NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
581328 | 2mug | 25211 | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 3HA ACE 1 -16.105 -1.308 -2.159 2 H2 ACE 1 1HA ACE 1 -17.652 -1.318 -1.253 3 H3 ACE 1 2HA ACE 1 -17.270 -2.638 -2.391 4 H ASN 1 H ASN 1 -15.153 -2.801 1.193 5 HA ASN 1 HA ASN 1 -16.378 -0.182 0.369 6 HB2 ASN 1 1HB ASN 1 -16.221 -0.877 2.771 7 HB3 ASN 1 2HB ASN 1 -14.475 -0.873 2.687 8 HD21 ASN 1 1HD2 ASN 1 -17.345 1.208 2.535 9 HD22 ASN 1 2HD2 ASN 1 -16.454 2.738 3.019 10 H GLU 2 H GLU 2 -15.447 0.947 -1.188 11 HA GLU 2 HA GLU 2 -13.006 0.678 -2.426 12 HB2 GLU 2 1HB GLU 2 -15.122 2.140 -3.043 13 HB3 GLU 2 2HB GLU 2 -14.341 3.451 -2.197 14 HG2 GLU 2 1HG GLU 2 -13.117 1.917 -4.596 15 HG3 GLU 2 2HG GLU 2 -14.109 3.351 -4.754 16 HE2 GLU 2 HE2 GLU 2 -11.705 5.599 -3.524 17 H VAL 3 H VAL 3 -13.397 2.787 0.410 18 HA VAL 3 HA VAL 3 -10.709 4.004 0.241 19 HB VAL 3 HB VAL 3 -12.620 3.857 2.655 20 HG11 VAL 3 1HG1 VAL 3 -11.359 5.828 3.543 21 HG12 VAL 3 2HG1 VAL 3 -10.302 4.417 3.373 22 HG13 VAL 3 3HG1 VAL 3 -10.217 5.729 2.170 23 HG21 VAL 3 3HG2 VAL 3 -13.292 6.210 2.091 24 HG22 VAL 3 1HG2 VAL 3 -12.330 6.134 0.587 25 HG23 VAL 3 2HG2 VAL 3 -13.753 5.086 0.807 26 H SER 4 H SER 4 -12.055 1.593 2.463 27 HA SER 4 HA SER 4 -9.699 0.645 3.712 28 HB2 SER 4 2HB SER 4 -12.077 -1.141 2.935 29 HB3 SER 4 1HB SER 4 -10.834 -1.544 4.122 30 HG SER 4 HG SER 4 -12.544 0.717 4.205 31 H GLU 5 H GLU 5 -11.025 -0.997 0.815 32 HA GLU 5 HA GLU 5 -8.865 -2.718 0.273 33 HB2 GLU 5 1HB GLU 5 -9.654 -3.098 -1.972 34 HB3 GLU 5 2HB GLU 5 -10.936 -3.105 -0.793 35 HG2 GLU 5 2HG GLU 5 -11.415 -0.637 -1.602 36 HG3 GLU 5 1HG GLU 5 -10.312 -0.970 -2.936 37 HE2 GLU 5 HE2 GLU 5 -12.477 -3.029 -4.666 38 H ARG 6 H ARG 6 -9.159 0.514 -1.183 39 HA ARG 6 HA ARG 6 -6.633 0.305 -2.687 40 HB2 ARG 6 2HB ARG 6 -8.693 1.839 -3.241 41 HB3 ARG 6 1HB ARG 6 -8.185 2.902 -1.931 42 HG2 ARG 6 1HG ARG 6 -5.992 3.321 -3.131 43 HG3 ARG 6 2HG ARG 6 -6.516 2.268 -4.461 44 HD2 ARG 6 2HD ARG 6 -8.493 3.783 -4.897 45 HD3 ARG 6 1HD ARG 6 -7.999 4.836 -3.560 46 HH11 ARG 6 2HH1 ARG 6 -8.988 6.018 -5.379 47 HH12 ARG 6 1HH1 ARG 6 -8.449 7.282 -6.595 48 HH21 ARG 6 2HH2 ARG 6 -5.223 6.085 -6.747 49 HH22 ARG 6 1HH2 ARG 6 -6.460 7.316 -7.316 50 H VAL 7 H VAL 7 -7.243 2.115 0.431 51 HA VAL 7 HA VAL 7 -4.630 3.008 0.861 52 HB VAL 7 HB VAL 7 -6.670 2.080 2.945 53 HG11 VAL 7 3HG2 VAL 7 -4.132 3.763 3.454 54 HG12 VAL 7 1HG2 VAL 7 -4.447 2.129 4.083 55 HG13 VAL 7 2HG2 VAL 7 -5.451 3.483 4.625 56 HG21 VAL 7 1HG1 VAL 7 -7.381 4.056 1.481 57 HG22 VAL 7 2HG1 VAL 7 -5.932 4.938 1.991 58 HG23 VAL 7 3HG1 VAL 7 -7.187 4.508 3.181 59 H HIS 8 H HIS 8 -5.840 -0.271 1.906 60 HA HIS 8 HA HIS 8 -3.572 -1.426 2.953 61 HB2 HIS 8 1HB HIS 8 -6.062 -2.337 2.475 62 HB3 HIS 8 2HB HIS 8 -5.352 -3.055 1.053 63 HD2 HIS 8 HD2 HIS 8 -2.743 -4.294 1.808 64 HE1 HIS 8 HE1 HIS 8 -4.500 -5.999 5.184 65 HE2 HIS 8 HE2 HIS 8 -2.450 -6.223 3.641 66 H VAL 9 H VAL 9 -4.449 -1.503 -0.550 67 HA VAL 9 HA VAL 9 -2.015 -2.938 -1.366 68 HB VAL 9 HB VAL 9 -2.691 -2.755 -3.599 69 HG11 VAL 9 3HG2 VAL 9 -4.891 -3.834 -3.652 70 HG12 VAL 9 1HG2 VAL 9 -5.264 -3.238 -2.022 71 HG13 VAL 9 2HG2 VAL 9 -3.955 -4.419 -2.257 72 HG21 VAL 9 1HG1 VAL 9 -4.870 -0.740 -2.934 73 HG22 VAL 9 2HG1 VAL 9 -4.663 -1.531 -4.512 74 HG23 VAL 9 3HG1 VAL 9 -3.424 -0.415 -3.914 75 H TYR 10 H TYR 10 -2.720 0.510 -1.076 76 HA TYR 10 HA TYR 10 -0.361 1.448 -2.623 77 HB2 TYR 10 2HB TYR 10 -2.531 2.844 -2.112 78 HB3 TYR 10 1HB TYR 10 -1.967 2.989 -0.456 79 HD1 TYR 10 HD1 TYR 10 -1.046 3.812 -4.028 80 HD2 TYR 10 HD2 TYR 10 -0.338 4.699 0.124 81 HE1 TYR 10 HE1 TYR 10 0.255 5.798 -4.664 82 HE2 TYR 10 HE2 TYR 10 0.945 6.687 -0.526 83 HH TYR 10 HH TYR 10 1.730 7.913 -2.198 84 H HIS 11 H HIS 11 -0.903 0.802 0.871 85 HA HIS 11 HA HIS 11 1.751 1.792 1.739 86 HB2 HIS 11 2HB HIS 11 -0.477 0.165 3.101 87 HB3 HIS 11 1HB HIS 11 1.080 0.259 3.861 88 HD2 HIS 11 HD2 HIS 11 -1.504 2.911 2.397 89 HE1 HIS 11 HE1 HIS 11 0.108 4.470 5.896 90 HE2 HIS 11 HE2 HIS 11 -1.624 4.965 4.060 91 H ILE 12 H ILE 12 0.644 -1.435 0.690 92 HA ILE 12 HA ILE 12 3.060 -2.889 1.556 93 HB ILE 12 HB ILE 12 0.994 -3.598 -0.604 94 HG12 ILE 12 2HG1 ILE 12 1.390 -4.816 2.210 95 HG13 ILE 12 1HG1 ILE 12 0.231 -3.531 1.867 96 HG21 ILE 12 1HG2 ILE 12 3.225 -5.433 0.501 97 HG22 ILE 12 2HG2 ILE 12 1.917 -5.933 -0.600 98 HG23 ILE 12 3HG2 ILE 12 3.132 -4.790 -1.157 99 HD11 ILE 12 3HD1 ILE 12 -1.011 -5.017 0.253 100 HD12 ILE 12 1HD1 ILE 12 0.104 -6.357 0.637 101 HD13 ILE 12 2HD1 ILE 12 -0.934 -5.688 1.902 102 H LEU 13 H LEU 13 2.193 -1.426 -1.639 103 HA LEU 13 HA LEU 13 4.843 -1.937 -2.837 104 HB2 LEU 13 2HB LEU 13 2.484 -0.149 -3.696 105 HB3 LEU 13 1HB LEU 13 4.018 -0.057 -4.528 106 HG LEU 13 HG LEU 13 3.929 -2.529 -5.044 107 HD11 LEU 13 3HD2 LEU 13 1.000 -2.360 -4.059 108 HD12 LEU 13 1HD2 LEU 13 1.687 -3.692 -5.020 109 HD13 LEU 13 2HD2 LEU 13 2.282 -3.398 -3.385 110 HD21 LEU 13 1HD1 LEU 13 2.338 -2.235 -6.948 111 HD22 LEU 13 2HD1 LEU 13 1.632 -0.797 -6.169 112 HD23 LEU 13 3HD1 LEU 13 3.325 -0.780 -6.722 113 H LYS 14 H LYS 14 3.492 1.108 -1.303 114 HA LYS 14 HA LYS 14 5.744 2.735 -1.667 115 HB2 LYS 14 2HB LYS 14 3.494 3.397 -0.819 116 HB3 LYS 14 1HB LYS 14 3.899 2.774 0.776 117 HG2 LYS 14 2HG LYS 14 5.774 4.473 0.944 118 HG3 LYS 14 1HG LYS 14 5.432 5.021 -0.700 119 HD2 LYS 14 2HD LYS 14 3.097 5.691 0.015 120 HD3 LYS 14 1HD LYS 14 3.451 5.169 1.665 121 HE2 LYS 14 1HE LYS 14 5.311 6.895 1.812 122 HE3 LYS 14 2HE LYS 14 4.976 7.404 0.150 123 HZ1 LYS 14 2HZ LYS 14 3.897 8.812 1.774 124 HZ3 LYS 14 1HZ LYS 14 3.078 7.556 2.426 125 H HIS 15 H HIS 15 5.296 0.484 1.040 126 HA HIS 15 HA HIS 15 7.763 1.233 2.522 127 HB2 HIS 15 1HB HIS 15 5.738 0.311 3.661 128 HB3 HIS 15 2HB HIS 15 5.947 -1.225 2.834 129 HD2 HIS 15 HD2 HIS 15 7.911 -2.863 3.716 130 HE1 HIS 15 HE1 HIS 15 9.006 -0.659 7.076 131 HE2 HIS 15 HE2 HIS 15 9.325 -2.961 5.971 132 H ILE 16 H ILE 16 7.022 -1.388 0.248 133 HA ILE 16 HA ILE 16 9.694 -2.684 0.544 134 HB ILE 16 HB ILE 16 7.579 -3.244 -1.607 135 HG12 ILE 16 2HG1 ILE 16 8.243 -4.944 0.898 136 HG13 ILE 16 1HG1 ILE 16 6.947 -3.753 0.923 137 HG21 ILE 16 1HG2 ILE 16 10.091 -4.882 -0.852 138 HG22 ILE 16 2HG2 ILE 16 9.834 -3.998 -2.374 139 HG23 ILE 16 3HG2 ILE 16 8.827 -5.394 -1.998 140 HD11 ILE 16 3HD1 ILE 16 7.002 -6.233 -0.902 141 HD12 ILE 16 1HD1 ILE 16 5.950 -5.926 0.495 142 HD13 ILE 16 2HD1 ILE 16 5.768 -4.948 -0.980 143 H LYS 17 H LYS 17 8.258 -0.708 -2.154 144 HA LYS 17 HA LYS 17 10.732 -0.652 -3.700 145 HB2 LYS 17 1HB LYS 17 8.473 -0.330 -4.695 146 HB3 LYS 17 2HB LYS 17 8.253 1.176 -3.832 147 HG2 LYS 17 1HG LYS 17 8.731 1.551 -6.204 148 HG3 LYS 17 2HG LYS 17 9.923 2.334 -5.201 149 HD2 LYS 17 1HD LYS 17 11.069 1.370 -7.106 150 HD3 LYS 17 2HD LYS 17 11.577 0.499 -5.680 151 HE2 LYS 17 1HE LYS 17 11.289 -1.126 -7.442 152 HE3 LYS 17 2HE LYS 17 9.994 -1.418 -6.287 153 HZ1 LYS 17 2HZ LYS 17 9.753 0.062 -8.854 154 HZ3 LYS 17 1HZ LYS 17 9.228 -1.460 -8.569 155 H ASP 18 H ASP 18 9.304 2.004 -1.679 156 HA ASP 18 HA ASP 18 11.689 3.730 -1.960 157 HB2 ASP 18 2HB ASP 18 9.474 3.987 0.159 158 HB3 ASP 18 1HB ASP 18 10.716 5.169 -0.169 159 HD2 ASP 18 HD2 ASP 18 9.343 6.409 -3.098 160 H GLY 19 H GLY 19 10.600 1.640 0.771 161 HA2 GLY 19 2HA GLY 19 12.913 2.234 2.512 162 HA3 GLY 19 1HA GLY 19 11.767 0.936 2.739 163 H LYS 20 H LYS 20 12.024 -0.877 1.131 164 HA LYS 20 HA LYS 20 13.340 -2.642 -0.020 165 HB2 LYS 20 2HB LYS 20 14.793 -0.682 -1.005 166 HB3 LYS 20 1HB LYS 20 15.942 -1.064 0.278 167 HG2 LYS 20 1HG LYS 20 16.078 -3.453 -0.558 168 HG3 LYS 20 2HG LYS 20 14.918 -3.069 -1.833 169 HD2 LYS 20 1HD LYS 20 16.513 -1.328 -2.757 170 HD3 LYS 20 2HD LYS 20 17.672 -1.713 -1.479 171 HE2 LYS 20 1HE LYS 20 17.831 -4.103 -2.340 172 HE3 LYS 20 2HE LYS 20 16.671 -3.718 -3.620 173 HZ1 LYS 20 2HZ LYS 20 18.225 -2.030 -4.428 174 HZ3 LYS 20 1HZ LYS 20 19.297 -2.385 -3.246 175 HN1 NH2 21 2HN NH2 21 15.345 -2.961 3.580 176 HN2 NH2 21 1HN NH2 21 15.106 -1.297 2.836 Start of MODEL 2 1 H1 ACE 1 3HA ACE 1 -18.683 -2.766 -2.035 2 H2 ACE 1 1HA ACE 1 -19.182 -2.512 -0.346 3 H3 ACE 1 2HA ACE 1 -19.145 -1.136 -1.489 4 H ASN 1 H ASN 1 -17.898 -0.802 0.721 5 HA ASN 1 HA ASN 1 -15.755 0.448 1.253 6 HB2 ASN 1 2HB ASN 1 -14.497 -1.191 2.597 7 HB3 ASN 1 1HB ASN 1 -16.211 -1.409 2.774 8 HD21 ASN 1 2HD2 ASN 1 -13.411 -2.728 1.059 9 HD22 ASN 1 1HD2 ASN 1 -14.262 -4.229 0.506 10 H GLU 2 H GLU 2 -15.548 0.287 -1.518 11 HA GLU 2 HA GLU 2 -13.087 -0.419 -2.510 12 HB2 GLU 2 2HB GLU 2 -15.162 0.858 -3.641 13 HB3 GLU 2 1HB GLU 2 -14.182 2.286 -3.440 14 HG2 GLU 2 2HG GLU 2 -13.430 -0.295 -4.984 15 HG3 GLU 2 1HG GLU 2 -14.047 1.174 -5.706 16 HE2 GLU 2 HE2 GLU 2 -12.830 3.062 -5.310 17 H VAL 3 H VAL 3 -13.490 2.530 -0.576 18 HA VAL 3 HA VAL 3 -10.799 3.628 -1.091 19 HB VAL 3 HB VAL 3 -12.731 4.244 1.230 20 HG11 VAL 3 3HG2 VAL 3 -10.326 5.879 0.201 21 HG12 VAL 3 1HG2 VAL 3 -11.483 6.401 1.462 22 HG13 VAL 3 2HG2 VAL 3 -10.421 5.014 1.756 23 HG21 VAL 3 1HG1 VAL 3 -13.842 4.818 -0.928 24 HG22 VAL 3 2HG1 VAL 3 -13.409 6.290 -0.048 25 HG23 VAL 3 3HG1 VAL 3 -12.423 5.764 -1.443 26 H SER 4 H SER 4 -12.169 2.024 1.757 27 HA SER 4 HA SER 4 -9.838 1.533 3.279 28 HB2 SER 4 2HB SER 4 -12.197 -0.425 3.046 29 HB3 SER 4 1HB SER 4 -10.971 -0.448 4.316 30 HG SER 4 HG SER 4 -12.815 0.698 4.909 31 H GLU 5 H GLU 5 -11.078 -0.953 0.993 32 HA GLU 5 HA GLU 5 -8.882 -2.709 1.052 33 HB2 GLU 5 2HB GLU 5 -9.578 -3.734 -1.025 34 HB3 GLU 5 1HB GLU 5 -10.905 -3.442 0.065 35 HG2 GLU 5 2HG GLU 5 -11.491 -1.373 -1.366 36 HG3 GLU 5 1HG GLU 5 -10.236 -1.861 -2.509 37 HE2 GLU 5 HE2 GLU 5 -13.812 -3.684 -2.393 38 H ARG 6 H ARG 6 -9.134 -0.039 -1.281 39 HA ARG 6 HA ARG 6 -6.548 -0.665 -2.578 40 HB2 ARG 6 2HB ARG 6 -8.584 0.568 -3.672 41 HB3 ARG 6 1HB ARG 6 -8.168 1.996 -2.730 42 HG2 ARG 6 1HG ARG 6 -5.939 2.128 -3.867 43 HG3 ARG 6 2HG ARG 6 -6.300 0.696 -4.837 44 HD2 ARG 6 2HD ARG 6 -8.011 3.277 -4.891 45 HD3 ARG 6 1HD ARG 6 -6.636 2.990 -5.958 46 HH11 ARG 6 2HH2 ARG 6 -8.556 4.201 -6.893 47 HH12 ARG 6 1HH2 ARG 6 -9.717 3.913 -8.284 48 HH21 ARG 6 2HH1 ARG 6 -9.669 0.490 -7.912 49 HH22 ARG 6 1HH1 ARG 6 -10.304 1.953 -8.820 50 H VAL 7 H VAL 7 -7.307 2.018 -0.211 51 HA VAL 7 HA VAL 7 -4.720 3.047 0.026 52 HB VAL 7 HB VAL 7 -6.843 2.776 2.217 53 HG11 VAL 7 1HG1 VAL 7 -4.668 3.229 3.361 54 HG12 VAL 7 2HG1 VAL 7 -5.708 4.662 3.412 55 HG13 VAL 7 3HG1 VAL 7 -4.344 4.590 2.261 56 HG21 VAL 7 3HG2 VAL 7 -6.096 5.209 0.442 57 HG22 VAL 7 1HG2 VAL 7 -7.398 5.138 1.658 58 HG23 VAL 7 2HG2 VAL 7 -7.512 4.176 0.179 59 H HIS 8 H HIS 8 -5.956 0.239 2.001 60 HA HIS 8 HA HIS 8 -3.730 -0.490 3.445 61 HB2 HIS 8 2HB HIS 8 -6.201 -1.527 3.187 62 HB3 HIS 8 1HB HIS 8 -5.448 -2.643 2.080 63 HD2 HIS 8 HD2 HIS 8 -2.908 -3.630 3.259 64 HE1 HIS 8 HE1 HIS 8 -4.777 -4.163 6.949 65 HE2 HIS 8 HE2 HIS 8 -2.706 -4.900 5.607 66 H VAL 9 H VAL 9 -4.467 -1.658 0.113 67 HA VAL 9 HA VAL 9 -2.008 -3.257 -0.124 68 HB VAL 9 HB VAL 9 -2.604 -3.810 -2.311 69 HG11 VAL 9 3HG2 VAL 9 -4.793 -4.883 -2.085 70 HG12 VAL 9 1HG2 VAL 9 -3.918 -4.957 -0.538 71 HG13 VAL 9 2HG2 VAL 9 -5.241 -3.787 -0.761 72 HG21 VAL 9 1HG1 VAL 9 -4.487 -2.983 -3.670 73 HG22 VAL 9 2HG1 VAL 9 -4.865 -1.758 -2.436 74 HG23 VAL 9 3HG1 VAL 9 -3.345 -1.669 -3.359 75 H TYR 10 H TYR 10 -2.730 0.099 -1.001 76 HA TYR 10 HA TYR 10 -0.303 0.491 -2.666 77 HB2 TYR 10 2HB TYR 10 -2.507 1.934 -2.746 78 HB3 TYR 10 1HB TYR 10 -1.988 2.670 -1.241 79 HD1 TYR 10 HD1 TYR 10 -1.181 2.290 -4.880 80 HD2 TYR 10 HD2 TYR 10 -0.130 4.331 -1.239 81 HE1 TYR 10 HE1 TYR 10 0.178 3.888 -6.158 82 HE2 TYR 10 HE2 TYR 10 1.231 5.917 -2.529 83 HH TYR 10 HH TYR 10 1.951 6.525 -4.539 84 H HIS 11 H HIS 11 -1.018 1.057 0.818 85 HA HIS 11 HA HIS 11 1.568 2.362 1.424 86 HB2 HIS 11 1HB HIS 11 -0.679 1.169 3.157 87 HB3 HIS 11 2HB HIS 11 0.841 1.556 3.899 88 HD2 HIS 11 HD2 HIS 11 -1.595 3.581 1.469 89 HE1 HIS 11 HE1 HIS 11 -0.415 6.115 4.544 90 HE2 HIS 11 HE2 HIS 11 -1.896 6.020 2.444 91 H ILE 12 H ILE 12 0.543 -1.063 1.542 92 HA ILE 12 HA ILE 12 3.011 -2.069 2.810 93 HB ILE 12 HB ILE 12 0.964 -3.540 1.052 94 HG12 ILE 12 1HG1 ILE 12 1.355 -3.639 4.119 95 HG13 ILE 12 2HG1 ILE 12 0.149 -2.630 3.318 96 HG21 ILE 12 1HG2 ILE 12 3.141 -4.788 0.961 97 HG22 ILE 12 2HG2 ILE 12 1.946 -5.697 1.878 98 HG23 ILE 12 3HG2 ILE 12 3.227 -4.806 2.740 99 HD11 ILE 12 3HD1 ILE 12 -0.936 -4.652 4.144 100 HD12 ILE 12 1HD1 ILE 12 0.161 -5.709 3.244 101 HD13 ILE 12 2HD1 ILE 12 -0.990 -4.666 2.363 102 H LEU 13 H LEU 13 2.049 -1.760 -0.654 103 HA LEU 13 HA LEU 13 4.601 -2.647 -1.776 104 HB2 LEU 13 2HB LEU 13 2.397 -0.829 -2.952 105 HB3 LEU 13 1HB LEU 13 3.744 -1.369 -3.921 106 HG LEU 13 HG LEU 13 1.762 -3.310 -2.573 107 HD11 LEU 13 1HD1 LEU 13 0.575 -1.867 -4.225 108 HD12 LEU 13 2HD1 LEU 13 0.691 -3.537 -4.811 109 HD13 LEU 13 3HD1 LEU 13 1.765 -2.283 -5.484 110 HD21 LEU 13 3HD2 LEU 13 3.956 -4.403 -3.109 111 HD22 LEU 13 1HD2 LEU 13 3.863 -3.820 -4.789 112 HD23 LEU 13 2HD2 LEU 13 2.681 -5.007 -4.181 113 H LYS 14 H LYS 14 3.429 0.768 -1.183 114 HA LYS 14 HA LYS 14 5.702 2.152 -2.034 115 HB2 LYS 14 1HB LYS 14 3.409 3.004 -1.181 116 HB3 LYS 14 2HB LYS 14 4.097 3.051 0.419 117 HG2 LYS 14 1HG LYS 14 5.027 4.589 -2.095 118 HG3 LYS 14 2HG LYS 14 4.027 5.235 -0.817 119 HD2 LYS 14 2HD LYS 14 7.002 4.500 -0.592 120 HD3 LYS 14 1HD LYS 14 6.315 6.103 -0.709 121 HE2 LYS 14 2HE LYS 14 5.174 5.835 1.530 122 HE3 LYS 14 1HE LYS 14 5.823 4.195 1.679 123 HZ1 LYS 14 2HZ LYS 14 7.432 6.677 1.478 124 HZ3 LYS 14 1HZ LYS 14 7.166 5.811 2.839 125 H HIS 15 H HIS 15 5.275 0.779 1.206 126 HA HIS 15 HA HIS 15 7.766 1.821 2.422 127 HB2 HIS 15 2HB HIS 15 5.774 1.184 3.782 128 HB3 HIS 15 1HB HIS 15 5.952 -0.497 3.310 129 HD2 HIS 15 HD2 HIS 15 8.018 -1.903 4.433 130 HE1 HIS 15 HE1 HIS 15 9.005 0.912 7.339 131 HE2 HIS 15 HE2 HIS 15 9.408 -1.541 6.673 132 H ILE 16 H ILE 16 7.017 -1.259 0.835 133 HA ILE 16 HA ILE 16 9.643 -2.513 1.386 134 HB ILE 16 HB ILE 16 7.598 -3.353 -0.739 135 HG12 ILE 16 2HG1 ILE 16 8.119 -4.673 2.014 136 HG13 ILE 16 1HG1 ILE 16 6.881 -3.438 1.827 137 HG21 ILE 16 1HG2 ILE 16 9.861 -4.282 -1.275 138 HG22 ILE 16 2HG2 ILE 16 8.789 -5.573 -0.732 139 HG23 ILE 16 3HG2 ILE 16 10.021 -4.921 0.376 140 HD11 ILE 16 3HD1 ILE 16 5.799 -5.614 1.688 141 HD12 ILE 16 1HD1 ILE 16 6.855 -6.148 0.364 142 HD13 ILE 16 2HD1 ILE 16 5.679 -4.833 0.094 143 H LYS 17 H LYS 17 8.380 -0.947 -1.647 144 HA LYS 17 HA LYS 17 10.948 -1.128 -3.050 145 HB2 LYS 17 1HB LYS 17 10.004 0.189 -4.817 146 HB3 LYS 17 2HB LYS 17 8.854 -0.987 -4.264 147 HG2 LYS 17 2HG LYS 17 7.385 0.744 -4.465 148 HG3 LYS 17 1HG LYS 17 7.853 1.059 -2.807 149 HD2 LYS 17 2HD LYS 17 9.625 2.740 -3.764 150 HD3 LYS 17 1HD LYS 17 8.902 2.467 -5.346 151 HE2 LYS 17 1HE LYS 17 6.656 3.283 -4.446 152 HE3 LYS 17 2HE LYS 17 7.393 3.532 -2.856 153 HZ1 LYS 17 2HZ LYS 17 8.889 5.139 -3.828 154 HZ3 LYS 17 1HZ LYS 17 7.331 5.564 -4.085 155 H ASP 18 H ASP 18 9.656 1.503 -1.026 156 HA ASP 18 HA ASP 18 11.811 3.416 -1.688 157 HB2 ASP 18 1HB ASP 18 9.492 4.057 -0.916 158 HB3 ASP 18 2HB ASP 18 9.848 3.448 0.690 159 HD2 ASP 18 HD2 ASP 18 11.125 4.541 1.932 160 H GLY 19 H GLY 19 11.275 1.348 1.235 161 HA2 GLY 19 1HA GLY 19 13.820 2.062 2.555 162 HA3 GLY 19 2HA GLY 19 12.779 0.722 2.989 163 H LYS 20 H LYS 20 12.842 -1.168 1.341 164 HA LYS 20 HA LYS 20 15.693 -2.030 1.045 165 HB2 LYS 20 2HB LYS 20 13.031 -3.491 0.477 166 HB3 LYS 20 1HB LYS 20 14.591 -4.230 0.116 167 HG2 LYS 20 1HG LYS 20 15.280 -4.011 2.533 168 HG3 LYS 20 2HG LYS 20 13.719 -3.287 2.922 169 HD2 LYS 20 1HD LYS 20 12.542 -5.372 2.119 170 HD3 LYS 20 2HD LYS 20 14.082 -6.125 1.738 171 HE2 LYS 20 2HE LYS 20 13.226 -5.213 4.576 172 HE3 LYS 20 1HE LYS 20 13.026 -6.846 3.946 173 HZ1 LYS 20 2HZ LYS 20 15.407 -7.039 3.708 174 HZ3 LYS 20 1HZ LYS 20 15.000 -6.696 5.254 175 HN1 NH2 21 2HN NH2 21 14.219 -1.616 -2.829 176 HN2 NH2 21 1HN NH2 21 13.047 -2.078 -1.495 Start of MODEL 3 1 H1 ACE 1 3HA ACE 1 -19.284 -2.447 0.470 2 H2 ACE 1 1HA ACE 1 -18.497 -1.234 -0.578 3 H3 ACE 1 2HA ACE 1 -18.544 -0.996 1.198 4 H ASN 1 H ASN 1 -15.124 -2.506 0.670 5 HA ASN 1 HA ASN 1 -16.580 0.070 -0.020 6 HB2 ASN 1 2HB ASN 1 -16.596 -0.097 2.491 7 HB3 ASN 1 1HB ASN 1 -14.855 -0.222 2.525 8 HD21 ASN 1 1HD2 ASN 1 -13.830 1.728 2.831 9 HD22 ASN 1 2HD2 ASN 1 -14.588 3.370 2.526 10 H GLU 2 H GLU 2 -15.540 0.714 -1.714 11 HA GLU 2 HA GLU 2 -13.075 0.015 -2.728 12 HB2 GLU 2 2HB GLU 2 -15.094 1.371 -3.782 13 HB3 GLU 2 1HB GLU 2 -14.246 2.809 -3.290 14 HG2 GLU 2 1HG GLU 2 -13.111 0.604 -5.150 15 HG3 GLU 2 2HG GLU 2 -13.972 2.021 -5.712 16 HE2 GLU 2 HE2 GLU 2 -11.387 4.307 -5.016 17 H VAL 3 H VAL 3 -13.454 2.745 -0.486 18 HA VAL 3 HA VAL 3 -10.751 3.857 -0.879 19 HB VAL 3 HB VAL 3 -12.670 4.290 1.488 20 HG11 VAL 3 1HG1 VAL 3 -11.405 6.410 1.881 21 HG12 VAL 3 2HG1 VAL 3 -10.269 5.989 0.565 22 HG13 VAL 3 3HG1 VAL 3 -10.348 4.997 2.043 23 HG21 VAL 3 3HG2 VAL 3 -13.349 6.439 0.394 24 HG22 VAL 3 1HG2 VAL 3 -13.810 5.047 -0.594 25 HG23 VAL 3 2HG2 VAL 3 -12.391 6.020 -1.055 26 H SER 4 H SER 4 -12.154 2.014 1.806 27 HA SER 4 HA SER 4 -9.795 1.397 3.251 28 HB2 SER 4 1HB SER 4 -10.894 -0.489 4.310 29 HB3 SER 4 2HB SER 4 -11.997 0.871 4.141 30 HG SER 4 HG SER 4 -12.850 -0.164 2.278 31 H GLU 5 H GLU 5 -11.089 -0.879 0.802 32 HA GLU 5 HA GLU 5 -8.929 -2.677 0.698 33 HB2 GLU 5 2HB GLU 5 -9.673 -3.507 -1.456 34 HB3 GLU 5 1HB GLU 5 -10.967 -3.295 -0.308 35 HG2 GLU 5 1HG GLU 5 -11.514 -1.073 -1.558 36 HG3 GLU 5 2HG GLU 5 -10.341 -1.553 -2.787 37 HE2 GLU 5 HE2 GLU 5 -10.694 -3.347 -3.905 38 H ARG 6 H ARG 6 -9.163 0.164 -1.432 39 HA ARG 6 HA ARG 6 -6.599 -0.374 -2.786 40 HB2 ARG 6 1HB ARG 6 -8.633 1.010 -3.711 41 HB3 ARG 6 2HB ARG 6 -8.143 2.330 -2.653 42 HG2 ARG 6 1HG ARG 6 -5.919 2.465 -3.860 43 HG3 ARG 6 2HG ARG 6 -6.426 1.153 -4.943 44 HD2 ARG 6 2HD ARG 6 -8.379 2.550 -5.741 45 HD3 ARG 6 1HD ARG 6 -7.896 3.865 -4.656 46 HH11 ARG 6 1HH1 ARG 6 -8.836 4.625 -6.714 47 HH12 ARG 6 2HH1 ARG 6 -8.258 5.587 -8.167 48 HH21 ARG 6 1HH2 ARG 6 -5.044 4.363 -7.979 49 HH22 ARG 6 2HH2 ARG 6 -6.254 5.446 -8.832 50 H VAL 7 H VAL 7 -7.287 2.055 -0.147 51 HA VAL 7 HA VAL 7 -4.685 3.032 0.165 52 HB VAL 7 HB VAL 7 -6.810 2.555 2.316 53 HG11 VAL 7 1HG1 VAL 7 -4.252 4.260 2.598 54 HG12 VAL 7 2HG1 VAL 7 -4.663 2.804 3.537 55 HG13 VAL 7 3HG1 VAL 7 -5.637 4.269 3.727 56 HG21 VAL 7 3HG2 VAL 7 -7.295 4.984 2.034 57 HG22 VAL 7 1HG2 VAL 7 -7.423 4.199 0.454 58 HG23 VAL 7 2HG2 VAL 7 -5.982 5.155 0.841 59 H HIS 8 H HIS 8 -5.931 0.046 1.846 60 HA HIS 8 HA HIS 8 -3.692 -0.856 3.170 61 HB2 HIS 8 1HB HIS 8 -6.172 -1.854 2.838 62 HB3 HIS 8 2HB HIS 8 -5.431 -2.856 1.619 63 HD2 HIS 8 HD2 HIS 8 -2.818 -3.869 2.706 64 HE1 HIS 8 HE1 HIS 8 -4.702 -4.874 6.288 65 HE2 HIS 8 HE2 HIS 8 -2.587 -5.375 4.906 66 H VAL 9 H VAL 9 -4.484 -1.682 -0.255 67 HA VAL 9 HA VAL 9 -2.039 -3.256 -0.681 68 HB VAL 9 HB VAL 9 -2.661 -3.567 -2.916 69 HG11 VAL 9 3HG2 VAL 9 -3.967 -4.894 -1.272 70 HG12 VAL 9 1HG2 VAL 9 -5.274 -3.690 -1.335 71 HG13 VAL 9 2HG2 VAL 9 -4.866 -4.629 -2.785 72 HG21 VAL 9 1HG1 VAL 9 -4.838 -1.450 -2.762 73 HG22 VAL 9 2HG1 VAL 9 -3.370 -1.356 -3.758 74 HG23 VAL 9 3HG1 VAL 9 -4.606 -2.572 -4.121 75 H TYR 10 H TYR 10 -2.731 0.178 -1.177 76 HA TYR 10 HA TYR 10 -0.323 0.739 -2.830 77 HB2 TYR 10 1HB TYR 10 -2.513 2.202 -2.698 78 HB3 TYR 10 2HB TYR 10 -1.967 2.742 -1.119 79 HD1 TYR 10 HD1 TYR 10 -1.100 2.731 -4.782 80 HD2 TYR 10 HD2 TYR 10 -0.239 4.482 -0.945 81 HE1 TYR 10 HE1 TYR 10 0.205 4.503 -5.874 82 HE2 TYR 10 HE2 TYR 10 1.049 6.255 -2.052 83 HH TYR 10 HH TYR 10 1.786 7.076 -3.977 84 H HIS 11 H HIS 11 -0.993 0.960 0.706 85 HA HIS 11 HA HIS 11 1.651 2.068 1.408 86 HB2 HIS 11 2HB HIS 11 -0.641 0.838 3.036 87 HB3 HIS 11 1HB HIS 11 0.907 1.054 3.798 88 HD2 HIS 11 HD2 HIS 11 -1.589 3.360 1.737 89 HE1 HIS 11 HE1 HIS 11 0.175 5.697 4.688 90 HE2 HIS 11 HE2 HIS 11 -1.582 5.780 2.811 91 H ILE 12 H ILE 12 0.575 -1.296 0.982 92 HA ILE 12 HA ILE 12 2.927 -2.547 2.261 93 HB ILE 12 HB ILE 12 0.981 -3.695 0.175 94 HG12 ILE 12 1HG1 ILE 12 1.179 -4.293 3.201 95 HG13 ILE 12 2HG1 ILE 12 0.054 -3.119 2.518 96 HG21 ILE 12 1HG2 ILE 12 3.123 -5.240 1.787 97 HG22 ILE 12 2HG2 ILE 12 1.890 -5.969 0.727 98 HG23 ILE 12 3HG2 ILE 12 3.149 -4.958 0.029 99 HD11 ILE 12 3HD1 ILE 12 -1.094 -4.907 1.176 100 HD12 ILE 12 1HD1 ILE 12 -0.010 -6.136 1.885 101 HD13 ILE 12 2HD1 ILE 12 -1.119 -5.236 2.927 102 H LEU 13 H LEU 13 2.222 -1.763 -1.209 103 HA LEU 13 HA LEU 13 4.923 -2.495 -2.153 104 HB2 LEU 13 1HB LEU 13 2.611 -0.934 -3.465 105 HB3 LEU 13 2HB LEU 13 4.178 -0.995 -4.225 106 HG LEU 13 HG LEU 13 4.122 -3.525 -4.227 107 HD11 LEU 13 3HD2 LEU 13 1.887 -4.680 -4.094 108 HD12 LEU 13 1HD2 LEU 13 2.367 -4.038 -2.520 109 HD13 LEU 13 2HD2 LEU 13 1.137 -3.184 -3.487 110 HD21 LEU 13 1HD1 LEU 13 3.628 -2.156 -6.256 111 HD22 LEU 13 2HD1 LEU 13 1.905 -2.072 -5.813 112 HD23 LEU 13 3HD1 LEU 13 2.649 -3.634 -6.241 113 H LYS 14 H LYS 14 3.488 0.767 -1.334 114 HA LYS 14 HA LYS 14 5.704 2.384 -1.886 115 HB2 LYS 14 1HB LYS 14 3.434 3.131 -1.286 116 HB3 LYS 14 2HB LYS 14 3.695 2.694 0.399 117 HG2 LYS 14 2HG LYS 14 5.468 4.459 0.604 118 HG3 LYS 14 1HG LYS 14 5.369 4.794 -1.117 119 HD2 LYS 14 1HD LYS 14 4.165 6.537 0.070 120 HD3 LYS 14 2HD LYS 14 3.047 5.617 -0.905 121 HE2 LYS 14 1HE LYS 14 1.956 6.124 1.200 122 HE3 LYS 14 2HE LYS 14 2.217 4.388 1.162 123 HZ1 LYS 14 2HZ LYS 14 2.789 5.363 3.287 124 HZ3 LYS 14 1HZ LYS 14 3.881 6.377 2.615 125 H HIS 15 H HIS 15 5.199 0.627 1.153 126 HA HIS 15 HA HIS 15 7.556 1.687 2.606 127 HB2 HIS 15 1HB HIS 15 5.544 0.804 3.785 128 HB3 HIS 15 2HB HIS 15 5.853 -0.810 3.166 129 HD2 HIS 15 HD2 HIS 15 7.953 -2.191 4.254 130 HE1 HIS 15 HE1 HIS 15 8.622 0.376 7.465 131 HE2 HIS 15 HE2 HIS 15 9.214 -1.969 6.587 132 H ILE 16 H ILE 16 7.054 -1.277 0.722 133 HA ILE 16 HA ILE 16 9.724 -2.426 1.242 134 HB ILE 16 HB ILE 16 7.814 -3.148 -1.046 135 HG12 ILE 16 2HG1 ILE 16 8.287 -4.707 1.587 136 HG13 ILE 16 1HG1 ILE 16 6.989 -3.527 1.457 137 HG21 ILE 16 1HG2 ILE 16 10.144 -3.902 -1.566 138 HG22 ILE 16 2HG2 ILE 16 9.124 -5.294 -1.202 139 HG23 ILE 16 3HG2 ILE 16 10.272 -4.695 0.020 140 HD11 ILE 16 3HD1 ILE 16 6.040 -5.730 1.057 141 HD12 ILE 16 1HD1 ILE 16 5.951 -4.809 -0.462 142 HD13 ILE 16 2HD1 ILE 16 7.186 -6.080 -0.254 143 H LYS 17 H LYS 17 8.491 -0.627 -1.681 144 HA LYS 17 HA LYS 17 11.089 -0.558 -3.004 145 HB2 LYS 17 2HB LYS 17 10.170 0.939 -4.629 146 HB3 LYS 17 1HB LYS 17 9.038 -0.320 -4.254 147 HG2 LYS 17 1HG LYS 17 7.528 1.368 -4.306 148 HG3 LYS 17 2HG LYS 17 7.935 1.528 -2.610 149 HD2 LYS 17 1HD LYS 17 9.607 3.381 -3.244 150 HD3 LYS 17 2HD LYS 17 9.116 3.196 -4.927 151 HE2 LYS 17 1HE LYS 17 6.722 3.807 -4.287 152 HE3 LYS 17 2HE LYS 17 7.228 3.992 -2.602 153 HZ1 LYS 17 2HZ LYS 17 8.727 5.748 -3.278 154 HZ3 LYS 17 1HZ LYS 17 7.191 6.095 -3.714 155 H ASP 18 H ASP 18 9.719 1.813 -0.707 156 HA ASP 18 HA ASP 18 11.908 3.779 -1.103 157 HB2 ASP 18 2HB ASP 18 9.854 3.548 1.180 158 HB3 ASP 18 1HB ASP 18 11.054 4.818 1.084 159 HD2 ASP 18 HD2 ASP 18 9.642 6.345 -1.805 160 H GLY 19 H GLY 19 11.403 1.223 1.388 161 HA2 GLY 19 2HA GLY 19 13.846 1.855 2.935 162 HA3 GLY 19 1HA GLY 19 12.897 0.391 3.068 163 H LYS 20 H LYS 20 13.162 -1.151 1.069 164 HA LYS 20 HA LYS 20 15.876 -1.161 -0.170 165 HB2 LYS 20 1HB LYS 20 15.080 -3.380 1.855 166 HB3 LYS 20 2HB LYS 20 16.266 -3.659 0.579 167 HG2 LYS 20 2HG LYS 20 17.697 -1.774 1.486 168 HG3 LYS 20 1HG LYS 20 16.540 -1.538 2.799 169 HD2 LYS 20 2HD LYS 20 16.917 -3.919 3.569 170 HD3 LYS 20 1HD LYS 20 18.080 -4.158 2.260 171 HE2 LYS 20 2HE LYS 20 19.543 -2.309 3.219 172 HE3 LYS 20 1HE LYS 20 18.378 -2.070 4.531 173 HZ1 LYS 20 2HZ LYS 20 20.162 -3.486 5.223 174 HZ3 LYS 20 1HZ LYS 20 18.766 -4.337 5.242 175 HN1 NH2 21 2HN NH2 21 14.667 -0.988 -2.059 176 HN2 NH2 21 1HN NH2 21 13.245 -2.077 -2.417 Start of MODEL 4 1 H1 ACE 1 3HA ACE 1 -16.800 -3.371 -2.015 2 H2 ACE 1 1HA ACE 1 -17.504 -1.908 -1.272 3 H3 ACE 1 2HA ACE 1 -15.890 -1.837 -2.047 4 H ASN 1 H ASN 1 -15.028 -2.298 1.600 5 HA ASN 1 HA ASN 1 -16.397 -0.168 -0.044 6 HB2 ASN 1 2HB ASN 1 -14.724 0.063 2.530 7 HB3 ASN 1 1HB ASN 1 -15.409 1.431 1.691 8 HD21 ASN 1 1HD2 ASN 1 -17.734 1.675 1.647 9 HD22 ASN 1 2HD2 ASN 1 -18.758 0.829 2.913 10 H GLU 2 H GLU 2 -15.437 0.959 -1.556 11 HA GLU 2 HA GLU 2 -12.981 0.535 -2.724 12 HB2 GLU 2 2HB GLU 2 -15.048 1.908 -3.593 13 HB3 GLU 2 1HB GLU 2 -14.365 3.295 -2.771 14 HG2 GLU 2 2HG GLU 2 -12.281 3.118 -4.230 15 HG3 GLU 2 1HG GLU 2 -12.947 1.688 -5.011 16 HE2 GLU 2 HE2 GLU 2 -14.686 1.880 -6.228 17 H VAL 3 H VAL 3 -13.381 2.921 -0.129 18 HA VAL 3 HA VAL 3 -10.691 4.121 -0.408 19 HB VAL 3 HB VAL 3 -12.640 4.239 1.975 20 HG11 VAL 3 3HG2 VAL 3 -10.218 6.041 1.344 21 HG12 VAL 3 1HG2 VAL 3 -11.388 6.289 2.674 22 HG13 VAL 3 2HG2 VAL 3 -10.335 4.865 2.678 23 HG21 VAL 3 1HG1 VAL 3 -12.295 6.285 -0.314 24 HG22 VAL 3 2HG1 VAL 3 -13.727 5.268 -0.019 25 HG23 VAL 3 3HG1 VAL 3 -13.289 6.518 1.152 26 H SER 4 H SER 4 -12.066 1.978 2.064 27 HA SER 4 HA SER 4 -9.697 1.189 3.396 28 HB2 SER 4 2HB SER 4 -10.796 -0.805 4.243 29 HB3 SER 4 1HB SER 4 -11.890 0.571 4.249 30 HG SER 4 HG SER 4 -12.778 -0.234 2.291 31 H GLU 5 H GLU 5 -11.018 -0.776 0.698 32 HA GLU 5 HA GLU 5 -8.875 -2.564 0.382 33 HB2 GLU 5 1HB GLU 5 -9.603 -3.135 -1.850 34 HB3 GLU 5 2HB GLU 5 -10.916 -3.027 -0.710 35 HG2 GLU 5 2HG GLU 5 -11.393 -0.661 -1.725 36 HG3 GLU 5 1HG GLU 5 -10.207 -1.047 -2.973 37 HE2 GLU 5 HE2 GLU 5 -13.106 -2.008 -1.472 38 H ARG 6 H ARG 6 -9.044 0.557 -1.323 39 HA ARG 6 HA ARG 6 -6.460 0.170 -2.715 40 HB2 ARG 6 1HB ARG 6 -8.448 1.720 -3.468 41 HB3 ARG 6 2HB ARG 6 -7.958 2.854 -2.212 42 HG2 ARG 6 1HG ARG 6 -5.679 3.071 -3.345 43 HG3 ARG 6 2HG ARG 6 -6.231 1.980 -4.632 44 HD2 ARG 6 1HD ARG 6 -8.098 3.601 -5.205 45 HD3 ARG 6 2HD ARG 6 -7.541 4.695 -3.927 46 HH11 ARG 6 2HH1 ARG 6 -8.380 5.870 -5.804 47 HH12 ARG 6 1HH1 ARG 6 -7.711 7.012 -7.075 48 HH21 ARG 6 2HH2 ARG 6 -4.614 5.504 -7.123 49 HH22 ARG 6 1HH2 ARG 6 -5.722 6.816 -7.770 50 H VAL 7 H VAL 7 -7.180 2.185 0.247 51 HA VAL 7 HA VAL 7 -4.579 3.071 0.744 52 HB VAL 7 HB VAL 7 -6.725 2.299 2.789 53 HG11 VAL 7 1HG1 VAL 7 -4.173 3.960 3.299 54 HG12 VAL 7 2HG1 VAL 7 -4.572 2.385 4.029 55 HG13 VAL 7 3HG1 VAL 7 -5.554 3.804 4.422 56 HG21 VAL 7 3HG2 VAL 7 -7.372 4.166 1.194 57 HG22 VAL 7 1HG2 VAL 7 -5.915 5.067 1.655 58 HG23 VAL 7 2HG2 VAL 7 -7.196 4.754 2.853 59 H HIS 8 H HIS 8 -5.873 -0.115 1.970 60 HA HIS 8 HA HIS 8 -3.652 -1.219 3.164 61 HB2 HIS 8 2HB HIS 8 -6.155 -2.101 2.694 62 HB3 HIS 8 1HB HIS 8 -5.434 -2.940 1.346 63 HD2 HIS 8 HD2 HIS 8 -2.928 -4.251 2.216 64 HE1 HIS 8 HE1 HIS 8 -4.770 -5.580 5.713 65 HE2 HIS 8 HE2 HIS 8 -2.741 -6.043 4.197 66 H VAL 9 H VAL 9 -4.443 -1.522 -0.342 67 HA VAL 9 HA VAL 9 -2.037 -3.088 -0.988 68 HB VAL 9 HB VAL 9 -2.657 -3.080 -3.236 69 HG11 VAL 9 3HG2 VAL 9 -5.288 -3.348 -1.698 70 HG12 VAL 9 1HG2 VAL 9 -4.004 -4.578 -1.781 71 HG13 VAL 9 2HG2 VAL 9 -4.880 -4.104 -3.254 72 HG21 VAL 9 1HG1 VAL 9 -3.324 -0.735 -3.743 73 HG22 VAL 9 2HG1 VAL 9 -4.836 -0.961 -2.823 74 HG23 VAL 9 3HG1 VAL 9 -4.546 -1.880 -4.317 75 H TYR 10 H TYR 10 -2.649 0.399 -1.004 76 HA TYR 10 HA TYR 10 -0.220 1.113 -2.556 77 HB2 TYR 10 2HB TYR 10 -2.369 2.606 -2.249 78 HB3 TYR 10 1HB TYR 10 -1.821 2.924 -0.613 79 HD1 TYR 10 HD1 TYR 10 -1.047 3.450 -4.239 80 HD2 TYR 10 HD2 TYR 10 0.110 4.456 -0.217 81 HE1 TYR 10 HE1 TYR 10 0.372 5.265 -5.093 82 HE2 TYR 10 HE2 TYR 10 1.530 6.262 -1.085 83 HH TYR 10 HH TYR 10 2.265 7.331 -2.886 84 H HIS 11 H HIS 11 -0.903 0.863 0.977 85 HA HIS 11 HA HIS 11 1.745 1.850 1.831 86 HB2 HIS 11 1HB HIS 11 -0.555 0.395 3.266 87 HB3 HIS 11 2HB HIS 11 0.988 0.500 4.055 88 HD2 HIS 11 HD2 HIS 11 -1.490 3.091 2.342 89 HE1 HIS 11 HE1 HIS 11 0.178 4.919 5.681 90 HE2 HIS 11 HE2 HIS 11 -1.539 5.297 3.804 91 H ILE 12 H ILE 12 0.597 -1.459 1.114 92 HA ILE 12 HA ILE 12 3.028 -2.822 2.098 93 HB ILE 12 HB ILE 12 0.939 -3.766 0.050 94 HG12 ILE 12 1HG1 ILE 12 1.319 -4.605 3.004 95 HG13 ILE 12 2HG1 ILE 12 0.146 -3.399 2.471 96 HG21 ILE 12 1HG2 ILE 12 3.161 -5.462 1.378 97 HG22 ILE 12 2HG2 ILE 12 1.855 -6.088 0.339 98 HG23 ILE 12 3HG2 ILE 12 3.076 -5.023 -0.346 99 HD11 ILE 12 3HD1 ILE 12 -0.999 -5.529 2.798 100 HD12 ILE 12 1HD1 ILE 12 -1.053 -5.112 1.066 101 HD13 ILE 12 2HD1 ILE 12 0.065 -6.370 1.662 102 H LEU 13 H LEU 13 2.081 -1.659 -1.182 103 HA LEU 13 HA LEU 13 4.623 -2.325 -2.484 104 HB2 LEU 13 2HB LEU 13 2.442 -0.266 -3.225 105 HB3 LEU 13 1HB LEU 13 3.788 -0.591 -4.288 106 HG LEU 13 HG LEU 13 1.763 -2.747 -3.414 107 HD11 LEU 13 1HD1 LEU 13 1.842 -1.119 -6.035 108 HD12 LEU 13 2HD1 LEU 13 0.629 -0.966 -4.740 109 HD13 LEU 13 3HD1 LEU 13 0.739 -2.470 -5.673 110 HD21 LEU 13 3HD2 LEU 13 3.893 -2.817 -5.661 111 HD22 LEU 13 1HD2 LEU 13 2.682 -4.082 -5.331 112 HD23 LEU 13 2HD2 LEU 13 3.950 -3.744 -4.142 113 H LYS 14 H LYS 14 3.501 0.894 -1.143 114 HA LYS 14 HA LYS 14 5.839 2.346 -1.657 115 HB2 LYS 14 2HB LYS 14 3.598 3.153 -0.796 116 HB3 LYS 14 1HB LYS 14 4.100 2.779 0.835 117 HG2 LYS 14 2HG LYS 14 5.632 4.692 -1.066 118 HG3 LYS 14 1HG LYS 14 4.274 5.205 -0.084 119 HD2 LYS 14 2HD LYS 14 5.519 4.591 2.034 120 HD3 LYS 14 1HD LYS 14 6.891 4.075 1.073 121 HE2 LYS 14 2HE LYS 14 7.452 6.253 1.848 122 HE3 LYS 14 1HE LYS 14 7.143 6.419 0.123 123 HZ1 LYS 14 2HZ LYS 14 4.907 7.239 0.691 124 HZ3 LYS 14 1HZ LYS 14 5.212 7.076 2.289 125 H HIS 15 H HIS 15 5.286 0.371 1.242 126 HA HIS 15 HA HIS 15 7.779 1.089 2.672 127 HB2 HIS 15 2HB HIS 15 5.742 0.268 3.857 128 HB3 HIS 15 1HB HIS 15 5.890 -1.300 3.082 129 HD2 HIS 15 HD2 HIS 15 7.769 -2.985 4.038 130 HE1 HIS 15 HE1 HIS 15 9.005 -0.682 7.280 131 HE2 HIS 15 HE2 HIS 15 9.200 -3.047 6.283 132 H ILE 16 H ILE 16 6.982 -1.610 0.513 133 HA ILE 16 HA ILE 16 9.636 -2.935 0.862 134 HB ILE 16 HB ILE 16 7.507 -3.566 -1.253 135 HG12 ILE 16 2HG1 ILE 16 8.153 -5.157 1.326 136 HG13 ILE 16 1HG1 ILE 16 6.878 -3.942 1.303 137 HG21 ILE 16 1HG2 ILE 16 10.001 -5.196 -0.421 138 HG22 ILE 16 2HG2 ILE 16 9.752 -4.386 -1.985 139 HG23 ILE 16 3HG2 ILE 16 8.729 -5.751 -1.538 140 HD11 ILE 16 3HD1 ILE 16 5.664 -5.193 -0.534 141 HD12 ILE 16 1HD1 ILE 16 6.876 -6.497 -0.416 142 HD13 ILE 16 2HD1 ILE 16 5.843 -6.116 0.977 143 H LYS 17 H LYS 17 8.214 -1.073 -1.935 144 HA LYS 17 HA LYS 17 10.721 -1.110 -3.448 145 HB2 LYS 17 1HB LYS 17 8.508 -0.899 -4.531 146 HB3 LYS 17 2HB LYS 17 8.203 0.638 -3.750 147 HG2 LYS 17 2HG LYS 17 8.731 0.937 -6.103 148 HG3 LYS 17 1HG LYS 17 9.909 1.781 -5.124 149 HD2 LYS 17 2HD LYS 17 11.554 -0.169 -5.496 150 HD3 LYS 17 1HD LYS 17 10.325 -0.983 -6.451 151 HE2 LYS 17 1HE LYS 17 11.830 0.033 -8.022 152 HE3 LYS 17 2HE LYS 17 10.338 0.965 -8.112 153 HZ1 LYS 17 2HZ LYS 17 12.799 1.730 -6.628 154 HZ3 LYS 17 1HZ LYS 17 12.303 2.358 -8.054 155 H ASP 18 H ASP 18 9.195 1.714 -1.758 156 HA ASP 18 HA ASP 18 11.617 3.375 -2.019 157 HB2 ASP 18 2HB ASP 18 9.221 4.246 -1.850 158 HB3 ASP 18 1HB ASP 18 9.227 3.866 -0.140 159 HD2 ASP 18 HD2 ASP 18 10.998 6.651 0.793 160 H GLY 19 H GLY 19 10.343 1.481 0.796 161 HA2 GLY 19 1HA GLY 19 12.417 2.400 2.690 162 HA3 GLY 19 2HA GLY 19 11.334 1.055 2.934 163 H LYS 20 H LYS 20 11.937 -0.897 1.263 164 HA LYS 20 HA LYS 20 14.711 -1.691 2.099 165 HB2 LYS 20 1HB LYS 20 12.489 -3.281 0.662 166 HB3 LYS 20 2HB LYS 20 14.086 -3.962 0.949 167 HG2 LYS 20 1HG LYS 20 13.804 -3.636 3.434 168 HG3 LYS 20 2HG LYS 20 12.199 -2.949 3.171 169 HD2 LYS 20 2HD LYS 20 11.444 -5.110 2.087 170 HD3 LYS 20 1HD LYS 20 13.048 -5.803 2.353 171 HE2 LYS 20 1HE LYS 20 12.754 -5.521 4.866 172 HE3 LYS 20 2HE LYS 20 11.148 -4.826 4.599 173 HZ1 LYS 20 2HZ LYS 20 10.499 -6.911 3.527 174 HZ3 LYS 20 1HZ LYS 20 11.982 -7.553 3.774 175 HN1 NH2 21 2HN NH2 21 14.727 -1.418 -2.055 176 HN2 NH2 21 1HN NH2 21 13.151 -1.842 -1.217 Start of MODEL 5 1 H1 ACE 1 3HA ACE 1 -16.492 -4.646 -0.090 2 H2 ACE 1 1HA ACE 1 -16.692 -4.017 1.563 3 H3 ACE 1 2HA ACE 1 -15.055 -4.223 0.872 4 H ASN 1 H ASN 1 -15.352 -1.869 1.819 5 HA ASN 1 HA ASN 1 -16.561 0.131 -0.076 6 HB2 ASN 1 2HB ASN 1 -14.916 0.566 2.494 7 HB3 ASN 1 1HB ASN 1 -15.529 1.866 1.507 8 HD21 ASN 1 1HD2 ASN 1 -17.839 2.205 1.398 9 HD22 ASN 1 2HD2 ASN 1 -18.917 1.535 2.723 10 H GLU 2 H GLU 2 -15.526 1.081 -1.705 11 HA GLU 2 HA GLU 2 -13.093 0.417 -2.778 12 HB2 GLU 2 1HB GLU 2 -14.702 3.040 -3.036 13 HB3 GLU 2 2HB GLU 2 -13.343 2.705 -4.066 14 HG2 GLU 2 1HG GLU 2 -14.471 0.582 -4.921 15 HG3 GLU 2 2HG GLU 2 -15.874 0.948 -3.924 16 HE2 GLU 2 HE2 GLU 2 -13.960 1.896 -6.525 17 H VAL 3 H VAL 3 -13.423 3.079 -0.451 18 HA VAL 3 HA VAL 3 -10.681 4.131 -0.847 19 HB VAL 3 HB VAL 3 -12.642 4.614 1.481 20 HG11 VAL 3 3HG2 VAL 3 -11.309 6.677 1.951 21 HG12 VAL 3 1HG2 VAL 3 -10.317 5.221 2.138 22 HG13 VAL 3 2HG2 VAL 3 -10.138 6.227 0.677 23 HG21 VAL 3 1HG1 VAL 3 -13.662 5.440 -0.640 24 HG22 VAL 3 2HG1 VAL 3 -13.190 6.801 0.387 25 HG23 VAL 3 3HG1 VAL 3 -12.188 6.363 -1.025 26 H SER 4 H SER 4 -12.165 2.362 1.852 27 HA SER 4 HA SER 4 -9.840 1.636 3.296 28 HB2 SER 4 2HB SER 4 -11.027 -0.199 4.356 29 HB3 SER 4 1HB SER 4 -12.062 1.213 4.190 30 HG SER 4 HG SER 4 -13.098 -0.709 3.620 31 H GLU 5 H GLU 5 -11.233 -0.576 0.842 32 HA GLU 5 HA GLU 5 -9.158 -2.469 0.745 33 HB2 GLU 5 2HB GLU 5 -9.918 -3.279 -1.399 34 HB3 GLU 5 1HB GLU 5 -11.225 -2.977 -0.290 35 HG2 GLU 5 1HG GLU 5 -11.560 -0.718 -1.609 36 HG3 GLU 5 2HG GLU 5 -10.429 -1.360 -2.801 37 HE2 GLU 5 HE2 GLU 5 -12.631 -3.643 -4.166 38 H ARG 6 H ARG 6 -9.212 0.434 -1.328 39 HA ARG 6 HA ARG 6 -6.653 -0.217 -2.647 40 HB2 ARG 6 1HB ARG 6 -8.548 1.368 -3.575 41 HB3 ARG 6 2HB ARG 6 -7.956 2.596 -2.458 42 HG2 ARG 6 2HG ARG 6 -5.626 2.334 -3.611 43 HG3 ARG 6 1HG ARG 6 -6.411 1.295 -4.812 44 HD2 ARG 6 1HD ARG 6 -7.939 3.200 -5.462 45 HD3 ARG 6 2HD ARG 6 -7.206 4.245 -4.255 46 HH11 ARG 6 1HH1 ARG 6 -5.204 4.793 -3.716 47 HH12 ARG 6 2HH1 ARG 6 -3.681 5.538 -4.417 48 HH21 ARG 6 2HH2 ARG 6 -4.286 4.347 -7.590 49 HH22 ARG 6 1HH2 ARG 6 -3.199 5.301 -6.460 50 H VAL 7 H VAL 7 -7.300 2.113 0.081 51 HA VAL 7 HA VAL 7 -4.687 2.999 0.524 52 HB VAL 7 HB VAL 7 -6.908 2.441 2.554 53 HG11 VAL 7 3HG2 VAL 7 -4.307 4.003 3.108 54 HG12 VAL 7 1HG2 VAL 7 -5.749 3.973 4.163 55 HG13 VAL 7 2HG2 VAL 7 -4.820 2.490 3.896 56 HG21 VAL 7 1HG1 VAL 7 -7.292 4.891 2.444 57 HG22 VAL 7 2HG1 VAL 7 -5.891 5.119 1.365 58 HG23 VAL 7 3HG1 VAL 7 -7.331 4.261 0.791 59 H HIS 8 H HIS 8 -6.010 -0.047 2.032 60 HA HIS 8 HA HIS 8 -3.773 -1.052 3.284 61 HB2 HIS 8 2HB HIS 8 -6.278 -1.980 2.960 62 HB3 HIS 8 1HB HIS 8 -5.585 -2.950 1.688 63 HD2 HIS 8 HD2 HIS 8 -2.937 -4.028 2.720 64 HE1 HIS 8 HE1 HIS 8 -4.836 -5.190 6.246 65 HE2 HIS 8 HE2 HIS 8 -2.720 -5.633 4.846 66 H VAL 9 H VAL 9 -4.635 -1.736 -0.158 67 HA VAL 9 HA VAL 9 -2.240 -3.353 -0.668 68 HB VAL 9 HB VAL 9 -2.888 -3.600 -2.890 69 HG11 VAL 9 3HG2 VAL 9 -5.135 -4.569 -2.782 70 HG12 VAL 9 1HG2 VAL 9 -5.511 -3.634 -1.321 71 HG13 VAL 9 2HG2 VAL 9 -4.258 -4.894 -1.269 72 HG21 VAL 9 1HG1 VAL 9 -4.953 -1.374 -2.696 73 HG22 VAL 9 2HG1 VAL 9 -4.801 -2.494 -4.070 74 HG23 VAL 9 3HG1 VAL 9 -3.492 -1.357 -3.707 75 H TYR 10 H TYR 10 -2.828 0.130 -1.067 76 HA TYR 10 HA TYR 10 -0.427 0.633 -2.737 77 HB2 TYR 10 2HB TYR 10 -2.572 2.167 -2.506 78 HB3 TYR 10 1HB TYR 10 -1.934 2.673 -0.952 79 HD1 TYR 10 HD2 TYR 10 0.164 4.105 -0.870 80 HD2 TYR 10 HD1 TYR 10 -1.502 2.859 -4.638 81 HE1 TYR 10 HE2 TYR 10 1.539 5.772 -2.037 82 HE2 TYR 10 HE1 TYR 10 -0.130 4.537 -5.791 83 HH TYR 10 HH TYR 10 2.089 6.673 -3.991 84 H HIS 11 H HIS 11 -1.040 0.803 0.816 85 HA HIS 11 HA HIS 11 1.644 1.782 1.526 86 HB2 HIS 11 1HB HIS 11 -0.652 0.519 3.127 87 HB3 HIS 11 2HB HIS 11 0.916 0.636 3.870 88 HD2 HIS 11 HD2 HIS 11 -1.547 3.142 2.026 89 HE1 HIS 11 HE1 HIS 11 0.377 5.233 5.062 90 HE2 HIS 11 HE2 HIS 11 -1.431 5.488 3.250 91 H ILE 12 H ILE 12 0.475 -1.522 0.955 92 HA ILE 12 HA ILE 12 2.801 -2.919 2.112 93 HB ILE 12 HB ILE 12 0.781 -3.858 -0.009 94 HG12 ILE 12 1HG1 ILE 12 0.995 -4.670 2.966 95 HG13 ILE 12 2HG1 ILE 12 -0.079 -3.394 2.392 96 HG21 ILE 12 1HG2 ILE 12 2.892 -5.195 -0.269 97 HG22 ILE 12 2HG2 ILE 12 1.597 -6.195 0.379 98 HG23 ILE 12 3HG2 ILE 12 2.872 -5.593 1.468 99 HD11 ILE 12 3HD1 ILE 12 -1.340 -5.017 0.949 100 HD12 ILE 12 1HD1 ILE 12 -1.352 -5.473 2.670 101 HD13 ILE 12 2HD1 ILE 12 -0.310 -6.348 1.541 102 H LEU 13 H LEU 13 2.081 -1.898 -1.296 103 HA LEU 13 HA LEU 13 4.758 -2.649 -2.302 104 HB2 LEU 13 2HB LEU 13 2.493 -0.941 -3.505 105 HB3 LEU 13 1HB LEU 13 4.035 -1.043 -4.307 106 HG LEU 13 HG LEU 13 2.511 -2.510 -5.362 107 HD11 LEU 13 1HD1 LEU 13 4.580 -4.274 -3.918 108 HD12 LEU 13 2HD1 LEU 13 3.799 -4.597 -5.484 109 HD13 LEU 13 3HD1 LEU 13 4.910 -3.223 -5.319 110 HD21 LEU 13 3HD2 LEU 13 1.446 -4.505 -4.403 111 HD22 LEU 13 1HD2 LEU 13 0.933 -3.057 -3.519 112 HD23 LEU 13 2HD2 LEU 13 2.128 -4.163 -2.796 113 H LYS 14 H LYS 14 3.403 0.601 -1.323 114 HA LYS 14 HA LYS 14 5.644 2.187 -1.843 115 HB2 LYS 14 1HB LYS 14 3.349 2.878 -1.063 116 HB3 LYS 14 2HB LYS 14 3.809 2.555 0.592 117 HG2 LYS 14 2HG LYS 14 5.281 4.550 -1.269 118 HG3 LYS 14 1HG LYS 14 3.857 4.977 -0.340 119 HD2 LYS 14 2HD LYS 14 5.047 4.414 1.811 120 HD3 LYS 14 1HD LYS 14 6.522 4.067 0.930 121 HE2 LYS 14 2HE LYS 14 5.096 6.810 0.928 122 HE3 LYS 14 1HE LYS 14 6.435 6.368 1.983 123 HZ1 LYS 14 2HZ LYS 14 6.557 6.479 -0.976 124 HZ3 LYS 14 1HZ LYS 14 7.176 7.586 0.056 125 H HIS 15 H HIS 15 5.180 0.311 1.126 126 HA HIS 15 HA HIS 15 7.611 1.224 2.549 127 HB2 HIS 15 1HB HIS 15 5.624 0.311 3.744 128 HB3 HIS 15 2HB HIS 15 5.864 -1.265 3.006 129 HD2 HIS 15 HD2 HIS 15 7.953 -2.781 3.931 130 HE1 HIS 15 HE1 HIS 15 8.782 -0.466 7.293 131 HE2 HIS 15 HE2 HIS 15 9.278 -2.760 6.238 132 H ILE 16 H ILE 16 7.028 -1.526 0.396 133 HA ILE 16 HA ILE 16 9.635 -2.838 0.865 134 HB ILE 16 HB ILE 16 7.747 -3.279 -1.512 135 HG12 ILE 16 1HG1 ILE 16 8.074 -5.060 1.001 136 HG13 ILE 16 2HG1 ILE 16 6.826 -3.824 0.924 137 HG21 ILE 16 1HG2 ILE 16 10.109 -5.009 -0.512 138 HG22 ILE 16 2HG2 ILE 16 10.052 -4.095 -2.036 139 HG23 ILE 16 3HG2 ILE 16 8.969 -5.468 -1.802 140 HD11 ILE 16 3HD1 ILE 16 5.804 -5.941 0.326 141 HD12 ILE 16 1HD1 ILE 16 5.803 -4.904 -1.118 142 HD13 ILE 16 2HD1 ILE 16 6.976 -6.240 -0.975 143 H LYS 17 H LYS 17 8.537 -0.752 -1.921 144 HA LYS 17 HA LYS 17 11.251 -0.653 -3.079 145 HB2 LYS 17 2HB LYS 17 10.444 0.894 -4.719 146 HB3 LYS 17 1HB LYS 17 9.358 -0.464 -4.550 147 HG2 LYS 17 2HG LYS 17 7.752 1.004 -3.215 148 HG3 LYS 17 1HG LYS 17 8.841 2.370 -3.429 149 HD2 LYS 17 2HD LYS 17 8.617 2.221 -5.911 150 HD3 LYS 17 1HD LYS 17 7.584 0.807 -5.788 151 HE2 LYS 17 1HE LYS 17 6.853 3.574 -4.591 152 HE3 LYS 17 2HE LYS 17 6.413 3.059 -6.217 153 HZ1 LYS 17 2HZ LYS 17 5.197 1.194 -5.262 154 HZ3 LYS 17 1HZ LYS 17 5.591 1.653 -3.743 155 H ASP 18 H ASP 18 9.548 1.645 -0.932 156 HA ASP 18 HA ASP 18 11.624 3.730 -1.092 157 HB2 ASP 18 2HB ASP 18 9.205 4.122 -0.443 158 HB3 ASP 18 1HB ASP 18 9.488 3.328 1.095 159 HD2 ASP 18 HD2 ASP 18 10.597 4.319 2.563 160 H GLY 19 H GLY 19 10.992 1.230 1.444 161 HA2 GLY 19 2HA GLY 19 13.340 1.897 3.105 162 HA3 GLY 19 1HA GLY 19 12.375 0.441 3.229 163 H LYS 20 H LYS 20 12.734 -1.142 1.285 164 HA LYS 20 HA LYS 20 15.684 -1.737 1.164 165 HB2 LYS 20 1HB LYS 20 13.199 -3.364 0.331 166 HB3 LYS 20 2HB LYS 20 14.809 -3.844 -0.182 167 HG2 LYS 20 1HG LYS 20 14.390 -5.150 1.692 168 HG3 LYS 20 2HG LYS 20 15.580 -3.973 2.220 169 HD2 LYS 20 1HD LYS 20 13.786 -2.664 3.400 170 HD3 LYS 20 2HD LYS 20 12.541 -3.751 2.804 171 HE2 LYS 20 1HE LYS 20 14.877 -4.593 4.666 172 HE3 LYS 20 2HE LYS 20 13.277 -4.114 5.226 173 HZ1 LYS 20 2HZ LYS 20 13.502 -6.496 5.083 174 HZ3 LYS 20 1HZ LYS 20 13.851 -6.444 3.486 175 HN1 NH2 21 2HN NH2 21 14.432 -0.989 -2.733 176 HN2 NH2 21 1HN NH2 21 13.258 -1.799 -1.578 Start of MODEL 6 1 H1 ACE 1 3HA ACE 1 -17.734 -1.602 -1.163 2 H2 ACE 1 1HA ACE 1 -16.161 -1.739 -2.012 3 H3 ACE 1 2HA ACE 1 -17.262 -3.140 -1.936 4 H ASN 1 H ASN 1 -15.235 -2.323 1.612 5 HA ASN 1 HA ASN 1 -16.500 -0.035 0.108 6 HB2 ASN 1 1HB ASN 1 -14.672 -0.039 2.585 7 HB3 ASN 1 2HB ASN 1 -15.280 1.413 1.831 8 HD21 ASN 1 1HD2 ASN 1 -17.575 1.856 1.927 9 HD22 ASN 1 2HD2 ASN 1 -18.597 1.057 3.225 10 H GLU 2 H GLU 2 -15.539 0.785 -1.641 11 HA GLU 2 HA GLU 2 -13.096 0.232 -2.745 12 HB2 GLU 2 2HB GLU 2 -14.826 2.778 -2.992 13 HB3 GLU 2 1HB GLU 2 -13.470 2.495 -4.045 14 HG2 GLU 2 2HG GLU 2 -14.519 0.322 -4.863 15 HG3 GLU 2 1HG GLU 2 -15.920 0.623 -3.842 16 HE2 GLU 2 HE2 GLU 2 -17.297 3.101 -5.820 17 H VAL 3 H VAL 3 -13.511 2.912 -0.450 18 HA VAL 3 HA VAL 3 -10.817 4.062 -0.878 19 HB VAL 3 HB VAL 3 -12.769 4.481 1.470 20 HG11 VAL 3 3HG2 VAL 3 -10.468 5.183 2.107 21 HG12 VAL 3 1HG2 VAL 3 -10.333 6.180 0.636 22 HG13 VAL 3 2HG2 VAL 3 -11.513 6.601 1.912 23 HG21 VAL 3 1HG1 VAL 3 -13.838 5.254 -0.648 24 HG22 VAL 3 2HG1 VAL 3 -12.405 6.232 -1.050 25 HG23 VAL 3 3HG1 VAL 3 -13.413 6.638 0.368 26 H SER 4 H SER 4 -12.201 2.243 1.834 27 HA SER 4 HA SER 4 -9.869 1.601 3.301 28 HB2 SER 4 2HB SER 4 -12.252 -0.305 2.931 29 HB3 SER 4 1HB SER 4 -11.028 -0.425 4.197 30 HG SER 4 HG SER 4 -11.607 1.676 4.866 31 H GLU 5 H GLU 5 -11.168 -0.660 0.837 32 HA GLU 5 HA GLU 5 -9.022 -2.473 0.741 33 HB2 GLU 5 2HB GLU 5 -9.764 -3.331 -1.388 34 HB3 GLU 5 1HB GLU 5 -11.075 -3.067 -0.275 35 HG2 GLU 5 2HG GLU 5 -11.496 -0.833 -1.615 36 HG3 GLU 5 1HG GLU 5 -10.353 -1.451 -2.808 37 HE2 GLU 5 HE2 GLU 5 -12.494 -3.805 -4.142 38 H ARG 6 H ARG 6 -9.201 0.399 -1.359 39 HA ARG 6 HA ARG 6 -6.628 -0.170 -2.693 40 HB2 ARG 6 2HB ARG 6 -8.609 1.273 -3.643 41 HB3 ARG 6 1HB ARG 6 -8.118 2.561 -2.547 42 HG2 ARG 6 1HG ARG 6 -5.838 2.624 -3.698 43 HG3 ARG 6 2HG ARG 6 -6.393 1.375 -4.830 44 HD2 ARG 6 1HD ARG 6 -8.256 2.911 -5.611 45 HD3 ARG 6 2HD ARG 6 -7.699 4.161 -4.485 46 HH11 ARG 6 2HH2 ARG 6 -8.529 5.095 -6.489 47 HH12 ARG 6 1HH2 ARG 6 -7.856 6.066 -7.894 48 HH21 ARG 6 2HH1 ARG 6 -4.768 4.546 -7.756 49 HH22 ARG 6 1HH1 ARG 6 -5.869 5.774 -8.561 50 H VAL 7 H VAL 7 -7.328 2.225 -0.031 51 HA VAL 7 HA VAL 7 -4.720 3.161 0.357 52 HB VAL 7 HB VAL 7 -6.909 2.682 2.443 53 HG11 VAL 7 1HG1 VAL 7 -5.747 4.343 3.919 54 HG12 VAL 7 2HG1 VAL 7 -4.787 2.870 3.722 55 HG13 VAL 7 3HG1 VAL 7 -4.336 4.340 2.824 56 HG21 VAL 7 3HG2 VAL 7 -5.998 5.290 1.036 57 HG22 VAL 7 1HG2 VAL 7 -7.444 4.364 0.596 58 HG23 VAL 7 2HG2 VAL 7 -7.345 5.121 2.192 59 H HIS 8 H HIS 8 -6.036 0.177 1.995 60 HA HIS 8 HA HIS 8 -3.812 -0.765 3.315 61 HB2 HIS 8 1HB HIS 8 -6.309 -1.715 2.995 62 HB3 HIS 8 2HB HIS 8 -5.590 -2.739 1.779 63 HD2 HIS 8 HD2 HIS 8 -2.981 -3.777 2.873 64 HE1 HIS 8 HE1 HIS 8 -4.876 -4.732 6.463 65 HE2 HIS 8 HE2 HIS 8 -2.766 -5.266 5.086 66 H VAL 9 H VAL 9 -4.624 -1.573 -0.115 67 HA VAL 9 HA VAL 9 -2.222 -3.214 -0.526 68 HB VAL 9 HB VAL 9 -2.842 -3.541 -2.748 69 HG11 VAL 9 3HG2 VAL 9 -5.489 -3.521 -1.217 70 HG12 VAL 9 1HG2 VAL 9 -4.231 -4.774 -1.094 71 HG13 VAL 9 2HG2 VAL 9 -5.083 -4.513 -2.634 72 HG21 VAL 9 1HG1 VAL 9 -4.910 -1.310 -2.659 73 HG22 VAL 9 2HG1 VAL 9 -4.740 -2.478 -3.990 74 HG23 VAL 9 3HG1 VAL 9 -3.436 -1.328 -3.651 75 H TYR 10 H TYR 10 -2.815 0.235 -1.043 76 HA TYR 10 HA TYR 10 -0.387 0.717 -2.687 77 HB2 TYR 10 1HB TYR 10 -2.516 2.258 -2.574 78 HB3 TYR 10 2HB TYR 10 -1.974 2.768 -0.983 79 HD1 TYR 10 HD1 TYR 10 -0.811 2.581 -4.595 80 HD2 TYR 10 HD2 TYR 10 -0.451 4.629 -0.825 81 HE1 TYR 10 HE1 TYR 10 0.577 4.310 -5.656 82 HE2 TYR 10 HE2 TYR 10 0.922 6.355 -1.902 83 HH TYR 10 HH TYR 10 1.728 6.188 -5.371 84 H HIS 11 H HIS 11 -1.029 0.897 0.843 85 HA HIS 11 HA HIS 11 1.638 1.962 1.553 86 HB2 HIS 11 1HB HIS 11 -0.667 0.734 3.171 87 HB3 HIS 11 2HB HIS 11 0.882 0.925 3.931 88 HD2 HIS 11 HD2 HIS 11 -1.593 3.287 1.910 89 HE1 HIS 11 HE1 HIS 11 0.163 5.546 4.927 90 HE2 HIS 11 HE2 HIS 11 -1.585 5.680 3.045 91 H ILE 12 H ILE 12 0.451 -1.379 1.155 92 HA ILE 12 HA ILE 12 2.782 -2.712 2.367 93 HB ILE 12 HB ILE 12 0.772 -3.765 0.294 94 HG12 ILE 12 2HG1 ILE 12 0.988 -4.447 3.301 95 HG13 ILE 12 1HG1 ILE 12 -0.081 -3.189 2.679 96 HG21 ILE 12 1HG2 ILE 12 2.878 -5.412 1.852 97 HG22 ILE 12 2HG2 ILE 12 2.880 -5.112 0.096 98 HG23 ILE 12 3HG2 ILE 12 1.598 -6.083 0.809 99 HD11 ILE 12 3HD1 ILE 12 -0.321 -6.176 1.944 100 HD12 ILE 12 1HD1 ILE 12 -1.362 -5.256 3.038 101 HD13 ILE 12 2HD1 ILE 12 -1.349 -4.867 1.300 102 H LEU 13 H LEU 13 2.068 -1.853 -1.079 103 HA LEU 13 HA LEU 13 4.722 -2.692 -2.063 104 HB2 LEU 13 2HB LEU 13 2.479 -1.011 -3.343 105 HB3 LEU 13 1HB LEU 13 4.045 -1.136 -4.111 106 HG LEU 13 HG LEU 13 3.865 -3.662 -4.135 107 HD11 LEU 13 3HD2 LEU 13 0.898 -3.188 -3.398 108 HD12 LEU 13 1HD2 LEU 13 2.085 -4.099 -2.429 109 HD13 LEU 13 2HD2 LEU 13 1.583 -4.713 -4.008 110 HD21 LEU 13 1HD1 LEU 13 3.437 -2.253 -6.151 111 HD22 LEU 13 2HD1 LEU 13 1.720 -2.091 -5.707 112 HD23 LEU 13 3HD1 LEU 13 2.389 -3.682 -6.150 113 H LYS 14 H LYS 14 3.456 0.651 -1.210 114 HA LYS 14 HA LYS 14 5.776 2.108 -1.768 115 HB2 LYS 14 1HB LYS 14 3.701 2.519 0.424 116 HB3 LYS 14 2HB LYS 14 5.012 3.649 0.257 117 HG2 LYS 14 2HG LYS 14 3.261 3.031 -2.198 118 HG3 LYS 14 1HG LYS 14 2.702 4.076 -0.915 119 HD2 LYS 14 2HD LYS 14 3.574 5.530 -2.544 120 HD3 LYS 14 1HD LYS 14 4.692 5.594 -1.194 121 HE2 LYS 14 2HE LYS 14 6.315 4.109 -2.459 122 HE3 LYS 14 1HE LYS 14 5.148 3.951 -3.784 123 HZ1 LYS 14 2HZ LYS 14 6.818 5.629 -4.206 124 HZ3 LYS 14 1HZ LYS 14 6.417 6.470 -2.863 125 H HIS 15 H HIS 15 5.257 0.313 1.237 126 HA HIS 15 HA HIS 15 7.669 1.287 2.664 127 HB2 HIS 15 2HB HIS 15 5.660 0.415 3.864 128 HB3 HIS 15 1HB HIS 15 5.923 -1.188 3.198 129 HD2 HIS 15 HD2 HIS 15 7.996 -2.645 4.220 130 HE1 HIS 15 HE1 HIS 15 8.829 -0.149 7.448 131 HE2 HIS 15 HE2 HIS 15 9.327 -2.497 6.521 132 H ILE 16 H ILE 16 7.055 -1.588 0.688 133 HA ILE 16 HA ILE 16 9.715 -2.817 1.114 134 HB ILE 16 HB ILE 16 7.712 -3.458 -1.122 135 HG12 ILE 16 2HG1 ILE 16 8.198 -5.049 1.488 136 HG13 ILE 16 1HG1 ILE 16 6.927 -3.836 1.393 137 HG21 ILE 16 1HG2 ILE 16 8.954 -5.637 -1.330 138 HG22 ILE 16 2HG2 ILE 16 10.005 -4.269 -1.702 139 HG23 ILE 16 3HG2 ILE 16 10.147 -5.083 -0.127 140 HD11 ILE 16 3HD1 ILE 16 5.914 -6.011 0.999 141 HD12 ILE 16 1HD1 ILE 16 5.813 -5.071 -0.507 142 HD13 ILE 16 2HD1 ILE 16 7.019 -6.376 -0.343 143 H LYS 17 H LYS 17 8.400 -0.934 -1.710 144 HA LYS 17 HA LYS 17 10.955 -0.931 -3.148 145 HB2 LYS 17 2HB LYS 17 9.965 0.495 -4.776 146 HB3 LYS 17 1HB LYS 17 8.818 -0.738 -4.318 147 HG2 LYS 17 1HG LYS 17 7.755 1.099 -2.740 148 HG3 LYS 17 2HG LYS 17 8.733 2.263 -3.601 149 HD2 LYS 17 1HD LYS 17 6.692 0.368 -4.968 150 HD3 LYS 17 2HD LYS 17 6.310 1.954 -4.353 151 HE2 LYS 17 1HE LYS 17 6.594 2.325 -6.660 152 HE3 LYS 17 2HE LYS 17 8.054 2.992 -5.938 153 HZ1 LYS 17 2HZ LYS 17 8.556 1.696 -7.875 154 HZ3 LYS 17 1HZ LYS 17 9.221 0.965 -6.573 155 H ASP 18 H ASP 18 9.527 1.591 -1.039 156 HA ASP 18 HA ASP 18 11.717 3.532 -1.513 157 HB2 ASP 18 1HB ASP 18 9.652 3.513 0.764 158 HB3 ASP 18 2HB ASP 18 10.763 4.822 0.415 159 HD2 ASP 18 HD2 ASP 18 8.040 4.761 0.546 160 H GLY 19 H GLY 19 11.057 1.306 1.249 161 HA2 GLY 19 2HA GLY 19 13.452 2.047 2.805 162 HA3 GLY 19 1HA GLY 19 12.462 0.625 3.062 163 H LYS 20 H LYS 20 12.758 -1.123 1.264 164 HA LYS 20 HA LYS 20 15.691 -1.774 1.125 165 HB2 LYS 20 1HB LYS 20 13.181 -3.406 0.370 166 HB3 LYS 20 2HB LYS 20 14.808 -4.001 0.042 167 HG2 LYS 20 1HG LYS 20 15.383 -3.847 2.495 168 HG3 LYS 20 2HG LYS 20 13.752 -3.273 2.849 169 HD2 LYS 20 2HD LYS 20 12.787 -5.404 1.899 170 HD3 LYS 20 1HD LYS 20 14.399 -6.009 1.550 171 HE2 LYS 20 2HE LYS 20 13.358 -5.313 4.389 172 HE3 LYS 20 1HE LYS 20 13.322 -6.923 3.675 173 HZ1 LYS 20 2HZ LYS 20 15.795 -5.362 4.157 174 HZ3 LYS 20 1HZ LYS 20 15.740 -6.857 3.496 175 HN1 NH2 21 2HN NH2 21 14.371 -1.291 -2.793 176 HN2 NH2 21 1HN NH2 21 13.188 -1.938 -1.548 Start of MODEL 7 1 H1 ACE 1 3HA ACE 1 -15.065 -0.767 4.238 2 H2 ACE 1 1HA ACE 1 -15.319 0.857 3.554 3 H3 ACE 1 2HA ACE 1 -16.715 -0.217 3.867 4 H ASN 1 H ASN 1 -16.985 0.489 1.528 5 HA ASN 1 HA ASN 1 -16.045 -1.743 -0.288 6 HB2 ASN 1 2HB ASN 1 -18.488 -1.139 -0.072 7 HB3 ASN 1 1HB ASN 1 -18.173 0.425 -0.803 8 HD21 ASN 1 1HD2 ASN 1 -18.118 0.487 -3.060 9 HD22 ASN 1 2HD2 ASN 1 -18.301 -1.001 -4.118 10 H GLU 2 H GLU 2 -14.824 -1.349 -2.051 11 HA GLU 2 HA GLU 2 -12.902 -0.678 -3.082 12 HB2 GLU 2 1HB GLU 2 -15.035 0.350 -4.199 13 HB3 GLU 2 2HB GLU 2 -14.568 1.879 -3.491 14 HG2 GLU 2 2HG GLU 2 -12.378 1.821 -4.794 15 HG3 GLU 2 1HG GLU 2 -12.816 0.254 -5.466 16 HE2 GLU 2 HE2 GLU 2 -15.080 1.480 -7.775 17 H VAL 3 H VAL 3 -13.592 1.694 -0.623 18 HA VAL 3 HA VAL 3 -10.987 3.103 -0.870 19 HB VAL 3 HB VAL 3 -13.047 3.181 1.420 20 HG11 VAL 3 1HG1 VAL 3 -10.829 4.004 2.195 21 HG12 VAL 3 2HG1 VAL 3 -11.982 5.345 2.080 22 HG13 VAL 3 3HG1 VAL 3 -10.734 5.130 0.817 23 HG21 VAL 3 3HG2 VAL 3 -13.825 5.367 0.473 24 HG22 VAL 3 1HG2 VAL 3 -14.111 4.042 -0.663 25 HG23 VAL 3 2HG2 VAL 3 -12.748 5.155 -0.937 26 H SER 4 H SER 4 -12.311 0.987 1.658 27 HA SER 4 HA SER 4 -9.959 0.453 3.146 28 HB2 SER 4 2HB SER 4 -12.166 -1.614 2.625 29 HB3 SER 4 1HB SER 4 -10.937 -1.726 3.886 30 HG SER 4 HG SER 4 -12.850 -0.801 4.625 31 H GLU 5 H GLU 5 -11.014 -1.747 0.515 32 HA GLU 5 HA GLU 5 -8.715 -3.342 0.328 33 HB2 GLU 5 1HB GLU 5 -9.344 -4.027 -1.935 34 HB3 GLU 5 2HB GLU 5 -10.643 -4.077 -0.766 35 HG2 GLU 5 2HG GLU 5 -11.580 -1.918 -1.721 36 HG3 GLU 5 1HG GLU 5 -10.294 -1.904 -2.938 37 HE2 GLU 5 HE2 GLU 5 -13.086 -3.365 -1.808 38 H ARG 6 H ARG 6 -9.122 -0.341 -1.573 39 HA ARG 6 HA ARG 6 -6.471 -0.597 -2.864 40 HB2 ARG 6 1HB ARG 6 -8.529 0.791 -3.767 41 HB3 ARG 6 2HB ARG 6 -8.113 2.021 -2.576 42 HG2 ARG 6 1HG ARG 6 -5.733 2.071 -3.672 43 HG3 ARG 6 2HG ARG 6 -6.386 1.040 -4.955 44 HD2 ARG 6 1HD ARG 6 -8.072 2.823 -5.539 45 HD3 ARG 6 2HD ARG 6 -7.501 3.848 -4.231 46 HH11 ARG 6 2HH1 ARG 6 -5.584 4.552 -3.562 47 HH12 ARG 6 1HH1 ARG 6 -4.126 5.504 -4.141 48 HH21 ARG 6 2HH2 ARG 6 -4.492 4.513 -7.416 49 HH22 ARG 6 1HH2 ARG 6 -3.552 5.482 -6.173 50 H VAL 7 H VAL 7 -7.456 1.510 -0.043 51 HA VAL 7 HA VAL 7 -4.984 2.691 0.485 52 HB VAL 7 HB VAL 7 -7.122 1.752 2.462 53 HG11 VAL 7 1HG1 VAL 7 -4.743 3.609 3.109 54 HG12 VAL 7 2HG1 VAL 7 -6.178 3.359 4.145 55 HG13 VAL 7 3HG1 VAL 7 -5.072 2.014 3.830 56 HG21 VAL 7 3HG2 VAL 7 -6.465 4.593 1.404 57 HG22 VAL 7 1HG2 VAL 7 -7.825 4.135 2.461 58 HG23 VAL 7 2HG2 VAL 7 -7.778 3.582 0.781 59 H HIS 8 H HIS 8 -5.914 -0.573 1.813 60 HA HIS 8 HA HIS 8 -3.579 -1.342 3.056 61 HB2 HIS 8 2HB HIS 8 -5.930 -2.580 2.635 62 HB3 HIS 8 1HB HIS 8 -5.097 -3.376 1.326 63 HD2 HIS 8 HD2 HIS 8 -2.336 -4.129 2.352 64 HE1 HIS 8 HE1 HIS 8 -4.095 -5.742 5.771 65 HE2 HIS 8 HE2 HIS 8 -1.920 -5.804 4.393 66 H VAL 9 H VAL 9 -4.302 -1.974 -0.428 67 HA VAL 9 HA VAL 9 -1.696 -3.195 -0.986 68 HB VAL 9 HB VAL 9 -2.287 -3.396 -3.232 69 HG11 VAL 9 1HG1 VAL 9 -4.886 -3.906 -1.700 70 HG12 VAL 9 2HG1 VAL 9 -4.374 -4.682 -3.214 71 HG13 VAL 9 3HG1 VAL 9 -3.463 -4.974 -1.714 72 HG21 VAL 9 3HG2 VAL 9 -4.729 -1.574 -2.961 73 HG22 VAL 9 1HG2 VAL 9 -4.267 -2.504 -4.407 74 HG23 VAL 9 2HG2 VAL 9 -3.244 -1.172 -3.857 75 H TYR 10 H TYR 10 -2.758 0.163 -1.189 76 HA TYR 10 HA TYR 10 -0.468 1.134 -2.801 77 HB2 TYR 10 2HB TYR 10 -2.854 2.249 -2.472 78 HB3 TYR 10 1HB TYR 10 -2.273 2.790 -0.908 79 HD1 TYR 10 HD1 TYR 10 -1.242 2.803 -4.583 80 HD2 TYR 10 HD2 TYR 10 -1.380 5.011 -0.892 81 HE1 TYR 10 HE1 TYR 10 -0.415 4.805 -5.741 82 HE2 TYR 10 HE2 TYR 10 -0.546 7.002 -2.060 83 HH TYR 10 HH TYR 10 0.109 7.870 -3.996 84 H HIS 11 H HIS 11 -1.092 0.993 0.744 85 HA HIS 11 HA HIS 11 1.412 2.295 1.566 86 HB2 HIS 11 1HB HIS 11 -0.684 0.623 3.036 87 HB3 HIS 11 2HB HIS 11 0.851 0.893 3.809 88 HD2 HIS 11 HD2 HIS 11 -1.957 3.115 2.143 89 HE1 HIS 11 HE1 HIS 11 -0.195 5.372 5.158 90 HE2 HIS 11 HE2 HIS 11 -2.110 5.423 3.442 91 H ILE 12 H ILE 12 0.702 -1.118 0.813 92 HA ILE 12 HA ILE 12 3.162 -2.304 1.874 93 HB ILE 12 HB ILE 12 1.272 -3.240 -0.360 94 HG12 ILE 12 2HG1 ILE 12 1.662 -4.372 2.493 95 HG13 ILE 12 1HG1 ILE 12 0.441 -3.161 2.102 96 HG21 ILE 12 1HG2 ILE 12 3.594 -4.877 0.857 97 HG22 ILE 12 2HG2 ILE 12 3.479 -4.300 -0.826 98 HG23 ILE 12 3HG2 ILE 12 2.345 -5.511 -0.244 99 HD11 ILE 12 3HD1 ILE 12 -0.678 -4.745 0.489 100 HD12 ILE 12 1HD1 ILE 12 0.503 -6.010 0.919 101 HD13 ILE 12 2HD1 ILE 12 -0.601 -5.382 2.150 102 H LEU 13 H LEU 13 2.453 -0.948 -1.392 103 HA LEU 13 HA LEU 13 5.144 -1.380 -2.488 104 HB2 LEU 13 1HB LEU 13 2.800 0.421 -3.346 105 HB3 LEU 13 2HB LEU 13 4.364 0.634 -4.082 106 HG LEU 13 HG LEU 13 4.419 -1.802 -4.767 107 HD11 LEU 13 1HD1 LEU 13 2.687 -2.803 -3.245 108 HD12 LEU 13 2HD1 LEU 13 2.261 -3.066 -4.941 109 HD13 LEU 13 3HD1 LEU 13 1.422 -1.805 -4.007 110 HD21 LEU 13 3HD2 LEU 13 2.130 -0.079 -5.919 111 HD22 LEU 13 1HD2 LEU 13 2.936 -1.436 -6.743 112 HD23 LEU 13 2HD2 LEU 13 3.851 0.033 -6.362 113 H LYS 14 H LYS 14 3.789 1.519 -0.771 114 HA LYS 14 HA LYS 14 5.972 3.271 -0.963 115 HB2 LYS 14 1HB LYS 14 4.318 2.886 1.594 116 HB3 LYS 14 2HB LYS 14 5.347 4.263 1.243 117 HG2 LYS 14 1HG LYS 14 3.900 4.880 -0.725 118 HG3 LYS 14 2HG LYS 14 2.861 3.498 -0.384 119 HD2 LYS 14 2HD LYS 14 2.461 4.461 1.985 120 HD3 LYS 14 1HD LYS 14 3.368 5.894 1.488 121 HE2 LYS 14 2HE LYS 14 1.666 6.233 -0.423 122 HE3 LYS 14 1HE LYS 14 0.765 4.839 0.196 123 HZ1 LYS 14 2HZ LYS 14 0.511 6.022 2.303 124 HZ3 LYS 14 1HZ LYS 14 1.347 7.307 1.736 125 H HIS 15 H HIS 15 5.643 0.778 1.546 126 HA HIS 15 HA HIS 15 8.230 1.340 2.898 127 HB2 HIS 15 2HB HIS 15 6.261 0.385 4.102 128 HB3 HIS 15 1HB HIS 15 6.359 -1.085 3.148 129 HD2 HIS 15 HD2 HIS 15 8.352 -2.832 3.745 130 HE1 HIS 15 HE1 HIS 15 9.659 -0.974 7.236 131 HE2 HIS 15 HE2 HIS 15 9.872 -3.167 5.906 132 H ILE 16 H ILE 16 7.314 -1.010 0.408 133 HA ILE 16 HA ILE 16 9.945 -2.425 0.508 134 HB ILE 16 HB ILE 16 7.729 -2.758 -1.588 135 HG12 ILE 16 1HG1 ILE 16 8.457 -4.670 0.738 136 HG13 ILE 16 2HG1 ILE 16 7.194 -3.458 0.917 137 HG21 ILE 16 1HG2 ILE 16 10.215 -4.521 -1.084 138 HG22 ILE 16 2HG2 ILE 16 9.949 -3.482 -2.502 139 HG23 ILE 16 3HG2 ILE 16 8.900 -4.873 -2.230 140 HD11 ILE 16 3HD1 ILE 16 6.125 -5.560 0.353 141 HD12 ILE 16 1HD1 ILE 16 7.110 -5.773 -1.109 142 HD13 ILE 16 2HD1 ILE 16 5.910 -4.455 -1.025 143 H LYS 17 H LYS 17 8.479 -0.247 -2.026 144 HA LYS 17 HA LYS 17 10.865 -0.125 -3.656 145 HB2 LYS 17 1HB LYS 17 8.576 0.421 -4.470 146 HB3 LYS 17 2HB LYS 17 8.497 1.837 -3.447 147 HG2 LYS 17 2HG LYS 17 8.856 2.434 -5.793 148 HG3 LYS 17 1HG LYS 17 10.152 3.040 -4.798 149 HD2 LYS 17 1HD LYS 17 11.118 2.216 -6.864 150 HD3 LYS 17 2HD LYS 17 11.657 1.174 -5.571 151 HE2 LYS 17 2HE LYS 17 11.159 -0.238 -7.466 152 HE3 LYS 17 1HE LYS 17 9.924 -0.578 -6.259 153 HZ1 LYS 17 2HZ LYS 17 9.614 1.175 -8.641 154 HZ3 LYS 17 1HZ LYS 17 9.015 -0.337 -8.477 155 H ASP 18 H ASP 18 9.727 2.356 -1.274 156 HA ASP 18 HA ASP 18 12.201 3.960 -1.536 157 HB2 ASP 18 2HB ASP 18 9.913 4.883 -0.879 158 HB3 ASP 18 1HB ASP 18 10.087 4.128 0.695 159 HD2 ASP 18 HD2 ASP 18 12.141 7.464 -0.341 160 H GLY 19 H GLY 19 11.082 1.665 1.020 161 HA2 GLY 19 2HA GLY 19 13.563 1.940 2.649 162 HA3 GLY 19 1HA GLY 19 12.260 0.817 2.936 163 H LYS 20 H LYS 20 12.191 -1.116 1.373 164 HA LYS 20 HA LYS 20 14.530 -2.003 0.019 165 HB2 LYS 20 1HB LYS 20 15.551 -2.102 2.453 166 HB3 LYS 20 2HB LYS 20 14.408 -3.393 2.790 167 HG2 LYS 20 2HG LYS 20 16.496 -4.414 2.302 168 HG3 LYS 20 1HG LYS 20 15.448 -4.793 0.946 169 HD2 LYS 20 2HD LYS 20 16.550 -2.963 -0.415 170 HD3 LYS 20 1HD LYS 20 17.580 -2.538 0.942 171 HE2 LYS 20 1HE LYS 20 17.575 -5.303 -0.467 172 HE3 LYS 20 2HE LYS 20 18.667 -3.980 -0.866 173 HZ1 LYS 20 2HZ LYS 20 19.574 -4.066 1.355 174 HZ3 LYS 20 1HZ LYS 20 19.721 -5.512 0.607 175 HN1 NH2 21 2HN NH2 21 11.511 -4.745 0.803 176 HN2 NH2 21 1HN NH2 21 12.214 -3.802 2.211 Start of MODEL 8 1 H1 ACE 1 3HA ACE 1 -15.558 -4.592 0.271 2 H2 ACE 1 1HA ACE 1 -17.028 -4.763 -0.719 3 H3 ACE 1 2HA ACE 1 -17.167 -4.280 0.988 4 H ASN 1 H ASN 1 -15.613 -2.321 1.446 5 HA ASN 1 HA ASN 1 -16.571 -0.031 -0.248 6 HB2 ASN 1 2HB ASN 1 -16.711 0.079 2.225 7 HB3 ASN 1 1HB ASN 1 -14.979 -0.073 2.381 8 HD21 ASN 1 1HD2 ASN 1 -17.550 2.068 1.183 9 HD22 ASN 1 2HD2 ASN 1 -16.551 3.601 1.327 10 H GLU 2 H GLU 2 -15.460 0.468 -1.977 11 HA GLU 2 HA GLU 2 -12.937 -0.251 -2.817 12 HB2 GLU 2 2HB GLU 2 -14.884 0.905 -4.151 13 HB3 GLU 2 1HB GLU 2 -14.230 2.436 -3.612 14 HG2 GLU 2 2HG GLU 2 -12.027 1.888 -4.806 15 HG3 GLU 2 1HG GLU 2 -12.702 0.343 -5.308 16 HE2 GLU 2 HE2 GLU 2 -13.713 3.807 -7.115 17 H VAL 3 H VAL 3 -13.470 2.634 -0.825 18 HA VAL 3 HA VAL 3 -10.770 3.773 -1.198 19 HB VAL 3 HB VAL 3 -12.829 4.361 1.017 20 HG11 VAL 3 3HG2 VAL 3 -11.623 6.530 1.319 21 HG12 VAL 3 1HG2 VAL 3 -10.557 5.156 1.662 22 HG13 VAL 3 2HG2 VAL 3 -10.397 6.030 0.117 23 HG21 VAL 3 1HG1 VAL 3 -12.407 5.885 -1.635 24 HG22 VAL 3 2HG1 VAL 3 -13.843 4.932 -1.186 25 HG23 VAL 3 3HG1 VAL 3 -13.460 6.407 -0.289 26 H SER 4 H SER 4 -12.271 2.153 1.578 27 HA SER 4 HA SER 4 -9.964 1.701 3.164 28 HB2 SER 4 2HB SER 4 -11.086 -0.092 4.349 29 HB3 SER 4 1HB SER 4 -12.193 1.234 4.015 30 HG SER 4 HG SER 4 -11.961 -1.180 2.534 31 H GLU 5 H GLU 5 -11.152 -0.803 0.897 32 HA GLU 5 HA GLU 5 -8.975 -2.582 1.044 33 HB2 GLU 5 2HB GLU 5 -9.651 -3.649 -1.019 34 HB3 GLU 5 1HB GLU 5 -10.983 -3.320 0.055 35 HG2 GLU 5 2HG GLU 5 -11.476 -1.239 -1.472 36 HG3 GLU 5 1HG GLU 5 -10.276 -1.891 -2.590 37 HE2 GLU 5 HE2 GLU 5 -13.204 -2.460 -0.970 38 H ARG 6 H ARG 6 -9.177 0.030 -1.361 39 HA ARG 6 HA ARG 6 -6.572 -0.617 -2.598 40 HB2 ARG 6 2HB ARG 6 -8.615 0.618 -3.699 41 HB3 ARG 6 1HB ARG 6 -8.160 2.059 -2.797 42 HG2 ARG 6 1HG ARG 6 -5.921 2.081 -3.971 43 HG3 ARG 6 2HG ARG 6 -6.377 0.657 -4.915 44 HD2 ARG 6 2HD ARG 6 -7.897 3.353 -4.949 45 HD3 ARG 6 1HD ARG 6 -6.648 2.897 -6.108 46 HH11 ARG 6 2HH1 ARG 6 -8.856 4.273 -6.616 47 HH12 ARG 6 1HH1 ARG 6 -10.242 4.038 -7.795 48 HH21 ARG 6 2HH2 ARG 6 -10.042 0.602 -7.694 49 HH22 ARG 6 1HH2 ARG 6 -10.866 2.099 -8.363 50 H VAL 7 H VAL 7 -7.364 2.080 -0.259 51 HA VAL 7 HA VAL 7 -4.781 3.118 0.002 52 HB VAL 7 HB VAL 7 -6.948 2.861 2.148 53 HG11 VAL 7 3HG2 VAL 7 -4.417 4.622 2.272 54 HG12 VAL 7 1HG2 VAL 7 -5.817 4.743 3.374 55 HG13 VAL 7 2HG2 VAL 7 -4.824 3.278 3.367 56 HG21 VAL 7 1HG1 VAL 7 -7.537 4.273 0.093 57 HG22 VAL 7 2HG1 VAL 7 -6.118 5.288 0.402 58 HG23 VAL 7 3HG1 VAL 7 -7.457 5.233 1.577 59 H HIS 8 H HIS 8 -6.035 0.312 1.968 60 HA HIS 8 HA HIS 8 -3.827 -0.401 3.449 61 HB2 HIS 8 1HB HIS 8 -6.290 -1.459 3.141 62 HB3 HIS 8 2HB HIS 8 -5.503 -2.568 2.051 63 HD2 HIS 8 HD2 HIS 8 -3.004 -3.564 3.259 64 HE1 HIS 8 HE1 HIS 8 -4.900 -4.067 6.939 65 HE2 HIS 8 HE2 HIS 8 -2.826 -4.826 5.615 66 H VAL 9 H VAL 9 -4.498 -1.581 0.107 67 HA VAL 9 HA VAL 9 -2.017 -3.150 -0.095 68 HB VAL 9 HB VAL 9 -2.569 -3.684 -2.305 69 HG11 VAL 9 3HG2 VAL 9 -4.748 -4.794 -2.118 70 HG12 VAL 9 1HG2 VAL 9 -5.211 -3.738 -0.769 71 HG13 VAL 9 2HG2 VAL 9 -3.872 -4.891 -0.573 72 HG21 VAL 9 1HG1 VAL 9 -4.446 -2.879 -3.677 73 HG22 VAL 9 2HG1 VAL 9 -3.349 -1.537 -3.326 74 HG23 VAL 9 3HG1 VAL 9 -4.880 -1.689 -2.428 75 H TYR 10 H TYR 10 -2.760 0.201 -0.967 76 HA TYR 10 HA TYR 10 -0.312 0.628 -2.591 77 HB2 TYR 10 1HB TYR 10 -2.538 2.038 -2.699 78 HB3 TYR 10 2HB TYR 10 -2.045 2.781 -1.187 79 HD1 TYR 10 HD2 TYR 10 -1.195 2.414 -4.817 80 HD2 TYR 10 HD1 TYR 10 -0.211 4.469 -1.165 81 HE1 TYR 10 HE2 TYR 10 0.151 4.035 -6.081 82 HE2 TYR 10 HE1 TYR 10 1.136 6.078 -2.441 83 HH TYR 10 HH TYR 10 1.448 5.835 -5.985 84 H HIS 11 H HIS 11 -1.083 1.159 0.884 85 HA HIS 11 HA HIS 11 1.475 2.505 1.528 86 HB2 HIS 11 1HB HIS 11 -0.786 1.286 3.224 87 HB3 HIS 11 2HB HIS 11 0.715 1.693 3.992 88 HD2 HIS 11 HD2 HIS 11 -1.689 3.685 1.506 89 HE1 HIS 11 HE1 HIS 11 -0.623 6.234 4.610 90 HE2 HIS 11 HE2 HIS 11 -2.047 6.121 2.473 91 H ILE 12 H ILE 12 0.484 -0.932 1.658 92 HA ILE 12 HA ILE 12 2.954 -1.901 2.952 93 HB ILE 12 HB ILE 12 0.909 -3.393 1.210 94 HG12 ILE 12 2HG1 ILE 12 1.338 -3.490 4.272 95 HG13 ILE 12 1HG1 ILE 12 0.128 -2.473 3.487 96 HG21 ILE 12 1HG2 ILE 12 3.079 -4.640 1.093 97 HG22 ILE 12 2HG2 ILE 12 1.902 -5.546 2.035 98 HG23 ILE 12 3HG2 ILE 12 3.196 -4.649 2.871 99 HD11 ILE 12 3HD1 ILE 12 0.126 -5.553 3.422 100 HD12 ILE 12 1HD1 ILE 12 -1.023 -4.513 2.536 101 HD13 ILE 12 2HD1 ILE 12 -0.967 -4.485 4.317 102 H LEU 13 H LEU 13 2.015 -1.651 -0.523 103 HA LEU 13 HA LEU 13 4.595 -2.511 -1.609 104 HB2 LEU 13 2HB LEU 13 2.356 -0.761 -2.825 105 HB3 LEU 13 1HB LEU 13 3.723 -1.277 -3.777 106 HG LEU 13 HG LEU 13 1.773 -3.244 -2.420 107 HD11 LEU 13 1HD1 LEU 13 0.728 -3.534 -4.654 108 HD12 LEU 13 2HD1 LEU 13 0.588 -1.849 -4.126 109 HD13 LEU 13 3HD1 LEU 13 1.798 -2.292 -5.356 110 HD21 LEU 13 3HD2 LEU 13 2.750 -4.950 -3.985 111 HD22 LEU 13 1HD2 LEU 13 3.917 -3.750 -4.595 112 HD23 LEU 13 2HD2 LEU 13 3.995 -4.303 -2.904 113 H LYS 14 H LYS 14 3.361 0.875 -1.042 114 HA LYS 14 HA LYS 14 5.598 2.309 -1.924 115 HB2 LYS 14 2HB LYS 14 3.399 3.208 -1.291 116 HB3 LYS 14 1HB LYS 14 3.744 3.038 0.414 117 HG2 LYS 14 1HG LYS 14 5.531 4.751 -1.439 118 HG3 LYS 14 2HG LYS 14 3.979 5.350 -0.878 119 HD2 LYS 14 1HD LYS 14 4.663 5.118 1.512 120 HD3 LYS 14 2HD LYS 14 6.231 4.474 1.032 121 HE2 LYS 14 1HE LYS 14 6.759 6.639 -0.191 122 HE3 LYS 14 2HE LYS 14 5.192 7.296 0.307 123 HZ1 LYS 14 2HZ LYS 14 7.370 6.428 2.127 124 HZ3 LYS 14 1HZ LYS 14 6.980 7.974 1.766 125 H HIS 15 H HIS 15 5.223 1.034 1.367 126 HA HIS 15 HA HIS 15 7.743 2.128 2.476 127 HB2 HIS 15 2HB HIS 15 5.774 1.592 3.909 128 HB3 HIS 15 1HB HIS 15 5.933 -0.116 3.540 129 HD2 HIS 15 HD2 HIS 15 7.988 -1.468 4.722 130 HE1 HIS 15 HE1 HIS 15 9.121 1.536 7.375 131 HE2 HIS 15 HE2 HIS 15 9.457 -0.967 6.885 132 H ILE 16 H ILE 16 6.911 -1.078 1.201 133 HA ILE 16 HA ILE 16 9.567 -2.288 1.676 134 HB ILE 16 HB ILE 16 7.414 -3.258 -0.283 135 HG12 ILE 16 2HG1 ILE 16 8.060 -4.372 2.540 136 HG13 ILE 16 1HG1 ILE 16 6.795 -3.171 2.302 137 HG21 ILE 16 1HG2 ILE 16 8.594 -5.488 -0.174 138 HG22 ILE 16 2HG2 ILE 16 9.634 -4.245 -0.866 139 HG23 ILE 16 3HG2 ILE 16 9.881 -4.760 0.818 140 HD11 ILE 16 3HD1 ILE 16 5.735 -5.353 2.381 141 HD12 ILE 16 1HD1 ILE 16 5.566 -4.733 0.722 142 HD13 ILE 16 2HD1 ILE 16 6.764 -6.002 1.089 143 H LYS 17 H LYS 17 8.161 -0.769 -1.281 144 HA LYS 17 HA LYS 17 10.464 -1.168 -2.991 145 HB2 LYS 17 1HB LYS 17 8.196 -0.621 -3.834 146 HB3 LYS 17 2HB LYS 17 8.236 0.963 -3.089 147 HG2 LYS 17 2HG LYS 17 8.522 1.121 -5.496 148 HG3 LYS 17 1HG LYS 17 9.934 1.774 -4.696 149 HD2 LYS 17 2HD LYS 17 11.173 -0.438 -5.174 150 HD3 LYS 17 1HD LYS 17 9.720 -1.048 -5.948 151 HE2 LYS 17 2HE LYS 17 11.174 -0.337 -7.721 152 HE3 LYS 17 1HE LYS 17 9.860 0.835 -7.676 153 HZ1 LYS 17 2HZ LYS 17 11.975 1.916 -7.897 154 HZ3 LYS 17 1HZ LYS 17 11.318 2.342 -6.462 155 H ASP 18 H ASP 18 9.662 1.777 -1.022 156 HA ASP 18 HA ASP 18 12.132 3.179 -1.774 157 HB2 ASP 18 2HB ASP 18 11.617 4.868 -0.114 158 HB3 ASP 18 1HB ASP 18 10.261 4.500 -1.141 159 HD2 ASP 18 HD2 ASP 18 8.285 4.620 1.613 160 H GLY 19 H GLY 19 11.526 0.984 0.957 161 HA2 GLY 19 2HA GLY 19 14.113 1.581 2.342 162 HA3 GLY 19 1HA GLY 19 13.000 0.286 2.736 163 H LYS 20 H LYS 20 12.949 -1.585 1.195 164 HA LYS 20 HA LYS 20 15.740 -2.470 0.532 165 HB2 LYS 20 1HB LYS 20 13.031 -3.945 0.418 166 HB3 LYS 20 2HB LYS 20 14.524 -4.702 -0.134 167 HG2 LYS 20 1HG LYS 20 15.556 -4.348 2.150 168 HG3 LYS 20 2HG LYS 20 14.047 -3.670 2.741 169 HD2 LYS 20 1HD LYS 20 14.393 -6.533 1.630 170 HD3 LYS 20 2HD LYS 20 14.446 -6.093 3.332 171 HE2 LYS 20 1HE LYS 20 12.041 -5.255 3.205 172 HE3 LYS 20 2HE LYS 20 11.971 -5.746 1.506 173 HZ1 LYS 20 2HZ LYS 20 12.396 -8.015 2.173 174 HZ3 LYS 20 1HZ LYS 20 11.059 -7.431 2.911 175 HN1 NH2 21 2HN NH2 21 13.685 -2.204 -3.081 176 HN2 NH2 21 1HN NH2 21 12.742 -2.647 -1.571 Start of MODEL 9 1 H1 ACE 1 3HA ACE 1 -17.683 -1.805 -1.207 2 H2 ACE 1 1HA ACE 1 -16.047 -1.938 -1.925 3 H3 ACE 1 2HA ACE 1 -17.084 -3.383 -1.791 4 H ASN 1 H ASN 1 -15.354 -2.130 1.787 5 HA ASN 1 HA ASN 1 -16.566 -0.059 -0.029 6 HB2 ASN 1 1HB ASN 1 -14.874 0.267 2.521 7 HB3 ASN 1 2HB ASN 1 -15.467 1.608 1.575 8 HD21 ASN 1 1HD2 ASN 1 -17.769 2.006 1.506 9 HD22 ASN 1 2HD2 ASN 1 -18.847 1.328 2.827 10 H GLU 2 H GLU 2 -15.544 0.816 -1.700 11 HA GLU 2 HA GLU 2 -13.094 0.170 -2.739 12 HB2 GLU 2 2HB GLU 2 -14.776 2.714 -3.122 13 HB3 GLU 2 1HB GLU 2 -13.397 2.397 -4.123 14 HG2 GLU 2 1HG GLU 2 -15.874 0.561 -3.918 15 HG3 GLU 2 2HG GLU 2 -15.563 1.720 -5.191 16 HE2 GLU 2 HE2 GLU 2 -13.738 1.456 -6.412 17 H VAL 3 H VAL 3 -13.492 2.875 -0.480 18 HA VAL 3 HA VAL 3 -10.796 4.015 -0.916 19 HB VAL 3 HB VAL 3 -12.743 4.452 1.431 20 HG11 VAL 3 1HG1 VAL 3 -10.434 5.148 2.055 21 HG12 VAL 3 2HG1 VAL 3 -11.480 6.566 1.865 22 HG13 VAL 3 3HG1 VAL 3 -10.308 6.145 0.582 23 HG21 VAL 3 3HG2 VAL 3 -13.817 5.222 -0.687 24 HG22 VAL 3 1HG2 VAL 3 -13.381 6.606 0.324 25 HG23 VAL 3 2HG2 VAL 3 -12.380 6.193 -1.096 26 H SER 4 H SER 4 -12.184 2.219 1.812 27 HA SER 4 HA SER 4 -9.821 1.594 3.241 28 HB2 SER 4 2HB SER 4 -10.932 -0.270 4.332 29 HB3 SER 4 1HB SER 4 -12.019 1.101 4.159 30 HG SER 4 HG SER 4 -12.989 -0.864 3.619 31 H GLU 5 H GLU 5 -11.153 -0.693 0.819 32 HA GLU 5 HA GLU 5 -9.018 -2.518 0.733 33 HB2 GLU 5 2HB GLU 5 -9.760 -3.376 -1.399 34 HB3 GLU 5 1HB GLU 5 -11.069 -3.108 -0.283 35 HG2 GLU 5 2HG GLU 5 -11.498 -0.875 -1.603 36 HG3 GLU 5 1HG GLU 5 -10.353 -1.472 -2.805 37 HE2 GLU 5 HE2 GLU 5 -10.873 -3.091 -4.005 38 H ARG 6 H ARG 6 -9.183 0.345 -1.383 39 HA ARG 6 HA ARG 6 -6.602 -0.233 -2.707 40 HB2 ARG 6 1HB ARG 6 -8.581 1.217 -3.657 41 HB3 ARG 6 2HB ARG 6 -8.085 2.503 -2.560 42 HG2 ARG 6 2HG ARG 6 -5.805 2.560 -3.710 43 HG3 ARG 6 1HG ARG 6 -6.363 1.313 -4.843 44 HD2 ARG 6 2HD ARG 6 -8.221 2.854 -5.625 45 HD3 ARG 6 1HD ARG 6 -7.660 4.103 -4.499 46 HH11 ARG 6 2HH2 ARG 6 -8.488 5.035 -6.508 47 HH12 ARG 6 1HH2 ARG 6 -7.812 6.001 -7.914 48 HH21 ARG 6 1HH1 ARG 6 -4.727 4.477 -7.769 49 HH22 ARG 6 2HH1 ARG 6 -5.825 5.704 -8.578 50 H VAL 7 H VAL 7 -7.307 2.154 -0.038 51 HA VAL 7 HA VAL 7 -4.705 3.102 0.349 52 HB VAL 7 HB VAL 7 -6.881 2.584 2.439 53 HG11 VAL 7 1HG1 VAL 7 -5.727 4.241 3.931 54 HG12 VAL 7 2HG1 VAL 7 -4.318 4.257 2.833 55 HG13 VAL 7 3HG1 VAL 7 -4.760 2.775 3.717 56 HG21 VAL 7 3HG2 VAL 7 -7.339 5.022 2.215 57 HG22 VAL 7 1HG2 VAL 7 -7.425 4.289 0.607 58 HG23 VAL 7 2HG2 VAL 7 -5.990 5.220 1.068 59 H HIS 8 H HIS 8 -5.990 0.087 1.946 60 HA HIS 8 HA HIS 8 -3.772 -0.855 3.276 61 HB2 HIS 8 1HB HIS 8 -6.266 -1.813 2.890 62 HB3 HIS 8 2HB HIS 8 -5.521 -2.799 1.660 63 HD2 HIS 8 HD2 HIS 8 -3.003 -3.955 2.708 64 HE1 HIS 8 HE1 HIS 8 -4.868 -4.887 6.319 65 HE2 HIS 8 HE2 HIS 8 -2.812 -5.492 4.892 66 H VAL 9 H VAL 9 -4.535 -1.596 -0.172 67 HA VAL 9 HA VAL 9 -2.103 -3.188 -0.613 68 HB VAL 9 HB VAL 9 -2.698 -3.430 -2.861 69 HG11 VAL 9 3HG2 VAL 9 -4.019 -4.801 -1.270 70 HG12 VAL 9 1HG2 VAL 9 -5.324 -3.594 -1.303 71 HG13 VAL 9 2HG2 VAL 9 -4.909 -4.490 -2.779 72 HG21 VAL 9 1HG1 VAL 9 -4.569 -2.401 -4.091 73 HG22 VAL 9 2HG1 VAL 9 -3.421 -1.150 -3.596 74 HG23 VAL 9 3HG1 VAL 9 -4.942 -1.361 -2.696 75 H TYR 10 H TYR 10 -2.754 0.266 -1.035 76 HA TYR 10 HA TYR 10 -0.327 0.831 -2.648 77 HB2 TYR 10 2HB TYR 10 -2.499 2.319 -2.508 78 HB3 TYR 10 1HB TYR 10 -1.953 2.828 -0.920 79 HD1 TYR 10 HD2 TYR 10 -1.191 2.947 -4.584 80 HD2 TYR 10 HD1 TYR 10 -0.047 4.424 -0.706 81 HE1 TYR 10 HE2 TYR 10 0.194 4.679 -5.643 82 HE2 TYR 10 HE1 TYR 10 1.339 6.145 -1.778 83 HH TYR 10 HH TYR 10 2.051 7.016 -3.692 84 H HIS 11 H HIS 11 -1.021 0.969 0.886 85 HA HIS 11 HA HIS 11 1.615 2.070 1.633 86 HB2 HIS 11 2HB HIS 11 -0.684 0.776 3.214 87 HB3 HIS 11 1HB HIS 11 0.855 0.978 3.993 88 HD2 HIS 11 HD2 HIS 11 -1.636 3.333 1.985 89 HE1 HIS 11 HE1 HIS 11 0.031 5.563 5.073 90 HE2 HIS 11 HE2 HIS 11 -1.692 5.702 3.168 91 H ILE 12 H ILE 12 0.490 -1.311 1.310 92 HA ILE 12 HA ILE 12 2.928 -2.531 2.447 93 HB ILE 12 HB ILE 12 0.853 -3.722 0.519 94 HG12 ILE 12 2HG1 ILE 12 1.243 -4.237 3.544 95 HG13 ILE 12 1HG1 ILE 12 0.070 -3.088 2.895 96 HG21 ILE 12 1HG2 ILE 12 1.794 -5.987 1.062 97 HG22 ILE 12 2HG2 ILE 12 3.089 -5.236 2.030 98 HG23 ILE 12 3HG2 ILE 12 3.007 -4.991 0.268 99 HD11 ILE 12 3HD1 ILE 12 -0.013 -6.129 2.393 100 HD12 ILE 12 1HD1 ILE 12 -1.076 -5.177 3.441 101 HD13 ILE 12 2HD1 ILE 12 -1.134 -4.939 1.676 102 H LEU 13 H LEU 13 1.984 -1.770 -0.953 103 HA LEU 13 HA LEU 13 4.529 -2.564 -2.163 104 HB2 LEU 13 1HB LEU 13 2.362 -0.587 -3.138 105 HB3 LEU 13 2HB LEU 13 3.713 -1.036 -4.151 106 HG LEU 13 HG LEU 13 1.675 -3.074 -3.060 107 HD11 LEU 13 1HD1 LEU 13 1.777 -1.741 -5.841 108 HD12 LEU 13 2HD1 LEU 13 0.666 -3.041 -5.342 109 HD13 LEU 13 3HD1 LEU 13 0.556 -1.444 -4.580 110 HD21 LEU 13 3HD2 LEU 13 3.819 -3.394 -5.270 111 HD22 LEU 13 1HD2 LEU 13 2.601 -4.611 -4.815 112 HD23 LEU 13 2HD2 LEU 13 3.862 -4.152 -3.659 113 H LYS 14 H LYS 14 3.400 0.786 -1.195 114 HA LYS 14 HA LYS 14 5.719 2.208 -1.846 115 HB2 LYS 14 1HB LYS 14 3.491 3.080 -1.065 116 HB3 LYS 14 2HB LYS 14 3.965 2.819 0.597 117 HG2 LYS 14 2HG LYS 14 5.535 4.603 -1.395 118 HG3 LYS 14 1HG LYS 14 4.151 5.180 -0.485 119 HD2 LYS 14 2HD LYS 14 5.321 4.712 1.692 120 HD3 LYS 14 1HD LYS 14 6.748 4.153 0.818 121 HE2 LYS 14 2HE LYS 14 6.996 6.422 -0.279 122 HE3 LYS 14 1HE LYS 14 5.579 7.004 0.609 123 HZ1 LYS 14 2HZ LYS 14 7.647 7.575 1.698 124 HZ3 LYS 14 1HZ LYS 14 8.101 6.009 1.818 125 H HIS 15 H HIS 15 5.217 0.490 1.211 126 HA HIS 15 HA HIS 15 7.694 1.364 2.574 127 HB2 HIS 15 1HB HIS 15 5.686 0.573 3.821 128 HB3 HIS 15 2HB HIS 15 5.865 -1.039 3.148 129 HD2 HIS 15 HD2 HIS 15 7.901 -2.585 4.123 130 HE1 HIS 15 HE1 HIS 15 8.864 -0.151 7.362 131 HE2 HIS 15 HE2 HIS 15 9.260 -2.508 6.411 132 H ILE 16 H ILE 16 6.983 -1.457 0.558 133 HA ILE 16 HA ILE 16 9.586 -2.798 1.028 134 HB ILE 16 HB ILE 16 7.599 -3.355 -1.241 135 HG12 ILE 16 1HG1 ILE 16 8.008 -4.985 1.362 136 HG13 ILE 16 2HG1 ILE 16 6.773 -3.737 1.259 137 HG21 ILE 16 1HG2 ILE 16 9.981 -5.056 -0.236 138 HG22 ILE 16 2HG2 ILE 16 8.781 -5.575 -1.447 139 HG23 ILE 16 3HG2 ILE 16 9.869 -4.235 -1.809 140 HD11 ILE 16 3HD1 ILE 16 6.813 -6.264 -0.494 141 HD12 ILE 16 1HD1 ILE 16 5.705 -5.875 0.838 142 HD13 ILE 16 2HD1 ILE 16 5.648 -4.923 -0.662 143 H LYS 17 H LYS 17 8.401 -0.862 -1.826 144 HA LYS 17 HA LYS 17 11.037 -0.885 -3.135 145 HB2 LYS 17 2HB LYS 17 10.157 0.587 -4.802 146 HB3 LYS 17 1HB LYS 17 9.017 -0.689 -4.453 147 HG2 LYS 17 1HG LYS 17 7.696 1.022 -2.998 148 HG3 LYS 17 2HG LYS 17 8.790 2.265 -3.586 149 HD2 LYS 17 1HD LYS 17 8.119 1.783 -5.957 150 HD3 LYS 17 2HD LYS 17 7.067 0.471 -5.416 151 HE2 LYS 17 1HE LYS 17 5.635 2.099 -4.131 152 HE3 LYS 17 2HE LYS 17 6.698 3.436 -4.600 153 HZ1 LYS 17 2HZ LYS 17 6.157 2.952 -6.923 154 HZ3 LYS 17 1HZ LYS 17 5.178 1.719 -6.486 155 H ASP 18 H ASP 18 9.538 1.589 -1.030 156 HA ASP 18 HA ASP 18 11.705 3.559 -1.385 157 HB2 ASP 18 2HB ASP 18 9.320 4.101 -0.698 158 HB3 ASP 18 1HB ASP 18 9.619 3.401 0.881 159 HD2 ASP 18 HD2 ASP 18 10.854 4.425 2.235 160 H GLY 19 H GLY 19 11.024 1.252 1.316 161 HA2 GLY 19 2HA GLY 19 13.447 1.904 2.873 162 HA3 GLY 19 1HA GLY 19 12.415 0.511 3.116 163 H LYS 20 H LYS 20 12.648 -1.224 1.299 164 HA LYS 20 HA LYS 20 15.538 -2.004 1.194 165 HB2 LYS 20 1HB LYS 20 12.978 -3.476 0.292 166 HB3 LYS 20 2HB LYS 20 14.582 -4.145 0.008 167 HG2 LYS 20 1HG LYS 20 15.058 -4.133 2.491 168 HG3 LYS 20 2HG LYS 20 13.483 -3.419 2.793 169 HD2 LYS 20 2HD LYS 20 13.241 -5.725 3.276 170 HD3 LYS 20 1HD LYS 20 12.350 -5.450 1.785 171 HE2 LYS 20 2HE LYS 20 14.299 -6.436 0.455 172 HE3 LYS 20 1HE LYS 20 15.201 -6.670 1.959 173 HZ1 LYS 20 2HZ LYS 20 13.468 -8.157 2.722 174 HZ3 LYS 20 1HZ LYS 20 14.095 -8.673 1.303 175 HN1 NH2 21 2HN NH2 21 14.384 -1.320 -2.749 176 HN2 NH2 21 1HN NH2 21 13.118 -1.910 -1.560 Start of MODEL 10 1 H1 ACE 1 3HA ACE 1 -17.701 -1.956 -1.194 2 H2 ACE 1 1HA ACE 1 -16.119 -2.039 -2.032 3 H3 ACE 1 2HA ACE 1 -17.154 -3.489 -1.929 4 H ASN 1 H ASN 1 -15.176 -2.496 1.601 5 HA ASN 1 HA ASN 1 -16.490 -0.298 -0.004 6 HB2 ASN 1 1HB ASN 1 -14.736 -0.165 2.524 7 HB3 ASN 1 2HB ASN 1 -15.368 1.242 1.705 8 HD21 ASN 1 1HD2 ASN 1 -17.671 1.623 1.729 9 HD22 ASN 1 2HD2 ASN 1 -18.711 0.829 3.016 10 H GLU 2 H GLU 2 -15.513 0.491 -1.715 11 HA GLU 2 HA GLU 2 -13.020 -0.017 -2.755 12 HB2 GLU 2 1HB GLU 2 -15.134 1.236 -3.769 13 HB3 GLU 2 2HB GLU 2 -14.333 2.714 -3.297 14 HG2 GLU 2 2HG GLU 2 -13.168 0.549 -5.185 15 HG3 GLU 2 1HG GLU 2 -14.055 1.961 -5.715 16 HE2 GLU 2 HE2 GLU 2 -10.175 2.186 -5.244 17 H VAL 3 H VAL 3 -13.549 2.716 -0.544 18 HA VAL 3 HA VAL 3 -10.871 3.911 -0.908 19 HB VAL 3 HB VAL 3 -12.890 4.324 1.382 20 HG11 VAL 3 3HG2 VAL 3 -11.695 6.477 1.821 21 HG12 VAL 3 1HG2 VAL 3 -10.617 5.090 2.055 22 HG13 VAL 3 2HG2 VAL 3 -10.479 6.071 0.574 23 HG21 VAL 3 1HG1 VAL 3 -13.555 6.449 0.235 24 HG22 VAL 3 2HG1 VAL 3 -13.930 5.044 -0.769 25 HG23 VAL 3 3HG1 VAL 3 -12.509 6.046 -1.156 26 H SER 4 H SER 4 -12.283 2.105 1.795 27 HA SER 4 HA SER 4 -9.960 1.554 3.315 28 HB2 SER 4 1HB SER 4 -12.282 1.000 4.026 29 HB3 SER 4 2HB SER 4 -12.293 -0.415 2.967 30 HG SER 4 HG SER 4 -10.466 -1.172 4.131 31 H GLU 5 H GLU 5 -11.173 -0.793 0.889 32 HA GLU 5 HA GLU 5 -8.984 -2.566 0.875 33 HB2 GLU 5 2HB GLU 5 -9.690 -3.516 -1.220 34 HB3 GLU 5 1HB GLU 5 -11.018 -3.238 -0.131 35 HG2 GLU 5 2HG GLU 5 -11.464 -1.064 -1.569 36 HG3 GLU 5 1HG GLU 5 -10.305 -1.718 -2.725 37 HE2 GLU 5 HE2 GLU 5 -12.392 -4.176 -3.955 38 H ARG 6 H ARG 6 -9.244 0.194 -1.351 39 HA ARG 6 HA ARG 6 -6.663 -0.341 -2.672 40 HB2 ARG 6 1HB ARG 6 -8.718 0.972 -3.652 41 HB3 ARG 6 2HB ARG 6 -8.260 2.336 -2.636 42 HG2 ARG 6 2HG ARG 6 -6.033 2.474 -3.838 43 HG3 ARG 6 1HG ARG 6 -6.510 1.117 -4.878 44 HD2 ARG 6 1HD ARG 6 -8.487 2.450 -5.729 45 HD3 ARG 6 2HD ARG 6 -8.031 3.809 -4.688 46 HH11 ARG 6 2HH2 ARG 6 -8.981 4.477 -6.775 47 HH12 ARG 6 1HH2 ARG 6 -8.418 5.399 -8.258 48 HH21 ARG 6 2HH1 ARG 6 -5.179 4.250 -8.018 49 HH22 ARG 6 1HH1 ARG 6 -6.409 5.277 -8.912 50 H VAL 7 H VAL 7 -7.411 2.169 -0.120 51 HA VAL 7 HA VAL 7 -4.825 3.198 0.167 52 HB VAL 7 HB VAL 7 -6.956 2.766 2.322 53 HG11 VAL 7 1HG1 VAL 7 -4.428 4.522 2.558 54 HG12 VAL 7 2HG1 VAL 7 -4.819 3.093 3.546 55 HG13 VAL 7 3HG1 VAL 7 -5.819 4.547 3.678 56 HG21 VAL 7 3HG2 VAL 7 -6.156 5.325 0.762 57 HG22 VAL 7 1HG2 VAL 7 -7.577 4.333 0.394 58 HG23 VAL 7 2HG2 VAL 7 -7.478 5.174 1.947 59 H HIS 8 H HIS 8 -6.030 0.250 1.943 60 HA HIS 8 HA HIS 8 -3.789 -0.563 3.318 61 HB2 HIS 8 2HB HIS 8 -6.259 -1.601 2.987 62 HB3 HIS 8 1HB HIS 8 -5.490 -2.633 1.811 63 HD2 HIS 8 HD2 HIS 8 -2.979 -3.704 2.888 64 HE1 HIS 8 HE1 HIS 8 -4.763 -4.427 6.587 65 HE2 HIS 8 HE2 HIS 8 -2.730 -5.105 5.159 66 H VAL 9 H VAL 9 -4.530 -1.513 -0.086 67 HA VAL 9 HA VAL 9 -2.042 -3.047 -0.445 68 HB VAL 9 HB VAL 9 -2.646 -3.442 -2.670 69 HG11 VAL 9 1HG1 VAL 9 -5.269 -3.577 -1.107 70 HG12 VAL 9 2HG1 VAL 9 -3.937 -4.750 -0.999 71 HG13 VAL 9 3HG1 VAL 9 -4.827 -4.548 -2.526 72 HG21 VAL 9 3HG2 VAL 9 -3.400 -1.265 -3.573 73 HG22 VAL 9 1HG2 VAL 9 -4.876 -1.374 -2.588 74 HG23 VAL 9 2HG2 VAL 9 -4.600 -2.522 -3.917 75 H TYR 10 H TYR 10 -2.816 0.346 -1.028 76 HA TYR 10 HA TYR 10 -0.444 0.955 -2.698 77 HB2 TYR 10 2HB TYR 10 -2.697 2.326 -2.529 78 HB3 TYR 10 1HB TYR 10 -2.118 2.928 -0.986 79 HD1 TYR 10 HD1 TYR 10 -1.408 2.849 -4.679 80 HD2 TYR 10 HD2 TYR 10 -0.460 4.745 -0.933 81 HE1 TYR 10 HE1 TYR 10 -0.281 4.674 -5.879 82 HE2 TYR 10 HE2 TYR 10 0.656 6.566 -2.145 83 HH TYR 10 HH TYR 10 1.217 7.394 -4.128 84 H HIS 11 H HIS 11 -1.078 1.167 0.834 85 HA HIS 11 HA HIS 11 1.528 2.397 1.512 86 HB2 HIS 11 2HB HIS 11 -0.725 1.101 3.162 87 HB3 HIS 11 1HB HIS 11 0.807 1.398 3.922 88 HD2 HIS 11 HD2 HIS 11 -1.768 3.563 1.805 89 HE1 HIS 11 HE1 HIS 11 -0.218 5.986 4.807 90 HE2 HIS 11 HE2 HIS 11 -1.930 5.975 2.888 91 H ILE 12 H ILE 12 0.462 -1.019 1.349 92 HA ILE 12 HA ILE 12 2.921 -2.160 2.513 93 HB ILE 12 HB ILE 12 0.851 -3.437 0.635 94 HG12 ILE 12 2HG1 ILE 12 1.289 -3.857 3.670 95 HG13 ILE 12 1HG1 ILE 12 0.087 -2.751 3.001 96 HG21 ILE 12 1HG2 ILE 12 1.824 -5.678 1.231 97 HG22 ILE 12 2HG2 ILE 12 3.009 -4.691 0.387 98 HG23 ILE 12 3HG2 ILE 12 3.126 -4.884 2.153 99 HD11 ILE 12 3HD1 ILE 12 -1.096 -4.667 1.856 100 HD12 ILE 12 1HD1 ILE 12 0.054 -5.808 2.605 101 HD13 ILE 12 2HD1 ILE 12 -1.016 -4.840 3.628 102 H LEU 13 H LEU 13 1.976 -1.498 -0.905 103 HA LEU 13 HA LEU 13 4.506 -2.325 -2.105 104 HB2 LEU 13 2HB LEU 13 2.390 -0.312 -3.108 105 HB3 LEU 13 1HB LEU 13 3.722 -0.820 -4.118 106 HG LEU 13 HG LEU 13 1.640 -2.785 -2.973 107 HD11 LEU 13 1HD1 LEU 13 0.569 -2.747 -5.212 108 HD12 LEU 13 2HD1 LEU 13 0.542 -1.129 -4.490 109 HD13 LEU 13 3HD1 LEU 13 1.713 -1.503 -5.779 110 HD21 LEU 13 3HD2 LEU 13 2.491 -4.360 -4.734 111 HD22 LEU 13 1HD2 LEU 13 3.781 -3.929 -3.600 112 HD23 LEU 13 2HD2 LEU 13 3.736 -3.181 -5.215 113 H LYS 14 H LYS 14 3.429 1.073 -1.218 114 HA LYS 14 HA LYS 14 5.817 2.417 -1.825 115 HB2 LYS 14 2HB LYS 14 3.749 2.969 0.353 116 HB3 LYS 14 1HB LYS 14 5.107 4.040 0.140 117 HG2 LYS 14 2HG LYS 14 3.169 3.380 -2.160 118 HG3 LYS 14 1HG LYS 14 2.948 4.713 -1.036 119 HD2 LYS 14 2HD LYS 14 5.146 5.724 -1.716 120 HD3 LYS 14 1HD LYS 14 5.440 4.389 -2.828 121 HE2 LYS 14 1HE LYS 14 3.329 5.027 -4.125 122 HE3 LYS 14 2HE LYS 14 3.109 6.405 -3.034 123 HZ1 LYS 14 2HZ LYS 14 4.250 7.011 -5.061 124 HZ3 LYS 14 1HZ LYS 14 5.454 5.940 -4.789 125 H HIS 15 H HIS 15 5.240 0.682 1.200 126 HA HIS 15 HA HIS 15 7.708 1.584 2.588 127 HB2 HIS 15 1HB HIS 15 5.657 0.868 3.823 128 HB3 HIS 15 2HB HIS 15 5.835 -0.771 3.217 129 HD2 HIS 15 HD2 HIS 15 7.805 -2.304 4.307 130 HE1 HIS 15 HE1 HIS 15 8.843 0.289 7.395 131 HE2 HIS 15 HE2 HIS 15 9.174 -2.129 6.582 132 H ILE 16 H ILE 16 6.918 -1.326 0.715 133 HA ILE 16 HA ILE 16 9.499 -2.683 1.212 134 HB ILE 16 HB ILE 16 7.477 -3.318 -1.004 135 HG12 ILE 16 1HG1 ILE 16 7.874 -4.806 1.686 136 HG13 ILE 16 2HG1 ILE 16 6.661 -3.544 1.517 137 HG21 ILE 16 1HG2 ILE 16 9.827 -5.022 0.071 138 HG22 ILE 16 2HG2 ILE 16 9.719 -4.286 -1.544 139 HG23 ILE 16 3HG2 ILE 16 8.603 -5.576 -1.099 140 HD11 ILE 16 3HD1 ILE 16 6.647 -6.175 -0.080 141 HD12 ILE 16 1HD1 ILE 16 5.506 -4.825 -0.328 142 HD13 ILE 16 2HD1 ILE 16 5.553 -5.684 1.229 143 H LYS 17 H LYS 17 8.334 -0.876 -1.736 144 HA LYS 17 HA LYS 17 10.919 -1.088 -3.094 145 HB2 LYS 17 2HB LYS 17 10.102 0.354 -4.799 146 HB3 LYS 17 1HB LYS 17 8.861 -0.788 -4.349 147 HG2 LYS 17 2HG LYS 17 7.761 1.122 -2.948 148 HG3 LYS 17 1HG LYS 17 8.945 2.216 -3.646 149 HD2 LYS 17 1HD LYS 17 8.150 1.667 -5.962 150 HD3 LYS 17 2HD LYS 17 6.998 0.493 -5.315 151 HE2 LYS 17 2HE LYS 17 5.765 2.314 -4.096 152 HE3 LYS 17 1HE LYS 17 6.934 3.519 -4.662 153 HZ1 LYS 17 2HZ LYS 17 4.986 3.505 -6.028 154 HZ3 LYS 17 1HZ LYS 17 6.270 3.037 -6.925 155 H ASP 18 H ASP 18 9.702 1.523 -0.981 156 HA ASP 18 HA ASP 18 11.991 3.322 -1.507 157 HB2 ASP 18 2HB ASP 18 9.696 4.086 -0.739 158 HB3 ASP 18 1HB ASP 18 10.004 3.397 0.844 159 HD2 ASP 18 HD2 ASP 18 11.731 6.853 -0.391 160 H GLY 19 H GLY 19 11.246 1.175 1.313 161 HA2 GLY 19 1HA GLY 19 13.790 1.668 2.727 162 HA3 GLY 19 2HA GLY 19 12.659 0.377 3.071 163 H LYS 20 H LYS 20 12.665 -1.448 1.359 164 HA LYS 20 HA LYS 20 15.450 -2.489 1.140 165 HB2 LYS 20 1HB LYS 20 12.731 -3.714 0.334 166 HB3 LYS 20 2HB LYS 20 14.252 -4.547 0.027 167 HG2 LYS 20 2HG LYS 20 14.790 -4.547 2.493 168 HG3 LYS 20 1HG LYS 20 13.311 -3.660 2.823 169 HD2 LYS 20 2HD LYS 20 12.836 -5.920 3.357 170 HD3 LYS 20 1HD LYS 20 11.933 -5.570 1.889 171 HE2 LYS 20 2HE LYS 20 13.718 -6.784 0.519 172 HE3 LYS 20 1HE LYS 20 14.637 -7.095 1.999 173 HZ1 LYS 20 2HZ LYS 20 11.893 -8.066 1.417 174 HZ3 LYS 20 1HZ LYS 20 13.260 -8.960 1.356 175 HN1 NH2 21 2HN NH2 21 14.250 -1.754 -2.782 176 HN2 NH2 21 1HN NH2 21 12.964 -2.163 -1.538 Start of MODEL 11 1 H1 ACE 1 3HA ACE 1 -16.644 -4.812 -0.804 2 H2 ACE 1 1HA ACE 1 -15.150 -4.587 0.138 3 H3 ACE 1 2HA ACE 1 -16.745 -4.437 0.933 4 H ASN 1 H ASN 1 -15.332 -2.394 1.451 5 HA ASN 1 HA ASN 1 -16.508 -0.094 -0.084 6 HB2 ASN 1 1HB ASN 1 -16.510 -0.186 2.431 7 HB3 ASN 1 2HB ASN 1 -14.763 -0.090 2.461 8 HD21 ASN 1 1HD2 ASN 1 -13.929 1.982 2.524 9 HD22 ASN 1 2HD2 ASN 1 -14.909 3.505 2.229 10 H GLU 2 H GLU 2 -15.480 0.642 -1.794 11 HA GLU 2 HA GLU 2 -12.984 0.096 -2.801 12 HB2 GLU 2 1HB GLU 2 -15.057 1.393 -3.838 13 HB3 GLU 2 2HB GLU 2 -14.247 2.855 -3.333 14 HG2 GLU 2 1HG GLU 2 -13.067 0.704 -5.226 15 HG3 GLU 2 2HG GLU 2 -13.941 2.124 -5.756 16 HE2 GLU 2 HE2 GLU 2 -10.069 2.336 -5.226 17 H VAL 3 H VAL 3 -13.475 2.844 -0.594 18 HA VAL 3 HA VAL 3 -10.759 3.957 -0.926 19 HB VAL 3 HB VAL 3 -12.770 4.439 1.356 20 HG11 VAL 3 3HG2 VAL 3 -10.479 5.151 2.014 21 HG12 VAL 3 1HG2 VAL 3 -10.318 6.110 0.521 22 HG13 VAL 3 2HG2 VAL 3 -11.518 6.565 1.766 23 HG21 VAL 3 1HG1 VAL 3 -12.363 6.113 -1.206 24 HG22 VAL 3 2HG1 VAL 3 -13.382 6.574 0.188 25 HG23 VAL 3 3HG1 VAL 3 -13.810 5.163 -0.787 26 H SER 4 H SER 4 -12.249 2.176 1.750 27 HA SER 4 HA SER 4 -9.964 1.564 3.311 28 HB2 SER 4 1HB SER 4 -12.342 -0.337 2.895 29 HB3 SER 4 2HB SER 4 -11.147 -0.463 4.188 30 HG SER 4 HG SER 4 -12.986 0.675 4.812 31 H GLU 5 H GLU 5 -11.188 -0.743 0.859 32 HA GLU 5 HA GLU 5 -9.035 -2.556 0.862 33 HB2 GLU 5 2HB GLU 5 -9.742 -3.479 -1.253 34 HB3 GLU 5 1HB GLU 5 -11.066 -3.191 -0.161 35 HG2 GLU 5 2HG GLU 5 -11.488 -1.002 -1.574 36 HG3 GLU 5 1HG GLU 5 -10.330 -1.649 -2.736 37 HE2 GLU 5 HE2 GLU 5 -10.778 -3.473 -3.738 38 H ARG 6 H ARG 6 -9.214 0.219 -1.354 39 HA ARG 6 HA ARG 6 -6.627 -0.378 -2.653 40 HB2 ARG 6 1HB ARG 6 -8.643 0.974 -3.664 41 HB3 ARG 6 2HB ARG 6 -8.172 2.331 -2.643 42 HG2 ARG 6 1HG ARG 6 -5.926 2.423 -3.813 43 HG3 ARG 6 2HG ARG 6 -6.414 1.074 -4.859 44 HD2 ARG 6 1HD ARG 6 -8.350 2.443 -5.742 45 HD3 ARG 6 2HD ARG 6 -7.888 3.794 -4.693 46 HH11 ARG 6 1HH1 ARG 6 -8.791 4.481 -6.793 47 HH12 ARG 6 2HH1 ARG 6 -8.187 5.394 -8.266 48 HH21 ARG 6 1HH2 ARG 6 -4.975 4.184 -7.976 49 HH22 ARG 6 2HH2 ARG 6 -6.170 5.235 -8.888 50 H VAL 7 H VAL 7 -7.355 2.156 -0.118 51 HA VAL 7 HA VAL 7 -4.753 3.129 0.196 52 HB VAL 7 HB VAL 7 -6.907 2.750 2.336 53 HG11 VAL 7 1HG1 VAL 7 -5.736 4.517 3.688 54 HG12 VAL 7 2HG1 VAL 7 -4.768 3.041 3.565 55 HG13 VAL 7 3HG1 VAL 7 -4.346 4.455 2.568 56 HG21 VAL 7 3HG2 VAL 7 -7.380 5.166 1.947 57 HG22 VAL 7 1HG2 VAL 7 -7.488 4.319 0.397 58 HG23 VAL 7 2HG2 VAL 7 -6.050 5.285 0.768 59 H HIS 8 H HIS 8 -6.037 0.209 1.964 60 HA HIS 8 HA HIS 8 -3.830 -0.647 3.368 61 HB2 HIS 8 1HB HIS 8 -6.314 -1.636 3.006 62 HB3 HIS 8 2HB HIS 8 -5.555 -2.677 1.832 63 HD2 HIS 8 HD2 HIS 8 -3.063 -3.798 2.946 64 HE1 HIS 8 HE1 HIS 8 -4.952 -4.546 6.588 65 HE2 HIS 8 HE2 HIS 8 -2.896 -5.235 5.200 66 H VAL 9 H VAL 9 -4.548 -1.567 -0.044 67 HA VAL 9 HA VAL 9 -2.097 -3.160 -0.382 68 HB VAL 9 HB VAL 9 -2.676 -3.525 -2.619 69 HG11 VAL 9 3HG2 VAL 9 -4.873 -4.609 -2.492 70 HG12 VAL 9 1HG2 VAL 9 -5.307 -3.644 -1.066 71 HG13 VAL 9 2HG2 VAL 9 -3.987 -4.830 -0.965 72 HG21 VAL 9 1HG1 VAL 9 -4.550 -2.593 -3.912 73 HG22 VAL 9 2HG1 VAL 9 -3.427 -1.298 -3.477 74 HG23 VAL 9 3HG1 VAL 9 -4.953 -1.487 -2.578 75 H TYR 10 H TYR 10 -2.791 0.255 -1.002 76 HA TYR 10 HA TYR 10 -0.353 0.764 -2.618 77 HB2 TYR 10 2HB TYR 10 -2.550 2.219 -2.599 78 HB3 TYR 10 1HB TYR 10 -2.040 2.830 -1.035 79 HD1 TYR 10 HD2 TYR 10 -1.155 2.701 -4.683 80 HD2 TYR 10 HD1 TYR 10 -0.242 4.527 -0.893 81 HE1 TYR 10 HE2 TYR 10 0.200 4.405 -5.821 82 HE2 TYR 10 HE1 TYR 10 1.107 6.225 -2.046 83 HH TYR 10 HH TYR 10 1.482 6.204 -5.591 84 H HIS 11 H HIS 11 -1.082 1.055 0.894 85 HA HIS 11 HA HIS 11 1.513 2.291 1.607 86 HB2 HIS 11 2HB HIS 11 -0.766 1.013 3.233 87 HB3 HIS 11 1HB HIS 11 0.753 1.324 4.014 88 HD2 HIS 11 HD2 HIS 11 -1.642 3.537 1.712 89 HE1 HIS 11 HE1 HIS 11 -0.444 5.853 4.948 90 HE2 HIS 11 HE2 HIS 11 -1.918 5.912 2.842 91 H ILE 12 H ILE 12 0.445 -1.124 1.486 92 HA ILE 12 HA ILE 12 2.893 -2.240 2.697 93 HB ILE 12 HB ILE 12 0.844 -3.571 0.832 94 HG12 ILE 12 1HG1 ILE 12 1.212 -3.868 3.890 95 HG13 ILE 12 2HG1 ILE 12 0.018 -2.803 3.144 96 HG21 ILE 12 1HG2 ILE 12 1.805 -5.786 1.522 97 HG22 ILE 12 2HG2 ILE 12 3.013 -4.827 0.678 98 HG23 ILE 12 3HG2 ILE 12 3.083 -4.962 2.452 99 HD11 ILE 12 3HD1 ILE 12 -1.124 -4.770 2.056 100 HD12 ILE 12 1HD1 ILE 12 -1.086 -4.865 3.835 101 HD13 ILE 12 2HD1 ILE 12 0.012 -5.872 2.881 102 H LEU 13 H LEU 13 1.960 -1.696 -0.747 103 HA LEU 13 HA LEU 13 4.514 -2.531 -1.904 104 HB2 LEU 13 1HB LEU 13 2.338 -0.620 -2.982 105 HB3 LEU 13 2HB LEU 13 3.691 -1.113 -3.970 106 HG LEU 13 HG LEU 13 1.678 -3.114 -2.770 107 HD11 LEU 13 1HD1 LEU 13 0.523 -1.558 -4.342 108 HD12 LEU 13 2HD1 LEU 13 1.725 -1.905 -5.610 109 HD13 LEU 13 3HD1 LEU 13 0.632 -3.189 -5.031 110 HD21 LEU 13 3HD2 LEU 13 3.872 -4.188 -3.352 111 HD22 LEU 13 1HD2 LEU 13 2.600 -4.717 -4.465 112 HD23 LEU 13 2HD2 LEU 13 3.794 -3.506 -4.995 113 H LYS 14 H LYS 14 3.351 0.844 -1.105 114 HA LYS 14 HA LYS 14 5.622 2.299 -1.848 115 HB2 LYS 14 1HB LYS 14 3.405 3.172 -1.085 116 HB3 LYS 14 2HB LYS 14 3.855 2.872 0.589 117 HG2 LYS 14 2HG LYS 14 5.773 4.523 0.333 118 HG3 LYS 14 1HG LYS 14 5.335 4.765 -1.360 119 HD2 LYS 14 2HD LYS 14 3.054 5.598 -0.645 120 HD3 LYS 14 1HD LYS 14 3.481 5.387 1.044 121 HE2 LYS 14 1HE LYS 14 4.952 7.285 -0.921 122 HE3 LYS 14 2HE LYS 14 3.650 7.775 0.159 123 HZ1 LYS 14 2HZ LYS 14 6.268 6.689 1.024 124 HZ3 LYS 14 1HZ LYS 14 5.810 8.257 1.081 125 H HIS 15 H HIS 15 5.237 0.664 1.269 126 HA HIS 15 HA HIS 15 7.752 1.647 2.506 127 HB2 HIS 15 2HB HIS 15 5.771 0.949 3.860 128 HB3 HIS 15 1HB HIS 15 5.940 -0.707 3.303 129 HD2 HIS 15 HD2 HIS 15 8.011 -2.172 4.332 130 HE1 HIS 15 HE1 HIS 15 9.069 0.506 7.341 131 HE2 HIS 15 HE2 HIS 15 9.443 -1.917 6.560 132 H ILE 16 H ILE 16 6.945 -1.323 0.741 133 HA ILE 16 HA ILE 16 9.533 -2.661 1.220 134 HB ILE 16 HB ILE 16 7.487 -3.329 -0.965 135 HG12 ILE 16 1HG1 ILE 16 7.927 -4.788 1.734 136 HG13 ILE 16 2HG1 ILE 16 6.713 -3.526 1.574 137 HG21 ILE 16 1HG2 ILE 16 9.858 -5.009 0.101 138 HG22 ILE 16 2HG2 ILE 16 8.620 -5.585 -1.044 139 HG23 ILE 16 3HG2 ILE 16 9.724 -4.296 -1.523 140 HD11 ILE 16 3HD1 ILE 16 6.670 -6.170 0.000 141 HD12 ILE 16 1HD1 ILE 16 5.598 -5.668 1.324 142 HD13 ILE 16 2HD1 ILE 16 5.525 -4.822 -0.240 143 H LYS 17 H LYS 17 8.347 -0.909 -1.759 144 HA LYS 17 HA LYS 17 10.966 -1.102 -3.078 145 HB2 LYS 17 2HB LYS 17 10.163 0.301 -4.826 146 HB3 LYS 17 1HB LYS 17 8.968 -0.905 -4.420 147 HG2 LYS 17 2HG LYS 17 7.623 0.874 -3.173 148 HG3 LYS 17 1HG LYS 17 8.822 2.078 -3.624 149 HD2 LYS 17 1HD LYS 17 8.400 1.674 -6.046 150 HD3 LYS 17 2HD LYS 17 7.250 0.396 -5.694 151 HE2 LYS 17 2HE LYS 17 6.865 3.337 -4.786 152 HE3 LYS 17 1HE LYS 17 6.277 2.700 -6.320 153 HZ1 LYS 17 2HZ LYS 17 4.917 1.118 -5.143 154 HZ3 LYS 17 1HZ LYS 17 4.557 2.647 -4.691 155 H ASP 18 H ASP 18 9.638 1.506 -1.033 156 HA ASP 18 HA ASP 18 11.843 3.391 -1.586 157 HB2 ASP 18 2HB ASP 18 9.529 4.060 -0.793 158 HB3 ASP 18 1HB ASP 18 9.882 3.390 0.789 159 HD2 ASP 18 HD2 ASP 18 11.449 6.913 -0.474 160 H GLY 19 H GLY 19 11.232 1.230 1.253 161 HA2 GLY 19 2HA GLY 19 13.777 1.840 2.624 162 HA3 GLY 19 1HA GLY 19 12.701 0.511 3.001 163 H LYS 20 H LYS 20 12.741 -1.323 1.288 164 HA LYS 20 HA LYS 20 15.572 -2.246 1.014 165 HB2 LYS 20 2HB LYS 20 12.890 -3.618 0.336 166 HB3 LYS 20 1HB LYS 20 14.439 -4.385 -0.010 167 HG2 LYS 20 1HG LYS 20 15.070 -4.266 2.429 168 HG3 LYS 20 2HG LYS 20 13.520 -3.511 2.803 169 HD2 LYS 20 1HD LYS 20 12.307 -5.534 1.900 170 HD3 LYS 20 2HD LYS 20 13.836 -6.318 1.534 171 HE2 LYS 20 2HE LYS 20 12.930 -5.475 4.379 172 HE3 LYS 20 1HE LYS 20 12.703 -7.080 3.690 173 HZ1 LYS 20 2HZ LYS 20 14.654 -6.967 5.078 174 HZ3 LYS 20 1HZ LYS 20 15.324 -5.784 4.171 175 HN1 NH2 21 2HN NH2 21 14.195 -1.664 -2.874 176 HN2 NH2 21 1HN NH2 21 12.982 -2.135 -1.580 Start of MODEL 12 1 H1 ACE 1 3HA ACE 1 -16.230 -4.403 1.511 2 H2 ACE 1 1HA ACE 1 -15.666 -5.168 0.006 3 H3 ACE 1 2HA ACE 1 -14.489 -4.409 1.104 4 H ASN 1 H ASN 1 -15.274 -2.047 1.668 5 HA ASN 1 HA ASN 1 -16.407 -0.507 -0.641 6 HB2 ASN 1 1HB ASN 1 -16.510 1.404 0.670 7 HB3 ASN 1 2HB ASN 1 -17.110 0.073 1.611 8 HD21 ASN 1 1HD2 ASN 1 -14.773 2.553 1.430 9 HD22 ASN 1 2HD2 ASN 1 -13.839 2.107 2.936 10 H GLU 2 H GLU 2 -15.389 0.761 -2.016 11 HA GLU 2 HA GLU 2 -12.844 0.332 -2.953 12 HB2 GLU 2 1HB GLU 2 -14.839 1.645 -4.050 13 HB3 GLU 2 2HB GLU 2 -14.235 3.072 -3.233 14 HG2 GLU 2 1HG GLU 2 -12.028 2.845 -4.500 15 HG3 GLU 2 2HG GLU 2 -12.631 1.390 -5.284 16 HE2 GLU 2 HE2 GLU 2 -14.711 3.035 -7.511 17 H VAL 3 H VAL 3 -13.442 2.856 -0.523 18 HA VAL 3 HA VAL 3 -10.738 4.033 -0.686 19 HB VAL 3 HB VAL 3 -12.811 4.278 1.579 20 HG11 VAL 3 3HG2 VAL 3 -11.609 6.380 2.207 21 HG12 VAL 3 1HG2 VAL 3 -10.371 6.058 0.957 22 HG13 VAL 3 2HG2 VAL 3 -10.550 4.967 2.356 23 HG21 VAL 3 1HG1 VAL 3 -12.374 6.183 -0.811 24 HG22 VAL 3 2HG1 VAL 3 -13.812 5.174 -0.518 25 HG23 VAL 3 3HG1 VAL 3 -13.435 6.498 0.592 26 H SER 4 H SER 4 -12.258 1.988 1.771 27 HA SER 4 HA SER 4 -9.995 1.297 3.338 28 HB2 SER 4 1HB SER 4 -12.336 0.700 3.907 29 HB3 SER 4 2HB SER 4 -12.323 -0.605 2.715 30 HG SER 4 HG SER 4 -10.570 -0.306 4.932 31 H GLU 5 H GLU 5 -11.135 -0.815 0.679 32 HA GLU 5 HA GLU 5 -8.955 -2.596 0.566 33 HB2 GLU 5 1HB GLU 5 -9.614 -3.338 -1.637 34 HB3 GLU 5 2HB GLU 5 -10.957 -3.169 -0.539 35 HG2 GLU 5 2HG GLU 5 -11.420 -0.878 -1.740 36 HG3 GLU 5 1HG GLU 5 -10.225 -1.368 -2.942 37 HE2 GLU 5 HE2 GLU 5 -12.213 -3.768 -4.449 38 H ARG 6 H ARG 6 -9.143 0.355 -1.408 39 HA ARG 6 HA ARG 6 -6.535 -0.096 -2.722 40 HB2 ARG 6 1HB ARG 6 -8.578 1.297 -3.619 41 HB3 ARG 6 2HB ARG 6 -8.116 2.582 -2.507 42 HG2 ARG 6 2HG ARG 6 -5.877 2.774 -3.667 43 HG3 ARG 6 1HG ARG 6 -6.342 1.516 -4.819 44 HD2 ARG 6 1HD ARG 6 -7.844 4.194 -4.432 45 HD3 ARG 6 2HD ARG 6 -6.603 3.912 -5.653 46 HH11 ARG 6 2HH2 ARG 6 -8.797 5.367 -5.937 47 HH12 ARG 6 1HH2 ARG 6 -10.190 5.326 -7.131 48 HH21 ARG 6 1HH1 ARG 6 -10.024 1.913 -7.553 49 HH22 ARG 6 2HH1 ARG 6 -10.836 3.502 -7.982 50 H VAL 7 H VAL 7 -7.329 2.207 0.007 51 HA VAL 7 HA VAL 7 -4.742 3.185 0.425 52 HB VAL 7 HB VAL 7 -6.918 2.612 2.498 53 HG11 VAL 7 1HG1 VAL 7 -4.378 4.316 2.916 54 HG12 VAL 7 2HG1 VAL 7 -4.804 2.821 3.784 55 HG13 VAL 7 3HG1 VAL 7 -5.792 4.272 4.008 56 HG21 VAL 7 3HG2 VAL 7 -7.411 5.047 2.299 57 HG22 VAL 7 1HG2 VAL 7 -7.487 4.328 0.685 58 HG23 VAL 7 2HG2 VAL 7 -6.064 5.274 1.154 59 H HIS 8 H HIS 8 -6.012 0.127 1.956 60 HA HIS 8 HA HIS 8 -3.802 -0.818 3.298 61 HB2 HIS 8 2HB HIS 8 -6.287 -1.780 2.858 62 HB3 HIS 8 1HB HIS 8 -5.524 -2.732 1.613 63 HD2 HIS 8 HD2 HIS 8 -3.073 -3.971 2.619 64 HE1 HIS 8 HE1 HIS 8 -4.921 -4.923 6.235 65 HE2 HIS 8 HE2 HIS 8 -2.902 -5.562 4.770 66 H VAL 9 H VAL 9 -4.513 -1.500 -0.173 67 HA VAL 9 HA VAL 9 -2.050 -3.047 -0.622 68 HB VAL 9 HB VAL 9 -2.620 -3.255 -2.876 69 HG11 VAL 9 1HG1 VAL 9 -4.809 -4.346 -2.852 70 HG12 VAL 9 2HG1 VAL 9 -5.272 -3.482 -1.371 71 HG13 VAL 9 3HG1 VAL 9 -3.949 -4.671 -1.330 72 HG21 VAL 9 3HG2 VAL 9 -4.878 -1.189 -2.690 73 HG22 VAL 9 1HG2 VAL 9 -3.352 -0.983 -3.594 74 HG23 VAL 9 2HG2 VAL 9 -4.518 -2.216 -4.094 75 H TYR 10 H TYR 10 -2.754 0.388 -0.960 76 HA TYR 10 HA TYR 10 -0.328 1.062 -2.540 77 HB2 TYR 10 1HB TYR 10 -2.512 2.511 -2.407 78 HB3 TYR 10 2HB TYR 10 -2.048 2.948 -0.770 79 HD1 TYR 10 HD1 TYR 10 -0.914 3.155 -4.369 80 HD2 TYR 10 HD2 TYR 10 -0.442 4.731 -0.391 81 HE1 TYR 10 HE1 TYR 10 0.448 5.002 -5.252 82 HE2 TYR 10 HE2 TYR 10 0.904 6.576 -1.289 83 HH TYR 10 HH TYR 10 1.805 7.497 -3.092 84 H HIS 11 H HIS 11 -1.052 1.093 0.989 85 HA HIS 11 HA HIS 11 1.565 2.217 1.778 86 HB2 HIS 11 1HB HIS 11 -0.739 0.868 3.312 87 HB3 HIS 11 2HB HIS 11 0.787 1.080 4.113 88 HD2 HIS 11 HD2 HIS 11 -1.704 3.437 2.109 89 HE1 HIS 11 HE1 HIS 11 -0.130 5.626 5.272 90 HE2 HIS 11 HE2 HIS 11 -1.820 5.779 3.340 91 H ILE 12 H ILE 12 0.474 -1.171 1.409 92 HA ILE 12 HA ILE 12 2.915 -2.381 2.546 93 HB ILE 12 HB ILE 12 0.854 -3.561 0.597 94 HG12 ILE 12 1HG1 ILE 12 1.245 -4.081 3.622 95 HG13 ILE 12 2HG1 ILE 12 0.049 -2.964 2.963 96 HG21 ILE 12 1HG2 ILE 12 3.007 -4.821 0.325 97 HG22 ILE 12 2HG2 ILE 12 1.798 -5.829 1.110 98 HG23 ILE 12 3HG2 ILE 12 3.095 -5.090 2.083 99 HD11 ILE 12 3HD1 ILE 12 -1.059 -5.061 3.514 100 HD12 ILE 12 1HD1 ILE 12 -1.104 -4.850 1.745 101 HD13 ILE 12 2HD1 ILE 12 0.032 -6.007 2.492 102 H LEU 13 H LEU 13 1.998 -1.595 -0.849 103 HA LEU 13 HA LEU 13 4.568 -2.355 -2.038 104 HB2 LEU 13 2HB LEU 13 2.372 -0.415 -3.022 105 HB3 LEU 13 1HB LEU 13 3.730 -0.843 -4.030 106 HG LEU 13 HG LEU 13 1.714 -2.908 -2.939 107 HD11 LEU 13 3HD2 LEU 13 1.794 -1.597 -5.732 108 HD12 LEU 13 1HD2 LEU 13 0.683 -2.885 -5.198 109 HD13 LEU 13 2HD2 LEU 13 0.587 -1.275 -4.463 110 HD21 LEU 13 1HD1 LEU 13 3.903 -3.973 -3.538 111 HD22 LEU 13 2HD1 LEU 13 2.651 -4.433 -4.703 112 HD23 LEU 13 3HD1 LEU 13 3.865 -3.206 -5.145 113 H LYS 14 H LYS 14 3.377 0.962 -1.058 114 HA LYS 14 HA LYS 14 5.675 2.422 -1.721 115 HB2 LYS 14 1HB LYS 14 3.446 3.287 -1.006 116 HB3 LYS 14 2HB LYS 14 3.845 2.962 0.676 117 HG2 LYS 14 2HG LYS 14 5.748 4.621 0.532 118 HG3 LYS 14 1HG LYS 14 5.434 4.850 -1.190 119 HD2 LYS 14 1HD LYS 14 3.112 5.703 -0.651 120 HD3 LYS 14 2HD LYS 14 3.435 5.500 1.074 121 HE2 LYS 14 2HE LYS 14 5.338 7.177 0.915 122 HE3 LYS 14 1HE LYS 14 5.035 7.363 -0.819 123 HZ1 LYS 14 2HZ LYS 14 2.791 8.130 -0.278 124 HZ3 LYS 14 1HZ LYS 14 3.069 7.959 1.323 125 H HIS 15 H HIS 15 5.207 0.693 1.341 126 HA HIS 15 HA HIS 15 7.694 1.658 2.659 127 HB2 HIS 15 2HB HIS 15 5.662 0.989 3.951 128 HB3 HIS 15 1HB HIS 15 5.839 -0.672 3.414 129 HD2 HIS 15 HD2 HIS 15 7.762 -2.164 4.584 130 HE1 HIS 15 HE1 HIS 15 8.970 0.609 7.447 131 HE2 HIS 15 HE2 HIS 15 9.211 -1.870 6.800 132 H ILE 16 H ILE 16 6.867 -1.367 0.988 133 HA ILE 16 HA ILE 16 9.512 -2.630 1.448 134 HB ILE 16 HB ILE 16 7.377 -3.488 -0.579 135 HG12 ILE 16 2HG1 ILE 16 7.988 -4.746 2.189 136 HG13 ILE 16 1HG1 ILE 16 6.724 -3.536 1.995 137 HG21 ILE 16 1HG2 ILE 16 9.610 -4.441 -1.188 138 HG22 ILE 16 2HG2 ILE 16 8.549 -5.716 -0.592 139 HG23 ILE 16 3HG2 ILE 16 9.827 -5.064 0.464 140 HD11 ILE 16 3HD1 ILE 16 5.668 -5.720 1.950 141 HD12 ILE 16 1HD1 ILE 16 6.716 -6.301 0.640 142 HD13 ILE 16 2HD1 ILE 16 5.520 -5.016 0.322 143 H LYS 17 H LYS 17 8.120 -1.076 -1.523 144 HA LYS 17 HA LYS 17 10.538 -1.395 -3.108 145 HB2 LYS 17 2HB LYS 17 8.277 -1.061 -4.086 146 HB3 LYS 17 1HB LYS 17 8.178 0.561 -3.435 147 HG2 LYS 17 1HG LYS 17 8.573 0.596 -5.831 148 HG3 LYS 17 2HG LYS 17 9.896 1.395 -5.009 149 HD2 LYS 17 2HD LYS 17 11.312 -0.710 -5.286 150 HD3 LYS 17 1HD LYS 17 9.954 -1.511 -6.085 151 HE2 LYS 17 1HE LYS 17 10.005 0.250 -7.925 152 HE3 LYS 17 2HE LYS 17 11.364 1.049 -7.120 153 HZ1 LYS 17 2HZ LYS 17 12.130 -0.403 -8.844 154 HZ3 LYS 17 1HZ LYS 17 12.666 -0.957 -7.403 155 H ASP 18 H ASP 18 9.405 1.557 -1.341 156 HA ASP 18 HA ASP 18 11.778 3.148 -2.029 157 HB2 ASP 18 1HB ASP 18 9.491 4.076 -1.369 158 HB3 ASP 18 2HB ASP 18 9.821 3.636 0.296 159 HD2 ASP 18 HD2 ASP 18 10.794 5.482 -2.374 160 H GLY 19 H GLY 19 10.999 1.329 0.993 161 HA2 GLY 19 2HA GLY 19 13.477 2.024 2.427 162 HA3 GLY 19 1HA GLY 19 12.385 0.722 2.845 163 H LYS 20 H LYS 20 12.529 -1.256 1.351 164 HA LYS 20 HA LYS 20 15.388 -2.130 1.237 165 HB2 LYS 20 1HB LYS 20 12.763 -3.641 0.646 166 HB3 LYS 20 2HB LYS 20 14.332 -4.414 0.469 167 HG2 LYS 20 1HG LYS 20 13.246 -3.242 3.112 168 HG3 LYS 20 2HG LYS 20 13.137 -4.923 2.614 169 HD2 LYS 20 1HD LYS 20 15.668 -5.083 2.542 170 HD3 LYS 20 2HD LYS 20 15.783 -3.409 3.097 171 HE2 LYS 20 2HE LYS 20 14.542 -4.022 5.229 172 HE3 LYS 20 1HE LYS 20 14.428 -5.701 4.679 173 HZ1 LYS 20 2HZ LYS 20 16.859 -5.777 4.622 174 HZ3 LYS 20 1HZ LYS 20 16.965 -4.227 5.129 175 HN1 NH2 21 2HN NH2 21 14.088 -2.050 -2.713 176 HN2 NH2 21 1HN NH2 21 12.860 -2.417 -1.400 Start of MODEL 13 1 H1 ACE 1 3HA ACE 1 -13.611 -2.697 3.320 2 H2 ACE 1 1HA ACE 1 -15.327 -2.919 3.771 3 H3 ACE 1 2HA ACE 1 -14.449 -4.216 2.924 4 H ASN 1 H ASN 1 -15.049 -0.737 2.515 5 HA ASN 1 HA ASN 1 -16.299 -1.117 -0.190 6 HB2 ASN 1 2HB ASN 1 -17.132 1.036 -0.012 7 HB3 ASN 1 1HB ASN 1 -17.214 0.464 1.622 8 HD21 ASN 1 2HD2 ASN 1 -15.084 1.168 2.957 9 HD22 ASN 1 1HD2 ASN 1 -14.516 2.877 2.600 10 H GLU 2 H GLU 2 -15.676 0.729 -1.830 11 HA GLU 2 HA GLU 2 -13.259 0.188 -3.063 12 HB2 GLU 2 2HB GLU 2 -15.353 1.480 -3.981 13 HB3 GLU 2 1HB GLU 2 -14.658 2.931 -3.291 14 HG2 GLU 2 2HG GLU 2 -12.605 2.642 -4.787 15 HG3 GLU 2 1HG GLU 2 -13.296 1.158 -5.434 16 HE2 GLU 2 HE2 GLU 2 -14.637 4.805 -6.558 17 H VAL 3 H VAL 3 -13.637 2.778 -0.667 18 HA VAL 3 HA VAL 3 -10.963 3.990 -1.049 19 HB VAL 3 HB VAL 3 -12.921 4.252 1.317 20 HG11 VAL 3 3HG2 VAL 3 -10.629 4.948 1.998 21 HG12 VAL 3 1HG2 VAL 3 -10.506 6.029 0.586 22 HG13 VAL 3 2HG2 VAL 3 -11.693 6.360 1.882 23 HG21 VAL 3 1HG1 VAL 3 -13.602 6.451 0.344 24 HG22 VAL 3 2HG1 VAL 3 -12.578 6.160 -1.090 25 HG23 VAL 3 3HG1 VAL 3 -13.995 5.131 -0.763 26 H SER 4 H SER 4 -12.314 2.044 1.597 27 HA SER 4 HA SER 4 -9.988 1.332 3.013 28 HB2 SER 4 2HB SER 4 -12.317 0.774 3.714 29 HB3 SER 4 1HB SER 4 -12.388 -0.535 2.529 30 HG SER 4 HG SER 4 -11.808 -1.229 4.598 31 H GLU 5 H GLU 5 -11.261 -0.808 0.414 32 HA GLU 5 HA GLU 5 -9.105 -2.598 0.244 33 HB2 GLU 5 2HB GLU 5 -9.788 -3.331 -1.944 34 HB3 GLU 5 1HB GLU 5 -11.139 -3.128 -0.867 35 HG2 GLU 5 1HG GLU 5 -11.556 -0.852 -2.079 36 HG3 GLU 5 2HG GLU 5 -10.320 -1.327 -3.246 37 HE2 GLU 5 HE2 GLU 5 -10.660 -2.999 -4.495 38 H ARG 6 H ARG 6 -9.260 0.395 -1.684 39 HA ARG 6 HA ARG 6 -6.641 -0.060 -2.978 40 HB2 ARG 6 2HB ARG 6 -8.618 1.430 -3.872 41 HB3 ARG 6 1HB ARG 6 -8.161 2.643 -2.679 42 HG2 ARG 6 2HG ARG 6 -5.858 2.801 -3.775 43 HG3 ARG 6 1HG ARG 6 -6.378 1.628 -5.001 44 HD2 ARG 6 1HD ARG 6 -8.238 3.200 -5.716 45 HD3 ARG 6 2HD ARG 6 -7.715 4.375 -4.496 46 HH11 ARG 6 2HH2 ARG 6 -8.514 5.430 -6.457 47 HH12 ARG 6 1HH2 ARG 6 -7.821 6.496 -7.781 48 HH21 ARG 6 1HH1 ARG 6 -4.720 5.001 -7.671 49 HH22 ARG 6 2HH1 ARG 6 -5.817 6.267 -8.420 50 H VAL 7 H VAL 7 -7.437 2.128 -0.165 51 HA VAL 7 HA VAL 7 -4.860 3.079 0.337 52 HB VAL 7 HB VAL 7 -7.037 2.379 2.375 53 HG11 VAL 7 3HG2 VAL 7 -5.932 3.991 3.951 54 HG12 VAL 7 1HG2 VAL 7 -4.529 4.114 2.852 55 HG13 VAL 7 2HG2 VAL 7 -4.916 2.573 3.656 56 HG21 VAL 7 1HG1 VAL 7 -6.250 5.102 1.119 57 HG22 VAL 7 2HG1 VAL 7 -7.556 4.824 2.299 58 HG23 VAL 7 3HG1 VAL 7 -7.678 4.152 0.668 59 H HIS 8 H HIS 8 -6.129 -0.062 1.685 60 HA HIS 8 HA HIS 8 -3.929 -1.063 3.003 61 HB2 HIS 8 1HB HIS 8 -6.399 -2.020 2.486 62 HB3 HIS 8 2HB HIS 8 -5.613 -2.902 1.204 63 HD2 HIS 8 HD2 HIS 8 -3.129 -4.132 2.200 64 HE1 HIS 8 HE1 HIS 8 -5.041 -5.327 5.709 65 HE2 HIS 8 HE2 HIS 8 -2.967 -5.829 4.267 66 H VAL 9 H VAL 9 -4.597 -1.568 -0.506 67 HA VAL 9 HA VAL 9 -2.121 -3.075 -1.006 68 HB VAL 9 HB VAL 9 -2.670 -3.166 -3.278 69 HG11 VAL 9 1HG1 VAL 9 -5.327 -3.488 -1.799 70 HG12 VAL 9 2HG1 VAL 9 -4.860 -4.267 -3.325 71 HG13 VAL 9 3HG1 VAL 9 -4.001 -4.673 -1.821 72 HG21 VAL 9 3HG2 VAL 9 -4.955 -1.153 -3.006 73 HG22 VAL 9 1HG2 VAL 9 -4.534 -2.078 -4.467 74 HG23 VAL 9 2HG2 VAL 9 -3.420 -0.848 -3.855 75 H TYR 10 H TYR 10 -2.840 0.370 -1.170 76 HA TYR 10 HA TYR 10 -0.397 1.130 -2.689 77 HB2 TYR 10 1HB TYR 10 -2.590 2.563 -2.515 78 HB3 TYR 10 2HB TYR 10 -2.147 2.924 -0.855 79 HD1 TYR 10 HD2 TYR 10 -0.888 3.238 -4.415 80 HD2 TYR 10 HD1 TYR 10 -0.640 4.759 -0.397 81 HE1 TYR 10 HE2 TYR 10 0.453 5.139 -5.208 82 HE2 TYR 10 HE1 TYR 10 0.689 6.658 -1.205 83 HH TYR 10 HH TYR 10 1.629 7.643 -2.956 84 H HIS 11 H HIS 11 -1.186 1.050 0.833 85 HA HIS 11 HA HIS 11 1.418 2.113 1.715 86 HB2 HIS 11 1HB HIS 11 -0.901 0.682 3.148 87 HB3 HIS 11 2HB HIS 11 0.616 0.849 3.976 88 HD2 HIS 11 HD2 HIS 11 -1.854 3.318 2.080 89 HE1 HIS 11 HE1 HIS 11 -0.299 5.325 5.371 90 HE2 HIS 11 HE2 HIS 11 -1.973 5.588 3.436 91 H ILE 12 H ILE 12 0.371 -1.247 1.107 92 HA ILE 12 HA ILE 12 2.786 -2.514 2.241 93 HB ILE 12 HB ILE 12 0.808 -3.580 0.144 94 HG12 ILE 12 1HG1 ILE 12 1.092 -4.299 3.141 95 HG13 ILE 12 2HG1 ILE 12 -0.094 -3.153 2.513 96 HG21 ILE 12 1HG2 ILE 12 1.769 -5.866 0.543 97 HG22 ILE 12 2HG2 ILE 12 2.992 -4.792 -0.121 98 HG23 ILE 12 3HG2 ILE 12 3.011 -5.176 1.618 99 HD11 ILE 12 3HD1 ILE 12 -0.050 -6.156 1.827 100 HD12 ILE 12 1HD1 ILE 12 -1.185 -5.305 2.883 101 HD13 ILE 12 2HD1 ILE 12 -1.181 -4.962 1.134 102 H LEU 13 H LEU 13 1.962 -1.496 -1.122 103 HA LEU 13 HA LEU 13 4.554 -2.160 -2.297 104 HB2 LEU 13 1HB LEU 13 2.423 -0.104 -3.184 105 HB3 LEU 13 2HB LEU 13 3.802 -0.488 -4.187 106 HG LEU 13 HG LEU 13 1.729 -2.593 -3.313 107 HD11 LEU 13 3HD2 LEU 13 0.652 -0.826 -4.714 108 HD12 LEU 13 1HD2 LEU 13 0.748 -2.368 -5.583 109 HD13 LEU 13 2HD2 LEU 13 1.883 -1.052 -5.982 110 HD21 LEU 13 1HD1 LEU 13 2.689 -3.983 -5.166 111 HD22 LEU 13 2HD1 LEU 13 3.930 -3.619 -3.955 112 HD23 LEU 13 3HD1 LEU 13 3.915 -2.734 -5.501 113 H LYS 14 H LYS 14 3.365 1.118 -1.133 114 HA LYS 14 HA LYS 14 5.736 2.566 -1.550 115 HB2 LYS 14 1HB LYS 14 3.673 2.910 0.672 116 HB3 LYS 14 2HB LYS 14 4.966 4.052 0.418 117 HG2 LYS 14 1HG LYS 14 2.868 3.346 -1.720 118 HG3 LYS 14 2HG LYS 14 2.754 4.697 -0.620 119 HD2 LYS 14 2HD LYS 14 4.979 4.323 -2.727 120 HD3 LYS 14 1HD LYS 14 3.535 5.265 -2.970 121 HE2 LYS 14 1HE LYS 14 5.681 5.913 -0.835 122 HE3 LYS 14 2HE LYS 14 5.586 6.638 -2.435 123 HZ1 LYS 14 2HZ LYS 14 4.574 8.052 -0.821 124 HZ3 LYS 14 1HZ LYS 14 3.438 7.557 -1.887 125 H HIS 15 H HIS 15 5.114 0.527 1.267 126 HA HIS 15 HA HIS 15 7.508 1.341 2.832 127 HB2 HIS 15 2HB HIS 15 5.441 0.441 3.913 128 HB3 HIS 15 1HB HIS 15 5.681 -1.115 3.139 129 HD2 HIS 15 HD2 HIS 15 7.724 -2.688 4.085 130 HE1 HIS 15 HE1 HIS 15 8.487 -0.476 7.530 131 HE2 HIS 15 HE2 HIS 15 8.986 -2.746 6.426 132 H ILE 16 H ILE 16 6.827 -1.405 0.687 133 HA ILE 16 HA ILE 16 9.432 -2.742 1.032 134 HB ILE 16 HB ILE 16 7.471 -3.098 -1.300 135 HG12 ILE 16 1HG1 ILE 16 7.837 -4.938 1.169 136 HG13 ILE 16 2HG1 ILE 16 6.602 -3.687 1.144 137 HG21 ILE 16 1HG2 ILE 16 9.751 -3.948 -1.902 138 HG22 ILE 16 2HG2 ILE 16 9.817 -4.910 -0.408 139 HG23 ILE 16 3HG2 ILE 16 8.639 -5.299 -1.686 140 HD11 ILE 16 3HD1 ILE 16 5.543 -5.784 0.539 141 HD12 ILE 16 1HD1 ILE 16 6.677 -6.073 -0.797 142 HD13 ILE 16 2HD1 ILE 16 5.516 -4.722 -0.887 143 H LYS 17 H LYS 17 8.280 -0.549 -1.637 144 HA LYS 17 HA LYS 17 10.847 -0.501 -3.019 145 HB2 LYS 17 1HB LYS 17 10.030 1.249 -4.406 146 HB3 LYS 17 2HB LYS 17 8.764 0.075 -4.154 147 HG2 LYS 17 1HG LYS 17 7.698 1.698 -2.433 148 HG3 LYS 17 2HG LYS 17 8.973 2.836 -2.803 149 HD2 LYS 17 1HD LYS 17 7.263 3.653 -4.094 150 HD3 LYS 17 2HD LYS 17 8.190 2.786 -5.293 151 HE2 LYS 17 2HE LYS 17 5.610 1.744 -3.908 152 HE3 LYS 17 1HE LYS 17 5.650 2.576 -5.454 153 HZ1 LYS 17 2HZ LYS 17 6.952 0.792 -6.381 154 HZ3 LYS 17 1HZ LYS 17 5.538 0.236 -5.780 155 H ASP 18 H ASP 18 9.699 1.639 -0.413 156 HA ASP 18 HA ASP 18 11.948 3.538 -0.602 157 HB2 ASP 18 2HB ASP 18 9.678 4.064 0.393 158 HB3 ASP 18 1HB ASP 18 10.041 3.034 1.766 159 HD2 ASP 18 HD2 ASP 18 11.689 6.714 1.315 160 H GLY 19 H GLY 19 11.352 0.811 1.707 161 HA2 GLY 19 2HA GLY 19 13.963 1.039 3.076 162 HA3 GLY 19 1HA GLY 19 12.853 -0.309 3.201 163 H LYS 20 H LYS 20 12.774 -1.753 1.177 164 HA LYS 20 HA LYS 20 15.560 -2.627 0.530 165 HB2 LYS 20 2HB LYS 20 12.814 -3.797 -0.258 166 HB3 LYS 20 1HB LYS 20 14.317 -4.521 -0.805 167 HG2 LYS 20 1HG LYS 20 13.420 -4.219 2.129 168 HG3 LYS 20 2HG LYS 20 13.302 -5.673 1.166 169 HD2 LYS 20 2HD LYS 20 15.942 -4.326 2.027 170 HD3 LYS 20 1HD LYS 20 15.182 -5.705 2.804 171 HE2 LYS 20 2HE LYS 20 15.449 -7.075 0.673 172 HE3 LYS 20 1HE LYS 20 16.257 -5.703 -0.099 173 HZ1 LYS 20 2HZ LYS 20 17.199 -7.061 2.364 174 HZ3 LYS 20 1HZ LYS 20 17.941 -5.791 1.650 175 HN1 NH2 21 2HN NH2 21 13.950 -1.269 -3.059 176 HN2 NH2 21 1HN NH2 21 12.813 -1.986 -1.810 Start of MODEL 14 1 H1 ACE 1 3HA ACE 1 -16.319 -4.990 -1.256 2 H2 ACE 1 1HA ACE 1 -14.764 -4.880 -0.397 3 H3 ACE 1 2HA ACE 1 -16.295 -4.962 0.524 4 H ASN 1 H ASN 1 -14.911 -2.993 1.330 5 HA ASN 1 HA ASN 1 -16.287 -0.500 0.375 6 HB2 ASN 1 1HB ASN 1 -16.067 -1.074 2.813 7 HB3 ASN 1 2HB ASN 1 -14.327 -0.909 2.722 8 HD21 ASN 1 1HD2 ASN 1 -13.571 1.127 3.207 9 HD22 ASN 1 2HD2 ASN 1 -14.605 2.642 3.265 10 H GLU 2 H GLU 2 -15.437 0.579 -1.252 11 HA GLU 2 HA GLU 2 -13.006 0.364 -2.517 12 HB2 GLU 2 2HB GLU 2 -15.177 1.659 -3.242 13 HB3 GLU 2 1HB GLU 2 -14.542 3.039 -2.370 14 HG2 GLU 2 2HG GLU 2 -12.502 3.052 -3.912 15 HG3 GLU 2 1HG GLU 2 -13.132 1.632 -4.741 16 HE2 GLU 2 HE2 GLU 2 -13.585 4.895 -4.013 17 H VAL 3 H VAL 3 -13.436 2.644 0.177 18 HA VAL 3 HA VAL 3 -10.793 3.939 -0.143 19 HB VAL 3 HB VAL 3 -12.668 3.934 2.301 20 HG11 VAL 3 3HG2 VAL 3 -11.466 6.006 3.011 21 HG12 VAL 3 1HG2 VAL 3 -10.364 4.620 2.946 22 HG13 VAL 3 2HG2 VAL 3 -10.331 5.833 1.640 23 HG21 VAL 3 1HG1 VAL 3 -12.470 6.042 0.053 24 HG22 VAL 3 2HG1 VAL 3 -13.422 6.207 1.556 25 HG23 VAL 3 3HG1 VAL 3 -13.856 4.970 0.370 26 H SER 4 H SER 4 -12.028 1.682 2.297 27 HA SER 4 HA SER 4 -9.623 0.925 3.577 28 HB2 SER 4 2HB SER 4 -11.904 0.224 4.299 29 HB3 SER 4 1HB SER 4 -11.955 -0.996 3.021 30 HG SER 4 HG SER 4 -10.029 -0.790 5.101 31 H GLU 5 H GLU 5 -10.939 -0.996 0.841 32 HA GLU 5 HA GLU 5 -8.745 -2.698 0.410 33 HB2 GLU 5 1HB GLU 5 -9.520 -3.247 -1.804 34 HB3 GLU 5 2HB GLU 5 -10.809 -3.195 -0.634 35 HG2 GLU 5 2HG GLU 5 -11.338 -0.806 -1.609 36 HG3 GLU 5 1HG GLU 5 -10.205 -1.190 -2.906 37 HE2 GLU 5 HE2 GLU 5 -12.289 -3.407 -4.537 38 H ARG 6 H ARG 6 -9.067 0.458 -1.209 39 HA ARG 6 HA ARG 6 -6.511 0.188 -2.678 40 HB2 ARG 6 2HB ARG 6 -8.561 1.692 -3.349 41 HB3 ARG 6 1HB ARG 6 -8.085 2.810 -2.074 42 HG2 ARG 6 2HG ARG 6 -5.837 3.133 -3.245 43 HG3 ARG 6 1HG ARG 6 -6.379 2.056 -4.548 44 HD2 ARG 6 2HD ARG 6 -8.310 3.627 -5.044 45 HD3 ARG 6 1HD ARG 6 -7.765 4.706 -3.748 46 HH11 ARG 6 2HH1 ARG 6 -8.677 5.904 -5.572 47 HH12 ARG 6 1HH1 ARG 6 -8.072 7.102 -6.823 48 HH21 ARG 6 2HH2 ARG 6 -4.930 5.698 -6.975 49 HH22 ARG 6 1HH2 ARG 6 -6.092 6.991 -7.563 50 H VAL 7 H VAL 7 -7.222 2.109 0.342 51 HA VAL 7 HA VAL 7 -4.640 3.075 0.824 52 HB VAL 7 HB VAL 7 -6.759 2.172 2.841 53 HG11 VAL 7 3HG2 VAL 7 -4.620 2.221 4.103 54 HG12 VAL 7 1HG2 VAL 7 -5.623 3.605 4.558 55 HG13 VAL 7 2HG2 VAL 7 -4.235 3.836 3.458 56 HG21 VAL 7 1HG1 VAL 7 -7.291 4.595 3.007 57 HG22 VAL 7 2HG1 VAL 7 -5.964 5.016 1.895 58 HG23 VAL 7 3HG1 VAL 7 -7.378 4.128 1.304 59 H HIS 8 H HIS 8 -5.797 -0.188 1.968 60 HA HIS 8 HA HIS 8 -3.511 -1.245 3.079 61 HB2 HIS 8 1HB HIS 8 -5.976 -2.234 2.632 62 HB3 HIS 8 2HB HIS 8 -5.239 -3.002 1.250 63 HD2 HIS 8 HD2 HIS 8 -2.578 -4.108 2.107 64 HE1 HIS 8 HE1 HIS 8 -4.352 -5.737 5.512 65 HE2 HIS 8 HE2 HIS 8 -2.258 -5.945 4.026 66 H VAL 9 H VAL 9 -4.369 -1.509 -0.421 67 HA VAL 9 HA VAL 9 -1.909 -2.933 -1.152 68 HB VAL 9 HB VAL 9 -2.558 -2.869 -3.394 69 HG11 VAL 9 3HG2 VAL 9 -5.150 -3.312 -1.832 70 HG12 VAL 9 1HG2 VAL 9 -4.735 -3.987 -3.421 71 HG13 VAL 9 2HG2 VAL 9 -3.817 -4.480 -1.981 72 HG21 VAL 9 1HG1 VAL 9 -4.484 -1.722 -4.424 73 HG22 VAL 9 2HG1 VAL 9 -4.834 -0.892 -2.889 74 HG23 VAL 9 3HG1 VAL 9 -3.342 -0.530 -3.790 75 H TYR 10 H TYR 10 -2.655 0.525 -1.058 76 HA TYR 10 HA TYR 10 -0.291 1.392 -2.633 77 HB2 TYR 10 2HB TYR 10 -2.487 2.785 -2.201 78 HB3 TYR 10 1HB TYR 10 -1.910 3.048 -0.565 79 HD1 TYR 10 HD1 TYR 10 -1.101 3.664 -4.194 80 HD2 TYR 10 HD2 TYR 10 -0.223 4.775 -0.129 81 HE1 TYR 10 HE1 TYR 10 0.165 5.614 -4.991 82 HE2 TYR 10 HE2 TYR 10 1.026 6.728 -0.941 83 HH TYR 10 HH TYR 10 1.365 7.397 -4.425 84 H HIS 11 H HIS 11 -0.863 0.954 0.891 85 HA HIS 11 HA HIS 11 1.772 1.997 1.730 86 HB2 HIS 11 1HB HIS 11 -0.446 0.418 3.153 87 HB3 HIS 11 2HB HIS 11 1.110 0.546 3.912 88 HD2 HIS 11 HD2 HIS 11 -1.502 3.101 2.355 89 HE1 HIS 11 HE1 HIS 11 0.235 4.901 5.677 90 HE2 HIS 11 HE2 HIS 11 -1.562 5.270 3.875 91 H ILE 12 H ILE 12 0.733 -1.279 0.787 92 HA ILE 12 HA ILE 12 3.147 -2.678 1.743 93 HB ILE 12 HB ILE 12 1.126 -3.472 -0.432 94 HG12 ILE 12 2HG1 ILE 12 1.478 -4.616 2.418 95 HG13 ILE 12 1HG1 ILE 12 0.325 -3.339 2.030 96 HG21 ILE 12 1HG2 ILE 12 3.351 -5.253 0.769 97 HG22 ILE 12 2HG2 ILE 12 3.282 -4.662 -0.910 98 HG23 ILE 12 3HG2 ILE 12 2.067 -5.798 -0.339 99 HD11 ILE 12 3HD1 ILE 12 0.216 -6.186 0.848 100 HD12 ILE 12 1HD1 ILE 12 -0.896 -4.853 0.432 101 HD13 ILE 12 2HD1 ILE 12 -0.838 -5.500 2.091 102 H LEU 13 H LEU 13 2.322 -1.324 -1.513 103 HA LEU 13 HA LEU 13 5.004 -1.842 -2.645 104 HB2 LEU 13 1HB LEU 13 2.625 -0.136 -3.615 105 HB3 LEU 13 2HB LEU 13 4.169 -0.039 -4.419 106 HG LEU 13 HG LEU 13 4.149 -2.539 -4.833 107 HD11 LEU 13 1HD1 LEU 13 2.451 -3.353 -3.186 108 HD12 LEU 13 2HD1 LEU 13 1.934 -3.740 -4.830 109 HD13 LEU 13 3HD1 LEU 13 1.183 -2.376 -3.968 110 HD21 LEU 13 3HD2 LEU 13 1.868 -0.886 -6.101 111 HD22 LEU 13 1HD2 LEU 13 3.578 -0.867 -6.597 112 HD23 LEU 13 2HD2 LEU 13 2.620 -2.344 -6.798 113 H LYS 14 H LYS 14 3.565 1.213 -1.241 114 HA LYS 14 HA LYS 14 5.759 2.912 -1.625 115 HB2 LYS 14 1HB LYS 14 3.478 3.502 -0.791 116 HB3 LYS 14 2HB LYS 14 3.899 2.909 0.811 117 HG2 LYS 14 2HG LYS 14 5.723 4.681 0.948 118 HG3 LYS 14 1HG LYS 14 5.313 5.218 -0.684 119 HD2 LYS 14 2HD LYS 14 2.958 5.761 0.107 120 HD3 LYS 14 1HD LYS 14 3.399 5.260 1.742 121 HE2 LYS 14 1HE LYS 14 5.172 7.080 1.824 122 HE3 LYS 14 2HE LYS 14 4.746 7.573 0.177 123 HZ1 LYS 14 2HZ LYS 14 2.495 8.040 0.969 124 HZ3 LYS 14 1HZ LYS 14 2.886 7.587 2.490 125 H HIS 15 H HIS 15 5.359 0.742 1.154 126 HA HIS 15 HA HIS 15 7.839 1.581 2.577 127 HB2 HIS 15 2HB HIS 15 5.811 0.740 3.782 128 HB3 HIS 15 1HB HIS 15 6.012 -0.844 3.055 129 HD2 HIS 15 HD2 HIS 15 8.003 -2.419 4.019 130 HE1 HIS 15 HE1 HIS 15 9.064 -0.024 7.256 131 HE2 HIS 15 HE2 HIS 15 9.405 -2.381 6.282 132 H ILE 16 H ILE 16 7.084 -1.135 0.421 133 HA ILE 16 HA ILE 16 9.750 -2.429 0.825 134 HB ILE 16 HB ILE 16 7.618 -3.162 -1.256 135 HG12 ILE 16 1HG1 ILE 16 8.345 -4.662 1.356 136 HG13 ILE 16 2HG1 ILE 16 7.030 -3.494 1.310 137 HG21 ILE 16 1HG2 ILE 16 10.147 -4.732 -0.431 138 HG22 ILE 16 2HG2 ILE 16 8.877 -5.303 -1.541 139 HG23 ILE 16 3HG2 ILE 16 9.886 -3.930 -1.997 140 HD11 ILE 16 3HD1 ILE 16 5.850 -4.845 -0.484 141 HD12 ILE 16 1HD1 ILE 16 7.104 -6.103 -0.321 142 HD13 ILE 16 2HD1 ILE 16 6.063 -5.702 1.060 143 H LYS 17 H LYS 17 8.322 -0.731 -2.077 144 HA LYS 17 HA LYS 17 10.772 -0.782 -3.608 145 HB2 LYS 17 2HB LYS 17 8.518 -0.437 -4.598 146 HB3 LYS 17 1HB LYS 17 8.351 1.115 -3.805 147 HG2 LYS 17 1HG LYS 17 8.788 1.380 -6.179 148 HG3 LYS 17 2HG LYS 17 10.064 2.147 -5.259 149 HD2 LYS 17 1HD LYS 17 11.563 0.129 -5.694 150 HD3 LYS 17 2HD LYS 17 10.252 -0.645 -6.590 151 HE2 LYS 17 2HE LYS 17 10.270 1.274 -8.265 152 HE3 LYS 17 1HE LYS 17 11.582 2.047 -7.362 153 HZ1 LYS 17 2HZ LYS 17 12.937 0.068 -7.771 154 HZ3 LYS 17 1HZ LYS 17 11.725 -0.646 -8.604 155 H ASP 18 H ASP 18 9.484 2.008 -1.688 156 HA ASP 18 HA ASP 18 11.936 3.614 -2.112 157 HB2 ASP 18 1HB ASP 18 9.608 4.572 -1.698 158 HB3 ASP 18 2HB ASP 18 9.731 4.092 -0.016 159 HD2 ASP 18 HD2 ASP 18 11.769 6.714 0.905 160 H GLY 19 H GLY 19 10.759 1.712 0.725 161 HA2 GLY 19 2HA GLY 19 13.154 2.316 2.392 162 HA3 GLY 19 1HA GLY 19 11.871 1.205 2.795 163 H LYS 20 H LYS 20 11.929 -0.948 1.557 164 HA LYS 20 HA LYS 20 14.366 -1.946 0.451 165 HB2 LYS 20 2HB LYS 20 15.227 -1.640 2.927 166 HB3 LYS 20 1HB LYS 20 14.131 -2.942 3.382 167 HG2 LYS 20 1HG LYS 20 15.333 -4.491 1.760 168 HG3 LYS 20 2HG LYS 20 16.405 -3.165 1.300 169 HD2 LYS 20 1HD LYS 20 17.219 -2.996 3.696 170 HD3 LYS 20 2HD LYS 20 16.142 -4.320 4.154 171 HE2 LYS 20 1HE LYS 20 17.366 -5.873 2.551 172 HE3 LYS 20 2HE LYS 20 18.444 -4.547 2.091 173 HZ1 LYS 20 2HZ LYS 20 18.151 -5.627 4.841 174 HZ3 LYS 20 1HZ LYS 20 19.147 -4.402 4.416 175 HN1 NH2 21 2HN NH2 21 11.372 -4.637 1.482 176 HN2 NH2 21 1HN NH2 21 11.986 -3.485 2.771 Start of MODEL 15 1 H1 ACE 1 3HA ACE 1 -19.064 -3.282 0.686 2 H2 ACE 1 1HA ACE 1 -18.461 -2.019 -0.423 3 H3 ACE 1 2HA ACE 1 -18.443 -1.746 1.348 4 H ASN 1 H ASN 1 -14.915 -2.906 0.669 5 HA ASN 1 HA ASN 1 -16.657 -0.515 -0.004 6 HB2 ASN 1 1HB ASN 1 -16.521 -0.670 2.545 7 HB3 ASN 1 2HB ASN 1 -14.783 -0.499 2.460 8 HD21 ASN 1 1HD2 ASN 1 -14.041 1.613 2.488 9 HD22 ASN 1 2HD2 ASN 1 -15.107 3.090 2.270 10 H GLU 2 H GLU 2 -15.726 0.224 -1.742 11 HA GLU 2 HA GLU 2 -13.241 -0.257 -2.817 12 HB2 GLU 2 2HB GLU 2 -15.351 0.891 -3.886 13 HB3 GLU 2 1HB GLU 2 -14.735 2.407 -3.264 14 HG2 GLU 2 2HG GLU 2 -12.627 2.113 -4.670 15 HG3 GLU 2 1HG GLU 2 -13.225 0.560 -5.244 16 HE2 GLU 2 HE2 GLU 2 -15.507 1.871 -7.487 17 H VAL 3 H VAL 3 -13.765 2.470 -0.598 18 HA VAL 3 HA VAL 3 -11.113 3.704 -1.032 19 HB VAL 3 HB VAL 3 -13.052 4.103 1.328 20 HG11 VAL 3 3HG2 VAL 3 -10.725 5.884 0.372 21 HG12 VAL 3 1HG2 VAL 3 -11.880 6.282 1.679 22 HG13 VAL 3 2HG2 VAL 3 -10.763 4.919 1.870 23 HG21 VAL 3 1HG1 VAL 3 -14.217 4.762 -0.774 24 HG22 VAL 3 2HG1 VAL 3 -12.841 5.788 -1.252 25 HG23 VAL 3 3HG1 VAL 3 -13.822 6.195 0.185 26 H SER 4 H SER 4 -12.436 1.860 1.698 27 HA SER 4 HA SER 4 -10.091 1.354 3.198 28 HB2 SER 4 1HB SER 4 -12.374 -0.668 2.820 29 HB3 SER 4 2HB SER 4 -11.147 -0.737 4.088 30 HG SER 4 HG SER 4 -11.815 1.337 4.759 31 H GLU 5 H GLU 5 -11.236 -1.001 0.740 32 HA GLU 5 HA GLU 5 -8.989 -2.682 0.670 33 HB2 GLU 5 1HB GLU 5 -9.642 -3.562 -1.490 34 HB3 GLU 5 2HB GLU 5 -10.983 -3.393 -0.389 35 HG2 GLU 5 2HG GLU 5 -11.578 -1.207 -1.674 36 HG3 GLU 5 1HG GLU 5 -10.339 -1.640 -2.856 37 HE2 GLU 5 HE2 GLU 5 -10.588 -3.412 -4.010 38 H ARG 6 H ARG 6 -9.280 0.212 -1.393 39 HA ARG 6 HA ARG 6 -6.648 -0.228 -2.685 40 HB2 ARG 6 1HB ARG 6 -8.659 1.159 -3.683 41 HB3 ARG 6 2HB ARG 6 -8.211 2.452 -2.573 42 HG2 ARG 6 1HG ARG 6 -5.826 2.361 -3.659 43 HG3 ARG 6 2HG ARG 6 -6.506 1.268 -4.875 44 HD2 ARG 6 1HD ARG 6 -8.141 3.057 -5.578 45 HD3 ARG 6 2HD ARG 6 -7.536 4.149 -4.342 46 HH11 ARG 6 1HH2 ARG 6 -5.600 4.841 -3.722 47 HH12 ARG 6 2HH2 ARG 6 -4.113 5.705 -4.362 48 HH21 ARG 6 1HH1 ARG 6 -4.509 4.500 -7.562 49 HH22 ARG 6 2HH1 ARG 6 -3.540 5.523 -6.387 50 H VAL 7 H VAL 7 -7.566 2.095 -0.014 51 HA VAL 7 HA VAL 7 -5.054 3.229 0.451 52 HB VAL 7 HB VAL 7 -7.240 2.491 2.464 53 HG11 VAL 7 3HG2 VAL 7 -4.815 4.315 3.014 54 HG12 VAL 7 1HG2 VAL 7 -6.259 4.159 4.054 55 HG13 VAL 7 2HG2 VAL 7 -5.184 2.773 3.826 56 HG21 VAL 7 1HG1 VAL 7 -7.834 4.221 0.672 57 HG22 VAL 7 2HG1 VAL 7 -7.852 4.898 2.306 58 HG23 VAL 7 3HG1 VAL 7 -6.481 5.226 1.217 59 H HIS 8 H HIS 8 -6.091 0.100 2.003 60 HA HIS 8 HA HIS 8 -3.769 -0.652 3.280 61 HB2 HIS 8 1HB HIS 8 -6.177 -1.822 2.983 62 HB3 HIS 8 2HB HIS 8 -5.390 -2.757 1.739 63 HD2 HIS 8 HD2 HIS 8 -2.662 -3.545 2.796 64 HE1 HIS 8 HE1 HIS 8 -4.431 -4.770 6.367 65 HE2 HIS 8 HE2 HIS 8 -2.285 -5.053 4.972 66 H VAL 9 H VAL 9 -4.556 -1.526 -0.138 67 HA VAL 9 HA VAL 9 -2.005 -2.897 -0.610 68 HB VAL 9 HB VAL 9 -2.634 -3.284 -2.814 69 HG11 VAL 9 1HG1 VAL 9 -3.895 -4.636 -1.143 70 HG12 VAL 9 2HG1 VAL 9 -5.261 -3.501 -1.259 71 HG13 VAL 9 3HG1 VAL 9 -4.777 -4.456 -2.678 72 HG21 VAL 9 3HG2 VAL 9 -4.959 -1.299 -2.712 73 HG22 VAL 9 1HG2 VAL 9 -4.579 -2.396 -4.063 74 HG23 VAL 9 2HG2 VAL 9 -3.465 -1.086 -3.654 75 H TYR 10 H TYR 10 -2.940 0.463 -1.070 76 HA TYR 10 HA TYR 10 -0.654 1.224 -2.789 77 HB2 TYR 10 2HB TYR 10 -2.983 2.455 -2.510 78 HB3 TYR 10 1HB TYR 10 -2.356 3.086 -0.998 79 HD1 TYR 10 HD1 TYR 10 -1.378 2.783 -4.676 80 HD2 TYR 10 HD2 TYR 10 -1.375 5.265 -1.160 81 HE1 TYR 10 HE1 TYR 10 -0.490 4.658 -5.991 82 HE2 TYR 10 HE2 TYR 10 -0.486 7.129 -2.485 83 HH TYR 10 HH TYR 10 0.171 6.777 -5.973 84 H HIS 11 H HIS 11 -1.213 1.381 0.767 85 HA HIS 11 HA HIS 11 1.363 2.626 1.441 86 HB2 HIS 11 1HB HIS 11 -0.791 1.196 3.072 87 HB3 HIS 11 2HB HIS 11 0.769 1.441 3.801 88 HD2 HIS 11 HD2 HIS 11 -1.954 3.657 1.996 89 HE1 HIS 11 HE1 HIS 11 0.052 6.104 4.698 90 HE2 HIS 11 HE2 HIS 11 -1.915 6.098 3.041 91 H ILE 12 H ILE 12 0.469 -0.816 1.042 92 HA ILE 12 HA ILE 12 2.930 -1.992 2.117 93 HB ILE 12 HB ILE 12 0.955 -3.090 0.035 94 HG12 ILE 12 2HG1 ILE 12 1.332 -3.920 2.991 95 HG13 ILE 12 1HG1 ILE 12 0.149 -2.718 2.477 96 HG21 ILE 12 1HG2 ILE 12 3.239 -4.657 1.413 97 HG22 ILE 12 2HG2 ILE 12 1.962 -5.372 0.396 98 HG23 ILE 12 3HG2 ILE 12 3.128 -4.269 -0.322 99 HD11 ILE 12 3HD1 ILE 12 -1.037 -4.421 1.046 100 HD12 ILE 12 1HD1 ILE 12 0.108 -5.674 1.595 101 HD13 ILE 12 2HD1 ILE 12 -0.962 -4.890 2.763 102 H LEU 13 H LEU 13 2.118 -0.902 -1.214 103 HA LEU 13 HA LEU 13 4.647 -1.591 -2.479 104 HB2 LEU 13 2HB LEU 13 2.649 0.674 -3.143 105 HB3 LEU 13 1HB LEU 13 3.970 0.275 -4.210 106 HG LEU 13 HG LEU 13 1.763 -1.740 -3.441 107 HD11 LEU 13 3HD2 LEU 13 0.741 -1.250 -5.658 108 HD12 LEU 13 1HD2 LEU 13 0.769 0.203 -4.643 109 HD13 LEU 13 2HD2 LEU 13 1.949 0.023 -5.966 110 HD21 LEU 13 1HD1 LEU 13 3.867 -1.851 -5.708 111 HD22 LEU 13 2HD1 LEU 13 3.856 -2.866 -4.245 112 HD23 LEU 13 3HD1 LEU 13 2.560 -3.032 -5.440 113 H LYS 14 H LYS 14 3.661 1.567 -0.984 114 HA LYS 14 HA LYS 14 5.986 3.094 -1.307 115 HB2 LYS 14 1HB LYS 14 4.335 3.038 1.276 116 HB3 LYS 14 2HB LYS 14 5.466 4.299 0.819 117 HG2 LYS 14 1HG LYS 14 4.059 4.903 -1.169 118 HG3 LYS 14 2HG LYS 14 2.924 3.617 -0.763 119 HD2 LYS 14 2HD LYS 14 2.587 4.730 1.547 120 HD3 LYS 14 1HD LYS 14 3.588 6.071 0.979 121 HE2 LYS 14 1HE LYS 14 1.917 6.434 -0.947 122 HE3 LYS 14 2HE LYS 14 0.930 5.120 -0.285 123 HZ1 LYS 14 2HZ LYS 14 1.642 7.609 1.166 124 HZ3 LYS 14 1HZ LYS 14 0.727 6.397 1.772 125 H HIS 15 H HIS 15 5.513 0.780 1.338 126 HA HIS 15 HA HIS 15 8.100 1.262 2.702 127 HB2 HIS 15 2HB HIS 15 6.107 0.353 3.891 128 HB3 HIS 15 1HB HIS 15 6.160 -1.113 2.928 129 HD2 HIS 15 HD2 HIS 15 8.150 -2.908 3.481 130 HE1 HIS 15 HE1 HIS 15 9.390 -1.177 7.062 131 HE2 HIS 15 HE2 HIS 15 9.611 -3.328 5.667 132 H ILE 16 H ILE 16 7.122 -1.111 0.262 133 HA ILE 16 HA ILE 16 9.631 -2.670 0.320 134 HB ILE 16 HB ILE 16 7.536 -2.621 -1.922 135 HG12 ILE 16 1HG1 ILE 16 7.885 -4.755 0.296 136 HG13 ILE 16 2HG1 ILE 16 6.752 -3.424 0.491 137 HG21 ILE 16 1HG2 ILE 16 9.793 -4.664 -1.376 138 HG22 ILE 16 2HG2 ILE 16 9.710 -3.537 -2.750 139 HG23 ILE 16 3HG2 ILE 16 8.522 -4.834 -2.613 140 HD11 ILE 16 3HD1 ILE 16 6.539 -5.546 -1.727 141 HD12 ILE 16 1HD1 ILE 16 5.512 -5.362 -0.291 142 HD13 ILE 16 2HD1 ILE 16 5.477 -4.121 -1.566 143 H LYS 17 H LYS 17 8.512 -0.127 -2.035 144 HA LYS 17 HA LYS 17 11.060 -0.076 -3.489 145 HB2 LYS 17 2HB LYS 17 10.263 1.844 -4.700 146 HB3 LYS 17 1HB LYS 17 9.040 0.601 -4.606 147 HG2 LYS 17 1HG LYS 17 7.881 1.965 -2.747 148 HG3 LYS 17 2HG LYS 17 9.065 3.237 -2.994 149 HD2 LYS 17 2HD LYS 17 8.325 3.567 -5.349 150 HD3 LYS 17 1HD LYS 17 7.289 2.152 -5.267 151 HE2 LYS 17 1HE LYS 17 5.882 4.112 -5.115 152 HE3 LYS 17 2HE LYS 17 5.797 3.252 -3.585 153 HZ1 LYS 17 2HZ LYS 17 7.466 5.656 -4.115 154 HZ3 LYS 17 1HZ LYS 17 7.401 4.869 -2.684 155 H ASP 18 H ASP 18 9.944 1.965 -0.770 156 HA ASP 18 HA ASP 18 12.279 3.768 -0.845 157 HB2 ASP 18 2HB ASP 18 10.026 4.350 0.153 158 HB3 ASP 18 1HB ASP 18 10.329 3.252 1.487 159 HD2 ASP 18 HD2 ASP 18 12.386 5.425 3.200 160 H GLY 19 H GLY 19 11.529 0.951 1.293 161 HA2 GLY 19 1HA GLY 19 14.125 0.984 2.715 162 HA3 GLY 19 2HA GLY 19 12.944 -0.306 2.759 163 H LYS 20 H LYS 20 12.832 -1.633 0.775 164 HA LYS 20 HA LYS 20 13.779 -2.933 -1.136 165 HB2 LYS 20 1HB LYS 20 15.255 -0.799 -1.647 166 HB3 LYS 20 2HB LYS 20 16.555 -1.692 -0.864 167 HG2 LYS 20 2HG LYS 20 14.900 -2.713 -3.270 168 HG3 LYS 20 1HG LYS 20 16.405 -1.819 -3.394 169 HD2 LYS 20 1HD LYS 20 17.605 -3.663 -2.106 170 HD3 LYS 20 2HD LYS 20 16.106 -4.598 -2.104 171 HE2 LYS 20 1HE LYS 20 16.087 -4.602 -4.641 172 HE3 LYS 20 2HE LYS 20 17.592 -3.670 -4.653 173 HZ1 LYS 20 2HZ LYS 20 18.682 -5.479 -3.498 174 HZ3 LYS 20 1HZ LYS 20 18.029 -5.996 -4.905 175 HN1 NH2 21 2HN NH2 21 16.291 -4.374 1.826 176 HN2 NH2 21 1HN NH2 21 16.175 -2.561 1.551 Start of MODEL 16 1 H1 ACE 1 3HA ACE 1 -14.840 -5.060 0.879 2 H2 ACE 1 1HA ACE 1 -16.354 -5.505 0.055 3 H3 ACE 1 2HA ACE 1 -16.401 -4.942 1.743 4 H ASN 1 H ASN 1 -15.133 -2.752 1.949 5 HA ASN 1 HA ASN 1 -16.578 -0.737 0.253 6 HB2 ASN 1 2HB ASN 1 -16.423 -0.539 2.756 7 HB3 ASN 1 1HB ASN 1 -14.689 -0.317 2.656 8 HD21 ASN 1 1HD2 ASN 1 -14.039 1.807 2.512 9 HD22 ASN 1 2HD2 ASN 1 -15.141 3.212 2.089 10 H GLU 2 H GLU 2 -15.716 -0.143 -1.600 11 HA GLU 2 HA GLU 2 -13.236 -0.604 -2.691 12 HB2 GLU 2 1HB GLU 2 -15.431 0.308 -3.814 13 HB3 GLU 2 2HB GLU 2 -14.882 1.915 -3.383 14 HG2 GLU 2 2HG GLU 2 -12.797 1.575 -4.810 15 HG3 GLU 2 1HG GLU 2 -13.323 -0.060 -5.193 16 HE2 GLU 2 HE2 GLU 2 -15.079 -0.340 -6.370 17 H VAL 3 H VAL 3 -13.852 2.347 -0.808 18 HA VAL 3 HA VAL 3 -11.255 3.618 -1.441 19 HB VAL 3 HB VAL 3 -13.209 4.244 0.858 20 HG11 VAL 3 1HG1 VAL 3 -12.114 6.490 0.940 21 HG12 VAL 3 2HG1 VAL 3 -10.934 5.972 -0.300 22 HG13 VAL 3 3HG1 VAL 3 -10.955 5.201 1.307 23 HG21 VAL 3 3HG2 VAL 3 -13.029 5.611 -1.907 24 HG22 VAL 3 1HG2 VAL 3 -14.039 6.150 -0.536 25 HG23 VAL 3 2HG2 VAL 3 -14.375 4.601 -1.320 26 H SER 4 H SER 4 -12.482 2.126 1.533 27 HA SER 4 HA SER 4 -10.095 1.901 3.033 28 HB2 SER 4 2HB SER 4 -12.371 1.333 3.879 29 HB3 SER 4 1HB SER 4 -12.326 -0.211 3.021 30 HG SER 4 HG SER 4 -10.436 -0.708 4.224 31 H GLU 5 H GLU 5 -11.234 -0.805 0.963 32 HA GLU 5 HA GLU 5 -8.958 -2.449 1.105 33 HB2 GLU 5 2HB GLU 5 -9.636 -3.667 -0.860 34 HB3 GLU 5 1HB GLU 5 -10.964 -3.335 0.214 35 HG2 GLU 5 2HG GLU 5 -11.552 -1.370 -1.444 36 HG3 GLU 5 1HG GLU 5 -10.360 -2.069 -2.540 37 HE2 GLU 5 HE2 GLU 5 -10.704 -3.983 -3.361 38 H ARG 6 H ARG 6 -9.353 0.072 -1.380 39 HA ARG 6 HA ARG 6 -6.739 -0.498 -2.653 40 HB2 ARG 6 1HB ARG 6 -8.828 0.629 -3.784 41 HB3 ARG 6 2HB ARG 6 -8.442 2.100 -2.896 42 HG2 ARG 6 2HG ARG 6 -6.173 2.171 -4.066 43 HG3 ARG 6 1HG ARG 6 -6.624 0.728 -4.996 44 HD2 ARG 6 1HD ARG 6 -8.602 1.978 -5.978 45 HD3 ARG 6 2HD ARG 6 -8.148 3.422 -5.056 46 HH11 ARG 6 1HH2 ARG 6 -9.048 3.970 -7.174 47 HH12 ARG 6 2HH2 ARG 6 -8.453 4.768 -8.715 48 HH21 ARG 6 1HH1 ARG 6 -5.250 3.546 -8.376 49 HH22 ARG 6 2HH1 ARG 6 -6.446 4.543 -9.347 50 H VAL 7 H VAL 7 -7.625 2.216 -0.368 51 HA VAL 7 HA VAL 7 -5.092 3.383 -0.161 52 HB VAL 7 HB VAL 7 -7.214 3.065 2.023 53 HG11 VAL 7 3HG2 VAL 7 -6.174 5.021 3.191 54 HG12 VAL 7 1HG2 VAL 7 -5.077 3.631 3.184 55 HG13 VAL 7 2HG2 VAL 7 -4.793 4.982 2.059 56 HG21 VAL 7 1HG1 VAL 7 -7.865 5.385 1.409 57 HG22 VAL 7 2HG1 VAL 7 -7.913 4.392 -0.054 58 HG23 VAL 7 3HG1 VAL 7 -6.550 5.492 0.211 59 H HIS 8 H HIS 8 -6.180 0.582 1.907 60 HA HIS 8 HA HIS 8 -3.896 0.010 3.334 61 HB2 HIS 8 1HB HIS 8 -6.306 -1.166 3.178 62 HB3 HIS 8 2HB HIS 8 -5.512 -2.292 2.108 63 HD2 HIS 8 HD2 HIS 8 -2.821 -2.949 3.310 64 HE1 HIS 8 HE1 HIS 8 -4.642 -3.561 7.011 65 HE2 HIS 8 HE2 HIS 8 -2.490 -4.099 5.702 66 H VAL 9 H VAL 9 -4.645 -1.359 0.074 67 HA VAL 9 HA VAL 9 -2.120 -2.835 -0.147 68 HB VAL 9 HB VAL 9 -2.719 -3.499 -2.303 69 HG11 VAL 9 3HG2 VAL 9 -5.337 -3.516 -0.722 70 HG12 VAL 9 1HG2 VAL 9 -3.967 -4.626 -0.475 71 HG13 VAL 9 2HG2 VAL 9 -4.863 -4.642 -2.012 72 HG21 VAL 9 1HG1 VAL 9 -3.546 -1.441 -3.435 73 HG22 VAL 9 2HG1 VAL 9 -5.046 -1.508 -2.470 74 HG23 VAL 9 3HG1 VAL 9 -4.679 -2.783 -3.654 75 H TYR 10 H TYR 10 -2.973 0.450 -1.121 76 HA TYR 10 HA TYR 10 -0.599 0.876 -2.844 77 HB2 TYR 10 1HB TYR 10 -2.875 2.209 -2.900 78 HB3 TYR 10 2HB TYR 10 -2.324 3.033 -1.450 79 HD1 TYR 10 HD2 TYR 10 -1.086 2.194 -4.966 80 HD2 TYR 10 HD1 TYR 10 -1.226 5.126 -1.818 81 HE1 TYR 10 HE2 TYR 10 0.038 3.821 -6.421 82 HE2 TYR 10 HE1 TYR 10 -0.103 6.742 -3.284 83 HH TYR 10 HH TYR 10 0.783 7.118 -5.284 84 H HIS 11 H HIS 11 -1.249 1.515 0.632 85 HA HIS 11 HA HIS 11 1.304 2.890 1.185 86 HB2 HIS 11 1HB HIS 11 -0.867 1.680 2.965 87 HB3 HIS 11 2HB HIS 11 0.667 2.087 3.672 88 HD2 HIS 11 HD2 HIS 11 -2.048 3.934 1.456 89 HE1 HIS 11 HE1 HIS 11 -0.310 6.770 3.951 90 HE2 HIS 11 HE2 HIS 11 -2.167 6.477 2.196 91 H ILE 12 H ILE 12 0.389 -0.566 1.252 92 HA ILE 12 HA ILE 12 2.800 -1.608 2.553 93 HB ILE 12 HB ILE 12 0.858 -2.953 0.587 94 HG12 ILE 12 2HG1 ILE 12 1.144 -3.377 3.638 95 HG13 ILE 12 1HG1 ILE 12 0.001 -2.234 2.934 96 HG21 ILE 12 1HG2 ILE 12 3.079 -4.348 2.226 97 HG22 ILE 12 2HG2 ILE 12 1.811 -5.179 1.290 98 HG23 ILE 12 3HG2 ILE 12 3.009 -4.205 0.451 99 HD11 ILE 12 3HD1 ILE 12 -1.187 -4.091 1.715 100 HD12 ILE 12 1HD1 ILE 12 -0.085 -5.281 2.458 101 HD13 ILE 12 2HD1 ILE 12 -1.166 -4.325 3.481 102 H LEU 13 H LEU 13 2.098 -0.995 -0.922 103 HA LEU 13 HA LEU 13 4.652 -1.874 -2.007 104 HB2 LEU 13 2HB LEU 13 2.686 0.288 -3.020 105 HB3 LEU 13 1HB LEU 13 4.029 -0.251 -3.990 106 HG LEU 13 HG LEU 13 1.793 -2.141 -3.014 107 HD11 LEU 13 1HD1 LEU 13 0.842 -0.374 -4.492 108 HD12 LEU 13 2HD1 LEU 13 2.052 -0.734 -5.748 109 HD13 LEU 13 3HD1 LEU 13 0.829 -1.951 -5.303 110 HD21 LEU 13 3HD2 LEU 13 2.632 -3.692 -4.802 111 HD22 LEU 13 1HD2 LEU 13 3.952 -2.561 -5.192 112 HD23 LEU 13 2HD2 LEU 13 3.899 -3.370 -3.607 113 H LYS 14 H LYS 14 3.681 1.440 -0.936 114 HA LYS 14 HA LYS 14 6.025 2.892 -1.442 115 HB2 LYS 14 2HB LYS 14 4.370 3.215 1.121 116 HB3 LYS 14 1HB LYS 14 5.508 4.387 0.483 117 HG2 LYS 14 2HG LYS 14 4.083 4.714 -1.561 118 HG3 LYS 14 1HG LYS 14 2.945 3.508 -0.963 119 HD2 LYS 14 1HD LYS 14 2.645 4.939 1.170 120 HD3 LYS 14 2HD LYS 14 3.647 6.178 0.405 121 HE2 LYS 14 1HE LYS 14 1.953 6.278 -1.531 122 HE3 LYS 14 2HE LYS 14 0.963 5.083 -0.676 123 HZ1 LYS 14 2HZ LYS 14 0.240 7.341 -0.267 124 HZ3 LYS 14 1HZ LYS 14 1.696 7.772 0.338 125 H HIS 15 H HIS 15 5.458 1.029 1.530 126 HA HIS 15 HA HIS 15 8.041 1.618 2.848 127 HB2 HIS 15 2HB HIS 15 6.006 0.974 4.129 128 HB3 HIS 15 1HB HIS 15 6.014 -0.624 3.404 129 HD2 HIS 15 HD2 HIS 15 7.935 -2.378 4.253 130 HE1 HIS 15 HE1 HIS 15 9.212 -0.161 7.539 131 HE2 HIS 15 HE2 HIS 15 9.366 -2.507 6.494 132 H ILE 16 H ILE 16 6.979 -1.124 0.869 133 HA ILE 16 HA ILE 16 9.475 -2.689 1.125 134 HB ILE 16 HB ILE 16 7.365 -2.935 -1.087 135 HG12 ILE 16 1HG1 ILE 16 7.692 -4.718 1.431 136 HG13 ILE 16 2HG1 ILE 16 6.564 -3.369 1.408 137 HG21 ILE 16 1HG2 ILE 16 9.595 -4.917 -0.253 138 HG22 ILE 16 2HG2 ILE 16 9.514 -4.011 -1.781 139 HG23 ILE 16 3HG2 ILE 16 8.313 -5.255 -1.443 140 HD11 ILE 16 3HD1 ILE 16 5.306 -4.383 -0.533 141 HD12 ILE 16 1HD1 ILE 16 6.355 -5.824 -0.435 142 HD13 ILE 16 2HD1 ILE 16 5.312 -5.391 0.934 143 H LYS 17 H LYS 17 8.368 -0.381 -1.420 144 HA LYS 17 HA LYS 17 10.710 -0.597 -3.116 145 HB2 LYS 17 2HB LYS 17 8.534 0.345 -3.860 146 HB3 LYS 17 1HB LYS 17 8.681 1.701 -2.763 147 HG2 LYS 17 2HG LYS 17 9.084 2.384 -5.056 148 HG3 LYS 17 1HG LYS 17 10.517 2.693 -4.101 149 HD2 LYS 17 2HD LYS 17 11.580 0.574 -5.046 150 HD3 LYS 17 1HD LYS 17 10.112 0.261 -5.979 151 HE2 LYS 17 2HE LYS 17 10.443 2.457 -7.227 152 HE3 LYS 17 1HE LYS 17 11.912 2.767 -6.288 153 HZ1 LYS 17 2HZ LYS 17 12.381 1.779 -8.430 154 HZ3 LYS 17 1HZ LYS 17 11.466 0.463 -8.106 155 H ASP 18 H ASP 18 10.068 1.840 -0.506 156 HA ASP 18 HA ASP 18 12.667 3.169 -0.834 157 HB2 ASP 18 1HB ASP 18 12.214 4.427 1.192 158 HB3 ASP 18 2HB ASP 18 10.882 4.451 0.073 159 HD2 ASP 18 HD2 ASP 18 8.719 3.920 2.628 160 H GLY 19 H GLY 19 11.751 0.477 1.321 161 HA2 GLY 19 1HA GLY 19 14.367 0.463 2.787 162 HA3 GLY 19 2HA GLY 19 13.093 -0.730 2.925 163 H LYS 20 H LYS 20 12.811 -2.194 0.989 164 HA LYS 20 HA LYS 20 15.432 -3.408 0.254 165 HB2 LYS 20 2HB LYS 20 12.525 -4.216 -0.410 166 HB3 LYS 20 1HB LYS 20 13.905 -5.109 -1.048 167 HG2 LYS 20 1HG LYS 20 14.702 -5.614 1.293 168 HG3 LYS 20 2HG LYS 20 13.369 -4.684 1.957 169 HD2 LYS 20 1HD LYS 20 12.712 -6.975 2.131 170 HD3 LYS 20 2HD LYS 20 11.703 -6.245 0.904 171 HE2 LYS 20 1HE LYS 20 12.294 -8.459 0.135 172 HE3 LYS 20 2HE LYS 20 13.136 -7.329 -0.917 173 HZ1 LYS 20 2HZ LYS 20 15.143 -7.698 0.437 174 HZ3 LYS 20 1HZ LYS 20 14.342 -8.746 1.403 175 HN1 NH2 21 2HN NH2 21 13.911 -1.878 -3.311 176 HN2 NH2 21 1HN NH2 21 12.727 -2.426 -2.020 Start of MODEL 17 1 H1 ACE 1 3HA ACE 1 -18.910 1.082 2.476 2 H2 ACE 1 1HA ACE 1 -17.431 0.191 2.021 3 H3 ACE 1 2HA ACE 1 -18.966 -0.103 1.144 4 H ASN 1 H ASN 1 -17.194 2.379 -1.090 5 HA ASN 1 HA ASN 1 -16.776 -0.467 -0.163 6 HB2 ASN 1 1HB ASN 1 -17.798 -1.562 -2.039 7 HB3 ASN 1 2HB ASN 1 -18.992 -0.588 -1.239 8 HD21 ASN 1 2HD2 ASN 1 -17.338 -1.133 -4.220 9 HD22 ASN 1 1HD2 ASN 1 -18.253 0.120 -5.196 10 H GLU 2 H GLU 2 -15.321 -1.626 -1.517 11 HA GLU 2 HA GLU 2 -13.076 -1.875 -2.028 12 HB2 GLU 2 2HB GLU 2 -14.628 -1.627 -4.144 13 HB3 GLU 2 1HB GLU 2 -13.911 -0.050 -4.364 14 HG2 GLU 2 2HG GLU 2 -11.627 -1.128 -4.660 15 HG3 GLU 2 1HG GLU 2 -12.315 -2.708 -4.306 16 HE2 GLU 2 HE2 GLU 2 -13.747 -3.169 -7.415 17 H VAL 3 H VAL 3 -13.555 1.317 -1.019 18 HA VAL 3 HA VAL 3 -10.901 2.388 -1.688 19 HB VAL 3 HB VAL 3 -12.841 3.310 0.517 20 HG11 VAL 3 1HG1 VAL 3 -11.683 5.524 0.343 21 HG12 VAL 3 2HG1 VAL 3 -10.530 4.841 -0.840 22 HG13 VAL 3 3HG1 VAL 3 -10.554 4.254 0.842 23 HG21 VAL 3 3HG2 VAL 3 -13.622 5.083 -1.078 24 HG22 VAL 3 1HG2 VAL 3 -14.026 3.465 -1.662 25 HG23 VAL 3 2HG2 VAL 3 -12.657 4.344 -2.387 26 H SER 4 H SER 4 -12.242 1.165 1.359 27 HA SER 4 HA SER 4 -9.928 1.095 2.987 28 HB2 SER 4 2HB SER 4 -12.225 0.544 3.772 29 HB3 SER 4 1HB SER 4 -12.119 -1.056 3.030 30 HG SER 4 HG SER 4 -10.275 -1.430 4.345 31 H GLU 5 H GLU 5 -10.927 -1.799 1.104 32 HA GLU 5 HA GLU 5 -8.620 -3.356 1.438 33 HB2 GLU 5 1HB GLU 5 -9.204 -4.705 -0.510 34 HB3 GLU 5 2HB GLU 5 -10.538 -4.392 0.572 35 HG2 GLU 5 2HG GLU 5 -11.380 -2.603 -1.044 36 HG3 GLU 5 1HG GLU 5 -10.080 -3.028 -2.167 37 HE2 GLU 5 HE2 GLU 5 -13.356 -5.341 -1.724 38 H ARG 6 H ARG 6 -9.004 -1.086 -1.294 39 HA ARG 6 HA ARG 6 -6.338 -1.709 -2.412 40 HB2 ARG 6 2HB ARG 6 -8.414 -0.742 -3.706 41 HB3 ARG 6 1HB ARG 6 -8.069 0.817 -2.964 42 HG2 ARG 6 2HG ARG 6 -5.771 0.801 -4.079 43 HG3 ARG 6 1HG ARG 6 -6.182 -0.736 -4.868 44 HD2 ARG 6 2HD ARG 6 -8.148 0.382 -6.020 45 HD3 ARG 6 1HD ARG 6 -7.734 1.918 -5.239 46 HH11 ARG 6 2HH2 ARG 6 -8.585 2.234 -7.424 47 HH12 ARG 6 1HH2 ARG 6 -7.959 2.879 -9.024 48 HH21 ARG 6 2HH1 ARG 6 -4.753 1.743 -8.482 49 HH22 ARG 6 1HH1 ARG 6 -5.934 2.619 -9.580 50 H VAL 7 H VAL 7 -7.337 1.194 -0.431 51 HA VAL 7 HA VAL 7 -4.840 2.438 -0.285 52 HB VAL 7 HB VAL 7 -7.006 2.277 1.872 53 HG11 VAL 7 1HG1 VAL 7 -4.618 4.231 1.794 54 HG12 VAL 7 2HG1 VAL 7 -4.936 2.999 3.040 55 HG13 VAL 7 3HG1 VAL 7 -6.040 4.370 2.866 56 HG21 VAL 7 3HG2 VAL 7 -7.682 4.522 1.024 57 HG22 VAL 7 1HG2 VAL 7 -7.689 3.383 -0.328 58 HG23 VAL 7 2HG2 VAL 7 -6.347 4.528 -0.157 59 H HIS 8 H HIS 8 -5.906 -0.180 2.018 60 HA HIS 8 HA HIS 8 -3.659 -0.549 3.565 61 HB2 HIS 8 1HB HIS 8 -6.051 -1.789 3.409 62 HB3 HIS 8 2HB HIS 8 -5.191 -2.981 2.472 63 HD2 HIS 8 HD2 HIS 8 -2.654 -3.671 3.782 64 HE1 HIS 8 HE1 HIS 8 -4.510 -3.769 7.515 65 HE2 HIS 8 HE2 HIS 8 -2.402 -4.591 6.286 66 H VAL 9 H VAL 9 -4.243 -2.192 0.406 67 HA VAL 9 HA VAL 9 -1.666 -3.614 0.403 68 HB VAL 9 HB VAL 9 -2.170 -4.472 -1.709 69 HG11 VAL 9 1HG1 VAL 9 -4.275 -5.678 -1.390 70 HG12 VAL 9 2HG1 VAL 9 -3.429 -5.509 0.165 71 HG13 VAL 9 3HG1 VAL 9 -4.832 -4.479 -0.204 72 HG21 VAL 9 3HG2 VAL 9 -3.056 -2.526 -3.008 73 HG22 VAL 9 1HG2 VAL 9 -4.081 -3.957 -3.180 74 HG23 VAL 9 2HG2 VAL 9 -4.582 -2.636 -2.099 75 H TYR 10 H TYR 10 -2.613 -0.458 -0.869 76 HA TYR 10 HA TYR 10 -0.204 -0.071 -2.563 77 HB2 TYR 10 2HB TYR 10 -2.500 1.189 -2.820 78 HB3 TYR 10 1HB TYR 10 -2.073 2.111 -1.389 79 HD1 TYR 10 HD2 TYR 10 -1.074 1.393 -4.942 80 HD2 TYR 10 HD1 TYR 10 -0.450 3.962 -1.545 81 HE1 TYR 10 HE2 TYR 10 0.165 2.976 -6.356 82 HE2 TYR 10 HE1 TYR 10 0.782 5.536 -2.971 83 HH TYR 10 HH TYR 10 1.278 4.897 -6.443 84 H HIS 11 H HIS 11 -1.008 0.866 0.822 85 HA HIS 11 HA HIS 11 1.494 2.369 1.281 86 HB2 HIS 11 2HB HIS 11 -0.727 1.299 3.122 87 HB3 HIS 11 1HB HIS 11 0.761 1.839 3.835 88 HD2 HIS 11 HD2 HIS 11 -1.868 3.361 1.274 89 HE1 HIS 11 HE1 HIS 11 -0.534 6.441 3.728 90 HE2 HIS 11 HE2 HIS 11 -2.192 5.930 1.828 91 H ILE 12 H ILE 12 0.672 -1.069 1.862 92 HA ILE 12 HA ILE 12 3.190 -1.722 3.259 93 HB ILE 12 HB ILE 12 1.247 -3.558 1.745 94 HG12 ILE 12 2HG1 ILE 12 1.662 -3.197 4.790 95 HG13 ILE 12 1HG1 ILE 12 0.390 -2.387 3.871 96 HG21 ILE 12 1HG2 ILE 12 3.603 -4.422 3.557 97 HG22 ILE 12 2HG2 ILE 12 2.374 -5.509 2.860 98 HG23 ILE 12 3HG2 ILE 12 3.495 -4.669 1.797 99 HD11 ILE 12 3HD1 ILE 12 -0.567 -4.332 4.985 100 HD12 ILE 12 1HD1 ILE 12 -0.612 -4.617 3.226 101 HD13 ILE 12 2HD1 ILE 12 0.601 -5.438 4.246 102 H LEU 13 H LEU 13 2.244 -2.003 -0.215 103 HA LEU 13 HA LEU 13 4.869 -2.854 -1.184 104 HB2 LEU 13 1HB LEU 13 2.549 -1.405 -2.622 105 HB3 LEU 13 2HB LEU 13 3.952 -1.963 -3.497 106 HG LEU 13 HG LEU 13 2.117 -3.851 -1.895 107 HD11 LEU 13 1HD1 LEU 13 1.101 -4.486 -4.071 108 HD12 LEU 13 2HD1 LEU 13 2.092 -3.277 -4.928 109 HD13 LEU 13 3HD1 LEU 13 0.853 -2.759 -3.758 110 HD21 LEU 13 3HD2 LEU 13 3.205 -5.677 -3.236 111 HD22 LEU 13 1HD2 LEU 13 4.293 -4.493 -4.002 112 HD23 LEU 13 2HD2 LEU 13 4.406 -4.820 -2.256 113 H LYS 14 H LYS 14 3.451 0.516 -1.084 114 HA LYS 14 HA LYS 14 5.604 1.934 -2.167 115 HB2 LYS 14 1HB LYS 14 3.348 2.809 -1.559 116 HB3 LYS 14 2HB LYS 14 3.819 2.891 0.134 117 HG2 LYS 14 1HG LYS 14 5.616 4.578 -0.472 118 HG3 LYS 14 2HG LYS 14 5.190 4.421 -2.178 119 HD2 LYS 14 1HD LYS 14 2.844 5.240 -1.658 120 HD3 LYS 14 2HD LYS 14 3.288 5.420 0.042 121 HE2 LYS 14 1HE LYS 14 5.065 7.121 -0.600 122 HE3 LYS 14 2HE LYS 14 4.634 6.931 -2.306 123 HZ1 LYS 14 2HZ LYS 14 2.784 7.855 -0.177 124 HZ3 LYS 14 1HZ LYS 14 2.387 7.679 -1.753 125 H HIS 15 H HIS 15 5.334 1.040 1.252 126 HA HIS 15 HA HIS 15 7.779 2.397 2.217 127 HB2 HIS 15 2HB HIS 15 5.872 1.861 3.722 128 HB3 HIS 15 1HB HIS 15 6.131 0.140 3.495 129 HD2 HIS 15 HD2 HIS 15 8.284 -0.986 4.756 130 HE1 HIS 15 HE1 HIS 15 9.209 2.280 7.168 131 HE2 HIS 15 HE2 HIS 15 9.712 -0.225 6.868 132 H ILE 16 H ILE 16 7.179 -0.943 1.200 133 HA ILE 16 HA ILE 16 9.876 -1.972 1.806 134 HB ILE 16 HB ILE 16 7.834 -3.166 -0.146 135 HG12 ILE 16 2HG1 ILE 16 8.457 -4.092 2.746 136 HG13 ILE 16 1HG1 ILE 16 7.159 -2.950 2.424 137 HG21 ILE 16 1HG2 ILE 16 10.117 -4.072 -0.611 138 HG22 ILE 16 2HG2 ILE 16 10.342 -4.474 1.108 139 HG23 ILE 16 3HG2 ILE 16 9.116 -5.321 0.131 140 HD11 ILE 16 3HD1 ILE 16 6.177 -5.168 2.596 141 HD12 ILE 16 1HD1 ILE 16 7.241 -5.831 1.338 142 HD13 ILE 16 2HD1 ILE 16 6.002 -4.620 0.913 143 H LYS 17 H LYS 17 8.489 -0.838 -1.348 144 HA LYS 17 HA LYS 17 11.003 -1.124 -2.838 145 HB2 LYS 17 2HB LYS 17 8.677 0.789 -3.506 146 HB3 LYS 17 1HB LYS 17 9.970 0.327 -4.588 147 HG2 LYS 17 2HG LYS 17 7.676 -1.470 -3.602 148 HG3 LYS 17 1HG LYS 17 7.934 -0.814 -5.199 149 HD2 LYS 17 1HD LYS 17 10.019 -2.191 -5.481 150 HD3 LYS 17 2HD LYS 17 9.814 -2.884 -3.880 151 HE2 LYS 17 2HE LYS 17 7.768 -3.190 -6.186 152 HE3 LYS 17 1HE LYS 17 9.028 -4.359 -5.799 153 HZ1 LYS 17 2HZ LYS 17 8.045 -4.629 -3.597 154 HZ3 LYS 17 1HZ LYS 17 6.868 -3.547 -3.937 155 H ASP 18 H ASP 18 9.694 1.826 -1.197 156 HA ASP 18 HA ASP 18 11.941 3.502 -2.073 157 HB2 ASP 18 2HB ASP 18 11.192 5.238 -0.584 158 HB3 ASP 18 1HB ASP 18 9.883 4.579 -1.523 159 HD2 ASP 18 HD2 ASP 18 7.966 4.693 1.275 160 H GLY 19 H GLY 19 11.623 1.494 0.847 161 HA2 GLY 19 1HA GLY 19 14.143 2.525 2.112 162 HA3 GLY 19 2HA GLY 19 13.171 1.181 2.677 163 H LYS 20 H LYS 20 13.268 -0.841 1.318 164 HA LYS 20 HA LYS 20 16.131 -1.530 0.709 165 HB2 LYS 20 1HB LYS 20 13.574 -3.256 0.844 166 HB3 LYS 20 2HB LYS 20 15.117 -3.925 0.316 167 HG2 LYS 20 1HG LYS 20 16.180 -3.271 2.512 168 HG3 LYS 20 2HG LYS 20 14.638 -2.616 3.069 169 HD2 LYS 20 1HD LYS 20 13.570 -4.898 2.809 170 HD3 LYS 20 2HD LYS 20 15.113 -5.557 2.255 171 HE2 LYS 20 1HE LYS 20 16.177 -4.944 4.485 172 HE3 LYS 20 2HE LYS 20 14.631 -4.284 5.040 173 HZ1 LYS 20 2HZ LYS 20 13.649 -6.468 4.789 174 HZ3 LYS 20 1HZ LYS 20 14.928 -6.518 5.806 175 HN1 NH2 21 2HN NH2 21 14.021 -1.882 -2.863 176 HN2 NH2 21 1HN NH2 21 13.153 -2.271 -1.294 Start of MODEL 18 1 H1 ACE 1 3HA ACE 1 -15.854 -3.465 3.003 2 H2 ACE 1 1HA ACE 1 -14.813 -3.120 1.595 3 H3 ACE 1 2HA ACE 1 -16.580 -3.319 1.380 4 H ASN 1 H ASN 1 -16.176 0.438 1.585 5 HA ASN 1 HA ASN 1 -15.261 -1.756 -0.270 6 HB2 ASN 1 2HB ASN 1 -17.047 -1.630 -1.863 7 HB3 ASN 1 1HB ASN 1 -17.708 -2.065 -0.318 8 HD21 ASN 1 2HD2 ASN 1 -17.791 0.263 -2.859 9 HD22 ASN 1 1HD2 ASN 1 -19.124 1.302 -2.149 10 H GLU 2 H GLU 2 -14.625 -0.928 -2.295 11 HA GLU 2 HA GLU 2 -12.917 0.140 -3.407 12 HB2 GLU 2 1HB GLU 2 -15.265 1.137 -3.993 13 HB3 GLU 2 2HB GLU 2 -14.838 2.523 -3.014 14 HG2 GLU 2 1HG GLU 2 -12.842 2.991 -4.539 15 HG3 GLU 2 2HG GLU 2 -13.258 1.576 -5.502 16 HE2 GLU 2 HE2 GLU 2 -14.185 4.653 -4.482 17 H VAL 3 H VAL 3 -13.596 2.113 -0.599 18 HA VAL 3 HA VAL 3 -11.003 3.606 -0.739 19 HB VAL 3 HB VAL 3 -13.108 3.501 1.510 20 HG11 VAL 3 1HG1 VAL 3 -10.743 5.446 1.160 21 HG12 VAL 3 2HG1 VAL 3 -10.908 4.202 2.426 22 HG13 VAL 3 3HG1 VAL 3 -12.030 5.574 2.397 23 HG21 VAL 3 3HG2 VAL 3 -14.091 4.570 -0.518 24 HG22 VAL 3 1HG2 VAL 3 -12.701 5.675 -0.647 25 HG23 VAL 3 2HG2 VAL 3 -13.820 5.780 0.742 26 H SER 4 H SER 4 -12.366 1.318 1.613 27 HA SER 4 HA SER 4 -10.043 0.582 3.034 28 HB2 SER 4 1HB SER 4 -11.127 -1.534 3.677 29 HB3 SER 4 2HB SER 4 -12.236 -0.170 3.742 30 HG SER 4 HG SER 4 -13.143 -1.991 2.762 31 H GLU 5 H GLU 5 -11.135 -1.341 0.203 32 HA GLU 5 HA GLU 5 -8.886 -2.988 -0.093 33 HB2 GLU 5 1HB GLU 5 -9.507 -3.442 -2.419 34 HB3 GLU 5 2HB GLU 5 -10.814 -3.567 -1.265 35 HG2 GLU 5 2HG GLU 5 -11.697 -1.326 -2.031 36 HG3 GLU 5 1HG GLU 5 -10.395 -1.208 -3.224 37 HE2 GLU 5 HE2 GLU 5 -11.735 -3.511 -5.434 38 H ARG 6 H ARG 6 -9.181 0.166 -1.738 39 HA ARG 6 HA ARG 6 -6.534 -0.048 -3.029 40 HB2 ARG 6 2HB ARG 6 -8.571 1.412 -3.826 41 HB3 ARG 6 1HB ARG 6 -8.186 2.543 -2.533 42 HG2 ARG 6 2HG ARG 6 -5.883 2.901 -3.577 43 HG3 ARG 6 1HG ARG 6 -6.331 1.810 -4.903 44 HD2 ARG 6 2HD ARG 6 -8.258 3.344 -5.514 45 HD3 ARG 6 1HD ARG 6 -7.806 4.438 -4.195 46 HH11 ARG 6 1HH2 ARG 6 -8.635 5.613 -6.074 47 HH12 ARG 6 2HH2 ARG 6 -7.981 6.816 -7.295 48 HH21 ARG 6 2HH1 ARG 6 -4.812 5.467 -7.263 49 HH22 ARG 6 1HH1 ARG 6 -5.961 6.737 -7.921 50 H VAL 7 H VAL 7 -7.461 1.861 -0.064 51 HA VAL 7 HA VAL 7 -4.932 2.879 0.560 52 HB VAL 7 HB VAL 7 -7.141 1.953 2.466 53 HG11 VAL 7 1HG1 VAL 7 -6.133 3.437 4.219 54 HG12 VAL 7 2HG1 VAL 7 -4.695 3.689 3.189 55 HG13 VAL 7 3HG1 VAL 7 -5.072 2.073 3.837 56 HG21 VAL 7 3HG2 VAL 7 -6.369 4.800 1.513 57 HG22 VAL 7 1HG2 VAL 7 -7.736 4.365 2.571 58 HG23 VAL 7 2HG2 VAL 7 -7.734 3.866 0.874 59 H HIS 8 H HIS 8 -6.096 -0.396 1.675 60 HA HIS 8 HA HIS 8 -3.862 -1.399 2.931 61 HB2 HIS 8 2HB HIS 8 -6.297 -2.405 2.354 62 HB3 HIS 8 1HB HIS 8 -5.482 -3.181 1.022 63 HD2 HIS 8 HD2 HIS 8 -2.952 -4.382 1.961 64 HE1 HIS 8 HE1 HIS 8 -4.846 -5.855 5.372 65 HE2 HIS 8 HE2 HIS 8 -2.747 -6.196 3.921 66 H VAL 9 H VAL 9 -4.499 -1.675 -0.613 67 HA VAL 9 HA VAL 9 -1.986 -3.106 -1.175 68 HB VAL 9 HB VAL 9 -2.523 -3.116 -3.443 69 HG11 VAL 9 3HG2 VAL 9 -4.695 -4.232 -3.564 70 HG12 VAL 9 1HG2 VAL 9 -3.871 -4.678 -2.052 71 HG13 VAL 9 2HG2 VAL 9 -5.206 -3.500 -2.028 72 HG21 VAL 9 1HG1 VAL 9 -4.736 -1.060 -3.083 73 HG22 VAL 9 2HG1 VAL 9 -4.451 -1.988 -4.573 74 HG23 VAL 9 3HG1 VAL 9 -3.238 -0.827 -4.008 75 H TYR 10 H TYR 10 -2.792 0.339 -1.163 76 HA TYR 10 HA TYR 10 -0.352 1.218 -2.614 77 HB2 TYR 10 2HB TYR 10 -2.580 2.595 -2.378 78 HB3 TYR 10 1HB TYR 10 -2.135 2.895 -0.707 79 HD1 TYR 10 HD1 TYR 10 -1.080 3.484 -4.273 80 HD2 TYR 10 HD2 TYR 10 -0.446 4.604 -0.165 81 HE1 TYR 10 HE1 TYR 10 0.274 5.404 -4.995 82 HE2 TYR 10 HE2 TYR 10 0.898 6.522 -0.903 83 HH TYR 10 HH TYR 10 1.481 7.159 -4.360 84 H HIS 11 H HIS 11 -1.153 0.887 0.889 85 HA HIS 11 HA HIS 11 1.408 1.985 1.853 86 HB2 HIS 11 1HB HIS 11 -0.869 0.397 3.177 87 HB3 HIS 11 2HB HIS 11 0.640 0.555 4.024 88 HD2 HIS 11 HD2 HIS 11 -1.904 3.052 2.277 89 HE1 HIS 11 HE1 HIS 11 -0.378 4.930 5.658 90 HE2 HIS 11 HE2 HIS 11 -2.074 5.247 3.750 91 H ILE 12 H ILE 12 0.461 -1.380 1.082 92 HA ILE 12 HA ILE 12 2.937 -2.610 2.120 93 HB ILE 12 HB ILE 12 0.960 -3.666 0.017 94 HG12 ILE 12 1HG1 ILE 12 1.313 -4.479 2.980 95 HG13 ILE 12 2HG1 ILE 12 0.081 -3.351 2.411 96 HG21 ILE 12 1HG2 ILE 12 2.008 -5.927 0.320 97 HG22 ILE 12 2HG2 ILE 12 3.183 -4.787 -0.322 98 HG23 ILE 12 3HG2 ILE 12 3.242 -5.231 1.401 99 HD11 ILE 12 3HD1 ILE 12 -0.939 -5.545 2.713 100 HD12 ILE 12 1HD1 ILE 12 0.213 -6.325 1.619 101 HD13 ILE 12 2HD1 ILE 12 -0.963 -5.145 0.977 102 H LEU 13 H LEU 13 2.016 -1.506 -1.192 103 HA LEU 13 HA LEU 13 4.616 -2.023 -2.432 104 HB2 LEU 13 1HB LEU 13 2.357 -0.054 -3.192 105 HB3 LEU 13 2HB LEU 13 3.738 -0.299 -4.230 106 HG LEU 13 HG LEU 13 1.810 -2.567 -3.431 107 HD11 LEU 13 1HD1 LEU 13 0.788 -2.301 -5.679 108 HD12 LEU 13 2HD1 LEU 13 0.615 -0.805 -4.744 109 HD13 LEU 13 3HD1 LEU 13 1.841 -0.906 -6.032 110 HD21 LEU 13 3HD2 LEU 13 3.973 -2.484 -5.644 111 HD22 LEU 13 1HD2 LEU 13 2.825 -3.816 -5.356 112 HD23 LEU 13 2HD2 LEU 13 4.056 -3.436 -4.142 113 H LYS 14 H LYS 14 3.310 1.089 -1.048 114 HA LYS 14 HA LYS 14 5.502 2.752 -1.518 115 HB2 LYS 14 1HB LYS 14 3.249 3.368 -0.595 116 HB3 LYS 14 2HB LYS 14 3.753 2.819 0.997 117 HG2 LYS 14 2HG LYS 14 5.598 4.602 0.959 118 HG3 LYS 14 1HG LYS 14 5.053 5.093 -0.646 119 HD2 LYS 14 2HD LYS 14 2.722 5.588 0.383 120 HD3 LYS 14 1HD LYS 14 3.395 5.190 1.953 121 HE2 LYS 14 2HE LYS 14 3.427 7.580 1.822 122 HE3 LYS 14 1HE LYS 14 5.111 7.085 1.671 123 HZ1 LYS 14 2HZ LYS 14 4.924 7.383 -0.727 124 HZ3 LYS 14 1HZ LYS 14 4.555 8.763 0.067 125 H HIS 15 H HIS 15 5.180 0.658 1.320 126 HA HIS 15 HA HIS 15 7.662 1.480 2.704 127 HB2 HIS 15 2HB HIS 15 5.730 0.478 3.912 128 HB3 HIS 15 1HB HIS 15 5.939 -1.041 3.058 129 HD2 HIS 15 HD2 HIS 15 8.068 -2.609 3.786 130 HE1 HIS 15 HE1 HIS 15 9.041 -0.526 7.259 131 HE2 HIS 15 HE2 HIS 15 9.494 -2.740 6.028 132 H ILE 16 H ILE 16 6.973 -1.181 0.469 133 HA ILE 16 HA ILE 16 9.621 -2.466 0.657 134 HB ILE 16 HB ILE 16 7.587 -2.753 -1.621 135 HG12 ILE 16 1HG1 ILE 16 8.090 -4.709 0.732 136 HG13 ILE 16 2HG1 ILE 16 6.823 -3.493 0.818 137 HG21 ILE 16 1HG2 ILE 16 8.798 -4.899 -2.158 138 HG22 ILE 16 2HG2 ILE 16 10.011 -4.535 -0.905 139 HG23 ILE 16 3HG2 ILE 16 9.861 -3.504 -2.346 140 HD11 ILE 16 3HD1 ILE 16 5.797 -5.584 0.138 141 HD12 ILE 16 1HD1 ILE 16 5.691 -4.450 -1.229 142 HD13 ILE 16 2HD1 ILE 16 6.890 -5.772 -1.248 143 H LYS 17 H LYS 17 8.323 -0.170 -1.852 144 HA LYS 17 HA LYS 17 10.853 0.016 -3.289 145 HB2 LYS 17 1HB LYS 17 9.982 1.814 -4.576 146 HB3 LYS 17 2HB LYS 17 8.782 0.556 -4.410 147 HG2 LYS 17 1HG LYS 17 7.557 1.981 -2.678 148 HG3 LYS 17 2HG LYS 17 8.762 3.248 -2.894 149 HD2 LYS 17 2HD LYS 17 8.173 3.400 -5.350 150 HD3 LYS 17 1HD LYS 17 6.951 2.141 -5.137 151 HE2 LYS 17 2HE LYS 17 5.676 3.615 -3.532 152 HE3 LYS 17 1HE LYS 17 6.919 4.868 -3.665 153 HZ1 LYS 17 2HZ LYS 17 6.425 5.001 -6.044 154 HZ3 LYS 17 1HZ LYS 17 5.278 3.842 -5.917 155 H ASP 18 H ASP 18 9.655 2.136 -0.636 156 HA ASP 18 HA ASP 18 11.981 3.948 -0.824 157 HB2 ASP 18 1HB ASP 18 11.255 5.029 1.204 158 HB3 ASP 18 2HB ASP 18 9.958 4.849 0.057 159 HD2 ASP 18 HD2 ASP 18 8.380 4.975 1.228 160 H GLY 19 H GLY 19 11.464 1.014 1.120 161 HA2 GLY 19 2HA GLY 19 13.986 1.342 2.714 162 HA3 GLY 19 1HA GLY 19 12.920 -0.047 2.728 163 H LYS 20 H LYS 20 12.965 -1.398 0.816 164 HA LYS 20 HA LYS 20 14.006 -2.646 -1.074 165 HB2 LYS 20 1HB LYS 20 15.148 -0.391 -1.798 166 HB3 LYS 20 2HB LYS 20 16.567 -0.980 -0.930 167 HG2 LYS 20 2HG LYS 20 16.578 -3.068 -2.366 168 HG3 LYS 20 1HG LYS 20 15.151 -2.481 -3.224 169 HD2 LYS 20 2HD LYS 20 16.448 -0.437 -3.980 170 HD3 LYS 20 1HD LYS 20 17.875 -1.026 -3.118 171 HE2 LYS 20 2HE LYS 20 17.903 -3.107 -4.584 172 HE3 LYS 20 1HE LYS 20 16.474 -2.518 -5.446 173 HZ1 LYS 20 2HZ LYS 20 19.078 -1.101 -5.300 174 HZ3 LYS 20 1HZ LYS 20 17.759 -0.557 -6.097 175 HN1 NH2 21 2HN NH2 21 16.810 -3.673 1.791 176 HN2 NH2 21 1HN NH2 21 16.394 -1.899 1.549 Start of MODEL 19 1 H1 ACE 1 3HA ACE 1 -15.786 -4.903 -0.348 2 H2 ACE 1 1HA ACE 1 -16.307 -4.279 1.236 3 H3 ACE 1 2HA ACE 1 -14.570 -4.316 0.812 4 H ASN 1 H ASN 1 -15.250 -1.996 1.632 5 HA ASN 1 HA ASN 1 -16.354 -0.173 -0.466 6 HB2 ASN 1 2HB ASN 1 -16.329 1.590 1.043 7 HB3 ASN 1 1HB ASN 1 -16.960 0.192 1.859 8 HD21 ASN 1 1HD2 ASN 1 -14.525 2.580 1.861 9 HD22 ASN 1 2HD2 ASN 1 -13.562 1.935 3.273 10 H GLU 2 H GLU 2 -15.326 1.215 -1.721 11 HA GLU 2 HA GLU 2 -12.837 0.789 -2.791 12 HB2 GLU 2 2HB GLU 2 -14.861 2.392 -3.519 13 HB3 GLU 2 1HB GLU 2 -13.892 3.667 -2.830 14 HG2 GLU 2 2HG GLU 2 -13.077 1.721 -5.105 15 HG3 GLU 2 1HG GLU 2 -13.687 3.345 -5.327 16 HE2 GLU 2 HE2 GLU 2 -11.099 1.472 -4.949 17 H VAL 3 H VAL 3 -13.258 3.061 -0.087 18 HA VAL 3 HA VAL 3 -10.524 4.162 -0.195 19 HB VAL 3 HB VAL 3 -12.508 4.188 2.161 20 HG11 VAL 3 3HG2 VAL 3 -10.195 4.730 2.907 21 HG12 VAL 3 1HG2 VAL 3 -11.224 6.171 2.980 22 HG13 VAL 3 2HG2 VAL 3 -10.052 5.978 1.643 23 HG21 VAL 3 1HG1 VAL 3 -13.566 5.345 0.225 24 HG22 VAL 3 2HG1 VAL 3 -13.116 6.518 1.469 25 HG23 VAL 3 3HG1 VAL 3 -12.117 6.355 -0.004 26 H SER 4 H SER 4 -12.031 1.874 2.046 27 HA SER 4 HA SER 4 -9.753 0.936 3.447 28 HB2 SER 4 1HB SER 4 -12.098 0.335 4.002 29 HB3 SER 4 2HB SER 4 -12.149 -0.816 2.660 30 HG SER 4 HG SER 4 -10.375 -1.885 3.648 31 H GLU 5 H GLU 5 -11.006 -0.802 0.565 32 HA GLU 5 HA GLU 5 -8.878 -2.600 0.182 33 HB2 GLU 5 1HB GLU 5 -9.577 -3.013 -2.102 34 HB3 GLU 5 2HB GLU 5 -10.895 -2.984 -0.960 35 HG2 GLU 5 1HG GLU 5 -11.389 -0.567 -1.795 36 HG3 GLU 5 2HG GLU 5 -10.187 -0.832 -3.062 37 HE2 GLU 5 HE2 GLU 5 -13.827 -2.602 -3.155 38 H ARG 6 H ARG 6 -8.997 0.591 -1.385 39 HA ARG 6 HA ARG 6 -6.401 0.247 -2.760 40 HB2 ARG 6 1HB ARG 6 -8.357 1.832 -3.488 41 HB3 ARG 6 2HB ARG 6 -7.912 2.911 -2.170 42 HG2 ARG 6 1HG ARG 6 -5.651 3.268 -3.184 43 HG3 ARG 6 2HG ARG 6 -6.032 2.186 -4.528 44 HD2 ARG 6 1HD ARG 6 -7.650 4.747 -3.880 45 HD3 ARG 6 2HD ARG 6 -6.249 4.716 -4.953 46 HH11 ARG 6 1HH1 ARG 6 -8.038 6.230 -5.591 47 HH12 ARG 6 2HH1 ARG 6 -9.151 6.399 -7.040 48 HH21 ARG 6 1HH2 ARG 6 -9.307 3.004 -7.600 49 HH22 ARG 6 2HH2 ARG 6 -9.820 4.694 -8.099 50 H VAL 7 H VAL 7 -7.117 2.168 0.268 51 HA VAL 7 HA VAL 7 -4.504 2.996 0.815 52 HB VAL 7 HB VAL 7 -6.669 2.167 2.818 53 HG11 VAL 7 3HG2 VAL 7 -4.102 3.779 3.400 54 HG12 VAL 7 1HG2 VAL 7 -5.484 3.594 4.516 55 HG13 VAL 7 2HG2 VAL 7 -4.520 2.181 4.065 56 HG21 VAL 7 1HG1 VAL 7 -5.818 4.975 1.807 57 HG22 VAL 7 2HG1 VAL 7 -7.114 4.626 2.980 58 HG23 VAL 7 3HG1 VAL 7 -7.283 4.113 1.296 59 H HIS 8 H HIS 8 -5.844 -0.224 1.876 60 HA HIS 8 HA HIS 8 -3.657 -1.407 3.058 61 HB2 HIS 8 1HB HIS 8 -6.155 -2.252 2.480 62 HB3 HIS 8 2HB HIS 8 -5.403 -3.020 1.108 63 HD2 HIS 8 HD2 HIS 8 -2.930 -4.389 1.955 64 HE1 HIS 8 HE1 HIS 8 -4.842 -5.892 5.342 65 HE2 HIS 8 HE2 HIS 8 -2.787 -6.286 3.841 66 H VAL 9 H VAL 9 -4.374 -1.546 -0.475 67 HA VAL 9 HA VAL 9 -1.940 -3.053 -1.151 68 HB VAL 9 HB VAL 9 -2.511 -2.909 -3.413 69 HG11 VAL 9 1HG1 VAL 9 -5.160 -3.315 -1.942 70 HG12 VAL 9 2HG1 VAL 9 -4.728 -3.951 -3.542 71 HG13 VAL 9 3HG1 VAL 9 -3.863 -4.522 -2.096 72 HG21 VAL 9 3HG2 VAL 9 -4.749 -0.885 -2.927 73 HG22 VAL 9 1HG2 VAL 9 -4.360 -1.674 -4.473 74 HG23 VAL 9 2HG2 VAL 9 -3.214 -0.532 -3.759 75 H TYR 10 H TYR 10 -2.582 0.413 -0.986 76 HA TYR 10 HA TYR 10 -0.129 1.248 -2.444 77 HB2 TYR 10 2HB TYR 10 -2.290 2.707 -2.124 78 HB3 TYR 10 1HB TYR 10 -1.822 2.912 -0.444 79 HD1 TYR 10 HD1 TYR 10 -0.589 3.495 -3.981 80 HD2 TYR 10 HD2 TYR 10 -0.268 4.671 0.147 81 HE1 TYR 10 HE1 TYR 10 0.799 5.418 -4.627 82 HE2 TYR 10 HE2 TYR 10 1.108 6.593 -0.515 83 HH TYR 10 HH TYR 10 1.937 7.193 -3.930 84 H HIS 11 H HIS 11 -0.876 0.777 1.047 85 HA HIS 11 HA HIS 11 1.744 1.760 2.009 86 HB2 HIS 11 1HB HIS 11 -0.569 0.198 3.315 87 HB3 HIS 11 2HB HIS 11 0.953 0.294 4.143 88 HD2 HIS 11 HD2 HIS 11 -1.405 3.011 2.414 89 HE1 HIS 11 HE1 HIS 11 -0.120 4.533 6.061 90 HE2 HIS 11 HE2 HIS 11 -1.615 5.083 4.043 91 H ILE 12 H ILE 12 0.625 -1.520 1.122 92 HA ILE 12 HA ILE 12 3.056 -2.916 2.054 93 HB ILE 12 HB ILE 12 0.981 -3.753 -0.052 94 HG12 ILE 12 2HG1 ILE 12 1.364 -4.772 2.845 95 HG13 ILE 12 1HG1 ILE 12 0.197 -3.526 2.396 96 HG21 ILE 12 1HG2 ILE 12 1.899 -6.086 0.104 97 HG22 ILE 12 2HG2 ILE 12 3.202 -5.519 1.178 98 HG23 ILE 12 3HG2 ILE 12 3.118 -4.981 -0.517 99 HD11 ILE 12 3HD1 ILE 12 -1.008 -5.148 0.879 100 HD12 ILE 12 1HD1 ILE 12 0.101 -6.443 1.407 101 HD13 ILE 12 2HD1 ILE 12 -0.966 -5.663 2.584 102 H LEU 13 H LEU 13 2.144 -1.547 -1.149 103 HA LEU 13 HA LEU 13 4.684 -2.158 -2.480 104 HB2 LEU 13 1HB LEU 13 2.544 -0.017 -3.106 105 HB3 LEU 13 2HB LEU 13 3.888 -0.310 -4.183 106 HG LEU 13 HG LEU 13 1.831 -2.482 -3.443 107 HD11 LEU 13 3HD2 LEU 13 1.912 -0.703 -5.964 108 HD12 LEU 13 1HD2 LEU 13 0.780 -2.043 -5.648 109 HD13 LEU 13 2HD2 LEU 13 0.724 -0.586 -4.642 110 HD21 LEU 13 1HD1 LEU 13 3.954 -2.424 -5.695 111 HD22 LEU 13 2HD1 LEU 13 3.999 -3.456 -4.245 112 HD23 LEU 13 3HD1 LEU 13 2.726 -3.692 -5.454 113 H LYS 14 H LYS 14 3.593 1.026 -0.984 114 HA LYS 14 HA LYS 14 6.016 2.409 -1.352 115 HB2 LYS 14 2HB LYS 14 3.981 2.690 0.907 116 HB3 LYS 14 1HB LYS 14 5.341 3.769 0.757 117 HG2 LYS 14 1HG LYS 14 3.162 3.405 -1.376 118 HG3 LYS 14 2HG LYS 14 3.257 4.704 -0.211 119 HD2 LYS 14 2HD LYS 14 5.262 4.188 -2.498 120 HD3 LYS 14 1HD LYS 14 3.978 5.380 -2.486 121 HE2 LYS 14 1HE LYS 14 5.084 6.582 -0.533 122 HE3 LYS 14 2HE LYS 14 6.406 5.405 -0.566 123 HZ1 LYS 14 2HZ LYS 14 5.647 7.167 -2.828 124 HZ3 LYS 14 1HZ LYS 14 6.865 6.077 -2.854 125 H HIS 15 H HIS 15 5.371 0.199 1.345 126 HA HIS 15 HA HIS 15 7.847 0.858 2.856 127 HB2 HIS 15 1HB HIS 15 5.794 0.040 3.986 128 HB3 HIS 15 2HB HIS 15 5.903 -1.503 3.164 129 HD2 HIS 15 HD2 HIS 15 7.678 -3.299 4.104 130 HE1 HIS 15 HE1 HIS 15 9.019 -1.120 7.386 131 HE2 HIS 15 HE2 HIS 15 9.093 -3.473 6.348 132 H ILE 16 H ILE 16 6.974 -1.861 0.732 133 HA ILE 16 HA ILE 16 9.645 -3.148 0.952 134 HB ILE 16 HB ILE 16 7.409 -3.825 -1.041 135 HG12 ILE 16 2HG1 ILE 16 8.211 -5.378 1.511 136 HG13 ILE 16 1HG1 ILE 16 6.934 -4.165 1.549 137 HG21 ILE 16 1HG2 ILE 16 9.959 -5.429 -0.351 138 HG22 ILE 16 2HG2 ILE 16 9.607 -4.636 -1.903 139 HG23 ILE 16 3HG2 ILE 16 8.621 -5.998 -1.380 140 HD11 ILE 16 3HD1 ILE 16 6.840 -6.737 -0.141 141 HD12 ILE 16 1HD1 ILE 16 5.886 -6.342 1.303 142 HD13 ILE 16 2HD1 ILE 16 5.622 -5.436 -0.204 143 H LYS 17 H LYS 17 8.122 -1.411 -1.887 144 HA LYS 17 HA LYS 17 10.655 -1.471 -3.388 145 HB2 LYS 17 2HB LYS 17 8.443 -1.500 -4.509 146 HB3 LYS 17 1HB LYS 17 8.054 0.092 -3.902 147 HG2 LYS 17 2HG LYS 17 8.636 0.144 -6.279 148 HG3 LYS 17 1HG LYS 17 9.696 1.175 -5.360 149 HD2 LYS 17 2HD LYS 17 11.030 0.040 -7.036 150 HD3 LYS 17 1HD LYS 17 11.523 -0.558 -5.471 151 HE2 LYS 17 1HE LYS 17 11.470 -2.450 -6.970 152 HE3 LYS 17 2HE LYS 17 10.137 -2.677 -5.845 153 HZ1 LYS 17 2HZ LYS 17 9.513 -3.131 -8.125 154 HZ3 LYS 17 1HZ LYS 17 9.932 -1.630 -8.619 155 H ASP 18 H ASP 18 8.911 1.409 -2.005 156 HA ASP 18 HA ASP 18 11.289 3.122 -2.415 157 HB2 ASP 18 2HB ASP 18 8.857 3.912 -2.506 158 HB3 ASP 18 1HB ASP 18 8.798 3.838 -0.759 159 HD2 ASP 18 HD2 ASP 18 9.858 5.240 0.371 160 H GLY 19 H GLY 19 10.123 1.350 0.510 161 HA2 GLY 19 1HA GLY 19 12.021 2.735 2.356 162 HA3 GLY 19 2HA GLY 19 11.026 1.355 2.735 163 H LYS 20 H LYS 20 11.804 -0.691 1.174 164 HA LYS 20 HA LYS 20 14.622 -1.225 2.150 165 HB2 LYS 20 1HB LYS 20 12.369 -3.051 1.142 166 HB3 LYS 20 2HB LYS 20 14.028 -3.625 1.163 167 HG2 LYS 20 1HG LYS 20 12.920 -4.406 3.106 168 HG3 LYS 20 2HG LYS 20 14.231 -3.366 3.589 169 HD2 LYS 20 2HD LYS 20 11.391 -2.189 3.421 170 HD3 LYS 20 1HD LYS 20 11.750 -3.318 4.714 171 HE2 LYS 20 2HE LYS 20 13.592 -1.921 5.598 172 HE3 LYS 20 1HE LYS 20 13.460 -0.786 4.257 173 HZ1 LYS 20 2HZ LYS 20 11.196 -0.281 4.980 174 HZ3 LYS 20 1HZ LYS 20 11.318 -1.328 6.230 175 HN1 NH2 21 2HN NH2 21 14.583 -1.523 -1.994 176 HN2 NH2 21 1HN NH2 21 13.083 -2.035 -1.069 Start of MODEL 20 1 H1 ACE 1 3HA ACE 1 -16.605 -0.177 3.675 2 H2 ACE 1 1HA ACE 1 -15.155 0.818 3.346 3 H3 ACE 1 2HA ACE 1 -14.982 -0.823 4.016 4 H ASN 1 H ASN 1 -16.740 0.671 1.319 5 HA ASN 1 HA ASN 1 -16.026 -1.651 -0.533 6 HB2 ASN 1 1HB ASN 1 -18.140 0.567 -0.842 7 HB3 ASN 1 2HB ASN 1 -17.771 -0.609 -2.080 8 HD21 ASN 1 1HD2 ASN 1 -18.317 -2.849 -1.707 9 HD22 ASN 1 2HD2 ASN 1 -19.583 -3.280 -0.450 10 H GLU 2 H GLU 2 -14.711 -1.320 -2.198 11 HA GLU 2 HA GLU 2 -12.771 -0.660 -3.237 12 HB2 GLU 2 2HB GLU 2 -14.904 0.265 -4.440 13 HB3 GLU 2 1HB GLU 2 -14.489 1.836 -3.793 14 HG2 GLU 2 1HG GLU 2 -12.270 1.773 -5.044 15 HG3 GLU 2 2HG GLU 2 -12.657 0.168 -5.656 16 HE2 GLU 2 HE2 GLU 2 -14.281 -0.065 -7.019 17 H VAL 3 H VAL 3 -13.573 1.831 -0.924 18 HA VAL 3 HA VAL 3 -10.972 3.251 -1.176 19 HB VAL 3 HB VAL 3 -13.114 3.450 1.029 20 HG11 VAL 3 3HG2 VAL 3 -10.935 4.324 1.852 21 HG12 VAL 3 1HG2 VAL 3 -10.775 5.364 0.413 22 HG13 VAL 3 2HG2 VAL 3 -12.078 5.655 1.604 23 HG21 VAL 3 1HG1 VAL 3 -13.856 5.573 -0.068 24 HG22 VAL 3 2HG1 VAL 3 -12.719 5.295 -1.418 25 HG23 VAL 3 3HG1 VAL 3 -14.091 4.191 -1.145 26 H SER 4 H SER 4 -12.363 1.295 1.440 27 HA SER 4 HA SER 4 -10.041 0.867 3.012 28 HB2 SER 4 1HB SER 4 -12.288 -1.183 2.611 29 HB3 SER 4 2HB SER 4 -11.062 -1.259 3.880 30 HG SER 4 HG SER 4 -11.727 0.811 4.562 31 H GLU 5 H GLU 5 -11.068 -1.507 0.522 32 HA GLU 5 HA GLU 5 -8.790 -3.148 0.521 33 HB2 GLU 5 1HB GLU 5 -9.372 -4.004 -1.688 34 HB3 GLU 5 2HB GLU 5 -10.699 -3.939 -0.553 35 HG2 GLU 5 2HG GLU 5 -11.584 -1.857 -1.705 36 HG3 GLU 5 1HG GLU 5 -10.267 -1.956 -2.886 37 HE2 GLU 5 HE2 GLU 5 -13.105 -3.291 -1.714 38 H ARG 6 H ARG 6 -9.116 -0.314 -1.626 39 HA ARG 6 HA ARG 6 -6.460 -0.688 -2.851 40 HB2 ARG 6 1HB ARG 6 -8.513 0.609 -3.864 41 HB3 ARG 6 2HB ARG 6 -8.140 1.930 -2.759 42 HG2 ARG 6 2HG ARG 6 -5.842 2.152 -3.851 43 HG3 ARG 6 1HG ARG 6 -6.275 0.862 -4.990 44 HD2 ARG 6 2HD ARG 6 -8.237 2.272 -5.822 45 HD3 ARG 6 1HD ARG 6 -7.780 3.543 -4.701 46 HH11 ARG 6 1HH2 ARG 6 -7.419 1.251 -7.419 47 HH12 ARG 6 2HH2 ARG 6 -6.463 1.464 -8.970 48 HH21 ARG 6 2HH1 ARG 6 -4.835 4.282 -7.846 49 HH22 ARG 6 1HH1 ARG 6 -5.099 3.064 -9.193 50 H VAL 7 H VAL 7 -7.414 1.644 -0.209 51 HA VAL 7 HA VAL 7 -4.901 2.778 0.234 52 HB VAL 7 HB VAL 7 -7.054 2.114 2.309 53 HG11 VAL 7 1HG1 VAL 7 -4.653 4.023 2.658 54 HG12 VAL 7 2HG1 VAL 7 -4.957 2.529 3.578 55 HG13 VAL 7 3HG1 VAL 7 -6.056 3.905 3.758 56 HG21 VAL 7 3HG2 VAL 7 -7.781 3.707 0.466 57 HG22 VAL 7 1HG2 VAL 7 -6.412 4.771 0.844 58 HG23 VAL 7 2HG2 VAL 7 -7.710 4.513 2.038 59 H HIS 8 H HIS 8 -6.005 -0.317 1.816 60 HA HIS 8 HA HIS 8 -3.766 -1.087 3.220 61 HB2 HIS 8 2HB HIS 8 -6.173 -2.219 2.766 62 HB3 HIS 8 1HB HIS 8 -5.324 -3.154 1.563 63 HD2 HIS 8 HD2 HIS 8 -2.793 -4.167 2.667 64 HE1 HIS 8 HE1 HIS 8 -4.665 -5.167 6.256 65 HE2 HIS 8 HE2 HIS 8 -2.559 -5.678 4.866 66 H VAL 9 H VAL 9 -4.361 -1.886 -0.249 67 HA VAL 9 HA VAL 9 -1.802 -3.301 -0.600 68 HB VAL 9 HB VAL 9 -2.322 -3.618 -2.858 69 HG11 VAL 9 1HG1 VAL 9 -4.984 -3.931 -1.388 70 HG12 VAL 9 2HG1 VAL 9 -4.458 -4.818 -2.834 71 HG13 VAL 9 3HG1 VAL 9 -3.608 -5.053 -1.289 72 HG21 VAL 9 3HG2 VAL 9 -4.280 -2.718 -4.121 73 HG22 VAL 9 1HG2 VAL 9 -4.632 -1.641 -2.751 74 HG23 VAL 9 2HG2 VAL 9 -3.136 -1.436 -3.688 75 H TYR 10 H TYR 10 -2.705 0.088 -1.050 76 HA TYR 10 HA TYR 10 -0.287 0.841 -2.601 77 HB2 TYR 10 1HB TYR 10 -2.571 2.152 -2.530 78 HB3 TYR 10 2HB TYR 10 -2.118 2.702 -0.926 79 HD1 TYR 10 HD2 TYR 10 -1.200 2.853 -4.562 80 HD2 TYR 10 HD1 TYR 10 -0.415 4.485 -0.657 81 HE1 TYR 10 HE2 TYR 10 0.060 4.702 -5.578 82 HE2 TYR 10 HE1 TYR 10 0.840 6.328 -1.687 83 HH TYR 10 HH TYR 10 1.234 6.554 -5.223 84 H HIS 11 H HIS 11 -1.087 0.926 0.913 85 HA HIS 11 HA HIS 11 1.429 2.238 1.731 86 HB2 HIS 11 1HB HIS 11 -0.804 0.763 3.248 87 HB3 HIS 11 2HB HIS 11 0.687 1.094 4.071 88 HD2 HIS 11 HD2 HIS 11 -1.922 3.236 1.977 89 HE1 HIS 11 HE1 HIS 11 -0.553 5.590 5.118 90 HE2 HIS 11 HE2 HIS 11 -2.216 5.589 3.156 91 H ILE 12 H ILE 12 0.569 -1.225 1.427 92 HA ILE 12 HA ILE 12 3.069 -2.246 2.618 93 HB ILE 12 HB ILE 12 1.110 -3.607 0.680 94 HG12 ILE 12 2HG1 ILE 12 1.511 -4.048 3.716 95 HG13 ILE 12 1HG1 ILE 12 0.260 -3.004 3.036 96 HG21 ILE 12 1HG2 ILE 12 3.343 -4.728 0.453 97 HG22 ILE 12 2HG2 ILE 12 3.438 -4.945 2.218 98 HG23 ILE 12 3HG2 ILE 12 2.200 -5.794 1.258 99 HD11 ILE 12 3HD1 ILE 12 -0.738 -5.154 3.606 100 HD12 ILE 12 1HD1 ILE 12 0.413 -6.051 2.604 101 HD13 ILE 12 2HD1 ILE 12 -0.780 -4.969 1.834 102 H LEU 13 H LEU 13 2.143 -1.618 -0.816 103 HA LEU 13 HA LEU 13 4.770 -2.231 -1.954 104 HB2 LEU 13 1HB LEU 13 2.458 -0.469 -3.000 105 HB3 LEU 13 2HB LEU 13 3.875 -0.775 -3.973 106 HG LEU 13 HG LEU 13 2.045 -3.024 -2.929 107 HD11 LEU 13 1HD1 LEU 13 2.050 -1.672 -5.704 108 HD12 LEU 13 2HD1 LEU 13 1.082 -3.091 -5.231 109 HD13 LEU 13 3HD1 LEU 13 0.780 -1.520 -4.465 110 HD21 LEU 13 3HD2 LEU 13 4.346 -3.854 -3.492 111 HD22 LEU 13 1HD2 LEU 13 4.259 -3.085 -5.095 112 HD23 LEU 13 2HD2 LEU 13 3.171 -4.434 -4.683 113 H LYS 14 H LYS 14 3.377 1.015 -1.013 114 HA LYS 14 HA LYS 14 5.540 2.646 -1.704 115 HB2 LYS 14 1HB LYS 14 3.295 3.360 -0.879 116 HB3 LYS 14 2HB LYS 14 3.768 2.991 0.775 117 HG2 LYS 14 1HG LYS 14 5.595 4.752 0.612 118 HG3 LYS 14 2HG LYS 14 5.138 5.068 -1.064 119 HD2 LYS 14 1HD LYS 14 2.821 5.741 -0.303 120 HD3 LYS 14 2HD LYS 14 3.262 5.452 1.372 121 HE2 LYS 14 2HE LYS 14 4.631 7.536 -0.474 122 HE3 LYS 14 1HE LYS 14 3.306 7.894 0.632 123 HZ1 LYS 14 2HZ LYS 14 4.686 7.243 2.485 124 HZ3 LYS 14 1HZ LYS 14 5.388 8.443 1.626 125 H HIS 15 H HIS 15 5.266 0.923 1.383 126 HA HIS 15 HA HIS 15 7.747 1.961 2.624 127 HB2 HIS 15 1HB HIS 15 5.826 1.127 3.973 128 HB3 HIS 15 2HB HIS 15 6.054 -0.500 3.349 129 HD2 HIS 15 HD2 HIS 15 8.199 -1.916 4.291 130 HE1 HIS 15 HE1 HIS 15 9.174 0.674 7.403 131 HE2 HIS 15 HE2 HIS 15 9.642 -1.695 6.516 132 H ILE 16 H ILE 16 7.067 -1.020 0.824 133 HA ILE 16 HA ILE 16 9.755 -2.201 1.170 134 HB ILE 16 HB ILE 16 7.682 -2.921 -0.971 135 HG12 ILE 16 2HG1 ILE 16 8.330 -4.465 1.636 136 HG13 ILE 16 1HG1 ILE 16 7.035 -3.275 1.588 137 HG21 ILE 16 1HG2 ILE 16 9.958 -3.706 -1.654 138 HG22 ILE 16 2HG2 ILE 16 10.198 -4.483 -0.073 139 HG23 ILE 16 3HG2 ILE 16 8.958 -5.086 -1.200 140 HD11 ILE 16 3HD1 ILE 16 7.093 -5.847 -0.107 141 HD12 ILE 16 1HD1 ILE 16 6.043 -5.474 1.276 142 HD13 ILE 16 2HD1 ILE 16 5.857 -4.567 -0.243 143 H LYS 17 H LYS 17 8.341 -0.402 -1.656 144 HA LYS 17 HA LYS 17 10.811 -0.362 -3.219 145 HB2 LYS 17 2HB LYS 17 8.519 1.705 -3.315 146 HB3 LYS 17 1HB LYS 17 9.784 1.538 -4.509 147 HG2 LYS 17 2HG LYS 17 7.484 -0.450 -4.005 148 HG3 LYS 17 1HG LYS 17 7.721 0.632 -5.355 149 HD2 LYS 17 1HD LYS 17 9.821 -0.647 -6.038 150 HD3 LYS 17 2HD LYS 17 9.566 -1.739 -4.685 151 HE2 LYS 17 2HE LYS 17 8.723 -2.882 -6.610 152 HE3 LYS 17 1HE LYS 17 7.311 -2.433 -5.657 153 HZ1 LYS 17 2HZ LYS 17 7.022 -2.003 -8.010 154 HZ3 LYS 17 1HZ LYS 17 8.325 -1.018 -8.068 155 H ASP 18 H ASP 18 9.662 2.125 -0.860 156 HA ASP 18 HA ASP 18 11.987 3.868 -1.369 157 HB2 ASP 18 1HB ASP 18 11.314 5.249 0.481 158 HB3 ASP 18 2HB ASP 18 9.977 4.886 -0.572 159 HD2 ASP 18 HD2 ASP 18 8.072 4.463 2.208 160 H GLY 19 H GLY 19 11.570 1.216 0.959 161 HA2 GLY 19 2HA GLY 19 14.146 1.818 2.409 162 HA3 GLY 19 1HA GLY 19 13.074 0.470 2.712 163 H LYS 20 H LYS 20 13.074 -1.285 1.050 164 HA LYS 20 HA LYS 20 15.244 -1.599 -0.834 165 HB2 LYS 20 2HB LYS 20 16.634 -1.889 1.387 166 HB3 LYS 20 1HB LYS 20 15.754 -3.393 1.653 167 HG2 LYS 20 1HG LYS 20 16.601 -4.263 -0.581 168 HG3 LYS 20 2HG LYS 20 17.469 -2.747 -0.833 169 HD2 LYS 20 1HD LYS 20 18.820 -3.171 1.270 170 HD3 LYS 20 2HD LYS 20 17.949 -4.689 1.521 171 HE2 LYS 20 1HE LYS 20 18.830 -5.564 -0.700 172 HE3 LYS 20 2HE LYS 20 19.701 -4.044 -0.953 173 HZ1 LYS 20 2HZ LYS 20 20.931 -4.486 1.099 174 HZ3 LYS 20 1HZ LYS 20 20.127 -5.890 1.333 175 HN1 NH2 21 2HN NH2 21 14.122 -4.534 1.019 176 HN2 NH2 21 1HN NH2 21 12.628 -4.683 -0.032 Start of MODEL 21 1 H1 ACE 1 3HA ACE 1 -17.730 -1.369 -1.438 2 H2 ACE 1 1HA ACE 1 -17.352 -2.975 -2.120 3 H3 ACE 1 2HA ACE 1 -16.145 -1.665 -2.220 4 H ASN 1 H ASN 1 -15.410 -2.135 1.469 5 HA ASN 1 HA ASN 1 -16.497 0.157 -0.137 6 HB2 ASN 1 1HB ASN 1 -16.457 0.190 2.366 7 HB3 ASN 1 2HB ASN 1 -14.711 0.122 2.368 8 HD21 ASN 1 1HD2 ASN 1 -17.484 2.146 1.456 9 HD22 ASN 1 2HD2 ASN 1 -16.554 3.726 1.534 10 H GLU 2 H GLU 2 -15.470 0.794 -1.896 11 HA GLU 2 HA GLU 2 -13.001 0.120 -2.901 12 HB2 GLU 2 1HB GLU 2 -15.005 1.377 -4.049 13 HB3 GLU 2 2HB GLU 2 -14.301 2.866 -3.452 14 HG2 GLU 2 1HG GLU 2 -12.182 2.389 -4.798 15 HG3 GLU 2 2HG GLU 2 -12.882 0.870 -5.348 16 HE2 GLU 2 HE2 GLU 2 -13.082 4.236 -5.387 17 H VAL 3 H VAL 3 -13.399 2.928 -0.764 18 HA VAL 3 HA VAL 3 -10.658 3.977 -1.144 19 HB VAL 3 HB VAL 3 -12.659 4.555 1.129 20 HG11 VAL 3 1HG1 VAL 3 -10.170 6.155 0.259 21 HG12 VAL 3 2HG1 VAL 3 -11.360 6.661 1.495 22 HG13 VAL 3 3HG1 VAL 3 -10.351 5.231 1.773 23 HG21 VAL 3 3HG2 VAL 3 -12.214 6.172 -1.465 24 HG22 VAL 3 1HG2 VAL 3 -13.677 5.251 -1.037 25 HG23 VAL 3 2HG2 VAL 3 -13.230 6.673 -0.084 26 H SER 4 H SER 4 -12.187 2.312 1.593 27 HA SER 4 HA SER 4 -9.932 1.675 3.172 28 HB2 SER 4 1HB SER 4 -12.341 -0.193 2.778 29 HB3 SER 4 2HB SER 4 -11.175 -0.286 4.099 30 HG SER 4 HG SER 4 -11.734 1.855 4.655 31 H GLU 5 H GLU 5 -11.182 -0.659 0.746 32 HA GLU 5 HA GLU 5 -9.066 -2.506 0.799 33 HB2 GLU 5 1HB GLU 5 -9.728 -3.416 -1.342 34 HB3 GLU 5 2HB GLU 5 -11.080 -3.105 -0.288 35 HG2 GLU 5 1HG GLU 5 -11.458 -0.921 -1.686 36 HG3 GLU 5 2HG GLU 5 -10.240 -1.529 -2.809 37 HE2 GLU 5 HE2 GLU 5 -13.228 -2.138 -1.308 38 H ARG 6 H ARG 6 -9.093 0.320 -1.373 39 HA ARG 6 HA ARG 6 -6.481 -0.346 -2.584 40 HB2 ARG 6 2HB ARG 6 -8.372 1.153 -3.653 41 HB3 ARG 6 1HB ARG 6 -7.839 2.444 -2.580 42 HG2 ARG 6 2HG ARG 6 -5.464 2.157 -3.638 43 HG3 ARG 6 1HG ARG 6 -6.198 1.057 -4.816 44 HD2 ARG 6 1HD ARG 6 -7.720 2.913 -5.605 45 HD3 ARG 6 2HD ARG 6 -7.042 4.019 -4.420 46 HH11 ARG 6 1HH2 ARG 6 -5.061 4.605 -3.831 47 HH12 ARG 6 2HH2 ARG 6 -3.521 5.336 -4.508 48 HH21 ARG 6 1HH1 ARG 6 -4.005 4.013 -7.649 49 HH22 ARG 6 2HH1 ARG 6 -2.966 5.022 -6.523 50 H VAL 7 H VAL 7 -7.268 2.104 0.001 51 HA VAL 7 HA VAL 7 -4.686 3.056 0.483 52 HB VAL 7 HB VAL 7 -6.966 2.574 2.467 53 HG11 VAL 7 1HG1 VAL 7 -5.885 4.217 4.019 54 HG12 VAL 7 2HG1 VAL 7 -4.923 2.739 3.869 55 HG13 VAL 7 3HG1 VAL 7 -4.411 4.214 3.011 56 HG21 VAL 7 3HG2 VAL 7 -5.958 5.195 1.151 57 HG22 VAL 7 1HG2 VAL 7 -7.384 5.008 2.204 58 HG23 VAL 7 2HG2 VAL 7 -7.367 4.279 0.592 59 H HIS 8 H HIS 8 -6.015 0.081 2.121 60 HA HIS 8 HA HIS 8 -3.809 -0.819 3.500 61 HB2 HIS 8 1HB HIS 8 -6.310 -1.769 3.142 62 HB3 HIS 8 2HB HIS 8 -5.573 -2.808 1.952 63 HD2 HIS 8 HD2 HIS 8 -3.045 -3.929 3.080 64 HE1 HIS 8 HE1 HIS 8 -4.991 -4.753 6.675 65 HE2 HIS 8 HE2 HIS 8 -2.905 -5.399 5.311 66 H VAL 9 H VAL 9 -4.544 -1.684 0.071 67 HA VAL 9 HA VAL 9 -2.121 -3.325 -0.261 68 HB VAL 9 HB VAL 9 -2.714 -3.731 -2.471 69 HG11 VAL 9 3HG2 VAL 9 -5.395 -3.652 -1.001 70 HG12 VAL 9 1HG2 VAL 9 -4.143 -4.902 -0.800 71 HG13 VAL 9 2HG2 VAL 9 -4.956 -4.698 -2.369 72 HG21 VAL 9 1HG1 VAL 9 -4.765 -1.482 -2.491 73 HG22 VAL 9 2HG1 VAL 9 -3.281 -1.554 -3.463 74 HG23 VAL 9 3HG1 VAL 9 -4.595 -2.699 -3.778 75 H TYR 10 H TYR 10 -2.742 0.103 -0.850 76 HA TYR 10 HA TYR 10 -0.311 0.569 -2.494 77 HB2 TYR 10 2HB TYR 10 -2.462 2.085 -2.470 78 HB3 TYR 10 1HB TYR 10 -1.946 2.668 -0.899 79 HD1 TYR 10 HD1 TYR 10 0.059 4.178 -0.709 80 HD2 TYR 10 HD2 TYR 10 -1.183 2.682 -4.550 81 HE1 TYR 10 HE1 TYR 10 1.519 5.808 -1.822 82 HE2 TYR 10 HE2 TYR 10 0.274 4.327 -5.650 83 HH TYR 10 HH TYR 10 1.746 5.972 -5.375 84 H HIS 11 H HIS 11 -1.044 1.010 1.027 85 HA HIS 11 HA HIS 11 1.603 2.066 1.720 86 HB2 HIS 11 1HB HIS 11 -0.731 0.914 3.349 87 HB3 HIS 11 2HB HIS 11 0.809 1.081 4.133 88 HD2 HIS 11 HD2 HIS 11 -1.604 3.430 2.052 89 HE1 HIS 11 HE1 HIS 11 0.269 5.766 4.939 90 HE2 HIS 11 HE2 HIS 11 -1.511 5.871 3.084 91 H ILE 12 H ILE 12 0.486 -1.326 1.606 92 HA ILE 12 HA ILE 12 2.929 -2.458 2.822 93 HB ILE 12 HB ILE 12 0.853 -3.779 0.981 94 HG12 ILE 12 2HG1 ILE 12 1.253 -4.082 4.034 95 HG13 ILE 12 1HG1 ILE 12 0.074 -2.988 3.307 96 HG21 ILE 12 1HG2 ILE 12 3.006 -5.062 0.807 97 HG22 ILE 12 2HG2 ILE 12 3.093 -5.192 2.582 98 HG23 ILE 12 3HG2 ILE 12 1.793 -6.001 1.669 99 HD11 ILE 12 3HD1 ILE 12 -1.120 -4.932 2.222 100 HD12 ILE 12 1HD1 ILE 12 -1.068 -5.030 4.001 101 HD13 ILE 12 2HD1 ILE 12 0.002 -6.057 3.035 102 H LEU 13 H LEU 13 1.989 -1.937 -0.622 103 HA LEU 13 HA LEU 13 4.556 -2.787 -1.759 104 HB2 LEU 13 1HB LEU 13 2.334 -0.958 -2.887 105 HB3 LEU 13 2HB LEU 13 3.697 -1.444 -3.863 106 HG LEU 13 HG LEU 13 1.737 -3.462 -2.607 107 HD11 LEU 13 1HD1 LEU 13 0.546 -1.981 -4.224 108 HD12 LEU 13 2HD1 LEU 13 0.700 -3.627 -4.867 109 HD13 LEU 13 3HD1 LEU 13 1.760 -2.332 -5.480 110 HD21 LEU 13 3HD2 LEU 13 2.707 -5.082 -4.268 111 HD22 LEU 13 1HD2 LEU 13 3.877 -3.852 -4.811 112 HD23 LEU 13 2HD2 LEU 13 3.956 -4.500 -3.154 113 H LYS 14 H LYS 14 3.339 0.598 -1.058 114 HA LYS 14 HA LYS 14 5.561 2.044 -1.916 115 HB2 LYS 14 1HB LYS 14 3.305 2.898 -1.130 116 HB3 LYS 14 2HB LYS 14 3.839 2.712 0.526 117 HG2 LYS 14 2HG LYS 14 4.055 5.005 -0.000 118 HG3 LYS 14 1HG LYS 14 5.708 4.409 0.044 119 HD2 LYS 14 2HD LYS 14 5.702 4.284 -2.507 120 HD3 LYS 14 1HD LYS 14 4.034 4.863 -2.523 121 HE2 LYS 14 2HE LYS 14 4.760 7.030 -1.425 122 HE3 LYS 14 1HE LYS 14 6.433 6.452 -1.375 123 HZ1 LYS 14 2HZ LYS 14 6.378 6.288 -3.802 124 HZ3 LYS 14 1HZ LYS 14 4.834 6.822 -3.849 125 H HIS 15 H HIS 15 5.256 0.559 1.283 126 HA HIS 15 HA HIS 15 7.737 1.680 2.467 127 HB2 HIS 15 2HB HIS 15 5.800 0.940 3.860 128 HB3 HIS 15 1HB HIS 15 6.033 -0.723 3.352 129 HD2 HIS 15 HD2 HIS 15 8.205 -2.056 4.379 130 HE1 HIS 15 HE1 HIS 15 9.126 0.731 7.334 131 HE2 HIS 15 HE2 HIS 15 9.633 -1.680 6.592 132 H ILE 16 H ILE 16 7.032 -1.379 0.822 133 HA ILE 16 HA ILE 16 9.713 -2.567 1.239 134 HB ILE 16 HB ILE 16 7.615 -3.411 -0.832 135 HG12 ILE 16 2HG1 ILE 16 8.240 -4.761 1.885 136 HG13 ILE 16 1HG1 ILE 16 6.957 -3.566 1.744 137 HG21 ILE 16 1HG2 ILE 16 9.884 -4.274 -1.446 138 HG22 ILE 16 2HG2 ILE 16 10.102 -4.942 0.188 139 HG23 ILE 16 3HG2 ILE 16 8.857 -5.601 -0.902 140 HD11 ILE 16 3HD1 ILE 16 6.986 -6.259 0.250 141 HD12 ILE 16 1HD1 ILE 16 5.940 -5.769 1.599 142 HD13 ILE 16 2HD1 ILE 16 5.765 -4.979 0.015 143 H LYS 17 H LYS 17 8.271 -0.942 -1.687 144 HA LYS 17 HA LYS 17 10.746 -1.078 -3.232 145 HB2 LYS 17 1HB LYS 17 9.735 0.276 -4.900 146 HB3 LYS 17 2HB LYS 17 8.571 -0.881 -4.312 147 HG2 LYS 17 2HG LYS 17 7.498 1.037 -2.910 148 HG3 LYS 17 1HG LYS 17 8.662 2.123 -3.638 149 HD2 LYS 17 1HD LYS 17 6.814 2.513 -4.938 150 HD3 LYS 17 2HD LYS 17 7.727 1.445 -5.975 151 HE2 LYS 17 1HE LYS 17 5.331 0.601 -4.184 152 HE3 LYS 17 2HE LYS 17 5.202 1.055 -5.875 153 HZ1 LYS 17 2HZ LYS 17 6.574 -0.812 -6.484 154 HZ3 LYS 17 1HZ LYS 17 5.251 -1.299 -5.657 155 H ASP 18 H ASP 18 9.530 1.615 -1.209 156 HA ASP 18 HA ASP 18 11.797 3.415 -1.906 157 HB2 ASP 18 2HB ASP 18 9.680 3.654 0.317 158 HB3 ASP 18 1HB ASP 18 10.926 4.848 0.031 159 HD2 ASP 18 HD2 ASP 18 9.510 6.297 -2.733 160 H GLY 19 H GLY 19 11.081 1.466 1.048 161 HA2 GLY 19 1HA GLY 19 13.541 2.198 2.492 162 HA3 GLY 19 2HA GLY 19 12.495 0.846 2.873 163 H LYS 20 H LYS 20 12.679 -1.040 1.202 164 HA LYS 20 HA LYS 20 15.566 -1.859 1.090 165 HB2 LYS 20 2HB LYS 20 12.949 -3.383 0.501 166 HB3 LYS 20 1HB LYS 20 14.511 -4.050 0.043 167 HG2 LYS 20 2HG LYS 20 14.025 -5.060 2.085 168 HG3 LYS 20 1HG LYS 20 15.305 -3.913 2.440 169 HD2 LYS 20 1HD LYS 20 13.593 -2.327 3.457 170 HD3 LYS 20 2HD LYS 20 12.303 -3.419 2.979 171 HE2 LYS 20 1HE LYS 20 12.669 -3.785 5.323 172 HE3 LYS 20 2HE LYS 20 13.274 -5.223 4.505 173 HZ1 LYS 20 2HZ LYS 20 15.520 -4.347 4.740 174 HZ3 LYS 20 1HZ LYS 20 14.789 -4.490 6.195 175 HN1 NH2 21 2HN NH2 21 14.283 -1.507 -2.854 176 HN2 NH2 21 1HN NH2 21 13.063 -2.020 -1.583 Start of MODEL 22 1 H1 ACE 1 3HA ACE 1 -15.336 -1.255 4.360 2 H2 ACE 1 1HA ACE 1 -14.716 0.312 3.786 3 H3 ACE 1 2HA ACE 1 -16.460 0.107 4.124 4 H ASN 1 H ASN 1 -15.971 1.097 1.777 5 HA ASN 1 HA ASN 1 -16.015 -1.135 -0.334 6 HB2 ASN 1 1HB ASN 1 -18.043 1.184 -0.131 7 HB3 ASN 1 2HB ASN 1 -17.861 0.155 -1.532 8 HD21 ASN 1 1HD2 ASN 1 -18.276 -2.192 -1.225 9 HD22 ASN 1 2HD2 ASN 1 -19.550 -2.675 0.007 10 H GLU 2 H GLU 2 -14.849 -0.594 -2.053 11 HA GLU 2 HA GLU 2 -12.975 0.148 -3.151 12 HB2 GLU 2 1HB GLU 2 -15.150 1.330 -4.000 13 HB3 GLU 2 2HB GLU 2 -14.606 2.762 -3.156 14 HG2 GLU 2 2HG GLU 2 -12.495 2.814 -4.593 15 HG3 GLU 2 1HG GLU 2 -13.025 1.348 -5.412 16 HE2 GLU 2 HE2 GLU 2 -13.632 4.611 -4.815 17 H VAL 3 H VAL 3 -13.496 2.345 -0.480 18 HA VAL 3 HA VAL 3 -10.818 3.632 -0.693 19 HB VAL 3 HB VAL 3 -12.841 3.683 1.629 20 HG11 VAL 3 1HG1 VAL 3 -10.564 4.300 2.429 21 HG12 VAL 3 2HG1 VAL 3 -10.409 5.513 1.131 22 HG13 VAL 3 3HG1 VAL 3 -11.628 5.718 2.424 23 HG21 VAL 3 3HG2 VAL 3 -12.425 5.795 -0.588 24 HG22 VAL 3 1HG2 VAL 3 -13.480 5.973 0.843 25 HG23 VAL 3 2HG2 VAL 3 -13.858 4.757 -0.383 26 H SER 4 H SER 4 -12.230 1.456 1.736 27 HA SER 4 HA SER 4 -9.906 0.646 3.115 28 HB2 SER 4 2HB SER 4 -11.052 -1.402 3.838 29 HB3 SER 4 1HB SER 4 -12.115 -0.002 3.885 30 HG SER 4 HG SER 4 -11.998 -1.953 1.821 31 H GLU 5 H GLU 5 -11.143 -1.287 0.357 32 HA GLU 5 HA GLU 5 -8.969 -3.030 0.048 33 HB2 GLU 5 1HB GLU 5 -9.667 -3.522 -2.244 34 HB3 GLU 5 2HB GLU 5 -10.947 -3.563 -1.055 35 HG2 GLU 5 2HG GLU 5 -11.769 -1.309 -1.852 36 HG3 GLU 5 1HG GLU 5 -10.497 -1.270 -3.084 37 HE2 GLU 5 HE2 GLU 5 -10.489 -2.814 -4.603 38 H ARG 6 H ARG 6 -9.187 0.085 -1.686 39 HA ARG 6 HA ARG 6 -6.586 -0.264 -3.034 40 HB2 ARG 6 1HB ARG 6 -8.583 1.266 -3.801 41 HB3 ARG 6 2HB ARG 6 -8.109 2.404 -2.543 42 HG2 ARG 6 2HG ARG 6 -5.827 2.642 -3.665 43 HG3 ARG 6 1HG ARG 6 -6.363 1.544 -4.954 44 HD2 ARG 6 1HD ARG 6 -8.240 3.149 -5.538 45 HD3 ARG 6 2HD ARG 6 -7.700 4.249 -4.257 46 HH11 ARG 6 2HH1 ARG 6 -8.536 5.420 -6.135 47 HH12 ARG 6 1HH1 ARG 6 -7.870 6.569 -7.400 48 HH21 ARG 6 1HH2 ARG 6 -4.762 5.084 -7.436 49 HH22 ARG 6 2HH2 ARG 6 -5.876 6.389 -8.086 50 H VAL 7 H VAL 7 -7.341 1.744 -0.077 51 HA VAL 7 HA VAL 7 -4.755 2.664 0.439 52 HB VAL 7 HB VAL 7 -6.883 1.843 2.485 53 HG11 VAL 7 3HG2 VAL 7 -4.395 3.607 2.971 54 HG12 VAL 7 1HG2 VAL 7 -4.703 2.011 3.697 55 HG13 VAL 7 2HG2 VAL 7 -5.752 3.377 4.110 56 HG21 VAL 7 1HG1 VAL 7 -6.164 4.635 1.342 57 HG22 VAL 7 2HG1 VAL 7 -7.431 4.283 2.545 58 HG23 VAL 7 3HG1 VAL 7 -7.595 3.690 0.887 59 H HIS 8 H HIS 8 -6.012 -0.553 1.617 60 HA HIS 8 HA HIS 8 -3.791 -1.628 2.839 61 HB2 HIS 8 2HB HIS 8 -6.251 -2.580 2.317 62 HB3 HIS 8 1HB HIS 8 -5.480 -3.384 0.974 63 HD2 HIS 8 HD2 HIS 8 -2.873 -4.529 1.945 64 HE1 HIS 8 HE1 HIS 8 -4.805 -6.068 5.304 65 HE2 HIS 8 HE2 HIS 8 -2.663 -6.342 3.901 66 H VAL 9 H VAL 9 -4.513 -1.934 -0.687 67 HA VAL 9 HA VAL 9 -2.050 -3.415 -1.297 68 HB VAL 9 HB VAL 9 -2.631 -3.396 -3.564 69 HG11 VAL 9 3HG2 VAL 9 -3.964 -4.951 -2.155 70 HG12 VAL 9 1HG2 VAL 9 -5.274 -3.752 -2.070 71 HG13 VAL 9 2HG2 VAL 9 -4.831 -4.471 -3.632 72 HG21 VAL 9 1HG1 VAL 9 -4.820 -1.327 -3.144 73 HG22 VAL 9 2HG1 VAL 9 -3.333 -1.087 -4.087 74 HG23 VAL 9 3HG1 VAL 9 -4.557 -2.238 -4.647 75 H TYR 10 H TYR 10 -2.755 0.060 -1.299 76 HA TYR 10 HA TYR 10 -0.314 0.850 -2.794 77 HB2 TYR 10 1HB TYR 10 -2.517 2.270 -2.505 78 HB3 TYR 10 2HB TYR 10 -1.996 2.596 -0.861 79 HD1 TYR 10 HD2 TYR 10 -1.128 3.103 -4.481 80 HD2 TYR 10 HD1 TYR 10 -0.214 4.261 -0.436 81 HE1 TYR 10 HE2 TYR 10 0.205 4.992 -5.313 82 HE2 TYR 10 HE1 TYR 10 1.109 6.149 -1.285 83 HH TYR 10 HH TYR 10 1.850 7.229 -3.075 84 H HIS 11 H HIS 11 -1.043 0.487 0.708 85 HA HIS 11 HA HIS 11 1.546 1.580 1.647 86 HB2 HIS 11 2HB HIS 11 -0.729 0.015 3.001 87 HB3 HIS 11 1HB HIS 11 0.785 0.199 3.831 88 HD2 HIS 11 HD2 HIS 11 -1.611 2.783 1.944 89 HE1 HIS 11 HE1 HIS 11 -0.479 4.458 5.574 90 HE2 HIS 11 HE2 HIS 11 -1.923 4.901 3.493 91 H ILE 12 H ILE 12 0.530 -1.727 0.770 92 HA ILE 12 HA ILE 12 2.899 -3.096 1.865 93 HB ILE 12 HB ILE 12 0.971 -3.959 -0.366 94 HG12 ILE 12 2HG1 ILE 12 1.202 -5.004 2.534 95 HG13 ILE 12 1HG1 ILE 12 0.064 -3.747 2.049 96 HG21 ILE 12 1HG2 ILE 12 1.907 -6.276 -0.172 97 HG22 ILE 12 2HG2 ILE 12 3.134 -5.705 0.989 98 HG23 ILE 12 3HG2 ILE 12 3.155 -5.157 -0.706 99 HD11 ILE 12 3HD1 ILE 12 -1.095 -5.908 2.139 100 HD12 ILE 12 1HD1 ILE 12 0.015 -6.636 0.970 101 HD13 ILE 12 2HD1 ILE 12 -1.082 -5.325 0.455 102 H LEU 13 H LEU 13 2.218 -1.851 -1.468 103 HA LEU 13 HA LEU 13 4.936 -2.414 -2.469 104 HB2 LEU 13 1HB LEU 13 2.634 -0.689 -3.582 105 HB3 LEU 13 2HB LEU 13 4.213 -0.648 -4.321 106 HG LEU 13 HG LEU 13 4.157 -3.150 -4.680 107 HD11 LEU 13 1HD1 LEU 13 1.911 -4.306 -4.737 108 HD12 LEU 13 2HD1 LEU 13 2.393 -3.907 -3.086 109 HD13 LEU 13 3HD1 LEU 13 1.167 -2.913 -3.914 110 HD21 LEU 13 3HD2 LEU 13 1.955 -1.487 -6.069 111 HD22 LEU 13 1HD2 LEU 13 3.683 -1.507 -6.500 112 HD23 LEU 13 2HD2 LEU 13 2.707 -2.972 -6.706 113 H LYS 14 H LYS 14 3.468 0.703 -1.219 114 HA LYS 14 HA LYS 14 5.679 2.381 -1.547 115 HB2 LYS 14 1HB LYS 14 3.381 3.007 -0.772 116 HB3 LYS 14 2HB LYS 14 3.764 2.433 0.846 117 HG2 LYS 14 2HG LYS 14 5.624 4.182 0.973 118 HG3 LYS 14 1HG LYS 14 5.215 4.715 -0.658 119 HD2 LYS 14 1HD LYS 14 2.871 5.283 0.138 120 HD3 LYS 14 2HD LYS 14 3.296 4.801 1.772 121 HE2 LYS 14 2HE LYS 14 4.670 7.089 0.190 122 HE3 LYS 14 1HE LYS 14 3.348 7.311 1.332 123 HZ1 LYS 14 2HZ LYS 14 4.755 6.385 3.079 124 HZ3 LYS 14 1HZ LYS 14 5.993 6.172 2.034 125 H HIS 15 H HIS 15 5.208 0.203 1.207 126 HA HIS 15 HA HIS 15 7.565 1.053 2.794 127 HB2 HIS 15 1HB HIS 15 5.571 -0.032 3.830 128 HB3 HIS 15 2HB HIS 15 5.892 -1.523 2.959 129 HD2 HIS 15 HD2 HIS 15 8.041 -3.025 3.788 130 HE1 HIS 15 HE1 HIS 15 8.644 -1.034 7.396 131 HE2 HIS 15 HE2 HIS 15 9.292 -3.179 6.131 132 H ILE 16 H ILE 16 7.094 -1.534 0.422 133 HA ILE 16 HA ILE 16 9.777 -2.743 0.749 134 HB ILE 16 HB ILE 16 7.862 -3.087 -1.623 135 HG12 ILE 16 2HG1 ILE 16 8.346 -5.059 0.714 136 HG13 ILE 16 1HG1 ILE 16 7.041 -3.882 0.785 137 HG21 ILE 16 1HG2 ILE 16 9.185 -5.171 -2.127 138 HG22 ILE 16 2HG2 ILE 16 10.193 -3.728 -2.257 139 HG23 ILE 16 3HG2 ILE 16 10.329 -4.769 -0.821 140 HD11 ILE 16 3HD1 ILE 16 6.002 -4.826 -1.317 141 HD12 ILE 16 1HD1 ILE 16 7.244 -6.107 -1.333 142 HD13 ILE 16 2HD1 ILE 16 6.103 -5.992 0.022 143 H LYS 17 H LYS 17 8.498 -0.480 -1.807 144 HA LYS 17 HA LYS 17 11.101 -0.186 -3.114 145 HB2 LYS 17 2HB LYS 17 10.159 1.478 -4.521 146 HB3 LYS 17 1HB LYS 17 9.019 0.174 -4.325 147 HG2 LYS 17 2HG LYS 17 7.727 1.680 -2.628 148 HG3 LYS 17 1HG LYS 17 8.876 2.948 -2.994 149 HD2 LYS 17 1HD LYS 17 7.118 3.541 -4.341 150 HD3 LYS 17 2HD LYS 17 8.165 2.761 -5.500 151 HE2 LYS 17 2HE LYS 17 5.696 1.451 -4.142 152 HE3 LYS 17 1HE LYS 17 5.663 2.262 -5.699 153 HZ1 LYS 17 2HZ LYS 17 7.180 0.633 -6.584 154 HZ3 LYS 17 1HZ LYS 17 5.830 -0.078 -5.995 155 H ASP 18 H ASP 18 9.561 1.930 -0.666 156 HA ASP 18 HA ASP 18 11.768 3.920 -0.709 157 HB2 ASP 18 1HB ASP 18 9.492 3.541 1.331 158 HB3 ASP 18 2HB ASP 18 10.678 4.825 1.418 159 HD2 ASP 18 HD2 ASP 18 9.457 6.722 -1.203 160 H GLY 19 H GLY 19 10.954 1.283 1.616 161 HA2 GLY 19 2HA GLY 19 13.244 1.749 3.411 162 HA3 GLY 19 1HA GLY 19 12.260 0.302 3.362 163 H LYS 20 H LYS 20 12.691 -1.122 1.326 164 HA LYS 20 HA LYS 20 15.629 -1.738 1.276 165 HB2 LYS 20 2HB LYS 20 13.215 -3.194 0.021 166 HB3 LYS 20 1HB LYS 20 14.862 -3.762 -0.215 167 HG2 LYS 20 2HG LYS 20 13.462 -3.506 2.526 168 HG3 LYS 20 1HG LYS 20 13.569 -4.971 1.564 169 HD2 LYS 20 1HD LYS 20 16.090 -4.909 1.707 170 HD3 LYS 20 2HD LYS 20 16.020 -3.476 2.719 171 HE2 LYS 20 2HE LYS 20 14.765 -6.210 3.465 172 HE3 LYS 20 1HE LYS 20 16.364 -5.668 3.968 173 HZ1 LYS 20 2HZ LYS 20 14.710 -5.280 5.660 174 HZ3 LYS 20 1HZ LYS 20 13.810 -4.339 4.672 175 HN1 NH2 21 2HN NH2 21 14.594 -0.566 -2.579 176 HN2 NH2 21 1HN NH2 21 13.317 -1.384 -1.546
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