NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
10661 | 1q38 | cing | 1-original | 5 | XPLOR/CNS | peak |
REMARK noe peaks generated by Felix 99.0 from ana_0418.dba database REMARK using 0.150E+00 seconds mixing time REMARK vweak < 4.2 , upper limit 6.0 REMARK weak < 3.6 , upper limit 5.0 REMARK medium < 3.0 , upper limit 3.6 REMARK strong < 2.5 , upper limit 2.7 REMARK dnoe: 2.922093 position 4.507861 3.708524 ASSI { 2 } ( attr rmsd >= 3.648524 and attr rmsd <= 3.768524 ) (( attr rmsd >= 4.467861 and attr rmsd <= 4.547861 ) and bondedto ( attr rmsd >= 49.91522 and attr rmsd <= 51.51522 )) 3.0 3.0 0.5999999 peak 2 ppm1 3.708524 ppm2 4.507861 volume 12200000 weight 1.0 REMARK dnoe: 3.010607 position 4.508025 3.554088 ASSI { 3 } ( attr rmsd >= 3.494088 and attr rmsd <= 3.614088 ) (( attr rmsd >= 4.468025 and attr rmsd <= 4.548025 ) and bondedto ( attr rmsd >= 49.91522 and attr rmsd <= 51.51522 )) 3.6 3.6 1.4 peak 3 ppm1 3.554088 ppm2 4.508025 volume 10200000 weight 1.0 REMARK dnoe: 2.795897 position 4.506759 1.265165 ASSI { 4 } ( attr rmsd >= 1.205165 and attr rmsd <= 1.325165 ) (( attr rmsd >= 4.466759 and attr rmsd <= 4.546759 ) and bondedto ( attr rmsd >= 49.93885 and attr rmsd <= 51.53885 )) 3.0 3.0 0.5999999 peak 4 ppm1 1.265165 ppm2 4.506759 volume 15899999 weight 1.0 REMARK dnoe: 2.823181 position 3.931607 4.765886 ASSI { 5 } ( attr rmsd >= 4.705886 and attr rmsd <= 4.825886 ) (( attr rmsd >= 3.891607 and attr rmsd <= 3.971607 ) and bondedto ( attr rmsd >= 50.01738 and attr rmsd <= 51.61738 )) 3.0 3.0 0.5999999 peak 5 ppm1 4.765886 ppm2 3.931607 volume 15000001 weight 1.0 REMARK dnoe: 2.807795 position 3.689429 4.765886 ASSI { 6 } ( attr rmsd >= 4.705886 and attr rmsd <= 4.825886 ) (( attr rmsd >= 3.649429 and attr rmsd <= 3.729429 ) and bondedto ( attr rmsd >= 50.01738 and attr rmsd <= 51.61738 )) 3.0 3.0 0.5999999 peak 6 ppm1 4.765886 ppm2 3.689429 volume 15500000 weight 1.0 REMARK dnoe: 2.58762 position 3.927738 3.690888 ASSI { 7 } ( attr rmsd >= 3.630888 and attr rmsd <= 3.750888 ) (( attr rmsd >= 3.887738 and attr rmsd <= 3.967738 ) and bondedto ( attr rmsd >= 50.02831 and attr rmsd <= 51.62831 )) 3.0 3.0 0.5999999 peak 7 ppm1 3.690888 ppm2 3.927738 volume 25300000 weight 1.0 REMARK dnoe: 2.536763 position 3.685888 3.917612 ASSI { 8 } ( attr rmsd >= 3.857612 and attr rmsd <= 3.977612 ) (( attr rmsd >= 3.645888 and attr rmsd <= 3.725888 ) and bondedto ( attr rmsd >= 50.07447 and attr rmsd <= 51.67447 )) 3.0 3.0 0.5999999 peak 8 ppm1 3.917612 ppm2 3.685888 volume 28500000 weight 1.0 REMARK dnoe: 2.914185 position 3.525216 4.25379 ASSI { 9 } ( attr rmsd >= 4.19379 and attr rmsd <= 4.31379 ) (( attr rmsd >= 3.485216 and attr rmsd <= 3.565216 ) and bondedto ( attr rmsd >= 50.01891 and attr rmsd <= 51.61891 )) 3.0 3.0 0.5999999 peak 9 ppm1 4.25379 ppm2 3.525216 volume 12400000 weight 1.0 REMARK dnoe: 2.422271 position 3.521042 3.798385 ASSI { 10 } ( attr rmsd >= 3.738385 and attr rmsd <= 3.858385 ) (( attr rmsd >= 3.481042 and attr rmsd <= 3.561042 ) and bondedto ( attr rmsd >= 50.00797 and attr rmsd <= 51.60797 )) 2.5 2.5 0.2 peak 10 ppm1 3.798385 ppm2 3.521042 volume 37600000 weight 1.0 REMARK dnoe: 3.127241 position 3.797902 4.593899 ASSI { 11 } ( attr rmsd >= 4.533899 and attr rmsd <= 4.653899 ) (( attr rmsd >= 3.757902 and attr rmsd <= 3.837902 ) and bondedto ( attr rmsd >= 50.06069 and attr rmsd <= 51.66069 )) 3.6 3.6 1.4 peak 11 ppm1 4.593899 ppm2 3.797902 volume 8120000 weight 1.0 REMARK dnoe: 2.859246 position 3.808572 4.271384 ASSI { 12 } ( attr rmsd >= 4.211384 and attr rmsd <= 4.331384 ) (( attr rmsd >= 3.768572 and attr rmsd <= 3.848572 ) and bondedto ( attr rmsd >= 50.03072 and attr rmsd <= 51.63072 )) 3.0 3.0 0.5999999 peak 12 ppm1 4.271384 ppm2 3.808572 volume 13900000 weight 1.0 REMARK dnoe: 2.327284 position 3.803835 3.516945 ASSI { 13 } ( attr rmsd >= 3.456945 and attr rmsd <= 3.576945 ) (( attr rmsd >= 3.763835 and attr rmsd <= 3.843835 ) and bondedto ( attr rmsd >= 49.68598 and attr rmsd <= 51.28598 )) 2.5 2.5 0.2 peak 13 ppm1 3.516945 ppm2 3.803835 volume 47800000 weight 1.0 REMARK dnoe: 1.699687 position 3.708398 3.565796 ASSI { 14 } ( attr rmsd >= 3.505796 and attr rmsd <= 3.625796 ) (( attr rmsd >= 3.668398 and attr rmsd <= 3.748398 ) and bondedto ( attr rmsd >= 49.76691 and attr rmsd <= 51.36691 )) 2.5 2.5 0.2 peak 14 ppm1 3.565796 ppm2 3.708398 volume 315000000 weight 1.0 REMARK dnoe: 3.023084 position 3.644219 4.591944 ASSI { 15 } ( attr rmsd >= 4.531944 and attr rmsd <= 4.651944 ) (( attr rmsd >= 3.604219 and attr rmsd <= 3.684219 ) and bondedto ( attr rmsd >= 50.07097 and attr rmsd <= 51.67097 )) 3.6 3.6 1.4 peak 15 ppm1 4.591944 ppm2 3.644219 volume 9950000 weight 1.0 REMARK dnoe: 2.316899 position 3.712197 4.520923 ASSI { 16 } ( attr rmsd >= 4.460923 and attr rmsd <= 4.580923 ) (( attr rmsd >= 3.672197 and attr rmsd <= 3.752197 ) and bondedto ( attr rmsd >= 49.81285 and attr rmsd <= 51.41285 )) 2.5 2.5 0.2 peak 16 ppm1 4.520923 ppm2 3.712197 volume 49100000 weight 1.0 REMARK dnoe: 2.397419 position 3.581025 4.531342 ASSI { 17 } ( attr rmsd >= 4.471342 and attr rmsd <= 4.591342 ) (( attr rmsd >= 3.541025 and attr rmsd <= 3.621025 ) and bondedto ( attr rmsd >= 49.78310 and attr rmsd <= 51.38310 )) 2.5 2.5 0.2 peak 17 ppm1 4.531342 ppm2 3.581025 volume 40000000 weight 1.0 REMARK dnoe: 3.020559 position 3.646095 4.1209 ASSI { 18 } ( attr rmsd >= 4.0609 and attr rmsd <= 4.1809 ) (( attr rmsd >= 3.606095 and attr rmsd <= 3.686095 ) and bondedto ( attr rmsd >= 50.03531 and attr rmsd <= 51.63531 )) 3.6 3.6 1.4 peak 18 ppm1 4.1209 ppm2 3.646095 volume 10000000 weight 1.0 REMARK dnoe: 1.867577 position 3.644102 3.798385 ASSI { 19 } ( attr rmsd >= 3.738385 and attr rmsd <= 3.858385 ) (( attr rmsd >= 3.604102 and attr rmsd <= 3.684102 ) and bondedto ( attr rmsd >= 50.03094 and attr rmsd <= 51.63094 )) 2.5 2.5 0.2 peak 19 ppm1 3.798385 ppm2 3.644102 volume 179000000 weight 1.0 REMARK dnoe: 3.172449 position 3.801279 4.12481 ASSI { 20 } ( attr rmsd >= 4.06481 and attr rmsd <= 4.18481 ) (( attr rmsd >= 3.761279 and attr rmsd <= 3.841279 ) and bondedto ( attr rmsd >= 50.02131 and attr rmsd <= 51.62131 )) 3.6 3.6 1.4 peak 20 ppm1 4.12481 ppm2 3.801279 volume 7450000 weight 1.0 REMARK dnoe: 2.095894 position 3.798113 3.649856 ASSI { 21 } ( attr rmsd >= 3.589856 and attr rmsd <= 3.709856 ) (( attr rmsd >= 3.758113 and attr rmsd <= 3.838113 ) and bondedto ( attr rmsd >= 49.86513 and attr rmsd <= 51.46513 )) 2.5 2.5 0.2 peak 21 ppm1 3.649856 ppm2 3.798113 volume 89600000 weight 1.0 REMARK dnoe: 2.951012 position 3.929028 2.05926 ASSI { 22 } ( attr rmsd >= 1.99926 and attr rmsd <= 2.11926 ) (( attr rmsd >= 3.889028 and attr rmsd <= 3.969028 ) and bondedto ( attr rmsd >= 49.99856 and attr rmsd <= 51.59856 )) 3.0 3.0 0.5999999 peak 22 ppm1 2.05926 ppm2 3.929028 volume 11500000 weight 1.0 REMARK dnoe: 2.601515 position 3.929028 1.924737 ASSI { 23 } ( attr rmsd >= 1.864737 and attr rmsd <= 1.984737 ) (( attr rmsd >= 3.889028 and attr rmsd <= 3.969028 ) and bondedto ( attr rmsd >= 49.99397 and attr rmsd <= 51.59397 )) 3.0 3.0 0.5999999 peak 23 ppm1 1.924737 ppm2 3.929028 volume 24500000 weight 1.0 REMARK dnoe: 2.548829 position 3.79877 1.86942 ASSI { 24 } ( attr rmsd >= 1.80942 and attr rmsd <= 1.92942 ) (( attr rmsd >= 3.75877 and attr rmsd <= 3.83877 ) and bondedto ( attr rmsd >= 50.00885 and attr rmsd <= 51.60885 )) 3.0 3.0 0.5999999 peak 24 ppm1 1.86942 ppm2 3.79877 volume 27700002 weight 1.0 REMARK dnoe: 2.07628 position 3.674819 1.92783 ASSI { 25 } ( attr rmsd >= 1.86783 and attr rmsd <= 1.98783 ) (( attr rmsd >= 3.634819 and attr rmsd <= 3.714819 ) and bondedto ( attr rmsd >= 49.73695 and attr rmsd <= 51.33695 )) 2.5 2.5 0.2 peak 25 ppm1 1.92783 ppm2 3.674819 volume 94800000 weight 1.0 REMARK dnoe: 2.085172 position 3.599057 1.942761 ASSI { 26 } ( attr rmsd >= 1.882761 and attr rmsd <= 2.002761 ) (( attr rmsd >= 3.559057 and attr rmsd <= 3.639057 ) and bondedto ( attr rmsd >= 49.76079 and attr rmsd <= 51.36079 )) 2.5 2.5 0.2 peak 26 ppm1 1.942761 ppm2 3.599057 volume 92400000 weight 1.0 REMARK dnoe: 2.411697 position 3.53197 1.999603 ASSI { 27 } ( attr rmsd >= 1.939603 and attr rmsd <= 2.059603 ) (( attr rmsd >= 3.49197 and attr rmsd <= 3.57197 ) and bondedto ( attr rmsd >= 50.10750 and attr rmsd <= 51.70750 )) 2.5 2.5 0.2 peak 27 ppm1 1.999603 ppm2 3.53197 volume 38600000 weight 1.0 REMARK dnoe: 2.475531 position 3.79877 1.997197 ASSI { 28 } ( attr rmsd >= 1.937197 and attr rmsd <= 2.057197 ) (( attr rmsd >= 3.75877 and attr rmsd <= 3.83877 ) and bondedto ( attr rmsd >= 50.00885 and attr rmsd <= 51.60885 )) 2.5 2.5 0.2 peak 28 ppm1 1.997197 ppm2 3.79877 volume 33000002 weight 1.0 REMARK dnoe: 2.873195 position 3.693743 2.199239 ASSI { 29 } ( attr rmsd >= 2.139239 and attr rmsd <= 2.259239 ) (( attr rmsd >= 3.653743 and attr rmsd <= 3.733743 ) and bondedto ( attr rmsd >= 49.93513 and attr rmsd <= 51.53513 )) 3.0 3.0 0.5999999 peak 29 ppm1 2.199239 ppm2 3.693743 volume 13500001 weight 1.0 REMARK dnoe: 3.258911 position 3.65381 1.167828 ASSI { 30 } ( attr rmsd >= 1.107828 and attr rmsd <= 1.227828 ) (( attr rmsd >= 3.61381 and attr rmsd <= 3.69381 ) and bondedto ( attr rmsd >= 50.08278 and attr rmsd <= 51.68278 )) 3.6 3.6 1.4 peak 30 ppm1 1.167828 ppm2 3.65381 volume 6340000 weight 1.0 REMARK dnoe: 3.412426 position 3.805077 1.16583 ASSI { 31 } ( attr rmsd >= 1.10583 and attr rmsd <= 1.22583 ) (( attr rmsd >= 3.765077 and attr rmsd <= 3.845077 ) and bondedto ( attr rmsd >= 50.11384 and attr rmsd <= 51.71384 )) 3.6 3.6 1.4 peak 31 ppm1 1.16583 ppm2 3.805077 volume 4810000 weight 1.0 REMARK dnoe: 3.541418 position 3.811385 0.7695882 ASSI { 32 } ( attr rmsd >= 0.7095882 and attr rmsd <= 0.8295882 ) (( attr rmsd >= 3.771385 and attr rmsd <= 3.851385 ) and bondedto ( attr rmsd >= 50.14228 and attr rmsd <= 51.74228 )) 3.6 3.6 1.4 peak 32 ppm1 0.7695882 ppm2 3.811385 volume 3850000 weight 1.0 REMARK dnoe: 3.197244 position 3.527772 0.7573857 ASSI { 33 } ( attr rmsd >= 0.6973857 and attr rmsd <= 0.8173857 ) (( attr rmsd >= 3.487772 and attr rmsd <= 3.567772 ) and bondedto ( attr rmsd >= 50.06550 and attr rmsd <= 51.66550 )) 3.6 3.6 1.4 peak 33 ppm1 0.7573857 ppm2 3.527772 volume 7110001 weight 1.0 REMARK dnoe: 3.220299 position 3.529859 0.5892224 ASSI { 34 } ( attr rmsd >= 0.5292224 and attr rmsd <= 0.6492224 ) (( attr rmsd >= 3.489859 and attr rmsd <= 3.569859 ) and bondedto ( attr rmsd >= 50.01519 and attr rmsd <= 51.61519 )) 3.6 3.6 1.4 peak 34 ppm1 0.5892224 ppm2 3.529859 volume 6810000 weight 1.0 REMARK dnoe: 3.253799 position 3.809275 0.5955377 ASSI { 35 } ( attr rmsd >= 0.5355377 and attr rmsd <= 0.6555377 ) (( attr rmsd >= 3.769275 and attr rmsd <= 3.849275 ) and bondedto ( attr rmsd >= 50.14228 and attr rmsd <= 51.74228 )) 3.6 3.6 1.4 peak 35 ppm1 0.5955377 ppm2 3.809275 volume 6400000 weight 1.0 REMARK dnoe: 3.606762 position 3.803225 2.223084 ASSI { 36 } ( attr rmsd >= 2.163084 and attr rmsd <= 2.283084 ) (( attr rmsd >= 3.763225 and attr rmsd <= 3.843225 ) and bondedto ( attr rmsd >= 50.04691 and attr rmsd <= 51.64691 )) 4.2 4.2 1.8 peak 36 ppm1 2.223084 ppm2 3.803225 volume 3450000 weight 1.0 REMARK dnoe: 3.564952 position 3.926073 1.685703 ASSI { 37 } ( attr rmsd >= 1.625703 and attr rmsd <= 1.745703 ) (( attr rmsd >= 3.886073 and attr rmsd <= 3.966073 ) and bondedto ( attr rmsd >= 50.12368 and attr rmsd <= 51.72368 )) 3.6 3.6 1.4 peak 37 ppm1 1.685703 ppm2 3.926073 volume 3700000 weight 1.0 REMARK dnoe: 3.26408 position 3.688186 1.679087 ASSI { 38 } ( attr rmsd >= 1.619087 and attr rmsd <= 1.739087 ) (( attr rmsd >= 3.648186 and attr rmsd <= 3.728186 ) and bondedto ( attr rmsd >= 50.13550 and attr rmsd <= 51.73550 )) 3.6 3.6 1.4 peak 38 ppm1 1.679087 ppm2 3.688186 volume 6280000 weight 1.0 REMARK dnoe: 3.553834 position 3.930365 2.214642 ASSI { 39 } ( attr rmsd >= 2.154642 and attr rmsd <= 2.274642 ) (( attr rmsd >= 3.890365 and attr rmsd <= 3.970365 ) and bondedto ( attr rmsd >= 50.06200 and attr rmsd <= 51.66200 )) 3.6 3.6 1.4 peak 39 ppm1 2.214642 ppm2 3.930365 volume 3770000 weight 1.0 REMARK dnoe: 2.959654 position 1.514883 9.413229 ASSI { 40 } ( attr rmsd >= 9.353229 and attr rmsd <= 9.473229 ) (( attr rmsd >= 1.474883 and attr rmsd <= 1.554883 ) and bondedto ( attr rmsd >= 22.04444 and attr rmsd <= 23.64444 )) 3.0 3.0 0.5999999 peak 40 ppm1 9.413229 ppm2 1.514883 volume 11300000 weight 1.0 REMARK dnoe: 3.516007 position 1.521097 9.090994 ASSI { 41 } ( attr rmsd >= 9.030993 and attr rmsd <= 9.150994 ) (( attr rmsd >= 1.481097 and attr rmsd <= 1.561097 ) and bondedto ( attr rmsd >= 22.15446 and attr rmsd <= 23.75446 )) 3.6 3.6 1.4 peak 41 ppm1 9.090994 ppm2 1.521097 volume 4020000 weight 1.0 REMARK dnoe: 2.726206 position 1.518611 8.49808 ASSI { 42 } ( attr rmsd >= 8.43808 and attr rmsd <= 8.558081 ) (( attr rmsd >= 1.478611 and attr rmsd <= 1.558611 ) and bondedto ( attr rmsd >= 22.04444 and attr rmsd <= 23.64444 )) 3.0 3.0 0.5999999 peak 42 ppm1 8.49808 ppm2 1.518611 volume 18500000 weight 1.0 REMARK dnoe: 3.360874 position 1.514883 6.577558 ASSI { 43 } ( attr rmsd >= 6.517558 and attr rmsd <= 6.637558 ) (( attr rmsd >= 1.474883 and attr rmsd <= 1.554883 ) and bondedto ( attr rmsd >= 22.15446 and attr rmsd <= 23.75446 )) 3.6 3.6 1.4 peak 43 ppm1 6.577558 ppm2 1.514883 volume 5270000 weight 1.0 REMARK dnoe: 2.596243 position 1.511061 6.805636 ASSI { 45 } ( attr rmsd >= 6.745636 and attr rmsd <= 6.865636 ) (( attr rmsd >= 1.471061 and attr rmsd <= 1.551061 ) and bondedto ( attr rmsd >= 21.90138 and attr rmsd <= 23.50138 )) 3.0 3.0 0.5999999 peak 45 ppm1 6.805636 ppm2 1.511061 volume 24800000 weight 1.0 REMARK dnoe: 3.118973 position 0.7149749 6.875453 ASSI { 46 } ( attr rmsd >= 6.815453 and attr rmsd <= 6.935453 ) (( attr rmsd >= 0.6749749 and attr rmsd <= 0.7549749 ) and bondedto ( attr rmsd >= 22.06631 and attr rmsd <= 23.66631 )) 3.6 3.6 1.4 peak 46 ppm1 6.875453 ppm2 0.7149749 volume 8250000 weight 1.0 REMARK dnoe: 2.855832 position 0.7148812 7.140396 ASSI { 47 } ( attr rmsd >= 7.080396 and attr rmsd <= 7.200396 ) (( attr rmsd >= 0.6748812 and attr rmsd <= 0.7548812 ) and bondedto ( attr rmsd >= 22.15446 and attr rmsd <= 23.75446 )) 3.0 3.0 0.5999999 peak 47 ppm1 7.140396 ppm2 0.7148812 volume 14000000 weight 1.0 REMARK dnoe: 3.736686 position 0.7174137 6.577558 ASSI { 48 } ( attr rmsd >= 6.517558 and attr rmsd <= 6.637558 ) (( attr rmsd >= 0.6774137 and attr rmsd <= 0.7574137 ) and bondedto ( attr rmsd >= 22.19865 and attr rmsd <= 23.79865 )) 4.2 4.2 1.8 peak 48 ppm1 6.577558 ppm2 0.7174137 volume 0.279e+07 weight 1.0 REMARK dnoe: 3.383729 position 0.7149749 8.102676 ASSI { 49 } ( attr rmsd >= 8.042676 and attr rmsd <= 8.162677 ) (( attr rmsd >= 0.6749749 and attr rmsd <= 0.7549749 ) and bondedto ( attr rmsd >= 22.04882 and attr rmsd <= 23.64882 )) 3.6 3.6 1.4 peak 49 ppm1 8.102676 ppm2 0.7149749 volume 5060000 weight 1.0 REMARK dnoe: 2.784343 position 1.511061 7.029053 ASSI { 50 } ( attr rmsd >= 6.969053 and attr rmsd <= 7.089053 ) (( attr rmsd >= 1.471061 and attr rmsd <= 1.551061 ) and bondedto ( attr rmsd >= 22.00026 and attr rmsd <= 23.60026 )) 3.0 3.0 0.5999999 peak 50 ppm1 7.029053 ppm2 1.511061 volume 16300000 weight 1.0 REMARK dnoe: 3.221087 position 1.509701 7.318699 ASSI { 51 } ( attr rmsd >= 7.258699 and attr rmsd <= 7.378699 ) (( attr rmsd >= 1.469701 and attr rmsd <= 1.549701 ) and bondedto ( attr rmsd >= 22.02235 and attr rmsd <= 23.62235 )) 3.6 3.6 1.4 peak 51 ppm1 7.318699 ppm2 1.509701 volume 6800000 weight 1.0 REMARK dnoe: 3.920995 position 1.145166 9.456194 ASSI { 52 } ( attr rmsd >= 9.396194 and attr rmsd <= 9.516194 ) (( attr rmsd >= 1.105166 and attr rmsd <= 1.185166 ) and bondedto ( attr rmsd >= 22.28680 and attr rmsd <= 23.88680 )) 4.2 4.2 1.8 peak 52 ppm1 9.456194 ppm2 1.145166 volume 0.209e+07 weight 1.0 REMARK dnoe: 3.656084 position 1.14465 8.635568 ASSI { 53 } ( attr rmsd >= 8.575567 and attr rmsd <= 8.695568 ) (( attr rmsd >= 1.10465 and attr rmsd <= 1.18465 ) and bondedto ( attr rmsd >= 22.30890 and attr rmsd <= 23.90890 )) 4.2 4.2 1.8 peak 53 ppm1 8.635568 ppm2 1.14465 volume 3180000 weight 1.0 REMARK dnoe: 3.5131 position 1.14465 6.895496 ASSI { 54 } ( attr rmsd >= 6.835496 and attr rmsd <= 6.955496 ) (( attr rmsd >= 1.10465 and attr rmsd <= 1.18465 ) and bondedto ( attr rmsd >= 22.22075 and attr rmsd <= 23.82075 )) 3.6 3.6 1.4 peak 54 ppm1 6.895496 ppm2 1.14465 volume 0.404e+07 weight 1.0 REMARK dnoe: 4.418966 position 1.14465 6.586151 ASSI { 55 } ( attr rmsd >= 6.526151 and attr rmsd <= 6.646151 ) (( attr rmsd >= 1.10465 and attr rmsd <= 1.18465 ) and bondedto ( attr rmsd >= 22.33099 and attr rmsd <= 23.93099 )) 4.2 4.2 1.8 peak 55 ppm1 6.586151 ppm2 1.14465 volume 1020000 weight 1.0 REMARK dnoe: 3.620893 position 1.150372 6.760158 ASSI { 56 } ( attr rmsd >= 6.700158 and attr rmsd <= 6.820158 ) (( attr rmsd >= 1.110372 and attr rmsd <= 1.190372 ) and bondedto ( attr rmsd >= 22.22075 and attr rmsd <= 23.82075 )) 4.2 4.2 1.8 peak 56 ppm1 6.760158 ppm2 1.150372 volume 3370000 weight 1.0 REMARK dnoe: 3.310483 position 1.509795 7.179064 ASSI { 57 } ( attr rmsd >= 7.119064 and attr rmsd <= 7.239064 ) (( attr rmsd >= 1.469795 and attr rmsd <= 1.549795 ) and bondedto ( attr rmsd >= 22.04444 and attr rmsd <= 23.64444 )) 3.6 3.6 1.4 peak 57 ppm1 7.179064 ppm2 1.509795 volume 5770000 weight 1.0 REMARK dnoe: 2.363231 position 1.510803 4.788636 ASSI { 58 } ( attr rmsd >= 4.728636 and attr rmsd <= 4.848636 ) (( attr rmsd >= 1.470803 and attr rmsd <= 1.550803 ) and bondedto ( attr rmsd >= 21.89941 and attr rmsd <= 23.49941 )) 2.5 2.5 0.2 peak 58 ppm1 4.788636 ppm2 1.510803 volume 43600000 weight 1.0 REMARK dnoe: 2.498781 position 0.7176721 3.832113 ASSI { 59 } ( attr rmsd >= 3.772113 and attr rmsd <= 3.892113 ) (( attr rmsd >= 0.6776721 and attr rmsd <= 0.7576721 ) and bondedto ( attr rmsd >= 22.19865 and attr rmsd <= 23.79865 )) 2.5 2.5 0.2 peak 59 ppm1 3.832113 ppm2 0.7176721 volume 31200000 weight 1.0 REMARK dnoe: 3.080376 position 0.7143888 4.719334 ASSI { 60 } ( attr rmsd >= 4.659334 and attr rmsd <= 4.779334 ) (( attr rmsd >= 0.6743888 and attr rmsd <= 0.7543888 ) and bondedto ( attr rmsd >= 22.22075 and attr rmsd <= 23.82075 )) 3.6 3.6 1.4 peak 60 ppm1 4.719334 ppm2 0.7143888 volume 8890000 weight 1.0 REMARK dnoe: 2.955311 position 1.143947 4.712889 ASSI { 62 } ( attr rmsd >= 4.652889 and attr rmsd <= 4.772889 ) (( attr rmsd >= 1.103947 and attr rmsd <= 1.183947 ) and bondedto ( attr rmsd >= 22.22075 and attr rmsd <= 23.82075 )) 3.0 3.0 0.5999999 peak 62 ppm1 4.712889 ppm2 1.143947 volume 11400000 weight 1.0 REMARK dnoe: 2.781506 position 1.142564 4.498066 ASSI { 63 } ( attr rmsd >= 4.438066 and attr rmsd <= 4.558066 ) (( attr rmsd >= 1.102564 and attr rmsd <= 1.182564 ) and bondedto ( attr rmsd >= 22.26471 and attr rmsd <= 23.86471 )) 3.0 3.0 0.5999999 peak 63 ppm1 4.498066 ppm2 1.142564 volume 16400000 weight 1.0 REMARK dnoe: 2.770357 position 1.145166 4.311169 ASSI { 64 } ( attr rmsd >= 4.251169 and attr rmsd <= 4.371169 ) (( attr rmsd >= 1.105166 and attr rmsd <= 1.185166 ) and bondedto ( attr rmsd >= 22.24284 and attr rmsd <= 23.84284 )) 3.0 3.0 0.5999999 peak 64 ppm1 4.311169 ppm2 1.145166 volume 16800000 weight 1.0 REMARK dnoe: 3.373801 position 1.511624 5.624557 ASSI { 65 } ( attr rmsd >= 5.564557 and attr rmsd <= 5.684557 ) (( attr rmsd >= 1.471624 and attr rmsd <= 1.551624 ) and bondedto ( attr rmsd >= 22.00835 and attr rmsd <= 23.60835 )) 3.6 3.6 1.4 peak 65 ppm1 5.624557 ppm2 1.511624 volume 5150000 weight 1.0 REMARK dnoe: 4.00878 position 1.514086 4.290718 ASSI { 66 } ( attr rmsd >= 4.230718 and attr rmsd <= 4.350718 ) (( attr rmsd >= 1.474086 and attr rmsd <= 1.554086 ) and bondedto ( attr rmsd >= 21.95694 and attr rmsd <= 23.55694 )) 4.2 4.2 1.8 peak 66 ppm1 4.290718 ppm2 1.514086 volume 1830000 weight 1.0 REMARK dnoe: 3.78574 position 1.510803 3.955744 ASSI { 67 } ( attr rmsd >= 3.895744 and attr rmsd <= 4.015744 ) (( attr rmsd >= 1.470803 and attr rmsd <= 1.550803 ) and bondedto ( attr rmsd >= 21.87994 and attr rmsd <= 23.47994 )) 4.2 4.2 1.8 peak 67 ppm1 3.955744 ppm2 1.510803 volume 0.258e+07 weight 1.0 REMARK dnoe: 3.606762 position 0.7209315 2.987856 ASSI { 68 } ( attr rmsd >= 2.927856 and attr rmsd <= 3.047856 ) (( attr rmsd >= 0.6809314 and attr rmsd <= 0.7609315 ) and bondedto ( attr rmsd >= 22.26471 and attr rmsd <= 23.86471 )) 4.2 4.2 1.8 peak 68 ppm1 2.987856 ppm2 0.7209315 volume 3450000 weight 1.0 REMARK dnoe: 3.933644 position 1.15811 4.97927 ASSI { 69 } ( attr rmsd >= 4.91927 and attr rmsd <= 5.03927 ) (( attr rmsd >= 1.11811 and attr rmsd <= 1.19811 ) and bondedto ( attr rmsd >= 22.35309 and attr rmsd <= 23.95309 )) 4.2 4.2 1.8 peak 69 ppm1 4.97927 ppm2 1.15811 volume 2050000 weight 1.0 REMARK dnoe: 3.693818 position 1.144346 3.927043 ASSI { 70 } ( attr rmsd >= 3.867043 and attr rmsd <= 3.987043 ) (( attr rmsd >= 1.104346 and attr rmsd <= 1.184346 ) and bondedto ( attr rmsd >= 22.22075 and attr rmsd <= 23.82075 )) 4.2 4.2 1.8 peak 70 ppm1 3.927043 ppm2 1.144346 volume 2990000 weight 1.0 REMARK dnoe: 3.652266 position 1.151685 2.190861 ASSI { 72 } ( attr rmsd >= 2.130861 and attr rmsd <= 2.250861 ) (( attr rmsd >= 1.111685 and attr rmsd <= 1.191685 ) and bondedto ( attr rmsd >= 22.35309 and attr rmsd <= 23.95309 )) 4.2 4.2 1.8 peak 72 ppm1 2.190861 ppm2 1.151685 volume 3200000 weight 1.0 REMARK dnoe: 3.708431 position 1.154194 1.93522 ASSI { 73 } ( attr rmsd >= 1.87522 and attr rmsd <= 1.99522 ) (( attr rmsd >= 1.114194 and attr rmsd <= 1.194194 ) and bondedto ( attr rmsd >= 22.26471 and attr rmsd <= 23.86471 )) 4.2 4.2 1.8 peak 73 ppm1 1.93522 ppm2 1.154194 volume 2920000 weight 1.0 REMARK dnoe: 3.523349 position 1.140242 1.767658 ASSI { 74 } ( attr rmsd >= 1.707658 and attr rmsd <= 1.827658 ) (( attr rmsd >= 1.100242 and attr rmsd <= 1.180242 ) and bondedto ( attr rmsd >= 22.22075 and attr rmsd <= 23.82075 )) 3.6 3.6 1.4 peak 74 ppm1 1.767658 ppm2 1.140242 volume 0.397e+07 weight 1.0 REMARK dnoe: 3.251264 position 1.148613 1.58291 ASSI { 75 } ( attr rmsd >= 1.52291 and attr rmsd <= 1.64291 ) (( attr rmsd >= 1.108613 and attr rmsd <= 1.188613 ) and bondedto ( attr rmsd >= 22.33099 and attr rmsd <= 23.93099 )) 3.6 3.6 1.4 peak 75 ppm1 1.58291 ppm2 1.148613 volume 6430000 weight 1.0 REMARK dnoe: 3.21794 position 1.145823 1.385273 ASSI { 76 } ( attr rmsd >= 1.325273 and attr rmsd <= 1.445273 ) (( attr rmsd >= 1.105823 and attr rmsd <= 1.185823 ) and bondedto ( attr rmsd >= 22.30890 and attr rmsd <= 23.90890 )) 3.6 3.6 1.4 peak 76 ppm1 1.385273 ppm2 1.145823 volume 6840000 weight 1.0 REMARK dnoe: 3.496003 position 1.143173 0.4035287 ASSI { 78 } ( attr rmsd >= 0.3435287 and attr rmsd <= 0.4635287 ) (( attr rmsd >= 1.103173 and attr rmsd <= 1.183173 ) and bondedto ( attr rmsd >= 22.33099 and attr rmsd <= 23.93099 )) 3.6 3.6 1.4 peak 78 ppm1 0.4035287 ppm2 1.143173 volume 4160000 weight 1.0 REMARK dnoe: 3.58293 position 1.140242 -0.1700506 ASSI { 79 } ( attr rmsd >= -0.2300506 and attr rmsd <= -0.1100506 ) (( attr rmsd >= 1.100242 and attr rmsd <= 1.180242 ) and bondedto ( attr rmsd >= 22.30890 and attr rmsd <= 23.90890 )) 3.6 3.6 1.4 peak 79 ppm1 -0.1700506 ppm2 1.140242 volume 3590000 weight 1.0 REMARK dnoe: 3.173159 position 1.509115 -0.0411563 ASSI { 80 } ( attr rmsd >= -0.1011563 and attr rmsd <= 0.0188437 ) (( attr rmsd >= 1.469115 and attr rmsd <= 1.549115 ) and bondedto ( attr rmsd >= 22.00026 and attr rmsd <= 23.60026 )) 3.6 3.6 1.4 peak 80 ppm1 -0.0411563 ppm2 1.509115 volume 7440000 weight 1.0 REMARK dnoe: 2.968476 position 1.509138 0.2638931 ASSI { 81 } ( attr rmsd >= 0.2038931 and attr rmsd <= 0.3238931 ) (( attr rmsd >= 1.469138 and attr rmsd <= 1.549138 ) and bondedto ( attr rmsd >= 22.11050 and attr rmsd <= 23.71050 )) 3.0 3.0 0.5999999 peak 81 ppm1 0.2638931 ppm2 1.509138 volume 11100000 weight 1.0 REMARK dnoe: 2.930154 position 1.508833 0.5517569 ASSI { 82 } ( attr rmsd >= 0.4917569 and attr rmsd <= 0.6117569 ) (( attr rmsd >= 1.468833 and attr rmsd <= 1.548833 ) and bondedto ( attr rmsd >= 22.04444 and attr rmsd <= 23.64444 )) 3.0 3.0 0.5999999 peak 82 ppm1 0.5517569 ppm2 1.508833 volume 12000000 weight 1.0 REMARK dnoe: 2.804787 position 1.510006 1.082371 ASSI { 83 } ( attr rmsd >= 1.022371 and attr rmsd <= 1.142371 ) (( attr rmsd >= 1.470006 and attr rmsd <= 1.550006 ) and bondedto ( attr rmsd >= 21.95607 and attr rmsd <= 23.55607 )) 3.0 3.0 0.5999999 peak 83 ppm1 1.082371 ppm2 1.510006 volume 15600000 weight 1.0 REMARK dnoe: 3.025623 position 1.511085 0.9685144 ASSI { 84 } ( attr rmsd >= 0.9085144 and attr rmsd <= 1.028514 ) (( attr rmsd >= 1.471085 and attr rmsd <= 1.551085 ) and bondedto ( attr rmsd >= 22.06631 and attr rmsd <= 23.66631 )) 3.6 3.6 1.4 peak 84 ppm1 0.9685144 ppm2 1.511085 volume 9900000 weight 1.0 REMARK dnoe: 2.59277 position 1.509842 1.782696 ASSI { 85 } ( attr rmsd >= 1.722696 and attr rmsd <= 1.842696 ) (( attr rmsd >= 1.469842 and attr rmsd <= 1.549842 ) and bondedto ( attr rmsd >= 22.04444 and attr rmsd <= 23.64444 )) 3.0 3.0 0.5999999 peak 85 ppm1 1.782696 ppm2 1.509842 volume 25000000 weight 1.0 REMARK dnoe: 2.30683 position 0.7142951 0.1049242 ASSI { 87 } ( attr rmsd >= 0.0449242 and attr rmsd <= 0.1649242 ) (( attr rmsd >= 0.6742951 and attr rmsd <= 0.7542951 ) and bondedto ( attr rmsd >= 22.15446 and attr rmsd <= 23.75446 )) 2.5 2.5 0.2 peak 87 ppm1 0.1049242 ppm2 0.7142951 volume 50400000 weight 1.0 REMARK dnoe: 2.991367 position 0.7116926 1.050148 ASSI { 88 } ( attr rmsd >= 0.990148 and attr rmsd <= 1.110148 ) (( attr rmsd >= 0.6716926 and attr rmsd <= 0.7516926 ) and bondedto ( attr rmsd >= 22.13260 and attr rmsd <= 23.73260 )) 3.0 3.0 0.5999999 peak 88 ppm1 1.050148 ppm2 0.7116926 volume 10600000 weight 1.0 REMARK dnoe: 2.820057 position 0.7139902 1.438978 ASSI { 89 } ( attr rmsd >= 1.378978 and attr rmsd <= 1.498978 ) (( attr rmsd >= 0.6739902 and attr rmsd <= 0.7539902 ) and bondedto ( attr rmsd >= 22.15446 and attr rmsd <= 23.75446 )) 3.0 3.0 0.5999999 peak 89 ppm1 1.438978 ppm2 0.7139902 volume 15099999 weight 1.0 REMARK dnoe: 2.386604 position 0.7145298 1.69247 ASSI { 91 } ( attr rmsd >= 1.63247 and attr rmsd <= 1.75247 ) (( attr rmsd >= 0.6745298 and attr rmsd <= 0.7545298 ) and bondedto ( attr rmsd >= 22.13260 and attr rmsd <= 23.73260 )) 2.5 2.5 0.2 peak 91 ppm1 1.69247 ppm2 0.7145298 volume 41100000 weight 1.0 REMARK dnoe: 2.281161 position 0.7149284 1.849291 ASSI { 92 } ( attr rmsd >= 1.789291 and attr rmsd <= 1.909291 ) (( attr rmsd >= 0.6749284 and attr rmsd <= 0.7549284 ) and bondedto ( attr rmsd >= 22.22075 and attr rmsd <= 23.82075 )) 2.5 2.5 0.2 peak 92 ppm1 1.849291 ppm2 0.7149284 volume 53899996 weight 1.0 REMARK dnoe: 3.178882 position 1.518729 0.1650743 ASSI { 93 } ( attr rmsd >= 0.1050743 and attr rmsd <= 0.2250743 ) (( attr rmsd >= 1.478729 and attr rmsd <= 1.558729 ) and bondedto ( attr rmsd >= 22.04444 and attr rmsd <= 23.64444 )) 3.6 3.6 1.4 peak 93 ppm1 0.1650743 ppm2 1.518729 volume 7360000 weight 1.0 REMARK dnoe: 2.736156 position 3.969453 4.978755 ASSI { 94 } ( attr rmsd >= 4.918755 and attr rmsd <= 5.038755 ) (( attr rmsd >= 3.929453 and attr rmsd <= 4.009453 ) and bondedto ( attr rmsd >= 49.77172 and attr rmsd <= 51.37172 )) 3.0 3.0 0.5999999 peak 94 ppm1 4.978755 ppm2 3.969453 volume 18100000 weight 1.0 REMARK dnoe: 2.938374 position 3.431773 4.978776 ASSI { 95 } ( attr rmsd >= 4.918776 and attr rmsd <= 5.038776 ) (( attr rmsd >= 3.391773 and attr rmsd <= 3.471773 ) and bondedto ( attr rmsd >= 49.76757 and attr rmsd <= 51.36757 )) 3.0 3.0 0.5999999 peak 95 ppm1 4.978776 ppm2 3.431773 volume 11800000 weight 1.0 REMARK dnoe: 3.483554 position 3.983077 6.902307 ASSI { 96 } ( attr rmsd >= 6.842307 and attr rmsd <= 6.962307 ) (( attr rmsd >= 3.943077 and attr rmsd <= 4.023077 ) and bondedto ( attr rmsd >= 49.63370 and attr rmsd <= 51.23370 )) 3.6 3.6 1.4 peak 96 ppm1 6.902307 ppm2 3.983077 volume 4250000 weight 1.0 REMARK dnoe: 3.917877 position 3.436604 6.89163 ASSI { 97 } ( attr rmsd >= 6.83163 and attr rmsd <= 6.95163 ) (( attr rmsd >= 3.396604 and attr rmsd <= 3.476604 ) and bondedto ( attr rmsd >= 49.71945 and attr rmsd <= 51.31945 )) 4.2 4.2 1.8 peak 97 ppm1 6.89163 ppm2 3.436604 volume 2100000 weight 1.0 REMARK dnoe: 3.560158 position 3.977613 6.588514 ASSI { 98 } ( attr rmsd >= 6.528514 and attr rmsd <= 6.648514 ) (( attr rmsd >= 3.937613 and attr rmsd <= 4.017613 ) and bondedto ( attr rmsd >= 49.76079 and attr rmsd <= 51.36079 )) 3.6 3.6 1.4 peak 98 ppm1 6.588514 ppm2 3.977613 volume 3730000 weight 1.0 REMARK dnoe: 3.569793 position 3.432031 6.591887 ASSI { 99 } ( attr rmsd >= 6.531887 and attr rmsd <= 6.651887 ) (( attr rmsd >= 3.392031 and attr rmsd <= 3.472031 ) and bondedto ( attr rmsd >= 49.59914 and attr rmsd <= 51.19914 )) 3.6 3.6 1.4 peak 99 ppm1 6.591887 ppm2 3.432031 volume 0.367e+07 weight 1.0 REMARK dnoe: 2.570956 position 3.968563 3.431445 ASSI { 100 } ( attr rmsd >= 3.371445 and attr rmsd <= 3.491445 ) (( attr rmsd >= 3.928563 and attr rmsd <= 4.008563 ) and bondedto ( attr rmsd >= 49.76210 and attr rmsd <= 51.36210 )) 3.0 3.0 0.5999999 peak 100 ppm1 3.431445 ppm2 3.968563 volume 26300002 weight 1.0 REMARK dnoe: 2.387573 position 3.431867 3.968654 ASSI { 101 } ( attr rmsd >= 3.908654 and attr rmsd <= 4.028654 ) (( attr rmsd >= 3.391867 and attr rmsd <= 3.471867 ) and bondedto ( attr rmsd >= 49.76757 and attr rmsd <= 51.36757 )) 2.5 2.5 0.2 peak 101 ppm1 3.968654 ppm2 3.431867 volume 41000000 weight 1.0 REMARK dnoe: 2.784343 position 3.969852 2.137155 ASSI { 102 } ( attr rmsd >= 2.077155 and attr rmsd <= 2.197155 ) (( attr rmsd >= 3.929852 and attr rmsd <= 4.009852 ) and bondedto ( attr rmsd >= 49.80279 and attr rmsd <= 51.40279 )) 3.0 3.0 0.5999999 peak 102 ppm1 2.137155 ppm2 3.969852 volume 16300000 weight 1.0 REMARK dnoe: 2.579194 position 3.955408 1.853588 ASSI { 104 } ( attr rmsd >= 1.793588 and attr rmsd <= 1.913588 ) (( attr rmsd >= 3.915408 and attr rmsd <= 3.995408 ) and bondedto ( attr rmsd >= 49.80279 and attr rmsd <= 51.40279 )) 3.0 3.0 0.5999999 peak 104 ppm1 1.853588 ppm2 3.955408 volume 25799998 weight 1.0 REMARK dnoe: 2.72867 position 3.974659 1.533501 ASSI { 105 } ( attr rmsd >= 1.473501 and attr rmsd <= 1.593501 ) (( attr rmsd >= 3.934659 and attr rmsd <= 4.014659 ) and bondedto ( attr rmsd >= 49.75860 and attr rmsd <= 51.35860 )) 3.0 3.0 0.5999999 peak 105 ppm1 1.533501 ppm2 3.974659 volume 18400000 weight 1.0 REMARK dnoe: 2.792977 position 3.972244 1.224155 ASSI { 106 } ( attr rmsd >= 1.164155 and attr rmsd <= 1.284155 ) (( attr rmsd >= 3.932244 and attr rmsd <= 4.012244 ) and bondedto ( attr rmsd >= 49.82488 and attr rmsd <= 51.42488 )) 3.0 3.0 0.5999999 peak 106 ppm1 1.224155 ppm2 3.972244 volume 16000000 weight 1.0 REMARK dnoe: 3.214815 position 3.969852 0.7503185 ASSI { 107 } ( attr rmsd >= 0.6903185 and attr rmsd <= 0.8103185 ) (( attr rmsd >= 3.929852 and attr rmsd <= 4.009852 ) and bondedto ( attr rmsd >= 49.78354 and attr rmsd <= 51.38354 )) 3.6 3.6 1.4 peak 107 ppm1 0.7503185 ppm2 3.969852 volume 6880000 weight 1.0 REMARK dnoe: 2.906424 position 3.437753 0.7503185 ASSI { 108 } ( attr rmsd >= 0.6903185 and attr rmsd <= 0.8103185 ) (( attr rmsd >= 3.397753 and attr rmsd <= 3.477753 ) and bondedto ( attr rmsd >= 49.70589 and attr rmsd <= 51.30589 )) 3.0 3.0 0.5999999 peak 108 ppm1 0.7503185 ppm2 3.437753 volume 12600000 weight 1.0 REMARK dnoe: 2.700088 position 3.432922 1.226303 ASSI { 109 } ( attr rmsd >= 1.166303 and attr rmsd <= 1.286303 ) (( attr rmsd >= 3.392922 and attr rmsd <= 3.472922 ) and bondedto ( attr rmsd >= 49.75860 and attr rmsd <= 51.35860 )) 3.0 3.0 0.5999999 peak 109 ppm1 1.226303 ppm2 3.432922 volume 19600000 weight 1.0 REMARK dnoe: 2.829504 position 3.435337 1.546025 ASSI { 110 } ( attr rmsd >= 1.486025 and attr rmsd <= 1.606025 ) (( attr rmsd >= 3.395337 and attr rmsd <= 3.475337 ) and bondedto ( attr rmsd >= 49.75160 and attr rmsd <= 51.35160 )) 3.0 3.0 0.5999999 peak 110 ppm1 1.546025 ppm2 3.435337 volume 14800000 weight 1.0 REMARK dnoe: 3.062274 position 3.432922 1.396014 ASSI { 111 } ( attr rmsd >= 1.336014 and attr rmsd <= 1.456014 ) (( attr rmsd >= 3.392922 and attr rmsd <= 3.472922 ) and bondedto ( attr rmsd >= 49.78070 and attr rmsd <= 51.38070 )) 3.6 3.6 1.4 peak 111 ppm1 1.396014 ppm2 3.432922 volume 9210000 weight 1.0 REMARK dnoe: 2.427681 position 3.432922 1.847143 ASSI { 112 } ( attr rmsd >= 1.787143 and attr rmsd <= 1.907143 ) (( attr rmsd >= 3.392922 and attr rmsd <= 3.472922 ) and bondedto ( attr rmsd >= 49.69254 and attr rmsd <= 51.29254 )) 2.5 2.5 0.2 peak 112 ppm1 1.847143 ppm2 3.432922 volume 37100000 weight 1.0 REMARK dnoe: 2.880351 position 3.435337 2.126714 ASSI { 113 } ( attr rmsd >= 2.066714 and attr rmsd <= 2.186714 ) (( attr rmsd >= 3.395337 and attr rmsd <= 3.475337 ) and bondedto ( attr rmsd >= 49.69998 and attr rmsd <= 51.29998 )) 3.0 3.0 0.5999999 peak 113 ppm1 2.126714 ppm2 3.435337 volume 13300000 weight 1.0 REMARK dnoe: 3.940077 position 3.952992 0.2560525 ASSI { 114 } ( attr rmsd >= 0.1960525 and attr rmsd <= 0.3160525 ) (( attr rmsd >= 3.912992 and attr rmsd <= 3.992992 ) and bondedto ( attr rmsd >= 49.74132 and attr rmsd <= 51.34132 )) 4.2 4.2 1.8 peak 114 ppm1 0.2560525 ppm2 3.952992 volume 2030000 weight 1.0 REMARK dnoe: 3.803135 position 3.437753 0.2760091 ASSI { 115 } ( attr rmsd >= 0.2160091 and attr rmsd <= 0.3360091 ) (( attr rmsd >= 3.397753 and attr rmsd <= 3.477753 ) and bondedto ( attr rmsd >= 49.74635 and attr rmsd <= 51.34635 )) 4.2 4.2 1.8 peak 115 ppm1 0.2760091 ppm2 3.437753 volume 0.251e+07 weight 1.0 REMARK dnoe: 2.839178 position 3.709383 1.260674 ASSI { 116 } ( attr rmsd >= 1.200674 and attr rmsd <= 1.320674 ) (( attr rmsd >= 3.669383 and attr rmsd <= 3.749383 ) and bondedto ( attr rmsd >= 49.71463 and attr rmsd <= 51.31463 )) 3.0 3.0 0.5999999 peak 116 ppm1 1.260674 ppm2 3.709383 volume 14500000 weight 1.0 REMARK dnoe: 2.784343 position 3.550166 1.264971 ASSI { 117 } ( attr rmsd >= 1.204971 and attr rmsd <= 1.324971 ) (( attr rmsd >= 3.510166 and attr rmsd <= 3.590166 ) and bondedto ( attr rmsd >= 49.73651 and attr rmsd <= 51.33651 )) 3.0 3.0 0.5999999 peak 117 ppm1 1.264971 ppm2 3.550166 volume 16300000 weight 1.0 REMARK dnoe: 2.577532 position 3.714636 1.784844 ASSI { 118 } ( attr rmsd >= 1.724844 and attr rmsd <= 1.844844 ) (( attr rmsd >= 3.674636 and attr rmsd <= 3.754636 ) and bondedto ( attr rmsd >= 49.80279 and attr rmsd <= 51.40279 )) 3.0 3.0 0.5999999 peak 118 ppm1 1.784844 ppm2 3.714636 volume 25900000 weight 1.0 REMARK dnoe: 2.47804 position 3.558138 1.784844 ASSI { 119 } ( attr rmsd >= 1.724844 and attr rmsd <= 1.844844 ) (( attr rmsd >= 3.518138 and attr rmsd <= 3.598138 ) and bondedto ( attr rmsd >= 49.73651 and attr rmsd <= 51.33651 )) 2.5 2.5 0.2 peak 119 ppm1 1.784844 ppm2 3.558138 volume 32800000 weight 1.0 REMARK dnoe: 3.252952 position 3.558138 2.18012 ASSI { 120 } ( attr rmsd >= 2.12012 and attr rmsd <= 2.24012 ) (( attr rmsd >= 3.518138 and attr rmsd <= 3.598138 ) and bondedto ( attr rmsd >= 49.64836 and attr rmsd <= 51.24836 )) 3.6 3.6 1.4 peak 120 ppm1 2.18012 ppm2 3.558138 volume 0.641e+07 weight 1.0 REMARK dnoe: 2.336332 position 3.553941 1.924544 ASSI { 121 } ( attr rmsd >= 1.864544 and attr rmsd <= 1.984544 ) (( attr rmsd >= 3.513941 and attr rmsd <= 3.593941 ) and bondedto ( attr rmsd >= 49.56020 and attr rmsd <= 51.16020 )) 2.5 2.5 0.2 peak 121 ppm1 1.924544 ppm2 3.553941 volume 46700000 weight 1.0 REMARK dnoe: 2.189698 position 3.71222 1.933073 ASSI { 122 } ( attr rmsd >= 1.873073 and attr rmsd <= 1.993073 ) (( attr rmsd >= 3.67222 and attr rmsd <= 3.75222 ) and bondedto ( attr rmsd >= 49.84676 and attr rmsd <= 51.44676 )) 2.5 2.5 0.2 peak 122 ppm1 1.933073 ppm2 3.71222 volume 68900000 weight 1.0 REMARK dnoe: 1.627297 position 3.57141 3.710243 ASSI { 123 } ( attr rmsd >= 3.650243 and attr rmsd <= 3.770243 ) (( attr rmsd >= 3.53141 and attr rmsd <= 3.61141 ) and bondedto ( attr rmsd >= 49.78310 and attr rmsd <= 51.38310 )) 2.5 2.5 0.2 peak 123 ppm1 3.710243 ppm2 3.57141 volume 409000000 weight 1.0 REMARK dnoe: 3.253799 position 0.7544632 9.479802 ASSI { 124 } ( attr rmsd >= 9.419802 and attr rmsd <= 9.539803 ) (( attr rmsd >= 0.7144632 and attr rmsd <= 0.7944632 ) and bondedto ( attr rmsd >= 21.17033 and attr rmsd <= 22.77033 )) 3.6 3.6 1.4 peak 124 ppm1 9.479802 ppm2 0.7544632 volume 6400000 weight 1.0 REMARK dnoe: 2.711742 position 0.752564 9.232068 ASSI { 125 } ( attr rmsd >= 9.172068 and attr rmsd <= 9.292068 ) (( attr rmsd >= 0.712564 and attr rmsd <= 0.792564 ) and bondedto ( attr rmsd >= 21.21409 and attr rmsd <= 22.81409 )) 3.0 3.0 0.5999999 peak 125 ppm1 9.232068 ppm2 0.752564 volume 19100000 weight 1.0 REMARK dnoe: 3.015554 position 1.067738 9.007835 ASSI { 126 } ( attr rmsd >= 8.947835 and attr rmsd <= 9.067836 ) (( attr rmsd >= 1.027738 and attr rmsd <= 1.107738 ) and bondedto ( attr rmsd >= 21.25806 and attr rmsd <= 22.85806 )) 3.6 3.6 1.4 peak 126 ppm1 9.007835 ppm2 1.067738 volume 10100000 weight 1.0 REMARK dnoe: 2.778689 position 1.285578 6.909654 ASSI { 128 } ( attr rmsd >= 6.849654 and attr rmsd <= 6.969654 ) (( attr rmsd >= 1.245578 and attr rmsd <= 1.325578 ) and bondedto ( attr rmsd >= 21.30465 and attr rmsd <= 22.90465 )) 3.0 3.0 0.5999999 peak 128 ppm1 6.909654 ppm2 1.285578 volume 16500001 weight 1.0 REMARK dnoe: 3.254647 position 1.283092 6.726903 ASSI { 129 } ( attr rmsd >= 6.666903 and attr rmsd <= 6.786903 ) (( attr rmsd >= 1.243092 and attr rmsd <= 1.323092 ) and bondedto ( attr rmsd >= 21.54286 and attr rmsd <= 23.14286 )) 3.6 3.6 1.4 peak 129 ppm1 6.726903 ppm2 1.283092 volume 6390000 weight 1.0 REMARK dnoe: 3.060615 position 1.144275 6.889202 ASSI { 130 } ( attr rmsd >= 6.829202 and attr rmsd <= 6.949202 ) (( attr rmsd >= 1.104275 and attr rmsd <= 1.184275 ) and bondedto ( attr rmsd >= 21.17033 and attr rmsd <= 22.77033 )) 3.6 3.6 1.4 peak 130 ppm1 6.889202 ppm2 1.144275 volume 9240000 weight 1.0 REMARK dnoe: 3.204801 position 0.7551429 5.979446 ASSI { 131 } ( attr rmsd >= 5.919446 and attr rmsd <= 6.039446 ) (( attr rmsd >= 0.7151429 and attr rmsd <= 0.7951429 ) and bondedto ( attr rmsd >= 21.17033 and attr rmsd <= 22.77033 )) 3.6 3.6 1.4 peak 131 ppm1 5.979446 ppm2 0.7551429 volume 7010000 weight 1.0 REMARK dnoe: 3.112096 position 1.285578 8.772925 ASSI { 132 } ( attr rmsd >= 8.712925 and attr rmsd <= 8.832926 ) (( attr rmsd >= 1.245578 and attr rmsd <= 1.325578 ) and bondedto ( attr rmsd >= 21.30181 and attr rmsd <= 22.90181 )) 3.6 3.6 1.4 peak 132 ppm1 8.772925 ppm2 1.285578 volume 8360001 weight 1.0 REMARK dnoe: 3.096251 position 1.067762 8.512366 ASSI { 133 } ( attr rmsd >= 8.452366 and attr rmsd <= 8.572367 ) (( attr rmsd >= 1.027762 and attr rmsd <= 1.107762 ) and bondedto ( attr rmsd >= 21.25806 and attr rmsd <= 22.85806 )) 3.6 3.6 1.4 peak 133 ppm1 8.512366 ppm2 1.067762 volume 8620000 weight 1.0 REMARK dnoe: 3.247069 position 0.7600906 8.943753 ASSI { 134 } ( attr rmsd >= 8.883753 and attr rmsd <= 9.003754 ) (( attr rmsd >= 0.7200906 and attr rmsd <= 0.8000906 ) and bondedto ( attr rmsd >= 21.25806 and attr rmsd <= 22.85806 )) 3.6 3.6 1.4 peak 134 ppm1 8.943753 ppm2 0.7600906 volume 6480000 weight 1.0 REMARK dnoe: 3.316256 position 0.7551429 8.578575 ASSI { 135 } ( attr rmsd >= 8.518575 and attr rmsd <= 8.638576 ) (( attr rmsd >= 0.7151429 and attr rmsd <= 0.7951429 ) and bondedto ( attr rmsd >= 21.27993 and attr rmsd <= 22.87993 )) 3.6 3.6 1.4 peak 135 ppm1 8.578575 ppm2 0.7551429 volume 5710000 weight 1.0 REMARK dnoe: 3.124043 position 0.7625766 8.119432 ASSI { 136 } ( attr rmsd >= 8.059432 and attr rmsd <= 8.179433 ) (( attr rmsd >= 0.7225766 and attr rmsd <= 0.8025766 ) and bondedto ( attr rmsd >= 21.25806 and attr rmsd <= 22.85806 )) 3.6 3.6 1.4 peak 136 ppm1 8.119432 ppm2 0.7625766 volume 0.817e+07 weight 1.0 REMARK dnoe: 2.910286 position 1.151193 8.619155 ASSI { 137 } ( attr rmsd >= 8.559155 and attr rmsd <= 8.679155 ) (( attr rmsd >= 1.111193 and attr rmsd <= 1.191193 ) and bondedto ( attr rmsd >= 21.23597 and attr rmsd <= 22.83597 )) 3.0 3.0 0.5999999 peak 137 ppm1 8.619155 ppm2 1.151193 volume 12500000 weight 1.0 REMARK dnoe: 3.599839 position 1.181465 8.225662 ASSI { 138 } ( attr rmsd >= 8.165662 and attr rmsd <= 8.285663 ) (( attr rmsd >= 1.141465 and attr rmsd <= 1.221465 ) and bondedto ( attr rmsd >= 21.24580 and attr rmsd <= 22.84580 )) 3.6 3.6 1.4 peak 138 ppm1 8.225662 ppm2 1.181465 volume 3490000 weight 1.0 REMARK dnoe: 2.492169 position 0.8044558 4.319548 ASSI { 139 } ( attr rmsd >= 4.259548 and attr rmsd <= 4.379548 ) (( attr rmsd >= 0.7644558 and attr rmsd <= 0.8444558 ) and bondedto ( attr rmsd >= 20.92929 and attr rmsd <= 22.52929 )) 2.5 2.5 0.2 peak 139 ppm1 4.319548 ppm2 0.8044558 volume 31700000 weight 1.0 REMARK dnoe: 2.53234 position 0.7534785 4.035379 ASSI { 140 } ( attr rmsd >= 3.975379 and attr rmsd <= 4.095379 ) (( attr rmsd >= 0.7134785 and attr rmsd <= 0.7934785 ) and bondedto ( attr rmsd >= 21.25806 and attr rmsd <= 22.85806 )) 3.0 3.0 0.5999999 peak 140 ppm1 4.035379 ppm2 0.7534785 volume 28799998 weight 1.0 REMARK dnoe: 2.859246 position 0.7565498 3.82599 ASSI { 141 } ( attr rmsd >= 3.76599 and attr rmsd <= 3.88599 ) (( attr rmsd >= 0.7165498 and attr rmsd <= 0.7965498 ) and bondedto ( attr rmsd >= 21.03888 and attr rmsd <= 22.63888 )) 3.0 3.0 0.5999999 peak 141 ppm1 3.82599 ppm2 0.7565498 volume 13900000 weight 1.0 REMARK dnoe: 2.527969 position 0.9023075 3.644356 ASSI { 142 } ( attr rmsd >= 3.584356 and attr rmsd <= 3.704356 ) (( attr rmsd >= 0.8623075 and attr rmsd <= 0.9423075 ) and bondedto ( attr rmsd >= 20.86366 and attr rmsd <= 22.46366 )) 3.0 3.0 0.5999999 peak 142 ppm1 3.644356 ppm2 0.9023075 volume 29100000 weight 1.0 REMARK dnoe: 4.066329 position 1.281568 5.174352 ASSI { 143 } ( attr rmsd >= 5.114352 and attr rmsd <= 5.234352 ) (( attr rmsd >= 1.241568 and attr rmsd <= 1.321568 ) and bondedto ( attr rmsd >= 21.34599 and attr rmsd <= 22.94599 )) 4.2 4.2 1.8 peak 143 ppm1 5.174352 ppm2 1.281568 volume 1680000 weight 1.0 REMARK dnoe: 3.279043 position 1.283608 4.95622 ASSI { 144 } ( attr rmsd >= 4.89622 and attr rmsd <= 5.01622 ) (( attr rmsd >= 1.243608 and attr rmsd <= 1.323608 ) and bondedto ( attr rmsd >= 21.36021 and attr rmsd <= 22.96021 )) 3.6 3.6 1.4 peak 144 ppm1 4.95622 ppm2 1.283608 volume 6110000 weight 1.0 REMARK dnoe: 2.490861 position 1.281568 4.694823 ASSI { 145 } ( attr rmsd >= 4.634823 and attr rmsd <= 4.754823 ) (( attr rmsd >= 1.241568 and attr rmsd <= 1.321568 ) and bondedto ( attr rmsd >= 21.30552 and attr rmsd <= 22.90552 )) 2.5 2.5 0.2 peak 145 ppm1 4.694823 ppm2 1.281568 volume 31799998 weight 1.0 REMARK dnoe: 2.606863 position 1.282201 4.102726 ASSI { 146 } ( attr rmsd >= 4.042726 and attr rmsd <= 4.162726 ) (( attr rmsd >= 1.242201 and attr rmsd <= 1.322201 ) and bondedto ( attr rmsd >= 21.30246 and attr rmsd <= 22.90246 )) 3.0 3.0 0.5999999 peak 146 ppm1 4.102726 ppm2 1.282201 volume 24200000 weight 1.0 REMARK dnoe: 2.473039 position 1.067504 3.968547 ASSI { 147 } ( attr rmsd >= 3.908547 and attr rmsd <= 4.028547 ) (( attr rmsd >= 1.027504 and attr rmsd <= 1.107504 ) and bondedto ( attr rmsd >= 21.26942 and attr rmsd <= 22.86942 )) 2.5 2.5 0.2 peak 147 ppm1 3.968547 ppm2 1.067504 volume 33199998 weight 1.0 REMARK dnoe: 2.429869 position 1.069521 4.762514 ASSI { 148 } ( attr rmsd >= 4.702514 and attr rmsd <= 4.822514 ) (( attr rmsd >= 1.029521 and attr rmsd <= 1.109521 ) and bondedto ( attr rmsd >= 21.27512 and attr rmsd <= 22.87512 )) 2.5 2.5 0.2 peak 148 ppm1 4.762514 ppm2 1.069521 volume 36900000 weight 1.0 REMARK dnoe: 2.139438 position 1.146995 4.69347 ASSI { 149 } ( attr rmsd >= 4.63347 and attr rmsd <= 4.75347 ) (( attr rmsd >= 1.106995 and attr rmsd <= 1.186995 ) and bondedto ( attr rmsd >= 21.17033 and attr rmsd <= 22.77033 )) 2.5 2.5 0.2 peak 149 ppm1 4.69347 ppm2 1.146995 volume 79200000 weight 1.0 REMARK dnoe: 2.206005 position 1.177596 4.120836 ASSI { 150 } ( attr rmsd >= 4.060836 and attr rmsd <= 4.180836 ) (( attr rmsd >= 1.137596 and attr rmsd <= 1.217596 ) and bondedto ( attr rmsd >= 21.10472 and attr rmsd <= 22.70472 )) 2.5 2.5 0.2 peak 150 ppm1 4.120836 ppm2 1.177596 volume 65899996 weight 1.0 REMARK dnoe: 2.165257 position 1.140876 4.249042 ASSI { 151 } ( attr rmsd >= 4.189042 and attr rmsd <= 4.309042 ) (( attr rmsd >= 1.100876 and attr rmsd <= 1.180876 ) and bondedto ( attr rmsd >= 21.23597 and attr rmsd <= 22.83597 )) 2.5 2.5 0.2 peak 151 ppm1 4.249042 ppm2 1.140876 volume 73700000 weight 1.0 REMARK dnoe: 2.169199 position 1.151076 4.550311 ASSI { 152 } ( attr rmsd >= 4.490311 and attr rmsd <= 4.610311 ) (( attr rmsd >= 1.111076 and attr rmsd <= 1.191076 ) and bondedto ( attr rmsd >= 21.23597 and attr rmsd <= 22.83597 )) 2.5 2.5 0.2 peak 152 ppm1 4.550311 ppm2 1.151076 volume 72900000 weight 1.0 REMARK dnoe: 2.902597 position 1.079721 3.573852 ASSI { 153 } ( attr rmsd >= 3.513852 and attr rmsd <= 3.633852 ) (( attr rmsd >= 1.039721 and attr rmsd <= 1.119721 ) and bondedto ( attr rmsd >= 21.25806 and attr rmsd <= 22.85806 )) 3.0 3.0 0.5999999 peak 153 ppm1 3.573852 ppm2 1.079721 volume 12700000 weight 1.0 REMARK dnoe: 3.430492 position 1.065839 3.787515 ASSI { 154 } ( attr rmsd >= 3.727515 and attr rmsd <= 3.847515 ) (( attr rmsd >= 1.025839 and attr rmsd <= 1.105839 ) and bondedto ( attr rmsd >= 21.17033 and attr rmsd <= 22.77033 )) 3.6 3.6 1.4 peak 154 ppm1 3.787515 ppm2 1.065839 volume 4660000 weight 1.0 REMARK dnoe: 2.922093 position 1.169436 3.646505 ASSI { 155 } ( attr rmsd >= 3.586505 and attr rmsd <= 3.706505 ) (( attr rmsd >= 1.129436 and attr rmsd <= 1.209436 ) and bondedto ( attr rmsd >= 21.10472 and attr rmsd <= 22.70472 )) 3.0 3.0 0.5999999 peak 155 ppm1 3.646505 ppm2 1.169436 volume 12200000 weight 1.0 REMARK dnoe: 2.702391 position 1.171476 3.815292 ASSI { 156 } ( attr rmsd >= 3.755292 and attr rmsd <= 3.875292 ) (( attr rmsd >= 1.131476 and attr rmsd <= 1.211476 ) and bondedto ( attr rmsd >= 21.14847 and attr rmsd <= 22.74847 )) 3.0 3.0 0.5999999 peak 156 ppm1 3.815292 ppm2 1.171476 volume 19500000 weight 1.0 REMARK dnoe: 2.638701 position 1.151076 3.902897 ASSI { 157 } ( attr rmsd >= 3.842897 and attr rmsd <= 3.962897 ) (( attr rmsd >= 1.111076 and attr rmsd <= 1.191076 ) and bondedto ( attr rmsd >= 21.14847 and attr rmsd <= 22.74847 )) 3.0 3.0 0.5999999 peak 157 ppm1 3.902897 ppm2 1.151076 volume 22500000 weight 1.0 REMARK dnoe: 3.420773 position 1.067481 4.252888 ASSI { 158 } ( attr rmsd >= 4.192888 and attr rmsd <= 4.312888 ) (( attr rmsd >= 1.027481 and attr rmsd <= 1.107481 ) and bondedto ( attr rmsd >= 21.20927 and attr rmsd <= 22.80927 )) 3.6 3.6 1.4 peak 158 ppm1 4.252888 ppm2 1.067481 volume 4740000 weight 1.0 REMARK dnoe: 3.326035 position 1.07156 4.422126 ASSI { 159 } ( attr rmsd >= 4.362126 and attr rmsd <= 4.482126 ) (( attr rmsd >= 1.03156 and attr rmsd <= 1.11156 ) and bondedto ( attr rmsd >= 21.21212 and attr rmsd <= 22.81212 )) 3.6 3.6 1.4 peak 159 ppm1 4.422126 ppm2 1.07156 volume 5610000 weight 1.0 REMARK dnoe: 3.403057 position 1.283115 3.309683 ASSI { 160 } ( attr rmsd >= 3.249683 and attr rmsd <= 3.369683 ) (( attr rmsd >= 1.243115 and attr rmsd <= 1.323115 ) and bondedto ( attr rmsd >= 21.34555 and attr rmsd <= 22.94555 )) 3.6 3.6 1.4 peak 160 ppm1 3.309683 ppm2 1.283115 volume 4890000 weight 1.0 REMARK dnoe: 3.347252 position 1.281568 3.142916 ASSI { 161 } ( attr rmsd >= 3.082916 and attr rmsd <= 3.202916 ) (( attr rmsd >= 1.241568 and attr rmsd <= 1.321568 ) and bondedto ( attr rmsd >= 21.36743 and attr rmsd <= 22.96743 )) 3.6 3.6 1.4 peak 161 ppm1 3.142916 ppm2 1.281568 volume 5400000 weight 1.0 REMARK dnoe: 2.402451 position 0.7534313 2.538274 ASSI { 162 } ( attr rmsd >= 2.478274 and attr rmsd <= 2.598274 ) (( attr rmsd >= 0.7134313 and attr rmsd <= 0.7934313 ) and bondedto ( attr rmsd >= 21.16881 and attr rmsd <= 22.76881 )) 2.5 2.5 0.2 peak 162 ppm1 2.538274 ppm2 0.7534313 volume 39500000 weight 1.0 REMARK dnoe: 2.816956 position 0.758004 2.879972 ASSI { 163 } ( attr rmsd >= 2.819972 and attr rmsd <= 2.939972 ) (( attr rmsd >= 0.718004 and attr rmsd <= 0.798004 ) and bondedto ( attr rmsd >= 21.27424 and attr rmsd <= 22.87424 )) 3.0 3.0 0.5999999 peak 163 ppm1 2.879972 ppm2 0.758004 volume 15200000 weight 1.0 REMARK dnoe: 2.996096 position 1.069404 2.749209 ASSI { 164 } ( attr rmsd >= 2.689209 and attr rmsd <= 2.809209 ) (( attr rmsd >= 1.029404 and attr rmsd <= 1.109404 ) and bondedto ( attr rmsd >= 21.21475 and attr rmsd <= 22.81475 )) 3.0 3.0 0.5999999 peak 164 ppm1 2.749209 ppm2 1.069404 volume 10500000 weight 1.0 REMARK dnoe: 2.691012 position 1.150583 3.298985 ASSI { 165 } ( attr rmsd >= 3.238985 and attr rmsd <= 3.358985 ) (( attr rmsd >= 1.110583 and attr rmsd <= 1.190583 ) and bondedto ( attr rmsd >= 21.21409 and attr rmsd <= 22.81409 )) 3.0 3.0 0.5999999 peak 165 ppm1 3.298985 ppm2 1.150583 volume 20000000 weight 1.0 REMARK dnoe: 2.261987 position 0.8053238 2.253525 ASSI { 166 } ( attr rmsd >= 2.193525 and attr rmsd <= 2.313525 ) (( attr rmsd >= 0.7653238 and attr rmsd <= 0.8453238 ) and bondedto ( attr rmsd >= 20.92929 and attr rmsd <= 22.52929 )) 2.5 2.5 0.2 peak 166 ppm1 2.253525 ppm2 0.8053238 volume 56699996 weight 1.0 REMARK dnoe: 2.221439 position 0.7527981 1.714275 ASSI { 167 } ( attr rmsd >= 1.654275 and attr rmsd <= 1.774275 ) (( attr rmsd >= 0.7127981 and attr rmsd <= 0.7927981 ) and bondedto ( attr rmsd >= 21.12659 and attr rmsd <= 22.72659 )) 2.5 2.5 0.2 peak 167 ppm1 1.714275 ppm2 0.7527981 volume 63200004 weight 1.0 REMARK dnoe: 2.361429 position 0.7548146 1.479258 ASSI { 168 } ( attr rmsd >= 1.419258 and attr rmsd <= 1.539258 ) (( attr rmsd >= 0.7148146 and attr rmsd <= 0.7948146 ) and bondedto ( attr rmsd >= 21.19221 and attr rmsd <= 22.79221 )) 2.5 2.5 0.2 peak 168 ppm1 1.479258 ppm2 0.7548146 volume 43800000 weight 1.0 REMARK dnoe: 2.332188 position 0.7588248 1.203639 ASSI { 169 } ( attr rmsd >= 1.143639 and attr rmsd <= 1.263639 ) (( attr rmsd >= 0.7188248 and attr rmsd <= 0.7988248 ) and bondedto ( attr rmsd >= 21.21409 and attr rmsd <= 22.81409 )) 2.5 2.5 0.2 peak 169 ppm1 1.203639 ppm2 0.7588248 volume 47200000 weight 1.0 REMARK dnoe: 2.249595 position 0.8390665 1.90869 ASSI { 171 } ( attr rmsd >= 1.84869 and attr rmsd <= 1.96869 ) (( attr rmsd >= 0.7990665 and attr rmsd <= 0.8790665 ) and bondedto ( attr rmsd >= 20.88554 and attr rmsd <= 22.48554 )) 2.5 2.5 0.2 peak 171 ppm1 1.90869 ppm2 0.8390665 volume 58600004 weight 1.0 REMARK dnoe: 2.551909 position 1.069755 0.6810808 ASSI { 172 } ( attr rmsd >= 0.6210808 and attr rmsd <= 0.7410808 ) (( attr rmsd >= 1.029755 and attr rmsd <= 1.109755 ) and bondedto ( attr rmsd >= 21.27227 and attr rmsd <= 22.87227 )) 3.0 3.0 0.5999999 peak 172 ppm1 0.6810808 ppm2 1.069755 volume 27500000 weight 1.0 REMARK dnoe: 2.652637 position 1.071772 1.305272 ASSI { 173 } ( attr rmsd >= 1.245272 and attr rmsd <= 1.365272 ) (( attr rmsd >= 1.031772 and attr rmsd <= 1.111772 ) and bondedto ( attr rmsd >= 21.25346 and attr rmsd <= 22.85346 )) 3.0 3.0 0.5999999 peak 173 ppm1 1.305272 ppm2 1.071772 volume 21800000 weight 1.0 REMARK dnoe: 2.469334 position 1.069755 1.477002 ASSI { 174 } ( attr rmsd >= 1.417002 and attr rmsd <= 1.537002 ) (( attr rmsd >= 1.029755 and attr rmsd <= 1.109755 ) and bondedto ( attr rmsd >= 21.28190 and attr rmsd <= 22.88190 )) 2.5 2.5 0.2 peak 174 ppm1 1.477002 ppm2 1.069755 volume 33500000 weight 1.0 REMARK dnoe: 2.714116 position 1.071772 1.717067 ASSI { 175 } ( attr rmsd >= 1.657067 and attr rmsd <= 1.777067 ) (( attr rmsd >= 1.031772 and attr rmsd <= 1.111772 ) and bondedto ( attr rmsd >= 21.23574 and attr rmsd <= 22.83574 )) 3.0 3.0 0.5999999 peak 175 ppm1 1.717067 ppm2 1.071772 volume 19000000 weight 1.0 REMARK dnoe: 3.06673 position 1.069755 1.998422 ASSI { 176 } ( attr rmsd >= 1.938422 and attr rmsd <= 2.058422 ) (( attr rmsd >= 1.029755 and attr rmsd <= 1.109755 ) and bondedto ( attr rmsd >= 21.25806 and attr rmsd <= 22.85806 )) 3.6 3.6 1.4 peak 176 ppm1 1.998422 ppm2 1.069755 volume 9130000 weight 1.0 REMARK dnoe: 2.558149 position 1.154405 0.6438947 ASSI { 186 } ( attr rmsd >= 1.974705 and attr rmsd <= 2.094705 ) (( attr rmsd >= 1.244405 and attr rmsd <= 1.324405 ) and bondedto ( attr rmsd >= 21.31143 and attr rmsd <= 22.91143 )) 3.0 3.0 0.5999999 peak 186 ppm1 2.034705 ppm2 1.284405 volume 13300000 weight 1.0 REMARK dnoe: 2.733645 position 1.149997 1.944995 ASSI { 189 } ( attr rmsd >= 8.939994 and attr rmsd <= 9.059995 ) (( attr rmsd >= 1.119024 and attr rmsd <= 1.199024 ) and bondedto ( attr rmsd >= 21.10406 and attr rmsd <= 22.70406 )) 3.6 3.6 1.4 peak 189 ppm1 8.999994 ppm2 1.159024 volume 0.36e+07 weight 1.0 REMARK dnoe: 3.347252 position 1.172039 9.2676 ASSI { 190 } ( attr rmsd >= 9.2076 and attr rmsd <= 9.3276 ) (( attr rmsd >= 1.132039 and attr rmsd <= 1.212039 ) and bondedto ( attr rmsd >= 21.25806 and attr rmsd <= 22.85806 )) 3.6 3.6 1.4 peak 190 ppm1 9.2676 ppm2 1.172039 volume 5400000 weight 1.0 REMARK dnoe: 2.883976 position 0.8338139 8.763172 ASSI { 191 } ( attr rmsd >= 8.703172 and attr rmsd <= 8.823173 ) (( attr rmsd >= 0.7938139 and attr rmsd <= 0.8738139 ) and bondedto ( attr rmsd >= 20.95116 and attr rmsd <= 22.55116 )) 3.0 3.0 0.5999999 peak 191 ppm1 8.763172 ppm2 0.8338139 volume 13200000 weight 1.0 REMARK dnoe: 2.67996 position 0.9033394 4.131491 ASSI { 194 } ( attr rmsd >= 4.071491 and attr rmsd <= 4.191491 ) (( attr rmsd >= 0.8633394 and attr rmsd <= 0.9433394 ) and bondedto ( attr rmsd >= 20.86366 and attr rmsd <= 22.46366 )) 3.0 3.0 0.5999999 peak 194 ppm1 4.131491 ppm2 0.9033394 volume 20500000 weight 1.0 REMARK dnoe: 2.630963 position 0.8361819 4.853921 ASSI { 195 } ( attr rmsd >= 4.793921 and attr rmsd <= 4.913921 ) (( attr rmsd >= 0.7961819 and attr rmsd <= 0.8761819 ) and bondedto ( attr rmsd >= 20.90741 and attr rmsd <= 22.50741 )) 3.0 3.0 0.5999999 peak 195 ppm1 4.853921 ppm2 0.8361819 volume 22900000 weight 1.0 REMARK dnoe: 2.873195 position 0.8361819 4.558968 ASSI { 196 } ( attr rmsd >= 4.498968 and attr rmsd <= 4.618968 ) (( attr rmsd >= 0.7961819 and attr rmsd <= 0.8761819 ) and bondedto ( attr rmsd >= 20.90741 and attr rmsd <= 22.50741 )) 3.0 3.0 0.5999999 peak 196 ppm1 4.558968 ppm2 0.8361819 volume 13500001 weight 1.0 REMARK dnoe: 2.852446 position 0.8318439 3.718987 ASSI { 197 } ( attr rmsd >= 3.658987 and attr rmsd <= 3.778987 ) (( attr rmsd >= 0.7918439 and attr rmsd <= 0.8718439 ) and bondedto ( attr rmsd >= 20.95116 and attr rmsd <= 22.55116 )) 3.0 3.0 0.5999999 peak 197 ppm1 3.718987 ppm2 0.8318439 volume 14100000 weight 1.0 REMARK dnoe: 3.279939 position 0.9017451 7.349075 ASSI { 199 } ( attr rmsd >= 7.289075 and attr rmsd <= 7.409075 ) (( attr rmsd >= 0.8617451 and attr rmsd <= 0.9417451 ) and bondedto ( attr rmsd >= 20.89844 and attr rmsd <= 22.49844 )) 3.6 3.6 1.4 peak 199 ppm1 7.349075 ppm2 0.9017451 volume 6100000 weight 1.0 REMARK dnoe: 3.596413 position 0.9019089 3.224011 ASSI { 202 } ( attr rmsd >= 2.846094 and attr rmsd <= 2.966094 ) (( attr rmsd >= 0.8619089 and attr rmsd <= 0.9419089 ) and bondedto ( attr rmsd >= 20.75407 and attr rmsd <= 22.35407 )) 4.2 4.2 1.8 peak 202 ppm1 2.906094 ppm2 0.9019089 volume 2540000 weight 1.0 REMARK dnoe: 3.16262 position 1.182614 9.453659 ASSI { 203 } ( attr rmsd >= 9.393659 and attr rmsd <= 9.513659 ) (( attr rmsd >= 1.142614 and attr rmsd <= 1.222614 ) and bondedto ( attr rmsd >= 20.66133 and attr rmsd <= 22.26133 )) 3.6 3.6 1.4 peak 203 ppm1 9.453659 ppm2 1.182614 volume 7590000 weight 1.0 REMARK dnoe: 3.06172 position 1.180762 9.22949 ASSI { 204 } ( attr rmsd >= 9.16949 and attr rmsd <= 9.289491 ) (( attr rmsd >= 1.140762 and attr rmsd <= 1.220762 ) and bondedto ( attr rmsd >= 20.67970 and attr rmsd <= 22.27970 )) 3.6 3.6 1.4 peak 204 ppm1 9.22949 ppm2 1.180762 volume 9220000 weight 1.0 REMARK dnoe: 2.823181 position 1.180762 8.627168 ASSI { 205 } ( attr rmsd >= 8.567167 and attr rmsd <= 8.687168 ) (( attr rmsd >= 1.140762 and attr rmsd <= 1.220762 ) and bondedto ( attr rmsd >= 20.71514 and attr rmsd <= 22.31514 )) 3.0 3.0 0.5999999 peak 205 ppm1 8.627168 ppm2 1.180762 volume 15000001 weight 1.0 REMARK dnoe: 3.451805 position 1.178909 8.111012 ASSI { 206 } ( attr rmsd >= 8.051012 and attr rmsd <= 8.171013 ) (( attr rmsd >= 1.138909 and attr rmsd <= 1.218909 ) and bondedto ( attr rmsd >= 20.81970 and attr rmsd <= 22.41970 )) 3.6 3.6 1.4 peak 206 ppm1 8.111012 ppm2 1.178909 volume 4490000 weight 1.0 REMARK dnoe: 3.260627 position 0.9021201 8.062504 ASSI { 207 } ( attr rmsd >= 8.002503 and attr rmsd <= 8.122504 ) (( attr rmsd >= 0.8621201 and attr rmsd <= 0.9421201 ) and bondedto ( attr rmsd >= 20.77092 and attr rmsd <= 22.37092 )) 3.6 3.6 1.4 peak 207 ppm1 8.062504 ppm2 0.9021201 volume 6320001 weight 1.0 REMARK dnoe: 2.572589 position 0.7869391 8.100142 ASSI { 208 } ( attr rmsd >= 8.040141 and attr rmsd <= 8.160142 ) (( attr rmsd >= 0.7469391 and attr rmsd <= 0.8269391 ) and bondedto ( attr rmsd >= 20.63267 and attr rmsd <= 22.23267 )) 3.0 3.0 0.5999999 peak 208 ppm1 8.100142 ppm2 0.7869391 volume 26200000 weight 1.0 REMARK dnoe: 2.553459 position 0.7825077 9.226376 ASSI { 209 } ( attr rmsd >= 9.166375 and attr rmsd <= 9.286376 ) (( attr rmsd >= 0.7425077 and attr rmsd <= 0.8225077 ) and bondedto ( attr rmsd >= 20.76764 and attr rmsd <= 22.36764 )) 3.0 3.0 0.5999999 peak 209 ppm1 9.226376 ppm2 0.7825077 volume 27399998 weight 1.0 REMARK dnoe: 3.439156 position 1.174079 5.290765 ASSI { 210 } ( attr rmsd >= 5.230765 and attr rmsd <= 5.350765 ) (( attr rmsd >= 1.134079 and attr rmsd <= 1.214079 ) and bondedto ( attr rmsd >= 20.71601 and attr rmsd <= 22.31601 )) 3.6 3.6 1.4 peak 210 ppm1 5.290765 ppm2 1.174079 volume 4590000 weight 1.0 REMARK dnoe: 2.667106 position 1.180738 5.000753 ASSI { 211 } ( attr rmsd >= 4.940753 and attr rmsd <= 5.060753 ) (( attr rmsd >= 1.140738 and attr rmsd <= 1.220738 ) and bondedto ( attr rmsd >= 20.66111 and attr rmsd <= 22.26111 )) 3.0 3.0 0.5999999 peak 211 ppm1 5.000753 ppm2 1.180738 volume 21100000 weight 1.0 REMARK dnoe: 2.24076 position 1.180738 4.704618 ASSI { 212 } ( attr rmsd >= 4.644618 and attr rmsd <= 4.764618 ) (( attr rmsd >= 1.140738 and attr rmsd <= 1.220738 ) and bondedto ( attr rmsd >= 20.75954 and attr rmsd <= 22.35954 )) 2.5 2.5 0.2 peak 212 ppm1 4.704618 ppm2 1.180738 volume 60000004 weight 1.0 REMARK dnoe: 2.234596 position 1.17851 4.472308 ASSI { 213 } ( attr rmsd >= 4.412308 and attr rmsd <= 4.532308 ) (( attr rmsd >= 1.13851 and attr rmsd <= 1.21851 ) and bondedto ( attr rmsd >= 20.75954 and attr rmsd <= 22.35954 )) 2.5 2.5 0.2 peak 213 ppm1 4.472308 ppm2 1.17851 volume 61000000 weight 1.0 REMARK dnoe: 2.353438 position 1.180738 4.04307 ASSI { 214 } ( attr rmsd >= 3.98307 and attr rmsd <= 4.10307 ) (( attr rmsd >= 1.140738 and attr rmsd <= 1.220738 ) and bondedto ( attr rmsd >= 20.71403 and attr rmsd <= 22.31403 )) 2.5 2.5 0.2 peak 214 ppm1 4.04307 ppm2 1.180738 volume 44700000 weight 1.0 REMARK dnoe: 2.393447 position 0.786869 4.038644 ASSI { 215 } ( attr rmsd >= 3.978644 and attr rmsd <= 4.098644 ) (( attr rmsd >= 0.746869 and attr rmsd <= 0.826869 ) and bondedto ( attr rmsd >= 20.64602 and attr rmsd <= 22.24602 )) 2.5 2.5 0.2 peak 215 ppm1 4.038644 ppm2 0.786869 volume 40400000 weight 1.0 REMARK dnoe: 2.773115 position 0.786869 3.824035 ASSI { 216 } ( attr rmsd >= 3.764035 and attr rmsd <= 3.884035 ) (( attr rmsd >= 0.746869 and attr rmsd <= 0.826869 ) and bondedto ( attr rmsd >= 20.66876 and attr rmsd <= 22.26876 )) 3.0 3.0 0.5999999 peak 216 ppm1 3.824035 ppm2 0.786869 volume 16700000 weight 1.0 REMARK dnoe: 2.051102 position 0.7847352 1.709506 ASSI { 217 } ( attr rmsd >= 1.649506 and attr rmsd <= 1.769506 ) (( attr rmsd >= 0.7447352 and attr rmsd <= 0.8247352 ) and bondedto ( attr rmsd >= 20.60051 and attr rmsd <= 22.20051 )) 2.5 2.5 0.2 peak 217 ppm1 1.709506 ppm2 0.7847352 volume 102000000 weight 1.0 REMARK dnoe: 2.359637 position 1.178253 0.7669671 ASSI { 218 } ( attr rmsd >= 0.7069671 and attr rmsd <= 0.8269671 ) (( attr rmsd >= 1.138253 and attr rmsd <= 1.218253 ) and bondedto ( attr rmsd >= 20.66876 and attr rmsd <= 22.26876 )) 2.5 2.5 0.2 peak 218 ppm1 0.7669671 ppm2 1.178253 volume 44000000 weight 1.0 REMARK dnoe: 3.424395 position 0.7858608 0.1046872 ASSI { 219 } ( attr rmsd >= 0.0446872 and attr rmsd <= 0.1646872 ) (( attr rmsd >= 0.7458608 and attr rmsd <= 0.8258608 ) and bondedto ( attr rmsd >= 20.64602 and attr rmsd <= 22.24602 )) 3.6 3.6 1.4 peak 219 ppm1 0.1046872 ppm2 0.7858608 volume 4710000 weight 1.0 REMARK dnoe: 2.175714 position 0.7860019 1.176421 ASSI { 220 } ( attr rmsd >= 1.116421 and attr rmsd <= 1.236421 ) (( attr rmsd >= 0.7460019 and attr rmsd <= 0.8260019 ) and bondedto ( attr rmsd >= 20.60051 and attr rmsd <= 22.20051 )) 2.5 2.5 0.2 peak 220 ppm1 1.176421 ppm2 0.7860019 volume 71600000 weight 1.0 REMARK dnoe: 2.303037 position 0.7408397 1.904952 ASSI { 221 } ( attr rmsd >= 1.844952 and attr rmsd <= 1.964952 ) (( attr rmsd >= 0.7008397 and attr rmsd <= 0.7808397 ) and bondedto ( attr rmsd >= 20.23674 and attr rmsd <= 21.83674 )) 2.5 2.5 0.2 peak 221 ppm1 1.904952 ppm2 0.7408397 volume 50900000 weight 1.0 REMARK dnoe: 3.1266 position 0.742434 8.761539 ASSI { 222 } ( attr rmsd >= 8.701539 and attr rmsd <= 8.82154 ) (( attr rmsd >= 0.702434 and attr rmsd <= 0.782434 ) and bondedto ( attr rmsd >= 20.21421 and attr rmsd <= 21.81421 )) 3.6 3.6 1.4 peak 222 ppm1 8.761539 ppm2 0.742434 volume 8130000 weight 1.0 REMARK dnoe: 3.231467 position 0.7399716 8.898769 ASSI { 223 } ( attr rmsd >= 8.838769 and attr rmsd <= 8.95877 ) (( attr rmsd >= 0.6999716 and attr rmsd <= 0.7799716 ) and bondedto ( attr rmsd >= 20.18359 and attr rmsd <= 21.78359 )) 3.6 3.6 1.4 peak 223 ppm1 8.898769 ppm2 0.7399716 volume 6670000 weight 1.0 REMARK dnoe: 3.352445 position 0.742434 9.053936 ASSI { 224 } ( attr rmsd >= 8.993936 and attr rmsd <= 9.113936 ) (( attr rmsd >= 0.702434 and attr rmsd <= 0.782434 ) and bondedto ( attr rmsd >= 20.16717 and attr rmsd <= 21.76717 )) 3.6 3.6 1.4 peak 224 ppm1 9.053936 ppm2 0.742434 volume 5350001 weight 1.0 REMARK dnoe: 3.124043 position 0.7523293 9.192089 ASSI { 225 } ( attr rmsd >= 9.132089 and attr rmsd <= 9.25209 ) (( attr rmsd >= 0.7123293 and attr rmsd <= 0.7923293 ) and bondedto ( attr rmsd >= 20.25687 and attr rmsd <= 21.85687 )) 3.6 3.6 1.4 peak 225 ppm1 9.192089 ppm2 0.7523293 volume 0.817e+07 weight 1.0 REMARK dnoe: 3.082112 position 0.8312106 8.896105 ASSI { 226 } ( attr rmsd >= 8.836104 and attr rmsd <= 8.956105 ) (( attr rmsd >= 0.7912106 and attr rmsd <= 0.8712106 ) and bondedto ( attr rmsd >= 20.91485 and attr rmsd <= 22.51485 )) 3.6 3.6 1.4 peak 226 ppm1 8.896105 ppm2 0.8312106 volume 8860000 weight 1.0 REMARK dnoe: 2.996096 position 0.8352208 9.080618 ASSI { 227 } ( attr rmsd >= 9.020617 and attr rmsd <= 9.140618 ) (( attr rmsd >= 0.7952208 and attr rmsd <= 0.8752208 ) and bondedto ( attr rmsd >= 20.93344 and attr rmsd <= 22.53344 )) 3.0 3.0 0.5999999 peak 227 ppm1 9.080618 ppm2 0.8352208 volume 10500000 weight 1.0 REMARK dnoe: 4.201853 position 0.739362 6.658095 ASSI { 228 } ( attr rmsd >= 6.598095 and attr rmsd <= 6.718095 ) (( attr rmsd >= 0.699362 and attr rmsd <= 0.779362 ) and bondedto ( attr rmsd >= 20.22974 and attr rmsd <= 21.82974 )) 4.2 4.2 1.8 peak 228 ppm1 6.658095 ppm2 0.739362 volume 1380000 weight 1.0 REMARK dnoe: 3.808209 position -0.2029967 6.61324 ASSI { 229 } ( attr rmsd >= 6.55324 and attr rmsd <= 6.67324 ) (( attr rmsd >= -0.2429967 and attr rmsd <= -0.1629967 ) and bondedto ( attr rmsd >= 20.19102 and attr rmsd <= 21.79102 )) 4.2 4.2 1.8 peak 229 ppm1 6.61324 ppm2 -0.2029967 volume 2490000 weight 1.0 REMARK dnoe: 3.544494 position -0.19418 6.780458 ASSI { 230 } ( attr rmsd >= 6.720458 and attr rmsd <= 6.840458 ) (( attr rmsd >= -0.23418 and attr rmsd <= -0.15418 ) and bondedto ( attr rmsd >= 20.09719 and attr rmsd <= 21.69719 )) 3.6 3.6 1.4 peak 230 ppm1 6.780458 ppm2 -0.19418 volume 0.383e+07 weight 1.0 REMARK dnoe: 2.736156 position 0.7382598 4.700838 ASSI { 231 } ( attr rmsd >= 4.640838 and attr rmsd <= 4.760838 ) (( attr rmsd >= 0.6982598 and attr rmsd <= 0.7782598 ) and bondedto ( attr rmsd >= 20.22821 and attr rmsd <= 21.82821 )) 3.0 3.0 0.5999999 peak 231 ppm1 4.700838 ppm2 0.7382598 volume 18100000 weight 1.0 REMARK dnoe: 2.601515 position 0.738307 4.849452 ASSI { 232 } ( attr rmsd >= 4.789452 and attr rmsd <= 4.909452 ) (( attr rmsd >= 0.698307 and attr rmsd <= 0.778307 ) and bondedto ( attr rmsd >= 20.23455 and attr rmsd <= 21.83455 )) 3.0 3.0 0.5999999 peak 232 ppm1 4.849452 ppm2 0.738307 volume 24500000 weight 1.0 REMARK dnoe: 3.205563 position 0.7396667 5.135383 ASSI { 233 } ( attr rmsd >= 5.075383 and attr rmsd <= 5.195383 ) (( attr rmsd >= 0.6996667 and attr rmsd <= 0.7796667 ) and bondedto ( attr rmsd >= 20.21531 and attr rmsd <= 21.81531 )) 3.6 3.6 1.4 peak 233 ppm1 5.135383 ppm2 0.7396667 volume 7000000 weight 1.0 REMARK dnoe: 3.042237 position 0.739362 4.578581 ASSI { 234 } ( attr rmsd >= 4.518581 and attr rmsd <= 4.638581 ) (( attr rmsd >= 0.699362 and attr rmsd <= 0.779362 ) and bondedto ( attr rmsd >= 20.06066 and attr rmsd <= 21.66066 )) 3.6 3.6 1.4 peak 234 ppm1 4.578581 ppm2 0.739362 volume 9580000 weight 1.0 REMARK dnoe: 3.754849 position -0.196619 4.226207 ASSI { 235 } ( attr rmsd >= 4.166207 and attr rmsd <= 4.286207 ) (( attr rmsd >= -0.236619 and attr rmsd <= -0.156619 ) and bondedto ( attr rmsd >= 20.25227 and attr rmsd <= 21.85227 )) 4.2 4.2 1.8 peak 235 ppm1 4.226207 ppm2 -0.196619 volume 2710000 weight 1.0 REMARK dnoe: 3.330004 position 0.7418945 3.20008 ASSI { 236 } ( attr rmsd >= 3.14008 and attr rmsd <= 3.26008 ) (( attr rmsd >= 0.7018945 and attr rmsd <= 0.7818945 ) and bondedto ( attr rmsd >= 20.26671 and attr rmsd <= 21.86671 )) 3.6 3.6 1.4 peak 236 ppm1 3.20008 ppm2 0.7418945 volume 5570000 weight 1.0 REMARK dnoe: 3.114585 position -0.1828542 0.1496072 ASSI { 237 } ( attr rmsd >= 0.0896072 and attr rmsd <= 0.2096072 ) (( attr rmsd >= -0.2228542 and attr rmsd <= -0.1428542 ) and bondedto ( attr rmsd >= 20.17396 and attr rmsd <= 21.77396 )) 3.6 3.6 1.4 peak 237 ppm1 0.1496072 ppm2 -0.1828542 volume 8320000 weight 1.0 REMARK dnoe: 2.801802 position -0.1908975 0.4085984 ASSI { 238 } ( attr rmsd >= 0.3485984 and attr rmsd <= 0.4685984 ) (( attr rmsd >= -0.2308975 and attr rmsd <= -0.1508975 ) and bondedto ( attr rmsd >= 20.24156 and attr rmsd <= 21.84156 )) 3.0 3.0 0.5999999 peak 238 ppm1 0.4085984 ppm2 -0.1908975 volume 15700001 weight 1.0 REMARK dnoe: 2.891324 position -0.1962676 1.072983 ASSI { 239 } ( attr rmsd >= 1.012983 and attr rmsd <= 1.132983 ) (( attr rmsd >= -0.2362676 and attr rmsd <= -0.1562676 ) and bondedto ( attr rmsd >= 20.14990 and attr rmsd <= 21.74990 )) 3.0 3.0 0.5999999 peak 239 ppm1 1.072983 ppm2 -0.1962676 volume 13000000 weight 1.0 REMARK dnoe: 2.481838 position 0.7399952 1.543468 ASSI { 240 } ( attr rmsd >= 1.483468 and attr rmsd <= 1.603468 ) (( attr rmsd >= 0.6999952 and attr rmsd <= 0.7799952 ) and bondedto ( attr rmsd >= 20.23521 and attr rmsd <= 21.83521 )) 2.5 2.5 0.2 peak 240 ppm1 1.543468 ppm2 0.7399952 volume 32499998 weight 1.0 REMARK dnoe: 2.4718 position 0.7417305 1.634661 ASSI { 241 } ( attr rmsd >= 1.574661 and attr rmsd <= 1.694661 ) (( attr rmsd >= 0.7017305 and attr rmsd <= 0.7817305 ) and bondedto ( attr rmsd >= 20.23981 and attr rmsd <= 21.83981 )) 2.5 2.5 0.2 peak 241 ppm1 1.634661 ppm2 0.7417305 volume 33300000 weight 1.0 REMARK dnoe: 2.59277 position 0.7417305 1.327506 ASSI { 242 } ( attr rmsd >= 1.267506 and attr rmsd <= 1.387506 ) (( attr rmsd >= 0.7017305 and attr rmsd <= 0.7817305 ) and bondedto ( attr rmsd >= 20.24199 and attr rmsd <= 21.84199 )) 3.0 3.0 0.5999999 peak 242 ppm1 1.327506 ppm2 0.7417305 volume 25000000 weight 1.0 REMARK dnoe: 2.146728 position 0.7417305 0.9803517 ASSI { 243 } ( attr rmsd >= 0.9203517 and attr rmsd <= 1.040352 ) (( attr rmsd >= 0.7017305 and attr rmsd <= 0.7817305 ) and bondedto ( attr rmsd >= 20.22581 and attr rmsd <= 21.82581 )) 2.5 2.5 0.2 peak 243 ppm1 0.9803517 ppm2 0.7417305 volume 77600000 weight 1.0 REMARK dnoe: 3.507336 position 0.7399952 2.188713 ASSI { 244 } ( attr rmsd >= 2.128713 and attr rmsd <= 2.248713 ) (( attr rmsd >= 0.6999952 and attr rmsd <= 0.7799952 ) and bondedto ( attr rmsd >= 20.14706 and attr rmsd <= 21.74706 )) 3.6 3.6 1.4 peak 244 ppm1 2.188713 ppm2 0.7399952 volume 4080000 weight 1.0 REMARK dnoe: 2.303037 position 0.1053071 0.7080841 ASSI { 245 } ( attr rmsd >= 0.6480841 and attr rmsd <= 0.7680841 ) (( attr rmsd >= 0.0653071 and attr rmsd <= 0.1453071 ) and bondedto ( attr rmsd >= 19.58532 and attr rmsd <= 21.18532 )) 2.5 2.5 0.2 peak 245 ppm1 0.7080841 ppm2 0.1053071 volume 50900000 weight 1.0 REMARK dnoe: 3.353491 position 0.1049085 1.198182 ASSI { 246 } ( attr rmsd >= 1.138182 and attr rmsd <= 1.258182 ) (( attr rmsd >= 0.0649085 and attr rmsd <= 0.1449085 ) and bondedto ( attr rmsd >= 19.57242 and attr rmsd <= 21.17242 )) 3.6 3.6 1.4 peak 246 ppm1 1.198182 ppm2 0.1049085 volume 5340000 weight 1.0 REMARK dnoe: 2.764899 position 0.1058702 1.583275 ASSI { 247 } ( attr rmsd >= 1.523275 and attr rmsd <= 1.643275 ) (( attr rmsd >= 0.0658702 and attr rmsd <= 0.1458702 ) and bondedto ( attr rmsd >= 19.56279 and attr rmsd <= 21.16279 )) 3.0 3.0 0.5999999 peak 247 ppm1 1.583275 ppm2 0.1058702 volume 17000000 weight 1.0 REMARK dnoe: 2.364136 position 0.1053071 1.863964 ASSI { 249 } ( attr rmsd >= 1.803964 and attr rmsd <= 1.923964 ) (( attr rmsd >= 0.0653071 and attr rmsd <= 0.1453071 ) and bondedto ( attr rmsd >= 19.59167 and attr rmsd <= 21.19167 )) 2.5 2.5 0.2 peak 249 ppm1 1.863964 ppm2 0.1053071 volume 43500000 weight 1.0 REMARK dnoe: 3.220299 position 0.1034312 2.119496 ASSI { 250 } ( attr rmsd >= 2.059496 and attr rmsd <= 2.179496 ) (( attr rmsd >= 0.0634312 and attr rmsd <= 0.1434312 ) and bondedto ( attr rmsd >= 19.64351 and attr rmsd <= 21.24351 )) 3.6 3.6 1.4 peak 250 ppm1 2.119496 ppm2 0.1034312 volume 6810000 weight 1.0 REMARK dnoe: 2.662915 position 0.1054015 3.835593 ASSI { 251 } ( attr rmsd >= 3.775593 and attr rmsd <= 3.895593 ) (( attr rmsd >= 0.0654015 and attr rmsd <= 0.1454015 ) and bondedto ( attr rmsd >= 19.59167 and attr rmsd <= 21.19167 )) 3.0 3.0 0.5999999 peak 251 ppm1 3.835593 ppm2 0.1054015 volume 21300000 weight 1.0 REMARK dnoe: 2.996096 position 0.1087775 3.971705 ASSI { 252 } ( attr rmsd >= 3.911705 and attr rmsd <= 4.031705 ) (( attr rmsd >= 0.0687775 and attr rmsd <= 0.1487775 ) and bondedto ( attr rmsd >= 19.56302 and attr rmsd <= 21.16302 )) 3.0 3.0 0.5999999 peak 252 ppm1 3.971705 ppm2 0.1087775 volume 10500000 weight 1.0 REMARK dnoe: 3.462164 position 0.1054478 4.424661 ASSI { 253 } ( attr rmsd >= 4.364661 and attr rmsd <= 4.484661 ) (( attr rmsd >= 0.0654478 and attr rmsd <= 0.1454478 ) and bondedto ( attr rmsd >= 19.59669 and attr rmsd <= 21.19669 )) 3.6 3.6 1.4 peak 253 ppm1 4.424661 ppm2 0.1054478 volume 4410000 weight 1.0 REMARK dnoe: 3.137631 position 0.1031265 6.572251 ASSI { 255 } ( attr rmsd >= 6.512251 and attr rmsd <= 6.632251 ) (( attr rmsd >= 0.0631265 and attr rmsd <= 0.1431265 ) and bondedto ( attr rmsd >= 19.59123 and attr rmsd <= 21.19123 )) 3.6 3.6 1.4 peak 255 ppm1 6.572251 ppm2 0.1031265 volume 7960000 weight 1.0 REMARK dnoe: 3.14894 position 0.1045332 6.869567 ASSI { 256 } ( attr rmsd >= 6.809567 and attr rmsd <= 6.929567 ) (( attr rmsd >= 0.0645332 and attr rmsd <= 0.1445332 ) and bondedto ( attr rmsd >= 19.59932 and attr rmsd <= 21.19932 )) 3.6 3.6 1.4 peak 256 ppm1 6.869567 ppm2 0.1045332 volume 7790000 weight 1.0 REMARK dnoe: 3.738923 position 0.1053777 7.144413 ASSI { 257 } ( attr rmsd >= 7.084413 and attr rmsd <= 7.204413 ) (( attr rmsd >= 0.0653777 and attr rmsd <= 0.1453777 ) and bondedto ( attr rmsd >= 19.58707 and attr rmsd <= 21.18707 )) 4.2 4.2 1.8 peak 257 ppm1 7.144413 ppm2 0.1053777 volume 2780000 weight 1.0 REMARK dnoe: 2.972957 position 0.105237 8.11215 ASSI { 258 } ( attr rmsd >= 8.05215 and attr rmsd <= 8.172151 ) (( attr rmsd >= 0.065237 and attr rmsd <= 0.145237 ) and bondedto ( attr rmsd >= 19.59582 and attr rmsd <= 21.19582 )) 3.0 3.0 0.5999999 peak 258 ppm1 8.11215 ppm2 0.105237 volume 11000000 weight 1.0 REMARK dnoe: 3.37599 position 0.1129518 8.947276 ASSI { 259 } ( attr rmsd >= 8.887276 and attr rmsd <= 9.007277 ) (( attr rmsd >= 0.0729518 and attr rmsd <= 0.1529518 ) and bondedto ( attr rmsd >= 19.70060 and attr rmsd <= 21.30060 )) 3.6 3.6 1.4 peak 259 ppm1 8.947276 ppm2 0.1129518 volume 5130000 weight 1.0 REMARK dnoe: 3.648475 position 0.1087775 9.233486 ASSI { 260 } ( attr rmsd >= 9.173486 and attr rmsd <= 9.293487 ) (( attr rmsd >= 0.0687775 and attr rmsd <= 0.1487775 ) and bondedto ( attr rmsd >= 19.59932 and attr rmsd <= 21.19932 )) 4.2 4.2 1.8 peak 260 ppm1 9.233486 ppm2 0.1087775 volume 3220000 weight 1.0 REMARK dnoe: 2.964042 position 0.7300999 8.03578 ASSI { 261 } ( attr rmsd >= 7.97578 and attr rmsd <= 8.09578 ) (( attr rmsd >= 0.6900999 and attr rmsd <= 0.7700999 ) and bondedto ( attr rmsd >= 18.34986 and attr rmsd <= 19.94986 )) 3.0 3.0 0.5999999 peak 261 ppm1 8.03578 ppm2 0.7300999 volume 11200000 weight 1.0 REMARK dnoe: 3.320143 position 0.7269342 7.876123 ASSI { 262 } ( attr rmsd >= 7.816123 and attr rmsd <= 7.936123 ) (( attr rmsd >= 0.6869342 and attr rmsd <= 0.7669342 ) and bondedto ( attr rmsd >= 18.34986 and attr rmsd <= 19.94986 )) 3.6 3.6 1.4 peak 262 ppm1 7.876123 ppm2 0.7269342 volume 0.567e+07 weight 1.0 REMARK dnoe: 2.741228 position 0.7282007 4.330676 ASSI { 264 } ( attr rmsd >= 4.270676 and attr rmsd <= 4.390676 ) (( attr rmsd >= 0.6882007 and attr rmsd <= 0.7682007 ) and bondedto ( attr rmsd >= 18.27833 and attr rmsd <= 19.87833 )) 3.0 3.0 0.5999999 peak 264 ppm1 4.330676 ppm2 0.7282007 volume 17900000 weight 1.0 REMARK dnoe: 3.67362 position 0.7236516 4.019331 ASSI { 265 } ( attr rmsd >= 3.959331 and attr rmsd <= 4.079331 ) (( attr rmsd >= 0.6836516 and attr rmsd <= 0.7636516 ) and bondedto ( attr rmsd >= 18.29036 and attr rmsd <= 19.89036 )) 4.2 4.2 1.8 peak 265 ppm1 4.019331 ppm2 0.7236516 volume 0.309e+07 weight 1.0 REMARK dnoe: 3.675606 position 0.7304749 3.704808 ASSI { 266 } ( attr rmsd >= 3.644808 and attr rmsd <= 3.764808 ) (( attr rmsd >= 0.6904749 and attr rmsd <= 0.7704749 ) and bondedto ( attr rmsd >= 18.22780 and attr rmsd <= 19.82780 )) 4.2 4.2 1.8 peak 266 ppm1 3.704808 ppm2 0.7304749 volume 3080000 weight 1.0 REMARK dnoe: 2.358744 position 0.7286458 2.255694 ASSI { 267 } ( attr rmsd >= 2.195694 and attr rmsd <= 2.315694 ) (( attr rmsd >= 0.6886458 and attr rmsd <= 0.7686458 ) and bondedto ( attr rmsd >= 18.27199 and attr rmsd <= 19.87199 )) 2.5 2.5 0.2 peak 267 ppm1 2.255694 ppm2 0.7286458 volume 44100000 weight 1.0 REMARK dnoe: 1.96236 position 0.6761675 0.987849 ASSI { 268 } ( attr rmsd >= 0.927849 and attr rmsd <= 1.047849 ) (( attr rmsd >= 0.6361675 and attr rmsd <= 0.7161675 ) and bondedto ( attr rmsd >= 17.59257 and attr rmsd <= 19.19257 )) 2.5 2.5 0.2 peak 268 ppm1 0.987849 ppm2 0.6761675 volume 133000000 weight 1.0 REMARK dnoe: 2.19129 position 0.6761675 1.355197 ASSI { 269 } ( attr rmsd >= 1.295197 and attr rmsd <= 1.415197 ) (( attr rmsd >= 0.6361675 and attr rmsd <= 0.7161675 ) and bondedto ( attr rmsd >= 17.58601 and attr rmsd <= 19.18601 )) 2.5 2.5 0.2 peak 269 ppm1 1.355197 ppm2 0.6761675 volume 68600000 weight 1.0 REMARK dnoe: 2.130564 position 0.6761675 1.880784 ASSI { 270 } ( attr rmsd >= 1.820784 and attr rmsd <= 1.940784 ) (( attr rmsd >= 0.6361675 and attr rmsd <= 0.7161675 ) and bondedto ( attr rmsd >= 17.60525 and attr rmsd <= 19.20525 )) 2.5 2.5 0.2 peak 270 ppm1 1.880784 ppm2 0.6761675 volume 81200000 weight 1.0 REMARK dnoe: 2.022399 position 0.6737995 1.689011 ASSI { 272 } ( attr rmsd >= 2.138337 and attr rmsd <= 2.258337 ) (( attr rmsd >= 0.6337995 and attr rmsd <= 0.7137995 ) and bondedto ( attr rmsd >= 17.63063 and attr rmsd <= 19.23063 )) 3.0 3.0 0.5999999 peak 272 ppm1 2.198337 ppm2 0.6737995 volume 23300000 weight 1.0 REMARK dnoe: 2.669218 position 0.6725097 2.046564 ASSI { 273 } ( attr rmsd >= 1.986564 and attr rmsd <= 2.106564 ) (( attr rmsd >= 0.6325096 and attr rmsd <= 0.7125097 ) and bondedto ( attr rmsd >= 17.59257 and attr rmsd <= 19.19257 )) 3.0 3.0 0.5999999 peak 273 ppm1 2.046564 ppm2 0.6725097 volume 21000000 weight 1.0 REMARK dnoe: 2.942544 position 1.273385 3.545366 ASSI { 275 } ( attr rmsd >= 3.485366 and attr rmsd <= 3.605366 ) (( attr rmsd >= 1.233385 and attr rmsd <= 1.313385 ) and bondedto ( attr rmsd >= 17.72885 and attr rmsd <= 19.32885 )) 3.0 3.0 0.5999999 peak 275 ppm1 3.545366 ppm2 1.273385 volume 11700000 weight 1.0 REMARK dnoe: 3.158473 position 1.274439 3.69368 ASSI { 276 } ( attr rmsd >= 3.63368 and attr rmsd <= 3.75368 ) (( attr rmsd >= 1.234439 and attr rmsd <= 1.314439 ) and bondedto ( attr rmsd >= 17.69340 and attr rmsd <= 19.29340 )) 3.6 3.6 1.4 peak 276 ppm1 3.69368 ppm2 1.274439 volume 7650000 weight 1.0 REMARK dnoe: 2.682145 position 1.268858 4.498968 ASSI { 277 } ( attr rmsd >= 4.438968 and attr rmsd <= 4.558968 ) (( attr rmsd >= 1.228858 and attr rmsd <= 1.308858 ) and bondedto ( attr rmsd >= 17.69932 and attr rmsd <= 19.29932 )) 3.0 3.0 0.5999999 peak 277 ppm1 4.498968 ppm2 1.268858 volume 20400000 weight 1.0 REMARK dnoe: 2.654671 position 0.6755109 4.875747 ASSI { 279 } ( attr rmsd >= 4.815747 and attr rmsd <= 4.935747 ) (( attr rmsd >= 0.6355109 and attr rmsd <= 0.7155109 ) and bondedto ( attr rmsd >= 17.59739 and attr rmsd <= 19.19739 )) 3.0 3.0 0.5999999 peak 279 ppm1 4.875747 ppm2 0.6755109 volume 21700000 weight 1.0 REMARK dnoe: 2.792977 position 0.6755109 4.734629 ASSI { 280 } ( attr rmsd >= 4.674629 and attr rmsd <= 4.794629 ) (( attr rmsd >= 0.6355109 and attr rmsd <= 0.7155109 ) and bondedto ( attr rmsd >= 17.57770 and attr rmsd <= 19.17770 )) 3.0 3.0 0.5999999 peak 280 ppm1 4.734629 ppm2 0.6755109 volume 16000000 weight 1.0 REMARK dnoe: 3.062829 position 0.6732135 4.576111 ASSI { 281 } ( attr rmsd >= 4.516111 and attr rmsd <= 4.636111 ) (( attr rmsd >= 0.6332135 and attr rmsd <= 0.7132135 ) and bondedto ( attr rmsd >= 17.59739 and attr rmsd <= 19.19739 )) 3.6 3.6 1.4 peak 281 ppm1 4.576111 ppm2 0.6732135 volume 9200000 weight 1.0 REMARK dnoe: 3.635421 position 0.6718764 5.047584 ASSI { 282 } ( attr rmsd >= 4.987584 and attr rmsd <= 5.107584 ) (( attr rmsd >= 0.6318763 and attr rmsd <= 0.7118764 ) and bondedto ( attr rmsd >= 17.68269 and attr rmsd <= 19.28269 )) 4.2 4.2 1.8 peak 282 ppm1 5.047584 ppm2 0.6718764 volume 3290000 weight 1.0 REMARK dnoe: 2.934244 position 0.6678901 2.938403 ASSI { 283 } ( attr rmsd >= 2.878403 and attr rmsd <= 2.998403 ) (( attr rmsd >= 0.6278901 and attr rmsd <= 0.7078901 ) and bondedto ( attr rmsd >= 17.60460 and attr rmsd <= 19.20460 )) 3.0 3.0 0.5999999 peak 283 ppm1 2.938403 ppm2 0.6678901 volume 11900000 weight 1.0 REMARK dnoe: 2.977485 position 0.6731896 5.452763 ASSI { 284 } ( attr rmsd >= 5.392763 and attr rmsd <= 5.512763 ) (( attr rmsd >= 0.6331896 and attr rmsd <= 0.7131896 ) and bondedto ( attr rmsd >= 17.62166 and attr rmsd <= 19.22166 )) 3.0 3.0 0.5999999 peak 284 ppm1 5.452763 ppm2 0.6731896 volume 10900000 weight 1.0 REMARK dnoe: 3.361938 position 0.6764021 8.335158 ASSI { 285 } ( attr rmsd >= 8.275158 and attr rmsd <= 8.395159 ) (( attr rmsd >= 0.6364021 and attr rmsd <= 0.7164021 ) and bondedto ( attr rmsd >= 17.57507 and attr rmsd <= 19.17507 )) 3.6 3.6 1.4 peak 285 ppm1 8.335158 ppm2 0.6764021 volume 5260000 weight 1.0 REMARK dnoe: 2.591045 position 0.6734009 9.08197 ASSI { 286 } ( attr rmsd >= 9.02197 and attr rmsd <= 9.141971 ) (( attr rmsd >= 0.6334009 and attr rmsd <= 0.7134009 ) and bondedto ( attr rmsd >= 17.58142 and attr rmsd <= 19.18142 )) 3.0 3.0 0.5999999 peak 286 ppm1 9.08197 ppm2 0.6734009 volume 25099998 weight 1.0 REMARK dnoe: 3.149615 position 0.6718292 9.876797 ASSI { 287 } ( attr rmsd >= 9.816796 and attr rmsd <= 9.936797 ) (( attr rmsd >= 0.6318292 and attr rmsd <= 0.7118292 ) and bondedto ( attr rmsd >= 17.62429 and attr rmsd <= 19.22429 )) 3.6 3.6 1.4 peak 287 ppm1 9.876797 ppm2 0.6718292 volume 7780000 weight 1.0 REMARK dnoe: 2.669218 position 3.730276 7.897026 ASSI { 288 } ( attr rmsd >= 7.837026 and attr rmsd <= 7.957026 ) (( attr rmsd >= 3.690276 and attr rmsd <= 3.770276 ) and bondedto ( attr rmsd >= 45.60751 and attr rmsd <= 47.20751 )) 3.0 3.0 0.5999999 peak 288 ppm1 7.897026 ppm2 3.730276 volume 21000000 weight 1.0 REMARK dnoe: 2.934244 position 3.724109 6.855754 ASSI { 289 } ( attr rmsd >= 6.795754 and attr rmsd <= 6.915754 ) (( attr rmsd >= 3.684109 and attr rmsd <= 3.764109 ) and bondedto ( attr rmsd >= 45.58476 and attr rmsd <= 47.18476 )) 3.0 3.0 0.5999999 peak 289 ppm1 6.855754 ppm2 3.724109 volume 11900000 weight 1.0 REMARK dnoe: 2.914185 position 3.721037 6.670555 ASSI { 290 } ( attr rmsd >= 6.610555 and attr rmsd <= 6.730555 ) (( attr rmsd >= 3.681037 and attr rmsd <= 3.761037 ) and bondedto ( attr rmsd >= 45.58476 and attr rmsd <= 47.18476 )) 3.0 3.0 0.5999999 peak 290 ppm1 6.670555 ppm2 3.721037 volume 12400000 weight 1.0 REMARK dnoe: 2.144889 position 3.743196 4.100922 ASSI { 291 } ( attr rmsd >= 4.040922 and attr rmsd <= 4.160922 ) (( attr rmsd >= 3.703196 and attr rmsd <= 3.783196 ) and bondedto ( attr rmsd >= 45.24374 and attr rmsd <= 46.84374 )) 2.5 2.5 0.2 peak 291 ppm1 4.100922 ppm2 3.743196 volume 78000000 weight 1.0 REMARK dnoe: 1.980123 position 3.602973 4.099031 ASSI { 292 } ( attr rmsd >= 4.039031 and attr rmsd <= 4.159031 ) (( attr rmsd >= 3.562973 and attr rmsd <= 3.642973 ) and bondedto ( attr rmsd >= 45.08449 and attr rmsd <= 46.68449 )) 2.5 2.5 0.2 peak 292 ppm1 4.099031 ppm2 3.602973 volume 126000000 weight 1.0 REMARK dnoe: 2.136749 position 4.106699 3.731231 ASSI { 293 } ( attr rmsd >= 3.671231 and attr rmsd <= 3.791231 ) (( attr rmsd >= 4.066699 and attr rmsd <= 4.146699 ) and bondedto ( attr rmsd >= 45.22098 and attr rmsd <= 46.82098 )) 2.5 2.5 0.2 peak 293 ppm1 3.731231 ppm2 4.106699 volume 79800000 weight 1.0 REMARK dnoe: 2.034808 position 4.094482 3.591703 ASSI { 294 } ( attr rmsd >= 3.531703 and attr rmsd <= 3.651703 ) (( attr rmsd >= 4.054482 and attr rmsd <= 4.134482 ) and bondedto ( attr rmsd >= 45.19824 and attr rmsd <= 46.79824 )) 2.5 2.5 0.2 peak 294 ppm1 3.591703 ppm2 4.094482 volume 107000000 weight 1.0 REMARK dnoe: 2.972957 position 1.845253 9.126289 ASSI { 295 } ( attr rmsd >= 9.066289 and attr rmsd <= 9.18629 ) (( attr rmsd >= 1.805253 and attr rmsd <= 1.885253 ) and bondedto ( attr rmsd >= 45.14202 and attr rmsd <= 46.74202 )) 3.0 3.0 0.5999999 peak 295 ppm1 9.126289 ppm2 1.845253 volume 11000000 weight 1.0 REMARK dnoe: 3.000879 position 1.097847 9.126289 ASSI { 296 } ( attr rmsd >= 9.066289 and attr rmsd <= 9.18629 ) (( attr rmsd >= 1.057847 and attr rmsd <= 1.137847 ) and bondedto ( attr rmsd >= 45.05321 and attr rmsd <= 46.65321 )) 3.6 3.6 1.4 peak 296 ppm1 9.126289 ppm2 1.097847 volume 10400000 weight 1.0 REMARK dnoe: 3.258911 position 3.606021 8.699993 ASSI { 297 } ( attr rmsd >= 8.639993 and attr rmsd <= 8.759994 ) (( attr rmsd >= 3.566021 and attr rmsd <= 3.646021 ) and bondedto ( attr rmsd >= 45.12824 and attr rmsd <= 46.72824 )) 3.6 3.6 1.4 peak 297 ppm1 8.699993 ppm2 3.606021 volume 6340000 weight 1.0 REMARK dnoe: 3.145584 position 4.104284 8.699993 ASSI { 298 } ( attr rmsd >= 8.639993 and attr rmsd <= 8.759994 ) (( attr rmsd >= 4.064284 and attr rmsd <= 4.144284 ) and bondedto ( attr rmsd >= 45.07814 and attr rmsd <= 46.67814 )) 3.6 3.6 1.4 peak 298 ppm1 8.699993 ppm2 4.104284 volume 7840000 weight 1.0 REMARK dnoe: 3.276367 position 4.095514 7.150406 ASSI { 299 } ( attr rmsd >= 7.090406 and attr rmsd <= 7.210406 ) (( attr rmsd >= 4.055514 and attr rmsd <= 4.135514 ) and bondedto ( attr rmsd >= 45.12824 and attr rmsd <= 46.72824 )) 3.6 3.6 1.4 peak 299 ppm1 7.150406 ppm2 4.095514 volume 6140000 weight 1.0 REMARK dnoe: 3.505905 position 3.607897 7.153521 ASSI { 300 } ( attr rmsd >= 7.093521 and attr rmsd <= 7.213521 ) (( attr rmsd >= 3.567897 and attr rmsd <= 3.647897 ) and bondedto ( attr rmsd >= 45.15317 and attr rmsd <= 46.75317 )) 3.6 3.6 1.4 peak 300 ppm1 7.153521 ppm2 3.607897 volume 4090000 weight 1.0 REMARK dnoe: 3.289901 position 1.845581 6.833326 ASSI { 301 } ( attr rmsd >= 6.773326 and attr rmsd <= 6.893326 ) (( attr rmsd >= 1.805581 and attr rmsd <= 1.885581 ) and bondedto ( attr rmsd >= 45.20305 and attr rmsd <= 46.80305 )) 3.6 3.6 1.4 peak 301 ppm1 6.833326 ppm2 1.845581 volume 5990000 weight 1.0 REMARK dnoe: 3.586267 position 1.098245 6.830212 ASSI { 302 } ( attr rmsd >= 6.770212 and attr rmsd <= 6.890212 ) (( attr rmsd >= 1.058245 and attr rmsd <= 1.138245 ) and bondedto ( attr rmsd >= 45.20305 and attr rmsd <= 46.80305 )) 3.6 3.6 1.4 peak 302 ppm1 6.830212 ppm2 1.098245 volume 3570000 weight 1.0 REMARK dnoe: 3.068975 position 1.845253 5.414739 ASSI { 303 } ( attr rmsd >= 5.354739 and attr rmsd <= 5.474739 ) (( attr rmsd >= 1.805253 and attr rmsd <= 1.885253 ) and bondedto ( attr rmsd >= 45.11183 and attr rmsd <= 46.71183 )) 3.6 3.6 1.4 peak 303 ppm1 5.414739 ppm2 1.845253 volume 9090000 weight 1.0 REMARK dnoe: 3.015554 position 1.094494 5.414739 ASSI { 304 } ( attr rmsd >= 5.354739 and attr rmsd <= 5.474739 ) (( attr rmsd >= 1.054494 and attr rmsd <= 1.134494 ) and bondedto ( attr rmsd >= 45.10505 and attr rmsd <= 46.70505 )) 3.6 3.6 1.4 peak 304 ppm1 5.414739 ppm2 1.094494 volume 10100000 weight 1.0 REMARK dnoe: 3.434186 position 1.100895 4.727067 ASSI { 305 } ( attr rmsd >= 4.667067 and attr rmsd <= 4.787067 ) (( attr rmsd >= 1.060895 and attr rmsd <= 1.140895 ) and bondedto ( attr rmsd >= 45.10308 and attr rmsd <= 46.70308 )) 3.6 3.6 1.4 peak 305 ppm1 4.727067 ppm2 1.100895 volume 4630000 weight 1.0 REMARK dnoe: 3.429266 position 1.850881 4.723953 ASSI { 306 } ( attr rmsd >= 4.663953 and attr rmsd <= 4.783953 ) (( attr rmsd >= 1.810881 and attr rmsd <= 1.890881 ) and bondedto ( attr rmsd >= 45.12824 and attr rmsd <= 46.72824 )) 3.6 3.6 1.4 peak 306 ppm1 4.723953 ppm2 1.850881 volume 4670000 weight 1.0 REMARK dnoe: 2.887634 position 4.106113 4.506143 ASSI { 307 } ( attr rmsd >= 4.446143 and attr rmsd <= 4.566143 ) (( attr rmsd >= 4.066113 and attr rmsd <= 4.146113 ) and bondedto ( attr rmsd >= 45.05321 and attr rmsd <= 46.65321 )) 3.0 3.0 0.5999999 peak 307 ppm1 4.506143 ppm2 4.106113 volume 13100000 weight 1.0 REMARK dnoe: 2.930154 position 3.613196 4.49059 ASSI { 308 } ( attr rmsd >= 4.43059 and attr rmsd <= 4.55059 ) (( attr rmsd >= 3.573196 and attr rmsd <= 3.653196 ) and bondedto ( attr rmsd >= 45.07814 and attr rmsd <= 46.67814 )) 3.0 3.0 0.5999999 peak 308 ppm1 4.49059 ppm2 3.613196 volume 12000000 weight 1.0 REMARK dnoe: 2.385638 position 1.091398 1.835736 ASSI { 309 } ( attr rmsd >= 1.775736 and attr rmsd <= 1.895736 ) (( attr rmsd >= 1.051398 and attr rmsd <= 1.131398 ) and bondedto ( attr rmsd >= 45.10724 and attr rmsd <= 46.70724 )) 2.5 2.5 0.2 peak 309 ppm1 1.835736 ppm2 1.091398 volume 41200000 weight 1.0 REMARK dnoe: 2.394435 position 1.845487 1.083231 ASSI { 310 } ( attr rmsd >= 1.023231 and attr rmsd <= 1.143231 ) (( attr rmsd >= 1.805487 and attr rmsd <= 1.885487 ) and bondedto ( attr rmsd >= 45.06174 and attr rmsd <= 46.66174 )) 2.5 2.5 0.2 peak 310 ppm1 1.083231 ppm2 1.845487 volume 40300000 weight 1.0 REMARK dnoe: 3.098652 position 1.845487 1.512599 ASSI { 311 } ( attr rmsd >= 1.452599 and attr rmsd <= 1.572599 ) (( attr rmsd >= 1.805487 and attr rmsd <= 1.885487 ) and bondedto ( attr rmsd >= 45.06174 and attr rmsd <= 46.66174 )) 3.6 3.6 1.4 peak 311 ppm1 1.512599 ppm2 1.845487 volume 8580000 weight 1.0 REMARK dnoe: 3.331002 position 1.091352 1.508173 ASSI { 312 } ( attr rmsd >= 1.448173 and attr rmsd <= 1.568173 ) (( attr rmsd >= 1.051352 and attr rmsd <= 1.131352 ) and bondedto ( attr rmsd >= 44.99349 and attr rmsd <= 46.59349 )) 3.6 3.6 1.4 peak 312 ppm1 1.508173 ppm2 1.091352 volume 5560000 weight 1.0 REMARK dnoe: 2.538249 position 1.845487 0.9637022 ASSI { 313 } ( attr rmsd >= 0.9037022 and attr rmsd <= 1.023702 ) (( attr rmsd >= 1.805487 and attr rmsd <= 1.885487 ) and bondedto ( attr rmsd >= 45.06174 and attr rmsd <= 46.66174 )) 3.0 3.0 0.5999999 peak 313 ppm1 0.9637022 ppm2 1.845487 volume 28400000 weight 1.0 REMARK dnoe: 2.675627 position 1.094728 0.9437881 ASSI { 314 } ( attr rmsd >= 0.8837881 and attr rmsd <= 1.003788 ) (( attr rmsd >= 1.054728 and attr rmsd <= 1.134728 ) and bondedto ( attr rmsd >= 45.01624 and attr rmsd <= 46.61624 )) 3.0 3.0 0.5999999 peak 314 ppm1 0.9437881 ppm2 1.094728 volume 20700000 weight 1.0 REMARK dnoe: 2.500118 position 1.842111 0.7025416 ASSI { 315 } ( attr rmsd >= 0.6425416 and attr rmsd <= 0.7625416 ) (( attr rmsd >= 1.802111 and attr rmsd <= 1.882111 ) and bondedto ( attr rmsd >= 44.97096 and attr rmsd <= 46.57096 )) 3.0 3.0 0.5999999 peak 315 ppm1 0.7025416 ppm2 1.842111 volume 31099998 weight 1.0 REMARK dnoe: 2.682145 position 1.094728 0.6981163 ASSI { 316 } ( attr rmsd >= 0.6381163 and attr rmsd <= 0.7581163 ) (( attr rmsd >= 1.054728 and attr rmsd <= 1.134728 ) and bondedto ( attr rmsd >= 45.01624 and attr rmsd <= 46.61624 )) 3.0 3.0 0.5999999 peak 316 ppm1 0.6981163 ppm2 1.094728 volume 20400000 weight 1.0 REMARK dnoe: 2.603289 position 1.091352 0.5387602 ASSI { 317 } ( attr rmsd >= 0.4787602 and attr rmsd <= 0.5987602 ) (( attr rmsd >= 1.051352 and attr rmsd <= 1.131352 ) and bondedto ( attr rmsd >= 45.10724 and attr rmsd <= 46.70724 )) 3.0 3.0 0.5999999 peak 317 ppm1 0.5387602 ppm2 1.091352 volume 24400000 weight 1.0 REMARK dnoe: 2.512385 position 1.845487 0.5498233 ASSI { 318 } ( attr rmsd >= 0.4898233 and attr rmsd <= 0.6098233 ) (( attr rmsd >= 1.805487 and attr rmsd <= 1.885487 ) and bondedto ( attr rmsd >= 45.10724 and attr rmsd <= 46.70724 )) 3.0 3.0 0.5999999 peak 318 ppm1 0.5498233 ppm2 1.845487 volume 30199998 weight 1.0 REMARK dnoe: 2.959654 position 1.845487 0.2532597 ASSI { 319 } ( attr rmsd >= 0.1932597 and attr rmsd <= 0.3132597 ) (( attr rmsd >= 1.805487 and attr rmsd <= 1.885487 ) and bondedto ( attr rmsd >= 45.03899 and attr rmsd <= 46.63899 )) 3.0 3.0 0.5999999 peak 319 ppm1 0.2532597 ppm2 1.845487 volume 11300000 weight 1.0 REMARK dnoe: 3.024606 position 1.094728 0.2554722 ASSI { 320 } ( attr rmsd >= 0.1954722 and attr rmsd <= 0.3154722 ) (( attr rmsd >= 1.054728 and attr rmsd <= 1.134728 ) and bondedto ( attr rmsd >= 45.01624 and attr rmsd <= 46.61624 )) 3.6 3.6 1.4 peak 320 ppm1 0.2554722 ppm2 1.094728 volume 9920000 weight 1.0 REMARK dnoe: 2.358744 position 2.044333 0.6927667 ASSI { 321 } ( attr rmsd >= 0.6327667 and attr rmsd <= 0.7527667 ) (( attr rmsd >= 2.004333 and attr rmsd <= 2.084333 ) and bondedto ( attr rmsd >= 44.67522 and attr rmsd <= 46.27522 )) 2.5 2.5 0.2 peak 321 ppm1 0.6927667 ppm2 2.044333 volume 44100000 weight 1.0 REMARK dnoe: 2.356081 position 2.038025 1.272361 ASSI { 322 } ( attr rmsd >= 1.212361 and attr rmsd <= 1.332361 ) (( attr rmsd >= 1.998025 and attr rmsd <= 2.078025 ) and bondedto ( attr rmsd >= 44.62994 and attr rmsd <= 46.22994 )) 2.5 2.5 0.2 peak 322 ppm1 1.272361 ppm2 2.038025 volume 44400000 weight 1.0 REMARK dnoe: 2.652637 position 2.041191 1.460396 ASSI { 323 } ( attr rmsd >= 1.400396 and attr rmsd <= 1.520396 ) (( attr rmsd >= 2.001191 and attr rmsd <= 2.081191 ) and bondedto ( attr rmsd >= 44.58444 and attr rmsd <= 46.18444 )) 3.0 3.0 0.5999999 peak 323 ppm1 1.460396 ppm2 2.041191 volume 21800000 weight 1.0 REMARK dnoe: 2.39842 position 1.276948 0.6883416 ASSI { 324 } ( attr rmsd >= 0.6283416 and attr rmsd <= 0.7483416 ) (( attr rmsd >= 1.236948 and attr rmsd <= 1.316948 ) and bondedto ( attr rmsd >= 44.72072 and attr rmsd <= 46.32072 )) 2.5 2.5 0.2 peak 324 ppm1 0.6883416 ppm2 1.276948 volume 39900000 weight 1.0 REMARK dnoe: 2.832704 position 1.276948 1.464822 ASSI { 325 } ( attr rmsd >= 1.404822 and attr rmsd <= 1.524822 ) (( attr rmsd >= 1.236948 and attr rmsd <= 1.316948 ) and bondedto ( attr rmsd >= 44.62994 and attr rmsd <= 46.22994 )) 3.0 3.0 0.5999999 peak 325 ppm1 1.464822 ppm2 1.276948 volume 14700000 weight 1.0 REMARK dnoe: 2.460838 position 1.270617 2.031161 ASSI { 326 } ( attr rmsd >= 1.971161 and attr rmsd <= 2.091161 ) (( attr rmsd >= 1.230617 and attr rmsd <= 1.310617 ) and bondedto ( attr rmsd >= 44.69797 and attr rmsd <= 46.29797 )) 2.5 2.5 0.2 peak 326 ppm1 2.031161 ppm2 1.270617 volume 34200000 weight 1.0 REMARK dnoe: 3.435424 position 2.046513 4.123005 ASSI { 327 } ( attr rmsd >= 4.063005 and attr rmsd <= 4.183005 ) (( attr rmsd >= 2.006513 and attr rmsd <= 2.086513 ) and bondedto ( attr rmsd >= 44.58597 and attr rmsd <= 46.18597 )) 3.6 3.6 1.4 peak 327 ppm1 4.123005 ppm2 2.046513 volume 4620000 weight 1.0 REMARK dnoe: 3.370537 position 1.264591 4.143435 ASSI { 328 } ( attr rmsd >= 4.083435 and attr rmsd <= 4.203435 ) (( attr rmsd >= 1.224591 and attr rmsd <= 1.304591 ) and bondedto ( attr rmsd >= 44.63388 and attr rmsd <= 46.23388 )) 3.6 3.6 1.4 peak 328 ppm1 4.143435 ppm2 1.264591 volume 5180000 weight 1.0 REMARK dnoe: 2.629053 position 3.557036 0.7495232 ASSI { 329 } ( attr rmsd >= 0.6895232 and attr rmsd <= 0.8095232 ) (( attr rmsd >= 3.517036 and attr rmsd <= 3.597036 ) and bondedto ( attr rmsd >= 44.71700 and attr rmsd <= 46.31700 )) 3.0 3.0 0.5999999 peak 329 ppm1 0.7495232 ppm2 3.557036 volume 23000000 weight 1.0 REMARK dnoe: 2.741228 position 4.117204 0.7378583 ASSI { 330 } ( attr rmsd >= 0.6778583 and attr rmsd <= 0.7978583 ) (( attr rmsd >= 4.077204 and attr rmsd <= 4.157204 ) and bondedto ( attr rmsd >= 44.72991 and attr rmsd <= 46.32991 )) 3.0 3.0 0.5999999 peak 330 ppm1 0.7378583 ppm2 4.117204 volume 17900000 weight 1.0 REMARK dnoe: 1.927719 position 4.13812 3.55093 ASSI { 331 } ( attr rmsd >= 3.49093 and attr rmsd <= 3.61093 ) (( attr rmsd >= 4.09812 and attr rmsd <= 4.17812 ) and bondedto ( attr rmsd >= 44.72072 and attr rmsd <= 46.32072 )) 2.5 2.5 0.2 peak 331 ppm1 3.55093 ppm2 4.13812 volume 148000000 weight 1.0 REMARK dnoe: 2.022399 position 3.54414 4.123005 ASSI { 332 } ( attr rmsd >= 4.063005 and attr rmsd <= 4.183005 ) (( attr rmsd >= 3.50414 and attr rmsd <= 3.58414 ) and bondedto ( attr rmsd >= 44.65794 and attr rmsd <= 46.25794 )) 2.5 2.5 0.2 peak 332 ppm1 4.123005 ppm2 3.54414 volume 111000000 weight 1.0 REMARK dnoe: 3.146254 position 2.036313 5.392419 ASSI { 333 } ( attr rmsd >= 5.332419 and attr rmsd <= 5.452419 ) (( attr rmsd >= 1.996313 and attr rmsd <= 2.076313 ) and bondedto ( attr rmsd >= 44.77781 and attr rmsd <= 46.37781 )) 3.6 3.6 1.4 peak 333 ppm1 5.392419 ppm2 2.036313 volume 7830000 weight 1.0 REMARK dnoe: 3.205563 position 1.264591 5.392419 ASSI { 334 } ( attr rmsd >= 5.332419 and attr rmsd <= 5.452419 ) (( attr rmsd >= 1.224591 and attr rmsd <= 1.304591 ) and bondedto ( attr rmsd >= 44.70584 and attr rmsd <= 46.30584 )) 3.6 3.6 1.4 peak 334 ppm1 5.392419 ppm2 1.264591 volume 7000000 weight 1.0 REMARK dnoe: 3.366218 position 4.135026 7.925447 ASSI { 335 } ( attr rmsd >= 7.865447 and attr rmsd <= 7.985447 ) (( attr rmsd >= 4.095026 and attr rmsd <= 4.175026 ) and bondedto ( attr rmsd >= 44.80187 and attr rmsd <= 46.40187 )) 3.6 3.6 1.4 peak 335 ppm1 7.925447 ppm2 4.135026 volume 5220000 weight 1.0 REMARK dnoe: 3.34622 position 3.554316 7.925447 ASSI { 336 } ( attr rmsd >= 7.865447 and attr rmsd <= 7.985447 ) (( attr rmsd >= 3.514316 and attr rmsd <= 3.594316 ) and bondedto ( attr rmsd >= 44.92174 and attr rmsd <= 46.52174 )) 3.6 3.6 1.4 peak 336 ppm1 7.925447 ppm2 3.554316 volume 5410000 weight 1.0 REMARK dnoe: 3.101672 position 2.051602 6.860287 ASSI { 337 } ( attr rmsd >= 6.800287 and attr rmsd <= 6.920287 ) (( attr rmsd >= 2.011602 and attr rmsd <= 2.091602 ) and bondedto ( attr rmsd >= 44.65794 and attr rmsd <= 46.25794 )) 3.6 3.6 1.4 peak 337 ppm1 6.860287 ppm2 2.051602 volume 8530000 weight 1.0 REMARK dnoe: 2.991367 position 1.267124 6.863209 ASSI { 338 } ( attr rmsd >= 6.803209 and attr rmsd <= 6.923209 ) (( attr rmsd >= 1.227124 and attr rmsd <= 1.307124 ) and bondedto ( attr rmsd >= 44.63388 and attr rmsd <= 46.23388 )) 3.0 3.0 0.5999999 peak 338 ppm1 6.863209 ppm2 1.267124 volume 10600000 weight 1.0 REMARK dnoe: 2.914185 position 2.036313 9.226976 ASSI { 339 } ( attr rmsd >= 9.166976 and attr rmsd <= 9.286977 ) (( attr rmsd >= 1.996313 and attr rmsd <= 2.076313 ) and bondedto ( attr rmsd >= 44.65794 and attr rmsd <= 46.25794 )) 3.0 3.0 0.5999999 peak 339 ppm1 9.226976 ppm2 2.036313 volume 12400000 weight 1.0 REMARK dnoe: 3.015554 position 1.256947 9.200704 ASSI { 340 } ( attr rmsd >= 9.140703 and attr rmsd <= 9.260704 ) (( attr rmsd >= 1.216947 and attr rmsd <= 1.296947 ) and bondedto ( attr rmsd >= 44.60982 and attr rmsd <= 46.20982 )) 3.6 3.6 1.4 peak 340 ppm1 9.200704 ppm2 1.256947 volume 10100000 weight 1.0 REMARK dnoe: 3.49321 position 0.7130523 9.854412 ASSI { 341 } ( attr rmsd >= 9.794412 and attr rmsd <= 9.914412 ) (( attr rmsd >= 0.6730523 and attr rmsd <= 0.7530523 ) and bondedto ( attr rmsd >= 16.88691 and attr rmsd <= 18.48691 )) 3.6 3.6 1.4 peak 341 ppm1 9.854412 ppm2 0.7130523 volume 0.418e+07 weight 1.0 REMARK dnoe: 3.401898 position 0.1688299 9.847216 ASSI { 342 } ( attr rmsd >= 9.787215 and attr rmsd <= 9.907216 ) (( attr rmsd >= 0.1288299 and attr rmsd <= 0.2088299 ) and bondedto ( attr rmsd >= 16.92147 and attr rmsd <= 18.52147 )) 3.6 3.6 1.4 peak 342 ppm1 9.847216 ppm2 0.1688299 volume 4900000 weight 1.0 REMARK dnoe: 3.197244 position 0.7093947 9.386633 ASSI { 343 } ( attr rmsd >= 9.326632 and attr rmsd <= 9.446633 ) (( attr rmsd >= 0.6693947 and attr rmsd <= 0.7493947 ) and bondedto ( attr rmsd >= 16.96587 and attr rmsd <= 18.56587 )) 3.6 3.6 1.4 peak 343 ppm1 9.386633 ppm2 0.7093947 volume 7110001 weight 1.0 REMARK dnoe: 2.608662 position 0.7093947 9.119823 ASSI { 344 } ( attr rmsd >= 9.059823 and attr rmsd <= 9.179824 ) (( attr rmsd >= 0.6693947 and attr rmsd <= 0.7493947 ) and bondedto ( attr rmsd >= 16.95997 and attr rmsd <= 18.55997 )) 3.0 3.0 0.5999999 peak 344 ppm1 9.119823 ppm2 0.7093947 volume 24100000 weight 1.0 REMARK dnoe: 2.982062 position 0.7613337 8.459541 ASSI { 345 } ( attr rmsd >= 8.399541 and attr rmsd <= 8.519542 ) (( attr rmsd >= 0.7213337 and attr rmsd <= 0.8013337 ) and bondedto ( attr rmsd >= 16.95449 and attr rmsd <= 18.55449 )) 3.0 3.0 0.5999999 peak 345 ppm1 8.459541 ppm2 0.7613337 volume 10800000 weight 1.0 REMARK dnoe: 3.03437 position 0.7623656 8.353655 ASSI { 346 } ( attr rmsd >= 8.293654 and attr rmsd <= 8.413655 ) (( attr rmsd >= 0.7223656 and attr rmsd <= 0.8023656 ) and bondedto ( attr rmsd >= 16.93130 and attr rmsd <= 18.53130 )) 3.6 3.6 1.4 peak 346 ppm1 8.353655 ppm2 0.7623656 volume 9730000 weight 1.0 REMARK dnoe: 3.966568 position 0.3295245 8.336769 ASSI { 347 } ( attr rmsd >= 8.276769 and attr rmsd <= 8.39677 ) (( attr rmsd >= 0.2895245 and attr rmsd <= 0.3695245 ) and bondedto ( attr rmsd >= 16.83200 and attr rmsd <= 18.43200 )) 4.2 4.2 1.8 peak 347 ppm1 8.336769 ppm2 0.3295245 volume 0.195e+07 weight 1.0 REMARK dnoe: 4.116865 position 0.3350115 8.523859 ASSI { 348 } ( attr rmsd >= 8.463859 and attr rmsd <= 8.583859 ) (( attr rmsd >= 0.2950115 and attr rmsd <= 0.3750115 ) and bondedto ( attr rmsd >= 16.93547 and attr rmsd <= 18.53547 )) 4.2 4.2 1.8 peak 348 ppm1 8.523859 ppm2 0.3350115 volume 1560000 weight 1.0 REMARK dnoe: 4.212089 position 0.1724644 8.387232 ASSI { 349 } ( attr rmsd >= 8.327231 and attr rmsd <= 8.447232 ) (( attr rmsd >= 0.1324644 and attr rmsd <= 0.2124644 ) and bondedto ( attr rmsd >= 16.97747 and attr rmsd <= 18.57747 )) 4.2 4.2 1.8 peak 349 ppm1 8.387232 ppm2 0.1724644 volume 0.136e+07 weight 1.0 REMARK dnoe: 3.210937 position 0.3290558 7.708969 ASSI { 350 } ( attr rmsd >= 7.648969 and attr rmsd <= 7.768969 ) (( attr rmsd >= 0.2890558 and attr rmsd <= 0.3690558 ) and bondedto ( attr rmsd >= 16.88494 and attr rmsd <= 18.48494 )) 3.6 3.6 1.4 peak 350 ppm1 7.708969 ppm2 0.3290558 volume 6930000 weight 1.0 REMARK dnoe: 3.259768 position 0.1716909 7.342759 ASSI { 351 } ( attr rmsd >= 7.282759 and attr rmsd <= 7.402759 ) (( attr rmsd >= 0.1316909 and attr rmsd <= 0.2116909 ) and bondedto ( attr rmsd >= 16.99102 and attr rmsd <= 18.59102 )) 3.6 3.6 1.4 peak 351 ppm1 7.342759 ppm2 0.1716909 volume 6330000 weight 1.0 REMARK dnoe: 3.133055 position 0.5906968 6.852962 ASSI { 352 } ( attr rmsd >= 6.792962 and attr rmsd <= 6.912962 ) (( attr rmsd >= 0.5506968 and attr rmsd <= 0.6306968 ) and bondedto ( attr rmsd >= 16.72854 and attr rmsd <= 18.32854 )) 3.6 3.6 1.4 peak 352 ppm1 6.852962 ppm2 0.5906968 volume 0.803e+07 weight 1.0 REMARK dnoe: 3.267558 position 0.5943551 6.718331 ASSI { 353 } ( attr rmsd >= 6.658331 and attr rmsd <= 6.778331 ) (( attr rmsd >= 0.5543551 and attr rmsd <= 0.6343551 ) and bondedto ( attr rmsd >= 16.71060 and attr rmsd <= 18.31060 )) 3.6 3.6 1.4 peak 353 ppm1 6.718331 ppm2 0.5943551 volume 6240000 weight 1.0 REMARK dnoe: 3.593009 position 0.5961604 6.564819 ASSI { 354 } ( attr rmsd >= 6.504819 and attr rmsd <= 6.624819 ) (( attr rmsd >= 0.5561604 and attr rmsd <= 0.6361604 ) and bondedto ( attr rmsd >= 16.77731 and attr rmsd <= 18.37731 )) 3.6 3.6 1.4 peak 354 ppm1 6.564819 ppm2 0.5961604 volume 0.353e+07 weight 1.0 REMARK dnoe: 3.776045 position 0.3331823 6.840137 ASSI { 355 } ( attr rmsd >= 6.780137 and attr rmsd <= 6.900137 ) (( attr rmsd >= 0.2931823 and attr rmsd <= 0.3731823 ) and bondedto ( attr rmsd >= 16.81210 and attr rmsd <= 18.41210 )) 4.2 4.2 1.8 peak 355 ppm1 6.840137 ppm2 0.3331823 volume 2620000 weight 1.0 REMARK dnoe: 3.976831 position 0.3258901 6.682886 ASSI { 356 } ( attr rmsd >= 6.622886 and attr rmsd <= 6.742886 ) (( attr rmsd >= 0.2858901 and attr rmsd <= 0.3658901 ) and bondedto ( attr rmsd >= 16.72941 and attr rmsd <= 18.32941 )) 4.2 4.2 1.8 peak 356 ppm1 6.682886 ppm2 0.3258901 volume 1920000 weight 1.0 REMARK dnoe: 3.556986 position 0.1670008 6.574335 ASSI { 357 } ( attr rmsd >= 6.514335 and attr rmsd <= 6.634335 ) (( attr rmsd >= 0.1270008 and attr rmsd <= 0.2070008 ) and bondedto ( attr rmsd >= 16.86984 and attr rmsd <= 18.46984 )) 3.6 3.6 1.4 peak 357 ppm1 6.574335 ppm2 0.1670008 volume 3750000 weight 1.0 REMARK dnoe: 3.700031 position 0.1706357 6.73236 ASSI { 358 } ( attr rmsd >= 6.67236 and attr rmsd <= 6.79236 ) (( attr rmsd >= 0.1306357 and attr rmsd <= 0.2106357 ) and bondedto ( attr rmsd >= 16.86984 and attr rmsd <= 18.46984 )) 4.2 4.2 1.8 peak 358 ppm1 6.73236 ppm2 0.1706357 volume 2960000 weight 1.0 REMARK dnoe: 3.458254 position 0.1742935 6.876764 ASSI { 359 } ( attr rmsd >= 6.816764 and attr rmsd <= 6.936764 ) (( attr rmsd >= 0.1342935 and attr rmsd <= 0.2142935 ) and bondedto ( attr rmsd >= 16.91665 and attr rmsd <= 18.51665 )) 3.6 3.6 1.4 peak 359 ppm1 6.876764 ppm2 0.1742935 volume 4440000 weight 1.0 REMARK dnoe: 3.553834 position 0.1724644 7.02699 ASSI { 360 } ( attr rmsd >= 6.96699 and attr rmsd <= 7.08699 ) (( attr rmsd >= 0.1324644 and attr rmsd <= 0.2124644 ) and bondedto ( attr rmsd >= 16.99672 and attr rmsd <= 18.59672 )) 3.6 3.6 1.4 peak 360 ppm1 7.02699 ppm2 0.1724644 volume 3770000 weight 1.0 REMARK dnoe: 3.31336 position 0.5986929 9.003946 ASSI { 361 } ( attr rmsd >= 8.943946 and attr rmsd <= 9.063947 ) (( attr rmsd >= 0.5586929 and attr rmsd <= 0.6386929 ) and bondedto ( attr rmsd >= 16.77906 and attr rmsd <= 18.37906 )) 3.6 3.6 1.4 peak 361 ppm1 9.003946 ppm2 0.5986929 volume 5740000 weight 1.0 REMARK dnoe: 3.218725 position 0.7089961 5.644536 ASSI { 362 } ( attr rmsd >= 5.584536 and attr rmsd <= 5.704536 ) (( attr rmsd >= 0.6689961 and attr rmsd <= 0.7489961 ) and bondedto ( attr rmsd >= 16.78191 and attr rmsd <= 18.38191 )) 3.6 3.6 1.4 peak 362 ppm1 5.644536 ppm2 0.7089961 volume 6830001 weight 1.0 REMARK dnoe: 3.280836 position 0.7117863 5.44997 ASSI { 363 } ( attr rmsd >= 5.38997 and attr rmsd <= 5.50997 ) (( attr rmsd >= 0.6717863 and attr rmsd <= 0.7517864 ) and bondedto ( attr rmsd >= 16.81691 and attr rmsd <= 18.41691 )) 3.6 3.6 1.4 peak 363 ppm1 5.44997 ppm2 0.7117863 volume 6090001 weight 1.0 REMARK dnoe: 2.658771 position 0.7641237 4.259182 ASSI { 364 } ( attr rmsd >= 4.199182 and attr rmsd <= 4.319182 ) (( attr rmsd >= 0.7241237 and attr rmsd <= 0.8041237 ) and bondedto ( attr rmsd >= 16.91183 and attr rmsd <= 18.51183 )) 3.0 3.0 0.5999999 peak 364 ppm1 4.259182 ppm2 0.7641237 volume 21500000 weight 1.0 REMARK dnoe: 2.773115 position 0.5954099 4.272264 ASSI { 365 } ( attr rmsd >= 4.212264 and attr rmsd <= 4.332264 ) (( attr rmsd >= 0.5554099 and attr rmsd <= 0.63541 ) and bondedto ( attr rmsd >= 16.73269 and attr rmsd <= 18.33269 )) 3.0 3.0 0.5999999 peak 365 ppm1 4.272264 ppm2 0.5954099 volume 16700000 weight 1.0 REMARK dnoe: 3.370537 position 0.3393025 4.322512 ASSI { 366 } ( attr rmsd >= 4.262512 and attr rmsd <= 4.382512 ) (( attr rmsd >= 0.2993025 and attr rmsd <= 0.3793025 ) and bondedto ( attr rmsd >= 16.78802 and attr rmsd <= 18.38802 )) 3.6 3.6 1.4 peak 366 ppm1 4.322512 ppm2 0.3393025 volume 5180000 weight 1.0 REMARK dnoe: 2.845758 position 0.7620835 4.13699 ASSI { 367 } ( attr rmsd >= 4.07699 and attr rmsd <= 4.19699 ) (( attr rmsd >= 0.7220834 and attr rmsd <= 0.8020835 ) and bondedto ( attr rmsd >= 16.94619 and attr rmsd <= 18.54619 )) 3.0 3.0 0.5999999 peak 367 ppm1 4.13699 ppm2 0.7620835 volume 14300001 weight 1.0 REMARK dnoe: 2.951012 position 0.5893135 4.081716 ASSI { 368 } ( attr rmsd >= 4.021716 and attr rmsd <= 4.141716 ) (( attr rmsd >= 0.5493135 and attr rmsd <= 0.6293135 ) and bondedto ( attr rmsd >= 16.76966 and attr rmsd <= 18.36966 )) 3.0 3.0 0.5999999 peak 368 ppm1 4.081716 ppm2 0.5893135 volume 11500000 weight 1.0 REMARK dnoe: 2.377061 position 0.6987252 4.737572 ASSI { 369 } ( attr rmsd >= 4.677572 and attr rmsd <= 4.797572 ) (( attr rmsd >= 0.6587252 and attr rmsd <= 0.7387252 ) and bondedto ( attr rmsd >= 16.88122 and attr rmsd <= 18.48122 )) 2.5 2.5 0.2 peak 369 ppm1 4.737572 ppm2 0.6987252 volume 42100000 weight 1.0 REMARK dnoe: 3.426825 position 0.1766853 4.101007 ASSI { 370 } ( attr rmsd >= 4.041007 and attr rmsd <= 4.161007 ) (( attr rmsd >= 0.1366853 and attr rmsd <= 0.2166853 ) and bondedto ( attr rmsd >= 16.95559 and attr rmsd <= 18.55559 )) 3.6 3.6 1.4 peak 370 ppm1 4.101007 ppm2 0.1766853 volume 4690000 weight 1.0 REMARK dnoe: 3.656084 position 0.170589 4.251599 ASSI { 371 } ( attr rmsd >= 4.191599 and attr rmsd <= 4.311599 ) (( attr rmsd >= 0.130589 and attr rmsd <= 0.210589 ) and bondedto ( attr rmsd >= 16.95144 and attr rmsd <= 18.55144 )) 4.2 4.2 1.8 peak 371 ppm1 4.251599 ppm2 0.170589 volume 3180000 weight 1.0 REMARK dnoe: 2.756849 position 0.7641237 3.584615 ASSI { 372 } ( attr rmsd >= 3.524615 and attr rmsd <= 3.644615 ) (( attr rmsd >= 0.7241237 and attr rmsd <= 0.8041237 ) and bondedto ( attr rmsd >= 16.93043 and attr rmsd <= 18.53043 )) 3.0 3.0 0.5999999 peak 372 ppm1 3.584615 ppm2 0.7641237 volume 17300000 weight 1.0 REMARK dnoe: 2.778689 position 0.5954099 3.790265 ASSI { 373 } ( attr rmsd >= 3.730265 and attr rmsd <= 3.850265 ) (( attr rmsd >= 0.5554099 and attr rmsd <= 0.63541 ) and bondedto ( attr rmsd >= 16.78082 and attr rmsd <= 18.38082 )) 3.0 3.0 0.5999999 peak 373 ppm1 3.790265 ppm2 0.5954099 volume 16500001 weight 1.0 REMARK dnoe: 2.914185 position 0.5974498 3.532541 ASSI { 374 } ( attr rmsd >= 3.472541 and attr rmsd <= 3.592541 ) (( attr rmsd >= 0.5574498 and attr rmsd <= 0.6374498 ) and bondedto ( attr rmsd >= 16.77293 and attr rmsd <= 18.37293 )) 3.0 3.0 0.5999999 peak 374 ppm1 3.532541 ppm2 0.5974498 volume 12400000 weight 1.0 REMARK dnoe: 2.880351 position 0.3332062 3.659781 ASSI { 375 } ( attr rmsd >= 3.599781 and attr rmsd <= 3.719781 ) (( attr rmsd >= 0.2932062 and attr rmsd <= 0.3732062 ) and bondedto ( attr rmsd >= 16.92300 and attr rmsd <= 18.52300 )) 3.0 3.0 0.5999999 peak 375 ppm1 3.659781 ppm2 0.3332062 volume 13300000 weight 1.0 REMARK dnoe: 2.754202 position 0.1726055 3.734926 ASSI { 376 } ( attr rmsd >= 3.674926 and attr rmsd <= 3.794926 ) (( attr rmsd >= 0.1326055 and attr rmsd <= 0.2126055 ) and bondedto ( attr rmsd >= 16.96347 and attr rmsd <= 18.56347 )) 3.0 3.0 0.5999999 peak 376 ppm1 3.734926 ppm2 0.1726055 volume 17400000 weight 1.0 REMARK dnoe: 2.977485 position 0.3372631 3.757462 ASSI { 377 } ( attr rmsd >= 3.697462 and attr rmsd <= 3.817462 ) (( attr rmsd >= 0.2972631 and attr rmsd <= 0.3772631 ) and bondedto ( attr rmsd >= 16.92300 and attr rmsd <= 18.52300 )) 3.0 3.0 0.5999999 peak 377 ppm1 3.757462 ppm2 0.3372631 volume 10900000 weight 1.0 REMARK dnoe: 3.176012 position 0.7115049 2.655589 ASSI { 378 } ( attr rmsd >= 2.595589 and attr rmsd <= 2.715589 ) (( attr rmsd >= 0.6715049 and attr rmsd <= 0.7515049 ) and bondedto ( attr rmsd >= 16.87465 and attr rmsd <= 18.47465 )) 3.6 3.6 1.4 peak 378 ppm1 2.655589 ppm2 0.7115049 volume 7400000 weight 1.0 REMARK dnoe: 3.354539 position 0.7615912 2.755374 ASSI { 379 } ( attr rmsd >= 2.695374 and attr rmsd <= 2.815374 ) (( attr rmsd >= 0.7215912 and attr rmsd <= 0.8015912 ) and bondedto ( attr rmsd >= 16.93021 and attr rmsd <= 18.53021 )) 3.6 3.6 1.4 peak 379 ppm1 2.755374 ppm2 0.7615912 volume 5330000 weight 1.0 REMARK dnoe: 3.228248 position 0.5940967 2.853505 ASSI { 380 } ( attr rmsd >= 2.793505 and attr rmsd <= 2.913505 ) (( attr rmsd >= 0.5540967 and attr rmsd <= 0.6340967 ) and bondedto ( attr rmsd >= 16.72678 and attr rmsd <= 18.32678 )) 3.6 3.6 1.4 peak 380 ppm1 2.853505 ppm2 0.5940967 volume 6710000 weight 1.0 REMARK dnoe: 3.031263 position 0.5958319 2.665169 ASSI { 381 } ( attr rmsd >= 2.605169 and attr rmsd <= 2.725169 ) (( attr rmsd >= 0.5558318 and attr rmsd <= 0.6358319 ) and bondedto ( attr rmsd >= 16.72001 and attr rmsd <= 18.32001 )) 3.6 3.6 1.4 peak 381 ppm1 2.665169 ppm2 0.5958319 volume 9790000 weight 1.0 REMARK dnoe: 3.115209 position 0.5958319 2.510883 ASSI { 382 } ( attr rmsd >= 2.450883 and attr rmsd <= 2.570883 ) (( attr rmsd >= 0.5558318 and attr rmsd <= 0.6358319 ) and bondedto ( attr rmsd >= 16.77469 and attr rmsd <= 18.37469 )) 3.6 3.6 1.4 peak 382 ppm1 2.510883 ppm2 0.5958319 volume 0.831e+07 weight 1.0 REMARK dnoe: 2.849088 position 0.763303 2.192407 ASSI { 383 } ( attr rmsd >= 2.132407 and attr rmsd <= 2.252407 ) (( attr rmsd >= 0.723303 and attr rmsd <= 0.803303 ) and bondedto ( attr rmsd >= 16.86262 and attr rmsd <= 18.46262 )) 3.0 3.0 0.5999999 peak 383 ppm1 2.192407 ppm2 0.763303 volume 14200000 weight 1.0 REMARK dnoe: 2.125792 position 0.7615912 1.721192 ASSI { 384 } ( attr rmsd >= 1.661192 and attr rmsd <= 1.781192 ) (( attr rmsd >= 0.7215912 and attr rmsd <= 0.8015912 ) and bondedto ( attr rmsd >= 16.91183 and attr rmsd <= 18.51183 )) 2.5 2.5 0.2 peak 384 ppm1 1.721192 ppm2 0.7615912 volume 82300000 weight 1.0 REMARK dnoe: 2.341372 position 0.7615912 1.27264 ASSI { 385 } ( attr rmsd >= 1.21264 and attr rmsd <= 1.33264 ) (( attr rmsd >= 0.7215912 and attr rmsd <= 0.8015912 ) and bondedto ( attr rmsd >= 16.88734 and attr rmsd <= 18.48734 )) 2.5 2.5 0.2 peak 385 ppm1 1.27264 ppm2 0.7615912 volume 46100000 weight 1.0 REMARK dnoe: 2.386604 position 0.701164 1.928969 ASSI { 386 } ( attr rmsd >= 1.868969 and attr rmsd <= 1.988969 ) (( attr rmsd >= 0.661164 and attr rmsd <= 0.741164 ) and bondedto ( attr rmsd >= 16.93240 and attr rmsd <= 18.53240 )) 2.5 2.5 0.2 peak 386 ppm1 1.928969 ppm2 0.701164 volume 41100000 weight 1.0 REMARK dnoe: 2.308359 position 0.701164 1.642351 ASSI { 387 } ( attr rmsd >= 1.582351 and attr rmsd <= 1.702351 ) (( attr rmsd >= 0.661164 and attr rmsd <= 0.741164 ) and bondedto ( attr rmsd >= 16.89784 and attr rmsd <= 18.49784 )) 2.5 2.5 0.2 peak 387 ppm1 1.642351 ppm2 0.701164 volume 50199996 weight 1.0 REMARK dnoe: 2.344775 position 0.7097933 1.382737 ASSI { 388 } ( attr rmsd >= 1.322737 and attr rmsd <= 1.442737 ) (( attr rmsd >= 0.6697933 and attr rmsd <= 0.7497934 ) and bondedto ( attr rmsd >= 16.90353 and attr rmsd <= 18.50353 )) 2.5 2.5 0.2 peak 388 ppm1 1.382737 ppm2 0.7097933 volume 45700000 weight 1.0 REMARK dnoe: 3.99081 position 0.5950584 2.108154 ASSI { 389 } ( attr rmsd >= 2.048154 and attr rmsd <= 2.168154 ) (( attr rmsd >= 0.5550584 and attr rmsd <= 0.6350584 ) and bondedto ( attr rmsd >= 16.78169 and attr rmsd <= 18.38169 )) 4.2 4.2 1.8 peak 389 ppm1 2.108154 ppm2 0.5950584 volume 0.188e+07 weight 1.0 REMARK dnoe: 3.196495 position 0.5958319 1.975908 ASSI { 390 } ( attr rmsd >= 1.915908 and attr rmsd <= 2.035908 ) (( attr rmsd >= 0.5558318 and attr rmsd <= 0.6358319 ) and bondedto ( attr rmsd >= 16.81582 and attr rmsd <= 18.41582 )) 3.6 3.6 1.4 peak 390 ppm1 1.975908 ppm2 0.5958319 volume 7120000 weight 1.0 REMARK dnoe: 2.356966 position 0.5958319 1.67174 ASSI { 391 } ( attr rmsd >= 1.61174 and attr rmsd <= 1.73174 ) (( attr rmsd >= 0.5558318 and attr rmsd <= 0.6358319 ) and bondedto ( attr rmsd >= 16.73597 and attr rmsd <= 18.33597 )) 2.5 2.5 0.2 peak 391 ppm1 1.67174 ppm2 0.5958319 volume 44300000 weight 1.0 REMARK dnoe: 2.599749 position 0.5975437 1.416658 ASSI { 392 } ( attr rmsd >= 1.356658 and attr rmsd <= 1.476658 ) (( attr rmsd >= 0.5575437 and attr rmsd <= 0.6375437 ) and bondedto ( attr rmsd >= 16.76002 and attr rmsd <= 18.36002 )) 3.0 3.0 0.5999999 peak 392 ppm1 1.416658 ppm2 0.5975437 volume 24600000 weight 1.0 REMARK dnoe: 2.964042 position 0.5958319 1.246561 ASSI { 394 } ( attr rmsd >= 1.564822 and attr rmsd <= 1.684822 ) (( attr rmsd >= 0.2968173 and attr rmsd <= 0.3768173 ) and bondedto ( attr rmsd >= 16.82281 and attr rmsd <= 18.42281 )) 3.0 3.0 0.5999999 peak 394 ppm1 1.624822 ppm2 0.3368173 volume 22800000 weight 1.0 REMARK dnoe: 3.024097 position 0.3368173 1.264434 ASSI { 395 } ( attr rmsd >= 1.204434 and attr rmsd <= 1.324434 ) (( attr rmsd >= 0.2968173 and attr rmsd <= 0.3768173 ) and bondedto ( attr rmsd >= 16.77513 and attr rmsd <= 18.37513 )) 3.6 3.6 1.4 peak 395 ppm1 1.264434 ppm2 0.3368173 volume 9930000 weight 1.0 REMARK dnoe: 2.640661 position 0.1727929 1.194036 ASSI { 396 } ( attr rmsd >= 1.134036 and attr rmsd <= 1.254036 ) (( attr rmsd >= 0.1327929 and attr rmsd <= 0.2127929 ) and bondedto ( attr rmsd >= 16.95515 and attr rmsd <= 18.55515 )) 3.0 3.0 0.5999999 peak 396 ppm1 1.194036 ppm2 0.1727929 volume 22400000 weight 1.0 REMARK dnoe: 2.895048 position 0.1704478 1.593844 ASSI { 398 } ( attr rmsd >= 1.704328 and attr rmsd <= 1.824328 ) (( attr rmsd >= 0.1327929 and attr rmsd <= 0.2127929 ) and bondedto ( attr rmsd >= 16.91709 and attr rmsd <= 18.51709 )) 3.0 3.0 0.5999999 peak 398 ppm1 1.764328 ppm2 0.1727929 volume 11000000 weight 1.0 REMARK dnoe: 2.137643 position 0.7097933 1.749613 ASSI { 399 } ( attr rmsd >= 1.689613 and attr rmsd <= 1.809613 ) (( attr rmsd >= 0.6697933 and attr rmsd <= 0.7497934 ) and bondedto ( attr rmsd >= 16.93612 and attr rmsd <= 18.53612 )) 2.5 2.5 0.2 peak 399 ppm1 1.749613 ppm2 0.7097933 volume 79600000 weight 1.0 REMARK dnoe: 2.20937 position 0.7035789 1.034895 ASSI { 400 } ( attr rmsd >= 0.9748949 and attr rmsd <= 1.094895 ) (( attr rmsd >= 0.6635789 and attr rmsd <= 0.7435789 ) and bondedto ( attr rmsd >= 16.81231 and attr rmsd <= 18.41231 )) 2.5 2.5 0.2 peak 400 ppm1 1.034895 ppm2 0.7035789 volume 65300000 weight 1.0 REMARK dnoe: 2.500118 position 0.5938625 0.9652705 ASSI { 401 } ( attr rmsd >= 0.9052705 and attr rmsd <= 1.02527 ) (( attr rmsd >= 0.5538625 and attr rmsd <= 0.6338625 ) and bondedto ( attr rmsd >= 16.73444 and attr rmsd <= 18.33444 )) 3.0 3.0 0.5999999 peak 401 ppm1 0.9652705 ppm2 0.5938625 volume 31099998 weight 1.0 REMARK dnoe: 2.368695 position 0.5955744 0.2754507 ASSI { 402 } ( attr rmsd >= 0.2154507 and attr rmsd <= 0.3354507 ) (( attr rmsd >= 0.5555744 and attr rmsd <= 0.6355744 ) and bondedto ( attr rmsd >= 16.73510 and attr rmsd <= 18.33510 )) 2.5 2.5 0.2 peak 402 ppm1 0.2754507 ppm2 0.5955744 volume 43000000 weight 1.0 REMARK dnoe: 2.855832 position 0.3350115 0.9731762 ASSI { 404 } ( attr rmsd >= 0.9131762 and attr rmsd <= 1.033176 ) (( attr rmsd >= 0.2950115 and attr rmsd <= 0.3750115 ) and bondedto ( attr rmsd >= 16.77906 and attr rmsd <= 18.37906 )) 3.0 3.0 0.5999999 peak 404 ppm1 0.9731762 ppm2 0.3350115 volume 14000000 weight 1.0 REMARK dnoe: 2.458447 position 0.3367233 0.6630783 ASSI { 405 } ( attr rmsd >= 0.6030783 and attr rmsd <= 0.7230783 ) (( attr rmsd >= 0.2967233 and attr rmsd <= 0.3767233 ) and bondedto ( attr rmsd >= 16.77382 and attr rmsd <= 18.37382 )) 2.5 2.5 0.2 peak 405 ppm1 0.6630783 ppm2 0.3367233 volume 34400000 weight 1.0 REMARK dnoe: 2.489558 position 0.1738715 1.047247 ASSI { 406 } ( attr rmsd >= 0.987247 and attr rmsd <= 1.107247 ) (( attr rmsd >= 0.1338715 and attr rmsd <= 0.2138715 ) and bondedto ( attr rmsd >= 16.95492 and attr rmsd <= 18.55492 )) 2.5 2.5 0.2 peak 406 ppm1 1.047247 ppm2 0.1738715 volume 31900000 weight 1.0 REMARK dnoe: 3.170325 position 0.1755834 0.8641319 ASSI { 407 } ( attr rmsd >= 0.8041319 and attr rmsd <= 0.9241319 ) (( attr rmsd >= 0.1355834 and attr rmsd <= 0.2155834 ) and bondedto ( attr rmsd >= 16.90178 and attr rmsd <= 18.50178 )) 3.6 3.6 1.4 peak 407 ppm1 0.8641319 ppm2 0.1755834 volume 7480001 weight 1.0 REMARK dnoe: 2.58762 position 0.1653128 -0.1897063 ASSI { 408 } ( attr rmsd >= -0.2497063 and attr rmsd <= -0.1297063 ) (( attr rmsd >= 0.1253128 and attr rmsd <= 0.2053128 ) and bondedto ( attr rmsd >= 16.95492 and attr rmsd <= 18.55492 )) 3.0 3.0 0.5999999 peak 408 ppm1 -0.1897063 ppm2 0.1653128 volume 25300000 weight 1.0 REMARK dnoe: 2.367779 position 0.1721597 0.416676 ASSI { 410 } ( attr rmsd >= -0.0424018 and attr rmsd <= 0.0775982 ) (( attr rmsd >= 0.1309638 and attr rmsd <= 0.2109638 ) and bondedto ( attr rmsd >= 16.95492 and attr rmsd <= 18.55492 )) 2.5 2.5 0.2 peak 410 ppm1 0.0175982 ppm2 0.1709638 volume 128000008 weight 1.0 REMARK dnoe: 2.26735 position 0.7670083 1.064326 ASSI { 411 } ( attr rmsd >= 1.004326 and attr rmsd <= 1.124326 ) (( attr rmsd >= 0.7270083 and attr rmsd <= 0.8070083 ) and bondedto ( attr rmsd >= 16.93655 and attr rmsd <= 18.53655 )) 2.5 2.5 0.2 peak 411 ppm1 1.064326 ppm2 0.7670083 volume 55900000 weight 1.0 REMARK dnoe: 3.31144 position 1.275753 6.678868 ASSI { 412 } ( attr rmsd >= 6.618868 and attr rmsd <= 6.738868 ) (( attr rmsd >= 1.235753 and attr rmsd <= 1.315753 ) and bondedto ( attr rmsd >= 44.74325 and attr rmsd <= 46.34325 )) 3.6 3.6 1.4 peak 412 ppm1 6.678868 ppm2 1.275753 volume 5760000 weight 1.0 REMARK dnoe: 3.231467 position 2.031882 6.699965 ASSI { 413 } ( attr rmsd >= 6.639965 and attr rmsd <= 6.759965 ) (( attr rmsd >= 1.991882 and attr rmsd <= 2.071882 ) and bondedto ( attr rmsd >= 44.74128 and attr rmsd <= 46.34128 )) 3.6 3.6 1.4 peak 413 ppm1 6.699965 ppm2 2.031882 volume 6670000 weight 1.0 REMARK dnoe: 2.184966 position 4.039401 3.671446 ASSI { 414 } ( attr rmsd >= 3.611446 and attr rmsd <= 3.731446 ) (( attr rmsd >= 3.999401 and attr rmsd <= 4.079401 ) and bondedto ( attr rmsd >= 43.56138 and attr rmsd <= 45.16138 )) 2.5 2.5 0.2 peak 414 ppm1 3.671446 ppm2 4.039401 volume 69800000 weight 1.0 REMARK dnoe: 2.207683 position 3.68849 4.034219 ASSI { 415 } ( attr rmsd >= 3.974219 and attr rmsd <= 4.094219 ) (( attr rmsd >= 3.64849 and attr rmsd <= 3.72849 ) and bondedto ( attr rmsd >= 43.60688 and attr rmsd <= 45.20688 )) 2.5 2.5 0.2 peak 415 ppm1 4.034219 ppm2 3.68849 volume 65600000 weight 1.0 REMARK dnoe: 3.281734 position 4.040926 8.073524 ASSI { 416 } ( attr rmsd >= 8.013524 and attr rmsd <= 8.133525 ) (( attr rmsd >= 4.000926 and attr rmsd <= 4.080926 ) and bondedto ( attr rmsd >= 43.59419 and attr rmsd <= 45.19419 )) 3.6 3.6 1.4 peak 416 ppm1 8.073524 ppm2 4.040926 volume 6080000 weight 1.0 REMARK dnoe: 3.170325 position 3.684082 8.073095 ASSI { 417 } ( attr rmsd >= 8.013095 and attr rmsd <= 8.133096 ) (( attr rmsd >= 3.644082 and attr rmsd <= 3.724082 ) and bondedto ( attr rmsd >= 43.61191 and attr rmsd <= 45.21191 )) 3.6 3.6 1.4 peak 417 ppm1 8.073095 ppm2 3.684082 volume 7480001 weight 1.0 REMARK dnoe: 3.166106 position 3.673413 7.878938 ASSI { 418 } ( attr rmsd >= 7.818938 and attr rmsd <= 7.938938 ) (( attr rmsd >= 3.633413 and attr rmsd <= 3.713413 ) and bondedto ( attr rmsd >= 43.60841 and attr rmsd <= 45.20841 )) 3.6 3.6 1.4 peak 418 ppm1 7.878938 ppm2 3.673413 volume 7540000 weight 1.0 REMARK dnoe: 3.24126 position 4.041769 7.878615 ASSI { 419 } ( attr rmsd >= 7.818615 and attr rmsd <= 7.938615 ) (( attr rmsd >= 4.001769 and attr rmsd <= 4.081769 ) and bondedto ( attr rmsd >= 43.61256 and attr rmsd <= 45.21256 )) 3.6 3.6 1.4 peak 419 ppm1 7.878615 ppm2 4.041769 volume 0.655e+07 weight 1.0 REMARK dnoe: 3.301954 position 4.043012 1.630794 ASSI { 420 } ( attr rmsd >= 1.570794 and attr rmsd <= 1.690794 ) (( attr rmsd >= 4.003012 and attr rmsd <= 4.083012 ) and bondedto ( attr rmsd >= 43.63422 and attr rmsd <= 45.23422 )) 3.6 3.6 1.4 peak 420 ppm1 1.630794 ppm2 4.043012 volume 5860001 weight 1.0 REMARK dnoe: 3.419572 position 3.676367 1.630794 ASSI { 421 } ( attr rmsd >= 1.570794 and attr rmsd <= 1.690794 ) (( attr rmsd >= 3.636367 and attr rmsd <= 3.716367 ) and bondedto ( attr rmsd >= 43.63859 and attr rmsd <= 45.23859 )) 3.6 3.6 1.4 peak 421 ppm1 1.630794 ppm2 3.676367 volume 4750000 weight 1.0 REMARK dnoe: 3.310483 position 3.691445 0.7722085 ASSI { 422 } ( attr rmsd >= 0.7122085 and attr rmsd <= 0.8322085 ) (( attr rmsd >= 3.651445 and attr rmsd <= 3.731445 ) and bondedto ( attr rmsd >= 43.59660 and attr rmsd <= 45.19660 )) 3.6 3.6 1.4 peak 422 ppm1 0.7722085 ppm2 3.691445 volume 5770000 weight 1.0 REMARK dnoe: 3.549142 position 4.030467 0.7304468 ASSI { 423 } ( attr rmsd >= 0.6704468 and attr rmsd <= 0.7904468 ) (( attr rmsd >= 3.990467 and attr rmsd <= 4.070467 ) and bondedto ( attr rmsd >= 43.60272 and attr rmsd <= 45.20272 )) 3.6 3.6 1.4 peak 423 ppm1 0.7304468 ppm2 4.030467 volume 3800000 weight 1.0 REMARK dnoe: 2.484393 position 5.873095 9.211424 ASSI { 424 } ( attr rmsd >= 9.151423 and attr rmsd <= 9.271424 ) (( attr rmsd >= 5.833095 and attr rmsd <= 5.913095 ) and bondedto ( attr rmsd >= 42.94889 and attr rmsd <= 44.54889 )) 2.5 2.5 0.2 peak 424 ppm1 9.211424 ppm2 5.873095 volume 32300002 weight 1.0 REMARK dnoe: 2.500118 position 3.012017 9.221004 ASSI { 425 } ( attr rmsd >= 9.161003 and attr rmsd <= 9.281004 ) (( attr rmsd >= 2.972017 and attr rmsd <= 3.052017 ) and bondedto ( attr rmsd >= 42.87934 and attr rmsd <= 44.47934 )) 3.0 3.0 0.5999999 peak 425 ppm1 9.221004 ppm2 3.012017 volume 31099998 weight 1.0 REMARK dnoe: 2.453715 position 3.011688 5.872421 ASSI { 427 } ( attr rmsd >= 5.812421 and attr rmsd <= 5.932421 ) (( attr rmsd >= 2.971688 and attr rmsd <= 3.051688 ) and bondedto ( attr rmsd >= 42.87934 and attr rmsd <= 44.47934 )) 2.5 2.5 0.2 peak 427 ppm1 5.872421 ppm2 3.011688 volume 34800000 weight 1.0 REMARK dnoe: 2.910286 position 5.873869 6.602284 ASSI { 428 } ( attr rmsd >= 6.542284 and attr rmsd <= 6.662284 ) (( attr rmsd >= 5.833869 and attr rmsd <= 5.913869 ) and bondedto ( attr rmsd >= 42.83383 and attr rmsd <= 44.43383 )) 3.0 3.0 0.5999999 peak 428 ppm1 6.602284 ppm2 5.873869 volume 12500000 weight 1.0 REMARK dnoe: 2.942544 position 3.015323 6.606709 ASSI { 429 } ( attr rmsd >= 6.546709 and attr rmsd <= 6.666709 ) (( attr rmsd >= 2.975323 and attr rmsd <= 3.055323 ) and bondedto ( attr rmsd >= 42.92483 and attr rmsd <= 44.52483 )) 3.0 3.0 0.5999999 peak 429 ppm1 6.606709 ppm2 3.015323 volume 11700000 weight 1.0 REMARK dnoe: 2.721325 position 3.015323 6.75932 ASSI { 430 } ( attr rmsd >= 6.69932 and attr rmsd <= 6.81932 ) (( attr rmsd >= 2.975323 and attr rmsd <= 3.055323 ) and bondedto ( attr rmsd >= 42.92483 and attr rmsd <= 44.52483 )) 3.0 3.0 0.5999999 peak 430 ppm1 6.75932 ppm2 3.015323 volume 18700000 weight 1.0 REMARK dnoe: 2.702391 position 5.877714 6.772596 ASSI { 431 } ( attr rmsd >= 6.712596 and attr rmsd <= 6.832596 ) (( attr rmsd >= 5.837714 and attr rmsd <= 5.917714 ) and bondedto ( attr rmsd >= 42.90208 and attr rmsd <= 44.50208 )) 3.0 3.0 0.5999999 peak 431 ppm1 6.772596 ppm2 5.877714 volume 19500000 weight 1.0 REMARK dnoe: 2.910286 position 5.877714 6.905293 ASSI { 432 } ( attr rmsd >= 6.845293 and attr rmsd <= 6.965293 ) (( attr rmsd >= 5.837714 and attr rmsd <= 5.917714 ) and bondedto ( attr rmsd >= 42.85659 and attr rmsd <= 44.45659 )) 3.0 3.0 0.5999999 peak 432 ppm1 6.905293 ppm2 5.877714 volume 12500000 weight 1.0 REMARK dnoe: 2.709383 position 3.015323 6.878762 ASSI { 433 } ( attr rmsd >= 6.818762 and attr rmsd <= 6.938762 ) (( attr rmsd >= 2.975323 and attr rmsd <= 3.055323 ) and bondedto ( attr rmsd >= 42.85659 and attr rmsd <= 44.45659 )) 3.0 3.0 0.5999999 peak 433 ppm1 6.878762 ppm2 3.015323 volume 19200000 weight 1.0 REMARK dnoe: 2.723758 position 5.873798 3.003452 ASSI { 434 } ( attr rmsd >= 2.943452 and attr rmsd <= 3.063452 ) (( attr rmsd >= 5.833798 and attr rmsd <= 5.913798 ) and bondedto ( attr rmsd >= 42.95327 and attr rmsd <= 44.55327 )) 3.0 3.0 0.5999999 peak 434 ppm1 3.003452 ppm2 5.873798 volume 18600000 weight 1.0 REMARK dnoe: 3.1266 position 3.203547 0.7319081 ASSI { 435 } ( attr rmsd >= 0.6719081 and attr rmsd <= 0.7919081 ) (( attr rmsd >= 3.163547 and attr rmsd <= 3.243547 ) and bondedto ( attr rmsd >= 42.71375 and attr rmsd <= 44.31375 )) 3.6 3.6 1.4 peak 435 ppm1 0.7319081 ppm2 3.203547 volume 8130000 weight 1.0 REMARK dnoe: 2.759514 position 2.659652 0.6495876 ASSI { 436 } ( attr rmsd >= 0.5895876 and attr rmsd <= 0.7095876 ) (( attr rmsd >= 2.619652 and attr rmsd <= 2.699652 ) and bondedto ( attr rmsd >= 42.67481 and attr rmsd <= 44.27481 )) 3.0 3.0 0.5999999 peak 436 ppm1 0.6495876 ppm2 2.659652 volume 17200000 weight 1.0 REMARK dnoe: 2.553459 position 2.477221 0.6672893 ASSI { 437 } ( attr rmsd >= 0.6072893 and attr rmsd <= 0.7272893 ) (( attr rmsd >= 2.437221 and attr rmsd <= 2.517221 ) and bondedto ( attr rmsd >= 42.65206 and attr rmsd <= 44.25206 )) 3.0 3.0 0.5999999 peak 437 ppm1 0.6672893 ppm2 2.477221 volume 27399998 weight 1.0 REMARK dnoe: 2.392461 position 3.201623 1.501019 ASSI { 439 } ( attr rmsd >= 1.441019 and attr rmsd <= 1.561019 ) (( attr rmsd >= 3.161623 and attr rmsd <= 3.241623 ) and bondedto ( attr rmsd >= 42.68028 and attr rmsd <= 44.28028 )) 2.5 2.5 0.2 peak 439 ppm1 1.501019 ppm2 3.201623 volume 40500000 weight 1.0 REMARK dnoe: 2.121517 position 3.197426 1.649914 ASSI { 440 } ( attr rmsd >= 1.589914 and attr rmsd <= 1.709914 ) (( attr rmsd >= 3.157426 and attr rmsd <= 3.237426 ) and bondedto ( attr rmsd >= 42.69559 and attr rmsd <= 44.29559 )) 2.5 2.5 0.2 peak 440 ppm1 1.649914 ppm2 3.197426 volume 83300000 weight 1.0 REMARK dnoe: 2.364136 position 3.204766 1.769184 ASSI { 441 } ( attr rmsd >= 1.709184 and attr rmsd <= 1.829184 ) (( attr rmsd >= 3.164766 and attr rmsd <= 3.244766 ) and bondedto ( attr rmsd >= 42.62931 and attr rmsd <= 44.22931 )) 2.5 2.5 0.2 peak 441 ppm1 1.769184 ppm2 3.204766 volume 43500000 weight 1.0 REMARK dnoe: 2.632883 position 3.202397 2.035565 ASSI { 442 } ( attr rmsd >= 1.975565 and attr rmsd <= 2.095565 ) (( attr rmsd >= 3.162397 and attr rmsd <= 3.242397 ) and bondedto ( attr rmsd >= 42.67831 and attr rmsd <= 44.27831 )) 3.0 3.0 0.5999999 peak 442 ppm1 2.035565 ppm2 3.202397 volume 22800000 weight 1.0 REMARK dnoe: 2.188112 position 3.154468 1.758657 ASSI { 443 } ( attr rmsd >= 1.698657 and attr rmsd <= 1.818657 ) (( attr rmsd >= 3.114468 and attr rmsd <= 3.194468 ) and bondedto ( attr rmsd >= 42.71068 and attr rmsd <= 44.31068 )) 2.5 2.5 0.2 peak 443 ppm1 1.758657 ppm2 3.154468 volume 69200000 weight 1.0 REMARK dnoe: 2.236433 position 3.105249 1.544521 ASSI { 444 } ( attr rmsd >= 1.484521 and attr rmsd <= 1.604521 ) (( attr rmsd >= 3.065249 and attr rmsd <= 3.145249 ) and bondedto ( attr rmsd >= 42.68487 and attr rmsd <= 44.28487 )) 2.5 2.5 0.2 peak 444 ppm1 1.544521 ppm2 3.105249 volume 60700000 weight 1.0 REMARK dnoe: 2.693261 position 3.111533 1.795736 ASSI { 445 } ( attr rmsd >= 1.735736 and attr rmsd <= 1.855736 ) (( attr rmsd >= 3.071533 and attr rmsd <= 3.151533 ) and bondedto ( attr rmsd >= 42.67481 and attr rmsd <= 44.27481 )) 3.0 3.0 0.5999999 peak 445 ppm1 1.795736 ppm2 3.111533 volume 19900000 weight 1.0 REMARK dnoe: 2.473039 position 2.652781 1.406303 ASSI { 446 } ( attr rmsd >= 1.346303 and attr rmsd <= 1.466303 ) (( attr rmsd >= 2.612781 and attr rmsd <= 2.692781 ) and bondedto ( attr rmsd >= 42.65206 and attr rmsd <= 44.25206 )) 2.5 2.5 0.2 peak 446 ppm1 1.406303 ppm2 2.652781 volume 33199998 weight 1.0 REMARK dnoe: 2.792977 position 2.655854 1.747056 ASSI { 447 } ( attr rmsd >= 1.687056 and attr rmsd <= 1.807056 ) (( attr rmsd >= 2.615854 and attr rmsd <= 2.695854 ) and bondedto ( attr rmsd >= 42.65206 and attr rmsd <= 44.25206 )) 3.0 3.0 0.5999999 peak 447 ppm1 1.747056 ppm2 2.655854 volume 16000000 weight 1.0 REMARK dnoe: 3.137631 position 2.664225 1.890881 ASSI { 448 } ( attr rmsd >= 1.830881 and attr rmsd <= 1.950881 ) (( attr rmsd >= 2.624225 and attr rmsd <= 2.704225 ) and bondedto ( attr rmsd >= 42.69756 and attr rmsd <= 44.29756 )) 3.6 3.6 1.4 peak 448 ppm1 1.890881 ppm2 2.664225 volume 7960000 weight 1.0 REMARK dnoe: 3.152322 position 2.47776 1.910795 ASSI { 449 } ( attr rmsd >= 1.850795 and attr rmsd <= 1.970795 ) (( attr rmsd >= 2.43776 and attr rmsd <= 2.51776 ) and bondedto ( attr rmsd >= 42.65206 and attr rmsd <= 44.25206 )) 3.6 3.6 1.4 peak 449 ppm1 1.910795 ppm2 2.47776 volume 7740000 weight 1.0 REMARK dnoe: 2.839178 position 2.478815 1.740418 ASSI { 450 } ( attr rmsd >= 1.680418 and attr rmsd <= 1.800418 ) (( attr rmsd >= 2.438815 and attr rmsd <= 2.518815 ) and bondedto ( attr rmsd >= 42.67481 and attr rmsd <= 44.27481 )) 3.0 3.0 0.5999999 peak 450 ppm1 1.740418 ppm2 2.478815 volume 14500000 weight 1.0 REMARK dnoe: 2.47804 position 2.477221 1.399665 ASSI { 451 } ( attr rmsd >= 1.339665 and attr rmsd <= 1.459665 ) (( attr rmsd >= 2.437221 and attr rmsd <= 2.517221 ) and bondedto ( attr rmsd >= 42.62931 and attr rmsd <= 44.22931 )) 2.5 2.5 0.2 peak 451 ppm1 1.399665 ppm2 2.477221 volume 32800000 weight 1.0 REMARK dnoe: 2.062028 position 2.656229 2.46925 ASSI { 452 } ( attr rmsd >= 2.40925 and attr rmsd <= 2.52925 ) (( attr rmsd >= 2.616229 and attr rmsd <= 2.696229 ) and bondedto ( attr rmsd >= 42.70653 and attr rmsd <= 44.30653 )) 2.5 2.5 0.2 peak 452 ppm1 2.46925 ppm2 2.656229 volume 98800000 weight 1.0 REMARK dnoe: 2.016389 position 2.477221 2.641067 ASSI { 453 } ( attr rmsd >= 2.581067 and attr rmsd <= 2.701067 ) (( attr rmsd >= 2.437221 and attr rmsd <= 2.517221 ) and bondedto ( attr rmsd >= 42.69625 and attr rmsd <= 44.29625 )) 2.5 2.5 0.2 peak 453 ppm1 2.641067 ppm2 2.477221 volume 113000000 weight 1.0 REMARK dnoe: 2.19938 position 3.153437 1.628646 ASSI { 458 } ( attr rmsd >= 1.568646 and attr rmsd <= 1.688646 ) (( attr rmsd >= 3.113437 and attr rmsd <= 3.193437 ) and bondedto ( attr rmsd >= 42.71418 and attr rmsd <= 44.31418 )) 2.5 2.5 0.2 peak 458 ppm1 1.628646 ppm2 3.153437 volume 67100000 weight 1.0 REMARK dnoe: 2.25868 position 3.110689 1.659387 ASSI { 459 } ( attr rmsd >= 1.599387 and attr rmsd <= 1.719387 ) (( attr rmsd >= 3.070689 and attr rmsd <= 3.150689 ) and bondedto ( attr rmsd >= 42.71418 and attr rmsd <= 44.31418 )) 2.5 2.5 0.2 peak 459 ppm1 1.659387 ppm2 3.110689 volume 57200004 weight 1.0 REMARK dnoe: 3.447976 position 1.918694 0.2782869 ASSI { 460 } ( attr rmsd >= 0.2182869 and attr rmsd <= 0.3382869 ) (( attr rmsd >= 1.878694 and attr rmsd <= 1.958694 ) and bondedto ( attr rmsd >= 42.31104 and attr rmsd <= 43.91104 )) 3.6 3.6 1.4 peak 460 ppm1 0.2782869 ppm2 1.918694 volume 4520000 weight 1.0 REMARK dnoe: 3.421978 position 0.7818277 0.2782869 ASSI { 461 } ( attr rmsd >= 0.2182869 and attr rmsd <= 0.3382869 ) (( attr rmsd >= 0.7418277 and attr rmsd <= 0.8218277 ) and bondedto ( attr rmsd >= 42.31104 and attr rmsd <= 43.91104 )) 3.6 3.6 1.4 peak 461 ppm1 0.2782869 ppm2 0.7818277 volume 4730000 weight 1.0 REMARK dnoe: 2.444438 position 1.913465 0.7689004 ASSI { 462 } ( attr rmsd >= 0.7089004 and attr rmsd <= 0.8289004 ) (( attr rmsd >= 1.873465 and attr rmsd <= 1.953465 ) and bondedto ( attr rmsd >= 42.28916 and attr rmsd <= 43.88916 )) 2.5 2.5 0.2 peak 462 ppm1 0.7689004 ppm2 1.913465 volume 35600000 weight 1.0 REMARK dnoe: 2.762197 position 0.7844539 1.908389 ASSI { 463 } ( attr rmsd >= 1.848389 and attr rmsd <= 1.968389 ) (( attr rmsd >= 0.7444539 and attr rmsd <= 0.8244539 ) and bondedto ( attr rmsd >= 42.28523 and attr rmsd <= 43.88523 )) 3.0 3.0 0.5999999 peak 463 ppm1 1.908389 ppm2 0.7844539 volume 17100000 weight 1.0 REMARK dnoe: 3.316256 position 1.918694 1.246303 ASSI { 464 } ( attr rmsd >= 1.186303 and attr rmsd <= 1.306303 ) (( attr rmsd >= 1.878694 and attr rmsd <= 1.958694 ) and bondedto ( attr rmsd >= 42.28829 and attr rmsd <= 43.88829 )) 3.6 3.6 1.4 peak 464 ppm1 1.246303 ppm2 1.918694 volume 5710000 weight 1.0 REMARK dnoe: 3.276367 position 1.916044 1.39524 ASSI { 465 } ( attr rmsd >= 1.33524 and attr rmsd <= 1.45524 ) (( attr rmsd >= 1.876044 and attr rmsd <= 1.956044 ) and bondedto ( attr rmsd >= 42.27582 and attr rmsd <= 43.87582 )) 3.6 3.6 1.4 peak 465 ppm1 1.39524 ppm2 1.916044 volume 6140000 weight 1.0 REMARK dnoe: 3.505905 position 0.7712526 1.221942 ASSI { 466 } ( attr rmsd >= 1.161942 and attr rmsd <= 1.281942 ) (( attr rmsd >= 0.7312526 and attr rmsd <= 0.8112526 ) and bondedto ( attr rmsd >= 42.22004 and attr rmsd <= 43.82004 )) 3.6 3.6 1.4 peak 466 ppm1 1.221942 ppm2 0.7712526 volume 4090000 weight 1.0 REMARK dnoe: 3.354539 position 0.7818277 1.396937 ASSI { 467 } ( attr rmsd >= 1.336937 and attr rmsd <= 1.456937 ) (( attr rmsd >= 0.7418277 and attr rmsd <= 0.8218277 ) and bondedto ( attr rmsd >= 42.31104 and attr rmsd <= 43.91104 )) 3.6 3.6 1.4 peak 467 ppm1 1.396937 ppm2 0.7818277 volume 5330000 weight 1.0 REMARK dnoe: 3.681607 position 0.7686026 2.192192 ASSI { 468 } ( attr rmsd >= 2.132192 and attr rmsd <= 2.252192 ) (( attr rmsd >= 0.7286026 and attr rmsd <= 0.8086026 ) and bondedto ( attr rmsd >= 42.35654 and attr rmsd <= 43.95654 )) 4.2 4.2 1.8 peak 468 ppm1 2.192192 ppm2 0.7686026 volume 3050000 weight 1.0 REMARK dnoe: 3.479472 position 1.921344 2.207703 ASSI { 469 } ( attr rmsd >= 2.147703 and attr rmsd <= 2.267703 ) (( attr rmsd >= 1.881344 and attr rmsd <= 1.961344 ) and bondedto ( attr rmsd >= 42.37929 and attr rmsd <= 43.97929 )) 3.6 3.6 1.4 peak 469 ppm1 2.207703 ppm2 1.921344 volume 4280000 weight 1.0 REMARK dnoe: 2.410657 position 2.54351 0.7589755 ASSI { 470 } ( attr rmsd >= 0.6989755 and attr rmsd <= 0.8189755 ) (( attr rmsd >= 2.50351 and attr rmsd <= 2.58351 ) and bondedto ( attr rmsd >= 42.28829 and attr rmsd <= 43.88829 )) 2.5 2.5 0.2 peak 470 ppm1 0.7589755 ppm2 2.54351 volume 38700000 weight 1.0 REMARK dnoe: 3.475424 position 2.550709 3.823176 ASSI { 471 } ( attr rmsd >= 3.763176 and attr rmsd <= 3.883176 ) (( attr rmsd >= 2.510709 and attr rmsd <= 2.590709 ) and bondedto ( attr rmsd >= 42.22004 and attr rmsd <= 43.82004 )) 3.6 3.6 1.4 peak 471 ppm1 3.823176 ppm2 2.550709 volume 4310000 weight 1.0 REMARK dnoe: 3.593009 position 1.92927 4.079761 ASSI { 472 } ( attr rmsd >= 4.019761 and attr rmsd <= 4.139761 ) (( attr rmsd >= 1.88927 and attr rmsd <= 1.96927 ) and bondedto ( attr rmsd >= 42.30141 and attr rmsd <= 43.90141 )) 3.6 3.6 1.4 peak 472 ppm1 4.079761 ppm2 1.92927 volume 0.353e+07 weight 1.0 REMARK dnoe: 3.373801 position 0.7844539 4.09931 ASSI { 473 } ( attr rmsd >= 4.03931 and attr rmsd <= 4.15931 ) (( attr rmsd >= 0.7444539 and attr rmsd <= 0.8244539 ) and bondedto ( attr rmsd >= 42.25964 and attr rmsd <= 43.85964 )) 3.6 3.6 1.4 peak 473 ppm1 4.09931 ppm2 0.7844539 volume 5150000 weight 1.0 REMARK dnoe: 3.330004 position 3.205657 5.133492 ASSI { 474 } ( attr rmsd >= 5.073492 and attr rmsd <= 5.193492 ) (( attr rmsd >= 3.165657 and attr rmsd <= 3.245657 ) and bondedto ( attr rmsd >= 42.56106 and attr rmsd <= 44.16106 )) 3.6 3.6 1.4 peak 474 ppm1 5.133492 ppm2 3.205657 volume 5570000 weight 1.0 REMARK dnoe: 3.622687 position 2.547942 4.928379 ASSI { 475 } ( attr rmsd >= 4.868379 and attr rmsd <= 4.988379 ) (( attr rmsd >= 2.507942 and attr rmsd <= 2.587942 ) and bondedto ( attr rmsd >= 42.22004 and attr rmsd <= 43.82004 )) 4.2 4.2 1.8 peak 475 ppm1 4.928379 ppm2 2.547942 volume 3360000 weight 1.0 REMARK dnoe: 3.708431 position 2.545292 5.183138 ASSI { 476 } ( attr rmsd >= 5.123138 and attr rmsd <= 5.243138 ) (( attr rmsd >= 2.505292 and attr rmsd <= 2.585292 ) and bondedto ( attr rmsd >= 42.17454 and attr rmsd <= 43.77454 )) 4.2 4.2 1.8 peak 476 ppm1 5.183138 ppm2 2.545292 volume 2920000 weight 1.0 REMARK dnoe: 2.627153 position 2.545292 5.99023 ASSI { 477 } ( attr rmsd >= 5.93023 and attr rmsd <= 6.05023 ) (( attr rmsd >= 2.505292 and attr rmsd <= 2.585292 ) and bondedto ( attr rmsd >= 42.28588 and attr rmsd <= 43.88588 )) 3.0 3.0 0.5999999 peak 477 ppm1 5.99023 ppm2 2.545292 volume 23100000 weight 1.0 REMARK dnoe: 3.470077 position 1.916044 6.442283 ASSI { 478 } ( attr rmsd >= 6.382283 and attr rmsd <= 6.502283 ) (( attr rmsd >= 1.876044 and attr rmsd <= 1.956044 ) and bondedto ( attr rmsd >= 42.24716 and attr rmsd <= 43.84716 )) 3.6 3.6 1.4 peak 478 ppm1 6.442283 ppm2 1.916044 volume 4350000 weight 1.0 REMARK dnoe: 3.498812 position 1.913395 6.576806 ASSI { 479 } ( attr rmsd >= 6.516806 and attr rmsd <= 6.636806 ) (( attr rmsd >= 1.873395 and attr rmsd <= 1.953395 ) and bondedto ( attr rmsd >= 42.22004 and attr rmsd <= 43.82004 )) 3.6 3.6 1.4 peak 479 ppm1 6.576806 ppm2 1.913395 volume 4140000 weight 1.0 REMARK dnoe: 3.577964 position 0.7844539 6.442283 ASSI { 480 } ( attr rmsd >= 6.382283 and attr rmsd <= 6.502283 ) (( attr rmsd >= 0.7444539 and attr rmsd <= 0.8244539 ) and bondedto ( attr rmsd >= 42.23907 and attr rmsd <= 43.83907 )) 3.6 3.6 1.4 peak 480 ppm1 6.442283 ppm2 0.7844539 volume 3620000 weight 1.0 REMARK dnoe: 3.619106 position 0.7818277 6.572381 ASSI { 481 } ( attr rmsd >= 6.512381 and attr rmsd <= 6.632381 ) (( attr rmsd >= 0.7418277 and attr rmsd <= 0.8218277 ) and bondedto ( attr rmsd >= 42.24279 and attr rmsd <= 43.84279 )) 4.2 4.2 1.8 peak 481 ppm1 6.572381 ppm2 0.7818277 volume 3380000 weight 1.0 REMARK dnoe: 2.711742 position 2.544003 8.579992 ASSI { 482 } ( attr rmsd >= 8.519992 and attr rmsd <= 8.639993 ) (( attr rmsd >= 2.504003 and attr rmsd <= 2.584003 ) and bondedto ( attr rmsd >= 42.24279 and attr rmsd <= 43.84279 )) 3.0 3.0 0.5999999 peak 482 ppm1 8.579992 ppm2 2.544003 volume 19100000 weight 1.0 REMARK dnoe: 2.898805 position 2.544659 9.481564 ASSI { 483 } ( attr rmsd >= 9.421563 and attr rmsd <= 9.541564 ) (( attr rmsd >= 2.504659 and attr rmsd <= 2.584659 ) and bondedto ( attr rmsd >= 42.22004 and attr rmsd <= 43.82004 )) 3.0 3.0 0.5999999 peak 483 ppm1 9.481564 ppm2 2.544659 volume 12800001 weight 1.0 REMARK dnoe: 2.429869 position 2.963572 1.095046 ASSI { 484 } ( attr rmsd >= 1.035046 and attr rmsd <= 1.155046 ) (( attr rmsd >= 2.923572 and attr rmsd <= 3.003572 ) and bondedto ( attr rmsd >= 41.76549 and attr rmsd <= 43.36549 )) 2.5 2.5 0.2 peak 484 ppm1 1.095046 ppm2 2.963572 volume 36900000 weight 1.0 REMARK dnoe: 2.04777 position 2.966666 1.500117 ASSI { 485 } ( attr rmsd >= 1.440117 and attr rmsd <= 1.560117 ) (( attr rmsd >= 2.926666 and attr rmsd <= 3.006666 ) and bondedto ( attr rmsd >= 41.69725 and attr rmsd <= 43.29725 )) 2.5 2.5 0.2 peak 485 ppm1 1.500117 ppm2 2.966666 volume 103000000 weight 1.0 REMARK dnoe: 2.266675 position 2.988381 1.65726 ASSI { 486 } ( attr rmsd >= 1.59726 and attr rmsd <= 1.71726 ) (( attr rmsd >= 2.948381 and attr rmsd <= 3.028381 ) and bondedto ( attr rmsd >= 41.62900 and attr rmsd <= 43.22900 )) 2.5 2.5 0.2 peak 486 ppm1 1.65726 ppm2 2.988381 volume 56000000 weight 1.0 REMARK dnoe: 2.558149 position 1.446202 0.6346574 ASSI { 487 } ( attr rmsd >= 0.5746574 and attr rmsd <= 0.6946574 ) (( attr rmsd >= 1.406202 and attr rmsd <= 1.486202 ) and bondedto ( attr rmsd >= 41.69725 and attr rmsd <= 43.29725 )) 3.0 3.0 0.5999999 peak 487 ppm1 0.6346574 ppm2 1.446202 volume 27100000 weight 1.0 REMARK dnoe: 2.400429 position 1.440011 0.7696741 ASSI { 488 } ( attr rmsd >= 0.7096741 and attr rmsd <= 0.8296741 ) (( attr rmsd >= 1.400011 and attr rmsd <= 1.480011 ) and bondedto ( attr rmsd >= 41.65175 and attr rmsd <= 43.25175 )) 2.5 2.5 0.2 peak 488 ppm1 0.7696741 ppm2 1.440011 volume 39700000 weight 1.0 REMARK dnoe: 2.423346 position 1.443106 1.108322 ASSI { 489 } ( attr rmsd >= 1.048322 and attr rmsd <= 1.168322 ) (( attr rmsd >= 1.403106 and attr rmsd <= 1.483106 ) and bondedto ( attr rmsd >= 41.67449 and attr rmsd <= 43.27449 )) 2.5 2.5 0.2 peak 489 ppm1 1.108322 ppm2 1.443106 volume 37500000 weight 1.0 REMARK dnoe: 2.891324 position 2.963572 4.121781 ASSI { 490 } ( attr rmsd >= 4.061781 and attr rmsd <= 4.181781 ) (( attr rmsd >= 2.923572 and attr rmsd <= 3.003572 ) and bondedto ( attr rmsd >= 41.83221 and attr rmsd <= 43.43221 )) 3.0 3.0 0.5999999 peak 490 ppm1 4.121781 ppm2 2.963572 volume 13000000 weight 1.0 REMARK dnoe: 2.726206 position 1.440011 4.078794 ASSI { 491 } ( attr rmsd >= 4.018794 and attr rmsd <= 4.138794 ) (( attr rmsd >= 1.400011 and attr rmsd <= 1.480011 ) and bondedto ( attr rmsd >= 41.78890 and attr rmsd <= 43.38890 )) 3.0 3.0 0.5999999 peak 491 ppm1 4.078794 ppm2 1.440011 volume 18500000 weight 1.0 REMARK dnoe: 3.228248 position 2.958881 7.345251 ASSI { 492 } ( attr rmsd >= 7.285251 and attr rmsd <= 7.405251 ) (( attr rmsd >= 2.918881 and attr rmsd <= 2.998881 ) and bondedto ( attr rmsd >= 41.76790 and attr rmsd <= 43.36790 )) 3.6 3.6 1.4 peak 492 ppm1 7.345251 ppm2 2.958881 volume 6710000 weight 1.0 REMARK dnoe: 3.229855 position 1.44177 7.417325 ASSI { 493 } ( attr rmsd >= 7.357325 and attr rmsd <= 7.477325 ) (( attr rmsd >= 1.40177 and attr rmsd <= 1.48177 ) and bondedto ( attr rmsd >= 41.82040 and attr rmsd <= 43.42040 )) 3.6 3.6 1.4 peak 493 ppm1 7.417325 ppm2 1.44177 volume 6690001 weight 1.0 REMARK dnoe: 2.930154 position 2.982471 0.714335 ASSI { 494 } ( attr rmsd >= 0.654335 and attr rmsd <= 0.774335 ) (( attr rmsd >= 2.942471 and attr rmsd <= 3.022471 ) and bondedto ( attr rmsd >= 41.62900 and attr rmsd <= 43.22900 )) 3.0 3.0 0.5999999 peak 494 ppm1 0.714335 ppm2 2.982471 volume 12000000 weight 1.0 REMARK dnoe: 2.364136 position 2.745943 0.6412954 ASSI { 495 } ( attr rmsd >= 0.5812954 and attr rmsd <= 0.7012954 ) (( attr rmsd >= 2.705943 and attr rmsd <= 2.785943 ) and bondedto ( attr rmsd >= 41.26523 and attr rmsd <= 42.86523 )) 2.5 2.5 0.2 peak 495 ppm1 0.6412954 ppm2 2.745943 volume 43500000 weight 1.0 REMARK dnoe: 2.329727 position 2.759379 1.079686 ASSI { 496 } ( attr rmsd >= 1.019686 and attr rmsd <= 1.139686 ) (( attr rmsd >= 2.719379 and attr rmsd <= 2.799379 ) and bondedto ( attr rmsd >= 41.35622 and attr rmsd <= 42.95622 )) 2.5 2.5 0.2 peak 496 ppm1 1.079686 ppm2 2.759379 volume 47500000 weight 1.0 REMARK dnoe: 2.454892 position 2.759379 1.469419 ASSI { 497 } ( attr rmsd >= 1.409419 and attr rmsd <= 1.529419 ) (( attr rmsd >= 2.719379 and attr rmsd <= 2.799379 ) and bondedto ( attr rmsd >= 41.35622 and attr rmsd <= 42.95622 )) 2.5 2.5 0.2 peak 497 ppm1 1.469419 ppm2 2.759379 volume 34700000 weight 1.0 REMARK dnoe: 2.505518 position 2.851088 0.7652488 ASSI { 498 } ( attr rmsd >= 0.7052488 and attr rmsd <= 0.8252488 ) (( attr rmsd >= 2.811088 and attr rmsd <= 2.891088 ) and bondedto ( attr rmsd >= 41.35622 and attr rmsd <= 42.95622 )) 3.0 3.0 0.5999999 peak 498 ppm1 0.7652488 ppm2 2.851088 volume 30700002 weight 1.0 REMARK dnoe: 2.171189 position 2.874021 1.221405 ASSI { 499 } ( attr rmsd >= 1.161405 and attr rmsd <= 1.281405 ) (( attr rmsd >= 2.834021 and attr rmsd <= 2.914021 ) and bondedto ( attr rmsd >= 41.46997 and attr rmsd <= 43.06997 )) 2.5 2.5 0.2 peak 499 ppm1 1.221405 ppm2 2.874021 volume 72500000 weight 1.0 REMARK dnoe: 2.099029 position 2.874021 1.480482 ASSI { 500 } ( attr rmsd >= 1.420482 and attr rmsd <= 1.540482 ) (( attr rmsd >= 2.834021 and attr rmsd <= 2.914021 ) and bondedto ( attr rmsd >= 41.51547 and attr rmsd <= 43.11547 )) 2.5 2.5 0.2 peak 500 ppm1 1.480482 ppm2 2.874021 volume 88800000 weight 1.0 REMARK dnoe: 3.658004 position 2.957944 9.835099 ASSI { 501 } ( attr rmsd >= 9.775099 and attr rmsd <= 9.8951 ) (( attr rmsd >= 2.917944 and attr rmsd <= 2.997944 ) and bondedto ( attr rmsd >= 41.70709 and attr rmsd <= 43.30709 )) 4.2 4.2 1.8 peak 501 ppm1 9.835099 ppm2 2.957944 volume 3170000 weight 1.0 REMARK dnoe: 3.873084 position 2.958671 7.792063 ASSI { 502 } ( attr rmsd >= 7.732063 and attr rmsd <= 7.852063 ) (( attr rmsd >= 2.918671 and attr rmsd <= 2.998671 ) and bondedto ( attr rmsd >= 41.69506 and attr rmsd <= 43.29506 )) 4.2 4.2 1.8 peak 502 ppm1 7.792063 ppm2 2.958671 volume 2250000 weight 1.0 REMARK dnoe: 2.773115 position 2.985683 1.82811 ASSI { 503 } ( attr rmsd >= 1.76811 and attr rmsd <= 1.88811 ) (( attr rmsd >= 2.945683 and attr rmsd <= 3.025683 ) and bondedto ( attr rmsd >= 41.62900 and attr rmsd <= 43.22900 )) 3.0 3.0 0.5999999 peak 503 ppm1 1.82811 ppm2 2.985683 volume 16700000 weight 1.0 REMARK dnoe: 2.790078 position 2.758841 1.71739 ASSI { 504 } ( attr rmsd >= 1.65739 and attr rmsd <= 1.77739 ) (( attr rmsd >= 2.718841 and attr rmsd <= 2.798841 ) and bondedto ( attr rmsd >= 41.28797 and attr rmsd <= 42.88797 )) 3.0 3.0 0.5999999 peak 504 ppm1 1.71739 ppm2 2.758841 volume 16100000 weight 1.0 REMARK dnoe: 2.926104 position 2.921974 0.8870108 ASSI { 505 } ( attr rmsd >= 0.8270108 and attr rmsd <= 0.9470108 ) (( attr rmsd >= 2.881974 and attr rmsd <= 2.961974 ) and bondedto ( attr rmsd >= 41.28797 and attr rmsd <= 42.88797 )) 3.0 3.0 0.5999999 peak 505 ppm1 0.8870108 ppm2 2.921974 volume 12100000 weight 1.0 REMARK dnoe: 3.253799 position 1.60645 -0.1937881 ASSI { 506 } ( attr rmsd >= -0.2537881 and attr rmsd <= -0.1337881 ) (( attr rmsd >= 1.56645 and attr rmsd <= 1.64645 ) and bondedto ( attr rmsd >= 41.26523 and attr rmsd <= 42.86523 )) 3.6 3.6 1.4 peak 506 ppm1 -0.1937881 ppm2 1.60645 volume 6400000 weight 1.0 REMARK dnoe: 3.218725 position 1.043962 -0.1959367 ASSI { 507 } ( attr rmsd >= -0.2559367 and attr rmsd <= -0.1359367 ) (( attr rmsd >= 1.003962 and attr rmsd <= 1.083962 ) and bondedto ( attr rmsd >= 41.23548 and attr rmsd <= 42.83548 )) 3.6 3.6 1.4 peak 507 ppm1 -0.1959367 ppm2 1.043962 volume 6830001 weight 1.0 REMARK dnoe: 2.630963 position 1.602957 0.4041305 ASSI { 508 } ( attr rmsd >= 0.3441305 and attr rmsd <= 0.4641305 ) (( attr rmsd >= 1.562957 and attr rmsd <= 1.642957 ) and bondedto ( attr rmsd >= 41.21973 and attr rmsd <= 42.81973 )) 3.0 3.0 0.5999999 peak 508 ppm1 0.4041305 ppm2 1.602957 volume 22900000 weight 1.0 REMARK dnoe: 2.691012 position 1.037748 0.404109 ASSI { 509 } ( attr rmsd >= 0.344109 and attr rmsd <= 0.464109 ) (( attr rmsd >= 0.997748 and attr rmsd <= 1.077748 ) and bondedto ( attr rmsd >= 41.20179 and attr rmsd <= 42.80179 )) 3.0 3.0 0.5999999 peak 509 ppm1 0.404109 ppm2 1.037748 volume 20000000 weight 1.0 REMARK dnoe: 2.120246 position 1.603215 1.048536 ASSI { 510 } ( attr rmsd >= 0.9885359 and attr rmsd <= 1.108536 ) (( attr rmsd >= 1.563215 and attr rmsd <= 1.643215 ) and bondedto ( attr rmsd >= 41.21973 and attr rmsd <= 42.81973 )) 2.5 2.5 0.2 peak 510 ppm1 1.048536 ppm2 1.603215 volume 83600000 weight 1.0 REMARK dnoe: 2.434287 position 1.02274 1.585982 ASSI { 511 } ( attr rmsd >= 1.525982 and attr rmsd <= 1.645982 ) (( attr rmsd >= 0.98274 and attr rmsd <= 1.06274 ) and bondedto ( attr rmsd >= 41.20660 and attr rmsd <= 42.80660 )) 2.5 2.5 0.2 peak 511 ppm1 1.585982 ppm2 1.02274 volume 36500000 weight 1.0 REMARK dnoe: 2.842455 position 2.661458 0.2751498 ASSI { 512 } ( attr rmsd >= 0.2151498 and attr rmsd <= 0.3351498 ) (( attr rmsd >= 2.621458 and attr rmsd <= 2.701458 ) and bondedto ( attr rmsd >= 41.06070 and attr rmsd <= 42.66070 )) 3.0 3.0 0.5999999 peak 512 ppm1 0.2751498 ppm2 2.661458 volume 14399999 weight 1.0 REMARK dnoe: 2.580864 position 2.615592 0.6388674 ASSI { 513 } ( attr rmsd >= 0.5788674 and attr rmsd <= 0.6988674 ) (( attr rmsd >= 2.575592 and attr rmsd <= 2.655592 ) and bondedto ( attr rmsd >= 41.08345 and attr rmsd <= 42.68345 )) 3.0 3.0 0.5999999 peak 513 ppm1 0.6388674 ppm2 2.615592 volume 25700000 weight 1.0 REMARK dnoe: 2.606863 position 2.613012 0.749588 ASSI { 514 } ( attr rmsd >= 0.689588 and attr rmsd <= 0.809588 ) (( attr rmsd >= 2.573012 and attr rmsd <= 2.653012 ) and bondedto ( attr rmsd >= 41.03795 and attr rmsd <= 42.63795 )) 3.0 3.0 0.5999999 peak 514 ppm1 0.749588 ppm2 2.613012 volume 24200000 weight 1.0 REMARK dnoe: 2.575877 position 2.663873 1.677218 ASSI { 516 } ( attr rmsd >= 1.617218 and attr rmsd <= 1.737218 ) (( attr rmsd >= 2.623873 and attr rmsd <= 2.703873 ) and bondedto ( attr rmsd >= 41.19720 and attr rmsd <= 42.79720 )) 3.0 3.0 0.5999999 peak 516 ppm1 1.677218 ppm2 2.663873 volume 26000000 weight 1.0 REMARK dnoe: 2.458447 position 2.741113 0.7417681 ASSI { 517 } ( attr rmsd >= 0.6817681 and attr rmsd <= 0.8017681 ) (( attr rmsd >= 2.701113 and attr rmsd <= 2.781113 ) and bondedto ( attr rmsd >= 41.26523 and attr rmsd <= 42.86523 )) 2.5 2.5 0.2 peak 517 ppm1 0.7417681 ppm2 2.741113 volume 34400000 weight 1.0 REMARK dnoe: 2.519385 position 3.291549 5.302043 ASSI { 518 } ( attr rmsd >= 5.242043 and attr rmsd <= 5.362043 ) (( attr rmsd >= 3.251549 and attr rmsd <= 3.331549 ) and bondedto ( attr rmsd >= 41.01520 and attr rmsd <= 42.61520 )) 3.0 3.0 0.5999999 peak 518 ppm1 5.302043 ppm2 3.291549 volume 29700000 weight 1.0 REMARK dnoe: 2.644611 position 2.671119 5.485116 ASSI { 519 } ( attr rmsd >= 5.425116 and attr rmsd <= 5.545116 ) (( attr rmsd >= 2.631119 and attr rmsd <= 2.711119 ) and bondedto ( attr rmsd >= 41.19720 and attr rmsd <= 42.79720 )) 3.0 3.0 0.5999999 peak 519 ppm1 5.485116 ppm2 2.671119 volume 22200000 weight 1.0 REMARK dnoe: 2.441021 position 3.274643 6.889847 ASSI { 520 } ( attr rmsd >= 6.829847 and attr rmsd <= 6.949847 ) (( attr rmsd >= 3.234643 and attr rmsd <= 3.314643 ) and bondedto ( attr rmsd >= 41.08345 and attr rmsd <= 42.68345 )) 2.5 2.5 0.2 peak 520 ppm1 6.889847 ppm2 3.274643 volume 35900000 weight 1.0 REMARK dnoe: 2.615949 position 2.663873 6.840738 ASSI { 521 } ( attr rmsd >= 6.780738 and attr rmsd <= 6.900738 ) (( attr rmsd >= 2.623873 and attr rmsd <= 2.703873 ) and bondedto ( attr rmsd >= 41.15170 and attr rmsd <= 42.75170 )) 3.0 3.0 0.5999999 peak 521 ppm1 6.840738 ppm2 2.663873 volume 23700000 weight 1.0 REMARK dnoe: 3.179602 position 1.596836 7.722546 ASSI { 522 } ( attr rmsd >= 7.662546 and attr rmsd <= 7.782546 ) (( attr rmsd >= 1.556836 and attr rmsd <= 1.636836 ) and bondedto ( attr rmsd >= 41.22170 and attr rmsd <= 42.82170 )) 3.6 3.6 1.4 peak 522 ppm1 7.722546 ppm2 1.596836 volume 7350000 weight 1.0 REMARK dnoe: 3.34622 position 1.025648 7.731268 ASSI { 523 } ( attr rmsd >= 7.671268 and attr rmsd <= 7.791268 ) (( attr rmsd >= 0.985648 and attr rmsd <= 1.065648 ) and bondedto ( attr rmsd >= 41.24248 and attr rmsd <= 42.84248 )) 3.6 3.6 1.4 peak 523 ppm1 7.731268 ppm2 1.025648 volume 5410000 weight 1.0 REMARK dnoe: 2.898805 position 3.276308 8.592323 ASSI { 524 } ( attr rmsd >= 8.532323 and attr rmsd <= 8.652324 ) (( attr rmsd >= 3.236308 and attr rmsd <= 3.316308 ) and bondedto ( attr rmsd >= 40.92421 and attr rmsd <= 42.52421 )) 3.0 3.0 0.5999999 peak 524 ppm1 8.592323 ppm2 3.276308 volume 12800001 weight 1.0 REMARK dnoe: 2.991367 position 2.662935 8.579241 ASSI { 525 } ( attr rmsd >= 8.51924 and attr rmsd <= 8.639241 ) (( attr rmsd >= 2.622935 and attr rmsd <= 2.702935 ) and bondedto ( attr rmsd >= 40.96970 and attr rmsd <= 42.56970 )) 3.0 3.0 0.5999999 peak 525 ppm1 8.579241 ppm2 2.662935 volume 10600000 weight 1.0 REMARK dnoe: 2.887634 position 2.660519 9.202681 ASSI { 526 } ( attr rmsd >= 9.14268 and attr rmsd <= 9.262681 ) (( attr rmsd >= 2.620519 and attr rmsd <= 2.700519 ) and bondedto ( attr rmsd >= 41.08345 and attr rmsd <= 42.68345 )) 3.0 3.0 0.5999999 peak 526 ppm1 9.202681 ppm2 2.660519 volume 13100000 weight 1.0 REMARK dnoe: 2.167715 position 2.912641 1.608796 ASSI { 527 } ( attr rmsd >= 1.548796 and attr rmsd <= 1.668796 ) (( attr rmsd >= 2.872641 and attr rmsd <= 2.952641 ) and bondedto ( attr rmsd >= 41.35622 and attr rmsd <= 42.95622 )) 2.5 2.5 0.2 peak 527 ppm1 1.608796 ppm2 2.912641 volume 73200000 weight 1.0 REMARK dnoe: 3.412426 position 0.6404319 9.881995 ASSI { 528 } ( attr rmsd >= 9.821995 and attr rmsd <= 9.941996 ) (( attr rmsd >= 0.6004319 and attr rmsd <= 0.6804319 ) and bondedto ( attr rmsd >= 13.24023 and attr rmsd <= 14.84023 )) 3.6 3.6 1.4 peak 528 ppm1 9.881995 ppm2 0.6404319 volume 4810000 weight 1.0 REMARK dnoe: 2.906424 position 0.6438551 9.108028 ASSI { 530 } ( attr rmsd >= 9.048028 and attr rmsd <= 9.168029 ) (( attr rmsd >= 0.6038551 and attr rmsd <= 0.6838551 ) and bondedto ( attr rmsd >= 13.21836 and attr rmsd <= 14.81836 )) 3.0 3.0 0.5999999 peak 530 ppm1 9.108028 ppm2 0.6438551 volume 12600000 weight 1.0 REMARK dnoe: 3.201763 position 0.2570915 9.015783 ASSI { 533 } ( attr rmsd >= 8.955783 and attr rmsd <= 9.075784 ) (( attr rmsd >= 0.2170915 and attr rmsd <= 0.2970915 ) and bondedto ( attr rmsd >= 13.22645 and attr rmsd <= 14.82645 )) 3.6 3.6 1.4 peak 533 ppm1 9.015783 ppm2 0.2570915 volume 7050000 weight 1.0 REMARK dnoe: 3.120868 position 0.6466222 6.902693 ASSI { 534 } ( attr rmsd >= 6.842693 and attr rmsd <= 6.962693 ) (( attr rmsd >= 0.6066222 and attr rmsd <= 0.6866222 ) and bondedto ( attr rmsd >= 13.18817 and attr rmsd <= 14.78817 )) 3.6 3.6 1.4 peak 534 ppm1 6.902693 ppm2 0.6466222 volume 8220001 weight 1.0 REMARK dnoe: 3.217157 position 0.2687922 6.576806 ASSI { 535 } ( attr rmsd >= 6.516806 and attr rmsd <= 6.636806 ) (( attr rmsd >= 0.2287922 and attr rmsd <= 0.3087922 ) and bondedto ( attr rmsd >= 13.23236 and attr rmsd <= 14.83236 )) 3.6 3.6 1.4 peak 535 ppm1 6.576806 ppm2 0.2687922 volume 6850000 weight 1.0 REMARK dnoe: 3.11646 position 0.2661896 6.723272 ASSI { 536 } ( attr rmsd >= 6.663272 and attr rmsd <= 6.783272 ) (( attr rmsd >= 0.2261896 and attr rmsd <= 0.3061896 ) and bondedto ( attr rmsd >= 13.24133 and attr rmsd <= 14.84133 )) 3.6 3.6 1.4 peak 536 ppm1 6.723272 ppm2 0.2661896 volume 8290000 weight 1.0 REMARK dnoe: 3.084437 position 0.2661896 6.838332 ASSI { 537 } ( attr rmsd >= 6.778332 and attr rmsd <= 6.898332 ) (( attr rmsd >= 0.2261896 and attr rmsd <= 0.3061896 ) and bondedto ( attr rmsd >= 13.16061 and attr rmsd <= 14.76061 )) 3.6 3.6 1.4 peak 537 ppm1 6.838332 ppm2 0.2661896 volume 8820000 weight 1.0 REMARK dnoe: 3.239613 position 0.6403141 5.391603 ASSI { 538 } ( attr rmsd >= 5.331603 and attr rmsd <= 5.451603 ) (( attr rmsd >= 0.6003141 and attr rmsd <= 0.6803141 ) and bondedto ( attr rmsd >= 13.12845 and attr rmsd <= 14.72845 )) 3.6 3.6 1.4 peak 538 ppm1 5.391603 ppm2 0.6403141 volume 6570000 weight 1.0 REMARK dnoe: 2.736156 position 0.6336784 4.708077 ASSI { 539 } ( attr rmsd >= 4.648077 and attr rmsd <= 4.768077 ) (( attr rmsd >= 0.5936784 and attr rmsd <= 0.6736784 ) and bondedto ( attr rmsd >= 13.19604 and attr rmsd <= 14.79604 )) 3.0 3.0 0.5999999 peak 539 ppm1 4.708077 ppm2 0.6336784 volume 18100000 weight 1.0 REMARK dnoe: 2.736156 position 0.6440425 4.869066 ASSI { 540 } ( attr rmsd >= 4.809066 and attr rmsd <= 4.929066 ) (( attr rmsd >= 0.6040425 and attr rmsd <= 0.6840425 ) and bondedto ( attr rmsd >= 13.20589 and attr rmsd <= 14.80589 )) 3.0 3.0 0.5999999 peak 540 ppm1 4.869066 ppm2 0.6440425 volume 18100000 weight 1.0 REMARK dnoe: 2.660837 position 0.6704459 4.731815 ASSI { 541 } ( attr rmsd >= 4.671815 and attr rmsd <= 4.791815 ) (( attr rmsd >= 0.6304459 and attr rmsd <= 0.7104459 ) and bondedto ( attr rmsd >= 13.19495 and attr rmsd <= 14.79495 )) 3.0 3.0 0.5999999 peak 541 ppm1 4.731815 ppm2 0.6704459 volume 21400000 weight 1.0 REMARK dnoe: 3.927284 position 0.266377 4.253661 ASSI { 542 } ( attr rmsd >= 4.193661 and attr rmsd <= 4.313661 ) (( attr rmsd >= 0.226377 and attr rmsd <= 0.306377 ) and bondedto ( attr rmsd >= 13.15272 and attr rmsd <= 14.75272 )) 4.2 4.2 1.8 peak 542 ppm1 4.253661 ppm2 0.266377 volume 2070000 weight 1.0 REMARK dnoe: 2.743789 position 0.6393533 2.653118 ASSI { 543 } ( attr rmsd >= 2.593118 and attr rmsd <= 2.713118 ) (( attr rmsd >= 0.5993533 and attr rmsd <= 0.6793533 ) and bondedto ( attr rmsd >= 13.18861 and attr rmsd <= 14.78861 )) 3.0 3.0 0.5999999 peak 543 ppm1 2.653118 ppm2 0.6393533 volume 17800000 weight 1.0 REMARK dnoe: 3.086189 position 0.638134 2.470948 ASSI { 544 } ( attr rmsd >= 2.410948 and attr rmsd <= 2.530948 ) (( attr rmsd >= 0.598134 and attr rmsd <= 0.678134 ) and bondedto ( attr rmsd >= 13.20982 and attr rmsd <= 14.80982 )) 3.6 3.6 1.4 peak 544 ppm1 2.470948 ppm2 0.638134 volume 8790000 weight 1.0 REMARK dnoe: 2.813879 position 0.2636333 2.627296 ASSI { 545 } ( attr rmsd >= 2.567296 and attr rmsd <= 2.687296 ) (( attr rmsd >= 0.2236333 and attr rmsd <= 0.3036333 ) and bondedto ( attr rmsd >= 13.20698 and attr rmsd <= 14.80698 )) 3.0 3.0 0.5999999 peak 545 ppm1 2.627296 ppm2 0.2636333 volume 15300000 weight 1.0 REMARK dnoe: 2.330545 position 0.6403613 1.902546 ASSI { 546 } ( attr rmsd >= 1.842546 and attr rmsd <= 1.962546 ) (( attr rmsd >= 0.6003613 and attr rmsd <= 0.6803613 ) and bondedto ( attr rmsd >= 13.20392 and attr rmsd <= 14.80392 )) 2.5 2.5 0.2 peak 546 ppm1 1.902546 ppm2 0.6403613 volume 47400000 weight 1.0 REMARK dnoe: 2.132759 position 0.6524611 1.001318 ASSI { 547 } ( attr rmsd >= 0.941318 and attr rmsd <= 1.061318 ) (( attr rmsd >= 0.6124611 and attr rmsd <= 0.6924611 ) and bondedto ( attr rmsd >= 13.19320 and attr rmsd <= 14.79320 )) 2.5 2.5 0.2 peak 547 ppm1 1.001318 ppm2 0.6524611 volume 80700000 weight 1.0 REMARK dnoe: 2.314548 position 0.2617106 0.5843887 ASSI { 548 } ( attr rmsd >= 0.5243887 and attr rmsd <= 0.6443887 ) (( attr rmsd >= 0.2217106 and attr rmsd <= 0.3017106 ) and bondedto ( attr rmsd >= 13.24505 and attr rmsd <= 14.84505 )) 2.5 2.5 0.2 peak 548 ppm1 0.5843887 ppm2 0.2617106 volume 49400000 weight 1.0 REMARK dnoe: 2.400429 position 0.2615232 0.9696963 ASSI { 549 } ( attr rmsd >= 0.9096963 and attr rmsd <= 1.029696 ) (( attr rmsd >= 0.2215232 and attr rmsd <= 0.3015232 ) and bondedto ( attr rmsd >= 13.23542 and attr rmsd <= 14.83542 )) 2.5 2.5 0.2 peak 549 ppm1 0.9696963 ppm2 0.2615232 volume 39700000 weight 1.0 REMARK dnoe: 2.615949 position 0.2615695 1.670988 ASSI { 550 } ( attr rmsd >= 1.610988 and attr rmsd <= 1.730988 ) (( attr rmsd >= 0.2215695 and attr rmsd <= 0.3015695 ) and bondedto ( attr rmsd >= 13.21661 and attr rmsd <= 14.81661 )) 3.0 3.0 0.5999999 peak 550 ppm1 1.670988 ppm2 0.2615695 volume 23700000 weight 1.0 REMARK dnoe: 2.922093 position 0.2636333 1.396572 ASSI { 552 } ( attr rmsd >= 1.461299 and attr rmsd <= 1.581299 ) (( attr rmsd >= 0.2228827 and attr rmsd <= 0.3028827 ) and bondedto ( attr rmsd >= 13.21661 and attr rmsd <= 14.81661 )) 3.0 3.0 0.5999999 peak 552 ppm1 1.521299 ppm2 0.2628827 volume 20600000 weight 1.0 REMARK dnoe: 2.823181 position 0.2599988 1.798485 ASSI { 553 } ( attr rmsd >= 1.738485 and attr rmsd <= 1.858485 ) (( attr rmsd >= 0.2199988 and attr rmsd <= 0.2999988 ) and bondedto ( attr rmsd >= 13.23542 and attr rmsd <= 14.83542 )) 3.0 3.0 0.5999999 peak 553 ppm1 1.798485 ppm2 0.2599988 volume 15000001 weight 1.0 REMARK dnoe: 2.237663 position 0.6436205 1.610902 ASSI { 554 } ( attr rmsd >= 1.550902 and attr rmsd <= 1.670902 ) (( attr rmsd >= 0.6036205 and attr rmsd <= 0.6836205 ) and bondedto ( attr rmsd >= 13.20392 and attr rmsd <= 14.80392 )) 2.5 2.5 0.2 peak 554 ppm1 1.610902 ppm2 0.6436205 volume 60500000 weight 1.0 REMARK dnoe: 2.034808 position 0.6443949 1.372576 ASSI { 555 } ( attr rmsd >= 1.312576 and attr rmsd <= 1.432576 ) (( attr rmsd >= 0.6043949 and attr rmsd <= 0.6843949 ) and bondedto ( attr rmsd >= 13.21464 and attr rmsd <= 14.81464 )) 2.5 2.5 0.2 peak 555 ppm1 1.372576 ppm2 0.6443949 volume 107000000 weight 1.0 REMARK dnoe: 2.72867 position 0.2559185 0.7567627 ASSI { 556 } ( attr rmsd >= 0.6967627 and attr rmsd <= 0.8167627 ) (( attr rmsd >= 0.2159185 and attr rmsd <= 0.2959185 ) and bondedto ( attr rmsd >= 13.22601 and attr rmsd <= 14.82601 )) 3.0 3.0 0.5999999 peak 556 ppm1 0.7567627 ppm2 0.2559185 volume 18400000 weight 1.0 REMARK dnoe: 2.810826 position 0.2504787 -0.006505 ASSI { 557 } ( attr rmsd >= -0.066505 and attr rmsd <= 0.053495 ) (( attr rmsd >= 0.2104787 and attr rmsd <= 0.2904787 ) and bondedto ( attr rmsd >= 13.23148 and attr rmsd <= 14.83148 )) 3.0 3.0 0.5999999 peak 557 ppm1 -0.006505 ppm2 0.2504787 volume 15400000 weight 1.0 REMARK dnoe: 2.180306 position 0.6855941 1.038225 ASSI { 558 } ( attr rmsd >= 0.9782251 and attr rmsd <= 1.098225 ) (( attr rmsd >= 0.6455941 and attr rmsd <= 0.7255941 ) and bondedto ( attr rmsd >= 13.13064 and attr rmsd <= 14.73064 )) 2.5 2.5 0.2 peak 558 ppm1 1.038225 ppm2 0.6855941 volume 70700000 weight 1.0 REMARK dnoe: 2.158477 position 0.6855941 1.360461 ASSI { 559 } ( attr rmsd >= 1.300461 and attr rmsd <= 1.420461 ) (( attr rmsd >= 0.6455941 and attr rmsd <= 0.7255941 ) and bondedto ( attr rmsd >= 13.13786 and attr rmsd <= 14.73786 )) 2.5 2.5 0.2 peak 559 ppm1 1.360461 ppm2 0.6855941 volume 75100000 weight 1.0 REMARK dnoe: 2.341372 position 0.6835308 1.636681 ASSI { 560 } ( attr rmsd >= 1.576681 and attr rmsd <= 1.696681 ) (( attr rmsd >= 0.6435308 and attr rmsd <= 0.7235308 ) and bondedto ( attr rmsd >= 13.14486 and attr rmsd <= 14.74486 )) 2.5 2.5 0.2 peak 560 ppm1 1.636681 ppm2 0.6835308 volume 46100000 weight 1.0 REMARK dnoe: 3.101066 position -0.0295234 1.565939 ASSI { 562 } ( attr rmsd >= 1.160181 and attr rmsd <= 1.280181 ) (( attr rmsd >= -0.0720325 and attr rmsd <= 0.0079675 ) and bondedto ( attr rmsd >= 12.37991 and attr rmsd <= 13.97991 )) 3.0 3.0 0.5999999 peak 562 ppm1 1.220181 ppm2 -0.0320325 volume 21600000 weight 1.0 REMARK dnoe: 2.67996 position -0.0320325 1.006689 ASSI { 563 } ( attr rmsd >= 0.946689 and attr rmsd <= 1.066689 ) (( attr rmsd >= -0.0720325 and attr rmsd <= 0.0079675 ) and bondedto ( attr rmsd >= 12.37881 and attr rmsd <= 13.97881 )) 3.0 3.0 0.5999999 peak 563 ppm1 1.006689 ppm2 -0.0320325 volume 20500000 weight 1.0 REMARK dnoe: 2.684343 position -0.0320325 0.5286636 ASSI { 565 } ( attr rmsd >= 0.3804783 and attr rmsd <= 0.5004783 ) (( attr rmsd >= -0.0720325 and attr rmsd <= 0.0079675 ) and bondedto ( attr rmsd >= 12.36766 and attr rmsd <= 13.96766 )) 3.0 3.0 0.5999999 peak 565 ppm1 0.4404783 ppm2 -0.0320325 volume 26100000 weight 1.0 REMARK dnoe: 2.158477 position 0.6235723 0.8686216 ASSI { 566 } ( attr rmsd >= 0.8086216 and attr rmsd <= 0.9286216 ) (( attr rmsd >= 0.5835723 and attr rmsd <= 0.6635723 ) and bondedto ( attr rmsd >= 12.37729 and attr rmsd <= 13.97729 )) 2.5 2.5 0.2 peak 566 ppm1 0.8686216 ppm2 0.6235723 volume 75100000 weight 1.0 REMARK dnoe: 2.475531 position 0.6251903 1.063381 ASSI { 568 } ( attr rmsd >= 1.214961 and attr rmsd <= 1.334961 ) (( attr rmsd >= 0.5851903 and attr rmsd <= 0.6651903 ) and bondedto ( attr rmsd >= 12.40200 and attr rmsd <= 14.00200 )) 2.5 2.5 0.2 peak 568 ppm1 1.274961 ppm2 0.6251903 volume 50800000 weight 1.0 REMARK dnoe: 2.597992 position 0.6251903 1.443274 ASSI { 569 } ( attr rmsd >= 1.383274 and attr rmsd <= 1.503274 ) (( attr rmsd >= 0.5851903 and attr rmsd <= 0.6651903 ) and bondedto ( attr rmsd >= 12.41862 and attr rmsd <= 14.01862 )) 3.0 3.0 0.5999999 peak 569 ppm1 1.443274 ppm2 0.6251903 volume 24700000 weight 1.0 REMARK dnoe: 2.437638 position 0.6235723 1.729398 ASSI { 570 } ( attr rmsd >= 1.669398 and attr rmsd <= 1.789398 ) (( attr rmsd >= 0.5835723 and attr rmsd <= 0.6635723 ) and bondedto ( attr rmsd >= 12.40200 and attr rmsd <= 14.00200 )) 2.5 2.5 0.2 peak 570 ppm1 1.729398 ppm2 0.6235723 volume 36200000 weight 1.0 REMARK dnoe: 3.031263 position 0.6213446 2.766158 ASSI { 571 } ( attr rmsd >= 2.706158 and attr rmsd <= 2.826158 ) (( attr rmsd >= 0.5813446 and attr rmsd <= 0.6613446 ) and bondedto ( attr rmsd >= 12.39390 and attr rmsd <= 13.99390 )) 3.6 3.6 1.4 peak 571 ppm1 2.766158 ppm2 0.6213446 volume 9790000 weight 1.0 REMARK dnoe: 3.479472 position -0.0310707 3.73469 ASSI { 572 } ( attr rmsd >= 3.67469 and attr rmsd <= 3.79469 ) (( attr rmsd >= -0.0710707 and attr rmsd <= 0.0089293 ) and bondedto ( attr rmsd >= 12.38188 and attr rmsd <= 13.98188 )) 3.6 3.6 1.4 peak 572 ppm1 3.73469 ppm2 -0.0310707 volume 4280000 weight 1.0 REMARK dnoe: 3.138288 position 0.6219306 4.254606 ASSI { 573 } ( attr rmsd >= 4.194606 and attr rmsd <= 4.314606 ) (( attr rmsd >= 0.5819306 and attr rmsd <= 0.6619306 ) and bondedto ( attr rmsd >= 12.39872 and attr rmsd <= 13.99872 )) 3.6 3.6 1.4 peak 573 ppm1 4.254606 ppm2 0.6219306 volume 7950000 weight 1.0 REMARK dnoe: 3.102278 position 0.6219306 4.757057 ASSI { 574 } ( attr rmsd >= 4.697057 and attr rmsd <= 4.817057 ) (( attr rmsd >= 0.5819306 and attr rmsd <= 0.6619306 ) and bondedto ( attr rmsd >= 12.38166 and attr rmsd <= 13.98166 )) 3.6 3.6 1.4 peak 574 ppm1 4.757057 ppm2 0.6219306 volume 8520000 weight 1.0 REMARK dnoe: 3.04118 position -0.032712 6.5576 ASSI { 575 } ( attr rmsd >= 6.4976 and attr rmsd <= 6.6176 ) (( attr rmsd >= -0.072712 and attr rmsd <= 0.007288 ) and bondedto ( attr rmsd >= 12.38494 and attr rmsd <= 13.98494 )) 3.6 3.6 1.4 peak 575 ppm1 6.5576 ppm2 -0.032712 volume 9600000 weight 1.0 REMARK dnoe: 3.086189 position -0.0310707 6.743938 ASSI { 576 } ( attr rmsd >= 6.683938 and attr rmsd <= 6.803938 ) (( attr rmsd >= -0.0710707 and attr rmsd <= 0.0089293 ) and bondedto ( attr rmsd >= 12.37904 and attr rmsd <= 13.97904 )) 3.6 3.6 1.4 peak 576 ppm1 6.743938 ppm2 -0.0310707 volume 8790000 weight 1.0 REMARK dnoe: 3.41361 position 0.6251192 8.357629 ASSI { 577 } ( attr rmsd >= 8.297628 and attr rmsd <= 8.417629 ) (( attr rmsd >= 0.5851192 and attr rmsd <= 0.6651192 ) and bondedto ( attr rmsd >= 12.37269 and attr rmsd <= 13.97269 )) 3.6 3.6 1.4 peak 577 ppm1 8.357629 ppm2 0.6251192 volume 4800000 weight 1.0 REMARK dnoe: 3.408891 position 0.6227512 8.461968 ASSI { 578 } ( attr rmsd >= 8.401968 and attr rmsd <= 8.521969 ) (( attr rmsd >= 0.5827512 and attr rmsd <= 0.6627512 ) and bondedto ( attr rmsd >= 12.35934 and attr rmsd <= 13.95934 )) 3.6 3.6 1.4 peak 578 ppm1 8.461968 ppm2 0.6227512 volume 4840000 weight 1.0 REMARK dnoe: 2.59277 position 0.6642556 0.3286839 ASSI { 579 } ( attr rmsd >= 0.2686839 and attr rmsd <= 0.3886839 ) (( attr rmsd >= 0.6242556 and attr rmsd <= 0.7042556 ) and bondedto ( attr rmsd >= 11.85974 and attr rmsd <= 13.45974 )) 3.0 3.0 0.5999999 peak 579 ppm1 0.3286839 ppm2 0.6642556 volume 25000000 weight 1.0 REMARK dnoe: 2.235819 position 0.6650524 0.9694812 ASSI { 580 } ( attr rmsd >= 0.9094812 and attr rmsd <= 1.029481 ) (( attr rmsd >= 0.6250524 and attr rmsd <= 0.7050524 ) and bondedto ( attr rmsd >= 11.85974 and attr rmsd <= 13.45974 )) 2.5 2.5 0.2 peak 580 ppm1 0.9694812 ppm2 0.6650524 volume 60800000 weight 1.0 REMARK dnoe: 2.357854 position 0.6646776 1.270149 ASSI { 581 } ( attr rmsd >= 1.210149 and attr rmsd <= 1.330149 ) (( attr rmsd >= 0.6246776 and attr rmsd <= 0.7046776 ) and bondedto ( attr rmsd >= 11.87002 and attr rmsd <= 13.47002 )) 2.5 2.5 0.2 peak 581 ppm1 1.270149 ppm2 0.6646776 volume 44200000 weight 1.0 REMARK dnoe: 2.550366 position 0.6639743 1.628517 ASSI { 582 } ( attr rmsd >= 1.568517 and attr rmsd <= 1.688517 ) (( attr rmsd >= 0.6239743 and attr rmsd <= 0.7039743 ) and bondedto ( attr rmsd >= 11.89080 and attr rmsd <= 13.49080 )) 3.0 3.0 0.5999999 peak 582 ppm1 1.628517 ppm2 0.6639743 volume 27600000 weight 1.0 REMARK dnoe: 2.887634 position 0.6650524 2.214664 ASSI { 583 } ( attr rmsd >= 2.154664 and attr rmsd <= 2.274664 ) (( attr rmsd >= 0.6250524 and attr rmsd <= 0.7050524 ) and bondedto ( attr rmsd >= 11.90130 and attr rmsd <= 13.50130 )) 3.0 3.0 0.5999999 peak 583 ppm1 2.214664 ppm2 0.6650524 volume 13100000 weight 1.0 REMARK dnoe: 2.751573 position 0.6647477 3.713745 ASSI { 584 } ( attr rmsd >= 3.653745 and attr rmsd <= 3.773745 ) (( attr rmsd >= 0.6247477 and attr rmsd <= 0.7047477 ) and bondedto ( attr rmsd >= 11.82496 and attr rmsd <= 13.42496 )) 3.0 3.0 0.5999999 peak 584 ppm1 3.713745 ppm2 0.6647477 volume 17500000 weight 1.0 REMARK dnoe: 3.027154 position 0.6639977 3.980083 ASSI { 585 } ( attr rmsd >= 3.920083 and attr rmsd <= 4.040083 ) (( attr rmsd >= 0.6239977 and attr rmsd <= 0.7039977 ) and bondedto ( attr rmsd >= 11.85471 and attr rmsd <= 13.45471 )) 3.6 3.6 1.4 peak 585 ppm1 3.980083 ppm2 0.6639977 volume 9870000 weight 1.0 REMARK dnoe: 3.224256 position 0.6654282 4.371857 ASSI { 586 } ( attr rmsd >= 4.311857 and attr rmsd <= 4.431857 ) (( attr rmsd >= 0.6254282 and attr rmsd <= 0.7054282 ) and bondedto ( attr rmsd >= 11.83984 and attr rmsd <= 13.43984 )) 3.6 3.6 1.4 peak 586 ppm1 4.371857 ppm2 0.6654282 volume 6760000 weight 1.0 REMARK dnoe: 3.133055 position 0.6673975 6.68295 ASSI { 587 } ( attr rmsd >= 6.62295 and attr rmsd <= 6.74295 ) (( attr rmsd >= 0.6273975 and attr rmsd <= 0.7073975 ) and bondedto ( attr rmsd >= 11.87090 and attr rmsd <= 13.47090 )) 3.6 3.6 1.4 peak 587 ppm1 6.68295 ppm2 0.6673975 volume 0.803e+07 weight 1.0 REMARK dnoe: 3.637266 position 0.66993 6.841232 ASSI { 588 } ( attr rmsd >= 6.781232 and attr rmsd <= 6.901232 ) (( attr rmsd >= 0.62993 and attr rmsd <= 0.70993 ) and bondedto ( attr rmsd >= 11.82890 and attr rmsd <= 13.42890 )) 4.2 4.2 1.8 peak 588 ppm1 6.841232 ppm2 0.66993 volume 3280000 weight 1.0 REMARK dnoe: 3.716966 position 0.6673975 7.955393 ASSI { 589 } ( attr rmsd >= 7.895393 and attr rmsd <= 8.015393 ) (( attr rmsd >= 0.6273975 and attr rmsd <= 0.7073975 ) and bondedto ( attr rmsd >= 11.78712 and attr rmsd <= 13.38712 )) 4.2 4.2 1.8 peak 589 ppm1 7.955393 ppm2 0.6673975 volume 2880000 weight 1.0 REMARK dnoe: 3.273707 position 0.6648417 8.517114 ASSI { 590 } ( attr rmsd >= 8.457113 and attr rmsd <= 8.577114 ) (( attr rmsd >= 0.6248417 and attr rmsd <= 0.7048417 ) and bondedto ( attr rmsd >= 11.91290 and attr rmsd <= 13.51290 )) 3.6 3.6 1.4 peak 590 ppm1 8.517114 ppm2 0.6648417 volume 6170000 weight 1.0 REMARK dnoe: 2.597992 position 4.475642 1.175218 ASSI { 591 } ( attr rmsd >= 1.115218 and attr rmsd <= 1.235218 ) (( attr rmsd >= 4.435642 and attr rmsd <= 4.515642 ) and bondedto ( attr rmsd >= 72.25845 and attr rmsd <= 73.85845 )) 3.0 3.0 0.5999999 peak 591 ppm1 1.175218 ppm2 4.475642 volume 24700000 weight 1.0 REMARK dnoe: 2.784343 position 4.467951 4.999894 ASSI { 593 } ( attr rmsd >= 4.939894 and attr rmsd <= 5.059894 ) (( attr rmsd >= 4.427951 and attr rmsd <= 4.507951 ) and bondedto ( attr rmsd >= 72.27377 and attr rmsd <= 73.87377 )) 3.0 3.0 0.5999999 peak 593 ppm1 4.999894 ppm2 4.467951 volume 16300000 weight 1.0 REMARK dnoe: 2.930154 position 4.468771 9.447386 ASSI { 594 } ( attr rmsd >= 9.387385 and attr rmsd <= 9.507386 ) (( attr rmsd >= 4.428771 and attr rmsd <= 4.508771 ) and bondedto ( attr rmsd >= 72.28952 and attr rmsd <= 73.88952 )) 3.0 3.0 0.5999999 peak 594 ppm1 9.447386 ppm2 4.468771 volume 12000000 weight 1.0 REMARK dnoe: 3.671643 position 4.468396 8.631508 ASSI { 595 } ( attr rmsd >= 8.571507 and attr rmsd <= 8.691508 ) (( attr rmsd >= 4.428396 and attr rmsd <= 4.508396 ) and bondedto ( attr rmsd >= 72.27267 and attr rmsd <= 73.87267 )) 4.2 4.2 1.8 peak 595 ppm1 8.631508 ppm2 4.468396 volume 3100000 weight 1.0 REMARK dnoe: 2.906424 position 4.112092 0.6759462 ASSI { 596 } ( attr rmsd >= 0.6159462 and attr rmsd <= 0.7359462 ) (( attr rmsd >= 4.072092 and attr rmsd <= 4.152092 ) and bondedto ( attr rmsd >= 70.39585 and attr rmsd <= 71.99585 )) 3.0 3.0 0.5999999 peak 596 ppm1 0.6759462 ppm2 4.112092 volume 12600000 weight 1.0 REMARK dnoe: 2.464454 position 4.112233 1.274509 ASSI { 597 } ( attr rmsd >= 1.214509 and attr rmsd <= 1.334509 ) (( attr rmsd >= 4.072233 and attr rmsd <= 4.152233 ) and bondedto ( attr rmsd >= 70.34642 and attr rmsd <= 71.94642 )) 2.5 2.5 0.2 peak 597 ppm1 1.274509 ppm2 4.112233 volume 33900000 weight 1.0 REMARK dnoe: 2.866161 position 4.113992 2.034125 ASSI { 598 } ( attr rmsd >= 1.974125 and attr rmsd <= 2.094125 ) (( attr rmsd >= 4.073992 and attr rmsd <= 4.153992 ) and bondedto ( attr rmsd >= 70.34642 and attr rmsd <= 71.94642 )) 3.0 3.0 0.5999999 peak 598 ppm1 2.034125 ppm2 4.113992 volume 13699999 weight 1.0 REMARK dnoe: 2.640661 position 4.112772 4.699248 ASSI { 599 } ( attr rmsd >= 4.639248 and attr rmsd <= 4.759248 ) (( attr rmsd >= 4.072772 and attr rmsd <= 4.152772 ) and bondedto ( attr rmsd >= 70.47810 and attr rmsd <= 72.07810 )) 3.0 3.0 0.5999999 peak 599 ppm1 4.699248 ppm2 4.112772 volume 22400000 weight 1.0 REMARK dnoe: 2.996096 position 4.111647 8.918104 ASSI { 600 } ( attr rmsd >= 8.858104 and attr rmsd <= 8.978105 ) (( attr rmsd >= 4.071647 and attr rmsd <= 4.151647 ) and bondedto ( attr rmsd >= 70.41816 and attr rmsd <= 72.01816 )) 3.0 3.0 0.5999999 peak 600 ppm1 8.918104 ppm2 4.111647 volume 10500000 weight 1.0 REMARK dnoe: 3.472744 position 4.111389 9.211466 ASSI { 601 } ( attr rmsd >= 9.151465 and attr rmsd <= 9.271466 ) (( attr rmsd >= 4.071389 and attr rmsd <= 4.151389 ) and bondedto ( attr rmsd >= 70.36567 and attr rmsd <= 71.96567 )) 3.6 3.6 1.4 peak 601 ppm1 9.211466 ppm2 4.111389 volume 4330000 weight 1.0 REMARK dnoe: 2.435401 position 3.645884 0.8969784 ASSI { 602 } ( attr rmsd >= 0.8369784 and attr rmsd <= 0.9569784 ) (( attr rmsd >= 3.605884 and attr rmsd <= 3.685884 ) and bondedto ( attr rmsd >= 69.84681 and attr rmsd <= 71.44681 )) 2.5 2.5 0.2 peak 602 ppm1 0.8969784 ppm2 3.645884 volume 36400000 weight 1.0 REMARK dnoe: 2.21506 position 4.233088 1.154531 ASSI { 603 } ( attr rmsd >= 1.094531 and attr rmsd <= 1.214531 ) (( attr rmsd >= 4.193088 and attr rmsd <= 4.273088 ) and bondedto ( attr rmsd >= 69.77047 and attr rmsd <= 71.37047 )) 2.5 2.5 0.2 peak 603 ppm1 1.154531 ppm2 4.233088 volume 64300000 weight 1.0 REMARK dnoe: 2.124503 position 4.319403 1.13771 ASSI { 604 } ( attr rmsd >= 1.07771 and attr rmsd <= 1.19771 ) (( attr rmsd >= 4.279403 and attr rmsd <= 4.359403 ) and bondedto ( attr rmsd >= 69.42135 and attr rmsd <= 71.02135 )) 2.5 2.5 0.2 peak 604 ppm1 1.13771 ppm2 4.319403 volume 82600000 weight 1.0 REMARK dnoe: 2.58762 position 3.973182 1.06845 ASSI { 605 } ( attr rmsd >= 1.00845 and attr rmsd <= 1.12845 ) (( attr rmsd >= 3.933182 and attr rmsd <= 4.013182 ) and bondedto ( attr rmsd >= 69.86015 and attr rmsd <= 71.46015 )) 3.0 3.0 0.5999999 peak 605 ppm1 1.06845 ppm2 3.973182 volume 25300000 weight 1.0 REMARK dnoe: 3.210937 position 3.646798 4.120922 ASSI { 606 } ( attr rmsd >= 4.060922 and attr rmsd <= 4.180922 ) (( attr rmsd >= 3.606798 and attr rmsd <= 3.686798 ) and bondedto ( attr rmsd >= 69.84637 and attr rmsd <= 71.44637 )) 3.6 3.6 1.4 peak 606 ppm1 4.120922 ppm2 3.646798 volume 6930000 weight 1.0 REMARK dnoe: 2.404484 position 4.230696 4.57001 ASSI { 609 } ( attr rmsd >= 4.51001 and attr rmsd <= 4.63001 ) (( attr rmsd >= 4.190696 and attr rmsd <= 4.270696 ) and bondedto ( attr rmsd >= 69.81443 and attr rmsd <= 71.41443 )) 2.5 2.5 0.2 peak 609 ppm1 4.57001 ppm2 4.230696 volume 39300000 weight 1.0 REMARK dnoe: 3.569793 position 3.645907 7.36117 ASSI { 610 } ( attr rmsd >= 7.30117 and attr rmsd <= 7.42117 ) (( attr rmsd >= 3.605907 and attr rmsd <= 3.685907 ) and bondedto ( attr rmsd >= 69.76522 and attr rmsd <= 71.36522 )) 3.6 3.6 1.4 peak 610 ppm1 7.36117 ppm2 3.645907 volume 0.367e+07 weight 1.0 REMARK dnoe: 3.344162 position 3.646399 8.054427 ASSI { 611 } ( attr rmsd >= 7.994427 and attr rmsd <= 8.114428 ) (( attr rmsd >= 3.606399 and attr rmsd <= 3.686399 ) and bondedto ( attr rmsd >= 69.91287 and attr rmsd <= 71.51287 )) 3.6 3.6 1.4 peak 611 ppm1 8.054427 ppm2 3.646399 volume 5430000 weight 1.0 REMARK dnoe: 2.394435 position 4.125153 1.176292 ASSI { 612 } ( attr rmsd >= 1.116292 and attr rmsd <= 1.236292 ) (( attr rmsd >= 4.085153 and attr rmsd <= 4.165153 ) and bondedto ( attr rmsd >= 69.13873 and attr rmsd <= 70.73873 )) 2.5 2.5 0.2 peak 612 ppm1 1.176292 ppm2 4.125153 volume 40300000 weight 1.0 REMARK dnoe: 2.891324 position 4.123114 3.650672 ASSI { 613 } ( attr rmsd >= 3.590672 and attr rmsd <= 3.710672 ) (( attr rmsd >= 4.083114 and attr rmsd <= 4.163114 ) and bondedto ( attr rmsd >= 69.12802 and attr rmsd <= 70.72802 )) 3.0 3.0 0.5999999 peak 613 ppm1 3.650672 ppm2 4.123114 volume 13000000 weight 1.0 REMARK dnoe: 2.996096 position 4.129163 3.79961 ASSI { 614 } ( attr rmsd >= 3.73961 and attr rmsd <= 3.85961 ) (( attr rmsd >= 4.089163 and attr rmsd <= 4.169163 ) and bondedto ( attr rmsd >= 69.21661 and attr rmsd <= 70.81661 )) 3.0 3.0 0.5999999 peak 614 ppm1 3.79961 ppm2 4.129163 volume 10500000 weight 1.0 REMARK dnoe: 2.158477 position 4.321631 4.47798 ASSI { 615 } ( attr rmsd >= 4.41798 and attr rmsd <= 4.53798 ) (( attr rmsd >= 4.281631 and attr rmsd <= 4.361631 ) and bondedto ( attr rmsd >= 69.40341 and attr rmsd <= 71.00341 )) 2.5 2.5 0.2 peak 615 ppm1 4.47798 ppm2 4.321631 volume 75100000 weight 1.0 REMARK dnoe: 2.667106 position 4.126466 4.584403 ASSI { 616 } ( attr rmsd >= 4.524403 and attr rmsd <= 4.644403 ) (( attr rmsd >= 4.086466 and attr rmsd <= 4.166466 ) and bondedto ( attr rmsd >= 69.13873 and attr rmsd <= 70.73873 )) 3.0 3.0 0.5999999 peak 616 ppm1 4.584403 ppm2 4.126466 volume 21100000 weight 1.0 REMARK dnoe: 2.615949 position 3.96868 8.504117 ASSI { 617 } ( attr rmsd >= 8.444117 and attr rmsd <= 8.564117 ) (( attr rmsd >= 3.92868 and attr rmsd <= 4.00868 ) and bondedto ( attr rmsd >= 68.85502 and attr rmsd <= 70.45502 )) 3.0 3.0 0.5999999 peak 617 ppm1 8.504117 ppm2 3.96868 volume 23700000 weight 1.0 REMARK dnoe: 3.050789 position 3.970133 1.498012 ASSI { 618 } ( attr rmsd >= 1.438012 and attr rmsd <= 1.558012 ) (( attr rmsd >= 3.930133 and attr rmsd <= 4.010133 ) and bondedto ( attr rmsd >= 68.88696 and attr rmsd <= 70.48696 )) 3.6 3.6 1.4 peak 618 ppm1 1.498012 ppm2 3.970133 volume 9420000 weight 1.0 REMARK dnoe: 2.352561 position 3.972033 1.075905 ASSI { 619 } ( attr rmsd >= 1.015905 and attr rmsd <= 1.135905 ) (( attr rmsd >= 3.932033 and attr rmsd <= 4.012033 ) and bondedto ( attr rmsd >= 68.81259 and attr rmsd <= 70.41259 )) 2.5 2.5 0.2 peak 619 ppm1 1.075905 ppm2 3.972033 volume 44800000 weight 1.0 REMARK dnoe: 3.566561 position 3.97154 9.017845 ASSI { 620 } ( attr rmsd >= 8.957845 and attr rmsd <= 9.077846 ) (( attr rmsd >= 3.93154 and attr rmsd <= 4.01154 ) and bondedto ( attr rmsd >= 68.78809 and attr rmsd <= 70.38809 )) 3.6 3.6 1.4 peak 620 ppm1 9.017845 ppm2 3.97154 volume 3690000 weight 1.0 REMARK dnoe: 2.634812 position 4.315135 1.158998 ASSI { 621 } ( attr rmsd >= 1.098998 and attr rmsd <= 1.218998 ) (( attr rmsd >= 4.275135 and attr rmsd <= 4.355135 ) and bondedto ( attr rmsd >= 68.53238 and attr rmsd <= 70.13238 )) 3.0 3.0 0.5999999 peak 621 ppm1 1.158998 ppm2 4.315135 volume 22700000 weight 1.0 REMARK dnoe: 2.419065 position 2.848227 2.487575 ASSI { 622 } ( attr rmsd >= 2.427575 and attr rmsd <= 2.547575 ) (( attr rmsd >= 2.808227 and attr rmsd <= 2.888227 ) and bondedto ( attr rmsd >= 40.35722 and attr rmsd <= 41.95722 )) 2.5 2.5 0.2 peak 622 ppm1 2.487575 ppm2 2.848227 volume 37900000 weight 1.0 REMARK dnoe: 2.402451 position 2.496214 2.851529 ASSI { 623 } ( attr rmsd >= 2.791529 and attr rmsd <= 2.911529 ) (( attr rmsd >= 2.456214 and attr rmsd <= 2.536214 ) and bondedto ( attr rmsd >= 40.36553 and attr rmsd <= 41.96553 )) 2.5 2.5 0.2 peak 623 ppm1 2.851529 ppm2 2.496214 volume 39500000 weight 1.0 REMARK dnoe: 3.070102 position 1.914169 1.563232 ASSI { 624 } ( attr rmsd >= 1.503232 and attr rmsd <= 1.623232 ) (( attr rmsd >= 1.874169 and attr rmsd <= 1.954169 ) and bondedto ( attr rmsd >= 40.37931 and attr rmsd <= 41.97931 )) 3.6 3.6 1.4 peak 624 ppm1 1.563232 ppm2 1.914169 volume 9070000 weight 1.0 REMARK dnoe: 2.470565 position 1.65227 1.891697 ASSI { 625 } ( attr rmsd >= 1.831697 and attr rmsd <= 1.951697 ) (( attr rmsd >= 1.61227 and attr rmsd <= 1.69227 ) and bondedto ( attr rmsd >= 40.18573 and attr rmsd <= 41.78573 )) 2.5 2.5 0.2 peak 625 ppm1 1.891697 ppm2 1.65227 volume 33400000 weight 1.0 REMARK dnoe: 2.544257 position 1.632549 1.372941 ASSI { 626 } ( attr rmsd >= 1.312941 and attr rmsd <= 1.432941 ) (( attr rmsd >= 1.592549 and attr rmsd <= 1.672549 ) and bondedto ( attr rmsd >= 40.21460 and attr rmsd <= 41.81460 )) 3.0 3.0 0.5999999 peak 626 ppm1 1.372941 ppm2 1.632549 volume 28000000 weight 1.0 REMARK dnoe: 2.567712 position 1.631494 1.040652 ASSI { 627 } ( attr rmsd >= 0.980652 and attr rmsd <= 1.100652 ) (( attr rmsd >= 1.591494 and attr rmsd <= 1.671494 ) and bondedto ( attr rmsd >= 40.22182 and attr rmsd <= 41.82182 )) 3.0 3.0 0.5999999 peak 627 ppm1 1.040652 ppm2 1.631494 volume 26499998 weight 1.0 REMARK dnoe: 2.054473 position 1.647884 0.6719079 ASSI { 628 } ( attr rmsd >= 0.6119079 and attr rmsd <= 0.7319079 ) (( attr rmsd >= 1.607884 and attr rmsd <= 1.687884 ) and bondedto ( attr rmsd >= 40.19251 and attr rmsd <= 41.79251 )) 2.5 2.5 0.2 peak 628 ppm1 0.6719079 ppm2 1.647884 volume 101000000 weight 1.0 REMARK dnoe: 2.682145 position 1.583588 1.907379 ASSI { 629 } ( attr rmsd >= 1.847379 and attr rmsd <= 1.967379 ) (( attr rmsd >= 1.543588 and attr rmsd <= 1.623588 ) and bondedto ( attr rmsd >= 40.37035 and attr rmsd <= 41.97035 )) 3.0 3.0 0.5999999 peak 629 ppm1 1.907379 ppm2 1.583588 volume 20400000 weight 1.0 REMARK dnoe: 3.054584 position 2.853011 0.2875023 ASSI { 630 } ( attr rmsd >= 0.2275023 and attr rmsd <= 0.3475023 ) (( attr rmsd >= 2.813011 and attr rmsd <= 2.893011 ) and bondedto ( attr rmsd >= 40.41169 and attr rmsd <= 42.01169 )) 3.6 3.6 1.4 peak 630 ppm1 0.2875023 ppm2 2.853011 volume 9350000 weight 1.0 REMARK dnoe: 3.102885 position 2.500833 0.2711973 ASSI { 631 } ( attr rmsd >= 0.2111973 and attr rmsd <= 0.3311973 ) (( attr rmsd >= 2.460833 and attr rmsd <= 2.540833 ) and bondedto ( attr rmsd >= 40.50531 and attr rmsd <= 42.10531 )) 3.6 3.6 1.4 peak 631 ppm1 0.2711973 ppm2 2.500833 volume 8510000 weight 1.0 REMARK dnoe: 2.515169 position 2.500833 0.6027131 ASSI { 632 } ( attr rmsd >= 0.5427131 and attr rmsd <= 0.6627131 ) (( attr rmsd >= 2.460833 and attr rmsd <= 2.540833 ) and bondedto ( attr rmsd >= 40.43028 and attr rmsd <= 42.03028 )) 3.0 3.0 0.5999999 peak 632 ppm1 0.6027131 ppm2 2.500833 volume 30000002 weight 1.0 REMARK dnoe: 2.536763 position 2.853011 0.6002212 ASSI { 633 } ( attr rmsd >= 0.5402212 and attr rmsd <= 0.6602212 ) (( attr rmsd >= 2.813011 and attr rmsd <= 2.893011 ) and bondedto ( attr rmsd >= 40.36160 and attr rmsd <= 41.96160 )) 3.0 3.0 0.5999999 peak 633 ppm1 0.6002212 ppm2 2.853011 volume 28500000 weight 1.0 REMARK dnoe: 3.179602 position 2.853011 0.8196633 ASSI { 634 } ( attr rmsd >= 0.7596633 and attr rmsd <= 0.8796633 ) (( attr rmsd >= 2.813011 and attr rmsd <= 2.893011 ) and bondedto ( attr rmsd >= 40.37406 and attr rmsd <= 41.97406 )) 3.6 3.6 1.4 peak 634 ppm1 0.8196633 ppm2 2.853011 volume 7350000 weight 1.0 REMARK dnoe: 3.102278 position 2.500833 0.8068814 ASSI { 635 } ( attr rmsd >= 0.7468814 and attr rmsd <= 0.8668814 ) (( attr rmsd >= 2.460833 and attr rmsd <= 2.540833 ) and bondedto ( attr rmsd >= 40.23473 and attr rmsd <= 41.83473 )) 3.6 3.6 1.4 peak 635 ppm1 0.8068814 ppm2 2.500833 volume 8520000 weight 1.0 REMARK dnoe: 3.467425 position 2.500833 0.9978807 ASSI { 636 } ( attr rmsd >= 0.9378807 and attr rmsd <= 1.057881 ) (( attr rmsd >= 2.460833 and attr rmsd <= 2.540833 ) and bondedto ( attr rmsd >= 40.40775 and attr rmsd <= 42.00775 )) 3.6 3.6 1.4 peak 636 ppm1 0.9978807 ppm2 2.500833 volume 4370000 weight 1.0 REMARK dnoe: 3.479472 position 2.853011 0.9915648 ASSI { 637 } ( attr rmsd >= 0.9315648 and attr rmsd <= 1.051565 ) (( attr rmsd >= 2.813011 and attr rmsd <= 2.893011 ) and bondedto ( attr rmsd >= 40.37406 and attr rmsd <= 41.97406 )) 3.6 3.6 1.4 peak 637 ppm1 0.9915648 ppm2 2.853011 volume 4280000 weight 1.0 REMARK dnoe: 3.5293 position 2.855637 1.416593 ASSI { 644 } ( attr rmsd >= 4.295272 and attr rmsd <= 4.415272 ) (( attr rmsd >= 2.808532 and attr rmsd <= 2.888532 ) and bondedto ( attr rmsd >= 40.36728 and attr rmsd <= 41.96728 )) 3.0 3.0 0.5999999 peak 644 ppm1 4.355272 ppm2 2.848532 volume 17700000 weight 1.0 REMARK dnoe: 2.873195 position 2.496144 4.352265 ASSI { 645 } ( attr rmsd >= 4.292265 and attr rmsd <= 4.412265 ) (( attr rmsd >= 2.456144 and attr rmsd <= 2.536144 ) and bondedto ( attr rmsd >= 40.41191 and attr rmsd <= 42.01191 )) 3.0 3.0 0.5999999 peak 645 ppm1 4.352265 ppm2 2.496144 volume 13500001 weight 1.0 REMARK dnoe: 2.902597 position 1.647041 4.735166 ASSI { 648 } ( attr rmsd >= 4.675166 and attr rmsd <= 4.795166 ) (( attr rmsd >= 1.607041 and attr rmsd <= 1.687041 ) and bondedto ( attr rmsd >= 40.23188 and attr rmsd <= 41.83188 )) 3.0 3.0 0.5999999 peak 648 ppm1 4.735166 ppm2 1.647041 volume 12700000 weight 1.0 REMARK dnoe: 3.388208 position 1.632362 9.875744 ASSI { 649 } ( attr rmsd >= 9.815743 and attr rmsd <= 9.935744 ) (( attr rmsd >= 1.592362 and attr rmsd <= 1.672362 ) and bondedto ( attr rmsd >= 40.20869 and attr rmsd <= 41.80869 )) 3.6 3.6 1.4 peak 649 ppm1 9.875744 ppm2 1.632362 volume 0.502e+07 weight 1.0 REMARK dnoe: 2.898805 position 1.642819 9.210908 ASSI { 650 } ( attr rmsd >= 9.150908 and attr rmsd <= 9.270908 ) (( attr rmsd >= 1.602819 and attr rmsd <= 1.682819 ) and bondedto ( attr rmsd >= 40.27804 and attr rmsd <= 41.87804 )) 3.0 3.0 0.5999999 peak 650 ppm1 9.210908 ppm2 1.642819 volume 12800001 weight 1.0 REMARK dnoe: 3.216375 position 2.850384 7.875801 ASSI { 651 } ( attr rmsd >= 7.815801 and attr rmsd <= 7.935801 ) (( attr rmsd >= 2.810384 and attr rmsd <= 2.890384 ) and bondedto ( attr rmsd >= 40.41322 and attr rmsd <= 42.01322 )) 3.6 3.6 1.4 peak 651 ppm1 7.875801 ppm2 2.850384 volume 6860000 weight 1.0 REMARK dnoe: 3.220299 position 2.497222 7.878271 ASSI { 652 } ( attr rmsd >= 7.818271 and attr rmsd <= 7.938271 ) (( attr rmsd >= 2.457222 and attr rmsd <= 2.537222 ) and bondedto ( attr rmsd >= 40.36466 and attr rmsd <= 41.96466 )) 3.6 3.6 1.4 peak 652 ppm1 7.878271 ppm2 2.497222 volume 6810000 weight 1.0 REMARK dnoe: 2.770357 position 2.849024 6.723079 ASSI { 653 } ( attr rmsd >= 6.663079 and attr rmsd <= 6.783079 ) (( attr rmsd >= 2.809024 and attr rmsd <= 2.889024 ) and bondedto ( attr rmsd >= 40.36816 and attr rmsd <= 41.96816 )) 3.0 3.0 0.5999999 peak 653 ppm1 6.723079 ppm2 2.849024 volume 16800000 weight 1.0 REMARK dnoe: 2.731149 position 2.495089 6.721747 ASSI { 654 } ( attr rmsd >= 6.661747 and attr rmsd <= 6.781747 ) (( attr rmsd >= 2.455089 and attr rmsd <= 2.535089 ) and bondedto ( attr rmsd >= 40.35241 and attr rmsd <= 41.95241 )) 3.0 3.0 0.5999999 peak 654 ppm1 6.721747 ppm2 2.495089 volume 18300000 weight 1.0 REMARK dnoe: 3.088536 position 3.315725 8.587598 ASSI { 655 } ( attr rmsd >= 8.527597 and attr rmsd <= 8.647598 ) (( attr rmsd >= 3.275725 and attr rmsd <= 3.355725 ) and bondedto ( attr rmsd >= 39.19351 and attr rmsd <= 40.79351 )) 3.6 3.6 1.4 peak 655 ppm1 8.587598 ppm2 3.315725 volume 8750000 weight 1.0 REMARK dnoe: 2.996096 position 3.131981 8.587318 ASSI { 656 } ( attr rmsd >= 8.527318 and attr rmsd <= 8.647319 ) (( attr rmsd >= 3.091981 and attr rmsd <= 3.171981 ) and bondedto ( attr rmsd >= 39.17054 and attr rmsd <= 40.77054 )) 3.0 3.0 0.5999999 peak 656 ppm1 8.587318 ppm2 3.131981 volume 10500000 weight 1.0 REMARK dnoe: 2.726206 position 3.318188 6.914831 ASSI { 657 } ( attr rmsd >= 6.854831 and attr rmsd <= 6.974831 ) (( attr rmsd >= 3.278188 and attr rmsd <= 3.358188 ) and bondedto ( attr rmsd >= 39.19351 and attr rmsd <= 40.79351 )) 3.0 3.0 0.5999999 peak 657 ppm1 6.914831 ppm2 3.318188 volume 18500000 weight 1.0 REMARK dnoe: 2.7872 position 3.134419 6.917967 ASSI { 658 } ( attr rmsd >= 6.857967 and attr rmsd <= 6.977967 ) (( attr rmsd >= 3.094419 and attr rmsd <= 3.174419 ) and bondedto ( attr rmsd >= 39.17054 and attr rmsd <= 40.77054 )) 3.0 3.0 0.5999999 peak 658 ppm1 6.917967 ppm2 3.134419 volume 16200000 weight 1.0 REMARK dnoe: 3.31336 position 2.060958 9.232347 ASSI { 659 } ( attr rmsd >= 9.172346 and attr rmsd <= 9.292347 ) (( attr rmsd >= 2.020958 and attr rmsd <= 2.100958 ) and bondedto ( attr rmsd >= 39.49821 and attr rmsd <= 41.09821 )) 3.6 3.6 1.4 peak 659 ppm1 9.232347 ppm2 2.060958 volume 5740000 weight 1.0 REMARK dnoe: 2.986689 position 2.071159 9.039178 ASSI { 660 } ( attr rmsd >= 8.979177 and attr rmsd <= 9.099178 ) (( attr rmsd >= 2.031159 and attr rmsd <= 2.111159 ) and bondedto ( attr rmsd >= 39.49340 and attr rmsd <= 41.09340 )) 3.0 3.0 0.5999999 peak 660 ppm1 9.039178 ppm2 2.071159 volume 10700000 weight 1.0 REMARK dnoe: 2.951012 position 1.683621 9.00775 ASSI { 661 } ( attr rmsd >= 8.947749 and attr rmsd <= 9.06775 ) (( attr rmsd >= 1.643621 and attr rmsd <= 1.723621 ) and bondedto ( attr rmsd >= 39.35516 and attr rmsd <= 40.95516 )) 3.0 3.0 0.5999999 peak 661 ppm1 9.00775 ppm2 1.683621 volume 11500000 weight 1.0 REMARK dnoe: 3.384845 position 1.683621 8.623816 ASSI { 662 } ( attr rmsd >= 8.563815 and attr rmsd <= 8.683816 ) (( attr rmsd >= 1.643621 and attr rmsd <= 1.723621 ) and bondedto ( attr rmsd >= 39.44747 and attr rmsd <= 41.04747 )) 3.6 3.6 1.4 peak 662 ppm1 8.623816 ppm2 1.683621 volume 5050000 weight 1.0 REMARK dnoe: 3.206327 position 0.8541205 9.236752 ASSI { 663 } ( attr rmsd >= 9.176751 and attr rmsd <= 9.296752 ) (( attr rmsd >= 0.8141205 and attr rmsd <= 0.8941205 ) and bondedto ( attr rmsd >= 39.51659 and attr rmsd <= 41.11659 )) 3.6 3.6 1.4 peak 663 ppm1 9.236752 ppm2 0.8541205 volume 6990000 weight 1.0 REMARK dnoe: 3.121501 position 0.8575203 9.039178 ASSI { 664 } ( attr rmsd >= 8.979177 and attr rmsd <= 9.099178 ) (( attr rmsd >= 0.8175203 and attr rmsd <= 0.8975203 ) and bondedto ( attr rmsd >= 39.49340 and attr rmsd <= 41.09340 )) 3.6 3.6 1.4 peak 664 ppm1 9.039178 ppm2 0.8575203 volume 8210000 weight 1.0 REMARK dnoe: 3.05025 position 0.8541205 6.881555 ASSI { 665 } ( attr rmsd >= 6.821555 and attr rmsd <= 6.941555 ) (( attr rmsd >= 0.8141205 and attr rmsd <= 0.8941205 ) and bondedto ( attr rmsd >= 39.47044 and attr rmsd <= 41.07044 )) 3.6 3.6 1.4 peak 665 ppm1 6.881555 ppm2 0.8541205 volume 9430000 weight 1.0 REMARK dnoe: 3.049711 position 0.8541205 6.576204 ASSI { 666 } ( attr rmsd >= 6.516204 and attr rmsd <= 6.636204 ) (( attr rmsd >= 0.8141205 and attr rmsd <= 0.8941205 ) and bondedto ( attr rmsd >= 39.42428 and attr rmsd <= 41.02428 )) 3.6 3.6 1.4 peak 666 ppm1 6.576204 ppm2 0.8541205 volume 9440000 weight 1.0 REMARK dnoe: 3.153681 position 1.683621 6.85236 ASSI { 667 } ( attr rmsd >= 6.79236 and attr rmsd <= 6.91236 ) (( attr rmsd >= 1.643621 and attr rmsd <= 1.723621 ) and bondedto ( attr rmsd >= 39.42428 and attr rmsd <= 41.02428 )) 3.6 3.6 1.4 peak 667 ppm1 6.85236 ppm2 1.683621 volume 7720000 weight 1.0 REMARK dnoe: 2.996096 position 2.067477 6.89279 ASSI { 668 } ( attr rmsd >= 6.83279 and attr rmsd <= 6.95279 ) (( attr rmsd >= 2.027477 and attr rmsd <= 2.107477 ) and bondedto ( attr rmsd >= 39.49340 and attr rmsd <= 41.09340 )) 3.0 3.0 0.5999999 peak 668 ppm1 6.89279 ppm2 2.067477 volume 10500000 weight 1.0 REMARK dnoe: 3.177444 position 2.074558 6.753584 ASSI { 669 } ( attr rmsd >= 6.693584 and attr rmsd <= 6.813584 ) (( attr rmsd >= 2.034558 and attr rmsd <= 2.114558 ) and bondedto ( attr rmsd >= 39.44747 and attr rmsd <= 41.04747 )) 3.6 3.6 1.4 peak 669 ppm1 6.753584 ppm2 2.074558 volume 7380000 weight 1.0 REMARK dnoe: 2.810826 position 2.074558 6.57846 ASSI { 670 } ( attr rmsd >= 6.51846 and attr rmsd <= 6.63846 ) (( attr rmsd >= 2.034558 and attr rmsd <= 2.114558 ) and bondedto ( attr rmsd >= 39.47044 and attr rmsd <= 41.07044 )) 3.0 3.0 0.5999999 peak 670 ppm1 6.57846 ppm2 2.074558 volume 15400000 weight 1.0 REMARK dnoe: 3.202521 position 2.068649 6.434829 ASSI { 671 } ( attr rmsd >= 6.374829 and attr rmsd <= 6.494829 ) (( attr rmsd >= 2.028649 and attr rmsd <= 2.108649 ) and bondedto ( attr rmsd >= 39.53956 and attr rmsd <= 41.13956 )) 3.6 3.6 1.4 peak 671 ppm1 6.434829 ppm2 2.068649 volume 7040000 weight 1.0 REMARK dnoe: 3.813331 position 0.858341 6.422928 ASSI { 672 } ( attr rmsd >= 6.362928 and attr rmsd <= 6.482928 ) (( attr rmsd >= 0.818341 and attr rmsd <= 0.898341 ) and bondedto ( attr rmsd >= 39.56275 and attr rmsd <= 41.16275 )) 4.2 4.2 1.8 peak 672 ppm1 6.422928 ppm2 0.858341 volume 2470000 weight 1.0 REMARK dnoe: 2.741228 position 3.308526 4.940086 ASSI { 673 } ( attr rmsd >= 4.880086 and attr rmsd <= 5.000086 ) (( attr rmsd >= 3.268526 and attr rmsd <= 3.348526 ) and bondedto ( attr rmsd >= 39.17054 and attr rmsd <= 40.77054 )) 3.0 3.0 0.5999999 peak 673 ppm1 4.940086 ppm2 3.308526 volume 17900000 weight 1.0 REMARK dnoe: 2.767618 position 3.134607 4.957423 ASSI { 674 } ( attr rmsd >= 4.897423 and attr rmsd <= 5.017423 ) (( attr rmsd >= 3.094607 and attr rmsd <= 3.174607 ) and bondedto ( attr rmsd >= 39.14735 and attr rmsd <= 40.74735 )) 3.0 3.0 0.5999999 peak 674 ppm1 4.957423 ppm2 3.134607 volume 16900000 weight 1.0 REMARK dnoe: 3.530799 position 1.681862 4.257614 ASSI { 676 } ( attr rmsd >= 4.197614 and attr rmsd <= 4.317614 ) (( attr rmsd >= 1.641862 and attr rmsd <= 1.721862 ) and bondedto ( attr rmsd >= 39.42428 and attr rmsd <= 41.02428 )) 3.6 3.6 1.4 peak 676 ppm1 4.257614 ppm2 1.681862 volume 3920000 weight 1.0 REMARK dnoe: 3.112717 position 2.069259 4.423973 ASSI { 677 } ( attr rmsd >= 4.363973 and attr rmsd <= 4.483973 ) (( attr rmsd >= 2.029259 and attr rmsd <= 2.109259 ) and bondedto ( attr rmsd >= 39.40131 and attr rmsd <= 41.00131 )) 3.6 3.6 1.4 peak 677 ppm1 4.423973 ppm2 2.069259 volume 8350000 weight 1.0 REMARK dnoe: 3.429266 position 1.667276 3.801242 ASSI { 678 } ( attr rmsd >= 3.741242 and attr rmsd <= 3.861242 ) (( attr rmsd >= 1.627276 and attr rmsd <= 1.707276 ) and bondedto ( attr rmsd >= 39.49340 and attr rmsd <= 41.09340 )) 3.6 3.6 1.4 peak 678 ppm1 3.801242 ppm2 1.667276 volume 4670000 weight 1.0 REMARK dnoe: 3.338043 position 0.8549414 4.443716 ASSI { 679 } ( attr rmsd >= 4.383716 and attr rmsd <= 4.503716 ) (( attr rmsd >= 0.8149414 and attr rmsd <= 0.8949414 ) and bondedto ( attr rmsd >= 39.49340 and attr rmsd <= 41.09340 )) 3.6 3.6 1.4 peak 679 ppm1 4.443716 ppm2 0.8549414 volume 5490000 weight 1.0 REMARK dnoe: 3.355589 position 0.8507907 4.003069 ASSI { 680 } ( attr rmsd >= 3.943069 and attr rmsd <= 4.063069 ) (( attr rmsd >= 0.8107907 and attr rmsd <= 0.8907907 ) and bondedto ( attr rmsd >= 39.37812 and attr rmsd <= 40.97812 )) 3.6 3.6 1.4 peak 680 ppm1 4.003069 ppm2 0.8507907 volume 5320000 weight 1.0 REMARK dnoe: 2.505518 position 3.312372 3.132711 ASSI { 681 } ( attr rmsd >= 3.072711 and attr rmsd <= 3.192711 ) (( attr rmsd >= 3.272372 and attr rmsd <= 3.352372 ) and bondedto ( attr rmsd >= 39.17054 and attr rmsd <= 40.77054 )) 3.0 3.0 0.5999999 peak 681 ppm1 3.132711 ppm2 3.312372 volume 30700002 weight 1.0 REMARK dnoe: 2.437638 position 3.136014 3.304227 ASSI { 682 } ( attr rmsd >= 3.244227 and attr rmsd <= 3.364227 ) (( attr rmsd >= 3.096014 and attr rmsd <= 3.176014 ) and bondedto ( attr rmsd >= 39.17054 and attr rmsd <= 40.77054 )) 2.5 2.5 0.2 peak 682 ppm1 3.304227 ppm2 3.136014 volume 36200000 weight 1.0 REMARK dnoe: 2.707039 position 1.683058 2.630991 ASSI { 683 } ( attr rmsd >= 2.570991 and attr rmsd <= 2.690991 ) (( attr rmsd >= 1.643058 and attr rmsd <= 1.723058 ) and bondedto ( attr rmsd >= 39.41334 and attr rmsd <= 41.01334 )) 3.0 3.0 0.5999999 peak 683 ppm1 2.630991 ppm2 1.683058 volume 19300000 weight 1.0 REMARK dnoe: 2.636752 position 0.8536282 2.059797 ASSI { 684 } ( attr rmsd >= 1.999797 and attr rmsd <= 2.119797 ) (( attr rmsd >= 0.8136282 and attr rmsd <= 0.8936282 ) and bondedto ( attr rmsd >= 39.45753 and attr rmsd <= 41.05753 )) 3.0 3.0 0.5999999 peak 684 ppm1 2.059797 ppm2 0.8536282 volume 22600000 weight 1.0 REMARK dnoe: 2.515169 position 2.069212 0.8426063 ASSI { 685 } ( attr rmsd >= 0.7826063 and attr rmsd <= 0.9026063 ) (( attr rmsd >= 2.029212 and attr rmsd <= 2.109212 ) and bondedto ( attr rmsd >= 39.39475 and attr rmsd <= 40.99475 )) 3.0 3.0 0.5999999 peak 685 ppm1 0.8426063 ppm2 2.069212 volume 30000002 weight 1.0 REMARK dnoe: 2.671343 position 1.680431 0.9896965 ASSI { 686 } ( attr rmsd >= 0.9296965 and attr rmsd <= 1.049696 ) (( attr rmsd >= 1.640431 and attr rmsd <= 1.720431 ) and bondedto ( attr rmsd >= 39.28582 and attr rmsd <= 40.88582 )) 3.0 3.0 0.5999999 peak 686 ppm1 0.9896965 ppm2 1.680431 volume 20900000 weight 1.0 REMARK dnoe: 2.597992 position 1.680431 0.2705312 ASSI { 688 } ( attr rmsd >= 0.2105312 and attr rmsd <= 0.3305312 ) (( attr rmsd >= 1.640431 and attr rmsd <= 1.720431 ) and bondedto ( attr rmsd >= 39.40131 and attr rmsd <= 41.00131 )) 3.0 3.0 0.5999999 peak 688 ppm1 0.2705312 ppm2 1.680431 volume 24700000 weight 1.0 REMARK dnoe: 2.411697 position 1.683058 0.5941629 ASSI { 689 } ( attr rmsd >= 0.5341629 and attr rmsd <= 0.6541629 ) (( attr rmsd >= 1.643058 and attr rmsd <= 1.723058 ) and bondedto ( attr rmsd >= 39.33197 and attr rmsd <= 40.93197 )) 2.5 2.5 0.2 peak 689 ppm1 0.5941629 ppm2 1.683058 volume 38600000 weight 1.0 REMARK dnoe: 2.91812 position 1.903077 9.870072 ASSI { 690 } ( attr rmsd >= 9.810072 and attr rmsd <= 9.930073 ) (( attr rmsd >= 1.863077 and attr rmsd <= 1.943077 ) and bondedto ( attr rmsd >= 38.77833 and attr rmsd <= 40.37833 )) 3.0 3.0 0.5999999 peak 690 ppm1 9.870072 ppm2 1.903077 volume 12300000 weight 1.0 REMARK dnoe: 3.175297 position 1.906548 9.203131 ASSI { 691 } ( attr rmsd >= 9.14313 and attr rmsd <= 9.263131 ) (( attr rmsd >= 1.866548 and attr rmsd <= 1.946548 ) and bondedto ( attr rmsd >= 38.75515 and attr rmsd <= 40.35515 )) 3.6 3.6 1.4 peak 691 ppm1 9.203131 ppm2 1.906548 volume 7410000 weight 1.0 REMARK dnoe: 2.421199 position 2.719189 4.53392 ASSI { 692 } ( attr rmsd >= 4.47392 and attr rmsd <= 4.59392 ) (( attr rmsd >= 2.679189 and attr rmsd <= 2.759189 ) and bondedto ( attr rmsd >= 38.40909 and attr rmsd <= 40.00909 )) 2.5 2.5 0.2 peak 692 ppm1 4.53392 ppm2 2.719189 volume 37700000 weight 1.0 REMARK dnoe: 2.577532 position 1.898364 1.642395 ASSI { 693 } ( attr rmsd >= 1.582395 and attr rmsd <= 1.702395 ) (( attr rmsd >= 1.858364 and attr rmsd <= 1.938364 ) and bondedto ( attr rmsd >= 38.77833 and attr rmsd <= 40.37833 )) 3.0 3.0 0.5999999 peak 693 ppm1 1.642395 ppm2 1.898364 volume 25900000 weight 1.0 REMARK dnoe: 2.743789 position 1.89942 1.37292 ASSI { 694 } ( attr rmsd >= 1.31292 and attr rmsd <= 1.43292 ) (( attr rmsd >= 1.85942 and attr rmsd <= 1.93942 ) and bondedto ( attr rmsd >= 38.77833 and attr rmsd <= 40.37833 )) 3.0 3.0 0.5999999 peak 694 ppm1 1.37292 ppm2 1.89942 volume 17800000 weight 1.0 REMARK dnoe: 2.855832 position 1.897567 1.004669 ASSI { 695 } ( attr rmsd >= 0.9446689 and attr rmsd <= 1.064669 ) (( attr rmsd >= 1.857567 and attr rmsd <= 1.937567 ) and bondedto ( attr rmsd >= 38.70899 and attr rmsd <= 40.30899 )) 3.0 3.0 0.5999999 peak 695 ppm1 1.004669 ppm2 1.897567 volume 14000000 weight 1.0 REMARK dnoe: 2.217365 position 1.89881 0.6640453 ASSI { 696 } ( attr rmsd >= 0.6040453 and attr rmsd <= 0.7240453 ) (( attr rmsd >= 1.85881 and attr rmsd <= 1.93881 ) and bondedto ( attr rmsd >= 38.71883 and attr rmsd <= 40.31883 )) 2.5 2.5 0.2 peak 696 ppm1 0.6640453 ppm2 1.89881 volume 63900000 weight 1.0 REMARK dnoe: 3.068413 position 1.630345 7.942052 ASSI { 697 } ( attr rmsd >= 7.882052 and attr rmsd <= 8.002052 ) (( attr rmsd >= 1.590345 and attr rmsd <= 1.670345 ) and bondedto ( attr rmsd >= 37.59668 and attr rmsd <= 39.19668 )) 3.6 3.6 1.4 peak 697 ppm1 7.942052 ppm2 1.630345 volume 9100000 weight 1.0 REMARK dnoe: 2.842455 position 1.208807 8.056961 ASSI { 698 } ( attr rmsd >= 7.996961 and attr rmsd <= 8.116961 ) (( attr rmsd >= 1.168807 and attr rmsd <= 1.248807 ) and bondedto ( attr rmsd >= 37.62008 and attr rmsd <= 39.22008 )) 3.0 3.0 0.5999999 peak 698 ppm1 8.056961 ppm2 1.208807 volume 14399999 weight 1.0 REMARK dnoe: 3.507336 position 1.630345 4.55407 ASSI { 700 } ( attr rmsd >= 4.49407 and attr rmsd <= 4.61407 ) (( attr rmsd >= 1.590345 and attr rmsd <= 1.670345 ) and bondedto ( attr rmsd >= 37.71677 and attr rmsd <= 39.31677 )) 3.6 3.6 1.4 peak 700 ppm1 4.55407 ppm2 1.630345 volume 4080000 weight 1.0 REMARK dnoe: 3.221087 position 1.630345 3.997398 ASSI { 701 } ( attr rmsd >= 3.937398 and attr rmsd <= 4.057398 ) (( attr rmsd >= 1.590345 and attr rmsd <= 1.670345 ) and bondedto ( attr rmsd >= 37.62446 and attr rmsd <= 39.22446 )) 3.6 3.6 1.4 peak 701 ppm1 3.997398 ppm2 1.630345 volume 6800000 weight 1.0 REMARK dnoe: 3.205563 position 1.636113 3.649469 ASSI { 702 } ( attr rmsd >= 3.589469 and attr rmsd <= 3.709469 ) (( attr rmsd >= 1.596113 and attr rmsd <= 1.676113 ) and bondedto ( attr rmsd >= 37.71677 and attr rmsd <= 39.31677 )) 3.6 3.6 1.4 peak 702 ppm1 3.649469 ppm2 1.636113 volume 7000000 weight 1.0 REMARK dnoe: 3.338043 position 1.216192 3.734776 ASSI { 703 } ( attr rmsd >= 3.674776 and attr rmsd <= 3.794776 ) (( attr rmsd >= 1.176192 and attr rmsd <= 1.256192 ) and bondedto ( attr rmsd >= 37.71677 and attr rmsd <= 39.31677 )) 3.6 3.6 1.4 peak 703 ppm1 3.734776 ppm2 1.216192 volume 5490000 weight 1.0 REMARK dnoe: 2.538249 position 1.628891 1.275197 ASSI { 704 } ( attr rmsd >= 1.215197 and attr rmsd <= 1.335197 ) (( attr rmsd >= 1.588891 and attr rmsd <= 1.668891 ) and bondedto ( attr rmsd >= 37.53237 and attr rmsd <= 39.13237 )) 3.0 3.0 0.5999999 peak 704 ppm1 1.275197 ppm2 1.628891 volume 28400000 weight 1.0 REMARK dnoe: 2.634812 position 1.627812 0.9721882 ASSI { 705 } ( attr rmsd >= 0.9121882 and attr rmsd <= 1.032188 ) (( attr rmsd >= 1.587812 and attr rmsd <= 1.667812 ) and bondedto ( attr rmsd >= 37.57830 and attr rmsd <= 39.17830 )) 3.0 3.0 0.5999999 peak 705 ppm1 0.9721882 ppm2 1.627812 volume 22700000 weight 1.0 REMARK dnoe: 2.399423 position 1.629078 0.6669025 ASSI { 706 } ( attr rmsd >= 0.6069025 and attr rmsd <= 0.7269025 ) (( attr rmsd >= 1.589078 and attr rmsd <= 1.669078 ) and bondedto ( attr rmsd >= 37.57830 and attr rmsd <= 39.17830 )) 2.5 2.5 0.2 peak 706 ppm1 0.6669025 ppm2 1.629078 volume 39800000 weight 1.0 REMARK dnoe: 2.492169 position 1.628305 0.3324437 ASSI { 707 } ( attr rmsd >= 0.2724437 and attr rmsd <= 0.3924437 ) (( attr rmsd >= 1.588305 and attr rmsd <= 1.668305 ) and bondedto ( attr rmsd >= 37.57830 and attr rmsd <= 39.17830 )) 2.5 2.5 0.2 peak 707 ppm1 0.3324437 ppm2 1.628305 volume 31700000 weight 1.0 REMARK dnoe: 2.608662 position 1.210893 1.03279 ASSI { 708 } ( attr rmsd >= 0.9727899 and attr rmsd <= 1.09279 ) (( attr rmsd >= 1.170893 and attr rmsd <= 1.250893 ) and bondedto ( attr rmsd >= 37.57830 and attr rmsd <= 39.17830 )) 3.0 3.0 0.5999999 peak 708 ppm1 1.03279 ppm2 1.210893 volume 24100000 weight 1.0 REMARK dnoe: 2.682145 position 1.209533 0.4199839 ASSI { 709 } ( attr rmsd >= 0.3599839 and attr rmsd <= 0.4799839 ) (( attr rmsd >= 1.169533 and attr rmsd <= 1.249533 ) and bondedto ( attr rmsd >= 37.64764 and attr rmsd <= 39.24764 )) 3.0 3.0 0.5999999 peak 709 ppm1 0.4199839 ppm2 1.209533 volume 20400000 weight 1.0 REMARK dnoe: 2.58762 position 1.210096 0.1663423 ASSI { 710 } ( attr rmsd >= 0.1063423 and attr rmsd <= 0.2263423 ) (( attr rmsd >= 1.170096 and attr rmsd <= 1.250096 ) and bondedto ( attr rmsd >= 37.57830 and attr rmsd <= 39.17830 )) 3.0 3.0 0.5999999 peak 710 ppm1 0.1663423 ppm2 1.210096 volume 25300000 weight 1.0 REMARK dnoe: 2.910286 position 1.210096 -0.0379124 ASSI { 711 } ( attr rmsd >= -0.0979124 and attr rmsd <= 0.0220876 ) (( attr rmsd >= 1.170096 and attr rmsd <= 1.250096 ) and bondedto ( attr rmsd >= 37.57830 and attr rmsd <= 39.17830 )) 3.0 3.0 0.5999999 peak 711 ppm1 -0.0379124 ppm2 1.210096 volume 12500000 weight 1.0 REMARK dnoe: 2.773115 position 1.723577 8.351786 ASSI { 712 } ( attr rmsd >= 8.291785 and attr rmsd <= 8.411786 ) (( attr rmsd >= 1.683577 and attr rmsd <= 1.763577 ) and bondedto ( attr rmsd >= 37.07082 and attr rmsd <= 38.67082 )) 3.0 3.0 0.5999999 peak 712 ppm1 8.351786 ppm2 1.723577 volume 16700000 weight 1.0 REMARK dnoe: 3.349323 position 1.722405 7.693652 ASSI { 713 } ( attr rmsd >= 7.633652 and attr rmsd <= 7.753652 ) (( attr rmsd >= 1.682405 and attr rmsd <= 1.762405 ) and bondedto ( attr rmsd >= 37.02467 and attr rmsd <= 38.62467 )) 3.6 3.6 1.4 peak 713 ppm1 7.693652 ppm2 1.722405 volume 5380000 weight 1.0 REMARK dnoe: 3.277258 position 1.725219 4.255208 ASSI { 714 } ( attr rmsd >= 4.195208 and attr rmsd <= 4.315208 ) (( attr rmsd >= 1.685219 and attr rmsd <= 1.765219 ) and bondedto ( attr rmsd >= 37.11697 and attr rmsd <= 38.71697 )) 3.6 3.6 1.4 peak 714 ppm1 4.255208 ppm2 1.725219 volume 6130000 weight 1.0 REMARK dnoe: 2.986689 position 1.725195 4.731407 ASSI { 715 } ( attr rmsd >= 4.671407 and attr rmsd <= 4.791407 ) (( attr rmsd >= 1.685195 and attr rmsd <= 1.765195 ) and bondedto ( attr rmsd >= 37.09379 and attr rmsd <= 38.69379 )) 3.0 3.0 0.5999999 peak 715 ppm1 4.731407 ppm2 1.725195 volume 10700000 weight 1.0 REMARK dnoe: 1.959912 position 1.96395 1.770559 ASSI { 716 } ( attr rmsd >= 1.710559 and attr rmsd <= 1.830559 ) (( attr rmsd >= 1.92395 and attr rmsd <= 2.00395 ) and bondedto ( attr rmsd >= 36.54015 and attr rmsd <= 38.14015 )) 2.5 2.5 0.2 peak 716 ppm1 1.770559 ppm2 1.96395 volume 134000000 weight 1.0 REMARK dnoe: 2.511001 position 1.728384 0.623487 ASSI { 717 } ( attr rmsd >= 0.563487 and attr rmsd <= 0.683487 ) (( attr rmsd >= 1.688384 and attr rmsd <= 1.768384 ) and bondedto ( attr rmsd >= 37.05944 and attr rmsd <= 38.65944 )) 3.0 3.0 0.5999999 peak 717 ppm1 0.623487 ppm2 1.728384 volume 30300000 weight 1.0 REMARK dnoe: 2.323251 position 1.728384 0.7559683 ASSI { 718 } ( attr rmsd >= 0.6959683 and attr rmsd <= 0.8159683 ) (( attr rmsd >= 1.688384 and attr rmsd <= 1.768384 ) and bondedto ( attr rmsd >= 37.07038 and attr rmsd <= 38.67038 )) 2.5 2.5 0.2 peak 718 ppm1 0.7559683 ppm2 1.728384 volume 48300000 weight 1.0 REMARK dnoe: 2.716504 position 1.725195 0.8788042 ASSI { 719 } ( attr rmsd >= 0.8188042 and attr rmsd <= 0.9388042 ) (( attr rmsd >= 1.685195 and attr rmsd <= 1.765195 ) and bondedto ( attr rmsd >= 37.02467 and attr rmsd <= 38.62467 )) 3.0 3.0 0.5999999 peak 719 ppm1 0.8788042 ppm2 1.725195 volume 18900000 weight 1.0 REMARK dnoe: 2.704708 position 1.725195 1.089933 ASSI { 720 } ( attr rmsd >= 1.029933 and attr rmsd <= 1.149933 ) (( attr rmsd >= 1.685195 and attr rmsd <= 1.765195 ) and bondedto ( attr rmsd >= 37.11697 and attr rmsd <= 38.71697 )) 3.0 3.0 0.5999999 peak 720 ppm1 1.089933 ppm2 1.725195 volume 19400000 weight 1.0 REMARK dnoe: 2.644611 position 1.725195 1.265293 ASSI { 721 } ( attr rmsd >= 1.205293 and attr rmsd <= 1.325293 ) (( attr rmsd >= 1.685195 and attr rmsd <= 1.765195 ) and bondedto ( attr rmsd >= 37.07519 and attr rmsd <= 38.67519 )) 3.0 3.0 0.5999999 peak 721 ppm1 1.265293 ppm2 1.725195 volume 22200000 weight 1.0 REMARK dnoe: 2.324054 position 1.722006 1.532448 ASSI { 722 } ( attr rmsd >= 1.472448 and attr rmsd <= 1.592448 ) (( attr rmsd >= 1.682006 and attr rmsd <= 1.762006 ) and bondedto ( attr rmsd >= 37.00148 and attr rmsd <= 38.60148 )) 2.5 2.5 0.2 peak 722 ppm1 1.532448 ppm2 1.722006 volume 48200000 weight 1.0 REMARK dnoe: 3.139606 position 1.954641 9.410328 ASSI { 723 } ( attr rmsd >= 9.350327 and attr rmsd <= 9.470328 ) (( attr rmsd >= 1.914641 and attr rmsd <= 1.994641 ) and bondedto ( attr rmsd >= 36.60292 and attr rmsd <= 38.20292 )) 3.6 3.6 1.4 peak 723 ppm1 9.410328 ppm2 1.954641 volume 7930000 weight 1.0 REMARK dnoe: 3.155728 position 1.954641 7.839173 ASSI { 724 } ( attr rmsd >= 7.779173 and attr rmsd <= 7.899173 ) (( attr rmsd >= 1.914641 and attr rmsd <= 1.994641 ) and bondedto ( attr rmsd >= 36.51258 and attr rmsd <= 38.11258 )) 3.6 3.6 1.4 peak 724 ppm1 7.839173 ppm2 1.954641 volume 7690000 weight 1.0 REMARK dnoe: 3.256348 position 2.897962 7.51131 ASSI { 725 } ( attr rmsd >= 7.45131 and attr rmsd <= 7.57131 ) (( attr rmsd >= 2.857962 and attr rmsd <= 2.937962 ) and bondedto ( attr rmsd >= 36.51258 and attr rmsd <= 38.11258 )) 3.6 3.6 1.4 peak 725 ppm1 7.51131 ppm2 2.897962 volume 6370000 weight 1.0 REMARK dnoe: 2.762197 position 2.977172 7.044885 ASSI { 726 } ( attr rmsd >= 6.984885 and attr rmsd <= 7.104885 ) (( attr rmsd >= 2.937172 and attr rmsd <= 3.017172 ) and bondedto ( attr rmsd >= 36.17375 and attr rmsd <= 37.77375 )) 3.0 3.0 0.5999999 peak 726 ppm1 7.044885 ppm2 2.977172 volume 17100000 weight 1.0 REMARK dnoe: 2.849088 position 3.202702 7.044885 ASSI { 727 } ( attr rmsd >= 6.984885 and attr rmsd <= 7.104885 ) (( attr rmsd >= 3.162702 and attr rmsd <= 3.242702 ) and bondedto ( attr rmsd >= 36.15122 and attr rmsd <= 37.75122 )) 3.0 3.0 0.5999999 peak 727 ppm1 7.044885 ppm2 3.202702 volume 14200000 weight 1.0 REMARK dnoe: 3.03437 position 2.916111 6.83135 ASSI { 728 } ( attr rmsd >= 6.77135 and attr rmsd <= 6.89135 ) (( attr rmsd >= 2.876111 and attr rmsd <= 2.956111 ) and bondedto ( attr rmsd >= 36.46752 and attr rmsd <= 38.06752 )) 3.6 3.6 1.4 peak 728 ppm1 6.83135 ppm2 2.916111 volume 9730000 weight 1.0 REMARK dnoe: 3.527806 position 1.98489 6.124989 ASSI { 729 } ( attr rmsd >= 6.064989 and attr rmsd <= 6.184989 ) (( attr rmsd >= 1.94489 and attr rmsd <= 2.02489 ) and bondedto ( attr rmsd >= 36.53533 and attr rmsd <= 38.13533 )) 3.6 3.6 1.4 peak 729 ppm1 6.124989 ppm2 1.98489 volume 3940000 weight 1.0 REMARK dnoe: 3.02869 position 1.966741 5.634268 ASSI { 730 } ( attr rmsd >= 5.574268 and attr rmsd <= 5.694268 ) (( attr rmsd >= 1.926741 and attr rmsd <= 2.006741 ) and bondedto ( attr rmsd >= 36.55786 and attr rmsd <= 38.15786 )) 3.6 3.6 1.4 peak 730 ppm1 5.634268 ppm2 1.966741 volume 9840000 weight 1.0 REMARK dnoe: 2.810826 position 3.202702 4.485176 ASSI { 733 } ( attr rmsd >= 4.425176 and attr rmsd <= 4.545176 ) (( attr rmsd >= 3.162702 and attr rmsd <= 3.242702 ) and bondedto ( attr rmsd >= 36.17375 and attr rmsd <= 37.77375 )) 3.0 3.0 0.5999999 peak 733 ppm1 4.485176 ppm2 3.202702 volume 15400000 weight 1.0 REMARK dnoe: 2.339684 position 2.904011 4.365004 ASSI { 734 } ( attr rmsd >= 4.305004 and attr rmsd <= 4.425004 ) (( attr rmsd >= 2.864011 and attr rmsd <= 2.944011 ) and bondedto ( attr rmsd >= 36.46490 and attr rmsd <= 38.06490 )) 2.5 2.5 0.2 peak 734 ppm1 4.365004 ppm2 2.904011 volume 46300000 weight 1.0 REMARK dnoe: 2.733645 position 2.979587 4.46842 ASSI { 735 } ( attr rmsd >= 4.40842 and attr rmsd <= 4.52842 ) (( attr rmsd >= 2.939587 and attr rmsd <= 3.019587 ) and bondedto ( attr rmsd >= 36.19650 and attr rmsd <= 37.79650 )) 3.0 3.0 0.5999999 peak 735 ppm1 4.46842 ppm2 2.979587 volume 18200000 weight 1.0 REMARK dnoe: 2.133199 position 3.202702 2.960767 ASSI { 736 } ( attr rmsd >= 2.900767 and attr rmsd <= 3.020767 ) (( attr rmsd >= 3.162702 and attr rmsd <= 3.242702 ) and bondedto ( attr rmsd >= 36.17375 and attr rmsd <= 37.77375 )) 2.5 2.5 0.2 peak 736 ppm1 2.960767 ppm2 3.202702 volume 80600000 weight 1.0 REMARK dnoe: 2.086681 position 2.977172 3.195461 ASSI { 737 } ( attr rmsd >= 3.135461 and attr rmsd <= 3.255461 ) (( attr rmsd >= 2.937172 and attr rmsd <= 3.017172 ) and bondedto ( attr rmsd >= 36.12869 and attr rmsd <= 37.72869 )) 2.5 2.5 0.2 peak 737 ppm1 3.195461 ppm2 2.977172 volume 92000000 weight 1.0 REMARK dnoe: 2.707039 position 1.963716 0.6919508 ASSI { 739 } ( attr rmsd >= 0.6319508 and attr rmsd <= 0.7519508 ) (( attr rmsd >= 1.923716 and attr rmsd <= 2.003716 ) and bondedto ( attr rmsd >= 36.51258 and attr rmsd <= 38.11258 )) 3.0 3.0 0.5999999 peak 739 ppm1 0.6919508 ppm2 1.963716 volume 19300000 weight 1.0 REMARK dnoe: 3.511652 position 0.8178217 1.590128 ASSI { 740 } ( attr rmsd >= 1.530128 and attr rmsd <= 1.650128 ) (( attr rmsd >= 0.7778217 and attr rmsd <= 0.8578217 ) and bondedto ( attr rmsd >= 36.59658 and attr rmsd <= 38.19658 )) 3.6 3.6 1.4 peak 740 ppm1 1.590128 ppm2 0.8178217 volume 4050000 weight 1.0 REMARK dnoe: 3.177444 position 1.606943 0.8132615 ASSI { 741 } ( attr rmsd >= 0.7532615 and attr rmsd <= 0.8732615 ) (( attr rmsd >= 1.566943 and attr rmsd <= 1.646943 ) and bondedto ( attr rmsd >= 36.59264 and attr rmsd <= 38.19264 )) 3.6 3.6 1.4 peak 741 ppm1 0.8132615 ppm2 1.606943 volume 7380000 weight 1.0 REMARK dnoe: 3.357696 position 3.782965 8.009099 ASSI { 742 } ( attr rmsd >= 7.949099 and attr rmsd <= 8.069099 ) (( attr rmsd >= 3.742965 and attr rmsd <= 3.822965 ) and bondedto ( attr rmsd >= 64.56831 and attr rmsd <= 66.16831 )) 3.6 3.6 1.4 peak 742 ppm1 8.009099 ppm2 3.782965 volume 0.53e+07 weight 1.0 REMARK dnoe: 3.930455 position 3.525967 8.009228 ASSI { 743 } ( attr rmsd >= 7.949228 and attr rmsd <= 8.069228 ) (( attr rmsd >= 3.485967 and attr rmsd <= 3.565967 ) and bondedto ( attr rmsd >= 64.58690 and attr rmsd <= 66.18690 )) 4.2 4.2 1.8 peak 743 ppm1 8.009228 ppm2 3.525967 volume 2060000 weight 1.0 REMARK dnoe: 3.591315 position 3.542757 7.583663 ASSI { 744 } ( attr rmsd >= 7.523663 and attr rmsd <= 7.643663 ) (( attr rmsd >= 3.502757 and attr rmsd <= 3.582757 ) and bondedto ( attr rmsd >= 63.97629 and attr rmsd <= 65.57629 )) 3.6 3.6 1.4 peak 744 ppm1 7.583663 ppm2 3.542757 volume 3540000 weight 1.0 REMARK dnoe: 3.581269 position 3.783669 7.606412 ASSI { 745 } ( attr rmsd >= 7.546412 and attr rmsd <= 7.666412 ) (( attr rmsd >= 3.743669 and attr rmsd <= 3.823669 ) and bondedto ( attr rmsd >= 63.95354 and attr rmsd <= 65.55354 )) 3.6 3.6 1.4 peak 745 ppm1 7.606412 ppm2 3.783669 volume 0.36e+07 weight 1.0 REMARK dnoe: 2.429869 position 3.78606 4.399139 ASSI { 746 } ( attr rmsd >= 4.339139 and attr rmsd <= 4.459139 ) (( attr rmsd >= 3.74606 and attr rmsd <= 3.82606 ) and bondedto ( attr rmsd >= 64.57442 and attr rmsd <= 66.17443 )) 2.5 2.5 0.2 peak 746 ppm1 4.399139 ppm2 3.78606 volume 36900000 weight 1.0 REMARK dnoe: 2.754202 position 3.528312 4.399548 ASSI { 747 } ( attr rmsd >= 4.339548 and attr rmsd <= 4.459548 ) (( attr rmsd >= 3.488312 and attr rmsd <= 3.568312 ) and bondedto ( attr rmsd >= 64.57442 and attr rmsd <= 66.17443 )) 3.0 3.0 0.5999999 peak 747 ppm1 4.399548 ppm2 3.528312 volume 17400000 weight 1.0 REMARK dnoe: 2.193427 position 3.789648 3.522981 ASSI { 748 } ( attr rmsd >= 3.462981 and attr rmsd <= 3.582981 ) (( attr rmsd >= 3.749648 and attr rmsd <= 3.829648 ) and bondedto ( attr rmsd >= 64.54731 and attr rmsd <= 66.14731 )) 2.5 2.5 0.2 peak 748 ppm1 3.522981 ppm2 3.789648 volume 68200000 weight 1.0 REMARK dnoe: 2.202675 position 3.529484 3.784916 ASSI { 749 } ( attr rmsd >= 3.724916 and attr rmsd <= 3.844916 ) (( attr rmsd >= 3.489484 and attr rmsd <= 3.569484 ) and bondedto ( attr rmsd >= 64.54731 and attr rmsd <= 66.14731 )) 2.5 2.5 0.2 peak 749 ppm1 3.784916 ppm2 3.529484 volume 66500004 weight 1.0 REMARK dnoe: 2.938374 position 3.529484 3.940964 ASSI { 751 } ( attr rmsd >= 3.880964 and attr rmsd <= 4.000964 ) (( attr rmsd >= 3.489484 and attr rmsd <= 3.569484 ) and bondedto ( attr rmsd >= 64.06728 and attr rmsd <= 65.66728 )) 3.0 3.0 0.5999999 peak 751 ppm1 3.940964 ppm2 3.529484 volume 11800000 weight 1.0 REMARK dnoe: 3.030232 position 3.533001 1.923319 ASSI { 753 } ( attr rmsd >= 1.863319 and attr rmsd <= 1.983319 ) (( attr rmsd >= 3.493001 and attr rmsd <= 3.573001 ) and bondedto ( attr rmsd >= 64.04453 and attr rmsd <= 65.64453 )) 3.6 3.6 1.4 peak 753 ppm1 1.923319 ppm2 3.533001 volume 9810000 weight 1.0 REMARK dnoe: 2.964042 position 3.786131 1.578249 ASSI { 754 } ( attr rmsd >= 1.518249 and attr rmsd <= 1.638249 ) (( attr rmsd >= 3.746131 and attr rmsd <= 3.826131 ) and bondedto ( attr rmsd >= 64.04453 and attr rmsd <= 65.64453 )) 3.0 3.0 0.5999999 peak 754 ppm1 1.578249 ppm2 3.786131 volume 11200000 weight 1.0 REMARK dnoe: 3.0735 position 3.533001 1.567357 ASSI { 755 } ( attr rmsd >= 1.507357 and attr rmsd <= 1.627357 ) (( attr rmsd >= 3.493001 and attr rmsd <= 3.573001 ) and bondedto ( attr rmsd >= 64.54599 and attr rmsd <= 66.14599 )) 3.6 3.6 1.4 peak 755 ppm1 1.567357 ppm2 3.533001 volume 9010000 weight 1.0 REMARK dnoe: 2.869663 position 3.786131 0.7738416 ASSI { 756 } ( attr rmsd >= 0.7138416 and attr rmsd <= 0.8338416 ) (( attr rmsd >= 3.746131 and attr rmsd <= 3.826131 ) and bondedto ( attr rmsd >= 64.02200 and attr rmsd <= 65.62201 )) 3.0 3.0 0.5999999 peak 756 ppm1 0.7738416 ppm2 3.786131 volume 13600001 weight 1.0 REMARK dnoe: 3.124681 position 3.533001 0.7694373 ASSI { 757 } ( attr rmsd >= 0.7094373 and attr rmsd <= 0.8294373 ) (( attr rmsd >= 3.493001 and attr rmsd <= 3.573001 ) and bondedto ( attr rmsd >= 64.02200 and attr rmsd <= 65.62201 )) 3.6 3.6 1.4 peak 757 ppm1 0.7694373 ppm2 3.533001 volume 8160000 weight 1.0 REMARK dnoe: 2.829504 position 3.78177 1.923319 ASSI { 758 } ( attr rmsd >= 1.863319 and attr rmsd <= 1.983319 ) (( attr rmsd >= 3.74177 and attr rmsd <= 3.82177 ) and bondedto ( attr rmsd >= 64.04453 and attr rmsd <= 65.64453 )) 3.0 3.0 0.5999999 peak 758 ppm1 1.923319 ppm2 3.78177 volume 14800000 weight 1.0 REMARK dnoe: 3.207092 position 2.213211 9.242186 ASSI { 759 } ( attr rmsd >= 9.182185 and attr rmsd <= 9.302186 ) (( attr rmsd >= 2.173211 and attr rmsd <= 2.253211 ) and bondedto ( attr rmsd >= 35.72205 and attr rmsd <= 37.32205 )) 3.6 3.6 1.4 peak 759 ppm1 9.242186 ppm2 2.213211 volume 6980000 weight 1.0 REMARK dnoe: 2.697799 position 2.206153 9.039221 ASSI { 760 } ( attr rmsd >= 8.97922 and attr rmsd <= 9.099221 ) (( attr rmsd >= 2.166153 and attr rmsd <= 2.246153 ) and bondedto ( attr rmsd >= 35.67699 and attr rmsd <= 37.27699 )) 3.0 3.0 0.5999999 peak 760 ppm1 9.039221 ppm2 2.206153 volume 19700000 weight 1.0 REMARK dnoe: 3.057863 position 2.193702 8.767126 ASSI { 761 } ( attr rmsd >= 8.707126 and attr rmsd <= 8.827127 ) (( attr rmsd >= 2.153702 and attr rmsd <= 2.233702 ) and bondedto ( attr rmsd >= 35.72205 and attr rmsd <= 37.32205 )) 3.6 3.6 1.4 peak 761 ppm1 8.767126 ppm2 2.193702 volume 9290000 weight 1.0 REMARK dnoe: 3.523349 position 2.196938 7.271545 ASSI { 762 } ( attr rmsd >= 7.211545 and attr rmsd <= 7.331545 ) (( attr rmsd >= 2.156938 and attr rmsd <= 2.236938 ) and bondedto ( attr rmsd >= 35.69952 and attr rmsd <= 37.29952 )) 3.6 3.6 1.4 peak 762 ppm1 7.271545 ppm2 2.196938 volume 0.397e+07 weight 1.0 REMARK dnoe: 2.638701 position 2.196938 6.924047 ASSI { 763 } ( attr rmsd >= 6.864047 and attr rmsd <= 6.984047 ) (( attr rmsd >= 2.156938 and attr rmsd <= 2.236938 ) and bondedto ( attr rmsd >= 35.60918 and attr rmsd <= 37.20918 )) 3.0 3.0 0.5999999 peak 763 ppm1 6.924047 ppm2 2.196938 volume 22500000 weight 1.0 REMARK dnoe: 3.549142 position 2.213211 6.602928 ASSI { 764 } ( attr rmsd >= 6.542928 and attr rmsd <= 6.662928 ) (( attr rmsd >= 2.173211 and attr rmsd <= 2.253211 ) and bondedto ( attr rmsd >= 35.72205 and attr rmsd <= 37.32205 )) 3.6 3.6 1.4 peak 764 ppm1 6.602928 ppm2 2.213211 volume 3800000 weight 1.0 REMARK dnoe: 2.866161 position 2.163265 4.567883 ASSI { 766 } ( attr rmsd >= 4.507883 and attr rmsd <= 4.627883 ) (( attr rmsd >= 2.123265 and attr rmsd <= 2.203265 ) and bondedto ( attr rmsd >= 35.56411 and attr rmsd <= 37.16411 )) 3.0 3.0 0.5999999 peak 766 ppm1 4.567883 ppm2 2.163265 volume 13699999 weight 1.0 REMARK dnoe: 3.081532 position 2.206153 5.17723 ASSI { 767 } ( attr rmsd >= 5.11723 and attr rmsd <= 5.23723 ) (( attr rmsd >= 2.166153 and attr rmsd <= 2.246153 ) and bondedto ( attr rmsd >= 35.60918 and attr rmsd <= 37.20918 )) 3.6 3.6 1.4 peak 767 ppm1 5.17723 ppm2 2.206153 volume 8870000 weight 1.0 REMARK dnoe: 2.106609 position 2.190348 1.868668 ASSI { 768 } ( attr rmsd >= 1.808668 and attr rmsd <= 1.928668 ) (( attr rmsd >= 2.150348 and attr rmsd <= 2.230348 ) and bondedto ( attr rmsd >= 35.60918 and attr rmsd <= 37.20918 )) 2.5 2.5 0.2 peak 768 ppm1 1.868668 ppm2 2.190348 volume 86900000 weight 1.0 REMARK dnoe: 2.926104 position 2.209201 1.477109 ASSI { 769 } ( attr rmsd >= 1.417109 and attr rmsd <= 1.537109 ) (( attr rmsd >= 2.169201 and attr rmsd <= 2.249201 ) and bondedto ( attr rmsd >= 35.56411 and attr rmsd <= 37.16411 )) 3.0 3.0 0.5999999 peak 769 ppm1 1.477109 ppm2 2.209201 volume 12100000 weight 1.0 REMARK dnoe: 2.733645 position 2.21293 1.239515 ASSI { 770 } ( attr rmsd >= 1.179515 and attr rmsd <= 1.299515 ) (( attr rmsd >= 2.17293 and attr rmsd <= 2.25293 ) and bondedto ( attr rmsd >= 35.76733 and attr rmsd <= 37.36733 )) 3.0 3.0 0.5999999 peak 770 ppm1 1.239515 ppm2 2.21293 volume 18200000 weight 1.0 REMARK dnoe: 2.955311 position 2.196961 0.7819617 ASSI { 771 } ( attr rmsd >= 0.7219617 and attr rmsd <= 0.8419617 ) (( attr rmsd >= 2.156961 and attr rmsd <= 2.236961 ) and bondedto ( attr rmsd >= 35.72205 and attr rmsd <= 37.32205 )) 3.0 3.0 0.5999999 peak 771 ppm1 0.7819617 ppm2 2.196961 volume 11400000 weight 1.0 REMARK dnoe: 3.0375 position 1.771155 1.369719 ASSI { 772 } ( attr rmsd >= 1.309719 and attr rmsd <= 1.429719 ) (( attr rmsd >= 1.731155 and attr rmsd <= 1.811155 ) and bondedto ( attr rmsd >= 35.60918 and attr rmsd <= 37.20918 )) 3.6 3.6 1.4 peak 772 ppm1 1.369719 ppm2 1.771155 volume 9670000 weight 1.0 REMARK dnoe: 3.322099 position 1.369641 1.756895 ASSI { 773 } ( attr rmsd >= 1.696895 and attr rmsd <= 1.816895 ) (( attr rmsd >= 1.329641 and attr rmsd <= 1.409641 ) and bondedto ( attr rmsd >= 35.72423 and attr rmsd <= 37.32423 )) 3.6 3.6 1.4 peak 773 ppm1 1.756895 ppm2 1.369641 volume 5650000 weight 1.0 REMARK dnoe: 2.781506 position 3.740945 9.084227 ASSI { 774 } ( attr rmsd >= 9.024226 and attr rmsd <= 9.144227 ) (( attr rmsd >= 3.700945 and attr rmsd <= 3.780945 ) and bondedto ( attr rmsd >= 63.34827 and attr rmsd <= 64.94827 )) 3.0 3.0 0.5999999 peak 774 ppm1 9.084227 ppm2 3.740945 volume 16400000 weight 1.0 REMARK dnoe: 2.781506 position 3.721787 8.334514 ASSI { 775 } ( attr rmsd >= 8.274513 and attr rmsd <= 8.394514 ) (( attr rmsd >= 3.681787 and attr rmsd <= 3.761787 ) and bondedto ( attr rmsd >= 63.33297 and attr rmsd <= 64.93298 )) 3.0 3.0 0.5999999 peak 775 ppm1 8.334514 ppm2 3.721787 volume 16400000 weight 1.0 REMARK dnoe: 2.832704 position 3.709008 7.900635 ASSI { 776 } ( attr rmsd >= 7.840635 and attr rmsd <= 7.960635 ) (( attr rmsd >= 3.669008 and attr rmsd <= 3.749008 ) and bondedto ( attr rmsd >= 63.26996 and attr rmsd <= 64.86996 )) 3.0 3.0 0.5999999 peak 776 ppm1 7.900635 ppm2 3.709008 volume 14700000 weight 1.0 REMARK dnoe: 2.902597 position 3.734567 6.840996 ASSI { 777 } ( attr rmsd >= 6.780996 and attr rmsd <= 6.900996 ) (( attr rmsd >= 3.694567 and attr rmsd <= 3.774567 ) and bondedto ( attr rmsd >= 63.34455 and attr rmsd <= 64.94455 )) 3.0 3.0 0.5999999 peak 777 ppm1 6.840996 ppm2 3.734567 volume 12700000 weight 1.0 REMARK dnoe: 2.731149 position 3.721787 6.681597 ASSI { 778 } ( attr rmsd >= 6.621597 and attr rmsd <= 6.741597 ) (( attr rmsd >= 3.681787 and attr rmsd <= 3.761787 ) and bondedto ( attr rmsd >= 63.32816 and attr rmsd <= 64.92816 )) 3.0 3.0 0.5999999 peak 778 ppm1 6.681597 ppm2 3.721787 volume 18300000 weight 1.0 REMARK dnoe: 2.323251 position 3.907103 4.551772 ASSI { 780 } ( attr rmsd >= 4.491772 and attr rmsd <= 4.611772 ) (( attr rmsd >= 3.867103 and attr rmsd <= 3.947103 ) and bondedto ( attr rmsd >= 63.37891 and attr rmsd <= 64.97891 )) 2.5 2.5 0.2 peak 780 ppm1 4.551772 ppm2 3.907103 volume 48300000 weight 1.0 REMARK dnoe: 2.263988 position 3.815629 4.549967 ASSI { 781 } ( attr rmsd >= 4.489967 and attr rmsd <= 4.609967 ) (( attr rmsd >= 3.775629 and attr rmsd <= 3.855629 ) and bondedto ( attr rmsd >= 63.29337 and attr rmsd <= 64.89337 )) 2.5 2.5 0.2 peak 781 ppm1 4.549967 ppm2 3.815629 volume 56400000 weight 1.0 REMARK dnoe: 2.072292 position 3.788687 4.35929 ASSI { 782 } ( attr rmsd >= 4.29929 and attr rmsd <= 4.41929 ) (( attr rmsd >= 3.748687 and attr rmsd <= 3.828687 ) and bondedto ( attr rmsd >= 63.01840 and attr rmsd <= 64.61840 )) 2.5 2.5 0.2 peak 782 ppm1 4.35929 ppm2 3.788687 volume 95900000 weight 1.0 REMARK dnoe: 1.988092 position 3.738248 4.357485 ASSI { 783 } ( attr rmsd >= 4.297485 and attr rmsd <= 4.417485 ) (( attr rmsd >= 3.698248 and attr rmsd <= 3.778248 ) and bondedto ( attr rmsd >= 63.01840 and attr rmsd <= 64.61840 )) 2.5 2.5 0.2 peak 783 ppm1 4.357485 ppm2 3.738248 volume 123000000 weight 1.0 REMARK dnoe: 2.504161 position 3.599127 4.317914 ASSI { 784 } ( attr rmsd >= 4.257914 and attr rmsd <= 4.377914 ) (( attr rmsd >= 3.559127 and attr rmsd <= 3.639127 ) and bondedto ( attr rmsd >= 63.09212 and attr rmsd <= 64.69212 )) 3.0 3.0 0.5999999 peak 784 ppm1 4.317914 ppm2 3.599127 volume 30800000 weight 1.0 REMARK dnoe: 2.823181 position 3.71834 2.186478 ASSI { 785 } ( attr rmsd >= 2.126478 and attr rmsd <= 2.246478 ) (( attr rmsd >= 3.67834 and attr rmsd <= 3.75834 ) and bondedto ( attr rmsd >= 63.35024 and attr rmsd <= 64.95024 )) 3.0 3.0 0.5999999 peak 785 ppm1 2.186478 ppm2 3.71834 volume 15000001 weight 1.0 REMARK dnoe: 2.630963 position 3.71834 1.843018 ASSI { 786 } ( attr rmsd >= 1.783018 and attr rmsd <= 1.903018 ) (( attr rmsd >= 3.67834 and attr rmsd <= 3.75834 ) and bondedto ( attr rmsd >= 63.34455 and attr rmsd <= 64.94455 )) 3.0 3.0 0.5999999 peak 786 ppm1 1.843018 ppm2 3.71834 volume 22900000 weight 1.0 REMARK dnoe: 2.938374 position 3.907103 1.553909 ASSI { 787 } ( attr rmsd >= 1.493909 and attr rmsd <= 1.613909 ) (( attr rmsd >= 3.867103 and attr rmsd <= 3.947103 ) and bondedto ( attr rmsd >= 63.45743 and attr rmsd <= 65.05743 )) 3.0 3.0 0.5999999 peak 787 ppm1 1.553909 ppm2 3.907103 volume 11800000 weight 1.0 REMARK dnoe: 2.829504 position 3.905157 1.179085 ASSI { 788 } ( attr rmsd >= 1.119085 and attr rmsd <= 1.239085 ) (( attr rmsd >= 3.865157 and attr rmsd <= 3.945157 ) and bondedto ( attr rmsd >= 63.36359 and attr rmsd <= 64.96359 )) 3.0 3.0 0.5999999 peak 788 ppm1 1.179085 ppm2 3.905157 volume 14800000 weight 1.0 REMARK dnoe: 2.914185 position 3.813683 1.193328 ASSI { 789 } ( attr rmsd >= 1.133328 and attr rmsd <= 1.253328 ) (( attr rmsd >= 3.773683 and attr rmsd <= 3.853683 ) and bondedto ( attr rmsd >= 63.23146 and attr rmsd <= 64.83147 )) 3.0 3.0 0.5999999 peak 789 ppm1 1.193328 ppm2 3.813683 volume 12400000 weight 1.0 REMARK dnoe: 2.930154 position 3.737803 1.255755 ASSI { 790 } ( attr rmsd >= 1.195755 and attr rmsd <= 1.315755 ) (( attr rmsd >= 3.697803 and attr rmsd <= 3.777803 ) and bondedto ( attr rmsd >= 63.20893 and attr rmsd <= 64.80893 )) 3.0 3.0 0.5999999 peak 790 ppm1 1.255755 ppm2 3.737803 volume 12000000 weight 1.0 REMARK dnoe: 2.442157 position 3.71834 0.6645823 ASSI { 791 } ( attr rmsd >= 0.6045823 and attr rmsd <= 0.7245823 ) (( attr rmsd >= 3.67834 and attr rmsd <= 3.75834 ) and bondedto ( attr rmsd >= 63.33602 and attr rmsd <= 64.93602 )) 2.5 2.5 0.2 peak 791 ppm1 0.6645823 ppm2 3.71834 volume 35800000 weight 1.0 REMARK dnoe: 3.364074 position 3.905157 0.6645823 ASSI { 792 } ( attr rmsd >= 0.6045823 and attr rmsd <= 0.7245823 ) (( attr rmsd >= 3.865157 and attr rmsd <= 3.945157 ) and bondedto ( attr rmsd >= 63.35747 and attr rmsd <= 64.95747 )) 3.6 3.6 1.4 peak 792 ppm1 0.6645823 ppm2 3.905157 volume 5240000 weight 1.0 REMARK dnoe: 2.656716 position 3.726125 2.017369 ASSI { 793 } ( attr rmsd >= 1.957369 and attr rmsd <= 2.077369 ) (( attr rmsd >= 3.686125 and attr rmsd <= 3.766125 ) and bondedto ( attr rmsd >= 63.33383 and attr rmsd <= 64.93383 )) 3.0 3.0 0.5999999 peak 793 ppm1 2.017369 ppm2 3.726125 volume 21600000 weight 1.0 REMARK dnoe: 2.751573 position 3.71834 0.8138843 ASSI { 794 } ( attr rmsd >= 0.7538843 and attr rmsd <= 0.8738843 ) (( attr rmsd >= 3.67834 and attr rmsd <= 3.75834 ) and bondedto ( attr rmsd >= 63.30956 and attr rmsd <= 64.90956 )) 3.0 3.0 0.5999999 peak 794 ppm1 0.8138843 ppm2 3.71834 volume 17500000 weight 1.0 REMARK dnoe: 2.873195 position 3.726125 0.9595997 ASSI { 795 } ( attr rmsd >= 0.8995997 and attr rmsd <= 1.0196 ) (( attr rmsd >= 3.686125 and attr rmsd <= 3.766125 ) and bondedto ( attr rmsd >= 63.33231 and attr rmsd <= 64.93231 )) 3.0 3.0 0.5999999 peak 795 ppm1 0.9595997 ppm2 3.726125 volume 13500001 weight 1.0 REMARK dnoe: 3.21794 position 3.814598 2.547726 ASSI { 796 } ( attr rmsd >= 2.487726 and attr rmsd <= 2.607726 ) (( attr rmsd >= 3.774598 and attr rmsd <= 3.854598 ) and bondedto ( attr rmsd >= 63.38962 and attr rmsd <= 64.98962 )) 3.6 3.6 1.4 peak 796 ppm1 2.547726 ppm2 3.814598 volume 6840000 weight 1.0 REMARK dnoe: 2.968476 position 3.722257 0.3328948 ASSI { 797 } ( attr rmsd >= 0.2728948 and attr rmsd <= 0.3928948 ) (( attr rmsd >= 3.682257 and attr rmsd <= 3.762257 ) and bondedto ( attr rmsd >= 63.32531 and attr rmsd <= 64.92532 )) 3.0 3.0 0.5999999 peak 797 ppm1 0.3328948 ppm2 3.722257 volume 11100000 weight 1.0 REMARK dnoe: 3.105323 position 3.602902 8.544332 ASSI { 798 } ( attr rmsd >= 8.484331 and attr rmsd <= 8.604332 ) (( attr rmsd >= 3.562902 and attr rmsd <= 3.642902 ) and bondedto ( attr rmsd >= 63.06040 and attr rmsd <= 64.66040 )) 3.6 3.6 1.4 peak 798 ppm1 8.544332 ppm2 3.602902 volume 8470000 weight 1.0 REMARK dnoe: 2.910286 position 3.602879 7.706863 ASSI { 799 } ( attr rmsd >= 7.646863 and attr rmsd <= 7.766863 ) (( attr rmsd >= 3.562879 and attr rmsd <= 3.642879 ) and bondedto ( attr rmsd >= 63.08295 and attr rmsd <= 64.68295 )) 3.0 3.0 0.5999999 peak 799 ppm1 7.706863 ppm2 3.602879 volume 12500000 weight 1.0 REMARK dnoe: 3.704215 position 3.601589 6.67715 ASSI { 800 } ( attr rmsd >= 6.61715 and attr rmsd <= 6.73715 ) (( attr rmsd >= 3.561589 and attr rmsd <= 3.641589 ) and bondedto ( attr rmsd >= 63.10065 and attr rmsd <= 64.70065 )) 4.2 4.2 1.8 peak 800 ppm1 6.67715 ppm2 3.601589 volume 2940000 weight 1.0 REMARK dnoe: 3.552265 position 3.61268 8.335997 ASSI { 801 } ( attr rmsd >= 8.275996 and attr rmsd <= 8.395997 ) (( attr rmsd >= 3.57268 and attr rmsd <= 3.65268 ) and bondedto ( attr rmsd >= 63.13062 and attr rmsd <= 64.73062 )) 3.6 3.6 1.4 peak 801 ppm1 8.335997 ppm2 3.61268 volume 3780000 weight 1.0 REMARK dnoe: 2.938374 position 3.604661 1.740999 ASSI { 802 } ( attr rmsd >= 1.680999 and attr rmsd <= 1.800999 ) (( attr rmsd >= 3.564661 and attr rmsd <= 3.644661 ) and bondedto ( attr rmsd >= 62.98319 and attr rmsd <= 64.58319 )) 3.0 3.0 0.5999999 peak 802 ppm1 1.740999 ppm2 3.604661 volume 11800000 weight 1.0 REMARK dnoe: 2.942544 position 3.604661 1.090169 ASSI { 803 } ( attr rmsd >= 1.030169 and attr rmsd <= 1.150169 ) (( attr rmsd >= 3.564661 and attr rmsd <= 3.644661 ) and bondedto ( attr rmsd >= 62.95563 and attr rmsd <= 64.55563 )) 3.0 3.0 0.5999999 peak 803 ppm1 1.090169 ppm2 3.604661 volume 11700000 weight 1.0 REMARK dnoe: 3.046492 position 3.607241 0.7695022 ASSI { 804 } ( attr rmsd >= 0.7095022 and attr rmsd <= 0.8295022 ) (( attr rmsd >= 3.567241 and attr rmsd <= 3.647241 ) and bondedto ( attr rmsd >= 62.96525 and attr rmsd <= 64.56525 )) 3.6 3.6 1.4 peak 804 ppm1 0.7695022 ppm2 3.607241 volume 9500000 weight 1.0 REMARK dnoe: 3.203279 position 3.607241 0.6222191 ASSI { 805 } ( attr rmsd >= 0.5622191 and attr rmsd <= 0.6822191 ) (( attr rmsd >= 3.567241 and attr rmsd <= 3.647241 ) and bondedto ( attr rmsd >= 62.93726 and attr rmsd <= 64.53726 )) 3.6 3.6 1.4 peak 805 ppm1 0.6222191 ppm2 3.607241 volume 7030000 weight 1.0 REMARK dnoe: 3.309528 position 3.602082 0.3182011 ASSI { 806 } ( attr rmsd >= 0.2582011 and attr rmsd <= 0.3782011 ) (( attr rmsd >= 3.562082 and attr rmsd <= 3.642082 ) and bondedto ( attr rmsd >= 62.95191 and attr rmsd <= 64.55191 )) 3.6 3.6 1.4 peak 806 ppm1 0.3182011 ppm2 3.602082 volume 5780000 weight 1.0 REMARK dnoe: 3.282635 position 1.724844 8.614408 ASSI { 807 } ( attr rmsd >= 8.554407 and attr rmsd <= 8.674408 ) (( attr rmsd >= 1.684844 and attr rmsd <= 1.764844 ) and bondedto ( attr rmsd >= 34.23590 and attr rmsd <= 35.83590 )) 3.6 3.6 1.4 peak 807 ppm1 8.614408 ppm2 1.724844 volume 6070000 weight 1.0 REMARK dnoe: 3.12277 position 1.537699 8.612238 ASSI { 808 } ( attr rmsd >= 8.552238 and attr rmsd <= 8.672238 ) (( attr rmsd >= 1.497699 and attr rmsd <= 1.577699 ) and bondedto ( attr rmsd >= 34.28052 and attr rmsd <= 35.88052 )) 3.6 3.6 1.4 peak 808 ppm1 8.612238 ppm2 1.537699 volume 8190000 weight 1.0 REMARK dnoe: 3.67362 position 1.533643 7.708625 ASSI { 809 } ( attr rmsd >= 7.648625 and attr rmsd <= 7.768625 ) (( attr rmsd >= 1.493643 and attr rmsd <= 1.573643 ) and bondedto ( attr rmsd >= 34.34746 and attr rmsd <= 35.94746 )) 4.2 4.2 1.8 peak 809 ppm1 7.708625 ppm2 1.533643 volume 0.309e+07 weight 1.0 REMARK dnoe: 3.216375 position 1.73094 7.706455 ASSI { 810 } ( attr rmsd >= 7.646455 and attr rmsd <= 7.766455 ) (( attr rmsd >= 1.69094 and attr rmsd <= 1.77094 ) and bondedto ( attr rmsd >= 34.32515 and attr rmsd <= 35.92515 )) 3.6 3.6 1.4 peak 810 ppm1 7.706455 ppm2 1.73094 volume 6860000 weight 1.0 REMARK dnoe: 2.361429 position 1.730166 4.41233 ASSI { 811 } ( attr rmsd >= 4.35233 and attr rmsd <= 4.47233 ) (( attr rmsd >= 1.690166 and attr rmsd <= 1.770166 ) and bondedto ( attr rmsd >= 34.36956 and attr rmsd <= 35.96956 )) 2.5 2.5 0.2 peak 811 ppm1 4.41233 ppm2 1.730166 volume 43800000 weight 1.0 REMARK dnoe: 2.429869 position 1.536362 4.41581 ASSI { 812 } ( attr rmsd >= 4.35581 and attr rmsd <= 4.47581 ) (( attr rmsd >= 1.496362 and attr rmsd <= 1.576362 ) and bondedto ( attr rmsd >= 34.31924 and attr rmsd <= 35.91924 )) 2.5 2.5 0.2 peak 812 ppm1 4.41581 ppm2 1.536362 volume 36900000 weight 1.0 REMARK dnoe: 2.770357 position 1.770944 5.626791 ASSI { 813 } ( attr rmsd >= 5.566791 and attr rmsd <= 5.686791 ) (( attr rmsd >= 1.730944 and attr rmsd <= 1.810944 ) and bondedto ( attr rmsd >= 33.96838 and attr rmsd <= 35.56838 )) 3.0 3.0 0.5999999 peak 813 ppm1 5.626791 ppm2 1.770944 volume 16800000 weight 1.0 REMARK dnoe: 2.638701 position 1.726532 1.086797 ASSI { 814 } ( attr rmsd >= 1.026797 and attr rmsd <= 1.146797 ) (( attr rmsd >= 1.686532 and attr rmsd <= 1.766532 ) and bondedto ( attr rmsd >= 34.33280 and attr rmsd <= 35.93280 )) 3.0 3.0 0.5999999 peak 814 ppm1 1.086797 ppm2 1.726532 volume 22500000 weight 1.0 REMARK dnoe: 2.671343 position 1.535283 1.086797 ASSI { 815 } ( attr rmsd >= 1.026797 and attr rmsd <= 1.146797 ) (( attr rmsd >= 1.495283 and attr rmsd <= 1.575283 ) and bondedto ( attr rmsd >= 34.35643 and attr rmsd <= 35.95643 )) 3.0 3.0 0.5999999 peak 815 ppm1 1.086797 ppm2 1.535283 volume 20900000 weight 1.0 REMARK dnoe: 2.044475 position 1.726532 1.525402 ASSI { 816 } ( attr rmsd >= 1.465402 and attr rmsd <= 1.585402 ) (( attr rmsd >= 1.686532 and attr rmsd <= 1.766532 ) and bondedto ( attr rmsd >= 34.30328 and attr rmsd <= 35.90328 )) 2.5 2.5 0.2 peak 816 ppm1 1.525402 ppm2 1.726532 volume 104000000 weight 1.0 REMARK dnoe: 2.204335 position 1.535283 1.718507 ASSI { 817 } ( attr rmsd >= 1.658507 and attr rmsd <= 1.778507 ) (( attr rmsd >= 1.495283 and attr rmsd <= 1.575283 ) and bondedto ( attr rmsd >= 34.32843 and attr rmsd <= 35.92843 )) 2.5 2.5 0.2 peak 817 ppm1 1.718507 ppm2 1.535283 volume 66200000 weight 1.0 REMARK dnoe: 2.004732 position 1.771366 1.933502 ASSI { 818 } ( attr rmsd >= 1.873502 and attr rmsd <= 1.993502 ) (( attr rmsd >= 1.731366 and attr rmsd <= 1.811366 ) and bondedto ( attr rmsd >= 33.96838 and attr rmsd <= 35.56838 )) 2.5 2.5 0.2 peak 818 ppm1 1.933502 ppm2 1.771366 volume 117000000 weight 1.0 REMARK dnoe: 2.558149 position 1.747448 0.6842175 ASSI { 819 } ( attr rmsd >= 0.6242175 and attr rmsd <= 0.7442175 ) (( attr rmsd >= 1.707448 and attr rmsd <= 1.787448 ) and bondedto ( attr rmsd >= 34.07972 and attr rmsd <= 35.67972 )) 3.0 3.0 0.5999999 peak 819 ppm1 0.6842175 ppm2 1.747448 volume 27100000 weight 1.0 REMARK dnoe: 3.392729 position 1.541263 0.6261072 ASSI { 820 } ( attr rmsd >= 0.5661072 and attr rmsd <= 0.6861072 ) (( attr rmsd >= 1.501263 and attr rmsd <= 1.581263 ) and bondedto ( attr rmsd >= 34.36146 and attr rmsd <= 35.96146 )) 3.6 3.6 1.4 peak 820 ppm1 0.6261072 ppm2 1.541263 volume 4980000 weight 1.0 REMARK dnoe: 2.669218 position 3.971634 8.932905 ASSI { 821 } ( attr rmsd >= 8.872905 and attr rmsd <= 8.992906 ) (( attr rmsd >= 3.931634 and attr rmsd <= 4.011634 ) and bondedto ( attr rmsd >= 62.86485 and attr rmsd <= 64.46485 )) 3.0 3.0 0.5999999 peak 821 ppm1 8.932905 ppm2 3.971634 volume 21000000 weight 1.0 REMARK dnoe: 3.183949 position 3.971189 6.562606 ASSI { 822 } ( attr rmsd >= 6.502606 and attr rmsd <= 6.622606 ) (( attr rmsd >= 3.931189 and attr rmsd <= 4.011189 ) and bondedto ( attr rmsd >= 62.79660 and attr rmsd <= 64.39660 )) 3.6 3.6 1.4 peak 822 ppm1 6.562606 ppm2 3.971189 volume 0.729e+07 weight 1.0 REMARK dnoe: 3.57468 position 4.350707 9.45673 ASSI { 823 } ( attr rmsd >= 9.396729 and attr rmsd <= 9.51673 ) (( attr rmsd >= 4.310707 and attr rmsd <= 4.390707 ) and bondedto ( attr rmsd >= 62.28408 and attr rmsd <= 63.88408 )) 3.6 3.6 1.4 peak 823 ppm1 9.45673 ppm2 4.350707 volume 3640000 weight 1.0 REMARK dnoe: 2.823181 position 4.35338 8.373912 ASSI { 824 } ( attr rmsd >= 8.313911 and attr rmsd <= 8.433912 ) (( attr rmsd >= 4.31338 and attr rmsd <= 4.39338 ) and bondedto ( attr rmsd >= 62.16268 and attr rmsd <= 63.76268 )) 3.0 3.0 0.5999999 peak 824 ppm1 8.373912 ppm2 4.35338 volume 15000001 weight 1.0 REMARK dnoe: 2.855832 position 4.489547 7.902052 ASSI { 825 } ( attr rmsd >= 7.842052 and attr rmsd <= 7.962052 ) (( attr rmsd >= 4.449547 and attr rmsd <= 4.529547 ) and bondedto ( attr rmsd >= 62.21124 and attr rmsd <= 63.81124 )) 3.0 3.0 0.5999999 peak 825 ppm1 7.902052 ppm2 4.489547 volume 14000000 weight 1.0 REMARK dnoe: 2.17269 position 4.356053 2.196876 ASSI { 826 } ( attr rmsd >= 2.136876 and attr rmsd <= 2.256876 ) (( attr rmsd >= 4.316053 and attr rmsd <= 4.396053 ) and bondedto ( attr rmsd >= 62.21453 and attr rmsd <= 63.81453 )) 2.5 2.5 0.2 peak 826 ppm1 2.196876 ppm2 4.356053 volume 72200000 weight 1.0 REMARK dnoe: 2.289013 position 4.356545 1.93593 ASSI { 827 } ( attr rmsd >= 1.87593 and attr rmsd <= 1.99593 ) (( attr rmsd >= 4.316545 and attr rmsd <= 4.396545 ) and bondedto ( attr rmsd >= 62.25324 and attr rmsd <= 63.85324 )) 2.5 2.5 0.2 peak 827 ppm1 1.93593 ppm2 4.356545 volume 52800000 weight 1.0 REMARK dnoe: 2.320855 position 4.353778 1.784564 ASSI { 828 } ( attr rmsd >= 1.724564 and attr rmsd <= 1.844564 ) (( attr rmsd >= 4.313778 and attr rmsd <= 4.393778 ) and bondedto ( attr rmsd >= 62.23465 and attr rmsd <= 63.83465 )) 2.5 2.5 0.2 peak 828 ppm1 1.784564 ppm2 4.353778 volume 48600000 weight 1.0 REMARK dnoe: 2.603289 position 4.348033 1.158547 ASSI { 829 } ( attr rmsd >= 1.098547 and attr rmsd <= 1.218547 ) (( attr rmsd >= 4.308033 and attr rmsd <= 4.388033 ) and bondedto ( attr rmsd >= 62.22130 and attr rmsd <= 63.82130 )) 3.0 3.0 0.5999999 peak 829 ppm1 1.158547 ppm2 4.348033 volume 24400000 weight 1.0 REMARK dnoe: 2.895048 position 4.49487 1.135433 ASSI { 830 } ( attr rmsd >= 1.075433 and attr rmsd <= 1.195433 ) (( attr rmsd >= 4.45487 and attr rmsd <= 4.53487 ) and bondedto ( attr rmsd >= 62.20599 and attr rmsd <= 63.80599 )) 3.0 3.0 0.5999999 peak 830 ppm1 1.135433 ppm2 4.49487 volume 12899999 weight 1.0 REMARK dnoe: 2.748961 position 4.487624 2.337005 ASSI { 831 } ( attr rmsd >= 2.277005 and attr rmsd <= 2.397005 ) (( attr rmsd >= 4.447624 and attr rmsd <= 4.527624 ) and bondedto ( attr rmsd >= 62.21955 and attr rmsd <= 63.81955 )) 3.0 3.0 0.5999999 peak 831 ppm1 2.337005 ppm2 4.487624 volume 17600000 weight 1.0 REMARK dnoe: 2.866161 position 4.495902 2.208176 ASSI { 832 } ( attr rmsd >= 2.148176 and attr rmsd <= 2.268176 ) (( attr rmsd >= 4.455902 and attr rmsd <= 4.535902 ) and bondedto ( attr rmsd >= 62.20512 and attr rmsd <= 63.80512 )) 3.0 3.0 0.5999999 peak 832 ppm1 2.208176 ppm2 4.495902 volume 13699999 weight 1.0 REMARK dnoe: 2.673479 position 4.49222 1.996574 ASSI { 833 } ( attr rmsd >= 1.936574 and attr rmsd <= 2.056574 ) (( attr rmsd >= 4.45222 and attr rmsd <= 4.53222 ) and bondedto ( attr rmsd >= 62.23421 and attr rmsd <= 63.83421 )) 3.0 3.0 0.5999999 peak 833 ppm1 1.996574 ppm2 4.49222 volume 20800000 weight 1.0 REMARK dnoe: 2.675627 position 4.49222 1.802459 ASSI { 834 } ( attr rmsd >= 1.742459 and attr rmsd <= 1.862459 ) (( attr rmsd >= 4.45222 and attr rmsd <= 4.53222 ) and bondedto ( attr rmsd >= 62.20030 and attr rmsd <= 63.80030 )) 3.0 3.0 0.5999999 peak 834 ppm1 1.802459 ppm2 4.49222 volume 20700000 weight 1.0 REMARK dnoe: 2.407557 position 4.344141 1.887508 ASSI { 836 } ( attr rmsd >= 1.827508 and attr rmsd <= 1.947508 ) (( attr rmsd >= 4.304141 and attr rmsd <= 4.384141 ) and bondedto ( attr rmsd >= 62.85829 and attr rmsd <= 64.45829 )) 2.5 2.5 0.2 peak 836 ppm1 1.887508 ppm2 4.344141 volume 39000000 weight 1.0 REMARK dnoe: 2.194501 position 4.353146 2.227617 ASSI { 837 } ( attr rmsd >= 2.167617 and attr rmsd <= 2.287617 ) (( attr rmsd >= 4.313146 and attr rmsd <= 4.393146 ) and bondedto ( attr rmsd >= 62.75460 and attr rmsd <= 64.35460 )) 2.5 2.5 0.2 peak 837 ppm1 2.227617 ppm2 4.353146 volume 68000000 weight 1.0 REMARK dnoe: 2.610471 position 4.508283 1.887465 ASSI { 838 } ( attr rmsd >= 1.827465 and attr rmsd <= 1.947465 ) (( attr rmsd >= 4.468283 and attr rmsd <= 4.548283 ) and bondedto ( attr rmsd >= 62.21781 and attr rmsd <= 63.81781 )) 3.0 3.0 0.5999999 peak 838 ppm1 1.887465 ppm2 4.508283 volume 24000000 weight 1.0 REMARK dnoe: 2.938374 position 1.770452 9.407385 ASSI { 839 } ( attr rmsd >= 9.347384 and attr rmsd <= 9.467385 ) (( attr rmsd >= 1.730452 and attr rmsd <= 1.810452 ) and bondedto ( attr rmsd >= 33.96707 and attr rmsd <= 35.56707 )) 3.0 3.0 0.5999999 peak 839 ppm1 9.407385 ppm2 1.770452 volume 11800000 weight 1.0 REMARK dnoe: 3.373801 position 1.770452 9.129125 ASSI { 840 } ( attr rmsd >= 9.069124 and attr rmsd <= 9.189125 ) (( attr rmsd >= 1.730452 and attr rmsd <= 1.810452 ) and bondedto ( attr rmsd >= 34.00753 and attr rmsd <= 35.60753 )) 3.6 3.6 1.4 peak 840 ppm1 9.129125 ppm2 1.770452 volume 5150000 weight 1.0 REMARK dnoe: 2.938374 position 1.770452 7.816939 ASSI { 841 } ( attr rmsd >= 7.756939 and attr rmsd <= 7.876939 ) (( attr rmsd >= 1.730452 and attr rmsd <= 1.810452 ) and bondedto ( attr rmsd >= 33.99135 and attr rmsd <= 35.59135 )) 3.0 3.0 0.5999999 peak 841 ppm1 7.816939 ppm2 1.770452 volume 11800000 weight 1.0 REMARK dnoe: 3.453088 position 1.773054 6.105268 ASSI { 842 } ( attr rmsd >= 6.045268 and attr rmsd <= 6.165268 ) (( attr rmsd >= 1.733054 and attr rmsd <= 1.813054 ) and bondedto ( attr rmsd >= 33.99441 and attr rmsd <= 35.59441 )) 3.6 3.6 1.4 peak 842 ppm1 6.105268 ppm2 1.773054 volume 4480000 weight 1.0 REMARK dnoe: 2.982062 position 1.772937 4.122662 ASSI { 843 } ( attr rmsd >= 4.062662 and attr rmsd <= 4.182662 ) (( attr rmsd >= 1.732937 and attr rmsd <= 1.812937 ) and bondedto ( attr rmsd >= 34.05325 and attr rmsd <= 35.65325 )) 3.0 3.0 0.5999999 peak 843 ppm1 4.122662 ppm2 1.772937 volume 10800000 weight 1.0 REMARK dnoe: 3.068975 position 1.597915 1.235046 ASSI { 844 } ( attr rmsd >= 1.175046 and attr rmsd <= 1.295046 ) (( attr rmsd >= 1.557915 and attr rmsd <= 1.637915 ) and bondedto ( attr rmsd >= 33.72907 and attr rmsd <= 35.32907 )) 3.6 3.6 1.4 peak 844 ppm1 1.235046 ppm2 1.597915 volume 9090000 weight 1.0 REMARK dnoe: 3.099858 position 1.253031 1.587808 ASSI { 845 } ( attr rmsd >= 1.527808 and attr rmsd <= 1.647808 ) (( attr rmsd >= 1.213031 and attr rmsd <= 1.293031 ) and bondedto ( attr rmsd >= 33.71464 and attr rmsd <= 35.31464 )) 3.6 3.6 1.4 peak 845 ppm1 1.587808 ppm2 1.253031 volume 8560000 weight 1.0 REMARK dnoe: 2.190228 position 1.922235 0.8334768 ASSI { 846 } ( attr rmsd >= 0.7734768 and attr rmsd <= 0.8934768 ) (( attr rmsd >= 1.882235 and attr rmsd <= 1.962235 ) and bondedto ( attr rmsd >= 33.29990 and attr rmsd <= 34.89990 )) 2.5 2.5 0.2 peak 846 ppm1 0.8334768 ppm2 1.922235 volume 68800000 weight 1.0 REMARK dnoe: 1.996291 position 1.91309 0.736505 ASSI { 847 } ( attr rmsd >= 0.676505 and attr rmsd <= 0.796505 ) (( attr rmsd >= 1.87309 and attr rmsd <= 1.95309 ) and bondedto ( attr rmsd >= 33.32309 and attr rmsd <= 34.92309 )) 2.5 2.5 0.2 peak 847 ppm1 0.736505 ppm2 1.91309 volume 120000000 weight 1.0 REMARK dnoe: 2.484393 position 4.040268 9.221306 ASSI { 848 } ( attr rmsd >= 9.161305 and attr rmsd <= 9.281306 ) (( attr rmsd >= 4.000268 and attr rmsd <= 4.080268 ) and bondedto ( attr rmsd >= 61.22690 and attr rmsd <= 62.82690 )) 2.5 2.5 0.2 peak 848 ppm1 9.221306 ppm2 4.040268 volume 32300002 weight 1.0 REMARK dnoe: 3.020559 position 4.041254 8.116812 ASSI { 849 } ( attr rmsd >= 8.056811 and attr rmsd <= 8.176812 ) (( attr rmsd >= 4.001254 and attr rmsd <= 4.081254 ) and bondedto ( attr rmsd >= 61.17134 and attr rmsd <= 62.77134 )) 3.6 3.6 1.4 peak 849 ppm1 8.116812 ppm2 4.041254 volume 10000000 weight 1.0 REMARK dnoe: 2.320855 position 3.835983 8.114341 ASSI { 850 } ( attr rmsd >= 8.05434 and attr rmsd <= 8.174341 ) (( attr rmsd >= 3.795983 and attr rmsd <= 3.875983 ) and bondedto ( attr rmsd >= 61.04337 and attr rmsd <= 62.64337 )) 2.5 2.5 0.2 peak 850 ppm1 8.114341 ppm2 3.835983 volume 48600000 weight 1.0 REMARK dnoe: 3.207092 position 3.840579 7.130621 ASSI { 851 } ( attr rmsd >= 7.070621 and attr rmsd <= 7.190621 ) (( attr rmsd >= 3.800579 and attr rmsd <= 3.880579 ) and bondedto ( attr rmsd >= 61.03221 and attr rmsd <= 62.63221 )) 3.6 3.6 1.4 peak 851 ppm1 7.130621 ppm2 3.840579 volume 6980000 weight 1.0 REMARK dnoe: 2.667106 position 4.0413 1.717368 ASSI { 852 } ( attr rmsd >= 1.657368 and attr rmsd <= 1.777368 ) (( attr rmsd >= 4.0013 and attr rmsd <= 4.0813 ) and bondedto ( attr rmsd >= 61.22865 and attr rmsd <= 62.82865 )) 3.0 3.0 0.5999999 peak 852 ppm1 1.717368 ppm2 4.0413 volume 21100000 weight 1.0 REMARK dnoe: 2.636752 position 4.040667 1.172662 ASSI { 853 } ( attr rmsd >= 1.112662 and attr rmsd <= 1.232662 ) (( attr rmsd >= 4.000667 and attr rmsd <= 4.080667 ) and bondedto ( attr rmsd >= 61.16258 and attr rmsd <= 62.76258 )) 3.0 3.0 0.5999999 peak 853 ppm1 1.172662 ppm2 4.040667 volume 22600000 weight 1.0 REMARK dnoe: 2.231558 position 4.040808 0.7632506 ASSI { 854 } ( attr rmsd >= 0.7032506 and attr rmsd <= 0.8232506 ) (( attr rmsd >= 4.000808 and attr rmsd <= 4.080808 ) and bondedto ( attr rmsd >= 61.19255 and attr rmsd <= 62.79255 )) 2.5 2.5 0.2 peak 854 ppm1 0.7632506 ppm2 4.040808 volume 61500000 weight 1.0 REMARK dnoe: 2.374249 position 3.833638 0.7183309 ASSI { 855 } ( attr rmsd >= 0.6583309 and attr rmsd <= 0.7783309 ) (( attr rmsd >= 3.793638 and attr rmsd <= 3.873638 ) and bondedto ( attr rmsd >= 61.04491 and attr rmsd <= 62.64491 )) 2.5 2.5 0.2 peak 855 ppm1 0.7183309 ppm2 3.833638 volume 42400000 weight 1.0 REMARK dnoe: 2.553459 position 3.83338 0.1014009 ASSI { 856 } ( attr rmsd >= 0.0414009 and attr rmsd <= 0.1614009 ) (( attr rmsd >= 3.79338 and attr rmsd <= 3.87338 ) and bondedto ( attr rmsd >= 61.01865 and attr rmsd <= 62.61865 )) 3.0 3.0 0.5999999 peak 856 ppm1 0.1014009 ppm2 3.83338 volume 27399998 weight 1.0 REMARK dnoe: 2.629053 position 1.911238 8.75836 ASSI { 857 } ( attr rmsd >= 8.698359 and attr rmsd <= 8.81836 ) (( attr rmsd >= 1.871238 and attr rmsd <= 1.951238 ) and bondedto ( attr rmsd >= 33.46177 and attr rmsd <= 35.06177 )) 3.0 3.0 0.5999999 peak 857 ppm1 8.75836 ppm2 1.911238 volume 23000000 weight 1.0 REMARK dnoe: 2.686553 position 1.863988 7.14394 ASSI { 858 } ( attr rmsd >= 7.08394 and attr rmsd <= 7.20394 ) (( attr rmsd >= 1.823988 and attr rmsd <= 1.903988 ) and bondedto ( attr rmsd >= 32.95253 and attr rmsd <= 34.55253 )) 3.0 3.0 0.5999999 peak 858 ppm1 7.14394 ppm2 1.863988 volume 20200000 weight 1.0 REMARK dnoe: 2.41274 position 1.864458 6.880351 ASSI { 859 } ( attr rmsd >= 6.820351 and attr rmsd <= 6.940351 ) (( attr rmsd >= 1.824458 and attr rmsd <= 1.904458 ) and bondedto ( attr rmsd >= 32.95253 and attr rmsd <= 34.55253 )) 2.5 2.5 0.2 peak 859 ppm1 6.880351 ppm2 1.864458 volume 38500000 weight 1.0 REMARK dnoe: 3.378189 position 2.307733 7.300611 ASSI { 860 } ( attr rmsd >= 7.240611 and attr rmsd <= 7.360611 ) (( attr rmsd >= 2.267733 and attr rmsd <= 2.347733 ) and bondedto ( attr rmsd >= 33.27671 and attr rmsd <= 34.87671 )) 3.6 3.6 1.4 peak 860 ppm1 7.300611 ppm2 2.307733 volume 5110000 weight 1.0 REMARK dnoe: 2.883976 position 2.302809 8.458897 ASSI { 861 } ( attr rmsd >= 8.398896 and attr rmsd <= 8.518897 ) (( attr rmsd >= 2.262809 and attr rmsd <= 2.342809 ) and bondedto ( attr rmsd >= 33.04506 and attr rmsd <= 34.64506 )) 3.0 3.0 0.5999999 peak 861 ppm1 8.458897 ppm2 2.302809 volume 13200000 weight 1.0 REMARK dnoe: 3.044892 position 2.202003 7.281191 ASSI { 862 } ( attr rmsd >= 7.221191 and attr rmsd <= 7.341191 ) (( attr rmsd >= 2.162003 and attr rmsd <= 2.242003 ) and bondedto ( attr rmsd >= 33.18396 and attr rmsd <= 34.78396 )) 3.6 3.6 1.4 peak 862 ppm1 7.281191 ppm2 2.202003 volume 9530000 weight 1.0 REMARK dnoe: 2.845758 position 2.206903 8.458876 ASSI { 863 } ( attr rmsd >= 8.398875 and attr rmsd <= 8.518876 ) (( attr rmsd >= 2.166903 and attr rmsd <= 2.246903 ) and bondedto ( attr rmsd >= 33.04506 and attr rmsd <= 34.64506 )) 3.0 3.0 0.5999999 peak 863 ppm1 8.458876 ppm2 2.206903 volume 14300001 weight 1.0 REMARK dnoe: 2.711742 position 3.620395 6.591994 ASSI { 864 } ( attr rmsd >= 6.531994 and attr rmsd <= 6.651994 ) (( attr rmsd >= 3.580395 and attr rmsd <= 3.660395 ) and bondedto ( attr rmsd >= 33.34605 and attr rmsd <= 34.94605 )) 3.0 3.0 0.5999999 peak 864 ppm1 6.591994 ppm2 3.620395 volume 19100000 weight 1.0 REMARK dnoe: 2.707039 position 3.251124 6.603251 ASSI { 865 } ( attr rmsd >= 6.543251 and attr rmsd <= 6.663251 ) (( attr rmsd >= 3.211124 and attr rmsd <= 3.291124 ) and bondedto ( attr rmsd >= 33.39242 and attr rmsd <= 34.99242 )) 3.0 3.0 0.5999999 peak 865 ppm1 6.603251 ppm2 3.251124 volume 19300000 weight 1.0 REMARK dnoe: 2.642631 position 3.251124 6.767719 ASSI { 866 } ( attr rmsd >= 6.707719 and attr rmsd <= 6.827719 ) (( attr rmsd >= 3.211124 and attr rmsd <= 3.291124 ) and bondedto ( attr rmsd >= 33.34605 and attr rmsd <= 34.94605 )) 3.0 3.0 0.5999999 peak 866 ppm1 6.767719 ppm2 3.251124 volume 22300000 weight 1.0 REMARK dnoe: 2.707039 position 3.623397 6.756441 ASSI { 867 } ( attr rmsd >= 6.696441 and attr rmsd <= 6.816441 ) (( attr rmsd >= 3.583397 and attr rmsd <= 3.663397 ) and bondedto ( attr rmsd >= 33.39242 and attr rmsd <= 34.99242 )) 3.0 3.0 0.5999999 peak 867 ppm1 6.756441 ppm2 3.623397 volume 19300000 weight 1.0 REMARK dnoe: 2.914185 position 3.61186 3.257438 ASSI { 868 } ( attr rmsd >= 3.197438 and attr rmsd <= 3.317438 ) (( attr rmsd >= 3.57186 and attr rmsd <= 3.65186 ) and bondedto ( attr rmsd >= 33.41365 and attr rmsd <= 35.01365 )) 3.0 3.0 0.5999999 peak 868 ppm1 3.257438 ppm2 3.61186 volume 12400000 weight 1.0 REMARK dnoe: 2.792977 position 3.264255 3.610522 ASSI { 869 } ( attr rmsd >= 3.550522 and attr rmsd <= 3.670522 ) (( attr rmsd >= 3.224255 and attr rmsd <= 3.304255 ) and bondedto ( attr rmsd >= 33.27802 and attr rmsd <= 34.87802 )) 3.0 3.0 0.5999999 peak 869 ppm1 3.610522 ppm2 3.264255 volume 16000000 weight 1.0 REMARK dnoe: 2.625262 position 1.909455 4.833577 ASSI { 870 } ( attr rmsd >= 4.773577 and attr rmsd <= 4.893577 ) (( attr rmsd >= 1.869455 and attr rmsd <= 1.949455 ) and bondedto ( attr rmsd >= 33.40730 and attr rmsd <= 35.00730 )) 3.0 3.0 0.5999999 peak 870 ppm1 4.833577 ppm2 1.909455 volume 23200000 weight 1.0 REMARK dnoe: 2.556579 position 1.910698 4.563136 ASSI { 871 } ( attr rmsd >= 4.503136 and attr rmsd <= 4.623136 ) (( attr rmsd >= 1.870698 and attr rmsd <= 1.950698 ) and bondedto ( attr rmsd >= 33.32330 and attr rmsd <= 34.92330 )) 3.0 3.0 0.5999999 peak 871 ppm1 4.563136 ppm2 1.910698 volume 27200002 weight 1.0 REMARK dnoe: 2.522224 position 2.29894 4.591664 ASSI { 872 } ( attr rmsd >= 4.531664 and attr rmsd <= 4.651664 ) (( attr rmsd >= 2.25894 and attr rmsd <= 2.33894 ) and bondedto ( attr rmsd >= 33.07437 and attr rmsd <= 34.67437 )) 3.0 3.0 0.5999999 peak 872 ppm1 4.591664 ppm2 2.29894 volume 29499998 weight 1.0 REMARK dnoe: 2.559725 position 2.20756 4.591428 ASSI { 873 } ( attr rmsd >= 4.531428 and attr rmsd <= 4.651428 ) (( attr rmsd >= 2.16756 and attr rmsd <= 2.24756 ) and bondedto ( attr rmsd >= 33.09690 and attr rmsd <= 34.69690 )) 3.0 3.0 0.5999999 peak 873 ppm1 4.591428 ppm2 2.20756 volume 27000002 weight 1.0 REMARK dnoe: 2.313768 position 2.304286 1.843469 ASSI { 874 } ( attr rmsd >= 1.783469 and attr rmsd <= 1.903469 ) (( attr rmsd >= 2.264286 and attr rmsd <= 2.344286 ) and bondedto ( attr rmsd >= 33.18921 and attr rmsd <= 34.78921 )) 2.5 2.5 0.2 peak 874 ppm1 1.843469 ppm2 2.304286 volume 49500000 weight 1.0 REMARK dnoe: 2.23035 position 2.203527 1.843469 ASSI { 875 } ( attr rmsd >= 1.783469 and attr rmsd <= 1.903469 ) (( attr rmsd >= 2.163527 and attr rmsd <= 2.243527 ) and bondedto ( attr rmsd >= 33.08334 and attr rmsd <= 34.68334 )) 2.5 2.5 0.2 peak 875 ppm1 1.843469 ppm2 2.203527 volume 61700000 weight 1.0 REMARK dnoe: 2.498781 position 1.863707 0.085525 ASSI { 876 } ( attr rmsd >= 0.025525 and attr rmsd <= 0.145525 ) (( attr rmsd >= 1.823707 and attr rmsd <= 1.903707 ) and bondedto ( attr rmsd >= 32.91600 and attr rmsd <= 34.51600 )) 2.5 2.5 0.2 peak 876 ppm1 0.085525 ppm2 1.863707 volume 31200000 weight 1.0 REMARK dnoe: 2.756849 position 3.833122 1.865016 ASSI { 877 } ( attr rmsd >= 1.805016 and attr rmsd <= 1.925016 ) (( attr rmsd >= 3.793122 and attr rmsd <= 3.873122 ) and bondedto ( attr rmsd >= 61.10374 and attr rmsd <= 62.70374 )) 3.0 3.0 0.5999999 peak 877 ppm1 1.865016 ppm2 3.833122 volume 17300000 weight 1.0 REMARK dnoe: 2.711742 position 3.833709 1.721665 ASSI { 878 } ( attr rmsd >= 1.661665 and attr rmsd <= 1.781665 ) (( attr rmsd >= 3.793709 and attr rmsd <= 3.873709 ) and bondedto ( attr rmsd >= 61.03571 and attr rmsd <= 62.63571 )) 3.0 3.0 0.5999999 peak 878 ppm1 1.721665 ppm2 3.833709 volume 19100000 weight 1.0 REMARK dnoe: 3.049173 position 3.834974 4.012328 ASSI { 879 } ( attr rmsd >= 3.952328 and attr rmsd <= 4.072328 ) (( attr rmsd >= 3.794974 and attr rmsd <= 3.874974 ) and bondedto ( attr rmsd >= 61.10134 and attr rmsd <= 62.70134 )) 3.6 3.6 1.4 peak 879 ppm1 4.012328 ppm2 3.834974 volume 9450000 weight 1.0 REMARK dnoe: 2.630963 position 4.490555 4.314391 ASSI { 880 } ( attr rmsd >= 4.254391 and attr rmsd <= 4.374391 ) (( attr rmsd >= 4.450555 and attr rmsd <= 4.530555 ) and bondedto ( attr rmsd >= 60.69644 and attr rmsd <= 62.29644 )) 3.0 3.0 0.5999999 peak 880 ppm1 4.314391 ppm2 4.490555 volume 22900000 weight 1.0 REMARK dnoe: 3.043297 position 4.040949 3.84251 ASSI { 881 } ( attr rmsd >= 3.78251 and attr rmsd <= 3.90251 ) (( attr rmsd >= 4.000949 and attr rmsd <= 4.080949 ) and bondedto ( attr rmsd >= 61.14552 and attr rmsd <= 62.74552 )) 3.6 3.6 1.4 peak 881 ppm1 3.84251 ppm2 4.040949 volume 9560000 weight 1.0 REMARK dnoe: 2.632883 position 4.48814 1.135132 ASSI { 882 } ( attr rmsd >= 1.075132 and attr rmsd <= 1.195132 ) (( attr rmsd >= 4.44814 and attr rmsd <= 4.52814 ) and bondedto ( attr rmsd >= 60.71897 and attr rmsd <= 62.31897 )) 3.0 3.0 0.5999999 peak 882 ppm1 1.135132 ppm2 4.48814 volume 22800000 weight 1.0 REMARK dnoe: 2.807795 position 1.723718 8.658424 ASSI { 883 } ( attr rmsd >= 8.598424 and attr rmsd <= 8.718425 ) (( attr rmsd >= 1.683718 and attr rmsd <= 1.763718 ) and bondedto ( attr rmsd >= 32.83485 and attr rmsd <= 34.43485 )) 3.0 3.0 0.5999999 peak 883 ppm1 8.658424 ppm2 1.723718 volume 15500000 weight 1.0 REMARK dnoe: 2.610471 position 1.840821 8.655353 ASSI { 884 } ( attr rmsd >= 8.595352 and attr rmsd <= 8.715353 ) (( attr rmsd >= 1.800821 and attr rmsd <= 1.880821 ) and bondedto ( attr rmsd >= 32.90747 and attr rmsd <= 34.50747 )) 3.0 3.0 0.5999999 peak 884 ppm1 8.655353 ppm2 1.840821 volume 24000000 weight 1.0 REMARK dnoe: 2.612288 position 1.322369 1.732685 ASSI { 885 } ( attr rmsd >= 1.672685 and attr rmsd <= 1.792685 ) (( attr rmsd >= 1.282369 and attr rmsd <= 1.362369 ) and bondedto ( attr rmsd >= 32.84819 and attr rmsd <= 34.44819 )) 3.0 3.0 0.5999999 peak 885 ppm1 1.732685 ppm2 1.322369 volume 23900000 weight 1.0 REMARK dnoe: 2.553459 position 1.729134 0.7059357 ASSI { 886 } ( attr rmsd >= 0.6459357 and attr rmsd <= 0.7659357 ) (( attr rmsd >= 1.689134 and attr rmsd <= 1.769134 ) and bondedto ( attr rmsd >= 32.96128 and attr rmsd <= 34.56128 )) 3.0 3.0 0.5999999 peak 886 ppm1 0.7059357 ppm2 1.729134 volume 27399998 weight 1.0 REMARK dnoe: 1.834897 position 2.072566 2.190968 ASSI { 887 } ( attr rmsd >= 2.130968 and attr rmsd <= 2.250968 ) (( attr rmsd >= 2.032566 and attr rmsd <= 2.112566 ) and bondedto ( attr rmsd >= 32.82544 and attr rmsd <= 34.42544 )) 2.5 2.5 0.2 peak 887 ppm1 2.190968 ppm2 2.072566 volume 199000000 weight 1.0 REMARK dnoe: 2.704708 position 1.84251 3.940405 ASSI { 888 } ( attr rmsd >= 3.880405 and attr rmsd <= 4.000405 ) (( attr rmsd >= 1.80251 and attr rmsd <= 1.88251 ) and bondedto ( attr rmsd >= 33.05162 and attr rmsd <= 34.65162 )) 3.0 3.0 0.5999999 peak 888 ppm1 3.940405 ppm2 1.84251 volume 19400000 weight 1.0 REMARK dnoe: 2.816956 position 1.84251 3.689234 ASSI { 889 } ( attr rmsd >= 3.629234 and attr rmsd <= 3.749234 ) (( attr rmsd >= 1.80251 and attr rmsd <= 1.88251 ) and bondedto ( attr rmsd >= 32.89347 and attr rmsd <= 34.49347 )) 3.0 3.0 0.5999999 peak 889 ppm1 3.689234 ppm2 1.84251 volume 15200000 weight 1.0 REMARK dnoe: 2.584227 position 2.199259 0.6552587 ASSI { 890 } ( attr rmsd >= 0.5952587 and attr rmsd <= 0.7152587 ) (( attr rmsd >= 2.159259 and attr rmsd <= 2.239259 ) and bondedto ( attr rmsd >= 32.98381 and attr rmsd <= 34.58381 )) 3.0 3.0 0.5999999 peak 890 ppm1 0.6552587 ppm2 2.199259 volume 25500000 weight 1.0 REMARK dnoe: 3.245402 position 1.919421 9.192541 ASSI { 891 } ( attr rmsd >= 9.132541 and attr rmsd <= 9.252542 ) (( attr rmsd >= 1.879421 and attr rmsd <= 1.959421 ) and bondedto ( attr rmsd >= 32.78016 and attr rmsd <= 34.38016 )) 3.6 3.6 1.4 peak 891 ppm1 9.192541 ppm2 1.919421 volume 6500000 weight 1.0 REMARK dnoe: 2.852446 position 1.904977 6.357707 ASSI { 892 } ( attr rmsd >= 6.297707 and attr rmsd <= 6.417707 ) (( attr rmsd >= 1.864977 and attr rmsd <= 1.944977 ) and bondedto ( attr rmsd >= 32.78016 and attr rmsd <= 34.38016 )) 3.0 3.0 0.5999999 peak 892 ppm1 6.357707 ppm2 1.904977 volume 14100000 weight 1.0 REMARK dnoe: 3.109621 position 1.739007 6.099081 ASSI { 893 } ( attr rmsd >= 6.039081 and attr rmsd <= 6.159081 ) (( attr rmsd >= 1.699007 and attr rmsd <= 1.779007 ) and bondedto ( attr rmsd >= 32.91600 and attr rmsd <= 34.51600 )) 3.6 3.6 1.4 peak 893 ppm1 6.099081 ppm2 1.739007 volume 8400000 weight 1.0 REMARK dnoe: 3.133055 position 2.192857 5.024254 ASSI { 894 } ( attr rmsd >= 4.964254 and attr rmsd <= 5.084254 ) (( attr rmsd >= 2.152857 and attr rmsd <= 2.232857 ) and bondedto ( attr rmsd >= 32.91775 and attr rmsd <= 34.51775 )) 3.6 3.6 1.4 peak 894 ppm1 5.024254 ppm2 2.192857 volume 0.803e+07 weight 1.0 REMARK dnoe: 3.045958 position 2.072941 5.022579 ASSI { 895 } ( attr rmsd >= 4.962579 and attr rmsd <= 5.082579 ) (( attr rmsd >= 2.032941 and attr rmsd <= 2.112941 ) and bondedto ( attr rmsd >= 32.88756 and attr rmsd <= 34.48756 )) 3.6 3.6 1.4 peak 895 ppm1 5.022579 ppm2 2.072941 volume 9510000 weight 1.0 REMARK dnoe: 3.366218 position 1.318922 6.089006 ASSI { 896 } ( attr rmsd >= 6.029006 and attr rmsd <= 6.149006 ) (( attr rmsd >= 1.278922 and attr rmsd <= 1.358922 ) and bondedto ( attr rmsd >= 32.93066 and attr rmsd <= 34.53066 )) 3.6 3.6 1.4 peak 896 ppm1 6.089006 ppm2 1.318922 volume 5220000 weight 1.0 REMARK dnoe: 2.619646 position 1.889431 4.972117 ASSI { 897 } ( attr rmsd >= 4.912117 and attr rmsd <= 5.032117 ) (( attr rmsd >= 1.849431 and attr rmsd <= 1.929431 ) and bondedto ( attr rmsd >= 32.80291 and attr rmsd <= 34.40291 )) 3.0 3.0 0.5999999 peak 897 ppm1 4.972117 ppm2 1.889431 volume 23500000 weight 1.0 REMARK dnoe: 2.466886 position 1.725922 4.2296 ASSI { 898 } ( attr rmsd >= 4.1696 and attr rmsd <= 4.2896 ) (( attr rmsd >= 1.685922 and attr rmsd <= 1.765922 ) and bondedto ( attr rmsd >= 32.71235 and attr rmsd <= 34.31235 )) 2.5 2.5 0.2 peak 898 ppm1 4.2296 ppm2 1.725922 volume 33700000 weight 1.0 REMARK dnoe: 3.197244 position 2.062037 4.266851 ASSI { 899 } ( attr rmsd >= 4.206851 and attr rmsd <= 4.326851 ) (( attr rmsd >= 2.022037 and attr rmsd <= 2.102037 ) and bondedto ( attr rmsd >= 32.89566 and attr rmsd <= 34.49566 )) 3.6 3.6 1.4 peak 899 ppm1 4.266851 ppm2 2.062037 volume 7110001 weight 1.0 REMARK dnoe: 2.751573 position 1.858548 3.821973 ASSI { 900 } ( attr rmsd >= 3.761973 and attr rmsd <= 3.881973 ) (( attr rmsd >= 1.818548 and attr rmsd <= 1.898548 ) and bondedto ( attr rmsd >= 32.82544 and attr rmsd <= 34.42544 )) 3.0 3.0 0.5999999 peak 900 ppm1 3.821973 ppm2 1.858548 volume 17500000 weight 1.0 REMARK dnoe: 2.991367 position 1.720458 3.685517 ASSI { 901 } ( attr rmsd >= 3.625517 and attr rmsd <= 3.745517 ) (( attr rmsd >= 1.680458 and attr rmsd <= 1.760458 ) and bondedto ( attr rmsd >= 32.78016 and attr rmsd <= 34.38016 )) 3.0 3.0 0.5999999 peak 901 ppm1 3.685517 ppm2 1.720458 volume 10600000 weight 1.0 REMARK dnoe: 3.147595 position 1.725922 3.940964 ASSI { 902 } ( attr rmsd >= 3.880964 and attr rmsd <= 4.000964 ) (( attr rmsd >= 1.685922 and attr rmsd <= 1.765922 ) and bondedto ( attr rmsd >= 32.80291 and attr rmsd <= 34.40291 )) 3.6 3.6 1.4 peak 902 ppm1 3.940964 ppm2 1.725922 volume 7810000 weight 1.0 REMARK dnoe: 3.491819 position 2.332776 3.586226 ASSI { 903 } ( attr rmsd >= 3.526226 and attr rmsd <= 3.646226 ) (( attr rmsd >= 2.292776 and attr rmsd <= 2.372776 ) and bondedto ( attr rmsd >= 32.80291 and attr rmsd <= 34.40291 )) 3.6 3.6 1.4 peak 903 ppm1 3.586226 ppm2 2.332776 volume 4190000 weight 1.0 REMARK dnoe: 3.03385 position 2.193631 4.258452 ASSI { 904 } ( attr rmsd >= 4.198452 and attr rmsd <= 4.318452 ) (( attr rmsd >= 2.153631 and attr rmsd <= 2.233631 ) and bondedto ( attr rmsd >= 33.09690 and attr rmsd <= 34.69690 )) 3.6 3.6 1.4 peak 904 ppm1 4.258452 ppm2 2.193631 volume 9740000 weight 1.0 REMARK dnoe: 3.412426 position 2.328133 3.700791 ASSI { 905 } ( attr rmsd >= 3.640791 and attr rmsd <= 3.760791 ) (( attr rmsd >= 2.288133 and attr rmsd <= 2.368133 ) and bondedto ( attr rmsd >= 32.82544 and attr rmsd <= 34.42544 )) 3.6 3.6 1.4 peak 905 ppm1 3.700791 ppm2 2.328133 volume 4810000 weight 1.0 REMARK dnoe: 2.697799 position 2.331744 4.535423 ASSI { 906 } ( attr rmsd >= 4.475423 and attr rmsd <= 4.595423 ) (( attr rmsd >= 2.291744 and attr rmsd <= 2.371744 ) and bondedto ( attr rmsd >= 32.85979 and attr rmsd <= 34.45979 )) 3.0 3.0 0.5999999 peak 906 ppm1 4.535423 ppm2 2.331744 volume 19700000 weight 1.0 REMARK dnoe: 2.32245 position 1.847059 4.718604 ASSI { 907 } ( attr rmsd >= 4.658604 and attr rmsd <= 4.778604 ) (( attr rmsd >= 1.807059 and attr rmsd <= 1.887059 ) and bondedto ( attr rmsd >= 32.88275 and attr rmsd <= 34.48275 )) 2.5 2.5 0.2 peak 907 ppm1 4.718604 ppm2 1.847059 volume 48400000 weight 1.0 REMARK dnoe: 2.324858 position 1.727376 4.721955 ASSI { 908 } ( attr rmsd >= 4.661955 and attr rmsd <= 4.781955 ) (( attr rmsd >= 1.687376 and attr rmsd <= 1.767376 ) and bondedto ( attr rmsd >= 32.72176 and attr rmsd <= 34.32176 )) 2.5 2.5 0.2 peak 908 ppm1 4.721955 ppm2 1.727376 volume 48100000 weight 1.0 REMARK dnoe: 2.422271 position 2.329892 1.810881 ASSI { 909 } ( attr rmsd >= 1.750881 and attr rmsd <= 1.870881 ) (( attr rmsd >= 2.289892 and attr rmsd <= 2.369892 ) and bondedto ( attr rmsd >= 32.81385 and attr rmsd <= 34.41385 )) 2.5 2.5 0.2 peak 909 ppm1 1.810881 ppm2 2.329892 volume 37600000 weight 1.0 REMARK dnoe: 2.52942 position 2.33165 2.016854 ASSI { 910 } ( attr rmsd >= 1.956854 and attr rmsd <= 2.076854 ) (( attr rmsd >= 2.29165 and attr rmsd <= 2.37165 ) and bondedto ( attr rmsd >= 32.85979 and attr rmsd <= 34.45979 )) 3.0 3.0 0.5999999 peak 910 ppm1 2.016854 ppm2 2.33165 volume 29000000 weight 1.0 REMARK dnoe: 2.304549 position 2.065882 1.766112 ASSI { 911 } ( attr rmsd >= 1.706112 and attr rmsd <= 1.826112 ) (( attr rmsd >= 2.025882 and attr rmsd <= 2.105882 ) and bondedto ( attr rmsd >= 32.95188 and attr rmsd <= 34.55188 )) 2.5 2.5 0.2 peak 911 ppm1 1.766112 ppm2 2.065882 volume 50700004 weight 1.0 REMARK dnoe: 1.952693 position 1.727681 1.40568 ASSI { 912 } ( attr rmsd >= 1.34568 and attr rmsd <= 1.46568 ) (( attr rmsd >= 1.687681 and attr rmsd <= 1.767681 ) and bondedto ( attr rmsd >= 32.74473 and attr rmsd <= 34.34473 )) 2.5 2.5 0.2 peak 912 ppm1 1.40568 ppm2 1.727681 volume 137000000 weight 1.0 REMARK dnoe: 3.67362 position 1.322556 2.47359 ASSI { 913 } ( attr rmsd >= 2.41359 and attr rmsd <= 2.53359 ) (( attr rmsd >= 1.282556 and attr rmsd <= 1.362556 ) and bondedto ( attr rmsd >= 32.89850 and attr rmsd <= 34.49850 )) 4.2 4.2 1.8 peak 913 ppm1 2.47359 ppm2 1.322556 volume 0.309e+07 weight 1.0 REMARK dnoe: 3.520399 position 1.318945 2.634063 ASSI { 914 } ( attr rmsd >= 2.574063 and attr rmsd <= 2.694063 ) (( attr rmsd >= 1.278945 and attr rmsd <= 1.358945 ) and bondedto ( attr rmsd >= 32.86110 and attr rmsd <= 34.46110 )) 3.6 3.6 1.4 peak 914 ppm1 2.634063 ppm2 1.318945 volume 3990000 weight 1.0 REMARK dnoe: 4.108133 position 1.309917 2.963388 ASSI { 915 } ( attr rmsd >= 2.903388 and attr rmsd <= 3.023388 ) (( attr rmsd >= 1.269917 and attr rmsd <= 1.349917 ) and bondedto ( attr rmsd >= 32.89325 and attr rmsd <= 34.49325 )) 4.2 4.2 1.8 peak 915 ppm1 2.963388 ppm2 1.309917 volume 0.158e+07 weight 1.0 REMARK dnoe: 4.289046 position 1.304477 2.792882 ASSI { 916 } ( attr rmsd >= 2.732882 and attr rmsd <= 2.852882 ) (( attr rmsd >= 1.264477 and attr rmsd <= 1.344477 ) and bondedto ( attr rmsd >= 32.84600 and attr rmsd <= 34.44600 )) 4.2 4.2 1.8 peak 916 ppm1 2.792882 ppm2 1.304477 volume 1220000 weight 1.0 REMARK dnoe: 3.135011 position 1.729486 2.476941 ASSI { 917 } ( attr rmsd >= 2.416941 and attr rmsd <= 2.536941 ) (( attr rmsd >= 1.689486 and attr rmsd <= 1.769486 ) and bondedto ( attr rmsd >= 32.87204 and attr rmsd <= 34.47204 )) 3.6 3.6 1.4 peak 917 ppm1 2.476941 ppm2 1.729486 volume 8000000 weight 1.0 REMARK dnoe: 3.333003 position 1.733097 2.635739 ASSI { 918 } ( attr rmsd >= 2.575739 and attr rmsd <= 2.695739 ) (( attr rmsd >= 1.693097 and attr rmsd <= 1.773097 ) and bondedto ( attr rmsd >= 32.82698 and attr rmsd <= 34.42698 )) 3.6 3.6 1.4 peak 918 ppm1 2.635739 ppm2 1.733097 volume 5540000 weight 1.0 REMARK dnoe: 3.405382 position 1.742149 2.807125 ASSI { 919 } ( attr rmsd >= 2.747125 and attr rmsd <= 2.867125 ) (( attr rmsd >= 1.702149 and attr rmsd <= 1.782149 ) and bondedto ( attr rmsd >= 32.81385 and attr rmsd <= 34.41385 )) 3.6 3.6 1.4 peak 919 ppm1 2.807125 ppm2 1.742149 volume 4870000 weight 1.0 REMARK dnoe: 2.982062 position 1.734926 2.961605 ASSI { 920 } ( attr rmsd >= 2.901605 and attr rmsd <= 3.021605 ) (( attr rmsd >= 1.694926 and attr rmsd <= 1.774926 ) and bondedto ( attr rmsd >= 32.76791 and attr rmsd <= 34.36791 )) 3.0 3.0 0.5999999 peak 920 ppm1 2.961605 ppm2 1.734926 volume 10800000 weight 1.0 REMARK dnoe: 2.533808 position 2.072237 0.6643033 ASSI { 921 } ( attr rmsd >= 0.6043033 and attr rmsd <= 0.7243033 ) (( attr rmsd >= 2.032237 and attr rmsd <= 2.112237 ) and bondedto ( attr rmsd >= 32.91141 and attr rmsd <= 34.51141 )) 3.0 3.0 0.5999999 peak 921 ppm1 0.6643033 ppm2 2.072237 volume 28700000 weight 1.0 REMARK dnoe: 1.974933 position 1.870226 0.7181592 ASSI { 922 } ( attr rmsd >= 0.6581592 and attr rmsd <= 0.7781592 ) (( attr rmsd >= 1.830226 and attr rmsd <= 1.910226 ) and bondedto ( attr rmsd >= 32.97485 and attr rmsd <= 34.57485 )) 2.5 2.5 0.2 peak 922 ppm1 0.7181592 ppm2 1.870226 volume 128000008 weight 1.0 REMARK dnoe: 3.51893 position 4.564958 4.228376 ASSI { 923 } ( attr rmsd >= 4.168376 and attr rmsd <= 4.288376 ) (( attr rmsd >= 4.524958 and attr rmsd <= 4.604958 ) and bondedto ( attr rmsd >= 60.67151 and attr rmsd <= 62.27151 )) 3.6 3.6 1.4 peak 923 ppm1 4.228376 ppm2 4.564958 volume 4000000 weight 1.0 REMARK dnoe: 2.574229 position 4.25595 8.467812 ASSI { 924 } ( attr rmsd >= 8.407811 and attr rmsd <= 8.527812 ) (( attr rmsd >= 4.21595 and attr rmsd <= 4.29595 ) and bondedto ( attr rmsd >= 60.19115 and attr rmsd <= 61.79115 )) 3.0 3.0 0.5999999 peak 924 ppm1 8.467812 ppm2 4.25595 volume 26100000 weight 1.0 REMARK dnoe: 2.842455 position 4.260921 8.335008 ASSI { 925 } ( attr rmsd >= 8.275007 and attr rmsd <= 8.395008 ) (( attr rmsd >= 4.220921 and attr rmsd <= 4.300921 ) and bondedto ( attr rmsd >= 60.22483 and attr rmsd <= 61.82483 )) 3.0 3.0 0.5999999 peak 925 ppm1 8.335008 ppm2 4.260921 volume 14399999 weight 1.0 REMARK dnoe: 2.530877 position 4.13608 8.044523 ASSI { 926 } ( attr rmsd >= 7.984523 and attr rmsd <= 8.104524 ) (( attr rmsd >= 4.09608 and attr rmsd <= 4.17608 ) and bondedto ( attr rmsd >= 60.18021 and attr rmsd <= 61.78021 )) 3.0 3.0 0.5999999 peak 926 ppm1 8.044523 ppm2 4.13608 volume 28900000 weight 1.0 REMARK dnoe: 2.399423 position 4.323881 2.273782 ASSI { 927 } ( attr rmsd >= 2.213782 and attr rmsd <= 2.333782 ) (( attr rmsd >= 4.283881 and attr rmsd <= 4.363881 ) and bondedto ( attr rmsd >= 60.01746 and attr rmsd <= 61.61746 )) 2.5 2.5 0.2 peak 927 ppm1 2.273782 ppm2 4.323881 volume 39800000 weight 1.0 REMARK dnoe: 2.759514 position 4.561535 1.157967 ASSI { 928 } ( attr rmsd >= 1.097967 and attr rmsd <= 1.217967 ) (( attr rmsd >= 4.521535 and attr rmsd <= 4.601535 ) and bondedto ( attr rmsd >= 60.69622 and attr rmsd <= 62.29622 )) 3.0 3.0 0.5999999 peak 928 ppm1 1.157967 ppm2 4.561535 volume 17200000 weight 1.0 REMARK dnoe: 2.490861 position 4.139316 0.8941214 ASSI { 929 } ( attr rmsd >= 0.8341214 and attr rmsd <= 0.9541214 ) (( attr rmsd >= 4.099316 and attr rmsd <= 4.179316 ) and bondedto ( attr rmsd >= 60.09490 and attr rmsd <= 61.69490 )) 2.5 2.5 0.2 peak 929 ppm1 0.8941214 ppm2 4.139316 volume 31799998 weight 1.0 REMARK dnoe: 2.203781 position 4.327681 0.7899749 ASSI { 930 } ( attr rmsd >= 0.7299749 and attr rmsd <= 0.8499749 ) (( attr rmsd >= 4.287681 and attr rmsd <= 4.367681 ) and bondedto ( attr rmsd >= 60.08002 and attr rmsd <= 61.68002 )) 2.5 2.5 0.2 peak 930 ppm1 0.7899749 ppm2 4.327681 volume 66300000 weight 1.0 REMARK dnoe: 2.375184 position 4.258554 0.7639167 ASSI { 931 } ( attr rmsd >= 0.7039167 and attr rmsd <= 0.8239167 ) (( attr rmsd >= 4.218554 and attr rmsd <= 4.298554 ) and bondedto ( attr rmsd >= 60.24692 and attr rmsd <= 61.84692 )) 2.5 2.5 0.2 peak 931 ppm1 0.7639167 ppm2 4.258554 volume 42300000 weight 1.0 REMARK dnoe: 2.741228 position 4.258554 0.633841 ASSI { 932 } ( attr rmsd >= 0.573841 and attr rmsd <= 0.693841 ) (( attr rmsd >= 4.218554 and attr rmsd <= 4.298554 ) and bondedto ( attr rmsd >= 60.25786 and attr rmsd <= 61.85786 )) 3.0 3.0 0.5999999 peak 932 ppm1 0.633841 ppm2 4.258554 volume 17900000 weight 1.0 REMARK dnoe: 3.027665 position 1.760556 8.386909 ASSI { 933 } ( attr rmsd >= 8.326908 and attr rmsd <= 8.446909 ) (( attr rmsd >= 1.720556 and attr rmsd <= 1.800556 ) and bondedto ( attr rmsd >= 32.53780 and attr rmsd <= 34.13780 )) 3.6 3.6 1.4 peak 933 ppm1 8.386909 ppm2 1.760556 volume 9860000 weight 1.0 REMARK dnoe: 2.842455 position 1.745901 7.223983 ASSI { 934 } ( attr rmsd >= 7.163983 and attr rmsd <= 7.283983 ) (( attr rmsd >= 1.705901 and attr rmsd <= 1.785901 ) and bondedto ( attr rmsd >= 32.62989 and attr rmsd <= 34.22989 )) 3.0 3.0 0.5999999 peak 934 ppm1 7.223983 ppm2 1.745901 volume 14399999 weight 1.0 REMARK dnoe: 3.462164 position 1.306353 7.235799 ASSI { 935 } ( attr rmsd >= 7.175799 and attr rmsd <= 7.295799 ) (( attr rmsd >= 1.266353 and attr rmsd <= 1.346353 ) and bondedto ( attr rmsd >= 32.72176 and attr rmsd <= 34.32176 )) 3.6 3.6 1.4 peak 935 ppm1 7.235799 ppm2 1.306353 volume 4410000 weight 1.0 REMARK dnoe: 3.428044 position 2.060935 7.213843 ASSI { 936 } ( attr rmsd >= 7.153843 and attr rmsd <= 7.273843 ) (( attr rmsd >= 2.020935 and attr rmsd <= 2.100935 ) and bondedto ( attr rmsd >= 32.72176 and attr rmsd <= 34.32176 )) 3.6 3.6 1.4 peak 936 ppm1 7.213843 ppm2 2.060935 volume 4680000 weight 1.0 REMARK dnoe: 3.391595 position 2.196281 7.195261 ASSI { 937 } ( attr rmsd >= 7.135261 and attr rmsd <= 7.255261 ) (( attr rmsd >= 2.156281 and attr rmsd <= 2.236281 ) and bondedto ( attr rmsd >= 32.91163 and attr rmsd <= 34.51163 )) 3.6 3.6 1.4 peak 937 ppm1 7.195261 ppm2 2.196281 volume 4990000 weight 1.0 REMARK dnoe: 2.982062 position 2.334441 4.33712 ASSI { 938 } ( attr rmsd >= 4.27712 and attr rmsd <= 4.39712 ) (( attr rmsd >= 2.294441 and attr rmsd <= 2.374441 ) and bondedto ( attr rmsd >= 32.74473 and attr rmsd <= 34.34473 )) 3.0 3.0 0.5999999 peak 938 ppm1 4.33712 ppm2 2.334441 volume 10800000 weight 1.0 REMARK dnoe: 2.887634 position 1.936398 3.843799 ASSI { 939 } ( attr rmsd >= 3.783799 and attr rmsd <= 3.903799 ) (( attr rmsd >= 1.896398 and attr rmsd <= 1.976398 ) and bondedto ( attr rmsd >= 32.58395 and attr rmsd <= 34.18395 )) 3.0 3.0 0.5999999 peak 939 ppm1 3.843799 ppm2 1.936398 volume 13100000 weight 1.0 REMARK dnoe: 1.972373 position 2.194921 2.058422 ASSI { 940 } ( attr rmsd >= 1.998422 and attr rmsd <= 2.118422 ) (( attr rmsd >= 2.154921 and attr rmsd <= 2.234921 ) and bondedto ( attr rmsd >= 32.75129 and attr rmsd <= 34.35129 )) 2.5 2.5 0.2 peak 940 ppm1 2.058422 ppm2 2.194921 volume 128999992 weight 1.0 REMARK dnoe: 3.068975 position 2.203527 0.8618119 ASSI { 941 } ( attr rmsd >= 0.8018119 and attr rmsd <= 0.9218119 ) (( attr rmsd >= 2.163527 and attr rmsd <= 2.243527 ) and bondedto ( attr rmsd >= 32.90572 and attr rmsd <= 34.50572 )) 3.6 3.6 1.4 peak 941 ppm1 0.8618119 ppm2 2.203527 volume 9090000 weight 1.0 REMARK dnoe: 2.283994 position 1.31252 1.416186 ASSI { 942 } ( attr rmsd >= 1.356186 and attr rmsd <= 1.476186 ) (( attr rmsd >= 1.27252 and attr rmsd <= 1.35252 ) and bondedto ( attr rmsd >= 32.74691 and attr rmsd <= 34.34691 )) 2.5 2.5 0.2 peak 942 ppm1 1.416186 ppm2 1.31252 volume 53500004 weight 1.0 REMARK dnoe: 2.211634 position 1.507567 1.202565 ASSI { 943 } ( attr rmsd >= 1.142565 and attr rmsd <= 1.262565 ) (( attr rmsd >= 1.467567 and attr rmsd <= 1.547567 ) and bondedto ( attr rmsd >= 32.21580 and attr rmsd <= 33.81580 )) 2.5 2.5 0.2 peak 943 ppm1 1.202565 ppm2 1.507567 volume 64900000 weight 1.0 REMARK dnoe: 2.733645 position 2.014905 2.335007 ASSI { 944 } ( attr rmsd >= 2.275007 and attr rmsd <= 2.395007 ) (( attr rmsd >= 1.974905 and attr rmsd <= 2.054905 ) and bondedto ( attr rmsd >= 32.72001 and attr rmsd <= 34.32001 )) 3.0 3.0 0.5999999 peak 944 ppm1 2.335007 ppm2 2.014905 volume 18200000 weight 1.0 REMARK dnoe: 2.648603 position 1.806773 2.335544 ASSI { 945 } ( attr rmsd >= 2.275544 and attr rmsd <= 2.395544 ) (( attr rmsd >= 1.766773 and attr rmsd <= 1.846773 ) and bondedto ( attr rmsd >= 32.69617 and attr rmsd <= 34.29617 )) 3.0 3.0 0.5999999 peak 945 ppm1 2.335544 ppm2 1.806773 volume 22000000 weight 1.0 REMARK dnoe: 2.968476 position 1.514625 8.942657 ASSI { 946 } ( attr rmsd >= 8.882657 and attr rmsd <= 9.002658 ) (( attr rmsd >= 1.474625 and attr rmsd <= 1.554625 ) and bondedto ( attr rmsd >= 32.30789 and attr rmsd <= 33.90789 )) 3.0 3.0 0.5999999 peak 946 ppm1 8.942657 ppm2 1.514625 volume 11100000 weight 1.0 REMARK dnoe: 2.991367 position 1.206579 8.94558 ASSI { 947 } ( attr rmsd >= 8.885579 and attr rmsd <= 9.00558 ) (( attr rmsd >= 1.166579 and attr rmsd <= 1.246579 ) and bondedto ( attr rmsd >= 32.23899 and attr rmsd <= 33.83899 )) 3.0 3.0 0.5999999 peak 947 ppm1 8.94558 ppm2 1.206579 volume 10600000 weight 1.0 REMARK dnoe: 3.214815 position 4.260054 5.023674 ASSI { 948 } ( attr rmsd >= 4.963674 and attr rmsd <= 5.083674 ) (( attr rmsd >= 4.220054 and attr rmsd <= 4.300054 ) and bondedto ( attr rmsd >= 60.25064 and attr rmsd <= 61.85064 )) 3.6 3.6 1.4 peak 948 ppm1 5.023674 ppm2 4.260054 volume 6880000 weight 1.0 REMARK dnoe: 3.284441 position 4.321701 8.022289 ASSI { 949 } ( attr rmsd >= 7.962289 and attr rmsd <= 8.08229 ) (( attr rmsd >= 4.281701 and attr rmsd <= 4.361701 ) and bondedto ( attr rmsd >= 60.01615 and attr rmsd <= 61.61615 )) 3.6 3.6 1.4 peak 949 ppm1 8.022289 ppm2 4.321701 volume 6050000 weight 1.0 REMARK dnoe: 3.437909 position 4.321701 7.883341 ASSI { 950 } ( attr rmsd >= 7.823341 and attr rmsd <= 7.943341 ) (( attr rmsd >= 4.281701 and attr rmsd <= 4.361701 ) and bondedto ( attr rmsd >= 60.06034 and attr rmsd <= 61.66034 )) 3.6 3.6 1.4 peak 950 ppm1 7.883341 ppm2 4.321701 volume 4600000 weight 1.0 REMARK dnoe: 2.835928 position 4.137347 3.648761 ASSI { 952 } ( attr rmsd >= 3.588761 and attr rmsd <= 3.708761 ) (( attr rmsd >= 4.097347 and attr rmsd <= 4.177347 ) and bondedto ( attr rmsd >= 60.04262 and attr rmsd <= 61.64262 )) 3.0 3.0 0.5999999 peak 952 ppm1 3.648761 ppm2 4.137347 volume 14600000 weight 1.0 REMARK dnoe: 2.996096 position 4.260007 1.263425 ASSI { 953 } ( attr rmsd >= 1.203425 and attr rmsd <= 1.323425 ) (( attr rmsd >= 4.220007 and attr rmsd <= 4.300007 ) and bondedto ( attr rmsd >= 60.06777 and attr rmsd <= 61.66777 )) 3.0 3.0 0.5999999 peak 953 ppm1 1.263425 ppm2 4.260007 volume 10500000 weight 1.0 REMARK dnoe: 3.055129 position 4.140184 1.22235 ASSI { 954 } ( attr rmsd >= 1.16235 and attr rmsd <= 1.28235 ) (( attr rmsd >= 4.100184 and attr rmsd <= 4.180184 ) and bondedto ( attr rmsd >= 60.03693 and attr rmsd <= 61.63693 )) 3.6 3.6 1.4 peak 954 ppm1 1.22235 ppm2 4.140184 volume 9340000 weight 1.0 REMARK dnoe: 2.42013 position 4.260101 0.8759046 ASSI { 955 } ( attr rmsd >= 0.8159046 and attr rmsd <= 0.9359046 ) (( attr rmsd >= 4.220101 and attr rmsd <= 4.300101 ) and bondedto ( attr rmsd >= 60.21455 and attr rmsd <= 61.81455 )) 2.5 2.5 0.2 peak 955 ppm1 0.8759046 ppm2 4.260101 volume 37800000 weight 1.0 REMARK dnoe: 3.040653 position 1.936562 7.192877 ASSI { 956 } ( attr rmsd >= 7.132877 and attr rmsd <= 7.252877 ) (( attr rmsd >= 1.896562 and attr rmsd <= 1.976562 ) and bondedto ( attr rmsd >= 32.51483 and attr rmsd <= 34.11483 )) 3.6 3.6 1.4 peak 956 ppm1 7.192877 ppm2 1.936562 volume 9610000 weight 1.0 REMARK dnoe: 3.410066 position 1.772585 7.044519 ASSI { 957 } ( attr rmsd >= 6.984519 and attr rmsd <= 7.104519 ) (( attr rmsd >= 1.732585 and attr rmsd <= 1.812585 ) and bondedto ( attr rmsd >= 32.30549 and attr rmsd <= 33.90549 )) 3.6 3.6 1.4 peak 957 ppm1 7.044519 ppm2 1.772585 volume 4830000 weight 1.0 REMARK dnoe: 3.252107 position 1.932037 7.042565 ASSI { 958 } ( attr rmsd >= 6.982565 and attr rmsd <= 7.102565 ) (( attr rmsd >= 1.892037 and attr rmsd <= 1.972037 ) and bondedto ( attr rmsd >= 32.32999 and attr rmsd <= 33.92999 )) 3.6 3.6 1.4 peak 958 ppm1 7.042565 ppm2 1.932037 volume 6420000 weight 1.0 REMARK dnoe: 2.558149 position 2.03439 5.147821 ASSI { 959 } ( attr rmsd >= 5.087821 and attr rmsd <= 5.207821 ) (( attr rmsd >= 1.99439 and attr rmsd <= 2.07439 ) and bondedto ( attr rmsd >= 31.78488 and attr rmsd <= 33.38488 )) 3.0 3.0 0.5999999 peak 959 ppm1 5.147821 ppm2 2.03439 volume 27100000 weight 1.0 REMARK dnoe: 2.880351 position 1.780042 3.842166 ASSI { 961 } ( attr rmsd >= 3.782166 and attr rmsd <= 3.902166 ) (( attr rmsd >= 1.740042 and attr rmsd <= 1.820042 ) and bondedto ( attr rmsd >= 32.53780 and attr rmsd <= 34.13780 )) 3.0 3.0 0.5999999 peak 961 ppm1 3.842166 ppm2 1.780042 volume 13300000 weight 1.0 REMARK dnoe: 3.076352 position 1.518354 3.819738 ASSI { 962 } ( attr rmsd >= 3.759738 and attr rmsd <= 3.879738 ) (( attr rmsd >= 1.478354 and attr rmsd <= 1.558354 ) and bondedto ( attr rmsd >= 32.14690 and attr rmsd <= 33.74690 )) 3.6 3.6 1.4 peak 962 ppm1 3.819738 ppm2 1.518354 volume 8960000 weight 1.0 REMARK dnoe: 3.047027 position 1.217529 3.821457 ASSI { 963 } ( attr rmsd >= 3.761457 and attr rmsd <= 3.881457 ) (( attr rmsd >= 1.177529 and attr rmsd <= 1.257529 ) and bondedto ( attr rmsd >= 32.16987 and attr rmsd <= 33.76987 )) 3.6 3.6 1.4 peak 963 ppm1 3.821457 ppm2 1.217529 volume 9490000 weight 1.0 REMARK dnoe: 3.238792 position 1.501236 4.357936 ASSI { 964 } ( attr rmsd >= 4.297936 and attr rmsd <= 4.417936 ) (( attr rmsd >= 1.461236 and attr rmsd <= 1.541236 ) and bondedto ( attr rmsd >= 32.14690 and attr rmsd <= 33.74690 )) 3.6 3.6 1.4 peak 964 ppm1 4.357936 ppm2 1.501236 volume 6580000 weight 1.0 REMARK dnoe: 3.581269 position 1.229535 4.378645 ASSI { 965 } ( attr rmsd >= 4.318645 and attr rmsd <= 4.438645 ) (( attr rmsd >= 1.189535 and attr rmsd <= 1.269535 ) and bondedto ( attr rmsd >= 32.15827 and attr rmsd <= 33.75827 )) 3.6 3.6 1.4 peak 965 ppm1 4.378645 ppm2 1.229535 volume 0.36e+07 weight 1.0 REMARK dnoe: 2.575877 position 1.868092 4.571836 ASSI { 966 } ( attr rmsd >= 4.511836 and attr rmsd <= 4.631836 ) (( attr rmsd >= 1.828092 and attr rmsd <= 1.908092 ) and bondedto ( attr rmsd >= 31.87085 and attr rmsd <= 33.47085 )) 3.0 3.0 0.5999999 peak 966 ppm1 4.571836 ppm2 1.868092 volume 26000000 weight 1.0 REMARK dnoe: 2.756849 position 2.03214 3.21239 ASSI { 967 } ( attr rmsd >= 3.15239 and attr rmsd <= 3.27239 ) (( attr rmsd >= 1.99214 and attr rmsd <= 2.07214 ) and bondedto ( attr rmsd >= 31.80741 and attr rmsd <= 33.40741 )) 3.0 3.0 0.5999999 peak 967 ppm1 3.21239 ppm2 2.03214 volume 17300000 weight 1.0 REMARK dnoe: 2.784343 position 1.770358 3.203303 ASSI { 968 } ( attr rmsd >= 3.143303 and attr rmsd <= 3.263303 ) (( attr rmsd >= 1.730358 and attr rmsd <= 1.810358 ) and bondedto ( attr rmsd >= 31.85269 and attr rmsd <= 33.45269 )) 3.0 3.0 0.5999999 peak 968 ppm1 3.203303 ppm2 1.770358 volume 16300000 weight 1.0 REMARK dnoe: 3.329009 position 1.514907 2.873333 ASSI { 969 } ( attr rmsd >= 2.813333 and attr rmsd <= 2.933333 ) (( attr rmsd >= 1.474907 and attr rmsd <= 1.554907 ) and bondedto ( attr rmsd >= 32.28493 and attr rmsd <= 33.88493 )) 3.6 3.6 1.4 peak 969 ppm1 2.873333 ppm2 1.514907 volume 5580001 weight 1.0 REMARK dnoe: 3.464787 position 1.214082 2.854343 ASSI { 970 } ( attr rmsd >= 2.794343 and attr rmsd <= 2.914343 ) (( attr rmsd >= 1.174082 and attr rmsd <= 1.254082 ) and bondedto ( attr rmsd >= 32.23899 and attr rmsd <= 33.83899 )) 3.6 3.6 1.4 peak 970 ppm1 2.854343 ppm2 1.214082 volume 4390000 weight 1.0 REMARK dnoe: 3.430492 position 1.517345 2.209206 ASSI { 971 } ( attr rmsd >= 2.149206 and attr rmsd <= 2.269206 ) (( attr rmsd >= 1.477345 and attr rmsd <= 1.557345 ) and bondedto ( attr rmsd >= 32.14690 and attr rmsd <= 33.74690 )) 3.6 3.6 1.4 peak 971 ppm1 2.209206 ppm2 1.517345 volume 4660000 weight 1.0 REMARK dnoe: 3.382616 position 1.218983 2.210925 ASSI { 972 } ( attr rmsd >= 2.150925 and attr rmsd <= 2.270925 ) (( attr rmsd >= 1.178983 and attr rmsd <= 1.258983 ) and bondedto ( attr rmsd >= 32.10096 and attr rmsd <= 33.70096 )) 3.6 3.6 1.4 peak 972 ppm1 2.210925 ppm2 1.218983 volume 5070001 weight 1.0 REMARK dnoe: 1.980123 position 2.024824 2.187681 ASSI { 973 } ( attr rmsd >= 2.127681 and attr rmsd <= 2.247681 ) (( attr rmsd >= 1.984824 and attr rmsd <= 2.064824 ) and bondedto ( attr rmsd >= 31.83235 and attr rmsd <= 33.43235 )) 2.5 2.5 0.2 peak 973 ppm1 2.187681 ppm2 2.024824 volume 126000000 weight 1.0 REMARK dnoe: 1.977516 position 1.857141 2.166564 ASSI { 974 } ( attr rmsd >= 2.106564 and attr rmsd <= 2.226564 ) (( attr rmsd >= 1.817141 and attr rmsd <= 1.897141 ) and bondedto ( attr rmsd >= 31.91350 and attr rmsd <= 33.51350 )) 2.5 2.5 0.2 peak 974 ppm1 2.166564 ppm2 1.857141 volume 127000008 weight 1.0 REMARK dnoe: 1.771188 position 1.775118 1.927358 ASSI { 975 } ( attr rmsd >= 1.867358 and attr rmsd <= 1.987358 ) (( attr rmsd >= 1.735118 and attr rmsd <= 1.815118 ) and bondedto ( attr rmsd >= 32.45051 and attr rmsd <= 34.05051 )) 2.5 2.5 0.2 peak 975 ppm1 1.927358 ppm2 1.775118 volume 246000000 weight 1.0 REMARK dnoe: 1.739651 position 1.935155 1.769699 ASSI { 976 } ( attr rmsd >= 1.709699 and attr rmsd <= 1.829699 ) (( attr rmsd >= 1.895155 and attr rmsd <= 1.975155 ) and bondedto ( attr rmsd >= 32.48573 and attr rmsd <= 34.08573 )) 2.5 2.5 0.2 peak 976 ppm1 1.769699 ppm2 1.935155 volume 274000000 weight 1.0 REMARK dnoe: 2.191823 position 1.935155 1.614575 ASSI { 977 } ( attr rmsd >= 1.554575 and attr rmsd <= 1.674575 ) (( attr rmsd >= 1.895155 and attr rmsd <= 1.975155 ) and bondedto ( attr rmsd >= 32.53932 and attr rmsd <= 34.13932 )) 2.5 2.5 0.2 peak 977 ppm1 1.614575 ppm2 1.935155 volume 68500000 weight 1.0 REMARK dnoe: 2.721325 position 1.512139 1.715864 ASSI { 978 } ( attr rmsd >= 1.655864 and attr rmsd <= 1.775864 ) (( attr rmsd >= 1.472139 and attr rmsd <= 1.552139 ) and bondedto ( attr rmsd >= 32.10315 and attr rmsd <= 33.70315 )) 3.0 3.0 0.5999999 peak 978 ppm1 1.715864 ppm2 1.512139 volume 18700000 weight 1.0 REMARK dnoe: 2.762197 position 1.514954 0.770426 ASSI { 981 } ( attr rmsd >= 0.710426 and attr rmsd <= 0.830426 ) (( attr rmsd >= 1.474954 and attr rmsd <= 1.554954 ) and bondedto ( attr rmsd >= 32.14690 and attr rmsd <= 33.74690 )) 3.0 3.0 0.5999999 peak 981 ppm1 0.770426 ppm2 1.514954 volume 17100000 weight 1.0 REMARK dnoe: 2.880351 position 1.211409 0.7493088 ASSI { 982 } ( attr rmsd >= 0.6893088 and attr rmsd <= 0.8093088 ) (( attr rmsd >= 1.171409 and attr rmsd <= 1.251409 ) and bondedto ( attr rmsd >= 32.23899 and attr rmsd <= 33.83899 )) 3.0 3.0 0.5999999 peak 982 ppm1 0.7493088 ppm2 1.211409 volume 13300000 weight 1.0 REMARK dnoe: 2.359637 position 1.213871 1.4993 ASSI { 983 } ( attr rmsd >= 1.4393 and attr rmsd <= 1.5593 ) (( attr rmsd >= 1.173871 and attr rmsd <= 1.253871 ) and bondedto ( attr rmsd >= 32.21580 and attr rmsd <= 33.81580 )) 2.5 2.5 0.2 peak 983 ppm1 1.4993 ppm2 1.213871 volume 44000000 weight 1.0 REMARK dnoe: 3.420773 position 1.21434 1.701772 ASSI { 984 } ( attr rmsd >= 1.641772 and attr rmsd <= 1.761772 ) (( attr rmsd >= 1.17434 and attr rmsd <= 1.25434 ) and bondedto ( attr rmsd >= 32.18868 and attr rmsd <= 33.78868 )) 3.6 3.6 1.4 peak 984 ppm1 1.701772 ppm2 1.21434 volume 4740000 weight 1.0 REMARK dnoe: 2.707039 position 4.885925 9.085386 ASSI { 985 } ( attr rmsd >= 9.025386 and attr rmsd <= 9.145387 ) (( attr rmsd >= 4.845925 and attr rmsd <= 4.925925 ) and bondedto ( attr rmsd >= 59.58195 and attr rmsd <= 61.18195 )) 3.0 3.0 0.5999999 peak 985 ppm1 9.085386 ppm2 4.885925 volume 19300000 weight 1.0 REMARK dnoe: 2.767618 position 3.992292 8.541217 ASSI { 987 } ( attr rmsd >= 8.481216 and attr rmsd <= 8.601217 ) (( attr rmsd >= 3.952292 and attr rmsd <= 4.032292 ) and bondedto ( attr rmsd >= 59.44195 and attr rmsd <= 61.04195 )) 3.0 3.0 0.5999999 peak 987 ppm1 8.541217 ppm2 3.992292 volume 16900000 weight 1.0 REMARK dnoe: 3.366218 position 3.997005 7.96158 ASSI { 988 } ( attr rmsd >= 7.90158 and attr rmsd <= 8.02158 ) (( attr rmsd >= 3.957005 and attr rmsd <= 4.037005 ) and bondedto ( attr rmsd >= 59.55854 and attr rmsd <= 61.15854 )) 3.6 3.6 1.4 peak 988 ppm1 7.96158 ppm2 3.997005 volume 5220000 weight 1.0 REMARK dnoe: 3.176727 position 3.737967 8.370711 ASSI { 990 } ( attr rmsd >= 8.310711 and attr rmsd <= 8.430712 ) (( attr rmsd >= 3.697967 and attr rmsd <= 3.777967 ) and bondedto ( attr rmsd >= 59.49401 and attr rmsd <= 61.09401 )) 3.6 3.6 1.4 peak 990 ppm1 8.370711 ppm2 3.737967 volume 7390000 weight 1.0 REMARK dnoe: 3.424395 position 3.739468 8.049314 ASSI { 991 } ( attr rmsd >= 7.989314 and attr rmsd <= 8.109314 ) (( attr rmsd >= 3.699468 and attr rmsd <= 3.779468 ) and bondedto ( attr rmsd >= 59.40717 and attr rmsd <= 61.00717 )) 3.6 3.6 1.4 peak 991 ppm1 8.049314 ppm2 3.739468 volume 4710000 weight 1.0 REMARK dnoe: 3.532302 position 3.742422 6.552101 ASSI { 992 } ( attr rmsd >= 6.492101 and attr rmsd <= 6.612101 ) (( attr rmsd >= 3.702422 and attr rmsd <= 3.782422 ) and bondedto ( attr rmsd >= 59.56641 and attr rmsd <= 61.16641 )) 3.6 3.6 1.4 peak 992 ppm1 6.552101 ppm2 3.742422 volume 3910000 weight 1.0 REMARK dnoe: 2.968476 position 3.990886 4.595016 ASSI { 993 } ( attr rmsd >= 4.535016 and attr rmsd <= 4.655016 ) (( attr rmsd >= 3.950886 and attr rmsd <= 4.030886 ) and bondedto ( attr rmsd >= 59.57144 and attr rmsd <= 61.17144 )) 3.0 3.0 0.5999999 peak 993 ppm1 4.595016 ppm2 3.990886 volume 11100000 weight 1.0 REMARK dnoe: 3.370537 position 3.743032 -0.0230899 ASSI { 994 } ( attr rmsd >= -0.0830899 and attr rmsd <= 0.0369101 ) (( attr rmsd >= 3.703032 and attr rmsd <= 3.783032 ) and bondedto ( attr rmsd >= 59.56488 and attr rmsd <= 61.16488 )) 3.6 3.6 1.4 peak 994 ppm1 -0.0230899 ppm2 3.743032 volume 5180000 weight 1.0 REMARK dnoe: 2.829504 position 3.740945 0.1648383 ASSI { 995 } ( attr rmsd >= 0.1048383 and attr rmsd <= 0.2248383 ) (( attr rmsd >= 3.700945 and attr rmsd <= 3.780945 ) and bondedto ( attr rmsd >= 59.49773 and attr rmsd <= 61.09773 )) 3.0 3.0 0.5999999 peak 995 ppm1 0.1648383 ppm2 3.740945 volume 14800000 weight 1.0 REMARK dnoe: 3.142253 position 3.738858 0.43891 ASSI { 996 } ( attr rmsd >= 0.37891 and attr rmsd <= 0.49891 ) (( attr rmsd >= 3.698858 and attr rmsd <= 3.778858 ) and bondedto ( attr rmsd >= 59.51129 and attr rmsd <= 61.11129 )) 3.6 3.6 1.4 peak 996 ppm1 0.43891 ppm2 3.738858 volume 0.789e+07 weight 1.0 REMARK dnoe: 3.172449 position 3.738858 1.026173 ASSI { 997 } ( attr rmsd >= 0.966173 and attr rmsd <= 1.086173 ) (( attr rmsd >= 3.698858 and attr rmsd <= 3.778858 ) and bondedto ( attr rmsd >= 59.49773 and attr rmsd <= 61.09773 )) 3.6 3.6 1.4 peak 997 ppm1 1.026173 ppm2 3.738858 volume 7450000 weight 1.0 REMARK dnoe: 3.093268 position 3.738858 1.20235 ASSI { 998 } ( attr rmsd >= 1.14235 and attr rmsd <= 1.26235 ) (( attr rmsd >= 3.698858 and attr rmsd <= 3.778858 ) and bondedto ( attr rmsd >= 59.61169 and attr rmsd <= 61.21169 )) 3.6 3.6 1.4 peak 998 ppm1 1.20235 ppm2 3.738858 volume 8670000 weight 1.0 REMARK dnoe: 2.866161 position 3.981858 1.625144 ASSI { 999 } ( attr rmsd >= 1.565144 and attr rmsd <= 1.685144 ) (( attr rmsd >= 3.941858 and attr rmsd <= 4.021858 ) and bondedto ( attr rmsd >= 59.51676 and attr rmsd <= 61.11676 )) 3.0 3.0 0.5999999 peak 999 ppm1 1.625144 ppm2 3.981858 volume 13699999 weight 1.0 REMARK dnoe: 2.996096 position 3.994333 1.260567 ASSI { 1000 } ( attr rmsd >= 1.200567 and attr rmsd <= 1.320567 ) (( attr rmsd >= 3.954333 and attr rmsd <= 4.034333 ) and bondedto ( attr rmsd >= 59.47476 and attr rmsd <= 61.07476 )) 3.0 3.0 0.5999999 peak 1000 ppm1 1.260567 ppm2 3.994333 volume 10500000 weight 1.0 REMARK dnoe: 3.039599 position 3.994333 0.9640033 ASSI { 1001 } ( attr rmsd >= 0.9040033 and attr rmsd <= 1.024003 ) (( attr rmsd >= 3.954333 and attr rmsd <= 4.034333 ) and bondedto ( attr rmsd >= 59.45093 and attr rmsd <= 61.05093 )) 3.6 3.6 1.4 peak 1001 ppm1 0.9640033 ppm2 3.994333 volume 9630000 weight 1.0 REMARK dnoe: 2.883976 position 3.996396 0.6674609 ASSI { 1002 } ( attr rmsd >= 0.6074609 and attr rmsd <= 0.7274609 ) (( attr rmsd >= 3.956396 and attr rmsd <= 4.036396 ) and bondedto ( attr rmsd >= 59.49882 and attr rmsd <= 61.09882 )) 3.0 3.0 0.5999999 peak 1002 ppm1 0.6674609 ppm2 3.996396 volume 13200000 weight 1.0 REMARK dnoe: 2.813879 position 3.991824 0.3272877 ASSI { 1003 } ( attr rmsd >= 0.2672877 and attr rmsd <= 0.3872877 ) (( attr rmsd >= 3.951824 and attr rmsd <= 4.031824 ) and bondedto ( attr rmsd >= 59.47476 and attr rmsd <= 61.07476 )) 3.0 3.0 0.5999999 peak 1003 ppm1 0.3272877 ppm2 3.991824 volume 15300000 weight 1.0 REMARK dnoe: 2.778689 position 4.885315 0.6786962 ASSI { 1004 } ( attr rmsd >= 0.6186962 and attr rmsd <= 0.7386962 ) (( attr rmsd >= 4.845315 and attr rmsd <= 4.925315 ) and bondedto ( attr rmsd >= 59.42117 and attr rmsd <= 61.02117 )) 3.0 3.0 0.5999999 peak 1004 ppm1 0.6786962 ppm2 4.885315 volume 16500001 weight 1.0 REMARK dnoe: 3.083855 position 4.889466 1.403747 ASSI { 1005 } ( attr rmsd >= 1.343747 and attr rmsd <= 1.463747 ) (( attr rmsd >= 4.849466 and attr rmsd <= 4.929466 ) and bondedto ( attr rmsd >= 59.27330 and attr rmsd <= 60.87330 )) 3.6 3.6 1.4 peak 1005 ppm1 1.403747 ppm2 4.889466 volume 8830000 weight 1.0 REMARK dnoe: 3.204039 position 4.067024 0.6438947 ASSI { 1006 } ( attr rmsd >= 0.5838947 and attr rmsd <= 0.7038947 ) (( attr rmsd >= 4.027024 and attr rmsd <= 4.107024 ) and bondedto ( attr rmsd >= 59.61082 and attr rmsd <= 61.21082 )) 3.6 3.6 1.4 peak 1006 ppm1 0.6438947 ppm2 4.067024 volume 7020000 weight 1.0 REMARK dnoe: 2.951012 position -0.0521979 8.422871 ASSI { 1007 } ( attr rmsd >= 8.36287 and attr rmsd <= 8.482871 ) (( attr rmsd >= -0.0921979 and attr rmsd <= -0.0121979 ) and bondedto ( attr rmsd >= 31.68666 and attr rmsd <= 33.28666 )) 3.0 3.0 0.5999999 peak 1007 ppm1 8.422871 ppm2 -0.0521979 volume 11500000 weight 1.0 REMARK dnoe: 3.242085 position 2.346353 7.73101 ASSI { 1008 } ( attr rmsd >= 7.67101 and attr rmsd <= 7.79101 ) (( attr rmsd >= 2.306353 and attr rmsd <= 2.386353 ) and bondedto ( attr rmsd >= 31.78554 and attr rmsd <= 33.38554 )) 3.6 3.6 1.4 peak 1008 ppm1 7.73101 ppm2 2.346353 volume 6540000 weight 1.0 REMARK dnoe: 3.371623 position 2.340749 7.876123 ASSI { 1009 } ( attr rmsd >= 7.816123 and attr rmsd <= 7.936123 ) (( attr rmsd >= 2.300749 and attr rmsd <= 2.380749 ) and bondedto ( attr rmsd >= 31.74682 and attr rmsd <= 33.34682 )) 3.6 3.6 1.4 peak 1009 ppm1 7.876123 ppm2 2.340749 volume 5170000 weight 1.0 REMARK dnoe: 3.132406 position 1.798613 7.732707 ASSI { 1010 } ( attr rmsd >= 7.672707 and attr rmsd <= 7.792707 ) (( attr rmsd >= 1.758613 and attr rmsd <= 1.838613 ) and bondedto ( attr rmsd >= 31.84153 and attr rmsd <= 33.44153 )) 3.6 3.6 1.4 peak 1010 ppm1 7.732707 ppm2 1.798613 volume 8040000 weight 1.0 REMARK dnoe: 3.459554 position 1.792986 7.883685 ASSI { 1011 } ( attr rmsd >= 7.823685 and attr rmsd <= 7.943685 ) (( attr rmsd >= 1.752986 and attr rmsd <= 1.832986 ) and bondedto ( attr rmsd >= 31.75294 and attr rmsd <= 33.35294 )) 3.6 3.6 1.4 peak 1011 ppm1 7.883685 ppm2 1.792986 volume 4430000 weight 1.0 REMARK dnoe: 3.218725 position 1.770569 8.019561 ASSI { 1012 } ( attr rmsd >= 7.959561 and attr rmsd <= 8.079561 ) (( attr rmsd >= 1.730569 and attr rmsd <= 1.810569 ) and bondedto ( attr rmsd >= 31.75294 and attr rmsd <= 33.35294 )) 3.6 3.6 1.4 peak 1012 ppm1 8.019561 ppm2 1.770569 volume 6830001 weight 1.0 REMARK dnoe: 3.503056 position 2.03228 8.017391 ASSI { 1013 } ( attr rmsd >= 7.957391 and attr rmsd <= 8.077392 ) (( attr rmsd >= 1.99228 and attr rmsd <= 2.07228 ) and bondedto ( attr rmsd >= 31.77504 and attr rmsd <= 33.37504 )) 3.6 3.6 1.4 peak 1013 ppm1 8.017391 ppm2 2.03228 volume 0.411e+07 weight 1.0 REMARK dnoe: 3.287163 position 2.030428 8.332301 ASSI { 1014 } ( attr rmsd >= 8.272301 and attr rmsd <= 8.392302 ) (( attr rmsd >= 1.990428 and attr rmsd <= 2.070428 ) and bondedto ( attr rmsd >= 31.81944 and attr rmsd <= 33.41944 )) 3.6 3.6 1.4 peak 1014 ppm1 8.332301 ppm2 2.030428 volume 6020000 weight 1.0 REMARK dnoe: 3.228248 position 1.862159 8.347382 ASSI { 1015 } ( attr rmsd >= 8.287381 and attr rmsd <= 8.407382 ) (( attr rmsd >= 1.822159 and attr rmsd <= 1.902159 ) and bondedto ( attr rmsd >= 31.73085 and attr rmsd <= 33.33085 )) 3.6 3.6 1.4 peak 1015 ppm1 8.347382 ppm2 1.862159 volume 6710000 weight 1.0 REMARK dnoe: 3.374894 position 1.867764 8.185619 ASSI { 1016 } ( attr rmsd >= 8.125619 and attr rmsd <= 8.24562 ) (( attr rmsd >= 1.827764 and attr rmsd <= 1.907764 ) and bondedto ( attr rmsd >= 31.86363 and attr rmsd <= 33.46363 )) 3.6 3.6 1.4 peak 1016 ppm1 8.185619 ppm2 1.867764 volume 5140000 weight 1.0 REMARK dnoe: 3.541418 position 2.03228 8.183472 ASSI { 1017 } ( attr rmsd >= 8.123471 and attr rmsd <= 8.243472 ) (( attr rmsd >= 1.99228 and attr rmsd <= 2.07228 ) and bondedto ( attr rmsd >= 31.88572 and attr rmsd <= 33.48572 )) 3.6 3.6 1.4 peak 1017 ppm1 8.183472 ppm2 2.03228 volume 3850000 weight 1.0 REMARK dnoe: 3.048635 position 1.778049 8.761497 ASSI { 1018 } ( attr rmsd >= 8.701496 and attr rmsd <= 8.821497 ) (( attr rmsd >= 1.738049 and attr rmsd <= 1.818049 ) and bondedto ( attr rmsd >= 31.86363 and attr rmsd <= 33.46363 )) 3.6 3.6 1.4 peak 1018 ppm1 8.761497 ppm2 1.778049 volume 9460000 weight 1.0 REMARK dnoe: 2.895048 position 2.034156 8.750713 ASSI { 1019 } ( attr rmsd >= 8.690713 and attr rmsd <= 8.810714 ) (( attr rmsd >= 1.994156 and attr rmsd <= 2.074156 ) and bondedto ( attr rmsd >= 31.84153 and attr rmsd <= 33.44153 )) 3.0 3.0 0.5999999 peak 1019 ppm1 8.750713 ppm2 2.034156 volume 12899999 weight 1.0 REMARK dnoe: 3.010607 position 1.878996 8.703259 ASSI { 1020 } ( attr rmsd >= 8.643259 and attr rmsd <= 8.76326 ) (( attr rmsd >= 1.838996 and attr rmsd <= 1.918996 ) and bondedto ( attr rmsd >= 31.86363 and attr rmsd <= 33.46363 )) 3.6 3.6 1.4 peak 1020 ppm1 8.703259 ppm2 1.878996 volume 10200000 weight 1.0 REMARK dnoe: 3.115834 position 1.996778 9.050499 ASSI { 1021 } ( attr rmsd >= 8.990499 and attr rmsd <= 9.110499 ) (( attr rmsd >= 1.956778 and attr rmsd <= 2.036778 ) and bondedto ( attr rmsd >= 31.62038 and attr rmsd <= 33.22038 )) 3.6 3.6 1.4 peak 1021 ppm1 9.050499 ppm2 1.996778 volume 8300000 weight 1.0 REMARK dnoe: 3.242085 position 2.082766 9.039715 ASSI { 1022 } ( attr rmsd >= 8.979714 and attr rmsd <= 9.099715 ) (( attr rmsd >= 2.042766 and attr rmsd <= 2.122766 ) and bondedto ( attr rmsd >= 31.55389 and attr rmsd <= 33.15389 )) 3.6 3.6 1.4 peak 1022 ppm1 9.039715 ppm2 2.082766 volume 6540000 weight 1.0 REMARK dnoe: 3.467425 position 2.084641 9.272648 ASSI { 1023 } ( attr rmsd >= 9.212647 and attr rmsd <= 9.332648 ) (( attr rmsd >= 2.044641 and attr rmsd <= 2.124641 ) and bondedto ( attr rmsd >= 31.75294 and attr rmsd <= 33.35294 )) 3.6 3.6 1.4 peak 1023 ppm1 9.272648 ppm2 2.084641 volume 4370000 weight 1.0 REMARK dnoe: 3.535323 position 2.004236 9.253228 ASSI { 1024 } ( attr rmsd >= 9.193228 and attr rmsd <= 9.313229 ) (( attr rmsd >= 1.964236 and attr rmsd <= 2.044236 ) and bondedto ( attr rmsd >= 31.64248 and attr rmsd <= 33.24248 )) 3.6 3.6 1.4 peak 1024 ppm1 9.253228 ppm2 2.004236 volume 3890000 weight 1.0 REMARK dnoe: 3.095055 position 0.6159511 4.126056 ASSI { 1025 } ( attr rmsd >= 4.066056 and attr rmsd <= 4.186056 ) (( attr rmsd >= 0.5759511 and attr rmsd <= 0.6559511 ) and bondedto ( attr rmsd >= 31.75294 and attr rmsd <= 33.35294 )) 3.6 3.6 1.4 peak 1025 ppm1 4.126056 ppm2 0.6159511 volume 8640000 weight 1.0 REMARK dnoe: 2.873195 position -0.0542617 4.120878 ASSI { 1026 } ( attr rmsd >= 4.060878 and attr rmsd <= 4.180878 ) (( attr rmsd >= -0.0942617 and attr rmsd <= -0.0142617 ) and bondedto ( attr rmsd >= 31.66457 and attr rmsd <= 33.26457 )) 3.0 3.0 0.5999999 peak 1026 ppm1 4.120878 ppm2 -0.0542617 volume 13500001 weight 1.0 REMARK dnoe: 2.964042 position 1.773453 5.150463 ASSI { 1027 } ( attr rmsd >= 5.090463 and attr rmsd <= 5.210463 ) (( attr rmsd >= 1.733453 and attr rmsd <= 1.813453 ) and bondedto ( attr rmsd >= 31.81944 and attr rmsd <= 33.41944 )) 3.0 3.0 0.5999999 peak 1027 ppm1 5.150463 ppm2 1.773453 volume 11200000 weight 1.0 REMARK dnoe: 2.646602 position 2.342625 4.481266 ASSI { 1028 } ( attr rmsd >= 4.421266 and attr rmsd <= 4.541266 ) (( attr rmsd >= 2.302625 and attr rmsd <= 2.382625 ) and bondedto ( attr rmsd >= 31.75316 and attr rmsd <= 33.35316 )) 3.0 3.0 0.5999999 peak 1028 ppm1 4.481266 ppm2 2.342625 volume 22100000 weight 1.0 REMARK dnoe: 2.498781 position 2.218393 4.503586 ASSI { 1029 } ( attr rmsd >= 4.443586 and attr rmsd <= 4.563586 ) (( attr rmsd >= 2.178393 and attr rmsd <= 2.258393 ) and bondedto ( attr rmsd >= 31.35483 and attr rmsd <= 32.95483 )) 2.5 2.5 0.2 peak 1029 ppm1 4.503586 ppm2 2.218393 volume 31200000 weight 1.0 REMARK dnoe: 2.201023 position 2.220245 4.337507 ASSI { 1030 } ( attr rmsd >= 4.277507 and attr rmsd <= 4.397507 ) (( attr rmsd >= 2.180245 and attr rmsd <= 2.260245 ) and bondedto ( attr rmsd >= 31.42133 and attr rmsd <= 33.02133 )) 2.5 2.5 0.2 peak 1030 ppm1 4.337507 ppm2 2.220245 volume 66800000 weight 1.0 REMARK dnoe: 2.835928 position 2.02956 4.556219 ASSI { 1031 } ( attr rmsd >= 4.496219 and attr rmsd <= 4.616219 ) (( attr rmsd >= 1.98956 and attr rmsd <= 2.06956 ) and bondedto ( attr rmsd >= 31.86319 and attr rmsd <= 33.46319 )) 3.0 3.0 0.5999999 peak 1031 ppm1 4.556219 ppm2 2.02956 volume 14600000 weight 1.0 REMARK dnoe: 2.596243 position 1.790266 4.341825 ASSI { 1032 } ( attr rmsd >= 4.281825 and attr rmsd <= 4.401825 ) (( attr rmsd >= 1.750266 and attr rmsd <= 1.830266 ) and bondedto ( attr rmsd >= 31.44342 and attr rmsd <= 33.04342 )) 3.0 3.0 0.5999999 peak 1032 ppm1 4.341825 ppm2 1.790266 volume 24800000 weight 1.0 REMARK dnoe: 3.586267 position 2.349237 3.519717 ASSI { 1033 } ( attr rmsd >= 3.459717 and attr rmsd <= 3.579717 ) (( attr rmsd >= 2.309237 and attr rmsd <= 2.389237 ) and bondedto ( attr rmsd >= 31.78094 and attr rmsd <= 33.38094 )) 3.6 3.6 1.4 peak 1033 ppm1 3.519717 ppm2 2.349237 volume 3570000 weight 1.0 REMARK dnoe: 3.271062 position 2.349237 3.796108 ASSI { 1034 } ( attr rmsd >= 3.736108 and attr rmsd <= 3.856108 ) (( attr rmsd >= 2.309237 and attr rmsd <= 2.389237 ) and bondedto ( attr rmsd >= 31.77875 and attr rmsd <= 33.37875 )) 3.6 3.6 1.4 peak 1034 ppm1 3.796108 ppm2 2.349237 volume 6200000 weight 1.0 REMARK dnoe: 2.492169 position 2.216517 3.701264 ASSI { 1035 } ( attr rmsd >= 3.641264 and attr rmsd <= 3.761264 ) (( attr rmsd >= 2.176517 and attr rmsd <= 2.256517 ) and bondedto ( attr rmsd >= 31.35483 and attr rmsd <= 32.95483 )) 2.5 2.5 0.2 peak 1035 ppm1 3.701264 ppm2 2.216517 volume 31700000 weight 1.0 REMARK dnoe: 2.972957 position 2.027684 3.737934 ASSI { 1036 } ( attr rmsd >= 3.677934 and attr rmsd <= 3.797934 ) (( attr rmsd >= 1.987684 and attr rmsd <= 2.067684 ) and bondedto ( attr rmsd >= 31.88572 and attr rmsd <= 33.48572 )) 3.0 3.0 0.5999999 peak 1036 ppm1 3.737934 ppm2 2.027684 volume 11000000 weight 1.0 REMARK dnoe: 2.682145 position 1.794018 3.789685 ASSI { 1037 } ( attr rmsd >= 3.729685 and attr rmsd <= 3.849685 ) (( attr rmsd >= 1.754018 and attr rmsd <= 1.834018 ) and bondedto ( attr rmsd >= 31.84153 and attr rmsd <= 33.44153 )) 3.0 3.0 0.5999999 peak 1037 ppm1 3.789685 ppm2 1.794018 volume 20400000 weight 1.0 REMARK dnoe: 2.548829 position 1.779737 3.563218 ASSI { 1038 } ( attr rmsd >= 3.503218 and attr rmsd <= 3.623218 ) (( attr rmsd >= 1.739737 and attr rmsd <= 1.819737 ) and bondedto ( attr rmsd >= 31.42286 and attr rmsd <= 33.02286 )) 3.0 3.0 0.5999999 peak 1038 ppm1 3.563218 ppm2 1.779737 volume 27700002 weight 1.0 REMARK dnoe: 2.630963 position 1.79587 4.488829 ASSI { 1039 } ( attr rmsd >= 4.428829 and attr rmsd <= 4.548829 ) (( attr rmsd >= 1.75587 and attr rmsd <= 1.83587 ) and bondedto ( attr rmsd >= 31.73851 and attr rmsd <= 33.33851 )) 3.0 3.0 0.5999999 peak 1039 ppm1 4.488829 ppm2 1.79587 volume 22900000 weight 1.0 REMARK dnoe: 2.591045 position 0.6184368 -0.059309 ASSI { 1040 } ( attr rmsd >= -0.119309 and attr rmsd <= 0.6910004e-03 ) (( attr rmsd >= 0.5784368 and attr rmsd <= 0.6584368 ) and bondedto ( attr rmsd >= 31.64991 and attr rmsd <= 33.24991 )) 3.0 3.0 0.5999999 peak 1040 ppm1 -0.059309 ppm2 0.6184368 volume 25099998 weight 1.0 REMARK dnoe: 2.401438 position -0.0494781 0.6180086 ASSI { 1041 } ( attr rmsd >= 0.5580086 and attr rmsd <= 0.6780086 ) (( attr rmsd >= -0.0894781 and attr rmsd <= -0.0094781 ) and bondedto ( attr rmsd >= 31.66501 and attr rmsd <= 33.26501 )) 2.5 2.5 0.2 peak 1041 ppm1 0.6180086 ppm2 -0.0494781 volume 39600000 weight 1.0 REMARK dnoe: 2.934244 position 0.6102762 1.099643 ASSI { 1042 } ( attr rmsd >= 1.039643 and attr rmsd <= 1.159643 ) (( attr rmsd >= 0.5702762 and attr rmsd <= 0.6502762 ) and bondedto ( attr rmsd >= 31.68841 and attr rmsd <= 33.28841 )) 3.0 3.0 0.5999999 peak 1042 ppm1 1.099643 ppm2 0.6102762 volume 11900000 weight 1.0 REMARK dnoe: 2.675627 position -0.0454211 1.099643 ASSI { 1043 } ( attr rmsd >= 1.039643 and attr rmsd <= 1.159643 ) (( attr rmsd >= -0.0854211 and attr rmsd <= -0.0054211 ) and bondedto ( attr rmsd >= 31.72757 and attr rmsd <= 33.32757 )) 3.0 3.0 0.5999999 peak 1043 ppm1 1.099643 ppm2 -0.0454211 volume 20700000 weight 1.0 REMARK dnoe: 3.411244 position -0.0494781 1.498506 ASSI { 1044 } ( attr rmsd >= 1.438506 and attr rmsd <= 1.558506 ) (( attr rmsd >= -0.0894781 and attr rmsd <= -0.0094781 ) and bondedto ( attr rmsd >= 31.59304 and attr rmsd <= 33.19304 )) 3.6 3.6 1.4 peak 1044 ppm1 1.498506 ppm2 -0.0494781 volume 4820000 weight 1.0 REMARK dnoe: 4.212089 position 0.6225166 1.502265 ASSI { 1045 } ( attr rmsd >= 1.442265 and attr rmsd <= 1.562265 ) (( attr rmsd >= 0.5825166 and attr rmsd <= 0.6625166 ) and bondedto ( attr rmsd >= 31.57160 and attr rmsd <= 33.17160 )) 4.2 4.2 1.8 peak 1045 ppm1 1.502265 ppm2 0.6225166 volume 0.136e+07 weight 1.0 REMARK dnoe: 2.390497 position 2.345626 2.00115 ASSI { 1046 } ( attr rmsd >= 1.94115 and attr rmsd <= 2.06115 ) (( attr rmsd >= 2.305626 and attr rmsd <= 2.385626 ) and bondedto ( attr rmsd >= 31.68863 and attr rmsd <= 33.28863 )) 2.5 2.5 0.2 peak 1046 ppm1 2.00115 ppm2 2.345626 volume 40700000 weight 1.0 REMARK dnoe: 2.299289 position 2.345626 1.794275 ASSI { 1047 } ( attr rmsd >= 1.734275 and attr rmsd <= 1.854275 ) (( attr rmsd >= 2.305626 and attr rmsd <= 2.385626 ) and bondedto ( attr rmsd >= 31.73413 and attr rmsd <= 33.33413 )) 2.5 2.5 0.2 peak 1047 ppm1 1.794275 ppm2 2.345626 volume 51400000 weight 1.0 REMARK dnoe: 1.82142 position 2.216963 1.783319 ASSI { 1048 } ( attr rmsd >= 1.723319 and attr rmsd <= 1.843319 ) (( attr rmsd >= 2.176963 and attr rmsd <= 2.256963 ) and bondedto ( attr rmsd >= 31.44342 and attr rmsd <= 33.04342 )) 2.5 2.5 0.2 peak 1048 ppm1 1.783319 ppm2 2.216963 volume 208000000 weight 1.0 REMARK dnoe: 1.700588 position 2.219049 1.899753 ASSI { 1049 } ( attr rmsd >= 1.839753 and attr rmsd <= 1.959753 ) (( attr rmsd >= 2.179049 and attr rmsd <= 2.259049 ) and bondedto ( attr rmsd >= 31.37692 and attr rmsd <= 32.97692 )) 2.5 2.5 0.2 peak 1049 ppm1 1.899753 ppm2 2.219049 volume 314000000 weight 1.0 REMARK dnoe: 1.867577 position 2.030217 1.849828 ASSI { 1050 } ( attr rmsd >= 1.789828 and attr rmsd <= 1.909828 ) (( attr rmsd >= 1.990217 and attr rmsd <= 2.070217 ) and bondedto ( attr rmsd >= 31.85182 and attr rmsd <= 33.45182 )) 2.5 2.5 0.2 peak 1050 ppm1 1.849828 ppm2 2.030217 volume 179000000 weight 1.0 REMARK dnoe: 2.433177 position 2.036454 1.501191 ASSI { 1051 } ( attr rmsd >= 1.441191 and attr rmsd <= 1.561191 ) (( attr rmsd >= 1.996454 and attr rmsd <= 2.076454 ) and bondedto ( attr rmsd >= 31.77766 and attr rmsd <= 33.37766 )) 2.5 2.5 0.2 peak 1051 ppm1 1.501191 ppm2 2.036454 volume 36600000 weight 1.0 REMARK dnoe: 2.101402 position 1.770545 1.507378 ASSI { 1052 } ( attr rmsd >= 1.447378 and attr rmsd <= 1.567378 ) (( attr rmsd >= 1.730545 and attr rmsd <= 1.810545 ) and bondedto ( attr rmsd >= 31.86363 and attr rmsd <= 33.46363 )) 2.5 2.5 0.2 peak 1052 ppm1 1.507378 ppm2 1.770545 volume 88200000 weight 1.0 REMARK dnoe: 2.938374 position 1.79784 1.095067 ASSI { 1053 } ( attr rmsd >= 1.035067 and attr rmsd <= 1.155067 ) (( attr rmsd >= 1.75784 and attr rmsd <= 1.83784 ) and bondedto ( attr rmsd >= 31.79997 and attr rmsd <= 33.39997 )) 3.0 3.0 0.5999999 peak 1053 ppm1 1.095067 ppm2 1.79784 volume 11800000 weight 1.0 REMARK dnoe: 3.487669 position 2.35184 1.081662 ASSI { 1054 } ( attr rmsd >= 1.021662 and attr rmsd <= 1.141662 ) (( attr rmsd >= 2.31184 and attr rmsd <= 2.39184 ) and bondedto ( attr rmsd >= 31.79582 and attr rmsd <= 33.39582 )) 3.6 3.6 1.4 peak 1054 ppm1 1.081662 ppm2 2.35184 volume 4220000 weight 1.0 REMARK dnoe: 2.584227 position 1.793689 0.7694163 ASSI { 1055 } ( attr rmsd >= 0.7094163 and attr rmsd <= 0.8294163 ) (( attr rmsd >= 1.753689 and attr rmsd <= 1.833689 ) and bondedto ( attr rmsd >= 31.82644 and attr rmsd <= 33.42644 )) 3.0 3.0 0.5999999 peak 1055 ppm1 0.7694163 ppm2 1.793689 volume 25500000 weight 1.0 REMARK dnoe: 1.864121 position 1.789539 2.197262 ASSI { 1056 } ( attr rmsd >= 2.137262 and attr rmsd <= 2.257262 ) (( attr rmsd >= 1.749539 and attr rmsd <= 1.829539 ) and bondedto ( attr rmsd >= 31.42133 and attr rmsd <= 33.02133 )) 2.5 2.5 0.2 peak 1056 ppm1 2.197262 ppm2 1.789539 volume 181000000 weight 1.0 REMARK dnoe: 2.133199 position 1.795752 2.336404 ASSI { 1057 } ( attr rmsd >= 2.276404 and attr rmsd <= 2.396404 ) (( attr rmsd >= 1.755752 and attr rmsd <= 1.835752 ) and bondedto ( attr rmsd >= 31.71729 and attr rmsd <= 33.31729 )) 2.5 2.5 0.2 peak 1057 ppm1 2.336404 ppm2 1.795752 volume 80600000 weight 1.0 REMARK dnoe: 2.887634 position 1.562273 9.202379 ASSI { 1058 } ( attr rmsd >= 9.142379 and attr rmsd <= 9.26238 ) (( attr rmsd >= 1.522273 and attr rmsd <= 1.602273 ) and bondedto ( attr rmsd >= 31.39267 and attr rmsd <= 32.99267 )) 3.0 3.0 0.5999999 peak 1058 ppm1 9.202379 ppm2 1.562273 volume 13100000 weight 1.0 REMARK dnoe: 3.44166 position 2.080608 6.954122 ASSI { 1059 } ( attr rmsd >= 6.894122 and attr rmsd <= 7.014122 ) (( attr rmsd >= 2.040608 and attr rmsd <= 2.120608 ) and bondedto ( attr rmsd >= 31.64248 and attr rmsd <= 33.24248 )) 3.6 3.6 1.4 peak 1059 ppm1 6.954122 ppm2 2.080608 volume 4570000 weight 1.0 REMARK dnoe: 3.405382 position 1.991292 6.948837 ASSI { 1060 } ( attr rmsd >= 6.888837 and attr rmsd <= 7.008837 ) (( attr rmsd >= 1.951292 and attr rmsd <= 2.031292 ) and bondedto ( attr rmsd >= 31.62038 and attr rmsd <= 33.22038 )) 3.6 3.6 1.4 peak 1060 ppm1 6.948837 ppm2 1.991292 volume 4870000 weight 1.0 REMARK dnoe: 3.864544 position 1.984234 6.557751 ASSI { 1061 } ( attr rmsd >= 6.497751 and attr rmsd <= 6.617751 ) (( attr rmsd >= 1.944234 and attr rmsd <= 2.024234 ) and bondedto ( attr rmsd >= 31.57598 and attr rmsd <= 33.17598 )) 4.2 4.2 1.8 peak 1061 ppm1 6.557751 ppm2 1.984234 volume 2280000 weight 1.0 REMARK dnoe: 3.818502 position 2.080608 6.571844 ASSI { 1062 } ( attr rmsd >= 6.511844 and attr rmsd <= 6.631844 ) (( attr rmsd >= 2.040608 and attr rmsd <= 2.120608 ) and bondedto ( attr rmsd >= 31.42133 and attr rmsd <= 33.02133 )) 4.2 4.2 1.8 peak 1062 ppm1 6.571844 ppm2 2.080608 volume 2450000 weight 1.0 REMARK dnoe: 2.775892 position 1.555238 4.965651 ASSI { 1063 } ( attr rmsd >= 4.905651 and attr rmsd <= 5.025651 ) (( attr rmsd >= 1.515238 and attr rmsd <= 1.595238 ) and bondedto ( attr rmsd >= 31.46814 and attr rmsd <= 33.06814 )) 3.0 3.0 0.5999999 peak 1063 ppm1 4.965651 ppm2 1.555238 volume 16599999 weight 1.0 REMARK dnoe: 2.612288 position 4.993414 1.176636 ASSI { 1064 } ( attr rmsd >= 1.116636 and attr rmsd <= 1.236636 ) (( attr rmsd >= 4.953414 and attr rmsd <= 5.033414 ) and bondedto ( attr rmsd >= 58.88657 and attr rmsd <= 60.48657 )) 3.0 3.0 0.5999999 peak 1064 ppm1 1.176636 ppm2 4.993414 volume 23900000 weight 1.0 REMARK dnoe: 2.986689 position 4.594715 3.798493 ASSI { 1065 } ( attr rmsd >= 3.738493 and attr rmsd <= 3.858493 ) (( attr rmsd >= 4.554715 and attr rmsd <= 4.634715 ) and bondedto ( attr rmsd >= 58.99965 and attr rmsd <= 60.59965 )) 3.0 3.0 0.5999999 peak 1065 ppm1 3.798493 ppm2 4.594715 volume 10700000 weight 1.0 REMARK dnoe: 2.494799 position 1.888469 4.500042 ASSI { 1066 } ( attr rmsd >= 4.440042 and attr rmsd <= 4.560042 ) (( attr rmsd >= 1.848469 and attr rmsd <= 1.928469 ) and bondedto ( attr rmsd >= 31.30977 and attr rmsd <= 32.90977 )) 2.5 2.5 0.2 peak 1066 ppm1 4.500042 ppm2 1.888469 volume 31500000 weight 1.0 REMARK dnoe: 2.801802 position 1.88256 4.339203 ASSI { 1067 } ( attr rmsd >= 4.279203 and attr rmsd <= 4.399203 ) (( attr rmsd >= 1.84256 and attr rmsd <= 1.92256 ) and bondedto ( attr rmsd >= 31.33252 and attr rmsd <= 32.93252 )) 3.0 3.0 0.5999999 peak 1067 ppm1 4.339203 ppm2 1.88256 volume 15700001 weight 1.0 REMARK dnoe: 3.03437 position 2.219143 3.929384 ASSI { 1068 } ( attr rmsd >= 3.869384 and attr rmsd <= 3.989384 ) (( attr rmsd >= 2.179143 and attr rmsd <= 2.259143 ) and bondedto ( attr rmsd >= 31.37758 and attr rmsd <= 32.97758 )) 3.6 3.6 1.4 peak 1068 ppm1 3.929384 ppm2 2.219143 volume 9730000 weight 1.0 REMARK dnoe: 2.615949 position 1.886523 3.920577 ASSI { 1069 } ( attr rmsd >= 3.860577 and attr rmsd <= 3.980577 ) (( attr rmsd >= 1.846523 and attr rmsd <= 1.926523 ) and bondedto ( attr rmsd >= 31.30977 and attr rmsd <= 32.90977 )) 3.0 3.0 0.5999999 peak 1069 ppm1 3.920577 ppm2 1.886523 volume 23700000 weight 1.0 REMARK dnoe: 2.517974 position 1.88453 3.670866 ASSI { 1070 } ( attr rmsd >= 3.610866 and attr rmsd <= 3.730866 ) (( attr rmsd >= 1.84453 and attr rmsd <= 1.92453 ) and bondedto ( attr rmsd >= 31.35723 and attr rmsd <= 32.95723 )) 3.0 3.0 0.5999999 peak 1070 ppm1 3.670866 ppm2 1.88453 volume 29800000 weight 1.0 REMARK dnoe: 2.669218 position 1.88453 3.781758 ASSI { 1071 } ( attr rmsd >= 3.721758 and attr rmsd <= 3.841758 ) (( attr rmsd >= 1.84453 and attr rmsd <= 1.92453 ) and bondedto ( attr rmsd >= 31.40033 and attr rmsd <= 33.00033 )) 3.0 3.0 0.5999999 peak 1071 ppm1 3.781758 ppm2 1.88453 volume 21000000 weight 1.0 REMARK dnoe: 3.429266 position 2.215204 4.103456 ASSI { 1072 } ( attr rmsd >= 4.043456 and attr rmsd <= 4.163456 ) (( attr rmsd >= 2.175204 and attr rmsd <= 2.255204 ) and bondedto ( attr rmsd >= 31.35505 and attr rmsd <= 32.95505 )) 3.6 3.6 1.4 peak 1072 ppm1 4.103456 ppm2 2.215204 volume 4670000 weight 1.0 REMARK dnoe: 3.104103 position 1.888469 4.088032 ASSI { 1073 } ( attr rmsd >= 4.028032 and attr rmsd <= 4.148032 ) (( attr rmsd >= 1.848469 and attr rmsd <= 1.928469 ) and bondedto ( attr rmsd >= 31.26449 and attr rmsd <= 32.86449 )) 3.6 3.6 1.4 peak 1073 ppm1 4.088032 ppm2 1.888469 volume 8490000 weight 1.0 REMARK dnoe: 2.396422 position 1.553832 1.902331 ASSI { 1075 } ( attr rmsd >= 1.842331 and attr rmsd <= 1.962331 ) (( attr rmsd >= 1.513832 and attr rmsd <= 1.593832 ) and bondedto ( attr rmsd >= 31.40033 and attr rmsd <= 33.00033 )) 2.5 2.5 0.2 peak 1075 ppm1 1.902331 ppm2 1.553832 volume 40100000 weight 1.0 REMARK dnoe: 1.893099 position 1.88453 2.229958 ASSI { 1076 } ( attr rmsd >= 2.169958 and attr rmsd <= 2.289958 ) (( attr rmsd >= 1.84453 and attr rmsd <= 1.92453 ) and bondedto ( attr rmsd >= 31.35789 and attr rmsd <= 32.95789 )) 2.5 2.5 0.2 peak 1076 ppm1 2.229958 ppm2 1.88453 volume 165000000 weight 1.0 REMARK dnoe: 3.374894 position 2.219143 1.156528 ASSI { 1079 } ( attr rmsd >= 1.096528 and attr rmsd <= 1.216528 ) (( attr rmsd >= 2.179143 and attr rmsd <= 2.259143 ) and bondedto ( attr rmsd >= 31.36905 and attr rmsd <= 32.96905 )) 3.6 3.6 1.4 peak 1079 ppm1 1.156528 ppm2 2.219143 volume 5140000 weight 1.0 REMARK dnoe: 3.23066 position 1.890415 1.158354 ASSI { 1080 } ( attr rmsd >= 1.098354 and attr rmsd <= 1.218354 ) (( attr rmsd >= 1.850415 and attr rmsd <= 1.930415 ) and bondedto ( attr rmsd >= 31.38480 and attr rmsd <= 32.98480 )) 3.6 3.6 1.4 peak 1080 ppm1 1.158354 ppm2 1.890415 volume 6680000 weight 1.0 REMARK dnoe: 2.673479 position 1.778869 3.706484 ASSI { 1081 } ( attr rmsd >= 3.646484 and attr rmsd <= 3.766484 ) (( attr rmsd >= 1.738869 and attr rmsd <= 1.818869 ) and bondedto ( attr rmsd >= 31.40033 and attr rmsd <= 33.00033 )) 3.0 3.0 0.5999999 peak 1081 ppm1 3.706484 ppm2 1.778869 volume 20800000 weight 1.0 REMARK dnoe: 2.632883 position 5.000331 9.446999 ASSI { 1082 } ( attr rmsd >= 9.386998 and attr rmsd <= 9.506999 ) (( attr rmsd >= 4.960331 and attr rmsd <= 5.040331 ) and bondedto ( attr rmsd >= 58.90625 and attr rmsd <= 60.50625 )) 3.0 3.0 0.5999999 peak 1082 ppm1 9.446999 ppm2 5.000331 volume 22800000 weight 1.0 REMARK dnoe: 2.813879 position 5.00195 6.891437 ASSI { 1083 } ( attr rmsd >= 6.831437 and attr rmsd <= 6.951437 ) (( attr rmsd >= 4.96195 and attr rmsd <= 5.04195 ) and bondedto ( attr rmsd >= 58.95087 and attr rmsd <= 60.55087 )) 3.0 3.0 0.5999999 peak 1083 ppm1 6.891437 ppm2 5.00195 volume 15300000 weight 1.0 REMARK dnoe: 3.440407 position 4.986778 8.630776 ASSI { 1085 } ( attr rmsd >= 8.570776 and attr rmsd <= 8.690777 ) (( attr rmsd >= 4.946778 and attr rmsd <= 5.026778 ) and bondedto ( attr rmsd >= 58.92856 and attr rmsd <= 60.52856 )) 3.6 3.6 1.4 peak 1085 ppm1 8.630776 ppm2 4.986778 volume 4580000 weight 1.0 REMARK dnoe: 2.906424 position 4.999464 6.568857 ASSI { 1086 } ( attr rmsd >= 6.508857 and attr rmsd <= 6.628857 ) (( attr rmsd >= 4.959464 and attr rmsd <= 5.039464 ) and bondedto ( attr rmsd >= 58.91457 and attr rmsd <= 60.51457 )) 3.0 3.0 0.5999999 peak 1086 ppm1 6.568857 ppm2 4.999464 volume 12600000 weight 1.0 REMARK dnoe: 3.498812 position 4.587048 3.648202 ASSI { 1087 } ( attr rmsd >= 3.588202 and attr rmsd <= 3.708202 ) (( attr rmsd >= 4.547048 and attr rmsd <= 4.627048 ) and bondedto ( attr rmsd >= 58.88371 and attr rmsd <= 60.48371 )) 3.6 3.6 1.4 peak 1087 ppm1 3.648202 ppm2 4.587048 volume 4140000 weight 1.0 REMARK dnoe: 3.5131 position 4.586367 1.175647 ASSI { 1088 } ( attr rmsd >= 1.115647 and attr rmsd <= 1.235647 ) (( attr rmsd >= 4.546367 and attr rmsd <= 4.626367 ) and bondedto ( attr rmsd >= 58.90953 and attr rmsd <= 60.50953 )) 3.6 3.6 1.4 peak 1088 ppm1 1.175647 ppm2 4.586367 volume 0.404e+07 weight 1.0 REMARK dnoe: 3.442917 position 5.001293 0.7495232 ASSI { 1089 } ( attr rmsd >= 0.6895232 and attr rmsd <= 0.8095232 ) (( attr rmsd >= 4.961293 and attr rmsd <= 5.041293 ) and bondedto ( attr rmsd >= 58.95677 and attr rmsd <= 60.55677 )) 3.6 3.6 1.4 peak 1089 ppm1 0.7495232 ppm2 5.001293 volume 4560000 weight 1.0 REMARK dnoe: 2.452542 position 1.719802 8.095072 ASSI { 1090 } ( attr rmsd >= 8.035071 and attr rmsd <= 8.155072 ) (( attr rmsd >= 1.679802 and attr rmsd <= 1.759802 ) and bondedto ( attr rmsd >= 30.73535 and attr rmsd <= 32.33535 )) 2.5 2.5 0.2 peak 1090 ppm1 8.095072 ppm2 1.719802 volume 34900000 weight 1.0 REMARK dnoe: 2.829504 position 2.966433 7.645983 ASSI { 1091 } ( attr rmsd >= 7.585983 and attr rmsd <= 7.705983 ) (( attr rmsd >= 2.926433 and attr rmsd <= 3.006433 ) and bondedto ( attr rmsd >= 30.56320 and attr rmsd <= 32.16320 )) 3.0 3.0 0.5999999 peak 1091 ppm1 7.645983 ppm2 2.966433 volume 14800000 weight 1.0 REMARK dnoe: 2.946757 position 1.79587 5.022686 ASSI { 1092 } ( attr rmsd >= 4.962686 and attr rmsd <= 5.082686 ) (( attr rmsd >= 1.75587 and attr rmsd <= 1.83587 ) and bondedto ( attr rmsd >= 30.65682 and attr rmsd <= 32.25682 )) 3.0 3.0 0.5999999 peak 1092 ppm1 5.022686 ppm2 1.79587 volume 11600000 weight 1.0 REMARK dnoe: 2.175714 position 2.264329 4.31437 ASSI { 1093 } ( attr rmsd >= 4.25437 and attr rmsd <= 4.37437 ) (( attr rmsd >= 2.224329 and attr rmsd <= 2.304329 ) and bondedto ( attr rmsd >= 30.74432 and attr rmsd <= 32.34432 )) 2.5 2.5 0.2 peak 1093 ppm1 4.31437 ppm2 2.264329 volume 71600000 weight 1.0 REMARK dnoe: 1.833365 position 2.956091 4.509817 ASSI { 1094 } ( attr rmsd >= 4.449817 and attr rmsd <= 4.569817 ) (( attr rmsd >= 2.916091 and attr rmsd <= 2.996091 ) and bondedto ( attr rmsd >= 30.22393 and attr rmsd <= 31.82393 )) 2.5 2.5 0.2 peak 1094 ppm1 4.509817 ppm2 2.956091 volume 200000000 weight 1.0 REMARK dnoe: 2.52942 position 1.770685 4.141287 ASSI { 1095 } ( attr rmsd >= 4.081287 and attr rmsd <= 4.201287 ) (( attr rmsd >= 1.730685 and attr rmsd <= 1.810685 ) and bondedto ( attr rmsd >= 30.38230 and attr rmsd <= 31.98230 )) 3.0 3.0 0.5999999 peak 1095 ppm1 4.141287 ppm2 1.770685 volume 29000000 weight 1.0 REMARK dnoe: 2.731149 position 1.710235 4.024552 ASSI { 1096 } ( attr rmsd >= 3.964552 and attr rmsd <= 4.084552 ) (( attr rmsd >= 1.670235 and attr rmsd <= 1.750235 ) and bondedto ( attr rmsd >= 30.72988 and attr rmsd <= 32.32988 )) 3.0 3.0 0.5999999 peak 1096 ppm1 4.024552 ppm2 1.710235 volume 18300000 weight 1.0 REMARK dnoe: 2.792977 position 1.581759 3.971533 ASSI { 1097 } ( attr rmsd >= 3.911533 and attr rmsd <= 4.031533 ) (( attr rmsd >= 1.541759 and attr rmsd <= 1.621759 ) and bondedto ( attr rmsd >= 30.47286 and attr rmsd <= 32.07286 )) 3.0 3.0 0.5999999 peak 1097 ppm1 3.971533 ppm2 1.581759 volume 16000000 weight 1.0 REMARK dnoe: 3.039073 position 1.584268 3.799567 ASSI { 1098 } ( attr rmsd >= 3.739567 and attr rmsd <= 3.859567 ) (( attr rmsd >= 1.544268 and attr rmsd <= 1.624268 ) and bondedto ( attr rmsd >= 30.58595 and attr rmsd <= 32.18595 )) 3.6 3.6 1.4 peak 1098 ppm1 3.799567 ppm2 1.584268 volume 9640000 weight 1.0 REMARK dnoe: 2.842455 position 1.725336 3.830437 ASSI { 1099 } ( attr rmsd >= 3.770437 and attr rmsd <= 3.890437 ) (( attr rmsd >= 1.685336 and attr rmsd <= 1.765336 ) and bondedto ( attr rmsd >= 30.76685 and attr rmsd <= 32.36685 )) 3.0 3.0 0.5999999 peak 1099 ppm1 3.830437 ppm2 1.725336 volume 14399999 weight 1.0 REMARK dnoe: 2.778689 position 1.934405 3.971533 ASSI { 1100 } ( attr rmsd >= 3.911533 and attr rmsd <= 4.031533 ) (( attr rmsd >= 1.894405 and attr rmsd <= 1.974405 ) and bondedto ( attr rmsd >= 30.54067 and attr rmsd <= 32.14067 )) 3.0 3.0 0.5999999 peak 1100 ppm1 3.971533 ppm2 1.934405 volume 16500001 weight 1.0 REMARK dnoe: 2.959654 position 1.725336 5.022686 ASSI { 1101 } ( attr rmsd >= 4.962686 and attr rmsd <= 5.082686 ) (( attr rmsd >= 1.685336 and attr rmsd <= 1.765336 ) and bondedto ( attr rmsd >= 30.66885 and attr rmsd <= 32.26885 )) 3.0 3.0 0.5999999 peak 1101 ppm1 5.022686 ppm2 1.725336 volume 11300000 weight 1.0 REMARK dnoe: 2.813879 position 1.927629 3.801178 ASSI { 1102 } ( attr rmsd >= 3.741178 and attr rmsd <= 3.861178 ) (( attr rmsd >= 1.887629 and attr rmsd <= 1.967629 ) and bondedto ( attr rmsd >= 30.74432 and attr rmsd <= 32.34432 )) 3.0 3.0 0.5999999 peak 1102 ppm1 3.801178 ppm2 1.927629 volume 15300000 weight 1.0 REMARK dnoe: 2.986689 position 2.967206 2.210624 ASSI { 1103 } ( attr rmsd >= 2.150624 and attr rmsd <= 2.270624 ) (( attr rmsd >= 2.927206 and attr rmsd <= 3.007206 ) and bondedto ( attr rmsd >= 30.56320 and attr rmsd <= 32.16320 )) 3.0 3.0 0.5999999 peak 1103 ppm1 2.210624 ppm2 2.967206 volume 10700000 weight 1.0 REMARK dnoe: 3.131757 position 2.967206 1.827014 ASSI { 1104 } ( attr rmsd >= 1.767014 and attr rmsd <= 1.887014 ) (( attr rmsd >= 2.927206 and attr rmsd <= 3.007206 ) and bondedto ( attr rmsd >= 30.72157 and attr rmsd <= 32.32157 )) 3.6 3.6 1.4 peak 1104 ppm1 1.827014 ppm2 2.967206 volume 8050000 weight 1.0 REMARK dnoe: 2.982062 position 2.967206 0.696054 ASSI { 1105 } ( attr rmsd >= 0.636054 and attr rmsd <= 0.756054 ) (( attr rmsd >= 2.927206 and attr rmsd <= 3.007206 ) and bondedto ( attr rmsd >= 30.58595 and attr rmsd <= 32.18595 )) 3.0 3.0 0.5999999 peak 1105 ppm1 0.696054 ppm2 2.967206 volume 10800000 weight 1.0 REMARK dnoe: 2.076645 position 2.2644 0.7713282 ASSI { 1106 } ( attr rmsd >= 0.7113282 and attr rmsd <= 0.8313282 ) (( attr rmsd >= 2.2244 and attr rmsd <= 2.3044 ) and bondedto ( attr rmsd >= 30.71194 and attr rmsd <= 32.31194 )) 2.5 2.5 0.2 peak 1106 ppm1 0.7713282 ppm2 2.2644 volume 94700000 weight 1.0 REMARK dnoe: 2.037994 position 1.722827 0.7689862 ASSI { 1107 } ( attr rmsd >= 0.7089862 and attr rmsd <= 0.8289862 ) (( attr rmsd >= 1.682827 and attr rmsd <= 1.762827 ) and bondedto ( attr rmsd >= 30.75197 and attr rmsd <= 32.35197 )) 2.5 2.5 0.2 peak 1107 ppm1 0.7689862 ppm2 1.722827 volume 106000000 weight 1.0 REMARK dnoe: 2.691012 position 1.717786 1.20873 ASSI { 1108 } ( attr rmsd >= 1.14873 and attr rmsd <= 1.26873 ) (( attr rmsd >= 1.677786 and attr rmsd <= 1.757786 ) and bondedto ( attr rmsd >= 30.72244 and attr rmsd <= 32.32244 )) 3.0 3.0 0.5999999 peak 1108 ppm1 1.20873 ppm2 1.717786 volume 20000000 weight 1.0 REMARK dnoe: 2.162333 position 1.931896 1.577904 ASSI { 1109 } ( attr rmsd >= 1.517904 and attr rmsd <= 1.637904 ) (( attr rmsd >= 1.891896 and attr rmsd <= 1.971896 ) and bondedto ( attr rmsd >= 30.58595 and attr rmsd <= 32.18595 )) 2.5 2.5 0.2 peak 1109 ppm1 1.577904 ppm2 1.931896 volume 74300000 weight 1.0 REMARK dnoe: 2.21506 position 1.584268 1.915199 ASSI { 1110 } ( attr rmsd >= 1.855199 and attr rmsd <= 1.975199 ) (( attr rmsd >= 1.544268 and attr rmsd <= 1.624268 ) and bondedto ( attr rmsd >= 30.51792 and attr rmsd <= 32.11792 )) 2.5 2.5 0.2 peak 1110 ppm1 1.915199 ppm2 1.584268 volume 64300000 weight 1.0 REMARK dnoe: 2.711742 position 1.584268 2.13346 ASSI { 1111 } ( attr rmsd >= 2.07346 and attr rmsd <= 2.19346 ) (( attr rmsd >= 1.544268 and attr rmsd <= 1.624268 ) and bondedto ( attr rmsd >= 30.56320 and attr rmsd <= 32.16320 )) 3.0 3.0 0.5999999 peak 1111 ppm1 2.13346 ppm2 1.584268 volume 19100000 weight 1.0 REMARK dnoe: 2.123647 position 1.916772 2.135651 ASSI { 1112 } ( attr rmsd >= 2.075651 and attr rmsd <= 2.195651 ) (( attr rmsd >= 1.876772 and attr rmsd <= 1.956772 ) and bondedto ( attr rmsd >= 30.60848 and attr rmsd <= 32.20848 )) 2.5 2.5 0.2 peak 1112 ppm1 2.135651 ppm2 1.916772 volume 82800000 weight 1.0 REMARK dnoe: 2.665005 position 1.725336 2.188562 ASSI { 1113 } ( attr rmsd >= 2.128562 and attr rmsd <= 2.248562 ) (( attr rmsd >= 1.685336 and attr rmsd <= 1.765336 ) and bondedto ( attr rmsd >= 30.51792 and attr rmsd <= 32.11792 )) 3.0 3.0 0.5999999 peak 1113 ppm1 2.188562 ppm2 1.725336 volume 21200000 weight 1.0 REMARK dnoe: 2.328911 position 1.722827 2.047466 ASSI { 1114 } ( attr rmsd >= 1.987466 and attr rmsd <= 2.107466 ) (( attr rmsd >= 1.682827 and attr rmsd <= 1.762827 ) and bondedto ( attr rmsd >= 30.58595 and attr rmsd <= 32.18595 )) 2.5 2.5 0.2 peak 1114 ppm1 2.047466 ppm2 1.722827 volume 47600000 weight 1.0 REMARK dnoe: 3.410066 position 1.937266 0.1058903 ASSI { 1115 } ( attr rmsd >= 0.0458903 and attr rmsd <= 0.1658903 ) (( attr rmsd >= 1.897266 and attr rmsd <= 1.977266 ) and bondedto ( attr rmsd >= 30.65376 and attr rmsd <= 32.25376 )) 3.6 3.6 1.4 peak 1115 ppm1 0.1058903 ppm2 1.937266 volume 4830000 weight 1.0 REMARK dnoe: 3.644712 position 1.57925 0.1058903 ASSI { 1116 } ( attr rmsd >= 0.0458903 and attr rmsd <= 0.1658903 ) (( attr rmsd >= 1.53925 and attr rmsd <= 1.61925 ) and bondedto ( attr rmsd >= 30.61416 and attr rmsd <= 32.21416 )) 4.2 4.2 1.8 peak 1116 ppm1 0.1058903 ppm2 1.57925 volume 3240000 weight 1.0 REMARK dnoe: 3.555408 position 1.93539 8.928308 ASSI { 1117 } ( attr rmsd >= 8.868307 and attr rmsd <= 8.988308 ) (( attr rmsd >= 1.89539 and attr rmsd <= 1.97539 ) and bondedto ( attr rmsd >= 30.54395 and attr rmsd <= 32.14395 )) 3.6 3.6 1.4 peak 1117 ppm1 8.928308 ppm2 1.93539 volume 0.376e+07 weight 1.0 REMARK dnoe: 2.810826 position 1.776595 8.269379 ASSI { 1118 } ( attr rmsd >= 8.209378 and attr rmsd <= 8.329379 ) (( attr rmsd >= 1.736595 and attr rmsd <= 1.816595 ) and bondedto ( attr rmsd >= 30.32148 and attr rmsd <= 31.92148 )) 3.0 3.0 0.5999999 peak 1118 ppm1 8.269379 ppm2 1.776595 volume 15400000 weight 1.0 REMARK dnoe: 2.946757 position 1.658108 8.269379 ASSI { 1119 } ( attr rmsd >= 8.209378 and attr rmsd <= 8.329379 ) (( attr rmsd >= 1.618108 and attr rmsd <= 1.698108 ) and bondedto ( attr rmsd >= 30.43283 and attr rmsd <= 32.03283 )) 3.0 3.0 0.5999999 peak 1119 ppm1 8.269379 ppm2 1.658108 volume 11600000 weight 1.0 REMARK dnoe: 2.502808 position 2.916604 6.794744 ASSI { 1121 } ( attr rmsd >= 6.734744 and attr rmsd <= 6.854744 ) (( attr rmsd >= 2.876604 and attr rmsd <= 2.956604 ) and bondedto ( attr rmsd >= 30.23246 and attr rmsd <= 31.83246 )) 3.0 3.0 0.5999999 peak 1121 ppm1 6.794744 ppm2 2.916604 volume 30899998 weight 1.0 REMARK dnoe: 2.556579 position 3.006647 6.851544 ASSI { 1122 } ( attr rmsd >= 6.791544 and attr rmsd <= 6.911544 ) (( attr rmsd >= 2.966647 and attr rmsd <= 3.046647 ) and bondedto ( attr rmsd >= 30.34380 and attr rmsd <= 31.94380 )) 3.0 3.0 0.5999999 peak 1122 ppm1 6.851544 ppm2 3.006647 volume 27200002 weight 1.0 REMARK dnoe: 2.582541 position 1.65574 4.143113 ASSI { 1123 } ( attr rmsd >= 4.083113 and attr rmsd <= 4.203113 ) (( attr rmsd >= 1.61574 and attr rmsd <= 1.69574 ) and bondedto ( attr rmsd >= 30.36589 and attr rmsd <= 31.96589 )) 3.0 3.0 0.5999999 peak 1123 ppm1 4.143113 ppm2 1.65574 volume 25600002 weight 1.0 REMARK dnoe: 3.069538 position 1.660477 3.154709 ASSI { 1124 } ( attr rmsd >= 3.094709 and attr rmsd <= 3.214709 ) (( attr rmsd >= 1.620477 and attr rmsd <= 1.700477 ) and bondedto ( attr rmsd >= 30.38820 and attr rmsd <= 31.98820 )) 3.6 3.6 1.4 peak 1124 ppm1 3.154709 ppm2 1.660477 volume 9080000 weight 1.0 REMARK dnoe: 3.154362 position 1.778963 3.154709 ASSI { 1125 } ( attr rmsd >= 3.094709 and attr rmsd <= 3.214709 ) (( attr rmsd >= 1.738963 and attr rmsd <= 1.818963 ) and bondedto ( attr rmsd >= 30.36589 and attr rmsd <= 31.96589 )) 3.6 3.6 1.4 peak 1125 ppm1 3.154709 ppm2 1.778963 volume 7710001 weight 1.0 REMARK dnoe: 2.862689 position 1.994645 2.516232 ASSI { 1126 } ( attr rmsd >= 2.456232 and attr rmsd <= 2.576232 ) (( attr rmsd >= 1.954645 and attr rmsd <= 2.034645 ) and bondedto ( attr rmsd >= 30.61088 and attr rmsd <= 32.21088 )) 3.0 3.0 0.5999999 peak 1126 ppm1 2.516232 ppm2 1.994645 volume 13800000 weight 1.0 REMARK dnoe: 3.283537 position 4.326953 8.544805 ASSI { 1127 } ( attr rmsd >= 8.484804 and attr rmsd <= 8.604805 ) (( attr rmsd >= 4.286953 and attr rmsd <= 4.366953 ) and bondedto ( attr rmsd >= 58.28392 and attr rmsd <= 59.88392 )) 3.6 3.6 1.4 peak 1127 ppm1 8.544805 ppm2 4.326953 volume 6060000 weight 1.0 REMARK dnoe: 2.770357 position 4.326015 7.706993 ASSI { 1128 } ( attr rmsd >= 7.646993 and attr rmsd <= 7.766993 ) (( attr rmsd >= 4.286015 and attr rmsd <= 4.366015 ) and bondedto ( attr rmsd >= 58.27998 and attr rmsd <= 59.87998 )) 3.0 3.0 0.5999999 peak 1128 ppm1 7.706993 ppm2 4.326015 volume 16800000 weight 1.0 REMARK dnoe: 2.968476 position 4.350637 7.355327 ASSI { 1129 } ( attr rmsd >= 7.295327 and attr rmsd <= 7.415327 ) (( attr rmsd >= 4.310637 and attr rmsd <= 4.390637 ) and bondedto ( attr rmsd >= 58.07961 and attr rmsd <= 59.67961 )) 3.0 3.0 0.5999999 peak 1129 ppm1 7.355327 ppm2 4.350637 volume 11100000 weight 1.0 REMARK dnoe: 2.773115 position 4.350472 6.727977 ASSI { 1130 } ( attr rmsd >= 6.667977 and attr rmsd <= 6.787977 ) (( attr rmsd >= 4.310472 and attr rmsd <= 4.390472 ) and bondedto ( attr rmsd >= 58.07961 and attr rmsd <= 59.67961 )) 3.0 3.0 0.5999999 peak 1130 ppm1 6.727977 ppm2 4.350472 volume 16700000 weight 1.0 REMARK dnoe: 3.082692 position 4.345595 7.900205 ASSI { 1131 } ( attr rmsd >= 7.840205 and attr rmsd <= 7.960205 ) (( attr rmsd >= 4.305595 and attr rmsd <= 4.385595 ) and bondedto ( attr rmsd >= 58.07961 and attr rmsd <= 59.67961 )) 3.6 3.6 1.4 peak 1131 ppm1 7.900205 ppm2 4.345595 volume 8850000 weight 1.0 REMARK dnoe: 2.883976 position 4.558275 3.905346 ASSI { 1134 } ( attr rmsd >= 3.845346 and attr rmsd <= 3.965346 ) (( attr rmsd >= 4.518275 and attr rmsd <= 4.598275 ) and bondedto ( attr rmsd >= 58.24520 and attr rmsd <= 59.84520 )) 3.0 3.0 0.5999999 peak 1134 ppm1 3.905346 ppm2 4.558275 volume 13200000 weight 1.0 REMARK dnoe: 2.33384 position 4.327188 3.605345 ASSI { 1135 } ( attr rmsd >= 3.545345 and attr rmsd <= 3.665345 ) (( attr rmsd >= 4.287188 and attr rmsd <= 4.367188 ) and bondedto ( attr rmsd >= 58.27605 and attr rmsd <= 59.87605 )) 2.5 2.5 0.2 peak 1135 ppm1 3.605345 ppm2 4.327188 volume 47000000 weight 1.0 REMARK dnoe: 2.673479 position 4.354177 2.500722 ASSI { 1136 } ( attr rmsd >= 2.440722 and attr rmsd <= 2.560722 ) (( attr rmsd >= 4.314177 and attr rmsd <= 4.394177 ) and bondedto ( attr rmsd >= 58.30229 and attr rmsd <= 59.90229 )) 3.0 3.0 0.5999999 peak 1136 ppm1 2.500722 ppm2 4.354177 volume 20800000 weight 1.0 REMARK dnoe: 3.104712 position 3.016753 7.944137 ASSI { 1137 } ( attr rmsd >= 7.884137 and attr rmsd <= 8.004137 ) (( attr rmsd >= 2.976753 and attr rmsd <= 3.056753 ) and bondedto ( attr rmsd >= 30.32148 and attr rmsd <= 31.92148 )) 3.6 3.6 1.4 peak 1137 ppm1 7.944137 ppm2 3.016753 volume 8480000 weight 1.0 REMARK dnoe: 2.714116 position 1.768599 8.093761 ASSI { 1138 } ( attr rmsd >= 8.033761 and attr rmsd <= 8.153762 ) (( attr rmsd >= 1.728599 and attr rmsd <= 1.808599 ) and bondedto ( attr rmsd >= 30.35342 and attr rmsd <= 31.95342 )) 3.0 3.0 0.5999999 peak 1138 ppm1 8.093761 ppm2 1.768599 volume 19000000 weight 1.0 REMARK dnoe: 2.669218 position 1.656655 8.073696 ASSI { 1139 } ( attr rmsd >= 8.013696 and attr rmsd <= 8.133697 ) (( attr rmsd >= 1.616655 and attr rmsd <= 1.696655 ) and bondedto ( attr rmsd >= 30.29174 and attr rmsd <= 31.89174 )) 3.0 3.0 0.5999999 peak 1139 ppm1 8.073696 ppm2 1.656655 volume 21000000 weight 1.0 REMARK dnoe: 2.942544 position 2.943921 6.932446 ASSI { 1140 } ( attr rmsd >= 6.872446 and attr rmsd <= 6.992446 ) (( attr rmsd >= 2.903921 and attr rmsd <= 2.983921 ) and bondedto ( attr rmsd >= 29.94306 and attr rmsd <= 31.54306 )) 3.0 3.0 0.5999999 peak 1140 ppm1 6.932446 ppm2 2.943921 volume 11700000 weight 1.0 REMARK dnoe: 2.054473 position 4.375937 3.819696 ASSI { 1141 } ( attr rmsd >= 3.759696 and attr rmsd <= 3.879696 ) (( attr rmsd >= 4.335937 and attr rmsd <= 4.415937 ) and bondedto ( attr rmsd >= 57.65678 and attr rmsd <= 59.25678 )) 2.5 2.5 0.2 peak 1141 ppm1 3.819696 ppm2 4.375937 volume 101000000 weight 1.0 REMARK dnoe: 1.952693 position 4.351528 3.751231 ASSI { 1142 } ( attr rmsd >= 3.691231 and attr rmsd <= 3.811231 ) (( attr rmsd >= 4.311528 and attr rmsd <= 4.391528 ) and bondedto ( attr rmsd >= 57.52313 and attr rmsd <= 59.12313 )) 2.5 2.5 0.2 peak 1142 ppm1 3.751231 ppm2 4.351528 volume 137000000 weight 1.0 REMARK dnoe: 3.320143 position 2.222309 8.440271 ASSI { 1143 } ( attr rmsd >= 8.380271 and attr rmsd <= 8.500272 ) (( attr rmsd >= 2.182309 and attr rmsd <= 2.262309 ) and bondedto ( attr rmsd >= 29.58694 and attr rmsd <= 31.18694 )) 3.6 3.6 1.4 peak 1143 ppm1 8.440271 ppm2 2.222309 volume 0.567e+07 weight 1.0 REMARK dnoe: 3.198745 position 1.843377 8.442827 ASSI { 1144 } ( attr rmsd >= 8.382827 and attr rmsd <= 8.502828 ) (( attr rmsd >= 1.803377 and attr rmsd <= 1.883377 ) and bondedto ( attr rmsd >= 29.56879 and attr rmsd <= 31.16879 )) 3.6 3.6 1.4 peak 1144 ppm1 8.442827 ppm2 1.843377 volume 7090000 weight 1.0 REMARK dnoe: 3.563349 position 3.185233 6.944841 ASSI { 1145 } ( attr rmsd >= 6.884841 and attr rmsd <= 7.004841 ) (( attr rmsd >= 3.145233 and attr rmsd <= 3.225233 ) and bondedto ( attr rmsd >= 29.65366 and attr rmsd <= 31.25366 )) 3.6 3.6 1.4 peak 1145 ppm1 6.944841 ppm2 3.185233 volume 3710000 weight 1.0 REMARK dnoe: 3.478119 position 2.939185 7.732041 ASSI { 1146 } ( attr rmsd >= 7.672041 and attr rmsd <= 7.792041 ) (( attr rmsd >= 2.899185 and attr rmsd <= 2.979185 ) and bondedto ( attr rmsd >= 29.65366 and attr rmsd <= 31.25366 )) 3.6 3.6 1.4 peak 1146 ppm1 7.732041 ppm2 2.939185 volume 4290000 weight 1.0 REMARK dnoe: 4.108133 position 3.195152 7.752428 ASSI { 1147 } ( attr rmsd >= 7.692428 and attr rmsd <= 7.812428 ) (( attr rmsd >= 3.155152 and attr rmsd <= 3.235152 ) and bondedto ( attr rmsd >= 29.65366 and attr rmsd <= 31.25366 )) 4.2 4.2 1.8 peak 1147 ppm1 7.752428 ppm2 3.195152 volume 0.158e+07 weight 1.0 REMARK dnoe: 3.105323 position 1.418884 4.981053 ASSI { 1148 } ( attr rmsd >= 4.921053 and attr rmsd <= 5.041053 ) (( attr rmsd >= 1.378884 and attr rmsd <= 1.458884 ) and bondedto ( attr rmsd >= 29.61188 and attr rmsd <= 31.21188 )) 3.6 3.6 1.4 peak 1148 ppm1 4.981053 ppm2 1.418884 volume 8470000 weight 1.0 REMARK dnoe: 3.010607 position 1.230778 4.981053 ASSI { 1149 } ( attr rmsd >= 4.921053 and attr rmsd <= 5.041053 ) (( attr rmsd >= 1.190778 and attr rmsd <= 1.270778 ) and bondedto ( attr rmsd >= 29.62172 and attr rmsd <= 31.22172 )) 3.6 3.6 1.4 peak 1149 ppm1 4.981053 ppm2 1.230778 volume 10200000 weight 1.0 REMARK dnoe: 2.991367 position 1.422214 4.080513 ASSI { 1150 } ( attr rmsd >= 4.020513 and attr rmsd <= 4.140513 ) (( attr rmsd >= 1.382214 and attr rmsd <= 1.462214 ) and bondedto ( attr rmsd >= 29.65366 and attr rmsd <= 31.25366 )) 3.0 3.0 0.5999999 peak 1150 ppm1 4.080513 ppm2 1.422214 volume 10600000 weight 1.0 REMARK dnoe: 3.112096 position 1.235233 4.078516 ASSI { 1151 } ( attr rmsd >= 4.018516 and attr rmsd <= 4.138516 ) (( attr rmsd >= 1.195233 and attr rmsd <= 1.275233 ) and bondedto ( attr rmsd >= 29.65366 and attr rmsd <= 31.25366 )) 3.6 3.6 1.4 peak 1151 ppm1 4.078516 ppm2 1.235233 volume 8360001 weight 1.0 REMARK dnoe: 3.329009 position 1.422214 3.884852 ASSI { 1153 } ( attr rmsd >= 3.363583 and attr rmsd <= 3.483583 ) (( attr rmsd >= 1.370395 and attr rmsd <= 1.450395 ) and bondedto ( attr rmsd >= 29.63135 and attr rmsd <= 31.23135 )) 3.6 3.6 1.4 peak 1153 ppm1 3.423583 ppm2 1.410395 volume 4900000 weight 1.0 REMARK dnoe: 3.373801 position 1.237578 3.415613 ASSI { 1154 } ( attr rmsd >= 3.355613 and attr rmsd <= 3.475613 ) (( attr rmsd >= 1.197578 and attr rmsd <= 1.277578 ) and bondedto ( attr rmsd >= 29.65366 and attr rmsd <= 31.25366 )) 3.6 3.6 1.4 peak 1154 ppm1 3.415613 ppm2 1.237578 volume 5150000 weight 1.0 REMARK dnoe: 2.103794 position 3.180941 2.920402 ASSI { 1155 } ( attr rmsd >= 2.860402 and attr rmsd <= 2.980402 ) (( attr rmsd >= 3.140941 and attr rmsd <= 3.220941 ) and bondedto ( attr rmsd >= 29.67729 and attr rmsd <= 31.27729 )) 2.5 2.5 0.2 peak 1155 ppm1 2.920402 ppm2 3.180941 volume 87600000 weight 1.0 REMARK dnoe: 2.610471 position 2.21994 4.571729 ASSI { 1156 } ( attr rmsd >= 4.511729 and attr rmsd <= 4.631729 ) (( attr rmsd >= 2.17994 and attr rmsd <= 2.25994 ) and bondedto ( attr rmsd >= 29.52001 and attr rmsd <= 31.12001 )) 3.0 3.0 0.5999999 peak 1156 ppm1 4.571729 ppm2 2.21994 volume 24000000 weight 1.0 REMARK dnoe: 2.686553 position 1.845933 4.573727 ASSI { 1157 } ( attr rmsd >= 4.513727 and attr rmsd <= 4.633727 ) (( attr rmsd >= 1.805933 and attr rmsd <= 1.885933 ) and bondedto ( attr rmsd >= 29.52001 and attr rmsd <= 31.12001 )) 3.0 3.0 0.5999999 peak 1157 ppm1 4.573727 ppm2 1.845933 volume 20200000 weight 1.0 REMARK dnoe: 2.314548 position 3.183357 4.571729 ASSI { 1158 } ( attr rmsd >= 4.511729 and attr rmsd <= 4.631729 ) (( attr rmsd >= 3.143357 and attr rmsd <= 3.223357 ) and bondedto ( attr rmsd >= 29.67597 and attr rmsd <= 31.27597 )) 2.5 2.5 0.2 peak 1158 ppm1 4.571729 ppm2 3.183357 volume 49400000 weight 1.0 REMARK dnoe: 1.927719 position 2.937191 4.549752 ASSI { 1159 } ( attr rmsd >= 4.489752 and attr rmsd <= 4.609752 ) (( attr rmsd >= 2.897191 and attr rmsd <= 2.977191 ) and bondedto ( attr rmsd >= 29.74269 and attr rmsd <= 31.34269 )) 2.5 2.5 0.2 peak 1159 ppm1 4.549752 ppm2 2.937191 volume 148000000 weight 1.0 REMARK dnoe: 2.051102 position 3.011993 4.529795 ASSI { 1160 } ( attr rmsd >= 4.469795 and attr rmsd <= 4.589795 ) (( attr rmsd >= 2.971993 and attr rmsd <= 3.051993 ) and bondedto ( attr rmsd >= 30.18827 and attr rmsd <= 31.78827 )) 2.5 2.5 0.2 peak 1160 ppm1 4.529795 ppm2 3.011993 volume 102000000 weight 1.0 REMARK dnoe: 1.727268 position 2.946642 3.174001 ASSI { 1161 } ( attr rmsd >= 3.114001 and attr rmsd <= 3.234001 ) (( attr rmsd >= 2.906642 and attr rmsd <= 2.986642 ) and bondedto ( attr rmsd >= 29.92075 and attr rmsd <= 31.52075 )) 2.5 2.5 0.2 peak 1161 ppm1 3.174001 ppm2 2.946642 volume 286000000 weight 1.0 REMARK dnoe: 2.489558 position 2.216681 1.844157 ASSI { 1162 } ( attr rmsd >= 1.784157 and attr rmsd <= 1.904157 ) (( attr rmsd >= 2.176681 and attr rmsd <= 2.256681 ) and bondedto ( attr rmsd >= 29.47298 and attr rmsd <= 31.07298 )) 2.5 2.5 0.2 peak 1162 ppm1 1.844157 ppm2 2.216681 volume 31900000 weight 1.0 REMARK dnoe: 2.134526 position 1.84265 2.20955 ASSI { 1163 } ( attr rmsd >= 2.14955 and attr rmsd <= 2.26955 ) (( attr rmsd >= 1.80265 and attr rmsd <= 1.88265 ) and bondedto ( attr rmsd >= 29.46554 and attr rmsd <= 31.06554 )) 2.5 2.5 0.2 peak 1163 ppm1 2.20955 ppm2 1.84265 volume 80300000 weight 1.0 REMARK dnoe: 2.427681 position 1.401578 1.243124 ASSI { 1164 } ( attr rmsd >= 1.183124 and attr rmsd <= 1.303124 ) (( attr rmsd >= 1.361578 and attr rmsd <= 1.441578 ) and bondedto ( attr rmsd >= 29.59569 and attr rmsd <= 31.19569 )) 2.5 2.5 0.2 peak 1164 ppm1 1.243124 ppm2 1.401578 volume 37100000 weight 1.0 REMARK dnoe: 2.731149 position 1.232959 1.394875 ASSI { 1165 } ( attr rmsd >= 1.334875 and attr rmsd <= 1.454875 ) (( attr rmsd >= 1.192959 and attr rmsd <= 1.272959 ) and bondedto ( attr rmsd >= 29.61232 and attr rmsd <= 31.21232 )) 3.0 3.0 0.5999999 peak 1165 ppm1 1.394875 ppm2 1.232959 volume 18300000 weight 1.0 REMARK dnoe: 1.493635 position 1.682612 1.800225 ASSI { 1166 } ( attr rmsd >= 1.740225 and attr rmsd <= 1.860225 ) (( attr rmsd >= 1.642612 and attr rmsd <= 1.722612 ) and bondedto ( attr rmsd >= 30.09880 and attr rmsd <= 31.69880 )) 2.5 2.5 0.2 peak 1166 ppm1 1.800225 ppm2 1.682612 volume 684000000 weight 1.0 REMARK dnoe: 2.669218 position 1.412764 0.7758825 ASSI { 1169 } ( attr rmsd >= 1.854039 and attr rmsd <= 1.974039 ) (( attr rmsd >= 1.36376 and attr rmsd <= 1.44376 ) and bondedto ( attr rmsd >= 29.60794 and attr rmsd <= 31.20794 )) 3.6 3.6 1.4 peak 1169 ppm1 1.914039 ppm2 1.40376 volume 9720000 weight 1.0 REMARK dnoe: 3.339058 position 1.239431 1.89608 ASSI { 1170 } ( attr rmsd >= 1.83608 and attr rmsd <= 1.95608 ) (( attr rmsd >= 1.199431 and attr rmsd <= 1.279431 ) and bondedto ( attr rmsd >= 29.63638 and attr rmsd <= 31.23638 )) 3.6 3.6 1.4 peak 1170 ppm1 1.89608 ppm2 1.239431 volume 5480000 weight 1.0 REMARK dnoe: 2.762197 position 6.595692 8.775461 ASSI { 1171 } ( attr rmsd >= 8.715461 and attr rmsd <= 8.835462 ) (( attr rmsd >= 6.555692 and attr rmsd <= 6.635692 ) and bondedto ( attr rmsd >= 56.89752 and attr rmsd <= 58.49752 )) 3.0 3.0 0.5999999 peak 1171 ppm1 8.775461 ppm2 6.595692 volume 17100000 weight 1.0 REMARK dnoe: 2.638701 position 4.424477 8.958791 ASSI { 1172 } ( attr rmsd >= 8.89879 and attr rmsd <= 9.018791 ) (( attr rmsd >= 4.384477 and attr rmsd <= 4.464477 ) and bondedto ( attr rmsd >= 56.79340 and attr rmsd <= 58.39340 )) 3.0 3.0 0.5999999 peak 1172 ppm1 8.958791 ppm2 4.424477 volume 22500000 weight 1.0 REMARK dnoe: 2.596243 position 4.42253 9.029447 ASSI { 1173 } ( attr rmsd >= 8.969446 and attr rmsd <= 9.089447 ) (( attr rmsd >= 4.38253 and attr rmsd <= 4.46253 ) and bondedto ( attr rmsd >= 56.88419 and attr rmsd <= 58.48419 )) 3.0 3.0 0.5999999 peak 1173 ppm1 9.029447 ppm2 4.42253 volume 24800000 weight 1.0 REMARK dnoe: 2.842455 position 4.408837 8.031311 ASSI { 1174 } ( attr rmsd >= 7.971311 and attr rmsd <= 8.091311 ) (( attr rmsd >= 4.368837 and attr rmsd <= 4.448837 ) and bondedto ( attr rmsd >= 56.86143 and attr rmsd <= 58.46143 )) 3.0 3.0 0.5999999 peak 1174 ppm1 8.031311 ppm2 4.408837 volume 14399999 weight 1.0 REMARK dnoe: 2.667106 position 4.359993 7.883363 ASSI { 1175 } ( attr rmsd >= 7.823363 and attr rmsd <= 7.943363 ) (( attr rmsd >= 4.319993 and attr rmsd <= 4.399993 ) and bondedto ( attr rmsd >= 56.70284 and attr rmsd <= 58.30284 )) 3.0 3.0 0.5999999 peak 1175 ppm1 7.883363 ppm2 4.359993 volume 21100000 weight 1.0 REMARK dnoe: 3.661865 position 4.274006 8.999134 ASSI { 1176 } ( attr rmsd >= 8.939134 and attr rmsd <= 9.059134 ) (( attr rmsd >= 4.234006 and attr rmsd <= 4.314006 ) and bondedto ( attr rmsd >= 57.01849 and attr rmsd <= 58.61849 )) 4.2 4.2 1.8 peak 1176 ppm1 8.999134 ppm2 4.274006 volume 3150000 weight 1.0 REMARK dnoe: 2.541241 position 4.092278 8.426587 ASSI { 1177 } ( attr rmsd >= 8.366587 and attr rmsd <= 8.486588 ) (( attr rmsd >= 4.052278 and attr rmsd <= 4.132278 ) and bondedto ( attr rmsd >= 56.83890 and attr rmsd <= 58.43890 )) 3.0 3.0 0.5999999 peak 1177 ppm1 8.426587 ppm2 4.092278 volume 28200000 weight 1.0 REMARK dnoe: 2.91812 position 4.092278 8.278638 ASSI { 1178 } ( attr rmsd >= 8.218637 and attr rmsd <= 8.338638 ) (( attr rmsd >= 4.052278 and attr rmsd <= 4.132278 ) and bondedto ( attr rmsd >= 56.83890 and attr rmsd <= 58.43890 )) 3.0 3.0 0.5999999 peak 1178 ppm1 8.278638 ppm2 4.092278 volume 12300000 weight 1.0 REMARK dnoe: 3.197994 position 3.82848 9.024399 ASSI { 1179 } ( attr rmsd >= 8.964398 and attr rmsd <= 9.084399 ) (( attr rmsd >= 3.78848 and attr rmsd <= 3.86848 ) and bondedto ( attr rmsd >= 57.06661 and attr rmsd <= 58.66661 )) 3.6 3.6 1.4 peak 1179 ppm1 9.024399 ppm2 3.82848 volume 7100000 weight 1.0 REMARK dnoe: 2.977485 position 3.82848 8.74285 ASSI { 1180 } ( attr rmsd >= 8.68285 and attr rmsd <= 8.802851 ) (( attr rmsd >= 3.78848 and attr rmsd <= 3.86848 ) and bondedto ( attr rmsd >= 57.06421 and attr rmsd <= 58.66421 )) 3.0 3.0 0.5999999 peak 1180 ppm1 8.74285 ppm2 3.82848 volume 10900000 weight 1.0 REMARK dnoe: 3.000879 position 3.82848 8.937781 ASSI { 1181 } ( attr rmsd >= 8.877781 and attr rmsd <= 8.997782 ) (( attr rmsd >= 3.78848 and attr rmsd <= 3.86848 ) and bondedto ( attr rmsd >= 57.06661 and attr rmsd <= 58.66661 )) 3.6 3.6 1.4 peak 1181 ppm1 8.937781 ppm2 3.82848 volume 10400000 weight 1.0 REMARK dnoe: 3.335013 position 6.597404 9.235569 ASSI { 1182 } ( attr rmsd >= 9.175569 and attr rmsd <= 9.295569 ) (( attr rmsd >= 6.557404 and attr rmsd <= 6.637404 ) and bondedto ( attr rmsd >= 57.06530 and attr rmsd <= 58.66530 )) 3.6 3.6 1.4 peak 1182 ppm1 9.235569 ppm2 6.597404 volume 5520000 weight 1.0 REMARK dnoe: 3.415986 position 6.597404 9.076751 ASSI { 1183 } ( attr rmsd >= 9.01675 and attr rmsd <= 9.136751 ) (( attr rmsd >= 6.557404 and attr rmsd <= 6.637404 ) and bondedto ( attr rmsd >= 56.81615 and attr rmsd <= 58.41615 )) 3.6 3.6 1.4 peak 1183 ppm1 9.076751 ppm2 6.597404 volume 4780000 weight 1.0 REMARK dnoe: 2.695524 position 4.476908 7.042436 ASSI { 1185 } ( attr rmsd >= 6.982436 and attr rmsd <= 7.102436 ) (( attr rmsd >= 4.436908 and attr rmsd <= 4.516908 ) and bondedto ( attr rmsd >= 56.90583 and attr rmsd <= 58.50583 )) 3.0 3.0 0.5999999 peak 1185 ppm1 7.042436 ppm2 4.476908 volume 19800000 weight 1.0 REMARK dnoe: 3.152322 position 4.422976 6.581682 ASSI { 1186 } ( attr rmsd >= 6.521682 and attr rmsd <= 6.641682 ) (( attr rmsd >= 4.382976 and attr rmsd <= 4.462976 ) and bondedto ( attr rmsd >= 56.95200 and attr rmsd <= 58.55200 )) 3.6 3.6 1.4 peak 1186 ppm1 6.581682 ppm2 4.422976 volume 7740000 weight 1.0 REMARK dnoe: 3.757163 position 3.853898 8.113159 ASSI { 1187 } ( attr rmsd >= 8.053159 and attr rmsd <= 8.17316 ) (( attr rmsd >= 3.813898 and attr rmsd <= 3.893898 ) and bondedto ( attr rmsd >= 57.08280 and attr rmsd <= 58.68280 )) 4.2 4.2 1.8 peak 1187 ppm1 8.113159 ppm2 3.853898 volume 2700000 weight 1.0 REMARK dnoe: 2.922093 position 6.595434 5.878994 ASSI { 1188 } ( attr rmsd >= 5.818994 and attr rmsd <= 5.938994 ) (( attr rmsd >= 6.555434 and attr rmsd <= 6.635434 ) and bondedto ( attr rmsd >= 56.95221 and attr rmsd <= 58.55221 )) 3.0 3.0 0.5999999 peak 1188 ppm1 5.878994 ppm2 6.595434 volume 12200000 weight 1.0 REMARK dnoe: 2.866161 position 6.597404 3.603326 ASSI { 1189 } ( attr rmsd >= 3.543326 and attr rmsd <= 3.663326 ) (( attr rmsd >= 6.557404 and attr rmsd <= 6.637404 ) and bondedto ( attr rmsd >= 56.95200 and attr rmsd <= 58.55200 )) 3.0 3.0 0.5999999 peak 1189 ppm1 3.603326 ppm2 6.597404 volume 13699999 weight 1.0 REMARK dnoe: 2.910286 position 6.59935 3.261047 ASSI { 1190 } ( attr rmsd >= 3.201047 and attr rmsd <= 3.321047 ) (( attr rmsd >= 6.55935 and attr rmsd <= 6.63935 ) and bondedto ( attr rmsd >= 56.92946 and attr rmsd <= 58.52946 )) 3.0 3.0 0.5999999 peak 1190 ppm1 3.261047 ppm2 6.59935 volume 12500000 weight 1.0 REMARK dnoe: 3.199498 position 6.59935 2.987211 ASSI { 1191 } ( attr rmsd >= 2.927211 and attr rmsd <= 3.047211 ) (( attr rmsd >= 6.55935 and attr rmsd <= 6.63935 ) and bondedto ( attr rmsd >= 56.95200 and attr rmsd <= 58.55200 )) 3.6 3.6 1.4 peak 1191 ppm1 2.987211 ppm2 6.59935 volume 7080000 weight 1.0 REMARK dnoe: 2.883976 position 4.547583 3.821693 ASSI { 1192 } ( attr rmsd >= 3.761693 and attr rmsd <= 3.881693 ) (( attr rmsd >= 4.507583 and attr rmsd <= 4.587583 ) and bondedto ( attr rmsd >= 57.05436 and attr rmsd <= 58.65436 )) 3.0 3.0 0.5999999 peak 1192 ppm1 3.821693 ppm2 4.547583 volume 13200000 weight 1.0 REMARK dnoe: 2.570956 position 4.418614 3.980943 ASSI { 1193 } ( attr rmsd >= 3.920943 and attr rmsd <= 4.040943 ) (( attr rmsd >= 4.378614 and attr rmsd <= 4.458614 ) and bondedto ( attr rmsd >= 56.81615 and attr rmsd <= 58.41615 )) 3.0 3.0 0.5999999 peak 1193 ppm1 3.980943 ppm2 4.418614 volume 26300002 weight 1.0 REMARK dnoe: 2.754202 position 4.266198 3.801844 ASSI { 1194 } ( attr rmsd >= 3.741844 and attr rmsd <= 3.861844 ) (( attr rmsd >= 4.226198 and attr rmsd <= 4.306198 ) and bondedto ( attr rmsd >= 56.95090 and attr rmsd <= 58.55090 )) 3.0 3.0 0.5999999 peak 1194 ppm1 3.801844 ppm2 4.266198 volume 17400000 weight 1.0 REMARK dnoe: 2.627153 position 4.268144 3.520296 ASSI { 1195 } ( attr rmsd >= 3.460296 and attr rmsd <= 3.580296 ) (( attr rmsd >= 4.228144 and attr rmsd <= 4.308144 ) and bondedto ( attr rmsd >= 56.97583 and attr rmsd <= 58.57583 )) 3.0 3.0 0.5999999 peak 1195 ppm1 3.520296 ppm2 4.268144 volume 23100000 weight 1.0 REMARK dnoe: 2.547299 position 4.402975 3.53267 ASSI { 1196 } ( attr rmsd >= 3.47267 and attr rmsd <= 3.59267 ) (( attr rmsd >= 4.362975 and attr rmsd <= 4.442975 ) and bondedto ( attr rmsd >= 56.70284 and attr rmsd <= 58.30284 )) 3.0 3.0 0.5999999 peak 1196 ppm1 3.53267 ppm2 4.402975 volume 27800000 weight 1.0 REMARK dnoe: 2.982062 position 3.856173 3.599524 ASSI { 1197 } ( attr rmsd >= 3.539524 and attr rmsd <= 3.659524 ) (( attr rmsd >= 3.816173 and attr rmsd <= 3.896173 ) and bondedto ( attr rmsd >= 56.99574 and attr rmsd <= 58.59574 )) 3.0 3.0 0.5999999 peak 1197 ppm1 3.599524 ppm2 3.856173 volume 10800000 weight 1.0 REMARK dnoe: 2.555016 position 4.47529 3.194796 ASSI { 1198 } ( attr rmsd >= 3.134796 and attr rmsd <= 3.254796 ) (( attr rmsd >= 4.43529 and attr rmsd <= 4.51529 ) and bondedto ( attr rmsd >= 56.86143 and attr rmsd <= 58.46143 )) 3.0 3.0 0.5999999 peak 1198 ppm1 3.194796 ppm2 4.47529 volume 27300000 weight 1.0 REMARK dnoe: 2.721325 position 4.485045 2.973978 ASSI { 1199 } ( attr rmsd >= 2.913978 and attr rmsd <= 3.033978 ) (( attr rmsd >= 4.445045 and attr rmsd <= 4.525045 ) and bondedto ( attr rmsd >= 56.83890 and attr rmsd <= 58.43890 )) 3.0 3.0 0.5999999 peak 1199 ppm1 2.973978 ppm2 4.485045 volume 18700000 weight 1.0 REMARK dnoe: 2.829504 position 4.094248 2.965128 ASSI { 1200 } ( attr rmsd >= 2.905128 and attr rmsd <= 3.025128 ) (( attr rmsd >= 4.054248 and attr rmsd <= 4.134248 ) and bondedto ( attr rmsd >= 56.81615 and attr rmsd <= 58.41615 )) 3.0 3.0 0.5999999 peak 1200 ppm1 2.965128 ppm2 4.094248 volume 14800000 weight 1.0 REMARK dnoe: 2.902597 position 4.092629 2.814987 ASSI { 1201 } ( attr rmsd >= 2.754987 and attr rmsd <= 2.874987 ) (( attr rmsd >= 4.052629 and attr rmsd <= 4.132629 ) and bondedto ( attr rmsd >= 56.79340 and attr rmsd <= 58.39340 )) 3.0 3.0 0.5999999 peak 1201 ppm1 2.814987 ppm2 4.092629 volume 12700000 weight 1.0 REMARK dnoe: 2.688776 position 3.825431 2.202375 ASSI { 1202 } ( attr rmsd >= 2.142375 and attr rmsd <= 2.262375 ) (( attr rmsd >= 3.785431 and attr rmsd <= 3.865431 ) and bondedto ( attr rmsd >= 57.06617 and attr rmsd <= 58.66617 )) 3.0 3.0 0.5999999 peak 1202 ppm1 2.202375 ppm2 3.825431 volume 20100000 weight 1.0 REMARK dnoe: 2.632883 position 3.860112 1.92622 ASSI { 1203 } ( attr rmsd >= 1.86622 and attr rmsd <= 1.98622 ) (( attr rmsd >= 3.820112 and attr rmsd <= 3.900112 ) and bondedto ( attr rmsd >= 57.02461 and attr rmsd <= 58.62461 )) 3.0 3.0 0.5999999 peak 1203 ppm1 1.92622 ppm2 3.860112 volume 22800000 weight 1.0 REMARK dnoe: 2.338842 position 3.858166 1.757046 ASSI { 1204 } ( attr rmsd >= 1.697046 and attr rmsd <= 1.817046 ) (( attr rmsd >= 3.818166 and attr rmsd <= 3.898166 ) and bondedto ( attr rmsd >= 56.99377 and attr rmsd <= 58.59377 )) 2.5 2.5 0.2 peak 1204 ppm1 1.757046 ppm2 3.858166 volume 46400000 weight 1.0 REMARK dnoe: 2.376121 position 3.855774 1.609226 ASSI { 1205 } ( attr rmsd >= 1.549226 and attr rmsd <= 1.669226 ) (( attr rmsd >= 3.815774 and attr rmsd <= 3.895774 ) and bondedto ( attr rmsd >= 57.01346 and attr rmsd <= 58.61346 )) 2.5 2.5 0.2 peak 1205 ppm1 1.609226 ppm2 3.855774 volume 42200000 weight 1.0 REMARK dnoe: 2.374249 position 3.826581 1.495992 ASSI { 1206 } ( attr rmsd >= 1.435992 and attr rmsd <= 1.555992 ) (( attr rmsd >= 3.786581 and attr rmsd <= 3.866581 ) and bondedto ( attr rmsd >= 57.05305 and attr rmsd <= 58.65305 )) 2.5 2.5 0.2 peak 1206 ppm1 1.495992 ppm2 3.826581 volume 42400000 weight 1.0 REMARK dnoe: 2.42013 position 3.82386 1.22061 ASSI { 1207 } ( attr rmsd >= 1.16061 and attr rmsd <= 1.28061 ) (( attr rmsd >= 3.78386 and attr rmsd <= 3.86386 ) and bondedto ( attr rmsd >= 57.07405 and attr rmsd <= 58.67405 )) 2.5 2.5 0.2 peak 1207 ppm1 1.22061 ppm2 3.82386 volume 37800000 weight 1.0 REMARK dnoe: 2.484393 position 4.090168 1.406132 ASSI { 1208 } ( attr rmsd >= 1.346132 and attr rmsd <= 1.466132 ) (( attr rmsd >= 4.050168 and attr rmsd <= 4.130168 ) and bondedto ( attr rmsd >= 56.72559 and attr rmsd <= 58.32559 )) 2.5 2.5 0.2 peak 1208 ppm1 1.406132 ppm2 4.090168 volume 32300002 weight 1.0 REMARK dnoe: 2.773115 position 4.091199 1.240503 ASSI { 1209 } ( attr rmsd >= 1.180503 and attr rmsd <= 1.300503 ) (( attr rmsd >= 4.051199 and attr rmsd <= 4.131199 ) and bondedto ( attr rmsd >= 56.83890 and attr rmsd <= 58.43890 )) 3.0 3.0 0.5999999 peak 1209 ppm1 1.240503 ppm2 4.091199 volume 16700000 weight 1.0 REMARK dnoe: 3.038548 position 4.269152 2.001987 ASSI { 1210 } ( attr rmsd >= 1.941987 and attr rmsd <= 2.061987 ) (( attr rmsd >= 4.229152 and attr rmsd <= 4.309152 ) and bondedto ( attr rmsd >= 56.96905 and attr rmsd <= 58.56905 )) 3.6 3.6 1.4 peak 1210 ppm1 2.001987 ppm2 4.269152 volume 9650000 weight 1.0 REMARK dnoe: 2.795897 position 4.268683 1.688173 ASSI { 1211 } ( attr rmsd >= 1.628173 and attr rmsd <= 1.748173 ) (( attr rmsd >= 4.228683 and attr rmsd <= 4.308683 ) and bondedto ( attr rmsd >= 56.95790 and attr rmsd <= 58.55790 )) 3.0 3.0 0.5999999 peak 1211 ppm1 1.688173 ppm2 4.268683 volume 15899999 weight 1.0 REMARK dnoe: 2.964042 position 4.271731 0.9633803 ASSI { 1212 } ( attr rmsd >= 0.9033803 and attr rmsd <= 1.02338 ) (( attr rmsd >= 4.231731 and attr rmsd <= 4.311731 ) and bondedto ( attr rmsd >= 56.99399 and attr rmsd <= 58.59399 )) 3.0 3.0 0.5999999 peak 1212 ppm1 0.9633803 ppm2 4.271731 volume 11200000 weight 1.0 REMARK dnoe: 3.188338 position 3.832278 0.7492871 ASSI { 1213 } ( attr rmsd >= 0.6892871 and attr rmsd <= 0.8092871 ) (( attr rmsd >= 3.792278 and attr rmsd <= 3.872278 ) and bondedto ( attr rmsd >= 56.97408 and attr rmsd <= 58.57408 )) 3.6 3.6 1.4 peak 1213 ppm1 0.7492871 ppm2 3.832278 volume 7230000 weight 1.0 REMARK dnoe: 3.333003 position 4.092396 0.7748296 ASSI { 1214 } ( attr rmsd >= 0.7148296 and attr rmsd <= 0.8348296 ) (( attr rmsd >= 4.052396 and attr rmsd <= 4.132396 ) and bondedto ( attr rmsd >= 56.83387 and attr rmsd <= 58.43387 )) 3.6 3.6 1.4 peak 1214 ppm1 0.7748296 ppm2 4.092396 volume 5540000 weight 1.0 REMARK dnoe: 2.597992 position 4.26404 0.5901885 ASSI { 1215 } ( attr rmsd >= 0.5301885 and attr rmsd <= 0.6501885 ) (( attr rmsd >= 4.22404 and attr rmsd <= 4.30404 ) and bondedto ( attr rmsd >= 56.94783 and attr rmsd <= 58.54783 )) 3.0 3.0 0.5999999 peak 1215 ppm1 0.5901885 ppm2 4.26404 volume 24700000 weight 1.0 REMARK dnoe: 2.743789 position 4.267441 0.276031 ASSI { 1216 } ( attr rmsd >= 0.216031 and attr rmsd <= 0.336031 ) (( attr rmsd >= 4.227441 and attr rmsd <= 4.307441 ) and bondedto ( attr rmsd >= 56.99181 and attr rmsd <= 58.59181 )) 3.0 3.0 0.5999999 peak 1216 ppm1 0.276031 ppm2 4.267441 volume 17800000 weight 1.0 REMARK dnoe: 2.926104 position 4.258928 0.3635716 ASSI { 1217 } ( attr rmsd >= 0.3035716 and attr rmsd <= 0.4235716 ) (( attr rmsd >= 4.218928 and attr rmsd <= 4.298928 ) and bondedto ( attr rmsd >= 56.96905 and attr rmsd <= 58.56905 )) 3.0 3.0 0.5999999 peak 1217 ppm1 0.3635716 ppm2 4.258928 volume 12100000 weight 1.0 REMARK dnoe: 2.481838 position 4.400348 0.7672248 ASSI { 1218 } ( attr rmsd >= 0.7072248 and attr rmsd <= 0.8272248 ) (( attr rmsd >= 4.360348 and attr rmsd <= 4.440348 ) and bondedto ( attr rmsd >= 56.82425 and attr rmsd <= 58.42425 )) 2.5 2.5 0.2 peak 1218 ppm1 0.7672248 ppm2 4.400348 volume 32499998 weight 1.0 REMARK dnoe: 2.693261 position 4.421124 2.057004 ASSI { 1219 } ( attr rmsd >= 1.997004 and attr rmsd <= 2.117004 ) (( attr rmsd >= 4.381124 and attr rmsd <= 4.461124 ) and bondedto ( attr rmsd >= 56.82425 and attr rmsd <= 58.42425 )) 3.0 3.0 0.5999999 peak 1219 ppm1 2.057004 ppm2 4.421124 volume 19900000 weight 1.0 REMARK dnoe: 2.669218 position 4.408977 1.538656 ASSI { 1220 } ( attr rmsd >= 1.478656 and attr rmsd <= 1.598656 ) (( attr rmsd >= 4.368977 and attr rmsd <= 4.448977 ) and bondedto ( attr rmsd >= 56.94630 and attr rmsd <= 58.54630 )) 3.0 3.0 0.5999999 peak 1220 ppm1 1.538656 ppm2 4.408977 volume 21000000 weight 1.0 REMARK dnoe: 2.926104 position 4.422789 1.188387 ASSI { 1221 } ( attr rmsd >= 1.128387 and attr rmsd <= 1.248387 ) (( attr rmsd >= 4.382789 and attr rmsd <= 4.462789 ) and bondedto ( attr rmsd >= 56.97693 and attr rmsd <= 58.57693 )) 3.0 3.0 0.5999999 peak 1221 ppm1 1.188387 ppm2 4.422789 volume 12100000 weight 1.0 REMARK dnoe: 2.746366 position 3.82923 2.035629 ASSI { 1222 } ( attr rmsd >= 1.975629 and attr rmsd <= 2.095629 ) (( attr rmsd >= 3.78923 and attr rmsd <= 3.86923 ) and bondedto ( attr rmsd >= 57.06399 and attr rmsd <= 58.66399 )) 3.0 3.0 0.5999999 peak 1222 ppm1 2.035629 ppm2 3.82923 volume 17700000 weight 1.0 REMARK dnoe: 3.326035 position 1.844057 2.962185 ASSI { 1223 } ( attr rmsd >= 2.902185 and attr rmsd <= 3.022185 ) (( attr rmsd >= 1.804057 and attr rmsd <= 1.884057 ) and bondedto ( attr rmsd >= 29.46860 and attr rmsd <= 31.06860 )) 3.6 3.6 1.4 peak 1223 ppm1 2.962185 ppm2 1.844057 volume 5610000 weight 1.0 REMARK dnoe: 3.354539 position 2.218206 2.94038 ASSI { 1224 } ( attr rmsd >= 2.88038 and attr rmsd <= 3.00038 ) (( attr rmsd >= 2.178206 and attr rmsd <= 2.258206 ) and bondedto ( attr rmsd >= 29.44542 and attr rmsd <= 31.04542 )) 3.6 3.6 1.4 peak 1224 ppm1 2.94038 ppm2 2.218206 volume 5330000 weight 1.0 REMARK dnoe: 3.725641 position 4.420889 9.254431 ASSI { 1225 } ( attr rmsd >= 9.19443 and attr rmsd <= 9.314431 ) (( attr rmsd >= 4.380889 and attr rmsd <= 4.460889 ) and bondedto ( attr rmsd >= 56.96337 and attr rmsd <= 58.56337 )) 4.2 4.2 1.8 peak 1225 ppm1 9.254431 ppm2 4.420889 volume 2840000 weight 1.0 REMARK dnoe: 3.260627 position 4.091293 7.238076 ASSI { 1226 } ( attr rmsd >= 7.178076 and attr rmsd <= 7.298076 ) (( attr rmsd >= 4.051293 and attr rmsd <= 4.131293 ) and bondedto ( attr rmsd >= 56.73412 and attr rmsd <= 58.33412 )) 3.6 3.6 1.4 peak 1226 ppm1 7.238076 ppm2 4.091293 volume 6320001 weight 1.0 REMARK dnoe: 3.225052 position 6.598342 7.217345 ASSI { 1227 } ( attr rmsd >= 7.157345 and attr rmsd <= 7.277345 ) (( attr rmsd >= 6.558342 and attr rmsd <= 6.638342 ) and bondedto ( attr rmsd >= 56.73893 and attr rmsd <= 58.33893 )) 3.6 3.6 1.4 peak 1227 ppm1 7.217345 ppm2 6.598342 volume 6750000 weight 1.0 REMARK dnoe: 2.842455 position 6.598342 6.92482 ASSI { 1228 } ( attr rmsd >= 6.86482 and attr rmsd <= 6.98482 ) (( attr rmsd >= 6.558342 and attr rmsd <= 6.638342 ) and bondedto ( attr rmsd >= 56.85749 and attr rmsd <= 58.45749 )) 3.0 3.0 0.5999999 peak 1228 ppm1 6.92482 ppm2 6.598342 volume 14399999 weight 1.0 REMARK dnoe: 2.394435 position 5.297568 3.284785 ASSI { 1229 } ( attr rmsd >= 3.224785 and attr rmsd <= 3.344785 ) (( attr rmsd >= 5.257568 and attr rmsd <= 5.337568 ) and bondedto ( attr rmsd >= 56.17764 and attr rmsd <= 57.77764 )) 2.5 2.5 0.2 peak 1229 ppm1 3.284785 ppm2 5.297568 volume 40300000 weight 1.0 REMARK dnoe: 3.188338 position 4.334902 2.951207 ASSI { 1230 } ( attr rmsd >= 2.891207 and attr rmsd <= 3.011207 ) (( attr rmsd >= 4.294902 and attr rmsd <= 4.374902 ) and bondedto ( attr rmsd >= 56.61141 and attr rmsd <= 58.21141 )) 3.6 3.6 1.4 peak 1230 ppm1 2.951207 ppm2 4.334902 volume 7230000 weight 1.0 REMARK dnoe: 3.159851 position 4.334222 3.083624 ASSI { 1231 } ( attr rmsd >= 3.023624 and attr rmsd <= 3.143624 ) (( attr rmsd >= 4.294222 and attr rmsd <= 4.374222 ) and bondedto ( attr rmsd >= 56.65340 and attr rmsd <= 58.25340 )) 3.6 3.6 1.4 peak 1231 ppm1 3.083624 ppm2 4.334222 volume 7630000 weight 1.0 REMARK dnoe: 2.654671 position 5.293441 8.610111 ASSI { 1232 } ( attr rmsd >= 8.550111 and attr rmsd <= 8.670112 ) (( attr rmsd >= 5.253441 and attr rmsd <= 5.333441 ) and bondedto ( attr rmsd >= 56.18442 and attr rmsd <= 57.78442 )) 3.0 3.0 0.5999999 peak 1232 ppm1 8.610111 ppm2 5.293441 volume 21700000 weight 1.0 REMARK dnoe: 2.162818 position 4.415941 3.775614 ASSI { 1233 } ( attr rmsd >= 3.715614 and attr rmsd <= 3.835614 ) (( attr rmsd >= 4.375941 and attr rmsd <= 4.455941 ) and bondedto ( attr rmsd >= 56.60770 and attr rmsd <= 58.20770 )) 2.5 2.5 0.2 peak 1233 ppm1 3.775614 ppm2 4.415941 volume 74200000 weight 1.0 REMARK dnoe: 1.927719 position 4.35141 3.71222 ASSI { 1234 } ( attr rmsd >= 3.65222 and attr rmsd <= 3.77222 ) (( attr rmsd >= 4.31141 and attr rmsd <= 4.39141 ) and bondedto ( attr rmsd >= 56.77175 and attr rmsd <= 58.37175 )) 2.5 2.5 0.2 peak 1234 ppm1 3.71222 ppm2 4.35141 volume 148000000 weight 1.0 REMARK dnoe: 3.177444 position 2.970653 8.418531 ASSI { 1235 } ( attr rmsd >= 8.358531 and attr rmsd <= 8.478532 ) (( attr rmsd >= 2.930653 and attr rmsd <= 3.010653 ) and bondedto ( attr rmsd >= 28.56804 and attr rmsd <= 30.16804 )) 3.6 3.6 1.4 peak 1235 ppm1 8.418531 ppm2 2.970653 volume 7380000 weight 1.0 REMARK dnoe: 3.384845 position 2.806418 8.418531 ASSI { 1236 } ( attr rmsd >= 8.358531 and attr rmsd <= 8.478532 ) (( attr rmsd >= 2.766418 and attr rmsd <= 2.846418 ) and bondedto ( attr rmsd >= 28.54026 and attr rmsd <= 30.14026 )) 3.6 3.6 1.4 peak 1236 ppm1 8.418531 ppm2 2.806418 volume 5050000 weight 1.0 REMARK dnoe: 3.042237 position 2.822855 8.269358 ASSI { 1237 } ( attr rmsd >= 8.209357 and attr rmsd <= 8.329358 ) (( attr rmsd >= 2.782855 and attr rmsd <= 2.862855 ) and bondedto ( attr rmsd >= 28.56213 and attr rmsd <= 30.16213 )) 3.6 3.6 1.4 peak 1237 ppm1 8.269358 ppm2 2.822855 volume 9580000 weight 1.0 REMARK dnoe: 3.101066 position 2.984348 8.269358 ASSI { 1238 } ( attr rmsd >= 8.209357 and attr rmsd <= 8.329358 ) (( attr rmsd >= 2.944348 and attr rmsd <= 3.024348 ) and bondedto ( attr rmsd >= 28.59232 and attr rmsd <= 30.19232 )) 3.6 3.6 1.4 peak 1238 ppm1 8.269358 ppm2 2.984348 volume 8540000 weight 1.0 REMARK dnoe: 2.855832 position 2.984348 7.273156 ASSI { 1239 } ( attr rmsd >= 7.213156 and attr rmsd <= 7.333156 ) (( attr rmsd >= 2.944348 and attr rmsd <= 3.024348 ) and bondedto ( attr rmsd >= 28.55491 and attr rmsd <= 30.15491 )) 3.0 3.0 0.5999999 peak 1239 ppm1 7.273156 ppm2 2.984348 volume 14000000 weight 1.0 REMARK dnoe: 2.829504 position 2.825575 7.280761 ASSI { 1240 } ( attr rmsd >= 7.220761 and attr rmsd <= 7.340761 ) (( attr rmsd >= 2.785575 and attr rmsd <= 2.865575 ) and bondedto ( attr rmsd >= 28.55469 and attr rmsd <= 30.15469 )) 3.0 3.0 0.5999999 peak 1240 ppm1 7.280761 ppm2 2.825575 volume 14800000 weight 1.0 REMARK dnoe: 3.675606 position 1.654099 8.635975 ASSI { 1241 } ( attr rmsd >= 8.575974 and attr rmsd <= 8.695975 ) (( attr rmsd >= 1.614099 and attr rmsd <= 1.694099 ) and bondedto ( attr rmsd >= 28.51510 and attr rmsd <= 30.11510 )) 4.2 4.2 1.8 peak 1241 ppm1 8.635975 ppm2 1.654099 volume 3080000 weight 1.0 REMARK dnoe: 2.526525 position 1.654099 4.725199 ASSI { 1242 } ( attr rmsd >= 4.665199 and attr rmsd <= 4.785199 ) (( attr rmsd >= 1.614099 and attr rmsd <= 1.694099 ) and bondedto ( attr rmsd >= 28.51379 and attr rmsd <= 30.11379 )) 3.0 3.0 0.5999999 peak 1242 ppm1 4.725199 ppm2 1.654099 volume 29200000 weight 1.0 REMARK dnoe: 2.42013 position 2.011669 4.527969 ASSI { 1243 } ( attr rmsd >= 4.467969 and attr rmsd <= 4.587969 ) (( attr rmsd >= 1.971669 and attr rmsd <= 2.051669 ) and bondedto ( attr rmsd >= 28.26289 and attr rmsd <= 29.86289 )) 2.5 2.5 0.2 peak 1243 ppm1 4.527969 ppm2 2.011669 volume 37800000 weight 1.0 REMARK dnoe: 2.316899 position 1.799669 4.508549 ASSI { 1244 } ( attr rmsd >= 4.448549 and attr rmsd <= 4.568549 ) (( attr rmsd >= 1.759669 and attr rmsd <= 1.839669 ) and bondedto ( attr rmsd >= 28.12355 and attr rmsd <= 29.72355 )) 2.5 2.5 0.2 peak 1244 ppm1 4.508549 ppm2 1.799669 volume 49100000 weight 1.0 REMARK dnoe: 2.804787 position 2.970653 4.10453 ASSI { 1245 } ( attr rmsd >= 4.04453 and attr rmsd <= 4.16453 ) (( attr rmsd >= 2.930653 and attr rmsd <= 3.010653 ) and bondedto ( attr rmsd >= 28.58750 and attr rmsd <= 30.18750 )) 3.0 3.0 0.5999999 peak 1245 ppm1 4.10453 ppm2 2.970653 volume 15600000 weight 1.0 REMARK dnoe: 2.731149 position 2.811905 4.100685 ASSI { 1246 } ( attr rmsd >= 4.040685 and attr rmsd <= 4.160685 ) (( attr rmsd >= 2.771905 and attr rmsd <= 2.851905 ) and bondedto ( attr rmsd >= 28.56497 and attr rmsd <= 30.16497 )) 3.0 3.0 0.5999999 peak 1246 ppm1 4.100685 ppm2 2.811905 volume 18300000 weight 1.0 REMARK dnoe: 2.493481 position 2.809162 2.98313 ASSI { 1247 } ( attr rmsd >= 2.92313 and attr rmsd <= 3.04313 ) (( attr rmsd >= 2.769162 and attr rmsd <= 2.849162 ) and bondedto ( attr rmsd >= 28.58488 and attr rmsd <= 30.18488 )) 2.5 2.5 0.2 peak 1247 ppm1 2.98313 ppm2 2.809162 volume 31600002 weight 1.0 REMARK dnoe: 2.625262 position 2.98981 2.811207 ASSI { 1248 } ( attr rmsd >= 2.751207 and attr rmsd <= 2.871207 ) (( attr rmsd >= 2.94981 and attr rmsd <= 3.02981 ) and bondedto ( attr rmsd >= 28.58510 and attr rmsd <= 30.18510 )) 3.0 3.0 0.5999999 peak 1248 ppm1 2.811207 ppm2 2.98981 volume 23200000 weight 1.0 REMARK dnoe: 2.328911 position 1.656842 2.98313 ASSI { 1249 } ( attr rmsd >= 2.92313 and attr rmsd <= 3.04313 ) (( attr rmsd >= 1.616842 and attr rmsd <= 1.696842 ) and bondedto ( attr rmsd >= 28.53282 and attr rmsd <= 30.13282 )) 2.5 2.5 0.2 peak 1249 ppm1 2.98313 ppm2 1.656842 volume 47600000 weight 1.0 REMARK dnoe: 2.32245 position 1.487893 2.948694 ASSI { 1250 } ( attr rmsd >= 2.888694 and attr rmsd <= 3.008694 ) (( attr rmsd >= 1.447893 and attr rmsd <= 1.527893 ) and bondedto ( attr rmsd >= 28.30926 and attr rmsd <= 29.90926 )) 2.5 2.5 0.2 peak 1250 ppm1 2.948694 ppm2 1.487893 volume 48400000 weight 1.0 REMARK dnoe: 2.603289 position 1.807078 2.323686 ASSI { 1251 } ( attr rmsd >= 2.263686 and attr rmsd <= 2.383686 ) (( attr rmsd >= 1.767078 and attr rmsd <= 1.847078 ) and bondedto ( attr rmsd >= 28.28607 and attr rmsd <= 29.88607 )) 3.0 3.0 0.5999999 peak 1251 ppm1 2.323686 ppm2 1.807078 volume 24400000 weight 1.0 REMARK dnoe: 2.553459 position 2.011669 2.316554 ASSI { 1252 } ( attr rmsd >= 2.256554 and attr rmsd <= 2.376554 ) (( attr rmsd >= 1.971669 and attr rmsd <= 2.051669 ) and bondedto ( attr rmsd >= 28.35564 and attr rmsd <= 29.95564 )) 3.0 3.0 0.5999999 peak 1252 ppm1 2.316554 ppm2 2.011669 volume 27399998 weight 1.0 REMARK dnoe: 1.982755 position 1.809564 2.005446 ASSI { 1253 } ( attr rmsd >= 1.945446 and attr rmsd <= 2.065446 ) (( attr rmsd >= 1.769564 and attr rmsd <= 1.849564 ) and bondedto ( attr rmsd >= 28.33245 and attr rmsd <= 29.93245 )) 2.5 2.5 0.2 peak 1253 ppm1 2.005446 ppm2 1.809564 volume 125000000 weight 1.0 REMARK dnoe: 1.980123 position 2.011035 1.811869 ASSI { 1254 } ( attr rmsd >= 1.751869 and attr rmsd <= 1.871869 ) (( attr rmsd >= 1.971035 and attr rmsd <= 2.051035 ) and bondedto ( attr rmsd >= 28.37882 and attr rmsd <= 29.97882 )) 2.5 2.5 0.2 peak 1254 ppm1 1.811869 ppm2 2.011035 volume 126000000 weight 1.0 REMARK dnoe: 2.762197 position 1.653864 0.7244751 ASSI { 1255 } ( attr rmsd >= 0.6644751 and attr rmsd <= 0.7844751 ) (( attr rmsd >= 1.613864 and attr rmsd <= 1.693864 ) and bondedto ( attr rmsd >= 28.55469 and attr rmsd <= 30.15469 )) 3.0 3.0 0.5999999 peak 1255 ppm1 0.7244751 ppm2 1.653864 volume 17100000 weight 1.0 REMARK dnoe: 2.236433 position 1.465054 0.7578158 ASSI { 1256 } ( attr rmsd >= 0.6978158 and attr rmsd <= 0.8178158 ) (( attr rmsd >= 1.425054 and attr rmsd <= 1.505054 ) and bondedto ( attr rmsd >= 28.77300 and attr rmsd <= 30.37300 )) 2.5 2.5 0.2 peak 1256 ppm1 0.7578158 ppm2 1.465054 volume 60700000 weight 1.0 REMARK dnoe: 1.982755 position 1.465735 1.089611 ASSI { 1257 } ( attr rmsd >= 1.029611 and attr rmsd <= 1.149611 ) (( attr rmsd >= 1.425735 and attr rmsd <= 1.505735 ) and bondedto ( attr rmsd >= 28.72663 and attr rmsd <= 30.32663 )) 2.5 2.5 0.2 peak 1257 ppm1 1.089611 ppm2 1.465735 volume 125000000 weight 1.0 REMARK dnoe: 3.010607 position 5.308824 1.167269 ASSI { 1258 } ( attr rmsd >= 1.107269 and attr rmsd <= 1.227269 ) (( attr rmsd >= 5.268824 and attr rmsd <= 5.348824 ) and bondedto ( attr rmsd >= 56.10173 and attr rmsd <= 57.70173 )) 3.6 3.6 1.4 peak 1258 ppm1 1.167269 ppm2 5.308824 volume 10200000 weight 1.0 REMARK dnoe: 4.433575 position 5.288306 9.489405 ASSI { 1259 } ( attr rmsd >= 9.429404 and attr rmsd <= 9.549405 ) (( attr rmsd >= 5.248306 and attr rmsd <= 5.328306 ) and bondedto ( attr rmsd >= 56.13432 and attr rmsd <= 57.73432 )) 4.2 4.2 1.8 peak 1259 ppm1 9.489405 ppm2 5.288306 volume 1000000 weight 1.0 REMARK dnoe: 3.129171 position 5.291636 6.890126 ASSI { 1260 } ( attr rmsd >= 6.830126 and attr rmsd <= 6.950126 ) (( attr rmsd >= 5.251636 and attr rmsd <= 5.331636 ) and bondedto ( attr rmsd >= 56.07636 and attr rmsd <= 57.67636 )) 3.6 3.6 1.4 peak 1260 ppm1 6.890126 ppm2 5.291636 volume 8090000 weight 1.0 REMARK dnoe: 2.767618 position 1.49202 4.110717 ASSI { 1261 } ( attr rmsd >= 4.050717 and attr rmsd <= 4.170717 ) (( attr rmsd >= 1.45202 and attr rmsd <= 1.53202 ) and bondedto ( attr rmsd >= 28.26289 and attr rmsd <= 29.86289 )) 3.0 3.0 0.5999999 peak 1261 ppm1 4.110717 ppm2 1.49202 volume 16900000 weight 1.0 REMARK dnoe: 2.756849 position 1.612595 3.863541 ASSI { 1262 } ( attr rmsd >= 3.803541 and attr rmsd <= 3.923541 ) (( attr rmsd >= 1.572595 and attr rmsd <= 1.652595 ) and bondedto ( attr rmsd >= 28.10124 and attr rmsd <= 29.70124 )) 3.0 3.0 0.5999999 peak 1262 ppm1 3.863541 ppm2 1.612595 volume 17300000 weight 1.0 REMARK dnoe: 2.862689 position 1.752724 3.863541 ASSI { 1263 } ( attr rmsd >= 3.803541 and attr rmsd <= 3.923541 ) (( attr rmsd >= 1.712724 and attr rmsd <= 1.792724 ) and bondedto ( attr rmsd >= 28.09446 and attr rmsd <= 29.69446 )) 3.0 3.0 0.5999999 peak 1263 ppm1 3.863541 ppm2 1.752724 volume 13800000 weight 1.0 REMARK dnoe: 3.34519 position 1.798356 3.594002 ASSI { 1264 } ( attr rmsd >= 3.534002 and attr rmsd <= 3.654002 ) (( attr rmsd >= 1.758356 and attr rmsd <= 1.838356 ) and bondedto ( attr rmsd >= 28.21652 and attr rmsd <= 29.81652 )) 3.6 3.6 1.4 peak 1264 ppm1 3.594002 ppm2 1.798356 volume 5420000 weight 1.0 REMARK dnoe: 3.000879 position 2.010168 3.589491 ASSI { 1265 } ( attr rmsd >= 3.529491 and attr rmsd <= 3.649491 ) (( attr rmsd >= 1.970168 and attr rmsd <= 2.050168 ) and bondedto ( attr rmsd >= 28.30926 and attr rmsd <= 29.90926 )) 3.6 3.6 1.4 peak 1265 ppm1 3.589491 ppm2 2.010168 volume 10400000 weight 1.0 REMARK dnoe: 2.991367 position 2.006909 3.702317 ASSI { 1266 } ( attr rmsd >= 3.642317 and attr rmsd <= 3.762317 ) (( attr rmsd >= 1.966909 and attr rmsd <= 2.046909 ) and bondedto ( attr rmsd >= 28.28607 and attr rmsd <= 29.88607 )) 3.0 3.0 0.5999999 peak 1266 ppm1 3.702317 ppm2 2.006909 volume 10600000 weight 1.0 REMARK dnoe: 2.327284 position 1.612595 1.929485 ASSI { 1267 } ( attr rmsd >= 1.869485 and attr rmsd <= 1.989485 ) (( attr rmsd >= 1.572595 and attr rmsd <= 1.652595 ) and bondedto ( attr rmsd >= 28.11524 and attr rmsd <= 29.71524 )) 2.5 2.5 0.2 peak 1267 ppm1 1.929485 ppm2 1.612595 volume 47800000 weight 1.0 REMARK dnoe: 2.291916 position 1.606638 2.91937 ASSI { 1268 } ( attr rmsd >= 2.85937 and attr rmsd <= 2.97937 ) (( attr rmsd >= 1.566638 and attr rmsd <= 1.646638 ) and bondedto ( attr rmsd >= 28.30926 and attr rmsd <= 29.90926 )) 2.5 2.5 0.2 peak 1268 ppm1 2.91937 ppm2 1.606638 volume 52400000 weight 1.0 REMARK dnoe: 3.142253 position 1.796854 3.709083 ASSI { 1269 } ( attr rmsd >= 3.649083 and attr rmsd <= 3.769083 ) (( attr rmsd >= 1.756854 and attr rmsd <= 1.836854 ) and bondedto ( attr rmsd >= 28.23970 and attr rmsd <= 29.83970 )) 3.6 3.6 1.4 peak 1269 ppm1 3.709083 ppm2 1.796854 volume 0.789e+07 weight 1.0 REMARK dnoe: 3.062274 position 1.651472 3.697805 ASSI { 1270 } ( attr rmsd >= 3.637805 and attr rmsd <= 3.757805 ) (( attr rmsd >= 1.611472 and attr rmsd <= 1.691472 ) and bondedto ( attr rmsd >= 28.58750 and attr rmsd <= 30.18750 )) 3.6 3.6 1.4 peak 1270 ppm1 3.697805 ppm2 1.651472 volume 9210000 weight 1.0 REMARK dnoe: 2.887634 position 1.610718 4.232565 ASSI { 1271 } ( attr rmsd >= 4.172565 and attr rmsd <= 4.292565 ) (( attr rmsd >= 1.570718 and attr rmsd <= 1.650718 ) and bondedto ( attr rmsd >= 28.30926 and attr rmsd <= 29.90926 )) 3.0 3.0 0.5999999 peak 1271 ppm1 4.232565 ppm2 1.610718 volume 13100000 weight 1.0 REMARK dnoe: 2.891324 position 1.512093 -0.0567737 ASSI { 1273 } ( attr rmsd >= -0.1167737 and attr rmsd <= 0.0032263 ) (( attr rmsd >= 1.472093 and attr rmsd <= 1.552093 ) and bondedto ( attr rmsd >= 28.12355 and attr rmsd <= 29.72355 )) 3.0 3.0 0.5999999 peak 1273 ppm1 -0.0567737 ppm2 1.512093 volume 13000000 weight 1.0 REMARK dnoe: 3.233085 position 1.518916 9.847 ASSI { 1274 } ( attr rmsd >= 9.787 and attr rmsd <= 9.907001 ) (( attr rmsd >= 1.478916 and attr rmsd <= 1.558916 ) and bondedto ( attr rmsd >= 28.30926 and attr rmsd <= 29.90926 )) 3.6 3.6 1.4 peak 1274 ppm1 9.847 ppm2 1.518916 volume 6650000 weight 1.0 REMARK dnoe: 2.986689 position 1.512937 7.325337 ASSI { 1275 } ( attr rmsd >= 7.265337 and attr rmsd <= 7.385337 ) (( attr rmsd >= 1.472937 and attr rmsd <= 1.552937 ) and bondedto ( attr rmsd >= 28.15592 and attr rmsd <= 29.75592 )) 3.0 3.0 0.5999999 peak 1275 ppm1 7.325337 ppm2 1.512937 volume 10700000 weight 1.0 REMARK dnoe: 3.520399 position 1.796667 8.355373 ASSI { 1276 } ( attr rmsd >= 8.295373 and attr rmsd <= 8.415374 ) (( attr rmsd >= 1.756667 and attr rmsd <= 1.836667 ) and bondedto ( attr rmsd >= 28.14236 and attr rmsd <= 29.74236 )) 3.6 3.6 1.4 peak 1276 ppm1 8.355373 ppm2 1.796667 volume 3990000 weight 1.0 REMARK dnoe: 3.665754 position 2.005736 8.336039 ASSI { 1277 } ( attr rmsd >= 8.276038 and attr rmsd <= 8.396039 ) (( attr rmsd >= 1.965736 and attr rmsd <= 2.045736 ) and bondedto ( attr rmsd >= 28.12333 and attr rmsd <= 29.72333 )) 4.2 4.2 1.8 peak 1277 ppm1 8.336039 ppm2 2.005736 volume 3130000 weight 1.0 REMARK dnoe: 2.603289 position 4.937911 8.571528 ASSI { 1278 } ( attr rmsd >= 8.511528 and attr rmsd <= 8.631529 ) (( attr rmsd >= 4.897911 and attr rmsd <= 4.977911 ) and bondedto ( attr rmsd >= 55.45732 and attr rmsd <= 57.05732 )) 3.0 3.0 0.5999999 peak 1278 ppm1 8.571528 ppm2 4.937911 volume 24400000 weight 1.0 REMARK dnoe: 2.410657 position 4.145108 8.273009 ASSI { 1279 } ( attr rmsd >= 8.213009 and attr rmsd <= 8.33301 ) (( attr rmsd >= 4.105108 and attr rmsd <= 4.185108 ) and bondedto ( attr rmsd >= 55.23660 and attr rmsd <= 56.83660 )) 2.5 2.5 0.2 peak 1279 ppm1 8.273009 ppm2 4.145108 volume 38700000 weight 1.0 REMARK dnoe: 2.883976 position 4.515575 8.08216 ASSI { 1280 } ( attr rmsd >= 8.02216 and attr rmsd <= 8.14216 ) (( attr rmsd >= 4.475575 and attr rmsd <= 4.555575 ) and bondedto ( attr rmsd >= 55.78259 and attr rmsd <= 57.38259 )) 3.0 3.0 0.5999999 peak 1280 ppm1 8.08216 ppm2 4.515575 volume 13200000 weight 1.0 REMARK dnoe: 3.062274 position 4.540782 7.942225 ASSI { 1281 } ( attr rmsd >= 7.882225 and attr rmsd <= 8.002225 ) (( attr rmsd >= 4.500782 and attr rmsd <= 4.580782 ) and bondedto ( attr rmsd >= 55.47000 and attr rmsd <= 57.07000 )) 3.6 3.6 1.4 peak 1281 ppm1 7.942225 ppm2 4.540782 volume 9210000 weight 1.0 REMARK dnoe: 3.24126 position 4.941499 6.910384 ASSI { 1283 } ( attr rmsd >= 6.850384 and attr rmsd <= 6.970384 ) (( attr rmsd >= 4.901499 and attr rmsd <= 4.981499 ) and bondedto ( attr rmsd >= 55.47089 and attr rmsd <= 57.07089 )) 3.6 3.6 1.4 peak 1283 ppm1 6.910384 ppm2 4.941499 volume 0.655e+07 weight 1.0 REMARK dnoe: 3.222669 position 4.135049 7.302888 ASSI { 1284 } ( attr rmsd >= 7.242888 and attr rmsd <= 7.362888 ) (( attr rmsd >= 4.095049 and attr rmsd <= 4.175049 ) and bondedto ( attr rmsd >= 55.26876 and attr rmsd <= 56.86876 )) 3.6 3.6 1.4 peak 1284 ppm1 7.302888 ppm2 4.135049 volume 0.678e+07 weight 1.0 REMARK dnoe: 3.293577 position 1.375949 9.878472 ASSI { 1285 } ( attr rmsd >= 9.818472 and attr rmsd <= 9.938473 ) (( attr rmsd >= 1.335949 and attr rmsd <= 1.415949 ) and bondedto ( attr rmsd >= 27.63444 and attr rmsd <= 29.23444 )) 3.6 3.6 1.4 peak 1285 ppm1 9.878472 ppm2 1.375949 volume 5950001 weight 1.0 REMARK dnoe: 3.601561 position 0.9992211 9.859224 ASSI { 1286 } ( attr rmsd >= 9.799224 and attr rmsd <= 9.919225 ) (( attr rmsd >= 0.9592211 and attr rmsd <= 1.039221 ) and bondedto ( attr rmsd >= 27.61082 and attr rmsd <= 29.21082 )) 4.2 4.2 1.8 peak 1286 ppm1 9.859224 ppm2 0.9992211 volume 3480000 weight 1.0 REMARK dnoe: 3.155728 position 1.500392 8.783602 ASSI { 1287 } ( attr rmsd >= 8.723601 and attr rmsd <= 8.843602 ) (( attr rmsd >= 1.460392 and attr rmsd <= 1.540392 ) and bondedto ( attr rmsd >= 27.60513 and attr rmsd <= 29.20513 )) 3.6 3.6 1.4 peak 1287 ppm1 8.783602 ppm2 1.500392 volume 7690000 weight 1.0 REMARK dnoe: 3.312399 position 1.658389 8.762614 ASSI { 1288 } ( attr rmsd >= 8.702614 and attr rmsd <= 8.822615 ) (( attr rmsd >= 1.618389 and attr rmsd <= 1.698389 ) and bondedto ( attr rmsd >= 27.65084 and attr rmsd <= 29.25084 )) 3.6 3.6 1.4 peak 1288 ppm1 8.762614 ppm2 1.658389 volume 5750000 weight 1.0 REMARK dnoe: 3.637266 position 1.634073 8.01056 ASSI { 1289 } ( attr rmsd >= 7.95056 and attr rmsd <= 8.07056 ) (( attr rmsd >= 1.594073 and attr rmsd <= 1.674073 ) and bondedto ( attr rmsd >= 27.69656 and attr rmsd <= 29.29656 )) 4.2 4.2 1.8 peak 1289 ppm1 8.01056 ppm2 1.634073 volume 3280000 weight 1.0 REMARK dnoe: 3.594708 position 1.507684 8.026306 ASSI { 1290 } ( attr rmsd >= 7.966306 and attr rmsd <= 8.086307 ) (( attr rmsd >= 1.467684 and attr rmsd <= 1.547684 ) and bondedto ( attr rmsd >= 27.69656 and attr rmsd <= 29.29656 )) 3.6 3.6 1.4 peak 1290 ppm1 8.026306 ppm2 1.507684 volume 3520000 weight 1.0 REMARK dnoe: 3.798108 position 2.14453 6.870985 ASSI { 1291 } ( attr rmsd >= 6.810985 and attr rmsd <= 6.930985 ) (( attr rmsd >= 2.10453 and attr rmsd <= 2.18453 ) and bondedto ( attr rmsd >= 27.62853 and attr rmsd <= 29.22853 )) 4.2 4.2 1.8 peak 1291 ppm1 6.870985 ppm2 2.14453 volume 2530000 weight 1.0 REMARK dnoe: 3.286254 position 1.81892 6.870985 ASSI { 1292 } ( attr rmsd >= 6.810985 and attr rmsd <= 6.930985 ) (( attr rmsd >= 1.77892 and attr rmsd <= 1.85892 ) and bondedto ( attr rmsd >= 27.63050 and attr rmsd <= 29.23050 )) 3.6 3.6 1.4 peak 1292 ppm1 6.870985 ppm2 1.81892 volume 6030000 weight 1.0 REMARK dnoe: 3.808209 position 2.14453 6.570168 ASSI { 1293 } ( attr rmsd >= 6.510168 and attr rmsd <= 6.630168 ) (( attr rmsd >= 2.10453 and attr rmsd <= 2.18453 ) and bondedto ( attr rmsd >= 27.69897 and attr rmsd <= 29.29897 )) 4.2 4.2 1.8 peak 1293 ppm1 6.570168 ppm2 2.14453 volume 2490000 weight 1.0 REMARK dnoe: 2.790078 position 1.423269 6.119382 ASSI { 1294 } ( attr rmsd >= 6.059382 and attr rmsd <= 6.179382 ) (( attr rmsd >= 1.383269 and attr rmsd <= 1.463269 ) and bondedto ( attr rmsd >= 27.35379 and attr rmsd <= 28.95379 )) 3.0 3.0 0.5999999 peak 1294 ppm1 6.119382 ppm2 1.423269 volume 16100000 weight 1.0 REMARK dnoe: 3.166806 position 1.421369 5.641099 ASSI { 1295 } ( attr rmsd >= 5.581099 and attr rmsd <= 5.701099 ) (( attr rmsd >= 1.381369 and attr rmsd <= 1.461369 ) and bondedto ( attr rmsd >= 27.26236 and attr rmsd <= 28.86236 )) 3.6 3.6 1.4 peak 1295 ppm1 5.641099 ppm2 1.421369 volume 7530000 weight 1.0 REMARK dnoe: 2.845758 position 1.41002 5.383031 ASSI { 1296 } ( attr rmsd >= 5.323031 and attr rmsd <= 5.443031 ) (( attr rmsd >= 1.37002 and attr rmsd <= 1.45002 ) and bondedto ( attr rmsd >= 27.49094 and attr rmsd <= 29.09094 )) 3.0 3.0 0.5999999 peak 1296 ppm1 5.383031 ppm2 1.41002 volume 14300001 weight 1.0 REMARK dnoe: 3.288987 position 1.654216 5.132267 ASSI { 1297 } ( attr rmsd >= 5.072267 and attr rmsd <= 5.192267 ) (( attr rmsd >= 1.614216 and attr rmsd <= 1.694216 ) and bondedto ( attr rmsd >= 27.50254 and attr rmsd <= 29.10254 )) 3.6 3.6 1.4 peak 1297 ppm1 5.132267 ppm2 1.654216 volume 6000000 weight 1.0 REMARK dnoe: 3.155728 position 1.498985 5.141011 ASSI { 1298 } ( attr rmsd >= 5.081011 and attr rmsd <= 5.201011 ) (( attr rmsd >= 1.458985 and attr rmsd <= 1.538985 ) and bondedto ( attr rmsd >= 27.50626 and attr rmsd <= 29.10626 )) 3.6 3.6 1.4 peak 1298 ppm1 5.141011 ppm2 1.498985 volume 7690000 weight 1.0 REMARK dnoe: 2.839178 position 1.378857 4.873405 ASSI { 1299 } ( attr rmsd >= 4.813405 and attr rmsd <= 4.933405 ) (( attr rmsd >= 1.338857 and attr rmsd <= 1.418857 ) and bondedto ( attr rmsd >= 27.55941 and attr rmsd <= 29.15941 )) 3.0 3.0 0.5999999 peak 1299 ppm1 4.873405 ppm2 1.378857 volume 14500000 weight 1.0 REMARK dnoe: 2.982062 position 1.004521 4.864662 ASSI { 1300 } ( attr rmsd >= 4.804662 and attr rmsd <= 4.924662 ) (( attr rmsd >= 0.964521 and attr rmsd <= 1.044521 ) and bondedto ( attr rmsd >= 27.67359 and attr rmsd <= 29.27359 )) 3.0 3.0 0.5999999 peak 1300 ppm1 4.864662 ppm2 1.004521 volume 10800000 weight 1.0 REMARK dnoe: 2.746366 position 2.14263 3.970438 ASSI { 1301 } ( attr rmsd >= 3.910438 and attr rmsd <= 4.030438 ) (( attr rmsd >= 2.10263 and attr rmsd <= 2.18263 ) and bondedto ( attr rmsd >= 27.68781 and attr rmsd <= 29.28781 )) 3.0 3.0 0.5999999 peak 1301 ppm1 3.970438 ppm2 2.14263 volume 17700000 weight 1.0 REMARK dnoe: 2.7872 position 1.841641 3.970438 ASSI { 1302 } ( attr rmsd >= 3.910438 and attr rmsd <= 4.030438 ) (( attr rmsd >= 1.801641 and attr rmsd <= 1.881641 ) and bondedto ( attr rmsd >= 27.68672 and attr rmsd <= 29.28672 )) 3.0 3.0 0.5999999 peak 1302 ppm1 3.970438 ppm2 1.841641 volume 16200000 weight 1.0 REMARK dnoe: 2.942544 position 2.14453 3.433508 ASSI { 1303 } ( attr rmsd >= 3.373508 and attr rmsd <= 3.493508 ) (( attr rmsd >= 2.10453 and attr rmsd <= 2.18453 ) and bondedto ( attr rmsd >= 27.67731 and attr rmsd <= 29.27731 )) 3.0 3.0 0.5999999 peak 1303 ppm1 3.433508 ppm2 2.14453 volume 11700000 weight 1.0 REMARK dnoe: 3.188338 position 1.843518 3.433508 ASSI { 1304 } ( attr rmsd >= 3.373508 and attr rmsd <= 3.493508 ) (( attr rmsd >= 1.803518 and attr rmsd <= 1.883518 ) and bondedto ( attr rmsd >= 27.68344 and attr rmsd <= 29.28344 )) 3.6 3.6 1.4 peak 1304 ppm1 3.433508 ppm2 1.843518 volume 7230000 weight 1.0 REMARK dnoe: 2.601515 position 1.652668 3.195698 ASSI { 1305 } ( attr rmsd >= 3.135698 and attr rmsd <= 3.255698 ) (( attr rmsd >= 1.612668 and attr rmsd <= 1.692668 ) and bondedto ( attr rmsd >= 27.63356 and attr rmsd <= 29.23356 )) 3.0 3.0 0.5999999 peak 1305 ppm1 3.195698 ppm2 1.652668 volume 24500000 weight 1.0 REMARK dnoe: 2.684343 position 1.507356 3.196149 ASSI { 1306 } ( attr rmsd >= 3.136149 and attr rmsd <= 3.256149 ) (( attr rmsd >= 1.467356 and attr rmsd <= 1.547356 ) and bondedto ( attr rmsd >= 27.62788 and attr rmsd <= 29.22788 )) 3.0 3.0 0.5999999 peak 1306 ppm1 3.196149 ppm2 1.507356 volume 20300000 weight 1.0 REMARK dnoe: 2.764899 position 1.423269 2.652989 ASSI { 1307 } ( attr rmsd >= 2.592989 and attr rmsd <= 2.712989 ) (( attr rmsd >= 1.383269 and attr rmsd <= 1.463269 ) and bondedto ( attr rmsd >= 27.28532 and attr rmsd <= 28.88532 )) 3.0 3.0 0.5999999 peak 1307 ppm1 2.652989 ppm2 1.423269 volume 17000000 weight 1.0 REMARK dnoe: 2.849088 position 1.430843 2.468348 ASSI { 1308 } ( attr rmsd >= 2.408348 and attr rmsd <= 2.528348 ) (( attr rmsd >= 1.390843 and attr rmsd <= 1.470843 ) and bondedto ( attr rmsd >= 27.35379 and attr rmsd <= 28.95379 )) 3.0 3.0 0.5999999 peak 1308 ppm1 2.468348 ppm2 1.430843 volume 14200000 weight 1.0 REMARK dnoe: 2.183924 position 0.9992211 0.6638947 ASSI { 1309 } ( attr rmsd >= 0.6038947 and attr rmsd <= 0.7238947 ) (( attr rmsd >= 0.9592211 and attr rmsd <= 1.039221 ) and bondedto ( attr rmsd >= 27.64166 and attr rmsd <= 29.24166 )) 2.5 2.5 0.2 peak 1309 ppm1 0.6638947 ppm2 0.9992211 volume 70000000 weight 1.0 REMARK dnoe: 2.349079 position 0.9973221 0.8353026 ASSI { 1310 } ( attr rmsd >= 0.7753026 and attr rmsd <= 0.8953026 ) (( attr rmsd >= 0.9573221 and attr rmsd <= 1.037322 ) and bondedto ( attr rmsd >= 27.64056 and attr rmsd <= 29.24056 )) 2.5 2.5 0.2 peak 1310 ppm1 0.8353026 ppm2 0.9973221 volume 45200000 weight 1.0 REMARK dnoe: 2.103794 position 0.9992211 1.372232 ASSI { 1311 } ( attr rmsd >= 1.312232 and attr rmsd <= 1.432232 ) (( attr rmsd >= 0.9592211 and attr rmsd <= 1.039221 ) and bondedto ( attr rmsd >= 27.63750 and attr rmsd <= 29.23750 )) 2.5 2.5 0.2 peak 1311 ppm1 1.372232 ppm2 0.9992211 volume 87600000 weight 1.0 REMARK dnoe: 3.388208 position 0.9992211 1.888174 ASSI { 1313 } ( attr rmsd >= 1.828174 and attr rmsd <= 1.948174 ) (( attr rmsd >= 0.9592211 and attr rmsd <= 1.039221 ) and bondedto ( attr rmsd >= 27.63444 and attr rmsd <= 29.23444 )) 3.6 3.6 1.4 peak 1313 ppm1 1.888174 ppm2 0.9992211 volume 0.502e+07 weight 1.0 REMARK dnoe: 2.028537 position 1.375949 0.6557531 ASSI { 1314 } ( attr rmsd >= 0.5957531 and attr rmsd <= 0.7157531 ) (( attr rmsd >= 1.335949 and attr rmsd <= 1.415949 ) and bondedto ( attr rmsd >= 27.65084 and attr rmsd <= 29.25084 )) 2.5 2.5 0.2 peak 1314 ppm1 0.6557531 ppm2 1.375949 volume 109000000 weight 1.0 REMARK dnoe: 2.203227 position 1.373792 1.000566 ASSI { 1315 } ( attr rmsd >= 0.940566 and attr rmsd <= 1.060566 ) (( attr rmsd >= 1.333792 and attr rmsd <= 1.413792 ) and bondedto ( attr rmsd >= 27.60513 and attr rmsd <= 29.20513 )) 2.5 2.5 0.2 peak 1315 ppm1 1.000566 ppm2 1.373792 volume 66399996 weight 1.0 REMARK dnoe: 2.421199 position 1.377825 1.892642 ASSI { 1316 } ( attr rmsd >= 1.832642 and attr rmsd <= 1.952642 ) (( attr rmsd >= 1.337825 and attr rmsd <= 1.417825 ) and bondedto ( attr rmsd >= 27.60513 and attr rmsd <= 29.20513 )) 2.5 2.5 0.2 peak 1316 ppm1 1.892642 ppm2 1.377825 volume 37700000 weight 1.0 REMARK dnoe: 2.497449 position 1.500885 2.026113 ASSI { 1317 } ( attr rmsd >= 1.966113 and attr rmsd <= 2.086113 ) (( attr rmsd >= 1.460885 and attr rmsd <= 1.540885 ) and bondedto ( attr rmsd >= 27.51369 and attr rmsd <= 29.11369 )) 2.5 2.5 0.2 peak 1317 ppm1 2.026113 ppm2 1.500885 volume 31300000 weight 1.0 REMARK dnoe: 1.58118 position 1.627719 1.761385 ASSI { 1318 } ( attr rmsd >= 1.701385 and attr rmsd <= 1.821385 ) (( attr rmsd >= 1.587719 and attr rmsd <= 1.667719 ) and bondedto ( attr rmsd >= 28.19924 and attr rmsd <= 29.79924 )) 2.5 2.5 0.2 peak 1318 ppm1 1.761385 ppm2 1.627719 volume 486000000 weight 1.0 REMARK dnoe: 1.719344 position 1.510358 1.661278 ASSI { 1319 } ( attr rmsd >= 1.601278 and attr rmsd <= 1.721278 ) (( attr rmsd >= 1.470358 and attr rmsd <= 1.550358 ) and bondedto ( attr rmsd >= 27.55941 and attr rmsd <= 29.15941 )) 2.5 2.5 0.2 peak 1319 ppm1 1.661278 ppm2 1.510358 volume 294000000 weight 1.0 REMARK dnoe: 2.493481 position 1.654216 2.0239 ASSI { 1320 } ( attr rmsd >= 1.9639 and attr rmsd <= 2.0839 ) (( attr rmsd >= 1.614216 and attr rmsd <= 1.694216 ) and bondedto ( attr rmsd >= 27.58238 and attr rmsd <= 29.18238 )) 2.5 2.5 0.2 peak 1320 ppm1 2.0239 ppm2 1.654216 volume 31600002 weight 1.0 REMARK dnoe: 2.391478 position 1.83918 2.141795 ASSI { 1321 } ( attr rmsd >= 2.081795 and attr rmsd <= 2.201795 ) (( attr rmsd >= 1.79918 and attr rmsd <= 1.87918 ) and bondedto ( attr rmsd >= 27.71931 and attr rmsd <= 29.31931 )) 2.5 2.5 0.2 peak 1321 ppm1 2.141795 ppm2 1.83918 volume 40600000 weight 1.0 REMARK dnoe: 2.169199 position 2.14453 1.844458 ASSI { 1322 } ( attr rmsd >= 1.784458 and attr rmsd <= 1.904458 ) (( attr rmsd >= 2.10453 and attr rmsd <= 2.18453 ) and bondedto ( attr rmsd >= 27.69109 and attr rmsd <= 29.29109 )) 2.5 2.5 0.2 peak 1322 ppm1 1.844458 ppm2 2.14453 volume 72900000 weight 1.0 REMARK dnoe: 2.951012 position 2.14453 1.583855 ASSI { 1323 } ( attr rmsd >= 1.523855 and attr rmsd <= 1.643855 ) (( attr rmsd >= 2.10453 and attr rmsd <= 2.18453 ) and bondedto ( attr rmsd >= 27.71209 and attr rmsd <= 29.31209 )) 3.0 3.0 0.5999999 peak 1323 ppm1 1.583855 ppm2 2.14453 volume 11500000 weight 1.0 REMARK dnoe: 2.258022 position 1.837843 1.565617 ASSI { 1324 } ( attr rmsd >= 1.505617 and attr rmsd <= 1.625617 ) (( attr rmsd >= 1.797843 and attr rmsd <= 1.877843 ) and bondedto ( attr rmsd >= 27.87921 and attr rmsd <= 29.47921 )) 2.5 2.5 0.2 peak 1324 ppm1 1.565617 ppm2 1.837843 volume 57300000 weight 1.0 REMARK dnoe: 2.754202 position 1.917381 0.9722526 ASSI { 1325 } ( attr rmsd >= 0.9122526 and attr rmsd <= 1.032253 ) (( attr rmsd >= 1.877381 and attr rmsd <= 1.957381 ) and bondedto ( attr rmsd >= 33.36224 and attr rmsd <= 34.96224 )) 3.0 3.0 0.5999999 peak 1325 ppm1 0.9722526 ppm2 1.917381 volume 17400000 weight 1.0 REMARK dnoe: 3.185407 position 2.149289 0.1040864 ASSI { 1326 } ( attr rmsd >= 0.0440864 and attr rmsd <= 0.1640864 ) (( attr rmsd >= 2.109289 and attr rmsd <= 2.189289 ) and bondedto ( attr rmsd >= 27.70378 and attr rmsd <= 29.30378 )) 3.6 3.6 1.4 peak 1326 ppm1 0.1040864 ppm2 2.149289 volume 7270000 weight 1.0 REMARK dnoe: 3.077498 position 1.848677 0.1130443 ASSI { 1327 } ( attr rmsd >= 0.0530443 and attr rmsd <= 0.1730443 ) (( attr rmsd >= 1.808677 and attr rmsd <= 1.888677 ) and bondedto ( attr rmsd >= 27.69219 and attr rmsd <= 29.29219 )) 3.6 3.6 1.4 peak 1327 ppm1 0.1130443 ppm2 1.848677 volume 8940000 weight 1.0 REMARK dnoe: 2.500118 position 5.497164 9.212927 ASSI { 1328 } ( attr rmsd >= 9.152926 and attr rmsd <= 9.272927 ) (( attr rmsd >= 5.457164 and attr rmsd <= 5.537164 ) and bondedto ( attr rmsd >= 55.20839 and attr rmsd <= 56.80839 )) 3.0 3.0 0.5999999 peak 1328 ppm1 9.212927 ppm2 5.497164 volume 31099998 weight 1.0 REMARK dnoe: 3.271062 position 5.500799 8.589445 ASSI { 1329 } ( attr rmsd >= 8.529445 and attr rmsd <= 8.649446 ) (( attr rmsd >= 5.460799 and attr rmsd <= 5.540799 ) and bondedto ( attr rmsd >= 55.25191 and attr rmsd <= 56.85191 )) 3.6 3.6 1.4 peak 1329 ppm1 8.589445 ppm2 5.500799 volume 6200000 weight 1.0 REMARK dnoe: 3.303837 position 5.49904 8.355631 ASSI { 1330 } ( attr rmsd >= 8.29563 and attr rmsd <= 8.415631 ) (( attr rmsd >= 5.45904 and attr rmsd <= 5.53904 ) and bondedto ( attr rmsd >= 55.20226 and attr rmsd <= 56.80226 )) 3.6 3.6 1.4 peak 1330 ppm1 8.355631 ppm2 5.49904 volume 5840000 weight 1.0 REMARK dnoe: 2.807795 position 4.935543 8.015436 ASSI { 1331 } ( attr rmsd >= 7.955436 and attr rmsd <= 8.075437 ) (( attr rmsd >= 4.895543 and attr rmsd <= 4.975543 ) and bondedto ( attr rmsd >= 55.39388 and attr rmsd <= 56.99388 )) 3.0 3.0 0.5999999 peak 1331 ppm1 8.015436 ppm2 4.935543 volume 15500000 weight 1.0 REMARK dnoe: 2.33384 position 4.134556 7.81797 ASSI { 1332 } ( attr rmsd >= 7.75797 and attr rmsd <= 7.87797 ) (( attr rmsd >= 4.094556 and attr rmsd <= 4.174556 ) and bondedto ( attr rmsd >= 54.77724 and attr rmsd <= 56.37724 )) 2.5 2.5 0.2 peak 1332 ppm1 7.81797 ppm2 4.134556 volume 47000000 weight 1.0 REMARK dnoe: 3.149615 position 4.141942 8.087553 ASSI { 1333 } ( attr rmsd >= 8.027553 and attr rmsd <= 8.147553 ) (( attr rmsd >= 4.101942 and attr rmsd <= 4.181942 ) and bondedto ( attr rmsd >= 55.19351 and attr rmsd <= 56.79351 )) 3.6 3.6 1.4 peak 1333 ppm1 8.087553 ppm2 4.141942 volume 7780000 weight 1.0 REMARK dnoe: 2.855832 position 5.502393 6.853799 ASSI { 1334 } ( attr rmsd >= 6.793799 and attr rmsd <= 6.913799 ) (( attr rmsd >= 5.462393 and attr rmsd <= 5.542393 ) and bondedto ( attr rmsd >= 55.18520 and attr rmsd <= 56.78520 )) 3.0 3.0 0.5999999 peak 1334 ppm1 6.853799 ppm2 5.502393 volume 14000000 weight 1.0 REMARK dnoe: 2.673479 position 5.499931 4.736606 ASSI { 1335 } ( attr rmsd >= 4.676606 and attr rmsd <= 4.796606 ) (( attr rmsd >= 5.459931 and attr rmsd <= 5.539931 ) and bondedto ( attr rmsd >= 55.23157 and attr rmsd <= 56.83157 )) 3.0 3.0 0.5999999 peak 1335 ppm1 4.736606 ppm2 5.499931 volume 20800000 weight 1.0 REMARK dnoe: 2.463244 position 4.940467 3.30268 ASSI { 1336 } ( attr rmsd >= 3.24268 and attr rmsd <= 3.36268 ) (( attr rmsd >= 4.900467 and attr rmsd <= 4.980467 ) and bondedto ( attr rmsd >= 55.34357 and attr rmsd <= 56.94357 )) 2.5 2.5 0.2 peak 1336 ppm1 3.30268 ppm2 4.940467 volume 34000000 weight 1.0 REMARK dnoe: 2.328911 position 4.940467 3.121326 ASSI { 1337 } ( attr rmsd >= 3.061326 and attr rmsd <= 3.181326 ) (( attr rmsd >= 4.900467 and attr rmsd <= 4.980467 ) and bondedto ( attr rmsd >= 55.36829 and attr rmsd <= 56.96829 )) 2.5 2.5 0.2 peak 1337 ppm1 3.121326 ppm2 4.940467 volume 47600000 weight 1.0 REMARK dnoe: 2.515169 position 5.502393 2.672044 ASSI { 1338 } ( attr rmsd >= 2.612044 and attr rmsd <= 2.732044 ) (( attr rmsd >= 5.462393 and attr rmsd <= 5.542393 ) and bondedto ( attr rmsd >= 55.16201 and attr rmsd <= 56.76201 )) 3.0 3.0 0.5999999 peak 1338 ppm1 2.672044 ppm2 5.502393 volume 30000002 weight 1.0 REMARK dnoe: 2.642631 position 4.235316 1.322071 ASSI { 1341 } ( attr rmsd >= 1.262071 and attr rmsd <= 1.382071 ) (( attr rmsd >= 4.195316 and attr rmsd <= 4.275316 ) and bondedto ( attr rmsd >= 55.42932 and attr rmsd <= 57.02932 )) 3.0 3.0 0.5999999 peak 1341 ppm1 1.322071 ppm2 4.235316 volume 22300000 weight 1.0 REMARK dnoe: 2.228548 position 4.141521 1.636315 ASSI { 1342 } ( attr rmsd >= 1.576315 and attr rmsd <= 1.696315 ) (( attr rmsd >= 4.101521 and attr rmsd <= 4.181521 ) and bondedto ( attr rmsd >= 55.22566 and attr rmsd <= 56.82566 )) 2.5 2.5 0.2 peak 1342 ppm1 1.636315 ppm2 4.141521 volume 62000000 weight 1.0 REMARK dnoe: 2.349079 position 4.145554 1.762932 ASSI { 1343 } ( attr rmsd >= 1.702932 and attr rmsd <= 1.822932 ) (( attr rmsd >= 4.105554 and attr rmsd <= 4.185554 ) and bondedto ( attr rmsd >= 55.22566 and attr rmsd <= 56.82566 )) 2.5 2.5 0.2 peak 1343 ppm1 1.762932 ppm2 4.145554 volume 45200000 weight 1.0 REMARK dnoe: 2.619646 position 4.337177 1.805296 ASSI { 1344 } ( attr rmsd >= 1.745296 and attr rmsd <= 1.865296 ) (( attr rmsd >= 4.297177 and attr rmsd <= 4.377177 ) and bondedto ( attr rmsd >= 55.26220 and attr rmsd <= 56.86220 )) 3.0 3.0 0.5999999 peak 1344 ppm1 1.805296 ppm2 4.337177 volume 23500000 weight 1.0 REMARK dnoe: 2.751573 position 4.337177 1.549849 ASSI { 1345 } ( attr rmsd >= 1.489849 and attr rmsd <= 1.609849 ) (( attr rmsd >= 4.297177 and attr rmsd <= 4.377177 ) and bondedto ( attr rmsd >= 55.17514 and attr rmsd <= 56.77514 )) 3.0 3.0 0.5999999 peak 1345 ppm1 1.549849 ppm2 4.337177 volume 17500000 weight 1.0 REMARK dnoe: 2.284707 position 4.236324 1.738872 ASSI { 1346 } ( attr rmsd >= 1.678872 and attr rmsd <= 1.798872 ) (( attr rmsd >= 4.196324 and attr rmsd <= 4.276324 ) and bondedto ( attr rmsd >= 55.44003 and attr rmsd <= 57.04003 )) 2.5 2.5 0.2 peak 1346 ppm1 1.738872 ppm2 4.236324 volume 53399996 weight 1.0 REMARK dnoe: 2.736156 position 4.339194 1.684285 ASSI { 1347 } ( attr rmsd >= 1.624285 and attr rmsd <= 1.744285 ) (( attr rmsd >= 4.299194 and attr rmsd <= 4.379194 ) and bondedto ( attr rmsd >= 55.18542 and attr rmsd <= 56.78542 )) 3.0 3.0 0.5999999 peak 1347 ppm1 1.684285 ppm2 4.339194 volume 18100000 weight 1.0 REMARK dnoe: 2.435401 position 4.118423 1.088923 ASSI { 1348 } ( attr rmsd >= 1.028923 and attr rmsd <= 1.148923 ) (( attr rmsd >= 4.078423 and attr rmsd <= 4.158423 ) and bondedto ( attr rmsd >= 54.73831 and attr rmsd <= 56.33831 )) 2.5 2.5 0.2 peak 1348 ppm1 1.088923 ppm2 4.118423 volume 36400000 weight 1.0 REMARK dnoe: 2.991367 position 1.789304 7.164069 ASSI { 1349 } ( attr rmsd >= 7.104069 and attr rmsd <= 7.224069 ) (( attr rmsd >= 1.749304 and attr rmsd <= 1.829304 ) and bondedto ( attr rmsd >= 27.28883 and attr rmsd <= 28.88883 )) 3.0 3.0 0.5999999 peak 1349 ppm1 7.164069 ppm2 1.789304 volume 10600000 weight 1.0 REMARK dnoe: 2.826331 position 1.418533 7.213457 ASSI { 1350 } ( attr rmsd >= 7.153457 and attr rmsd <= 7.273457 ) (( attr rmsd >= 1.378533 and attr rmsd <= 1.458533 ) and bondedto ( attr rmsd >= 27.38223 and attr rmsd <= 28.98223 )) 3.0 3.0 0.5999999 peak 1350 ppm1 7.213457 ppm2 1.418533 volume 14900000 weight 1.0 REMARK dnoe: 2.977485 position 1.419071 9.31731 ASSI { 1351 } ( attr rmsd >= 9.25731 and attr rmsd <= 9.377311 ) (( attr rmsd >= 1.379071 and attr rmsd <= 1.459071 ) and bondedto ( attr rmsd >= 27.45113 and attr rmsd <= 29.05113 )) 3.0 3.0 0.5999999 peak 1351 ppm1 9.31731 ppm2 1.419071 volume 10900000 weight 1.0 REMARK dnoe: 3.085604 position 1.275401 8.333181 ASSI { 1352 } ( attr rmsd >= 8.273181 and attr rmsd <= 8.393182 ) (( attr rmsd >= 1.235401 and attr rmsd <= 1.315401 ) and bondedto ( attr rmsd >= 27.12652 and attr rmsd <= 28.72652 )) 3.6 3.6 1.4 peak 1352 ppm1 8.333181 ppm2 1.275401 volume 8800000 weight 1.0 REMARK dnoe: 3.339058 position 0.8863153 8.333181 ASSI { 1353 } ( attr rmsd >= 8.273181 and attr rmsd <= 8.393182 ) (( attr rmsd >= 0.8463153 and attr rmsd <= 0.9263153 ) and bondedto ( attr rmsd >= 27.10333 and attr rmsd <= 28.70333 )) 3.6 3.6 1.4 peak 1353 ppm1 8.333181 ppm2 0.8863153 volume 5480000 weight 1.0 REMARK dnoe: 2.996096 position 1.469955 6.869202 ASSI { 1354 } ( attr rmsd >= 6.809202 and attr rmsd <= 6.929202 ) (( attr rmsd >= 1.429955 and attr rmsd <= 1.509955 ) and bondedto ( attr rmsd >= 26.89465 and attr rmsd <= 28.49465 )) 3.0 3.0 0.5999999 peak 1354 ppm1 6.869202 ppm2 1.469955 volume 10500000 weight 1.0 REMARK dnoe: 2.891324 position 1.795729 0.5400276 ASSI { 1355 } ( attr rmsd >= 0.4800276 and attr rmsd <= 0.6000276 ) (( attr rmsd >= 1.755729 and attr rmsd <= 1.835729 ) and bondedto ( attr rmsd >= 27.03377 and attr rmsd <= 28.63377 )) 3.0 3.0 0.5999999 peak 1355 ppm1 0.5400276 ppm2 1.795729 volume 13000000 weight 1.0 REMARK dnoe: 2.762197 position 1.791743 0.9396639 ASSI { 1356 } ( attr rmsd >= 0.8796639 and attr rmsd <= 0.9996639 ) (( attr rmsd >= 1.751743 and attr rmsd <= 1.831743 ) and bondedto ( attr rmsd >= 27.19608 and attr rmsd <= 28.79608 )) 3.0 3.0 0.5999999 peak 1356 ppm1 0.9396639 ppm2 1.791743 volume 17100000 weight 1.0 REMARK dnoe: 3.154362 position 1.791743 1.095454 ASSI { 1357 } ( attr rmsd >= 1.035454 and attr rmsd <= 1.155454 ) (( attr rmsd >= 1.751743 and attr rmsd <= 1.831743 ) and bondedto ( attr rmsd >= 27.24245 and attr rmsd <= 28.84245 )) 3.6 3.6 1.4 peak 1357 ppm1 1.095454 ppm2 1.791743 volume 7710001 weight 1.0 REMARK dnoe: 1.774814 position 1.955533 2.210839 ASSI { 1358 } ( attr rmsd >= 2.150839 and attr rmsd <= 2.270839 ) (( attr rmsd >= 1.915533 and attr rmsd <= 1.995533 ) and bondedto ( attr rmsd >= 26.80190 and attr rmsd <= 28.40190 )) 2.5 2.5 0.2 peak 1358 ppm1 2.210839 ppm2 1.955533 volume 243000000 weight 1.0 REMARK dnoe: 2.127952 position 1.280395 0.6484056 ASSI { 1359 } ( attr rmsd >= 0.5884056 and attr rmsd <= 0.7084056 ) (( attr rmsd >= 1.240395 and attr rmsd <= 1.320395 ) and bondedto ( attr rmsd >= 26.91783 and attr rmsd <= 28.51783 )) 2.5 2.5 0.2 peak 1359 ppm1 0.6484056 ppm2 1.280395 volume 81800000 weight 1.0 REMARK dnoe: 1.988092 position 1.278379 0.8809526 ASSI { 1360 } ( attr rmsd >= 0.8209526 and attr rmsd <= 0.9409526 ) (( attr rmsd >= 1.238379 and attr rmsd <= 1.318379 ) and bondedto ( attr rmsd >= 26.98740 and attr rmsd <= 28.58740 )) 2.5 2.5 0.2 peak 1360 ppm1 0.8809526 ppm2 1.278379 volume 123000000 weight 1.0 REMARK dnoe: 2.361429 position 1.280395 1.723147 ASSI { 1361 } ( attr rmsd >= 1.663147 and attr rmsd <= 1.783147 ) (( attr rmsd >= 1.240395 and attr rmsd <= 1.320395 ) and bondedto ( attr rmsd >= 26.94102 and attr rmsd <= 28.54102 )) 2.5 2.5 0.2 peak 1361 ppm1 1.723147 ppm2 1.280395 volume 43800000 weight 1.0 REMARK dnoe: 2.349079 position 0.8828919 0.6280837 ASSI { 1363 } ( attr rmsd >= 0.5680837 and attr rmsd <= 0.6880837 ) (( attr rmsd >= 0.8428919 and attr rmsd <= 0.9228919 ) and bondedto ( attr rmsd >= 26.98740 and attr rmsd <= 28.58740 )) 2.5 2.5 0.2 peak 1363 ppm1 0.6280837 ppm2 0.8828919 volume 45200000 weight 1.0 REMARK dnoe: 2.23035 position 0.8848848 1.276078 ASSI { 1364 } ( attr rmsd >= 1.216078 and attr rmsd <= 1.336078 ) (( attr rmsd >= 0.8448848 and attr rmsd <= 0.9248848 ) and bondedto ( attr rmsd >= 27.01058 and attr rmsd <= 28.61058 )) 2.5 2.5 0.2 peak 1364 ppm1 1.276078 ppm2 0.8848848 volume 61700000 weight 1.0 REMARK dnoe: 2.7872 position 0.8948746 1.722459 ASSI { 1365 } ( attr rmsd >= 1.662459 and attr rmsd <= 1.782459 ) (( attr rmsd >= 0.8548746 and attr rmsd <= 0.9348746 ) and bondedto ( attr rmsd >= 26.97777 and attr rmsd <= 28.57777 )) 3.0 3.0 0.5999999 peak 1365 ppm1 1.722459 ppm2 0.8948746 volume 16200000 weight 1.0 REMARK dnoe: 1.754924 position 1.627954 1.766026 ASSI { 1366 } ( attr rmsd >= 1.706026 and attr rmsd <= 1.826026 ) (( attr rmsd >= 1.587954 and attr rmsd <= 1.667954 ) and bondedto ( attr rmsd >= 26.47729 and attr rmsd <= 28.07729 )) 2.5 2.5 0.2 peak 1366 ppm1 1.766026 ppm2 1.627954 volume 259999984 weight 1.0 REMARK dnoe: 2.539742 position 5.147426 8.018681 ASSI { 1367 } ( attr rmsd >= 7.958681 and attr rmsd <= 8.078681 ) (( attr rmsd >= 5.107426 and attr rmsd <= 5.187426 ) and bondedto ( attr rmsd >= 54.47341 and attr rmsd <= 56.07341 )) 3.0 3.0 0.5999999 peak 1367 ppm1 8.018681 ppm2 5.147426 volume 28300000 weight 1.0 REMARK dnoe: 2.512385 position 4.418756 8.605685 ASSI { 1368 } ( attr rmsd >= 8.545685 and attr rmsd <= 8.665686 ) (( attr rmsd >= 4.378756 and attr rmsd <= 4.458756 ) and bondedto ( attr rmsd >= 54.58715 and attr rmsd <= 56.18715 )) 3.0 3.0 0.5999999 peak 1368 ppm1 8.605685 ppm2 4.418756 volume 30199998 weight 1.0 REMARK dnoe: 2.891324 position 4.120205 -0.0517254 ASSI { 1369 } ( attr rmsd >= -0.1117254 and attr rmsd <= 0.0082746 ) (( attr rmsd >= 4.080205 and attr rmsd <= 4.160205 ) and bondedto ( attr rmsd >= 54.81443 and attr rmsd <= 56.41443 )) 3.0 3.0 0.5999999 peak 1369 ppm1 -0.0517254 ppm2 4.120205 volume 13000000 weight 1.0 REMARK dnoe: 2.197745 position 4.10698 0.6261072 ASSI { 1370 } ( attr rmsd >= 0.5661072 and attr rmsd <= 0.6861072 ) (( attr rmsd >= 4.06698 and attr rmsd <= 4.14698 ) and bondedto ( attr rmsd >= 54.76915 and attr rmsd <= 56.36915 )) 2.5 2.5 0.2 peak 1370 ppm1 0.6261072 ppm2 4.10698 volume 67400000 weight 1.0 REMARK dnoe: 2.991367 position 4.132118 8.42285 ASSI { 1371 } ( attr rmsd >= 8.362849 and attr rmsd <= 8.48285 ) (( attr rmsd >= 4.092118 and attr rmsd <= 4.172118 ) and bondedto ( attr rmsd >= 54.75931 and attr rmsd <= 56.35931 )) 3.0 3.0 0.5999999 peak 1371 ppm1 8.42285 ppm2 4.132118 volume 10600000 weight 1.0 REMARK dnoe: 3.388208 position 4.065969 7.448775 ASSI { 1372 } ( attr rmsd >= 7.388775 and attr rmsd <= 7.508775 ) (( attr rmsd >= 4.025969 and attr rmsd <= 4.105969 ) and bondedto ( attr rmsd >= 54.69456 and attr rmsd <= 56.29456 )) 3.6 3.6 1.4 peak 1372 ppm1 7.448775 ppm2 4.065969 volume 0.502e+07 weight 1.0 REMARK dnoe: 2.880351 position 1.042461 9.126847 ASSI { 1373 } ( attr rmsd >= 9.066847 and attr rmsd <= 9.186848 ) (( attr rmsd >= 1.002461 and attr rmsd <= 1.082461 ) and bondedto ( attr rmsd >= 26.98652 and attr rmsd <= 28.58652 )) 3.0 3.0 0.5999999 peak 1373 ppm1 9.126847 ppm2 1.042461 volume 13300000 weight 1.0 REMARK dnoe: 3.058962 position 0.8848147 4.252007 ASSI { 1374 } ( attr rmsd >= 4.192007 and attr rmsd <= 4.312007 ) (( attr rmsd >= 0.8448147 and attr rmsd <= 0.9248147 ) and bondedto ( attr rmsd >= 27.03399 and attr rmsd <= 28.63399 )) 3.6 3.6 1.4 peak 1374 ppm1 4.252007 ppm2 0.8848147 volume 9270000 weight 1.0 REMARK dnoe: 2.842455 position 1.283936 4.271341 ASSI { 1375 } ( attr rmsd >= 4.211341 and attr rmsd <= 4.331341 ) (( attr rmsd >= 1.243936 and attr rmsd <= 1.323936 ) and bondedto ( attr rmsd >= 27.05674 and attr rmsd <= 28.65674 )) 3.0 3.0 0.5999999 peak 1375 ppm1 4.271341 ppm2 1.283936 volume 14399999 weight 1.0 REMARK dnoe: 2.384674 position 1.93947 4.33813 ASSI { 1376 } ( attr rmsd >= 4.27813 and attr rmsd <= 4.39813 ) (( attr rmsd >= 1.89947 and attr rmsd <= 1.97947 ) and bondedto ( attr rmsd >= 26.69297 and attr rmsd <= 28.29297 )) 2.5 2.5 0.2 peak 1376 ppm1 4.33813 ppm2 1.93947 volume 41300000 weight 1.0 REMARK dnoe: 2.498781 position 2.073104 3.926785 ASSI { 1377 } ( attr rmsd >= 3.866785 and attr rmsd <= 3.986785 ) (( attr rmsd >= 2.033104 and attr rmsd <= 2.113104 ) and bondedto ( attr rmsd >= 26.96596 and attr rmsd <= 28.56596 )) 2.5 2.5 0.2 peak 1377 ppm1 3.926785 ppm2 2.073104 volume 31200000 weight 1.0 REMARK dnoe: 2.449046 position 1.961653 3.926785 ASSI { 1378 } ( attr rmsd >= 3.866785 and attr rmsd <= 3.986785 ) (( attr rmsd >= 1.921653 and attr rmsd <= 2.001653 ) and bondedto ( attr rmsd >= 26.89771 and attr rmsd <= 28.49771 )) 2.5 2.5 0.2 peak 1378 ppm1 3.926785 ppm2 1.961653 volume 35200000 weight 1.0 REMARK dnoe: 2.58762 position 2.068274 3.671875 ASSI { 1379 } ( attr rmsd >= 3.611875 and attr rmsd <= 3.731875 ) (( attr rmsd >= 2.028274 and attr rmsd <= 2.108274 ) and bondedto ( attr rmsd >= 26.80671 and attr rmsd <= 28.40671 )) 3.0 3.0 0.5999999 peak 1379 ppm1 3.671875 ppm2 2.068274 volume 25300000 weight 1.0 REMARK dnoe: 2.121093 position 1.934992 3.692971 ASSI { 1380 } ( attr rmsd >= 3.632971 and attr rmsd <= 3.752971 ) (( attr rmsd >= 1.894992 and attr rmsd <= 1.974992 ) and bondedto ( attr rmsd >= 26.69297 and attr rmsd <= 28.29297 )) 2.5 2.5 0.2 peak 1380 ppm1 3.692971 ppm2 1.934992 volume 83400000 weight 1.0 REMARK dnoe: 2.360532 position 1.908353 3.8125 ASSI { 1381 } ( attr rmsd >= 3.7525 and attr rmsd <= 3.8725 ) (( attr rmsd >= 1.868353 and attr rmsd <= 1.948353 ) and bondedto ( attr rmsd >= 26.80671 and attr rmsd <= 28.40671 )) 2.5 2.5 0.2 peak 1381 ppm1 3.8125 ppm2 1.908353 volume 43900000 weight 1.0 REMARK dnoe: 2.182886 position 1.933748 3.58397 ASSI { 1382 } ( attr rmsd >= 3.52397 and attr rmsd <= 3.64397 ) (( attr rmsd >= 1.893748 and attr rmsd <= 1.973748 ) and bondedto ( attr rmsd >= 26.68619 and attr rmsd <= 28.28619 )) 2.5 2.5 0.2 peak 1382 ppm1 3.58397 ppm2 1.933748 volume 70200000 weight 1.0 REMARK dnoe: 2.413786 position 2.003227 3.541779 ASSI { 1383 } ( attr rmsd >= 3.481779 and attr rmsd <= 3.601779 ) (( attr rmsd >= 1.963227 and attr rmsd <= 2.043227 ) and bondedto ( attr rmsd >= 26.69165 and attr rmsd <= 28.29165 )) 2.5 2.5 0.2 peak 1383 ppm1 3.541779 ppm2 2.003227 volume 38400000 weight 1.0 REMARK dnoe: 3.02359 position 2.072495 4.740709 ASSI { 1384 } ( attr rmsd >= 4.680709 and attr rmsd <= 4.800709 ) (( attr rmsd >= 2.032495 and attr rmsd <= 2.112495 ) and bondedto ( attr rmsd >= 26.89771 and attr rmsd <= 28.49771 )) 3.6 3.6 1.4 peak 1384 ppm1 4.740709 ppm2 2.072495 volume 9940000 weight 1.0 REMARK dnoe: 2.883976 position 1.9564 4.758303 ASSI { 1385 } ( attr rmsd >= 4.698303 and attr rmsd <= 4.818303 ) (( attr rmsd >= 1.9164 and attr rmsd <= 1.9964 ) and bondedto ( attr rmsd >= 26.87496 and attr rmsd <= 28.47496 )) 3.0 3.0 0.5999999 peak 1385 ppm1 4.758303 ppm2 1.9564 volume 13200000 weight 1.0 REMARK dnoe: 2.700088 position 1.363755 4.744232 ASSI { 1386 } ( attr rmsd >= 4.684232 and attr rmsd <= 4.804232 ) (( attr rmsd >= 1.323755 and attr rmsd <= 1.403755 ) and bondedto ( attr rmsd >= 26.92046 and attr rmsd <= 28.52046 )) 3.0 3.0 0.5999999 peak 1386 ppm1 4.744232 ppm2 1.363755 volume 19600000 weight 1.0 REMARK dnoe: 2.754202 position 1.296036 4.723136 ASSI { 1387 } ( attr rmsd >= 4.663136 and attr rmsd <= 4.783136 ) (( attr rmsd >= 1.256036 and attr rmsd <= 1.336036 ) and bondedto ( attr rmsd >= 26.89771 and attr rmsd <= 28.49771 )) 3.0 3.0 0.5999999 peak 1387 ppm1 4.723136 ppm2 1.296036 volume 17400000 weight 1.0 REMARK dnoe: 2.695524 position 1.044454 4.744232 ASSI { 1388 } ( attr rmsd >= 4.684232 and attr rmsd <= 4.804232 ) (( attr rmsd >= 1.004454 and attr rmsd <= 1.084454 ) and bondedto ( attr rmsd >= 26.85221 and attr rmsd <= 28.45221 )) 3.0 3.0 0.5999999 peak 1388 ppm1 4.744232 ppm2 1.044454 volume 19800000 weight 1.0 REMARK dnoe: 2.044475 position 1.355338 1.041103 ASSI { 1389 } ( attr rmsd >= 0.981103 and attr rmsd <= 1.101103 ) (( attr rmsd >= 1.315338 and attr rmsd <= 1.395338 ) and bondedto ( attr rmsd >= 26.92046 and attr rmsd <= 28.52046 )) 2.5 2.5 0.2 peak 1389 ppm1 1.041103 ppm2 1.355338 volume 104000000 weight 1.0 REMARK dnoe: 2.183405 position 1.455324 0.7104259 ASSI { 1390 } ( attr rmsd >= 0.6504259 and attr rmsd <= 0.7704259 ) (( attr rmsd >= 1.415324 and attr rmsd <= 1.495324 ) and bondedto ( attr rmsd >= 26.98083 and attr rmsd <= 28.58083 )) 2.5 2.5 0.2 peak 1390 ppm1 0.7104259 ppm2 1.455324 volume 70100000 weight 1.0 REMARK dnoe: 2.104596 position 1.357847 0.6865802 ASSI { 1391 } ( attr rmsd >= 0.6265802 and attr rmsd <= 0.7465802 ) (( attr rmsd >= 1.317847 and attr rmsd <= 1.397847 ) and bondedto ( attr rmsd >= 26.89771 and attr rmsd <= 28.49771 )) 2.5 2.5 0.2 peak 1391 ppm1 0.6865802 ppm2 1.357847 volume 87400000 weight 1.0 REMARK dnoe: 2.209934 position 1.037841 0.6845822 ASSI { 1392 } ( attr rmsd >= 0.6245822 and attr rmsd <= 0.7445822 ) (( attr rmsd >= 0.9978409 and attr rmsd <= 1.077841 ) and bondedto ( attr rmsd >= 26.85987 and attr rmsd <= 28.45987 )) 2.5 2.5 0.2 peak 1392 ppm1 0.6845822 ppm2 1.037841 volume 65200000 weight 1.0 REMARK dnoe: 2.895048 position 1.364787 9.171101 ASSI { 1393 } ( attr rmsd >= 9.1111 and attr rmsd <= 9.231101 ) (( attr rmsd >= 1.324787 and attr rmsd <= 1.404787 ) and bondedto ( attr rmsd >= 26.81218 and attr rmsd <= 28.41218 )) 3.0 3.0 0.5999999 peak 1393 ppm1 9.171101 ppm2 1.364787 volume 12899999 weight 1.0 REMARK dnoe: 3.355589 position 0.9746003 7.967875 ASSI { 1394 } ( attr rmsd >= 7.907875 and attr rmsd <= 8.027875 ) (( attr rmsd >= 0.9346003 and attr rmsd <= 1.0146 ) and bondedto ( attr rmsd >= 26.76121 and attr rmsd <= 28.36121 )) 3.6 3.6 1.4 peak 1394 ppm1 7.967875 ppm2 0.9746003 volume 5320000 weight 1.0 REMARK dnoe: 3.472744 position 1.26717 7.967875 ASSI { 1395 } ( attr rmsd >= 7.907875 and attr rmsd <= 8.027875 ) (( attr rmsd >= 1.22717 and attr rmsd <= 1.30717 ) and bondedto ( attr rmsd >= 26.80671 and attr rmsd <= 28.40671 )) 3.6 3.6 1.4 peak 1395 ppm1 7.967875 ppm2 1.26717 volume 4330000 weight 1.0 REMARK dnoe: 3.118973 position 1.629782 8.263106 ASSI { 1396 } ( attr rmsd >= 8.203106 and attr rmsd <= 8.323107 ) (( attr rmsd >= 1.589782 and attr rmsd <= 1.669782 ) and bondedto ( attr rmsd >= 26.44294 and attr rmsd <= 28.04294 )) 3.6 3.6 1.4 peak 1396 ppm1 8.263106 ppm2 1.629782 volume 8250000 weight 1.0 REMARK dnoe: 3.212484 position 1.629782 8.074943 ASSI { 1397 } ( attr rmsd >= 8.014942 and attr rmsd <= 8.134943 ) (( attr rmsd >= 1.589782 and attr rmsd <= 1.669782 ) and bondedto ( attr rmsd >= 26.44294 and attr rmsd <= 28.04294 )) 3.6 3.6 1.4 peak 1397 ppm1 8.074943 ppm2 1.629782 volume 6910000 weight 1.0 REMARK dnoe: 4.046501 position 2.008315 7.733222 ASSI { 1398 } ( attr rmsd >= 7.673222 and attr rmsd <= 7.793222 ) (( attr rmsd >= 1.968315 and attr rmsd <= 2.048315 ) and bondedto ( attr rmsd >= 26.75028 and attr rmsd <= 28.35028 )) 4.2 4.2 1.8 peak 1398 ppm1 7.733222 ppm2 2.008315 volume 0.173e+07 weight 1.0 REMARK dnoe: 2.849088 position 1.465078 5.389712 ASSI { 1399 } ( attr rmsd >= 5.329712 and attr rmsd <= 5.449712 ) (( attr rmsd >= 1.425078 and attr rmsd <= 1.505078 ) and bondedto ( attr rmsd >= 26.98980 and attr rmsd <= 28.58980 )) 3.0 3.0 0.5999999 peak 1399 ppm1 5.389712 ppm2 1.465078 volume 14200000 weight 1.0 REMARK dnoe: 2.790078 position 1.628821 4.141845 ASSI { 1400 } ( attr rmsd >= 4.081845 and attr rmsd <= 4.201845 ) (( attr rmsd >= 1.588821 and attr rmsd <= 1.668821 ) and bondedto ( attr rmsd >= 26.43244 and attr rmsd <= 28.03244 )) 3.0 3.0 0.5999999 peak 1400 ppm1 4.141845 ppm2 1.628821 volume 16100000 weight 1.0 REMARK dnoe: 2.982062 position 1.279973 3.979804 ASSI { 1401 } ( attr rmsd >= 3.919804 and attr rmsd <= 4.039804 ) (( attr rmsd >= 1.239973 and attr rmsd <= 1.319973 ) and bondedto ( attr rmsd >= 26.67766 and attr rmsd <= 28.27766 )) 3.0 3.0 0.5999999 peak 1401 ppm1 3.979804 ppm2 1.279973 volume 10800000 weight 1.0 REMARK dnoe: 3.000879 position 0.9762418 3.990759 ASSI { 1402 } ( attr rmsd >= 3.930759 and attr rmsd <= 4.050759 ) (( attr rmsd >= 0.9362418 and attr rmsd <= 1.016242 ) and bondedto ( attr rmsd >= 26.63303 and attr rmsd <= 28.23303 )) 3.6 3.6 1.4 peak 1402 ppm1 3.990759 ppm2 0.9762418 volume 10400000 weight 1.0 REMARK dnoe: 2.34649 position 1.623967 3.156149 ASSI { 1403 } ( attr rmsd >= 3.096149 and attr rmsd <= 3.216149 ) (( attr rmsd >= 1.583967 and attr rmsd <= 1.663967 ) and bondedto ( attr rmsd >= 26.43244 and attr rmsd <= 28.03244 )) 2.5 2.5 0.2 peak 1403 ppm1 3.156149 ppm2 1.623967 volume 45500000 weight 1.0 REMARK dnoe: 3.027665 position 2.008503 0.7724452 ASSI { 1404 } ( attr rmsd >= 0.7124452 and attr rmsd <= 0.8324452 ) (( attr rmsd >= 1.968503 and attr rmsd <= 2.048503 ) and bondedto ( attr rmsd >= 26.70587 and attr rmsd <= 28.30587 )) 3.6 3.6 1.4 peak 1404 ppm1 0.7724452 ppm2 2.008503 volume 9860000 weight 1.0 REMARK dnoe: 3.256348 position 2.003743 0.6060214 ASSI { 1405 } ( attr rmsd >= 0.5460214 and attr rmsd <= 0.6660214 ) (( attr rmsd >= 1.963743 and attr rmsd <= 2.043743 ) and bondedto ( attr rmsd >= 26.77762 and attr rmsd <= 28.37762 )) 3.6 3.6 1.4 peak 1405 ppm1 0.6060214 ppm2 2.003743 volume 6370000 weight 1.0 REMARK dnoe: 2.930154 position 1.279973 0.3323145 ASSI { 1406 } ( attr rmsd >= 0.2723145 and attr rmsd <= 0.3923145 ) (( attr rmsd >= 1.239973 and attr rmsd <= 1.319973 ) and bondedto ( attr rmsd >= 26.61072 and attr rmsd <= 28.21072 )) 3.0 3.0 0.5999999 peak 1406 ppm1 0.3323145 ppm2 1.279973 volume 12000000 weight 1.0 REMARK dnoe: 2.112319 position 0.9833462 0.3410792 ASSI { 1407 } ( attr rmsd >= 0.2810792 and attr rmsd <= 0.4010792 ) (( attr rmsd >= 0.9433462 and attr rmsd <= 1.023346 ) and bondedto ( attr rmsd >= 26.14261 and attr rmsd <= 27.74261 )) 2.5 2.5 0.2 peak 1407 ppm1 0.3410792 ppm2 0.9833462 volume 85500000 weight 1.0 REMARK dnoe: 2.102995 position 1.043375 1.350492 ASSI { 1409 } ( attr rmsd >= 1.290492 and attr rmsd <= 1.410492 ) (( attr rmsd >= 1.003375 and attr rmsd <= 1.083375 ) and bondedto ( attr rmsd >= 26.82596 and attr rmsd <= 28.42596 )) 2.5 2.5 0.2 peak 1409 ppm1 1.350492 ppm2 1.043375 volume 87800000 weight 1.0 REMARK dnoe: 1.969836 position 0.9825027 1.2651 ASSI { 1410 } ( attr rmsd >= 1.2051 and attr rmsd <= 1.3251 ) (( attr rmsd >= 0.9425027 and attr rmsd <= 1.022503 ) and bondedto ( attr rmsd >= 26.61816 and attr rmsd <= 28.21816 )) 2.5 2.5 0.2 peak 1410 ppm1 1.2651 ppm2 0.9825027 volume 129999992 weight 1.0 REMARK dnoe: 2.178257 position 0.9809785 0.6695228 ASSI { 1411 } ( attr rmsd >= 0.6095228 and attr rmsd <= 0.7295228 ) (( attr rmsd >= 0.9409785 and attr rmsd <= 1.020978 ) and bondedto ( attr rmsd >= 26.64528 and attr rmsd <= 28.24528 )) 2.5 2.5 0.2 peak 1411 ppm1 0.6695228 ppm2 0.9809785 volume 71100000 weight 1.0 REMARK dnoe: 2.591045 position 0.9762418 1.622008 ASSI { 1412 } ( attr rmsd >= 1.562008 and attr rmsd <= 1.682008 ) (( attr rmsd >= 0.9362418 and attr rmsd <= 1.016242 ) and bondedto ( attr rmsd >= 26.74459 and attr rmsd <= 28.34459 )) 3.0 3.0 0.5999999 peak 1412 ppm1 1.622008 ppm2 0.9762418 volume 25099998 weight 1.0 REMARK dnoe: 2.34307 position 1.360661 1.632964 ASSI { 1413 } ( attr rmsd >= 1.572964 and attr rmsd <= 1.692964 ) (( attr rmsd >= 1.320661 and attr rmsd <= 1.400661 ) and bondedto ( attr rmsd >= 26.92287 and attr rmsd <= 28.52287 )) 2.5 2.5 0.2 peak 1413 ppm1 1.632964 ppm2 1.360661 volume 45900000 weight 1.0 REMARK dnoe: 3.206327 position 4.41824 7.891999 ASSI { 1414 } ( attr rmsd >= 7.831999 and attr rmsd <= 7.951999 ) (( attr rmsd >= 4.37824 and attr rmsd <= 4.45824 ) and bondedto ( attr rmsd >= 54.59175 and attr rmsd <= 56.19175 )) 3.6 3.6 1.4 peak 1414 ppm1 7.891999 ppm2 4.41824 volume 6990000 weight 1.0 REMARK dnoe: 3.108389 position 4.415167 7.709592 ASSI { 1415 } ( attr rmsd >= 7.649592 and attr rmsd <= 7.769592 ) (( attr rmsd >= 4.375167 and attr rmsd <= 4.455167 ) and bondedto ( attr rmsd >= 54.61406 and attr rmsd <= 56.21406 )) 3.6 3.6 1.4 peak 1415 ppm1 7.709592 ppm2 4.415167 volume 8420000 weight 1.0 REMARK dnoe: 3.233896 position 5.147614 8.765041 ASSI { 1416 } ( attr rmsd >= 8.705041 and attr rmsd <= 8.825042 ) (( attr rmsd >= 5.107614 and attr rmsd <= 5.187614 ) and bondedto ( attr rmsd >= 54.54734 and attr rmsd <= 56.14734 )) 3.6 3.6 1.4 peak 1416 ppm1 8.765041 ppm2 5.147614 volume 0.664e+07 weight 1.0 REMARK dnoe: 2.665005 position 5.155914 9.216751 ASSI { 1417 } ( attr rmsd >= 9.156751 and attr rmsd <= 9.276752 ) (( attr rmsd >= 5.115914 and attr rmsd <= 5.195914 ) and bondedto ( attr rmsd >= 54.52503 and attr rmsd <= 56.12503 )) 3.0 3.0 0.5999999 peak 1417 ppm1 9.216751 ppm2 5.155914 volume 21200000 weight 1.0 REMARK dnoe: 3.135011 position 5.147614 6.929933 ASSI { 1418 } ( attr rmsd >= 6.869933 and attr rmsd <= 6.989933 ) (( attr rmsd >= 5.107614 and attr rmsd <= 5.187614 ) and bondedto ( attr rmsd >= 54.43578 and attr rmsd <= 56.03578 )) 3.6 3.6 1.4 peak 1418 ppm1 6.929933 ppm2 5.147614 volume 8000000 weight 1.0 REMARK dnoe: 2.428774 position 5.145198 4.978497 ASSI { 1419 } ( attr rmsd >= 4.918497 and attr rmsd <= 5.038497 ) (( attr rmsd >= 5.105198 and attr rmsd <= 5.185198 ) and bondedto ( attr rmsd >= 54.47034 and attr rmsd <= 56.07034 )) 2.5 2.5 0.2 peak 1419 ppm1 4.978497 ppm2 5.145198 volume 37000000 weight 1.0 REMARK dnoe: 2.245779 position 4.070775 1.444585 ASSI { 1420 } ( attr rmsd >= 1.384585 and attr rmsd <= 1.504585 ) (( attr rmsd >= 4.030775 and attr rmsd <= 4.110775 ) and bondedto ( attr rmsd >= 54.65146 and attr rmsd <= 56.25146 )) 2.5 2.5 0.2 peak 1420 ppm1 1.444585 ppm2 4.070775 volume 59200000 weight 1.0 REMARK dnoe: 2.898805 position 4.416809 1.079493 ASSI { 1421 } ( attr rmsd >= 1.019493 and attr rmsd <= 1.139493 ) (( attr rmsd >= 4.376809 and attr rmsd <= 4.456809 ) and bondedto ( attr rmsd >= 54.53597 and attr rmsd <= 56.13597 )) 3.0 3.0 0.5999999 peak 1421 ppm1 1.079493 ppm2 4.416809 volume 12800001 weight 1.0 REMARK dnoe: 2.509622 position 4.419553 1.525724 ASSI { 1422 } ( attr rmsd >= 1.465724 and attr rmsd <= 1.585724 ) (( attr rmsd >= 4.379553 and attr rmsd <= 4.459553 ) and bondedto ( attr rmsd >= 54.52045 and attr rmsd <= 56.12045 )) 3.0 3.0 0.5999999 peak 1422 ppm1 1.525724 ppm2 4.419553 volume 30400000 weight 1.0 REMARK dnoe: 2.550366 position 4.422319 1.715864 ASSI { 1423 } ( attr rmsd >= 1.655864 and attr rmsd <= 1.775864 ) (( attr rmsd >= 4.382319 and attr rmsd <= 4.462319 ) and bondedto ( attr rmsd >= 54.55150 and attr rmsd <= 56.15150 )) 3.0 3.0 0.5999999 peak 1423 ppm1 1.715864 ppm2 4.422319 volume 27600000 weight 1.0 REMARK dnoe: 2.279051 position 5.150099 2.024845 ASSI { 1424 } ( attr rmsd >= 1.964845 and attr rmsd <= 2.084845 ) (( attr rmsd >= 5.110099 and attr rmsd <= 5.190099 ) and bondedto ( attr rmsd >= 54.43097 and attr rmsd <= 56.03097 )) 2.5 2.5 0.2 peak 1424 ppm1 2.024845 ppm2 5.150099 volume 54200000 weight 1.0 REMARK dnoe: 2.443295 position 5.150099 1.90622 ASSI { 1425 } ( attr rmsd >= 1.84622 and attr rmsd <= 1.96622 ) (( attr rmsd >= 5.110099 and attr rmsd <= 5.190099 ) and bondedto ( attr rmsd >= 54.54166 and attr rmsd <= 56.14166 )) 2.5 2.5 0.2 peak 1425 ppm1 1.90622 ppm2 5.150099 volume 35700000 weight 1.0 REMARK dnoe: 2.608662 position 5.150099 1.643061 ASSI { 1426 } ( attr rmsd >= 1.583061 and attr rmsd <= 1.703061 ) (( attr rmsd >= 5.110099 and attr rmsd <= 5.190099 ) and bondedto ( attr rmsd >= 54.36447 and attr rmsd <= 55.96447 )) 3.0 3.0 0.5999999 peak 1426 ppm1 1.643061 ppm2 5.150099 volume 24100000 weight 1.0 REMARK dnoe: 2.580864 position 5.147356 1.505015 ASSI { 1427 } ( attr rmsd >= 1.445015 and attr rmsd <= 1.565015 ) (( attr rmsd >= 5.107356 and attr rmsd <= 5.187356 ) and bondedto ( attr rmsd >= 54.49747 and attr rmsd <= 56.09747 )) 3.0 3.0 0.5999999 peak 1427 ppm1 1.505015 ppm2 5.147356 volume 25700000 weight 1.0 REMARK dnoe: 3.197244 position 4.558182 8.756556 ASSI { 1428 } ( attr rmsd >= 8.696555 and attr rmsd <= 8.816556 ) (( attr rmsd >= 4.518182 and attr rmsd <= 4.598182 ) and bondedto ( attr rmsd >= 54.37279 and attr rmsd <= 55.97279 )) 3.6 3.6 1.4 peak 1428 ppm1 8.756556 ppm2 4.558182 volume 7110001 weight 1.0 REMARK dnoe: 2.488259 position 5.640553 9.413057 ASSI { 1429 } ( attr rmsd >= 9.353057 and attr rmsd <= 9.473058 ) (( attr rmsd >= 5.600553 and attr rmsd <= 5.680553 ) and bondedto ( attr rmsd >= 53.85721 and attr rmsd <= 55.45721 )) 2.5 2.5 0.2 peak 1429 ppm1 9.413057 ppm2 5.640553 volume 32000000 weight 1.0 REMARK dnoe: 3.299145 position 5.638349 9.097889 ASSI { 1430 } ( attr rmsd >= 9.037889 and attr rmsd <= 9.157889 ) (( attr rmsd >= 5.598349 and attr rmsd <= 5.678349 ) and bondedto ( attr rmsd >= 53.78852 and attr rmsd <= 55.38852 )) 3.6 3.6 1.4 peak 1430 ppm1 9.097889 ppm2 5.638349 volume 5890000 weight 1.0 REMARK dnoe: 2.895048 position 5.175916 9.44137 ASSI { 1431 } ( attr rmsd >= 9.38137 and attr rmsd <= 9.50137 ) (( attr rmsd >= 5.135916 and attr rmsd <= 5.215916 ) and bondedto ( attr rmsd >= 53.80756 and attr rmsd <= 55.40756 )) 3.0 3.0 0.5999999 peak 1431 ppm1 9.44137 ppm2 5.175916 volume 12899999 weight 1.0 REMARK dnoe: 2.449046 position 5.172164 9.257654 ASSI { 1432 } ( attr rmsd >= 9.197654 and attr rmsd <= 9.317655 ) (( attr rmsd >= 5.132164 and attr rmsd <= 5.212164 ) and bondedto ( attr rmsd >= 53.72202 and attr rmsd <= 55.32202 )) 2.5 2.5 0.2 peak 1432 ppm1 9.257654 ppm2 5.172164 volume 35200000 weight 1.0 REMARK dnoe: 2.570956 position 4.98305 9.214474 ASSI { 1433 } ( attr rmsd >= 9.154473 and attr rmsd <= 9.274474 ) (( attr rmsd >= 4.94305 and attr rmsd <= 5.02305 ) and bondedto ( attr rmsd >= 53.41184 and attr rmsd <= 55.01184 )) 3.0 3.0 0.5999999 peak 1433 ppm1 9.214474 ppm2 4.98305 volume 26300002 weight 1.0 REMARK dnoe: 2.72867 position 5.636168 7.821795 ASSI { 1434 } ( attr rmsd >= 7.761795 and attr rmsd <= 7.881795 ) (( attr rmsd >= 5.596168 and attr rmsd <= 5.676168 ) and bondedto ( attr rmsd >= 53.78852 and attr rmsd <= 55.38852 )) 3.0 3.0 0.5999999 peak 1434 ppm1 7.821795 ppm2 5.636168 volume 18400000 weight 1.0 REMARK dnoe: 2.873195 position 5.636145 6.12385 ASSI { 1435 } ( attr rmsd >= 6.06385 and attr rmsd <= 6.18385 ) (( attr rmsd >= 5.596145 and attr rmsd <= 5.676145 ) and bondedto ( attr rmsd >= 53.84627 and attr rmsd <= 55.44627 )) 3.0 3.0 0.5999999 peak 1435 ppm1 6.12385 ppm2 5.636145 volume 13500001 weight 1.0 REMARK dnoe: 2.784343 position 5.185249 5.984666 ASSI { 1436 } ( attr rmsd >= 5.924666 and attr rmsd <= 6.044666 ) (( attr rmsd >= 5.145249 and attr rmsd <= 5.225249 ) and bondedto ( attr rmsd >= 53.74412 and attr rmsd <= 55.34412 )) 3.0 3.0 0.5999999 peak 1436 ppm1 5.984666 ppm2 5.185249 volume 16300000 weight 1.0 REMARK dnoe: 2.714116 position 4.987435 3.965432 ASSI { 1437 } ( attr rmsd >= 3.905432 and attr rmsd <= 4.025432 ) (( attr rmsd >= 4.947435 and attr rmsd <= 5.027435 ) and bondedto ( attr rmsd >= 53.61112 and attr rmsd <= 55.21112 )) 3.0 3.0 0.5999999 peak 1437 ppm1 3.965432 ppm2 4.987435 volume 19000000 weight 1.0 REMARK dnoe: 2.580864 position 4.987435 3.429941 ASSI { 1438 } ( attr rmsd >= 3.369941 and attr rmsd <= 3.489941 ) (( attr rmsd >= 4.947435 and attr rmsd <= 5.027435 ) and bondedto ( attr rmsd >= 53.63343 and attr rmsd <= 55.23343 )) 3.0 3.0 0.5999999 peak 1438 ppm1 3.429941 ppm2 4.987435 volume 25700000 weight 1.0 REMARK dnoe: 2.280456 position 4.369372 2.885815 ASSI { 1439 } ( attr rmsd >= 2.825815 and attr rmsd <= 2.945815 ) (( attr rmsd >= 4.329372 and attr rmsd <= 4.409372 ) and bondedto ( attr rmsd >= 53.74412 and attr rmsd <= 55.34412 )) 2.5 2.5 0.2 peak 1439 ppm1 2.885815 ppm2 4.369372 volume 54000004 weight 1.0 REMARK dnoe: 2.500118 position 5.638091 1.947337 ASSI { 1440 } ( attr rmsd >= 1.887337 and attr rmsd <= 2.007337 ) (( attr rmsd >= 5.598091 and attr rmsd <= 5.678091 ) and bondedto ( attr rmsd >= 54.05429 and attr rmsd <= 55.65429 )) 3.0 3.0 0.5999999 peak 1440 ppm1 1.947337 ppm2 5.638091 volume 31099998 weight 1.0 REMARK dnoe: 2.464454 position 5.640788 1.766133 ASSI { 1441 } ( attr rmsd >= 1.706133 and attr rmsd <= 1.826133 ) (( attr rmsd >= 5.600788 and attr rmsd <= 5.680788 ) and bondedto ( attr rmsd >= 53.92130 and attr rmsd <= 55.52130 )) 2.5 2.5 0.2 peak 1441 ppm1 1.766133 ppm2 5.640788 volume 33900000 weight 1.0 REMARK dnoe: 2.859246 position 5.638091 1.440418 ASSI { 1442 } ( attr rmsd >= 1.380418 and attr rmsd <= 1.500418 ) (( attr rmsd >= 5.598091 and attr rmsd <= 5.678091 ) and bondedto ( attr rmsd >= 53.78852 and attr rmsd <= 55.38852 )) 3.0 3.0 0.5999999 peak 1442 ppm1 1.440418 ppm2 5.638091 volume 13900000 weight 1.0 REMARK dnoe: 2.365952 position 4.251355 1.60435 ASSI { 1443 } ( attr rmsd >= 1.54435 and attr rmsd <= 1.66435 ) (( attr rmsd >= 4.211355 and attr rmsd <= 4.291355 ) and bondedto ( attr rmsd >= 53.89921 and attr rmsd <= 55.49921 )) 2.5 2.5 0.2 peak 1443 ppm1 1.60435 ppm2 4.251355 volume 43300000 weight 1.0 REMARK dnoe: 2.561309 position 4.235081 1.032725 ASSI { 1444 } ( attr rmsd >= 0.972725 and attr rmsd <= 1.092725 ) (( attr rmsd >= 4.195081 and attr rmsd <= 4.275081 ) and bondedto ( attr rmsd >= 53.67762 and attr rmsd <= 55.27762 )) 3.0 3.0 0.5999999 peak 1444 ppm1 1.032725 ppm2 4.235081 volume 26900000 weight 1.0 REMARK dnoe: 2.711742 position 4.251355 -0.1946692 ASSI { 1445 } ( attr rmsd >= -0.2546692 and attr rmsd <= -0.1346692 ) (( attr rmsd >= 4.211355 and attr rmsd <= 4.291355 ) and bondedto ( attr rmsd >= 53.72202 and attr rmsd <= 55.32202 )) 3.0 3.0 0.5999999 peak 1445 ppm1 -0.1946692 ppm2 4.251355 volume 19100000 weight 1.0 REMARK dnoe: 3.267558 position 1.022951 6.567998 ASSI { 1446 } ( attr rmsd >= 6.507998 and attr rmsd <= 6.627998 ) (( attr rmsd >= 0.982951 and attr rmsd <= 1.062951 ) and bondedto ( attr rmsd >= 26.42894 and attr rmsd <= 28.02894 )) 3.6 3.6 1.4 peak 1446 ppm1 6.567998 ppm2 1.022951 volume 6240000 weight 1.0 REMARK dnoe: 3.224256 position 1.017347 6.744175 ASSI { 1447 } ( attr rmsd >= 6.684175 and attr rmsd <= 6.804175 ) (( attr rmsd >= 0.977347 and attr rmsd <= 1.057347 ) and bondedto ( attr rmsd >= 26.57550 and attr rmsd <= 28.17550 )) 3.6 3.6 1.4 peak 1447 ppm1 6.744175 ppm2 1.017347 volume 6760000 weight 1.0 REMARK dnoe: 2.951012 position 0.5515609 6.764282 ASSI { 1448 } ( attr rmsd >= 6.704282 and attr rmsd <= 6.824282 ) (( attr rmsd >= 0.5115609 and attr rmsd <= 0.5915609 ) and bondedto ( attr rmsd >= 26.36245 and attr rmsd <= 27.96245 )) 3.0 3.0 0.5999999 peak 1448 ppm1 6.764282 ppm2 0.5515609 volume 11500000 weight 1.0 REMARK dnoe: 2.401438 position 1.937664 4.508334 ASSI { 1449 } ( attr rmsd >= 4.448334 and attr rmsd <= 4.568334 ) (( attr rmsd >= 1.897664 and attr rmsd <= 1.977664 ) and bondedto ( attr rmsd >= 26.76121 and attr rmsd <= 28.36121 )) 2.5 2.5 0.2 peak 1449 ppm1 4.508334 ppm2 1.937664 volume 39600000 weight 1.0 REMARK dnoe: 3.015554 position 1.561663 4.33364 ASSI { 1450 } ( attr rmsd >= 4.27364 and attr rmsd <= 4.39364 ) (( attr rmsd >= 1.521663 and attr rmsd <= 1.601663 ) and bondedto ( attr rmsd >= 26.34035 and attr rmsd <= 27.94035 )) 3.6 3.6 1.4 peak 1450 ppm1 4.33364 ppm2 1.561663 volume 10100000 weight 1.0 REMARK dnoe: 2.575877 position 1.003302 3.719438 ASSI { 1452 } ( attr rmsd >= 3.659438 and attr rmsd <= 3.779438 ) (( attr rmsd >= 0.963302 and attr rmsd <= 1.043302 ) and bondedto ( attr rmsd >= 26.55188 and attr rmsd <= 28.15188 )) 3.0 3.0 0.5999999 peak 1452 ppm1 3.719438 ppm2 1.003302 volume 26000000 weight 1.0 REMARK dnoe: 2.378003 position 1.28009 1.62218 ASSI { 1453 } ( attr rmsd >= 1.56218 and attr rmsd <= 1.68218 ) (( attr rmsd >= 1.24009 and attr rmsd <= 1.32009 ) and bondedto ( attr rmsd >= 26.80562 and attr rmsd <= 28.40562 )) 2.5 2.5 0.2 peak 1453 ppm1 1.62218 ppm2 1.28009 volume 42000000 weight 1.0 REMARK dnoe: 3.198745 position 1.02131 8.073911 ASSI { 1454 } ( attr rmsd >= 8.01391 and attr rmsd <= 8.133911 ) (( attr rmsd >= 0.98131 and attr rmsd <= 1.06131 ) and bondedto ( attr rmsd >= 26.38279 and attr rmsd <= 27.98279 )) 3.6 3.6 1.4 peak 1454 ppm1 8.073911 ppm2 1.02131 volume 7090000 weight 1.0 REMARK dnoe: 3.297282 position 1.612641 3.669727 ASSI { 1455 } ( attr rmsd >= 3.609727 and attr rmsd <= 3.729727 ) (( attr rmsd >= 1.572641 and attr rmsd <= 1.652641 ) and bondedto ( attr rmsd >= 26.42894 and attr rmsd <= 28.02894 )) 3.6 3.6 1.4 peak 1455 ppm1 3.669727 ppm2 1.612641 volume 5910000 weight 1.0 REMARK dnoe: 2.914185 position 0.5494037 3.746763 ASSI { 1456 } ( attr rmsd >= 3.686763 and attr rmsd <= 3.806763 ) (( attr rmsd >= 0.5094037 and attr rmsd <= 0.5894037 ) and bondedto ( attr rmsd >= 26.20735 and attr rmsd <= 27.80735 )) 3.0 3.0 0.5999999 peak 1456 ppm1 3.746763 ppm2 0.5494037 volume 12400000 weight 1.0 REMARK dnoe: 3.048635 position 0.4574609 3.736108 ASSI { 1457 } ( attr rmsd >= 3.676108 and attr rmsd <= 3.796108 ) (( attr rmsd >= 0.4174609 and attr rmsd <= 0.4974609 ) and bondedto ( attr rmsd >= 26.22945 and attr rmsd <= 27.82945 )) 3.6 3.6 1.4 peak 1457 ppm1 3.736108 ppm2 0.4574609 volume 9460000 weight 1.0 REMARK dnoe: 2.91812 position 0.5513496 5.414073 ASSI { 1458 } ( attr rmsd >= 5.354073 and attr rmsd <= 5.474073 ) (( attr rmsd >= 0.5113496 and attr rmsd <= 0.5913496 ) and bondedto ( attr rmsd >= 26.25176 and attr rmsd <= 27.85176 )) 3.0 3.0 0.5999999 peak 1458 ppm1 5.414073 ppm2 0.5513496 volume 12300000 weight 1.0 REMARK dnoe: 2.544257 position 1.557607 3.097438 ASSI { 1459 } ( attr rmsd >= 3.037438 and attr rmsd <= 3.157438 ) (( attr rmsd >= 1.517607 and attr rmsd <= 1.597607 ) and bondedto ( attr rmsd >= 26.38869 and attr rmsd <= 27.98869 )) 3.0 3.0 0.5999999 peak 1459 ppm1 3.097438 ppm2 1.557607 volume 28000000 weight 1.0 REMARK dnoe: 2.442157 position 1.790172 1.929163 ASSI { 1460 } ( attr rmsd >= 1.869163 and attr rmsd <= 1.989163 ) (( attr rmsd >= 1.750172 and attr rmsd <= 1.830172 ) and bondedto ( attr rmsd >= 26.71703 and attr rmsd <= 28.31703 )) 2.5 2.5 0.2 peak 1460 ppm1 1.929163 ppm2 1.790172 volume 35800000 weight 1.0 REMARK dnoe: 1.988092 position 1.278472 0.967097 ASSI { 1461 } ( attr rmsd >= 0.907097 and attr rmsd <= 1.027097 ) (( attr rmsd >= 1.238472 and attr rmsd <= 1.318472 ) and bondedto ( attr rmsd >= 26.71703 and attr rmsd <= 28.31703 )) 2.5 2.5 0.2 peak 1461 ppm1 0.967097 ppm2 1.278472 volume 123000000 weight 1.0 REMARK dnoe: 2.291188 position 1.11602 0.6392117 ASSI { 1463 } ( attr rmsd >= 0.5792117 and attr rmsd <= 0.6992117 ) (( attr rmsd >= 1.07602 and attr rmsd <= 1.15602 ) and bondedto ( attr rmsd >= 26.16317 and attr rmsd <= 27.76317 )) 2.5 2.5 0.2 peak 1463 ppm1 0.6392117 ppm2 1.11602 volume 52499996 weight 1.0 REMARK dnoe: 2.476783 position 1.113299 0.7772789 ASSI { 1464 } ( attr rmsd >= 0.7172789 and attr rmsd <= 0.8372789 ) (( attr rmsd >= 1.073299 and attr rmsd <= 1.153299 ) and bondedto ( attr rmsd >= 26.14086 and attr rmsd <= 27.74086 )) 2.5 2.5 0.2 peak 1464 ppm1 0.7772789 ppm2 1.113299 volume 32900000 weight 1.0 REMARK dnoe: 2.168209 position 1.02124 0.447546 ASSI { 1465 } ( attr rmsd >= 0.387546 and attr rmsd <= 0.507546 ) (( attr rmsd >= 0.98124 and attr rmsd <= 1.06124 ) and bondedto ( attr rmsd >= 26.34845 and attr rmsd <= 27.94845 )) 2.5 2.5 0.2 peak 1465 ppm1 0.447546 ppm2 1.02124 volume 73100000 weight 1.0 REMARK dnoe: 2.682145 position 1.02124 -0.0251517 ASSI { 1466 } ( attr rmsd >= -0.0851517 and attr rmsd <= 0.0348483 ) (( attr rmsd >= 0.98124 and attr rmsd <= 1.06124 ) and bondedto ( attr rmsd >= 26.35304 and attr rmsd <= 27.95304 )) 3.0 3.0 0.5999999 peak 1466 ppm1 -0.0251517 ppm2 1.02124 volume 20400000 weight 1.0 REMARK dnoe: 2.409621 position 1.02124 0.1699295 ASSI { 1467 } ( attr rmsd >= 0.1099295 and attr rmsd <= 0.2299295 ) (( attr rmsd >= 0.98124 and attr rmsd <= 1.06124 ) and bondedto ( attr rmsd >= 26.33248 and attr rmsd <= 27.93248 )) 2.5 2.5 0.2 peak 1467 ppm1 0.1699295 ppm2 1.02124 volume 38800000 weight 1.0 REMARK dnoe: 2.748961 position 0.5465426 -0.0466337 ASSI { 1468 } ( attr rmsd >= -0.1066337 and attr rmsd <= 0.0133663 ) (( attr rmsd >= 0.5065426 and attr rmsd <= 0.5865426 ) and bondedto ( attr rmsd >= 26.33160 and attr rmsd <= 27.93160 )) 3.0 3.0 0.5999999 peak 1468 ppm1 -0.0466337 ppm2 0.5465426 volume 17600000 weight 1.0 REMARK dnoe: 2.580864 position 0.5470586 0.253088 ASSI { 1469 } ( attr rmsd >= 0.193088 and attr rmsd <= 0.313088 ) (( attr rmsd >= 0.5070586 and attr rmsd <= 0.5870586 ) and bondedto ( attr rmsd >= 26.30754 and attr rmsd <= 27.90754 )) 3.0 3.0 0.5999999 peak 1469 ppm1 0.253088 ppm2 0.5470586 volume 25700000 weight 1.0 REMARK dnoe: 2.294111 position 0.5468006 0.9412537 ASSI { 1470 } ( attr rmsd >= 0.8812537 and attr rmsd <= 1.001254 ) (( attr rmsd >= 0.5068006 and attr rmsd <= 0.5868006 ) and bondedto ( attr rmsd >= 26.31213 and attr rmsd <= 27.91213 )) 2.5 2.5 0.2 peak 1470 ppm1 0.9412537 ppm2 0.5468006 volume 52100004 weight 1.0 REMARK dnoe: 2.702391 position 0.5528507 1.208688 ASSI { 1473 } ( attr rmsd >= 1.739925 and attr rmsd <= 1.859925 ) (( attr rmsd >= 0.5065894 and attr rmsd <= 0.5865894 ) and bondedto ( attr rmsd >= 26.31585 and attr rmsd <= 27.91585 )) 3.0 3.0 0.5999999 peak 1473 ppm1 1.799925 ppm2 0.5465894 volume 28200000 weight 1.0 REMARK dnoe: 2.731149 position 0.4580941 -0.0226598 ASSI { 1474 } ( attr rmsd >= -0.0826598 and attr rmsd <= 0.0373402 ) (( attr rmsd >= 0.4180941 and attr rmsd <= 0.4980941 ) and bondedto ( attr rmsd >= 26.34801 and attr rmsd <= 27.94801 )) 3.0 3.0 0.5999999 peak 1474 ppm1 -0.0226598 ppm2 0.4580941 volume 18300000 weight 1.0 REMARK dnoe: 2.288292 position 0.4553976 1.027828 ASSI { 1475 } ( attr rmsd >= 0.967828 and attr rmsd <= 1.087828 ) (( attr rmsd >= 0.4153976 and attr rmsd <= 0.4953976 ) and bondedto ( attr rmsd >= 26.33773 and attr rmsd <= 27.93773 )) 2.5 2.5 0.2 peak 1475 ppm1 1.027828 ppm2 0.4553976 volume 52900000 weight 1.0 REMARK dnoe: 2.365952 position 1.113299 1.41799 ASSI { 1476 } ( attr rmsd >= 1.35799 and attr rmsd <= 1.47799 ) (( attr rmsd >= 1.073299 and attr rmsd <= 1.153299 ) and bondedto ( attr rmsd >= 26.18526 and attr rmsd <= 27.78526 )) 2.5 2.5 0.2 peak 1476 ppm1 1.41799 ppm2 1.113299 volume 43300000 weight 1.0 REMARK dnoe: 2.942544 position 0.5474339 1.510686 ASSI { 1477 } ( attr rmsd >= 1.450686 and attr rmsd <= 1.570686 ) (( attr rmsd >= 0.5074339 and attr rmsd <= 0.5874339 ) and bondedto ( attr rmsd >= 26.29595 and attr rmsd <= 27.89595 )) 3.0 3.0 0.5999999 peak 1477 ppm1 1.510686 ppm2 0.5474339 volume 11700000 weight 1.0 REMARK dnoe: 2.535282 position 0.4580941 0.1711326 ASSI { 1478 } ( attr rmsd >= 0.1111326 and attr rmsd <= 0.2311326 ) (( attr rmsd >= 0.4180941 and attr rmsd <= 0.4980941 ) and bondedto ( attr rmsd >= 26.34035 and attr rmsd <= 27.94035 )) 3.0 3.0 0.5999999 peak 1478 ppm1 0.1711326 ppm2 0.4580941 volume 28600002 weight 1.0 REMARK dnoe: 2.59277 position 0.4580941 1.180653 ASSI { 1479 } ( attr rmsd >= 1.120653 and attr rmsd <= 1.240653 ) (( attr rmsd >= 0.4180941 and attr rmsd <= 0.4980941 ) and bondedto ( attr rmsd >= 26.18526 and attr rmsd <= 27.78526 )) 3.0 3.0 0.5999999 peak 1479 ppm1 1.180653 ppm2 0.4580941 volume 25000000 weight 1.0 REMARK dnoe: 2.522224 position 0.5462379 1.085744 ASSI { 1480 } ( attr rmsd >= 1.025744 and attr rmsd <= 1.145744 ) (( attr rmsd >= 0.5062379 and attr rmsd <= 0.5862379 ) and bondedto ( attr rmsd >= 26.25176 and attr rmsd <= 27.85176 )) 3.0 3.0 0.5999999 peak 1480 ppm1 1.085744 ppm2 0.5462379 volume 29499998 weight 1.0 REMARK dnoe: 3.028177 position 0.9780939 9.019865 ASSI { 1481 } ( attr rmsd >= 8.959865 and attr rmsd <= 9.079865 ) (( attr rmsd >= 0.9380939 and attr rmsd <= 1.018094 ) and bondedto ( attr rmsd >= 26.10564 and attr rmsd <= 27.70564 )) 3.6 3.6 1.4 peak 1481 ppm1 9.019865 ppm2 0.9780939 volume 9850000 weight 1.0 REMARK dnoe: 3.489048 position 0.5514903 9.34296 ASSI { 1482 } ( attr rmsd >= 9.28296 and attr rmsd <= 9.402961 ) (( attr rmsd >= 0.5114903 and attr rmsd <= 0.5914903 ) and bondedto ( attr rmsd >= 26.15026 and attr rmsd <= 27.75026 )) 3.6 3.6 1.4 peak 1482 ppm1 9.34296 ppm2 0.5514903 volume 4210000 weight 1.0 REMARK dnoe: 3.454375 position 0.5514669 9.106976 ASSI { 1483 } ( attr rmsd >= 9.046975 and attr rmsd <= 9.166976 ) (( attr rmsd >= 0.5114669 and attr rmsd <= 0.5914669 ) and bondedto ( attr rmsd >= 26.17280 and attr rmsd <= 27.77280 )) 3.6 3.6 1.4 peak 1483 ppm1 9.106976 ppm2 0.5514669 volume 4470000 weight 1.0 REMARK dnoe: 3.353491 position 0.356936 9.019865 ASSI { 1484 } ( attr rmsd >= 8.959865 and attr rmsd <= 9.079865 ) (( attr rmsd >= 0.316936 and attr rmsd <= 0.396936 ) and bondedto ( attr rmsd >= 26.16317 and attr rmsd <= 27.76317 )) 3.6 3.6 1.4 peak 1484 ppm1 9.019865 ppm2 0.356936 volume 5340000 weight 1.0 REMARK dnoe: 3.082692 position 0.5482783 6.569373 ASSI { 1485 } ( attr rmsd >= 6.509373 and attr rmsd <= 6.629373 ) (( attr rmsd >= 0.5082783 and attr rmsd <= 0.5882783 ) and bondedto ( attr rmsd >= 26.20342 and attr rmsd <= 27.80342 )) 3.6 3.6 1.4 peak 1485 ppm1 6.569373 ppm2 0.5482783 volume 8850000 weight 1.0 REMARK dnoe: 3.702119 position 0.5514903 7.175304 ASSI { 1486 } ( attr rmsd >= 7.115304 and attr rmsd <= 7.235304 ) (( attr rmsd >= 0.5114903 and attr rmsd <= 0.5914903 ) and bondedto ( attr rmsd >= 26.20735 and attr rmsd <= 27.80735 )) 4.2 4.2 1.8 peak 1486 ppm1 7.175304 ppm2 0.5514903 volume 0.295e+07 weight 1.0 REMARK dnoe: 3.254647 position 0.9780939 4.271835 ASSI { 1487 } ( attr rmsd >= 4.211835 and attr rmsd <= 4.331835 ) (( attr rmsd >= 0.9380939 and attr rmsd <= 1.018094 ) and bondedto ( attr rmsd >= 26.08158 and attr rmsd <= 27.68158 )) 3.6 3.6 1.4 peak 1487 ppm1 4.271835 ppm2 0.9780939 volume 6390000 weight 1.0 REMARK dnoe: 2.968476 position 1.115222 4.060212 ASSI { 1488 } ( attr rmsd >= 4.000212 and attr rmsd <= 4.120212 ) (( attr rmsd >= 1.075222 and attr rmsd <= 1.155222 ) and bondedto ( attr rmsd >= 26.20735 and attr rmsd <= 27.80735 )) 3.0 3.0 0.5999999 peak 1488 ppm1 4.060212 ppm2 1.115222 volume 11100000 weight 1.0 REMARK dnoe: 3.613779 position 0.3442736 4.252157 ASSI { 1489 } ( attr rmsd >= 4.192157 and attr rmsd <= 4.312157 ) (( attr rmsd >= 0.3042736 and attr rmsd <= 0.3842736 ) and bondedto ( attr rmsd >= 26.08005 and attr rmsd <= 27.68005 )) 4.2 4.2 1.8 peak 1489 ppm1 4.252157 ppm2 0.3442736 volume 3410000 weight 1.0 REMARK dnoe: 2.365043 position 0.3625398 0.9684501 ASSI { 1490 } ( attr rmsd >= 0.9084501 and attr rmsd <= 1.02845 ) (( attr rmsd >= 0.3225398 and attr rmsd <= 0.4025398 ) and bondedto ( attr rmsd >= 25.96368 and attr rmsd <= 27.56368 )) 2.5 2.5 0.2 peak 1490 ppm1 0.9684501 ppm2 0.3625398 volume 43400000 weight 1.0 REMARK dnoe: 2.459641 position 0.3655887 0.5906615 ASSI { 1491 } ( attr rmsd >= 0.5306615 and attr rmsd <= 0.6506615 ) (( attr rmsd >= 0.3255887 and attr rmsd <= 0.4055887 ) and bondedto ( attr rmsd >= 25.98577 and attr rmsd <= 27.58577 )) 2.5 2.5 0.2 peak 1491 ppm1 0.5906615 ppm2 0.3655887 volume 34300000 weight 1.0 REMARK dnoe: 2.716504 position 0.9759598 1.677991 ASSI { 1492 } ( attr rmsd >= 1.617991 and attr rmsd <= 1.737991 ) (( attr rmsd >= 0.9359598 and attr rmsd <= 1.01596 ) and bondedto ( attr rmsd >= 25.98008 and attr rmsd <= 27.58008 )) 3.0 3.0 0.5999999 peak 1492 ppm1 1.677991 ppm2 0.9759598 volume 18900000 weight 1.0 REMARK dnoe: 2.754202 position 0.9738967 1.524908 ASSI { 1493 } ( attr rmsd >= 1.464908 and attr rmsd <= 1.584908 ) (( attr rmsd >= 0.9338967 and attr rmsd <= 1.013897 ) and bondedto ( attr rmsd >= 25.98008 and attr rmsd <= 27.58008 )) 3.0 3.0 0.5999999 peak 1493 ppm1 1.524908 ppm2 0.9738967 volume 17400000 weight 1.0 REMARK dnoe: 2.190759 position 0.9759598 0.6021328 ASSI { 1494 } ( attr rmsd >= 0.5421328 and attr rmsd <= 0.6621328 ) (( attr rmsd >= 0.9359598 and attr rmsd <= 1.01596 ) and bondedto ( attr rmsd >= 26.06867 and attr rmsd <= 27.66867 )) 2.5 2.5 0.2 peak 1494 ppm1 0.6021328 ppm2 0.9759598 volume 68700000 weight 1.0 REMARK dnoe: 2.462039 position 0.6880326 1.253242 ASSI { 1495 } ( attr rmsd >= 1.193242 and attr rmsd <= 1.313242 ) (( attr rmsd >= 0.6480326 and attr rmsd <= 0.7280326 ) and bondedto ( attr rmsd >= 25.58197 and attr rmsd <= 27.18197 )) 2.5 2.5 0.2 peak 1495 ppm1 1.253242 ppm2 0.6880326 volume 34100000 weight 1.0 REMARK dnoe: 2.413786 position 0.6859689 1.453758 ASSI { 1496 } ( attr rmsd >= 1.393758 and attr rmsd <= 1.513758 ) (( attr rmsd >= 0.6459689 and attr rmsd <= 0.7259689 ) and bondedto ( attr rmsd >= 25.51569 and attr rmsd <= 27.11569 )) 2.5 2.5 0.2 peak 1496 ppm1 1.453758 ppm2 0.6859689 volume 38400000 weight 1.0 REMARK dnoe: 2.746366 position 4.369067 8.738962 ASSI { 1497 } ( attr rmsd >= 8.678962 and attr rmsd <= 8.798963 ) (( attr rmsd >= 4.329067 and attr rmsd <= 4.409067 ) and bondedto ( attr rmsd >= 53.69402 and attr rmsd <= 55.29402 )) 3.0 3.0 0.5999999 peak 1497 ppm1 8.738962 ppm2 4.369067 volume 17700000 weight 1.0 REMARK dnoe: 2.716504 position 4.235926 8.653548 ASSI { 1498 } ( attr rmsd >= 8.593548 and attr rmsd <= 8.713549 ) (( attr rmsd >= 4.195926 and attr rmsd <= 4.275926 ) and bondedto ( attr rmsd >= 53.68549 and attr rmsd <= 55.28549 )) 3.0 3.0 0.5999999 peak 1498 ppm1 8.653548 ppm2 4.235926 volume 18900000 weight 1.0 REMARK dnoe: 2.733645 position 4.97897 1.257109 ASSI { 1499 } ( attr rmsd >= 1.197109 and attr rmsd <= 1.317109 ) (( attr rmsd >= 4.93897 and attr rmsd <= 5.01897 ) and bondedto ( attr rmsd >= 53.58379 and attr rmsd <= 55.18379 )) 3.0 3.0 0.5999999 peak 1499 ppm1 1.257109 ppm2 4.97897 volume 18200000 weight 1.0 REMARK dnoe: 2.580864 position 4.9838 1.440267 ASSI { 1500 } ( attr rmsd >= 1.380267 and attr rmsd <= 1.500267 ) (( attr rmsd >= 4.9438 and attr rmsd <= 5.0238 ) and bondedto ( attr rmsd >= 53.65006 and attr rmsd <= 55.25006 )) 3.0 3.0 0.5999999 peak 1500 ppm1 1.440267 ppm2 4.9838 volume 25700000 weight 1.0 REMARK dnoe: 2.359637 position 4.98502 1.573608 ASSI { 1501 } ( attr rmsd >= 1.513608 and attr rmsd <= 1.633608 ) (( attr rmsd >= 4.94502 and attr rmsd <= 5.02502 ) and bondedto ( attr rmsd >= 53.71634 and attr rmsd <= 55.31634 )) 2.5 2.5 0.2 peak 1501 ppm1 1.573608 ppm2 4.98502 volume 44000000 weight 1.0 REMARK dnoe: 2.248956 position 5.025047 1.795822 ASSI { 1502 } ( attr rmsd >= 1.735822 and attr rmsd <= 1.855822 ) (( attr rmsd >= 4.985047 and attr rmsd <= 5.065047 ) and bondedto ( attr rmsd >= 53.53937 and attr rmsd <= 55.13937 )) 2.5 2.5 0.2 peak 1502 ppm1 1.795822 ppm2 5.025047 volume 58700000 weight 1.0 REMARK dnoe: 2.591045 position 5.010485 2.15782 ASSI { 1503 } ( attr rmsd >= 2.09782 and attr rmsd <= 2.21782 ) (( attr rmsd >= 4.970485 and attr rmsd <= 5.050485 ) and bondedto ( attr rmsd >= 53.87122 and attr rmsd <= 55.47122 )) 3.0 3.0 0.5999999 peak 1503 ppm1 2.15782 ppm2 5.010485 volume 25099998 weight 1.0 REMARK dnoe: 2.459641 position 5.180301 2.148175 ASSI { 1504 } ( attr rmsd >= 2.088175 and attr rmsd <= 2.208175 ) (( attr rmsd >= 5.140301 and attr rmsd <= 5.220301 ) and bondedto ( attr rmsd >= 53.77649 and attr rmsd <= 55.37649 )) 2.5 2.5 0.2 peak 1504 ppm1 2.148175 ppm2 5.180301 volume 34300000 weight 1.0 REMARK dnoe: 3.308575 position 4.251237 0.4049892 ASSI { 1505 } ( attr rmsd >= 0.3449892 and attr rmsd <= 0.4649892 ) (( attr rmsd >= 4.211237 and attr rmsd <= 4.291237 ) and bondedto ( attr rmsd >= 53.67215 and attr rmsd <= 55.27215 )) 3.6 3.6 1.4 peak 1505 ppm1 0.4049892 ppm2 4.251237 volume 5790000 weight 1.0 REMARK dnoe: 2.390497 position 4.982698 1.887895 ASSI { 1506 } ( attr rmsd >= 1.827895 and attr rmsd <= 1.947895 ) (( attr rmsd >= 4.942698 and attr rmsd <= 5.022698 ) and bondedto ( attr rmsd >= 53.46303 and attr rmsd <= 55.06303 )) 2.5 2.5 0.2 peak 1506 ppm1 1.887895 ppm2 4.982698 volume 40700000 weight 1.0 REMARK dnoe: 2.914185 position 0.6728377 1.761621 ASSI { 1507 } ( attr rmsd >= 1.701621 and attr rmsd <= 1.821621 ) (( attr rmsd >= 0.6328377 and attr rmsd <= 0.7128377 ) and bondedto ( attr rmsd >= 25.53778 and attr rmsd <= 27.13778 )) 3.0 3.0 0.5999999 peak 1507 ppm1 1.761621 ppm2 0.6728377 volume 12400000 weight 1.0 REMARK dnoe: 2.627153 position 0.686954 2.039625 ASSI { 1508 } ( attr rmsd >= 1.979625 and attr rmsd <= 2.099625 ) (( attr rmsd >= 0.646954 and attr rmsd <= 0.726954 ) and bondedto ( attr rmsd >= 25.47150 and attr rmsd <= 27.07150 )) 3.0 3.0 0.5999999 peak 1508 ppm1 2.039625 ppm2 0.686954 volume 23100000 weight 1.0 REMARK dnoe: 3.2572 position 0.6854763 6.680179 ASSI { 1509 } ( attr rmsd >= 6.620179 and attr rmsd <= 6.740179 ) (( attr rmsd >= 0.6454763 and attr rmsd <= 0.7254763 ) and bondedto ( attr rmsd >= 25.50847 and attr rmsd <= 27.10847 )) 3.6 3.6 1.4 peak 1509 ppm1 6.680179 ppm2 0.6854763 volume 6360000 weight 1.0 REMARK dnoe: 2.991367 position 0.6854763 6.850899 ASSI { 1510 } ( attr rmsd >= 6.790899 and attr rmsd <= 6.910899 ) (( attr rmsd >= 0.6454763 and attr rmsd <= 0.7254763 ) and bondedto ( attr rmsd >= 25.51438 and attr rmsd <= 27.11438 )) 3.0 3.0 0.5999999 peak 1510 ppm1 6.850899 ppm2 0.6854763 volume 10600000 weight 1.0 REMARK dnoe: 3.475424 position 0.6735411 9.216343 ASSI { 1511 } ( attr rmsd >= 9.156343 and attr rmsd <= 9.276343 ) (( attr rmsd >= 0.6335411 and attr rmsd <= 0.7135412 ) and bondedto ( attr rmsd >= 25.48988 and attr rmsd <= 27.08988 )) 3.6 3.6 1.4 peak 1511 ppm1 9.216343 ppm2 0.6735411 volume 4310000 weight 1.0 REMARK dnoe: 2.906424 position 0.41401 6.748364 ASSI { 1512 } ( attr rmsd >= 6.688364 and attr rmsd <= 6.808364 ) (( attr rmsd >= 0.37401 and attr rmsd <= 0.45401 ) and bondedto ( attr rmsd >= 25.29454 and attr rmsd <= 26.89454 )) 3.0 3.0 0.5999999 peak 1512 ppm1 6.748364 ppm2 0.41401 volume 12600000 weight 1.0 REMARK dnoe: 3.101672 position 0.4050531 6.879728 ASSI { 1513 } ( attr rmsd >= 6.819728 and attr rmsd <= 6.939728 ) (( attr rmsd >= 0.3650531 and attr rmsd <= 0.4450531 ) and bondedto ( attr rmsd >= 25.31663 and attr rmsd <= 26.91663 )) 3.6 3.6 1.4 peak 1513 ppm1 6.879728 ppm2 0.4050531 volume 8530000 weight 1.0 REMARK dnoe: 3.06617 position 0.6854763 5.39199 ASSI { 1514 } ( attr rmsd >= 5.33199 and attr rmsd <= 5.45199 ) (( attr rmsd >= 0.6454763 and attr rmsd <= 0.7254763 ) and bondedto ( attr rmsd >= 25.46254 and attr rmsd <= 27.06254 )) 3.6 3.6 1.4 peak 1514 ppm1 5.39199 ppm2 0.6854763 volume 9140000 weight 1.0 REMARK dnoe: 3.601561 position 0.6884546 4.081223 ASSI { 1515 } ( attr rmsd >= 4.021223 and attr rmsd <= 4.141223 ) (( attr rmsd >= 0.6484546 and attr rmsd <= 0.7284546 ) and bondedto ( attr rmsd >= 25.44088 and attr rmsd <= 27.04088 )) 4.2 4.2 1.8 peak 1515 ppm1 4.081223 ppm2 0.6884546 volume 3480000 weight 1.0 REMARK dnoe: 3.203279 position 0.6914325 3.737697 ASSI { 1518 } ( attr rmsd >= 4.19886 and attr rmsd <= 4.31886 ) (( attr rmsd >= 0.3710327 and attr rmsd <= 0.4510327 ) and bondedto ( attr rmsd >= 25.33873 and attr rmsd <= 26.93873 )) 3.6 3.6 1.4 peak 1518 ppm1 4.25886 ppm2 0.4110327 volume 5410000 weight 1.0 REMARK dnoe: 2.47804 position 1.092547 1.586325 ASSI { 1519 } ( attr rmsd >= 1.526325 and attr rmsd <= 1.646325 ) (( attr rmsd >= 1.052547 and attr rmsd <= 1.132547 ) and bondedto ( attr rmsd >= 25.49359 and attr rmsd <= 27.09359 )) 2.5 2.5 0.2 peak 1519 ppm1 1.586325 ppm2 1.092547 volume 32800000 weight 1.0 REMARK dnoe: 2.327284 position 1.112057 0.408319 ASSI { 1520 } ( attr rmsd >= 0.348319 and attr rmsd <= 0.468319 ) (( attr rmsd >= 1.072057 and attr rmsd <= 1.152057 ) and bondedto ( attr rmsd >= 25.42141 and attr rmsd <= 27.02141 )) 2.5 2.5 0.2 peak 1520 ppm1 0.408319 ppm2 1.112057 volume 47800000 weight 1.0 REMARK dnoe: 2.835928 position 1.115035 -0.1925426 ASSI { 1521 } ( attr rmsd >= -0.2525426 and attr rmsd <= -0.1325426 ) (( attr rmsd >= 1.075035 and attr rmsd <= 1.155035 ) and bondedto ( attr rmsd >= 25.47150 and attr rmsd <= 27.07150 )) 3.0 3.0 0.5999999 peak 1521 ppm1 -0.1925426 ppm2 1.115035 volume 14600000 weight 1.0 REMARK dnoe: 2.792977 position 1.115035 0.1520348 ASSI { 1522 } ( attr rmsd >= 0.0920348 and attr rmsd <= 0.2120348 ) (( attr rmsd >= 1.075035 and attr rmsd <= 1.155035 ) and bondedto ( attr rmsd >= 25.49359 and attr rmsd <= 27.09359 )) 3.0 3.0 0.5999999 peak 1522 ppm1 0.1520348 ppm2 1.115035 volume 16000000 weight 1.0 REMARK dnoe: 2.562899 position 0.41401 -0.1946902 ASSI { 1523 } ( attr rmsd >= -0.2546902 and attr rmsd <= -0.1346902 ) (( attr rmsd >= 0.37401 and attr rmsd <= 0.45401 ) and bondedto ( attr rmsd >= 25.33873 and attr rmsd <= 26.93873 )) 3.0 3.0 0.5999999 peak 1523 ppm1 -0.1946902 ppm2 0.41401 volume 26800000 weight 1.0 REMARK dnoe: 2.4718 position 0.41401 0.1606493 ASSI { 1524 } ( attr rmsd >= 0.1006493 and attr rmsd <= 0.2206493 ) (( attr rmsd >= 0.37401 and attr rmsd <= 0.45401 ) and bondedto ( attr rmsd >= 25.25035 and attr rmsd <= 26.85035 )) 2.5 2.5 0.2 peak 1524 ppm1 0.1606493 ppm2 0.41401 volume 33300000 weight 1.0 REMARK dnoe: 2.748961 position 0.4110327 -0.041801 ASSI { 1525 } ( attr rmsd >= -0.101801 and attr rmsd <= 0.018199 ) (( attr rmsd >= 0.3710327 and attr rmsd <= 0.4510327 ) and bondedto ( attr rmsd >= 25.27244 and attr rmsd <= 26.87244 )) 3.0 3.0 0.5999999 peak 1525 ppm1 -0.041801 ppm2 0.4110327 volume 17600000 weight 1.0 REMARK dnoe: 2.138539 position 0.4110327 1.114681 ASSI { 1526 } ( attr rmsd >= 1.054681 and attr rmsd <= 1.174681 ) (( attr rmsd >= 0.3710327 and attr rmsd <= 0.4510327 ) and bondedto ( attr rmsd >= 25.33873 and attr rmsd <= 26.93873 )) 2.5 2.5 0.2 peak 1526 ppm1 1.114681 ppm2 0.4110327 volume 79400000 weight 1.0 REMARK dnoe: 2.569331 position 0.41401 1.590622 ASSI { 1527 } ( attr rmsd >= 1.530622 and attr rmsd <= 1.650622 ) (( attr rmsd >= 0.37401 and attr rmsd <= 0.45401 ) and bondedto ( attr rmsd >= 25.33873 and attr rmsd <= 26.93873 )) 3.0 3.0 0.5999999 peak 1527 ppm1 1.590622 ppm2 0.41401 volume 26400000 weight 1.0 REMARK dnoe: 2.820057 position 5.02983 8.335975 ASSI { 1528 } ( attr rmsd >= 8.275974 and attr rmsd <= 8.395975 ) (( attr rmsd >= 4.98983 and attr rmsd <= 5.06983 ) and bondedto ( attr rmsd >= 53.38472 and attr rmsd <= 54.98472 )) 3.0 3.0 0.5999999 peak 1528 ppm1 8.335975 ppm2 5.02983 volume 15099999 weight 1.0 REMARK dnoe: 2.859246 position 6.127772 9.360103 ASSI { 1529 } ( attr rmsd >= 9.300102 and attr rmsd <= 9.420103 ) (( attr rmsd >= 6.087772 and attr rmsd <= 6.167772 ) and bondedto ( attr rmsd >= 53.07498 and attr rmsd <= 54.67498 )) 3.0 3.0 0.5999999 peak 1529 ppm1 9.360103 ppm2 6.127772 volume 13900000 weight 1.0 REMARK dnoe: 2.756849 position 6.129788 9.090586 ASSI { 1530 } ( attr rmsd >= 9.030585 and attr rmsd <= 9.150586 ) (( attr rmsd >= 6.089788 and attr rmsd <= 6.169788 ) and bondedto ( attr rmsd >= 53.03079 and attr rmsd <= 54.63079 )) 3.0 3.0 0.5999999 peak 1530 ppm1 9.090586 ppm2 6.129788 volume 17300000 weight 1.0 REMARK dnoe: 2.726206 position 6.121957 5.623956 ASSI { 1531 } ( attr rmsd >= 5.563956 and attr rmsd <= 5.683956 ) (( attr rmsd >= 6.081957 and attr rmsd <= 6.161957 ) and bondedto ( attr rmsd >= 53.03079 and attr rmsd <= 54.63079 )) 3.0 3.0 0.5999999 peak 1531 ppm1 5.623956 ppm2 6.121957 volume 18500000 weight 1.0 REMARK dnoe: 2.526525 position 4.53077 3.709019 ASSI { 1532 } ( attr rmsd >= 3.649019 and attr rmsd <= 3.769019 ) (( attr rmsd >= 4.49077 and attr rmsd <= 4.57077 ) and bondedto ( attr rmsd >= 52.58827 and attr rmsd <= 54.18827 )) 3.0 3.0 0.5999999 peak 1532 ppm1 3.709019 ppm2 4.53077 volume 29200000 weight 1.0 REMARK dnoe: 2.596243 position 4.52873 3.590436 ASSI { 1533 } ( attr rmsd >= 3.530436 and attr rmsd <= 3.650436 ) (( attr rmsd >= 4.48873 and attr rmsd <= 4.56873 ) and bondedto ( attr rmsd >= 52.61037 and attr rmsd <= 54.21037 )) 3.0 3.0 0.5999999 peak 1533 ppm1 3.590436 ppm2 4.52873 volume 24800000 weight 1.0 REMARK dnoe: 2.869663 position 4.534756 2.708607 ASSI { 1534 } ( attr rmsd >= 2.648607 and attr rmsd <= 2.768607 ) (( attr rmsd >= 4.494756 and attr rmsd <= 4.574756 ) and bondedto ( attr rmsd >= 52.87592 and attr rmsd <= 54.47592 )) 3.0 3.0 0.5999999 peak 1534 ppm1 2.708607 ppm2 4.534756 volume 13600001 weight 1.0 REMARK dnoe: 2.7872 position 6.127772 1.75696 ASSI { 1535 } ( attr rmsd >= 1.69696 and attr rmsd <= 1.81696 ) (( attr rmsd >= 6.087772 and attr rmsd <= 6.167772 ) and bondedto ( attr rmsd >= 53.07498 and attr rmsd <= 54.67498 )) 3.0 3.0 0.5999999 peak 1535 ppm1 1.75696 ppm2 6.127772 volume 16200000 weight 1.0 REMARK dnoe: 2.754202 position 6.129788 1.416293 ASSI { 1536 } ( attr rmsd >= 1.356293 and attr rmsd <= 1.476293 ) (( attr rmsd >= 6.089788 and attr rmsd <= 6.169788 ) and bondedto ( attr rmsd >= 53.09708 and attr rmsd <= 54.69708 )) 3.0 3.0 0.5999999 peak 1536 ppm1 1.416293 ppm2 6.129788 volume 17400000 weight 1.0 REMARK dnoe: 2.829504 position 5.005373 0.7283201 ASSI { 1537 } ( attr rmsd >= 0.6683201 and attr rmsd <= 0.7883201 ) (( attr rmsd >= 4.965373 and attr rmsd <= 5.045373 ) and bondedto ( attr rmsd >= 53.38078 and attr rmsd <= 54.98078 )) 3.0 3.0 0.5999999 peak 1537 ppm1 0.7283201 ppm2 5.005373 volume 14800000 weight 1.0 REMARK dnoe: 3.233085 position 6.128452 7.172533 ASSI { 1538 } ( attr rmsd >= 7.112533 and attr rmsd <= 7.232533 ) (( attr rmsd >= 6.088452 and attr rmsd <= 6.168452 ) and bondedto ( attr rmsd >= 53.03670 and attr rmsd <= 54.63670 )) 3.6 3.6 1.4 peak 1538 ppm1 7.172533 ppm2 6.128452 volume 6650000 weight 1.0 REMARK dnoe: 2.942544 position 6.119705 1.29539 ASSI { 1539 } ( attr rmsd >= 1.23539 and attr rmsd <= 1.35539 ) (( attr rmsd >= 6.079705 and attr rmsd <= 6.159705 ) and bondedto ( attr rmsd >= 53.04720 and attr rmsd <= 54.64720 )) 3.0 3.0 0.5999999 peak 1539 ppm1 1.29539 ppm2 6.119705 volume 11700000 weight 1.0 REMARK dnoe: 4.807746 position 0.4107509 7.730967 ASSI { 1540 } ( attr rmsd >= 7.670967 and attr rmsd <= 7.790967 ) (( attr rmsd >= 0.3707509 and attr rmsd <= 0.4507509 ) and bondedto ( attr rmsd >= 25.14930 and attr rmsd <= 26.74930 )) 4.2 4.2 1.8 peak 1540 ppm1 7.730967 ppm2 0.4107509 volume 615000 weight 1.0 REMARK dnoe: 3.442917 position 0.4148312 6.572251 ASSI { 1541 } ( attr rmsd >= 6.512251 and attr rmsd <= 6.632251 ) (( attr rmsd >= 0.3748312 and attr rmsd <= 0.4548312 ) and bondedto ( attr rmsd >= 25.24204 and attr rmsd <= 26.84204 )) 3.6 3.6 1.4 peak 1541 ppm1 6.572251 ppm2 0.4148312 volume 4560000 weight 1.0 REMARK dnoe: 3.875961 position 0.4148312 6.465527 ASSI { 1542 } ( attr rmsd >= 6.405527 and attr rmsd <= 6.525527 ) (( attr rmsd >= 0.3748312 and attr rmsd <= 0.4548312 ) and bondedto ( attr rmsd >= 25.23963 and attr rmsd <= 26.83963 )) 4.2 4.2 1.8 peak 1542 ppm1 6.465527 ppm2 0.4148312 volume 2240000 weight 1.0 REMARK dnoe: 2.667106 position 1.097401 4.11235 ASSI { 1543 } ( attr rmsd >= 4.05235 and attr rmsd <= 4.17235 ) (( attr rmsd >= 1.057401 and attr rmsd <= 1.137401 ) and bondedto ( attr rmsd >= 24.96270 and attr rmsd <= 26.56270 )) 3.0 3.0 0.5999999 peak 1543 ppm1 4.11235 ppm2 1.097401 volume 21100000 weight 1.0 REMARK dnoe: 2.756849 position 1.091633 2.953635 ASSI { 1544 } ( attr rmsd >= 2.893635 and attr rmsd <= 3.013635 ) (( attr rmsd >= 1.051633 and attr rmsd <= 1.131633 ) and bondedto ( attr rmsd >= 24.87433 and attr rmsd <= 26.47433 )) 3.0 3.0 0.5999999 peak 1544 ppm1 2.953635 ppm2 1.091633 volume 17300000 weight 1.0 REMARK dnoe: 2.556579 position 0.6737757 0.9216828 ASSI { 1545 } ( attr rmsd >= 0.8616828 and attr rmsd <= 0.9816828 ) (( attr rmsd >= 0.6337757 and attr rmsd <= 0.7137757 ) and bondedto ( attr rmsd >= 25.55987 and attr rmsd <= 27.15987 )) 3.0 3.0 0.5999999 peak 1545 ppm1 0.9216828 ppm2 0.6737757 volume 27200002 weight 1.0 REMARK dnoe: 2.778689 position 0.4113841 0.6609302 ASSI { 1546 } ( attr rmsd >= 0.6009302 and attr rmsd <= 0.7209302 ) (( attr rmsd >= 0.3713841 and attr rmsd <= 0.4513841 ) and bondedto ( attr rmsd >= 25.26151 and attr rmsd <= 26.86151 )) 3.0 3.0 0.5999999 peak 1546 ppm1 0.6609302 ppm2 0.4113841 volume 16500001 weight 1.0 REMARK dnoe: 2.991367 position 0.4098134 1.370342 ASSI { 1547 } ( attr rmsd >= 1.310342 and attr rmsd <= 1.430342 ) (( attr rmsd >= 0.3698134 and attr rmsd <= 0.4498134 ) and bondedto ( attr rmsd >= 25.23832 and attr rmsd <= 26.83832 )) 3.0 3.0 0.5999999 peak 1547 ppm1 1.370342 ppm2 0.4098134 volume 10600000 weight 1.0 REMARK dnoe: 2.723758 position 5.381585 9.875271 ASSI { 1549 } ( attr rmsd >= 9.81527 and attr rmsd <= 9.935271 ) (( attr rmsd >= 5.341585 and attr rmsd <= 5.421585 ) and bondedto ( attr rmsd >= 52.40890 and attr rmsd <= 54.00890 )) 3.0 3.0 0.5999999 peak 1549 ppm1 9.875271 ppm2 5.381585 volume 18600000 weight 1.0 REMARK dnoe: 3.212484 position 1.104225 7.781966 ASSI { 1550 } ( attr rmsd >= 7.721966 and attr rmsd <= 7.841966 ) (( attr rmsd >= 1.064225 and attr rmsd <= 1.144225 ) and bondedto ( attr rmsd >= 24.99945 and attr rmsd <= 26.59945 )) 3.6 3.6 1.4 peak 1550 ppm1 7.781966 ppm2 1.104225 volume 6910000 weight 1.0 REMARK dnoe: 3.355589 position 1.106335 8.413289 ASSI { 1551 } ( attr rmsd >= 8.353289 and attr rmsd <= 8.473289 ) (( attr rmsd >= 1.066335 and attr rmsd <= 1.146335 ) and bondedto ( attr rmsd >= 24.86908 and attr rmsd <= 26.46908 )) 3.6 3.6 1.4 peak 1551 ppm1 8.413289 ppm2 1.106335 volume 5320000 weight 1.0 REMARK dnoe: 2.509622 position 1.092454 -0.057375 ASSI { 1552 } ( attr rmsd >= -0.117375 and attr rmsd <= 0.002625 ) (( attr rmsd >= 1.052454 and attr rmsd <= 1.132454 ) and bondedto ( attr rmsd >= 24.97845 and attr rmsd <= 26.57845 )) 3.0 3.0 0.5999999 peak 1552 ppm1 -0.057375 ppm2 1.092454 volume 30400000 weight 1.0 REMARK dnoe: 2.634812 position 1.090155 0.6054626 ASSI { 1553 } ( attr rmsd >= 0.5454626 and attr rmsd <= 0.6654626 ) (( attr rmsd >= 1.050155 and attr rmsd <= 1.130155 ) and bondedto ( attr rmsd >= 25.04408 and attr rmsd <= 26.64408 )) 3.0 3.0 0.5999999 peak 1553 ppm1 0.6054626 ppm2 1.090155 volume 22700000 weight 1.0 REMARK dnoe: 2.203781 position 1.090155 1.487829 ASSI { 1554 } ( attr rmsd >= 1.427829 and attr rmsd <= 1.547829 ) (( attr rmsd >= 1.050155 and attr rmsd <= 1.130155 ) and bondedto ( attr rmsd >= 24.93471 and attr rmsd <= 26.53471 )) 2.5 2.5 0.2 peak 1554 ppm1 1.487829 ppm2 1.090155 volume 66300000 weight 1.0 REMARK dnoe: 2.43989 position 5.430452 9.319566 ASSI { 1555 } ( attr rmsd >= 9.259565 and attr rmsd <= 9.379566 ) (( attr rmsd >= 5.390452 and attr rmsd <= 5.470452 ) and bondedto ( attr rmsd >= 52.12454 and attr rmsd <= 53.72454 )) 2.5 2.5 0.2 peak 1555 ppm1 9.319566 ppm2 5.430452 volume 36000000 weight 1.0 REMARK dnoe: 2.964042 position 4.529434 1.995779 ASSI { 1556 } ( attr rmsd >= 1.935779 and attr rmsd <= 2.055779 ) (( attr rmsd >= 4.489434 and attr rmsd <= 4.569434 ) and bondedto ( attr rmsd >= 52.60577 and attr rmsd <= 54.20577 )) 3.0 3.0 0.5999999 peak 1556 ppm1 1.995779 ppm2 4.529434 volume 11200000 weight 1.0 REMARK dnoe: 3.060615 position 4.521367 1.80811 ASSI { 1557 } ( attr rmsd >= 1.74811 and attr rmsd <= 1.86811 ) (( attr rmsd >= 4.481367 and attr rmsd <= 4.561367 ) and bondedto ( attr rmsd >= 52.54015 and attr rmsd <= 54.14015 )) 3.6 3.6 1.4 peak 1557 ppm1 1.80811 ppm2 4.521367 volume 9240000 weight 1.0 REMARK dnoe: 3.710552 position 4.523383 2.318831 ASSI { 1558 } ( attr rmsd >= 2.258831 and attr rmsd <= 2.378831 ) (( attr rmsd >= 4.483383 and attr rmsd <= 4.563383 ) and bondedto ( attr rmsd >= 52.59177 and attr rmsd <= 54.19177 )) 4.2 4.2 1.8 peak 1558 ppm1 2.318831 ppm2 4.523383 volume 2910000 weight 1.0 REMARK dnoe: 2.839178 position 5.413054 0.5264077 ASSI { 1559 } ( attr rmsd >= 0.4664077 and attr rmsd <= 0.5864077 ) (( attr rmsd >= 5.373054 and attr rmsd <= 5.453054 ) and bondedto ( attr rmsd >= 52.19016 and attr rmsd <= 53.79016 )) 3.0 3.0 0.5999999 peak 1559 ppm1 0.5264077 ppm2 5.413054 volume 14500000 weight 1.0 REMARK dnoe: 2.395427 position 5.384821 0.7489436 ASSI { 1560 } ( attr rmsd >= 0.6889436 and attr rmsd <= 0.8089436 ) (( attr rmsd >= 5.344821 and attr rmsd <= 5.424821 ) and bondedto ( attr rmsd >= 52.37281 and attr rmsd <= 53.97281 )) 2.5 2.5 0.2 peak 1560 ppm1 0.7489436 ppm2 5.384821 volume 40200000 weight 1.0 REMARK dnoe: 2.443295 position 5.429163 0.9422848 ASSI { 1561 } ( attr rmsd >= 0.8822848 and attr rmsd <= 1.002285 ) (( attr rmsd >= 5.389163 and attr rmsd <= 5.469163 ) and bondedto ( attr rmsd >= 52.14641 and attr rmsd <= 53.74641 )) 2.5 2.5 0.2 peak 1561 ppm1 0.9422848 ppm2 5.429163 volume 35700000 weight 1.0 REMARK dnoe: 2.686553 position 5.43118 1.08946 ASSI { 1562 } ( attr rmsd >= 1.02946 and attr rmsd <= 1.14946 ) (( attr rmsd >= 5.39118 and attr rmsd <= 5.47118 ) and bondedto ( attr rmsd >= 52.21204 and attr rmsd <= 53.81204 )) 3.0 3.0 0.5999999 peak 1562 ppm1 1.08946 ppm2 5.43118 volume 20200000 weight 1.0 REMARK dnoe: 2.642631 position 5.382804 1.264349 ASSI { 1563 } ( attr rmsd >= 1.204349 and attr rmsd <= 1.324349 ) (( attr rmsd >= 5.342804 and attr rmsd <= 5.422804 ) and bondedto ( attr rmsd >= 52.39294 and attr rmsd <= 53.99294 )) 3.0 3.0 0.5999999 peak 1563 ppm1 1.264349 ppm2 5.382804 volume 22300000 weight 1.0 REMARK dnoe: 2.646602 position 5.384821 1.437389 ASSI { 1564 } ( attr rmsd >= 1.377389 and attr rmsd <= 1.497389 ) (( attr rmsd >= 5.344821 and attr rmsd <= 5.424821 ) and bondedto ( attr rmsd >= 52.36997 and attr rmsd <= 53.96997 )) 3.0 3.0 0.5999999 peak 1564 ppm1 1.437389 ppm2 5.384821 volume 22100000 weight 1.0 REMARK dnoe: 3.088536 position 0.7784743 6.719148 ASSI { 1565 } ( attr rmsd >= 6.659148 and attr rmsd <= 6.779148 ) (( attr rmsd >= 0.7384742 and attr rmsd <= 0.8184743 ) and bondedto ( attr rmsd >= 24.58428 and attr rmsd <= 26.18428 )) 3.6 3.6 1.4 peak 1565 ppm1 6.719148 ppm2 0.7784743 volume 8750000 weight 1.0 REMARK dnoe: 3.434186 position 0.7737379 4.0783 ASSI { 1568 } ( attr rmsd >= 4.0183 and attr rmsd <= 4.1383 ) (( attr rmsd >= 0.7337379 and attr rmsd <= 0.8137379 ) and bondedto ( attr rmsd >= 24.56284 and attr rmsd <= 26.16284 )) 3.6 3.6 1.4 peak 1568 ppm1 4.0783 ppm2 0.7737379 volume 4630000 weight 1.0 REMARK dnoe: 3.005715 position 0.7804444 3.788525 ASSI { 1569 } ( attr rmsd >= 3.728525 and attr rmsd <= 3.848525 ) (( attr rmsd >= 0.7404444 and attr rmsd <= 0.8204444 ) and bondedto ( attr rmsd >= 24.54097 and attr rmsd <= 26.14097 )) 3.6 3.6 1.4 peak 1569 ppm1 3.788525 ppm2 0.7804444 volume 10300000 weight 1.0 REMARK dnoe: 3.328016 position 0.7714865 3.52195 ASSI { 1570 } ( attr rmsd >= 3.46195 and attr rmsd <= 3.58195 ) (( attr rmsd >= 0.7314865 and attr rmsd <= 0.8114865 ) and bondedto ( attr rmsd >= 24.57050 and attr rmsd <= 26.17050 )) 3.6 3.6 1.4 peak 1570 ppm1 3.52195 ppm2 0.7714865 volume 5590000 weight 1.0 REMARK dnoe: 2.845758 position 1.288977 3.806742 ASSI { 1573 } ( attr rmsd >= 3.746742 and attr rmsd <= 3.866742 ) (( attr rmsd >= 1.248977 and attr rmsd <= 1.328977 ) and bondedto ( attr rmsd >= 24.34410 and attr rmsd <= 25.94410 )) 3.0 3.0 0.5999999 peak 1573 ppm1 3.806742 ppm2 1.288977 volume 14300001 weight 1.0 REMARK dnoe: 2.866161 position 1.198113 3.821178 ASSI { 1574 } ( attr rmsd >= 3.761178 and attr rmsd <= 3.881178 ) (( attr rmsd >= 1.158113 and attr rmsd <= 1.238113 ) and bondedto ( attr rmsd >= 24.32222 and attr rmsd <= 25.92222 )) 3.0 3.0 0.5999999 peak 1574 ppm1 3.821178 ppm2 1.198113 volume 13699999 weight 1.0 REMARK dnoe: 2.615949 position 1.288977 2.855396 ASSI { 1575 } ( attr rmsd >= 2.795396 and attr rmsd <= 2.915396 ) (( attr rmsd >= 1.248977 and attr rmsd <= 1.328977 ) and bondedto ( attr rmsd >= 24.36597 and attr rmsd <= 25.96597 )) 3.0 3.0 0.5999999 peak 1575 ppm1 2.855396 ppm2 1.288977 volume 23700000 weight 1.0 REMARK dnoe: 2.519385 position 1.195769 2.853333 ASSI { 1576 } ( attr rmsd >= 2.793333 and attr rmsd <= 2.913333 ) (( attr rmsd >= 1.155769 and attr rmsd <= 1.235769 ) and bondedto ( attr rmsd >= 24.34410 and attr rmsd <= 25.94410 )) 3.0 3.0 0.5999999 peak 1576 ppm1 2.853333 ppm2 1.195769 volume 29700000 weight 1.0 REMARK dnoe: 2.883976 position 0.769259 2.007186 ASSI { 1577 } ( attr rmsd >= 1.947186 and attr rmsd <= 2.067186 ) (( attr rmsd >= 0.729259 and attr rmsd <= 0.809259 ) and bondedto ( attr rmsd >= 24.62846 and attr rmsd <= 26.22846 )) 3.0 3.0 0.5999999 peak 1577 ppm1 2.007186 ppm2 0.769259 volume 13200000 weight 1.0 REMARK dnoe: 3.010607 position 0.769259 1.800505 ASSI { 1578 } ( attr rmsd >= 1.740505 and attr rmsd <= 1.860505 ) (( attr rmsd >= 0.729259 and attr rmsd <= 0.809259 ) and bondedto ( attr rmsd >= 24.69409 and attr rmsd <= 26.29409 )) 3.6 3.6 1.4 peak 1578 ppm1 1.800505 ppm2 0.769259 volume 10200000 weight 1.0 REMARK dnoe: 2.34649 position 0.7804444 1.437668 ASSI { 1579 } ( attr rmsd >= 1.377668 and attr rmsd <= 1.497668 ) (( attr rmsd >= 0.7404444 and attr rmsd <= 0.8204444 ) and bondedto ( attr rmsd >= 24.58231 and attr rmsd <= 26.18231 )) 2.5 2.5 0.2 peak 1579 ppm1 1.437668 ppm2 0.7804444 volume 45500000 weight 1.0 REMARK dnoe: 2.402451 position 0.7775836 1.091888 ASSI { 1580 } ( attr rmsd >= 1.031888 and attr rmsd <= 1.151888 ) (( attr rmsd >= 0.7375836 and attr rmsd <= 0.8175836 ) and bondedto ( attr rmsd >= 24.59368 and attr rmsd <= 26.19368 )) 2.5 2.5 0.2 peak 1580 ppm1 1.091888 ppm2 0.7775836 volume 39500000 weight 1.0 REMARK dnoe: 3.235522 position 0.7804444 0.2572556 ASSI { 1581 } ( attr rmsd >= 0.1972556 and attr rmsd <= 0.3172556 ) (( attr rmsd >= 0.7404444 and attr rmsd <= 0.8204444 ) and bondedto ( attr rmsd >= 24.56722 and attr rmsd <= 26.16722 )) 3.6 3.6 1.4 peak 1581 ppm1 0.2572556 ppm2 0.7804444 volume 6620000 weight 1.0 REMARK dnoe: 2.163304 position 1.417125 1.730709 ASSI { 1582 } ( attr rmsd >= 1.670709 and attr rmsd <= 1.790709 ) (( attr rmsd >= 1.377125 and attr rmsd <= 1.457125 ) and bondedto ( attr rmsd >= 24.32222 and attr rmsd <= 25.92222 )) 2.5 2.5 0.2 peak 1582 ppm1 1.730709 ppm2 1.417125 volume 74100000 weight 1.0 REMARK dnoe: 2.489558 position 1.300632 1.736895 ASSI { 1583 } ( attr rmsd >= 1.676895 and attr rmsd <= 1.796895 ) (( attr rmsd >= 1.260632 and attr rmsd <= 1.340632 ) and bondedto ( attr rmsd >= 24.32222 and attr rmsd <= 25.92222 )) 2.5 2.5 0.2 peak 1583 ppm1 1.736895 ppm2 1.300632 volume 31900000 weight 1.0 REMARK dnoe: 2.218524 position 1.312262 1.588302 ASSI { 1584 } ( attr rmsd >= 1.528302 and attr rmsd <= 1.648302 ) (( attr rmsd >= 1.272262 and attr rmsd <= 1.352262 ) and bondedto ( attr rmsd >= 24.30035 and attr rmsd <= 25.90035 )) 2.5 2.5 0.2 peak 1584 ppm1 1.588302 ppm2 1.312262 volume 63700004 weight 1.0 REMARK dnoe: 1.910879 position 1.421791 1.606884 ASSI { 1585 } ( attr rmsd >= 1.546884 and attr rmsd <= 1.666884 ) (( attr rmsd >= 1.381791 and attr rmsd <= 1.461791 ) and bondedto ( attr rmsd >= 24.25660 and attr rmsd <= 25.85660 )) 2.5 2.5 0.2 peak 1585 ppm1 1.606884 ppm2 1.421791 volume 156000000 weight 1.0 REMARK dnoe: 2.109859 position 1.528952 1.649956 ASSI { 1586 } ( attr rmsd >= 1.589956 and attr rmsd <= 1.709956 ) (( attr rmsd >= 1.488952 and attr rmsd <= 1.568952 ) and bondedto ( attr rmsd >= 23.99411 and attr rmsd <= 25.59411 )) 2.5 2.5 0.2 peak 1586 ppm1 1.649956 ppm2 1.528952 volume 86100000 weight 1.0 REMARK dnoe: 3.484922 position 1.283725 8.970928 ASSI { 1587 } ( attr rmsd >= 8.910928 and attr rmsd <= 9.030929 ) (( attr rmsd >= 1.243725 and attr rmsd <= 1.323725 ) and bondedto ( attr rmsd >= 24.23473 and attr rmsd <= 25.83473 )) 3.6 3.6 1.4 peak 1587 ppm1 8.970928 ppm2 1.283725 volume 4240000 weight 1.0 REMARK dnoe: 3.681607 position 1.185897 8.974646 ASSI { 1588 } ( attr rmsd >= 8.914645 and attr rmsd <= 9.034646 ) (( attr rmsd >= 1.145897 and attr rmsd <= 1.225897 ) and bondedto ( attr rmsd >= 24.30494 and attr rmsd <= 25.90494 )) 4.2 4.2 1.8 peak 1588 ppm1 8.974646 ppm2 1.185897 volume 3050000 weight 1.0 REMARK dnoe: 4.078558 position 0.7745585 4.315208 ASSI { 1589 } ( attr rmsd >= 4.255208 and attr rmsd <= 4.375208 ) (( attr rmsd >= 0.7345585 and attr rmsd <= 0.8145585 ) and bondedto ( attr rmsd >= 24.49722 and attr rmsd <= 26.09722 )) 4.2 4.2 1.8 peak 1589 ppm1 4.315208 ppm2 0.7745585 volume 0.165e+07 weight 1.0 REMARK dnoe: 3.320143 position 1.399633 4.23843 ASSI { 1590 } ( attr rmsd >= 4.17843 and attr rmsd <= 4.29843 ) (( attr rmsd >= 1.359633 and attr rmsd <= 1.439633 ) and bondedto ( attr rmsd >= 24.23473 and attr rmsd <= 25.83473 )) 3.6 3.6 1.4 peak 1590 ppm1 4.23843 ppm2 1.399633 volume 0.567e+07 weight 1.0 REMARK dnoe: 3.035932 position 1.527968 3.003731 ASSI { 1591 } ( attr rmsd >= 2.943731 and attr rmsd <= 3.063731 ) (( attr rmsd >= 1.487968 and attr rmsd <= 1.567968 ) and bondedto ( attr rmsd >= 24.03786 and attr rmsd <= 25.63786 )) 3.6 3.6 1.4 peak 1591 ppm1 3.003731 ppm2 1.527968 volume 9700000 weight 1.0 REMARK dnoe: 2.849088 position 1.399633 2.937479 ASSI { 1592 } ( attr rmsd >= 2.877479 and attr rmsd <= 2.997479 ) (( attr rmsd >= 1.359633 and attr rmsd <= 1.439633 ) and bondedto ( attr rmsd >= 24.27848 and attr rmsd <= 25.87848 )) 3.0 3.0 0.5999999 peak 1592 ppm1 2.937479 ppm2 1.399633 volume 14200000 weight 1.0 REMARK dnoe: 2.934244 position 1.439565 2.981411 ASSI { 1593 } ( attr rmsd >= 2.921411 and attr rmsd <= 3.041411 ) (( attr rmsd >= 1.399565 and attr rmsd <= 1.479565 ) and bondedto ( attr rmsd >= 24.12535 and attr rmsd <= 25.72535 )) 3.0 3.0 0.5999999 peak 1593 ppm1 2.981411 ppm2 1.439565 volume 11900000 weight 1.0 REMARK dnoe: 2.182369 position 1.188664 1.481191 ASSI { 1594 } ( attr rmsd >= 1.421191 and attr rmsd <= 1.541191 ) (( attr rmsd >= 1.148664 and attr rmsd <= 1.228664 ) and bondedto ( attr rmsd >= 24.37538 and attr rmsd <= 25.97538 )) 2.5 2.5 0.2 peak 1594 ppm1 1.481191 ppm2 1.188664 volume 70300000 weight 1.0 REMARK dnoe: 2.470565 position 1.533478 1.823684 ASSI { 1595 } ( attr rmsd >= 1.763684 and attr rmsd <= 1.883684 ) (( attr rmsd >= 1.493478 and attr rmsd <= 1.573478 ) and bondedto ( attr rmsd >= 24.10348 and attr rmsd <= 25.70348 )) 2.5 2.5 0.2 peak 1595 ppm1 1.823684 ppm2 1.533478 volume 33400000 weight 1.0 REMARK dnoe: 2.762197 position 5.430218 9.155655 ASSI { 1596 } ( attr rmsd >= 9.095654 and attr rmsd <= 9.215655 ) (( attr rmsd >= 5.390218 and attr rmsd <= 5.470218 ) and bondedto ( attr rmsd >= 52.05892 and attr rmsd <= 53.65892 )) 3.0 3.0 0.5999999 peak 1596 ppm1 9.155655 ppm2 5.430218 volume 17100000 weight 1.0 REMARK dnoe: 2.601515 position 5.990925 9.488353 ASSI { 1597 } ( attr rmsd >= 9.428352 and attr rmsd <= 9.548353 ) (( attr rmsd >= 5.950925 and attr rmsd <= 6.030925 ) and bondedto ( attr rmsd >= 51.77455 and attr rmsd <= 53.37455 )) 3.0 3.0 0.5999999 peak 1597 ppm1 9.488353 ppm2 5.990925 volume 24500000 weight 1.0 REMARK dnoe: 2.926104 position 5.994442 9.255892 ASSI { 1598 } ( attr rmsd >= 9.195891 and attr rmsd <= 9.315892 ) (( attr rmsd >= 5.954442 and attr rmsd <= 6.034442 ) and bondedto ( attr rmsd >= 51.79642 and attr rmsd <= 53.39642 )) 3.0 3.0 0.5999999 peak 1598 ppm1 9.255892 ppm2 5.994442 volume 12100000 weight 1.0 REMARK dnoe: 3.601561 position 5.992426 8.570884 ASSI { 1599 } ( attr rmsd >= 8.510883 and attr rmsd <= 8.630884 ) (( attr rmsd >= 5.952426 and attr rmsd <= 6.032426 ) and bondedto ( attr rmsd >= 51.86839 and attr rmsd <= 53.46839 )) 4.2 4.2 1.8 peak 1599 ppm1 8.570884 ppm2 5.992426 volume 3480000 weight 1.0 REMARK dnoe: 2.951012 position 5.994442 6.890706 ASSI { 1600 } ( attr rmsd >= 6.830706 and attr rmsd <= 6.950706 ) (( attr rmsd >= 5.954442 and attr rmsd <= 6.034442 ) and bondedto ( attr rmsd >= 51.77455 and attr rmsd <= 53.37455 )) 3.0 3.0 0.5999999 peak 1600 ppm1 6.890706 ppm2 5.994442 volume 11500000 weight 1.0 REMARK dnoe: 2.627153 position 5.9913 5.169582 ASSI { 1601 } ( attr rmsd >= 5.109582 and attr rmsd <= 5.229582 ) (( attr rmsd >= 5.9513 and attr rmsd <= 6.0313 ) and bondedto ( attr rmsd >= 51.77455 and attr rmsd <= 53.37455 )) 3.0 3.0 0.5999999 peak 1601 ppm1 5.169582 ppm2 5.9913 volume 23100000 weight 1.0 REMARK dnoe: 2.427681 position 5.993082 2.542763 ASSI { 1602 } ( attr rmsd >= 2.482763 and attr rmsd <= 2.602763 ) (( attr rmsd >= 5.953082 and attr rmsd <= 6.033082 ) and bondedto ( attr rmsd >= 51.75267 and attr rmsd <= 53.35267 )) 2.5 2.5 0.2 peak 1602 ppm1 2.542763 ppm2 5.993082 volume 37100000 weight 1.0 REMARK dnoe: 2.930154 position 6.002227 0.7533257 ASSI { 1603 } ( attr rmsd >= 0.6933257 and attr rmsd <= 0.8133257 ) (( attr rmsd >= 5.962227 and attr rmsd <= 6.042227 ) and bondedto ( attr rmsd >= 51.79642 and attr rmsd <= 53.39642 )) 3.0 3.0 0.5999999 peak 1603 ppm1 0.7533257 ppm2 6.002227 volume 12000000 weight 1.0 REMARK dnoe: 3.364074 position 4.795038 1.500096 ASSI { 1604 } ( attr rmsd >= 1.440096 and attr rmsd <= 1.560096 ) (( attr rmsd >= 4.755038 and attr rmsd <= 4.835038 ) and bondedto ( attr rmsd >= 50.62046 and attr rmsd <= 52.22046 )) 3.6 3.6 1.4 peak 1604 ppm1 1.500096 ppm2 4.795038 volume 5240000 weight 1.0 REMARK dnoe: 3.875961 position 1.531813 8.65415 ASSI { 1605 } ( attr rmsd >= 8.59415 and attr rmsd <= 8.71415 ) (( attr rmsd >= 1.491813 and attr rmsd <= 1.571813 ) and bondedto ( attr rmsd >= 23.94424 and attr rmsd <= 25.54424 )) 4.2 4.2 1.8 peak 1605 ppm1 8.65415 ppm2 1.531813 volume 2240000 weight 1.0 REMARK dnoe: 3.788191 position 1.440222 8.656212 ASSI { 1606 } ( attr rmsd >= 8.596211 and attr rmsd <= 8.716212 ) (( attr rmsd >= 1.400222 and attr rmsd <= 1.480222 ) and bondedto ( attr rmsd >= 23.98842 and attr rmsd <= 25.58842 )) 4.2 4.2 1.8 peak 1606 ppm1 8.656212 ppm2 1.440222 volume 2570000 weight 1.0 REMARK dnoe: 3.712681 position 1.29946 4.250288 ASSI { 1607 } ( attr rmsd >= 4.190288 and attr rmsd <= 4.310288 ) (( attr rmsd >= 1.25946 and attr rmsd <= 1.33946 ) and bondedto ( attr rmsd >= 24.22707 and attr rmsd <= 25.82707 )) 4.2 4.2 1.8 peak 1607 ppm1 4.250288 ppm2 1.29946 volume 2900000 weight 1.0 REMARK dnoe: 2.748961 position 1.438088 4.729753 ASSI { 1608 } ( attr rmsd >= 4.669753 and attr rmsd <= 4.789753 ) (( attr rmsd >= 1.398088 and attr rmsd <= 1.478088 ) and bondedto ( attr rmsd >= 24.10348 and attr rmsd <= 25.70348 )) 3.0 3.0 0.5999999 peak 1608 ppm1 4.729753 ppm2 1.438088 volume 17600000 weight 1.0 REMARK dnoe: 2.849088 position 1.53118 4.734179 ASSI { 1609 } ( attr rmsd >= 4.674179 and attr rmsd <= 4.794179 ) (( attr rmsd >= 1.49118 and attr rmsd <= 1.57118 ) and bondedto ( attr rmsd >= 24.05973 and attr rmsd <= 25.65973 )) 3.0 3.0 0.5999999 peak 1609 ppm1 4.734179 ppm2 1.53118 volume 14200000 weight 1.0 REMARK dnoe: 2.415888 position 1.44041 1.820484 ASSI { 1610 } ( attr rmsd >= 1.760484 and attr rmsd <= 1.880484 ) (( attr rmsd >= 1.40041 and attr rmsd <= 1.48041 ) and bondedto ( attr rmsd >= 24.12535 and attr rmsd <= 25.72535 )) 2.5 2.5 0.2 peak 1610 ppm1 1.820484 ppm2 1.44041 volume 38200000 weight 1.0 REMARK dnoe: 2.964042 position 0.7622483 9.875658 ASSI { 1611 } ( attr rmsd >= 9.815658 and attr rmsd <= 9.935658 ) (( attr rmsd >= 0.7222483 and attr rmsd <= 0.8022483 ) and bondedto ( attr rmsd >= 23.51287 and attr rmsd <= 25.11287 )) 3.0 3.0 0.5999999 peak 1611 ppm1 9.875658 ppm2 0.7622483 volume 11200000 weight 1.0 REMARK dnoe: 3.010607 position 0.7604892 9.203196 ASSI { 1612 } ( attr rmsd >= 9.143195 and attr rmsd <= 9.263196 ) (( attr rmsd >= 0.7204892 and attr rmsd <= 0.8004892 ) and bondedto ( attr rmsd >= 23.53475 and attr rmsd <= 25.13475 )) 3.6 3.6 1.4 peak 1612 ppm1 9.203196 ppm2 0.7604892 volume 10200000 weight 1.0 REMARK dnoe: 3.092673 position 0.7622483 6.679599 ASSI { 1613 } ( attr rmsd >= 6.619599 and attr rmsd <= 6.739599 ) (( attr rmsd >= 0.7222483 and attr rmsd <= 0.8022483 ) and bondedto ( attr rmsd >= 23.64106 and attr rmsd <= 25.24106 )) 3.6 3.6 1.4 peak 1613 ppm1 6.679599 ppm2 0.7622483 volume 8680000 weight 1.0 REMARK dnoe: 2.721325 position 0.7622483 6.849933 ASSI { 1614 } ( attr rmsd >= 6.789933 and attr rmsd <= 6.909933 ) (( attr rmsd >= 0.7222483 and attr rmsd <= 0.8022483 ) and bondedto ( attr rmsd >= 23.62968 and attr rmsd <= 25.22968 )) 3.0 3.0 0.5999999 peak 1614 ppm1 6.849933 ppm2 0.7622483 volume 18700000 weight 1.0 REMARK dnoe: 2.556579 position 0.7592463 5.396672 ASSI { 1615 } ( attr rmsd >= 5.336672 and attr rmsd <= 5.456672 ) (( attr rmsd >= 0.7192463 and attr rmsd <= 0.7992463 ) and bondedto ( attr rmsd >= 23.53475 and attr rmsd <= 25.13475 )) 3.0 3.0 0.5999999 peak 1615 ppm1 5.396672 ppm2 0.7592463 volume 27200002 weight 1.0 REMARK dnoe: 2.691012 position 0.7546034 2.693892 ASSI { 1616 } ( attr rmsd >= 2.633892 and attr rmsd <= 2.753892 ) (( attr rmsd >= 0.7146034 and attr rmsd <= 0.7946034 ) and bondedto ( attr rmsd >= 23.55662 and attr rmsd <= 25.15662 )) 3.0 3.0 0.5999999 peak 1616 ppm1 2.693892 ppm2 0.7546034 volume 20000000 weight 1.0 REMARK dnoe: 2.842455 position 0.7636077 0.26443 ASSI { 1617 } ( attr rmsd >= 0.20443 and attr rmsd <= 0.32443 ) (( attr rmsd >= 0.7236077 and attr rmsd <= 0.8036077 ) and bondedto ( attr rmsd >= 23.53475 and attr rmsd <= 25.13475 )) 3.0 3.0 0.5999999 peak 1617 ppm1 0.26443 ppm2 0.7636077 volume 14399999 weight 1.0 REMARK dnoe: 2.125361 position 0.7617323 0.9060223 ASSI { 1618 } ( attr rmsd >= 0.8460223 and attr rmsd <= 0.9660223 ) (( attr rmsd >= 0.7217323 and attr rmsd <= 0.8017323 ) and bondedto ( attr rmsd >= 23.60037 and attr rmsd <= 25.20037 )) 2.5 2.5 0.2 peak 1618 ppm1 0.9060223 ppm2 0.7617323 volume 82400000 weight 1.0 REMARK dnoe: 2.630963 position 0.7636077 1.09786 ASSI { 1620 } ( attr rmsd >= 1.204112 and attr rmsd <= 1.324112 ) (( attr rmsd >= 0.7217323 and attr rmsd <= 0.8017323 ) and bondedto ( attr rmsd >= 23.53475 and attr rmsd <= 25.13475 )) 2.5 2.5 0.2 peak 1620 ppm1 1.264112 ppm2 0.7617323 volume 31300000 weight 1.0 REMARK dnoe: 2.403466 position 0.7617323 1.44742 ASSI { 1621 } ( attr rmsd >= 1.38742 and attr rmsd <= 1.50742 ) (( attr rmsd >= 0.7217323 and attr rmsd <= 0.8017323 ) and bondedto ( attr rmsd >= 23.53475 and attr rmsd <= 25.13475 )) 2.5 2.5 0.2 peak 1621 ppm1 1.44742 ppm2 0.7617323 volume 39400000 weight 1.0 REMARK dnoe: 2.914185 position 0.7617323 1.826842 ASSI { 1622 } ( attr rmsd >= 1.766842 and attr rmsd <= 1.886842 ) (( attr rmsd >= 0.7217323 and attr rmsd <= 0.8017323 ) and bondedto ( attr rmsd >= 23.68787 and attr rmsd <= 25.28787 )) 3.0 3.0 0.5999999 peak 1622 ppm1 1.826842 ppm2 0.7617323 volume 12400000 weight 1.0 REMARK dnoe: 2.859246 position 0.7617323 2.029335 ASSI { 1623 } ( attr rmsd >= 1.969335 and attr rmsd <= 2.089335 ) (( attr rmsd >= 0.7217323 and attr rmsd <= 0.8017323 ) and bondedto ( attr rmsd >= 23.60037 and attr rmsd <= 25.20037 )) 3.0 3.0 0.5999999 peak 1623 ppm1 2.029335 ppm2 0.7617323 volume 13900000 weight 1.0 REMARK dnoe: 2.795897 position 0.7617323 1.57812 ASSI { 1626 } ( attr rmsd >= 9.046567 and attr rmsd <= 9.166568 ) (( attr rmsd >= 0.7208414 and attr rmsd <= 0.8008415 ) and bondedto ( attr rmsd >= 23.39453 and attr rmsd <= 24.99453 )) 3.6 3.6 1.4 peak 1626 ppm1 9.106567 ppm2 0.7608414 volume 10100000 weight 1.0 REMARK dnoe: 3.317225 position 1.093626 8.606846 ASSI { 1627 } ( attr rmsd >= 8.546845 and attr rmsd <= 8.666846 ) (( attr rmsd >= 1.053626 and attr rmsd <= 1.133626 ) and bondedto ( attr rmsd >= 23.18476 and attr rmsd <= 24.78476 )) 3.6 3.6 1.4 peak 1627 ppm1 8.606846 ppm2 1.093626 volume 5700000 weight 1.0 REMARK dnoe: 3.383729 position 1.102513 7.697068 ASSI { 1628 } ( attr rmsd >= 7.637068 and attr rmsd <= 7.757068 ) (( attr rmsd >= 1.062513 and attr rmsd <= 1.142513 ) and bondedto ( attr rmsd >= 23.25038 and attr rmsd <= 24.85038 )) 3.6 3.6 1.4 peak 1628 ppm1 7.697068 ppm2 1.102513 volume 5060000 weight 1.0 REMARK dnoe: 2.640661 position 0.9494162 6.701898 ASSI { 1629 } ( attr rmsd >= 6.641898 and attr rmsd <= 6.761898 ) (( attr rmsd >= 0.9094162 and attr rmsd <= 0.9894162 ) and bondedto ( attr rmsd >= 22.85664 and attr rmsd <= 24.45664 )) 3.0 3.0 0.5999999 peak 1629 ppm1 6.701898 ppm2 0.9494162 volume 22400000 weight 1.0 REMARK dnoe: 2.530877 position 0.9472122 5.421377 ASSI { 1630 } ( attr rmsd >= 5.361377 and attr rmsd <= 5.481377 ) (( attr rmsd >= 0.9072122 and attr rmsd <= 0.9872122 ) and bondedto ( attr rmsd >= 22.92227 and attr rmsd <= 24.52227 )) 3.0 3.0 0.5999999 peak 1630 ppm1 5.421377 ppm2 0.9472122 volume 28900000 weight 1.0 REMARK dnoe: 2.866161 position 1.091117 4.422555 ASSI { 1631 } ( attr rmsd >= 4.362555 and attr rmsd <= 4.482555 ) (( attr rmsd >= 1.051117 and attr rmsd <= 1.131117 ) and bondedto ( attr rmsd >= 23.23288 and attr rmsd <= 24.83288 )) 3.0 3.0 0.5999999 peak 1631 ppm1 4.422555 ppm2 1.091117 volume 13699999 weight 1.0 REMARK dnoe: 2.504161 position 1.162097 4.318495 ASSI { 1632 } ( attr rmsd >= 4.258495 and attr rmsd <= 4.378495 ) (( attr rmsd >= 1.122097 and attr rmsd <= 1.202097 ) and bondedto ( attr rmsd >= 22.74727 and attr rmsd <= 24.34727 )) 3.0 3.0 0.5999999 peak 1632 ppm1 4.318495 ppm2 1.162097 volume 30800000 weight 1.0 REMARK dnoe: 3.64659 position 1.093321 3.587493 ASSI { 1633 } ( attr rmsd >= 3.527493 and attr rmsd <= 3.647493 ) (( attr rmsd >= 1.053321 and attr rmsd <= 1.133321 ) and bondedto ( attr rmsd >= 23.27860 and attr rmsd <= 24.87860 )) 4.2 4.2 1.8 peak 1633 ppm1 3.587493 ppm2 1.093321 volume 0.323e+07 weight 1.0 REMARK dnoe: 2.798838 position 1.091117 2.748328 ASSI { 1634 } ( attr rmsd >= 2.688328 and attr rmsd <= 2.808328 ) (( attr rmsd >= 1.051117 and attr rmsd <= 1.131117 ) and bondedto ( attr rmsd >= 23.25388 and attr rmsd <= 24.85388 )) 3.0 3.0 0.5999999 peak 1634 ppm1 2.748328 ppm2 1.091117 volume 15800001 weight 1.0 REMARK dnoe: 2.447888 position 1.089523 1.713952 ASSI { 1635 } ( attr rmsd >= 1.653952 and attr rmsd <= 1.773952 ) (( attr rmsd >= 1.049523 and attr rmsd <= 1.129523 ) and bondedto ( attr rmsd >= 23.25104 and attr rmsd <= 24.85104 )) 2.5 2.5 0.2 peak 1635 ppm1 1.713952 ppm2 1.089523 volume 35300000 weight 1.0 REMARK dnoe: 2.220854 position 1.089312 1.477195 ASSI { 1636 } ( attr rmsd >= 1.417195 and attr rmsd <= 1.537195 ) (( attr rmsd >= 1.049312 and attr rmsd <= 1.129312 ) and bondedto ( attr rmsd >= 23.25979 and attr rmsd <= 24.85979 )) 2.5 2.5 0.2 peak 1636 ppm1 1.477195 ppm2 1.089312 volume 63300000 weight 1.0 REMARK dnoe: 2.883976 position 1.089452 0.7476974 ASSI { 1637 } ( attr rmsd >= 0.6876974 and attr rmsd <= 0.8076974 ) (( attr rmsd >= 1.049452 and attr rmsd <= 1.129452 ) and bondedto ( attr rmsd >= 23.25563 and attr rmsd <= 24.85563 )) 3.0 3.0 0.5999999 peak 1637 ppm1 0.7476974 ppm2 1.089452 volume 13200000 weight 1.0 REMARK dnoe: 2.91812 position 1.09182 0.6192327 ASSI { 1639 } ( attr rmsd >= 0.4746136 and attr rmsd <= 0.5946136 ) (( attr rmsd >= 0.9069073 and attr rmsd <= 0.9869073 ) and bondedto ( attr rmsd >= 22.74727 and attr rmsd <= 24.34727 )) 2.5 2.5 0.2 peak 1639 ppm1 0.5346136 ppm2 0.9469073 volume 49400000 weight 1.0 REMARK dnoe: 2.693261 position 0.9438353 9.331638 ASSI { 1640 } ( attr rmsd >= 9.271638 and attr rmsd <= 9.391639 ) (( attr rmsd >= 0.9038353 and attr rmsd <= 0.9838353 ) and bondedto ( attr rmsd >= 22.85664 and attr rmsd <= 24.45664 )) 3.0 3.0 0.5999999 peak 1640 ppm1 9.331638 ppm2 0.9438353 volume 19900000 weight 1.0 REMARK dnoe: 2.880351 position 0.9353004 9.184334 ASSI { 1641 } ( attr rmsd >= 9.124333 and attr rmsd <= 9.244334 ) (( attr rmsd >= 0.8953004 and attr rmsd <= 0.9753004 ) and bondedto ( attr rmsd >= 22.85664 and attr rmsd <= 24.45664 )) 3.0 3.0 0.5999999 peak 1641 ppm1 9.184334 ppm2 0.9353004 volume 13300000 weight 1.0 REMARK dnoe: 2.866161 position 0.9440935 6.855174 ASSI { 1642 } ( attr rmsd >= 6.795174 and attr rmsd <= 6.915174 ) (( attr rmsd >= 0.9040935 and attr rmsd <= 0.9840935 ) and bondedto ( attr rmsd >= 22.83477 and attr rmsd <= 24.43477 )) 3.0 3.0 0.5999999 peak 1642 ppm1 6.855174 ppm2 0.9440935 volume 13699999 weight 1.0 REMARK dnoe: 3.180324 position 0.9476106 7.171137 ASSI { 1643 } ( attr rmsd >= 7.111137 and attr rmsd <= 7.231137 ) (( attr rmsd >= 0.9076106 and attr rmsd <= 0.9876106 ) and bondedto ( attr rmsd >= 22.92227 and attr rmsd <= 24.52227 )) 3.6 3.6 1.4 peak 1643 ppm1 7.171137 ppm2 0.9476106 volume 7340001 weight 1.0 REMARK dnoe: 2.852446 position 0.6452618 4.069149 ASSI { 1644 } ( attr rmsd >= 4.009149 and attr rmsd <= 4.129149 ) (( attr rmsd >= 0.6052618 and attr rmsd <= 0.6852618 ) and bondedto ( attr rmsd >= 22.81289 and attr rmsd <= 24.41289 )) 3.0 3.0 0.5999999 peak 1644 ppm1 4.069149 ppm2 0.6452618 volume 14100000 weight 1.0 REMARK dnoe: 2.716504 position 0.2881141 0.7728319 ASSI { 1645 } ( attr rmsd >= 0.7128319 and attr rmsd <= 0.8328319 ) (( attr rmsd >= 0.2481141 and attr rmsd <= 0.3281141 ) and bondedto ( attr rmsd >= 22.87852 and attr rmsd <= 24.47852 )) 3.0 3.0 0.5999999 peak 1645 ppm1 0.7728319 ppm2 0.2881141 volume 18900000 weight 1.0 REMARK dnoe: 3.105323 position 0.2709727 1.915499 ASSI { 1646 } ( attr rmsd >= 1.855499 and attr rmsd <= 1.975499 ) (( attr rmsd >= 0.2309727 and attr rmsd <= 0.3109727 ) and bondedto ( attr rmsd >= 22.98789 and attr rmsd <= 24.58789 )) 3.6 3.6 1.4 peak 1646 ppm1 1.915499 ppm2 0.2709727 volume 8470000 weight 1.0 REMARK dnoe: 2.525085 position 0.6443949 1.109653 ASSI { 1647 } ( attr rmsd >= 1.049653 and attr rmsd <= 1.169653 ) (( attr rmsd >= 0.6043949 and attr rmsd <= 0.6843949 ) and bondedto ( attr rmsd >= 22.81289 and attr rmsd <= 24.41289 )) 3.0 3.0 0.5999999 peak 1647 ppm1 1.109653 ppm2 0.6443949 volume 29300002 weight 1.0 REMARK dnoe: 2.509622 position 0.6462936 1.42944 ASSI { 1648 } ( attr rmsd >= 1.36944 and attr rmsd <= 1.48944 ) (( attr rmsd >= 0.6062936 and attr rmsd <= 0.6862936 ) and bondedto ( attr rmsd >= 22.81289 and attr rmsd <= 24.41289 )) 3.0 3.0 0.5999999 peak 1648 ppm1 1.42944 ppm2 0.6462936 volume 30400000 weight 1.0 REMARK dnoe: 2.58592 position 0.7682278 0.2718415 ASSI { 1649 } ( attr rmsd >= 0.2118415 and attr rmsd <= 0.3318415 ) (( attr rmsd >= 0.7282278 and attr rmsd <= 0.8082278 ) and bondedto ( attr rmsd >= 22.92227 and attr rmsd <= 24.52227 )) 3.0 3.0 0.5999999 peak 1649 ppm1 0.2718415 ppm2 0.7682278 volume 25400000 weight 1.0 REMARK dnoe: 2.516569 position 0.7815702 1.906971 ASSI { 1650 } ( attr rmsd >= 1.846971 and attr rmsd <= 1.966971 ) (( attr rmsd >= 0.7415702 and attr rmsd <= 0.8215702 ) and bondedto ( attr rmsd >= 22.92227 and attr rmsd <= 24.52227 )) 3.0 3.0 0.5999999 peak 1650 ppm1 1.906971 ppm2 0.7815702 volume 29900000 weight 1.0 REMARK dnoe: 2.667106 position 0.9454067 1.397453 ASSI { 1652 } ( attr rmsd >= 1.733974 and attr rmsd <= 1.853974 ) (( attr rmsd >= 0.8977856 and attr rmsd <= 0.9777856 ) and bondedto ( attr rmsd >= 22.90039 and attr rmsd <= 24.50039 )) 2.5 2.5 0.2 peak 1652 ppm1 1.793974 ppm2 0.9377856 volume 39100000 weight 1.0 REMARK dnoe: 3.976831 position 0.6414871 7.4932 ASSI { 1653 } ( attr rmsd >= 7.4332 and attr rmsd <= 7.5532 ) (( attr rmsd >= 0.6014871 and attr rmsd <= 0.6814871 ) and bondedto ( attr rmsd >= 22.85948 and attr rmsd <= 24.45948 )) 4.2 4.2 1.8 peak 1653 ppm1 7.4932 ppm2 0.6414871 volume 1920000 weight 1.0 REMARK dnoe: 3.271062 position 0.6451445 6.939385 ASSI { 1654 } ( attr rmsd >= 6.879385 and attr rmsd <= 6.999385 ) (( attr rmsd >= 0.6051445 and attr rmsd <= 0.6851445 ) and bondedto ( attr rmsd >= 22.87086 and attr rmsd <= 24.47086 )) 3.6 3.6 1.4 peak 1654 ppm1 6.939385 ppm2 0.6451445 volume 6200000 weight 1.0 REMARK dnoe: 3.095653 position 0.6433153 6.716914 ASSI { 1655 } ( attr rmsd >= 6.656914 and attr rmsd <= 6.776914 ) (( attr rmsd >= 0.6033153 and attr rmsd <= 0.6833153 ) and bondedto ( attr rmsd >= 22.84833 and attr rmsd <= 24.44833 )) 3.6 3.6 1.4 peak 1655 ppm1 6.716914 ppm2 0.6433153 volume 8630000 weight 1.0 REMARK dnoe: 2.859246 position 1.154475 4.491406 ASSI { 1656 } ( attr rmsd >= 4.431406 and attr rmsd <= 4.551406 ) (( attr rmsd >= 1.114475 and attr rmsd <= 1.194475 ) and bondedto ( attr rmsd >= 22.69018 and attr rmsd <= 24.29018 )) 3.0 3.0 0.5999999 peak 1656 ppm1 4.491406 ppm2 1.154475 volume 13900000 weight 1.0 REMARK dnoe: 3.23066 position 0.6429172 3.786527 ASSI { 1657 } ( attr rmsd >= 3.726527 and attr rmsd <= 3.846527 ) (( attr rmsd >= 0.6029172 and attr rmsd <= 0.6829172 ) and bondedto ( attr rmsd >= 22.78052 and attr rmsd <= 24.38052 )) 3.6 3.6 1.4 peak 1657 ppm1 3.786527 ppm2 0.6429172 volume 6680000 weight 1.0 REMARK dnoe: 3.480829 position 0.9454532 3.011444 ASSI { 1658 } ( attr rmsd >= 2.951444 and attr rmsd <= 3.071444 ) (( attr rmsd >= 0.9054532 and attr rmsd <= 0.9854532 ) and bondedto ( attr rmsd >= 22.85883 and attr rmsd <= 24.45883 )) 3.6 3.6 1.4 peak 1658 ppm1 3.011444 ppm2 0.9454532 volume 4270000 weight 1.0 REMARK dnoe: 2.866161 position 0.942827 1.559881 ASSI { 1660 } ( attr rmsd >= 0.1794462 and attr rmsd <= 0.2994462 ) (( attr rmsd >= 0.9041872 and attr rmsd <= 0.9841872 ) and bondedto ( attr rmsd >= 22.82580 and attr rmsd <= 24.42580 )) 3.6 3.6 1.4 peak 1660 ppm1 0.2394462 ppm2 0.9441872 volume 7690000 weight 1.0 REMARK dnoe: 3.691763 position 0.9462504 -0.0280094 ASSI { 1661 } ( attr rmsd >= -0.0880094 and attr rmsd <= 0.0319906 ) (( attr rmsd >= 0.9062504 and attr rmsd <= 0.9862504 ) and bondedto ( attr rmsd >= 22.92205 and attr rmsd <= 24.52205 )) 4.2 4.2 1.8 peak 1661 ppm1 -0.0280094 ppm2 0.9462504 volume 3000000 weight 1.0 REMARK dnoe: 3.193512 position 0.6425185 1.78435 ASSI { 1662 } ( attr rmsd >= 1.72435 and attr rmsd <= 1.84435 ) (( attr rmsd >= 0.6025185 and attr rmsd <= 0.6825185 ) and bondedto ( attr rmsd >= 22.75799 and attr rmsd <= 24.35799 )) 3.6 3.6 1.4 peak 1662 ppm1 1.78435 ppm2 0.6425185 volume 7160000 weight 1.0 REMARK dnoe: 3.500223 position 0.6422606 1.997369 ASSI { 1663 } ( attr rmsd >= 1.937369 and attr rmsd <= 2.057369 ) (( attr rmsd >= 0.6022606 and attr rmsd <= 0.6822606 ) and bondedto ( attr rmsd >= 22.82186 and attr rmsd <= 24.42186 )) 3.6 3.6 1.4 peak 1663 ppm1 1.997369 ppm2 0.6422606 volume 4130000 weight 1.0 REMARK dnoe: 3.197244 position 0.9432492 1.995629 ASSI { 1664 } ( attr rmsd >= 1.935629 and attr rmsd <= 2.055629 ) (( attr rmsd >= 0.9032492 and attr rmsd <= 0.9832492 ) and bondedto ( attr rmsd >= 22.80305 and attr rmsd <= 24.40305 )) 3.6 3.6 1.4 peak 1664 ppm1 1.995629 ppm2 0.9432492 volume 7110001 weight 1.0 REMARK dnoe: 3.444177 position 0.2866602 1.245186 ASSI { 1665 } ( attr rmsd >= 1.185186 and attr rmsd <= 1.305186 ) (( attr rmsd >= 0.2466602 and attr rmsd <= 0.3266602 ) and bondedto ( attr rmsd >= 22.93867 and attr rmsd <= 24.53867 )) 3.6 3.6 1.4 peak 1665 ppm1 1.245186 ppm2 0.2866602 volume 4550000 weight 1.0 REMARK dnoe: 3.314324 position 0.2804928 1.39408 ASSI { 1666 } ( attr rmsd >= 1.33408 and attr rmsd <= 1.45408 ) (( attr rmsd >= 0.2404928 and attr rmsd <= 0.3204928 ) and bondedto ( attr rmsd >= 22.90870 and attr rmsd <= 24.50870 )) 3.6 3.6 1.4 peak 1666 ppm1 1.39408 ppm2 0.2804928 volume 5730000 weight 1.0 REMARK dnoe: 2.862689 position 1.156492 1.577497 ASSI { 1667 } ( attr rmsd >= 1.517497 and attr rmsd <= 1.637497 ) (( attr rmsd >= 1.116492 and attr rmsd <= 1.196492 ) and bondedto ( attr rmsd >= 22.59984 and attr rmsd <= 24.19984 )) 3.0 3.0 0.5999999 peak 1667 ppm1 1.577497 ppm2 1.156492 volume 13800000 weight 1.0 REMARK dnoe: 2.991367 position 1.144768 9.446848 ASSI { 1668 } ( attr rmsd >= 9.386847 and attr rmsd <= 9.506848 ) (( attr rmsd >= 1.104768 and attr rmsd <= 1.184768 ) and bondedto ( attr rmsd >= 22.51103 and attr rmsd <= 24.11103 )) 3.0 3.0 0.5999999 peak 1668 ppm1 9.446848 ppm2 1.144768 volume 10600000 weight 1.0 REMARK dnoe: 3.169619 position 1.141485 8.672753 ASSI { 1669 } ( attr rmsd >= 8.612753 and attr rmsd <= 8.732754 ) (( attr rmsd >= 1.101485 and attr rmsd <= 1.181485 ) and bondedto ( attr rmsd >= 22.51890 and attr rmsd <= 24.11890 )) 3.6 3.6 1.4 peak 1669 ppm1 8.672753 ppm2 1.141485 volume 7490000 weight 1.0 REMARK dnoe: 3.249581 position 1.144018 6.890491 ASSI { 1670 } ( attr rmsd >= 6.830491 and attr rmsd <= 6.950491 ) (( attr rmsd >= 1.104018 and attr rmsd <= 1.184018 ) and bondedto ( attr rmsd >= 22.59984 and attr rmsd <= 24.19984 )) 3.6 3.6 1.4 peak 1670 ppm1 6.890491 ppm2 1.144018 volume 6450000 weight 1.0 REMARK dnoe: 3.593009 position 1.144018 6.573541 ASSI { 1671 } ( attr rmsd >= 6.513541 and attr rmsd <= 6.633541 ) (( attr rmsd >= 1.104018 and attr rmsd <= 1.184018 ) and bondedto ( attr rmsd >= 22.64512 and attr rmsd <= 24.24512 )) 3.6 3.6 1.4 peak 1671 ppm1 6.573541 ppm2 1.144018 volume 0.353e+07 weight 1.0 REMARK dnoe: 3.936851 position 1.151592 5.001977 ASSI { 1672 } ( attr rmsd >= 4.941977 and attr rmsd <= 5.061977 ) (( attr rmsd >= 1.111592 and attr rmsd <= 1.191592 ) and bondedto ( attr rmsd >= 22.66765 and attr rmsd <= 24.26765 )) 4.2 4.2 1.8 peak 1672 ppm1 5.001977 ppm2 1.151592 volume 2040000 weight 1.0 REMARK dnoe: 2.866161 position 1.145565 0.4032059 ASSI { 1673 } ( attr rmsd >= 0.3432059 and attr rmsd <= 0.4632059 ) (( attr rmsd >= 1.105565 and attr rmsd <= 1.185565 ) and bondedto ( attr rmsd >= 22.50534 and attr rmsd <= 24.10534 )) 3.0 3.0 0.5999999 peak 1673 ppm1 0.4032059 ppm2 1.145565 volume 13699999 weight 1.0 REMARK dnoe: 3.400743 position 1.144346 -0.1759362 ASSI { 1674 } ( attr rmsd >= -0.2359362 and attr rmsd <= -0.1159362 ) (( attr rmsd >= 1.104346 and attr rmsd <= 1.184346 ) and bondedto ( attr rmsd >= 22.48565 and attr rmsd <= 24.08565 )) 3.6 3.6 1.4 peak 1674 ppm1 -0.1759362 ppm2 1.144346 volume 4910000 weight 1.0 REMARK dnoe: 2.575877 position 3.930646 4.766337 ASSI { 1675 } ( attr rmsd >= 4.706337 and attr rmsd <= 4.826337 ) (( attr rmsd >= 3.890646 and attr rmsd <= 3.970646 ) and bondedto ( attr rmsd >= 50.42556 and attr rmsd <= 52.02556 )) 3.0 3.0 0.5999999 peak 1675 ppm1 4.766337 ppm2 3.930646 volume 26000000 weight 1.0 REMARK dnoe: 2.58762 position 3.692688 4.766337 ASSI { 1676 } ( attr rmsd >= 4.706337 and attr rmsd <= 4.826337 ) (( attr rmsd >= 3.652688 and attr rmsd <= 3.732688 ) and bondedto ( attr rmsd >= 50.44809 and attr rmsd <= 52.04809 )) 3.0 3.0 0.5999999 peak 1676 ppm1 4.766337 ppm2 3.692688 volume 25300000 weight 1.0 REMARK dnoe: 2.709383 position 3.80686 4.592631 ASSI { 1677 } ( attr rmsd >= 4.532631 and attr rmsd <= 4.652631 ) (( attr rmsd >= 3.76686 and attr rmsd <= 3.84686 ) and bondedto ( attr rmsd >= 50.67033 and attr rmsd <= 52.27033 )) 3.0 3.0 0.5999999 peak 1677 ppm1 4.592631 ppm2 3.80686 volume 19200000 weight 1.0 REMARK dnoe: 2.743789 position 3.649917 4.594693 ASSI { 1678 } ( attr rmsd >= 4.534693 and attr rmsd <= 4.654693 ) (( attr rmsd >= 3.609917 and attr rmsd <= 3.689917 ) and bondedto ( attr rmsd >= 50.67165 and attr rmsd <= 52.27165 )) 3.0 3.0 0.5999999 peak 1678 ppm1 4.594693 ppm2 3.649917 volume 17800000 weight 1.0 REMARK dnoe: 2.876757 position 3.811268 4.271813 ASSI { 1679 } ( attr rmsd >= 4.211813 and attr rmsd <= 4.331813 ) (( attr rmsd >= 3.771268 and attr rmsd <= 3.851268 ) and bondedto ( attr rmsd >= 50.66312 and attr rmsd <= 52.26312 )) 3.0 3.0 0.5999999 peak 1679 ppm1 4.271813 ppm2 3.811268 volume 13400000 weight 1.0 REMARK dnoe: 3.056767 position 3.528358 4.271813 ASSI { 1680 } ( attr rmsd >= 4.211813 and attr rmsd <= 4.331813 ) (( attr rmsd >= 3.488358 and attr rmsd <= 3.568358 ) and bondedto ( attr rmsd >= 50.66049 and attr rmsd <= 52.26049 )) 3.6 3.6 1.4 peak 1680 ppm1 4.271813 ppm2 3.528358 volume 9310000 weight 1.0 REMARK dnoe: 3.15029 position 3.810471 4.12264 ASSI { 1681 } ( attr rmsd >= 4.06264 and attr rmsd <= 4.18264 ) (( attr rmsd >= 3.770471 and attr rmsd <= 3.850471 ) and bondedto ( attr rmsd >= 50.40282 and attr rmsd <= 52.00282 )) 3.6 3.6 1.4 peak 1681 ppm1 4.12264 ppm2 3.810471 volume 7770000 weight 1.0 REMARK dnoe: 2.862689 position 3.659039 4.12264 ASSI { 1682 } ( attr rmsd >= 4.06264 and attr rmsd <= 4.18264 ) (( attr rmsd >= 3.619039 and attr rmsd <= 3.699039 ) and bondedto ( attr rmsd >= 50.44809 and attr rmsd <= 52.04809 )) 3.0 3.0 0.5999999 peak 1682 ppm1 4.12264 ppm2 3.659039 volume 13800000 weight 1.0 REMARK dnoe: 2.197202 position 3.692688 3.928526 ASSI { 1684 } ( attr rmsd >= 3.868526 and attr rmsd <= 3.988526 ) (( attr rmsd >= 3.652688 and attr rmsd <= 3.732688 ) and bondedto ( attr rmsd >= 50.42556 and attr rmsd <= 52.02556 )) 2.5 2.5 0.2 peak 1684 ppm1 3.928526 ppm2 3.692688 volume 67500000 weight 1.0 REMARK dnoe: 2.688776 position 3.534033 3.801823 ASSI { 1685 } ( attr rmsd >= 3.741823 and attr rmsd <= 3.861823 ) (( attr rmsd >= 3.494033 and attr rmsd <= 3.574033 ) and bondedto ( attr rmsd >= 50.40282 and attr rmsd <= 52.00282 )) 3.0 3.0 0.5999999 peak 1685 ppm1 3.801823 ppm2 3.534033 volume 20100000 weight 1.0 REMARK dnoe: 2.125792 position 3.651817 3.799782 ASSI { 1686 } ( attr rmsd >= 3.739782 and attr rmsd <= 3.859782 ) (( attr rmsd >= 3.611817 and attr rmsd <= 3.691817 ) and bondedto ( attr rmsd >= 50.40282 and attr rmsd <= 52.00282 )) 2.5 2.5 0.2 peak 1686 ppm1 3.799782 ppm2 3.651817 volume 82300000 weight 1.0 REMARK dnoe: 2.059603 position 3.800857 3.648567 ASSI { 1687 } ( attr rmsd >= 3.588567 and attr rmsd <= 3.708567 ) (( attr rmsd >= 3.760857 and attr rmsd <= 3.840857 ) and bondedto ( attr rmsd >= 50.40282 and attr rmsd <= 52.00282 )) 2.5 2.5 0.2 peak 1687 ppm1 3.648567 ppm2 3.800857 volume 99500000 weight 1.0 REMARK dnoe: 2.328911 position 3.930646 3.691489 ASSI { 1688 } ( attr rmsd >= 3.631489 and attr rmsd <= 3.751489 ) (( attr rmsd >= 3.890646 and attr rmsd <= 3.970646 ) and bondedto ( attr rmsd >= 50.42556 and attr rmsd <= 52.02556 )) 2.5 2.5 0.2 peak 1688 ppm1 3.691489 ppm2 3.930646 volume 47600000 weight 1.0 REMARK dnoe: 3.161233 position 3.810307 0.5851831 ASSI { 1689 } ( attr rmsd >= 0.5251831 and attr rmsd <= 0.6451831 ) (( attr rmsd >= 3.770307 and attr rmsd <= 3.850307 ) and bondedto ( attr rmsd >= 50.42556 and attr rmsd <= 52.02556 )) 3.6 3.6 1.4 peak 1689 ppm1 0.5851831 ppm2 3.810307 volume 7610000 weight 1.0 REMARK dnoe: 3.070667 position 3.528241 0.5873961 ASSI { 1690 } ( attr rmsd >= 0.5273961 and attr rmsd <= 0.6473961 ) (( attr rmsd >= 3.488241 and attr rmsd <= 3.568241 ) and bondedto ( attr rmsd >= 50.38028 and attr rmsd <= 51.98028 )) 3.6 3.6 1.4 peak 1690 ppm1 0.5873961 ppm2 3.528241 volume 9060000 weight 1.0 REMARK dnoe: 3.21794 position 3.530094 0.7723594 ASSI { 1691 } ( attr rmsd >= 0.7123594 and attr rmsd <= 0.8323594 ) (( attr rmsd >= 3.490094 and attr rmsd <= 3.570094 ) and bondedto ( attr rmsd >= 50.38028 and attr rmsd <= 51.98028 )) 3.6 3.6 1.4 peak 1691 ppm1 0.7723594 ppm2 3.530094 volume 6840000 weight 1.0 REMARK dnoe: 3.229051 position 3.810307 0.7701676 ASSI { 1692 } ( attr rmsd >= 0.7101676 and attr rmsd <= 0.8301676 ) (( attr rmsd >= 3.770307 and attr rmsd <= 3.850307 ) and bondedto ( attr rmsd >= 50.51590 and attr rmsd <= 52.11590 )) 3.6 3.6 1.4 peak 1692 ppm1 0.7701676 ppm2 3.810307 volume 6700000 weight 1.0 REMARK dnoe: 3.271062 position 3.806578 1.162156 ASSI { 1693 } ( attr rmsd >= 1.102156 and attr rmsd <= 1.222156 ) (( attr rmsd >= 3.766578 and attr rmsd <= 3.846578 ) and bondedto ( attr rmsd >= 50.38028 and attr rmsd <= 51.98028 )) 3.6 3.6 1.4 peak 1693 ppm1 1.162156 ppm2 3.806578 volume 6200000 weight 1.0 REMARK dnoe: 3.129816 position 3.650715 1.17756 ASSI { 1694 } ( attr rmsd >= 1.11756 and attr rmsd <= 1.23756 ) (( attr rmsd >= 3.610715 and attr rmsd <= 3.690715 ) and bondedto ( attr rmsd >= 50.38028 and attr rmsd <= 51.98028 )) 3.6 3.6 1.4 peak 1694 ppm1 1.17756 ppm2 3.650715 volume 8080001 weight 1.0 REMARK dnoe: 2.942544 position 3.530094 2.003384 ASSI { 1695 } ( attr rmsd >= 1.943384 and attr rmsd <= 2.063384 ) (( attr rmsd >= 3.490094 and attr rmsd <= 3.570094 ) and bondedto ( attr rmsd >= 50.35775 and attr rmsd <= 51.95775 )) 3.0 3.0 0.5999999 peak 1695 ppm1 2.003384 ppm2 3.530094 volume 11700000 weight 1.0 REMARK dnoe: 2.991367 position 3.669262 2.208176 ASSI { 1696 } ( attr rmsd >= 2.148176 and attr rmsd <= 2.268176 ) (( attr rmsd >= 3.629262 and attr rmsd <= 3.709262 ) and bondedto ( attr rmsd >= 50.38028 and attr rmsd <= 51.98028 )) 3.0 3.0 0.5999999 peak 1696 ppm1 2.208176 ppm2 3.669262 volume 10600000 weight 1.0 REMARK dnoe: 3.314324 position 3.806578 2.245619 ASSI { 1697 } ( attr rmsd >= 2.185619 and attr rmsd <= 2.305619 ) (( attr rmsd >= 3.766578 and attr rmsd <= 3.846578 ) and bondedto ( attr rmsd >= 50.40282 and attr rmsd <= 52.00282 )) 3.6 3.6 1.4 peak 1697 ppm1 2.245619 ppm2 3.806578 volume 5730000 weight 1.0 REMARK dnoe: 3.406549 position 3.929051 2.210388 ASSI { 1698 } ( attr rmsd >= 2.150388 and attr rmsd <= 2.270388 ) (( attr rmsd >= 3.889051 and attr rmsd <= 3.969051 ) and bondedto ( attr rmsd >= 50.38028 and attr rmsd <= 51.98028 )) 3.6 3.6 1.4 peak 1698 ppm1 2.210388 ppm2 3.929051 volume 4860000 weight 1.0 REMARK dnoe: 2.938374 position 3.929051 2.058444 ASSI { 1699 } ( attr rmsd >= 1.998444 and attr rmsd <= 2.118444 ) (( attr rmsd >= 3.889051 and attr rmsd <= 3.969051 ) and bondedto ( attr rmsd >= 50.42556 and attr rmsd <= 52.02556 )) 3.0 3.0 0.5999999 peak 1699 ppm1 2.058444 ppm2 3.929051 volume 11800000 weight 1.0 REMARK dnoe: 2.648603 position 3.925346 1.924093 ASSI { 1700 } ( attr rmsd >= 1.864093 and attr rmsd <= 1.984093 ) (( attr rmsd >= 3.885346 and attr rmsd <= 3.965346 ) and bondedto ( attr rmsd >= 50.35775 and attr rmsd <= 51.95775 )) 3.0 3.0 0.5999999 peak 1700 ppm1 1.924093 ppm2 3.925346 volume 22000000 weight 1.0 REMARK dnoe: 2.697799 position 3.79544 1.974748 ASSI { 1701 } ( attr rmsd >= 1.914748 and attr rmsd <= 2.034748 ) (( attr rmsd >= 3.75544 and attr rmsd <= 3.83544 ) and bondedto ( attr rmsd >= 50.49315 and attr rmsd <= 52.09315 )) 3.0 3.0 0.5999999 peak 1701 ppm1 1.974748 ppm2 3.79544 volume 19700000 weight 1.0 REMARK dnoe: 2.671343 position 3.799169 1.888862 ASSI { 1702 } ( attr rmsd >= 1.828862 and attr rmsd <= 1.948862 ) (( attr rmsd >= 3.759169 and attr rmsd <= 3.839169 ) and bondedto ( attr rmsd >= 50.35775 and attr rmsd <= 51.95775 )) 3.0 3.0 0.5999999 peak 1702 ppm1 1.888862 ppm2 3.799169 volume 20900000 weight 1.0 REMARK dnoe: 2.409621 position 3.665558 1.919689 ASSI { 1703 } ( attr rmsd >= 1.859689 and attr rmsd <= 1.979689 ) (( attr rmsd >= 3.625558 and attr rmsd <= 3.705558 ) and bondedto ( attr rmsd >= 50.49315 and attr rmsd <= 52.09315 )) 2.5 2.5 0.2 peak 1703 ppm1 1.919689 ppm2 3.665558 volume 38800000 weight 1.0 REMARK dnoe: 3.025623 position 3.691539 1.690665 ASSI { 1704 } ( attr rmsd >= 1.630665 and attr rmsd <= 1.750665 ) (( attr rmsd >= 3.651539 and attr rmsd <= 3.731539 ) and bondedto ( attr rmsd >= 50.38028 and attr rmsd <= 51.98028 )) 3.6 3.6 1.4 peak 1704 ppm1 1.690665 ppm2 3.691539 volume 9900000 weight 1.0 REMARK dnoe: 3.281734 position 3.927199 1.681858 ASSI { 1705 } ( attr rmsd >= 1.621858 and attr rmsd <= 1.741858 ) (( attr rmsd >= 3.887199 and attr rmsd <= 3.967199 ) and bondedto ( attr rmsd >= 50.38028 and attr rmsd <= 51.98028 )) 3.6 3.6 1.4 peak 1705 ppm1 1.681858 ppm2 3.927199 volume 6080000 weight 1.0 REMARK dnoe: 3.206327 position 3.819569 1.675263 ASSI { 1706 } ( attr rmsd >= 1.615263 and attr rmsd <= 1.735263 ) (( attr rmsd >= 3.779569 and attr rmsd <= 3.859569 ) and bondedto ( attr rmsd >= 50.35775 and attr rmsd <= 51.95775 )) 3.6 3.6 1.4 peak 1706 ppm1 1.675263 ppm2 3.819569 volume 6990000 weight 1.0 REMARK dnoe: 2.930154 position 7.350109 9.852543 ASSI { 1707 } ( attr rmsd >= 9.792542 and attr rmsd <= 9.912543 ) (( attr rmsd >= 7.310109 and attr rmsd <= 7.390109 ) and bondedto ( attr rmsd >= 114.0595 and attr rmsd <= 115.6595 )) 3.0 3.0 0.5999999 peak 1707 ppm1 9.852543 ppm2 7.350109 volume 12000000 weight 1.0 REMARK dnoe: 3.049711 position 7.308769 10.00756 ASSI { 1708 } ( attr rmsd >= 9.947559 and attr rmsd <= 10.06756 ) (( attr rmsd >= 7.268769 and attr rmsd <= 7.348769 ) and bondedto ( attr rmsd >= 113.8086 and attr rmsd <= 115.4086 )) 3.6 3.6 1.4 peak 1708 ppm1 10.00756 ppm2 7.308769 volume 9440000 weight 1.0 REMARK dnoe: 2.212772 position 7.350391 7.022092 ASSI { 1709 } ( attr rmsd >= 6.962092 and attr rmsd <= 7.082092 ) (( attr rmsd >= 7.310391 and attr rmsd <= 7.390391 ) and bondedto ( attr rmsd >= 113.8716 and attr rmsd <= 115.4716 )) 2.5 2.5 0.2 peak 1709 ppm1 7.022092 ppm2 7.350391 volume 64700000 weight 1.0 REMARK dnoe: 2.209934 position 7.309895 6.956077 ASSI { 1710 } ( attr rmsd >= 6.896077 and attr rmsd <= 7.016077 ) (( attr rmsd >= 7.269895 and attr rmsd <= 7.349895 ) and bondedto ( attr rmsd >= 113.8432 and attr rmsd <= 115.4431 )) 2.5 2.5 0.2 peak 1710 ppm1 6.956077 ppm2 7.309895 volume 65200000 weight 1.0 REMARK dnoe: 2.842455 position 7.34971 0.1697145 ASSI { 1711 } ( attr rmsd >= 0.1097145 and attr rmsd <= 0.2297145 ) (( attr rmsd >= 7.30971 and attr rmsd <= 7.38971 ) and bondedto ( attr rmsd >= 113.9013 and attr rmsd <= 115.5013 )) 3.0 3.0 0.5999999 peak 1711 ppm1 0.1697145 ppm2 7.34971 volume 14399999 weight 1.0 REMARK dnoe: 3.397292 position 7.3476 -0.0679445 ASSI { 1712 } ( attr rmsd >= -0.1279445 and attr rmsd <= -0.0079445 ) (( attr rmsd >= 7.3076 and attr rmsd <= 7.3876 ) and bondedto ( attr rmsd >= 113.9013 and attr rmsd <= 115.5013 )) 3.6 3.6 1.4 peak 1712 ppm1 -0.0679445 ppm2 7.3476 volume 4940000 weight 1.0 REMARK dnoe: 2.709383 position 7.349898 1.507657 ASSI { 1713 } ( attr rmsd >= 1.447657 and attr rmsd <= 1.567657 ) (( attr rmsd >= 7.309898 and attr rmsd <= 7.389898 ) and bondedto ( attr rmsd >= 114.0367 and attr rmsd <= 115.6367 )) 3.0 3.0 0.5999999 peak 1713 ppm1 1.507657 ppm2 7.349898 volume 19200000 weight 1.0 REMARK dnoe: 3.30008 position 7.318852 1.932363 ASSI { 1714 } ( attr rmsd >= 1.872363 and attr rmsd <= 1.992363 ) (( attr rmsd >= 7.278852 and attr rmsd <= 7.358852 ) and bondedto ( attr rmsd >= 113.8561 and attr rmsd <= 115.4561 )) 3.6 3.6 1.4 peak 1714 ppm1 1.932363 ppm2 7.318852 volume 5880000 weight 1.0 REMARK dnoe: 3.549142 position 7.309097 2.192021 ASSI { 1715 } ( attr rmsd >= 2.132021 and attr rmsd <= 2.252021 ) (( attr rmsd >= 7.269097 and attr rmsd <= 7.349097 ) and bondedto ( attr rmsd >= 113.7885 and attr rmsd <= 115.3885 )) 3.6 3.6 1.4 peak 1715 ppm1 2.192021 ppm2 7.309097 volume 3800000 weight 1.0 REMARK dnoe: 3.460857 position 6.882494 8.665621 ASSI { 1716 } ( attr rmsd >= 8.60562 and attr rmsd <= 8.725621 ) (( attr rmsd >= 6.842494 and attr rmsd <= 6.922494 ) and bondedto ( attr rmsd >= 117.2074 and attr rmsd <= 118.8074 )) 3.6 3.6 1.4 peak 1716 ppm1 8.665621 ppm2 6.882494 volume 4420000 weight 1.0 REMARK dnoe: 2.302284 position 6.882799 6.572745 ASSI { 1717 } ( attr rmsd >= 6.512745 and attr rmsd <= 6.632745 ) (( attr rmsd >= 6.842799 and attr rmsd <= 6.922799 ) and bondedto ( attr rmsd >= 117.2755 and attr rmsd <= 118.8755 )) 2.5 2.5 0.2 peak 1717 ppm1 6.572745 ppm2 6.882799 volume 51000000 weight 1.0 REMARK dnoe: 1.988092 position 6.743185 7.043789 ASSI { 1718 } ( attr rmsd >= 6.983789 and attr rmsd <= 7.103789 ) (( attr rmsd >= 6.703185 and attr rmsd <= 6.783185 ) and bondedto ( attr rmsd >= 117.3890 and attr rmsd <= 118.9890 )) 2.5 2.5 0.2 peak 1718 ppm1 7.043789 ppm2 6.743185 volume 123000000 weight 1.0 REMARK dnoe: 2.591045 position 6.743349 7.18089 ASSI { 1719 } ( attr rmsd >= 7.12089 and attr rmsd <= 7.24089 ) (( attr rmsd >= 6.703349 and attr rmsd <= 6.783349 ) and bondedto ( attr rmsd >= 117.2755 and attr rmsd <= 118.8755 )) 3.0 3.0 0.5999999 peak 1719 ppm1 7.18089 ppm2 6.743349 volume 25099998 weight 1.0 REMARK dnoe: 2.010501 position 6.677482 6.848235 ASSI { 1720 } ( attr rmsd >= 6.788235 and attr rmsd <= 6.908235 ) (( attr rmsd >= 6.637482 and attr rmsd <= 6.717482 ) and bondedto ( attr rmsd >= 117.1376 and attr rmsd <= 118.7377 )) 2.5 2.5 0.2 peak 1720 ppm1 6.848235 ppm2 6.677482 volume 115000000 weight 1.0 REMARK dnoe: 1.96236 position 6.739879 6.886775 ASSI { 1721 } ( attr rmsd >= 6.826775 and attr rmsd <= 6.946775 ) (( attr rmsd >= 6.699879 and attr rmsd <= 6.779879 ) and bondedto ( attr rmsd >= 117.3662 and attr rmsd <= 118.9662 )) 2.5 2.5 0.2 peak 1721 ppm1 6.886775 ppm2 6.739879 volume 133000000 weight 1.0 REMARK dnoe: 2.126654 position 6.56127 6.723122 ASSI { 1722 } ( attr rmsd >= 6.663122 and attr rmsd <= 6.783122 ) (( attr rmsd >= 6.52127 and attr rmsd <= 6.60127 ) and bondedto ( attr rmsd >= 117.3435 and attr rmsd <= 118.9435 )) 2.5 2.5 0.2 peak 1722 ppm1 6.723122 ppm2 6.56127 volume 82100000 weight 1.0 REMARK dnoe: 2.057883 position 6.73948 6.592832 ASSI { 1724 } ( attr rmsd >= 6.532832 and attr rmsd <= 6.652832 ) (( attr rmsd >= 6.69948 and attr rmsd <= 6.77948 ) and bondedto ( attr rmsd >= 117.3433 and attr rmsd <= 118.9433 )) 2.5 2.5 0.2 peak 1724 ppm1 6.592832 ppm2 6.73948 volume 100000000 weight 1.0 REMARK dnoe: 3.487669 position 6.884112 4.982965 ASSI { 1725 } ( attr rmsd >= 4.922965 and attr rmsd <= 5.042965 ) (( attr rmsd >= 6.844112 and attr rmsd <= 6.924112 ) and bondedto ( attr rmsd >= 117.1486 and attr rmsd <= 118.7486 )) 3.6 3.6 1.4 peak 1725 ppm1 4.982965 ppm2 6.884112 volume 4220000 weight 1.0 REMARK dnoe: 3.428044 position 6.886457 3.992092 ASSI { 1726 } ( attr rmsd >= 3.932092 and attr rmsd <= 4.052092 ) (( attr rmsd >= 6.846457 and attr rmsd <= 6.926457 ) and bondedto ( attr rmsd >= 117.1497 and attr rmsd <= 118.7497 )) 3.6 3.6 1.4 peak 1726 ppm1 3.992092 ppm2 6.886457 volume 4680000 weight 1.0 REMARK dnoe: 2.566101 position 6.678302 3.720727 ASSI { 1727 } ( attr rmsd >= 3.660727 and attr rmsd <= 3.780727 ) (( attr rmsd >= 6.638302 and attr rmsd <= 6.718302 ) and bondedto ( attr rmsd >= 117.2527 and attr rmsd <= 118.8527 )) 3.0 3.0 0.5999999 peak 1727 ppm1 3.720727 ppm2 6.678302 volume 26600000 weight 1.0 REMARK dnoe: 2.955311 position 6.561387 3.731768 ASSI { 1728 } ( attr rmsd >= 3.671768 and attr rmsd <= 3.791768 ) (( attr rmsd >= 6.521387 and attr rmsd <= 6.601387 ) and bondedto ( attr rmsd >= 117.3662 and attr rmsd <= 118.9662 )) 3.0 3.0 0.5999999 peak 1728 ppm1 3.731768 ppm2 6.561387 volume 11400000 weight 1.0 REMARK dnoe: 3.64284 position 6.743794 3.177223 ASSI { 1729 } ( attr rmsd >= 3.117223 and attr rmsd <= 3.237223 ) (( attr rmsd >= 6.703794 and attr rmsd <= 6.783794 ) and bondedto ( attr rmsd >= 117.3662 and attr rmsd <= 118.9662 )) 4.2 4.2 1.8 peak 1729 ppm1 3.177223 ppm2 6.743794 volume 3250000 weight 1.0 REMARK dnoe: 3.010607 position 6.743794 2.958511 ASSI { 1730 } ( attr rmsd >= 2.898511 and attr rmsd <= 3.018511 ) (( attr rmsd >= 6.703794 and attr rmsd <= 6.783794 ) and bondedto ( attr rmsd >= 117.3890 and attr rmsd <= 118.9890 )) 3.6 3.6 1.4 peak 1730 ppm1 2.958511 ppm2 6.743794 volume 10200000 weight 1.0 REMARK dnoe: 3.136974 position 6.690003 2.664676 ASSI { 1731 } ( attr rmsd >= 2.604676 and attr rmsd <= 2.724676 ) (( attr rmsd >= 6.650003 and attr rmsd <= 6.730003 ) and bondedto ( attr rmsd >= 117.1392 and attr rmsd <= 118.7392 )) 3.6 3.6 1.4 peak 1731 ppm1 2.664676 ppm2 6.690003 volume 7970000 weight 1.0 REMARK dnoe: 3.349323 position 6.673636 2.909896 ASSI { 1732 } ( attr rmsd >= 2.849896 and attr rmsd <= 2.969896 ) (( attr rmsd >= 6.633636 and attr rmsd <= 6.713636 ) and bondedto ( attr rmsd >= 117.1392 and attr rmsd <= 118.7392 )) 3.6 3.6 1.4 peak 1732 ppm1 2.909896 ppm2 6.673636 volume 5380000 weight 1.0 REMARK dnoe: 2.691012 position 6.885003 2.085297 ASSI { 1733 } ( attr rmsd >= 2.025297 and attr rmsd <= 2.145297 ) (( attr rmsd >= 6.845003 and attr rmsd <= 6.925003 ) and bondedto ( attr rmsd >= 117.1392 and attr rmsd <= 118.7392 )) 3.0 3.0 0.5999999 peak 1733 ppm1 2.085297 ppm2 6.885003 volume 20000000 weight 1.0 REMARK dnoe: 2.350816 position 6.885003 1.866713 ASSI { 1734 } ( attr rmsd >= 1.806713 and attr rmsd <= 1.926713 ) (( attr rmsd >= 6.845003 and attr rmsd <= 6.925003 ) and bondedto ( attr rmsd >= 117.1473 and attr rmsd <= 118.7473 )) 2.5 2.5 0.2 peak 1734 ppm1 1.866713 ppm2 6.885003 volume 45000000 weight 1.0 REMARK dnoe: 2.849088 position 6.885003 1.136592 ASSI { 1735 } ( attr rmsd >= 1.076592 and attr rmsd <= 1.196592 ) (( attr rmsd >= 6.845003 and attr rmsd <= 6.925003 ) and bondedto ( attr rmsd >= 117.1090 and attr rmsd <= 118.7090 )) 3.0 3.0 0.5999999 peak 1735 ppm1 1.136592 ppm2 6.885003 volume 14200000 weight 1.0 REMARK dnoe: 2.972957 position 6.88988 1.022027 ASSI { 1736 } ( attr rmsd >= 0.962027 and attr rmsd <= 1.082027 ) (( attr rmsd >= 6.84988 and attr rmsd <= 6.92988 ) and bondedto ( attr rmsd >= 117.1090 and attr rmsd <= 118.7090 )) 3.0 3.0 0.5999999 peak 1736 ppm1 1.022027 ppm2 6.88988 volume 11000000 weight 1.0 REMARK dnoe: 3.010607 position 6.882565 0.7303183 ASSI { 1737 } ( attr rmsd >= 0.6703183 and attr rmsd <= 0.7903183 ) (( attr rmsd >= 6.842565 and attr rmsd <= 6.922565 ) and bondedto ( attr rmsd >= 117.1619 and attr rmsd <= 118.7619 )) 3.6 3.6 1.4 peak 1737 ppm1 0.7303183 ppm2 6.882565 volume 10200000 weight 1.0 REMARK dnoe: 2.895048 position 6.885003 0.1114116 ASSI { 1738 } ( attr rmsd >= 0.0514116 and attr rmsd <= 0.1714116 ) (( attr rmsd >= 6.845003 and attr rmsd <= 6.925003 ) and bondedto ( attr rmsd >= 117.1847 and attr rmsd <= 118.7847 )) 3.0 3.0 0.5999999 peak 1738 ppm1 0.1114116 ppm2 6.885003 volume 12899999 weight 1.0 REMARK dnoe: 3.277258 position 6.882565 -0.1914253 ASSI { 1739 } ( attr rmsd >= -0.2514253 and attr rmsd <= -0.1314253 ) (( attr rmsd >= 6.842565 and attr rmsd <= 6.922565 ) and bondedto ( attr rmsd >= 117.1392 and attr rmsd <= 118.7392 )) 3.6 3.6 1.4 peak 1739 ppm1 -0.1914253 ppm2 6.882565 volume 6130000 weight 1.0 REMARK dnoe: 2.567712 position 6.680366 0.6648183 ASSI { 1741 } ( attr rmsd >= 0.4736041 and attr rmsd <= 0.5936041 ) (( attr rmsd >= 6.520988 and attr rmsd <= 6.600988 ) and bondedto ( attr rmsd >= 117.3890 and attr rmsd <= 118.9890 )) 3.0 3.0 0.5999999 peak 1741 ppm1 0.5336041 ppm2 6.560988 volume 18200000 weight 1.0 REMARK dnoe: 2.816956 position 6.560988 1.008837 ASSI { 1742 } ( attr rmsd >= 0.948837 and attr rmsd <= 1.068837 ) (( attr rmsd >= 6.520988 and attr rmsd <= 6.600988 ) and bondedto ( attr rmsd >= 117.3662 and attr rmsd <= 118.9662 )) 3.0 3.0 0.5999999 peak 1742 ppm1 1.008837 ppm2 6.560988 volume 15200000 weight 1.0 REMARK dnoe: 4.383861 position 7.235585 9.125988 ASSI { 1743 } ( attr rmsd >= 9.065988 and attr rmsd <= 9.185988 ) (( attr rmsd >= 7.195585 and attr rmsd <= 7.275585 ) and bondedto ( attr rmsd >= 118.4221 and attr rmsd <= 120.0221 )) 4.2 4.2 1.8 peak 1743 ppm1 9.125988 ppm2 7.235585 volume 1070000 weight 1.0 REMARK dnoe: 2.762197 position 7.233499 6.934788 ASSI { 1744 } ( attr rmsd >= 6.874788 and attr rmsd <= 6.994788 ) (( attr rmsd >= 7.193499 and attr rmsd <= 7.273499 ) and bondedto ( attr rmsd >= 118.4617 and attr rmsd <= 120.0617 )) 3.0 3.0 0.5999999 peak 1744 ppm1 6.934788 ppm2 7.233499 volume 17100000 weight 1.0 REMARK dnoe: 3.474082 position 7.233264 6.570318 ASSI { 1745 } ( attr rmsd >= 6.510318 and attr rmsd <= 6.630318 ) (( attr rmsd >= 7.193264 and attr rmsd <= 7.273264 ) and bondedto ( attr rmsd >= 118.4182 and attr rmsd <= 120.0182 )) 3.6 3.6 1.4 peak 1745 ppm1 6.570318 ppm2 7.233264 volume 4320000 weight 1.0 REMARK dnoe: 3.338043 position 7.232983 6.139296 ASSI { 1746 } ( attr rmsd >= 6.079296 and attr rmsd <= 6.199296 ) (( attr rmsd >= 7.192983 and attr rmsd <= 7.272983 ) and bondedto ( attr rmsd >= 118.4411 and attr rmsd <= 120.0412 )) 3.6 3.6 1.4 peak 1746 ppm1 6.139296 ppm2 7.232983 volume 5490000 weight 1.0 REMARK dnoe: 3.138947 position 7.233709 2.975224 ASSI { 1747 } ( attr rmsd >= 2.915224 and attr rmsd <= 3.035224 ) (( attr rmsd >= 7.193709 and attr rmsd <= 7.273709 ) and bondedto ( attr rmsd >= 118.3876 and attr rmsd <= 119.9875 )) 3.6 3.6 1.4 peak 1747 ppm1 2.975224 ppm2 7.233709 volume 7940001 weight 1.0 REMARK dnoe: 3.385963 position 7.232819 2.785084 ASSI { 1748 } ( attr rmsd >= 2.725084 and attr rmsd <= 2.845084 ) (( attr rmsd >= 7.192819 and attr rmsd <= 7.272819 ) and bondedto ( attr rmsd >= 118.5238 and attr rmsd <= 120.1238 )) 3.6 3.6 1.4 peak 1748 ppm1 2.785084 ppm2 7.232819 volume 5040000 weight 1.0 REMARK dnoe: 3.411244 position 7.234437 1.425401 ASSI { 1749 } ( attr rmsd >= 1.365401 and attr rmsd <= 1.485401 ) (( attr rmsd >= 7.194437 and attr rmsd <= 7.274437 ) and bondedto ( attr rmsd >= 118.4783 and attr rmsd <= 120.0783 )) 3.6 3.6 1.4 peak 1749 ppm1 1.425401 ppm2 7.234437 volume 4820000 weight 1.0 REMARK dnoe: 3.218725 position 7.234272 1.325917 ASSI { 1750 } ( attr rmsd >= 1.265917 and attr rmsd <= 1.385917 ) (( attr rmsd >= 7.194272 and attr rmsd <= 7.274272 ) and bondedto ( attr rmsd >= 118.4783 and attr rmsd <= 120.0783 )) 3.6 3.6 1.4 peak 1750 ppm1 1.325917 ppm2 7.234272 volume 6830001 weight 1.0 REMARK dnoe: 2.829504 position 7.173587 6.800974 ASSI { 1751 } ( attr rmsd >= 6.740974 and attr rmsd <= 6.860974 ) (( attr rmsd >= 7.133587 and attr rmsd <= 7.213587 ) and bondedto ( attr rmsd >= 121.1416 and attr rmsd <= 122.7416 )) 3.0 3.0 0.5999999 peak 1751 ppm1 6.800974 ppm2 7.173587 volume 14800000 weight 1.0 REMARK dnoe: 2.756849 position 6.935277 7.235348 ASSI { 1752 } ( attr rmsd >= 7.175348 and attr rmsd <= 7.295348 ) (( attr rmsd >= 6.895277 and attr rmsd <= 6.975277 ) and bondedto ( attr rmsd >= 121.0983 and attr rmsd <= 122.6983 )) 3.0 3.0 0.5999999 peak 1752 ppm1 7.235348 ppm2 6.935277 volume 17300000 weight 1.0 REMARK dnoe: 3.024097 position 6.942922 6.593304 ASSI { 1753 } ( attr rmsd >= 6.533304 and attr rmsd <= 6.653304 ) (( attr rmsd >= 6.902922 and attr rmsd <= 6.982922 ) and bondedto ( attr rmsd >= 121.0966 and attr rmsd <= 122.6966 )) 3.6 3.6 1.4 peak 1753 ppm1 6.593304 ppm2 6.942922 volume 9930000 weight 1.0 REMARK dnoe: 2.898805 position 6.815477 7.170686 ASSI { 1754 } ( attr rmsd >= 7.110686 and attr rmsd <= 7.230686 ) (( attr rmsd >= 6.775477 and attr rmsd <= 6.855477 ) and bondedto ( attr rmsd >= 121.0683 and attr rmsd <= 122.6684 )) 3.0 3.0 0.5999999 peak 1754 ppm1 7.170686 ppm2 6.815477 volume 12800001 weight 1.0 REMARK dnoe: 2.914185 position 6.83079 7.02134 ASSI { 1755 } ( attr rmsd >= 6.96134 and attr rmsd <= 7.08134 ) (( attr rmsd >= 6.79079 and attr rmsd <= 6.87079 ) and bondedto ( attr rmsd >= 121.0922 and attr rmsd <= 122.6922 )) 3.0 3.0 0.5999999 peak 1755 ppm1 7.02134 ppm2 6.83079 volume 12400000 weight 1.0 REMARK dnoe: 2.845758 position 7.183975 1.782932 ASSI { 1756 } ( attr rmsd >= 1.722932 and attr rmsd <= 1.842932 ) (( attr rmsd >= 7.143975 and attr rmsd <= 7.223975 ) and bondedto ( attr rmsd >= 121.0736 and attr rmsd <= 122.6736 )) 3.0 3.0 0.5999999 peak 1756 ppm1 1.782932 ppm2 7.183975 volume 14300001 weight 1.0 REMARK dnoe: 3.348286 position 6.815289 1.799882 ASSI { 1757 } ( attr rmsd >= 1.739882 and attr rmsd <= 1.859882 ) (( attr rmsd >= 6.775289 and attr rmsd <= 6.855289 ) and bondedto ( attr rmsd >= 121.0605 and attr rmsd <= 122.6605 )) 3.6 3.6 1.4 peak 1757 ppm1 1.799882 ppm2 6.815289 volume 0.539e+07 weight 1.0 REMARK dnoe: 3.069538 position 6.820449 1.501341 ASSI { 1758 } ( attr rmsd >= 1.441341 and attr rmsd <= 1.561341 ) (( attr rmsd >= 6.780449 and attr rmsd <= 6.860449 ) and bondedto ( attr rmsd >= 121.0821 and attr rmsd <= 122.6821 )) 3.6 3.6 1.4 peak 1758 ppm1 1.501341 ppm2 6.820449 volume 9080000 weight 1.0 REMARK dnoe: 3.314324 position 6.935324 1.886757 ASSI { 1759 } ( attr rmsd >= 1.826757 and attr rmsd <= 1.946757 ) (( attr rmsd >= 6.895324 and attr rmsd <= 6.975324 ) and bondedto ( attr rmsd >= 121.0336 and attr rmsd <= 122.6336 )) 3.6 3.6 1.4 peak 1759 ppm1 1.886757 ppm2 6.935324 volume 5730000 weight 1.0 REMARK dnoe: 4.370351 position 6.935324 2.21215 ASSI { 1760 } ( attr rmsd >= 2.15215 and attr rmsd <= 2.27215 ) (( attr rmsd >= 6.895324 and attr rmsd <= 6.975324 ) and bondedto ( attr rmsd >= 121.1392 and attr rmsd <= 122.7392 )) 4.2 4.2 1.8 peak 1760 ppm1 2.21215 ppm2 6.935324 volume 1090000 weight 1.0 REMARK dnoe: 2.508249 position 7.040937 7.345445 ASSI { 1761 } ( attr rmsd >= 7.285445 and attr rmsd <= 7.405445 ) (( attr rmsd >= 7.000937 and attr rmsd <= 7.080937 ) and bondedto ( attr rmsd >= 123.5703 and attr rmsd <= 125.1703 )) 3.0 3.0 0.5999999 peak 1761 ppm1 7.345445 ppm2 7.040937 volume 30500000 weight 1.0 REMARK dnoe: 2.555016 position 6.95692 7.299816 ASSI { 1762 } ( attr rmsd >= 7.239816 and attr rmsd <= 7.359816 ) (( attr rmsd >= 6.91692 and attr rmsd <= 6.99692 ) and bondedto ( attr rmsd >= 123.7313 and attr rmsd <= 125.3313 )) 3.0 3.0 0.5999999 peak 1762 ppm1 7.299816 ppm2 6.95692 volume 27300000 weight 1.0 REMARK dnoe: 2.445584 position 7.031933 6.818139 ASSI { 1763 } ( attr rmsd >= 6.758139 and attr rmsd <= 6.878139 ) (( attr rmsd >= 6.991933 and attr rmsd <= 7.071933 ) and bondedto ( attr rmsd >= 123.5929 and attr rmsd <= 125.1929 )) 2.5 2.5 0.2 peak 1763 ppm1 6.818139 ppm2 7.031933 volume 35500000 weight 1.0 REMARK dnoe: 3.031263 position 6.955654 2.189679 ASSI { 1765 } ( attr rmsd >= 1.890258 and attr rmsd <= 2.010258 ) (( attr rmsd >= 6.916405 and attr rmsd <= 6.996405 ) and bondedto ( attr rmsd >= 123.6707 and attr rmsd <= 125.2708 )) 3.0 3.0 0.5999999 peak 1765 ppm1 1.950258 ppm2 6.956405 volume 14600000 weight 1.0 REMARK dnoe: 2.955311 position 7.040164 1.502867 ASSI { 1766 } ( attr rmsd >= 1.442867 and attr rmsd <= 1.562867 ) (( attr rmsd >= 7.000164 and attr rmsd <= 7.080164 ) and bondedto ( attr rmsd >= 123.5248 and attr rmsd <= 125.1248 )) 3.0 3.0 0.5999999 peak 1766 ppm1 1.502867 ppm2 7.040164 volume 11400000 weight 1.0 REMARK dnoe: 2.982062 position 6.628145 9.853853 ASSI { 1767 } ( attr rmsd >= 9.793853 and attr rmsd <= 9.913854 ) (( attr rmsd >= 6.588145 and attr rmsd <= 6.668145 ) and bondedto ( attr rmsd >= 124.9974 and attr rmsd <= 126.5974 )) 3.0 3.0 0.5999999 peak 1767 ppm1 9.853853 ppm2 6.628145 volume 10800000 weight 1.0 REMARK dnoe: 2.795897 position 7.306096 10.02045 ASSI { 1768 } ( attr rmsd >= 9.960449 and attr rmsd <= 10.08045 ) (( attr rmsd >= 7.266096 and attr rmsd <= 7.346096 ) and bondedto ( attr rmsd >= 127.5876 and attr rmsd <= 129.1876 )) 3.0 3.0 0.5999999 peak 1768 ppm1 10.02045 ppm2 7.306096 volume 15899999 weight 1.0 REMARK dnoe: 3.214815 position 7.305064 8.265964 ASSI { 1769 } ( attr rmsd >= 8.205963 and attr rmsd <= 8.325964 ) (( attr rmsd >= 7.265064 and attr rmsd <= 7.345064 ) and bondedto ( attr rmsd >= 127.4353 and attr rmsd <= 129.0353 )) 3.6 3.6 1.4 peak 1769 ppm1 8.265964 ppm2 7.305064 volume 6880000 weight 1.0 REMARK dnoe: 2.353438 position 6.692113 6.849094 ASSI { 1770 } ( attr rmsd >= 6.789094 and attr rmsd <= 6.909094 ) (( attr rmsd >= 6.652113 and attr rmsd <= 6.732113 ) and bondedto ( attr rmsd >= 127.4333 and attr rmsd <= 129.0334 )) 2.5 2.5 0.2 peak 1770 ppm1 6.849094 ppm2 6.692113 volume 44700000 weight 1.0 REMARK dnoe: 3.252107 position 7.308207 4.123994 ASSI { 1771 } ( attr rmsd >= 4.063994 and attr rmsd <= 4.183994 ) (( attr rmsd >= 7.268207 and attr rmsd <= 7.348207 ) and bondedto ( attr rmsd >= 127.4513 and attr rmsd <= 129.0513 )) 3.6 3.6 1.4 peak 1771 ppm1 4.123994 ppm2 7.308207 volume 6420000 weight 1.0 REMARK dnoe: 3.129171 position 7.308207 2.985665 ASSI { 1772 } ( attr rmsd >= 2.925665 and attr rmsd <= 3.045665 ) (( attr rmsd >= 7.268207 and attr rmsd <= 7.348207 ) and bondedto ( attr rmsd >= 127.4060 and attr rmsd <= 129.0060 )) 3.6 3.6 1.4 peak 1772 ppm1 2.985665 ppm2 7.308207 volume 8090000 weight 1.0 REMARK dnoe: 3.466105 position 7.305908 2.830949 ASSI { 1773 } ( attr rmsd >= 2.770949 and attr rmsd <= 2.890949 ) (( attr rmsd >= 7.265908 and attr rmsd <= 7.345908 ) and bondedto ( attr rmsd >= 127.5648 and attr rmsd <= 129.1648 )) 3.6 3.6 1.4 peak 1773 ppm1 2.830949 ppm2 7.305908 volume 4380000 weight 1.0 REMARK dnoe: 3.196495 position 6.694247 0.4974499 ASSI { 1777 } ( attr rmsd >= 1.20886 and attr rmsd <= 1.32886 ) (( attr rmsd >= 6.654247 and attr rmsd <= 6.734247 ) and bondedto ( attr rmsd >= 127.5876 and attr rmsd <= 129.1876 )) 3.6 3.6 1.4 peak 1777 ppm1 1.26886 ppm2 6.694247 volume 5870000 weight 1.0 REMARK dnoe: 3.359812 position 6.438726 6.595474 ASSI { 1778 } ( attr rmsd >= 6.535474 and attr rmsd <= 6.655474 ) (( attr rmsd >= 6.398726 and attr rmsd <= 6.478726 ) and bondedto ( attr rmsd >= 128.5634 and attr rmsd <= 130.1634 )) 3.6 3.6 1.4 peak 1778 ppm1 6.595474 ppm2 6.438726 volume 5280000 weight 1.0 REMARK dnoe: 2.955311 position 6.438726 6.745743 ASSI { 1779 } ( attr rmsd >= 6.685743 and attr rmsd <= 6.805743 ) (( attr rmsd >= 6.398726 and attr rmsd <= 6.478726 ) and bondedto ( attr rmsd >= 128.5181 and attr rmsd <= 130.1181 )) 3.0 3.0 0.5999999 peak 1779 ppm1 6.745743 ppm2 6.438726 volume 11400000 weight 1.0 REMARK dnoe: 3.238792 position 6.436663 6.871673 ASSI { 1780 } ( attr rmsd >= 6.811673 and attr rmsd <= 6.931673 ) (( attr rmsd >= 6.396663 and attr rmsd <= 6.476663 ) and bondedto ( attr rmsd >= 128.5408 and attr rmsd <= 130.1409 )) 3.6 3.6 1.4 peak 1780 ppm1 6.871673 ppm2 6.436663 volume 6580000 weight 1.0 REMARK dnoe: 3.152322 position 6.433966 3.25675 ASSI { 1781 } ( attr rmsd >= 3.19675 and attr rmsd <= 3.31675 ) (( attr rmsd >= 6.393966 and attr rmsd <= 6.473966 ) and bondedto ( attr rmsd >= 128.7224 and attr rmsd <= 130.3224 )) 3.6 3.6 1.4 peak 1781 ppm1 3.25675 ppm2 6.433966 volume 7740000 weight 1.0 REMARK dnoe: 3.656084 position 6.85595 9.223646 ASSI { 1782 } ( attr rmsd >= 9.163646 and attr rmsd <= 9.283647 ) (( attr rmsd >= 6.81595 and attr rmsd <= 6.89595 ) and bondedto ( attr rmsd >= 130.2204 and attr rmsd <= 131.8204 )) 4.2 4.2 1.8 peak 1782 ppm1 9.223646 ppm2 6.85595 volume 3180000 weight 1.0 REMARK dnoe: 3.949866 position 6.759365 9.239093 ASSI { 1783 } ( attr rmsd >= 9.179092 and attr rmsd <= 9.299093 ) (( attr rmsd >= 6.719365 and attr rmsd <= 6.799365 ) and bondedto ( attr rmsd >= 130.3564 and attr rmsd <= 131.9564 )) 4.2 4.2 1.8 peak 1783 ppm1 9.239093 ppm2 6.759365 volume 2000000 weight 1.0 REMARK dnoe: 2.301533 position 6.761991 6.878139 ASSI { 1784 } ( attr rmsd >= 6.818139 and attr rmsd <= 6.938139 ) (( attr rmsd >= 6.721991 and attr rmsd <= 6.801991 ) and bondedto ( attr rmsd >= 130.1749 and attr rmsd <= 131.7749 )) 2.5 2.5 0.2 peak 1784 ppm1 6.878139 ppm2 6.761991 volume 51099996 weight 1.0 REMARK dnoe: 2.652637 position 6.760584 6.44166 ASSI { 1785 } ( attr rmsd >= 6.38166 and attr rmsd <= 6.50166 ) (( attr rmsd >= 6.720584 and attr rmsd <= 6.800584 ) and bondedto ( attr rmsd >= 130.2884 and attr rmsd <= 131.8884 )) 3.0 3.0 0.5999999 peak 1785 ppm1 6.44166 ppm2 6.760584 volume 21800000 weight 1.0 REMARK dnoe: 2.388545 position 6.855528 6.700888 ASSI { 1786 } ( attr rmsd >= 6.640888 and attr rmsd <= 6.760888 ) (( attr rmsd >= 6.815528 and attr rmsd <= 6.895528 ) and bondedto ( attr rmsd >= 130.0613 and attr rmsd <= 131.6613 )) 2.5 2.5 0.2 peak 1786 ppm1 6.700888 ppm2 6.855528 volume 40900000 weight 1.0 REMARK dnoe: 3.267558 position 6.764711 -0.1922631 ASSI { 1787 } ( attr rmsd >= -0.2522631 and attr rmsd <= -0.1322631 ) (( attr rmsd >= 6.724711 and attr rmsd <= 6.804711 ) and bondedto ( attr rmsd >= 130.2350 and attr rmsd <= 131.8350 )) 3.6 3.6 1.4 peak 1787 ppm1 -0.1922631 ppm2 6.764711 volume 6240000 weight 1.0 REMARK dnoe: 3.148267 position 6.76246 0.4062572 ASSI { 1788 } ( attr rmsd >= 0.3462572 and attr rmsd <= 0.4662572 ) (( attr rmsd >= 6.72246 and attr rmsd <= 6.80246 ) and bondedto ( attr rmsd >= 130.2330 and attr rmsd <= 131.8331 )) 3.6 3.6 1.4 peak 1788 ppm1 0.4062572 ppm2 6.76246 volume 0.78e+07 weight 1.0 REMARK dnoe: 3.15029 position 6.859327 0.513669 ASSI { 1794 } ( attr rmsd >= 6.683359 and attr rmsd <= 6.803359 ) (( attr rmsd >= 7.007245 and attr rmsd <= 7.087245 ) and bondedto ( attr rmsd >= 132.6034 and attr rmsd <= 134.2034 )) 2.5 2.5 0.2 peak 1794 ppm1 6.743359 ppm2 7.047245 volume 87600000 weight 1.0 REMARK dnoe: 2.152311 position 6.733594 6.568428 ASSI { 1795 } ( attr rmsd >= 6.508428 and attr rmsd <= 6.628428 ) (( attr rmsd >= 6.693594 and attr rmsd <= 6.773594 ) and bondedto ( attr rmsd >= 132.2378 and attr rmsd <= 133.8378 )) 2.5 2.5 0.2 peak 1795 ppm1 6.568428 ppm2 6.733594 volume 76400000 weight 1.0 REMARK dnoe: 2.533808 position 6.574401 6.8828 ASSI { 1796 } ( attr rmsd >= 6.8228 and attr rmsd <= 6.9428 ) (( attr rmsd >= 6.534401 and attr rmsd <= 6.614401 ) and bondedto ( attr rmsd >= 132.4901 and attr rmsd <= 134.0901 )) 3.0 3.0 0.5999999 peak 1796 ppm1 6.8828 ppm2 6.574401 volume 28700000 weight 1.0 REMARK dnoe: 2.951012 position 7.049004 4.483651 ASSI { 1797 } ( attr rmsd >= 4.423651 and attr rmsd <= 4.543651 ) (( attr rmsd >= 7.009004 and attr rmsd <= 7.089004 ) and bondedto ( attr rmsd >= 132.6489 and attr rmsd <= 134.2489 )) 3.0 3.0 0.5999999 peak 1797 ppm1 4.483651 ppm2 7.049004 volume 11500000 weight 1.0 REMARK dnoe: 3.279043 position 6.733078 4.357635 ASSI { 1798 } ( attr rmsd >= 4.297635 and attr rmsd <= 4.417635 ) (( attr rmsd >= 6.693078 and attr rmsd <= 6.773078 ) and bondedto ( attr rmsd >= 132.2402 and attr rmsd <= 133.8403 )) 3.6 3.6 1.4 peak 1798 ppm1 4.357635 ppm2 6.733078 volume 6110000 weight 1.0 REMARK dnoe: 3.754849 position 6.569125 4.990721 ASSI { 1799 } ( attr rmsd >= 4.930721 and attr rmsd <= 5.050721 ) (( attr rmsd >= 6.529125 and attr rmsd <= 6.609125 ) and bondedto ( attr rmsd >= 132.4301 and attr rmsd <= 134.0301 )) 4.2 4.2 1.8 peak 1799 ppm1 4.990721 ppm2 6.569125 volume 2710000 weight 1.0 REMARK dnoe: 2.764899 position 7.047057 3.199457 ASSI { 1800 } ( attr rmsd >= 3.139457 and attr rmsd <= 3.259457 ) (( attr rmsd >= 7.007057 and attr rmsd <= 7.087057 ) and bondedto ( attr rmsd >= 132.6489 and attr rmsd <= 134.2489 )) 3.0 3.0 0.5999999 peak 1800 ppm1 3.199457 ppm2 7.047057 volume 17000000 weight 1.0 REMARK dnoe: 2.743789 position 7.046682 2.969532 ASSI { 1801 } ( attr rmsd >= 2.909532 and attr rmsd <= 3.029532 ) (( attr rmsd >= 7.006682 and attr rmsd <= 7.086682 ) and bondedto ( attr rmsd >= 132.6034 and attr rmsd <= 134.2034 )) 3.0 3.0 0.5999999 peak 1801 ppm1 2.969532 ppm2 7.046682 volume 17800000 weight 1.0 REMARK dnoe: 2.351687 position 6.925828 3.292325 ASSI { 1803 } ( attr rmsd >= 3.073571 and attr rmsd <= 3.193571 ) (( attr rmsd >= 6.887961 and attr rmsd <= 6.967961 ) and bondedto ( attr rmsd >= 132.4426 and attr rmsd <= 134.0426 )) 2.5 2.5 0.2 peak 1803 ppm1 3.133571 ppm2 6.927961 volume 37800000 weight 1.0 REMARK dnoe: 2.883976 position 6.857052 3.734497 ASSI { 1806 } ( attr rmsd >= 3.932307 and attr rmsd <= 4.052307 ) (( attr rmsd >= 6.537707 and attr rmsd <= 6.617707 ) and bondedto ( attr rmsd >= 132.4450 and attr rmsd <= 134.0450 )) 3.6 3.6 1.4 peak 1806 ppm1 3.992307 ppm2 6.577707 volume 8590000 weight 1.0 REMARK dnoe: 2.991367 position 6.734579 2.845728 ASSI { 1807 } ( attr rmsd >= 2.785728 and attr rmsd <= 2.905728 ) (( attr rmsd >= 6.694579 and attr rmsd <= 6.774579 ) and bondedto ( attr rmsd >= 132.3538 and attr rmsd <= 133.9538 )) 3.0 3.0 0.5999999 peak 1807 ppm1 2.845728 ppm2 6.734579 volume 10600000 weight 1.0 REMARK dnoe: 2.880351 position 6.734579 2.492 ASSI { 1808 } ( attr rmsd >= 2.432 and attr rmsd <= 2.552 ) (( attr rmsd >= 6.694579 and attr rmsd <= 6.774579 ) and bondedto ( attr rmsd >= 132.3083 and attr rmsd <= 133.9083 )) 3.0 3.0 0.5999999 peak 1808 ppm1 2.492 ppm2 6.734579 volume 13300000 weight 1.0 REMARK dnoe: 2.456073 position 6.854918 2.651184 ASSI { 1809 } ( attr rmsd >= 2.591184 and attr rmsd <= 2.711184 ) (( attr rmsd >= 6.814918 and attr rmsd <= 6.894918 ) and bondedto ( attr rmsd >= 132.8757 and attr rmsd <= 134.4757 )) 2.5 2.5 0.2 peak 1809 ppm1 2.651184 ppm2 6.854918 volume 34600000 weight 1.0 REMARK dnoe: 3.07578 position 6.57419 2.057971 ASSI { 1810 } ( attr rmsd >= 1.997971 and attr rmsd <= 2.117971 ) (( attr rmsd >= 6.53419 and attr rmsd <= 6.61419 ) and bondedto ( attr rmsd >= 132.4463 and attr rmsd <= 134.0463 )) 3.6 3.6 1.4 peak 1810 ppm1 2.057971 ppm2 6.57419 volume 8970000 weight 1.0 REMARK dnoe: 2.930154 position 6.924655 1.263296 ASSI { 1812 } ( attr rmsd >= 0.5150866 and attr rmsd <= 0.6350866 ) (( attr rmsd >= 6.69601 and attr rmsd <= 6.77601 ) and bondedto ( attr rmsd >= 132.4034 and attr rmsd <= 134.0034 )) 3.0 3.0 0.5999999 peak 1812 ppm1 0.5750866 ppm2 6.73601 volume 15000001 weight 1.0 REMARK dnoe: 2.673479 position 6.923131 0.4901023 ASSI { 1814 } ( attr rmsd >= 8.528714 and attr rmsd <= 8.648715 ) (( attr rmsd >= 6.81595 and attr rmsd <= 6.89595 ) and bondedto ( attr rmsd >= 132.8838 and attr rmsd <= 134.4838 )) 3.0 3.0 0.5999999 peak 1814 ppm1 8.588715 ppm2 6.85595 volume 12800001 weight 1.0 REMARK dnoe: 3.039599 position 6.856466 5.49416 ASSI { 1815 } ( attr rmsd >= 5.43416 and attr rmsd <= 5.55416 ) (( attr rmsd >= 6.816466 and attr rmsd <= 6.896466 ) and bondedto ( attr rmsd >= 132.8597 and attr rmsd <= 134.4597 )) 3.6 3.6 1.4 peak 1815 ppm1 5.49416 ppm2 6.856466 volume 9630000 weight 1.0 REMARK dnoe: 2.025452 position 6.855528 6.677365 ASSI { 1816 } ( attr rmsd >= 6.617365 and attr rmsd <= 6.737365 ) (( attr rmsd >= 6.815528 and attr rmsd <= 6.895528 ) and bondedto ( attr rmsd >= 132.8683 and attr rmsd <= 134.4682 )) 2.5 2.5 0.2 peak 1816 ppm1 6.677365 ppm2 6.855528 volume 110000000 weight 1.0 REMARK dnoe: 2.829504 position 6.858412 1.676143 ASSI { 1817 } ( attr rmsd >= 1.616143 and attr rmsd <= 1.736143 ) (( attr rmsd >= 6.818412 and attr rmsd <= 6.898412 ) and bondedto ( attr rmsd >= 132.8984 and attr rmsd <= 134.4984 )) 3.0 3.0 0.5999999 peak 1817 ppm1 1.676143 ppm2 6.858412 volume 14800000 weight 1.0 REMARK dnoe: 3.0375 position 6.858412 1.437582 ASSI { 1818 } ( attr rmsd >= 1.377582 and attr rmsd <= 1.497582 ) (( attr rmsd >= 6.818412 and attr rmsd <= 6.898412 ) and bondedto ( attr rmsd >= 132.8757 and attr rmsd <= 134.4757 )) 3.6 3.6 1.4 peak 1818 ppm1 1.437582 ppm2 6.858412 volume 9670000 weight 1.0 REMARK dnoe: 2.559725 position 6.858412 0.6437445 ASSI { 1820 } ( attr rmsd >= 0.2643446 and attr rmsd <= 0.3843446 ) (( attr rmsd >= 6.811776 and attr rmsd <= 6.891776 ) and bondedto ( attr rmsd >= 132.9212 and attr rmsd <= 134.5212 )) 3.6 3.6 1.4 peak 1820 ppm1 0.3243446 ppm2 6.851776 volume 6470000 weight 1.0 REMARK dnoe: 3.055674 position 4.533794 1.584951 ASSI { 1821 } ( attr rmsd >= 1.524951 and attr rmsd <= 1.644951 ) (( attr rmsd >= 4.493794 and attr rmsd <= 4.573794 ) and bondedto ( attr rmsd >= 52.86345 and attr rmsd <= 54.46345 )) 3.6 3.6 1.4 peak 1821 ppm1 1.584951 ppm2 4.533794 volume 9330000 weight 1.0 REMARK dnoe: 4.172153 position 1.147558 2.193417 ASSI { 1822 } ( attr rmsd >= 2.133417 and attr rmsd <= 2.253417 ) (( attr rmsd >= 1.107558 and attr rmsd <= 1.187558 ) and bondedto ( attr rmsd >= 22.60356 and attr rmsd <= 24.20356 )) 4.2 4.2 1.8 peak 1822 ppm1 2.193417 ppm2 1.147558 volume 1440000 weight 1.0 REMARK dnoe: 2.721325 position 3.971681 1.921043 ASSI { 1823 } ( attr rmsd >= 1.861043 and attr rmsd <= 1.981043 ) (( attr rmsd >= 3.931681 and attr rmsd <= 4.011681 ) and bondedto ( attr rmsd >= 62.90357 and attr rmsd <= 64.50357 )) 3.0 3.0 0.5999999 peak 1823 ppm1 1.921043 ppm2 3.971681 volume 18700000 weight 1.0 REMARK dnoe: 2.704708 position 3.974073 1.572878 ASSI { 1824 } ( attr rmsd >= 1.512878 and attr rmsd <= 1.632878 ) (( attr rmsd >= 3.934073 and attr rmsd <= 4.014073 ) and bondedto ( attr rmsd >= 62.82941 and attr rmsd <= 64.42941 )) 3.0 3.0 0.5999999 peak 1824 ppm1 1.572878 ppm2 3.974073 volume 19400000 weight 1.0 REMARK dnoe: 2.866161 position 3.976441 1.22959 ASSI { 1825 } ( attr rmsd >= 1.16959 and attr rmsd <= 1.28959 ) (( attr rmsd >= 3.936441 and attr rmsd <= 4.016441 ) and bondedto ( attr rmsd >= 63.12581 and attr rmsd <= 64.72581 )) 3.0 3.0 0.5999999 peak 1825 ppm1 1.22959 ppm2 3.976441 volume 13699999 weight 1.0 REMARK dnoe: 2.982062 position 3.971681 0.795023 ASSI { 1826 } ( attr rmsd >= 0.735023 and attr rmsd <= 0.855023 ) (( attr rmsd >= 3.931681 and attr rmsd <= 4.011681 ) and bondedto ( attr rmsd >= 62.90314 and attr rmsd <= 64.50314 )) 3.0 3.0 0.5999999 peak 1826 ppm1 0.795023 ppm2 3.971681 volume 10800000 weight 1.0 REMARK dnoe: 3.134358 position 3.974073 0.1007781 ASSI { 1827 } ( attr rmsd >= 0.0407781 and attr rmsd <= 0.1607781 ) (( attr rmsd >= 3.934073 and attr rmsd <= 4.014073 ) and bondedto ( attr rmsd >= 62.87186 and attr rmsd <= 64.47186 )) 3.6 3.6 1.4 peak 1827 ppm1 0.1007781 ppm2 3.974073 volume 8010000 weight 1.0 REMARK dnoe: 3.637266 position 4.043622 9.473722 ASSI { 1828 } ( attr rmsd >= 9.413722 and attr rmsd <= 9.533723 ) (( attr rmsd >= 4.003622 and attr rmsd <= 4.083622 ) and bondedto ( attr rmsd >= 61.17134 and attr rmsd <= 62.77134 )) 4.2 4.2 1.8 peak 1828 ppm1 9.473722 ppm2 4.043622 volume 3280000 weight 1.0 REMARK chemical shifts generated by Felix2000.0 from ana_0225.dba database
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