NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
571714 | 2mjk | 19729 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
! derived from the 2D file(s): ! /home/meudal/Galline/Aria/noes-h2o-080710.xpk ASSI ( resid 22 and name HN ) ( resid 22 and name HE1 ) 6.0 0.1 0.1 peak 0 weight 0.11000E+01 volume 1307.01147 ppm1 9.2213755 ppm2 9.5697393 ASSI ( resid 34 and name HN ) ( resid 21 and name HN ) 6.0 0.1 0.1 peak 1 weight 0.11000E+01 volume 6879.55225 ppm1 8.7843304 ppm2 9.1670141 ASSI ( resid 36 and name HN ) ( resid 21 and name HN ) 6.0 0.1 0.1 peak 2 weight 0.11000E+01 volume 886.19489 ppm1 8.6222973 ppm2 9.1648417 ASSI ( resid 33 and name HN ) ( resid 32 and name HN ) 6.0 0.1 0.1 peak 3 weight 0.11000E+01 volume 1437.67944 ppm1 8.6613445 ppm2 8.8652821 ASSI ( resid 24 and name HN ) ( resid 3 and name HN ) 6.0 0.1 0.1 peak 4 weight 0.11000E+01 volume 1635.46729 ppm1 8.5770111 ppm2 8.8300629 ASSI ( resid 23 and name HN ) ( resid 22 and name HN ) 6.0 0.1 0.1 peak 5 weight 0.11000E+01 volume 1071.12354 ppm1 8.1252909 ppm2 9.2205410 ASSI ( resid 23 and name HN ) ( resid 32 and name HN ) 6.0 0.1 0.1 peak 6 weight 0.11000E+01 volume 2478.91821 ppm1 8.1214800 ppm2 8.8786983 ASSI ( resid 23 and name HN ) ( resid 34 and name HN ) 6.0 0.1 0.1 peak 7 weight 0.11000E+01 volume 1244.75977 ppm1 8.1264715 ppm2 8.7856913 ASSI ( resid 19 and name HN ) ( resid 18 and name HN ) 6.0 0.1 0.1 peak 8 weight 0.11000E+01 volume 1505.63281 ppm1 8.0554800 ppm2 8.7948446 ASSI ( resid 38 and name HN ) ( resid 36 and name HN ) 6.0 0.1 0.1 peak 9 weight 0.11000E+01 volume 591.52661 ppm1 8.0648260 ppm2 8.6254969 ASSI ( resid 23 and name HN ) ( resid 24 and name HN ) 6.0 0.1 0.1 peak 10 weight 0.11000E+01 volume 609.57593 ppm1 8.1163979 ppm2 8.5807629 ASSI ( resid 37 and name HN ) ( resid 36 and name HN ) 6.0 0.1 0.1 peak 11 weight 0.11000E+01 volume 8158.54785 ppm1 7.7708960 ppm2 8.6236868 ASSI ( resid 14 and name HD21 ) ( resid 14 and name HN ) 6.0 0.1 0.1 peak 12 weight 0.11000E+01 volume 873.24158 ppm1 7.7356143 ppm2 8.7243214 ASSI ( resid 15 and name HN ) ( resid 14 and name HN ) 6.0 0.1 0.1 peak 13 weight 0.11000E+01 volume 9769.28906 ppm1 7.6402817 ppm2 8.7243214 ASSI ( resid 40 and name HE3 ) ( resid 38 and name HE1 ) 6.0 0.1 0.1 peak 14 weight 0.11000E+01 volume 1057.09607 ppm1 7.7209477 ppm2 9.6083984 ASSI ( resid 40 and name HZ2 ) ( resid 40 and name HE1 ) 6.0 0.1 0.1 peak 15 weight 0.11000E+01 volume 7949.79248 ppm1 7.5152583 ppm2 10.2159300 ASSI ( resid 40 and name HD1 ) ( resid 40 and name HE1 ) 6.0 0.1 0.1 peak 16 weight 0.11000E+01 volume 20207.01953 ppm1 7.2438927 ppm2 10.2157288 ASSI ( resid 22 and name HD1 ) ( resid 22 and name HE1 ) 6.0 0.1 0.1 peak 17 weight 0.11000E+01 volume 27099.14062 ppm1 7.3698797 ppm2 9.5720425 ASSI ( resid 38 and name HZ2 ) ( resid 38 and name HE1 ) 6.0 0.1 0.1 peak 18 weight 0.11000E+01 volume 10737.26172 ppm1 7.3405290 ppm2 9.6157084 ASSI ( resid 22 and name HZ2 ) ( resid 22 and name HE1 ) 6.0 0.1 0.1 peak 19 weight 0.11000E+01 volume 11980.75977 ppm1 7.2862139 ppm2 9.5690231 ASSI ( resid 22 and name HH2 ) ( resid 22 and name HE1 ) 6.0 0.1 0.1 peak 20 weight 0.11000E+01 volume 3105.05420 ppm1 7.2431707 ppm2 9.5720425 ASSI ( resid 22 and name HD1 ) ( resid 22 and name HN ) 6.0 0.1 0.1 peak 21 weight 0.11000E+01 volume 27028.60742 ppm1 7.3707809 ppm2 9.2212219 ASSI ( resid 20 and name HN ) ( resid 21 and name HN ) 6.0 0.1 0.1 peak 22 weight 0.11000E+01 volume 1223.25708 ppm1 7.2619772 ppm2 9.1615572 ASSI ( resid 11 and name HN ) ( resid 12 and name HN ) 6.0 0.1 0.1 peak 23 weight 0.11000E+01 volume 875.63501 ppm1 7.2352600 ppm2 8.9534693 ASSI ( resid 5 and name HN ) ( resid 4 and name HN ) 6.0 0.1 0.1 peak 24 weight 0.11000E+01 volume 3493.17529 ppm1 7.1984963 ppm2 8.9473724 ASSI ( resid 31 and name HD1 ) ( resid 32 and name HN ) 6.0 0.1 0.1 peak 25 weight 0.11000E+01 volume 4229.76660 ppm1 6.9992404 ppm2 8.8748178 OR ( resid 31 and name HD2 ) ( resid 32 and name HN ) ASSI ( resid 11 and name HN ) ( resid 33 and name HN ) 6.0 0.1 0.1 peak 26 weight 0.11000E+01 volume 5512.35254 ppm1 7.2285557 ppm2 8.6578979 ASSI ( resid 9 and name HN ) ( resid 8 and name HN ) 6.0 0.1 0.1 peak 27 weight 0.11000E+01 volume 3658.80371 ppm1 7.1710844 ppm2 8.7046328 ASSI ( resid 38 and name HD1 ) ( resid 38 and name HE1 ) 6.0 0.1 0.1 peak 28 weight 0.11000E+01 volume 18353.08594 ppm1 6.8735151 ppm2 9.6135035 ASSI ( resid 5 and name HD1 ) ( resid 6 and name HN ) 6.0 0.1 0.1 peak 29 weight 0.11000E+01 volume 1803.10120 ppm1 6.8508177 ppm2 9.1535063 ASSI ( resid 11 and name HD2 ) ( resid 12 and name HN ) 6.0 0.1 0.1 peak 30 weight 0.11000E+01 volume 3391.10498 ppm1 6.8364601 ppm2 8.9537649 OR ( resid 11 and name HD1 ) ( resid 12 and name HN ) ASSI ( resid 5 and name HD1 ) ( resid 8 and name HN ) 6.0 0.1 0.1 peak 31 weight 0.11000E+01 volume 2497.22754 ppm1 6.8497462 ppm2 8.6935463 OR ( resid 5 and name HE1 ) ( resid 8 and name HN ) ASSI ( resid 37 and name HN ) ( resid 38 and name HN ) 6.0 0.1 0.1 peak 32 weight 0.11000E+01 volume 11104.09863 ppm1 7.7716141 ppm2 8.0730343 ASSI ( resid 9 and name HN ) ( resid 10 and name HN ) 6.0 0.1 0.1 peak 33 weight 0.11000E+01 volume 12485.32617 ppm1 7.1704578 ppm2 8.2358475 ASSI ( resid 39 and name HN ) ( resid 38 and name HN ) 6.0 0.1 0.1 peak 34 weight 0.11000E+01 volume 3142.49927 ppm1 7.1897192 ppm2 8.0719080 ASSI ( resid 20 and name HN ) ( resid 19 and name HN ) 6.0 0.1 0.1 peak 35 weight 0.11000E+01 volume 7157.99561 ppm1 7.2597432 ppm2 8.0553093 ASSI ( resid 38 and name HE3 ) ( resid 38 and name HN ) 6.0 0.1 0.1 peak 36 weight 0.11000E+01 volume 2015.76160 ppm1 7.3726468 ppm2 8.0754213 ASSI ( resid 31 and name HD2 ) ( resid 23 and name HN ) 6.0 0.1 0.1 peak 37 weight 0.11000E+01 volume 1514.34119 ppm1 6.9977474 ppm2 8.1221533 ASSI ( resid 38 and name HZ2 ) ( resid 40 and name HE3 ) 6.0 0.1 0.1 peak 38 weight 0.11000E+01 volume 2305.27197 ppm1 7.3386426 ppm2 7.7112241 ASSI ( resid 41 and name HN ) ( resid 40 and name HN ) 6.0 0.1 0.1 peak 39 weight 0.11000E+01 volume 6676.42139 ppm1 7.2947378 ppm2 7.6662073 ASSI ( resid 40 and name HZ3 ) ( resid 40 and name HE3 ) 6.0 0.1 0.1 peak 40 weight 0.11000E+01 volume 25224.53320 ppm1 7.2014141 ppm2 7.7145391 ASSI ( resid 40 and name HH2 ) ( resid 40 and name HZ2 ) 6.0 0.1 0.1 peak 41 weight 0.11000E+01 volume 19928.52930 ppm1 7.1640964 ppm2 7.5186901 ASSI ( resid 20 and name HE22 ) ( resid 20 and name HE21 ) 6.0 0.1 0.1 peak 42 weight 0.11000E+01 volume 85604.12500 ppm1 6.9910421 ppm2 7.6421609 OR ( resid 20 and name HE22 ) ( resid 15 and name HN ) OR ( resid 14 and name HD22 ) ( resid 20 and name HE21 ) OR ( resid 14 and name HD22 ) ( resid 15 and name HN ) OR ( resid 31 and name HD1 ) ( resid 20 and name HE21 ) OR ( resid 31 and name HD1 ) ( resid 15 and name HN ) OR ( resid 31 and name HE1 ) ( resid 20 and name HE21 ) OR ( resid 31 and name HE1 ) ( resid 15 and name HN ) ASSI ( resid 14 and name HD22 ) ( resid 14 and name HD21 ) 6.0 0.1 0.1 peak 43 weight 0.11000E+01 volume 117926.04688 ppm1 6.9795728 ppm2 7.7337685 ASSI ( resid 38 and name HH2 ) ( resid 40 and name HE3 ) 6.0 0.1 0.1 peak 44 weight 0.11000E+01 volume 3227.94116 ppm1 7.0703530 ppm2 7.7166910 ASSI ( resid 31 and name HD1 ) ( resid 31 and name HN ) 6.0 0.1 0.1 peak 45 weight 0.11000E+01 volume 5465.28760 ppm1 7.0018821 ppm2 7.8543296 OR ( resid 31 and name HE1 ) ( resid 31 and name HN ) OR ( resid 31 and name HD2 ) ( resid 31 and name HN ) OR ( resid 31 and name HE2 ) ( resid 31 and name HN ) ASSI ( resid 11 and name HD1 ) ( resid 20 and name HE21 ) 6.0 0.1 0.1 peak 46 weight 0.11000E+01 volume 8093.98975 ppm1 6.8479795 ppm2 7.6618643 OR ( resid 11 and name HD2 ) ( resid 20 and name HE21 ) ASSI ( resid 38 and name HH2 ) ( resid 38 and name HZ2 ) 6.0 0.1 0.1 peak 47 weight 0.11000E+01 volume 35234.27344 ppm1 7.0654445 ppm2 7.3383737 ASSI ( resid 38 and name HZ3 ) ( resid 38 and name HE3 ) 6.0 0.1 0.1 peak 48 weight 0.11000E+01 volume 32169.21484 ppm1 6.9122434 ppm2 7.3700237 ASSI ( resid 38 and name HD1 ) ( resid 38 and name HN ) 6.0 0.1 0.1 peak 49 weight 0.11000E+01 volume 1687.82886 ppm1 6.8738523 ppm2 8.0700359 ASSI ( resid 11 and name HE1 ) ( resid 20 and name HE21 ) 6.0 0.1 0.1 peak 50 weight 0.11000E+01 volume 4725.39502 ppm1 6.7210913 ppm2 7.6416545 OR ( resid 11 and name HE2 ) ( resid 20 and name HE21 ) ASSI ( resid 11 and name HE1 ) ( resid 11 and name HN ) 6.0 0.1 0.1 peak 51 weight 0.11000E+01 volume 1625.71997 ppm1 6.7231193 ppm2 7.2370853 OR ( resid 11 and name HE2 ) ( resid 11 and name HN ) ASSI ( resid 22 and name HZ3 ) ( resid 22 and name HH2 ) 6.0 0.1 0.1 peak 52 weight 0.11000E+01 volume 33292.82031 ppm1 6.9224429 ppm2 7.2359099 OR ( resid 22 and name HZ3 ) ( resid 40 and name HD1 ) OR ( resid 38 and name HZ3 ) ( resid 22 and name HH2 ) OR ( resid 38 and name HZ3 ) ( resid 40 and name HD1 ) ASSI ( resid 11 and name HD1 ) ( resid 11 and name HN ) 6.0 0.1 0.1 peak 53 weight 0.11000E+01 volume 7511.03320 ppm1 6.8380284 ppm2 7.2223964 OR ( resid 11 and name HD2 ) ( resid 11 and name HN ) ASSI ( resid 38 and name HD1 ) ( resid 39 and name HN ) 6.0 0.1 0.1 peak 54 weight 0.11000E+01 volume 8371.57129 ppm1 6.8652344 ppm2 7.1933227 ASSI ( resid 11 and name HE2 ) ( resid 20 and name HE22 ) 6.0 0.1 0.1 peak 55 weight 0.11000E+01 volume 7968.18750 ppm1 6.7158899 ppm2 6.9848108 OR ( resid 11 and name HE1 ) ( resid 20 and name HE22 ) ASSI ( resid 38 and name HZ3 ) ( resid 38 and name HH2 ) 6.0 0.1 0.1 peak 56 weight 0.11000E+01 volume 27820.35938 ppm1 6.9129539 ppm2 7.0739923 ASSI ( resid 11 and name HE1 ) ( resid 11 and name HD1 ) 6.0 0.1 0.1 peak 57 weight 0.11000E+01 volume 72998.96875 ppm1 6.7234650 ppm2 6.8364272 OR ( resid 11 and name HE1 ) ( resid 11 and name HD2 ) OR ( resid 11 and name HE2 ) ( resid 11 and name HD1 ) OR ( resid 11 and name HE2 ) ( resid 11 and name HD2 ) ASSI ( resid 12 and name HN ) ( resid 12 and name HA ) 6.0 0.1 0.1 peak 58 weight 0.11000E+01 volume 4918.15918 ppm1 8.9608307 ppm2 5.8977637 ASSI ( resid 29 and name HN ) ( resid 28 and name HA ) 6.0 0.1 0.1 peak 59 weight 0.11000E+01 volume 4706.68359 ppm1 9.0206842 ppm2 5.1401081 ASSI ( resid 33 and name HN ) ( resid 12 and name HA ) 6.0 0.1 0.1 peak 60 weight 0.11000E+01 volume 3690.28003 ppm1 8.6572866 ppm2 5.8973498 ASSI ( resid 25 and name HN ) ( resid 25 and name HA ) 6.0 0.1 0.1 peak 61 weight 0.11000E+01 volume 2778.92163 ppm1 9.5385027 ppm2 5.0948272 ASSI ( resid 22 and name HN ) ( resid 22 and name HA ) 6.0 0.1 0.1 peak 62 weight 0.11000E+01 volume 6296.74512 ppm1 9.2203941 ppm2 4.8939652 OR ( resid 22 and name HN ) ( resid 33 and name HA ) ASSI ( resid 6 and name HN ) ( resid 6 and name HA ) 6.0 0.1 0.1 peak 63 weight 0.11000E+01 volume 4734.64014 ppm1 9.1518288 ppm2 5.0435066 ASSI ( resid 32 and name HN ) ( resid 32 and name HA ) 6.0 0.1 0.1 peak 64 weight 0.11000E+01 volume 3238.43848 ppm1 8.8685942 ppm2 4.8788714 ASSI ( resid 12 and name HN ) ( resid 11 and name HA ) 6.0 0.1 0.1 peak 65 weight 0.11000E+01 volume 24418.99219 ppm1 8.9543886 ppm2 4.7625613 ASSI ( resid 32 and name HN ) ( resid 31 and name HA ) 6.0 0.1 0.1 peak 66 weight 0.11000E+01 volume 27389.96875 ppm1 8.8770609 ppm2 5.1180482 ASSI ( resid 3 and name HN ) ( resid 25 and name HA ) 6.0 0.1 0.1 peak 67 weight 0.11000E+01 volume 10473.95996 ppm1 8.8245268 ppm2 5.0927186 ASSI ( resid 34 and name HN ) ( resid 33 and name HA ) 6.0 0.1 0.1 peak 68 weight 0.11000E+01 volume 45868.25391 ppm1 8.7827168 ppm2 4.8974481 OR ( resid 34 and name HN ) ( resid 22 and name HA ) ASSI ( resid 33 and name HN ) ( resid 33 and name HA ) 6.0 0.1 0.1 peak 69 weight 0.11000E+01 volume 17040.59180 ppm1 8.6587582 ppm2 4.8883176 OR ( resid 33 and name HN ) ( resid 32 and name HA ) OR ( resid 33 and name HN ) ( resid 22 and name HA ) ASSI ( resid 24 and name HN ) ( resid 23 and name HA ) 6.0 0.1 0.1 peak 70 weight 0.11000E+01 volume 10598.21875 ppm1 8.5772858 ppm2 4.8585143 ASSI ( resid 14 and name HN ) ( resid 14 and name HA ) 6.0 0.1 0.1 peak 71 weight 0.11000E+01 volume 2060.11060 ppm1 8.7209597 ppm2 4.7574821 ASSI ( resid 34 and name HN ) ( resid 34 and name HA ) 6.0 0.1 0.1 peak 72 weight 0.11000E+01 volume 7268.21436 ppm1 8.7772036 ppm2 4.7039013 ASSI ( resid 14 and name HN ) ( resid 13 and name HA ) 6.0 0.1 0.1 peak 73 weight 0.11000E+01 volume 14055.90430 ppm1 8.7201061 ppm2 4.6882629 ASSI ( resid 18 and name HN ) ( resid 17 and name HA ) 6.0 0.1 0.1 peak 74 weight 0.11000E+01 volume 16858.10156 ppm1 8.7927446 ppm2 4.6375809 ASSI ( resid 3 and name HN ) ( resid 3 and name HA ) 6.0 0.1 0.1 peak 75 weight 0.11000E+01 volume 8250.34375 ppm1 8.8226500 ppm2 4.5921946 ASSI ( resid 32 and name HN ) ( resid 24 and name HA ) 6.0 0.1 0.1 peak 76 weight 0.11000E+01 volume 6936.50781 ppm1 8.8769236 ppm2 4.6828399 ASSI ( resid 33 and name HN ) ( resid 10 and name HA1 ) 6.0 0.1 0.1 peak 77 weight 0.11000E+01 volume 3258.99463 ppm1 8.6637182 ppm2 4.6576681 ASSI ( resid 36 and name HN ) ( resid 20 and name HA ) 6.0 0.1 0.1 peak 78 weight 0.11000E+01 volume 8268.70605 ppm1 8.6216431 ppm2 4.5770407 OR ( resid 36 and name HN ) ( resid 19 and name HB ) ASSI ( resid 36 and name HN ) ( resid 35 and name HA ) 6.0 0.1 0.1 peak 79 weight 0.11000E+01 volume 39831.75781 ppm1 8.6227865 ppm2 4.6198182 ASSI ( resid 24 and name HN ) ( resid 24 and name HA ) 6.0 0.1 0.1 peak 80 weight 0.11000E+01 volume 6514.31689 ppm1 8.5772858 ppm2 4.6828399 ASSI ( resid 8 and name HN ) ( resid 7 and name HA ) 6.0 0.1 0.1 peak 81 weight 0.11000E+01 volume 20149.41211 ppm1 8.7031670 ppm2 4.5241055 ASSI ( resid 4 and name HN ) ( resid 3 and name HA ) 6.0 0.1 0.1 peak 82 weight 0.11000E+01 volume 10079.11230 ppm1 8.9464684 ppm2 4.5945282 ASSI ( resid 6 and name HN ) ( resid 5 and name HA ) 6.0 0.1 0.1 peak 83 weight 0.11000E+01 volume 16018.93262 ppm1 9.1535063 ppm2 4.6480966 ASSI ( resid 21 and name HN ) ( resid 20 and name HA ) 6.0 0.1 0.1 peak 84 weight 0.11000E+01 volume 29438.87109 ppm1 9.1646338 ppm2 4.5726690 ASSI ( resid 25 and name HN ) ( resid 24 and name HA ) 6.0 0.1 0.1 peak 85 weight 0.11000E+01 volume 17648.47461 ppm1 9.5408859 ppm2 4.6816154 ASSI ( resid 22 and name HE1 ) ( resid 18 and name HA ) 6.0 0.1 0.1 peak 86 weight 0.11000E+01 volume 3687.30151 ppm1 9.5690355 ppm2 4.3998809 ASSI ( resid 25 and name HN ) ( resid 24 and name HB ) 6.0 0.1 0.1 peak 87 weight 0.11000E+01 volume 4676.48242 ppm1 9.5424433 ppm2 4.2159390 ASSI ( resid 22 and name HN ) ( resid 21 and name HA ) 6.0 0.1 0.1 peak 88 weight 0.11000E+01 volume 52484.22266 ppm1 9.2215576 ppm2 4.2649040 ASSI ( resid 21 and name HN ) ( resid 21 and name HA ) 6.0 0.1 0.1 peak 89 weight 0.11000E+01 volume 7057.34766 ppm1 9.1627169 ppm2 4.2684011 ASSI ( resid 21 and name HN ) ( resid 36 and name HA ) 6.0 0.1 0.1 peak 90 weight 0.11000E+01 volume 1565.49304 ppm1 9.1652546 ppm2 4.1664596 ASSI ( resid 3 and name HN ) ( resid 2 and name HA ) 6.0 0.1 0.1 peak 91 weight 0.11000E+01 volume 40182.28906 ppm1 8.8232355 ppm2 4.4290795 ASSI ( resid 18 and name HN ) ( resid 18 and name HA ) 6.0 0.1 0.1 peak 92 weight 0.11000E+01 volume 8728.60156 ppm1 8.7936935 ppm2 4.4021802 ASSI ( resid 2 and name HN ) ( resid 2 and name HA ) 6.0 0.1 0.1 peak 93 weight 0.11000E+01 volume 3826.70508 ppm1 8.6571198 ppm2 4.4306703 ASSI ( resid 24 and name HN ) ( resid 2 and name HA ) 6.0 0.1 0.1 peak 94 weight 0.11000E+01 volume 5928.06543 ppm1 8.5757227 ppm2 4.4306574 ASSI ( resid 24 and name HN ) ( resid 24 and name HB ) 6.0 0.1 0.1 peak 95 weight 0.11000E+01 volume 9593.70312 ppm1 8.5779600 ppm2 4.2158756 ASSI ( resid 8 and name HN ) ( resid 8 and name HA ) 6.0 0.1 0.1 peak 96 weight 0.11000E+01 volume 9154.95508 ppm1 8.7030611 ppm2 4.1430182 ASSI ( resid 18 and name HN ) ( resid 17 and name HB1 ) 6.0 0.1 0.1 peak 97 weight 0.11000E+01 volume 7463.39551 ppm1 8.7923021 ppm2 4.0756297 ASSI ( resid 36 and name HN ) ( resid 36 and name HA ) 6.0 0.1 0.1 peak 98 weight 0.11000E+01 volume 12661.60938 ppm1 8.6226959 ppm2 4.1715832 ASSI ( resid 17 and name HN ) ( resid 16 and name HA ) 6.0 0.1 0.1 peak 99 weight 0.11000E+01 volume 1555.92896 ppm1 8.3762283 ppm2 4.8743744 ASSI ( resid 17 and name HN ) ( resid 17 and name HA ) 6.0 0.1 0.1 peak 100 weight 0.11000E+01 volume 5696.54883 ppm1 8.3734255 ppm2 4.6370068 ASSI ( resid 10 and name HN ) ( resid 10 and name HA1 ) 6.0 0.1 0.1 peak 101 weight 0.11000E+01 volume 13556.83691 ppm1 8.2387962 ppm2 4.6536083 ASSI ( resid 10 and name HN ) ( resid 9 and name HA ) 6.0 0.1 0.1 peak 102 weight 0.11000E+01 volume 5717.69189 ppm1 8.2327576 ppm2 4.3414187 ASSI ( resid 10 and name HN ) ( resid 8 and name HA ) 6.0 0.1 0.1 peak 103 weight 0.11000E+01 volume 3797.39771 ppm1 8.2372837 ppm2 4.1420617 ASSI ( resid 17 and name HN ) ( resid 17 and name HB1 ) 6.0 0.1 0.1 peak 104 weight 0.11000E+01 volume 4017.32910 ppm1 8.3803129 ppm2 4.0756092 ASSI ( resid 19 and name HN ) ( resid 17 and name HB1 ) 6.0 0.1 0.1 peak 105 weight 0.11000E+01 volume 788.96399 ppm1 8.0533628 ppm2 4.0708137 ASSI ( resid 38 and name HN ) ( resid 37 and name HB1 ) 6.0 0.1 0.1 peak 106 weight 0.11000E+01 volume 736.49463 ppm1 8.0728474 ppm2 4.1066566 ASSI ( resid 38 and name HN ) ( resid 37 and name HA ) 6.0 0.1 0.1 peak 107 weight 0.11000E+01 volume 6555.63477 ppm1 8.0712156 ppm2 4.2799621 ASSI ( resid 38 and name HN ) ( resid 36 and name HA ) 6.0 0.1 0.1 peak 108 weight 0.11000E+01 volume 2725.95679 ppm1 8.0728474 ppm2 4.1704860 ASSI ( resid 38 and name HN ) ( resid 38 and name HA ) 6.0 0.1 0.1 peak 109 weight 0.11000E+01 volume 13145.97461 ppm1 8.0721149 ppm2 4.2170863 ASSI ( resid 19 and name HN ) ( resid 18 and name HA ) 6.0 0.1 0.1 peak 110 weight 0.11000E+01 volume 7327.30859 ppm1 8.0549517 ppm2 4.4004483 ASSI ( resid 19 and name HN ) ( resid 19 and name HA ) 6.0 0.1 0.1 peak 111 weight 0.11000E+01 volume 8296.53027 ppm1 8.0579653 ppm2 4.4713092 ASSI ( resid 19 and name HN ) ( resid 19 and name HB ) 6.0 0.1 0.1 peak 112 weight 0.11000E+01 volume 1517.53650 ppm1 8.0574579 ppm2 4.5857987 ASSI ( resid 26 and name HN ) ( resid 26 and name HA ) 6.0 0.1 0.1 peak 113 weight 0.11000E+01 volume 5863.46289 ppm1 7.8451443 ppm2 4.4970646 ASSI ( resid 23 and name HN ) ( resid 22 and name HA ) 6.0 0.1 0.1 peak 114 weight 0.11000E+01 volume 29571.95898 ppm1 8.1232929 ppm2 4.8867106 OR ( resid 23 and name HN ) ( resid 33 and name HA ) OR ( resid 23 and name HN ) ( resid 32 and name HA ) ASSI ( resid 26 and name HN ) ( resid 25 and name HA ) 6.0 0.1 0.1 peak 115 weight 0.11000E+01 volume 11844.81348 ppm1 7.8459015 ppm2 5.0959311 ASSI ( resid 28 and name HN ) ( resid 28 and name HA ) 6.0 0.1 0.1 peak 116 weight 0.11000E+01 volume 7672.12646 ppm1 7.3292098 ppm2 5.1379437 ASSI ( resid 22 and name HD1 ) ( resid 22 and name HA ) 6.0 0.1 0.1 peak 117 weight 0.11000E+01 volume 4534.49805 ppm1 7.3717566 ppm2 4.8931193 ASSI ( resid 15 and name HN ) ( resid 14 and name HA ) 6.0 0.1 0.1 peak 118 weight 0.11000E+01 volume 1988.11768 ppm1 7.6424270 ppm2 4.7556286 ASSI ( resid 15 and name HN ) ( resid 13 and name HA ) 6.0 0.1 0.1 peak 119 weight 0.11000E+01 volume 1070.81628 ppm1 7.6373830 ppm2 4.6882172 ASSI ( resid 20 and name HE21 ) ( resid 35 and name HA ) 6.0 0.1 0.1 peak 120 weight 0.11000E+01 volume 948.64673 ppm1 7.6416030 ppm2 4.6191549 ASSI ( resid 37 and name HN ) ( resid 35 and name HA ) 6.0 0.1 0.1 peak 121 weight 0.11000E+01 volume 1514.35815 ppm1 7.7724781 ppm2 4.6214514 ASSI ( resid 15 and name HN ) ( resid 16 and name HN ) 6.0 0.1 0.1 peak 122 weight 0.11000E+01 volume 604.51453 ppm1 7.6332650 ppm2 4.3798084 OR ( resid 20 and name HE21 ) ( resid 16 and name HN ) ASSI ( resid 37 and name HN ) ( resid 37 and name HA ) 6.0 0.1 0.1 peak 123 weight 0.11000E+01 volume 12579.54199 ppm1 7.7712898 ppm2 4.2808471 ASSI ( resid 40 and name HE3 ) ( resid 40 and name HA ) 6.0 0.1 0.1 peak 124 weight 0.11000E+01 volume 8938.56152 ppm1 7.7164974 ppm2 4.1980214 ASSI ( resid 40 and name HN ) ( resid 40 and name HA ) 6.0 0.1 0.1 peak 125 weight 0.11000E+01 volume 10327.86035 ppm1 7.6691556 ppm2 4.2023325 ASSI ( resid 37 and name HN ) ( resid 36 and name HA ) 6.0 0.1 0.1 peak 126 weight 0.11000E+01 volume 8210.20898 ppm1 7.7719693 ppm2 4.1710863 ASSI ( resid 37 and name HN ) ( resid 37 and name HB1 ) 6.0 0.1 0.1 peak 127 weight 0.11000E+01 volume 5026.76562 ppm1 7.7697678 ppm2 4.1108918 ASSI ( resid 40 and name HE3 ) ( resid 39 and name HA ) 6.0 0.1 0.1 peak 128 weight 0.11000E+01 volume 2156.67798 ppm1 7.7148557 ppm2 4.0501308 ASSI ( resid 40 and name HN ) ( resid 39 and name HA ) 6.0 0.1 0.1 peak 129 weight 0.11000E+01 volume 35958.40625 ppm1 7.6686120 ppm2 4.0551510 ASSI ( resid 15 and name HN ) ( resid 15 and name HB ) 6.0 0.1 0.1 peak 130 weight 0.11000E+01 volume 3780.48291 ppm1 7.6431723 ppm2 4.0415087 ASSI ( resid 15 and name HN ) ( resid 15 and name HA ) 6.0 0.1 0.1 peak 131 weight 0.11000E+01 volume 7793.49219 ppm1 7.6396379 ppm2 4.1124363 ASSI ( resid 38 and name HE3 ) ( resid 39 and name HA ) 6.0 0.1 0.1 peak 132 weight 0.11000E+01 volume 1937.33936 ppm1 7.3716121 ppm2 4.0558138 ASSI ( resid 41 and name HN ) ( resid 41 and name HA ) 6.0 0.1 0.1 peak 133 weight 0.11000E+01 volume 10609.18457 ppm1 7.2921267 ppm2 4.0321150 OR ( resid 41 and name HN ) ( resid 15 and name HB ) OR ( resid 22 and name HZ2 ) ( resid 41 and name HA ) OR ( resid 22 and name HZ2 ) ( resid 15 and name HB ) ASSI ( resid 22 and name HH2 ) ( resid 15 and name HB ) 6.0 0.1 0.1 peak 134 weight 0.11000E+01 volume 10900.30469 ppm1 7.2378860 ppm2 4.0423098 ASSI ( resid 5 and name HN ) ( resid 4 and name HA ) 6.0 0.1 0.1 peak 135 weight 0.11000E+01 volume 5011.76221 ppm1 7.1953087 ppm2 3.9872746 OR ( resid 5 and name HN ) ( resid 1 and name HA ) OR ( resid 40 and name HZ3 ) ( resid 4 and name HA ) OR ( resid 40 and name HZ3 ) ( resid 1 and name HA ) ASSI ( resid 39 and name HN ) ( resid 39 and name HA ) 6.0 0.1 0.1 peak 136 weight 0.11000E+01 volume 11184.62500 ppm1 7.1883788 ppm2 4.0541797 ASSI ( resid 22 and name HH2 ) ( resid 15 and name HA ) 6.0 0.1 0.1 peak 137 weight 0.11000E+01 volume 5983.19385 ppm1 7.2365475 ppm2 4.1135125 ASSI ( resid 22 and name HZ2 ) ( resid 15 and name HA ) 6.0 0.1 0.1 peak 138 weight 0.11000E+01 volume 1235.63501 ppm1 7.2803478 ppm2 4.1100440 ASSI ( resid 28 and name HN ) ( resid 27 and name HA1 ) 6.0 0.1 0.1 peak 139 weight 0.11000E+01 volume 4113.94141 ppm1 7.3319259 ppm2 4.1170917 ASSI ( resid 9 and name HN ) ( resid 8 and name HA ) 6.0 0.1 0.1 peak 140 weight 0.11000E+01 volume 2798.90771 ppm1 7.1677623 ppm2 4.1381497 ASSI ( resid 39 and name HN ) ( resid 38 and name HA ) 6.0 0.1 0.1 peak 141 weight 0.11000E+01 volume 48029.26562 ppm1 7.1884766 ppm2 4.2166390 ASSI ( resid 40 and name HD1 ) ( resid 40 and name HA ) 6.0 0.1 0.1 peak 142 weight 0.11000E+01 volume 3350.85400 ppm1 7.2439590 ppm2 4.2025623 ASSI ( resid 41 and name HN ) ( resid 40 and name HA ) 6.0 0.1 0.1 peak 143 weight 0.11000E+01 volume 15953.70312 ppm1 7.2968426 ppm2 4.1993527 ASSI ( resid 38 and name HZ2 ) ( resid 40 and name HA ) 6.0 0.1 0.1 peak 144 weight 0.11000E+01 volume 3982.27393 ppm1 7.3403697 ppm2 4.2020636 ASSI ( resid 38 and name HE3 ) ( resid 38 and name HA ) 6.0 0.1 0.1 peak 145 weight 0.11000E+01 volume 7267.98486 ppm1 7.3724566 ppm2 4.2135019 OR ( resid 38 and name HE3 ) ( resid 40 and name HA ) ASSI ( resid 22 and name HD1 ) ( resid 21 and name HA ) 6.0 0.1 0.1 peak 146 weight 0.11000E+01 volume 16020.39551 ppm1 7.3705621 ppm2 4.2666326 ASSI ( resid 9 and name HN ) ( resid 9 and name HA ) 6.0 0.1 0.1 peak 147 weight 0.11000E+01 volume 10459.11230 ppm1 7.1715703 ppm2 4.3407946 ASSI ( resid 22 and name HZ2 ) ( resid 16 and name HN ) 6.0 0.1 0.1 peak 148 weight 0.11000E+01 volume 8496.63379 ppm1 7.2830420 ppm2 4.3843346 ASSI ( resid 22 and name HH2 ) ( resid 16 and name HN ) 6.0 0.1 0.1 peak 149 weight 0.11000E+01 volume 6754.07422 ppm1 7.2380786 ppm2 4.3823152 ASSI ( resid 20 and name HN ) ( resid 19 and name HA ) 6.0 0.1 0.1 peak 150 weight 0.11000E+01 volume 4854.45996 ppm1 7.2612548 ppm2 4.4711871 ASSI ( resid 28 and name HN ) ( resid 26 and name HA ) 6.0 0.1 0.1 peak 151 weight 0.11000E+01 volume 3158.16284 ppm1 7.3317657 ppm2 4.4906926 ASSI ( resid 20 and name HN ) ( resid 20 and name HA ) 6.0 0.1 0.1 peak 152 weight 0.11000E+01 volume 9689.36035 ppm1 7.2636204 ppm2 4.5768471 OR ( resid 20 and name HN ) ( resid 19 and name HB ) ASSI ( resid 9 and name HN ) ( resid 7 and name HA ) 6.0 0.1 0.1 peak 153 weight 0.11000E+01 volume 1270.94202 ppm1 7.1743498 ppm2 4.5220542 ASSI ( resid 5 and name HN ) ( resid 3 and name HA ) 6.0 0.1 0.1 peak 154 weight 0.11000E+01 volume 1538.40967 ppm1 7.2002106 ppm2 4.5851727 OR ( resid 40 and name HZ3 ) ( resid 3 and name HA ) ASSI ( resid 11 and name HN ) ( resid 10 and name HA1 ) 6.0 0.1 0.1 peak 155 weight 0.11000E+01 volume 16391.30078 ppm1 7.2333136 ppm2 4.6505737 ASSI ( resid 5 and name HN ) ( resid 5 and name HA ) 6.0 0.1 0.1 peak 156 weight 0.11000E+01 volume 11068.47754 ppm1 7.1962953 ppm2 4.6493802 ASSI ( resid 9 and name HN ) ( resid 10 and name HA1 ) 6.0 0.1 0.1 peak 157 weight 0.11000E+01 volume 1340.08325 ppm1 7.1641641 ppm2 4.6544781 ASSI ( resid 11 and name HN ) ( resid 11 and name HA ) 6.0 0.1 0.1 peak 158 weight 0.11000E+01 volume 5734.58740 ppm1 7.2302380 ppm2 4.7665663 ASSI ( resid 22 and name HZ2 ) ( resid 22 and name HE3 ) 6.0 0.1 0.1 peak 159 weight 0.11000E+01 volume 429.97601 ppm1 7.2813687 ppm2 5.6804996 ASSI ( resid 22 and name HH2 ) ( resid 22 and name HE3 ) 6.0 0.1 0.1 peak 160 weight 0.11000E+01 volume 2417.94336 ppm1 7.2386470 ppm2 5.6836243 ASSI ( resid 31 and name HE1 ) ( resid 22 and name HE3 ) 6.0 0.1 0.1 peak 161 weight 0.11000E+01 volume 13277.47168 ppm1 6.9995260 ppm2 5.6850910 OR ( resid 31 and name HD1 ) ( resid 22 and name HE3 ) OR ( resid 31 and name HE2 ) ( resid 22 and name HE3 ) OR ( resid 31 and name HD2 ) ( resid 22 and name HE3 ) ASSI ( resid 22 and name HZ3 ) ( resid 22 and name HE3 ) 6.0 0.1 0.1 peak 162 weight 0.11000E+01 volume 30341.61133 ppm1 6.9245148 ppm2 5.6855698 ASSI ( resid 31 and name HD1 ) ( resid 31 and name HA ) 6.0 0.1 0.1 peak 163 weight 0.11000E+01 volume 16415.98633 ppm1 6.9995947 ppm2 5.1146474 OR ( resid 31 and name HD2 ) ( resid 31 and name HA ) ASSI ( resid 5 and name HD1 ) ( resid 6 and name HA ) 6.0 0.1 0.1 peak 164 weight 0.11000E+01 volume 1517.77515 ppm1 6.8538842 ppm2 5.0402579 ASSI ( resid 20 and name HE22 ) ( resid 16 and name HA ) 6.0 0.1 0.1 peak 165 weight 0.11000E+01 volume 10392.43848 ppm1 6.9999733 ppm2 4.8719172 OR ( resid 20 and name HE22 ) ( resid 32 and name HA ) OR ( resid 20 and name HE22 ) ( resid 33 and name HA ) OR ( resid 20 and name HE22 ) ( resid 22 and name HA ) OR ( resid 31 and name HD1 ) ( resid 16 and name HA ) OR ( resid 31 and name HD1 ) ( resid 32 and name HA ) OR ( resid 31 and name HD1 ) ( resid 33 and name HA ) OR ( resid 31 and name HD1 ) ( resid 22 and name HA ) OR ( resid 31 and name HD2 ) ( resid 16 and name HA ) OR ( resid 31 and name HD2 ) ( resid 32 and name HA ) OR ( resid 31 and name HD2 ) ( resid 33 and name HA ) OR ( resid 31 and name HD2 ) ( resid 22 and name HA ) ASSI ( resid 20 and name HE22 ) ( resid 11 and name HA ) 6.0 0.1 0.1 peak 166 weight 0.11000E+01 volume 9223.61230 ppm1 6.9995208 ppm2 4.7570882 OR ( resid 20 and name HE22 ) ( resid 14 and name HA ) OR ( resid 31 and name HD1 ) ( resid 11 and name HA ) OR ( resid 31 and name HD1 ) ( resid 14 and name HA ) OR ( resid 31 and name HE1 ) ( resid 11 and name HA ) OR ( resid 31 and name HE1 ) ( resid 14 and name HA ) ASSI ( resid 31 and name HD1 ) ( resid 24 and name HA ) 6.0 0.1 0.1 peak 167 weight 0.11000E+01 volume 2772.35400 ppm1 6.9995193 ppm2 4.6829066 OR ( resid 31 and name HE2 ) ( resid 24 and name HA ) OR ( resid 31 and name HD2 ) ( resid 24 and name HA ) ASSI ( resid 11 and name HD1 ) ( resid 11 and name HA ) 6.0 0.1 0.1 peak 168 weight 0.11000E+01 volume 6825.88525 ppm1 6.8374605 ppm2 4.7636690 OR ( resid 11 and name HD2 ) ( resid 11 and name HA ) ASSI ( resid 5 and name HD1 ) ( resid 5 and name HA ) 6.0 0.1 0.1 peak 169 weight 0.11000E+01 volume 12785.50977 ppm1 6.8440785 ppm2 4.6475639 OR ( resid 5 and name HD1 ) ( resid 10 and name HA1 ) OR ( resid 5 and name HD2 ) ( resid 5 and name HA ) OR ( resid 5 and name HD2 ) ( resid 10 and name HA1 ) OR ( resid 11 and name HD1 ) ( resid 5 and name HA ) OR ( resid 11 and name HD1 ) ( resid 10 and name HA1 ) ASSI ( resid 5 and name HD1 ) ( resid 7 and name HA ) 6.0 0.1 0.1 peak 170 weight 0.11000E+01 volume 28061.74219 ppm1 6.8526626 ppm2 4.5244040 OR ( resid 5 and name HE1 ) ( resid 7 and name HA ) ASSI ( resid 31 and name HD1 ) ( resid 30 and name HA ) 6.0 0.1 0.1 peak 171 weight 0.11000E+01 volume 1762.69580 ppm1 6.9997787 ppm2 4.4985714 OR ( resid 31 and name HE1 ) ( resid 30 and name HA ) ASSI ( resid 20 and name HE22 ) ( resid 16 and name HN ) 6.0 0.1 0.1 peak 172 weight 0.11000E+01 volume 1427.01111 ppm1 7.0002718 ppm2 4.3799706 OR ( resid 31 and name HE1 ) ( resid 16 and name HN ) ASSI ( resid 22 and name HZ3 ) ( resid 16 and name HN ) 6.0 0.1 0.1 peak 173 weight 0.11000E+01 volume 2195.20972 ppm1 6.9201884 ppm2 4.3751893 ASSI ( resid 38 and name HH2 ) ( resid 40 and name HA ) 6.0 0.1 0.1 peak 174 weight 0.11000E+01 volume 1862.93042 ppm1 7.0692034 ppm2 4.2014999 ASSI ( resid 31 and name HE2 ) ( resid 24 and name HB ) 6.0 0.1 0.1 peak 175 weight 0.11000E+01 volume 667.94220 ppm1 7.0013728 ppm2 4.2206483 OR ( resid 31 and name HD2 ) ( resid 24 and name HB ) ASSI ( resid 31 and name HD1 ) ( resid 15 and name HA ) 6.0 0.1 0.1 peak 176 weight 0.11000E+01 volume 9775.09375 ppm1 6.9994488 ppm2 4.1123037 OR ( resid 31 and name HE1 ) ( resid 15 and name HA ) ASSI ( resid 31 and name HE1 ) ( resid 15 and name HB ) 6.0 0.1 0.1 peak 177 weight 0.11000E+01 volume 577.13647 ppm1 6.9956360 ppm2 4.0431285 ASSI ( resid 22 and name HZ3 ) ( resid 15 and name HB ) 6.0 0.1 0.1 peak 178 weight 0.11000E+01 volume 2188.89258 ppm1 6.9189968 ppm2 4.0407786 ASSI ( resid 22 and name HZ3 ) ( resid 15 and name HA ) 6.0 0.1 0.1 peak 179 weight 0.11000E+01 volume 12481.91602 ppm1 6.9236798 ppm2 4.1136122 ASSI ( resid 38 and name HZ3 ) ( resid 40 and name HA ) 6.0 0.1 0.1 peak 180 weight 0.11000E+01 volume 1683.06287 ppm1 6.9129300 ppm2 4.2096953 ASSI ( resid 38 and name HD1 ) ( resid 38 and name HA ) 6.0 0.1 0.1 peak 181 weight 0.11000E+01 volume 5548.34180 ppm1 6.8744702 ppm2 4.2170620 ASSI ( resid 5 and name HD1 ) ( resid 7 and name HD1 ) 6.0 0.1 0.1 peak 182 weight 0.11000E+01 volume 2165.36816 ppm1 6.8526149 ppm2 4.0828052 OR ( resid 5 and name HE1 ) ( resid 7 and name HD1 ) ASSI ( resid 5 and name HD2 ) ( resid 4 and name HA ) 6.0 0.1 0.1 peak 183 weight 0.11000E+01 volume 1825.97803 ppm1 6.8515835 ppm2 3.9870639 OR ( resid 5 and name HD1 ) ( resid 4 and name HA ) ASSI ( resid 11 and name HD2 ) ( resid 13 and name HB1 ) 6.0 0.1 0.1 peak 184 weight 0.11000E+01 volume 21394.27344 ppm1 6.8387842 ppm2 3.9216909 ASSI ( resid 11 and name HD2 ) ( resid 13 and name HB2 ) 6.0 0.1 0.1 peak 185 weight 0.11000E+01 volume 7667.18359 ppm1 6.8381224 ppm2 3.7707541 ASSI ( resid 20 and name HE22 ) ( resid 17 and name HB2 ) 6.0 0.1 0.1 peak 186 weight 0.11000E+01 volume 1232.86780 ppm1 6.9935083 ppm2 3.7813420 OR ( resid 20 and name HE22 ) ( resid 35 and name HD1 ) ASSI ( resid 11 and name HE2 ) ( resid 13 and name HB2 ) 6.0 0.1 0.1 peak 187 weight 0.11000E+01 volume 10083.53613 ppm1 6.7233658 ppm2 3.7699499 ASSI ( resid 11 and name HE2 ) ( resid 13 and name HB1 ) 6.0 0.1 0.1 peak 188 weight 0.11000E+01 volume 18022.23438 ppm1 6.7232814 ppm2 3.9235482 ASSI ( resid 11 and name HE2 ) ( resid 10 and name HA1 ) 6.0 0.1 0.1 peak 189 weight 0.11000E+01 volume 2421.26709 ppm1 6.7222443 ppm2 4.6705103 OR ( resid 11 and name HE2 ) ( resid 13 and name HA ) OR ( resid 11 and name HE1 ) ( resid 10 and name HA1 ) OR ( resid 11 and name HE1 ) ( resid 13 and name HA ) ASSI ( resid 11 and name HE2 ) ( resid 16 and name HA ) 6.0 0.1 0.1 peak 190 weight 0.11000E+01 volume 5688.83350 ppm1 6.7248087 ppm2 4.8482590 ASSI ( resid 11 and name HD1 ) ( resid 11 and name HB1 ) 6.0 0.1 0.1 peak 191 weight 0.11000E+01 volume 28560.57422 ppm1 6.8369203 ppm2 3.1242626 OR ( resid 11 and name HD2 ) ( resid 11 and name HB1 ) ASSI ( resid 5 and name HD2 ) ( resid 5 and name HB1 ) 6.0 0.1 0.1 peak 192 weight 0.11000E+01 volume 25033.43359 ppm1 6.8523250 ppm2 3.1973660 OR ( resid 5 and name HD1 ) ( resid 5 and name HB1 ) OR ( resid 5 and name HE2 ) ( resid 5 and name HB1 ) ASSI ( resid 38 and name HD1 ) ( resid 38 and name HB1 ) 6.0 0.1 0.1 peak 193 weight 0.11000E+01 volume 6724.57324 ppm1 6.8745074 ppm2 3.2586436 ASSI ( resid 38 and name HD1 ) ( resid 38 and name HB2 ) 6.0 0.1 0.1 peak 194 weight 0.11000E+01 volume 8506.16992 ppm1 6.8714266 ppm2 3.1780150 ASSI ( resid 11 and name HD1 ) ( resid 10 and name HA2 ) 6.0 0.1 0.1 peak 195 weight 0.11000E+01 volume 5587.87109 ppm1 6.8412337 ppm2 3.2489684 ASSI ( resid 38 and name HZ3 ) ( resid 40 and name HB1 ) 6.0 0.1 0.1 peak 196 weight 0.11000E+01 volume 3710.25098 ppm1 6.9133449 ppm2 3.1693597 OR ( resid 38 and name HZ3 ) ( resid 40 and name HB2 ) ASSI ( resid 11 and name HE1 ) ( resid 11 and name HB1 ) 6.0 0.1 0.1 peak 197 weight 0.11000E+01 volume 3093.53027 ppm1 6.7235432 ppm2 3.1253376 OR ( resid 11 and name HE2 ) ( resid 11 and name HB1 ) ASSI ( resid 5 and name HE2 ) ( resid 4 and name HE2 ) 6.0 0.1 0.1 peak 198 weight 0.11000E+01 volume 1937.25952 ppm1 6.8529096 ppm2 3.0267918 OR ( resid 5 and name HE2 ) ( resid 4 and name HE1 ) OR ( resid 5 and name HD2 ) ( resid 4 and name HE2 ) OR ( resid 5 and name HD2 ) ( resid 4 and name HE1 ) OR ( resid 5 and name HE1 ) ( resid 4 and name HE2 ) OR ( resid 5 and name HE1 ) ( resid 4 and name HE1 ) ASSI ( resid 14 and name HD22 ) ( resid 14 and name HB1 ) 6.0 0.1 0.1 peak 199 weight 0.11000E+01 volume 14686.04688 ppm1 6.9877167 ppm2 2.9813259 OR ( resid 14 and name HD22 ) ( resid 14 and name HB2 ) ASSI ( resid 11 and name HE2 ) ( resid 11 and name HB2 ) 6.0 0.1 0.1 peak 200 weight 0.11000E+01 volume 4095.12402 ppm1 6.7235842 ppm2 2.8615456 OR ( resid 11 and name HE1 ) ( resid 11 and name HB2 ) ASSI ( resid 5 and name HD1 ) ( resid 5 and name HB2 ) 6.0 0.1 0.1 peak 201 weight 0.11000E+01 volume 59508.01172 ppm1 6.8424659 ppm2 2.8565755 OR ( resid 5 and name HD1 ) ( resid 11 and name HB2 ) OR ( resid 11 and name HD2 ) ( resid 5 and name HB2 ) OR ( resid 11 and name HD2 ) ( resid 11 and name HB2 ) OR ( resid 5 and name HD2 ) ( resid 5 and name HB2 ) OR ( resid 5 and name HD2 ) ( resid 11 and name HB2 ) OR ( resid 11 and name HD1 ) ( resid 5 and name HB2 ) OR ( resid 11 and name HD1 ) ( resid 11 and name HB2 ) OR ( resid 5 and name HE1 ) ( resid 5 and name HB2 ) OR ( resid 5 and name HE1 ) ( resid 11 and name HB2 ) OR ( resid 5 and name HE2 ) ( resid 5 and name HB2 ) OR ( resid 5 and name HE2 ) ( resid 11 and name HB2 ) ASSI ( resid 31 and name HD2 ) ( resid 31 and name HB1 ) 6.0 0.1 0.1 peak 202 weight 0.11000E+01 volume 22715.66992 ppm1 6.9994578 ppm2 2.8020058 OR ( resid 31 and name HD1 ) ( resid 31 and name HB1 ) OR ( resid 31 and name HE2 ) ( resid 31 and name HB1 ) ASSI ( resid 11 and name HE2 ) ( resid 33 and name HB1 ) 6.0 0.1 0.1 peak 203 weight 0.11000E+01 volume 3573.98193 ppm1 6.7224054 ppm2 2.3613989 ASSI ( resid 5 and name HD1 ) ( resid 7 and name HB1 ) 6.0 0.1 0.1 peak 204 weight 0.11000E+01 volume 7113.11914 ppm1 6.8523860 ppm2 2.4726882 OR ( resid 5 and name HE1 ) ( resid 7 and name HB1 ) ASSI ( resid 22 and name HZ3 ) ( resid 31 and name HB2 ) 6.0 0.1 0.1 peak 205 weight 0.11000E+01 volume 2163.09644 ppm1 6.9231853 ppm2 2.5209453 ASSI ( resid 31 and name HD1 ) ( resid 31 and name HB2 ) 6.0 0.1 0.1 peak 206 weight 0.11000E+01 volume 38136.52344 ppm1 6.9998693 ppm2 2.5235376 OR ( resid 31 and name HD1 ) ( resid 22 and name HB2 ) OR ( resid 31 and name HD2 ) ( resid 31 and name HB2 ) OR ( resid 31 and name HD2 ) ( resid 22 and name HB2 ) OR ( resid 31 and name HE1 ) ( resid 31 and name HB2 ) OR ( resid 31 and name HE1 ) ( resid 22 and name HB2 ) OR ( resid 31 and name HE2 ) ( resid 31 and name HB2 ) OR ( resid 31 and name HE2 ) ( resid 22 and name HB2 ) ASSI ( resid 20 and name HE22 ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 207 weight 0.11000E+01 volume 9737.31445 ppm1 6.9973788 ppm2 2.3669918 OR ( resid 20 and name HE22 ) ( resid 30 and name HG2 ) OR ( resid 20 and name HE22 ) ( resid 30 and name HG1 ) OR ( resid 20 and name HE22 ) ( resid 33 and name HB1 ) OR ( resid 31 and name HD1 ) ( resid 20 and name HG1 ) OR ( resid 31 and name HD1 ) ( resid 30 and name HG2 ) OR ( resid 31 and name HD1 ) ( resid 30 and name HG1 ) OR ( resid 31 and name HD1 ) ( resid 33 and name HB1 ) OR ( resid 31 and name HE1 ) ( resid 20 and name HG1 ) OR ( resid 31 and name HE1 ) ( resid 30 and name HG2 ) OR ( resid 31 and name HE1 ) ( resid 30 and name HG1 ) OR ( resid 31 and name HE1 ) ( resid 33 and name HB1 ) ASSI ( resid 20 and name HE22 ) ( resid 20 and name HG2 ) 6.0 0.1 0.1 peak 208 weight 0.11000E+01 volume 4212.21094 ppm1 6.9893832 ppm2 2.2526116 ASSI ( resid 31 and name HD2 ) ( resid 30 and name HE1 ) 6.0 0.1 0.1 peak 209 weight 0.11000E+01 volume 7146.11719 ppm1 7.0001059 ppm2 2.0834134 OR ( resid 31 and name HE2 ) ( resid 30 and name HE1 ) ASSI ( resid 5 and name HD1 ) ( resid 4 and name HB1 ) 6.0 0.1 0.1 peak 210 weight 0.11000E+01 volume 18504.70508 ppm1 6.8525481 ppm2 1.8670634 OR ( resid 5 and name HE1 ) ( resid 4 and name HB1 ) OR ( resid 5 and name HD2 ) ( resid 4 and name HB1 ) OR ( resid 5 and name HE2 ) ( resid 4 and name HB1 ) ASSI ( resid 31 and name HD1 ) ( resid 30 and name HB1 ) 6.0 0.1 0.1 peak 211 weight 0.11000E+01 volume 13604.11523 ppm1 6.9998512 ppm2 1.9107913 OR ( resid 31 and name HD1 ) ( resid 20 and name HB1 ) OR ( resid 31 and name HD1 ) ( resid 30 and name HB2 ) OR ( resid 20 and name HE22 ) ( resid 30 and name HB1 ) OR ( resid 20 and name HE22 ) ( resid 20 and name HB1 ) OR ( resid 20 and name HE22 ) ( resid 30 and name HB2 ) OR ( resid 31 and name HE1 ) ( resid 30 and name HB1 ) OR ( resid 31 and name HE1 ) ( resid 20 and name HB1 ) OR ( resid 31 and name HE1 ) ( resid 30 and name HB2 ) ASSI ( resid 5 and name HD1 ) ( resid 4 and name HB2 ) 6.0 0.1 0.1 peak 212 weight 0.11000E+01 volume 6719.56689 ppm1 6.8534956 ppm2 1.7382712 OR ( resid 5 and name HE1 ) ( resid 4 and name HB2 ) OR ( resid 5 and name HD2 ) ( resid 4 and name HB2 ) OR ( resid 5 and name HE2 ) ( resid 4 and name HB2 ) ASSI ( resid 20 and name HN ) ( resid 17 and name HB2 ) 6.0 0.1 0.1 peak 213 weight 0.11000E+01 volume 1414.45605 ppm1 7.2576566 ppm2 3.7791822 ASSI ( resid 28 and name HN ) ( resid 27 and name HA2 ) 6.0 0.1 0.1 peak 214 weight 0.11000E+01 volume 3855.77588 ppm1 7.3297496 ppm2 3.7168295 ASSI ( resid 38 and name HH2 ) ( resid 40 and name HB1 ) 6.0 0.1 0.1 peak 215 weight 0.11000E+01 volume 3580.43311 ppm1 7.0718684 ppm2 3.1692567 OR ( resid 38 and name HH2 ) ( resid 40 and name HB2 ) ASSI ( resid 5 and name HN ) ( resid 25 and name HB1 ) 6.0 0.1 0.1 peak 216 weight 0.11000E+01 volume 1418.93591 ppm1 7.1892610 ppm2 3.3708787 ASSI ( resid 39 and name HN ) ( resid 38 and name HB2 ) 6.0 0.1 0.1 peak 217 weight 0.11000E+01 volume 8800.98242 ppm1 7.1920371 ppm2 3.1873994 OR ( resid 39 and name HN ) ( resid 26 and name HB2 ) OR ( resid 5 and name HN ) ( resid 38 and name HB2 ) OR ( resid 5 and name HN ) ( resid 26 and name HB2 ) ASSI ( resid 39 and name HN ) ( resid 38 and name HB1 ) 6.0 0.1 0.1 peak 218 weight 0.11000E+01 volume 7949.39404 ppm1 7.1911097 ppm2 3.2558486 OR ( resid 39 and name HN ) ( resid 26 and name HB1 ) OR ( resid 5 and name HN ) ( resid 38 and name HB1 ) OR ( resid 5 and name HN ) ( resid 26 and name HB1 ) ASSI ( resid 11 and name HN ) ( resid 10 and name HA2 ) 6.0 0.1 0.1 peak 219 weight 0.11000E+01 volume 14816.51270 ppm1 7.2298622 ppm2 3.2539594 ASSI ( resid 40 and name HD1 ) ( resid 40 and name HB1 ) 6.0 0.1 0.1 peak 220 weight 0.11000E+01 volume 15067.52832 ppm1 7.2436633 ppm2 3.1696808 OR ( resid 40 and name HD1 ) ( resid 40 and name HB2 ) ASSI ( resid 38 and name HE3 ) ( resid 38 and name HB1 ) 6.0 0.1 0.1 peak 221 weight 0.11000E+01 volume 14645.10059 ppm1 7.3716497 ppm2 3.2597187 ASSI ( resid 38 and name HE3 ) ( resid 38 and name HB2 ) 6.0 0.1 0.1 peak 222 weight 0.11000E+01 volume 11488.71777 ppm1 7.3704176 ppm2 3.1801651 ASSI ( resid 28 and name HN ) ( resid 25 and name HB2 ) 6.0 0.1 0.1 peak 223 weight 0.11000E+01 volume 4914.37695 ppm1 7.3361773 ppm2 3.1689563 ASSI ( resid 41 and name HN ) ( resid 40 and name HB2 ) 6.0 0.1 0.1 peak 224 weight 0.11000E+01 volume 5683.84229 ppm1 7.2964759 ppm2 3.1715648 OR ( resid 41 and name HN ) ( resid 40 and name HB1 ) ASSI ( resid 28 and name HN ) ( resid 28 and name HB1 ) 6.0 0.1 0.1 peak 225 weight 0.11000E+01 volume 6325.70410 ppm1 7.3315983 ppm2 3.0232079 ASSI ( resid 22 and name HD1 ) ( resid 22 and name HB1 ) 6.0 0.1 0.1 peak 226 weight 0.11000E+01 volume 4924.71582 ppm1 7.3706732 ppm2 2.9789777 ASSI ( resid 11 and name HN ) ( resid 11 and name HB2 ) 6.0 0.1 0.1 peak 227 weight 0.11000E+01 volume 1479.29150 ppm1 7.2314019 ppm2 2.8608294 ASSI ( resid 5 and name HN ) ( resid 5 and name HB2 ) 6.0 0.1 0.1 peak 228 weight 0.11000E+01 volume 3654.68848 ppm1 7.1970439 ppm2 2.8526964 ASSI ( resid 20 and name HN ) ( resid 16 and name HB1 ) 6.0 0.1 0.1 peak 229 weight 0.11000E+01 volume 2307.91138 ppm1 7.2669072 ppm2 2.7306924 ASSI ( resid 22 and name HD1 ) ( resid 16 and name HB1 ) 6.0 0.1 0.1 peak 230 weight 0.11000E+01 volume 1573.65906 ppm1 7.3706441 ppm2 2.7293885 ASSI ( resid 28 and name HN ) ( resid 28 and name HB2 ) 6.0 0.1 0.1 peak 231 weight 0.11000E+01 volume 2708.72681 ppm1 7.3322144 ppm2 2.5805030 ASSI ( resid 22 and name HD1 ) ( resid 22 and name HB2 ) 6.0 0.1 0.1 peak 232 weight 0.11000E+01 volume 2432.35083 ppm1 7.3706493 ppm2 2.5377617 ASSI ( resid 38 and name HZ2 ) ( resid 7 and name HB1 ) 6.0 0.1 0.1 peak 233 weight 0.11000E+01 volume 1255.90564 ppm1 7.3373308 ppm2 2.4776576 ASSI ( resid 9 and name HN ) ( resid 7 and name HB1 ) 6.0 0.1 0.1 peak 234 weight 0.11000E+01 volume 2590.53491 ppm1 7.1738582 ppm2 2.4732523 ASSI ( resid 20 and name HN ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 235 weight 0.11000E+01 volume 9430.81250 ppm1 7.2610364 ppm2 2.3751976 ASSI ( resid 11 and name HN ) ( resid 33 and name HB1 ) 6.0 0.1 0.1 peak 236 weight 0.11000E+01 volume 1520.53821 ppm1 7.2290735 ppm2 2.3682332 ASSI ( resid 20 and name HN ) ( resid 20 and name HG2 ) 6.0 0.1 0.1 peak 237 weight 0.11000E+01 volume 4006.15771 ppm1 7.2619019 ppm2 2.2490008 ASSI ( resid 9 and name HN ) ( resid 9 and name HB ) 6.0 0.1 0.1 peak 238 weight 0.11000E+01 volume 15705.92969 ppm1 7.1712646 ppm2 2.0247965 ASSI ( resid 9 and name HN ) ( resid 8 and name HB2 ) 6.0 0.1 0.1 peak 239 weight 0.11000E+01 volume 7800.88135 ppm1 7.1718421 ppm2 1.9297388 OR ( resid 9 and name HN ) ( resid 8 and name HB1 ) ASSI ( resid 9 and name HN ) ( resid 7 and name HB2 ) 6.0 0.1 0.1 peak 240 weight 0.11000E+01 volume 8342.04395 ppm1 7.1723819 ppm2 1.8769594 OR ( resid 9 and name HN ) ( resid 2 and name HB ) OR ( resid 40 and name HH2 ) ( resid 7 and name HB2 ) OR ( resid 40 and name HH2 ) ( resid 2 and name HB ) ASSI ( resid 20 and name HN ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 241 weight 0.11000E+01 volume 9619.30566 ppm1 7.2609591 ppm2 1.8441416 ASSI ( resid 20 and name HN ) ( resid 20 and name HB1 ) 6.0 0.1 0.1 peak 242 weight 0.11000E+01 volume 17982.33984 ppm1 7.2608013 ppm2 1.9242476 ASSI ( resid 22 and name HD1 ) ( resid 20 and name HB1 ) 6.0 0.1 0.1 peak 243 weight 0.11000E+01 volume 804.42639 ppm1 7.3714147 ppm2 1.9244521 ASSI ( resid 22 and name HD1 ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 244 weight 0.11000E+01 volume 927.92517 ppm1 7.3708739 ppm2 1.8437504 ASSI ( resid 5 and name HN ) ( resid 4 and name HB1 ) 6.0 0.1 0.1 peak 245 weight 0.11000E+01 volume 9805.35059 ppm1 7.1974664 ppm2 1.8707718 ASSI ( resid 38 and name HH2 ) ( resid 7 and name HG1 ) 6.0 0.1 0.1 peak 246 weight 0.11000E+01 volume 1550.03528 ppm1 7.0729389 ppm2 1.7543477 ASSI ( resid 9 and name HN ) ( resid 7 and name HG1 ) 6.0 0.1 0.1 peak 247 weight 0.11000E+01 volume 1454.63916 ppm1 7.1783390 ppm2 1.7467495 ASSI ( resid 38 and name HZ2 ) ( resid 7 and name HG1 ) 6.0 0.1 0.1 peak 248 weight 0.11000E+01 volume 2673.18604 ppm1 7.3389239 ppm2 1.7579615 ASSI ( resid 38 and name HE3 ) ( resid 21 and name HB ) 6.0 0.1 0.1 peak 249 weight 0.11000E+01 volume 771.70758 ppm1 7.3731561 ppm2 1.7144434 ASSI ( resid 38 and name HE3 ) ( resid 21 and name HG11 ) 6.0 0.1 0.1 peak 250 weight 0.11000E+01 volume 715.12872 ppm1 7.3708739 ppm2 1.6363089 ASSI ( resid 41 and name HN ) ( resid 41 and name HB2 ) 6.0 0.1 0.1 peak 251 weight 0.11000E+01 volume 3083.53760 ppm1 7.2949734 ppm2 1.6329176 OR ( resid 41 and name HN ) ( resid 41 and name HB1 ) ASSI ( resid 41 and name HN ) ( resid 41 and name HD2 ) 6.0 0.1 0.1 peak 252 weight 0.11000E+01 volume 6650.51660 ppm1 7.2967043 ppm2 1.5413606 OR ( resid 41 and name HN ) ( resid 41 and name HD1 ) ASSI ( resid 5 and name HN ) ( resid 3 and name HB1 ) 6.0 0.1 0.1 peak 253 weight 0.11000E+01 volume 18765.76953 ppm1 7.1965785 ppm2 1.6555856 OR ( resid 5 and name HN ) ( resid 3 and name HG ) OR ( resid 40 and name HZ3 ) ( resid 3 and name HB1 ) OR ( resid 40 and name HZ3 ) ( resid 3 and name HG ) ASSI ( resid 9 and name HN ) ( resid 8 and name HG2 ) 6.0 0.1 0.1 peak 254 weight 0.11000E+01 volume 1508.34595 ppm1 7.1643400 ppm2 1.5888348 OR ( resid 9 and name HN ) ( resid 8 and name HG1 ) ASSI ( resid 39 and name HN ) ( resid 39 and name HD2 ) 6.0 0.1 0.1 peak 255 weight 0.11000E+01 volume 6527.85107 ppm1 7.1880975 ppm2 1.5183476 OR ( resid 39 and name HN ) ( resid 39 and name HD1 ) ASSI ( resid 31 and name HN ) ( resid 30 and name HB2 ) 6.0 0.1 0.1 peak 256 weight 0.11000E+01 volume 8701.33789 ppm1 7.8705502 ppm2 1.9093627 OR ( resid 31 and name HN ) ( resid 30 and name HB1 ) ASSI ( resid 37 and name HN ) ( resid 35 and name HB2 ) 6.0 0.1 0.1 peak 257 weight 0.11000E+01 volume 9196.30859 ppm1 7.7720618 ppm2 2.0902097 ASSI ( resid 37 and name HN ) ( resid 35 and name HG2 ) 6.0 0.1 0.1 peak 258 weight 0.11000E+01 volume 2539.88135 ppm1 7.7712383 ppm2 2.1603739 ASSI ( resid 20 and name HE21 ) ( resid 20 and name HG2 ) 6.0 0.1 0.1 peak 259 weight 0.11000E+01 volume 10120.22949 ppm1 7.6426115 ppm2 2.2524037 ASSI ( resid 20 and name HE21 ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 260 weight 0.11000E+01 volume 9185.37305 ppm1 7.6414657 ppm2 2.3708825 OR ( resid 20 and name HE21 ) ( resid 30 and name HG1 ) OR ( resid 20 and name HE21 ) ( resid 33 and name HB1 ) OR ( resid 15 and name HN ) ( resid 20 and name HG1 ) OR ( resid 15 and name HN ) ( resid 30 and name HG1 ) OR ( resid 15 and name HN ) ( resid 33 and name HB1 ) ASSI ( resid 37 and name HN ) ( resid 35 and name HB1 ) 6.0 0.1 0.1 peak 261 weight 0.11000E+01 volume 3557.82446 ppm1 7.7725258 ppm2 2.5143824 ASSI ( resid 15 and name HN ) ( resid 14 and name HB2 ) 6.0 0.1 0.1 peak 262 weight 0.11000E+01 volume 7722.64990 ppm1 7.6417265 ppm2 2.9836032 OR ( resid 15 and name HN ) ( resid 14 and name HB1 ) ASSI ( resid 14 and name HD21 ) ( resid 14 and name HB1 ) 6.0 0.1 0.1 peak 263 weight 0.11000E+01 volume 12347.62988 ppm1 7.7341537 ppm2 2.9885485 OR ( resid 14 and name HD21 ) ( resid 14 and name HB2 ) ASSI ( resid 40 and name HE3 ) ( resid 40 and name HB2 ) 6.0 0.1 0.1 peak 264 weight 0.11000E+01 volume 14256.40820 ppm1 7.7187490 ppm2 3.1705327 OR ( resid 40 and name HE3 ) ( resid 40 and name HB1 ) ASSI ( resid 40 and name HN ) ( resid 40 and name HB1 ) 6.0 0.1 0.1 peak 265 weight 0.11000E+01 volume 23882.75586 ppm1 7.6691723 ppm2 3.1703701 OR ( resid 40 and name HN ) ( resid 40 and name HB2 ) ASSI ( resid 37 and name HN ) ( resid 38 and name HB2 ) 6.0 0.1 0.1 peak 266 weight 0.11000E+01 volume 1379.46143 ppm1 7.7712383 ppm2 3.1824012 ASSI ( resid 26 and name HN ) ( resid 26 and name HB2 ) 6.0 0.1 0.1 peak 267 weight 0.11000E+01 volume 6172.35889 ppm1 7.8464451 ppm2 3.1903999 ASSI ( resid 26 and name HN ) ( resid 26 and name HB1 ) 6.0 0.1 0.1 peak 268 weight 0.11000E+01 volume 7612.71582 ppm1 7.8442674 ppm2 3.2506454 ASSI ( resid 26 and name HN ) ( resid 25 and name HB1 ) 6.0 0.1 0.1 peak 269 weight 0.11000E+01 volume 1798.64661 ppm1 7.8420992 ppm2 3.3724556 ASSI ( resid 15 and name HN ) ( resid 13 and name HB2 ) 6.0 0.1 0.1 peak 270 weight 0.11000E+01 volume 7525.66064 ppm1 7.6410193 ppm2 3.7739217 OR ( resid 15 and name HN ) ( resid 17 and name HB2 ) OR ( resid 20 and name HE21 ) ( resid 13 and name HB2 ) OR ( resid 20 and name HE21 ) ( resid 17 and name HB2 ) ASSI ( resid 26 and name HN ) ( resid 4 and name HA ) 6.0 0.1 0.1 peak 271 weight 0.11000E+01 volume 743.19702 ppm1 7.8488698 ppm2 3.9834130 ASSI ( resid 37 and name HN ) ( resid 37 and name HB2 ) 6.0 0.1 0.1 peak 272 weight 0.11000E+01 volume 11223.74219 ppm1 7.7700524 ppm2 3.8479006 ASSI ( resid 15 and name HN ) ( resid 13 and name HB1 ) 6.0 0.1 0.1 peak 273 weight 0.11000E+01 volume 2222.95288 ppm1 7.6403422 ppm2 3.9222643 OR ( resid 20 and name HE21 ) ( resid 13 and name HB1 ) ASSI ( resid 38 and name HN ) ( resid 37 and name HB2 ) 6.0 0.1 0.1 peak 274 weight 0.11000E+01 volume 929.34198 ppm1 8.0737734 ppm2 3.8573306 ASSI ( resid 19 and name HN ) ( resid 17 and name HB2 ) 6.0 0.1 0.1 peak 275 weight 0.11000E+01 volume 1430.95007 ppm1 8.0622501 ppm2 3.7812033 ASSI ( resid 17 and name HN ) ( resid 17 and name HB2 ) 6.0 0.1 0.1 peak 276 weight 0.11000E+01 volume 6381.48730 ppm1 8.3769522 ppm2 3.7822783 ASSI ( resid 38 and name HN ) ( resid 38 and name HB1 ) 6.0 0.1 0.1 peak 277 weight 0.11000E+01 volume 28547.49414 ppm1 8.0715876 ppm2 3.2545755 ASSI ( resid 38 and name HN ) ( resid 38 and name HB2 ) 6.0 0.1 0.1 peak 278 weight 0.11000E+01 volume 24699.42383 ppm1 8.0716887 ppm2 3.1840971 ASSI ( resid 10 and name HN ) ( resid 10 and name HA2 ) 6.0 0.1 0.1 peak 279 weight 0.11000E+01 volume 23331.37891 ppm1 8.2364340 ppm2 3.2548997 ASSI ( resid 23 and name HN ) ( resid 31 and name HB1 ) 6.0 0.1 0.1 peak 280 weight 0.11000E+01 volume 1507.08435 ppm1 8.1294136 ppm2 2.8074663 ASSI ( resid 23 and name HN ) ( resid 22 and name HB2 ) 6.0 0.1 0.1 peak 281 weight 0.11000E+01 volume 1413.14136 ppm1 8.1271391 ppm2 2.5374348 ASSI ( resid 23 and name HN ) ( resid 32 and name HB2 ) 6.0 0.1 0.1 peak 282 weight 0.11000E+01 volume 676.36023 ppm1 8.1257248 ppm2 2.2666745 ASSI ( resid 38 and name HN ) ( resid 35 and name HG2 ) 6.0 0.1 0.1 peak 283 weight 0.11000E+01 volume 3349.27905 ppm1 8.0731964 ppm2 2.1657312 OR ( resid 38 and name HN ) ( resid 35 and name HG1 ) ASSI ( resid 38 and name HN ) ( resid 35 and name HB2 ) 6.0 0.1 0.1 peak 284 weight 0.11000E+01 volume 3492.61572 ppm1 8.0716772 ppm2 2.0879443 ASSI ( resid 19 and name HN ) ( resid 18 and name HB2 ) 6.0 0.1 0.1 peak 285 weight 0.11000E+01 volume 4012.95654 ppm1 8.0530386 ppm2 2.0073154 OR ( resid 19 and name HN ) ( resid 18 and name HB1 ) ASSI ( resid 10 and name HN ) ( resid 9 and name HB ) 6.0 0.1 0.1 peak 286 weight 0.11000E+01 volume 1069.15540 ppm1 8.2309465 ppm2 2.0251613 ASSI ( resid 10 and name HN ) ( resid 7 and name HB2 ) 6.0 0.1 0.1 peak 287 weight 0.11000E+01 volume 1998.20068 ppm1 8.2364845 ppm2 1.8740667 ASSI ( resid 17 and name HN ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 288 weight 0.11000E+01 volume 990.20709 ppm1 8.3790359 ppm2 1.8371854 ASSI ( resid 17 and name HN ) ( resid 20 and name HB1 ) 6.0 0.1 0.1 peak 289 weight 0.11000E+01 volume 5469.44531 ppm1 8.3762665 ppm2 1.9299836 ASSI ( resid 17 and name HN ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 290 weight 0.11000E+01 volume 1456.95422 ppm1 8.3700361 ppm2 2.3678010 OR ( resid 17 and name HN ) ( resid 33 and name HB1 ) ASSI ( resid 17 and name HN ) ( resid 16 and name HB1 ) 6.0 0.1 0.1 peak 291 weight 0.11000E+01 volume 12310.40430 ppm1 8.3743591 ppm2 2.7286966 ASSI ( resid 2 and name HN ) ( resid 1 and name HA ) 6.0 0.1 0.1 peak 292 weight 0.11000E+01 volume 20218.09766 ppm1 8.6594601 ppm2 3.9777555 ASSI ( resid 14 and name HN ) ( resid 13 and name HB2 ) 6.0 0.1 0.1 peak 293 weight 0.11000E+01 volume 2139.90381 ppm1 8.7180147 ppm2 3.7696657 ASSI ( resid 18 and name HN ) ( resid 17 and name HB2 ) 6.0 0.1 0.1 peak 294 weight 0.11000E+01 volume 4000.62988 ppm1 8.7923307 ppm2 3.7789872 ASSI ( resid 14 and name HN ) ( resid 13 and name HB1 ) 6.0 0.1 0.1 peak 295 weight 0.11000E+01 volume 1332.09717 ppm1 8.7214327 ppm2 3.9245520 ASSI ( resid 3 and name HN ) ( resid 25 and name HB2 ) 6.0 0.1 0.1 peak 296 weight 0.11000E+01 volume 1186.70618 ppm1 8.8217382 ppm2 3.1665678 ASSI ( resid 14 and name HN ) ( resid 14 and name HB1 ) 6.0 0.1 0.1 peak 297 weight 0.11000E+01 volume 14580.73926 ppm1 8.7200489 ppm2 2.9919026 OR ( resid 14 and name HN ) ( resid 14 and name HB2 ) ASSI ( resid 32 and name HN ) ( resid 31 and name HB1 ) 6.0 0.1 0.1 peak 298 weight 0.11000E+01 volume 19153.48047 ppm1 8.8764973 ppm2 2.8086858 ASSI ( resid 33 and name HN ) ( resid 32 and name HB1 ) 6.0 0.1 0.1 peak 299 weight 0.11000E+01 volume 2132.74023 ppm1 8.6579380 ppm2 2.8237197 ASSI ( resid 32 and name HN ) ( resid 31 and name HB2 ) 6.0 0.1 0.1 peak 300 weight 0.11000E+01 volume 3830.02441 ppm1 8.8758059 ppm2 2.5166879 ASSI ( resid 34 and name HN ) ( resid 33 and name HB1 ) 6.0 0.1 0.1 peak 301 weight 0.11000E+01 volume 3882.80518 ppm1 8.7857342 ppm2 2.3631010 ASSI ( resid 32 and name HN ) ( resid 32 and name HB2 ) 6.0 0.1 0.1 peak 302 weight 0.11000E+01 volume 14601.72852 ppm1 8.8752575 ppm2 2.2623398 ASSI ( resid 8 and name HN ) ( resid 7 and name HB1 ) 6.0 0.1 0.1 peak 303 weight 0.11000E+01 volume 3469.06519 ppm1 8.7026348 ppm2 2.4695117 ASSI ( resid 33 and name HN ) ( resid 31 and name HB2 ) 6.0 0.1 0.1 peak 304 weight 0.11000E+01 volume 605.32458 ppm1 8.6589212 ppm2 2.5197637 ASSI ( resid 33 and name HN ) ( resid 33 and name HB1 ) 6.0 0.1 0.1 peak 305 weight 0.11000E+01 volume 6158.75000 ppm1 8.6582317 ppm2 2.3608272 ASSI ( resid 36 and name HN ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 306 weight 0.11000E+01 volume 815.66602 ppm1 8.6217155 ppm2 2.3769162 ASSI ( resid 36 and name HN ) ( resid 35 and name HB1 ) 6.0 0.1 0.1 peak 307 weight 0.11000E+01 volume 4806.17725 ppm1 8.6228218 ppm2 2.5105352 ASSI ( resid 33 and name HN ) ( resid 32 and name HB2 ) 6.0 0.1 0.1 peak 308 weight 0.11000E+01 volume 1493.45667 ppm1 8.6564674 ppm2 2.2526739 ASSI ( resid 36 and name HN ) ( resid 20 and name HG2 ) 6.0 0.1 0.1 peak 309 weight 0.11000E+01 volume 1352.31006 ppm1 8.6232958 ppm2 2.2440462 ASSI ( resid 36 and name HN ) ( resid 35 and name HG1 ) 6.0 0.1 0.1 peak 310 weight 0.11000E+01 volume 1122.50977 ppm1 8.6227798 ppm2 2.1571295 ASSI ( resid 36 and name HN ) ( resid 35 and name HB2 ) 6.0 0.1 0.1 peak 311 weight 0.11000E+01 volume 4565.77246 ppm1 8.6232262 ppm2 2.0902097 ASSI ( resid 18 and name HN ) ( resid 18 and name HB2 ) 6.0 0.1 0.1 peak 312 weight 0.11000E+01 volume 14290.67871 ppm1 8.7929506 ppm2 2.0111308 OR ( resid 18 and name HN ) ( resid 18 and name HB1 ) ASSI ( resid 8 and name HN ) ( resid 7 and name HB2 ) 6.0 0.1 0.1 peak 313 weight 0.11000E+01 volume 4909.07715 ppm1 8.7027426 ppm2 1.8808610 ASSI ( resid 8 and name HN ) ( resid 8 and name HB2 ) 6.0 0.1 0.1 peak 314 weight 0.11000E+01 volume 19302.59375 ppm1 8.7041273 ppm2 1.9343985 OR ( resid 8 and name HN ) ( resid 8 and name HB1 ) ASSI ( resid 2 and name HN ) ( resid 2 and name HB ) 6.0 0.1 0.1 peak 315 weight 0.11000E+01 volume 8740.42480 ppm1 8.6585541 ppm2 1.8689039 ASSI ( resid 18 and name HN ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 316 weight 0.11000E+01 volume 3407.41284 ppm1 8.7844286 ppm2 1.8439797 OR ( resid 34 and name HN ) ( resid 20 and name HB2 ) ASSI ( resid 3 and name HN ) ( resid 2 and name HB ) 6.0 0.1 0.1 peak 317 weight 0.11000E+01 volume 1658.25842 ppm1 8.8266916 ppm2 1.8679217 ASSI ( resid 4 and name HN ) ( resid 4 and name HB1 ) 6.0 0.1 0.1 peak 318 weight 0.11000E+01 volume 5916.17285 ppm1 8.9477997 ppm2 1.8546872 OR ( resid 4 and name HN ) ( resid 2 and name HB ) ASSI ( resid 29 and name HN ) ( resid 29 and name HB2 ) 6.0 0.1 0.1 peak 319 weight 0.11000E+01 volume 5044.02100 ppm1 9.0218172 ppm2 1.7858554 OR ( resid 29 and name HN ) ( resid 29 and name HB1 ) ASSI ( resid 21 and name HN ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 320 weight 0.11000E+01 volume 14774.46680 ppm1 9.1608677 ppm2 1.8421204 ASSI ( resid 21 and name HN ) ( resid 20 and name HB1 ) 6.0 0.1 0.1 peak 321 weight 0.11000E+01 volume 7354.06738 ppm1 9.1616516 ppm2 1.9179145 ASSI ( resid 21 and name HN ) ( resid 20 and name HG2 ) 6.0 0.1 0.1 peak 322 weight 0.11000E+01 volume 3145.62329 ppm1 9.1623440 ppm2 2.2525699 ASSI ( resid 21 and name HN ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 323 weight 0.11000E+01 volume 2422.26538 ppm1 9.1637287 ppm2 2.3703523 OR ( resid 21 and name HN ) ( resid 33 and name HB1 ) ASSI ( resid 22 and name HN ) ( resid 22 and name HB2 ) 6.0 0.1 0.1 peak 324 weight 0.11000E+01 volume 5971.74756 ppm1 9.2230492 ppm2 2.5297749 ASSI ( resid 6 and name HN ) ( resid 6 and name HB2 ) 6.0 0.1 0.1 peak 325 weight 0.11000E+01 volume 10692.08984 ppm1 9.1552486 ppm2 2.7899864 ASSI ( resid 6 and name HN ) ( resid 5 and name HB2 ) 6.0 0.1 0.1 peak 326 weight 0.11000E+01 volume 11033.10938 ppm1 9.1535320 ppm2 2.8468492 ASSI ( resid 12 and name HN ) ( resid 12 and name HB2 ) 6.0 0.1 0.1 peak 327 weight 0.11000E+01 volume 9595.06934 ppm1 8.9534149 ppm2 2.7746723 ASSI ( resid 12 and name HN ) ( resid 11 and name HB2 ) 6.0 0.1 0.1 peak 328 weight 0.11000E+01 volume 9725.71777 ppm1 8.9568901 ppm2 2.8631301 ASSI ( resid 22 and name HN ) ( resid 22 and name HB1 ) 6.0 0.1 0.1 peak 329 weight 0.11000E+01 volume 15865.05469 ppm1 9.2202797 ppm2 2.9786437 ASSI ( resid 6 and name HN ) ( resid 6 and name HB1 ) 6.0 0.1 0.1 peak 330 weight 0.11000E+01 volume 8778.55566 ppm1 9.1536283 ppm2 3.1375906 ASSI ( resid 6 and name HN ) ( resid 5 and name HB1 ) 6.0 0.1 0.1 peak 331 weight 0.11000E+01 volume 6895.99561 ppm1 9.1535120 ppm2 3.1969213 OR ( resid 6 and name HN ) ( resid 26 and name HB2 ) ASSI ( resid 12 and name HN ) ( resid 11 and name HB1 ) 6.0 0.1 0.1 peak 332 weight 0.11000E+01 volume 3842.36011 ppm1 8.9520998 ppm2 3.1319742 OR ( resid 12 and name HN ) ( resid 6 and name HB1 ) ASSI ( resid 12 and name HN ) ( resid 12 and name HB1 ) 6.0 0.1 0.1 peak 333 weight 0.11000E+01 volume 2773.02148 ppm1 8.9521341 ppm2 3.4311757 ASSI ( resid 4 and name HN ) ( resid 4 and name HA ) 6.0 0.1 0.1 peak 334 weight 0.11000E+01 volume 3820.53467 ppm1 8.9432669 ppm2 3.9886315 ASSI ( resid 22 and name HE1 ) ( resid 16 and name HB1 ) 6.0 0.1 0.1 peak 335 weight 0.11000E+01 volume 2214.98169 ppm1 9.5686998 ppm2 2.7275002 ASSI ( resid 25 and name HN ) ( resid 24 and name HG21 ) 6.0 0.1 0.1 peak 336 weight 0.11000E+01 volume 3061.18848 ppm1 9.5458813 ppm2 1.2599559 ASSI ( resid 38 and name HE1 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 337 weight 0.11000E+01 volume 1246.55017 ppm1 9.6155329 ppm2 0.8661726 ASSI ( resid 22 and name HN ) ( resid 21 and name HG11 ) 6.0 0.1 0.1 peak 338 weight 0.11000E+01 volume 1518.62817 ppm1 9.2232771 ppm2 1.6560040 ASSI ( resid 22 and name HN ) ( resid 21 and name HB ) 6.0 0.1 0.1 peak 339 weight 0.11000E+01 volume 3048.68140 ppm1 9.2171392 ppm2 1.7087337 ASSI ( resid 21 and name HN ) ( resid 21 and name HG11 ) 6.0 0.1 0.1 peak 340 weight 0.11000E+01 volume 9239.32910 ppm1 9.1601934 ppm2 1.6412320 ASSI ( resid 21 and name HN ) ( resid 21 and name HB ) 6.0 0.1 0.1 peak 341 weight 0.11000E+01 volume 21724.42383 ppm1 9.1603279 ppm2 1.7078518 ASSI ( resid 22 and name HN ) ( resid 21 and name HG12 ) 6.0 0.1 0.1 peak 342 weight 0.11000E+01 volume 2571.92505 ppm1 9.2216187 ppm2 1.2871474 ASSI ( resid 21 and name HN ) ( resid 21 and name HG12 ) 6.0 0.1 0.1 peak 343 weight 0.11000E+01 volume 9810.28125 ppm1 9.1605005 ppm2 1.2897592 OR ( resid 21 and name HN ) ( resid 34 and name HB1 ) ASSI ( resid 22 and name HN ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 344 weight 0.11000E+01 volume 1225.44116 ppm1 9.2207899 ppm2 1.1061808 ASSI ( resid 21 and name HN ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 345 weight 0.11000E+01 volume 2910.15698 ppm1 9.1644049 ppm2 1.1134195 ASSI ( resid 22 and name HN ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 346 weight 0.11000E+01 volume 14802.02832 ppm1 9.2216187 ppm2 0.9614076 ASSI ( resid 21 and name HN ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 347 weight 0.11000E+01 volume 4636.02344 ppm1 9.1644049 ppm2 0.9643031 ASSI ( resid 4 and name HN ) ( resid 3 and name HB1 ) 6.0 0.1 0.1 peak 348 weight 0.11000E+01 volume 3336.35815 ppm1 8.9444904 ppm2 1.6572388 OR ( resid 4 and name HN ) ( resid 3 and name HG ) ASSI ( resid 4 and name HN ) ( resid 4 and name HD1 ) 6.0 0.1 0.1 peak 349 weight 0.11000E+01 volume 792.47052 ppm1 8.9494095 ppm2 1.5657253 ASSI ( resid 4 and name HN ) ( resid 3 and name HB2 ) 6.0 0.1 0.1 peak 350 weight 0.11000E+01 volume 1044.06104 ppm1 8.9438744 ppm2 1.4323429 OR ( resid 4 and name HN ) ( resid 4 and name HG2 ) OR ( resid 4 and name HN ) ( resid 4 and name HG1 ) ASSI ( resid 32 and name HN ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 351 weight 0.11000E+01 volume 4649.51270 ppm1 8.8791142 ppm2 1.4012030 ASSI ( resid 32 and name HN ) ( resid 24 and name HG21 ) 6.0 0.1 0.1 peak 352 weight 0.11000E+01 volume 2606.57422 ppm1 8.8741388 ppm2 1.2607729 ASSI ( resid 3 and name HN ) ( resid 3 and name HB1 ) 6.0 0.1 0.1 peak 353 weight 0.11000E+01 volume 17797.74219 ppm1 8.8221235 ppm2 1.6552927 OR ( resid 3 and name HN ) ( resid 3 and name HG ) ASSI ( resid 34 and name HN ) ( resid 21 and name HB ) 6.0 0.1 0.1 peak 354 weight 0.11000E+01 volume 6615.74316 ppm1 8.7824087 ppm2 1.7046530 ASSI ( resid 3 and name HN ) ( resid 3 and name HB2 ) 6.0 0.1 0.1 peak 355 weight 0.11000E+01 volume 14756.59570 ppm1 8.8238411 ppm2 1.4481752 ASSI ( resid 34 and name HN ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 356 weight 0.11000E+01 volume 17729.07617 ppm1 8.7838135 ppm2 1.2950056 ASSI ( resid 34 and name HN ) ( resid 34 and name HG ) 6.0 0.1 0.1 peak 357 weight 0.11000E+01 volume 9955.63574 ppm1 8.7883492 ppm2 1.2278405 ASSI ( resid 34 and name HN ) ( resid 34 and name HB2 ) 6.0 0.1 0.1 peak 358 weight 0.11000E+01 volume 7360.19531 ppm1 8.7829199 ppm2 1.0057844 ASSI ( resid 3 and name HN ) ( resid 3 and name HD12 ) 6.0 0.1 0.1 peak 359 weight 0.11000E+01 volume 3117.99438 ppm1 8.8268757 ppm2 0.9367961 OR ( resid 3 and name HN ) ( resid 3 and name HD13 ) OR ( resid 3 and name HN ) ( resid 3 and name HD11 ) ASSI ( resid 3 and name HN ) ( resid 2 and name HG11 ) 6.0 0.1 0.1 peak 360 weight 0.11000E+01 volume 2424.91919 ppm1 8.8260469 ppm2 0.8615140 OR ( resid 3 and name HN ) ( resid 2 and name HG13 ) OR ( resid 3 and name HN ) ( resid 2 and name HG12 ) ASSI ( resid 4 and name HN ) ( resid 3 and name HD11 ) 6.0 0.1 0.1 peak 361 weight 0.11000E+01 volume 1306.56665 ppm1 8.9471073 ppm2 0.9324529 OR ( resid 4 and name HN ) ( resid 3 and name HD13 ) OR ( resid 4 and name HN ) ( resid 3 and name HD12 ) ASSI ( resid 8 and name HN ) ( resid 8 and name HG1 ) 6.0 0.1 0.1 peak 362 weight 0.11000E+01 volume 4324.39307 ppm1 8.7035217 ppm2 1.5899786 OR ( resid 8 and name HN ) ( resid 8 and name HG2 ) ASSI ( resid 2 and name HN ) ( resid 41 and name HD2 ) 6.0 0.1 0.1 peak 363 weight 0.11000E+01 volume 3665.18335 ppm1 8.6571312 ppm2 1.5404480 OR ( resid 2 and name HN ) ( resid 41 and name HD1 ) ASSI ( resid 33 and name HN ) ( resid 33 and name HB2 ) 6.0 0.1 0.1 peak 364 weight 0.11000E+01 volume 15584.04297 ppm1 8.6582470 ppm2 1.4589427 ASSI ( resid 36 and name HN ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 365 weight 0.11000E+01 volume 31820.62109 ppm1 8.6226358 ppm2 1.5288647 ASSI ( resid 24 and name HN ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 366 weight 0.11000E+01 volume 18605.14648 ppm1 8.5768518 ppm2 1.3983076 ASSI ( resid 24 and name HN ) ( resid 24 and name HG21 ) 6.0 0.1 0.1 peak 367 weight 0.11000E+01 volume 4982.28174 ppm1 8.5804472 ppm2 1.2571000 ASSI ( resid 36 and name HN ) ( resid 19 and name HG21 ) 6.0 0.1 0.1 peak 368 weight 0.11000E+01 volume 369.97571 ppm1 8.6220417 ppm2 1.2254667 ASSI ( resid 36 and name HN ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 369 weight 0.11000E+01 volume 494.75339 ppm1 8.6218462 ppm2 1.1166334 ASSI ( resid 2 and name HN ) ( resid 1 and name HB1 ) 6.0 0.1 0.1 peak 370 weight 0.11000E+01 volume 1230.57715 ppm1 8.6572819 ppm2 1.6806153 ASSI ( resid 2 and name HN ) ( resid 2 and name HG11 ) 6.0 0.1 0.1 peak 371 weight 0.11000E+01 volume 11949.64941 ppm1 8.6583958 ppm2 0.8659355 OR ( resid 2 and name HN ) ( resid 2 and name HG12 ) OR ( resid 2 and name HN ) ( resid 2 and name HG13 ) OR ( resid 2 and name HN ) ( resid 1 and name HD11 ) OR ( resid 2 and name HN ) ( resid 1 and name HD12 ) OR ( resid 2 and name HN ) ( resid 1 and name HD13 ) ASSI ( resid 2 and name HN ) ( resid 2 and name HG21 ) 6.0 0.1 0.1 peak 372 weight 0.11000E+01 volume 2071.51929 ppm1 8.6639156 ppm2 0.6953402 OR ( resid 2 and name HN ) ( resid 2 and name HG22 ) OR ( resid 2 and name HN ) ( resid 2 and name HG23 ) ASSI ( resid 24 and name HN ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 373 weight 0.11000E+01 volume 1215.20117 ppm1 8.5785103 ppm2 0.6938924 OR ( resid 24 and name HN ) ( resid 3 and name HD23 ) OR ( resid 24 and name HN ) ( resid 3 and name HD22 ) OR ( resid 24 and name HN ) ( resid 2 and name HG21 ) OR ( resid 24 and name HN ) ( resid 2 and name HG22 ) OR ( resid 24 and name HN ) ( resid 2 and name HG23 ) ASSI ( resid 24 and name HN ) ( resid 2 and name HG11 ) 6.0 0.1 0.1 peak 374 weight 0.11000E+01 volume 1049.81018 ppm1 8.5751934 ppm2 0.8589339 OR ( resid 24 and name HN ) ( resid 2 and name HG12 ) OR ( resid 24 and name HN ) ( resid 2 and name HG13 ) ASSI ( resid 10 and name HN ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 375 weight 0.11000E+01 volume 3249.84668 ppm1 8.2347355 ppm2 1.4102046 ASSI ( resid 10 and name HN ) ( resid 9 and name HG12 ) 6.0 0.1 0.1 peak 376 weight 0.11000E+01 volume 3479.82837 ppm1 8.2339058 ppm2 1.3291316 OR ( resid 10 and name HN ) ( resid 9 and name HG11 ) ASSI ( resid 23 and name HN ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 377 weight 0.11000E+01 volume 24422.62500 ppm1 8.1252832 ppm2 1.3986228 ASSI ( resid 38 and name HN ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 378 weight 0.11000E+01 volume 1343.08301 ppm1 8.0709391 ppm2 1.5290956 ASSI ( resid 19 and name HN ) ( resid 18 and name HG2 ) 6.0 0.1 0.1 peak 379 weight 0.11000E+01 volume 1219.13684 ppm1 8.0635653 ppm2 1.6341773 OR ( resid 19 and name HN ) ( resid 18 and name HG1 ) OR ( resid 19 and name HN ) ( resid 21 and name HG11 ) OR ( resid 38 and name HN ) ( resid 18 and name HG2 ) OR ( resid 38 and name HN ) ( resid 18 and name HG1 ) OR ( resid 38 and name HN ) ( resid 21 and name HG11 ) ASSI ( resid 19 and name HN ) ( resid 19 and name HG21 ) 6.0 0.1 0.1 peak 380 weight 0.11000E+01 volume 6572.60107 ppm1 8.0545769 ppm2 1.2274739 ASSI ( resid 38 and name HN ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 381 weight 0.11000E+01 volume 4632.17969 ppm1 8.0714607 ppm2 1.1117647 ASSI ( resid 38 and name HN ) ( resid 34 and name HB2 ) 6.0 0.1 0.1 peak 382 weight 0.11000E+01 volume 1693.86731 ppm1 8.0734329 ppm2 0.9932577 ASSI ( resid 23 and name HN ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 383 weight 0.11000E+01 volume 4367.98340 ppm1 8.1240129 ppm2 0.9599599 ASSI ( resid 10 and name HN ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 384 weight 0.11000E+01 volume 5156.02783 ppm1 8.2351236 ppm2 0.8716482 ASSI ( resid 3 and name HN ) ( resid 3 and name HD23 ) 6.0 0.1 0.1 peak 385 weight 0.11000E+01 volume 10630.40332 ppm1 8.8244801 ppm2 0.6949317 OR ( resid 3 and name HN ) ( resid 3 and name HD21 ) OR ( resid 3 and name HN ) ( resid 3 and name HD22 ) OR ( resid 3 and name HN ) ( resid 2 and name HG22 ) OR ( resid 3 and name HN ) ( resid 2 and name HG23 ) OR ( resid 3 and name HN ) ( resid 2 and name HG21 ) ASSI ( resid 34 and name HN ) ( resid 34 and name HD13 ) 6.0 0.1 0.1 peak 386 weight 0.11000E+01 volume 2601.28857 ppm1 8.7841644 ppm2 -0.0295204 OR ( resid 34 and name HN ) ( resid 34 and name HD11 ) OR ( resid 34 and name HN ) ( resid 34 and name HD12 ) ASSI ( resid 34 and name HN ) ( resid 34 and name HD22 ) 6.0 0.1 0.1 peak 387 weight 0.11000E+01 volume 3520.74951 ppm1 8.7849760 ppm2 -0.2722468 OR ( resid 34 and name HN ) ( resid 34 and name HD23 ) OR ( resid 34 and name HN ) ( resid 34 and name HD21 ) ASSI ( resid 22 and name HE1 ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 388 weight 0.11000E+01 volume 5599.99414 ppm1 9.5692415 ppm2 -0.4849370 ASSI ( resid 17 and name HN ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 389 weight 0.11000E+01 volume 3783.16235 ppm1 8.3777952 ppm2 -0.4927465 ASSI ( resid 10 and name HN ) ( resid 34 and name HD12 ) 6.0 0.1 0.1 peak 390 weight 0.11000E+01 volume 4458.34619 ppm1 8.2351761 ppm2 -0.0309198 OR ( resid 10 and name HN ) ( resid 34 and name HD13 ) OR ( resid 10 and name HN ) ( resid 34 and name HD11 ) ASSI ( resid 23 and name HN ) ( resid 34 and name HD22 ) 6.0 0.1 0.1 peak 391 weight 0.11000E+01 volume 968.93597 ppm1 8.1265011 ppm2 -0.2715588 OR ( resid 23 and name HN ) ( resid 34 and name HD23 ) OR ( resid 23 and name HN ) ( resid 34 and name HD21 ) ASSI ( resid 26 and name HN ) ( resid 2 and name HG21 ) 6.0 0.1 0.1 peak 392 weight 0.11000E+01 volume 1022.63428 ppm1 7.8436971 ppm2 0.7003714 OR ( resid 26 and name HN ) ( resid 2 and name HG22 ) OR ( resid 26 and name HN ) ( resid 2 and name HG23 ) ASSI ( resid 40 and name HE3 ) ( resid 3 and name HD11 ) 6.0 0.1 0.1 peak 393 weight 0.11000E+01 volume 2052.74561 ppm1 7.7201490 ppm2 0.9406950 OR ( resid 40 and name HE3 ) ( resid 3 and name HD12 ) OR ( resid 40 and name HE3 ) ( resid 3 and name HD13 ) ASSI ( resid 37 and name HN ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 394 weight 0.11000E+01 volume 831.87732 ppm1 7.7676249 ppm2 1.1101500 ASSI ( resid 40 and name HN ) ( resid 39 and name HG2 ) 6.0 0.1 0.1 peak 395 weight 0.11000E+01 volume 2393.52368 ppm1 7.6670814 ppm2 1.1546441 OR ( resid 40 and name HN ) ( resid 39 and name HG1 ) ASSI ( resid 14 and name HD21 ) ( resid 15 and name HG21 ) 6.0 0.1 0.1 peak 396 weight 0.11000E+01 volume 887.85492 ppm1 7.7339287 ppm2 1.2401139 ASSI ( resid 15 and name HN ) ( resid 15 and name HG21 ) 6.0 0.1 0.1 peak 397 weight 0.11000E+01 volume 7103.01562 ppm1 7.6408033 ppm2 1.2382394 ASSI ( resid 40 and name HN ) ( resid 39 and name HB1 ) 6.0 0.1 0.1 peak 398 weight 0.11000E+01 volume 2554.79688 ppm1 7.6670785 ppm2 1.3678808 OR ( resid 40 and name HN ) ( resid 39 and name HB2 ) ASSI ( resid 40 and name HN ) ( resid 39 and name HD2 ) 6.0 0.1 0.1 peak 399 weight 0.11000E+01 volume 6023.57129 ppm1 7.6695971 ppm2 1.5189785 OR ( resid 40 and name HN ) ( resid 39 and name HD1 ) ASSI ( resid 37 and name HN ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 400 weight 0.11000E+01 volume 10873.07129 ppm1 7.7723904 ppm2 1.5294129 ASSI ( resid 38 and name HZ2 ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 401 weight 0.11000E+01 volume 3590.08203 ppm1 7.3419900 ppm2 1.4091296 ASSI ( resid 38 and name HE3 ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 402 weight 0.11000E+01 volume 1974.28552 ppm1 7.3720493 ppm2 1.2914385 OR ( resid 38 and name HE3 ) ( resid 21 and name HG12 ) ASSI ( resid 38 and name HE3 ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 403 weight 0.11000E+01 volume 7798.83545 ppm1 7.3705397 ppm2 1.1151941 ASSI ( resid 22 and name HD1 ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 404 weight 0.11000E+01 volume 10051.39062 ppm1 7.3714275 ppm2 0.9706753 OR ( resid 38 and name HE3 ) ( resid 21 and name HG21 ) ASSI ( resid 38 and name HE3 ) ( resid 1 and name HD11 ) 6.0 0.1 0.1 peak 405 weight 0.11000E+01 volume 2611.80835 ppm1 7.3722281 ppm2 0.8639652 OR ( resid 38 and name HE3 ) ( resid 1 and name HD13 ) OR ( resid 38 and name HE3 ) ( resid 1 and name HD12 ) ASSI ( resid 40 and name HZ2 ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 406 weight 0.11000E+01 volume 2769.37427 ppm1 7.5184493 ppm2 0.9550596 ASSI ( resid 22 and name HD1 ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 407 weight 0.11000E+01 volume 5310.48438 ppm1 7.3708410 ppm2 -0.4870201 ASSI ( resid 22 and name HZ2 ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 408 weight 0.11000E+01 volume 2286.06689 ppm1 7.2842903 ppm2 -0.4862624 ASSI ( resid 38 and name HE3 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 409 weight 0.11000E+01 volume 4213.99609 ppm1 7.3722281 ppm2 -0.2697957 OR ( resid 38 and name HE3 ) ( resid 34 and name HD22 ) OR ( resid 38 and name HE3 ) ( resid 34 and name HD23 ) ASSI ( resid 38 and name HZ2 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 410 weight 0.11000E+01 volume 1470.55701 ppm1 7.3382320 ppm2 -0.2741389 OR ( resid 38 and name HZ2 ) ( resid 34 and name HD22 ) OR ( resid 38 and name HZ2 ) ( resid 34 and name HD23 ) ASSI ( resid 38 and name HE3 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 411 weight 0.11000E+01 volume 2433.19312 ppm1 7.3730798 ppm2 -0.0306548 OR ( resid 38 and name HE3 ) ( resid 34 and name HD13 ) OR ( resid 38 and name HE3 ) ( resid 34 and name HD12 ) ASSI ( resid 11 and name HN ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 412 weight 0.11000E+01 volume 922.67657 ppm1 7.2358446 ppm2 -0.0287748 OR ( resid 11 and name HN ) ( resid 34 and name HD12 ) OR ( resid 11 and name HN ) ( resid 34 and name HD13 ) ASSI ( attr store1 < 7.2098088 and attr store1 > 7.1698088 ) ( attr store1 < -0.2541389 and attr store1 > -0.2941389 ) 6.0 0.1 0.1 peak 413 weight 0.11000E+01 volume 724.37531 ppm1 7.1898088 ppm2 -0.2741389 ASSI ( resid 9 and name HN ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 414 weight 0.11000E+01 volume 1252.02649 ppm1 7.1741762 ppm2 -0.0347667 OR ( resid 9 and name HN ) ( resid 34 and name HD12 ) OR ( resid 9 and name HN ) ( resid 34 and name HD13 ) ASSI ( resid 38 and name HZ2 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 415 weight 0.11000E+01 volume 3246.17188 ppm1 7.3407192 ppm2 0.6873418 OR ( resid 38 and name HZ2 ) ( resid 3 and name HD23 ) OR ( resid 38 and name HZ2 ) ( resid 3 and name HD22 ) ASSI ( resid 40 and name HZ3 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 416 weight 0.11000E+01 volume 3559.50732 ppm1 7.1967411 ppm2 0.6896986 OR ( resid 40 and name HZ3 ) ( resid 3 and name HD22 ) OR ( resid 40 and name HZ3 ) ( resid 3 and name HD23 ) ASSI ( resid 40 and name HH2 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 417 weight 0.11000E+01 volume 2466.03198 ppm1 7.1678519 ppm2 0.6945046 OR ( resid 40 and name HH2 ) ( resid 3 and name HD22 ) OR ( resid 40 and name HH2 ) ( resid 3 and name HD23 ) OR ( resid 40 and name HH2 ) ( resid 2 and name HG21 ) ASSI ( resid 38 and name HZ2 ) ( resid 1 and name HD12 ) 6.0 0.1 0.1 peak 418 weight 0.11000E+01 volume 812.98950 ppm1 7.3401141 ppm2 0.8628717 ASSI ( resid 38 and name HZ2 ) ( resid 3 and name HD11 ) 6.0 0.1 0.1 peak 419 weight 0.11000E+01 volume 5753.93750 ppm1 7.3396912 ppm2 0.9364306 OR ( resid 38 and name HZ2 ) ( resid 3 and name HD12 ) OR ( resid 38 and name HZ2 ) ( resid 3 and name HD13 ) ASSI ( resid 40 and name HD1 ) ( resid 1 and name HD11 ) 6.0 0.1 0.1 peak 420 weight 0.11000E+01 volume 525.66382 ppm1 7.2427402 ppm2 0.8600409 OR ( resid 40 and name HD1 ) ( resid 1 and name HD12 ) OR ( resid 40 and name HD1 ) ( resid 1 and name HD13 ) ASSI ( resid 40 and name HD1 ) ( resid 3 and name HD11 ) 6.0 0.1 0.1 peak 421 weight 0.11000E+01 volume 822.43872 ppm1 7.2440100 ppm2 0.9425443 OR ( resid 40 and name HD1 ) ( resid 3 and name HD12 ) OR ( resid 40 and name HD1 ) ( resid 3 and name HD13 ) ASSI ( resid 9 and name HN ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 422 weight 0.11000E+01 volume 22164.94141 ppm1 7.1716237 ppm2 0.8725666 OR ( resid 9 and name HN ) ( resid 1 and name HD12 ) OR ( resid 9 and name HN ) ( resid 1 and name HD13 ) OR ( resid 9 and name HN ) ( resid 1 and name HD11 ) OR ( resid 40 and name HH2 ) ( resid 9 and name HG21 ) OR ( resid 40 and name HH2 ) ( resid 1 and name HD12 ) OR ( resid 40 and name HH2 ) ( resid 1 and name HD13 ) OR ( resid 40 and name HH2 ) ( resid 1 and name HD11 ) ASSI ( resid 40 and name HZ3 ) ( resid 3 and name HD11 ) 6.0 0.1 0.1 peak 423 weight 0.11000E+01 volume 3662.05249 ppm1 7.1964703 ppm2 0.9381773 OR ( resid 40 and name HZ3 ) ( resid 3 and name HD12 ) OR ( resid 40 and name HZ3 ) ( resid 3 and name HD13 ) ASSI ( resid 9 and name HN ) ( resid 9 and name HD11 ) 6.0 0.1 0.1 peak 424 weight 0.11000E+01 volume 3430.04272 ppm1 7.1711893 ppm2 0.9780030 ASSI ( resid 41 and name HN ) ( resid 41 and name HG2 ) 6.0 0.1 0.1 peak 425 weight 0.11000E+01 volume 3539.62354 ppm1 7.3007364 ppm2 1.1328017 OR ( resid 41 and name HN ) ( resid 41 and name HG1 ) ASSI ( resid 40 and name HD1 ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 426 weight 0.11000E+01 volume 1064.70947 ppm1 7.2456155 ppm2 1.1160837 ASSI ( resid 39 and name HN ) ( resid 39 and name HG1 ) 6.0 0.1 0.1 peak 427 weight 0.11000E+01 volume 7432.55713 ppm1 7.1918216 ppm2 1.1652334 OR ( resid 39 and name HN ) ( resid 39 and name HG2 ) ASSI ( resid 22 and name HZ2 ) ( resid 15 and name HG21 ) 6.0 0.1 0.1 peak 428 weight 0.11000E+01 volume 3314.52515 ppm1 7.2812467 ppm2 1.2373102 ASSI ( resid 22 and name HH2 ) ( resid 15 and name HG21 ) 6.0 0.1 0.1 peak 429 weight 0.11000E+01 volume 10366.31543 ppm1 7.2363997 ppm2 1.2376704 OR ( resid 22 and name HH2 ) ( resid 34 and name HG ) OR ( resid 11 and name HN ) ( resid 15 and name HG21 ) OR ( resid 11 and name HN ) ( resid 34 and name HG ) ASSI ( resid 11 and name HN ) ( resid 33 and name HB2 ) 6.0 0.1 0.1 peak 430 weight 0.11000E+01 volume 1336.41431 ppm1 7.2370720 ppm2 1.4626957 ASSI ( resid 5 and name HN ) ( resid 3 and name HB2 ) 6.0 0.1 0.1 peak 431 weight 0.11000E+01 volume 7871.79590 ppm1 7.1964393 ppm2 1.4438818 OR ( resid 5 and name HN ) ( resid 1 and name HG ) OR ( resid 40 and name HZ3 ) ( resid 3 and name HB2 ) OR ( resid 40 and name HZ3 ) ( resid 1 and name HG ) ASSI ( resid 9 and name HN ) ( resid 9 and name HG11 ) 6.0 0.1 0.1 peak 432 weight 0.11000E+01 volume 13862.42676 ppm1 7.1699085 ppm2 1.3222656 OR ( resid 9 and name HN ) ( resid 9 and name HG12 ) ASSI ( resid 39 and name HN ) ( resid 39 and name HB2 ) 6.0 0.1 0.1 peak 433 weight 0.11000E+01 volume 20245.21680 ppm1 7.1881504 ppm2 1.3642499 OR ( resid 39 and name HN ) ( resid 39 and name HB1 ) ASSI ( resid 40 and name HD1 ) ( resid 41 and name HD2 ) 6.0 0.1 0.1 peak 434 weight 0.11000E+01 volume 725.13287 ppm1 7.2448092 ppm2 1.5329307 OR ( resid 40 and name HD1 ) ( resid 41 and name HD1 ) ASSI ( resid 38 and name HH2 ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 435 weight 0.11000E+01 volume 1659.15393 ppm1 7.0695243 ppm2 1.4178160 ASSI ( resid 31 and name HD2 ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 436 weight 0.11000E+01 volume 832.71851 ppm1 6.9978027 ppm2 1.3974917 ASSI ( resid 31 and name HE1 ) ( resid 24 and name HG21 ) 6.0 0.1 0.1 peak 437 weight 0.11000E+01 volume 20457.48047 ppm1 6.9998045 ppm2 1.2566855 OR ( resid 31 and name HD1 ) ( resid 24 and name HG21 ) OR ( resid 31 and name HE2 ) ( resid 24 and name HG21 ) OR ( resid 31 and name HD2 ) ( resid 24 and name HG21 ) ASSI ( resid 38 and name HZ3 ) ( resid 34 and name HG ) 6.0 0.1 0.1 peak 438 weight 0.11000E+01 volume 5805.57324 ppm1 6.9238825 ppm2 1.2381948 OR ( resid 38 and name HZ3 ) ( resid 15 and name HG21 ) OR ( resid 22 and name HZ3 ) ( resid 34 and name HG ) OR ( resid 22 and name HZ3 ) ( resid 15 and name HG21 ) ASSI ( resid 5 and name HE2 ) ( resid 4 and name HD1 ) 6.0 0.1 0.1 peak 439 weight 0.11000E+01 volume 1985.36414 ppm1 6.8526697 ppm2 1.5621263 OR ( resid 5 and name HE2 ) ( resid 4 and name HD2 ) OR ( resid 5 and name HD2 ) ( resid 4 and name HD1 ) OR ( resid 5 and name HD2 ) ( resid 4 and name HD2 ) OR ( resid 5 and name HD1 ) ( resid 4 and name HD1 ) OR ( resid 5 and name HD1 ) ( resid 4 and name HD2 ) ASSI ( resid 5 and name HD2 ) ( resid 4 and name HG2 ) 6.0 0.1 0.1 peak 440 weight 0.11000E+01 volume 4632.37695 ppm1 6.8523841 ppm2 1.4195341 OR ( resid 5 and name HD2 ) ( resid 4 and name HG1 ) OR ( resid 5 and name HD1 ) ( resid 4 and name HG2 ) OR ( resid 5 and name HD1 ) ( resid 4 and name HG1 ) OR ( resid 5 and name HE2 ) ( resid 4 and name HG2 ) OR ( resid 5 and name HE2 ) ( resid 4 and name HG1 ) ASSI ( resid 38 and name HD1 ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 441 weight 0.11000E+01 volume 1327.23279 ppm1 6.8711658 ppm2 1.3029215 ASSI ( resid 38 and name HD1 ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 442 weight 0.11000E+01 volume 1766.33057 ppm1 6.8747764 ppm2 1.1143043 ASSI ( resid 38 and name HD1 ) ( resid 9 and name HD11 ) 6.0 0.1 0.1 peak 443 weight 0.11000E+01 volume 4681.61523 ppm1 6.8747764 ppm2 0.9772900 ASSI ( resid 38 and name HZ3 ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 444 weight 0.11000E+01 volume 6217.02881 ppm1 6.9131055 ppm2 0.9600534 ASSI ( resid 38 and name HZ3 ) ( resid 1 and name HD21 ) 6.0 0.1 0.1 peak 445 weight 0.11000E+01 volume 5766.70410 ppm1 6.9144235 ppm2 0.8557886 OR ( resid 38 and name HZ3 ) ( resid 1 and name HD23 ) OR ( resid 38 and name HZ3 ) ( resid 1 and name HD22 ) OR ( resid 38 and name HZ3 ) ( resid 1 and name HD11 ) OR ( resid 38 and name HZ3 ) ( resid 1 and name HD12 ) OR ( resid 38 and name HZ3 ) ( resid 1 and name HD13 ) ASSI ( resid 38 and name HD1 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 446 weight 0.11000E+01 volume 4190.59424 ppm1 6.8711658 ppm2 0.8678564 ASSI ( resid 38 and name HH2 ) ( resid 3 and name HD13 ) 6.0 0.1 0.1 peak 447 weight 0.11000E+01 volume 8085.87793 ppm1 7.0720119 ppm2 0.9360365 OR ( resid 38 and name HH2 ) ( resid 3 and name HD11 ) OR ( resid 38 and name HH2 ) ( resid 3 and name HD12 ) ASSI ( resid 38 and name HH2 ) ( resid 1 and name HD13 ) 6.0 0.1 0.1 peak 448 weight 0.11000E+01 volume 1618.51184 ppm1 7.0727572 ppm2 0.8610289 OR ( resid 38 and name HH2 ) ( resid 1 and name HD11 ) OR ( resid 38 and name HH2 ) ( resid 1 and name HD12 ) ASSI ( resid 38 and name HH2 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 449 weight 0.11000E+01 volume 3675.33301 ppm1 7.0726976 ppm2 0.6875480 OR ( resid 38 and name HH2 ) ( resid 3 and name HD23 ) OR ( resid 38 and name HH2 ) ( resid 3 and name HD22 ) ASSI ( resid 38 and name HZ3 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 450 weight 0.11000E+01 volume 1443.63745 ppm1 6.9103217 ppm2 0.6855788 OR ( resid 38 and name HZ3 ) ( resid 3 and name HD23 ) OR ( resid 38 and name HZ3 ) ( resid 3 and name HD22 ) ASSI ( resid 5 and name HD1 ) ( resid 3 and name HD22 ) 6.0 0.1 0.1 peak 451 weight 0.11000E+01 volume 491.22299 ppm1 6.8500700 ppm2 0.6886873 OR ( resid 5 and name HE1 ) ( resid 3 and name HD22 ) ASSI ( resid 38 and name HZ3 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 452 weight 0.11000E+01 volume 494.24759 ppm1 6.9173441 ppm2 -0.0342173 OR ( resid 38 and name HZ3 ) ( resid 34 and name HD12 ) OR ( resid 38 and name HZ3 ) ( resid 34 and name HD13 ) ASSI ( resid 38 and name HD1 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 453 weight 0.11000E+01 volume 2000.15955 ppm1 6.8733320 ppm2 -0.0296229 OR ( resid 38 and name HD1 ) ( resid 34 and name HD13 ) OR ( resid 38 and name HD1 ) ( resid 34 and name HD12 ) ASSI ( resid 38 and name HD1 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 454 weight 0.11000E+01 volume 1931.90564 ppm1 6.8740540 ppm2 -0.2698429 OR ( resid 38 and name HD1 ) ( resid 34 and name HD22 ) OR ( resid 38 and name HD1 ) ( resid 34 and name HD23 ) ASSI ( resid 38 and name HZ3 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 455 weight 0.11000E+01 volume 2160.69458 ppm1 6.9140553 ppm2 -0.2706638 OR ( resid 38 and name HZ3 ) ( resid 34 and name HD22 ) OR ( resid 38 and name HZ3 ) ( resid 34 and name HD23 ) ASSI ( resid 38 and name HH2 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 456 weight 0.11000E+01 volume 1170.02466 ppm1 7.0686951 ppm2 -0.2730065 OR ( resid 38 and name HH2 ) ( resid 34 and name HD23 ) OR ( resid 38 and name HH2 ) ( resid 34 and name HD22 ) ASSI ( resid 38 and name HZ3 ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 457 weight 0.11000E+01 volume 636.86267 ppm1 6.9079928 ppm2 1.1107455 ASSI ( resid 38 and name HZ3 ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 458 weight 0.11000E+01 volume 554.34167 ppm1 6.9129534 ppm2 1.3974917 ASSI ( resid 11 and name HE2 ) ( resid 33 and name HB2 ) 6.0 0.1 0.1 peak 459 weight 0.11000E+01 volume 4302.41602 ppm1 6.7253613 ppm2 1.4540093 ASSI ( resid 11 and name HD1 ) ( resid 33 and name HB1 ) 6.0 0.1 0.1 peak 460 weight 0.11000E+01 volume 611.25647 ppm1 6.8381300 ppm2 2.3604763 OR ( resid 11 and name HD2 ) ( resid 33 and name HB1 ) ASSI ( resid 11 and name HN ) ( resid 10 and name HN ) 6.0 0.1 0.1 peak 461 weight 0.11000E+01 volume 1688.21008 ppm1 7.2257133 ppm2 8.2339296 ASSI ( resid 6 and name HN ) ( resid 25 and name HB1 ) 6.0 0.1 0.1 peak 462 weight 0.11000E+01 volume 955.28442 ppm1 9.1531248 ppm2 3.3691659 ASSI ( resid 38 and name HN ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 463 weight 0.11000E+01 volume 922.79358 ppm1 8.0698519 ppm2 1.2874862 ! derived from the 2D file(s): ! /home/meudal/Galline/Aria/noes-d2o-080710.xpk ASSI ( resid 32 and name HA ) ( resid 12 and name HA ) 6.0 0.1 0.1 peak 0 weight 0.11000E+01 volume 12.57430 ppm1 4.8333926 ppm2 5.8981442 ASSI ( resid 22 and name HA ) ( resid 22 and name HE3 ) 6.0 0.1 0.1 peak 1 weight 0.11000E+01 volume 2.18820 ppm1 4.8846979 ppm2 5.6827960 ASSI ( resid 22 and name HE3 ) ( resid 15 and name HA ) 6.0 0.1 0.1 peak 2 weight 0.11000E+01 volume 2.89000 ppm1 5.6782827 ppm2 4.1109328 ASSI ( resid 12 and name HA ) ( resid 12 and name HB1 ) 6.0 0.1 0.1 peak 3 weight 0.11000E+01 volume 12.53540 ppm1 5.8934350 ppm2 3.4310732 ASSI ( resid 6 and name HA ) ( resid 7 and name HD1 ) 6.0 0.1 0.1 peak 4 weight 0.11000E+01 volume 71.35000 ppm1 5.0451798 ppm2 4.0817075 ASSI ( resid 19 and name HB ) ( resid 19 and name HA ) 6.0 0.1 0.1 peak 5 weight 0.11000E+01 volume 5.20890 ppm1 4.5682049 ppm2 4.4507241 OR ( resid 20 and name HA ) ( resid 19 and name HA ) ASSI ( resid 24 and name HA ) ( resid 24 and name HB ) 6.0 0.1 0.1 peak 6 weight 0.11000E+01 volume 27.57790 ppm1 4.6766529 ppm2 4.2095342 ASSI ( resid 20 and name HA ) ( resid 36 and name HA ) 6.0 0.1 0.1 peak 7 weight 0.11000E+01 volume 6.85390 ppm1 4.5719142 ppm2 4.1675324 ASSI ( resid 17 and name HA ) ( resid 17 and name HB1 ) 6.0 0.1 0.1 peak 8 weight 0.11000E+01 volume 39.02010 ppm1 4.6298323 ppm2 4.0535550 ASSI ( resid 7 and name HA ) ( resid 7 and name HD1 ) 6.0 0.1 0.1 peak 9 weight 0.11000E+01 volume 4.70590 ppm1 4.5183201 ppm2 4.1020522 OR ( resid 7 and name HA ) ( resid 8 and name HA ) ASSI ( resid 2 and name HA ) ( resid 24 and name HB ) 6.0 0.1 0.1 peak 10 weight 0.11000E+01 volume 4.43130 ppm1 4.4336476 ppm2 4.2048235 ASSI ( resid 13 and name HA ) ( resid 13 and name HB1 ) 6.0 0.1 0.1 peak 11 weight 0.11000E+01 volume 17.59380 ppm1 4.6801229 ppm2 3.9164386 ASSI ( resid 34 and name HA ) ( resid 35 and name HD1 ) 6.0 0.1 0.1 peak 12 weight 0.11000E+01 volume 64.12580 ppm1 4.6984096 ppm2 3.7817302 ASSI ( resid 17 and name HA ) ( resid 17 and name HB2 ) 6.0 0.1 0.1 peak 13 weight 0.11000E+01 volume 34.35890 ppm1 4.6247492 ppm2 3.7654381 ASSI ( resid 37 and name HA ) ( resid 37 and name HB1 ) 6.0 0.1 0.1 peak 14 weight 0.11000E+01 volume 17.92210 ppm1 4.2710819 ppm2 4.0987511 ASSI ( resid 37 and name HA ) ( resid 37 and name HB2 ) 6.0 0.1 0.1 peak 15 weight 0.11000E+01 volume 32.32390 ppm1 4.2709141 ppm2 3.8345578 ASSI ( resid 37 and name HB1 ) ( resid 37 and name HB2 ) 6.0 0.1 0.1 peak 16 weight 0.11000E+01 volume 156.73540 ppm1 4.1015997 ppm2 3.8371325 ASSI ( resid 27 and name HA1 ) ( resid 27 and name HA2 ) 6.0 0.1 0.1 peak 17 weight 0.11000E+01 volume 130.09880 ppm1 4.1232920 ppm2 3.7030501 ASSI ( resid 17 and name HB1 ) ( resid 17 and name HB2 ) 6.0 0.1 0.1 peak 18 weight 0.11000E+01 volume 132.92030 ppm1 4.0529084 ppm2 3.7645082 ASSI ( resid 13 and name HB1 ) ( resid 13 and name HB2 ) 6.0 0.1 0.1 peak 19 weight 0.11000E+01 volume 96.66390 ppm1 3.9117992 ppm2 3.7582824 ASSI ( resid 12 and name HA ) ( resid 28 and name HB1 ) 6.0 0.1 0.1 peak 20 weight 0.11000E+01 volume 2.48520 ppm1 5.8946137 ppm2 3.0146554 ASSI ( resid 12 and name HA ) ( resid 12 and name HB2 ) 6.0 0.1 0.1 peak 21 weight 0.11000E+01 volume 13.44820 ppm1 5.8940058 ppm2 2.7653546 ASSI ( resid 22 and name HE3 ) ( resid 22 and name HB1 ) 6.0 0.1 0.1 peak 22 weight 0.11000E+01 volume 14.04370 ppm1 5.6781640 ppm2 2.9737589 ASSI ( resid 25 and name HA ) ( resid 25 and name HB1 ) 6.0 0.1 0.1 peak 23 weight 0.11000E+01 volume 20.85880 ppm1 5.0842862 ppm2 3.3610904 ASSI ( resid 6 and name HA ) ( resid 7 and name HD2 ) 6.0 0.1 0.1 peak 24 weight 0.11000E+01 volume 55.81970 ppm1 5.0430818 ppm2 3.2335408 ASSI ( resid 25 and name HA ) ( resid 25 and name HB2 ) 6.0 0.1 0.1 peak 25 weight 0.11000E+01 volume 19.48940 ppm1 5.0838571 ppm2 3.1630542 ASSI ( resid 6 and name HA ) ( resid 6 and name HB1 ) 6.0 0.1 0.1 peak 26 weight 0.11000E+01 volume 26.29540 ppm1 5.0430818 ppm2 3.1360865 ASSI ( resid 28 and name HA ) ( resid 28 and name HB1 ) 6.0 0.1 0.1 peak 27 weight 0.11000E+01 volume 15.30010 ppm1 5.1333890 ppm2 3.0183294 ASSI ( resid 31 and name HA ) ( resid 31 and name HB1 ) 6.0 0.1 0.1 peak 28 weight 0.11000E+01 volume 17.20460 ppm1 5.1223044 ppm2 2.7943060 OR ( resid 31 and name HA ) ( resid 6 and name HB2 ) OR ( resid 28 and name HA ) ( resid 31 and name HB1 ) OR ( resid 28 and name HA ) ( resid 6 and name HB2 ) ASSI ( resid 6 and name HA ) ( resid 6 and name HB2 ) 6.0 0.1 0.1 peak 29 weight 0.11000E+01 volume 16.33550 ppm1 5.0444098 ppm2 2.7841685 ASSI ( resid 22 and name HA ) ( resid 22 and name HB1 ) 6.0 0.1 0.1 peak 30 weight 0.11000E+01 volume 15.54800 ppm1 4.8863716 ppm2 2.9750164 OR ( resid 33 and name HA ) ( resid 22 and name HB1 ) ASSI ( resid 22 and name HA ) ( resid 31 and name HB1 ) 6.0 0.1 0.1 peak 31 weight 0.11000E+01 volume 6.41770 ppm1 4.8821239 ppm2 2.8038774 ASSI ( resid 22 and name HA ) ( resid 16 and name HB1 ) 6.0 0.1 0.1 peak 32 weight 0.11000E+01 volume 7.89810 ppm1 4.8865566 ppm2 2.7254896 OR ( resid 33 and name HA ) ( resid 16 and name HB1 ) ASSI ( resid 16 and name HA ) ( resid 16 and name HB1 ) 6.0 0.1 0.1 peak 33 weight 0.11000E+01 volume 27.67770 ppm1 4.8518419 ppm2 2.7273202 ASSI ( resid 32 and name HA ) ( resid 32 and name HB1 ) 6.0 0.1 0.1 peak 34 weight 0.11000E+01 volume 17.22770 ppm1 4.8319216 ppm2 2.8247743 ASSI ( resid 11 and name HA ) ( resid 11 and name HB2 ) 6.0 0.1 0.1 peak 35 weight 0.11000E+01 volume 28.01030 ppm1 4.7567844 ppm2 2.8491149 ASSI ( resid 14 and name HA ) ( resid 14 and name HB1 ) 6.0 0.1 0.1 peak 36 weight 0.11000E+01 volume 55.13760 ppm1 4.7548881 ppm2 2.9743440 OR ( resid 14 and name HA ) ( resid 14 and name HB2 ) ASSI ( resid 24 and name HA ) ( resid 32 and name HB1 ) 6.0 0.1 0.1 peak 37 weight 0.11000E+01 volume 3.18570 ppm1 4.6718950 ppm2 2.8175509 ASSI ( resid 5 and name HA ) ( resid 5 and name HB2 ) 6.0 0.1 0.1 peak 38 weight 0.11000E+01 volume 37.43810 ppm1 4.6421146 ppm2 2.8419213 ASSI ( resid 11 and name HA ) ( resid 11 and name HB1 ) 6.0 0.1 0.1 peak 39 weight 0.11000E+01 volume 26.68850 ppm1 4.7588787 ppm2 3.1252582 OR ( resid 11 and name HA ) ( resid 6 and name HB1 ) ASSI ( resid 13 and name HA ) ( resid 14 and name HB1 ) 6.0 0.1 0.1 peak 40 weight 0.11000E+01 volume 2.00690 ppm1 4.6805234 ppm2 2.9817839 OR ( resid 13 and name HA ) ( resid 14 and name HB2 ) ASSI ( resid 5 and name HA ) ( resid 5 and name HB1 ) 6.0 0.1 0.1 peak 41 weight 0.11000E+01 volume 48.46590 ppm1 4.6404462 ppm2 3.1848135 ASSI ( resid 10 and name HA1 ) ( resid 10 and name HA2 ) 6.0 0.1 0.1 peak 42 weight 0.11000E+01 volume 99.72470 ppm1 4.6444302 ppm2 3.2524900 ASSI ( resid 5 and name HA ) ( resid 25 and name HB1 ) 6.0 0.1 0.1 peak 43 weight 0.11000E+01 volume 6.89920 ppm1 4.6432600 ppm2 3.3605807 ASSI ( resid 34 and name HA ) ( resid 35 and name HD2 ) 6.0 0.1 0.1 peak 44 weight 0.11000E+01 volume 47.03610 ppm1 4.6996603 ppm2 3.2869112 ASSI ( resid 26 and name HA ) ( resid 26 and name HB1 ) 6.0 0.1 0.1 peak 45 weight 0.11000E+01 volume 34.75000 ppm1 4.4943604 ppm2 3.2768536 ASSI ( resid 26 and name HA ) ( resid 26 and name HB2 ) 6.0 0.1 0.1 peak 46 weight 0.11000E+01 volume 43.93880 ppm1 4.4931607 ppm2 3.2155237 ASSI ( resid 38 and name HA ) ( resid 38 and name HB1 ) 6.0 0.1 0.1 peak 47 weight 0.11000E+01 volume 36.24160 ppm1 4.2083583 ppm2 3.2579043 ASSI ( resid 40 and name HA ) ( resid 40 and name HB2 ) 6.0 0.1 0.1 peak 48 weight 0.11000E+01 volume 96.75010 ppm1 4.1950779 ppm2 3.1658642 OR ( resid 40 and name HA ) ( resid 38 and name HB2 ) OR ( resid 40 and name HA ) ( resid 40 and name HB1 ) OR ( resid 38 and name HA ) ( resid 40 and name HB2 ) OR ( resid 38 and name HA ) ( resid 38 and name HB2 ) OR ( resid 38 and name HA ) ( resid 40 and name HB1 ) ASSI ( resid 7 and name HD1 ) ( resid 7 and name HD2 ) 6.0 0.1 0.1 peak 49 weight 0.11000E+01 volume 134.58040 ppm1 4.0799127 ppm2 3.2310362 ASSI ( resid 4 and name HA ) ( resid 26 and name HB2 ) 6.0 0.1 0.1 peak 50 weight 0.11000E+01 volume 9.80030 ppm1 3.9753642 ppm2 3.2218285 ASSI ( resid 35 and name HD1 ) ( resid 35 and name HD2 ) 6.0 0.1 0.1 peak 51 weight 0.11000E+01 volume 122.78900 ppm1 3.7834618 ppm2 3.2901967 ASSI ( resid 25 and name HB1 ) ( resid 25 and name HB2 ) 6.0 0.1 0.1 peak 52 weight 0.11000E+01 volume 165.03470 ppm1 3.3591273 ppm2 3.1641316 ASSI ( resid 11 and name HB1 ) ( resid 11 and name HB2 ) 6.0 0.1 0.1 peak 53 weight 0.11000E+01 volume 147.43550 ppm1 3.1154642 ppm2 2.8492990 ASSI ( resid 6 and name HB1 ) ( resid 6 and name HB2 ) 6.0 0.1 0.1 peak 54 weight 0.11000E+01 volume 165.44020 ppm1 3.1279376 ppm2 2.7810884 ASSI ( resid 5 and name HB1 ) ( resid 5 and name HB2 ) 6.0 0.1 0.1 peak 55 weight 0.11000E+01 volume 154.17059 ppm1 3.1961155 ppm2 2.8438659 ASSI ( resid 12 and name HB1 ) ( resid 12 and name HB2 ) 6.0 0.1 0.1 peak 56 weight 0.11000E+01 volume 75.72930 ppm1 3.4335561 ppm2 2.7629399 ASSI ( resid 31 and name HB1 ) ( resid 31 and name HB2 ) 6.0 0.1 0.1 peak 57 weight 0.11000E+01 volume 75.96210 ppm1 2.8037465 ppm2 2.5166636 OR ( resid 31 and name HB1 ) ( resid 22 and name HB2 ) ASSI ( resid 22 and name HB1 ) ( resid 22 and name HB2 ) 6.0 0.1 0.1 peak 58 weight 0.11000E+01 volume 128.09050 ppm1 2.9740753 ppm2 2.5298872 OR ( resid 22 and name HB1 ) ( resid 28 and name HB2 ) OR ( resid 29 and name HE2 ) ( resid 22 and name HB2 ) OR ( resid 29 and name HE2 ) ( resid 28 and name HB2 ) ASSI ( resid 7 and name HD2 ) ( resid 7 and name HB1 ) 6.0 0.1 0.1 peak 59 weight 0.11000E+01 volume 3.92720 ppm1 3.2392895 ppm2 2.4668069 ASSI ( resid 35 and name HD2 ) ( resid 35 and name HB1 ) 6.0 0.1 0.1 peak 60 weight 0.11000E+01 volume 3.27760 ppm1 3.2890325 ppm2 2.5021920 ASSI ( resid 16 and name HB1 ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 61 weight 0.11000E+01 volume 13.84680 ppm1 2.7269368 ppm2 2.3555963 OR ( resid 16 and name HB1 ) ( resid 33 and name HB1 ) ASSI ( resid 32 and name HB1 ) ( resid 32 and name HB2 ) 6.0 0.1 0.1 peak 62 weight 0.11000E+01 volume 124.81490 ppm1 2.8203244 ppm2 2.2618196 ASSI ( resid 6 and name HB1 ) ( resid 32 and name HB2 ) 6.0 0.1 0.1 peak 63 weight 0.11000E+01 volume 7.48810 ppm1 3.1420476 ppm2 2.2593334 ASSI ( resid 35 and name HD1 ) ( resid 35 and name HB1 ) 6.0 0.1 0.1 peak 64 weight 0.11000E+01 volume 6.04570 ppm1 3.7853465 ppm2 2.4971368 ASSI ( resid 17 and name HB2 ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 65 weight 0.11000E+01 volume 3.37880 ppm1 3.7621331 ppm2 2.3657062 ASSI ( resid 17 and name HB1 ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 66 weight 0.11000E+01 volume 3.96040 ppm1 4.0495687 ppm2 2.3718278 ASSI ( resid 7 and name HD1 ) ( resid 7 and name HB1 ) 6.0 0.1 0.1 peak 67 weight 0.11000E+01 volume 7.69050 ppm1 4.0772867 ppm2 2.4608114 ASSI ( resid 35 and name HD1 ) ( resid 35 and name HG1 ) 6.0 0.1 0.1 peak 68 weight 0.11000E+01 volume 48.22090 ppm1 3.7834778 ppm2 2.1569092 OR ( resid 35 and name HD1 ) ( resid 35 and name HG2 ) ASSI ( resid 35 and name HA ) ( resid 35 and name HB1 ) 6.0 0.1 0.1 peak 69 weight 0.11000E+01 volume 47.97470 ppm1 4.6127329 ppm2 2.5025895 ASSI ( resid 7 and name HA ) ( resid 7 and name HB1 ) 6.0 0.1 0.1 peak 70 weight 0.11000E+01 volume 54.84960 ppm1 4.5157518 ppm2 2.4616306 ASSI ( resid 30 and name HA ) ( resid 30 and name HG1 ) 6.0 0.1 0.1 peak 71 weight 0.11000E+01 volume 32.04930 ppm1 4.4907594 ppm2 2.3521676 OR ( resid 30 and name HA ) ( resid 30 and name HG2 ) ASSI ( resid 20 and name HA ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 72 weight 0.11000E+01 volume 21.59440 ppm1 4.5695958 ppm2 2.3664134 OR ( resid 20 and name HA ) ( resid 33 and name HB1 ) OR ( resid 19 and name HB ) ( resid 20 and name HG1 ) OR ( resid 19 and name HB ) ( resid 33 and name HB1 ) ASSI ( resid 35 and name HA ) ( resid 20 and name HG1 ) 6.0 0.1 0.1 peak 73 weight 0.11000E+01 volume 5.92480 ppm1 4.6124673 ppm2 2.3606608 ASSI ( resid 20 and name HA ) ( resid 20 and name HG2 ) 6.0 0.1 0.1 peak 74 weight 0.11000E+01 volume 26.13800 ppm1 4.5712957 ppm2 2.2424948 OR ( resid 19 and name HB ) ( resid 20 and name HG2 ) ASSI ( resid 35 and name HA ) ( resid 20 and name HG2 ) 6.0 0.1 0.1 peak 75 weight 0.11000E+01 volume 14.70910 ppm1 4.6131873 ppm2 2.2456849 ASSI ( resid 35 and name HA ) ( resid 35 and name HG2 ) 6.0 0.1 0.1 peak 76 weight 0.11000E+01 volume 18.28130 ppm1 4.6152449 ppm2 2.1504121 OR ( resid 35 and name HA ) ( resid 35 and name HG1 ) ASSI ( resid 35 and name HA ) ( resid 35 and name HB2 ) 6.0 0.1 0.1 peak 77 weight 0.11000E+01 volume 25.06500 ppm1 4.6119776 ppm2 2.0878501 ASSI ( resid 13 and name HA ) ( resid 30 and name HE1 ) 6.0 0.1 0.1 peak 78 weight 0.11000E+01 volume 4.68770 ppm1 4.6847916 ppm2 2.0735171 ASSI ( resid 34 and name HA ) ( resid 35 and name HG2 ) 6.0 0.1 0.1 peak 79 weight 0.11000E+01 volume 7.82180 ppm1 4.6989083 ppm2 2.1558383 OR ( resid 34 and name HA ) ( resid 35 and name HG1 ) ASSI ( resid 14 and name HA ) ( resid 30 and name HE1 ) 6.0 0.1 0.1 peak 80 weight 0.11000E+01 volume 3.98690 ppm1 4.7518640 ppm2 2.0708108 ASSI ( resid 14 and name HA ) ( resid 30 and name HG1 ) 6.0 0.1 0.1 peak 81 weight 0.11000E+01 volume 17.99190 ppm1 4.7554321 ppm2 2.3608952 OR ( resid 14 and name HA ) ( resid 30 and name HG2 ) ASSI ( resid 32 and name HA ) ( resid 32 and name HB2 ) 6.0 0.1 0.1 peak 82 weight 0.11000E+01 volume 11.50920 ppm1 4.8346572 ppm2 2.2634032 ASSI ( resid 33 and name HA ) ( resid 33 and name HB1 ) 6.0 0.1 0.1 peak 83 weight 0.11000E+01 volume 23.23800 ppm1 4.8829007 ppm2 2.3542781 OR ( resid 22 and name HA ) ( resid 33 and name HB1 ) ASSI ( resid 22 and name HA ) ( resid 22 and name HB2 ) 6.0 0.1 0.1 peak 84 weight 0.11000E+01 volume 24.74900 ppm1 4.8865566 ppm2 2.5281875 ASSI ( resid 28 and name HA ) ( resid 28 and name HB2 ) 6.0 0.1 0.1 peak 85 weight 0.11000E+01 volume 12.69790 ppm1 5.1213083 ppm2 2.5260184 OR ( resid 28 and name HA ) ( resid 31 and name HB2 ) OR ( resid 31 and name HA ) ( resid 28 and name HB2 ) OR ( resid 31 and name HA ) ( resid 31 and name HB2 ) ASSI ( resid 22 and name HE3 ) ( resid 22 and name HB2 ) 6.0 0.1 0.1 peak 86 weight 0.11000E+01 volume 27.52420 ppm1 5.6800184 ppm2 2.5303977 ASSI ( resid 14 and name HA ) ( resid 30 and name HB2 ) 6.0 0.1 0.1 peak 87 weight 0.11000E+01 volume 51.17050 ppm1 4.7537374 ppm2 1.9062020 OR ( resid 14 and name HA ) ( resid 30 and name HB1 ) ASSI ( resid 23 and name HA ) ( resid 1 and name HB1 ) 6.0 0.1 0.1 peak 88 weight 0.11000E+01 volume 11.12670 ppm1 4.8513069 ppm2 1.6845082 ASSI ( resid 6 and name HA ) ( resid 7 and name HG1 ) 6.0 0.1 0.1 peak 89 weight 0.11000E+01 volume 5.23590 ppm1 5.0424242 ppm2 1.7511947 ASSI ( resid 6 and name HA ) ( resid 3 and name HB1 ) 6.0 0.1 0.1 peak 90 weight 0.11000E+01 volume 3.45390 ppm1 5.0489907 ppm2 1.6549921 OR ( resid 6 and name HA ) ( resid 3 and name HG ) ASSI ( resid 25 and name HA ) ( resid 3 and name HG ) 6.0 0.1 0.1 peak 91 weight 0.11000E+01 volume 5.97510 ppm1 5.0859561 ppm2 1.6538043 OR ( resid 25 and name HA ) ( resid 3 and name HB1 ) ASSI ( resid 30 and name HA ) ( resid 30 and name HE1 ) 6.0 0.1 0.1 peak 92 weight 0.11000E+01 volume 4.02840 ppm1 4.4908257 ppm2 2.0741439 ASSI ( resid 19 and name HA ) ( resid 18 and name HB2 ) 6.0 0.1 0.1 peak 93 weight 0.11000E+01 volume 3.59830 ppm1 4.4600801 ppm2 2.0000713 OR ( resid 19 and name HA ) ( resid 18 and name HB1 ) ASSI ( resid 20 and name HA ) ( resid 20 and name HB1 ) 6.0 0.1 0.1 peak 94 weight 0.11000E+01 volume 15.36490 ppm1 4.5701933 ppm2 1.9317478 ASSI ( resid 20 and name HA ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 95 weight 0.11000E+01 volume 26.45430 ppm1 4.5711055 ppm2 1.8401289 ASSI ( resid 7 and name HA ) ( resid 7 and name HB2 ) 6.0 0.1 0.1 peak 96 weight 0.11000E+01 volume 35.14620 ppm1 4.5157566 ppm2 1.8678874 ASSI ( resid 30 and name HA ) ( resid 30 and name HB1 ) 6.0 0.1 0.1 peak 97 weight 0.11000E+01 volume 58.87290 ppm1 4.4916420 ppm2 1.9079919 OR ( resid 30 and name HA ) ( resid 30 and name HB2 ) ASSI ( resid 2 and name HA ) ( resid 2 and name HB ) 6.0 0.1 0.1 peak 98 weight 0.11000E+01 volume 17.77580 ppm1 4.4373488 ppm2 1.8711704 ASSI ( resid 7 and name HA ) ( resid 7 and name HG1 ) 6.0 0.1 0.1 peak 99 weight 0.11000E+01 volume 10.14660 ppm1 4.5154319 ppm2 1.7503536 ASSI ( resid 18 and name HA ) ( resid 18 and name HB2 ) 6.0 0.1 0.1 peak 100 weight 0.11000E+01 volume 76.56700 ppm1 4.3913064 ppm2 1.9946903 OR ( resid 18 and name HA ) ( resid 18 and name HB1 ) ASSI ( resid 9 and name HA ) ( resid 9 and name HB ) 6.0 0.1 0.1 peak 101 weight 0.11000E+01 volume 55.53290 ppm1 4.3326750 ppm2 2.0213747 ASSI ( resid 38 and name HA ) ( resid 35 and name HG2 ) 6.0 0.1 0.1 peak 102 weight 0.11000E+01 volume 2.97290 ppm1 4.2103858 ppm2 2.1616447 OR ( resid 38 and name HA ) ( resid 35 and name HG1 ) ASSI ( resid 18 and name HA ) ( resid 18 and name HD2 ) 6.0 0.1 0.1 peak 103 weight 0.11000E+01 volume 5.81080 ppm1 4.3922896 ppm2 1.7761873 OR ( resid 18 and name HA ) ( resid 18 and name HD1 ) ASSI ( resid 8 and name HA ) ( resid 8 and name HB2 ) 6.0 0.1 0.1 peak 104 weight 0.11000E+01 volume 72.81880 ppm1 4.1339588 ppm2 1.9320108 OR ( resid 8 and name HA ) ( resid 8 and name HB1 ) ASSI ( resid 7 and name HD1 ) ( resid 7 and name HB2 ) 6.0 0.1 0.1 peak 105 weight 0.11000E+01 volume 6.13290 ppm1 4.0798883 ppm2 1.8671308 ASSI ( resid 8 and name HA ) ( resid 8 and name HD2 ) 6.0 0.1 0.1 peak 106 weight 0.11000E+01 volume 8.88330 ppm1 4.1332808 ppm2 1.7537273 OR ( resid 8 and name HA ) ( resid 8 and name HD1 ) ASSI ( resid 7 and name HD1 ) ( resid 7 and name HG1 ) 6.0 0.1 0.1 peak 107 weight 0.11000E+01 volume 43.25940 ppm1 4.0798078 ppm2 1.7542697 ASSI ( resid 29 and name HA ) ( resid 29 and name HB2 ) 6.0 0.1 0.1 peak 108 weight 0.11000E+01 volume 47.60390 ppm1 4.0425482 ppm2 1.7763919 OR ( resid 29 and name HA ) ( resid 29 and name HB1 ) ASSI ( resid 4 and name HA ) ( resid 4 and name HB1 ) 6.0 0.1 0.1 peak 109 weight 0.11000E+01 volume 70.81580 ppm1 3.9757667 ppm2 1.8614063 OR ( resid 4 and name HA ) ( resid 2 and name HB ) OR ( resid 1 and name HA ) ( resid 4 and name HB1 ) OR ( resid 1 and name HA ) ( resid 2 and name HB ) ASSI ( resid 1 and name HA ) ( resid 1 and name HB1 ) 6.0 0.1 0.1 peak 110 weight 0.11000E+01 volume 25.16970 ppm1 3.9773161 ppm2 1.6901470 ASSI ( resid 35 and name HD2 ) ( resid 35 and name HB2 ) 6.0 0.1 0.1 peak 111 weight 0.11000E+01 volume 16.03190 ppm1 3.2856266 ppm2 2.0848522 ASSI ( resid 35 and name HD2 ) ( resid 35 and name HG2 ) 6.0 0.1 0.1 peak 112 weight 0.11000E+01 volume 44.74970 ppm1 3.2915394 ppm2 2.1633673 OR ( resid 35 and name HD2 ) ( resid 35 and name HG1 ) ASSI ( resid 38 and name HB2 ) ( resid 35 and name HB2 ) 6.0 0.1 0.1 peak 113 weight 0.11000E+01 volume 3.46770 ppm1 3.1794879 ppm2 2.0897241 ASSI ( resid 38 and name HB2 ) ( resid 35 and name HG2 ) 6.0 0.1 0.1 peak 114 weight 0.11000E+01 volume 9.17780 ppm1 3.1771777 ppm2 2.1609917 OR ( resid 38 and name HB2 ) ( resid 35 and name HG1 ) ASSI ( resid 7 and name HD2 ) ( resid 7 and name HB2 ) 6.0 0.1 0.1 peak 115 weight 0.11000E+01 volume 10.13300 ppm1 3.2291181 ppm2 1.8664693 ASSI ( resid 7 and name HD2 ) ( resid 7 and name HG1 ) 6.0 0.1 0.1 peak 116 weight 0.11000E+01 volume 18.43200 ppm1 3.2286174 ppm2 1.7482915 ASSI ( resid 25 and name HB1 ) ( resid 3 and name HG ) 6.0 0.1 0.1 peak 117 weight 0.11000E+01 volume 8.29950 ppm1 3.3631485 ppm2 1.6556832 OR ( resid 25 and name HB1 ) ( resid 3 and name HB1 ) ASSI ( resid 25 and name HB2 ) ( resid 3 and name HG ) 6.0 0.1 0.1 peak 118 weight 0.11000E+01 volume 11.75770 ppm1 3.1645892 ppm2 1.6529375 OR ( resid 25 and name HB2 ) ( resid 3 and name HB1 ) ASSI ( resid 14 and name HB1 ) ( resid 30 and name HB2 ) 6.0 0.1 0.1 peak 119 weight 0.11000E+01 volume 4.65600 ppm1 2.9743187 ppm2 1.9062741 OR ( resid 14 and name HB1 ) ( resid 30 and name HB1 ) OR ( resid 14 and name HB2 ) ( resid 30 and name HB2 ) OR ( resid 14 and name HB2 ) ( resid 30 and name HB1 ) ASSI ( resid 16 and name HB1 ) ( resid 20 and name HB1 ) 6.0 0.1 0.1 peak 120 weight 0.11000E+01 volume 25.79690 ppm1 2.7267013 ppm2 1.9246210 ASSI ( resid 16 and name HB1 ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 121 weight 0.11000E+01 volume 15.21810 ppm1 2.7243907 ppm2 1.8367244 ASSI ( resid 35 and name HB1 ) ( resid 35 and name HG1 ) 6.0 0.1 0.1 peak 122 weight 0.11000E+01 volume 57.12750 ppm1 2.5018258 ppm2 2.1507537 OR ( resid 35 and name HB1 ) ( resid 35 and name HG2 ) ASSI ( resid 35 and name HB1 ) ( resid 35 and name HB2 ) 6.0 0.1 0.1 peak 123 weight 0.11000E+01 volume 138.54720 ppm1 2.4985750 ppm2 2.0814097 ASSI ( resid 7 and name HB1 ) ( resid 7 and name HB2 ) 6.0 0.1 0.1 peak 124 weight 0.11000E+01 volume 132.02521 ppm1 2.4639199 ppm2 1.8735459 ASSI ( resid 7 and name HB1 ) ( resid 7 and name HG1 ) 6.0 0.1 0.1 peak 125 weight 0.11000E+01 volume 13.35870 ppm1 2.4604545 ppm2 1.7512033 ASSI ( resid 30 and name HG2 ) ( resid 30 and name HB2 ) 6.0 0.1 0.1 peak 126 weight 0.11000E+01 volume 88.21940 ppm1 2.3541789 ppm2 1.9139309 OR ( resid 30 and name HG2 ) ( resid 30 and name HB1 ) OR ( resid 30 and name HG1 ) ( resid 30 and name HB2 ) OR ( resid 30 and name HG1 ) ( resid 30 and name HB1 ) ASSI ( resid 30 and name HG2 ) ( resid 29 and name HB2 ) 6.0 0.1 0.1 peak 127 weight 0.11000E+01 volume 22.80160 ppm1 2.3569734 ppm2 1.7831739 OR ( resid 30 and name HG2 ) ( resid 29 and name HB1 ) OR ( resid 30 and name HG1 ) ( resid 29 and name HB2 ) OR ( resid 30 and name HG1 ) ( resid 29 and name HB1 ) ASSI ( resid 20 and name HG2 ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 128 weight 0.11000E+01 volume 18.90310 ppm1 2.2429273 ppm2 1.8370733 ASSI ( resid 18 and name HB1 ) ( resid 18 and name HG2 ) 6.0 0.1 0.1 peak 129 weight 0.11000E+01 volume 53.09670 ppm1 1.9901364 ppm2 1.6238079 OR ( resid 18 and name HB1 ) ( resid 18 and name HG1 ) OR ( resid 18 and name HB2 ) ( resid 18 and name HG2 ) OR ( resid 18 and name HB2 ) ( resid 18 and name HG1 ) ASSI ( resid 8 and name HB1 ) ( resid 8 and name HG2 ) 6.0 0.1 0.1 peak 130 weight 0.11000E+01 volume 56.92750 ppm1 1.9214376 ppm2 1.5853739 OR ( resid 8 and name HB1 ) ( resid 8 and name HG1 ) OR ( resid 8 and name HB2 ) ( resid 8 and name HG2 ) OR ( resid 8 and name HB2 ) ( resid 8 and name HG1 ) ASSI ( resid 4 and name HB1 ) ( resid 4 and name HD1 ) 6.0 0.1 0.1 peak 131 weight 0.11000E+01 volume 25.72910 ppm1 1.8436470 ppm2 1.5471418 OR ( resid 4 and name HB1 ) ( resid 4 and name HD2 ) ASSI ( resid 7 and name HB2 ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 132 weight 0.11000E+01 volume 52.03380 ppm1 1.8682733 ppm2 1.4105842 OR ( resid 7 and name HB2 ) ( resid 4 and name HG1 ) OR ( resid 7 and name HB2 ) ( resid 4 and name HG2 ) OR ( resid 4 and name HB1 ) ( resid 7 and name HG2 ) OR ( resid 4 and name HB1 ) ( resid 4 and name HG1 ) OR ( resid 4 and name HB1 ) ( resid 4 and name HG2 ) OR ( resid 2 and name HB ) ( resid 7 and name HG2 ) OR ( resid 2 and name HB ) ( resid 4 and name HG1 ) OR ( resid 2 and name HB ) ( resid 4 and name HG2 ) ASSI ( resid 7 and name HG1 ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 133 weight 0.11000E+01 volume 142.02921 ppm1 1.7583007 ppm2 1.4110793 ASSI ( resid 3 and name HB1 ) ( resid 3 and name HB2 ) 6.0 0.1 0.1 peak 134 weight 0.11000E+01 volume 207.10150 ppm1 1.6555434 ppm2 1.4471685 OR ( resid 3 and name HG ) ( resid 3 and name HB2 ) ASSI ( resid 4 and name HB2 ) ( resid 4 and name HD2 ) 6.0 0.1 0.1 peak 135 weight 0.11000E+01 volume 61.99880 ppm1 1.7154492 ppm2 1.5657972 OR ( resid 4 and name HB2 ) ( resid 4 and name HD1 ) ASSI ( resid 4 and name HD2 ) ( resid 4 and name HG1 ) 6.0 0.1 0.1 peak 136 weight 0.11000E+01 volume 18.43070 ppm1 1.5675876 ppm2 1.4101964 OR ( resid 4 and name HD2 ) ( resid 4 and name HG2 ) OR ( resid 4 and name HD1 ) ( resid 4 and name HG1 ) OR ( resid 4 and name HD1 ) ( resid 4 and name HG2 ) ASSI ( resid 39 and name HD2 ) ( resid 39 and name HB2 ) 6.0 0.1 0.1 peak 137 weight 0.11000E+01 volume 82.90190 ppm1 1.4966871 ppm2 1.3497397 OR ( resid 39 and name HD2 ) ( resid 39 and name HB1 ) OR ( resid 39 and name HD1 ) ( resid 39 and name HB2 ) OR ( resid 39 and name HD1 ) ( resid 39 and name HB1 ) ASSI ( resid 21 and name HG11 ) ( resid 21 and name HG12 ) 6.0 0.1 0.1 peak 138 weight 0.11000E+01 volume 149.89970 ppm1 1.6396645 ppm2 1.2850943 ASSI ( resid 21 and name HB ) ( resid 21 and name HG12 ) 6.0 0.1 0.1 peak 139 weight 0.11000E+01 volume 71.59170 ppm1 1.7022613 ppm2 1.2890396 OR ( resid 21 and name HB ) ( resid 34 and name HB1 ) ASSI ( resid 39 and name HD2 ) ( resid 39 and name HG2 ) 6.0 0.1 0.1 peak 140 weight 0.11000E+01 volume 62.36330 ppm1 1.5075189 ppm2 1.1524454 OR ( resid 39 and name HD2 ) ( resid 39 and name HG1 ) OR ( resid 39 and name HD1 ) ( resid 39 and name HG2 ) OR ( resid 39 and name HD1 ) ( resid 39 and name HG1 ) ASSI ( resid 21 and name HG11 ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 141 weight 0.11000E+01 volume 42.56810 ppm1 1.6322770 ppm2 1.1084971 OR ( resid 21 and name HG11 ) ( resid 41 and name HG2 ) OR ( resid 21 and name HG11 ) ( resid 41 and name HG1 ) OR ( resid 41 and name HB2 ) ( resid 21 and name HD11 ) OR ( resid 41 and name HB2 ) ( resid 41 and name HG2 ) OR ( resid 41 and name HB2 ) ( resid 41 and name HG1 ) OR ( resid 41 and name HB1 ) ( resid 21 and name HD11 ) OR ( resid 41 and name HB1 ) ( resid 41 and name HG2 ) OR ( resid 41 and name HB1 ) ( resid 41 and name HG1 ) ASSI ( resid 21 and name HB ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 142 weight 0.11000E+01 volume 23.50030 ppm1 1.7055453 ppm2 1.1108375 ASSI ( resid 7 and name HB2 ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 143 weight 0.11000E+01 volume 9.08110 ppm1 1.8644660 ppm2 1.3056706 ASSI ( resid 18 and name HB2 ) ( resid 19 and name HG21 ) 6.0 0.1 0.1 peak 144 weight 0.11000E+01 volume 10.19430 ppm1 1.9984655 ppm2 1.2142106 OR ( resid 18 and name HB1 ) ( resid 19 and name HG21 ) ASSI ( resid 9 and name HB ) ( resid 9 and name HG12 ) 6.0 0.1 0.1 peak 145 weight 0.11000E+01 volume 47.78200 ppm1 2.0192585 ppm2 1.3234875 OR ( resid 9 and name HB ) ( resid 9 and name HG11 ) ASSI ( resid 35 and name HG2 ) ( resid 9 and name HG12 ) 6.0 0.1 0.1 peak 146 weight 0.11000E+01 volume 17.67620 ppm1 2.1544132 ppm2 1.3163608 OR ( resid 35 and name HG2 ) ( resid 9 and name HG11 ) ASSI ( resid 32 and name HB2 ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 147 weight 0.11000E+01 volume 30.53010 ppm1 2.2604086 ppm2 1.3944299 ASSI ( resid 33 and name HB1 ) ( resid 33 and name HB2 ) 6.0 0.1 0.1 peak 148 weight 0.11000E+01 volume 111.86240 ppm1 2.3582418 ppm2 1.4529569 ASSI ( resid 7 and name HB1 ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 149 weight 0.11000E+01 volume 9.81250 ppm1 2.4570787 ppm2 1.4136797 ASSI ( resid 32 and name HB1 ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 150 weight 0.11000E+01 volume 11.92960 ppm1 2.8195457 ppm2 1.3969675 ASSI ( resid 4 and name HE2 ) ( resid 4 and name HG2 ) 6.0 0.1 0.1 peak 151 weight 0.11000E+01 volume 6.09510 ppm1 3.0064383 ppm2 1.4077632 OR ( resid 4 and name HE2 ) ( resid 4 and name HG1 ) OR ( resid 4 and name HE1 ) ( resid 4 and name HG2 ) OR ( resid 4 and name HE1 ) ( resid 4 and name HG1 ) ASSI ( resid 14 and name HB2 ) ( resid 15 and name HG21 ) 6.0 0.1 0.1 peak 152 weight 0.11000E+01 volume 10.96120 ppm1 2.9733100 ppm2 1.2296519 OR ( resid 14 and name HB1 ) ( resid 15 and name HG21 ) ASSI ( resid 39 and name HE2 ) ( resid 39 and name HG2 ) 6.0 0.1 0.1 peak 153 weight 0.11000E+01 volume 10.91930 ppm1 2.8792171 ppm2 1.1580241 OR ( resid 39 and name HE2 ) ( resid 39 and name HG1 ) OR ( resid 39 and name HE1 ) ( resid 39 and name HG2 ) OR ( resid 39 and name HE1 ) ( resid 39 and name HG1 ) ASSI ( resid 25 and name HB2 ) ( resid 3 and name HB2 ) 6.0 0.1 0.1 peak 154 weight 0.11000E+01 volume 25.31310 ppm1 3.1615515 ppm2 1.4361943 ASSI ( resid 7 and name HD2 ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 155 weight 0.11000E+01 volume 35.91360 ppm1 3.2294478 ppm2 1.4095131 OR ( resid 7 and name HD2 ) ( resid 23 and name HB1 ) OR ( resid 7 and name HD2 ) ( resid 4 and name HG1 ) OR ( resid 26 and name HB2 ) ( resid 7 and name HG2 ) OR ( resid 26 and name HB2 ) ( resid 23 and name HB1 ) OR ( resid 26 and name HB2 ) ( resid 4 and name HG1 ) ASSI ( resid 25 and name HB1 ) ( resid 3 and name HB2 ) 6.0 0.1 0.1 peak 156 weight 0.11000E+01 volume 18.28550 ppm1 3.3575623 ppm2 1.4455390 ASSI ( resid 35 and name HD2 ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 157 weight 0.11000E+01 volume 23.49680 ppm1 3.2863607 ppm2 1.2997317 ASSI ( resid 38 and name HB2 ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 158 weight 0.11000E+01 volume 6.46030 ppm1 3.1780262 ppm2 1.2832532 ASSI ( resid 38 and name HB1 ) ( resid 34 and name HG ) 6.0 0.1 0.1 peak 159 weight 0.11000E+01 volume 6.52520 ppm1 3.2517056 ppm2 1.2189618 OR ( resid 10 and name HA2 ) ( resid 34 and name HG ) ASSI ( resid 40 and name HB1 ) ( resid 41 and name HG1 ) 6.0 0.1 0.1 peak 160 weight 0.11000E+01 volume 9.89670 ppm1 3.1743095 ppm2 1.1120604 OR ( resid 40 and name HB1 ) ( resid 41 and name HG2 ) OR ( resid 40 and name HB1 ) ( resid 21 and name HD11 ) OR ( resid 38 and name HB2 ) ( resid 41 and name HG1 ) OR ( resid 38 and name HB2 ) ( resid 41 and name HG2 ) OR ( resid 38 and name HB2 ) ( resid 21 and name HD11 ) OR ( resid 40 and name HB2 ) ( resid 41 and name HG1 ) OR ( resid 40 and name HB2 ) ( resid 41 and name HG2 ) OR ( resid 40 and name HB2 ) ( resid 21 and name HD11 ) ASSI ( resid 38 and name HB1 ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 161 weight 0.11000E+01 volume 16.80250 ppm1 3.2563264 ppm2 1.1108727 ASSI ( resid 37 and name HB2 ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 162 weight 0.11000E+01 volume 3.13740 ppm1 3.8349872 ppm2 1.5218489 ASSI ( resid 35 and name HD1 ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 163 weight 0.11000E+01 volume 10.53500 ppm1 3.7841065 ppm2 1.2926507 ASSI ( resid 35 and name HD1 ) ( resid 34 and name HG ) 6.0 0.1 0.1 peak 164 weight 0.11000E+01 volume 3.92930 ppm1 3.7726083 ppm2 1.2225251 OR ( resid 35 and name HD1 ) ( resid 19 and name HG21 ) OR ( resid 17 and name HB2 ) ( resid 34 and name HG ) OR ( resid 17 and name HB2 ) ( resid 19 and name HG21 ) ASSI ( resid 29 and name HA ) ( resid 29 and name HD1 ) 6.0 0.1 0.1 peak 165 weight 0.11000E+01 volume 4.05380 ppm1 4.0439873 ppm2 1.6678460 OR ( resid 29 and name HA ) ( resid 29 and name HD2 ) ASSI ( resid 4 and name HA ) ( resid 4 and name HD1 ) 6.0 0.1 0.1 peak 166 weight 0.11000E+01 volume 53.91050 ppm1 3.9767632 ppm2 1.5659486 OR ( resid 4 and name HA ) ( resid 4 and name HD2 ) ASSI ( resid 29 and name HA ) ( resid 29 and name HG1 ) 6.0 0.1 0.1 peak 167 weight 0.11000E+01 volume 58.99870 ppm1 4.0446267 ppm2 1.5089794 OR ( resid 29 and name HA ) ( resid 39 and name HD1 ) OR ( resid 29 and name HA ) ( resid 39 and name HD2 ) OR ( resid 39 and name HA ) ( resid 29 and name HG1 ) OR ( resid 39 and name HA ) ( resid 39 and name HD1 ) OR ( resid 39 and name HA ) ( resid 39 and name HD2 ) ASSI ( resid 1 and name HA ) ( resid 1 and name HG ) 6.0 0.1 0.1 peak 168 weight 0.11000E+01 volume 24.80920 ppm1 3.9763188 ppm2 1.4177051 OR ( resid 1 and name HA ) ( resid 4 and name HG1 ) OR ( resid 1 and name HA ) ( resid 4 and name HG2 ) OR ( resid 4 and name HA ) ( resid 1 and name HG ) OR ( resid 4 and name HA ) ( resid 4 and name HG1 ) OR ( resid 4 and name HA ) ( resid 4 and name HG2 ) ASSI ( resid 39 and name HA ) ( resid 39 and name HB2 ) 6.0 0.1 0.1 peak 169 weight 0.11000E+01 volume 34.24040 ppm1 4.0463829 ppm2 1.3721870 OR ( resid 39 and name HA ) ( resid 39 and name HB1 ) ASSI ( resid 7 and name HD1 ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 170 weight 0.11000E+01 volume 39.02750 ppm1 4.0766225 ppm2 1.4105403 ASSI ( resid 8 and name HA ) ( resid 8 and name HG1 ) 6.0 0.1 0.1 peak 171 weight 0.11000E+01 volume 21.16840 ppm1 4.1326756 ppm2 1.5916715 OR ( resid 8 and name HA ) ( resid 8 and name HG2 ) ASSI ( resid 36 and name HA ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 172 weight 0.11000E+01 volume 100.94100 ppm1 4.1636128 ppm2 1.5194733 ASSI ( resid 36 and name HA ) ( resid 21 and name HG11 ) 6.0 0.1 0.1 peak 173 weight 0.11000E+01 volume 25.01220 ppm1 4.1657567 ppm2 1.6397973 ASSI ( resid 37 and name HA ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 174 weight 0.11000E+01 volume 6.47500 ppm1 4.2708120 ppm2 1.5216647 ASSI ( resid 21 and name HA ) ( resid 21 and name HG11 ) 6.0 0.1 0.1 peak 175 weight 0.11000E+01 volume 17.78970 ppm1 4.2594919 ppm2 1.6370647 ASSI ( resid 21 and name HA ) ( resid 21 and name HB ) 6.0 0.1 0.1 peak 176 weight 0.11000E+01 volume 25.28890 ppm1 4.2583370 ppm2 1.7118956 ASSI ( resid 15 and name HB ) ( resid 15 and name HG21 ) 6.0 0.1 0.1 peak 177 weight 0.11000E+01 volume 70.67570 ppm1 4.0273032 ppm2 1.2308397 ASSI ( resid 39 and name HA ) ( resid 39 and name HG1 ) 6.0 0.1 0.1 peak 178 weight 0.11000E+01 volume 19.73340 ppm1 4.0441699 ppm2 1.1561123 OR ( resid 39 and name HA ) ( resid 39 and name HG2 ) ASSI ( resid 41 and name HA ) ( resid 41 and name HG2 ) 6.0 0.1 0.1 peak 179 weight 0.11000E+01 volume 5.95580 ppm1 4.0103512 ppm2 1.1157126 OR ( resid 41 and name HA ) ( resid 41 and name HG1 ) ASSI ( resid 15 and name HA ) ( resid 15 and name HG21 ) 6.0 0.1 0.1 peak 180 weight 0.11000E+01 volume 35.06910 ppm1 4.1079607 ppm2 1.2290076 ASSI ( resid 36 and name HA ) ( resid 21 and name HG12 ) 6.0 0.1 0.1 peak 181 weight 0.11000E+01 volume 18.09580 ppm1 4.1673703 ppm2 1.2848278 ASSI ( resid 24 and name HB ) ( resid 24 and name HG21 ) 6.0 0.1 0.1 peak 182 weight 0.11000E+01 volume 71.38770 ppm1 4.2097359 ppm2 1.2514628 ASSI ( resid 21 and name HA ) ( resid 21 and name HG12 ) 6.0 0.1 0.1 peak 183 weight 0.11000E+01 volume 31.22510 ppm1 4.2594919 ppm2 1.2819148 ASSI ( resid 9 and name HA ) ( resid 9 and name HG11 ) 6.0 0.1 0.1 peak 184 weight 0.11000E+01 volume 28.06840 ppm1 4.3327131 ppm2 1.3317482 OR ( resid 9 and name HA ) ( resid 9 and name HG12 ) ASSI ( resid 9 and name HA ) ( resid 8 and name HG2 ) 6.0 0.1 0.1 peak 185 weight 0.11000E+01 volume 2.80940 ppm1 4.3328562 ppm2 1.5816727 OR ( resid 9 and name HA ) ( resid 8 and name HG1 ) ASSI ( resid 18 and name HA ) ( resid 18 and name HG1 ) 6.0 0.1 0.1 peak 186 weight 0.11000E+01 volume 19.58500 ppm1 4.3940496 ppm2 1.6311258 OR ( resid 18 and name HA ) ( resid 18 and name HG2 ) ASSI ( resid 19 and name HA ) ( resid 18 and name HG2 ) 6.0 0.1 0.1 peak 187 weight 0.11000E+01 volume 1.91960 ppm1 4.4605269 ppm2 1.6334692 OR ( resid 19 and name HA ) ( resid 18 and name HG1 ) OR ( resid 19 and name HA ) ( resid 21 and name HG11 ) ASSI ( resid 2 and name HA ) ( resid 3 and name HG ) 6.0 0.1 0.1 peak 188 weight 0.11000E+01 volume 3.07370 ppm1 4.4356356 ppm2 1.6631962 ASSI ( resid 19 and name HA ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 189 weight 0.11000E+01 volume 4.86350 ppm1 4.4605269 ppm2 1.5233427 ASSI ( resid 2 and name HA ) ( resid 1 and name HG ) 6.0 0.1 0.1 peak 190 weight 0.11000E+01 volume 2.93920 ppm1 4.4344807 ppm2 1.4244499 ASSI ( resid 7 and name HA ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 191 weight 0.11000E+01 volume 4.71070 ppm1 4.5136042 ppm2 1.4098476 ASSI ( resid 19 and name HA ) ( resid 19 and name HG21 ) 6.0 0.1 0.1 peak 192 weight 0.11000E+01 volume 57.69030 ppm1 4.4609175 ppm2 1.2212504 ASSI ( resid 18 and name HA ) ( resid 19 and name HG21 ) 6.0 0.1 0.1 peak 193 weight 0.11000E+01 volume 1.71290 ppm1 4.3926735 ppm2 1.2231741 ASSI ( resid 3 and name HA ) ( resid 3 and name HB1 ) 6.0 0.1 0.1 peak 194 weight 0.11000E+01 volume 39.94490 ppm1 4.5832906 ppm2 1.6532129 OR ( resid 3 and name HA ) ( resid 3 and name HG ) ASSI ( resid 17 and name HA ) ( resid 18 and name HG2 ) 6.0 0.1 0.1 peak 195 weight 0.11000E+01 volume 23.52800 ppm1 4.6261759 ppm2 1.6398913 OR ( resid 17 and name HA ) ( resid 18 and name HG1 ) ASSI ( resid 13 and name HA ) ( resid 29 and name HD2 ) 6.0 0.1 0.1 peak 196 weight 0.11000E+01 volume 6.07250 ppm1 4.6868634 ppm2 1.6833972 ASSI ( resid 19 and name HB ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 197 weight 0.11000E+01 volume 24.23690 ppm1 4.5679951 ppm2 1.5218303 OR ( resid 20 and name HA ) ( resid 36 and name HB1 ) ASSI ( resid 35 and name HA ) ( resid 36 and name HB1 ) 6.0 0.1 0.1 peak 198 weight 0.11000E+01 volume 5.58850 ppm1 4.6083140 ppm2 1.5218489 ASSI ( resid 3 and name HA ) ( resid 3 and name HB2 ) 6.0 0.1 0.1 peak 199 weight 0.11000E+01 volume 16.78420 ppm1 4.5898314 ppm2 1.4398912 ASSI ( resid 24 and name HA ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 200 weight 0.11000E+01 volume 6.28240 ppm1 4.6732039 ppm2 1.3954612 ASSI ( resid 19 and name HB ) ( resid 19 and name HG21 ) 6.0 0.1 0.1 peak 201 weight 0.11000E+01 volume 94.43740 ppm1 4.5701933 ppm2 1.2177740 OR ( resid 20 and name HA ) ( resid 19 and name HG21 ) ASSI ( resid 10 and name HA1 ) ( resid 34 and name HG ) 6.0 0.1 0.1 peak 202 weight 0.11000E+01 volume 7.79100 ppm1 4.6402125 ppm2 1.2250242 ASSI ( resid 34 and name HA ) ( resid 34 and name HG ) 6.0 0.1 0.1 peak 203 weight 0.11000E+01 volume 40.33900 ppm1 4.7007275 ppm2 1.2130228 ASSI ( resid 34 and name HA ) ( resid 34 and name HB1 ) 6.0 0.1 0.1 peak 204 weight 0.11000E+01 volume 15.93990 ppm1 4.7041931 ppm2 1.2961683 ASSI ( resid 24 and name HA ) ( resid 24 and name HG21 ) 6.0 0.1 0.1 peak 205 weight 0.11000E+01 volume 58.89080 ppm1 4.6765962 ppm2 1.2509447 ASSI ( resid 33 and name HA ) ( resid 33 and name HB2 ) 6.0 0.1 0.1 peak 206 weight 0.11000E+01 volume 8.33340 ppm1 4.8907328 ppm2 1.4577081 OR ( resid 22 and name HA ) ( resid 33 and name HB2 ) ASSI ( resid 22 and name HA ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 207 weight 0.11000E+01 volume 20.85750 ppm1 4.8895774 ppm2 1.3947551 OR ( resid 33 and name HA ) ( resid 23 and name HB1 ) ASSI ( resid 23 and name HA ) ( resid 23 and name HB1 ) 6.0 0.1 0.1 peak 208 weight 0.11000E+01 volume 83.81350 ppm1 4.8418546 ppm2 1.3916564 OR ( resid 32 and name HA ) ( resid 23 and name HB1 ) ASSI ( resid 23 and name HA ) ( resid 24 and name HG21 ) 6.0 0.1 0.1 peak 209 weight 0.11000E+01 volume 7.05350 ppm1 4.8467913 ppm2 1.2478540 ASSI ( resid 6 and name HA ) ( resid 7 and name HG2 ) 6.0 0.1 0.1 peak 210 weight 0.11000E+01 volume 10.24430 ppm1 5.0452213 ppm2 1.4234158 ASSI ( resid 25 and name HA ) ( resid 3 and name HB2 ) 6.0 0.1 0.1 peak 211 weight 0.11000E+01 volume 14.86620 ppm1 5.0858235 ppm2 1.4492757 ASSI ( resid 31 and name HA ) ( resid 24 and name HG21 ) 6.0 0.1 0.1 peak 212 weight 0.11000E+01 volume 8.83410 ppm1 5.1117759 ppm2 1.2506046 ASSI ( resid 22 and name HE3 ) ( resid 15 and name HG21 ) 6.0 0.1 0.1 peak 213 weight 0.11000E+01 volume 1.58830 ppm1 5.6807895 ppm2 1.2355909 ASSI ( resid 22 and name HA ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 214 weight 0.11000E+01 volume 7.54840 ppm1 4.8843217 ppm2 0.9610416 ASSI ( resid 25 and name HA ) ( resid 2 and name HG12 ) 6.0 0.1 0.1 peak 215 weight 0.11000E+01 volume 2.22930 ppm1 5.0795832 ppm2 0.8553868 OR ( resid 25 and name HA ) ( resid 2 and name HG13 ) OR ( resid 25 and name HA ) ( resid 2 and name HG11 ) ASSI ( resid 25 and name HA ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 216 weight 0.11000E+01 volume 20.31370 ppm1 5.0840998 ppm2 0.6982653 OR ( resid 25 and name HA ) ( resid 3 and name HD22 ) OR ( resid 25 and name HA ) ( resid 3 and name HD23 ) ASSI ( resid 6 and name HA ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 217 weight 0.11000E+01 volume 18.10620 ppm1 5.0437727 ppm2 0.6819691 OR ( resid 6 and name HA ) ( resid 3 and name HD22 ) OR ( resid 6 and name HA ) ( resid 3 and name HD23 ) ASSI ( resid 34 and name HA ) ( resid 34 and name HB2 ) 6.0 0.1 0.1 peak 218 weight 0.11000E+01 volume 28.83110 ppm1 4.6998734 ppm2 1.0001429 ASSI ( resid 34 and name HA ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 219 weight 0.11000E+01 volume 3.60080 ppm1 4.6941147 ppm2 0.8671223 ASSI ( resid 3 and name HA ) ( resid 3 and name HD13 ) 6.0 0.1 0.1 peak 220 weight 0.11000E+01 volume 60.79960 ppm1 4.5915637 ppm2 0.9319286 OR ( resid 3 and name HA ) ( resid 3 and name HD11 ) OR ( resid 3 and name HA ) ( resid 3 and name HD12 ) ASSI ( resid 3 and name HA ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 221 weight 0.11000E+01 volume 8.88660 ppm1 4.5915637 ppm2 0.6869769 OR ( resid 3 and name HA ) ( resid 3 and name HD22 ) OR ( resid 3 and name HA ) ( resid 3 and name HD23 ) ASSI ( resid 26 and name HA ) ( resid 2 and name HG21 ) 6.0 0.1 0.1 peak 222 weight 0.11000E+01 volume 3.01560 ppm1 4.4945097 ppm2 0.7021616 OR ( resid 26 and name HA ) ( resid 2 and name HG22 ) OR ( resid 26 and name HA ) ( resid 2 and name HG23 ) ASSI ( resid 2 and name HA ) ( resid 2 and name HG23 ) 6.0 0.1 0.1 peak 223 weight 0.11000E+01 volume 36.80520 ppm1 4.4367514 ppm2 0.7009738 OR ( resid 2 and name HA ) ( resid 2 and name HG21 ) OR ( resid 2 and name HA ) ( resid 2 and name HG22 ) ASSI ( resid 2 and name HA ) ( resid 2 and name HG12 ) 6.0 0.1 0.1 peak 224 weight 0.11000E+01 volume 41.90430 ppm1 4.4367514 ppm2 0.8589502 OR ( resid 2 and name HA ) ( resid 2 and name HG13 ) OR ( resid 2 and name HA ) ( resid 2 and name HG11 ) ASSI ( resid 9 and name HA ) ( resid 9 and name HD11 ) 6.0 0.1 0.1 peak 225 weight 0.11000E+01 volume 13.28180 ppm1 4.3325157 ppm2 0.9748550 ASSI ( resid 9 and name HA ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 226 weight 0.11000E+01 volume 38.16190 ppm1 4.3324213 ppm2 0.8675939 ASSI ( resid 21 and name HA ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 227 weight 0.11000E+01 volume 15.39630 ppm1 4.2588949 ppm2 1.1143255 ASSI ( resid 21 and name HA ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 228 weight 0.11000E+01 volume 37.26980 ppm1 4.2676921 ppm2 0.9570518 ASSI ( resid 36 and name HA ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 229 weight 0.11000E+01 volume 22.16830 ppm1 4.1653547 ppm2 1.1112458 ASSI ( resid 38 and name HA ) ( resid 9 and name HD11 ) 6.0 0.1 0.1 peak 230 weight 0.11000E+01 volume 3.30670 ppm1 4.2156720 ppm2 0.9774457 ASSI ( resid 36 and name HA ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 231 weight 0.11000E+01 volume 4.10770 ppm1 4.1661067 ppm2 0.9600715 ASSI ( resid 24 and name HB ) ( resid 2 and name HG11 ) 6.0 0.1 0.1 peak 232 weight 0.11000E+01 volume 14.92230 ppm1 4.2092004 ppm2 0.8598131 OR ( resid 24 and name HB ) ( resid 2 and name HG12 ) OR ( resid 24 and name HB ) ( resid 2 and name HG13 ) OR ( resid 24 and name HB ) ( resid 9 and name HG21 ) OR ( resid 38 and name HA ) ( resid 2 and name HG11 ) OR ( resid 38 and name HA ) ( resid 2 and name HG12 ) OR ( resid 38 and name HA ) ( resid 2 and name HG13 ) OR ( resid 38 and name HA ) ( resid 9 and name HG21 ) ASSI ( resid 24 and name HB ) ( resid 2 and name HG21 ) 6.0 0.1 0.1 peak 233 weight 0.11000E+01 volume 6.21810 ppm1 4.2068305 ppm2 0.6994441 OR ( resid 24 and name HB ) ( resid 2 and name HG22 ) OR ( resid 24 and name HB ) ( resid 2 and name HG23 ) ASSI ( resid 7 and name HD1 ) ( resid 3 and name HD11 ) 6.0 0.1 0.1 peak 234 weight 0.11000E+01 volume 4.09670 ppm1 4.0815959 ppm2 0.9302177 OR ( resid 7 and name HD1 ) ( resid 3 and name HD13 ) OR ( resid 7 and name HD1 ) ( resid 3 and name HD12 ) ASSI ( resid 7 and name HD1 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 235 weight 0.11000E+01 volume 26.00350 ppm1 4.0796728 ppm2 0.6822605 OR ( resid 7 and name HD1 ) ( resid 3 and name HD22 ) OR ( resid 7 and name HD1 ) ( resid 3 and name HD23 ) ASSI ( resid 1 and name HA ) ( resid 2 and name HG21 ) 6.0 0.1 0.1 peak 236 weight 0.11000E+01 volume 1.84080 ppm1 3.9765732 ppm2 0.7013838 OR ( resid 1 and name HA ) ( resid 2 and name HG22 ) OR ( resid 1 and name HA ) ( resid 2 and name HG23 ) ASSI ( resid 1 and name HA ) ( resid 1 and name HD13 ) 6.0 0.1 0.1 peak 237 weight 0.11000E+01 volume 37.68300 ppm1 3.9779539 ppm2 0.8613667 OR ( resid 1 and name HA ) ( resid 1 and name HD12 ) OR ( resid 1 and name HA ) ( resid 1 and name HD11 ) OR ( resid 1 and name HA ) ( resid 2 and name HG12 ) OR ( resid 1 and name HA ) ( resid 2 and name HG11 ) OR ( resid 4 and name HA ) ( resid 1 and name HD13 ) OR ( resid 4 and name HA ) ( resid 1 and name HD12 ) OR ( resid 4 and name HA ) ( resid 1 and name HD11 ) OR ( resid 4 and name HA ) ( resid 2 and name HG12 ) OR ( resid 4 and name HA ) ( resid 2 and name HG11 ) ASSI ( resid 35 and name HD1 ) ( resid 34 and name HB2 ) 6.0 0.1 0.1 peak 238 weight 0.11000E+01 volume 16.32840 ppm1 3.7818782 ppm2 0.9920011 ASSI ( resid 35 and name HD1 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 239 weight 0.11000E+01 volume 8.15680 ppm1 3.7858729 ppm2 0.8684525 ASSI ( resid 35 and name HD2 ) ( resid 34 and name HB2 ) 6.0 0.1 0.1 peak 240 weight 0.11000E+01 volume 45.29650 ppm1 3.2880738 ppm2 0.9967341 ASSI ( resid 10 and name HA2 ) ( resid 9 and name HD11 ) 6.0 0.1 0.1 peak 241 weight 0.11000E+01 volume 13.17470 ppm1 3.2467933 ppm2 0.9876648 OR ( resid 10 and name HA2 ) ( resid 34 and name HB2 ) OR ( resid 38 and name HB1 ) ( resid 9 and name HD11 ) OR ( resid 38 and name HB1 ) ( resid 34 and name HB2 ) ASSI ( resid 38 and name HB2 ) ( resid 34 and name HB2 ) 6.0 0.1 0.1 peak 242 weight 0.11000E+01 volume 20.61780 ppm1 3.1786432 ppm2 0.9880466 OR ( resid 38 and name HB2 ) ( resid 9 and name HD11 ) OR ( resid 40 and name HB2 ) ( resid 34 and name HB2 ) OR ( resid 40 and name HB2 ) ( resid 9 and name HD11 ) ASSI ( resid 40 and name HB2 ) ( resid 1 and name HD12 ) 6.0 0.1 0.1 peak 243 weight 0.11000E+01 volume 8.49640 ppm1 3.1725569 ppm2 0.8589502 OR ( resid 40 and name HB2 ) ( resid 1 and name HD13 ) OR ( resid 40 and name HB2 ) ( resid 1 and name HD11 ) OR ( resid 40 and name HB2 ) ( resid 9 and name HG21 ) OR ( resid 40 and name HB1 ) ( resid 1 and name HD12 ) OR ( resid 40 and name HB1 ) ( resid 1 and name HD13 ) OR ( resid 40 and name HB1 ) ( resid 1 and name HD11 ) OR ( resid 40 and name HB1 ) ( resid 9 and name HG21 ) OR ( resid 38 and name HB2 ) ( resid 1 and name HD12 ) OR ( resid 38 and name HB2 ) ( resid 1 and name HD13 ) OR ( resid 38 and name HB2 ) ( resid 1 and name HD11 ) OR ( resid 38 and name HB2 ) ( resid 9 and name HG21 ) ASSI ( resid 35 and name HD2 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 244 weight 0.11000E+01 volume 11.95670 ppm1 3.2900534 ppm2 0.8663644 ASSI ( resid 10 and name HA2 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 245 weight 0.11000E+01 volume 4.31670 ppm1 3.2384017 ppm2 0.8684525 ASSI ( resid 25 and name HB2 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 246 weight 0.11000E+01 volume 10.23900 ppm1 3.1604769 ppm2 0.6815261 OR ( resid 25 and name HB2 ) ( resid 3 and name HD22 ) OR ( resid 25 and name HB2 ) ( resid 3 and name HD23 ) ASSI ( resid 7 and name HD2 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 247 weight 0.11000E+01 volume 14.41190 ppm1 3.2291043 ppm2 0.6817744 OR ( resid 7 and name HD2 ) ( resid 3 and name HD22 ) OR ( resid 7 and name HD2 ) ( resid 3 and name HD23 ) ASSI ( resid 25 and name HB1 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 248 weight 0.11000E+01 volume 6.84590 ppm1 3.3608494 ppm2 0.6843447 OR ( resid 25 and name HB1 ) ( resid 3 and name HD23 ) OR ( resid 25 and name HB1 ) ( resid 3 and name HD22 ) ASSI ( resid 7 and name HB1 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 249 weight 0.11000E+01 volume 3.29300 ppm1 2.4645584 ppm2 0.8694081 ASSI ( resid 32 and name HB2 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 250 weight 0.11000E+01 volume 5.76490 ppm1 2.2623627 ppm2 0.6819691 OR ( resid 32 and name HB2 ) ( resid 3 and name HD23 ) OR ( resid 32 and name HB2 ) ( resid 3 and name HD22 ) ASSI ( resid 35 and name HG1 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 251 weight 0.11000E+01 volume 9.34290 ppm1 2.1572423 ppm2 0.8696404 OR ( resid 35 and name HG2 ) ( resid 9 and name HG21 ) ASSI ( resid 35 and name HG2 ) ( resid 9 and name HD11 ) 6.0 0.1 0.1 peak 252 weight 0.11000E+01 volume 23.12460 ppm1 2.1549320 ppm2 0.9741660 OR ( resid 35 and name HG1 ) ( resid 9 and name HD11 ) ASSI ( resid 9 and name HB ) ( resid 9 and name HD11 ) 6.0 0.1 0.1 peak 253 weight 0.11000E+01 volume 26.13560 ppm1 2.0211995 ppm2 0.9740643 ASSI ( resid 9 and name HB ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 254 weight 0.11000E+01 volume 70.99920 ppm1 2.0179183 ppm2 0.8684348 ASSI ( resid 2 and name HB ) ( resid 2 and name HG12 ) 6.0 0.1 0.1 peak 255 weight 0.11000E+01 volume 92.31620 ppm1 1.8643990 ppm2 0.8618223 OR ( resid 2 and name HB ) ( resid 2 and name HG13 ) OR ( resid 2 and name HB ) ( resid 2 and name HG11 ) OR ( resid 2 and name HB ) ( resid 9 and name HG21 ) OR ( resid 7 and name HB2 ) ( resid 2 and name HG12 ) OR ( resid 7 and name HB2 ) ( resid 2 and name HG13 ) OR ( resid 7 and name HB2 ) ( resid 2 and name HG11 ) OR ( resid 7 and name HB2 ) ( resid 9 and name HG21 ) OR ( resid 4 and name HB1 ) ( resid 2 and name HG12 ) OR ( resid 4 and name HB1 ) ( resid 2 and name HG13 ) OR ( resid 4 and name HB1 ) ( resid 2 and name HG11 ) OR ( resid 4 and name HB1 ) ( resid 9 and name HG21 ) ASSI ( resid 8 and name HB2 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 256 weight 0.11000E+01 volume 4.96430 ppm1 1.9308686 ppm2 0.8755793 OR ( resid 8 and name HB1 ) ( resid 9 and name HG21 ) ASSI ( resid 2 and name HB ) ( resid 2 and name HG21 ) 6.0 0.1 0.1 peak 257 weight 0.11000E+01 volume 64.35590 ppm1 1.8650867 ppm2 0.7024513 OR ( resid 2 and name HB ) ( resid 2 and name HG22 ) OR ( resid 2 and name HB ) ( resid 2 and name HG23 ) ASSI ( resid 21 and name HB ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 258 weight 0.11000E+01 volume 90.59050 ppm1 1.7017850 ppm2 0.9576047 ASSI ( resid 3 and name HG ) ( resid 3 and name HD12 ) 6.0 0.1 0.1 peak 259 weight 0.11000E+01 volume 88.69010 ppm1 1.6535342 ppm2 0.9341710 OR ( resid 3 and name HG ) ( resid 3 and name HD13 ) OR ( resid 3 and name HG ) ( resid 3 and name HD11 ) OR ( resid 3 and name HB1 ) ( resid 3 and name HD12 ) OR ( resid 3 and name HB1 ) ( resid 3 and name HD13 ) OR ( resid 3 and name HB1 ) ( resid 3 and name HD11 ) ASSI ( resid 1 and name HB1 ) ( resid 1 and name HD21 ) 6.0 0.1 0.1 peak 260 weight 0.11000E+01 volume 30.93820 ppm1 1.6881087 ppm2 0.8378120 OR ( resid 1 and name HB1 ) ( resid 1 and name HD22 ) OR ( resid 1 and name HB1 ) ( resid 1 and name HD23 ) ASSI ( resid 1 and name HB2 ) ( resid 3 and name HD12 ) 6.0 0.1 0.1 peak 261 weight 0.11000E+01 volume 6.70150 ppm1 1.5843573 ppm2 0.9337811 OR ( resid 1 and name HB2 ) ( resid 3 and name HD11 ) OR ( resid 1 and name HB2 ) ( resid 3 and name HD13 ) OR ( resid 4 and name HD1 ) ( resid 3 and name HD12 ) OR ( resid 4 and name HD1 ) ( resid 3 and name HD11 ) OR ( resid 4 and name HD1 ) ( resid 3 and name HD13 ) OR ( resid 4 and name HD2 ) ( resid 3 and name HD12 ) OR ( resid 4 and name HD2 ) ( resid 3 and name HD11 ) OR ( resid 4 and name HD2 ) ( resid 3 and name HD13 ) ASSI ( resid 1 and name HB2 ) ( resid 1 and name HD21 ) 6.0 0.1 0.1 peak 262 weight 0.11000E+01 volume 41.87550 ppm1 1.5837226 ppm2 0.8477342 OR ( resid 1 and name HB2 ) ( resid 1 and name HD22 ) OR ( resid 1 and name HB2 ) ( resid 1 and name HD23 ) OR ( resid 1 and name HB2 ) ( resid 1 and name HD11 ) OR ( resid 1 and name HB2 ) ( resid 1 and name HD12 ) OR ( resid 1 and name HB2 ) ( resid 1 and name HD13 ) OR ( resid 1 and name HB2 ) ( resid 2 and name HG12 ) OR ( resid 1 and name HB2 ) ( resid 2 and name HG13 ) OR ( resid 1 and name HB2 ) ( resid 2 and name HG11 ) OR ( resid 4 and name HD2 ) ( resid 1 and name HD21 ) OR ( resid 4 and name HD2 ) ( resid 1 and name HD22 ) OR ( resid 4 and name HD2 ) ( resid 1 and name HD23 ) OR ( resid 4 and name HD2 ) ( resid 1 and name HD11 ) OR ( resid 4 and name HD2 ) ( resid 1 and name HD12 ) OR ( resid 4 and name HD2 ) ( resid 1 and name HD13 ) OR ( resid 4 and name HD2 ) ( resid 2 and name HG12 ) OR ( resid 4 and name HD2 ) ( resid 2 and name HG13 ) OR ( resid 4 and name HD2 ) ( resid 2 and name HG11 ) OR ( resid 4 and name HD1 ) ( resid 1 and name HD21 ) OR ( resid 4 and name HD1 ) ( resid 1 and name HD22 ) OR ( resid 4 and name HD1 ) ( resid 1 and name HD23 ) OR ( resid 4 and name HD1 ) ( resid 1 and name HD11 ) OR ( resid 4 and name HD1 ) ( resid 1 and name HD12 ) OR ( resid 4 and name HD1 ) ( resid 1 and name HD13 ) OR ( resid 4 and name HD1 ) ( resid 2 and name HG12 ) OR ( resid 4 and name HD1 ) ( resid 2 and name HG13 ) OR ( resid 4 and name HD1 ) ( resid 2 and name HG11 ) ASSI ( resid 3 and name HG ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 263 weight 0.11000E+01 volume 80.72390 ppm1 1.6530418 ppm2 0.6822752 OR ( resid 3 and name HG ) ( resid 3 and name HD22 ) OR ( resid 3 and name HG ) ( resid 3 and name HD23 ) OR ( resid 3 and name HB1 ) ( resid 3 and name HD21 ) OR ( resid 3 and name HB1 ) ( resid 3 and name HD22 ) OR ( resid 3 and name HB1 ) ( resid 3 and name HD23 ) ASSI ( resid 1 and name HG ) ( resid 1 and name HD21 ) 6.0 0.1 0.1 peak 264 weight 0.11000E+01 volume 83.45510 ppm1 1.4203233 ppm2 0.8470722 OR ( resid 1 and name HG ) ( resid 1 and name HD22 ) OR ( resid 1 and name HG ) ( resid 1 and name HD23 ) OR ( resid 1 and name HG ) ( resid 1 and name HD12 ) OR ( resid 1 and name HG ) ( resid 1 and name HD13 ) OR ( resid 1 and name HG ) ( resid 1 and name HD11 ) OR ( resid 1 and name HG ) ( resid 2 and name HG12 ) OR ( resid 1 and name HG ) ( resid 2 and name HG13 ) OR ( resid 1 and name HG ) ( resid 2 and name HG11 ) OR ( resid 4 and name HG1 ) ( resid 1 and name HD21 ) OR ( resid 4 and name HG1 ) ( resid 1 and name HD22 ) OR ( resid 4 and name HG1 ) ( resid 1 and name HD23 ) OR ( resid 4 and name HG1 ) ( resid 1 and name HD12 ) OR ( resid 4 and name HG1 ) ( resid 1 and name HD13 ) OR ( resid 4 and name HG1 ) ( resid 1 and name HD11 ) OR ( resid 4 and name HG1 ) ( resid 2 and name HG12 ) OR ( resid 4 and name HG1 ) ( resid 2 and name HG13 ) OR ( resid 4 and name HG1 ) ( resid 2 and name HG11 ) OR ( resid 4 and name HG2 ) ( resid 1 and name HD21 ) OR ( resid 4 and name HG2 ) ( resid 1 and name HD22 ) OR ( resid 4 and name HG2 ) ( resid 1 and name HD23 ) OR ( resid 4 and name HG2 ) ( resid 1 and name HD12 ) OR ( resid 4 and name HG2 ) ( resid 1 and name HD13 ) OR ( resid 4 and name HG2 ) ( resid 1 and name HD11 ) OR ( resid 4 and name HG2 ) ( resid 2 and name HG12 ) OR ( resid 4 and name HG2 ) ( resid 2 and name HG13 ) OR ( resid 4 and name HG2 ) ( resid 2 and name HG11 ) ASSI ( resid 3 and name HB2 ) ( resid 3 and name HD22 ) 6.0 0.1 0.1 peak 265 weight 0.11000E+01 volume 49.32800 ppm1 1.4462880 ppm2 0.6815887 OR ( resid 3 and name HB2 ) ( resid 3 and name HD21 ) OR ( resid 3 and name HB2 ) ( resid 3 and name HD23 ) ASSI ( resid 7 and name HG2 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 266 weight 0.11000E+01 volume 39.54560 ppm1 1.3955510 ppm2 0.6818161 OR ( resid 7 and name HG2 ) ( resid 3 and name HD23 ) OR ( resid 7 and name HG2 ) ( resid 3 and name HD22 ) OR ( resid 23 and name HB1 ) ( resid 3 and name HD21 ) OR ( resid 23 and name HB1 ) ( resid 3 and name HD23 ) OR ( resid 23 and name HB1 ) ( resid 3 and name HD22 ) ASSI ( resid 3 and name HB2 ) ( resid 3 and name HD12 ) 6.0 0.1 0.1 peak 267 weight 0.11000E+01 volume 33.20080 ppm1 1.4451767 ppm2 0.9316707 OR ( resid 3 and name HB2 ) ( resid 3 and name HD13 ) OR ( resid 3 and name HB2 ) ( resid 3 and name HD11 ) ASSI ( resid 23 and name HB1 ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 268 weight 0.11000E+01 volume 30.44020 ppm1 1.3967291 ppm2 0.9529395 ASSI ( resid 9 and name HG11 ) ( resid 9 and name HG21 ) 6.0 0.1 0.1 peak 269 weight 0.11000E+01 volume 44.99830 ppm1 1.3301793 ppm2 0.8636473 OR ( resid 9 and name HG12 ) ( resid 9 and name HG21 ) ASSI ( resid 24 and name HG21 ) ( resid 2 and name HG11 ) 6.0 0.1 0.1 peak 270 weight 0.11000E+01 volume 5.59140 ppm1 1.2528238 ppm2 0.8601380 OR ( resid 24 and name HG21 ) ( resid 2 and name HG12 ) OR ( resid 24 and name HG21 ) ( resid 2 and name HG13 ) ASSI ( resid 24 and name HG21 ) ( resid 2 and name HG21 ) 6.0 0.1 0.1 peak 271 weight 0.11000E+01 volume 5.91380 ppm1 1.2507124 ppm2 0.6995289 OR ( resid 24 and name HG21 ) ( resid 2 and name HG22 ) OR ( resid 24 and name HG21 ) ( resid 2 and name HG23 ) ASSI ( resid 34 and name HB1 ) ( resid 34 and name HB2 ) 6.0 0.1 0.1 peak 272 weight 0.11000E+01 volume 199.53970 ppm1 1.2888693 ppm2 0.9917312 ASSI ( resid 39 and name HB2 ) ( resid 39 and name HG2 ) 6.0 0.1 0.1 peak 273 weight 0.11000E+01 volume 22.67020 ppm1 1.3544787 ppm2 1.1594617 OR ( resid 39 and name HB2 ) ( resid 39 and name HG1 ) OR ( resid 39 and name HB1 ) ( resid 39 and name HG2 ) OR ( resid 39 and name HB1 ) ( resid 39 and name HG1 ) ASSI ( resid 21 and name HG12 ) ( resid 21 and name HD11 ) 6.0 0.1 0.1 peak 274 weight 0.11000E+01 volume 3.71240 ppm1 1.2792461 ppm2 1.1119837 ASSI ( resid 21 and name HD11 ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 275 weight 0.11000E+01 volume 1.03990 ppm1 1.1038463 ppm2 0.9492224 ASSI ( resid 3 and name HD12 ) ( resid 3 and name HD21 ) 6.0 0.1 0.1 peak 276 weight 0.11000E+01 volume 32.54890 ppm1 0.9320261 ppm2 0.6803946 OR ( resid 3 and name HD12 ) ( resid 3 and name HD22 ) OR ( resid 3 and name HD12 ) ( resid 3 and name HD23 ) OR ( resid 3 and name HD13 ) ( resid 3 and name HD21 ) OR ( resid 3 and name HD13 ) ( resid 3 and name HD22 ) OR ( resid 3 and name HD13 ) ( resid 3 and name HD23 ) OR ( resid 3 and name HD11 ) ( resid 3 and name HD21 ) OR ( resid 3 and name HD11 ) ( resid 3 and name HD22 ) OR ( resid 3 and name HD11 ) ( resid 3 and name HD23 ) ASSI ( resid 6 and name HA ) ( resid 34 and name HD12 ) 6.0 0.1 0.1 peak 277 weight 0.11000E+01 volume 4.47180 ppm1 5.0449281 ppm2 -0.0381094 OR ( resid 6 and name HA ) ( resid 34 and name HD11 ) OR ( resid 6 and name HA ) ( resid 34 and name HD13 ) ASSI ( resid 6 and name HA ) ( resid 34 and name HD22 ) 6.0 0.1 0.1 peak 278 weight 0.11000E+01 volume 1.77770 ppm1 5.0449281 ppm2 -0.2816068 OR ( resid 6 and name HA ) ( resid 34 and name HD23 ) OR ( resid 6 and name HA ) ( resid 34 and name HD21 ) ASSI ( resid 33 and name HA ) ( resid 34 and name HD22 ) 6.0 0.1 0.1 peak 279 weight 0.11000E+01 volume 3.38190 ppm1 4.8870888 ppm2 -0.2799926 OR ( resid 33 and name HA ) ( resid 34 and name HD23 ) OR ( resid 33 and name HA ) ( resid 34 and name HD21 ) OR ( resid 22 and name HA ) ( resid 34 and name HD22 ) OR ( resid 22 and name HA ) ( resid 34 and name HD23 ) OR ( resid 22 and name HA ) ( resid 34 and name HD21 ) ASSI ( resid 16 and name HA ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 280 weight 0.11000E+01 volume 14.44430 ppm1 4.8566356 ppm2 -0.4954095 ASSI ( resid 34 and name HA ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 281 weight 0.11000E+01 volume 7.26130 ppm1 4.6998630 ppm2 -0.2791376 OR ( resid 34 and name HA ) ( resid 34 and name HD22 ) OR ( resid 34 and name HA ) ( resid 34 and name HD23 ) ASSI ( resid 34 and name HA ) ( resid 34 and name HD12 ) 6.0 0.1 0.1 peak 282 weight 0.11000E+01 volume 51.02870 ppm1 4.7002239 ppm2 -0.0385382 OR ( resid 34 and name HA ) ( resid 34 and name HD11 ) OR ( resid 34 and name HA ) ( resid 34 and name HD13 ) ASSI ( resid 10 and name HA1 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 283 weight 0.11000E+01 volume 20.94650 ppm1 4.6452794 ppm2 -0.0381094 OR ( resid 10 and name HA1 ) ( resid 34 and name HD12 ) OR ( resid 10 and name HA1 ) ( resid 34 and name HD13 ) ASSI ( resid 7 and name HD1 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 284 weight 0.11000E+01 volume 11.43730 ppm1 4.0781307 ppm2 -0.0404849 OR ( resid 7 and name HD1 ) ( resid 34 and name HD12 ) OR ( resid 7 and name HD1 ) ( resid 34 and name HD13 ) ASSI ( resid 7 and name HD1 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 285 weight 0.11000E+01 volume 4.61240 ppm1 4.0761795 ppm2 -0.2803678 OR ( resid 7 and name HD1 ) ( resid 34 and name HD22 ) OR ( resid 7 and name HD1 ) ( resid 34 and name HD23 ) ASSI ( resid 35 and name HD1 ) ( resid 34 and name HD12 ) 6.0 0.1 0.1 peak 286 weight 0.11000E+01 volume 16.81780 ppm1 3.7834513 ppm2 -0.0394673 OR ( resid 35 and name HD1 ) ( resid 34 and name HD11 ) OR ( resid 35 and name HD1 ) ( resid 34 and name HD13 ) ASSI ( resid 38 and name HB1 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 287 weight 0.11000E+01 volume 27.13370 ppm1 3.2362480 ppm2 -0.2786258 OR ( resid 38 and name HB1 ) ( resid 34 and name HD22 ) OR ( resid 38 and name HB1 ) ( resid 34 and name HD23 ) OR ( resid 10 and name HA2 ) ( resid 34 and name HD21 ) OR ( resid 10 and name HA2 ) ( resid 34 and name HD22 ) OR ( resid 10 and name HA2 ) ( resid 34 and name HD23 ) OR ( resid 7 and name HD2 ) ( resid 34 and name HD21 ) OR ( resid 7 and name HD2 ) ( resid 34 and name HD22 ) OR ( resid 7 and name HD2 ) ( resid 34 and name HD23 ) ASSI ( resid 35 and name HD2 ) ( resid 34 and name HD12 ) 6.0 0.1 0.1 peak 288 weight 0.11000E+01 volume 96.73440 ppm1 3.2627997 ppm2 -0.0416640 OR ( resid 35 and name HD2 ) ( resid 34 and name HD13 ) OR ( resid 35 and name HD2 ) ( resid 34 and name HD11 ) OR ( resid 38 and name HB1 ) ( resid 34 and name HD12 ) OR ( resid 38 and name HB1 ) ( resid 34 and name HD13 ) OR ( resid 38 and name HB1 ) ( resid 34 and name HD11 ) OR ( resid 10 and name HA2 ) ( resid 34 and name HD12 ) OR ( resid 10 and name HA2 ) ( resid 34 and name HD13 ) OR ( resid 10 and name HA2 ) ( resid 34 and name HD11 ) OR ( resid 7 and name HD2 ) ( resid 34 and name HD12 ) OR ( resid 7 and name HD2 ) ( resid 34 and name HD13 ) OR ( resid 7 and name HD2 ) ( resid 34 and name HD11 ) ASSI ( resid 16 and name HB1 ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 289 weight 0.11000E+01 volume 109.93910 ppm1 2.7244537 ppm2 -0.4952990 ASSI ( resid 7 and name HB1 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 290 weight 0.11000E+01 volume 2.60370 ppm1 2.4684777 ppm2 -0.0385237 OR ( resid 7 and name HB1 ) ( resid 34 and name HD12 ) OR ( resid 7 and name HB1 ) ( resid 34 and name HD13 ) ASSI ( resid 33 and name HB1 ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 291 weight 0.11000E+01 volume 3.78520 ppm1 2.3548706 ppm2 -0.4923709 ASSI ( resid 20 and name HB1 ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 292 weight 0.11000E+01 volume 8.10830 ppm1 1.9241970 ppm2 -0.4952990 ASSI ( resid 20 and name HB2 ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 293 weight 0.11000E+01 volume 2.93390 ppm1 1.8422587 ppm2 -0.4943364 ASSI ( resid 21 and name HB ) ( resid 34 and name HD22 ) 6.0 0.1 0.1 peak 294 weight 0.11000E+01 volume 13.42040 ppm1 1.7013767 ppm2 -0.2807413 OR ( resid 21 and name HB ) ( resid 34 and name HD23 ) OR ( resid 21 and name HB ) ( resid 34 and name HD21 ) ASSI ( resid 3 and name HG ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 295 weight 0.11000E+01 volume 5.91050 ppm1 1.6495261 ppm2 -0.2786235 OR ( resid 3 and name HG ) ( resid 34 and name HD22 ) OR ( resid 3 and name HG ) ( resid 34 and name HD23 ) ASSI ( resid 7 and name HG1 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 296 weight 0.11000E+01 volume 10.67490 ppm1 1.7473147 ppm2 -0.0341316 OR ( resid 7 and name HG1 ) ( resid 34 and name HD12 ) OR ( resid 7 and name HG1 ) ( resid 34 and name HD13 ) ASSI ( resid 7 and name HB2 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 297 weight 0.11000E+01 volume 11.65880 ppm1 1.8666742 ppm2 -0.0399877 OR ( resid 7 and name HB2 ) ( resid 34 and name HD12 ) OR ( resid 7 and name HB2 ) ( resid 34 and name HD13 ) ASSI ( resid 23 and name HB1 ) ( resid 34 and name HD22 ) 6.0 0.1 0.1 peak 298 weight 0.11000E+01 volume 55.69450 ppm1 1.3950711 ppm2 -0.2790722 OR ( resid 23 and name HB1 ) ( resid 34 and name HD23 ) OR ( resid 23 and name HB1 ) ( resid 34 and name HD21 ) ASSI ( resid 34 and name HB1 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 299 weight 0.11000E+01 volume 39.43110 ppm1 1.2885973 ppm2 -0.2793768 OR ( resid 34 and name HB1 ) ( resid 34 and name HD22 ) OR ( resid 34 and name HB1 ) ( resid 34 and name HD23 ) ASSI ( resid 34 and name HG ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 300 weight 0.11000E+01 volume 56.92450 ppm1 1.2193741 ppm2 -0.2784101 OR ( resid 34 and name HG ) ( resid 34 and name HD22 ) OR ( resid 34 and name HG ) ( resid 34 and name HD23 ) ASSI ( resid 23 and name HB1 ) ( resid 34 and name HD12 ) 6.0 0.1 0.1 peak 301 weight 0.11000E+01 volume 21.87310 ppm1 1.4051623 ppm2 -0.0368871 OR ( resid 23 and name HB1 ) ( resid 34 and name HD13 ) OR ( resid 23 and name HB1 ) ( resid 34 and name HD11 ) OR ( resid 7 and name HG2 ) ( resid 34 and name HD12 ) OR ( resid 7 and name HG2 ) ( resid 34 and name HD13 ) OR ( resid 7 and name HG2 ) ( resid 34 and name HD11 ) ASSI ( resid 34 and name HB1 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 302 weight 0.11000E+01 volume 25.53520 ppm1 1.2903680 ppm2 -0.0391231 OR ( resid 34 and name HB1 ) ( resid 34 and name HD12 ) OR ( resid 34 and name HB1 ) ( resid 34 and name HD13 ) ASSI ( resid 34 and name HG ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 303 weight 0.11000E+01 volume 56.37920 ppm1 1.2169753 ppm2 -0.0385528 OR ( resid 34 and name HG ) ( resid 34 and name HD12 ) OR ( resid 34 and name HG ) ( resid 34 and name HD13 ) ASSI ( resid 21 and name HD11 ) ( resid 34 and name HD22 ) 6.0 0.1 0.1 peak 304 weight 0.11000E+01 volume 6.50780 ppm1 1.1089705 ppm2 -0.2756365 OR ( resid 21 and name HD11 ) ( resid 34 and name HD23 ) OR ( resid 21 and name HD11 ) ( resid 34 and name HD21 ) ASSI ( resid 34 and name HB2 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 305 weight 0.11000E+01 volume 29.05120 ppm1 1.0009447 ppm2 -0.2790214 OR ( resid 34 and name HB2 ) ( resid 34 and name HD23 ) OR ( resid 34 and name HB2 ) ( resid 34 and name HD22 ) ASSI ( resid 34 and name HB2 ) ( resid 34 and name HD11 ) 6.0 0.1 0.1 peak 306 weight 0.11000E+01 volume 42.75780 ppm1 0.9995747 ppm2 -0.0385237 OR ( resid 34 and name HB2 ) ( resid 34 and name HD12 ) OR ( resid 34 and name HB2 ) ( resid 34 and name HD13 ) ASSI ( resid 3 and name HD13 ) ( resid 34 and name HD22 ) 6.0 0.1 0.1 peak 307 weight 0.11000E+01 volume 24.34840 ppm1 0.9420521 ppm2 -0.2771595 OR ( resid 3 and name HD13 ) ( resid 34 and name HD23 ) OR ( resid 3 and name HD13 ) ( resid 34 and name HD21 ) OR ( resid 3 and name HD11 ) ( resid 34 and name HD22 ) OR ( resid 3 and name HD11 ) ( resid 34 and name HD23 ) OR ( resid 3 and name HD11 ) ( resid 34 and name HD21 ) OR ( resid 3 and name HD12 ) ( resid 34 and name HD22 ) OR ( resid 3 and name HD12 ) ( resid 34 and name HD23 ) OR ( resid 3 and name HD12 ) ( resid 34 and name HD21 ) ASSI ( resid 1 and name HD21 ) ( resid 34 and name HD23 ) 6.0 0.1 0.1 peak 308 weight 0.11000E+01 volume 9.44380 ppm1 0.8325856 ppm2 -0.2780311 OR ( resid 1 and name HD21 ) ( resid 34 and name HD22 ) OR ( resid 1 and name HD21 ) ( resid 34 and name HD21 ) OR ( resid 1 and name HD23 ) ( resid 34 and name HD23 ) OR ( resid 1 and name HD23 ) ( resid 34 and name HD22 ) OR ( resid 1 and name HD23 ) ( resid 34 and name HD21 ) OR ( resid 1 and name HD22 ) ( resid 34 and name HD23 ) OR ( resid 1 and name HD22 ) ( resid 34 and name HD22 ) OR ( resid 1 and name HD22 ) ( resid 34 and name HD21 ) ASSI ( resid 9 and name HG21 ) ( resid 34 and name HD12 ) 6.0 0.1 0.1 peak 309 weight 0.11000E+01 volume 14.18010 ppm1 0.8677170 ppm2 -0.0407247 OR ( resid 9 and name HG21 ) ( resid 34 and name HD13 ) OR ( resid 9 and name HG21 ) ( resid 34 and name HD11 ) ASSI ( resid 3 and name HD21 ) ( resid 34 and name HD12 ) 6.0 0.1 0.1 peak 310 weight 0.11000E+01 volume 6.84140 ppm1 0.6826896 ppm2 -0.0372815 OR ( resid 3 and name HD21 ) ( resid 34 and name HD13 ) OR ( resid 3 and name HD21 ) ( resid 34 and name HD11 ) OR ( resid 3 and name HD23 ) ( resid 34 and name HD12 ) OR ( resid 3 and name HD23 ) ( resid 34 and name HD13 ) OR ( resid 3 and name HD23 ) ( resid 34 and name HD11 ) OR ( resid 3 and name HD22 ) ( resid 34 and name HD12 ) OR ( resid 3 and name HD22 ) ( resid 34 and name HD13 ) OR ( resid 3 and name HD22 ) ( resid 34 and name HD11 ) ASSI ( resid 3 and name HD21 ) ( resid 34 and name HD23 ) 6.0 0.1 0.1 peak 311 weight 0.11000E+01 volume 34.42290 ppm1 0.6825540 ppm2 -0.2786966 OR ( resid 3 and name HD21 ) ( resid 34 and name HD22 ) OR ( resid 3 and name HD21 ) ( resid 34 and name HD21 ) OR ( resid 3 and name HD23 ) ( resid 34 and name HD23 ) OR ( resid 3 and name HD23 ) ( resid 34 and name HD22 ) OR ( resid 3 and name HD23 ) ( resid 34 and name HD21 ) OR ( resid 3 and name HD22 ) ( resid 34 and name HD23 ) OR ( resid 3 and name HD22 ) ( resid 34 and name HD22 ) OR ( resid 3 and name HD22 ) ( resid 34 and name HD21 ) ASSI ( resid 34 and name HD12 ) ( resid 34 and name HD21 ) 6.0 0.1 0.1 peak 312 weight 0.11000E+01 volume 41.09300 ppm1 -0.0376577 ppm2 -0.2789331 OR ( resid 34 and name HD12 ) ( resid 34 and name HD22 ) OR ( resid 34 and name HD12 ) ( resid 34 and name HD23 ) OR ( resid 34 and name HD13 ) ( resid 34 and name HD21 ) OR ( resid 34 and name HD13 ) ( resid 34 and name HD22 ) OR ( resid 34 and name HD13 ) ( resid 34 and name HD23 ) OR ( resid 34 and name HD11 ) ( resid 34 and name HD21 ) OR ( resid 34 and name HD11 ) ( resid 34 and name HD22 ) OR ( resid 34 and name HD11 ) ( resid 34 and name HD23 ) ASSI ( resid 20 and name HG1 ) ( resid 20 and name HB2 ) 6.0 0.1 0.1 peak 313 weight 0.11000E+01 volume 27.69230 ppm1 2.3557091 ppm2 1.8386531 OR ( resid 33 and name HB1 ) ( resid 20 and name HB2 ) ASSI ( resid 29 and name HE2 ) ( resid 29 and name HG2 ) 6.0 0.1 0.1 peak 314 weight 0.11000E+01 volume 5.05840 ppm1 2.9716454 ppm2 1.4030616 OR ( resid 29 and name HE1 ) ( resid 29 and name HG2 ) ASSI ( resid 29 and name HE2 ) ( resid 29 and name HG1 ) 6.0 0.1 0.1 peak 315 weight 0.11000E+01 volume 4.12530 ppm1 2.9735417 ppm2 1.4764069 OR ( resid 29 and name HE1 ) ( resid 29 and name HG1 ) ASSI ( resid 41 and name HE1 ) ( resid 41 and name HG1 ) 6.0 0.1 0.1 peak 316 weight 0.11000E+01 volume 2.95770 ppm1 2.8420007 ppm2 1.1144198 OR ( resid 41 and name HE1 ) ( resid 41 and name HG2 ) OR ( resid 41 and name HE2 ) ( resid 41 and name HG1 ) OR ( resid 41 and name HE2 ) ( resid 41 and name HG2 ) ASSI ( resid 7 and name HD1 ) ( resid 3 and name HB1 ) 6.0 0.1 0.1 peak 317 weight 0.11000E+01 volume 3.46070 ppm1 4.0755963 ppm2 1.6546814 OR ( resid 7 and name HD1 ) ( resid 3 and name HG ) ASSI ( resid 23 and name HA ) ( resid 21 and name HG21 ) 6.0 0.1 0.1 peak 318 weight 0.11000E+01 volume 6.47790 ppm1 4.8486257 ppm2 0.9538631 ASSI ( resid 2 and name HG13 ) ( resid 2 and name HG22 ) 6.0 0.1 0.1 peak 319 weight 0.11000E+01 volume 7.26440 ppm1 0.8523711 ppm2 0.6926188 OR ( resid 2 and name HG13 ) ( resid 2 and name HG21 ) OR ( resid 2 and name HG13 ) ( resid 2 and name HG23 ) OR ( resid 2 and name HG12 ) ( resid 2 and name HG22 ) OR ( resid 2 and name HG12 ) ( resid 2 and name HG21 ) OR ( resid 2 and name HG12 ) ( resid 2 and name HG23 ) OR ( resid 2 and name HG11 ) ( resid 2 and name HG22 ) OR ( resid 2 and name HG11 ) ( resid 2 and name HG21 ) OR ( resid 2 and name HG11 ) ( resid 2 and name HG23 ) ASSI ( resid 2 and name HA ) ( resid 1 and name HA ) 6.0 0.1 0.1 peak 320 weight 0.11000E+01 volume 1.48800 ppm1 4.4355035 ppm2 3.9817860 ASSI ( resid 35 and name HA ) ( resid 36 and name HA ) 6.0 0.1 0.1 peak 321 weight 0.11000E+01 volume 1.72750 ppm1 4.6118665 ppm2 4.1646080 ASSI ( resid 25 and name HB1 ) ( resid 32 and name HB2 ) 6.0 0.1 0.1 peak 322 weight 0.11000E+01 volume 3.08030 ppm1 3.3580477 ppm2 2.2630081 ASSI ( resid 24 and name HA ) ( resid 32 and name HB2 ) 6.0 0.1 0.1 peak 323 weight 0.11000E+01 volume 1.95580 ppm1 4.6739230 ppm2 2.2549353 ASSI ( resid 31 and name HD1 ) ( resid 30 and name HE1 ) 6.0 0.1 0.1 peak 324 weight 0.11000E+01 volume 9.45350 ppm1 6.9952898 ppm2 2.0719218 OR ( resid 31 and name HE1 ) ( resid 30 and name HE1 ) ASSI ( resid 5 and name HA ) ( resid 4 and name HB1 ) 6.0 0.1 0.1 peak 325 weight 0.11000E+01 volume 1.62170 ppm1 4.6407242 ppm2 1.8673421 OR ( resid 5 and name HA ) ( resid 7 and name HB2 ) OR ( resid 10 and name HA1 ) ( resid 4 and name HB1 ) OR ( resid 10 and name HA1 ) ( resid 7 and name HB2 ) ASSI ( resid 17 and name HA ) ( resid 18 and name HB2 ) 6.0 0.1 0.1 peak 326 weight 0.11000E+01 volume 2.56940 ppm1 4.6308908 ppm2 2.0033295 OR ( resid 17 and name HA ) ( resid 18 and name HB1 ) ASSI ( resid 29 and name HE2 ) ( resid 30 and name HE1 ) 6.0 0.1 0.1 peak 327 weight 0.11000E+01 volume 2.06640 ppm1 2.9671359 ppm2 2.0710442 OR ( resid 29 and name HE1 ) ( resid 30 and name HE1 ) OR ( resid 14 and name HB1 ) ( resid 30 and name HE1 ) OR ( resid 14 and name HB2 ) ( resid 30 and name HE1 ) ASSI ( resid 6 and name HA ) ( resid 3 and name HD11 ) 6.0 0.1 0.1 peak 328 weight 0.11000E+01 volume 1.74370 ppm1 5.0440073 ppm2 0.9294218 ASSI ( resid 24 and name HA ) ( resid 3 and name HD23 ) 6.0 0.1 0.1 peak 329 weight 0.11000E+01 volume 1.66110 ppm1 4.6787319 ppm2 0.6932134 ASSI ( resid 22 and name HA ) ( resid 16 and name HB2 ) 6.0 0.1 0.1 peak 330 weight 0.11000E+01 volume 4.14260 ppm1 4.8847284 ppm2 -0.4970582 ASSI ( resid 33 and name HA ) ( resid 34 and name HD13 ) 6.0 0.1 0.1 peak 331 weight 0.11000E+01 volume 0.94990 ppm1 4.8885536 ppm2 -0.0385997 OR ( resid 33 and name HA ) ( resid 34 and name HD11 ) OR ( resid 33 and name HA ) ( resid 34 and name HD12 )
Contact the webmaster for help, if required. Thursday, June 6, 2024 5:01:18 AM GMT (wattos1)