NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
26956 | 2oon | cing | 1-original | 3 | MR format | nomenclature mapping |
============ Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TYR 1 1H TYR 1 -11.660 0.714 0.042 2 H2 TYR 1 2H TYR 1 -11.300 -0.764 0.693 3 H3 TYR 1 3H TYR 1 -10.088 0.215 0.181 4 HA TYR 1 HA TYR 1 -12.090 -1.082 -1.519 5 HB2 TYR 1 2HB TYR 1 -9.980 1.008 -2.099 6 HB3 TYR 1 3HB TYR 1 -10.453 -0.143 -3.339 7 HD1 TYR 1 1HD TYR 1 -13.132 -0.509 -3.561 8 HD2 TYR 1 2HD TYR 1 -11.166 3.082 -2.150 9 HE1 TYR 1 1HE TYR 1 -15.106 0.818 -4.197 10 HE2 TYR 1 2HE TYR 1 -13.175 4.408 -2.810 11 HH TYR 1 HH TYR 1 -15.865 2.988 -4.584 12 HA PRO 2 HA PRO 2 -9.074 -4.361 -1.610 13 HB2 PRO 2 2HB PRO 2 -9.722 -5.587 -3.999 14 HB3 PRO 2 3HB PRO 2 -10.684 -5.738 -2.503 15 HG2 PRO 2 2HG PRO 2 -11.251 -4.099 -4.944 16 HG3 PRO 2 3HG PRO 2 -12.391 -4.866 -3.798 17 HD2 PRO 2 2HD PRO 2 -11.568 -2.153 -3.858 18 HD3 PRO 2 3HD PRO 2 -12.485 -2.949 -2.543 19 H ALA 3 H ALA 3 -7.339 -5.207 -3.017 20 HA ALA 3 HA ALA 3 -5.360 -4.962 -4.046 21 HB1 ALA 3 2HB ALA 3 -7.058 -4.990 -5.979 22 HB2 ALA 3 3HB ALA 3 -6.718 -3.261 -6.141 23 HB3 ALA 3 1HB ALA 3 -5.404 -4.439 -6.328 24 H LYS 4 H LYS 4 -4.147 -3.853 -2.565 25 HA LYS 4 HA LYS 4 -3.121 -2.199 -1.394 26 HB2 LYS 4 2HB LYS 4 -1.827 -1.962 -3.328 27 HB3 LYS 4 3HB LYS 4 -3.069 -1.068 -4.170 28 HG2 LYS 4 2HG LYS 4 -1.206 0.358 -3.504 29 HG3 LYS 4 3HG LYS 4 -2.693 0.909 -2.751 30 HD2 LYS 4 2HD LYS 4 -2.035 -0.025 -0.590 31 HD3 LYS 4 3HD LYS 4 -0.684 -0.891 -1.340 32 HE2 LYS 4 2HE LYS 4 0.496 0.903 -0.567 33 HE3 LYS 4 3HE LYS 4 0.034 1.530 -2.148 34 HZ1 LYS 4 2HZ LYS 4 -1.340 2.098 0.408 35 HZ2 LYS 4 3HZ LYS 4 -0.405 3.149 -0.454 36 HZ3 LYS 4 1HZ LYS 4 -1.859 2.637 -1.045 37 HA PRO 5 HA PRO 5 -6.979 0.113 -0.575 38 HB2 PRO 5 2HB PRO 5 -6.789 -0.005 2.209 39 HB3 PRO 5 3HB PRO 5 -7.636 -1.182 1.184 40 HG2 PRO 5 2HG PRO 5 -5.025 -1.480 2.557 41 HG3 PRO 5 3HG PRO 5 -6.178 -2.732 2.014 42 HD2 PRO 5 2HD PRO 5 -3.769 -1.913 0.731 43 HD3 PRO 5 3HD PRO 5 -5.012 -3.012 0.062 44 H GLU 6 H GLU 6 -7.273 2.217 0.455 45 HA GLU 6 HA GLU 6 -4.911 3.673 1.391 46 HB2 GLU 6 2HB GLU 6 -6.439 4.949 -0.864 47 HB3 GLU 6 3HB GLU 6 -4.845 5.326 -0.233 48 HG2 GLU 6 2HG GLU 6 -3.939 3.262 -1.316 49 HG3 GLU 6 3HG GLU 6 -5.551 2.914 -1.947 50 H ALA 7 H ALA 7 -5.710 4.490 3.241 51 HA ALA 7 HA ALA 7 -8.082 6.191 3.231 52 HB1 ALA 7 2HB ALA 7 -9.137 4.014 3.598 53 HB2 ALA 7 3HB ALA 7 -8.058 3.698 4.977 54 HB3 ALA 7 1HB ALA 7 -9.239 5.026 5.050 55 HA PRO 8 HA PRO 8 -4.687 7.531 6.052 56 HB2 PRO 8 2HB PRO 8 -4.777 10.229 5.423 57 HB3 PRO 8 3HB PRO 8 -3.768 9.007 4.607 58 HG2 PRO 8 2HG PRO 8 -6.296 10.296 3.660 59 HG3 PRO 8 3HG PRO 8 -4.944 9.621 2.704 60 HD2 PRO 8 2HD PRO 8 -7.447 8.389 3.259 61 HD3 PRO 8 3HD PRO 8 -6.015 7.594 2.541 62 H GLY 9 H GLY 9 -4.987 8.154 8.049 63 HA2 GLY 9 2HA GLY 9 -7.531 9.483 8.924 64 HA3 GLY 9 3HA GLY 9 -6.771 8.158 9.818 65 H GLU 10 H GLU 10 -6.311 9.277 11.685 66 HA GLU 10 HA GLU 10 -4.644 11.733 11.499 67 HB2 GLU 10 2HB GLU 10 -7.005 11.527 12.746 68 HB3 GLU 10 3HB GLU 10 -6.001 10.889 14.037 69 HG2 GLU 10 2HG GLU 10 -5.827 13.105 14.583 70 HG3 GLU 10 3HG GLU 10 -4.506 13.080 13.419 71 H ASP 11 H ASP 11 -3.683 8.878 11.318 72 HA ASP 11 HA ASP 11 -1.458 9.087 13.224 73 HB2 ASP 11 2HB ASP 11 -3.515 7.867 14.304 74 HB3 ASP 11 3HB ASP 11 -3.092 6.522 13.263 75 H ALA 12 H ALA 12 -1.012 9.488 10.692 76 HA ALA 12 HA ALA 12 0.223 6.982 9.686 77 HB1 ALA 12 2HB ALA 12 -0.742 7.029 7.628 78 HB2 ALA 12 3HB ALA 12 -2.086 7.690 8.568 79 HB3 ALA 12 1HB ALA 12 -1.033 8.781 7.641 80 H SER 13 H SER 13 2.278 7.356 9.791 81 HA SER 13 HA SER 13 3.437 10.010 9.070 82 HB2 SER 13 2HB SER 13 4.049 8.103 11.153 83 HB3 SER 13 3HB SER 13 5.431 8.186 10.056 84 HG SER 13 HG SER 13 4.296 10.203 11.615 85 H ALA 14 H ALA 14 5.761 9.657 8.130 86 HA ALA 14 HA ALA 14 5.587 8.502 5.509 87 HB1 ALA 14 2HB ALA 14 6.993 10.431 5.990 88 HB2 ALA 14 3HB ALA 14 7.960 9.492 7.152 89 HB3 ALA 14 1HB ALA 14 8.011 9.099 5.423 90 H GLU 15 H GLU 15 6.062 6.945 8.465 91 HA GLU 15 HA GLU 15 7.586 4.657 7.350 92 HB2 GLU 15 2HB GLU 15 8.086 5.775 9.632 93 HB3 GLU 15 3HB GLU 15 6.614 5.010 10.204 94 HG2 GLU 15 2HG GLU 15 7.715 3.082 10.534 95 HG3 GLU 15 3HG GLU 15 8.059 2.953 8.818 96 H GLU 16 H GLU 16 4.453 5.250 9.101 97 HA GLU 16 HA GLU 16 3.365 2.647 8.834 98 HB2 GLU 16 2HB GLU 16 2.284 5.406 9.228 99 HB3 GLU 16 3HB GLU 16 1.164 4.275 8.514 100 HG2 GLU 16 2HG GLU 16 2.590 3.110 10.833 101 HG3 GLU 16 3HG GLU 16 1.762 4.594 11.254 102 H LEU 17 H LEU 17 3.602 5.247 6.449 103 HA LEU 17 HA LEU 17 2.061 3.958 4.430 104 HB2 LEU 17 2HB LEU 17 3.417 6.399 4.706 105 HB3 LEU 17 3HB LEU 17 4.342 5.588 3.453 106 HG LEU 17 HG LEU 17 2.324 5.317 2.071 107 HD11 LEU 17 2HD1 LEU 17 0.918 6.295 4.557 108 HD12 LEU 17 3HD1 LEU 17 0.235 6.699 2.970 109 HD13 LEU 17 1HD1 LEU 17 0.458 5.012 3.417 110 HD21 LEU 17 1HD2 LEU 17 3.524 7.344 1.728 111 HD22 LEU 17 2HD2 LEU 17 1.821 7.808 1.785 112 HD23 LEU 17 3HD2 LEU 17 2.856 8.091 3.198 113 H SER 18 H SER 18 5.597 3.661 5.121 114 HA SER 18 HA SER 18 6.094 1.970 2.833 115 HB2 SER 18 2HB SER 18 8.194 1.541 3.681 116 HB3 SER 18 3HB SER 18 7.858 3.161 4.313 117 HG SER 18 HG SER 18 8.699 1.335 5.770 118 H ARG 19 H ARG 19 5.151 1.326 6.203 119 HA ARG 19 HA ARG 19 5.023 -1.536 5.974 120 HB2 ARG 19 2HB ARG 19 4.986 -0.172 8.105 121 HB3 ARG 19 3HB ARG 19 3.307 0.233 7.775 122 HG2 ARG 19 2HG ARG 19 2.582 -1.734 8.619 123 HG3 ARG 19 3HG ARG 19 3.602 -2.640 7.521 124 HD2 ARG 19 2HD ARG 19 4.649 -3.407 9.300 125 HD3 ARG 19 3HD ARG 19 5.490 -1.859 9.350 126 HE ARG 19 HE ARG 19 3.115 -1.466 10.779 127 HH11 ARG 19 2HH2 ARG 19 5.993 -3.425 11.142 128 HH12 ARG 19 1HH2 ARG 19 5.805 -3.579 12.874 129 HH21 ARG 19 2HH1 ARG 19 2.930 -1.678 13.016 130 HH22 ARG 19 1HH1 ARG 19 4.140 -2.540 13.926 131 H TYR 20 H TYR 20 2.647 0.934 5.127 132 HA TYR 20 HA TYR 20 0.541 -0.945 4.464 133 HB2 TYR 20 2HB TYR 20 0.697 1.760 4.987 134 HB3 TYR 20 3HB TYR 20 0.502 1.785 3.258 135 HD1 TYR 20 1HD TYR 20 -0.934 0.777 6.526 136 HD2 TYR 20 2HD TYR 20 -1.659 1.109 2.291 137 HE1 TYR 20 1HE TYR 20 -3.386 0.514 6.922 138 HE2 TYR 20 2HE TYR 20 -4.103 0.867 2.709 139 HH TYR 20 HH TYR 20 -5.747 0.793 4.277 140 H TYR 21 H TYR 21 3.042 0.723 2.585 141 HA TYR 21 HA TYR 21 2.148 -0.227 -0.016 142 HB2 TYR 21 2HB TYR 21 4.330 1.470 1.079 143 HB3 TYR 21 3HB TYR 21 4.807 0.528 -0.303 144 HD1 TYR 21 2HD TYR 21 3.203 0.511 -2.358 145 HD2 TYR 21 1HD TYR 21 3.236 3.564 0.683 146 HE1 TYR 21 2HE TYR 21 2.099 2.082 -3.942 147 HE2 TYR 21 1HE TYR 21 2.148 5.157 -0.923 148 HH TYR 21 HH TYR 21 0.974 4.156 -4.116 149 H ALA 22 H ALA 22 4.550 -1.402 2.353 150 HA ALA 22 HA ALA 22 5.448 -3.544 0.589 151 HB1 ALA 22 2HB ALA 22 6.901 -4.100 2.458 152 HB2 ALA 22 3HB ALA 22 6.917 -2.347 2.190 153 HB3 ALA 22 1HB ALA 22 5.984 -3.028 3.542 154 H SER 23 H SER 23 2.611 -3.202 2.242 155 HA SER 23 HA SER 23 2.289 -6.005 3.121 156 HB2 SER 23 2HB SER 23 1.028 -3.469 3.699 157 HB3 SER 23 3HB SER 23 -0.208 -4.577 3.106 158 HG SER 23 HG SER 23 0.214 -5.949 4.758 159 H LEU 24 H LEU 24 1.323 -3.948 0.379 160 HA LEU 24 HA LEU 24 -0.633 -5.687 -0.742 161 HB2 LEU 24 2HB LEU 24 -0.889 -3.976 -2.127 162 HB3 LEU 24 3HB LEU 24 0.461 -3.183 -1.355 163 HG LEU 24 HG LEU 24 1.956 -4.421 -3.084 164 HD11 LEU 24 2HD1 LEU 24 0.017 -5.945 -3.892 165 HD12 LEU 24 3HD1 LEU 24 -0.649 -4.516 -4.669 166 HD13 LEU 24 1HD1 LEU 24 0.954 -5.117 -5.140 167 HD21 LEU 24 1HD2 LEU 24 1.979 -2.637 -4.470 168 HD22 LEU 24 2HD2 LEU 24 0.225 -2.418 -4.478 169 HD23 LEU 24 3HD2 LEU 24 1.182 -1.925 -3.065 170 H ARG 25 H ARG 25 2.874 -5.527 -1.262 171 HA ARG 25 HA ARG 25 3.137 -7.680 -3.135 172 HB2 ARG 25 2HB ARG 25 4.906 -6.094 -1.313 173 HB3 ARG 25 3HB ARG 25 5.518 -7.678 -1.715 174 HG2 ARG 25 2HG ARG 25 4.520 -5.973 -4.005 175 HG3 ARG 25 3HG ARG 25 6.017 -5.508 -3.194 176 HD2 ARG 25 2HD ARG 25 6.739 -7.987 -3.499 177 HD3 ARG 25 3HD ARG 25 5.438 -8.077 -4.699 178 HE ARG 25 HE ARG 25 6.802 -5.847 -5.485 179 HH11 ARG 25 2HH2 ARG 25 7.995 -9.068 -4.781 180 HH12 ARG 25 1HH2 ARG 25 9.417 -8.881 -5.764 181 HH21 ARG 25 2HH1 ARG 25 8.656 -5.629 -6.723 182 HH22 ARG 25 1HH1 ARG 25 9.784 -6.946 -6.820 183 H HIS 26 H HIS 26 2.336 -7.800 0.201 184 HA HIS 26 HA HIS 26 3.158 -10.620 0.435 185 HB2 HIS 26 2HB HIS 26 3.360 -8.628 2.237 186 HB3 HIS 26 3HB HIS 26 1.720 -9.119 2.618 187 HD1 HIS 26 1HD HIS 26 2.825 -9.783 5.011 188 HD2 HIS 26 2HD HIS 26 4.101 -12.015 1.677 189 HE1 HIS 26 1HE HIS 26 4.070 -11.858 5.914 190 H TYR 27 H TYR 27 0.188 -8.599 0.740 191 HA TYR 27 HA TYR 27 -1.750 -10.658 0.809 192 HB2 TYR 27 2HB TYR 27 -2.501 -8.491 1.256 193 HB3 TYR 27 3HB TYR 27 -1.723 -7.813 -0.170 194 HD1 TYR 27 2HD TYR 27 -4.407 -10.342 0.683 195 HD2 TYR 27 1HD TYR 27 -2.997 -7.322 -2.057 196 HE1 TYR 27 2HE TYR 27 -6.475 -10.604 -0.670 197 HE2 TYR 27 1HE TYR 27 -5.084 -7.585 -3.407 198 HH TYR 27 HH TYR 27 -7.312 -10.176 -2.921 199 H LEU 28 H LEU 28 -0.237 -9.118 -2.088 200 HA LEU 28 HA LEU 28 -1.712 -10.697 -3.965 201 HB2 LEU 28 2HB LEU 28 0.669 -8.911 -4.050 202 HB3 LEU 28 3HB LEU 28 0.768 -10.239 -5.186 203 HG LEU 28 HG LEU 28 -1.500 -8.225 -5.022 204 HD11 LEU 28 2HD1 LEU 28 1.045 -8.347 -6.544 205 HD12 LEU 28 3HD1 LEU 28 -0.372 -8.002 -7.541 206 HD13 LEU 28 1HD1 LEU 28 -0.013 -6.982 -6.162 207 HD21 LEU 28 1HD2 LEU 28 -1.429 -10.889 -6.244 208 HD22 LEU 28 2HD2 LEU 28 -2.769 -9.745 -6.056 209 HD23 LEU 28 3HD2 LEU 28 -1.709 -9.649 -7.462 210 H ASN 29 H ASN 29 1.462 -11.324 -2.383 211 HA ASN 29 HA ASN 29 1.789 -13.806 -3.771 212 HB2 ASN 29 2HB ASN 29 3.444 -12.234 -2.169 213 HB3 ASN 29 3HB ASN 29 3.154 -13.643 -1.154 214 HD21 ASN 29 1HD2 ASN 29 5.537 -13.972 -1.476 215 HD22 ASN 29 2HD2 ASN 29 6.052 -14.682 -3.012 216 H LEU 30 H LEU 30 0.062 -12.967 -0.876 217 HA LEU 30 HA LEU 30 -0.443 -15.580 0.119 218 HB2 LEU 30 2HB LEU 30 -1.370 -12.811 0.572 219 HB3 LEU 30 3HB LEU 30 -2.679 -13.947 0.725 220 HG LEU 30 HG LEU 30 -0.095 -13.868 2.331 221 HD11 LEU 30 2HD1 LEU 30 -2.100 -13.798 4.145 222 HD12 LEU 30 3HD1 LEU 30 -1.460 -12.351 3.362 223 HD13 LEU 30 1HD1 LEU 30 -2.964 -13.083 2.778 224 HD21 LEU 30 1HD2 LEU 30 -0.342 -16.149 2.239 225 HD22 LEU 30 2HD2 LEU 30 -1.393 -15.808 3.607 226 HD23 LEU 30 3HD2 LEU 30 -2.087 -16.076 1.985 227 H VAL 31 H VAL 31 -1.427 -14.377 -2.838 228 HA VAL 31 HA VAL 31 -3.592 -16.436 -3.045 229 HB VAL 31 HB VAL 31 -3.131 -13.893 -4.658 230 HG11 VAL 31 2HG1 VAL 31 -5.444 -14.497 -5.636 231 HG12 VAL 31 3HG1 VAL 31 -4.034 -15.348 -6.256 232 HG13 VAL 31 1HG1 VAL 31 -5.098 -16.155 -5.084 233 HG21 VAL 31 1HG2 VAL 31 -4.107 -13.242 -2.624 234 HG22 VAL 31 2HG2 VAL 31 -5.504 -13.428 -3.683 235 HG23 VAL 31 3HG2 VAL 31 -5.112 -14.700 -2.508 236 H THR 32 H THR 32 -0.334 -15.984 -3.694 237 HA THR 32 HA THR 32 -0.316 -17.297 -6.327 238 HB THR 32 HB THR 32 2.074 -16.481 -4.647 239 HG1 THR 32 1HG THR 32 2.035 -14.576 -5.625 240 HG21 THR 32 1HG2 THR 32 3.332 -17.001 -6.465 241 HG22 THR 32 2HG2 THR 32 1.909 -17.818 -7.153 242 HG23 THR 32 3HG2 THR 32 2.246 -16.141 -7.566 243 H ARG 33 H ARG 33 2.421 -18.523 -5.017 244 HA ARG 33 HA ARG 33 1.641 -21.220 -4.936 245 HB2 ARG 33 2HB ARG 33 3.958 -19.715 -3.642 246 HB3 ARG 33 3HB ARG 33 3.711 -21.433 -3.363 247 HG2 ARG 33 2HG ARG 33 3.616 -21.478 -6.070 248 HG3 ARG 33 3HG ARG 33 4.611 -20.025 -5.841 249 HD2 ARG 33 2HD ARG 33 5.817 -21.664 -4.036 250 HD3 ARG 33 3HD ARG 33 5.129 -22.903 -5.100 251 HE ARG 33 HE ARG 33 6.545 -20.854 -6.572 252 HH11 ARG 33 2HH2 ARG 33 7.103 -23.742 -4.680 253 HH12 ARG 33 1HH2 ARG 33 8.688 -24.037 -5.338 254 HH21 ARG 33 2HH1 ARG 33 8.642 -21.166 -7.310 255 HH22 ARG 33 1HH1 ARG 33 9.554 -22.551 -6.763 256 H GLN 34 H GLN 34 1.809 -18.983 -2.238 257 HA GLN 34 HA GLN 34 0.744 -21.020 -0.358 258 HB2 GLN 34 2HB GLN 34 1.275 -19.435 1.402 259 HB3 GLN 34 3HB GLN 34 2.690 -19.728 0.402 260 HG2 GLN 34 2HG GLN 34 1.488 -17.479 -0.792 261 HG3 GLN 34 3HG GLN 34 1.226 -17.220 0.921 262 HE21 GLN 34 1HE2 GLN 34 3.679 -17.496 -1.669 263 HE22 GLN 34 2HE2 GLN 34 4.946 -16.842 -0.620 264 H ARG 35 H ARG 35 -1.233 -20.717 0.649 265 HA ARG 35 HA ARG 35 -2.924 -18.430 -0.180 266 HB2 ARG 35 2HB ARG 35 -3.451 -20.398 -1.616 267 HB3 ARG 35 3HB ARG 35 -3.820 -21.333 -0.157 268 HG2 ARG 35 2HG ARG 35 -5.543 -19.441 0.379 269 HG3 ARG 35 3HG ARG 35 -5.287 -18.908 -1.283 270 HD2 ARG 35 2HD ARG 35 -6.222 -21.667 -0.366 271 HD3 ARG 35 3HD ARG 35 -7.265 -20.415 -1.028 272 HE ARG 35 HE ARG 35 -5.481 -22.214 -2.486 273 HH11 ARG 35 2HH2 ARG 35 -7.151 -19.178 -2.750 274 HH12 ARG 35 1HH2 ARG 35 -7.030 -19.106 -4.489 275 HH21 ARG 35 2HH1 ARG 35 -5.284 -22.103 -4.726 276 HH22 ARG 35 1HH1 ARG 35 -6.013 -20.799 -5.588 277 H TYR 36 H TYR 36 -3.709 -17.474 1.531 278 HA TYR 36 HA TYR 36 -3.328 -18.271 4.220 279 HB2 TYR 36 2HB TYR 36 -4.555 -16.367 4.798 280 HB3 TYR 36 3HB TYR 36 -3.841 -15.923 3.272 281 HD1 TYR 36 2HD TYR 36 -5.347 -16.314 1.087 282 HD2 TYR 36 1HD TYR 36 -6.847 -16.097 5.134 283 HE1 TYR 36 2HE TYR 36 -7.624 -15.803 0.228 284 HE2 TYR 36 1HE TYR 36 -9.101 -15.555 4.272 285 HH TYR 36 HH TYR 36 -10.298 -14.989 2.424 286 HN1 NH2 37 2HN NH2 37 -6.491 -19.693 5.281 287 HN2 NH2 37 1HN NH2 37 -5.141 -18.740 5.910 Start of MODEL 2 1 H1 TYR 1 1H TYR 1 -8.286 -5.448 -10.607 2 H2 TYR 1 2H TYR 1 -9.870 -4.983 -10.600 3 H3 TYR 1 3H TYR 1 -8.745 -4.149 -9.717 4 HA TYR 1 HA TYR 1 -10.326 -6.189 -8.827 5 HB2 TYR 1 2HB TYR 1 -7.481 -7.039 -9.402 6 HB3 TYR 1 3HB TYR 1 -8.260 -7.613 -7.946 7 HD1 TYR 1 2HD TYR 1 -8.323 -7.787 -11.649 8 HD2 TYR 1 1HD TYR 1 -10.105 -9.210 -7.969 9 HE1 TYR 1 2HE TYR 1 -9.469 -9.613 -12.884 10 HE2 TYR 1 1HE TYR 1 -11.235 -11.023 -9.228 11 HH TYR 1 HH TYR 1 -11.961 -11.235 -12.046 12 HA PRO 2 HA PRO 2 -9.164 -3.881 -5.236 13 HB2 PRO 2 2HB PRO 2 -10.024 -5.502 -3.190 14 HB3 PRO 2 3HB PRO 2 -11.087 -4.528 -4.240 15 HG2 PRO 2 2HG PRO 2 -10.558 -7.483 -4.308 16 HG3 PRO 2 3HG PRO 2 -12.046 -6.594 -4.750 17 HD2 PRO 2 2HD PRO 2 -10.044 -7.581 -6.496 18 HD3 PRO 2 3HD PRO 2 -11.358 -6.449 -6.940 19 H ALA 3 H ALA 3 -7.247 -3.566 -4.489 20 HA ALA 3 HA ALA 3 -5.669 -5.387 -2.924 21 HB1 ALA 3 2HB ALA 3 -5.065 -6.181 -5.214 22 HB2 ALA 3 3HB ALA 3 -4.685 -4.520 -5.695 23 HB3 ALA 3 1HB ALA 3 -3.695 -5.342 -4.464 24 H LYS 4 H LYS 4 -3.592 -4.157 -2.331 25 HA LYS 4 HA LYS 4 -2.825 -2.361 -1.056 26 HB2 LYS 4 2HB LYS 4 -1.763 -2.206 -3.253 27 HB3 LYS 4 3HB LYS 4 -3.075 -1.205 -3.829 28 HG2 LYS 4 2HG LYS 4 -2.360 0.449 -1.861 29 HG3 LYS 4 3HG LYS 4 -0.910 -0.543 -1.784 30 HD2 LYS 4 2HD LYS 4 -0.313 1.197 -3.263 31 HD3 LYS 4 3HD LYS 4 -0.752 -0.122 -4.362 32 HE2 LYS 4 2HE LYS 4 -3.207 1.116 -3.969 33 HE3 LYS 4 3HE LYS 4 -2.122 2.489 -3.774 34 HZ1 LYS 4 2HZ LYS 4 -2.637 2.378 -6.033 35 HZ2 LYS 4 3HZ LYS 4 -1.120 1.738 -5.957 36 HZ3 LYS 4 1HZ LYS 4 -2.424 0.746 -6.136 37 HA PRO 5 HA PRO 5 -6.858 -0.205 -0.373 38 HB2 PRO 5 2HB PRO 5 -6.819 -0.344 2.397 39 HB3 PRO 5 3HB PRO 5 -7.514 -1.594 1.331 40 HG2 PRO 5 2HG PRO 5 -4.918 -1.636 2.820 41 HG3 PRO 5 3HG PRO 5 -5.974 -2.994 2.337 42 HD2 PRO 5 2HD PRO 5 -3.607 -2.109 1.047 43 HD3 PRO 5 3HD PRO 5 -4.790 -3.275 0.384 44 H GLU 6 H GLU 6 -7.210 1.911 0.611 45 HA GLU 6 HA GLU 6 -4.873 3.417 1.579 46 HB2 GLU 6 2HB GLU 6 -6.355 4.581 -0.760 47 HB3 GLU 6 3HB GLU 6 -4.768 4.977 -0.119 48 HG2 GLU 6 2HG GLU 6 -3.871 2.837 -1.038 49 HG3 GLU 6 3HG GLU 6 -5.472 2.470 -1.702 50 H ALA 7 H ALA 7 -5.709 4.305 3.368 51 HA ALA 7 HA ALA 7 -8.038 6.035 3.281 52 HB1 ALA 7 2HB ALA 7 -9.140 3.827 3.543 53 HB2 ALA 7 3HB ALA 7 -8.213 3.547 5.034 54 HB3 ALA 7 1HB ALA 7 -9.383 4.884 4.944 55 HA PRO 8 HA PRO 8 -4.743 7.114 6.348 56 HB2 PRO 8 2HB PRO 8 -4.544 9.806 5.702 57 HB3 PRO 8 3HB PRO 8 -3.568 8.489 4.998 58 HG2 PRO 8 2HG PRO 8 -5.864 9.979 3.794 59 HG3 PRO 8 3HG PRO 8 -4.497 9.160 2.984 60 HD2 PRO 8 2HD PRO 8 -7.149 8.178 3.310 61 HD3 PRO 8 3HD PRO 8 -5.737 7.243 2.734 62 H GLY 9 H GLY 9 -5.177 7.766 8.311 63 HA2 GLY 9 2HA GLY 9 -7.711 9.243 8.948 64 HA3 GLY 9 3HA GLY 9 -7.009 7.974 9.965 65 H GLU 10 H GLU 10 -6.624 9.171 11.785 66 HA GLU 10 HA GLU 10 -4.875 11.585 11.612 67 HB2 GLU 10 2HB GLU 10 -7.087 10.743 13.497 68 HB3 GLU 10 3HB GLU 10 -5.879 11.908 14.026 69 HG2 GLU 10 2HG GLU 10 -7.540 12.267 11.500 70 HG3 GLU 10 3HG GLU 10 -7.949 12.935 13.078 71 H ASP 11 H ASP 11 -3.978 8.784 11.518 72 HA ASP 11 HA ASP 11 -1.814 9.055 13.462 73 HB2 ASP 11 2HB ASP 11 -3.782 7.805 14.610 74 HB3 ASP 11 3HB ASP 11 -3.416 6.464 13.544 75 H ALA 12 H ALA 12 -0.957 9.452 11.195 76 HA ALA 12 HA ALA 12 0.345 7.012 10.306 77 HB1 ALA 12 2HB ALA 12 -1.374 8.524 8.298 78 HB2 ALA 12 3HB ALA 12 -0.332 7.118 7.973 79 HB3 ALA 12 1HB ALA 12 -1.763 6.933 8.995 80 H SER 13 H SER 13 2.369 7.469 9.869 81 HA SER 13 HA SER 13 3.194 10.254 9.165 82 HB2 SER 13 2HB SER 13 4.077 8.603 11.326 83 HB3 SER 13 3HB SER 13 5.396 8.635 10.152 84 HG SER 13 HG SER 13 4.568 10.584 11.784 85 H ALA 14 H ALA 14 5.598 9.999 8.158 86 HA ALA 14 HA ALA 14 5.365 8.860 5.559 87 HB1 ALA 14 2HB ALA 14 7.804 9.324 5.438 88 HB2 ALA 14 3HB ALA 14 6.897 10.694 6.114 89 HB3 ALA 14 1HB ALA 14 7.832 9.625 7.187 90 H GLU 15 H GLU 15 6.209 7.350 8.588 91 HA GLU 15 HA GLU 15 7.513 5.044 7.414 92 HB2 GLU 15 2HB GLU 15 7.662 6.178 9.867 93 HB3 GLU 15 3HB GLU 15 6.405 5.004 10.220 94 HG2 GLU 15 2HG GLU 15 7.892 3.317 10.297 95 HG3 GLU 15 3HG GLU 15 8.500 3.673 8.694 96 H GLU 16 H GLU 16 4.277 5.668 8.797 97 HA GLU 16 HA GLU 16 3.144 3.067 8.654 98 HB2 GLU 16 2HB GLU 16 2.192 5.855 8.857 99 HB3 GLU 16 3HB GLU 16 1.091 4.868 7.942 100 HG2 GLU 16 2HG GLU 16 2.089 3.596 10.468 101 HG3 GLU 16 3HG GLU 16 1.209 5.082 10.710 102 H LEU 17 H LEU 17 3.638 5.503 6.145 103 HA LEU 17 HA LEU 17 2.326 4.186 4.020 104 HB2 LEU 17 2HB LEU 17 3.803 6.531 4.341 105 HB3 LEU 17 3HB LEU 17 4.888 5.575 3.354 106 HG LEU 17 HG LEU 17 3.534 6.915 1.919 107 HD11 LEU 17 2HD1 LEU 17 3.904 4.376 1.382 108 HD12 LEU 17 3HD1 LEU 17 2.146 4.267 1.625 109 HD13 LEU 17 1HD1 LEU 17 2.821 5.357 0.392 110 HD21 LEU 17 1HD2 LEU 17 1.233 5.995 3.644 111 HD22 LEU 17 2HD2 LEU 17 1.620 7.594 3.006 112 HD23 LEU 17 3HD2 LEU 17 0.922 6.359 1.941 113 H SER 18 H SER 18 5.782 3.870 4.952 114 HA SER 18 HA SER 18 6.326 1.755 3.073 115 HB2 SER 18 2HB SER 18 7.829 3.252 4.988 116 HB3 SER 18 3HB SER 18 8.023 1.546 5.420 117 HG SER 18 HG SER 18 8.516 1.184 3.162 118 H ARG 19 H ARG 19 5.112 1.743 6.413 119 HA ARG 19 HA ARG 19 5.107 -1.116 6.788 120 HB2 ARG 19 2HB ARG 19 4.732 0.822 8.520 121 HB3 ARG 19 3HB ARG 19 3.062 0.803 7.965 122 HG2 ARG 19 2HG ARG 19 2.911 -0.616 9.773 123 HG3 ARG 19 3HG ARG 19 3.186 -1.784 8.479 124 HD2 ARG 19 2HD ARG 19 5.734 -1.426 9.072 125 HD3 ARG 19 3HD ARG 19 5.104 -0.755 10.589 126 HE ARG 19 HE ARG 19 3.775 -3.143 10.359 127 HH11 ARG 19 2HH2 ARG 19 7.174 -2.343 10.408 128 HH12 ARG 19 1HH2 ARG 19 7.698 -3.930 10.874 129 HH21 ARG 19 2HH1 ARG 19 4.447 -5.218 10.898 130 HH22 ARG 19 1HH1 ARG 19 6.145 -5.525 11.145 131 H TYR 20 H TYR 20 2.857 1.039 5.148 132 HA TYR 20 HA TYR 20 0.826 -1.000 4.755 133 HB2 TYR 20 2HB TYR 20 0.838 1.758 4.887 134 HB3 TYR 20 3HB TYR 20 0.772 1.537 3.161 135 HD1 TYR 20 1HD TYR 20 -0.756 -0.295 6.104 136 HD2 TYR 20 2HD TYR 20 -1.437 2.091 2.569 137 HE1 TYR 20 1HE TYR 20 -3.222 -0.599 6.362 138 HE2 TYR 20 2HE TYR 20 -3.876 1.912 2.949 139 HH TYR 20 HH TYR 20 -5.512 0.541 3.951 140 H TYR 21 H TYR 21 3.083 0.709 2.565 141 HA TYR 21 HA TYR 21 2.376 -0.638 0.151 142 HB2 TYR 21 2HB TYR 21 4.663 0.969 1.172 143 HB3 TYR 21 3HB TYR 21 5.081 -0.151 -0.100 144 HD1 TYR 21 1HD TYR 21 2.218 2.220 0.606 145 HD2 TYR 21 2HD TYR 21 5.086 0.732 -2.245 146 HE1 TYR 21 1HE TYR 21 1.427 3.891 -1.056 147 HE2 TYR 21 2HE TYR 21 4.292 2.414 -3.912 148 HH TYR 21 HH TYR 21 1.837 4.861 -3.099 149 H ALA 22 H ALA 22 4.470 -1.687 2.812 150 HA ALA 22 HA ALA 22 5.344 -4.139 1.531 151 HB1 ALA 22 2HB ALA 22 6.754 -3.125 3.144 152 HB2 ALA 22 3HB ALA 22 5.456 -3.020 4.354 153 HB3 ALA 22 1HB ALA 22 6.136 -4.601 3.905 154 H SER 23 H SER 23 2.249 -3.349 2.491 155 HA SER 23 HA SER 23 1.530 -6.028 3.549 156 HB2 SER 23 2HB SER 23 0.691 -3.643 4.352 157 HB3 SER 23 3HB SER 23 -0.428 -3.797 2.991 158 HG SER 23 HG SER 23 -0.353 -5.093 5.403 159 H LEU 24 H LEU 24 0.972 -3.938 0.714 160 HA LEU 24 HA LEU 24 -0.833 -5.592 -0.743 161 HB2 LEU 24 2HB LEU 24 -0.749 -3.570 -1.708 162 HB3 LEU 24 3HB LEU 24 0.905 -3.256 -1.229 163 HG LEU 24 HG LEU 24 1.683 -4.691 -3.176 164 HD11 LEU 24 2HD1 LEU 24 -0.188 -6.028 -3.772 165 HD12 LEU 24 3HD1 LEU 24 -1.278 -4.630 -3.848 166 HD13 LEU 24 1HD1 LEU 24 -0.011 -4.854 -5.067 167 HD21 LEU 24 1HD2 LEU 24 2.075 -2.630 -3.841 168 HD22 LEU 24 2HD2 LEU 24 0.594 -2.737 -4.807 169 HD23 LEU 24 3HD2 LEU 24 0.563 -1.996 -3.197 170 H ARG 25 H ARG 25 2.726 -5.489 -0.826 171 HA ARG 25 HA ARG 25 3.152 -7.623 -2.687 172 HB2 ARG 25 2HB ARG 25 4.797 -6.462 -0.411 173 HB3 ARG 25 3HB ARG 25 5.417 -7.756 -1.416 174 HG2 ARG 25 2HG ARG 25 4.323 -5.359 -2.881 175 HG3 ARG 25 3HG ARG 25 5.771 -5.110 -1.921 176 HD2 ARG 25 2HD ARG 25 6.295 -7.503 -3.353 177 HD3 ARG 25 3HD ARG 25 5.465 -6.484 -4.510 178 HE ARG 25 HE ARG 25 8.094 -6.049 -3.241 179 HH11 ARG 25 2HH2 ARG 25 5.653 -4.558 -5.220 180 HH12 ARG 25 1HH2 ARG 25 6.705 -3.246 -5.728 181 HH21 ARG 25 2HH1 ARG 25 9.398 -4.359 -3.869 182 HH22 ARG 25 1HH1 ARG 25 8.758 -3.090 -4.862 183 H HIS 26 H HIS 26 1.986 -7.784 0.547 184 HA HIS 26 HA HIS 26 2.709 -10.621 0.840 185 HB2 HIS 26 2HB HIS 26 2.722 -8.661 2.676 186 HB3 HIS 26 3HB HIS 26 1.030 -9.097 2.835 187 HD1 HIS 26 1HD HIS 26 1.880 -9.775 5.373 188 HD2 HIS 26 2HD HIS 26 3.364 -12.095 2.179 189 HE1 HIS 26 1HE HIS 26 2.937 -11.879 6.395 190 H TYR 27 H TYR 27 -0.245 -8.558 0.810 191 HA TYR 27 HA TYR 27 -2.207 -10.593 0.626 192 HB2 TYR 27 2HB TYR 27 -2.907 -8.374 1.023 193 HB3 TYR 27 3HB TYR 27 -2.059 -7.752 -0.385 194 HD1 TYR 27 1HD TYR 27 -5.100 -9.589 0.730 195 HD2 TYR 27 2HD TYR 27 -2.965 -7.934 -2.634 196 HE1 TYR 27 1HE TYR 27 -7.163 -9.756 -0.678 197 HE2 TYR 27 2HE TYR 27 -5.022 -8.118 -4.024 198 HH TYR 27 HH TYR 27 -7.440 -8.114 -3.730 199 H LEU 28 H LEU 28 -0.304 -9.077 -2.037 200 HA LEU 28 HA LEU 28 -1.596 -10.568 -4.107 201 HB2 LEU 28 2HB LEU 28 0.815 -8.854 -3.862 202 HB3 LEU 28 3HB LEU 28 1.031 -10.151 -5.022 203 HG LEU 28 HG LEU 28 -1.226 -8.129 -5.046 204 HD11 LEU 28 2HD1 LEU 28 1.484 -7.928 -5.980 205 HD12 LEU 28 3HD1 LEU 28 0.449 -7.989 -7.405 206 HD13 LEU 28 1HD1 LEU 28 0.152 -6.781 -6.170 207 HD21 LEU 28 1HD2 LEU 28 -2.331 -9.384 -6.527 208 HD22 LEU 28 2HD2 LEU 28 -0.911 -9.589 -7.563 209 HD23 LEU 28 3HD2 LEU 28 -1.194 -10.712 -6.253 210 H ASN 29 H ASN 29 1.314 -11.345 -2.167 211 HA ASN 29 HA ASN 29 1.843 -13.817 -3.522 212 HB2 ASN 29 2HB ASN 29 3.128 -12.264 -1.564 213 HB3 ASN 29 3HB ASN 29 2.747 -13.763 -0.731 214 HD21 ASN 29 1HD2 ASN 29 5.374 -12.752 -1.407 215 HD22 ASN 29 2HD2 ASN 29 6.056 -13.938 -2.532 216 H LEU 30 H LEU 30 -0.304 -12.937 -0.908 217 HA LEU 30 HA LEU 30 -0.989 -15.533 0.007 218 HB2 LEU 30 2HB LEU 30 -1.885 -12.771 0.383 219 HB3 LEU 30 3HB LEU 30 -3.265 -13.843 0.326 220 HG LEU 30 HG LEU 30 -0.850 -14.183 2.156 221 HD11 LEU 30 2HD1 LEU 30 -2.631 -13.536 3.920 222 HD12 LEU 30 3HD1 LEU 30 -1.981 -12.236 2.905 223 HD13 LEU 30 1HD1 LEU 30 -3.587 -12.918 2.558 224 HD21 LEU 30 1HD2 LEU 30 -2.172 -16.312 1.590 225 HD22 LEU 30 2HD2 LEU 30 -2.098 -15.877 3.296 226 HD23 LEU 30 3HD2 LEU 30 -3.571 -15.544 2.350 227 H VAL 31 H VAL 31 -1.614 -14.217 -3.024 228 HA VAL 31 HA VAL 31 -3.800 -16.189 -3.599 229 HB VAL 31 HB VAL 31 -3.009 -13.561 -4.898 230 HG11 VAL 31 2HG1 VAL 31 -4.993 -15.621 -5.901 231 HG12 VAL 31 3HG1 VAL 31 -5.079 -13.900 -6.353 232 HG13 VAL 31 1HG1 VAL 31 -3.655 -14.849 -6.781 233 HG21 VAL 31 1HG2 VAL 31 -4.591 -13.784 -2.738 234 HG22 VAL 31 2HG2 VAL 31 -4.920 -12.633 -4.033 235 HG23 VAL 31 3HG2 VAL 31 -5.802 -14.175 -3.964 236 H THR 32 H THR 32 -0.467 -15.858 -3.829 237 HA THR 32 HA THR 32 -0.145 -16.999 -6.519 238 HB THR 32 HB THR 32 1.989 -16.536 -4.409 239 HG1 THR 32 1HG THR 32 0.698 -14.764 -6.162 240 HG21 THR 32 1HG2 THR 32 2.458 -16.116 -7.344 241 HG22 THR 32 2HG2 THR 32 3.550 -16.711 -6.083 242 HG23 THR 32 3HG2 THR 32 2.343 -17.794 -6.812 243 H ARG 33 H ARG 33 2.209 -18.515 -4.717 244 HA ARG 33 HA ARG 33 1.192 -21.102 -5.179 245 HB2 ARG 33 2HB ARG 33 3.642 -20.014 -4.446 246 HB3 ARG 33 3HB ARG 33 3.182 -20.797 -2.949 247 HG2 ARG 33 2HG ARG 33 2.692 -22.588 -5.226 248 HG3 ARG 33 3HG ARG 33 4.329 -21.949 -5.304 249 HD2 ARG 33 2HD ARG 33 4.967 -22.924 -3.276 250 HD3 ARG 33 3HD ARG 33 3.294 -23.065 -2.693 251 HE ARG 33 HE ARG 33 3.613 -24.660 -5.043 252 HH11 ARG 33 2HH2 ARG 33 4.633 -24.732 -1.705 253 HH12 ARG 33 1HH2 ARG 33 4.615 -26.463 -1.602 254 HH21 ARG 33 2HH1 ARG 33 3.613 -26.929 -4.919 255 HH22 ARG 33 1HH1 ARG 33 4.150 -27.678 -3.460 256 H GLN 34 H GLN 34 0.592 -19.013 -2.573 257 HA GLN 34 HA GLN 34 -0.471 -20.873 -0.621 258 HB2 GLN 34 2HB GLN 34 -0.817 -17.864 -1.037 259 HB3 GLN 34 3HB GLN 34 -1.521 -18.772 0.305 260 HG2 GLN 34 2HG GLN 34 1.435 -18.367 -0.286 261 HG3 GLN 34 3HG GLN 34 0.522 -17.751 1.091 262 HE21 GLN 34 1HE2 GLN 34 2.784 -20.018 0.384 263 HE22 GLN 34 2HE2 GLN 34 2.275 -21.257 1.546 264 H ARG 35 H ARG 35 -1.904 -22.211 -1.372 265 HA ARG 35 HA ARG 35 -3.927 -21.832 -3.267 266 HB2 ARG 35 2HB ARG 35 -3.908 -23.618 -0.782 267 HB3 ARG 35 3HB ARG 35 -5.217 -23.616 -1.958 268 HG2 ARG 35 2HG ARG 35 -4.042 -25.267 -2.936 269 HG3 ARG 35 3HG ARG 35 -3.217 -23.919 -3.710 270 HD2 ARG 35 2HD ARG 35 -1.734 -24.207 -1.383 271 HD3 ARG 35 3HD ARG 35 -2.245 -25.869 -1.661 272 HE ARG 35 HE ARG 35 -0.333 -24.290 -3.160 273 HH11 ARG 35 2HH2 ARG 35 -2.666 -26.876 -3.677 274 HH12 ARG 35 1HH2 ARG 35 -1.891 -27.460 -5.122 275 HH21 ARG 35 2HH1 ARG 35 0.650 -25.101 -4.976 276 HH22 ARG 35 1HH1 ARG 35 -0.035 -26.457 -5.842 277 H TYR 36 H TYR 36 -5.868 -21.120 -3.350 278 HA TYR 36 HA TYR 36 -7.091 -19.672 -1.039 279 HB2 TYR 36 2HB TYR 36 -6.089 -18.116 -2.603 280 HB3 TYR 36 3HB TYR 36 -6.831 -18.925 -3.973 281 HD1 TYR 36 2HD TYR 36 -7.928 -17.399 -0.699 282 HD2 TYR 36 1HD TYR 36 -8.678 -17.862 -4.923 283 HE1 TYR 36 2HE TYR 36 -9.864 -15.852 -0.521 284 HE2 TYR 36 1HE TYR 36 -10.621 -16.306 -4.741 285 HH TYR 36 HH TYR 36 -11.424 -14.655 -1.693 286 HN1 NH2 37 2HN NH2 37 -9.513 -21.678 -3.673 287 HN2 NH2 37 1HN NH2 37 -7.984 -21.084 -4.321 Start of MODEL 3 1 H1 TYR 1 1H TYR 1 -13.744 -4.416 -4.136 2 H2 TYR 1 2H TYR 1 -14.987 -4.983 -5.072 3 H3 TYR 1 3H TYR 1 -14.373 -5.905 -3.845 4 HA TYR 1 HA TYR 1 -13.451 -6.835 -5.736 5 HB2 TYR 1 2HB TYR 1 -13.275 -3.951 -6.596 6 HB3 TYR 1 3HB TYR 1 -12.132 -5.090 -7.267 7 HD1 TYR 1 2HD TYR 1 -13.029 -7.290 -8.353 8 HD2 TYR 1 1HD TYR 1 -15.496 -3.828 -7.533 9 HE1 TYR 1 2HE TYR 1 -14.680 -8.090 -9.986 10 HE2 TYR 1 1HE TYR 1 -17.166 -4.669 -9.187 11 HH TYR 1 HH TYR 1 -16.779 -7.766 -10.869 12 HA PRO 2 HA PRO 2 -9.485 -6.771 -3.730 13 HB2 PRO 2 2HB PRO 2 -7.839 -7.931 -5.599 14 HB3 PRO 2 3HB PRO 2 -9.053 -8.814 -4.617 15 HG2 PRO 2 2HG PRO 2 -9.193 -8.038 -7.501 16 HG3 PRO 2 3HG PRO 2 -9.899 -9.454 -6.664 17 HD2 PRO 2 2HD PRO 2 -11.176 -7.030 -7.351 18 HD3 PRO 2 3HD PRO 2 -11.853 -8.298 -6.281 19 H ALA 3 H ALA 3 -8.036 -5.213 -3.430 20 HA ALA 3 HA ALA 3 -6.449 -3.910 -5.377 21 HB1 ALA 3 2HB ALA 3 -9.049 -2.596 -4.594 22 HB2 ALA 3 3HB ALA 3 -7.611 -1.559 -4.654 23 HB3 ALA 3 1HB ALA 3 -8.110 -2.469 -6.093 24 H LYS 4 H LYS 4 -5.141 -2.167 -4.274 25 HA LYS 4 HA LYS 4 -4.415 -2.920 -1.539 26 HB2 LYS 4 2HB LYS 4 -2.678 -2.366 -3.184 27 HB3 LYS 4 3HB LYS 4 -3.371 -0.756 -3.400 28 HG2 LYS 4 2HG LYS 4 -2.984 -0.709 -0.688 29 HG3 LYS 4 3HG LYS 4 -1.788 -1.898 -1.106 30 HD2 LYS 4 2HD LYS 4 -0.396 -0.204 -1.509 31 HD3 LYS 4 3HD LYS 4 -1.295 0.169 -2.969 32 HE2 LYS 4 2HE LYS 4 -2.238 1.236 -0.275 33 HE3 LYS 4 3HE LYS 4 -0.836 1.978 -1.050 34 HZ1 LYS 4 2HZ LYS 4 -2.804 3.181 -1.642 35 HZ2 LYS 4 3HZ LYS 4 -2.241 2.422 -2.986 36 HZ3 LYS 4 1HZ LYS 4 -3.557 1.812 -2.198 37 HA PRO 5 HA PRO 5 -7.374 0.300 -0.137 38 HB2 PRO 5 2HB PRO 5 -7.336 -0.360 2.544 39 HB3 PRO 5 3HB PRO 5 -8.344 -1.175 1.326 40 HG2 PRO 5 2HG PRO 5 -5.868 -2.184 2.651 41 HG3 PRO 5 3HG PRO 5 -7.231 -3.086 1.937 42 HD2 PRO 5 2HD PRO 5 -4.683 -2.532 0.756 43 HD3 PRO 5 3HD PRO 5 -6.086 -3.317 -0.010 44 H GLU 6 H GLU 6 -7.106 2.182 1.308 45 HA GLU 6 HA GLU 6 -4.824 2.792 2.863 46 HB2 GLU 6 2HB GLU 6 -3.621 2.843 0.692 47 HB3 GLU 6 3HB GLU 6 -4.855 3.919 0.048 48 HG2 GLU 6 2HG GLU 6 -3.863 5.323 2.264 49 HG3 GLU 6 3HG GLU 6 -2.456 4.423 1.729 50 H ALA 7 H ALA 7 -5.410 4.490 4.101 51 HA ALA 7 HA ALA 7 -7.037 6.683 3.104 52 HB1 ALA 7 2HB ALA 7 -8.768 4.957 3.646 53 HB2 ALA 7 3HB ALA 7 -8.247 5.012 5.340 54 HB3 ALA 7 1HB ALA 7 -8.929 6.462 4.561 55 HA PRO 8 HA PRO 8 -4.035 7.809 6.410 56 HB2 PRO 8 2HB PRO 8 -3.262 10.248 5.338 57 HB3 PRO 8 3HB PRO 8 -2.490 8.675 5.003 58 HG2 PRO 8 2HG PRO 8 -4.312 10.272 3.263 59 HG3 PRO 8 3HG PRO 8 -3.074 9.065 2.804 60 HD2 PRO 8 2HD PRO 8 -5.897 8.689 2.968 61 HD3 PRO 8 3HD PRO 8 -4.668 7.420 2.716 62 H GLY 9 H GLY 9 -4.478 8.954 8.150 63 HA2 GLY 9 2HA GLY 9 -6.672 10.995 8.170 64 HA3 GLY 9 3HA GLY 9 -6.593 9.694 9.370 65 H GLU 10 H GLU 10 -6.201 10.909 11.210 66 HA GLU 10 HA GLU 10 -4.006 12.891 11.179 67 HB2 GLU 10 2HB GLU 10 -6.564 12.964 12.273 68 HB3 GLU 10 3HB GLU 10 -5.562 12.611 13.675 69 HG2 GLU 10 2HG GLU 10 -4.039 14.560 12.819 70 HG3 GLU 10 3HG GLU 10 -5.371 14.947 11.733 71 H ASP 11 H ASP 11 -3.521 9.940 11.174 72 HA ASP 11 HA ASP 11 -1.542 9.840 13.340 73 HB2 ASP 11 2HB ASP 11 -3.808 9.060 14.292 74 HB3 ASP 11 3HB ASP 11 -3.662 7.658 13.243 75 H ALA 12 H ALA 12 -0.490 9.999 11.104 76 HA ALA 12 HA ALA 12 0.768 7.532 10.484 77 HB1 ALA 12 2HB ALA 12 -1.656 8.120 8.918 78 HB2 ALA 12 3HB ALA 12 -0.218 7.945 7.892 79 HB3 ALA 12 1HB ALA 12 -0.682 6.649 9.009 80 H SER 13 H SER 13 2.625 7.865 9.400 81 HA SER 13 HA SER 13 3.253 10.585 8.334 82 HB2 SER 13 2HB SER 13 4.508 9.190 10.526 83 HB3 SER 13 3HB SER 13 5.651 9.216 9.185 84 HG SER 13 HG SER 13 4.879 11.206 10.793 85 H ALA 14 H ALA 14 5.476 10.267 7.012 86 HA ALA 14 HA ALA 14 4.964 8.794 4.664 87 HB1 ALA 14 2HB ALA 14 7.544 9.855 5.892 88 HB2 ALA 14 3HB ALA 14 7.420 9.212 4.242 89 HB3 ALA 14 1HB ALA 14 6.494 10.652 4.700 90 H GLU 15 H GLU 15 6.246 7.611 7.699 91 HA GLU 15 HA GLU 15 7.420 5.154 6.674 92 HB2 GLU 15 2HB GLU 15 8.048 6.336 8.858 93 HB3 GLU 15 3HB GLU 15 6.503 5.801 9.498 94 HG2 GLU 15 2HG GLU 15 7.814 4.090 10.260 95 HG3 GLU 15 3HG GLU 15 7.328 3.380 8.737 96 H GLU 16 H GLU 16 4.326 5.886 8.421 97 HA GLU 16 HA GLU 16 3.237 3.265 8.503 98 HB2 GLU 16 2HB GLU 16 2.206 6.055 8.688 99 HB3 GLU 16 3HB GLU 16 1.018 4.891 8.145 100 HG2 GLU 16 2HG GLU 16 2.623 4.043 10.526 101 HG3 GLU 16 3HG GLU 16 1.602 5.444 10.774 102 H LEU 17 H LEU 17 3.443 5.539 5.857 103 HA LEU 17 HA LEU 17 1.766 4.117 4.016 104 HB2 LEU 17 2HB LEU 17 3.107 6.571 4.026 105 HB3 LEU 17 3HB LEU 17 4.090 5.624 2.918 106 HG LEU 17 HG LEU 17 1.912 4.991 1.715 107 HD11 LEU 17 2HD1 LEU 17 0.835 7.305 3.407 108 HD12 LEU 17 3HD1 LEU 17 -0.023 6.507 2.070 109 HD13 LEU 17 1HD1 LEU 17 0.325 5.618 3.556 110 HD21 LEU 17 1HD2 LEU 17 1.948 6.942 0.371 111 HD22 LEU 17 2HD2 LEU 17 2.442 7.983 1.726 112 HD23 LEU 17 3HD2 LEU 17 3.586 6.819 1.029 113 H SER 18 H SER 18 5.330 3.968 4.543 114 HA SER 18 HA SER 18 5.836 1.920 2.578 115 HB2 SER 18 2HB SER 18 7.328 2.576 5.151 116 HB3 SER 18 3HB SER 18 7.904 1.502 3.870 117 HG SER 18 HG SER 18 7.207 3.771 2.676 118 H ARG 19 H ARG 19 4.922 1.783 6.039 119 HA ARG 19 HA ARG 19 4.943 -1.061 6.344 120 HB2 ARG 19 2HB ARG 19 4.559 0.814 8.130 121 HB3 ARG 19 3HB ARG 19 2.880 0.769 7.619 122 HG2 ARG 19 2HG ARG 19 2.782 -0.691 9.377 123 HG3 ARG 19 3HG ARG 19 3.064 -1.835 8.076 124 HD2 ARG 19 2HD ARG 19 5.638 -0.912 9.029 125 HD3 ARG 19 3HD ARG 19 4.637 -1.282 10.439 126 HE ARG 19 HE ARG 19 4.368 -3.429 8.632 127 HH11 ARG 19 2HH2 ARG 19 6.890 -2.031 10.640 128 HH12 ARG 19 1HH2 ARG 19 7.828 -3.498 10.676 129 HH21 ARG 19 2HH1 ARG 19 5.544 -5.338 8.815 130 HH22 ARG 19 1HH1 ARG 19 7.046 -5.353 9.686 131 H TYR 20 H TYR 20 2.577 1.041 4.821 132 HA TYR 20 HA TYR 20 0.533 -0.995 4.491 133 HB2 TYR 20 2HB TYR 20 0.545 1.731 4.593 134 HB3 TYR 20 3HB TYR 20 0.503 1.531 2.858 135 HD1 TYR 20 2HD TYR 20 -1.254 -0.929 2.579 136 HD2 TYR 20 1HD TYR 20 -1.529 2.501 5.199 137 HE1 TYR 20 2HE TYR 20 -3.659 -1.314 2.816 138 HE2 TYR 20 1HE TYR 20 -3.987 2.125 5.398 139 HH TYR 20 HH TYR 20 -5.602 -0.589 3.770 140 H TYR 21 H TYR 21 2.698 0.765 2.231 141 HA TYR 21 HA TYR 21 2.019 -0.604 -0.161 142 HB2 TYR 21 2HB TYR 21 4.265 1.082 0.839 143 HB3 TYR 21 3HB TYR 21 4.690 0.004 -0.469 144 HD1 TYR 21 1HD TYR 21 3.696 0.174 -2.678 145 HD2 TYR 21 2HD TYR 21 2.645 2.952 0.449 146 HE1 TYR 21 1HE TYR 21 2.749 1.714 -4.378 147 HE2 TYR 21 2HE TYR 21 1.671 4.496 -1.264 148 HH TYR 21 HH TYR 21 1.995 3.865 -4.722 149 H ALA 22 H ALA 22 4.209 -1.592 2.445 150 HA ALA 22 HA ALA 22 5.139 -3.998 1.122 151 HB1 ALA 22 2HB ALA 22 5.276 -2.869 3.935 152 HB2 ALA 22 3HB ALA 22 5.942 -4.461 3.524 153 HB3 ALA 22 1HB ALA 22 6.561 -3.005 2.719 154 H SER 23 H SER 23 2.019 -3.354 2.128 155 HA SER 23 HA SER 23 1.486 -6.078 3.157 156 HB2 SER 23 2HB SER 23 0.495 -3.798 4.036 157 HB3 SER 23 3HB SER 23 -0.633 -3.986 2.682 158 HG SER 23 HG SER 23 -0.866 -6.236 3.588 159 H LEU 24 H LEU 24 0.835 -4.066 0.299 160 HA LEU 24 HA LEU 24 -0.930 -5.850 -1.099 161 HB2 LEU 24 2HB LEU 24 -1.024 -3.898 -2.177 162 HB3 LEU 24 3HB LEU 24 0.546 -3.370 -1.607 163 HG LEU 24 HG LEU 24 1.573 -4.795 -3.500 164 HD11 LEU 24 2HD1 LEU 24 0.089 -5.157 -5.448 165 HD12 LEU 24 3HD1 LEU 24 -0.339 -6.197 -4.088 166 HD13 LEU 24 1HD1 LEU 24 -1.321 -4.766 -4.447 167 HD21 LEU 24 1HD2 LEU 24 1.868 -2.683 -4.079 168 HD22 LEU 24 2HD2 LEU 24 0.520 -2.923 -5.194 169 HD23 LEU 24 3HD2 LEU 24 0.234 -2.177 -3.612 170 H ARG 25 H ARG 25 2.619 -5.474 -1.190 171 HA ARG 25 HA ARG 25 3.108 -7.683 -2.959 172 HB2 ARG 25 2HB ARG 25 4.754 -5.943 -1.156 173 HB3 ARG 25 3HB ARG 25 5.356 -7.582 -1.328 174 HG2 ARG 25 2HG ARG 25 4.857 -7.060 -3.952 175 HG3 ARG 25 3HG ARG 25 5.178 -5.423 -3.397 176 HD2 ARG 25 2HD ARG 25 7.109 -7.629 -2.586 177 HD3 ARG 25 3HD ARG 25 7.056 -7.161 -4.273 178 HE ARG 25 HE ARG 25 8.049 -5.174 -3.835 179 HH11 ARG 25 2HH2 ARG 25 7.192 -6.508 -0.717 180 HH12 ARG 25 1HH2 ARG 25 8.044 -5.284 0.181 181 HH21 ARG 25 2HH1 ARG 25 9.125 -3.644 -2.691 182 HH22 ARG 25 1HH1 ARG 25 9.075 -3.629 -0.948 183 H HIS 26 H HIS 26 1.965 -7.767 0.242 184 HA HIS 26 HA HIS 26 2.957 -10.519 0.655 185 HB2 HIS 26 2HB HIS 26 2.773 -8.568 2.460 186 HB3 HIS 26 3HB HIS 26 1.108 -9.141 2.592 187 HD1 HIS 26 1HD HIS 26 1.986 -12.302 2.077 188 HD2 HIS 26 2HD HIS 26 3.604 -9.502 4.779 189 HE1 HIS 26 1HE HIS 26 3.199 -13.647 3.917 190 H TYR 27 H TYR 27 -0.147 -8.715 0.473 191 HA TYR 27 HA TYR 27 -1.953 -10.897 0.383 192 HB2 TYR 27 2HB TYR 27 -2.830 -8.739 0.703 193 HB3 TYR 27 3HB TYR 27 -1.971 -8.071 -0.678 194 HD1 TYR 27 1HD TYR 27 -4.887 -10.178 0.322 195 HD2 TYR 27 2HD TYR 27 -2.815 -8.220 -2.923 196 HE1 TYR 27 1HE TYR 27 -6.833 -10.589 -1.185 197 HE2 TYR 27 2HE TYR 27 -4.737 -8.650 -4.421 198 HH TYR 27 HH TYR 27 -6.808 -9.537 -4.587 199 H LEU 28 H LEU 28 -0.192 -9.302 -2.334 200 HA LEU 28 HA LEU 28 -1.369 -10.963 -4.343 201 HB2 LEU 28 2HB LEU 28 0.858 -9.006 -4.190 202 HB3 LEU 28 3HB LEU 28 1.179 -10.296 -5.335 203 HG LEU 28 HG LEU 28 -1.332 -8.580 -5.337 204 HD11 LEU 28 2HD1 LEU 28 0.706 -7.295 -5.922 205 HD12 LEU 28 3HD1 LEU 28 1.146 -8.506 -7.128 206 HD13 LEU 28 1HD1 LEU 28 -0.320 -7.531 -7.352 207 HD21 LEU 28 1HD2 LEU 28 -0.402 -10.189 -7.721 208 HD22 LEU 28 2HD2 LEU 28 -1.276 -11.041 -6.453 209 HD23 LEU 28 3HD2 LEU 28 -2.034 -9.666 -7.267 210 H ASN 29 H ASN 29 1.720 -11.327 -2.557 211 HA ASN 29 HA ASN 29 2.392 -13.805 -3.821 212 HB2 ASN 29 2HB ASN 29 3.693 -12.015 -2.131 213 HB3 ASN 29 3HB ASN 29 3.476 -13.420 -1.097 214 HD21 ASN 29 1HD2 ASN 29 5.900 -13.490 -1.146 215 HD22 ASN 29 2HD2 ASN 29 6.620 -14.230 -2.574 216 H LEU 30 H LEU 30 0.285 -13.038 -1.150 217 HA LEU 30 HA LEU 30 0.013 -15.647 -0.042 218 HB2 LEU 30 2HB LEU 30 -1.293 -13.015 0.221 219 HB3 LEU 30 3HB LEU 30 -2.459 -14.305 0.329 220 HG LEU 30 HG LEU 30 0.048 -14.005 2.023 221 HD11 LEU 30 2HD1 LEU 30 -1.628 -13.629 3.864 222 HD12 LEU 30 3HD1 LEU 30 -1.622 -12.358 2.632 223 HD13 LEU 30 1HD1 LEU 30 -2.910 -13.585 2.632 224 HD21 LEU 30 1HD2 LEU 30 -0.241 -16.077 2.857 225 HD22 LEU 30 2HD2 LEU 30 -2.000 -15.885 3.013 226 HD23 LEU 30 3HD2 LEU 30 -1.313 -16.420 1.490 227 H VAL 31 H VAL 31 -0.989 -14.521 -3.091 228 HA VAL 31 HA VAL 31 -2.922 -16.790 -3.426 229 HB VAL 31 HB VAL 31 -2.460 -14.215 -4.965 230 HG11 VAL 31 2HG1 VAL 31 -3.038 -15.719 -6.687 231 HG12 VAL 31 3HG1 VAL 31 -4.247 -16.549 -5.683 232 HG13 VAL 31 1HG1 VAL 31 -4.544 -14.893 -6.271 233 HG21 VAL 31 1HG2 VAL 31 -4.020 -14.667 -2.682 234 HG22 VAL 31 2HG2 VAL 31 -4.182 -13.336 -3.827 235 HG23 VAL 31 3HG2 VAL 31 -5.187 -14.792 -3.996 236 H THR 32 H THR 32 0.324 -16.031 -3.888 237 HA THR 32 HA THR 32 0.692 -17.523 -6.385 238 HB THR 32 HB THR 32 2.868 -16.445 -4.554 239 HG1 THR 32 1HG THR 32 1.284 -15.094 -6.482 240 HG21 THR 32 1HG2 THR 32 2.749 -17.461 -7.363 241 HG22 THR 32 2HG2 THR 32 3.590 -15.918 -7.173 242 HG23 THR 32 3HG2 THR 32 4.139 -17.310 -6.252 243 H ARG 33 H ARG 33 3.217 -18.780 -5.527 244 HA ARG 33 HA ARG 33 2.116 -21.048 -3.901 245 HB2 ARG 33 2HB ARG 33 4.137 -21.144 -6.166 246 HB3 ARG 33 3HB ARG 33 3.663 -22.492 -5.120 247 HG2 ARG 33 2HG ARG 33 1.192 -21.789 -5.937 248 HG3 ARG 33 3HG ARG 33 2.105 -21.115 -7.292 249 HD2 ARG 33 2HD ARG 33 3.227 -23.682 -6.903 250 HD3 ARG 33 3HD ARG 33 1.521 -23.932 -6.572 251 HE ARG 33 HE ARG 33 2.809 -23.317 -9.116 252 HH11 ARG 33 2HH2 ARG 33 -0.301 -23.208 -7.509 253 HH12 ARG 33 1HH2 ARG 33 -1.197 -23.232 -9.009 254 HH21 ARG 33 2HH1 ARG 33 1.626 -23.210 -11.002 255 HH22 ARG 33 1HH1 ARG 33 -0.105 -23.261 -10.959 256 H GLN 34 H GLN 34 2.995 -19.028 -2.461 257 HA GLN 34 HA GLN 34 5.773 -19.318 -1.669 258 HB2 GLN 34 2HB GLN 34 5.209 -17.888 0.176 259 HB3 GLN 34 3HB GLN 34 4.431 -17.285 -1.278 260 HG2 GLN 34 2HG GLN 34 2.611 -17.087 0.049 261 HG3 GLN 34 3HG GLN 34 2.365 -18.792 -0.285 262 HE21 GLN 34 1HE2 GLN 34 3.559 -16.427 2.119 263 HE22 GLN 34 2HE2 GLN 34 3.489 -17.594 3.446 264 H ARG 35 H ARG 35 2.825 -21.010 -0.858 265 HA ARG 35 HA ARG 35 3.883 -22.277 1.515 266 HB2 ARG 35 2HB ARG 35 1.384 -21.721 0.780 267 HB3 ARG 35 3HB ARG 35 1.451 -23.315 0.016 268 HG2 ARG 35 2HG ARG 35 1.870 -24.387 2.155 269 HG3 ARG 35 3HG ARG 35 2.220 -22.838 2.927 270 HD2 ARG 35 2HD ARG 35 -0.437 -22.676 1.810 271 HD3 ARG 35 3HD ARG 35 -0.300 -24.211 2.684 272 HE ARG 35 HE ARG 35 0.802 -22.053 4.231 273 HH11 ARG 35 2HH2 ARG 35 -2.347 -23.252 3.285 274 HH12 ARG 35 1HH2 ARG 35 -3.130 -22.708 4.747 275 HH21 ARG 35 2HH1 ARG 35 -0.217 -21.335 6.073 276 HH22 ARG 35 1HH1 ARG 35 -1.919 -21.607 6.287 277 H TYR 36 H TYR 36 3.970 -24.600 1.743 278 HA TYR 36 HA TYR 36 4.900 -26.141 -0.623 279 HB2 TYR 36 2HB TYR 36 6.525 -25.200 1.707 280 HB3 TYR 36 3HB TYR 36 6.717 -26.891 1.284 281 HD1 TYR 36 1HD TYR 36 7.076 -27.444 -1.245 282 HD2 TYR 36 2HD TYR 36 7.887 -23.610 0.551 283 HE1 TYR 36 1HE TYR 36 8.639 -26.913 -3.107 284 HE2 TYR 36 2HE TYR 36 9.477 -23.087 -1.303 285 HH TYR 36 HH TYR 36 9.931 -25.261 -4.079 286 HN1 NH2 37 2HN NH2 37 3.576 -28.010 2.759 287 HN2 NH2 37 1HN NH2 37 4.487 -26.525 3.019 Start of MODEL 4 1 H1 TYR 1 1H TYR 1 -13.279 -1.510 2.314 2 H2 TYR 1 2H TYR 1 -12.264 -2.802 2.544 3 H3 TYR 1 3H TYR 1 -11.648 -1.352 2.093 4 HA TYR 1 HA TYR 1 -13.498 -2.910 0.443 5 HB2 TYR 1 2HB TYR 1 -11.980 -0.322 0.090 6 HB3 TYR 1 3HB TYR 1 -12.320 -1.306 -1.314 7 HD1 TYR 1 1HD TYR 1 -14.714 -1.933 -1.905 8 HD2 TYR 1 2HD TYR 1 -13.733 1.044 1.076 9 HE1 TYR 1 1HE TYR 1 -17.002 -1.009 -2.080 10 HE2 TYR 1 2HE TYR 1 -16.055 1.941 0.908 11 HH TYR 1 HH TYR 1 -18.219 1.124 -1.618 12 HA PRO 2 HA PRO 2 -9.979 -5.392 -0.740 13 HB2 PRO 2 2HB PRO 2 -10.639 -6.056 -3.348 14 HB3 PRO 2 3HB PRO 2 -11.403 -6.787 -1.911 15 HG2 PRO 2 2HG PRO 2 -12.492 -4.739 -3.796 16 HG3 PRO 2 3HG PRO 2 -13.359 -5.941 -2.794 17 HD2 PRO 2 2HD PRO 2 -12.934 -3.175 -2.264 18 HD3 PRO 2 3HD PRO 2 -13.669 -4.372 -1.154 19 H ALA 3 H ALA 3 -8.358 -5.572 -2.544 20 HA ALA 3 HA ALA 3 -6.621 -4.741 -3.736 21 HB1 ALA 3 2HB ALA 3 -7.076 -3.358 -5.467 22 HB2 ALA 3 3HB ALA 3 -8.748 -3.312 -4.884 23 HB3 ALA 3 1HB ALA 3 -7.617 -2.051 -4.387 24 H LYS 4 H LYS 4 -4.873 -3.041 -3.483 25 HA LYS 4 HA LYS 4 -4.084 -2.689 -0.878 26 HB2 LYS 4 2HB LYS 4 -2.700 -2.376 -2.960 27 HB3 LYS 4 3HB LYS 4 -3.372 -0.757 -3.102 28 HG2 LYS 4 2HG LYS 4 -2.545 -0.495 -0.572 29 HG3 LYS 4 3HG LYS 4 -1.567 -1.893 -0.929 30 HD2 LYS 4 2HD LYS 4 -0.082 -0.170 -1.507 31 HD3 LYS 4 3HD LYS 4 -0.838 -0.482 -3.077 32 HE2 LYS 4 2HE LYS 4 -1.021 1.865 -2.875 33 HE3 LYS 4 3HE LYS 4 -2.607 1.271 -2.385 34 HZ1 LYS 4 2HZ LYS 4 -0.601 2.602 -0.823 35 HZ2 LYS 4 3HZ LYS 4 -2.191 2.609 -0.703 36 HZ3 LYS 4 1HZ LYS 4 -1.352 1.329 -0.031 37 HA PRO 5 HA PRO 5 -7.266 0.419 0.013 38 HB2 PRO 5 2HB PRO 5 -7.386 0.057 2.772 39 HB3 PRO 5 3HB PRO 5 -8.283 -0.894 1.562 40 HG2 PRO 5 2HG PRO 5 -5.921 -1.724 3.166 41 HG3 PRO 5 3HG PRO 5 -7.160 -2.718 2.359 42 HD2 PRO 5 2HD PRO 5 -4.506 -2.135 1.430 43 HD3 PRO 5 3HD PRO 5 -5.776 -3.033 0.598 44 H GLU 6 H GLU 6 -7.266 2.529 1.074 45 HA GLU 6 HA GLU 6 -4.777 3.435 2.337 46 HB2 GLU 6 2HB GLU 6 -5.599 5.068 -0.049 47 HB3 GLU 6 3HB GLU 6 -4.032 4.882 0.729 48 HG2 GLU 6 2HG GLU 6 -3.780 2.670 -0.295 49 HG3 GLU 6 3HG GLU 6 -5.366 2.800 -1.063 50 H ALA 7 H ALA 7 -5.572 4.501 4.058 51 HA ALA 7 HA ALA 7 -7.540 6.630 3.631 52 HB1 ALA 7 2HB ALA 7 -9.331 5.711 4.552 53 HB2 ALA 7 3HB ALA 7 -8.530 4.143 4.397 54 HB3 ALA 7 1HB ALA 7 -8.440 5.037 5.924 55 HA PRO 8 HA PRO 8 -4.240 7.711 6.618 56 HB2 PRO 8 2HB PRO 8 -3.927 10.341 5.788 57 HB3 PRO 8 3HB PRO 8 -3.024 8.938 5.161 58 HG2 PRO 8 2HG PRO 8 -5.242 10.464 3.876 59 HG3 PRO 8 3HG PRO 8 -3.952 9.484 3.118 60 HD2 PRO 8 2HD PRO 8 -6.667 8.735 3.599 61 HD3 PRO 8 3HD PRO 8 -5.355 7.676 3.007 62 H GLY 9 H GLY 9 -4.607 8.530 8.534 63 HA2 GLY 9 2HA GLY 9 -7.050 10.183 9.095 64 HA3 GLY 9 3HA GLY 9 -6.480 8.882 10.150 65 H GLU 10 H GLU 10 -5.920 9.981 11.949 66 HA GLU 10 HA GLU 10 -4.020 12.275 11.789 67 HB2 GLU 10 2HB GLU 10 -6.423 11.680 13.438 68 HB3 GLU 10 3HB GLU 10 -5.077 12.310 14.367 69 HG2 GLU 10 2HG GLU 10 -6.113 13.625 11.829 70 HG3 GLU 10 3HG GLU 10 -6.624 14.066 13.458 71 H ASP 11 H ASP 11 -3.281 9.457 11.599 72 HA ASP 11 HA ASP 11 -1.094 9.494 13.516 73 HB2 ASP 11 2HB ASP 11 -3.226 8.418 14.658 74 HB3 ASP 11 3HB ASP 11 -2.825 7.009 13.704 75 H ALA 12 H ALA 12 -0.275 9.791 11.249 76 HA ALA 12 HA ALA 12 0.838 7.311 10.354 77 HB1 ALA 12 2HB ALA 12 -0.326 6.811 8.487 78 HB2 ALA 12 3HB ALA 12 -1.619 7.781 9.177 79 HB3 ALA 12 1HB ALA 12 -0.510 8.508 7.997 80 H SER 13 H SER 13 2.810 7.707 9.668 81 HA SER 13 HA SER 13 3.599 10.457 8.790 82 HB2 SER 13 2HB SER 13 4.692 8.809 10.888 83 HB3 SER 13 3HB SER 13 5.886 8.874 9.594 84 HG SER 13 HG SER 13 4.792 10.949 11.109 85 H ALA 14 H ALA 14 5.888 10.124 7.583 86 HA ALA 14 HA ALA 14 5.396 8.925 5.061 87 HB1 ALA 14 2HB ALA 14 8.249 9.152 5.777 88 HB2 ALA 14 3HB ALA 14 7.313 9.980 4.519 89 HB3 ALA 14 1HB ALA 14 7.331 10.619 6.165 90 H GLU 15 H GLU 15 6.392 7.439 8.022 91 HA GLU 15 HA GLU 15 7.601 5.062 6.831 92 HB2 GLU 15 2HB GLU 15 8.065 6.178 9.188 93 HB3 GLU 15 3HB GLU 15 6.649 5.268 9.694 94 HG2 GLU 15 2HG GLU 15 8.098 3.558 10.060 95 HG3 GLU 15 3HG GLU 15 7.997 3.296 8.330 96 H GLU 16 H GLU 16 4.506 5.795 8.521 97 HA GLU 16 HA GLU 16 3.295 3.249 8.517 98 HB2 GLU 16 2HB GLU 16 2.426 6.075 8.680 99 HB3 GLU 16 3HB GLU 16 1.233 5.073 7.922 100 HG2 GLU 16 2HG GLU 16 2.391 3.838 10.379 101 HG3 GLU 16 3HG GLU 16 1.699 5.407 10.682 102 H LEU 17 H LEU 17 3.746 5.505 5.879 103 HA LEU 17 HA LEU 17 2.140 4.119 3.971 104 HB2 LEU 17 2HB LEU 17 3.611 6.485 4.028 105 HB3 LEU 17 3HB LEU 17 4.594 5.500 2.955 106 HG LEU 17 HG LEU 17 2.694 5.144 1.458 107 HD11 LEU 17 2HD1 LEU 17 0.564 6.648 2.030 108 HD12 LEU 17 3HD1 LEU 17 0.723 5.012 2.643 109 HD13 LEU 17 1HD1 LEU 17 1.114 6.385 3.700 110 HD21 LEU 17 1HD2 LEU 17 2.212 7.860 1.256 111 HD22 LEU 17 2HD2 LEU 17 3.706 7.832 2.194 112 HD23 LEU 17 3HD2 LEU 17 3.631 7.014 0.628 113 H SER 18 H SER 18 5.661 3.857 4.595 114 HA SER 18 HA SER 18 6.155 1.707 2.745 115 HB2 SER 18 2HB SER 18 7.632 3.196 4.709 116 HB3 SER 18 3HB SER 18 7.822 1.479 5.092 117 HG SER 18 HG SER 18 9.357 2.132 3.633 118 H ARG 19 H ARG 19 4.957 1.767 6.103 119 HA ARG 19 HA ARG 19 4.917 -1.108 6.455 120 HB2 ARG 19 2HB ARG 19 4.718 0.763 8.245 121 HB3 ARG 19 3HB ARG 19 3.029 0.884 7.771 122 HG2 ARG 19 2HG ARG 19 2.747 -0.622 9.452 123 HG3 ARG 19 3HG ARG 19 3.112 -1.792 8.186 124 HD2 ARG 19 2HD ARG 19 5.569 -1.604 8.879 125 HD3 ARG 19 3HD ARG 19 5.000 -0.638 10.257 126 HE ARG 19 HE ARG 19 3.694 -3.244 9.876 127 HH11 ARG 19 2HH2 ARG 19 6.208 -1.552 11.604 128 HH12 ARG 19 1HH2 ARG 19 6.344 -2.728 12.870 129 HH21 ARG 19 2HH1 ARG 19 3.868 -4.787 11.491 130 HH22 ARG 19 1HH1 ARG 19 4.999 -4.548 12.796 131 H TYR 20 H TYR 20 2.773 1.065 4.778 132 HA TYR 20 HA TYR 20 0.572 -0.868 4.585 133 HB2 TYR 20 2HB TYR 20 0.595 1.781 4.863 134 HB3 TYR 20 3HB TYR 20 0.652 1.779 3.116 135 HD1 TYR 20 2HD TYR 20 -1.227 -0.854 2.885 136 HD2 TYR 20 1HD TYR 20 -1.445 2.877 5.070 137 HE1 TYR 20 2HE TYR 20 -3.632 -1.135 3.121 138 HE2 TYR 20 1HE TYR 20 -3.916 2.613 5.223 139 HH TYR 20 HH TYR 20 -5.477 -0.380 4.528 140 H TYR 21 H TYR 21 2.672 0.918 2.308 141 HA TYR 21 HA TYR 21 1.909 -0.333 -0.126 142 HB2 TYR 21 2HB TYR 21 4.198 1.285 0.907 143 HB3 TYR 21 3HB TYR 21 4.576 0.268 -0.455 144 HD1 TYR 21 1HD TYR 21 2.290 3.001 0.687 145 HD2 TYR 21 2HD TYR 21 3.856 0.763 -2.650 146 HE1 TYR 21 1HE TYR 21 1.316 4.681 -0.914 147 HE2 TYR 21 2HE TYR 21 2.874 2.413 -4.227 148 HH TYR 21 HH TYR 21 0.925 4.124 -4.197 149 H ALA 22 H ALA 22 4.061 -1.453 2.452 150 HA ALA 22 HA ALA 22 4.942 -3.791 0.940 151 HB1 ALA 22 2HB ALA 22 6.332 -2.457 2.589 152 HB2 ALA 22 3HB ALA 22 5.355 -3.187 3.885 153 HB3 ALA 22 1HB ALA 22 6.339 -4.210 2.808 154 H SER 23 H SER 23 1.974 -3.167 2.152 155 HA SER 23 HA SER 23 1.470 -5.859 3.304 156 HB2 SER 23 2HB SER 23 0.567 -3.459 4.132 157 HB3 SER 23 3HB SER 23 -0.709 -3.833 2.959 158 HG SER 23 HG SER 23 -1.456 -4.994 4.568 159 H LEU 24 H LEU 24 0.823 -3.911 0.422 160 HA LEU 24 HA LEU 24 -1.124 -5.704 -0.770 161 HB2 LEU 24 2HB LEU 24 -1.318 -3.857 -1.964 162 HB3 LEU 24 3HB LEU 24 0.265 -3.243 -1.499 163 HG LEU 24 HG LEU 24 1.259 -4.689 -3.351 164 HD11 LEU 24 2HD1 LEU 24 -0.789 -6.201 -3.643 165 HD12 LEU 24 3HD1 LEU 24 -1.618 -4.816 -4.354 166 HD13 LEU 24 1HD1 LEU 24 -0.159 -5.483 -5.126 167 HD21 LEU 24 1HD2 LEU 24 0.899 -2.259 -3.510 168 HD22 LEU 24 2HD2 LEU 24 0.802 -3.101 -5.057 169 HD23 LEU 24 3HD2 LEU 24 -0.691 -2.565 -4.251 170 H ARG 25 H ARG 25 2.402 -5.279 -1.230 171 HA ARG 25 HA ARG 25 2.752 -7.359 -3.059 172 HB2 ARG 25 2HB ARG 25 4.435 -5.509 -1.862 173 HB3 ARG 25 3HB ARG 25 5.007 -7.020 -1.144 174 HG2 ARG 25 2HG ARG 25 5.119 -7.973 -3.512 175 HG3 ARG 25 3HG ARG 25 4.746 -6.340 -4.101 176 HD2 ARG 25 2HD ARG 25 6.790 -5.547 -2.779 177 HD3 ARG 25 3HD ARG 25 7.204 -7.246 -2.544 178 HE ARG 25 HE ARG 25 7.509 -5.644 -4.946 179 HH11 ARG 25 2HH2 ARG 25 7.010 -8.952 -3.979 180 HH12 ARG 25 1HH2 ARG 25 7.686 -9.614 -5.455 181 HH21 ARG 25 2HH1 ARG 25 8.408 -6.521 -6.809 182 HH22 ARG 25 1HH1 ARG 25 8.468 -8.250 -7.013 183 H HIS 26 H HIS 26 2.101 -7.624 0.238 184 HA HIS 26 HA HIS 26 3.033 -10.329 0.670 185 HB2 HIS 26 2HB HIS 26 2.666 -8.368 2.386 186 HB3 HIS 26 3HB HIS 26 0.974 -8.840 2.342 187 HD1 HIS 26 1HD HIS 26 0.765 -9.958 4.666 188 HD2 HIS 26 2HD HIS 26 4.069 -11.250 2.406 189 HE1 HIS 26 1HE HIS 26 1.823 -11.924 5.948 190 H TYR 27 H TYR 27 -0.289 -8.882 0.546 191 HA TYR 27 HA TYR 27 -1.713 -11.309 0.207 192 HB2 TYR 27 2HB TYR 27 -3.137 -9.626 0.749 193 HB3 TYR 27 3HB TYR 27 -2.239 -8.412 -0.147 194 HD1 TYR 27 1HD TYR 27 -4.322 -11.494 -0.892 195 HD2 TYR 27 2HD TYR 27 -3.130 -7.522 -2.085 196 HE1 TYR 27 1HE TYR 27 -5.893 -11.604 -2.805 197 HE2 TYR 27 2HE TYR 27 -4.712 -7.638 -4.012 198 HH TYR 27 HH TYR 27 -7.075 -10.169 -4.353 199 H LEU 28 H LEU 28 -0.299 -9.145 -2.281 200 HA LEU 28 HA LEU 28 -1.293 -10.539 -4.551 201 HB2 LEU 28 2HB LEU 28 -0.302 -8.771 -5.478 202 HB3 LEU 28 3HB LEU 28 0.478 -8.392 -3.979 203 HG LEU 28 HG LEU 28 2.372 -9.969 -4.638 204 HD11 LEU 28 2HD1 LEU 28 0.712 -10.015 -7.151 205 HD12 LEU 28 3HD1 LEU 28 2.479 -9.969 -7.323 206 HD13 LEU 28 1HD1 LEU 28 1.726 -11.283 -6.438 207 HD21 LEU 28 1HD2 LEU 28 3.474 -8.160 -5.125 208 HD22 LEU 28 2HD2 LEU 28 2.624 -7.883 -6.646 209 HD23 LEU 28 3HD2 LEU 28 1.955 -7.247 -5.146 210 H ASN 29 H ASN 29 1.523 -11.231 -2.491 211 HA ASN 29 HA ASN 29 2.480 -13.444 -4.111 212 HB2 ASN 29 2HB ASN 29 3.397 -11.984 -1.811 213 HB3 ASN 29 3HB ASN 29 3.263 -13.656 -1.319 214 HD21 ASN 29 1HD2 ASN 29 5.385 -11.504 -2.519 215 HD22 ASN 29 2HD2 ASN 29 6.402 -12.651 -3.435 216 H LEU 30 H LEU 30 -0.040 -13.073 -1.714 217 HA LEU 30 HA LEU 30 -0.243 -15.867 -1.034 218 HB2 LEU 30 2HB LEU 30 -1.577 -13.377 -0.344 219 HB3 LEU 30 3HB LEU 30 -2.798 -14.589 -0.685 220 HG LEU 30 HG LEU 30 -0.499 -14.754 1.284 221 HD11 LEU 30 2HD1 LEU 30 -2.768 -13.282 1.594 222 HD12 LEU 30 3HD1 LEU 30 -3.353 -14.821 2.208 223 HD13 LEU 30 1HD1 LEU 30 -1.918 -14.061 2.935 224 HD21 LEU 30 1HD2 LEU 30 -1.073 -16.907 1.886 225 HD22 LEU 30 2HD2 LEU 30 -2.771 -16.746 1.367 226 HD23 LEU 30 3HD2 LEU 30 -1.510 -17.005 0.183 227 H VAL 31 H VAL 31 -0.899 -14.259 -3.888 228 HA VAL 31 HA VAL 31 -2.723 -16.425 -4.874 229 HB VAL 31 HB VAL 31 -2.258 -13.584 -5.860 230 HG11 VAL 31 2HG1 VAL 31 -4.365 -14.254 -7.323 231 HG12 VAL 31 3HG1 VAL 31 -2.727 -14.621 -7.871 232 HG13 VAL 31 1HG1 VAL 31 -3.716 -15.896 -7.135 233 HG21 VAL 31 1HG2 VAL 31 -3.680 -13.775 -3.823 234 HG22 VAL 31 2HG2 VAL 31 -4.587 -13.215 -5.222 235 HG23 VAL 31 3HG2 VAL 31 -4.738 -14.911 -4.686 236 H THR 32 H THR 32 0.494 -15.637 -4.742 237 HA THR 32 HA THR 32 1.093 -16.909 -7.357 238 HB THR 32 HB THR 32 2.923 -14.799 -6.221 239 HG1 THR 32 1HG THR 32 0.822 -13.847 -6.498 240 HG21 THR 32 1HG2 THR 32 2.621 -14.814 -9.111 241 HG22 THR 32 2HG2 THR 32 4.057 -15.193 -8.147 242 HG23 THR 32 3HG2 THR 32 2.899 -16.467 -8.587 243 H ARG 33 H ARG 33 3.847 -17.209 -6.986 244 HA ARG 33 HA ARG 33 5.242 -18.852 -6.201 245 HB2 ARG 33 2HB ARG 33 5.305 -16.854 -4.571 246 HB3 ARG 33 3HB ARG 33 4.429 -17.877 -3.442 247 HG2 ARG 33 2HG ARG 33 6.256 -19.162 -2.970 248 HG3 ARG 33 3HG ARG 33 6.797 -19.231 -4.648 249 HD2 ARG 33 2HD ARG 33 7.053 -16.701 -3.003 250 HD3 ARG 33 3HD ARG 33 8.288 -17.976 -2.966 251 HE ARG 33 HE ARG 33 7.974 -17.591 -5.640 252 HH11 ARG 33 2HH2 ARG 33 8.655 -15.372 -3.086 253 HH12 ARG 33 1HH2 ARG 33 9.680 -14.331 -4.057 254 HH21 ARG 33 2HH1 ARG 33 9.232 -16.215 -6.932 255 HH22 ARG 33 1HH1 ARG 33 9.854 -14.748 -6.234 256 H GLN 34 H GLN 34 2.797 -19.899 -6.776 257 HA GLN 34 HA GLN 34 2.444 -22.157 -4.816 258 HB2 GLN 34 2HB GLN 34 0.376 -20.644 -6.462 259 HB3 GLN 34 3HB GLN 34 0.045 -22.170 -5.646 260 HG2 GLN 34 2HG GLN 34 1.271 -20.119 -3.866 261 HG3 GLN 34 3HG GLN 34 -0.287 -19.652 -4.542 262 HE21 GLN 34 1HE2 GLN 34 -2.178 -20.630 -3.699 263 HE22 GLN 34 2HE2 GLN 34 -2.038 -21.865 -2.442 264 H ARG 35 H ARG 35 1.799 -21.262 -8.240 265 HA ARG 35 HA ARG 35 2.910 -23.867 -9.089 266 HB2 ARG 35 2HB ARG 35 1.114 -24.203 -10.689 267 HB3 ARG 35 3HB ARG 35 0.448 -24.117 -9.070 268 HG2 ARG 35 2HG ARG 35 0.541 -21.503 -10.564 269 HG3 ARG 35 3HG ARG 35 -0.508 -22.723 -11.253 270 HD2 ARG 35 2HD ARG 35 -0.686 -22.223 -8.287 271 HD3 ARG 35 3HD ARG 35 -1.335 -20.995 -9.385 272 HE ARG 35 HE ARG 35 -2.459 -23.194 -10.430 273 HH11 ARG 35 2HH2 ARG 35 -2.379 -22.170 -7.094 274 HH12 ARG 35 1HH2 ARG 35 -3.936 -22.853 -6.719 275 HH21 ARG 35 2HH1 ARG 35 -4.411 -24.125 -9.929 276 HH22 ARG 35 1HH1 ARG 35 -5.053 -23.987 -8.324 277 H TYR 36 H TYR 36 3.325 -23.903 -11.389 278 HA TYR 36 HA TYR 36 4.280 -21.301 -12.510 279 HB2 TYR 36 2HB TYR 36 5.454 -24.090 -12.477 280 HB3 TYR 36 3HB TYR 36 5.813 -23.018 -13.819 281 HD1 TYR 36 2HD TYR 36 6.563 -20.574 -13.196 282 HD2 TYR 36 1HD TYR 36 6.941 -24.006 -10.619 283 HE1 TYR 36 2HE TYR 36 8.374 -19.418 -11.929 284 HE2 TYR 36 1HE TYR 36 8.756 -22.851 -9.352 285 HH TYR 36 HH TYR 36 9.674 -20.706 -8.943 286 HN1 NH2 37 2HN NH2 37 2.357 -23.864 -15.035 287 HN2 NH2 37 1HN NH2 37 3.239 -24.625 -13.710 Start of MODEL 5 1 H1 TYR 1 1H TYR 1 -3.887 -3.932 -12.063 2 H2 TYR 1 2H TYR 1 -3.817 -2.454 -11.338 3 H3 TYR 1 3H TYR 1 -2.450 -3.379 -11.460 4 HA TYR 1 HA TYR 1 -3.817 -5.077 -10.112 5 HB2 TYR 1 2HB TYR 1 -2.519 -2.573 -8.975 6 HB3 TYR 1 3HB TYR 1 -2.957 -3.965 -8.001 7 HD1 TYR 1 1HD TYR 1 -2.205 -6.346 -9.312 8 HD2 TYR 1 2HD TYR 1 -0.197 -2.513 -9.428 9 HE1 TYR 1 1HE TYR 1 -0.060 -7.471 -9.864 10 HE2 TYR 1 2HE TYR 1 1.936 -3.656 -9.946 11 HH TYR 1 HH TYR 1 3.007 -5.734 -10.008 12 HA PRO 2 HA PRO 2 -7.745 -3.423 -8.804 13 HB2 PRO 2 2HB PRO 2 -8.111 -4.687 -6.351 14 HB3 PRO 2 3HB PRO 2 -8.410 -5.426 -7.947 15 HG2 PRO 2 2HG PRO 2 -6.146 -5.890 -6.070 16 HG3 PRO 2 3HG PRO 2 -6.823 -6.969 -7.324 17 HD2 PRO 2 2HD PRO 2 -4.481 -5.381 -7.483 18 HD3 PRO 2 3HD PRO 2 -5.255 -6.256 -8.833 19 H ALA 3 H ALA 3 -8.661 -1.909 -7.327 20 HA ALA 3 HA ALA 3 -7.027 0.120 -6.307 21 HB1 ALA 3 2HB ALA 3 -9.323 0.578 -6.783 22 HB2 ALA 3 3HB ALA 3 -9.884 -0.686 -5.656 23 HB3 ALA 3 1HB ALA 3 -9.114 0.786 -5.033 24 H LYS 4 H LYS 4 -5.536 -0.040 -4.785 25 HA LYS 4 HA LYS 4 -5.579 -2.074 -2.757 26 HB2 LYS 4 2HB LYS 4 -3.770 0.039 -3.789 27 HB3 LYS 4 3HB LYS 4 -3.595 -0.213 -2.066 28 HG2 LYS 4 2HG LYS 4 -2.572 -2.231 -2.320 29 HG3 LYS 4 3HG LYS 4 -3.742 -2.786 -3.508 30 HD2 LYS 4 2HD LYS 4 -1.684 -2.794 -4.597 31 HD3 LYS 4 3HD LYS 4 -2.570 -1.437 -5.277 32 HE2 LYS 4 2HE LYS 4 -0.453 -1.278 -3.082 33 HE3 LYS 4 3HE LYS 4 -0.132 -1.030 -4.801 34 HZ1 LYS 4 2HZ LYS 4 -1.636 0.892 -4.714 35 HZ2 LYS 4 3HZ LYS 4 -1.830 0.697 -3.095 36 HZ3 LYS 4 1HZ LYS 4 -0.361 1.077 -3.697 37 HA PRO 5 HA PRO 5 -7.603 0.095 0.488 38 HB2 PRO 5 2HB PRO 5 -6.352 -0.919 2.737 39 HB3 PRO 5 3HB PRO 5 -7.536 -1.812 1.744 40 HG2 PRO 5 2HG PRO 5 -4.567 -2.150 1.856 41 HG3 PRO 5 3HG PRO 5 -5.837 -3.337 1.440 42 HD2 PRO 5 2HD PRO 5 -4.190 -1.867 -0.352 43 HD3 PRO 5 3HD PRO 5 -5.602 -2.877 -0.775 44 H GLU 6 H GLU 6 -7.356 2.230 0.951 45 HA GLU 6 HA GLU 6 -4.889 3.227 2.205 46 HB2 GLU 6 2HB GLU 6 -5.891 4.843 -0.119 47 HB3 GLU 6 3HB GLU 6 -4.315 4.829 0.658 48 HG2 GLU 6 2HG GLU 6 -3.828 2.621 -0.416 49 HG3 GLU 6 3HG GLU 6 -5.404 2.691 -1.209 50 H ALA 7 H ALA 7 -5.704 4.150 3.986 51 HA ALA 7 HA ALA 7 -7.754 6.220 3.861 52 HB1 ALA 7 2HB ALA 7 -8.410 3.479 4.879 53 HB2 ALA 7 3HB ALA 7 -9.029 4.878 5.786 54 HB3 ALA 7 1HB ALA 7 -9.424 4.693 4.073 55 HA PRO 8 HA PRO 8 -4.543 6.855 7.095 56 HB2 PRO 8 2HB PRO 8 -4.222 9.579 6.671 57 HB3 PRO 8 3HB PRO 8 -3.298 8.288 5.861 58 HG2 PRO 8 2HG PRO 8 -5.515 9.974 4.777 59 HG3 PRO 8 3HG PRO 8 -4.178 9.165 3.909 60 HD2 PRO 8 2HD PRO 8 -6.873 8.282 4.149 61 HD3 PRO 8 3HD PRO 8 -5.505 7.342 3.486 62 H GLY 9 H GLY 9 -4.948 7.433 9.114 63 HA2 GLY 9 2HA GLY 9 -7.518 8.826 9.806 64 HA3 GLY 9 3HA GLY 9 -6.766 7.555 10.772 65 H GLU 10 H GLU 10 -6.284 8.574 12.644 66 HA GLU 10 HA GLU 10 -4.586 11.033 12.592 67 HB2 GLU 10 2HB GLU 10 -6.880 10.232 14.383 68 HB3 GLU 10 3HB GLU 10 -5.574 11.190 15.058 69 HG2 GLU 10 2HG GLU 10 -6.029 12.608 12.754 70 HG3 GLU 10 3HG GLU 10 -7.641 11.987 13.080 71 H ASP 11 H ASP 11 -3.709 8.228 12.361 72 HA ASP 11 HA ASP 11 -1.602 8.349 14.395 73 HB2 ASP 11 2HB ASP 11 -3.725 7.070 15.299 74 HB3 ASP 11 3HB ASP 11 -3.164 5.750 14.295 75 H ALA 12 H ALA 12 -0.855 8.886 12.075 76 HA ALA 12 HA ALA 12 0.621 6.600 11.078 77 HB1 ALA 12 2HB ALA 12 -0.322 7.333 8.636 78 HB2 ALA 12 3HB ALA 12 -1.009 6.018 9.606 79 HB3 ALA 12 1HB ALA 12 -1.781 7.614 9.614 80 H SER 13 H SER 13 2.562 7.276 10.630 81 HA SER 13 HA SER 13 3.083 10.121 9.886 82 HB2 SER 13 2HB SER 13 4.332 8.388 11.833 83 HB3 SER 13 3HB SER 13 5.508 8.689 10.564 84 HG SER 13 HG SER 13 4.310 11.008 11.089 85 H ALA 14 H ALA 14 5.414 10.072 8.642 86 HA ALA 14 HA ALA 14 4.974 9.152 6.032 87 HB1 ALA 14 2HB ALA 14 6.986 10.164 5.590 88 HB2 ALA 14 3HB ALA 14 6.721 10.865 7.189 89 HB3 ALA 14 1HB ALA 14 7.797 9.466 7.005 90 H GLU 15 H GLU 15 6.144 7.367 8.775 91 HA GLU 15 HA GLU 15 7.368 5.201 7.271 92 HB2 GLU 15 2HB GLU 15 7.920 6.050 9.689 93 HB3 GLU 15 3HB GLU 15 6.558 5.057 10.194 94 HG2 GLU 15 2HG GLU 15 8.356 3.603 8.339 95 HG3 GLU 15 3HG GLU 15 9.245 4.257 9.698 96 H GLU 16 H GLU 16 4.347 5.515 9.225 97 HA GLU 16 HA GLU 16 3.251 2.955 8.839 98 HB2 GLU 16 2HB GLU 16 2.246 5.647 9.530 99 HB3 GLU 16 3HB GLU 16 1.055 4.698 8.672 100 HG2 GLU 16 2HG GLU 16 2.496 3.324 10.926 101 HG3 GLU 16 3HG GLU 16 1.391 4.606 11.363 102 H LEU 17 H LEU 17 3.304 5.700 6.623 103 HA LEU 17 HA LEU 17 1.684 4.573 4.571 104 HB2 LEU 17 2HB LEU 17 2.980 6.995 5.006 105 HB3 LEU 17 3HB LEU 17 3.991 6.292 3.754 106 HG LEU 17 HG LEU 17 1.970 5.975 2.322 107 HD11 LEU 17 2HD1 LEU 17 0.594 7.238 4.726 108 HD12 LEU 17 3HD1 LEU 17 -0.088 7.396 3.093 109 HD13 LEU 17 1HD1 LEU 17 0.112 5.797 3.808 110 HD21 LEU 17 1HD2 LEU 17 3.442 8.202 2.589 111 HD22 LEU 17 2HD2 LEU 17 2.026 8.132 1.530 112 HD23 LEU 17 3HD2 LEU 17 1.897 8.871 3.141 113 H SER 18 H SER 18 5.209 4.363 5.042 114 HA SER 18 HA SER 18 5.733 2.747 2.673 115 HB2 SER 18 2HB SER 18 7.342 3.080 5.238 116 HB3 SER 18 3HB SER 18 7.885 2.221 3.786 117 HG SER 18 HG SER 18 7.111 4.958 3.904 118 H ARG 19 H ARG 19 5.055 2.029 6.116 119 HA ARG 19 HA ARG 19 5.172 -0.818 5.902 120 HB2 ARG 19 2HB ARG 19 5.107 0.579 8.029 121 HB3 ARG 19 3HB ARG 19 3.392 0.848 7.740 122 HG2 ARG 19 2HG ARG 19 3.624 -0.906 9.348 123 HG3 ARG 19 3HG ARG 19 3.001 -1.632 7.860 124 HD2 ARG 19 2HD ARG 19 5.175 -2.537 7.301 125 HD3 ARG 19 3HD ARG 19 5.959 -1.566 8.569 126 HE ARG 19 HE ARG 19 3.961 -3.269 9.714 127 HH11 ARG 19 2HH2 ARG 19 7.210 -3.332 8.517 128 HH12 ARG 19 1HH2 ARG 19 7.704 -4.719 9.453 129 HH21 ARG 19 2HH1 ARG 19 4.572 -5.043 10.957 130 HH22 ARG 19 1HH1 ARG 19 6.178 -5.692 10.824 131 H TYR 20 H TYR 20 2.488 1.428 5.292 132 HA TYR 20 HA TYR 20 0.486 -0.496 4.690 133 HB2 TYR 20 2HB TYR 20 0.666 2.293 4.832 134 HB3 TYR 20 3HB TYR 20 0.367 2.038 3.143 135 HD1 TYR 20 2HD TYR 20 -1.572 0.059 2.789 136 HD2 TYR 20 1HD TYR 20 -1.165 2.703 6.181 137 HE1 TYR 20 2HE TYR 20 -3.972 -0.238 3.324 138 HE2 TYR 20 1HE TYR 20 -3.603 2.466 6.648 139 HH TYR 20 HH TYR 20 -5.786 1.281 4.423 140 H TYR 21 H TYR 21 2.860 1.139 2.597 141 HA TYR 21 HA TYR 21 2.037 -0.093 0.131 142 HB2 TYR 21 2HB TYR 21 4.231 1.651 1.101 143 HB3 TYR 21 3HB TYR 21 4.715 0.576 -0.191 144 HD1 TYR 21 1HD TYR 21 3.390 0.502 -2.336 145 HD2 TYR 21 2HD TYR 21 2.877 3.606 0.609 146 HE1 TYR 21 1HE TYR 21 2.415 2.009 -4.087 147 HE2 TYR 21 2HE TYR 21 1.912 5.103 -1.130 148 HH TYR 21 HH TYR 21 1.487 5.366 -3.401 149 H ALA 22 H ALA 22 4.425 -1.099 2.589 150 HA ALA 22 HA ALA 22 5.306 -3.410 1.053 151 HB1 ALA 22 2HB ALA 22 5.886 -2.184 3.716 152 HB2 ALA 22 3HB ALA 22 6.202 -3.921 3.549 153 HB3 ALA 22 1HB ALA 22 6.971 -2.773 2.442 154 H SER 23 H SER 23 2.340 -2.930 2.444 155 HA SER 23 HA SER 23 1.962 -5.763 3.271 156 HB2 SER 23 2HB SER 23 0.776 -3.237 3.999 157 HB3 SER 23 3HB SER 23 -0.493 -4.270 3.323 158 HG SER 23 HG SER 23 1.398 -5.091 5.277 159 H LEU 24 H LEU 24 1.388 -3.707 0.492 160 HA LEU 24 HA LEU 24 -0.723 -5.272 -0.656 161 HB2 LEU 24 2HB LEU 24 -0.581 -3.897 -2.483 162 HB3 LEU 24 3HB LEU 24 0.049 -2.889 -1.215 163 HG LEU 24 HG LEU 24 2.401 -3.923 -2.102 164 HD11 LEU 24 2HD1 LEU 24 1.808 -3.592 -4.828 165 HD12 LEU 24 3HD1 LEU 24 2.152 -5.112 -4.006 166 HD13 LEU 24 1HD1 LEU 24 0.482 -4.595 -4.240 167 HD21 LEU 24 1HD2 LEU 24 2.992 -1.955 -2.843 168 HD22 LEU 24 2HD2 LEU 24 1.548 -1.660 -3.789 169 HD23 LEU 24 3HD2 LEU 24 1.526 -1.451 -2.013 170 H ARG 25 H ARG 25 2.793 -5.475 -0.910 171 HA ARG 25 HA ARG 25 2.957 -7.527 -2.869 172 HB2 ARG 25 2HB ARG 25 4.786 -5.887 -1.638 173 HB3 ARG 25 3HB ARG 25 5.107 -7.400 -0.786 174 HG2 ARG 25 2HG ARG 25 5.358 -8.539 -3.015 175 HG3 ARG 25 3HG ARG 25 5.108 -6.975 -3.812 176 HD2 ARG 25 2HD ARG 25 7.170 -6.088 -2.899 177 HD3 ARG 25 3HD ARG 25 7.334 -7.455 -1.799 178 HE ARG 25 HE ARG 25 8.256 -8.732 -3.450 179 HH11 ARG 25 2HH2 ARG 25 6.843 -5.974 -5.082 180 HH12 ARG 25 1HH2 ARG 25 7.564 -6.380 -6.623 181 HH21 ARG 25 2HH1 ARG 25 9.020 -9.296 -5.500 182 HH22 ARG 25 1HH1 ARG 25 8.727 -8.224 -6.842 183 H HIS 26 H HIS 26 2.150 -7.674 0.456 184 HA HIS 26 HA HIS 26 2.648 -10.533 0.780 185 HB2 HIS 26 2HB HIS 26 2.792 -8.691 2.600 186 HB3 HIS 26 3HB HIS 26 1.034 -8.714 2.614 187 HD1 HIS 26 1HD HIS 26 0.689 -9.851 4.982 188 HD2 HIS 26 2HD HIS 26 3.354 -11.866 2.404 189 HE1 HIS 26 1HE HIS 26 1.310 -12.040 6.122 190 H TYR 27 H TYR 27 -0.296 -8.437 0.792 191 HA TYR 27 HA TYR 27 -2.241 -10.463 0.527 192 HB2 TYR 27 2HB TYR 27 -3.256 -8.483 0.947 193 HB3 TYR 27 3HB TYR 27 -2.086 -7.542 0.033 194 HD1 TYR 27 1HD TYR 27 -2.336 -7.094 -2.326 195 HD2 TYR 27 2HD TYR 27 -5.204 -9.563 -0.258 196 HE1 TYR 27 1HE TYR 27 -3.833 -7.037 -4.324 197 HE2 TYR 27 2HE TYR 27 -6.698 -9.495 -2.234 198 HH TYR 27 HH TYR 27 -6.907 -8.825 -4.416 199 H LEU 28 H LEU 28 -0.306 -8.912 -2.060 200 HA LEU 28 HA LEU 28 -1.557 -10.096 -4.282 201 HB2 LEU 28 2HB LEU 28 -0.005 -8.810 -5.228 202 HB3 LEU 28 3HB LEU 28 0.825 -8.641 -3.710 203 HG LEU 28 HG LEU 28 2.120 -10.764 -4.239 204 HD11 LEU 28 2HD1 LEU 28 2.351 -11.155 -6.755 205 HD12 LEU 28 3HD1 LEU 28 0.885 -11.784 -6.021 206 HD13 LEU 28 1HD1 LEU 28 0.812 -10.271 -6.940 207 HD21 LEU 28 1HD2 LEU 28 3.710 -9.332 -4.665 208 HD22 LEU 28 2HD2 LEU 28 3.124 -9.052 -6.312 209 HD23 LEU 28 3HD2 LEU 28 2.532 -8.049 -4.990 210 H ASN 29 H ASN 29 0.926 -11.531 -2.130 211 HA ASN 29 HA ASN 29 1.138 -13.945 -3.702 212 HB2 ASN 29 2HB ASN 29 2.628 -12.746 -1.678 213 HB3 ASN 29 3HB ASN 29 1.846 -14.062 -0.808 214 HD21 ASN 29 1HD2 ASN 29 4.230 -14.642 -0.589 215 HD22 ASN 29 2HD2 ASN 29 4.939 -15.555 -1.917 216 H LEU 30 H LEU 30 -1.089 -12.836 -1.286 217 HA LEU 30 HA LEU 30 -2.250 -15.408 -0.629 218 HB2 LEU 30 2HB LEU 30 -2.591 -12.593 0.102 219 HB3 LEU 30 3HB LEU 30 -4.154 -13.314 -0.217 220 HG LEU 30 HG LEU 30 -2.056 -14.230 1.782 221 HD11 LEU 30 2HD1 LEU 30 -3.957 -12.180 1.968 222 HD12 LEU 30 3HD1 LEU 30 -4.744 -13.541 2.774 223 HD13 LEU 30 1HD1 LEU 30 -3.141 -12.996 3.308 224 HD21 LEU 30 1HD2 LEU 30 -3.086 -16.263 1.164 225 HD22 LEU 30 2HD2 LEU 30 -4.022 -15.753 2.567 226 HD23 LEU 30 3HD2 LEU 30 -4.672 -15.505 0.925 227 H VAL 31 H VAL 31 -2.340 -13.585 -3.480 228 HA VAL 31 HA VAL 31 -4.840 -14.954 -4.413 229 HB VAL 31 HB VAL 31 -3.398 -12.467 -5.382 230 HG11 VAL 31 2HG1 VAL 31 -4.161 -13.394 -7.407 231 HG12 VAL 31 3HG1 VAL 31 -5.671 -13.983 -6.686 232 HG13 VAL 31 1HG1 VAL 31 -5.420 -12.241 -6.952 233 HG21 VAL 31 1HG2 VAL 31 -6.295 -12.348 -4.735 234 HG22 VAL 31 2HG2 VAL 31 -5.260 -12.675 -3.345 235 HG23 VAL 31 3HG2 VAL 31 -4.964 -11.242 -4.326 236 H THR 32 H THR 32 -1.513 -15.313 -4.404 237 HA THR 32 HA THR 32 -1.539 -16.828 -6.964 238 HB THR 32 HB THR 32 0.918 -15.350 -5.989 239 HG1 THR 32 1HG THR 32 0.335 -13.641 -7.203 240 HG21 THR 32 1HG2 THR 32 1.814 -16.328 -7.843 241 HG22 THR 32 2HG2 THR 32 0.235 -16.987 -8.341 242 HG23 THR 32 3HG2 THR 32 0.707 -15.372 -8.835 243 H ARG 33 H ARG 33 1.029 -17.979 -6.650 244 HA ARG 33 HA ARG 33 1.862 -19.963 -5.850 245 HB2 ARG 33 2HB ARG 33 2.403 -17.929 -4.181 246 HB3 ARG 33 3HB ARG 33 1.554 -18.935 -3.026 247 HG2 ARG 33 2HG ARG 33 3.799 -20.019 -4.787 248 HG3 ARG 33 3HG ARG 33 4.158 -19.109 -3.330 249 HD2 ARG 33 2HD ARG 33 3.693 -20.796 -1.939 250 HD3 ARG 33 3HD ARG 33 2.239 -21.266 -2.792 251 HE ARG 33 HE ARG 33 4.544 -21.993 -4.334 252 HH11 ARG 33 2HH2 ARG 33 2.710 -23.004 -1.559 253 HH12 ARG 33 1HH2 ARG 33 3.142 -24.684 -1.689 254 HH21 ARG 33 2HH1 ARG 33 5.107 -24.135 -4.543 255 HH22 ARG 33 1HH1 ARG 33 4.460 -25.332 -3.465 256 H GLN 34 H GLN 34 -0.600 -20.456 -6.572 257 HA GLN 34 HA GLN 34 -1.574 -22.475 -4.659 258 HB2 GLN 34 2HB GLN 34 -3.039 -20.029 -5.617 259 HB3 GLN 34 3HB GLN 34 -3.947 -21.528 -5.729 260 HG2 GLN 34 2HG GLN 34 -2.576 -20.541 -3.198 261 HG3 GLN 34 3HG GLN 34 -4.294 -20.350 -3.566 262 HE21 GLN 34 1HE2 GLN 34 -3.560 -21.667 -1.234 263 HE22 GLN 34 2HE2 GLN 34 -3.945 -23.385 -1.438 264 H ARG 35 H ARG 35 -3.148 -23.893 -5.699 265 HA ARG 35 HA ARG 35 -3.347 -25.670 -7.171 266 HB2 ARG 35 2HB ARG 35 -4.353 -23.222 -8.247 267 HB3 ARG 35 3HB ARG 35 -3.711 -24.107 -9.611 268 HG2 ARG 35 2HG ARG 35 -5.158 -25.909 -9.351 269 HG3 ARG 35 3HG ARG 35 -5.464 -25.583 -7.640 270 HD2 ARG 35 2HD ARG 35 -6.250 -23.371 -9.470 271 HD3 ARG 35 3HD ARG 35 -7.155 -24.873 -9.696 272 HE ARG 35 HE ARG 35 -7.314 -24.702 -7.049 273 HH11 ARG 35 2HH2 ARG 35 -7.944 -22.182 -9.384 274 HH12 ARG 35 1HH2 ARG 35 -9.186 -21.450 -8.401 275 HH21 ARG 35 2HH1 ARG 35 -8.829 -23.689 -5.796 276 HH22 ARG 35 1HH1 ARG 35 -9.632 -22.260 -6.370 277 H TYR 36 H TYR 36 -1.254 -26.451 -6.864 278 HA TYR 36 HA TYR 36 1.009 -25.815 -8.412 279 HB2 TYR 36 2HB TYR 36 0.859 -27.176 -6.270 280 HB3 TYR 36 3HB TYR 36 0.310 -28.537 -7.236 281 HD1 TYR 36 2HD TYR 36 3.133 -26.185 -6.630 282 HD2 TYR 36 1HD TYR 36 1.901 -29.856 -8.521 283 HE1 TYR 36 2HE TYR 36 5.529 -26.791 -7.027 284 HE2 TYR 36 1HE TYR 36 4.280 -30.452 -8.923 285 HH TYR 36 HH TYR 36 6.478 -29.717 -8.796 286 HN1 NH2 37 2HN NH2 37 -0.854 -28.594 -10.747 287 HN2 NH2 37 1HN NH2 37 -1.414 -28.481 -9.058 Start of MODEL 6 1 H1 TYR 1 1H TYR 1 -11.346 2.614 -3.735 2 H2 TYR 1 2H TYR 1 -12.352 1.980 -2.581 3 H3 TYR 1 3H TYR 1 -10.724 1.745 -2.475 4 HA TYR 1 HA TYR 1 -12.645 0.282 -3.946 5 HB2 TYR 1 2HB TYR 1 -10.276 1.524 -5.321 6 HB3 TYR 1 3HB TYR 1 -10.697 -0.117 -5.741 7 HD1 TYR 1 2HD TYR 1 -13.413 -0.507 -6.053 8 HD2 TYR 1 1HD TYR 1 -11.250 3.186 -6.728 9 HE1 TYR 1 2HE TYR 1 -15.197 0.251 -7.553 10 HE2 TYR 1 1HE TYR 1 -13.082 3.940 -8.247 11 HH TYR 1 HH TYR 1 -15.902 1.878 -8.970 12 HA PRO 2 HA PRO 2 -10.130 -2.862 -1.937 13 HB2 PRO 2 2HB PRO 2 -10.467 -5.044 -3.615 14 HB3 PRO 2 3HB PRO 2 -11.693 -4.476 -2.452 15 HG2 PRO 2 2HG PRO 2 -11.634 -4.174 -5.420 16 HG3 PRO 2 3HG PRO 2 -13.033 -4.214 -4.307 17 HD2 PRO 2 2HD PRO 2 -11.772 -1.948 -5.473 18 HD3 PRO 2 3HD PRO 2 -13.059 -1.927 -4.230 19 H ALA 3 H ALA 3 -8.332 -4.420 -2.446 20 HA ALA 3 HA ALA 3 -6.267 -4.947 -3.181 21 HB1 ALA 3 2HB ALA 3 -6.089 -3.430 -5.678 22 HB2 ALA 3 3HB ALA 3 -5.975 -5.180 -5.401 23 HB3 ALA 3 1HB ALA 3 -7.555 -4.412 -5.627 24 H LYS 4 H LYS 4 -4.377 -4.102 -2.450 25 HA LYS 4 HA LYS 4 -3.129 -2.544 -1.233 26 HB2 LYS 4 2HB LYS 4 -2.151 -2.365 -3.403 27 HB3 LYS 4 3HB LYS 4 -3.421 -1.375 -3.997 28 HG2 LYS 4 2HG LYS 4 -2.137 -0.093 -1.666 29 HG3 LYS 4 3HG LYS 4 -0.921 -0.553 -2.823 30 HD2 LYS 4 2HD LYS 4 -1.542 1.010 -4.353 31 HD3 LYS 4 3HD LYS 4 -3.257 0.669 -4.155 32 HE2 LYS 4 2HE LYS 4 -2.752 1.890 -1.766 33 HE3 LYS 4 3HE LYS 4 -1.597 2.727 -2.823 34 HZ1 LYS 4 2HZ LYS 4 -4.513 2.460 -3.070 35 HZ2 LYS 4 3HZ LYS 4 -3.637 3.864 -3.032 36 HZ3 LYS 4 1HZ LYS 4 -3.619 2.904 -4.384 37 HA PRO 5 HA PRO 5 -6.783 0.084 -0.090 38 HB2 PRO 5 2HB PRO 5 -6.990 -0.816 2.534 39 HB3 PRO 5 3HB PRO 5 -7.911 -1.471 1.152 40 HG2 PRO 5 2HG PRO 5 -5.617 -2.691 2.600 41 HG3 PRO 5 3HG PRO 5 -6.894 -3.470 1.623 42 HD2 PRO 5 2HD PRO 5 -4.210 -2.850 0.838 43 HD3 PRO 5 3HD PRO 5 -5.515 -3.518 -0.182 44 H GLU 6 H GLU 6 -6.660 1.873 1.477 45 HA GLU 6 HA GLU 6 -4.615 2.293 3.324 46 HB2 GLU 6 2HB GLU 6 -3.098 2.479 1.415 47 HB3 GLU 6 3HB GLU 6 -4.135 3.677 0.647 48 HG2 GLU 6 2HG GLU 6 -3.380 5.357 2.033 49 HG3 GLU 6 3HG GLU 6 -3.224 4.293 3.436 50 H ALA 7 H ALA 7 -5.198 4.016 4.592 51 HA ALA 7 HA ALA 7 -7.027 6.066 3.567 52 HB1 ALA 7 2HB ALA 7 -8.287 3.934 4.608 53 HB2 ALA 7 3HB ALA 7 -8.008 4.827 6.110 54 HB3 ALA 7 1HB ALA 7 -8.880 5.593 4.768 55 HA PRO 8 HA PRO 8 -3.852 7.673 6.473 56 HB2 PRO 8 2HB PRO 8 -3.387 10.064 5.142 57 HB3 PRO 8 3HB PRO 8 -2.513 8.534 4.872 58 HG2 PRO 8 2HG PRO 8 -4.592 9.824 3.169 59 HG3 PRO 8 3HG PRO 8 -3.308 8.666 2.712 60 HD2 PRO 8 2HD PRO 8 -6.077 8.120 3.170 61 HD3 PRO 8 3HD PRO 8 -4.784 6.921 2.896 62 H GLY 9 H GLY 9 -4.250 8.896 8.158 63 HA2 GLY 9 2HA GLY 9 -6.555 10.802 8.225 64 HA3 GLY 9 3HA GLY 9 -6.339 9.566 9.476 65 H GLU 10 H GLU 10 -5.854 10.841 11.244 66 HA GLU 10 HA GLU 10 -3.808 12.962 10.943 67 HB2 GLU 10 2HB GLU 10 -6.277 13.063 12.124 68 HB3 GLU 10 3HB GLU 10 -5.282 12.673 13.516 69 HG2 GLU 10 2HG GLU 10 -4.925 14.924 13.622 70 HG3 GLU 10 3HG GLU 10 -3.750 14.660 12.347 71 H ASP 11 H ASP 11 -3.193 10.044 11.085 72 HA ASP 11 HA ASP 11 -1.083 10.116 13.110 73 HB2 ASP 11 2HB ASP 11 -3.284 9.276 14.219 74 HB3 ASP 11 3HB ASP 11 -3.072 7.820 13.268 75 H ALA 12 H ALA 12 -0.010 10.164 10.970 76 HA ALA 12 HA ALA 12 1.095 7.649 10.308 77 HB1 ALA 12 2HB ALA 12 -0.417 6.864 8.832 78 HB2 ALA 12 3HB ALA 12 -1.294 8.395 8.746 79 HB3 ALA 12 1HB ALA 12 0.134 8.132 7.720 80 H SER 13 H SER 13 3.015 7.961 9.421 81 HA SER 13 HA SER 13 3.766 10.660 8.374 82 HB2 SER 13 2HB SER 13 4.930 9.088 10.510 83 HB3 SER 13 3HB SER 13 6.107 9.218 9.201 84 HG SER 13 HG SER 13 6.008 10.981 10.789 85 H ALA 14 H ALA 14 6.027 10.249 7.106 86 HA ALA 14 HA ALA 14 5.499 8.890 4.665 87 HB1 ALA 14 2HB ALA 14 8.237 8.981 4.790 88 HB2 ALA 14 3HB ALA 14 7.207 10.350 4.341 89 HB3 ALA 14 1HB ALA 14 7.823 10.205 6.000 90 H GLU 15 H GLU 15 6.532 7.582 7.727 91 HA GLU 15 HA GLU 15 7.638 5.138 6.635 92 HB2 GLU 15 2HB GLU 15 8.238 6.301 8.854 93 HB3 GLU 15 3HB GLU 15 6.773 5.572 9.519 94 HG2 GLU 15 2HG GLU 15 7.646 3.434 9.477 95 HG3 GLU 15 3HG GLU 15 8.520 3.696 7.972 96 H GLU 16 H GLU 16 4.610 5.914 8.418 97 HA GLU 16 HA GLU 16 3.327 3.407 8.428 98 HB2 GLU 16 2HB GLU 16 2.522 6.252 8.620 99 HB3 GLU 16 3HB GLU 16 1.282 5.254 7.927 100 HG2 GLU 16 2HG GLU 16 2.512 4.016 10.336 101 HG3 GLU 16 3HG GLU 16 1.881 5.612 10.654 102 H LEU 17 H LEU 17 3.655 5.741 5.803 103 HA LEU 17 HA LEU 17 1.979 4.391 3.938 104 HB2 LEU 17 2HB LEU 17 3.494 6.754 3.970 105 HB3 LEU 17 3HB LEU 17 4.382 5.771 2.819 106 HG LEU 17 HG LEU 17 2.797 7.064 1.607 107 HD11 LEU 17 2HD1 LEU 17 1.537 4.311 1.778 108 HD12 LEU 17 3HD1 LEU 17 1.548 5.430 0.419 109 HD13 LEU 17 1HD1 LEU 17 3.065 4.654 0.927 110 HD21 LEU 17 1HD2 LEU 17 1.122 7.844 2.963 111 HD22 LEU 17 2HD2 LEU 17 0.231 6.527 2.175 112 HD23 LEU 17 3HD2 LEU 17 0.882 6.296 3.794 113 H SER 18 H SER 18 5.543 4.203 4.300 114 HA SER 18 HA SER 18 5.945 2.039 2.465 115 HB2 SER 18 2HB SER 18 8.134 1.920 3.300 116 HB3 SER 18 3HB SER 18 7.689 3.619 3.492 117 HG SER 18 HG SER 18 7.051 2.944 5.753 118 H ARG 19 H ARG 19 4.910 2.071 5.816 119 HA ARG 19 HA ARG 19 5.151 -0.779 6.296 120 HB2 ARG 19 2HB ARG 19 5.097 1.107 8.005 121 HB3 ARG 19 3HB ARG 19 3.376 1.267 7.693 122 HG2 ARG 19 2HG ARG 19 2.853 -0.390 9.061 123 HG3 ARG 19 3HG ARG 19 3.916 -1.517 8.230 124 HD2 ARG 19 2HD ARG 19 5.177 0.495 10.102 125 HD3 ARG 19 3HD ARG 19 4.276 -0.838 10.804 126 HE ARG 19 HE ARG 19 6.837 -0.999 9.381 127 HH11 ARG 19 2HH2 ARG 19 4.031 -2.837 10.286 128 HH12 ARG 19 1HH2 ARG 19 4.792 -4.398 10.184 129 HH21 ARG 19 2HH1 ARG 19 7.877 -2.958 9.241 130 HH22 ARG 19 1HH1 ARG 19 7.011 -4.434 9.596 131 H TYR 20 H TYR 20 2.721 1.242 4.794 132 HA TYR 20 HA TYR 20 0.661 -0.848 4.812 133 HB2 TYR 20 2HB TYR 20 0.528 1.851 4.939 134 HB3 TYR 20 3HB TYR 20 0.384 1.682 3.206 135 HD1 TYR 20 2HD TYR 20 -1.279 -0.900 3.055 136 HD2 TYR 20 1HD TYR 20 -1.554 2.571 5.602 137 HE1 TYR 20 2HE TYR 20 -3.628 -1.419 3.476 138 HE2 TYR 20 1HE TYR 20 -3.961 2.057 6.005 139 HH TYR 20 HH TYR 20 -5.444 -0.111 5.932 140 H TYR 21 H TYR 21 2.594 0.932 2.370 141 HA TYR 21 HA TYR 21 1.717 -0.392 0.035 142 HB2 TYR 21 2HB TYR 21 4.090 1.181 0.905 143 HB3 TYR 21 3HB TYR 21 4.398 0.093 -0.425 144 HD1 TYR 21 1HD TYR 21 1.420 2.290 0.489 145 HD2 TYR 21 2HD TYR 21 4.409 1.201 -2.439 146 HE1 TYR 21 1HE TYR 21 0.471 3.934 -1.090 147 HE2 TYR 21 2HE TYR 21 3.460 2.857 -4.020 148 HH TYR 21 HH TYR 21 2.025 4.630 -4.214 149 H ALA 22 H ALA 22 3.969 -1.517 2.480 150 HA ALA 22 HA ALA 22 4.787 -3.931 1.078 151 HB1 ALA 22 2HB ALA 22 5.709 -4.397 3.468 152 HB2 ALA 22 3HB ALA 22 6.371 -3.040 2.540 153 HB3 ALA 22 1HB ALA 22 5.193 -2.738 3.833 154 H SER 23 H SER 23 1.780 -3.202 2.237 155 HA SER 23 HA SER 23 1.179 -5.906 3.294 156 HB2 SER 23 2HB SER 23 0.324 -3.578 4.226 157 HB3 SER 23 3HB SER 23 -0.861 -3.710 2.913 158 HG SER 23 HG SER 23 -0.344 -5.748 4.827 159 H LEU 24 H LEU 24 0.644 -3.894 0.427 160 HA LEU 24 HA LEU 24 -1.323 -5.612 -0.819 161 HB2 LEU 24 2HB LEU 24 -1.414 -3.815 -2.055 162 HB3 LEU 24 3HB LEU 24 0.114 -3.189 -1.477 163 HG LEU 24 HG LEU 24 1.250 -4.660 -3.259 164 HD11 LEU 24 2HD1 LEU 24 -0.649 -6.170 -3.821 165 HD12 LEU 24 3HD1 LEU 24 -1.595 -4.780 -4.358 166 HD13 LEU 24 1HD1 LEU 24 -0.120 -5.256 -5.229 167 HD21 LEU 24 1HD2 LEU 24 -0.368 -2.716 -4.780 168 HD22 LEU 24 2HD2 LEU 24 0.532 -2.095 -3.374 169 HD23 LEU 24 3HD2 LEU 24 1.382 -2.951 -4.648 170 H ARG 25 H ARG 25 2.225 -5.364 -1.151 171 HA ARG 25 HA ARG 25 2.541 -7.452 -2.989 172 HB2 ARG 25 2HB ARG 25 4.273 -5.697 -1.871 173 HB3 ARG 25 3HB ARG 25 4.673 -7.123 -0.904 174 HG2 ARG 25 2HG ARG 25 4.872 -8.362 -3.206 175 HG3 ARG 25 3HG ARG 25 4.813 -6.742 -3.919 176 HD2 ARG 25 2HD ARG 25 6.739 -6.511 -1.893 177 HD3 ARG 25 3HD ARG 25 6.989 -8.154 -2.510 178 HE ARG 25 HE ARG 25 6.791 -6.518 -4.769 179 HH11 ARG 25 2HH2 ARG 25 8.951 -6.772 -2.042 180 HH12 ARG 25 1HH2 ARG 25 10.294 -6.012 -2.834 181 HH21 ARG 25 2HH1 ARG 25 8.509 -5.525 -5.809 182 HH22 ARG 25 1HH1 ARG 25 10.035 -5.311 -4.998 183 H HIS 26 H HIS 26 1.775 -7.674 0.313 184 HA HIS 26 HA HIS 26 2.556 -10.423 0.749 185 HB2 HIS 26 2HB HIS 26 2.231 -8.464 2.465 186 HB3 HIS 26 3HB HIS 26 0.517 -8.842 2.359 187 HD1 HIS 26 1HD HIS 26 0.160 -9.941 4.681 188 HD2 HIS 26 2HD HIS 26 3.443 -11.440 2.510 189 HE1 HIS 26 1HE HIS 26 1.053 -11.969 5.979 190 H TYR 27 H TYR 27 -0.677 -8.817 0.499 191 HA TYR 27 HA TYR 27 -2.201 -11.183 0.109 192 HB2 TYR 27 2HB TYR 27 -3.563 -9.436 0.605 193 HB3 TYR 27 3HB TYR 27 -2.592 -8.267 -0.278 194 HD1 TYR 27 1HD TYR 27 -4.677 -11.323 -1.129 195 HD2 TYR 27 2HD TYR 27 -3.524 -7.295 -2.150 196 HE1 TYR 27 1HE TYR 27 -6.128 -11.416 -3.159 197 HE2 TYR 27 2HE TYR 27 -4.995 -7.386 -4.156 198 HH TYR 27 HH TYR 27 -6.125 -8.897 -5.600 199 H LEU 28 H LEU 28 -0.576 -9.104 -2.326 200 HA LEU 28 HA LEU 28 -1.548 -10.460 -4.629 201 HB2 LEU 28 2HB LEU 28 -0.436 -8.741 -5.513 202 HB3 LEU 28 3HB LEU 28 0.310 -8.407 -3.985 203 HG LEU 28 HG LEU 28 2.137 -10.074 -4.574 204 HD11 LEU 28 2HD1 LEU 28 1.578 -11.363 -6.384 205 HD12 LEU 28 3HD1 LEU 28 0.531 -10.128 -7.100 206 HD13 LEU 28 1HD1 LEU 28 2.296 -10.046 -7.289 207 HD21 LEU 28 1HD2 LEU 28 3.335 -8.313 -4.997 208 HD22 LEU 28 2HD2 LEU 28 2.603 -8.020 -6.565 209 HD23 LEU 28 3HD2 LEU 28 1.865 -7.328 -5.120 210 H ASN 29 H ASN 29 1.175 -11.283 -2.473 211 HA ASN 29 HA ASN 29 2.064 -13.520 -4.048 212 HB2 ASN 29 2HB ASN 29 3.014 -12.107 -1.813 213 HB3 ASN 29 3HB ASN 29 2.626 -13.685 -1.157 214 HD21 ASN 29 1HD2 ASN 29 5.250 -12.620 -1.314 215 HD22 ASN 29 2HD2 ASN 29 6.119 -13.610 -2.501 216 H LEU 30 H LEU 30 -0.515 -13.060 -1.761 217 HA LEU 30 HA LEU 30 -0.967 -15.817 -1.117 218 HB2 LEU 30 2HB LEU 30 -2.114 -13.256 -0.409 219 HB3 LEU 30 3HB LEU 30 -3.407 -14.366 -0.835 220 HG LEU 30 HG LEU 30 -1.210 -14.801 1.220 221 HD11 LEU 30 2HD1 LEU 30 -2.516 -13.423 2.451 222 HD12 LEU 30 3HD1 LEU 30 -3.887 -13.535 1.334 223 HD13 LEU 30 1HD1 LEU 30 -3.650 -14.781 2.564 224 HD21 LEU 30 1HD2 LEU 30 -2.084 -16.864 1.787 225 HD22 LEU 30 2HD2 LEU 30 -3.686 -16.535 1.082 226 HD23 LEU 30 3HD2 LEU 30 -2.325 -16.919 0.044 227 H VAL 31 H VAL 31 -1.388 -14.147 -3.986 228 HA VAL 31 HA VAL 31 -3.290 -16.205 -5.044 229 HB VAL 31 HB VAL 31 -2.616 -13.388 -5.980 230 HG11 VAL 31 2HG1 VAL 31 -4.580 -13.812 -7.602 231 HG12 VAL 31 3HG1 VAL 31 -3.009 -14.503 -8.015 232 HG13 VAL 31 1HG1 VAL 31 -4.274 -15.542 -7.321 233 HG21 VAL 31 1HG2 VAL 31 -5.186 -14.621 -4.898 234 HG22 VAL 31 2HG2 VAL 31 -4.136 -13.473 -4.038 235 HG23 VAL 31 3HG2 VAL 31 -4.999 -12.949 -5.481 236 H THR 32 H THR 32 -0.026 -15.614 -4.810 237 HA THR 32 HA THR 32 0.652 -16.280 -7.612 238 HB THR 32 HB THR 32 2.484 -15.588 -5.289 239 HG1 THR 32 1HG THR 32 0.961 -13.908 -5.970 240 HG21 THR 32 1HG2 THR 32 2.992 -16.424 -8.071 241 HG22 THR 32 2HG2 THR 32 3.622 -14.806 -7.753 242 HG23 THR 32 3HG2 THR 32 4.142 -16.152 -6.739 243 H ARG 33 H ARG 33 3.074 -17.534 -5.665 244 HA ARG 33 HA ARG 33 2.825 -20.254 -6.299 245 HB2 ARG 33 2HB ARG 33 4.328 -20.606 -4.313 246 HB3 ARG 33 3HB ARG 33 4.915 -19.378 -5.438 247 HG2 ARG 33 2HG ARG 33 4.237 -17.567 -3.965 248 HG3 ARG 33 3HG ARG 33 3.279 -18.657 -2.964 249 HD2 ARG 33 2HD ARG 33 5.556 -19.887 -2.569 250 HD3 ARG 33 3HD ARG 33 6.254 -18.323 -3.049 251 HE ARG 33 HE ARG 33 4.382 -17.571 -1.224 252 HH11 ARG 33 2HH2 ARG 33 6.871 -20.009 -1.003 253 HH12 ARG 33 1HH2 ARG 33 7.017 -19.893 0.728 254 HH21 ARG 33 2HH1 ARG 33 4.539 -17.475 1.036 255 HH22 ARG 33 1HH1 ARG 33 5.706 -18.476 1.845 256 H GLN 34 H GLN 34 1.137 -18.522 -3.837 257 HA GLN 34 HA GLN 34 0.186 -20.692 -2.183 258 HB2 GLN 34 2HB GLN 34 -0.609 -17.816 -2.722 259 HB3 GLN 34 3HB GLN 34 -1.641 -18.853 -1.743 260 HG2 GLN 34 2HG GLN 34 1.328 -18.502 -1.140 261 HG3 GLN 34 3HG GLN 34 0.109 -17.430 -0.479 262 HE21 GLN 34 1HE2 GLN 34 1.960 -19.740 0.725 263 HE22 GLN 34 2HE2 GLN 34 0.704 -20.486 1.733 264 H ARG 35 H ARG 35 -0.339 -22.273 -3.620 265 HA ARG 35 HA ARG 35 -1.911 -22.336 -5.837 266 HB2 ARG 35 2HB ARG 35 -0.841 -24.336 -4.815 267 HB3 ARG 35 3HB ARG 35 -2.057 -24.323 -3.540 268 HG2 ARG 35 2HG ARG 35 -2.817 -25.957 -5.032 269 HG3 ARG 35 3HG ARG 35 -3.845 -24.588 -5.407 270 HD2 ARG 35 2HD ARG 35 -1.281 -25.156 -6.939 271 HD3 ARG 35 3HD ARG 35 -2.798 -25.963 -7.345 272 HE ARG 35 HE ARG 35 -3.672 -23.476 -7.493 273 HH11 ARG 35 2HH2 ARG 35 -0.760 -24.844 -8.876 274 HH12 ARG 35 1HH2 ARG 35 -0.700 -23.721 -10.198 275 HH21 ARG 35 2HH1 ARG 35 -3.588 -22.045 -9.229 276 HH22 ARG 35 1HH1 ARG 35 -2.272 -22.147 -10.364 277 H TYR 36 H TYR 36 -3.627 -21.150 -6.158 278 HA TYR 36 HA TYR 36 -5.577 -20.421 -4.307 279 HB2 TYR 36 2HB TYR 36 -4.966 -19.389 -6.547 280 HB3 TYR 36 3HB TYR 36 -5.974 -20.610 -7.313 281 HD1 TYR 36 1HD TYR 36 -8.470 -20.693 -6.701 282 HD2 TYR 36 2HD TYR 36 -5.864 -17.470 -5.492 283 HE1 TYR 36 1HE TYR 36 -10.454 -19.245 -6.276 284 HE2 TYR 36 2HE TYR 36 -7.854 -16.018 -5.092 285 HH TYR 36 HH TYR 36 -10.722 -16.491 -6.341 286 HN1 NH2 37 2HN NH2 37 -7.593 -23.302 -3.937 287 HN2 NH2 37 1HN NH2 37 -6.627 -22.063 -3.133 Start of MODEL 7 1 H1 TYR 1 1H TYR 1 -14.627 -4.441 -6.220 2 H2 TYR 1 2H TYR 1 -13.456 -3.956 -5.147 3 H3 TYR 1 3H TYR 1 -14.170 -2.857 -6.132 4 HA TYR 1 HA TYR 1 -13.034 -4.940 -7.635 5 HB2 TYR 1 2HB TYR 1 -11.990 -3.093 -8.841 6 HB3 TYR 1 3HB TYR 1 -13.679 -2.742 -8.549 7 HD1 TYR 1 1HD TYR 1 -14.344 -0.998 -6.825 8 HD2 TYR 1 2HD TYR 1 -10.212 -1.707 -7.923 9 HE1 TYR 1 1HE TYR 1 -13.671 1.076 -5.658 10 HE2 TYR 1 2HE TYR 1 -9.585 0.443 -6.836 11 HH TYR 1 HH TYR 1 -11.900 2.342 -4.927 12 HA PRO 2 HA PRO 2 -9.279 -5.493 -5.324 13 HB2 PRO 2 2HB PRO 2 -7.470 -6.218 -7.275 14 HB3 PRO 2 3HB PRO 2 -8.737 -7.286 -6.613 15 HG2 PRO 2 2HG PRO 2 -8.667 -5.839 -9.240 16 HG3 PRO 2 3HG PRO 2 -9.451 -7.392 -8.828 17 HD2 PRO 2 2HD PRO 2 -10.692 -4.862 -9.046 18 HD3 PRO 2 3HD PRO 2 -11.420 -6.321 -8.314 19 H ALA 3 H ALA 3 -7.929 -4.065 -4.496 20 HA ALA 3 HA ALA 3 -6.053 -2.466 -5.898 21 HB1 ALA 3 2HB ALA 3 -7.676 -0.900 -6.515 22 HB2 ALA 3 3HB ALA 3 -8.665 -1.171 -5.063 23 HB3 ALA 3 1HB ALA 3 -7.162 -0.234 -4.955 24 H LYS 4 H LYS 4 -4.865 -1.054 -4.315 25 HA LYS 4 HA LYS 4 -4.679 -2.309 -1.666 26 HB2 LYS 4 2HB LYS 4 -2.605 -1.918 -2.597 27 HB3 LYS 4 3HB LYS 4 -3.020 -0.311 -3.205 28 HG2 LYS 4 2HG LYS 4 -2.757 0.723 -1.170 29 HG3 LYS 4 3HG LYS 4 -3.037 -0.736 -0.219 30 HD2 LYS 4 2HD LYS 4 -0.902 -1.401 -0.255 31 HD3 LYS 4 3HD LYS 4 -0.602 -0.892 -1.917 32 HE2 LYS 4 2HE LYS 4 -1.030 1.241 0.177 33 HE3 LYS 4 3HE LYS 4 0.493 0.340 0.207 34 HZ1 LYS 4 2HZ LYS 4 -0.578 2.081 -1.921 35 HZ2 LYS 4 3HZ LYS 4 0.840 2.204 -1.152 36 HZ3 LYS 4 1HZ LYS 4 0.676 0.980 -2.223 37 HA PRO 5 HA PRO 5 -7.418 0.932 -0.042 38 HB2 PRO 5 2HB PRO 5 -7.272 0.226 2.633 39 HB3 PRO 5 3HB PRO 5 -8.331 -0.563 1.436 40 HG2 PRO 5 2HG PRO 5 -5.805 -1.587 2.637 41 HG3 PRO 5 3HG PRO 5 -7.187 -2.487 1.975 42 HD2 PRO 5 2HD PRO 5 -4.705 -1.959 0.692 43 HD3 PRO 5 3HD PRO 5 -6.171 -2.648 -0.063 44 H GLU 6 H GLU 6 -6.984 2.996 0.808 45 HA GLU 6 HA GLU 6 -4.518 3.551 2.287 46 HB2 GLU 6 2HB GLU 6 -4.980 5.149 -0.242 47 HB3 GLU 6 3HB GLU 6 -3.540 5.046 0.763 48 HG2 GLU 6 2HG GLU 6 -3.194 2.700 -0.001 49 HG3 GLU 6 3HG GLU 6 -4.592 2.857 -1.075 50 H ALA 7 H ALA 7 -5.253 4.865 3.927 51 HA ALA 7 HA ALA 7 -7.029 7.099 3.418 52 HB1 ALA 7 2HB ALA 7 -8.307 5.588 5.565 53 HB2 ALA 7 3HB ALA 7 -8.995 6.208 4.054 54 HB3 ALA 7 1HB ALA 7 -8.255 4.602 4.097 55 HA PRO 8 HA PRO 8 -5.005 8.557 7.087 56 HB2 PRO 8 2HB PRO 8 -6.866 10.091 8.428 57 HB3 PRO 8 3HB PRO 8 -6.030 10.582 6.929 58 HG2 PRO 8 2HG PRO 8 -8.836 9.598 7.278 59 HG3 PRO 8 3HG PRO 8 -8.175 10.735 6.067 60 HD2 PRO 8 2HD PRO 8 -8.734 7.989 5.698 61 HD3 PRO 8 3HD PRO 8 -7.770 9.015 4.595 62 H GLY 9 H GLY 9 -4.498 7.974 9.080 63 HA2 GLY 9 2HA GLY 9 -5.833 7.330 11.368 64 HA3 GLY 9 3HA GLY 9 -5.799 5.808 10.443 65 H GLU 10 H GLU 10 -4.348 6.289 12.901 66 HA GLU 10 HA GLU 10 -2.253 6.003 13.835 67 HB2 GLU 10 2HB GLU 10 -2.423 4.113 11.488 68 HB3 GLU 10 3HB GLU 10 -1.050 4.051 12.594 69 HG2 GLU 10 2HG GLU 10 -2.283 3.412 14.426 70 HG3 GLU 10 3HG GLU 10 -3.786 4.087 13.828 71 H ASP 11 H ASP 11 -2.153 8.406 12.378 72 HA ASP 11 HA ASP 11 -0.737 9.974 11.504 73 HB2 ASP 11 2HB ASP 11 0.659 9.682 13.400 74 HB3 ASP 11 3HB ASP 11 1.397 8.223 12.751 75 H ALA 12 H ALA 12 -1.753 9.126 9.510 76 HA ALA 12 HA ALA 12 -0.383 7.432 7.712 77 HB1 ALA 12 2HB ALA 12 -2.468 9.527 7.015 78 HB2 ALA 12 3HB ALA 12 -2.046 8.053 6.114 79 HB3 ALA 12 1HB ALA 12 -2.823 7.915 7.695 80 H SER 13 H SER 13 1.683 8.613 8.255 81 HA SER 13 HA SER 13 2.386 10.862 6.489 82 HB2 SER 13 2HB SER 13 3.172 10.178 9.058 83 HB3 SER 13 3HB SER 13 4.517 9.539 8.101 84 HG SER 13 HG SER 13 3.465 12.160 8.114 85 H ALA 14 H ALA 14 4.915 10.456 5.804 86 HA ALA 14 HA ALA 14 4.917 8.713 3.543 87 HB1 ALA 14 2HB ALA 14 7.212 9.971 5.114 88 HB2 ALA 14 3HB ALA 14 7.356 9.229 3.506 89 HB3 ALA 14 1HB ALA 14 6.360 10.679 3.724 90 H GLU 15 H GLU 15 5.626 8.050 6.914 91 HA GLU 15 HA GLU 15 7.071 5.580 6.434 92 HB2 GLU 15 2HB GLU 15 7.068 7.297 8.519 93 HB3 GLU 15 3HB GLU 15 5.802 6.220 9.095 94 HG2 GLU 15 2HG GLU 15 7.851 5.366 9.974 95 HG3 GLU 15 3HG GLU 15 7.386 4.271 8.676 96 H GLU 16 H GLU 16 3.750 6.292 7.696 97 HA GLU 16 HA GLU 16 2.790 3.647 7.957 98 HB2 GLU 16 2HB GLU 16 1.675 6.350 7.735 99 HB3 GLU 16 3HB GLU 16 0.681 5.220 6.860 100 HG2 GLU 16 2HG GLU 16 1.511 4.338 9.610 101 HG3 GLU 16 3HG GLU 16 0.469 5.744 9.529 102 H LEU 17 H LEU 17 3.125 5.684 5.080 103 HA LEU 17 HA LEU 17 1.915 3.944 3.211 104 HB2 LEU 17 2HB LEU 17 3.180 6.430 3.105 105 HB3 LEU 17 3HB LEU 17 4.339 5.394 2.278 106 HG LEU 17 HG LEU 17 2.368 4.533 0.874 107 HD11 LEU 17 2HD1 LEU 17 0.966 7.067 1.795 108 HD12 LEU 17 3HD1 LEU 17 0.332 5.752 0.781 109 HD13 LEU 17 1HD1 LEU 17 0.600 5.492 2.509 110 HD21 LEU 17 1HD2 LEU 17 2.428 6.503 -0.619 111 HD22 LEU 17 2HD2 LEU 17 3.093 7.488 0.698 112 HD23 LEU 17 3HD2 LEU 17 4.042 6.142 0.031 113 H SER 18 H SER 18 5.316 3.932 4.371 114 HA SER 18 HA SER 18 6.203 1.769 2.694 115 HB2 SER 18 2HB SER 18 7.491 3.473 4.307 116 HB3 SER 18 3HB SER 18 7.345 2.130 5.456 117 HG SER 18 HG SER 18 9.198 2.305 3.792 118 H ARG 19 H ARG 19 4.782 1.858 5.968 119 HA ARG 19 HA ARG 19 4.732 -0.969 6.451 120 HB2 ARG 19 2HB ARG 19 4.255 1.130 8.023 121 HB3 ARG 19 3HB ARG 19 2.603 0.922 7.480 122 HG2 ARG 19 2HG ARG 19 2.586 -0.282 9.417 123 HG3 ARG 19 3HG ARG 19 2.880 -1.580 8.269 124 HD2 ARG 19 2HD ARG 19 5.255 -0.164 9.514 125 HD3 ARG 19 3HD ARG 19 4.286 -1.230 10.536 126 HE ARG 19 HE ARG 19 4.889 -2.671 8.187 127 HH11 ARG 19 2HH2 ARG 19 6.602 -1.353 10.911 128 HH12 ARG 19 1HH2 ARG 19 7.827 -2.584 10.933 129 HH21 ARG 19 2HH1 ARG 19 6.457 -4.302 8.232 130 HH22 ARG 19 1HH1 ARG 19 7.719 -4.241 9.428 131 H TYR 20 H TYR 20 2.551 1.104 4.657 132 HA TYR 20 HA TYR 20 0.489 -0.892 4.281 133 HB2 TYR 20 2HB TYR 20 0.661 1.891 4.111 134 HB3 TYR 20 3HB TYR 20 0.487 1.448 2.440 135 HD1 TYR 20 1HD TYR 20 -1.343 -0.967 2.689 136 HD2 TYR 20 2HD TYR 20 -1.346 2.855 4.720 137 HE1 TYR 20 1HE TYR 20 -3.724 -1.238 3.190 138 HE2 TYR 20 2HE TYR 20 -3.778 2.604 5.162 139 HH TYR 20 HH TYR 20 -5.553 -0.318 4.159 140 H TYR 21 H TYR 21 2.869 0.622 2.066 141 HA TYR 21 HA TYR 21 2.236 -0.844 -0.299 142 HB2 TYR 21 2HB TYR 21 4.541 0.780 0.722 143 HB3 TYR 21 3HB TYR 21 4.907 -0.349 -0.554 144 HD1 TYR 21 1HD TYR 21 3.366 -0.369 -2.647 145 HD2 TYR 21 2HD TYR 21 3.741 2.939 0.081 146 HE1 TYR 21 1HE TYR 21 2.598 1.182 -4.440 147 HE2 TYR 21 2HE TYR 21 2.980 4.502 -1.731 148 HH TYR 21 HH TYR 21 1.724 3.433 -4.792 149 H ALA 22 H ALA 22 4.314 -1.671 2.469 150 HA ALA 22 HA ALA 22 5.241 -4.177 1.401 151 HB1 ALA 22 2HB ALA 22 5.894 -4.533 3.808 152 HB2 ALA 22 3HB ALA 22 6.469 -3.010 3.105 153 HB3 ALA 22 1HB ALA 22 5.073 -3.005 4.205 154 H SER 23 H SER 23 2.058 -3.377 2.198 155 HA SER 23 HA SER 23 1.344 -6.074 3.194 156 HB2 SER 23 2HB SER 23 0.365 -3.764 3.975 157 HB3 SER 23 3HB SER 23 -0.640 -3.904 2.518 158 HG SER 23 HG SER 23 -1.461 -4.874 4.537 159 H LEU 24 H LEU 24 1.036 -4.055 0.258 160 HA LEU 24 HA LEU 24 -0.763 -5.776 -1.145 161 HB2 LEU 24 2HB LEU 24 -0.714 -4.177 -2.674 162 HB3 LEU 24 3HB LEU 24 0.397 -3.310 -1.640 163 HG LEU 24 HG LEU 24 2.296 -4.505 -2.917 164 HD11 LEU 24 2HD1 LEU 24 0.386 -6.078 -4.084 165 HD12 LEU 24 3HD1 LEU 24 0.403 -4.767 -5.243 166 HD13 LEU 24 1HD1 LEU 24 1.907 -5.639 -4.880 167 HD21 LEU 24 1HD2 LEU 24 2.256 -2.909 -4.736 168 HD22 LEU 24 2HD2 LEU 24 0.536 -2.562 -4.435 169 HD23 LEU 24 3HD2 LEU 24 1.762 -2.147 -3.214 170 H ARG 25 H ARG 25 2.794 -5.724 -1.049 171 HA ARG 25 HA ARG 25 3.258 -7.966 -2.790 172 HB2 ARG 25 2HB ARG 25 4.855 -6.615 -0.584 173 HB3 ARG 25 3HB ARG 25 5.401 -8.132 -1.271 174 HG2 ARG 25 2HG ARG 25 4.828 -6.547 -3.549 175 HG3 ARG 25 3HG ARG 25 5.531 -5.422 -2.386 176 HD2 ARG 25 2HD ARG 25 7.254 -7.564 -2.128 177 HD3 ARG 25 3HD ARG 25 6.732 -7.766 -3.808 178 HE ARG 25 HE ARG 25 7.512 -5.043 -3.223 179 HH11 ARG 25 2HH2 ARG 25 8.904 -8.161 -3.868 180 HH12 ARG 25 1HH2 ARG 25 10.451 -7.530 -4.372 181 HH21 ARG 25 2HH1 ARG 25 9.516 -4.213 -3.838 182 HH22 ARG 25 1HH1 ARG 25 10.731 -5.296 -4.435 183 H HIS 26 H HIS 26 1.933 -7.925 0.378 184 HA HIS 26 HA HIS 26 2.591 -10.762 0.870 185 HB2 HIS 26 2HB HIS 26 2.536 -8.716 2.598 186 HB3 HIS 26 3HB HIS 26 0.822 -9.109 2.668 187 HD1 HIS 26 1HD HIS 26 0.432 -10.726 4.696 188 HD2 HIS 26 2HD HIS 26 4.149 -11.213 2.761 189 HE1 HIS 26 1HE HIS 26 1.637 -12.610 5.896 190 H TYR 27 H TYR 27 -0.314 -8.655 0.533 191 HA TYR 27 HA TYR 27 -2.292 -10.664 0.300 192 HB2 TYR 27 2HB TYR 27 -3.035 -8.456 0.552 193 HB3 TYR 27 3HB TYR 27 -2.010 -7.853 -0.745 194 HD1 TYR 27 1HD TYR 27 -4.791 -10.397 -0.350 195 HD2 TYR 27 2HD TYR 27 -3.053 -7.246 -2.733 196 HE1 TYR 27 1HE TYR 27 -6.599 -10.669 -2.024 197 HE2 TYR 27 2HE TYR 27 -4.896 -7.501 -4.397 198 HH TYR 27 HH TYR 27 -7.261 -10.114 -4.184 199 H LEU 28 H LEU 28 -0.242 -9.262 -2.317 200 HA LEU 28 HA LEU 28 -1.408 -10.855 -4.385 201 HB2 LEU 28 2HB LEU 28 1.010 -9.142 -4.075 202 HB3 LEU 28 3HB LEU 28 1.254 -10.487 -5.163 203 HG LEU 28 HG LEU 28 -0.939 -8.389 -5.436 204 HD11 LEU 28 2HD1 LEU 28 0.856 -7.251 -6.242 205 HD12 LEU 28 3HD1 LEU 28 1.827 -8.698 -6.544 206 HD13 LEU 28 1HD1 LEU 28 0.575 -8.194 -7.694 207 HD21 LEU 28 1HD2 LEU 28 -0.364 -10.940 -6.971 208 HD22 LEU 28 2HD2 LEU 28 -1.915 -10.299 -6.389 209 HD23 LEU 28 3HD2 LEU 28 -1.138 -9.554 -7.772 210 H ASN 29 H ASN 29 1.391 -11.546 -2.251 211 HA ASN 29 HA ASN 29 1.936 -14.084 -3.490 212 HB2 ASN 29 2HB ASN 29 3.198 -12.468 -1.563 213 HB3 ASN 29 3HB ASN 29 2.762 -13.920 -0.677 214 HD21 ASN 29 1HD2 ASN 29 5.421 -12.799 -1.705 215 HD22 ASN 29 2HD2 ASN 29 6.070 -14.207 -2.569 216 H LEU 30 H LEU 30 -0.285 -13.087 -0.981 217 HA LEU 30 HA LEU 30 -1.015 -15.635 0.011 218 HB2 LEU 30 2HB LEU 30 -1.950 -12.865 0.183 219 HB3 LEU 30 3HB LEU 30 -3.314 -13.960 0.122 220 HG LEU 30 HG LEU 30 -0.987 -14.193 2.077 221 HD11 LEU 30 2HD1 LEU 30 -1.962 -12.384 3.041 222 HD12 LEU 30 3HD1 LEU 30 -3.468 -12.551 2.119 223 HD13 LEU 30 1HD1 LEU 30 -3.212 -13.519 3.574 224 HD21 LEU 30 1HD2 LEU 30 -2.359 -15.783 3.272 225 HD22 LEU 30 2HD2 LEU 30 -3.723 -15.535 2.151 226 HD23 LEU 30 3HD2 LEU 30 -2.246 -16.341 1.603 227 H VAL 31 H VAL 31 -1.536 -14.414 -3.126 228 HA VAL 31 HA VAL 31 -3.648 -16.464 -3.677 229 HB VAL 31 HB VAL 31 -2.866 -13.929 -5.153 230 HG11 VAL 31 2HG1 VAL 31 -4.817 -16.092 -5.968 231 HG12 VAL 31 3HG1 VAL 31 -4.951 -14.413 -6.553 232 HG13 VAL 31 1HG1 VAL 31 -3.506 -15.347 -6.909 233 HG21 VAL 31 1HG2 VAL 31 -4.310 -12.959 -3.747 234 HG22 VAL 31 2HG2 VAL 31 -5.620 -13.889 -4.494 235 HG23 VAL 31 3HG2 VAL 31 -4.821 -14.503 -3.048 236 H THR 32 H THR 32 -0.308 -16.080 -3.859 237 HA THR 32 HA THR 32 0.060 -17.340 -6.482 238 HB THR 32 HB THR 32 2.156 -16.673 -4.388 239 HG1 THR 32 1HG THR 32 2.369 -14.762 -5.385 240 HG21 THR 32 1HG2 THR 32 2.408 -17.982 -6.908 241 HG22 THR 32 2HG2 THR 32 2.918 -16.322 -7.199 242 HG23 THR 32 3HG2 THR 32 3.709 -17.269 -5.926 243 H ARG 33 H ARG 33 2.475 -18.656 -4.544 244 HA ARG 33 HA ARG 33 1.562 -21.349 -4.746 245 HB2 ARG 33 2HB ARG 33 3.924 -20.676 -4.568 246 HB3 ARG 33 3HB ARG 33 3.669 -20.118 -2.906 247 HG2 ARG 33 2HG ARG 33 3.439 -22.294 -2.054 248 HG3 ARG 33 3HG ARG 33 2.948 -22.971 -3.604 249 HD2 ARG 33 2HD ARG 33 4.998 -23.628 -4.061 250 HD3 ARG 33 3HD ARG 33 5.614 -21.986 -3.986 251 HE ARG 33 HE ARG 33 5.988 -24.082 -2.052 252 HH11 ARG 33 2HH2 ARG 33 5.588 -20.620 -2.145 253 HH12 ARG 33 1HH2 ARG 33 6.508 -20.344 -0.686 254 HH21 ARG 33 2HH1 ARG 33 7.217 -23.701 -0.171 255 HH22 ARG 33 1HH1 ARG 33 7.435 -22.089 0.381 256 H GLN 34 H GLN 34 0.862 -18.933 -2.359 257 HA GLN 34 HA GLN 34 0.065 -20.724 -0.235 258 HB2 GLN 34 2HB GLN 34 -0.616 -17.822 -0.851 259 HB3 GLN 34 3HB GLN 34 -1.132 -18.644 0.620 260 HG2 GLN 34 2HG GLN 34 1.783 -18.257 -0.206 261 HG3 GLN 34 3HG GLN 34 0.896 -17.213 0.893 262 HE21 GLN 34 1HE2 GLN 34 2.646 -17.729 2.477 263 HE22 GLN 34 2HE2 GLN 34 2.446 -19.235 3.373 264 H ARG 35 H ARG 35 -1.832 -21.625 0.220 265 HA ARG 35 HA ARG 35 -4.166 -21.163 -1.567 266 HB2 ARG 35 2HB ARG 35 -2.887 -23.851 -0.922 267 HB3 ARG 35 3HB ARG 35 -4.519 -23.658 -1.584 268 HG2 ARG 35 2HG ARG 35 -3.483 -22.331 -3.506 269 HG3 ARG 35 3HG ARG 35 -1.898 -22.855 -2.921 270 HD2 ARG 35 2HD ARG 35 -4.185 -24.692 -3.752 271 HD3 ARG 35 3HD ARG 35 -2.784 -24.266 -4.750 272 HE ARG 35 HE ARG 35 -2.121 -25.420 -2.132 273 HH11 ARG 35 2HH2 ARG 35 -2.712 -26.205 -5.480 274 HH12 ARG 35 1HH2 ARG 35 -1.808 -27.686 -5.430 275 HH21 ARG 35 2HH1 ARG 35 -1.150 -27.387 -1.984 276 HH22 ARG 35 1HH1 ARG 35 -0.961 -28.373 -3.411 277 H TYR 36 H TYR 36 -5.909 -20.811 -0.475 278 HA TYR 36 HA TYR 36 -6.237 -21.822 2.300 279 HB2 TYR 36 2HB TYR 36 -5.691 -19.150 1.503 280 HB3 TYR 36 3HB TYR 36 -7.382 -19.163 1.912 281 HD1 TYR 36 2HD TYR 36 -8.131 -19.719 4.205 282 HD2 TYR 36 1HD TYR 36 -3.954 -19.566 3.160 283 HE1 TYR 36 2HE TYR 36 -7.526 -19.563 6.631 284 HE2 TYR 36 1HE TYR 36 -3.347 -19.383 5.560 285 HH TYR 36 HH TYR 36 -4.208 -18.915 7.651 286 HN1 NH2 37 2HN NH2 37 -9.192 -23.068 0.780 287 HN2 NH2 37 1HN NH2 37 -7.592 -23.566 1.340 Start of MODEL 8 1 H1 TYR 1 1H TYR 1 -12.624 -0.729 0.583 2 H2 TYR 1 2H TYR 1 -12.992 -2.170 1.291 3 H3 TYR 1 3H TYR 1 -11.424 -1.798 0.944 4 HA TYR 1 HA TYR 1 -13.400 -2.930 -0.756 5 HB2 TYR 1 2HB TYR 1 -12.066 -0.352 -1.476 6 HB3 TYR 1 3HB TYR 1 -12.039 -1.599 -2.698 7 HD1 TYR 1 2HD TYR 1 -14.451 0.185 -0.386 8 HD2 TYR 1 1HD TYR 1 -13.902 -1.924 -4.130 9 HE1 TYR 1 2HE TYR 1 -16.794 0.659 -1.012 10 HE2 TYR 1 1HE TYR 1 -16.256 -1.416 -4.744 11 HH TYR 1 HH TYR 1 -18.553 -0.014 -2.507 12 HA PRO 2 HA PRO 2 -9.739 -5.475 -1.414 13 HB2 PRO 2 2HB PRO 2 -10.176 -6.540 -3.926 14 HB3 PRO 2 3HB PRO 2 -11.061 -7.047 -2.465 15 HG2 PRO 2 2HG PRO 2 -11.969 -5.280 -4.707 16 HG3 PRO 2 3HG PRO 2 -12.920 -6.397 -3.685 17 HD2 PRO 2 2HD PRO 2 -12.667 -3.592 -3.411 18 HD3 PRO 2 3HD PRO 2 -13.399 -4.694 -2.211 19 H ALA 3 H ALA 3 -8.048 -5.901 -3.198 20 HA ALA 3 HA ALA 3 -6.239 -5.201 -4.405 21 HB1 ALA 3 2HB ALA 3 -7.515 -2.519 -4.986 22 HB2 ALA 3 3HB ALA 3 -6.293 -3.404 -5.922 23 HB3 ALA 3 1HB ALA 3 -7.973 -3.978 -5.890 24 H LYS 4 H LYS 4 -4.526 -3.351 -4.240 25 HA LYS 4 HA LYS 4 -3.582 -2.985 -1.655 26 HB2 LYS 4 2HB LYS 4 -2.177 -2.516 -3.501 27 HB3 LYS 4 3HB LYS 4 -3.188 -1.207 -4.078 28 HG2 LYS 4 2HG LYS 4 -2.014 -0.974 -1.284 29 HG3 LYS 4 3HG LYS 4 -0.938 -0.831 -2.661 30 HD2 LYS 4 2HD LYS 4 -2.589 0.944 -3.576 31 HD3 LYS 4 3HD LYS 4 -3.191 1.045 -1.919 32 HE2 LYS 4 2HE LYS 4 -0.286 1.384 -2.754 33 HE3 LYS 4 3HE LYS 4 -1.402 2.729 -2.529 34 HZ1 LYS 4 2HZ LYS 4 -1.328 2.491 -0.222 35 HZ2 LYS 4 3HZ LYS 4 -1.053 0.872 -0.293 36 HZ3 LYS 4 1HZ LYS 4 0.144 1.979 -0.604 37 HA PRO 5 HA PRO 5 -6.834 -0.116 -0.349 38 HB2 PRO 5 2HB PRO 5 -6.663 -0.597 2.375 39 HB3 PRO 5 3HB PRO 5 -7.623 -1.565 1.224 40 HG2 PRO 5 2HG PRO 5 -5.078 -2.292 2.572 41 HG3 PRO 5 3HG PRO 5 -6.333 -3.338 1.846 42 HD2 PRO 5 2HD PRO 5 -3.815 -2.512 0.703 43 HD3 PRO 5 3HD PRO 5 -5.070 -3.537 -0.027 44 H GLU 6 H GLU 6 -6.764 1.876 0.928 45 HA GLU 6 HA GLU 6 -4.475 2.831 2.315 46 HB2 GLU 6 2HB GLU 6 -3.648 2.926 -0.092 47 HB3 GLU 6 3HB GLU 6 -4.972 4.021 -0.463 48 HG2 GLU 6 2HG GLU 6 -3.006 5.344 -0.072 49 HG3 GLU 6 3HG GLU 6 -4.009 5.547 1.365 50 H ALA 7 H ALA 7 -5.132 4.555 3.484 51 HA ALA 7 HA ALA 7 -7.130 6.446 2.722 52 HB1 ALA 7 2HB ALA 7 -8.805 5.871 4.598 53 HB2 ALA 7 3HB ALA 7 -8.879 4.944 3.096 54 HB3 ALA 7 1HB ALA 7 -8.110 4.232 4.534 55 HA PRO 8 HA PRO 8 -4.281 7.707 6.103 56 HB2 PRO 8 2HB PRO 8 -3.613 10.191 5.069 57 HB3 PRO 8 3HB PRO 8 -2.753 8.664 4.742 58 HG2 PRO 8 2HG PRO 8 -4.633 10.177 2.975 59 HG3 PRO 8 3HG PRO 8 -3.302 9.067 2.529 60 HD2 PRO 8 2HD PRO 8 -6.090 8.486 2.603 61 HD3 PRO 8 3HD PRO 8 -4.763 7.310 2.397 62 H GLY 9 H GLY 9 -4.865 8.763 7.837 63 HA2 GLY 9 2HA GLY 9 -7.171 10.688 7.802 64 HA3 GLY 9 3HA GLY 9 -7.004 9.407 9.008 65 H GLU 10 H GLU 10 -6.712 10.562 10.858 66 HA GLU 10 HA GLU 10 -4.713 12.746 10.963 67 HB2 GLU 10 2HB GLU 10 -5.772 13.377 13.048 68 HB3 GLU 10 3HB GLU 10 -6.939 13.291 11.735 69 HG2 GLU 10 2HG GLU 10 -7.852 11.207 12.539 70 HG3 GLU 10 3HG GLU 10 -6.535 10.991 13.693 71 H ASP 11 H ASP 11 -4.147 9.693 10.992 72 HA ASP 11 HA ASP 11 -2.181 9.744 13.187 73 HB2 ASP 11 2HB ASP 11 -4.511 8.871 13.999 74 HB3 ASP 11 3HB ASP 11 -4.125 7.412 13.110 75 H ALA 12 H ALA 12 -1.132 9.930 10.914 76 HA ALA 12 HA ALA 12 0.228 7.465 10.374 77 HB1 ALA 12 2HB ALA 12 -1.506 6.733 8.994 78 HB2 ALA 12 3HB ALA 12 -1.932 8.370 8.454 79 HB3 ALA 12 1HB ALA 12 -0.470 7.570 7.830 80 H SER 13 H SER 13 2.137 7.850 9.350 81 HA SER 13 HA SER 13 2.728 10.579 8.317 82 HB2 SER 13 2HB SER 13 3.937 9.271 10.619 83 HB3 SER 13 3HB SER 13 5.148 9.419 9.354 84 HG SER 13 HG SER 13 4.072 11.727 9.289 85 H ALA 14 H ALA 14 5.075 10.321 7.154 86 HA ALA 14 HA ALA 14 4.807 8.776 4.829 87 HB1 ALA 14 2HB ALA 14 6.332 10.508 4.669 88 HB2 ALA 14 3HB ALA 14 7.057 10.197 6.258 89 HB3 ALA 14 1HB ALA 14 7.444 9.143 4.889 90 H GLU 15 H GLU 15 5.888 7.728 7.991 91 HA GLU 15 HA GLU 15 7.175 5.303 7.103 92 HB2 GLU 15 2HB GLU 15 7.223 6.769 9.454 93 HB3 GLU 15 3HB GLU 15 6.138 5.463 9.906 94 HG2 GLU 15 2HG GLU 15 8.201 4.558 10.445 95 HG3 GLU 15 3HG GLU 15 7.943 3.882 8.838 96 H GLU 16 H GLU 16 3.990 5.958 8.632 97 HA GLU 16 HA GLU 16 2.968 3.302 8.731 98 HB2 GLU 16 2HB GLU 16 1.885 6.069 8.805 99 HB3 GLU 16 3HB GLU 16 0.770 4.911 8.120 100 HG2 GLU 16 2HG GLU 16 2.122 4.038 10.652 101 HG3 GLU 16 3HG GLU 16 1.044 5.413 10.803 102 H LEU 17 H LEU 17 3.167 5.621 6.076 103 HA LEU 17 HA LEU 17 1.736 4.107 4.160 104 HB2 LEU 17 2HB LEU 17 2.988 6.586 4.216 105 HB3 LEU 17 3HB LEU 17 4.082 5.677 3.181 106 HG LEU 17 HG LEU 17 2.190 5.085 1.689 107 HD11 LEU 17 2HD1 LEU 17 0.027 6.485 2.057 108 HD12 LEU 17 3HD1 LEU 17 0.230 5.050 3.040 109 HD13 LEU 17 1HD1 LEU 17 0.574 6.642 3.743 110 HD21 LEU 17 1HD2 LEU 17 1.888 7.292 0.732 111 HD22 LEU 17 2HD2 LEU 17 2.328 8.064 2.275 112 HD23 LEU 17 3HD2 LEU 17 3.543 7.145 1.348 113 H SER 18 H SER 18 5.293 4.085 4.776 114 HA SER 18 HA SER 18 5.910 1.980 2.918 115 HB2 SER 18 2HB SER 18 7.228 3.142 5.356 116 HB3 SER 18 3HB SER 18 7.759 1.539 4.807 117 HG SER 18 HG SER 18 8.885 3.314 3.802 118 H ARG 19 H ARG 19 4.803 1.874 6.319 119 HA ARG 19 HA ARG 19 4.905 -0.985 6.550 120 HB2 ARG 19 2HB ARG 19 4.643 0.844 8.403 121 HB3 ARG 19 3HB ARG 19 2.927 0.816 8.009 122 HG2 ARG 19 2HG ARG 19 3.234 -0.610 9.876 123 HG3 ARG 19 3HG ARG 19 2.920 -1.672 8.504 124 HD2 ARG 19 2HD ARG 19 5.391 -2.064 8.274 125 HD3 ARG 19 3HD ARG 19 5.682 -1.011 9.657 126 HE ARG 19 HE ARG 19 4.788 -3.768 9.653 127 HH11 ARG 19 2HH2 ARG 19 4.773 -0.858 11.598 128 HH12 ARG 19 1HH2 ARG 19 4.419 -1.679 13.083 129 HH21 ARG 19 2HH1 ARG 19 4.370 -4.828 11.556 130 HH22 ARG 19 1HH1 ARG 19 4.178 -3.923 13.045 131 H TYR 20 H TYR 20 2.532 1.098 5.097 132 HA TYR 20 HA TYR 20 0.479 -0.955 4.808 133 HB2 TYR 20 2HB TYR 20 0.533 1.839 4.902 134 HB3 TYR 20 3HB TYR 20 0.243 1.549 3.214 135 HD1 TYR 20 2HD TYR 20 -0.869 0.636 6.664 136 HD2 TYR 20 1HD TYR 20 -1.989 1.068 2.520 137 HE1 TYR 20 2HE TYR 20 -3.268 0.336 7.283 138 HE2 TYR 20 1HE TYR 20 -4.371 0.716 3.149 139 HH TYR 20 HH TYR 20 -5.808 0.948 4.978 140 H TYR 21 H TYR 21 2.529 0.895 2.529 141 HA TYR 21 HA TYR 21 1.798 -0.433 0.115 142 HB2 TYR 21 2HB TYR 21 4.031 1.306 1.079 143 HB3 TYR 21 3HB TYR 21 4.417 0.287 -0.281 144 HD1 TYR 21 1HD TYR 21 2.161 3.014 0.872 145 HD2 TYR 21 2HD TYR 21 3.495 0.630 -2.457 146 HE1 TYR 21 1HE TYR 21 1.119 4.645 -0.718 147 HE2 TYR 21 2HE TYR 21 2.462 2.252 -4.042 148 HH TYR 21 HH TYR 21 1.859 4.981 -3.781 149 H ALA 22 H ALA 22 4.175 -1.333 2.622 150 HA ALA 22 HA ALA 22 5.152 -3.649 1.217 151 HB1 ALA 22 2HB ALA 22 6.282 -4.111 3.321 152 HB2 ALA 22 3HB ALA 22 6.398 -2.386 2.945 153 HB3 ALA 22 1HB ALA 22 5.244 -2.944 4.178 154 H SER 23 H SER 23 2.041 -3.208 2.336 155 HA SER 23 HA SER 23 1.645 -5.981 3.301 156 HB2 SER 23 2HB SER 23 0.591 -3.760 4.242 157 HB3 SER 23 3HB SER 23 -0.552 -3.946 2.901 158 HG SER 23 HG SER 23 -1.227 -5.844 3.739 159 H LEU 24 H LEU 24 1.003 -3.956 0.464 160 HA LEU 24 HA LEU 24 -0.757 -5.745 -0.948 161 HB2 LEU 24 2HB LEU 24 -0.901 -3.828 -2.065 162 HB3 LEU 24 3HB LEU 24 0.596 -3.217 -1.404 163 HG LEU 24 HG LEU 24 1.805 -4.584 -3.243 164 HD11 LEU 24 2HD1 LEU 24 0.472 -4.952 -5.298 165 HD12 LEU 24 3HD1 LEU 24 -0.036 -6.022 -3.988 166 HD13 LEU 24 1HD1 LEU 24 -1.016 -4.605 -4.395 167 HD21 LEU 24 1HD2 LEU 24 0.477 -2.608 -4.852 168 HD22 LEU 24 2HD2 LEU 24 0.799 -1.966 -3.230 169 HD23 LEU 24 3HD2 LEU 24 2.112 -2.641 -4.175 170 H ARG 25 H ARG 25 2.796 -5.357 -0.998 171 HA ARG 25 HA ARG 25 3.355 -7.395 -2.907 172 HB2 ARG 25 2HB ARG 25 4.909 -5.562 -1.843 173 HB3 ARG 25 3HB ARG 25 5.153 -6.726 -0.552 174 HG2 ARG 25 2HG ARG 25 6.956 -7.188 -1.916 175 HG3 ARG 25 3HG ARG 25 5.829 -8.391 -2.507 176 HD2 ARG 25 2HD ARG 25 5.541 -5.824 -3.934 177 HD3 ARG 25 3HD ARG 25 7.207 -6.410 -3.971 178 HE ARG 25 HE ARG 25 5.662 -8.623 -4.649 179 HH11 ARG 25 2HH2 ARG 25 6.109 -5.436 -5.998 180 HH12 ARG 25 1HH2 ARG 25 5.804 -5.935 -7.637 181 HH21 ARG 25 2HH1 ARG 25 5.258 -9.269 -6.776 182 HH22 ARG 25 1HH1 ARG 25 5.311 -8.113 -8.055 183 H HIS 26 H HIS 26 2.304 -7.675 0.355 184 HA HIS 26 HA HIS 26 3.194 -10.451 0.681 185 HB2 HIS 26 2HB HIS 26 2.991 -8.478 2.486 186 HB3 HIS 26 3HB HIS 26 1.331 -9.040 2.595 187 HD1 HIS 26 1HD HIS 26 1.510 -10.196 4.941 188 HD2 HIS 26 2HD HIS 26 4.521 -11.311 2.222 189 HE1 HIS 26 1HE HIS 26 2.853 -12.077 6.049 190 H TYR 27 H TYR 27 0.040 -8.678 0.559 191 HA TYR 27 HA TYR 27 -1.650 -10.940 0.317 192 HB2 TYR 27 2HB TYR 27 -2.676 -8.886 0.764 193 HB3 TYR 27 3HB TYR 27 -1.836 -8.067 -0.547 194 HD1 TYR 27 1HD TYR 27 -4.091 -11.121 -0.320 195 HD2 TYR 27 2HD TYR 27 -3.198 -7.375 -2.270 196 HE1 TYR 27 1HE TYR 27 -5.951 -11.508 -1.920 197 HE2 TYR 27 2HE TYR 27 -5.084 -7.764 -3.855 198 HH TYR 27 HH TYR 27 -6.603 -10.745 -4.257 199 H LEU 28 H LEU 28 0.107 -9.168 -2.294 200 HA LEU 28 HA LEU 28 -1.004 -10.724 -4.404 201 HB2 LEU 28 2HB LEU 28 1.237 -8.827 -4.065 202 HB3 LEU 28 3HB LEU 28 1.620 -10.069 -5.241 203 HG LEU 28 HG LEU 28 -0.911 -8.381 -5.314 204 HD11 LEU 28 2HD1 LEU 28 1.282 -7.126 -5.674 205 HD12 LEU 28 3HD1 LEU 28 1.558 -8.142 -7.093 206 HD13 LEU 28 1HD1 LEU 28 0.139 -7.067 -7.029 207 HD21 LEU 28 1HD2 LEU 28 -0.973 -10.668 -6.510 208 HD22 LEU 28 2HD2 LEU 28 -1.257 -9.263 -7.533 209 HD23 LEU 28 3HD2 LEU 28 0.330 -10.075 -7.539 210 H ASN 29 H ASN 29 1.730 -11.409 -2.285 211 HA ASN 29 HA ASN 29 2.539 -13.845 -3.687 212 HB2 ASN 29 2HB ASN 29 3.589 -12.120 -1.622 213 HB3 ASN 29 3HB ASN 29 3.403 -13.709 -0.904 214 HD21 ASN 29 1HD2 ASN 29 5.894 -12.273 -1.474 215 HD22 ASN 29 2HD2 ASN 29 6.710 -13.381 -2.599 216 H LEU 30 H LEU 30 0.046 -13.052 -1.423 217 HA LEU 30 HA LEU 30 -0.268 -15.703 -0.310 218 HB2 LEU 30 2HB LEU 30 -1.542 -13.084 -0.067 219 HB3 LEU 30 3HB LEU 30 -2.768 -14.318 -0.231 220 HG LEU 30 HG LEU 30 -0.627 -14.016 1.889 221 HD11 LEU 30 2HD1 LEU 30 -2.952 -12.774 1.839 222 HD12 LEU 30 3HD1 LEU 30 -3.596 -14.339 2.360 223 HD13 LEU 30 1HD1 LEU 30 -2.367 -13.505 3.341 224 HD21 LEU 30 1HD2 LEU 30 -2.007 -16.509 1.062 225 HD22 LEU 30 2HD2 LEU 30 -0.570 -16.267 2.073 226 HD23 LEU 30 3HD2 LEU 30 -2.185 -16.137 2.783 227 H VAL 31 H VAL 31 -0.658 -14.716 -3.448 228 HA VAL 31 HA VAL 31 -2.760 -16.779 -4.021 229 HB VAL 31 HB VAL 31 -2.184 -14.188 -5.497 230 HG11 VAL 31 2HG1 VAL 31 -3.176 -16.501 -6.701 231 HG12 VAL 31 3HG1 VAL 31 -4.649 -15.672 -6.230 232 HG13 VAL 31 1HG1 VAL 31 -3.446 -14.845 -7.243 233 HG21 VAL 31 1HG2 VAL 31 -3.453 -13.802 -3.420 234 HG22 VAL 31 2HG2 VAL 31 -4.444 -13.512 -4.852 235 HG23 VAL 31 3HG2 VAL 31 -4.648 -15.019 -3.921 236 H THR 32 H THR 32 -0.894 -15.179 -6.483 237 HA THR 32 HA THR 32 0.107 -17.632 -7.563 238 HB THR 32 HB THR 32 1.000 -14.828 -8.349 239 HG1 THR 32 1HG THR 32 -0.930 -14.383 -8.920 240 HG21 THR 32 1HG2 THR 32 0.816 -17.514 -9.725 241 HG22 THR 32 2HG2 THR 32 0.494 -16.068 -10.683 242 HG23 THR 32 3HG2 THR 32 2.054 -16.237 -9.878 243 H ARG 33 H ARG 33 2.705 -17.270 -8.334 244 HA ARG 33 HA ARG 33 4.886 -17.623 -7.585 245 HB2 ARG 33 2HB ARG 33 3.950 -15.211 -6.052 246 HB3 ARG 33 3HB ARG 33 5.388 -15.969 -5.470 247 HG2 ARG 33 2HG ARG 33 5.435 -15.590 -8.412 248 HG3 ARG 33 3HG ARG 33 5.183 -14.102 -7.500 249 HD2 ARG 33 2HD ARG 33 7.189 -15.084 -5.997 250 HD3 ARG 33 3HD ARG 33 7.546 -15.970 -7.488 251 HE ARG 33 HE ARG 33 7.079 -13.154 -7.963 252 HH11 ARG 33 2HH2 ARG 33 9.570 -15.326 -6.819 253 HH12 ARG 33 1HH2 ARG 33 10.866 -14.184 -7.134 254 HH21 ARG 33 2HH1 ARG 33 8.774 -11.763 -8.426 255 HH22 ARG 33 1HH1 ARG 33 10.427 -12.289 -8.205 256 H GLN 34 H GLN 34 3.098 -19.470 -6.794 257 HA GLN 34 HA GLN 34 4.353 -20.534 -4.304 258 HB2 GLN 34 2HB GLN 34 1.419 -20.304 -5.010 259 HB3 GLN 34 3HB GLN 34 1.989 -21.623 -3.995 260 HG2 GLN 34 2HG GLN 34 3.060 -19.025 -3.079 261 HG3 GLN 34 3HG GLN 34 1.307 -19.017 -3.157 262 HE21 GLN 34 1HE2 GLN 34 3.812 -19.618 -1.018 263 HE22 GLN 34 2HE2 GLN 34 2.950 -20.834 -0.056 264 H ARG 35 H ARG 35 5.810 -21.482 -5.789 265 HA ARG 35 HA ARG 35 5.149 -23.411 -7.802 266 HB2 ARG 35 2HB ARG 35 7.501 -23.096 -5.882 267 HB3 ARG 35 3HB ARG 35 7.333 -24.566 -6.819 268 HG2 ARG 35 2HG ARG 35 8.424 -23.602 -8.487 269 HG3 ARG 35 3HG ARG 35 6.991 -22.631 -8.784 270 HD2 ARG 35 2HD ARG 35 8.761 -21.101 -8.658 271 HD3 ARG 35 3HD ARG 35 7.938 -20.944 -7.095 272 HE ARG 35 HE ARG 35 9.888 -22.817 -6.586 273 HH11 ARG 35 2HH2 ARG 35 10.039 -19.585 -7.870 274 HH12 ARG 35 1HH2 ARG 35 11.666 -19.299 -7.286 275 HH21 ARG 35 2HH1 ARG 35 11.987 -22.414 -5.849 276 HH22 ARG 35 1HH1 ARG 35 12.729 -20.874 -6.148 277 H TYR 36 H TYR 36 4.684 -25.511 -7.742 278 HA TYR 36 HA TYR 36 3.773 -27.471 -7.074 279 HB2 TYR 36 2HB TYR 36 5.775 -27.958 -5.975 280 HB3 TYR 36 3HB TYR 36 5.464 -26.867 -4.650 281 HD1 TYR 36 2HD TYR 36 4.495 -30.140 -6.093 282 HD2 TYR 36 1HD TYR 36 4.167 -27.434 -2.756 283 HE1 TYR 36 2HE TYR 36 3.553 -31.977 -4.697 284 HE2 TYR 36 1HE TYR 36 3.247 -29.279 -1.346 285 HH TYR 36 HH TYR 36 2.678 -32.570 -2.574 286 HN1 NH2 37 2HN NH2 37 0.656 -26.432 -5.871 287 HN2 NH2 37 1HN NH2 37 1.539 -26.960 -7.296 Start of MODEL 9 1 H1 TYR 1 1H TYR 1 -6.077 -3.969 -11.909 2 H2 TYR 1 2H TYR 1 -6.572 -5.347 -12.666 3 H3 TYR 1 3H TYR 1 -7.681 -4.272 -12.072 4 HA TYR 1 HA TYR 1 -7.363 -6.314 -10.712 5 HB2 TYR 1 2HB TYR 1 -4.663 -4.967 -10.485 6 HB3 TYR 1 3HB TYR 1 -5.269 -5.908 -9.142 7 HD1 TYR 1 1HD TYR 1 -6.333 -8.314 -9.829 8 HD2 TYR 1 2HD TYR 1 -3.285 -6.151 -12.014 9 HE1 TYR 1 1HE TYR 1 -5.591 -10.426 -10.900 10 HE2 TYR 1 2HE TYR 1 -2.568 -8.276 -13.084 11 HH TYR 1 HH TYR 1 -3.118 -10.533 -13.428 12 HA PRO 2 HA PRO 2 -9.239 -3.700 -7.682 13 HB2 PRO 2 2HB PRO 2 -9.023 -5.204 -5.356 14 HB3 PRO 2 3HB PRO 2 -10.238 -5.457 -6.639 15 HG2 PRO 2 2HG PRO 2 -7.801 -7.062 -6.036 16 HG3 PRO 2 3HG PRO 2 -9.318 -7.555 -6.841 17 HD2 PRO 2 2HD PRO 2 -6.846 -6.909 -8.057 18 HD3 PRO 2 3HD PRO 2 -8.401 -7.153 -8.903 19 H ALA 3 H ALA 3 -8.522 -1.969 -6.591 20 HA ALA 3 HA ALA 3 -5.701 -1.719 -5.829 21 HB1 ALA 3 2HB ALA 3 -6.115 0.452 -6.231 22 HB2 ALA 3 3HB ALA 3 -7.809 0.088 -6.592 23 HB3 ALA 3 1HB ALA 3 -7.327 0.503 -4.940 24 H LYS 4 H LYS 4 -5.135 -0.934 -3.626 25 HA LYS 4 HA LYS 4 -6.696 -2.408 -1.571 26 HB2 LYS 4 2HB LYS 4 -3.944 -2.261 -2.161 27 HB3 LYS 4 3HB LYS 4 -4.109 -1.300 -0.708 28 HG2 LYS 4 2HG LYS 4 -5.629 -3.650 -0.193 29 HG3 LYS 4 3HG LYS 4 -4.263 -4.235 -1.104 30 HD2 LYS 4 2HD LYS 4 -2.707 -3.577 0.572 31 HD3 LYS 4 3HD LYS 4 -3.782 -2.394 1.278 32 HE2 LYS 4 2HE LYS 4 -4.829 -5.183 1.278 33 HE3 LYS 4 3HE LYS 4 -3.322 -5.000 2.176 34 HZ1 LYS 4 2HZ LYS 4 -5.122 -2.923 2.827 35 HZ2 LYS 4 3HZ LYS 4 -5.856 -4.393 3.056 36 HZ3 LYS 4 1HZ LYS 4 -4.433 -4.041 3.819 37 HA PRO 5 HA PRO 5 -7.964 1.399 0.334 38 HB2 PRO 5 2HB PRO 5 -7.810 0.819 3.043 39 HB3 PRO 5 3HB PRO 5 -9.109 0.247 1.959 40 HG2 PRO 5 2HG PRO 5 -6.820 -1.287 3.095 41 HG3 PRO 5 3HG PRO 5 -8.425 -1.867 2.560 42 HD2 PRO 5 2HD PRO 5 -5.963 -1.932 1.161 43 HD3 PRO 5 3HD PRO 5 -7.562 -2.397 0.504 44 H GLU 6 H GLU 6 -7.087 3.275 1.279 45 HA GLU 6 HA GLU 6 -4.798 3.509 2.872 46 HB2 GLU 6 2HB GLU 6 -3.471 2.867 0.908 47 HB3 GLU 6 3HB GLU 6 -4.290 4.093 -0.073 48 HG2 GLU 6 2HG GLU 6 -3.288 5.869 1.309 49 HG3 GLU 6 3HG GLU 6 -2.587 4.666 2.397 50 H ALA 7 H ALA 7 -4.917 5.449 3.789 51 HA ALA 7 HA ALA 7 -5.723 7.881 2.519 52 HB1 ALA 7 2HB ALA 7 -7.752 6.586 4.384 53 HB2 ALA 7 3HB ALA 7 -7.765 8.302 3.907 54 HB3 ALA 7 1HB ALA 7 -7.981 7.044 2.682 55 HA PRO 8 HA PRO 8 -3.175 8.384 6.321 56 HB2 PRO 8 2HB PRO 8 -1.576 10.431 5.350 57 HB3 PRO 8 3HB PRO 8 -1.223 8.687 5.212 58 HG2 PRO 8 2HG PRO 8 -2.188 10.570 3.110 59 HG3 PRO 8 3HG PRO 8 -1.261 9.053 2.937 60 HD2 PRO 8 2HD PRO 8 -4.059 9.432 2.545 61 HD3 PRO 8 3HD PRO 8 -3.192 7.871 2.584 62 H GLY 9 H GLY 9 -3.558 9.788 7.892 63 HA2 GLY 9 2HA GLY 9 -5.208 12.247 7.398 64 HA3 GLY 9 3HA GLY 9 -5.438 11.172 8.783 65 H GLU 10 H GLU 10 -4.909 12.581 10.429 66 HA GLU 10 HA GLU 10 -2.294 13.977 10.346 67 HB2 GLU 10 2HB GLU 10 -4.969 14.687 11.286 68 HB3 GLU 10 3HB GLU 10 -3.835 14.831 12.587 69 HG2 GLU 10 2HG GLU 10 -3.418 16.877 11.795 70 HG3 GLU 10 3HG GLU 10 -2.346 16.075 10.675 71 H ASP 11 H ASP 11 -2.494 11.097 10.866 72 HA ASP 11 HA ASP 11 -0.935 11.002 13.362 73 HB2 ASP 11 2HB ASP 11 -3.453 10.766 13.913 74 HB3 ASP 11 3HB ASP 11 -3.361 9.187 13.149 75 H ALA 12 H ALA 12 0.237 10.666 11.041 76 HA ALA 12 HA ALA 12 1.196 7.927 11.055 77 HB1 ALA 12 2HB ALA 12 -0.656 8.908 8.871 78 HB2 ALA 12 3HB ALA 12 0.655 7.784 8.466 79 HB3 ALA 12 1HB ALA 12 -0.568 7.319 9.663 80 H SER 13 H SER 13 3.344 8.023 10.658 81 HA SER 13 HA SER 13 4.656 10.355 9.551 82 HB2 SER 13 2HB SER 13 6.579 8.385 9.687 83 HB3 SER 13 3HB SER 13 6.126 9.461 11.003 84 HG SER 13 HG SER 13 5.620 6.744 10.695 85 H ALA 14 H ALA 14 6.491 9.827 7.838 86 HA ALA 14 HA ALA 14 5.238 9.086 5.376 87 HB1 ALA 14 2HB ALA 14 7.312 9.647 4.395 88 HB2 ALA 14 3HB ALA 14 7.202 10.705 5.809 89 HB3 ALA 14 1HB ALA 14 8.232 9.256 5.863 90 H GLU 15 H GLU 15 6.570 7.118 7.833 91 HA GLU 15 HA GLU 15 7.365 4.864 6.147 92 HB2 GLU 15 2HB GLU 15 8.373 5.509 8.415 93 HB3 GLU 15 3HB GLU 15 6.891 4.898 9.146 94 HG2 GLU 15 2HG GLU 15 7.868 2.883 7.303 95 HG3 GLU 15 3HG GLU 15 9.245 3.461 8.210 96 H GLU 16 H GLU 16 4.448 5.788 7.993 97 HA GLU 16 HA GLU 16 3.086 3.288 8.098 98 HB2 GLU 16 2HB GLU 16 2.409 6.181 8.266 99 HB3 GLU 16 3HB GLU 16 1.099 5.199 7.676 100 HG2 GLU 16 2HG GLU 16 2.389 3.998 10.057 101 HG3 GLU 16 3HG GLU 16 1.848 5.641 10.344 102 H LEU 17 H LEU 17 3.403 5.634 5.482 103 HA LEU 17 HA LEU 17 1.615 4.357 3.646 104 HB2 LEU 17 2HB LEU 17 3.086 6.719 3.667 105 HB3 LEU 17 3HB LEU 17 4.032 5.739 2.558 106 HG LEU 17 HG LEU 17 1.876 5.251 1.287 107 HD11 LEU 17 2HD1 LEU 17 0.062 7.055 1.703 108 HD12 LEU 17 3HD1 LEU 17 0.147 5.749 2.881 109 HD13 LEU 17 1HD1 LEU 17 0.849 7.332 3.276 110 HD21 LEU 17 1HD2 LEU 17 2.135 7.111 -0.042 111 HD22 LEU 17 2HD2 LEU 17 2.288 8.235 1.329 112 HD23 LEU 17 3HD2 LEU 17 3.648 7.189 0.872 113 H SER 18 H SER 18 5.134 3.997 4.150 114 HA SER 18 HA SER 18 5.551 2.002 2.118 115 HB2 SER 18 2HB SER 18 7.379 3.289 3.352 116 HB3 SER 18 3HB SER 18 7.111 2.186 4.720 117 HG SER 18 HG SER 18 7.462 0.447 3.148 118 H ARG 19 H ARG 19 4.670 1.775 5.604 119 HA ARG 19 HA ARG 19 4.557 -1.066 5.791 120 HB2 ARG 19 2HB ARG 19 4.344 0.719 7.649 121 HB3 ARG 19 3HB ARG 19 2.652 0.851 7.193 122 HG2 ARG 19 2HG ARG 19 2.158 -0.883 8.525 123 HG3 ARG 19 3HG ARG 19 3.109 -1.943 7.479 124 HD2 ARG 19 2HD ARG 19 5.168 -1.193 8.760 125 HD3 ARG 19 3HD ARG 19 4.069 -0.423 9.924 126 HE ARG 19 HE ARG 19 3.046 -2.927 9.826 127 HH11 ARG 19 2HH2 ARG 19 6.305 -1.832 10.360 128 HH12 ARG 19 1HH2 ARG 19 6.809 -3.268 11.205 129 HH21 ARG 19 2HH1 ARG 19 3.689 -4.822 10.885 130 HH22 ARG 19 1HH1 ARG 19 5.299 -4.926 11.523 131 H TYR 20 H TYR 20 2.263 1.182 4.391 132 HA TYR 20 HA TYR 20 0.151 -0.758 4.011 133 HB2 TYR 20 2HB TYR 20 0.396 2.042 3.942 134 HB3 TYR 20 3HB TYR 20 0.084 1.649 2.270 135 HD1 TYR 20 1HD TYR 20 -1.749 -0.800 2.718 136 HD2 TYR 20 2HD TYR 20 -1.588 3.126 4.494 137 HE1 TYR 20 1HE TYR 20 -4.138 -0.990 3.393 138 HE2 TYR 20 2HE TYR 20 -3.983 2.932 5.146 139 HH TYR 20 HH TYR 20 -5.802 1.501 5.298 140 H TYR 21 H TYR 21 2.288 0.970 1.711 141 HA TYR 21 HA TYR 21 1.604 -0.558 -0.593 142 HB2 TYR 21 2HB TYR 21 3.667 1.431 0.189 143 HB3 TYR 21 3HB TYR 21 4.170 0.334 -1.074 144 HD1 TYR 21 1HD TYR 21 1.033 2.337 -0.211 145 HD2 TYR 21 2HD TYR 21 3.853 1.076 -3.239 146 HE1 TYR 21 1HE TYR 21 -0.191 3.652 -1.904 147 HE2 TYR 21 2HE TYR 21 2.607 2.413 -4.935 148 HH TYR 21 HH TYR 21 0.352 3.384 -5.307 149 H ALA 22 H ALA 22 4.075 -1.176 1.901 150 HA ALA 22 HA ALA 22 5.261 -3.452 0.605 151 HB1 ALA 22 2HB ALA 22 6.375 -2.082 2.344 152 HB2 ALA 22 3HB ALA 22 5.205 -2.673 3.550 153 HB3 ALA 22 1HB ALA 22 6.339 -3.798 2.777 154 H SER 23 H SER 23 2.113 -3.179 1.853 155 HA SER 23 HA SER 23 1.953 -6.023 2.673 156 HB2 SER 23 2HB SER 23 0.558 -3.675 3.394 157 HB3 SER 23 3HB SER 23 -0.599 -4.615 2.439 158 HG SER 23 HG SER 23 0.955 -5.555 4.630 159 H LEU 24 H LEU 24 1.523 -4.070 -0.181 160 HA LEU 24 HA LEU 24 -0.365 -5.777 -1.562 161 HB2 LEU 24 2HB LEU 24 1.686 -3.907 -2.825 162 HB3 LEU 24 3HB LEU 24 0.163 -4.463 -3.524 163 HG LEU 24 HG LEU 24 0.397 -2.658 -1.076 164 HD11 LEU 24 2HD1 LEU 24 0.198 -0.798 -2.340 165 HD12 LEU 24 3HD1 LEU 24 0.978 -1.787 -3.585 166 HD13 LEU 24 1HD1 LEU 24 -0.784 -1.567 -3.583 167 HD21 LEU 24 1HD2 LEU 24 -2.025 -3.313 -2.787 168 HD22 LEU 24 2HD2 LEU 24 -1.668 -4.098 -1.247 169 HD23 LEU 24 3HD2 LEU 24 -1.926 -2.343 -1.284 170 H ARG 25 H ARG 25 3.160 -5.480 -1.622 171 HA ARG 25 HA ARG 25 3.691 -7.605 -3.463 172 HB2 ARG 25 2HB ARG 25 5.309 -5.844 -2.774 173 HB3 ARG 25 3HB ARG 25 5.452 -6.589 -1.175 174 HG2 ARG 25 2HG ARG 25 6.512 -8.551 -2.072 175 HG3 ARG 25 3HG ARG 25 5.940 -8.197 -3.703 176 HD2 ARG 25 2HD ARG 25 8.145 -7.651 -3.905 177 HD3 ARG 25 3HD ARG 25 7.431 -6.068 -3.565 178 HE ARG 25 HE ARG 25 8.318 -7.439 -1.159 179 HH11 ARG 25 2HH2 ARG 25 9.566 -5.546 -3.808 180 HH12 ARG 25 1HH2 ARG 25 11.036 -5.100 -2.973 181 HH21 ARG 25 2HH1 ARG 25 10.238 -6.888 -0.114 182 HH22 ARG 25 1HH1 ARG 25 11.368 -5.849 -0.922 183 H HIS 26 H HIS 26 2.583 -7.742 -0.201 184 HA HIS 26 HA HIS 26 3.440 -10.535 0.130 185 HB2 HIS 26 2HB HIS 26 3.339 -8.576 1.945 186 HB3 HIS 26 3HB HIS 26 1.666 -9.087 2.096 187 HD1 HIS 26 1HD HIS 26 2.216 -9.964 4.579 188 HD2 HIS 26 2HD HIS 26 4.461 -11.753 1.500 189 HE1 HIS 26 1HE HIS 26 3.417 -11.988 5.602 190 H TYR 27 H TYR 27 0.337 -8.692 0.070 191 HA TYR 27 HA TYR 27 -1.440 -10.865 -0.121 192 HB2 TYR 27 2HB TYR 27 -2.349 -8.752 0.270 193 HB3 TYR 27 3HB TYR 27 -1.484 -8.015 -1.071 194 HD1 TYR 27 2HD TYR 27 -3.938 -10.889 -0.672 195 HD2 TYR 27 1HD TYR 27 -2.769 -7.363 -2.871 196 HE1 TYR 27 2HE TYR 27 -5.900 -11.173 -2.176 197 HE2 TYR 27 1HE TYR 27 -4.732 -7.660 -4.377 198 HH TYR 27 HH TYR 27 -7.316 -9.863 -3.686 199 H LEU 28 H LEU 28 0.366 -9.260 -2.812 200 HA LEU 28 HA LEU 28 -0.786 -10.856 -4.872 201 HB2 LEU 28 2HB LEU 28 1.591 -9.085 -4.554 202 HB3 LEU 28 3HB LEU 28 1.817 -10.326 -5.771 203 HG LEU 28 HG LEU 28 -0.611 -8.502 -5.702 204 HD11 LEU 28 2HD1 LEU 28 1.704 -7.357 -6.077 205 HD12 LEU 28 3HD1 LEU 28 1.705 -8.189 -7.643 206 HD13 LEU 28 1HD1 LEU 28 0.404 -7.050 -7.240 207 HD21 LEU 28 1HD2 LEU 28 0.518 -10.101 -8.049 208 HD22 LEU 28 2HD2 LEU 28 -0.715 -10.763 -6.981 209 HD23 LEU 28 3HD2 LEU 28 -1.067 -9.309 -7.918 210 H ASN 29 H ASN 29 2.055 -11.497 -2.811 211 HA ASN 29 HA ASN 29 2.723 -13.976 -4.139 212 HB2 ASN 29 2HB ASN 29 3.897 -12.358 -2.134 213 HB3 ASN 29 3HB ASN 29 3.530 -13.880 -1.328 214 HD21 ASN 29 1HD2 ASN 29 6.023 -12.405 -2.717 215 HD22 ASN 29 2HD2 ASN 29 6.778 -13.803 -3.494 216 H LEU 30 H LEU 30 0.481 -13.101 -1.554 217 HA LEU 30 HA LEU 30 -0.144 -15.723 -0.665 218 HB2 LEU 30 2HB LEU 30 -1.169 -13.008 -0.302 219 HB3 LEU 30 3HB LEU 30 -2.505 -14.137 -0.425 220 HG LEU 30 HG LEU 30 -0.157 -14.316 1.502 221 HD11 LEU 30 2HD1 LEU 30 -2.035 -13.877 3.201 222 HD12 LEU 30 3HD1 LEU 30 -1.561 -12.507 2.180 223 HD13 LEU 30 1HD1 LEU 30 -3.045 -13.413 1.818 224 HD21 LEU 30 1HD2 LEU 30 -2.606 -15.941 2.030 225 HD22 LEU 30 2HD2 LEU 30 -1.630 -16.505 0.686 226 HD23 LEU 30 3HD2 LEU 30 -0.884 -16.322 2.275 227 H VAL 31 H VAL 31 -0.838 -14.350 -3.693 228 HA VAL 31 HA VAL 31 -2.896 -16.449 -4.306 229 HB VAL 31 HB VAL 31 -2.187 -13.824 -5.665 230 HG11 VAL 31 2HG1 VAL 31 -4.349 -14.351 -7.017 231 HG12 VAL 31 3HG1 VAL 31 -2.839 -15.130 -7.501 232 HG13 VAL 31 1HG1 VAL 31 -4.037 -16.046 -6.566 233 HG21 VAL 31 1HG2 VAL 31 -3.630 -13.828 -3.499 234 HG22 VAL 31 2HG2 VAL 31 -4.254 -12.991 -4.914 235 HG23 VAL 31 3HG2 VAL 31 -4.875 -14.606 -4.488 236 H THR 32 H THR 32 0.388 -15.974 -4.447 237 HA THR 32 HA THR 32 0.769 -17.243 -7.111 238 HB THR 32 HB THR 32 2.922 -16.061 -5.309 239 HG1 THR 32 1HG THR 32 1.341 -14.458 -5.957 240 HG21 THR 32 1HG2 THR 32 2.781 -17.030 -8.185 241 HG22 THR 32 2HG2 THR 32 3.847 -15.681 -7.784 242 HG23 THR 32 3HG2 THR 32 4.093 -17.230 -6.986 243 H ARG 33 H ARG 33 2.928 -18.766 -6.830 244 HA ARG 33 HA ARG 33 2.112 -21.207 -5.758 245 HB2 ARG 33 2HB ARG 33 4.917 -20.079 -6.150 246 HB3 ARG 33 3HB ARG 33 4.608 -21.768 -5.736 247 HG2 ARG 33 2HG ARG 33 3.568 -22.255 -7.778 248 HG3 ARG 33 3HG ARG 33 3.281 -20.549 -8.180 249 HD2 ARG 33 2HD ARG 33 5.614 -20.129 -8.542 250 HD3 ARG 33 3HD ARG 33 6.069 -21.708 -7.866 251 HE ARG 33 HE ARG 33 4.291 -21.887 -10.167 252 HH11 ARG 33 2HH2 ARG 33 7.664 -21.708 -9.258 253 HH12 ARG 33 1HH2 ARG 33 8.214 -22.544 -10.681 254 HH21 ARG 33 2HH1 ARG 33 5.026 -22.773 -12.075 255 HH22 ARG 33 1HH1 ARG 33 6.708 -23.089 -12.297 256 H GLN 34 H GLN 34 4.156 -18.814 -4.153 257 HA GLN 34 HA GLN 34 4.765 -18.380 -2.052 258 HB2 GLN 34 2HB GLN 34 2.023 -19.128 -1.918 259 HB3 GLN 34 3HB GLN 34 2.778 -19.889 -0.531 260 HG2 GLN 34 2HG GLN 34 3.269 -16.957 -1.209 261 HG3 GLN 34 3HG GLN 34 1.813 -17.464 -0.366 262 HE21 GLN 34 1HE2 GLN 34 2.152 -18.784 1.726 263 HE22 GLN 34 2HE2 GLN 34 3.521 -18.215 2.695 264 H ARG 35 H ARG 35 3.794 -21.764 -2.134 265 HA ARG 35 HA ARG 35 4.692 -23.729 -1.423 266 HB2 ARG 35 2HB ARG 35 7.334 -22.333 -1.957 267 HB3 ARG 35 3HB ARG 35 7.119 -24.050 -1.631 268 HG2 ARG 35 2HG ARG 35 5.308 -23.625 -3.726 269 HG3 ARG 35 3HG ARG 35 6.609 -22.495 -4.102 270 HD2 ARG 35 2HD ARG 35 7.456 -24.369 -5.136 271 HD3 ARG 35 3HD ARG 35 8.153 -24.613 -3.529 272 HE ARG 35 HE ARG 35 5.536 -25.814 -3.708 273 HH11 ARG 35 2HH2 ARG 35 8.812 -26.416 -4.743 274 HH12 ARG 35 1HH2 ARG 35 8.547 -28.117 -5.019 275 HH21 ARG 35 2HH1 ARG 35 5.285 -28.039 -3.831 276 HH22 ARG 35 1HH1 ARG 35 6.497 -28.957 -4.696 277 H TYR 36 H TYR 36 3.838 -23.726 0.577 278 HA TYR 36 HA TYR 36 5.673 -23.120 2.839 279 HB2 TYR 36 2HB TYR 36 4.015 -21.373 2.695 280 HB3 TYR 36 3HB TYR 36 2.713 -22.534 2.470 281 HD1 TYR 36 2HD TYR 36 5.172 -21.204 4.927 282 HD2 TYR 36 1HD TYR 36 1.676 -23.651 4.317 283 HE1 TYR 36 2HE TYR 36 4.838 -21.331 7.390 284 HE2 TYR 36 1HE TYR 36 1.334 -23.780 6.788 285 HH TYR 36 HH TYR 36 3.589 -22.225 9.075 286 HN1 NH2 37 2HN NH2 37 4.763 -26.191 4.320 287 HN2 NH2 37 1HN NH2 37 5.556 -24.640 4.632 Start of MODEL 10 1 H1 TYR 1 1H TYR 1 -12.154 -1.567 -9.623 2 H2 TYR 1 2H TYR 1 -11.909 -1.643 -7.985 3 H3 TYR 1 3H TYR 1 -11.626 -0.249 -8.786 4 HA TYR 1 HA TYR 1 -10.152 -2.640 -9.559 5 HB2 TYR 1 2HB TYR 1 -9.769 0.353 -9.713 6 HB3 TYR 1 3HB TYR 1 -8.358 -0.668 -9.729 7 HD1 TYR 1 2HD TYR 1 -8.763 -2.928 -11.374 8 HD2 TYR 1 1HD TYR 1 -10.341 1.069 -11.890 9 HE1 TYR 1 2HE TYR 1 -9.007 -3.338 -13.791 10 HE2 TYR 1 1HE TYR 1 -10.584 0.635 -14.328 11 HH TYR 1 HH TYR 1 -10.180 -2.553 -15.730 12 HA PRO 2 HA PRO 2 -8.226 -2.993 -5.624 13 HB2 PRO 2 2HB PRO 2 -5.612 -3.685 -6.235 14 HB3 PRO 2 3HB PRO 2 -7.004 -4.801 -6.287 15 HG2 PRO 2 2HG PRO 2 -5.553 -3.513 -8.554 16 HG3 PRO 2 3HG PRO 2 -6.464 -5.052 -8.514 17 HD2 PRO 2 2HD PRO 2 -7.335 -2.553 -9.515 18 HD3 PRO 2 3HD PRO 2 -8.362 -3.993 -9.248 19 H ALA 3 H ALA 3 -7.325 -1.704 -4.200 20 HA ALA 3 HA ALA 3 -5.271 0.293 -4.800 21 HB1 ALA 3 2HB ALA 3 -6.629 2.159 -3.917 22 HB2 ALA 3 3HB ALA 3 -7.343 1.486 -5.395 23 HB3 ALA 3 1HB ALA 3 -8.047 1.092 -3.810 24 H LYS 4 H LYS 4 -4.125 -1.176 -3.454 25 HA LYS 4 HA LYS 4 -4.745 -1.784 -0.740 26 HB2 LYS 4 2HB LYS 4 -2.530 -2.254 -2.489 27 HB3 LYS 4 3HB LYS 4 -1.872 -1.335 -1.137 28 HG2 LYS 4 2HG LYS 4 -1.712 -3.650 -0.566 29 HG3 LYS 4 3HG LYS 4 -2.917 -2.917 0.465 30 HD2 LYS 4 2HD LYS 4 -4.276 -3.874 -1.912 31 HD3 LYS 4 3HD LYS 4 -3.173 -5.147 -1.382 32 HE2 LYS 4 2HE LYS 4 -4.134 -5.204 0.820 33 HE3 LYS 4 3HE LYS 4 -5.029 -3.704 0.550 34 HZ1 LYS 4 2HZ LYS 4 -5.695 -5.664 -1.394 35 HZ2 LYS 4 3HZ LYS 4 -5.973 -6.232 0.120 36 HZ3 LYS 4 1HZ LYS 4 -6.680 -4.830 -0.367 37 HA PRO 5 HA PRO 5 -2.878 2.314 0.683 38 HB2 PRO 5 2HB PRO 5 -2.172 4.263 -1.127 39 HB3 PRO 5 3HB PRO 5 -1.046 3.007 -0.534 40 HG2 PRO 5 2HG PRO 5 -2.415 3.205 -3.190 41 HG3 PRO 5 3HG PRO 5 -0.854 2.436 -2.768 42 HD2 PRO 5 2HD PRO 5 -3.379 1.194 -3.132 43 HD3 PRO 5 3HD PRO 5 -1.894 0.422 -2.515 44 H GLU 6 H GLU 6 -4.727 3.158 1.508 45 HA GLU 6 HA GLU 6 -6.118 5.331 0.612 46 HB2 GLU 6 2HB GLU 6 -7.218 2.726 -0.401 47 HB3 GLU 6 3HB GLU 6 -8.371 3.709 0.464 48 HG2 GLU 6 2HG GLU 6 -6.822 5.364 -1.425 49 HG3 GLU 6 3HG GLU 6 -7.594 4.005 -2.230 50 H ALA 7 H ALA 7 -7.930 5.713 2.037 51 HA ALA 7 HA ALA 7 -8.956 5.865 4.073 52 HB1 ALA 7 2HB ALA 7 -9.493 4.008 5.325 53 HB2 ALA 7 3HB ALA 7 -9.185 3.312 3.720 54 HB3 ALA 7 1HB ALA 7 -7.959 3.181 4.990 55 HA PRO 8 HA PRO 8 -4.967 7.218 5.944 56 HB2 PRO 8 2HB PRO 8 -5.669 9.873 6.323 57 HB3 PRO 8 3HB PRO 8 -4.869 9.206 4.877 58 HG2 PRO 8 2HG PRO 8 -7.717 10.037 5.233 59 HG3 PRO 8 3HG PRO 8 -6.737 9.967 3.740 60 HD2 PRO 8 2HD PRO 8 -8.664 8.071 4.649 61 HD3 PRO 8 3HD PRO 8 -7.544 7.873 3.269 62 H GLY 9 H GLY 9 -4.589 7.147 8.010 63 HA2 GLY 9 2HA GLY 9 -6.806 7.223 10.013 64 HA3 GLY 9 3HA GLY 9 -5.282 6.342 10.182 65 H GLU 10 H GLU 10 -4.444 7.287 12.020 66 HA GLU 10 HA GLU 10 -3.899 10.215 11.927 67 HB2 GLU 10 2HB GLU 10 -5.806 9.431 13.495 68 HB3 GLU 10 3HB GLU 10 -4.514 8.806 14.532 69 HG2 GLU 10 2HG GLU 10 -3.524 11.066 14.689 70 HG3 GLU 10 3HG GLU 10 -4.618 11.669 13.451 71 H ASP 11 H ASP 11 -2.260 7.976 11.083 72 HA ASP 11 HA ASP 11 0.187 8.765 12.496 73 HB2 ASP 11 2HB ASP 11 -0.988 6.663 13.612 74 HB3 ASP 11 3HB ASP 11 -0.294 5.789 12.261 75 H ALA 12 H ALA 12 -0.907 9.132 9.755 76 HA ALA 12 HA ALA 12 0.577 7.354 7.976 77 HB1 ALA 12 2HB ALA 12 -0.216 9.136 6.259 78 HB2 ALA 12 3HB ALA 12 -1.421 8.122 7.058 79 HB3 ALA 12 1HB ALA 12 -1.170 9.798 7.601 80 H SER 13 H SER 13 2.524 7.893 9.495 81 HA SER 13 HA SER 13 4.169 10.183 8.744 82 HB2 SER 13 2HB SER 13 5.943 8.611 9.939 83 HB3 SER 13 3HB SER 13 4.700 9.431 10.880 84 HG SER 13 HG SER 13 4.583 7.341 11.530 85 H ALA 14 H ALA 14 6.491 9.632 8.057 86 HA ALA 14 HA ALA 14 6.565 8.454 5.446 87 HB1 ALA 14 2HB ALA 14 9.087 8.798 5.850 88 HB2 ALA 14 3HB ALA 14 8.053 10.237 5.920 89 HB3 ALA 14 1HB ALA 14 8.638 9.484 7.423 90 H GLU 15 H GLU 15 6.593 6.943 8.525 91 HA GLU 15 HA GLU 15 8.064 4.574 7.510 92 HB2 GLU 15 2HB GLU 15 8.365 5.811 9.886 93 HB3 GLU 15 3HB GLU 15 7.042 4.742 10.332 94 HG2 GLU 15 2HG GLU 15 8.486 3.025 10.542 95 HG3 GLU 15 3HG GLU 15 8.901 3.129 8.845 96 H GLU 16 H GLU 16 4.896 5.407 9.076 97 HA GLU 16 HA GLU 16 3.682 2.849 8.814 98 HB2 GLU 16 2HB GLU 16 2.784 5.677 9.078 99 HB3 GLU 16 3HB GLU 16 1.621 4.603 8.353 100 HG2 GLU 16 2HG GLU 16 2.774 3.283 10.686 101 HG3 GLU 16 3HG GLU 16 2.297 4.878 11.159 102 H LEU 17 H LEU 17 4.184 5.410 6.405 103 HA LEU 17 HA LEU 17 2.625 4.168 4.361 104 HB2 LEU 17 2HB LEU 17 4.184 6.509 4.580 105 HB3 LEU 17 3HB LEU 17 5.045 5.553 3.381 106 HG LEU 17 HG LEU 17 2.907 5.309 2.087 107 HD11 LEU 17 2HD1 LEU 17 1.831 7.148 4.263 108 HD12 LEU 17 3HD1 LEU 17 1.049 6.945 2.674 109 HD13 LEU 17 1HD1 LEU 17 1.189 5.571 3.758 110 HD21 LEU 17 1HD2 LEU 17 4.436 7.793 2.568 111 HD22 LEU 17 2HD2 LEU 17 3.982 6.992 1.051 112 HD23 LEU 17 3HD2 LEU 17 2.843 8.082 1.859 113 H SER 18 H SER 18 6.138 3.794 5.084 114 HA SER 18 HA SER 18 6.638 1.866 3.030 115 HB2 SER 18 2HB SER 18 8.475 2.917 4.194 116 HB3 SER 18 3HB SER 18 7.956 2.241 5.749 117 HG SER 18 HG SER 18 8.429 0.461 3.632 118 H ARG 19 H ARG 19 5.214 1.507 6.274 119 HA ARG 19 HA ARG 19 5.059 -1.403 6.119 120 HB2 ARG 19 2HB ARG 19 5.119 0.033 8.195 121 HB3 ARG 19 3HB ARG 19 3.462 0.511 7.868 122 HG2 ARG 19 2HG ARG 19 2.627 -1.354 8.760 123 HG3 ARG 19 3HG ARG 19 3.630 -2.400 7.760 124 HD2 ARG 19 2HD ARG 19 5.161 -2.780 9.348 125 HD3 ARG 19 3HD ARG 19 5.140 -1.117 9.960 126 HE ARG 19 HE ARG 19 2.693 -2.187 10.716 127 HH11 ARG 19 2HH2 ARG 19 6.030 -2.909 11.419 128 HH12 ARG 19 1HH2 ARG 19 5.699 -3.426 13.055 129 HH21 ARG 19 2HH1 ARG 19 2.275 -2.886 12.792 130 HH22 ARG 19 1HH1 ARG 19 3.569 -3.305 13.865 131 H TYR 20 H TYR 20 3.027 1.147 4.896 132 HA TYR 20 HA TYR 20 0.740 -0.641 4.413 133 HB2 TYR 20 2HB TYR 20 0.982 2.034 5.020 134 HB3 TYR 20 3HB TYR 20 0.848 2.138 3.285 135 HD1 TYR 20 2HD TYR 20 -0.768 -0.142 5.838 136 HD2 TYR 20 1HD TYR 20 -1.321 3.053 2.991 137 HE1 TYR 20 2HE TYR 20 -3.212 -0.293 6.164 138 HE2 TYR 20 1HE TYR 20 -3.788 2.950 3.395 139 HH TYR 20 HH TYR 20 -5.243 0.600 5.646 140 H TYR 21 H TYR 21 3.219 1.026 2.555 141 HA TYR 21 HA TYR 21 2.362 0.110 -0.060 142 HB2 TYR 21 2HB TYR 21 4.455 1.848 1.105 143 HB3 TYR 21 3HB TYR 21 5.066 0.874 -0.192 144 HD1 TYR 21 1HD TYR 21 2.456 3.399 0.701 145 HD2 TYR 21 2HD TYR 21 4.462 1.246 -2.447 146 HE1 TYR 21 1HE TYR 21 1.452 4.942 -1.004 147 HE2 TYR 21 2HE TYR 21 3.464 2.764 -4.138 148 HH TYR 21 HH TYR 21 2.022 4.483 -4.492 149 H ALA 22 H ALA 22 4.663 -1.139 2.393 150 HA ALA 22 HA ALA 22 5.592 -3.251 0.583 151 HB1 ALA 22 2HB ALA 22 7.019 -3.891 2.416 152 HB2 ALA 22 3HB ALA 22 7.067 -2.129 2.251 153 HB3 ALA 22 1HB ALA 22 6.111 -2.878 3.554 154 H SER 23 H SER 23 2.694 -2.870 2.103 155 HA SER 23 HA SER 23 2.411 -5.674 2.999 156 HB2 SER 23 2HB SER 23 1.324 -3.432 4.016 157 HB3 SER 23 3HB SER 23 0.043 -3.843 2.866 158 HG SER 23 HG SER 23 0.450 -6.089 3.861 159 H LEU 24 H LEU 24 1.582 -3.672 0.225 160 HA LEU 24 HA LEU 24 -0.351 -5.365 -1.004 161 HB2 LEU 24 2HB LEU 24 -0.422 -3.656 -2.415 162 HB3 LEU 24 3HB LEU 24 0.900 -2.904 -1.565 163 HG LEU 24 HG LEU 24 2.435 -4.249 -3.235 164 HD11 LEU 24 2HD1 LEU 24 0.559 -5.691 -4.145 165 HD12 LEU 24 3HD1 LEU 24 -0.202 -4.226 -4.779 166 HD13 LEU 24 1HD1 LEU 24 1.382 -4.740 -5.386 167 HD21 LEU 24 1HD2 LEU 24 2.138 -2.470 -4.937 168 HD22 LEU 24 2HD2 LEU 24 0.693 -1.916 -4.061 169 HD23 LEU 24 3HD2 LEU 24 2.291 -1.871 -3.276 170 H ARG 25 H ARG 25 3.173 -5.311 -1.250 171 HA ARG 25 HA ARG 25 3.480 -7.467 -3.099 172 HB2 ARG 25 2HB ARG 25 5.143 -5.669 -1.547 173 HB3 ARG 25 3HB ARG 25 5.747 -7.283 -1.286 174 HG2 ARG 25 2HG ARG 25 5.139 -6.373 -4.129 175 HG3 ARG 25 3HG ARG 25 6.553 -5.748 -3.304 176 HD2 ARG 25 2HD ARG 25 7.683 -7.523 -3.971 177 HD3 ARG 25 3HD ARG 25 6.775 -8.473 -2.789 178 HE ARG 25 HE ARG 25 5.369 -8.203 -5.315 179 HH11 ARG 25 2HH2 ARG 25 7.897 -10.034 -3.779 180 HH12 ARG 25 1HH2 ARG 25 7.823 -11.371 -4.901 181 HH21 ARG 25 2HH1 ARG 25 5.213 -9.960 -6.716 182 HH22 ARG 25 1HH1 ARG 25 6.265 -11.330 -6.514 183 H HIS 26 H HIS 26 2.534 -7.539 0.156 184 HA HIS 26 HA HIS 26 3.236 -10.377 0.535 185 HB2 HIS 26 2HB HIS 26 3.347 -8.329 2.284 186 HB3 HIS 26 3HB HIS 26 1.661 -8.756 2.535 187 HD1 HIS 26 1HD HIS 26 1.723 -10.113 4.758 188 HD2 HIS 26 2HD HIS 26 4.808 -11.079 2.065 189 HE1 HIS 26 1HE HIS 26 3.031 -12.051 5.802 190 H TYR 27 H TYR 27 0.301 -8.268 0.556 191 HA TYR 27 HA TYR 27 -1.672 -10.298 0.534 192 HB2 TYR 27 2HB TYR 27 -2.407 -8.123 0.931 193 HB3 TYR 27 3HB TYR 27 -1.544 -7.460 -0.451 194 HD1 TYR 27 2HD TYR 27 -4.390 -9.805 0.365 195 HD2 TYR 27 1HD TYR 27 -2.606 -7.138 -2.519 196 HE1 TYR 27 2HE TYR 27 -6.401 -10.017 -1.068 197 HE2 TYR 27 1HE TYR 27 -4.647 -7.326 -3.945 198 HH TYR 27 HH TYR 27 -7.244 -9.570 -3.204 199 H LEU 28 H LEU 28 0.091 -8.875 -2.261 200 HA LEU 28 HA LEU 28 -1.308 -10.398 -4.243 201 HB2 LEU 28 2HB LEU 28 1.133 -8.704 -4.084 202 HB3 LEU 28 3HB LEU 28 1.277 -9.975 -5.273 203 HG LEU 28 HG LEU 28 -1.002 -7.956 -5.167 204 HD11 LEU 28 2HD1 LEU 28 1.124 -8.118 -7.322 205 HD12 LEU 28 3HD1 LEU 28 0.068 -6.766 -6.873 206 HD13 LEU 28 1HD1 LEU 28 1.432 -7.206 -5.835 207 HD21 LEU 28 1HD2 LEU 28 -1.378 -8.859 -7.547 208 HD22 LEU 28 2HD2 LEU 28 -0.296 -10.200 -7.116 209 HD23 LEU 28 3HD2 LEU 28 -1.827 -9.965 -6.252 210 H ASN 29 H ASN 29 1.605 -11.158 -2.351 211 HA ASN 29 HA ASN 29 2.095 -13.672 -3.702 212 HB2 ASN 29 2HB ASN 29 3.462 -12.090 -1.795 213 HB3 ASN 29 3HB ASN 29 3.067 -13.575 -0.942 214 HD21 ASN 29 1HD2 ASN 29 5.544 -12.258 -2.497 215 HD22 ASN 29 2HD2 ASN 29 6.182 -13.719 -3.276 216 H LEU 30 H LEU 30 0.040 -12.661 -1.024 217 HA LEU 30 HA LEU 30 -0.650 -15.222 -0.031 218 HB2 LEU 30 2HB LEU 30 -1.494 -12.447 0.305 219 HB3 LEU 30 3HB LEU 30 -2.898 -13.490 0.298 220 HG LEU 30 HG LEU 30 -0.464 -13.743 2.120 221 HD11 LEU 30 2HD1 LEU 30 -1.868 -11.789 2.625 222 HD12 LEU 30 3HD1 LEU 30 -3.325 -12.810 2.636 223 HD13 LEU 30 1HD1 LEU 30 -2.073 -13.027 3.876 224 HD21 LEU 30 1HD2 LEU 30 -3.079 -15.322 2.045 225 HD22 LEU 30 2HD2 LEU 30 -1.448 -15.969 1.783 226 HD23 LEU 30 3HD2 LEU 30 -1.898 -15.374 3.378 227 H VAL 31 H VAL 31 -1.390 -13.957 -3.059 228 HA VAL 31 HA VAL 31 -3.545 -15.995 -3.503 229 HB VAL 31 HB VAL 31 -2.875 -13.439 -5.015 230 HG11 VAL 31 2HG1 VAL 31 -3.637 -14.812 -6.731 231 HG12 VAL 31 3HG1 VAL 31 -4.801 -15.667 -5.700 232 HG13 VAL 31 1HG1 VAL 31 -5.105 -13.992 -6.226 233 HG21 VAL 31 1HG2 VAL 31 -4.900 -14.186 -2.928 234 HG22 VAL 31 2HG2 VAL 31 -4.054 -12.655 -3.223 235 HG23 VAL 31 3HG2 VAL 31 -5.435 -13.107 -4.229 236 H THR 32 H THR 32 -0.269 -15.662 -3.790 237 HA THR 32 HA THR 32 -0.091 -17.053 -6.419 238 HB THR 32 HB THR 32 2.205 -15.801 -4.858 239 HG1 THR 32 1HG THR 32 0.637 -14.201 -5.446 240 HG21 THR 32 1HG2 THR 32 2.905 -15.588 -7.445 241 HG22 THR 32 2HG2 THR 32 3.246 -17.061 -6.540 242 HG23 THR 32 3HG2 THR 32 1.829 -16.976 -7.627 243 H ARG 33 H ARG 33 2.118 -18.576 -6.125 244 HA ARG 33 HA ARG 33 1.395 -20.952 -4.864 245 HB2 ARG 33 2HB ARG 33 4.117 -19.709 -5.436 246 HB3 ARG 33 3HB ARG 33 3.973 -21.317 -4.719 247 HG2 ARG 33 2HG ARG 33 2.865 -22.225 -6.586 248 HG3 ARG 33 3HG ARG 33 2.536 -20.642 -7.311 249 HD2 ARG 33 2HD ARG 33 4.686 -20.357 -8.091 250 HD3 ARG 33 3HD ARG 33 5.424 -21.309 -6.809 251 HE ARG 33 HE ARG 33 4.302 -22.308 -9.343 252 HH11 ARG 33 2HH2 ARG 33 5.531 -23.236 -6.196 253 HH12 ARG 33 1HH2 ARG 33 5.817 -24.892 -6.644 254 HH21 ARG 33 2HH1 ARG 33 4.611 -24.417 -9.894 255 HH22 ARG 33 1HH1 ARG 33 5.220 -25.556 -8.722 256 H GLN 34 H GLN 34 3.344 -18.381 -3.444 257 HA GLN 34 HA GLN 34 4.073 -17.929 -1.369 258 HB2 GLN 34 2HB GLN 34 1.269 -18.243 -1.288 259 HB3 GLN 34 3HB GLN 34 1.815 -19.078 0.149 260 HG2 GLN 34 2HG GLN 34 2.710 -16.254 -0.601 261 HG3 GLN 34 3HG GLN 34 1.240 -16.575 0.313 262 HE21 GLN 34 1HE2 GLN 34 4.762 -16.505 0.467 263 HE22 GLN 34 2HE2 GLN 34 4.810 -16.763 2.211 264 H ARG 35 H ARG 35 4.203 -19.016 1.063 265 HA ARG 35 HA ARG 35 5.662 -21.554 0.704 266 HB2 ARG 35 2HB ARG 35 6.197 -21.358 3.065 267 HB3 ARG 35 3HB ARG 35 6.502 -19.820 2.253 268 HG2 ARG 35 2HG ARG 35 4.278 -18.992 3.077 269 HG3 ARG 35 3HG ARG 35 4.069 -20.491 3.990 270 HD2 ARG 35 2HD ARG 35 5.852 -20.000 5.440 271 HD3 ARG 35 3HD ARG 35 6.548 -18.792 4.335 272 HE ARG 35 HE ARG 35 3.957 -17.909 5.022 273 HH11 ARG 35 2HH2 ARG 35 7.074 -18.302 6.520 274 HH12 ARG 35 1HH2 ARG 35 6.829 -17.057 7.710 275 HH21 ARG 35 2HH1 ARG 35 3.653 -16.246 6.508 276 HH22 ARG 35 1HH1 ARG 35 4.871 -15.889 7.692 277 H TYR 36 H TYR 36 5.088 -23.454 1.731 278 HA TYR 36 HA TYR 36 2.493 -24.418 1.578 279 HB2 TYR 36 2HB TYR 36 3.318 -26.368 2.546 280 HB3 TYR 36 3HB TYR 36 4.726 -25.664 1.778 281 HD1 TYR 36 2HD TYR 36 6.287 -24.151 3.374 282 HD2 TYR 36 1HD TYR 36 3.399 -27.039 4.789 283 HE1 TYR 36 2HE TYR 36 7.360 -24.140 5.606 284 HE2 TYR 36 1HE TYR 36 4.506 -27.036 7.016 285 HH TYR 36 HH TYR 36 6.670 -24.590 7.926 286 HN1 NH2 37 2HN NH2 37 0.696 -23.534 4.471 287 HN2 NH2 37 1HN NH2 37 0.600 -24.242 2.856 Start of MODEL 11 1 H1 TYR 1 1H TYR 1 -8.430 -1.420 -11.255 2 H2 TYR 1 2H TYR 1 -7.861 -2.066 -12.659 3 H3 TYR 1 3H TYR 1 -9.442 -2.311 -12.216 4 HA TYR 1 HA TYR 1 -8.830 -4.201 -11.292 5 HB2 TYR 1 2HB TYR 1 -6.089 -3.105 -11.915 6 HB3 TYR 1 3HB TYR 1 -6.205 -4.430 -10.782 7 HD1 TYR 1 1HD TYR 1 -6.965 -3.440 -14.315 8 HD2 TYR 1 2HD TYR 1 -6.708 -6.681 -11.458 9 HE1 TYR 1 1HE TYR 1 -7.270 -5.089 -16.140 10 HE2 TYR 1 2HE TYR 1 -6.999 -8.311 -13.302 11 HH TYR 1 HH TYR 1 -7.652 -7.370 -16.663 12 HA PRO 2 HA PRO 2 -8.689 -3.075 -6.994 13 HB2 PRO 2 2HB PRO 2 -7.906 -5.447 -5.787 14 HB3 PRO 2 3HB PRO 2 -9.558 -5.085 -6.356 15 HG2 PRO 2 2HG PRO 2 -7.519 -6.874 -7.579 16 HG3 PRO 2 3HG PRO 2 -9.299 -6.901 -7.738 17 HD2 PRO 2 2HD PRO 2 -7.377 -5.845 -9.557 18 HD3 PRO 2 3HD PRO 2 -9.156 -5.718 -9.699 19 H ALA 3 H ALA 3 -7.215 -2.076 -5.782 20 HA ALA 3 HA ALA 3 -4.347 -2.827 -5.917 21 HB1 ALA 3 2HB ALA 3 -5.633 -0.069 -6.100 22 HB2 ALA 3 3HB ALA 3 -3.935 -0.304 -5.642 23 HB3 ALA 3 1HB ALA 3 -4.509 -0.838 -7.237 24 H LYS 4 H LYS 4 -3.194 -2.136 -3.955 25 HA LYS 4 HA LYS 4 -4.227 -3.063 -1.618 26 HB2 LYS 4 2HB LYS 4 -2.204 -2.544 -0.775 27 HB3 LYS 4 3HB LYS 4 -1.817 -2.182 -2.448 28 HG2 LYS 4 2HG LYS 4 -2.581 -0.126 -0.370 29 HG3 LYS 4 3HG LYS 4 -0.953 -0.490 -0.890 30 HD2 LYS 4 2HD LYS 4 -2.716 0.112 -3.203 31 HD3 LYS 4 3HD LYS 4 -2.743 1.351 -2.000 32 HE2 LYS 4 2HE LYS 4 -0.067 1.028 -2.144 33 HE3 LYS 4 3HE LYS 4 -0.523 0.467 -3.764 34 HZ1 LYS 4 2HZ LYS 4 -1.839 2.633 -3.911 35 HZ2 LYS 4 3HZ LYS 4 -1.204 3.122 -2.556 36 HZ3 LYS 4 1HZ LYS 4 -0.188 2.872 -3.830 37 HA PRO 5 HA PRO 5 -7.030 -0.017 -0.101 38 HB2 PRO 5 2HB PRO 5 -6.814 -0.380 2.663 39 HB3 PRO 5 3HB PRO 5 -7.766 -1.392 1.545 40 HG2 PRO 5 2HG PRO 5 -5.230 -2.072 2.907 41 HG3 PRO 5 3HG PRO 5 -6.432 -3.136 2.158 42 HD2 PRO 5 2HD PRO 5 -3.918 -2.270 1.053 43 HD3 PRO 5 3HD PRO 5 -5.162 -3.301 0.289 44 H GLU 6 H GLU 6 -7.074 2.170 0.611 45 HA GLU 6 HA GLU 6 -4.697 3.297 1.947 46 HB2 GLU 6 2HB GLU 6 -5.638 4.746 -0.523 47 HB3 GLU 6 3HB GLU 6 -4.107 4.841 0.346 48 HG2 GLU 6 2HG GLU 6 -3.567 2.558 -0.460 49 HG3 GLU 6 3HG GLU 6 -5.042 2.570 -1.446 50 H ALA 7 H ALA 7 -5.607 4.316 3.629 51 HA ALA 7 HA ALA 7 -7.628 6.351 3.152 52 HB1 ALA 7 2HB ALA 7 -8.536 4.313 5.182 53 HB2 ALA 7 3HB ALA 7 -9.462 5.480 4.211 54 HB3 ALA 7 1HB ALA 7 -8.822 4.012 3.465 55 HA PRO 8 HA PRO 8 -4.631 7.247 6.531 56 HB2 PRO 8 2HB PRO 8 -4.179 9.906 5.861 57 HB3 PRO 8 3HB PRO 8 -3.238 8.507 5.282 58 HG2 PRO 8 2HG PRO 8 -5.267 10.133 3.818 59 HG3 PRO 8 3HG PRO 8 -3.914 9.160 3.172 60 HD2 PRO 8 2HD PRO 8 -6.675 8.446 3.291 61 HD3 PRO 8 3HD PRO 8 -5.316 7.380 2.831 62 H GLY 9 H GLY 9 -5.172 8.006 8.448 63 HA2 GLY 9 2HA GLY 9 -7.656 9.664 8.797 64 HA3 GLY 9 3HA GLY 9 -7.223 8.319 9.858 65 H GLU 10 H GLU 10 -6.893 9.376 11.770 66 HA GLU 10 HA GLU 10 -4.992 11.662 11.882 67 HB2 GLU 10 2HB GLU 10 -7.467 10.922 13.382 68 HB3 GLU 10 3HB GLU 10 -6.169 11.617 14.350 69 HG2 GLU 10 2HG GLU 10 -5.971 13.496 12.691 70 HG3 GLU 10 3HG GLU 10 -7.398 12.864 11.865 71 H ASP 11 H ASP 11 -4.200 8.833 11.606 72 HA ASP 11 HA ASP 11 -2.158 8.821 13.679 73 HB2 ASP 11 2HB ASP 11 -4.308 7.625 14.604 74 HB3 ASP 11 3HB ASP 11 -3.820 6.287 13.586 75 H ALA 12 H ALA 12 -1.145 9.272 11.534 76 HA ALA 12 HA ALA 12 0.228 6.948 10.658 77 HB1 ALA 12 2HB ALA 12 -2.202 7.465 9.209 78 HB2 ALA 12 3HB ALA 12 -0.844 7.868 8.138 79 HB3 ALA 12 1HB ALA 12 -0.956 6.263 8.886 80 H SER 13 H SER 13 2.147 7.505 9.816 81 HA SER 13 HA SER 13 2.669 10.367 9.117 82 HB2 SER 13 2HB SER 13 3.924 8.738 11.161 83 HB3 SER 13 3HB SER 13 5.111 9.068 9.901 84 HG SER 13 HG SER 13 3.551 10.971 11.315 85 H ALA 14 H ALA 14 5.003 10.310 7.916 86 HA ALA 14 HA ALA 14 4.634 9.134 5.356 87 HB1 ALA 14 2HB ALA 14 7.440 9.588 5.919 88 HB2 ALA 14 3HB ALA 14 6.330 10.529 4.909 89 HB3 ALA 14 1HB ALA 14 6.494 10.904 6.630 90 H GLU 15 H GLU 15 5.792 7.690 8.286 91 HA GLU 15 HA GLU 15 7.214 5.476 7.038 92 HB2 GLU 15 2HB GLU 15 7.499 6.612 9.432 93 HB3 GLU 15 3HB GLU 15 6.239 5.483 9.903 94 HG2 GLU 15 2HG GLU 15 7.854 3.924 10.172 95 HG3 GLU 15 3HG GLU 15 7.987 3.859 8.426 96 H GLU 16 H GLU 16 4.037 5.887 8.657 97 HA GLU 16 HA GLU 16 3.129 3.194 8.639 98 HB2 GLU 16 2HB GLU 16 1.922 5.890 8.849 99 HB3 GLU 16 3HB GLU 16 0.877 4.752 8.049 100 HG2 GLU 16 2HG GLU 16 2.171 3.694 10.529 101 HG3 GLU 16 3HG GLU 16 1.157 5.082 10.807 102 H LEU 17 H LEU 17 3.304 5.583 6.059 103 HA LEU 17 HA LEU 17 1.880 4.149 4.075 104 HB2 LEU 17 2HB LEU 17 3.192 6.604 4.226 105 HB3 LEU 17 3HB LEU 17 4.271 5.695 3.178 106 HG LEU 17 HG LEU 17 2.365 5.169 1.671 107 HD11 LEU 17 2HD1 LEU 17 0.366 5.178 2.832 108 HD12 LEU 17 3HD1 LEU 17 0.819 6.561 3.846 109 HD13 LEU 17 1HD1 LEU 17 0.284 6.810 2.172 110 HD21 LEU 17 1HD2 LEU 17 2.845 7.046 0.542 111 HD22 LEU 17 2HD2 LEU 17 2.076 8.094 1.747 112 HD23 LEU 17 3HD2 LEU 17 3.755 7.594 1.956 113 H SER 18 H SER 18 5.411 4.079 4.784 114 HA SER 18 HA SER 18 6.068 2.099 2.812 115 HB2 SER 18 2HB SER 18 7.658 3.579 4.254 116 HB3 SER 18 3HB SER 18 7.495 2.300 5.477 117 HG SER 18 HG SER 18 9.251 1.998 3.939 118 H ARG 19 H ARG 19 5.052 1.845 6.222 119 HA ARG 19 HA ARG 19 5.146 -1.016 6.438 120 HB2 ARG 19 2HB ARG 19 4.885 0.775 8.301 121 HB3 ARG 19 3HB ARG 19 3.184 0.822 7.865 122 HG2 ARG 19 2HG ARG 19 2.941 -0.762 9.439 123 HG3 ARG 19 3HG ARG 19 3.479 -1.874 8.188 124 HD2 ARG 19 2HD ARG 19 5.834 -1.651 9.029 125 HD3 ARG 19 3HD ARG 19 5.258 -0.529 10.264 126 HE ARG 19 HE ARG 19 4.504 -2.283 11.529 127 HH11 ARG 19 2HH2 ARG 19 4.903 -3.528 8.292 128 HH12 ARG 19 1HH2 ARG 19 4.556 -5.174 8.730 129 HH21 ARG 19 2HH1 ARG 19 4.068 -4.412 12.110 130 HH22 ARG 19 1HH1 ARG 19 4.069 -5.646 10.894 131 H TYR 20 H TYR 20 2.752 1.120 5.036 132 HA TYR 20 HA TYR 20 0.670 -0.874 4.719 133 HB2 TYR 20 2HB TYR 20 0.797 1.915 4.760 134 HB3 TYR 20 3HB TYR 20 0.554 1.610 3.072 135 HD1 TYR 20 1HD TYR 20 -1.305 -0.295 2.594 136 HD2 TYR 20 2HD TYR 20 -1.047 2.169 6.139 137 HE1 TYR 20 1HE TYR 20 -3.683 -0.649 3.016 138 HE2 TYR 20 2HE TYR 20 -3.493 1.864 6.517 139 HH TYR 20 HH TYR 20 -5.463 -0.197 4.372 140 H TYR 21 H TYR 21 2.800 0.881 2.459 141 HA TYR 21 HA TYR 21 2.056 -0.383 0.025 142 HB2 TYR 21 2HB TYR 21 4.302 1.279 1.073 143 HB3 TYR 21 3HB TYR 21 4.735 0.239 -0.254 144 HD1 TYR 21 2HD TYR 21 1.770 2.469 0.599 145 HD2 TYR 21 1HD TYR 21 4.707 1.233 -2.314 146 HE1 TYR 21 2HE TYR 21 0.820 4.082 -1.062 147 HE2 TYR 21 1HE TYR 21 3.781 2.847 -3.947 148 HH TYR 21 HH TYR 21 2.346 4.651 -4.192 149 H ALA 22 H ALA 22 4.292 -1.421 2.576 150 HA ALA 22 HA ALA 22 5.190 -3.805 1.173 151 HB1 ALA 22 2HB ALA 22 6.094 -4.292 3.544 152 HB2 ALA 22 3HB ALA 22 6.702 -2.858 2.698 153 HB3 ALA 22 1HB ALA 22 5.483 -2.687 3.977 154 H SER 23 H SER 23 2.121 -3.168 2.269 155 HA SER 23 HA SER 23 1.605 -5.893 3.324 156 HB2 SER 23 2HB SER 23 0.618 -3.568 4.160 157 HB3 SER 23 3HB SER 23 -0.552 -3.854 2.855 158 HG SER 23 HG SER 23 -1.268 -4.818 4.771 159 H LEU 24 H LEU 24 1.050 -3.915 0.421 160 HA LEU 24 HA LEU 24 -0.817 -5.678 -0.857 161 HB2 LEU 24 2HB LEU 24 -0.892 -4.076 -2.305 162 HB3 LEU 24 3HB LEU 24 0.385 -3.202 -1.468 163 HG LEU 24 HG LEU 24 2.044 -4.345 -3.018 164 HD11 LEU 24 2HD1 LEU 24 0.495 -5.019 -5.241 165 HD12 LEU 24 3HD1 LEU 24 1.264 -6.161 -4.140 166 HD13 LEU 24 1HD1 LEU 24 -0.436 -5.723 -3.911 167 HD21 LEU 24 1HD2 LEU 24 -0.138 -2.645 -4.261 168 HD22 LEU 24 2HD2 LEU 24 1.344 -2.084 -3.440 169 HD23 LEU 24 3HD2 LEU 24 1.461 -2.958 -4.972 170 H ARG 25 H ARG 25 2.719 -5.488 -0.980 171 HA ARG 25 HA ARG 25 3.169 -7.717 -2.743 172 HB2 ARG 25 2HB ARG 25 4.819 -6.265 -0.650 173 HB3 ARG 25 3HB ARG 25 5.425 -7.748 -1.349 174 HG2 ARG 25 2HG ARG 25 4.467 -5.920 -3.459 175 HG3 ARG 25 3HG ARG 25 5.649 -5.150 -2.403 176 HD2 ARG 25 2HD ARG 25 6.945 -7.506 -2.796 177 HD3 ARG 25 3HD ARG 25 5.966 -7.480 -4.271 178 HE ARG 25 HE ARG 25 7.420 -4.997 -3.658 179 HH11 ARG 25 2HH2 ARG 25 7.749 -8.065 -5.292 180 HH12 ARG 25 1HH2 ARG 25 9.040 -7.493 -6.331 181 HH21 ARG 25 2HH1 ARG 25 9.063 -4.305 -4.998 182 HH22 ARG 25 1HH1 ARG 25 9.791 -5.424 -6.117 183 H HIS 26 H HIS 26 1.979 -7.703 0.463 184 HA HIS 26 HA HIS 26 2.816 -10.488 0.940 185 HB2 HIS 26 2HB HIS 26 2.683 -8.406 2.679 186 HB3 HIS 26 3HB HIS 26 1.037 -9.004 2.853 187 HD1 HIS 26 1HD HIS 26 4.303 -11.076 2.440 188 HD2 HIS 26 2HD HIS 26 1.139 -10.340 5.115 189 HE1 HIS 26 1HE HIS 26 4.615 -12.689 4.404 190 H TYR 27 H TYR 27 -0.224 -8.547 0.763 191 HA TYR 27 HA TYR 27 -2.068 -10.686 0.663 192 HB2 TYR 27 2HB TYR 27 -2.910 -8.514 0.932 193 HB3 TYR 27 3HB TYR 27 -2.020 -7.892 -0.453 194 HD1 TYR 27 2HD TYR 27 -4.497 -10.715 0.078 195 HD2 TYR 27 1HD TYR 27 -3.340 -7.263 -2.242 196 HE1 TYR 27 2HE TYR 27 -6.474 -11.040 -1.399 197 HE2 TYR 27 1HE TYR 27 -5.335 -7.590 -3.708 198 HH TYR 27 HH TYR 27 -7.872 -9.769 -2.845 199 H LEU 28 H LEU 28 -0.263 -9.183 -2.069 200 HA LEU 28 HA LEU 28 -1.471 -10.893 -4.035 201 HB2 LEU 28 2HB LEU 28 0.694 -8.867 -3.955 202 HB3 LEU 28 3HB LEU 28 1.061 -10.186 -5.040 203 HG LEU 28 HG LEU 28 -1.371 -8.361 -5.159 204 HD11 LEU 28 2HD1 LEU 28 0.556 -7.295 -6.065 205 HD12 LEU 28 3HD1 LEU 28 1.105 -8.766 -6.884 206 HD13 LEU 28 1HD1 LEU 28 -0.333 -7.898 -7.457 207 HD21 LEU 28 1HD2 LEU 28 -0.961 -11.067 -6.337 208 HD22 LEU 28 2HD2 LEU 28 -2.447 -10.133 -6.070 209 HD23 LEU 28 3HD2 LEU 28 -1.458 -9.831 -7.499 210 H ASN 29 H ASN 29 1.467 -11.305 -2.071 211 HA ASN 29 HA ASN 29 2.233 -13.832 -3.344 212 HB2 ASN 29 2HB ASN 29 3.368 -12.011 -1.404 213 HB3 ASN 29 3HB ASN 29 3.279 -13.577 -0.653 214 HD21 ASN 29 1HD2 ASN 29 4.918 -11.630 -3.012 215 HD22 ASN 29 2HD2 ASN 29 6.026 -12.962 -3.448 216 H LEU 30 H LEU 30 -0.042 -12.904 -0.885 217 HA LEU 30 HA LEU 30 -0.236 -15.436 0.408 218 HB2 LEU 30 2HB LEU 30 -1.541 -12.817 0.517 219 HB3 LEU 30 3HB LEU 30 -2.747 -14.071 0.600 220 HG LEU 30 HG LEU 30 -0.377 -13.638 2.466 221 HD11 LEU 30 2HD1 LEU 30 -2.333 -12.149 2.776 222 HD12 LEU 30 3HD1 LEU 30 -3.397 -13.568 2.900 223 HD13 LEU 30 1HD1 LEU 30 -2.155 -13.272 4.134 224 HD21 LEU 30 1HD2 LEU 30 -0.541 -16.007 2.427 225 HD22 LEU 30 2HD2 LEU 30 -1.542 -15.544 3.797 226 HD23 LEU 30 3HD2 LEU 30 -2.308 -15.976 2.249 227 H VAL 31 H VAL 31 -0.949 -14.748 -2.726 228 HA VAL 31 HA VAL 31 -3.008 -16.917 -2.933 229 HB VAL 31 HB VAL 31 -2.649 -14.435 -4.636 230 HG11 VAL 31 2HG1 VAL 31 -5.104 -16.058 -5.085 231 HG12 VAL 31 3HG1 VAL 31 -4.017 -15.253 -6.235 232 HG13 VAL 31 1HG1 VAL 31 -3.634 -16.856 -5.607 233 HG21 VAL 31 1HG2 VAL 31 -4.629 -13.561 -3.775 234 HG22 VAL 31 2HG2 VAL 31 -5.153 -15.113 -3.075 235 HG23 VAL 31 3HG2 VAL 31 -3.838 -14.197 -2.338 236 H THR 32 H THR 32 -1.507 -15.517 -5.738 237 HA THR 32 HA THR 32 -0.447 -18.030 -6.597 238 HB THR 32 HB THR 32 0.092 -15.315 -7.872 239 HG1 THR 32 1HG THR 32 -1.904 -15.451 -8.803 240 HG21 THR 32 1HG2 THR 32 -0.015 -18.185 -8.819 241 HG22 THR 32 2HG2 THR 32 -0.584 -16.932 -9.925 242 HG23 THR 32 3HG2 THR 32 1.070 -16.863 -9.325 243 H ARG 33 H ARG 33 1.993 -17.374 -7.793 244 HA ARG 33 HA ARG 33 4.256 -16.989 -7.458 245 HB2 ARG 33 2HB ARG 33 3.381 -15.154 -5.713 246 HB3 ARG 33 3HB ARG 33 3.905 -16.328 -4.521 247 HG2 ARG 33 2HG ARG 33 5.987 -15.593 -4.681 248 HG3 ARG 33 3HG ARG 33 6.060 -16.088 -6.378 249 HD2 ARG 33 2HD ARG 33 4.998 -13.927 -7.043 250 HD3 ARG 33 3HD ARG 33 4.891 -13.451 -5.362 251 HE ARG 33 HE ARG 33 7.216 -12.971 -5.333 252 HH11 ARG 33 2HH2 ARG 33 6.414 -14.544 -8.338 253 HH12 ARG 33 1HH2 ARG 33 7.985 -14.263 -9.038 254 HH21 ARG 33 2HH1 ARG 33 9.163 -12.758 -6.089 255 HH22 ARG 33 1HH1 ARG 33 9.605 -13.362 -7.694 256 H GLN 34 H GLN 34 2.471 -18.504 -4.837 257 HA GLN 34 HA GLN 34 4.496 -20.507 -4.225 258 HB2 GLN 34 2HB GLN 34 1.586 -20.161 -3.383 259 HB3 GLN 34 3HB GLN 34 2.625 -21.474 -2.816 260 HG2 GLN 34 2HG GLN 34 3.229 -18.500 -2.441 261 HG3 GLN 34 3HG GLN 34 2.536 -19.561 -1.218 262 HE21 GLN 34 1HE2 GLN 34 3.906 -21.480 -0.494 263 HE22 GLN 34 2HE2 GLN 34 5.657 -21.199 -0.571 264 H ARG 35 H ARG 35 4.960 -21.498 -6.112 265 HA ARG 35 HA ARG 35 3.097 -22.878 -7.798 266 HB2 ARG 35 2HB ARG 35 5.052 -24.143 -8.608 267 HB3 ARG 35 3HB ARG 35 5.375 -22.409 -8.543 268 HG2 ARG 35 2HG ARG 35 6.709 -22.638 -6.540 269 HG3 ARG 35 3HG ARG 35 6.269 -24.340 -6.343 270 HD2 ARG 35 2HD ARG 35 7.664 -25.086 -7.971 271 HD3 ARG 35 3HD ARG 35 7.486 -23.628 -8.965 272 HE ARG 35 HE ARG 35 8.883 -22.969 -6.565 273 HH11 ARG 35 2HH2 ARG 35 9.422 -24.562 -9.620 274 HH12 ARG 35 1HH2 ARG 35 11.117 -24.193 -9.677 275 HH21 ARG 35 2HH1 ARG 35 11.073 -22.473 -6.641 276 HH22 ARG 35 1HH1 ARG 35 12.032 -23.009 -7.984 277 H TYR 36 H TYR 36 2.503 -24.970 -7.909 278 HA TYR 36 HA TYR 36 2.739 -26.642 -5.432 279 HB2 TYR 36 2HB TYR 36 0.510 -25.586 -6.102 280 HB3 TYR 36 3HB TYR 36 0.486 -26.682 -7.469 281 HD1 TYR 36 1HD TYR 36 0.692 -29.269 -6.909 282 HD2 TYR 36 2HD TYR 36 -0.334 -26.222 -4.018 283 HE1 TYR 36 1HE TYR 36 -0.313 -30.996 -5.428 284 HE2 TYR 36 2HE TYR 36 -1.369 -27.948 -2.572 285 HH TYR 36 HH TYR 36 -2.374 -30.745 -3.391 286 HN1 NH2 37 2HN NH2 37 3.103 -28.602 -9.038 287 HN2 NH2 37 1HN NH2 37 2.234 -27.069 -9.015 Start of MODEL 12 1 H1 TYR 1 1H TYR 1 -10.145 -7.612 -9.582 2 H2 TYR 1 2H TYR 1 -8.892 -8.587 -9.999 3 H3 TYR 1 3H TYR 1 -10.345 -9.256 -9.590 4 HA TYR 1 HA TYR 1 -9.824 -9.315 -7.464 5 HB2 TYR 1 2HB TYR 1 -7.228 -8.301 -8.649 6 HB3 TYR 1 3HB TYR 1 -7.385 -8.479 -6.917 7 HD1 TYR 1 1HD TYR 1 -8.082 -10.734 -5.908 8 HD2 TYR 1 2HD TYR 1 -6.781 -10.269 -10.017 9 HE1 TYR 1 1HE TYR 1 -7.623 -13.165 -6.055 10 HE2 TYR 1 2HE TYR 1 -6.363 -12.711 -10.143 11 HH TYR 1 HH TYR 1 -7.219 -14.841 -8.905 12 HA PRO 2 HA PRO 2 -10.767 -5.375 -5.646 13 HB2 PRO 2 2HB PRO 2 -9.916 -5.721 -3.022 14 HB3 PRO 2 3HB PRO 2 -11.432 -6.374 -3.699 15 HG2 PRO 2 2HG PRO 2 -8.898 -7.810 -3.056 16 HG3 PRO 2 3HG PRO 2 -10.571 -8.435 -3.139 17 HD2 PRO 2 2HD PRO 2 -8.530 -8.669 -5.090 18 HD3 PRO 2 3HD PRO 2 -10.248 -9.109 -5.302 19 H ALA 3 H ALA 3 -9.817 -3.387 -4.999 20 HA ALA 3 HA ALA 3 -6.942 -3.168 -5.593 21 HB1 ALA 3 2HB ALA 3 -8.825 -1.632 -6.500 22 HB2 ALA 3 3HB ALA 3 -8.806 -0.880 -4.887 23 HB3 ALA 3 1HB ALA 3 -7.342 -0.880 -5.896 24 H LYS 4 H LYS 4 -5.569 -1.808 -4.088 25 HA LYS 4 HA LYS 4 -6.116 -2.539 -1.261 26 HB2 LYS 4 2HB LYS 4 -3.684 -2.355 -2.912 27 HB3 LYS 4 3HB LYS 4 -3.558 -1.330 -1.510 28 HG2 LYS 4 2HG LYS 4 -2.830 -3.383 -0.644 29 HG3 LYS 4 3HG LYS 4 -4.477 -3.394 -0.141 30 HD2 LYS 4 2HD LYS 4 -4.315 -4.591 -2.816 31 HD3 LYS 4 3HD LYS 4 -3.135 -5.323 -1.743 32 HE2 LYS 4 2HE LYS 4 -4.988 -6.666 -1.445 33 HE3 LYS 4 3HE LYS 4 -5.020 -5.612 -0.031 34 HZ1 LYS 4 2HZ LYS 4 -6.524 -4.583 -2.278 35 HZ2 LYS 4 3HZ LYS 4 -7.090 -6.015 -1.733 36 HZ3 LYS 4 1HZ LYS 4 -6.975 -4.718 -0.731 37 HA PRO 5 HA PRO 5 -6.938 1.598 -0.092 38 HB2 PRO 5 2HB PRO 5 -5.609 2.014 2.242 39 HB3 PRO 5 3HB PRO 5 -7.019 0.935 2.118 40 HG2 PRO 5 2HG PRO 5 -4.113 0.201 2.337 41 HG3 PRO 5 3HG PRO 5 -5.557 -0.683 2.921 42 HD2 PRO 5 2HD PRO 5 -4.085 -1.158 0.572 43 HD3 PRO 5 3HD PRO 5 -5.695 -1.845 0.958 44 H GLU 6 H GLU 6 -6.081 3.770 0.213 45 HA GLU 6 HA GLU 6 -3.334 4.195 -0.819 46 HB2 GLU 6 2HB GLU 6 -5.692 5.680 -1.981 47 HB3 GLU 6 3HB GLU 6 -4.052 5.575 -2.582 48 HG2 GLU 6 2HG GLU 6 -6.119 3.317 -2.600 49 HG3 GLU 6 3HG GLU 6 -5.745 4.365 -3.949 50 H ALA 7 H ALA 7 -2.453 5.497 0.569 51 HA ALA 7 HA ALA 7 -1.952 7.284 1.859 52 HB1 ALA 7 2HB ALA 7 -3.748 8.535 0.407 53 HB2 ALA 7 3HB ALA 7 -4.758 8.388 1.855 54 HB3 ALA 7 1HB ALA 7 -3.213 9.255 1.933 55 HA PRO 8 HA PRO 8 -3.248 5.663 5.795 56 HB2 PRO 8 2HB PRO 8 -2.400 7.642 7.547 57 HB3 PRO 8 3HB PRO 8 -1.345 6.428 6.773 58 HG2 PRO 8 2HG PRO 8 -1.615 9.326 6.151 59 HG3 PRO 8 3HG PRO 8 -0.250 8.217 5.842 60 HD2 PRO 8 2HD PRO 8 -2.266 9.102 3.997 61 HD3 PRO 8 3HD PRO 8 -1.001 7.889 3.693 62 H GLY 9 H GLY 9 -4.985 5.707 7.105 63 HA2 GLY 9 2HA GLY 9 -7.086 7.741 6.650 64 HA3 GLY 9 3HA GLY 9 -7.258 6.206 7.512 65 H GLU 10 H GLU 10 -7.983 6.793 9.508 66 HA GLU 10 HA GLU 10 -6.692 9.063 10.903 67 HB2 GLU 10 2HB GLU 10 -9.293 8.624 10.431 68 HB3 GLU 10 3HB GLU 10 -9.191 7.773 11.959 69 HG2 GLU 10 2HG GLU 10 -8.786 9.698 13.179 70 HG3 GLU 10 3HG GLU 10 -7.880 10.480 11.898 71 H ASP 11 H ASP 11 -5.495 6.377 10.649 72 HA ASP 11 HA ASP 11 -4.652 5.964 13.403 73 HB2 ASP 11 2HB ASP 11 -6.918 4.664 12.975 74 HB3 ASP 11 3HB ASP 11 -5.917 3.520 12.113 75 H ALA 12 H ALA 12 -2.823 6.760 12.070 76 HA ALA 12 HA ALA 12 -0.834 4.895 11.531 77 HB1 ALA 12 2HB ALA 12 -2.564 5.530 9.130 78 HB2 ALA 12 3HB ALA 12 -0.820 5.327 8.894 79 HB3 ALA 12 1HB ALA 12 -1.776 4.010 9.593 80 H SER 13 H SER 13 1.076 5.941 11.420 81 HA SER 13 HA SER 13 1.128 8.894 11.044 82 HB2 SER 13 2HB SER 13 2.530 7.147 12.813 83 HB3 SER 13 3HB SER 13 3.731 7.752 11.666 84 HG SER 13 HG SER 13 3.337 9.163 13.489 85 H ALA 14 H ALA 14 3.481 9.479 10.026 86 HA ALA 14 HA ALA 14 3.485 8.901 7.254 87 HB1 ALA 14 2HB ALA 14 4.570 10.867 8.224 88 HB2 ALA 14 3HB ALA 14 5.725 9.839 9.100 89 HB3 ALA 14 1HB ALA 14 5.765 9.910 7.328 90 H GLU 15 H GLU 15 4.687 6.940 9.861 91 HA GLU 15 HA GLU 15 6.442 5.302 8.153 92 HB2 GLU 15 2HB GLU 15 6.859 5.917 10.630 93 HB3 GLU 15 3HB GLU 15 5.625 4.710 11.025 94 HG2 GLU 15 2HG GLU 15 6.924 2.938 10.012 95 HG3 GLU 15 3HG GLU 15 8.006 4.089 9.227 96 H GLU 16 H GLU 16 3.321 4.876 9.901 97 HA GLU 16 HA GLU 16 2.774 2.184 9.168 98 HB2 GLU 16 2HB GLU 16 1.130 4.593 9.858 99 HB3 GLU 16 3HB GLU 16 0.327 3.241 9.090 100 HG2 GLU 16 2HG GLU 16 1.962 2.173 11.217 101 HG3 GLU 16 3HG GLU 16 1.116 3.582 11.846 102 H LEU 17 H LEU 17 2.516 5.171 7.268 103 HA LEU 17 HA LEU 17 1.145 4.148 5.043 104 HB2 LEU 17 2HB LEU 17 2.479 6.517 5.673 105 HB3 LEU 17 3HB LEU 17 3.450 5.891 4.345 106 HG LEU 17 HG LEU 17 0.471 6.434 4.369 107 HD11 LEU 17 2HD1 LEU 17 2.397 7.701 2.421 108 HD12 LEU 17 3HD1 LEU 17 0.956 8.388 3.176 109 HD13 LEU 17 1HD1 LEU 17 2.457 8.256 4.100 110 HD21 LEU 17 1HD2 LEU 17 0.871 4.481 2.894 111 HD22 LEU 17 2HD2 LEU 17 0.424 5.908 1.964 112 HD23 LEU 17 3HD2 LEU 17 2.132 5.399 2.042 113 H SER 18 H SER 18 4.657 3.895 5.765 114 HA SER 18 HA SER 18 5.368 2.484 3.327 115 HB2 SER 18 2HB SER 18 6.701 2.509 6.067 116 HB3 SER 18 3HB SER 18 7.370 1.751 4.614 117 HG SER 18 HG SER 18 6.549 4.323 4.188 118 H ARG 19 H ARG 19 4.187 1.441 6.541 119 HA ARG 19 HA ARG 19 4.340 -1.407 5.933 120 HB2 ARG 19 2HB ARG 19 4.173 -0.253 8.269 121 HB3 ARG 19 3HB ARG 19 2.457 -0.093 7.927 122 HG2 ARG 19 2HG ARG 19 2.404 -2.074 9.043 123 HG3 ARG 19 3HG ARG 19 2.602 -2.716 7.427 124 HD2 ARG 19 2HD ARG 19 4.537 -3.708 7.985 125 HD3 ARG 19 3HD ARG 19 5.235 -2.165 8.495 126 HE ARG 19 HE ARG 19 3.373 -3.309 10.422 127 HH11 ARG 19 2HH2 ARG 19 6.745 -3.278 9.498 128 HH12 ARG 19 1HH2 ARG 19 7.291 -3.879 11.047 129 HH21 ARG 19 2HH1 ARG 19 4.117 -4.051 12.396 130 HH22 ARG 19 1HH1 ARG 19 5.814 -4.432 12.580 131 H TYR 20 H TYR 20 1.916 1.080 5.381 132 HA TYR 20 HA TYR 20 -0.225 -0.679 4.645 133 HB2 TYR 20 2HB TYR 20 0.031 1.997 5.289 134 HB3 TYR 20 3HB TYR 20 -0.129 2.122 3.560 135 HD1 TYR 20 1HD TYR 20 -1.782 -0.250 6.018 136 HD2 TYR 20 2HD TYR 20 -2.254 3.167 3.411 137 HE1 TYR 20 1HE TYR 20 -4.215 -0.342 6.357 138 HE2 TYR 20 2HE TYR 20 -4.692 3.156 3.877 139 HH TYR 20 HH TYR 20 -6.251 0.621 5.847 140 H TYR 21 H TYR 21 2.119 1.191 2.757 141 HA TYR 21 HA TYR 21 1.226 0.187 0.180 142 HB2 TYR 21 2HB TYR 21 3.071 2.183 1.208 143 HB3 TYR 21 3HB TYR 21 3.901 1.205 0.031 144 HD1 TYR 21 2HD TYR 21 2.773 0.859 -2.274 145 HD2 TYR 21 1HD TYR 21 1.519 3.841 0.547 146 HE1 TYR 21 2HE TYR 21 1.706 2.162 -4.126 147 HE2 TYR 21 1HE TYR 21 0.473 5.163 -1.299 148 HH TYR 21 HH TYR 21 0.222 3.983 -4.599 149 H ALA 22 H ALA 22 3.714 -0.867 2.511 150 HA ALA 22 HA ALA 22 4.729 -2.893 0.650 151 HB1 ALA 22 2HB ALA 22 6.419 -3.265 2.275 152 HB2 ALA 22 3HB ALA 22 6.158 -1.517 2.211 153 HB3 ALA 22 1HB ALA 22 5.481 -2.464 3.556 154 H SER 23 H SER 23 1.962 -2.802 2.453 155 HA SER 23 HA SER 23 1.967 -5.628 3.325 156 HB2 SER 23 2HB SER 23 0.442 -3.283 3.986 157 HB3 SER 23 3HB SER 23 -0.676 -4.452 3.317 158 HG SER 23 HG SER 23 -0.070 -4.550 5.666 159 H LEU 24 H LEU 24 0.911 -3.720 0.566 160 HA LEU 24 HA LEU 24 -0.961 -5.598 -0.518 161 HB2 LEU 24 2HB LEU 24 -1.290 -3.928 -1.929 162 HB3 LEU 24 3HB LEU 24 0.044 -3.045 -1.235 163 HG LEU 24 HG LEU 24 1.494 -4.250 -3.023 164 HD11 LEU 24 2HD1 LEU 24 -0.431 -5.984 -3.545 165 HD12 LEU 24 3HD1 LEU 24 -1.179 -4.658 -4.425 166 HD13 LEU 24 1HD1 LEU 24 0.429 -5.248 -4.899 167 HD21 LEU 24 1HD2 LEU 24 0.834 -2.662 -4.740 168 HD22 LEU 24 2HD2 LEU 24 -0.702 -2.357 -3.897 169 HD23 LEU 24 3HD2 LEU 24 0.838 -1.906 -3.134 170 H ARG 25 H ARG 25 2.517 -5.115 -1.148 171 HA ARG 25 HA ARG 25 2.836 -7.227 -2.989 172 HB2 ARG 25 2HB ARG 25 4.731 -5.744 -1.154 173 HB3 ARG 25 3HB ARG 25 5.294 -7.195 -1.957 174 HG2 ARG 25 2HG ARG 25 4.081 -5.698 -4.043 175 HG3 ARG 25 3HG ARG 25 4.922 -4.507 -3.045 176 HD2 ARG 25 2HD ARG 25 6.942 -6.162 -3.138 177 HD3 ARG 25 3HD ARG 25 6.045 -6.961 -4.442 178 HE ARG 25 HE ARG 25 6.309 -4.113 -4.884 179 HH11 ARG 25 2HH2 ARG 25 8.151 -7.075 -5.184 180 HH12 ARG 25 1HH2 ARG 25 9.222 -6.436 -6.388 181 HH21 ARG 25 2HH1 ARG 25 7.690 -3.308 -6.459 182 HH22 ARG 25 1HH1 ARG 25 8.878 -4.344 -7.167 183 H HIS 26 H HIS 26 2.399 -7.414 0.392 184 HA HIS 26 HA HIS 26 3.434 -10.112 0.684 185 HB2 HIS 26 2HB HIS 26 3.274 -8.201 2.465 186 HB3 HIS 26 3HB HIS 26 1.584 -8.663 2.609 187 HD1 HIS 26 1HD HIS 26 1.825 -9.663 5.007 188 HD2 HIS 26 2HD HIS 26 4.546 -11.194 2.208 189 HE1 HIS 26 1HE HIS 26 2.919 -11.720 6.095 190 H TYR 27 H TYR 27 0.123 -8.670 0.862 191 HA TYR 27 HA TYR 27 -1.360 -11.089 0.713 192 HB2 TYR 27 2HB TYR 27 -2.734 -9.369 1.257 193 HB3 TYR 27 3HB TYR 27 -1.879 -8.199 0.263 194 HD1 TYR 27 1HD TYR 27 -4.577 -10.748 0.252 195 HD2 TYR 27 2HD TYR 27 -2.340 -7.927 -2.121 196 HE1 TYR 27 1HE TYR 27 -6.271 -10.928 -1.577 197 HE2 TYR 27 2HE TYR 27 -4.003 -8.132 -3.949 198 HH TYR 27 HH TYR 27 -5.938 -9.093 -4.625 199 H LEU 28 H LEU 28 0.001 -9.105 -1.928 200 HA LEU 28 HA LEU 28 -1.171 -10.493 -4.100 201 HB2 LEU 28 2HB LEU 28 -0.098 -8.838 -5.123 202 HB3 LEU 28 3HB LEU 28 0.812 -8.479 -3.691 203 HG LEU 28 HG LEU 28 2.524 -10.253 -4.456 204 HD11 LEU 28 2HD1 LEU 28 2.539 -10.453 -7.014 205 HD12 LEU 28 3HD1 LEU 28 1.388 -11.459 -6.163 206 HD13 LEU 28 1HD1 LEU 28 0.825 -9.978 -6.963 207 HD21 LEU 28 1HD2 LEU 28 3.225 -8.450 -6.365 208 HD22 LEU 28 2HD2 LEU 28 2.102 -7.490 -5.383 209 HD23 LEU 28 3HD2 LEU 28 3.507 -8.305 -4.643 210 H ASN 29 H ASN 29 1.813 -11.247 -2.280 211 HA ASN 29 HA ASN 29 2.508 -13.535 -3.852 212 HB2 ASN 29 2HB ASN 29 3.713 -12.045 -1.830 213 HB3 ASN 29 3HB ASN 29 3.394 -13.585 -1.037 214 HD21 ASN 29 1HD2 ASN 29 5.966 -12.322 -1.869 215 HD22 ASN 29 2HD2 ASN 29 6.686 -13.554 -2.913 216 H LEU 30 H LEU 30 0.234 -13.037 -1.272 217 HA LEU 30 HA LEU 30 -0.178 -15.821 -0.582 218 HB2 LEU 30 2HB LEU 30 -1.130 -13.196 0.264 219 HB3 LEU 30 3HB LEU 30 -2.496 -14.263 0.017 220 HG LEU 30 HG LEU 30 -0.102 -14.690 1.854 221 HD11 LEU 30 2HD1 LEU 30 -2.032 -14.633 3.571 222 HD12 LEU 30 3HD1 LEU 30 -1.553 -13.104 2.810 223 HD13 LEU 30 1HD1 LEU 30 -3.017 -13.950 2.264 224 HD21 LEU 30 1HD2 LEU 30 -0.533 -16.891 1.383 225 HD22 LEU 30 2HD2 LEU 30 -1.762 -16.661 2.630 226 HD23 LEU 30 3HD2 LEU 30 -2.221 -16.604 0.919 227 H VAL 31 H VAL 31 -0.944 -14.113 -3.392 228 HA VAL 31 HA VAL 31 -3.031 -16.130 -4.166 229 HB VAL 31 HB VAL 31 -2.416 -13.336 -5.189 230 HG11 VAL 31 2HG1 VAL 31 -3.041 -14.428 -7.166 231 HG12 VAL 31 3HG1 VAL 31 -4.270 -15.419 -6.352 232 HG13 VAL 31 1HG1 VAL 31 -4.529 -13.675 -6.596 233 HG21 VAL 31 1HG2 VAL 31 -4.066 -12.585 -3.882 234 HG22 VAL 31 2HG2 VAL 31 -5.182 -13.879 -4.375 235 HG23 VAL 31 3HG2 VAL 31 -4.056 -14.140 -3.046 236 H THR 32 H THR 32 0.266 -15.367 -4.493 237 HA THR 32 HA THR 32 0.579 -16.267 -7.255 238 HB THR 32 HB THR 32 2.786 -15.926 -5.180 239 HG1 THR 32 1HG THR 32 1.311 -14.036 -6.653 240 HG21 THR 32 1HG2 THR 32 4.023 -16.507 -7.023 241 HG22 THR 32 2HG2 THR 32 2.677 -16.212 -8.161 242 HG23 THR 32 3HG2 THR 32 3.670 -14.876 -7.585 243 H ARG 33 H ARG 33 2.478 -18.065 -7.445 244 HA ARG 33 HA ARG 33 1.252 -20.523 -6.678 245 HB2 ARG 33 2HB ARG 33 3.692 -19.715 -8.146 246 HB3 ARG 33 3HB ARG 33 4.001 -21.096 -7.089 247 HG2 ARG 33 2HG ARG 33 1.786 -22.068 -8.043 248 HG3 ARG 33 3HG ARG 33 1.966 -20.877 -9.332 249 HD2 ARG 33 2HD ARG 33 4.111 -21.833 -9.984 250 HD3 ARG 33 3HD ARG 33 4.160 -22.862 -8.549 251 HE ARG 33 HE ARG 33 2.774 -23.401 -11.026 252 HH11 ARG 33 2HH2 ARG 33 2.516 -24.025 -7.580 253 HH12 ARG 33 1HH2 ARG 33 1.471 -25.401 -7.781 254 HH21 ARG 33 2HH1 ARG 33 1.508 -25.228 -11.255 255 HH22 ARG 33 1HH1 ARG 33 0.945 -26.074 -9.842 256 H GLN 34 H GLN 34 4.025 -18.901 -5.335 257 HA GLN 34 HA GLN 34 5.292 -19.115 -3.467 258 HB2 GLN 34 2HB GLN 34 2.643 -20.046 -2.310 259 HB3 GLN 34 3HB GLN 34 4.092 -19.900 -1.342 260 HG2 GLN 34 2HG GLN 34 3.785 -17.457 -2.916 261 HG3 GLN 34 3HG GLN 34 2.248 -17.870 -2.159 262 HE21 GLN 34 1HE2 GLN 34 2.169 -16.370 -0.517 263 HE22 GLN 34 2HE2 GLN 34 3.403 -16.298 0.773 264 H ARG 35 H ARG 35 6.347 -20.612 -1.996 265 HA ARG 35 HA ARG 35 7.690 -22.459 -1.771 266 HB2 ARG 35 2HB ARG 35 5.232 -22.858 -0.822 267 HB3 ARG 35 3HB ARG 35 5.173 -24.135 -1.999 268 HG2 ARG 35 2HG ARG 35 7.555 -23.941 -0.110 269 HG3 ARG 35 3HG ARG 35 5.999 -24.477 0.489 270 HD2 ARG 35 2HD ARG 35 6.625 -26.517 -0.052 271 HD3 ARG 35 3HD ARG 35 6.191 -26.097 -1.713 272 HE ARG 35 HE ARG 35 8.826 -25.290 -1.484 273 HH11 ARG 35 2HH2 ARG 35 7.201 -28.353 -1.037 274 HH12 ARG 35 1HH2 ARG 35 8.627 -29.311 -1.315 275 HH21 ARG 35 2HH1 ARG 35 10.633 -26.534 -1.931 276 HH22 ARG 35 1HH1 ARG 35 10.554 -28.269 -1.802 277 H TYR 36 H TYR 36 8.910 -22.406 -3.680 278 HA TYR 36 HA TYR 36 9.829 -23.202 -5.612 279 HB2 TYR 36 2HB TYR 36 9.956 -25.332 -4.705 280 HB3 TYR 36 3HB TYR 36 8.249 -25.632 -4.784 281 HD1 TYR 36 2HD TYR 36 11.274 -25.307 -6.914 282 HD2 TYR 36 1HD TYR 36 7.178 -26.610 -6.616 283 HE1 TYR 36 2HE TYR 36 11.521 -26.564 -9.051 284 HE2 TYR 36 1HE TYR 36 7.427 -27.887 -8.749 285 HH TYR 36 HH TYR 36 10.540 -28.110 -10.457 286 HN1 NH2 37 2HN NH2 37 7.657 -21.810 -7.967 287 HN2 NH2 37 1HN NH2 37 9.046 -21.457 -6.930 Start of MODEL 13 1 H1 TYR 1 1H TYR 1 -15.935 -3.556 -4.237 2 H2 TYR 1 2H TYR 1 -14.614 -2.562 -4.249 3 H3 TYR 1 3H TYR 1 -15.454 -2.833 -5.641 4 HA TYR 1 HA TYR 1 -14.756 -5.322 -4.829 5 HB2 TYR 1 2HB TYR 1 -13.819 -3.399 -6.945 6 HB3 TYR 1 3HB TYR 1 -12.875 -4.846 -6.682 7 HD1 TYR 1 2HD TYR 1 -16.407 -3.704 -7.407 8 HD2 TYR 1 1HD TYR 1 -13.530 -6.936 -7.590 9 HE1 TYR 1 2HE TYR 1 -17.985 -5.054 -8.742 10 HE2 TYR 1 1HE TYR 1 -15.108 -8.254 -8.961 11 HH TYR 1 HH TYR 1 -17.086 -8.195 -10.133 12 HA PRO 2 HA PRO 2 -11.097 -4.835 -2.319 13 HB2 PRO 2 2HB PRO 2 -9.609 -7.061 -2.984 14 HB3 PRO 2 3HB PRO 2 -11.043 -7.084 -1.920 15 HG2 PRO 2 2HG PRO 2 -10.800 -7.965 -4.770 16 HG3 PRO 2 3HG PRO 2 -11.895 -8.566 -3.491 17 HD2 PRO 2 2HD PRO 2 -12.501 -6.735 -5.565 18 HD3 PRO 2 3HD PRO 2 -13.536 -7.095 -4.153 19 H ALA 3 H ALA 3 -9.329 -3.616 -2.575 20 HA ALA 3 HA ALA 3 -7.456 -3.871 -4.748 21 HB1 ALA 3 2HB ALA 3 -7.742 -1.726 -5.742 22 HB2 ALA 3 3HB ALA 3 -9.410 -2.305 -5.580 23 HB3 ALA 3 1HB ALA 3 -8.766 -1.138 -4.407 24 H LYS 4 H LYS 4 -5.571 -2.367 -4.229 25 HA LYS 4 HA LYS 4 -4.586 -2.580 -1.670 26 HB2 LYS 4 2HB LYS 4 -3.322 -1.997 -3.698 27 HB3 LYS 4 3HB LYS 4 -3.910 -0.347 -3.620 28 HG2 LYS 4 2HG LYS 4 -2.545 -1.459 -1.154 29 HG3 LYS 4 3HG LYS 4 -1.558 -1.204 -2.585 30 HD2 LYS 4 2HD LYS 4 -2.561 1.212 -2.612 31 HD3 LYS 4 3HD LYS 4 -3.021 0.878 -0.941 32 HE2 LYS 4 2HE LYS 4 -0.299 0.026 -1.263 33 HE3 LYS 4 3HE LYS 4 -0.431 1.559 -2.115 34 HZ1 LYS 4 2HZ LYS 4 -1.273 2.593 -0.050 35 HZ2 LYS 4 3HZ LYS 4 -1.157 1.143 0.726 36 HZ3 LYS 4 1HZ LYS 4 0.187 1.926 0.161 37 HA PRO 5 HA PRO 5 -7.497 0.406 0.106 38 HB2 PRO 5 2HB PRO 5 -7.399 -0.476 2.731 39 HB3 PRO 5 3HB PRO 5 -8.418 -1.185 1.457 40 HG2 PRO 5 2HG PRO 5 -5.921 -2.290 2.651 41 HG3 PRO 5 3HG PRO 5 -7.280 -3.133 1.858 42 HD2 PRO 5 2HD PRO 5 -4.745 -2.459 0.719 43 HD3 PRO 5 3HD PRO 5 -6.152 -3.155 -0.115 44 H GLU 6 H GLU 6 -7.236 2.210 1.622 45 HA GLU 6 HA GLU 6 -4.957 2.754 3.153 46 HB2 GLU 6 2HB GLU 6 -3.779 2.869 0.971 47 HB3 GLU 6 3HB GLU 6 -4.913 4.093 0.413 48 HG2 GLU 6 2HG GLU 6 -4.020 5.613 2.165 49 HG3 GLU 6 3HG GLU 6 -2.949 4.327 2.742 50 H ALA 7 H ALA 7 -5.429 4.415 4.462 51 HA ALA 7 HA ALA 7 -7.198 6.617 3.701 52 HB1 ALA 7 2HB ALA 7 -8.897 5.057 4.328 53 HB2 ALA 7 3HB ALA 7 -8.018 4.576 5.797 54 HB3 ALA 7 1HB ALA 7 -8.717 6.206 5.669 55 HA PRO 8 HA PRO 8 -3.849 7.762 6.653 56 HB2 PRO 8 2HB PRO 8 -3.230 10.207 5.494 57 HB3 PRO 8 3HB PRO 8 -2.476 8.645 5.082 58 HG2 PRO 8 2HG PRO 8 -4.489 10.215 3.539 59 HG3 PRO 8 3HG PRO 8 -3.294 9.019 2.957 60 HD2 PRO 8 2HD PRO 8 -6.086 8.616 3.434 61 HD3 PRO 8 3HD PRO 8 -4.877 7.367 3.033 62 H GLY 9 H GLY 9 -4.123 8.937 8.424 63 HA2 GLY 9 2HA GLY 9 -6.371 10.909 8.647 64 HA3 GLY 9 3HA GLY 9 -6.110 9.636 9.847 65 H GLU 10 H GLU 10 -5.580 10.895 11.617 66 HA GLU 10 HA GLU 10 -3.402 12.890 11.374 67 HB2 GLU 10 2HB GLU 10 -5.865 12.826 12.872 68 HB3 GLU 10 3HB GLU 10 -4.541 12.869 14.023 69 HG2 GLU 10 2HG GLU 10 -3.568 14.770 12.494 70 HG3 GLU 10 3HG GLU 10 -5.172 14.824 11.775 71 H ASP 11 H ASP 11 -2.994 9.899 11.401 72 HA ASP 11 HA ASP 11 -0.708 9.884 13.231 73 HB2 ASP 11 2HB ASP 11 -2.859 9.015 14.465 74 HB3 ASP 11 3HB ASP 11 -2.617 7.547 13.550 75 H ALA 12 H ALA 12 0.198 9.980 11.040 76 HA ALA 12 HA ALA 12 1.341 7.537 10.267 77 HB1 ALA 12 2HB ALA 12 -1.044 8.395 8.601 78 HB2 ALA 12 3HB ALA 12 0.335 7.581 7.827 79 HB3 ALA 12 1HB ALA 12 -0.554 6.765 9.116 80 H SER 13 H SER 13 3.125 7.915 9.088 81 HA SER 13 HA SER 13 3.536 10.606 7.865 82 HB2 SER 13 2HB SER 13 5.022 9.488 10.008 83 HB3 SER 13 3HB SER 13 6.038 9.279 8.577 84 HG SER 13 HG SER 13 6.389 11.348 9.330 85 H ALA 14 H ALA 14 5.651 10.336 6.372 86 HA ALA 14 HA ALA 14 5.048 8.805 4.103 87 HB1 ALA 14 2HB ALA 14 6.544 10.623 3.898 88 HB2 ALA 14 3HB ALA 14 7.617 10.023 5.181 89 HB3 ALA 14 1HB ALA 14 7.551 9.194 3.612 90 H GLU 15 H GLU 15 6.450 7.627 7.070 91 HA GLU 15 HA GLU 15 7.589 5.189 5.926 92 HB2 GLU 15 2HB GLU 15 8.422 6.380 8.015 93 HB3 GLU 15 3HB GLU 15 6.976 5.806 8.845 94 HG2 GLU 15 2HG GLU 15 8.285 3.595 7.405 95 HG3 GLU 15 3HG GLU 15 9.459 4.439 8.395 96 H GLU 16 H GLU 16 4.687 5.904 7.960 97 HA GLU 16 HA GLU 16 3.577 3.313 8.104 98 HB2 GLU 16 2HB GLU 16 2.653 6.107 8.421 99 HB3 GLU 16 3HB GLU 16 1.378 5.061 7.870 100 HG2 GLU 16 2HG GLU 16 3.031 4.000 10.144 101 HG3 GLU 16 3HG GLU 16 2.126 5.454 10.490 102 H LEU 17 H LEU 17 3.575 5.599 5.452 103 HA LEU 17 HA LEU 17 1.776 4.172 3.731 104 HB2 LEU 17 2HB LEU 17 3.141 6.620 3.658 105 HB3 LEU 17 3HB LEU 17 3.992 5.679 2.436 106 HG LEU 17 HG LEU 17 1.727 5.108 1.432 107 HD11 LEU 17 2HD1 LEU 17 0.586 5.956 3.757 108 HD12 LEU 17 3HD1 LEU 17 0.497 7.459 2.843 109 HD13 LEU 17 1HD1 LEU 17 -0.240 5.978 2.198 110 HD21 LEU 17 1HD2 LEU 17 2.738 6.700 0.142 111 HD22 LEU 17 2HD2 LEU 17 1.427 7.724 0.752 112 HD23 LEU 17 3HD2 LEU 17 3.030 7.802 1.502 113 H SER 18 H SER 18 5.371 4.031 3.969 114 HA SER 18 HA SER 18 5.710 1.977 1.988 115 HB2 SER 18 2HB SER 18 7.427 2.590 4.431 116 HB3 SER 18 3HB SER 18 7.898 1.620 3.024 117 HG SER 18 HG SER 18 7.479 3.538 1.748 118 H ARG 19 H ARG 19 5.067 1.866 5.507 119 HA ARG 19 HA ARG 19 5.142 -0.975 5.829 120 HB2 ARG 19 2HB ARG 19 4.954 0.912 7.613 121 HB3 ARG 19 3HB ARG 19 3.241 0.912 7.255 122 HG2 ARG 19 2HG ARG 19 3.133 -0.499 8.974 123 HG3 ARG 19 3HG ARG 19 3.464 -1.730 7.771 124 HD2 ARG 19 2HD ARG 19 5.817 -0.390 9.128 125 HD3 ARG 19 3HD ARG 19 4.805 -1.469 10.092 126 HE ARG 19 HE ARG 19 5.460 -2.804 7.675 127 HH11 ARG 19 2HH2 ARG 19 6.998 -1.788 10.631 128 HH12 ARG 19 1HH2 ARG 19 8.141 -3.109 10.665 129 HH21 ARG 19 2HH1 ARG 19 6.975 -4.492 7.699 130 HH22 ARG 19 1HH1 ARG 19 8.087 -4.616 9.029 131 H TYR 20 H TYR 20 2.640 1.115 4.509 132 HA TYR 20 HA TYR 20 0.603 -0.960 4.370 133 HB2 TYR 20 2HB TYR 20 0.500 1.717 4.527 134 HB3 TYR 20 3HB TYR 20 0.426 1.602 2.785 135 HD1 TYR 20 1HD TYR 20 -1.310 -1.016 2.589 136 HD2 TYR 20 2HD TYR 20 -1.587 2.535 5.049 137 HE1 TYR 20 1HE TYR 20 -3.694 -1.425 2.896 138 HE2 TYR 20 2HE TYR 20 -4.027 2.118 5.319 139 HH TYR 20 HH TYR 20 -5.573 -0.429 5.041 140 H TYR 21 H TYR 21 2.588 0.789 1.918 141 HA TYR 21 HA TYR 21 1.679 -0.603 -0.387 142 HB2 TYR 21 2HB TYR 21 4.103 0.966 0.394 143 HB3 TYR 21 3HB TYR 21 4.304 -0.111 -0.972 144 HD1 TYR 21 2HD TYR 21 2.234 -0.083 -2.708 145 HD2 TYR 21 1HD TYR 21 3.486 3.189 -0.184 146 HE1 TYR 21 2HE TYR 21 1.234 1.525 -4.308 147 HE2 TYR 21 1HE TYR 21 2.506 4.806 -1.820 148 HH TYR 21 HH TYR 21 1.043 3.763 -4.882 149 H ALA 22 H ALA 22 4.055 -1.611 2.032 150 HA ALA 22 HA ALA 22 4.789 -4.055 0.693 151 HB1 ALA 22 2HB ALA 22 5.548 -4.421 3.285 152 HB2 ALA 22 3HB ALA 22 6.446 -3.449 2.092 153 HB3 ALA 22 1HB ALA 22 5.378 -2.668 3.261 154 H SER 23 H SER 23 1.797 -3.346 1.933 155 HA SER 23 HA SER 23 1.242 -6.034 3.034 156 HB2 SER 23 2HB SER 23 0.384 -3.706 3.936 157 HB3 SER 23 3HB SER 23 -0.819 -3.858 2.642 158 HG SER 23 HG SER 23 -0.285 -5.853 4.603 159 H LEU 24 H LEU 24 0.417 -4.017 0.183 160 HA LEU 24 HA LEU 24 -1.469 -5.843 -0.970 161 HB2 LEU 24 2HB LEU 24 -1.710 -4.003 -2.192 162 HB3 LEU 24 3HB LEU 24 -0.113 -3.395 -1.789 163 HG LEU 24 HG LEU 24 0.883 -4.749 -3.609 164 HD11 LEU 24 2HD1 LEU 24 -1.696 -5.253 -5.009 165 HD12 LEU 24 3HD1 LEU 24 -0.207 -6.207 -4.938 166 HD13 LEU 24 1HD1 LEU 24 -1.384 -6.321 -3.643 167 HD21 LEU 24 1HD2 LEU 24 0.308 -2.449 -4.024 168 HD22 LEU 24 2HD2 LEU 24 0.023 -3.429 -5.472 169 HD23 LEU 24 3HD2 LEU 24 -1.353 -2.914 -4.475 170 H ARG 25 H ARG 25 2.008 -5.420 -1.607 171 HA ARG 25 HA ARG 25 2.377 -7.638 -3.288 172 HB2 ARG 25 2HB ARG 25 4.754 -7.447 -2.794 173 HB3 ARG 25 3HB ARG 25 4.023 -5.860 -2.986 174 HG2 ARG 25 2HG ARG 25 5.274 -5.444 -1.144 175 HG3 ARG 25 3HG ARG 25 3.796 -5.946 -0.340 176 HD2 ARG 25 2HD ARG 25 4.699 -8.123 0.180 177 HD3 ARG 25 3HD ARG 25 6.059 -7.900 -0.921 178 HE ARG 25 HE ARG 25 5.705 -6.799 1.781 179 HH11 ARG 25 2HH2 ARG 25 7.451 -6.344 -1.213 180 HH12 ARG 25 1HH2 ARG 25 8.751 -5.451 -0.492 181 HH21 ARG 25 2HH1 ARG 25 7.515 -5.795 2.741 182 HH22 ARG 25 1HH1 ARG 25 8.788 -5.179 1.730 183 H HIS 26 H HIS 26 1.701 -7.734 0.081 184 HA HIS 26 HA HIS 26 2.862 -10.348 0.545 185 HB2 HIS 26 2HB HIS 26 2.306 -8.435 2.257 186 HB3 HIS 26 3HB HIS 26 0.668 -9.079 2.213 187 HD1 HIS 26 1HD HIS 26 3.569 -11.567 2.071 188 HD2 HIS 26 2HD HIS 26 0.909 -9.806 4.816 189 HE1 HIS 26 1HE HIS 26 3.817 -12.859 4.257 190 H TYR 27 H TYR 27 -0.527 -9.126 0.194 191 HA TYR 27 HA TYR 27 -1.670 -11.742 -0.066 192 HB2 TYR 27 2HB TYR 27 -3.632 -10.712 -0.096 193 HB3 TYR 27 3HB TYR 27 -2.741 -9.255 0.287 194 HD1 TYR 27 2HD TYR 27 -4.063 -11.271 -2.621 195 HD2 TYR 27 1HD TYR 27 -2.894 -7.396 -1.161 196 HE1 TYR 27 2HE TYR 27 -4.730 -10.269 -4.787 197 HE2 TYR 27 1HE TYR 27 -3.655 -6.367 -3.320 198 HH TYR 27 HH TYR 27 -5.367 -8.140 -5.744 199 H LEU 28 H LEU 28 -0.468 -9.403 -2.499 200 HA LEU 28 HA LEU 28 -1.287 -10.813 -4.798 201 HB2 LEU 28 2HB LEU 28 -0.480 -8.961 -5.671 202 HB3 LEU 28 3HB LEU 28 0.340 -8.544 -4.198 203 HG LEU 28 HG LEU 28 2.360 -9.797 -4.954 204 HD11 LEU 28 2HD1 LEU 28 0.547 -10.538 -7.199 205 HD12 LEU 28 3HD1 LEU 28 2.179 -10.055 -7.691 206 HD13 LEU 28 1HD1 LEU 28 1.980 -11.359 -6.547 207 HD21 LEU 28 1HD2 LEU 28 2.808 -7.640 -5.392 208 HD22 LEU 28 2HD2 LEU 28 2.601 -8.070 -7.074 209 HD23 LEU 28 3HD2 LEU 28 1.256 -7.343 -6.200 210 H ASN 29 H ASN 29 1.721 -11.233 -2.888 211 HA ASN 29 HA ASN 29 2.746 -13.362 -4.486 212 HB2 ASN 29 2HB ASN 29 3.600 -11.905 -2.217 213 HB3 ASN 29 3HB ASN 29 3.467 -13.547 -1.646 214 HD21 ASN 29 1HD2 ASN 29 5.693 -13.959 -1.468 215 HD22 ASN 29 2HD2 ASN 29 6.732 -13.887 -2.895 216 H LEU 30 H LEU 30 0.266 -13.326 -2.010 217 HA LEU 30 HA LEU 30 0.223 -16.153 -1.503 218 HB2 LEU 30 2HB LEU 30 -1.257 -13.783 -0.656 219 HB3 LEU 30 3HB LEU 30 -2.381 -15.071 -1.041 220 HG LEU 30 HG LEU 30 -0.055 -15.199 0.916 221 HD11 LEU 30 2HD1 LEU 30 -3.045 -14.754 1.202 222 HD12 LEU 30 3HD1 LEU 30 -2.102 -15.441 2.535 223 HD13 LEU 30 1HD1 LEU 30 -1.701 -13.832 1.906 224 HD21 LEU 30 1HD2 LEU 30 -0.939 -17.439 -0.272 225 HD22 LEU 30 2HD2 LEU 30 -0.564 -17.376 1.444 226 HD23 LEU 30 3HD2 LEU 30 -2.253 -17.264 0.891 227 H VAL 31 H VAL 31 -0.593 -14.441 -4.294 228 HA VAL 31 HA VAL 31 -2.203 -16.748 -5.333 229 HB VAL 31 HB VAL 31 -2.058 -13.854 -6.265 230 HG11 VAL 31 2HG1 VAL 31 -2.354 -15.041 -8.277 231 HG12 VAL 31 3HG1 VAL 31 -3.411 -16.254 -7.528 232 HG13 VAL 31 1HG1 VAL 31 -3.990 -14.593 -7.800 233 HG21 VAL 31 1HG2 VAL 31 -3.433 -14.002 -4.321 234 HG22 VAL 31 2HG2 VAL 31 -4.551 -13.985 -5.687 235 HG23 VAL 31 3HG2 VAL 31 -4.185 -15.517 -4.864 236 H THR 32 H THR 32 0.923 -15.490 -5.305 237 HA THR 32 HA THR 32 1.614 -16.197 -8.083 238 HB THR 32 HB THR 32 3.491 -15.404 -5.812 239 HG1 THR 32 1HG THR 32 1.563 -14.022 -6.971 240 HG21 THR 32 1HG2 THR 32 4.517 -14.272 -8.056 241 HG22 THR 32 2HG2 THR 32 5.002 -15.876 -7.514 242 HG23 THR 32 3HG2 THR 32 3.772 -15.687 -8.803 243 H ARG 33 H ARG 33 3.979 -17.516 -7.875 244 HA ARG 33 HA ARG 33 3.294 -20.243 -7.680 245 HB2 ARG 33 2HB ARG 33 5.985 -18.804 -7.506 246 HB3 ARG 33 3HB ARG 33 5.861 -20.547 -7.416 247 HG2 ARG 33 2HG ARG 33 5.878 -20.703 -9.609 248 HG3 ARG 33 3HG ARG 33 4.308 -19.900 -9.680 249 HD2 ARG 33 2HD ARG 33 5.371 -17.710 -9.908 250 HD3 ARG 33 3HD ARG 33 6.959 -18.403 -9.548 251 HE ARG 33 HE ARG 33 7.199 -18.983 -11.714 252 HH11 ARG 33 2HH2 ARG 33 3.729 -18.629 -11.291 253 HH12 ARG 33 1HH2 ARG 33 3.329 -18.977 -12.942 254 HH21 ARG 33 2HH1 ARG 33 6.710 -19.486 -13.813 255 HH22 ARG 33 1HH1 ARG 33 5.045 -19.477 -14.339 256 H GLN 34 H GLN 34 5.170 -18.390 -5.300 257 HA GLN 34 HA GLN 34 5.851 -18.873 -3.191 258 HB2 GLN 34 2HB GLN 34 4.044 -18.893 -1.588 259 HB3 GLN 34 3HB GLN 34 3.668 -17.792 -2.909 260 HG2 GLN 34 2HG GLN 34 2.167 -19.447 -3.913 261 HG3 GLN 34 3HG GLN 34 2.560 -20.644 -2.695 262 HE21 GLN 34 1HE2 GLN 34 0.208 -18.739 -3.667 263 HE22 GLN 34 2HE2 GLN 34 -0.576 -18.352 -2.153 264 H ARG 35 H ARG 35 6.242 -21.196 -4.834 265 HA ARG 35 HA ARG 35 5.040 -23.546 -4.110 266 HB2 ARG 35 2HB ARG 35 7.856 -23.036 -5.128 267 HB3 ARG 35 3HB ARG 35 7.238 -24.671 -4.862 268 HG2 ARG 35 2HG ARG 35 5.378 -24.276 -6.424 269 HG3 ARG 35 3HG ARG 35 5.969 -22.637 -6.738 270 HD2 ARG 35 2HD ARG 35 8.052 -23.490 -7.666 271 HD3 ARG 35 3HD ARG 35 7.641 -25.145 -7.165 272 HE ARG 35 HE ARG 35 5.584 -24.177 -8.866 273 HH11 ARG 35 2HH2 ARG 35 8.878 -25.259 -9.078 274 HH12 ARG 35 1HH2 ARG 35 8.761 -25.852 -10.708 275 HH21 ARG 35 2HH1 ARG 35 5.357 -25.013 -10.934 276 HH22 ARG 35 1HH1 ARG 35 6.637 -25.921 -11.644 277 H TYR 36 H TYR 36 4.620 -23.995 -2.046 278 HA TYR 36 HA TYR 36 6.888 -24.469 -0.171 279 HB2 TYR 36 2HB TYR 36 5.001 -22.459 -0.004 280 HB3 TYR 36 3HB TYR 36 4.240 -23.686 0.948 281 HD1 TYR 36 1HD TYR 36 6.026 -24.877 2.673 282 HD2 TYR 36 2HD TYR 36 6.333 -20.896 1.035 283 HE1 TYR 36 1HE TYR 36 7.492 -24.218 4.560 284 HE2 TYR 36 2HE TYR 36 7.775 -20.226 2.946 285 HH TYR 36 HH TYR 36 8.328 -22.285 5.724 286 HN1 NH2 37 2HN NH2 37 5.506 -27.560 0.862 287 HN2 NH2 37 1HN NH2 37 6.880 -26.471 1.006 Start of MODEL 14 1 H1 TYR 1 1H TYR 1 -5.883 -6.382 -11.160 2 H2 TYR 1 2H TYR 1 -4.460 -5.784 -10.618 3 H3 TYR 1 3H TYR 1 -4.575 -7.382 -11.023 4 HA TYR 1 HA TYR 1 -5.995 -7.855 -9.212 5 HB2 TYR 1 2HB TYR 1 -3.418 -6.414 -8.689 6 HB3 TYR 1 3HB TYR 1 -4.469 -6.624 -7.313 7 HD1 TYR 1 2HD TYR 1 -2.955 -8.593 -10.154 8 HD2 TYR 1 1HD TYR 1 -4.399 -8.653 -6.075 9 HE1 TYR 1 2HE TYR 1 -2.220 -10.959 -9.901 10 HE2 TYR 1 1HE TYR 1 -3.637 -10.991 -5.842 11 HH TYR 1 HH TYR 1 -3.061 -12.988 -7.307 12 HA PRO 2 HA PRO 2 -8.754 -4.700 -7.862 13 HB2 PRO 2 2HB PRO 2 -9.183 -5.319 -5.178 14 HB3 PRO 2 3HB PRO 2 -9.972 -6.116 -6.566 15 HG2 PRO 2 2HG PRO 2 -7.799 -7.145 -4.819 16 HG3 PRO 2 3HG PRO 2 -8.985 -8.044 -5.806 17 HD2 PRO 2 2HD PRO 2 -6.270 -7.496 -6.411 18 HD3 PRO 2 3HD PRO 2 -7.467 -8.225 -7.516 19 H ALA 3 H ALA 3 -8.641 -2.642 -7.038 20 HA ALA 3 HA ALA 3 -6.169 -1.479 -6.361 21 HB1 ALA 3 2HB ALA 3 -8.170 0.191 -5.267 22 HB2 ALA 3 3HB ALA 3 -7.460 0.294 -6.884 23 HB3 ALA 3 1HB ALA 3 -8.963 -0.617 -6.624 24 H LYS 4 H LYS 4 -5.158 -0.925 -4.456 25 HA LYS 4 HA LYS 4 -6.025 -2.479 -2.138 26 HB2 LYS 4 2HB LYS 4 -3.470 -1.474 -3.204 27 HB3 LYS 4 3HB LYS 4 -3.630 -1.077 -1.513 28 HG2 LYS 4 2HG LYS 4 -4.517 -3.864 -2.102 29 HG3 LYS 4 3HG LYS 4 -2.924 -3.572 -2.678 30 HD2 LYS 4 2HD LYS 4 -2.037 -3.664 -0.592 31 HD3 LYS 4 3HD LYS 4 -3.157 -2.507 0.055 32 HE2 LYS 4 2HE LYS 4 -4.460 -4.045 1.001 33 HE3 LYS 4 3HE LYS 4 -4.504 -5.068 -0.435 34 HZ1 LYS 4 2HZ LYS 4 -2.103 -5.007 1.281 35 HZ2 LYS 4 3HZ LYS 4 -3.377 -5.949 1.670 36 HZ3 LYS 4 1HZ LYS 4 -2.598 -6.186 0.249 37 HA PRO 5 HA PRO 5 -7.775 0.945 -0.016 38 HB2 PRO 5 2HB PRO 5 -7.553 0.122 2.602 39 HB3 PRO 5 3HB PRO 5 -8.716 -0.569 1.447 40 HG2 PRO 5 2HG PRO 5 -6.154 -1.760 2.445 41 HG3 PRO 5 3HG PRO 5 -7.662 -2.568 1.924 42 HD2 PRO 5 2HD PRO 5 -5.304 -2.172 0.407 43 HD3 PRO 5 3HD PRO 5 -6.875 -2.758 -0.213 44 H GLU 6 H GLU 6 -7.123 2.818 1.115 45 HA GLU 6 HA GLU 6 -4.737 3.198 2.595 46 HB2 GLU 6 2HB GLU 6 -3.591 2.907 0.449 47 HB3 GLU 6 3HB GLU 6 -4.619 4.130 -0.307 48 HG2 GLU 6 2HG GLU 6 -3.529 5.867 0.763 49 HG3 GLU 6 3HG GLU 6 -3.077 4.879 2.165 50 H ALA 7 H ALA 7 -5.010 5.037 3.710 51 HA ALA 7 HA ALA 7 -6.378 7.393 2.771 52 HB1 ALA 7 2HB ALA 7 -7.855 5.512 4.628 53 HB2 ALA 7 3HB ALA 7 -8.137 7.263 4.694 54 HB3 ALA 7 1HB ALA 7 -8.440 6.380 3.190 55 HA PRO 8 HA PRO 8 -3.308 7.918 6.222 56 HB2 PRO 8 2HB PRO 8 -1.458 9.460 4.869 57 HB3 PRO 8 3HB PRO 8 -1.440 7.680 4.954 58 HG2 PRO 8 2HG PRO 8 -2.241 9.454 2.671 59 HG3 PRO 8 3HG PRO 8 -1.628 7.782 2.636 60 HD2 PRO 8 2HD PRO 8 -4.334 8.611 2.404 61 HD3 PRO 8 3HD PRO 8 -3.714 6.950 2.572 62 H GLY 9 H GLY 9 -3.417 9.595 7.553 63 HA2 GLY 9 2HA GLY 9 -3.429 12.297 7.423 64 HA3 GLY 9 3HA GLY 9 -5.054 11.952 6.805 65 H GLU 10 H GLU 10 -3.698 12.989 9.500 66 HA GLU 10 HA GLU 10 -3.695 12.607 11.756 67 HB2 GLU 10 2HB GLU 10 -6.387 13.168 10.613 68 HB3 GLU 10 3HB GLU 10 -6.374 12.682 12.291 69 HG2 GLU 10 2HG GLU 10 -6.179 14.954 12.488 70 HG3 GLU 10 3HG GLU 10 -4.524 14.415 12.689 71 H ASP 11 H ASP 11 -3.741 9.966 10.345 72 HA ASP 11 HA ASP 11 -4.167 8.218 12.700 73 HB2 ASP 11 2HB ASP 11 -6.303 8.522 11.207 74 HB3 ASP 11 3HB ASP 11 -5.437 7.566 10.013 75 H ALA 12 H ALA 12 -1.927 9.187 10.839 76 HA ALA 12 HA ALA 12 -0.282 6.939 10.617 77 HB1 ALA 12 2HB ALA 12 -0.373 6.984 7.925 78 HB2 ALA 12 3HB ALA 12 -1.436 5.928 8.876 79 HB3 ALA 12 1HB ALA 12 -2.055 7.453 8.228 80 H SER 13 H SER 13 1.764 7.572 10.152 81 HA SER 13 HA SER 13 2.265 10.394 9.315 82 HB2 SER 13 2HB SER 13 3.401 8.837 11.431 83 HB3 SER 13 3HB SER 13 4.663 8.987 10.211 84 HG SER 13 HG SER 13 3.141 11.247 10.874 85 H ALA 14 H ALA 14 4.687 10.384 8.275 86 HA ALA 14 HA ALA 14 4.519 9.308 5.659 87 HB1 ALA 14 2HB ALA 14 6.898 10.267 7.313 88 HB2 ALA 14 3HB ALA 14 6.935 9.958 5.564 89 HB3 ALA 14 1HB ALA 14 5.891 11.237 6.210 90 H GLU 15 H GLU 15 5.488 7.723 8.611 91 HA GLU 15 HA GLU 15 6.928 5.559 7.260 92 HB2 GLU 15 2HB GLU 15 7.229 6.594 9.730 93 HB3 GLU 15 3HB GLU 15 6.007 5.398 10.134 94 HG2 GLU 15 2HG GLU 15 8.182 4.386 10.457 95 HG3 GLU 15 3HG GLU 15 7.422 3.620 9.061 96 H GLU 16 H GLU 16 3.740 5.962 8.828 97 HA GLU 16 HA GLU 16 2.801 3.275 8.701 98 HB2 GLU 16 2HB GLU 16 1.636 5.995 8.925 99 HB3 GLU 16 3HB GLU 16 0.576 4.837 8.172 100 HG2 GLU 16 2HG GLU 16 1.907 3.798 10.629 101 HG3 GLU 16 3HG GLU 16 0.974 5.243 10.918 102 H LEU 17 H LEU 17 3.137 5.728 6.202 103 HA LEU 17 HA LEU 17 1.700 4.369 4.168 104 HB2 LEU 17 2HB LEU 17 3.066 6.781 4.395 105 HB3 LEU 17 3HB LEU 17 4.153 5.884 3.347 106 HG LEU 17 HG LEU 17 2.344 5.522 1.717 107 HD11 LEU 17 2HD1 LEU 17 0.180 6.801 2.065 108 HD12 LEU 17 3HD1 LEU 17 0.339 5.318 2.955 109 HD13 LEU 17 1HD1 LEU 17 0.601 6.864 3.807 110 HD21 LEU 17 1HD2 LEU 17 2.892 8.333 2.705 111 HD22 LEU 17 2HD2 LEU 17 3.533 7.486 1.280 112 HD23 LEU 17 3HD2 LEU 17 1.859 8.057 1.293 113 H SER 18 H SER 18 5.172 4.141 5.001 114 HA SER 18 HA SER 18 5.821 2.127 3.039 115 HB2 SER 18 2HB SER 18 7.496 3.486 4.292 116 HB3 SER 18 3HB SER 18 7.092 2.585 5.769 117 HG SER 18 HG SER 18 8.877 1.692 4.683 118 H ARG 19 H ARG 19 4.633 1.955 6.407 119 HA ARG 19 HA ARG 19 4.542 -0.900 6.641 120 HB2 ARG 19 2HB ARG 19 4.242 0.979 8.438 121 HB3 ARG 19 3HB ARG 19 2.563 1.003 7.928 122 HG2 ARG 19 2HG ARG 19 2.190 -0.540 9.464 123 HG3 ARG 19 3HG ARG 19 2.896 -1.688 8.348 124 HD2 ARG 19 2HD ARG 19 4.658 -0.149 10.298 125 HD3 ARG 19 3HD ARG 19 3.713 -1.510 10.871 126 HE ARG 19 HE ARG 19 6.166 -1.662 9.457 127 HH11 ARG 19 2HH2 ARG 19 3.117 -3.324 9.622 128 HH12 ARG 19 1HH2 ARG 19 3.745 -4.871 9.136 129 HH21 ARG 19 2HH1 ARG 19 7.011 -3.665 8.870 130 HH22 ARG 19 1HH1 ARG 19 5.939 -5.023 8.677 131 H TYR 20 H TYR 20 2.371 1.307 5.011 132 HA TYR 20 HA TYR 20 0.251 -0.666 4.618 133 HB2 TYR 20 2HB TYR 20 0.265 2.029 4.884 134 HB3 TYR 20 3HB TYR 20 0.276 1.958 3.142 135 HD1 TYR 20 2HD TYR 20 -1.494 -0.464 2.657 136 HD2 TYR 20 1HD TYR 20 -1.799 2.798 5.475 137 HE1 TYR 20 2HE TYR 20 -3.932 -0.816 2.805 138 HE2 TYR 20 1HE TYR 20 -4.265 2.488 5.551 139 HH TYR 20 HH TYR 20 -5.996 1.508 3.928 140 H TYR 21 H TYR 21 2.352 1.244 2.411 141 HA TYR 21 HA TYR 21 1.717 -0.088 -0.003 142 HB2 TYR 21 2HB TYR 21 3.886 1.697 1.010 143 HB3 TYR 21 3HB TYR 21 4.340 0.694 -0.342 144 HD1 TYR 21 1HD TYR 21 2.604 0.576 -2.337 145 HD2 TYR 21 2HD TYR 21 2.868 3.784 0.518 146 HE1 TYR 21 1HE TYR 21 1.551 2.141 -3.989 147 HE2 TYR 21 2HE TYR 21 1.801 5.340 -1.128 148 HH TYR 21 HH TYR 21 0.165 4.900 -3.277 149 H ALA 22 H ALA 22 4.018 -1.012 2.561 150 HA ALA 22 HA ALA 22 5.079 -3.275 1.101 151 HB1 ALA 22 2HB ALA 22 6.297 -2.005 2.856 152 HB2 ALA 22 3HB ALA 22 5.167 -2.643 4.074 153 HB3 ALA 22 1HB ALA 22 6.237 -3.746 3.175 154 H SER 23 H SER 23 1.959 -2.892 2.172 155 HA SER 23 HA SER 23 1.586 -5.671 3.133 156 HB2 SER 23 2HB SER 23 0.416 -3.595 4.124 157 HB3 SER 23 3HB SER 23 -0.550 -3.575 2.634 158 HG SER 23 HG SER 23 -0.349 -5.671 4.531 159 H LEU 24 H LEU 24 0.924 -3.666 0.261 160 HA LEU 24 HA LEU 24 -0.749 -5.537 -1.151 161 HB2 LEU 24 2HB LEU 24 -0.848 -3.791 -2.507 162 HB3 LEU 24 3HB LEU 24 0.414 -2.980 -1.620 163 HG LEU 24 HG LEU 24 2.037 -4.271 -3.202 164 HD11 LEU 24 2HD1 LEU 24 -0.438 -4.413 -4.976 165 HD12 LEU 24 3HD1 LEU 24 1.186 -5.061 -5.269 166 HD13 LEU 24 1HD1 LEU 24 0.123 -5.811 -4.066 167 HD21 LEU 24 1HD2 LEU 24 0.664 -2.444 -5.017 168 HD22 LEU 24 2HD2 LEU 24 0.818 -1.758 -3.401 169 HD23 LEU 24 3HD2 LEU 24 2.256 -2.337 -4.241 170 H ARG 25 H ARG 25 2.760 -5.130 -0.999 171 HA ARG 25 HA ARG 25 3.409 -7.235 -2.797 172 HB2 ARG 25 2HB ARG 25 4.788 -5.227 -1.628 173 HB3 ARG 25 3HB ARG 25 5.295 -6.516 -0.541 174 HG2 ARG 25 2HG ARG 25 6.512 -7.610 -2.189 175 HG3 ARG 25 3HG ARG 25 5.400 -7.153 -3.469 176 HD2 ARG 25 2HD ARG 25 6.555 -4.697 -2.668 177 HD3 ARG 25 3HD ARG 25 7.889 -5.840 -2.646 178 HE ARG 25 HE ARG 25 6.595 -4.717 -4.935 179 HH11 ARG 25 2HH2 ARG 25 8.001 -7.754 -3.964 180 HH12 ARG 25 1HH2 ARG 25 8.194 -8.335 -5.591 181 HH21 ARG 25 2HH1 ARG 25 6.915 -5.443 -7.038 182 HH22 ARG 25 1HH1 ARG 25 7.658 -6.991 -7.302 183 H HIS 26 H HIS 26 2.223 -7.408 0.366 184 HA HIS 26 HA HIS 26 3.173 -10.153 0.832 185 HB2 HIS 26 2HB HIS 26 2.809 -8.101 2.573 186 HB3 HIS 26 3HB HIS 26 1.197 -8.802 2.660 187 HD1 HIS 26 1HD HIS 26 4.639 -10.603 2.441 188 HD2 HIS 26 2HD HIS 26 1.245 -10.189 4.901 189 HE1 HIS 26 1HE HIS 26 4.915 -12.272 4.364 190 H TYR 27 H TYR 27 0.020 -8.433 0.617 191 HA TYR 27 HA TYR 27 -1.692 -10.654 0.347 192 HB2 TYR 27 2HB TYR 27 -2.677 -8.559 0.685 193 HB3 TYR 27 3HB TYR 27 -1.777 -7.818 -0.640 194 HD1 TYR 27 1HD TYR 27 -4.145 -10.777 -0.325 195 HD2 TYR 27 2HD TYR 27 -3.069 -7.169 -2.451 196 HE1 TYR 27 1HE TYR 27 -5.943 -11.206 -1.958 197 HE2 TYR 27 2HE TYR 27 -4.923 -7.573 -4.052 198 HH TYR 27 HH TYR 27 -6.715 -10.614 -4.072 199 H LEU 28 H LEU 28 0.207 -9.018 -2.222 200 HA LEU 28 HA LEU 28 -0.837 -10.506 -4.388 201 HB2 LEU 28 2HB LEU 28 1.499 -8.759 -3.892 202 HB3 LEU 28 3HB LEU 28 1.890 -10.033 -5.023 203 HG LEU 28 HG LEU 28 -0.509 -8.192 -5.338 204 HD11 LEU 28 2HD1 LEU 28 2.049 -8.161 -6.987 205 HD12 LEU 28 3HD1 LEU 28 0.760 -6.936 -6.888 206 HD13 LEU 28 1HD1 LEU 28 1.882 -7.181 -5.531 207 HD21 LEU 28 1HD2 LEU 28 -0.736 -10.406 -6.485 208 HD22 LEU 28 2HD2 LEU 28 -0.532 -9.097 -7.652 209 HD23 LEU 28 3HD2 LEU 28 0.828 -10.180 -7.252 210 H ASN 29 H ASN 29 2.244 -11.162 -2.631 211 HA ASN 29 HA ASN 29 2.658 -13.664 -3.913 212 HB2 ASN 29 2HB ASN 29 4.139 -12.063 -2.233 213 HB3 ASN 29 3HB ASN 29 3.711 -13.375 -1.137 214 HD21 ASN 29 1HD2 ASN 29 6.353 -12.917 -1.779 215 HD22 ASN 29 2HD2 ASN 29 6.890 -14.214 -2.855 216 H LEU 30 H LEU 30 0.691 -12.798 -1.145 217 HA LEU 30 HA LEU 30 0.071 -15.405 -0.209 218 HB2 LEU 30 2HB LEU 30 -0.870 -12.650 0.201 219 HB3 LEU 30 3HB LEU 30 -2.190 -13.780 0.250 220 HG LEU 30 HG LEU 30 0.306 -13.828 1.999 221 HD11 LEU 30 2HD1 LEU 30 -1.863 -13.643 3.672 222 HD12 LEU 30 3HD1 LEU 30 -0.945 -12.260 3.066 223 HD13 LEU 30 1HD1 LEU 30 -2.463 -12.738 2.281 224 HD21 LEU 30 1HD2 LEU 30 -0.242 -16.122 1.738 225 HD22 LEU 30 2HD2 LEU 30 -1.029 -15.661 3.231 226 HD23 LEU 30 3HD2 LEU 30 -1.989 -15.800 1.735 227 H VAL 31 H VAL 31 -0.772 -14.059 -3.190 228 HA VAL 31 HA VAL 31 -2.982 -16.044 -3.590 229 HB VAL 31 HB VAL 31 -2.265 -13.470 -5.040 230 HG11 VAL 31 2HG1 VAL 31 -3.145 -14.931 -6.739 231 HG12 VAL 31 3HG1 VAL 31 -4.435 -15.498 -5.666 232 HG13 VAL 31 1HG1 VAL 31 -4.453 -13.827 -6.267 233 HG21 VAL 31 1HG2 VAL 31 -4.868 -14.102 -3.608 234 HG22 VAL 31 2HG2 VAL 31 -3.504 -13.363 -2.757 235 HG23 VAL 31 3HG2 VAL 31 -4.222 -12.523 -4.121 236 H THR 32 H THR 32 0.314 -15.535 -4.163 237 HA THR 32 HA THR 32 0.418 -17.017 -6.709 238 HB THR 32 HB THR 32 2.812 -15.993 -5.159 239 HG1 THR 32 1HG THR 32 2.564 -14.026 -6.086 240 HG21 THR 32 1HG2 THR 32 2.796 -15.510 -8.046 241 HG22 THR 32 2HG2 THR 32 3.942 -16.449 -7.078 242 HG23 THR 32 3HG2 THR 32 2.473 -17.208 -7.741 243 H ARG 33 H ARG 33 2.877 -18.410 -6.283 244 HA ARG 33 HA ARG 33 2.053 -20.866 -5.099 245 HB2 ARG 33 2HB ARG 33 4.745 -19.641 -5.817 246 HB3 ARG 33 3HB ARG 33 4.708 -21.101 -4.855 247 HG2 ARG 33 2HG ARG 33 4.561 -22.329 -6.657 248 HG3 ARG 33 3HG ARG 33 2.940 -21.728 -6.948 249 HD2 ARG 33 2HD ARG 33 5.244 -20.023 -7.892 250 HD3 ARG 33 3HD ARG 33 4.970 -21.556 -8.724 251 HE ARG 33 HE ARG 33 2.462 -20.438 -8.626 252 HH11 ARG 33 2HH2 ARG 33 5.524 -19.400 -9.941 253 HH12 ARG 33 1HH2 ARG 33 4.826 -18.502 -11.248 254 HH21 ARG 33 2HH1 ARG 33 1.548 -19.282 -10.317 255 HH22 ARG 33 1HH1 ARG 33 2.559 -18.533 -11.507 256 H GLN 34 H GLN 34 3.725 -18.143 -3.664 257 HA GLN 34 HA GLN 34 4.371 -17.606 -1.587 258 HB2 GLN 34 2HB GLN 34 1.732 -18.340 -1.496 259 HB3 GLN 34 3HB GLN 34 2.365 -19.383 -0.242 260 HG2 GLN 34 2HG GLN 34 3.051 -16.411 -0.272 261 HG3 GLN 34 3HG GLN 34 1.453 -16.950 0.228 262 HE21 GLN 34 1HE2 GLN 34 4.693 -16.448 1.403 263 HE22 GLN 34 2HE2 GLN 34 4.383 -17.422 2.858 264 H ARG 35 H ARG 35 4.826 -18.793 0.820 265 HA ARG 35 HA ARG 35 6.079 -21.413 0.374 266 HB2 ARG 35 2HB ARG 35 7.612 -18.909 0.824 267 HB3 ARG 35 3HB ARG 35 7.887 -20.085 2.082 268 HG2 ARG 35 2HG ARG 35 9.461 -20.921 0.777 269 HG3 ARG 35 3HG ARG 35 8.167 -21.754 -0.051 270 HD2 ARG 35 2HD ARG 35 8.782 -18.972 -1.020 271 HD3 ARG 35 3HD ARG 35 10.062 -20.155 -1.236 272 HE ARG 35 HE ARG 35 7.447 -20.103 -2.568 273 HH11 ARG 35 2HH2 ARG 35 10.014 -22.301 -1.683 274 HH12 ARG 35 1HH2 ARG 35 9.628 -23.454 -2.920 275 HH21 ARG 35 2HH1 ARG 35 7.120 -21.447 -4.291 276 HH22 ARG 35 1HH1 ARG 35 7.990 -22.955 -4.393 277 H TYR 36 H TYR 36 6.081 -22.710 2.108 278 HA TYR 36 HA TYR 36 4.866 -21.766 4.639 279 HB2 TYR 36 2HB TYR 36 3.596 -23.336 2.564 280 HB3 TYR 36 3HB TYR 36 3.908 -24.399 3.914 281 HD1 TYR 36 1HD TYR 36 2.676 -20.848 3.368 282 HD2 TYR 36 2HD TYR 36 2.151 -24.610 5.434 283 HE1 TYR 36 1HE TYR 36 0.723 -19.918 4.546 284 HE2 TYR 36 2HE TYR 36 0.153 -23.674 6.595 285 HH TYR 36 HH TYR 36 -0.772 -20.265 6.287 286 HN1 NH2 37 2HN NH2 37 6.599 -24.389 6.380 287 HN2 NH2 37 1HN NH2 37 5.272 -23.247 6.481 Start of MODEL 15 1 H1 TYR 1 1H TYR 1 -9.389 -1.992 -11.700 2 H2 TYR 1 2H TYR 1 -10.720 -1.277 -11.031 3 H3 TYR 1 3H TYR 1 -9.231 -1.105 -10.317 4 HA TYR 1 HA TYR 1 -11.133 -3.109 -9.932 5 HB2 TYR 1 2HB TYR 1 -8.489 -3.848 -11.168 6 HB3 TYR 1 3HB TYR 1 -9.120 -4.882 -9.910 7 HD1 TYR 1 2HD TYR 1 -11.722 -5.567 -10.139 8 HD2 TYR 1 1HD TYR 1 -9.185 -4.293 -13.412 9 HE1 TYR 1 2HE TYR 1 -13.232 -6.663 -11.730 10 HE2 TYR 1 1HE TYR 1 -10.720 -5.420 -15.000 11 HH TYR 1 HH TYR 1 -13.787 -6.848 -13.974 12 HA PRO 2 HA PRO 2 -9.401 -2.429 -5.873 13 HB2 PRO 2 2HB PRO 2 -9.948 -4.825 -4.606 14 HB3 PRO 2 3HB PRO 2 -11.148 -3.540 -4.910 15 HG2 PRO 2 2HG PRO 2 -10.800 -6.162 -6.301 16 HG3 PRO 2 3HG PRO 2 -12.271 -5.157 -6.128 17 HD2 PRO 2 2HD PRO 2 -10.516 -5.357 -8.352 18 HD3 PRO 2 3HD PRO 2 -11.878 -4.206 -8.174 19 H ALA 3 H ALA 3 -7.374 -2.487 -5.216 20 HA ALA 3 HA ALA 3 -5.683 -4.715 -4.837 21 HB1 ALA 3 2HB ALA 3 -3.961 -3.885 -6.651 22 HB2 ALA 3 3HB ALA 3 -5.299 -4.915 -7.184 23 HB3 ALA 3 1HB ALA 3 -5.375 -3.157 -7.441 24 H LYS 4 H LYS 4 -3.601 -3.958 -4.023 25 HA LYS 4 HA LYS 4 -2.517 -2.683 -2.431 26 HB2 LYS 4 2HB LYS 4 -1.419 -1.931 -4.322 27 HB3 LYS 4 3HB LYS 4 -2.731 -0.917 -4.848 28 HG2 LYS 4 2HG LYS 4 -1.727 -0.126 -2.165 29 HG3 LYS 4 3HG LYS 4 -0.462 -0.090 -3.370 30 HD2 LYS 4 2HD LYS 4 -3.122 1.148 -4.100 31 HD3 LYS 4 3HD LYS 4 -2.062 2.011 -2.983 32 HE2 LYS 4 2HE LYS 4 -0.271 2.065 -4.569 33 HE3 LYS 4 3HE LYS 4 -1.070 0.916 -5.648 34 HZ1 LYS 4 2HZ LYS 4 -2.629 3.275 -5.110 35 HZ2 LYS 4 3HZ LYS 4 -1.229 3.602 -5.922 36 HZ3 LYS 4 1HZ LYS 4 -2.326 2.560 -6.536 37 HA PRO 5 HA PRO 5 -6.196 -0.732 -0.543 38 HB2 PRO 5 2HB PRO 5 -5.902 -1.904 1.944 39 HB3 PRO 5 3HB PRO 5 -6.829 -2.628 0.598 40 HG2 PRO 5 2HG PRO 5 -4.137 -3.395 1.642 41 HG3 PRO 5 3HG PRO 5 -5.350 -4.388 0.782 42 HD2 PRO 5 2HD PRO 5 -3.009 -3.144 -0.289 43 HD3 PRO 5 3HD PRO 5 -4.285 -3.992 -1.211 44 H GLU 6 H GLU 6 -6.203 0.905 1.070 45 HA GLU 6 HA GLU 6 -4.366 1.725 2.901 46 HB2 GLU 6 2HB GLU 6 -3.523 2.448 0.102 47 HB3 GLU 6 3HB GLU 6 -3.558 3.768 1.254 48 HG2 GLU 6 2HG GLU 6 -2.304 1.541 2.553 49 HG3 GLU 6 3HG GLU 6 -1.552 1.714 0.980 50 H ALA 7 H ALA 7 -4.921 3.640 3.797 51 HA ALA 7 HA ALA 7 -6.754 5.536 2.638 52 HB1 ALA 7 2HB ALA 7 -8.372 4.781 4.814 53 HB2 ALA 7 3HB ALA 7 -8.691 4.554 3.089 54 HB3 ALA 7 1HB ALA 7 -7.937 3.255 4.023 55 HA PRO 8 HA PRO 8 -4.147 7.160 6.059 56 HB2 PRO 8 2HB PRO 8 -3.550 9.589 4.854 57 HB3 PRO 8 3HB PRO 8 -2.591 8.094 4.710 58 HG2 PRO 8 2HG PRO 8 -4.404 9.351 2.706 59 HG3 PRO 8 3HG PRO 8 -3.023 8.244 2.452 60 HD2 PRO 8 2HD PRO 8 -5.807 7.603 2.438 61 HD3 PRO 8 3HD PRO 8 -4.443 6.449 2.362 62 H GLY 9 H GLY 9 -4.851 8.377 7.668 63 HA2 GLY 9 2HA GLY 9 -7.198 10.205 7.347 64 HA3 GLY 9 3HA GLY 9 -7.181 8.953 8.598 65 H GLU 10 H GLU 10 -7.054 10.183 10.444 66 HA GLU 10 HA GLU 10 -4.989 12.299 10.667 67 HB2 GLU 10 2HB GLU 10 -7.725 11.939 11.689 68 HB3 GLU 10 3HB GLU 10 -6.606 12.338 12.986 69 HG2 GLU 10 2HG GLU 10 -5.691 14.203 11.515 70 HG3 GLU 10 3HG GLU 10 -7.035 13.895 10.409 71 H ASP 11 H ASP 11 -4.333 9.443 10.725 72 HA ASP 11 HA ASP 11 -2.640 9.433 13.090 73 HB2 ASP 11 2HB ASP 11 -5.056 8.513 13.710 74 HB3 ASP 11 3HB ASP 11 -4.511 7.049 12.926 75 H ALA 12 H ALA 12 -1.329 9.598 11.012 76 HA ALA 12 HA ALA 12 -0.059 7.094 10.542 77 HB1 ALA 12 2HB ALA 12 -1.061 8.093 7.898 78 HB2 ALA 12 3HB ALA 12 -0.783 6.439 8.473 79 HB3 ALA 12 1HB ALA 12 -2.261 7.272 8.908 80 H SER 13 H SER 13 2.021 7.494 9.887 81 HA SER 13 HA SER 13 2.714 10.251 8.953 82 HB2 SER 13 2HB SER 13 3.725 8.822 11.234 83 HB3 SER 13 3HB SER 13 5.029 8.918 10.046 84 HG SER 13 HG SER 13 3.445 11.066 11.007 85 H ALA 14 H ALA 14 5.144 10.006 8.001 86 HA ALA 14 HA ALA 14 4.959 8.704 5.471 87 HB1 ALA 14 2HB ALA 14 7.686 8.956 5.989 88 HB2 ALA 14 3HB ALA 14 6.636 10.196 5.282 89 HB3 ALA 14 1HB ALA 14 6.979 10.211 7.021 90 H GLU 15 H GLU 15 5.697 7.370 8.588 91 HA GLU 15 HA GLU 15 7.034 4.997 7.562 92 HB2 GLU 15 2HB GLU 15 7.148 6.212 9.981 93 HB3 GLU 15 3HB GLU 15 5.879 5.056 10.347 94 HG2 GLU 15 2HG GLU 15 8.130 3.799 8.874 95 HG3 GLU 15 3HG GLU 15 8.682 4.639 10.305 96 H GLU 16 H GLU 16 3.821 5.592 9.123 97 HA GLU 16 HA GLU 16 2.720 3.019 8.880 98 HB2 GLU 16 2HB GLU 16 1.658 5.788 9.063 99 HB3 GLU 16 3HB GLU 16 0.576 4.655 8.279 100 HG2 GLU 16 2HG GLU 16 1.764 3.563 10.768 101 HG3 GLU 16 3HG GLU 16 0.842 5.032 11.019 102 H LEU 17 H LEU 17 3.101 5.492 6.381 103 HA LEU 17 HA LEU 17 1.708 4.094 4.325 104 HB2 LEU 17 2HB LEU 17 3.040 6.559 4.579 105 HB3 LEU 17 3HB LEU 17 4.069 5.691 3.455 106 HG LEU 17 HG LEU 17 2.460 6.980 2.232 107 HD11 LEU 17 2HD1 LEU 17 1.336 5.208 0.901 108 HD12 LEU 17 3HD1 LEU 17 3.062 4.962 1.213 109 HD13 LEU 17 1HD1 LEU 17 1.831 4.012 2.086 110 HD21 LEU 17 1HD2 LEU 17 0.687 7.413 3.680 111 HD22 LEU 17 2HD2 LEU 17 -0.034 6.382 2.428 112 HD23 LEU 17 3HD2 LEU 17 0.359 5.700 4.000 113 H SER 18 H SER 18 5.245 4.120 4.991 114 HA SER 18 HA SER 18 5.892 2.046 3.076 115 HB2 SER 18 2HB SER 18 7.326 2.992 5.588 116 HB3 SER 18 3HB SER 18 7.958 1.754 4.487 117 HG SER 18 HG SER 18 7.361 4.449 3.836 118 H ARG 19 H ARG 19 4.719 1.928 6.411 119 HA ARG 19 HA ARG 19 5.081 -0.916 6.791 120 HB2 ARG 19 2HB ARG 19 4.651 0.980 8.547 121 HB3 ARG 19 3HB ARG 19 2.958 0.832 8.096 122 HG2 ARG 19 2HG ARG 19 3.087 -0.553 9.932 123 HG3 ARG 19 3HG ARG 19 3.236 -1.716 8.625 124 HD2 ARG 19 2HD ARG 19 5.252 -2.384 9.379 125 HD3 ARG 19 3HD ARG 19 5.884 -0.738 9.250 126 HE ARG 19 HE ARG 19 4.208 -1.258 11.605 127 HH11 ARG 19 2HH2 ARG 19 7.443 -0.761 10.463 128 HH12 ARG 19 1HH2 ARG 19 8.144 -0.755 12.037 129 HH21 ARG 19 2HH1 ARG 19 5.069 -0.944 13.625 130 HH22 ARG 19 1HH1 ARG 19 6.786 -0.805 13.809 131 H TYR 20 H TYR 20 2.601 0.998 5.204 132 HA TYR 20 HA TYR 20 0.698 -1.221 5.011 133 HB2 TYR 20 2HB TYR 20 0.433 1.495 5.170 134 HB3 TYR 20 3HB TYR 20 0.326 1.303 3.447 135 HD1 TYR 20 1HD TYR 20 -1.222 -1.248 3.151 136 HD2 TYR 20 2HD TYR 20 -1.641 2.054 5.901 137 HE1 TYR 20 1HE TYR 20 -3.609 -1.759 3.377 138 HE2 TYR 20 2HE TYR 20 -4.076 1.546 6.112 139 HH TYR 20 HH TYR 20 -5.470 -1.359 4.996 140 H TYR 21 H TYR 21 2.669 0.756 2.747 141 HA TYR 21 HA TYR 21 1.968 -0.543 0.353 142 HB2 TYR 21 2HB TYR 21 4.252 1.089 1.353 143 HB3 TYR 21 3HB TYR 21 4.665 0.064 0.002 144 HD1 TYR 21 2HD TYR 21 2.226 0.093 -1.696 145 HD2 TYR 21 1HD TYR 21 4.234 3.239 0.454 146 HE1 TYR 21 2HE TYR 21 1.304 1.748 -3.271 147 HE2 TYR 21 1HE TYR 21 3.310 4.918 -1.160 148 HH TYR 21 HH TYR 21 0.949 4.023 -3.622 149 H ALA 22 H ALA 22 4.066 -1.663 2.893 150 HA ALA 22 HA ALA 22 5.158 -3.927 1.431 151 HB1 ALA 22 2HB ALA 22 6.315 -4.375 3.465 152 HB2 ALA 22 3HB ALA 22 6.291 -2.613 3.285 153 HB3 ALA 22 1HB ALA 22 5.177 -3.397 4.427 154 H SER 23 H SER 23 2.054 -3.404 2.410 155 HA SER 23 HA SER 23 1.503 -6.170 3.312 156 HB2 SER 23 2HB SER 23 0.532 -3.852 4.272 157 HB3 SER 23 3HB SER 23 -0.648 -4.096 2.976 158 HG SER 23 HG SER 23 -0.447 -6.427 4.087 159 H LEU 24 H LEU 24 1.033 -4.010 0.547 160 HA LEU 24 HA LEU 24 -0.861 -5.598 -0.902 161 HB2 LEU 24 2HB LEU 24 -0.796 -3.781 -2.135 162 HB3 LEU 24 3HB LEU 24 0.627 -3.178 -1.317 163 HG LEU 24 HG LEU 24 2.017 -4.493 -2.971 164 HD11 LEU 24 2HD1 LEU 24 0.113 -4.703 -5.121 165 HD12 LEU 24 3HD1 LEU 24 1.106 -5.949 -4.347 166 HD13 LEU 24 1HD1 LEU 24 -0.514 -5.600 -3.739 167 HD21 LEU 24 1HD2 LEU 24 2.253 -2.451 -3.713 168 HD22 LEU 24 2HD2 LEU 24 1.019 -2.786 -4.926 169 HD23 LEU 24 3HD2 LEU 24 0.584 -2.031 -3.381 170 H ARG 25 H ARG 25 2.694 -5.614 -0.831 171 HA ARG 25 HA ARG 25 3.068 -7.738 -2.745 172 HB2 ARG 25 2HB ARG 25 4.793 -6.417 -0.633 173 HB3 ARG 25 3HB ARG 25 5.267 -8.012 -1.192 174 HG2 ARG 25 2HG ARG 25 6.437 -6.713 -2.674 175 HG3 ARG 25 3HG ARG 25 4.984 -7.072 -3.606 176 HD2 ARG 25 2HD ARG 25 4.065 -4.833 -2.698 177 HD3 ARG 25 3HD ARG 25 5.706 -4.517 -2.121 178 HE ARG 25 HE ARG 25 5.828 -5.251 -4.867 179 HH11 ARG 25 2HH2 ARG 25 4.805 -2.556 -2.911 180 HH12 ARG 25 1HH2 ARG 25 5.003 -1.381 -4.185 181 HH21 ARG 25 2HH1 ARG 25 6.187 -3.719 -6.473 182 HH22 ARG 25 1HH1 ARG 25 5.739 -2.063 -6.203 183 H HIS 26 H HIS 26 1.817 -7.852 0.421 184 HA HIS 26 HA HIS 26 2.474 -10.699 0.755 185 HB2 HIS 26 2HB HIS 26 2.397 -8.729 2.587 186 HB3 HIS 26 3HB HIS 26 0.702 -9.186 2.666 187 HD1 HIS 26 1HD HIS 26 2.167 -9.659 5.199 188 HD2 HIS 26 2HD HIS 26 2.257 -12.447 2.045 189 HE1 HIS 26 1HE HIS 26 2.870 -11.900 6.216 190 H TYR 27 H TYR 27 -0.444 -8.574 0.618 191 HA TYR 27 HA TYR 27 -2.447 -10.545 0.362 192 HB2 TYR 27 2HB TYR 27 -3.147 -8.345 0.711 193 HB3 TYR 27 3HB TYR 27 -2.145 -7.701 -0.581 194 HD1 TYR 27 1HD TYR 27 -5.294 -9.568 0.131 195 HD2 TYR 27 2HD TYR 27 -2.856 -7.668 -2.880 196 HE1 TYR 27 1HE TYR 27 -7.202 -9.643 -1.462 197 HE2 TYR 27 2HE TYR 27 -4.770 -7.762 -4.482 198 HH TYR 27 HH TYR 27 -7.997 -8.810 -3.505 199 H LEU 28 H LEU 28 -0.436 -9.078 -2.235 200 HA LEU 28 HA LEU 28 -1.686 -10.505 -4.376 201 HB2 LEU 28 2HB LEU 28 0.723 -8.823 -3.972 202 HB3 LEU 28 3HB LEU 28 1.020 -10.100 -5.120 203 HG LEU 28 HG LEU 28 -1.234 -8.066 -5.316 204 HD11 LEU 28 2HD1 LEU 28 1.551 -7.873 -6.000 205 HD12 LEU 28 3HD1 LEU 28 0.652 -8.007 -7.518 206 HD13 LEU 28 1HD1 LEU 28 0.233 -6.746 -6.368 207 HD21 LEU 28 1HD2 LEU 28 -0.430 -10.424 -7.067 208 HD22 LEU 28 2HD2 LEU 28 -2.036 -10.028 -6.418 209 HD23 LEU 28 3HD2 LEU 28 -1.357 -9.045 -7.707 210 H ASN 29 H ASN 29 1.022 -11.352 -2.257 211 HA ASN 29 HA ASN 29 1.571 -13.873 -3.579 212 HB2 ASN 29 2HB ASN 29 2.962 -12.285 -1.756 213 HB3 ASN 29 3HB ASN 29 2.393 -13.605 -0.747 214 HD21 ASN 29 1HD2 ASN 29 3.155 -15.799 -1.244 215 HD22 ASN 29 2HD2 ASN 29 4.623 -15.913 -2.234 216 H LEU 30 H LEU 30 -0.758 -12.786 -1.224 217 HA LEU 30 HA LEU 30 -1.429 -15.479 -0.319 218 HB2 LEU 30 2HB LEU 30 -2.009 -12.712 0.486 219 HB3 LEU 30 3HB LEU 30 -3.467 -13.681 0.499 220 HG LEU 30 HG LEU 30 -0.869 -14.415 1.896 221 HD11 LEU 30 2HD1 LEU 30 -1.876 -13.708 3.951 222 HD12 LEU 30 3HD1 LEU 30 -2.122 -12.377 2.806 223 HD13 LEU 30 1HD1 LEU 30 -3.462 -13.472 3.184 224 HD21 LEU 30 1HD2 LEU 30 -1.973 -16.256 2.863 225 HD22 LEU 30 2HD2 LEU 30 -3.592 -15.636 2.499 226 HD23 LEU 30 3HD2 LEU 30 -2.605 -16.310 1.215 227 H VAL 31 H VAL 31 -2.174 -13.675 -3.027 228 HA VAL 31 HA VAL 31 -4.758 -15.080 -3.558 229 HB VAL 31 HB VAL 31 -3.336 -12.666 -4.693 230 HG11 VAL 31 2HG1 VAL 31 -5.623 -14.151 -6.018 231 HG12 VAL 31 3HG1 VAL 31 -5.284 -12.430 -6.309 232 HG13 VAL 31 1HG1 VAL 31 -4.073 -13.651 -6.727 233 HG21 VAL 31 1HG2 VAL 31 -5.133 -12.863 -2.656 234 HG22 VAL 31 2HG2 VAL 31 -5.005 -11.457 -3.717 235 HG23 VAL 31 3HG2 VAL 31 -6.253 -12.692 -4.015 236 H THR 32 H THR 32 -1.443 -15.527 -4.143 237 HA THR 32 HA THR 32 -1.990 -17.462 -6.284 238 HB THR 32 HB THR 32 0.336 -15.570 -6.691 239 HG1 THR 32 1HG THR 32 -1.439 -14.216 -6.545 240 HG21 THR 32 1HG2 THR 32 -1.131 -17.633 -8.268 241 HG22 THR 32 2HG2 THR 32 -0.739 -16.165 -9.157 242 HG23 THR 32 3HG2 THR 32 0.560 -17.088 -8.378 243 H ARG 33 H ARG 33 0.346 -18.656 -6.711 244 HA ARG 33 HA ARG 33 1.720 -20.224 -5.682 245 HB2 ARG 33 2HB ARG 33 3.736 -19.253 -4.765 246 HB3 ARG 33 3HB ARG 33 3.245 -18.422 -6.222 247 HG2 ARG 33 2HG ARG 33 2.465 -17.322 -3.491 248 HG3 ARG 33 3HG ARG 33 4.086 -17.086 -4.108 249 HD2 ARG 33 2HD ARG 33 2.161 -16.452 -6.197 250 HD3 ARG 33 3HD ARG 33 1.752 -15.583 -4.711 251 HE ARG 33 HE ARG 33 4.550 -15.360 -5.233 252 HH11 ARG 33 2HH2 ARG 33 1.494 -13.912 -6.181 253 HH12 ARG 33 1HH2 ARG 33 2.268 -12.448 -6.707 254 HH21 ARG 33 2HH1 ARG 33 5.446 -13.480 -5.812 255 HH22 ARG 33 1HH1 ARG 33 4.513 -12.227 -6.556 256 H GLN 34 H GLN 34 -0.625 -19.876 -4.112 257 HA GLN 34 HA GLN 34 0.274 -20.716 -1.397 258 HB2 GLN 34 2HB GLN 34 -1.547 -18.472 -2.231 259 HB3 GLN 34 3HB GLN 34 -2.104 -19.454 -0.904 260 HG2 GLN 34 2HG GLN 34 0.769 -18.701 -0.649 261 HG3 GLN 34 3HG GLN 34 -0.336 -17.345 -0.743 262 HE21 GLN 34 1HE2 GLN 34 0.767 -17.078 1.484 263 HE22 GLN 34 2HE2 GLN 34 -0.214 -17.806 2.772 264 H ARG 35 H ARG 35 -0.014 -22.784 -1.809 265 HA ARG 35 HA ARG 35 -1.090 -24.792 -1.969 266 HB2 ARG 35 2HB ARG 35 -3.021 -22.969 -0.689 267 HB3 ARG 35 3HB ARG 35 -3.844 -24.260 -1.538 268 HG2 ARG 35 2HG ARG 35 -1.522 -24.760 0.363 269 HG3 ARG 35 3HG ARG 35 -3.215 -24.686 0.891 270 HD2 ARG 35 2HD ARG 35 -3.858 -26.507 -0.538 271 HD3 ARG 35 3HD ARG 35 -2.280 -26.538 -1.342 272 HE ARG 35 HE ARG 35 -1.654 -26.917 1.307 273 HH11 ARG 35 2HH2 ARG 35 -3.621 -28.642 -1.000 274 HH12 ARG 35 1HH2 ARG 35 -3.313 -30.206 -0.291 275 HH21 ARG 35 2HH1 ARG 35 -1.247 -28.936 2.205 276 HH22 ARG 35 1HH1 ARG 35 -1.999 -30.337 1.527 277 H TYR 36 H TYR 36 -0.459 -24.899 -4.087 278 HA TYR 36 HA TYR 36 -2.628 -24.647 -6.129 279 HB2 TYR 36 2HB TYR 36 0.007 -23.597 -6.097 280 HB3 TYR 36 3HB TYR 36 0.074 -24.948 -7.202 281 HD1 TYR 36 2HD TYR 36 -1.409 -21.644 -6.526 282 HD2 TYR 36 1HD TYR 36 -1.240 -24.950 -9.287 283 HE1 TYR 36 2HE TYR 36 -2.363 -20.192 -8.332 284 HE2 TYR 36 1HE TYR 36 -2.169 -23.499 -11.087 285 HH TYR 36 HH TYR 36 -2.427 -21.145 -11.673 286 HN1 NH2 37 2HN NH2 37 -0.571 -28.191 -5.974 287 HN2 NH2 37 1HN NH2 37 0.280 -26.774 -5.379 Start of MODEL 16 1 H1 TYR 1 1H TYR 1 -13.762 -7.564 -4.678 2 H2 TYR 1 2H TYR 1 -12.685 -6.646 -3.814 3 H3 TYR 1 3H TYR 1 -13.912 -5.919 -4.628 4 HA TYR 1 HA TYR 1 -12.396 -7.492 -6.385 5 HB2 TYR 1 2HB TYR 1 -13.245 -4.602 -6.146 6 HB3 TYR 1 3HB TYR 1 -12.020 -5.030 -7.318 7 HD1 TYR 1 1HD TYR 1 -12.489 -6.783 -9.106 8 HD2 TYR 1 2HD TYR 1 -15.595 -5.072 -6.623 9 HE1 TYR 1 1HE TYR 1 -14.182 -7.477 -10.752 10 HE2 TYR 1 2HE TYR 1 -17.293 -5.804 -8.290 11 HH TYR 1 HH TYR 1 -16.400 -7.205 -11.422 12 HA PRO 2 HA PRO 2 -8.273 -6.695 -4.925 13 HB2 PRO 2 2HB PRO 2 -6.833 -6.656 -7.286 14 HB3 PRO 2 3HB PRO 2 -7.435 -8.128 -6.490 15 HG2 PRO 2 2HG PRO 2 -8.481 -6.774 -8.925 16 HG3 PRO 2 3HG PRO 2 -8.578 -8.496 -8.448 17 HD2 PRO 2 2HD PRO 2 -10.575 -6.490 -8.192 18 HD3 PRO 2 3HD PRO 2 -10.646 -8.147 -7.515 19 H ALA 3 H ALA 3 -7.422 -4.855 -4.244 20 HA ALA 3 HA ALA 3 -6.710 -2.682 -5.967 21 HB1 ALA 3 2HB ALA 3 -8.772 -2.016 -3.811 22 HB2 ALA 3 3HB ALA 3 -8.115 -0.943 -5.070 23 HB3 ALA 3 1HB ALA 3 -9.215 -2.254 -5.513 24 H LYS 4 H LYS 4 -5.652 -0.931 -4.600 25 HA LYS 4 HA LYS 4 -4.223 -2.039 -2.256 26 HB2 LYS 4 2HB LYS 4 -2.860 -0.937 -3.911 27 HB3 LYS 4 3HB LYS 4 -3.898 0.494 -3.896 28 HG2 LYS 4 2HG LYS 4 -3.258 0.843 -1.459 29 HG3 LYS 4 3HG LYS 4 -2.160 -0.502 -1.596 30 HD2 LYS 4 2HD LYS 4 -0.814 1.363 -1.884 31 HD3 LYS 4 3HD LYS 4 -1.046 0.838 -3.546 32 HE2 LYS 4 2HE LYS 4 -3.088 2.722 -2.394 33 HE3 LYS 4 3HE LYS 4 -1.474 3.386 -2.557 34 HZ1 LYS 4 2HZ LYS 4 -2.121 2.026 -4.914 35 HZ2 LYS 4 3HZ LYS 4 -3.356 3.060 -4.570 36 HZ3 LYS 4 1HZ LYS 4 -1.821 3.639 -4.707 37 HA PRO 5 HA PRO 5 -7.305 0.363 0.163 38 HB2 PRO 5 2HB PRO 5 -6.804 -0.853 2.582 39 HB3 PRO 5 3HB PRO 5 -7.909 -1.509 1.355 40 HG2 PRO 5 2HG PRO 5 -5.224 -2.522 2.115 41 HG3 PRO 5 3HG PRO 5 -6.573 -3.356 1.326 42 HD2 PRO 5 2HD PRO 5 -4.238 -2.173 0.093 43 HD3 PRO 5 3HD PRO 5 -5.583 -3.042 -0.693 44 H GLU 6 H GLU 6 -6.893 1.940 1.935 45 HA GLU 6 HA GLU 6 -4.705 2.587 3.390 46 HB2 GLU 6 2HB GLU 6 -4.314 3.387 0.521 47 HB3 GLU 6 3HB GLU 6 -4.035 4.648 1.710 48 HG2 GLU 6 2HG GLU 6 -2.163 3.707 2.582 49 HG3 GLU 6 3HG GLU 6 -2.768 2.085 2.410 50 H ALA 7 H ALA 7 -5.045 4.620 4.411 51 HA ALA 7 HA ALA 7 -6.973 6.526 3.587 52 HB1 ALA 7 2HB ALA 7 -8.272 5.686 5.991 53 HB2 ALA 7 3HB ALA 7 -8.890 5.602 4.327 54 HB3 ALA 7 1HB ALA 7 -8.050 4.214 5.037 55 HA PRO 8 HA PRO 8 -4.819 8.697 6.853 56 HB2 PRO 8 2HB PRO 8 -6.669 10.508 7.832 57 HB3 PRO 8 3HB PRO 8 -5.815 10.671 6.273 58 HG2 PRO 8 2HG PRO 8 -8.645 9.847 6.785 59 HG3 PRO 8 3HG PRO 8 -7.939 10.670 5.362 60 HD2 PRO 8 2HD PRO 8 -8.570 7.920 5.623 61 HD3 PRO 8 3HD PRO 8 -7.613 8.659 4.307 62 H GLY 9 H GLY 9 -4.393 8.598 8.990 63 HA2 GLY 9 2HA GLY 9 -5.445 8.487 11.367 64 HA3 GLY 9 3HA GLY 9 -6.115 6.960 10.767 65 H GLU 10 H GLU 10 -4.034 7.585 12.877 66 HA GLU 10 HA GLU 10 -2.293 6.496 13.801 67 HB2 GLU 10 2HB GLU 10 -3.293 4.517 12.178 68 HB3 GLU 10 3HB GLU 10 -1.645 4.608 11.592 69 HG2 GLU 10 2HG GLU 10 -1.229 4.608 14.321 70 HG3 GLU 10 3HG GLU 10 -2.752 3.749 14.238 71 H ASP 11 H ASP 11 -1.777 8.896 12.423 72 HA ASP 11 HA ASP 11 -0.118 10.248 11.597 73 HB2 ASP 11 2HB ASP 11 1.188 9.679 13.473 74 HB3 ASP 11 3HB ASP 11 1.660 8.125 12.809 75 H ALA 12 H ALA 12 -1.255 9.689 9.578 76 HA ALA 12 HA ALA 12 -0.094 7.863 7.711 77 HB1 ALA 12 2HB ALA 12 -1.734 8.602 6.201 78 HB2 ALA 12 3HB ALA 12 -2.503 8.685 7.791 79 HB3 ALA 12 1HB ALA 12 -1.928 10.176 7.003 80 H SER 13 H SER 13 2.091 8.683 8.171 81 HA SER 13 HA SER 13 2.976 10.938 6.434 82 HB2 SER 13 2HB SER 13 3.689 10.243 9.045 83 HB3 SER 13 3HB SER 13 5.026 9.597 8.093 84 HG SER 13 HG SER 13 5.399 11.748 8.613 85 H ALA 14 H ALA 14 5.448 10.366 5.771 86 HA ALA 14 HA ALA 14 5.416 8.519 3.609 87 HB1 ALA 14 2HB ALA 14 7.630 9.888 5.185 88 HB2 ALA 14 3HB ALA 14 7.964 8.832 3.798 89 HB3 ALA 14 1HB ALA 14 6.988 10.295 3.577 90 H GLU 15 H GLU 15 5.894 7.882 7.023 91 HA GLU 15 HA GLU 15 7.230 5.315 6.655 92 HB2 GLU 15 2HB GLU 15 7.500 6.792 8.670 93 HB3 GLU 15 3HB GLU 15 5.857 6.392 9.160 94 HG2 GLU 15 2HG GLU 15 7.880 4.204 8.508 95 HG3 GLU 15 3HG GLU 15 7.972 5.028 10.055 96 H GLU 16 H GLU 16 3.942 6.181 7.930 97 HA GLU 16 HA GLU 16 2.794 3.652 7.900 98 HB2 GLU 16 2HB GLU 16 1.844 6.447 7.802 99 HB3 GLU 16 3HB GLU 16 0.794 5.382 6.910 100 HG2 GLU 16 2HG GLU 16 1.515 4.198 9.522 101 HG3 GLU 16 3HG GLU 16 0.807 5.791 9.684 102 H LEU 17 H LEU 17 3.279 5.839 5.139 103 HA LEU 17 HA LEU 17 1.981 4.205 3.209 104 HB2 LEU 17 2HB LEU 17 3.356 6.661 3.203 105 HB3 LEU 17 3HB LEU 17 4.394 5.640 2.228 106 HG LEU 17 HG LEU 17 2.785 6.876 0.872 107 HD11 LEU 17 2HD1 LEU 17 3.418 4.837 -0.149 108 HD12 LEU 17 3HD1 LEU 17 2.384 3.871 0.920 109 HD13 LEU 17 1HD1 LEU 17 1.649 4.918 -0.287 110 HD21 LEU 17 1HD2 LEU 17 0.411 6.583 0.969 111 HD22 LEU 17 2HD2 LEU 17 0.522 5.332 2.205 112 HD23 LEU 17 3HD2 LEU 17 0.969 7.008 2.603 113 H SER 18 H SER 18 5.489 4.249 4.060 114 HA SER 18 HA SER 18 6.141 2.002 2.414 115 HB2 SER 18 2HB SER 18 7.590 3.768 3.999 116 HB3 SER 18 3HB SER 18 7.756 2.241 4.880 117 HG SER 18 HG SER 18 8.354 1.293 2.821 118 H ARG 19 H ARG 19 4.817 2.175 5.692 119 HA ARG 19 HA ARG 19 5.041 -0.631 6.316 120 HB2 ARG 19 2HB ARG 19 4.582 1.404 7.871 121 HB3 ARG 19 3HB ARG 19 2.914 1.308 7.329 122 HG2 ARG 19 2HG ARG 19 3.087 0.203 9.425 123 HG3 ARG 19 3HG ARG 19 2.793 -1.047 8.208 124 HD2 ARG 19 2HD ARG 19 5.098 -1.748 8.252 125 HD3 ARG 19 3HD ARG 19 5.588 -0.286 9.143 126 HE ARG 19 HE ARG 19 3.673 -1.706 10.684 127 HH11 ARG 19 2HH2 ARG 19 6.996 -1.947 9.721 128 HH12 ARG 19 1HH2 ARG 19 7.512 -2.816 11.144 129 HH21 ARG 19 2HH1 ARG 19 4.320 -2.818 12.539 130 HH22 ARG 19 1HH1 ARG 19 5.999 -3.221 12.762 131 H TYR 20 H TYR 20 2.708 1.199 4.458 132 HA TYR 20 HA TYR 20 0.767 -0.993 4.324 133 HB2 TYR 20 2HB TYR 20 0.573 1.759 4.335 134 HB3 TYR 20 3HB TYR 20 0.398 1.434 2.637 135 HD1 TYR 20 1HD TYR 20 -1.257 -0.665 2.140 136 HD2 TYR 20 2HD TYR 20 -1.313 1.877 5.632 137 HE1 TYR 20 1HE TYR 20 -3.622 -1.226 2.515 138 HE2 TYR 20 2HE TYR 20 -3.709 1.350 5.982 139 HH TYR 20 HH TYR 20 -5.563 0.366 5.050 140 H TYR 21 H TYR 21 2.771 0.839 1.986 141 HA TYR 21 HA TYR 21 2.123 -0.612 -0.373 142 HB2 TYR 21 2HB TYR 21 4.307 1.195 0.564 143 HB3 TYR 21 3HB TYR 21 4.766 0.094 -0.707 144 HD1 TYR 21 1HD TYR 21 1.426 1.844 -0.193 145 HD2 TYR 21 2HD TYR 21 4.998 1.431 -2.599 146 HE1 TYR 21 1HE TYR 21 0.495 3.393 -1.849 147 HE2 TYR 21 2HE TYR 21 4.011 2.951 -4.306 148 HH TYR 21 HH TYR 21 1.831 5.033 -3.862 149 H ALA 22 H ALA 22 4.373 -1.410 2.243 150 HA ALA 22 HA ALA 22 5.491 -3.770 1.018 151 HB1 ALA 22 2HB ALA 22 6.718 -2.627 2.714 152 HB2 ALA 22 3HB ALA 22 5.362 -2.695 3.862 153 HB3 ALA 22 1HB ALA 22 6.230 -4.180 3.414 154 H SER 23 H SER 23 2.290 -3.266 2.020 155 HA SER 23 HA SER 23 1.857 -6.068 2.892 156 HB2 SER 23 2HB SER 23 0.760 -3.739 3.762 157 HB3 SER 23 3HB SER 23 -0.427 -4.173 2.524 158 HG SER 23 HG SER 23 -0.244 -5.106 4.944 159 H LEU 24 H LEU 24 1.572 -4.051 0.037 160 HA LEU 24 HA LEU 24 -0.411 -5.662 -1.337 161 HB2 LEU 24 2HB LEU 24 1.665 -3.791 -2.533 162 HB3 LEU 24 3HB LEU 24 0.165 -4.323 -3.301 163 HG LEU 24 HG LEU 24 0.331 -2.616 -0.784 164 HD11 LEU 24 2HD1 LEU 24 -0.555 -1.588 -3.470 165 HD12 LEU 24 3HD1 LEU 24 0.116 -0.739 -2.042 166 HD13 LEU 24 1HD1 LEU 24 1.169 -1.676 -3.082 167 HD21 LEU 24 1HD2 LEU 24 -1.822 -4.145 -1.367 168 HD22 LEU 24 2HD2 LEU 24 -1.971 -2.522 -0.728 169 HD23 LEU 24 3HD2 LEU 24 -2.151 -2.832 -2.479 170 H ARG 25 H ARG 25 3.115 -5.542 -1.386 171 HA ARG 25 HA ARG 25 3.528 -7.601 -3.339 172 HB2 ARG 25 2HB ARG 25 5.180 -5.909 -2.436 173 HB3 ARG 25 3HB ARG 25 5.329 -6.874 -0.977 174 HG2 ARG 25 2HG ARG 25 5.795 -8.142 -3.710 175 HG3 ARG 25 3HG ARG 25 7.010 -7.075 -3.011 176 HD2 ARG 25 2HD ARG 25 6.690 -8.659 -0.870 177 HD3 ARG 25 3HD ARG 25 6.144 -9.803 -2.111 178 HE ARG 25 HE ARG 25 8.682 -8.432 -2.661 179 HH11 ARG 25 2HH2 ARG 25 7.341 -11.208 -1.075 180 HH12 ARG 25 1HH2 ARG 25 8.831 -12.092 -0.991 181 HH21 ARG 25 2HH1 ARG 25 10.577 -9.615 -2.786 182 HH22 ARG 25 1HH1 ARG 25 10.661 -11.155 -1.992 183 H HIS 26 H HIS 26 2.466 -7.770 -0.040 184 HA HIS 26 HA HIS 26 3.026 -10.647 0.199 185 HB2 HIS 26 2HB HIS 26 3.115 -8.701 2.063 186 HB3 HIS 26 3HB HIS 26 1.417 -9.113 2.239 187 HD1 HIS 26 1HD HIS 26 1.687 -10.334 4.639 188 HD2 HIS 26 2HD HIS 26 4.315 -11.686 1.609 189 HE1 HIS 26 1HE HIS 26 2.893 -12.366 5.547 190 H TYR 27 H TYR 27 0.140 -8.489 0.199 191 HA TYR 27 HA TYR 27 -1.886 -10.428 -0.025 192 HB2 TYR 27 2HB TYR 27 -2.537 -8.213 0.364 193 HB3 TYR 27 3HB TYR 27 -1.570 -7.582 -0.964 194 HD1 TYR 27 2HD TYR 27 -4.717 -9.386 -0.131 195 HD2 TYR 27 1HD TYR 27 -2.347 -7.555 -3.239 196 HE1 TYR 27 2HE TYR 27 -6.641 -9.562 -1.718 197 HE2 TYR 27 1HE TYR 27 -4.246 -7.763 -4.821 198 HH TYR 27 HH TYR 27 -6.266 -8.909 -5.134 199 H LEU 28 H LEU 28 0.096 -8.995 -2.705 200 HA LEU 28 HA LEU 28 -1.245 -10.452 -4.750 201 HB2 LEU 28 2HB LEU 28 1.309 -8.936 -4.503 202 HB3 LEU 28 3HB LEU 28 1.365 -10.202 -5.714 203 HG LEU 28 HG LEU 28 -0.857 -8.134 -5.595 204 HD11 LEU 28 2HD1 LEU 28 0.258 -6.855 -7.255 205 HD12 LEU 28 3HD1 LEU 28 1.498 -7.187 -6.033 206 HD13 LEU 28 1HD1 LEU 28 1.478 -8.112 -7.546 207 HD21 LEU 28 1HD2 LEU 28 0.022 -9.846 -7.970 208 HD22 LEU 28 2HD2 LEU 28 -1.226 -10.388 -6.858 209 HD23 LEU 28 3HD2 LEU 28 -1.471 -8.906 -7.784 210 H ASN 29 H ASN 29 1.530 -11.385 -2.717 211 HA ASN 29 HA ASN 29 1.911 -13.894 -4.084 212 HB2 ASN 29 2HB ASN 29 3.286 -12.408 -2.087 213 HB3 ASN 29 3HB ASN 29 2.832 -13.915 -1.306 214 HD21 ASN 29 1HD2 ASN 29 5.457 -13.434 -1.552 215 HD22 ASN 29 2HD2 ASN 29 6.118 -14.434 -2.857 216 H LEU 30 H LEU 30 -0.237 -12.863 -1.529 217 HA LEU 30 HA LEU 30 -1.023 -15.428 -0.581 218 HB2 LEU 30 2HB LEU 30 -1.890 -12.636 -0.310 219 HB3 LEU 30 3HB LEU 30 -3.275 -13.702 -0.378 220 HG LEU 30 HG LEU 30 -0.968 -13.777 1.598 221 HD11 LEU 30 2HD1 LEU 30 -3.837 -13.515 2.435 222 HD12 LEU 30 3HD1 LEU 30 -2.370 -12.774 3.103 223 HD13 LEU 30 1HD1 LEU 30 -3.113 -12.111 1.641 224 HD21 LEU 30 1HD2 LEU 30 -1.556 -16.086 1.365 225 HD22 LEU 30 2HD2 LEU 30 -2.460 -15.531 2.774 226 HD23 LEU 30 3HD2 LEU 30 -3.285 -15.712 1.210 227 H VAL 31 H VAL 31 -1.562 -14.101 -3.656 228 HA VAL 31 HA VAL 31 -3.754 -16.057 -4.235 229 HB VAL 31 HB VAL 31 -2.828 -13.567 -5.719 230 HG11 VAL 31 2HG1 VAL 31 -3.525 -14.970 -7.458 231 HG12 VAL 31 3HG1 VAL 31 -4.857 -15.675 -6.508 232 HG13 VAL 31 1HG1 VAL 31 -4.949 -14.001 -7.108 233 HG21 VAL 31 1HG2 VAL 31 -4.093 -12.777 -3.946 234 HG22 VAL 31 2HG2 VAL 31 -5.366 -13.021 -5.148 235 HG23 VAL 31 3HG2 VAL 31 -5.121 -14.221 -3.865 236 H THR 32 H THR 32 -0.423 -15.796 -4.364 237 HA THR 32 HA THR 32 -0.090 -17.385 -6.829 238 HB THR 32 HB THR 32 2.148 -16.409 -5.043 239 HG1 THR 32 1HG THR 32 2.147 -14.499 -6.209 240 HG21 THR 32 1HG2 THR 32 3.501 -16.884 -6.815 241 HG22 THR 32 2HG2 THR 32 2.136 -17.780 -7.527 242 HG23 THR 32 3HG2 THR 32 2.410 -16.108 -7.976 243 H ARG 33 H ARG 33 2.287 -18.722 -5.901 244 HA ARG 33 HA ARG 33 1.172 -20.819 -4.073 245 HB2 ARG 33 2HB ARG 33 3.154 -20.992 -6.372 246 HB3 ARG 33 3HB ARG 33 2.878 -22.295 -5.221 247 HG2 ARG 33 2HG ARG 33 1.175 -23.045 -6.369 248 HG3 ARG 33 3HG ARG 33 0.264 -21.587 -6.057 249 HD2 ARG 33 2HD ARG 33 0.552 -20.763 -8.158 250 HD3 ARG 33 3HD ARG 33 2.232 -21.278 -8.278 251 HE ARG 33 HE ARG 33 -0.059 -22.690 -9.280 252 HH11 ARG 33 2HH2 ARG 33 3.085 -23.289 -7.881 253 HH12 ARG 33 1HH2 ARG 33 3.265 -24.853 -8.639 254 HH21 ARG 33 2HH1 ARG 33 0.166 -24.747 -10.174 255 HH22 ARG 33 1HH1 ARG 33 1.616 -25.664 -9.867 256 H GLN 34 H GLN 34 2.100 -18.591 -2.893 257 HA GLN 34 HA GLN 34 4.832 -18.792 -2.002 258 HB2 GLN 34 2HB GLN 34 4.199 -17.217 -0.305 259 HB3 GLN 34 3HB GLN 34 3.419 -16.768 -1.809 260 HG2 GLN 34 2HG GLN 34 1.596 -16.514 -0.484 261 HG3 GLN 34 3HG GLN 34 1.385 -18.238 -0.759 262 HE21 GLN 34 1HE2 GLN 34 0.801 -19.240 1.227 263 HE22 GLN 34 2HE2 GLN 34 1.471 -18.650 2.758 264 H ARG 35 H ARG 35 5.373 -19.288 0.343 265 HA ARG 35 HA ARG 35 3.925 -21.699 1.344 266 HB2 ARG 35 2HB ARG 35 6.925 -21.349 0.909 267 HB3 ARG 35 3HB ARG 35 6.236 -22.517 2.046 268 HG2 ARG 35 2HG ARG 35 4.820 -23.408 0.119 269 HG3 ARG 35 3HG ARG 35 5.831 -22.460 -0.977 270 HD2 ARG 35 2HD ARG 35 7.122 -24.316 1.056 271 HD3 ARG 35 3HD ARG 35 6.352 -25.005 -0.378 272 HE ARG 35 HE ARG 35 8.091 -22.917 -1.205 273 HH11 ARG 35 2HH2 ARG 35 8.371 -26.091 0.189 274 HH12 ARG 35 1HH2 ARG 35 9.819 -26.516 -0.681 275 HH21 ARG 35 2HH1 ARG 35 10.075 -23.423 -2.210 276 HH22 ARG 35 1HH1 ARG 35 10.735 -25.023 -2.013 277 H TYR 36 H TYR 36 3.349 -21.553 3.391 278 HA TYR 36 HA TYR 36 4.886 -19.942 5.306 279 HB2 TYR 36 2HB TYR 36 3.230 -18.444 4.095 280 HB3 TYR 36 3HB TYR 36 1.931 -19.432 4.751 281 HD1 TYR 36 1HD TYR 36 1.536 -19.451 7.242 282 HD2 TYR 36 2HD TYR 36 4.406 -16.823 5.380 283 HE1 TYR 36 1HE TYR 36 1.642 -18.091 9.328 284 HE2 TYR 36 2HE TYR 36 4.487 -15.445 7.461 285 HH TYR 36 HH TYR 36 2.959 -16.488 10.448 286 HN1 NH2 37 2HN NH2 37 3.506 -22.126 7.748 287 HN2 NH2 37 1HN NH2 37 4.554 -20.721 7.501 Start of MODEL 17 1 H1 TYR 1 1H TYR 1 -12.211 -2.028 3.461 2 H2 TYR 1 2H TYR 1 -10.675 -2.611 3.228 3 H3 TYR 1 3H TYR 1 -11.029 -1.064 2.820 4 HA TYR 1 HA TYR 1 -12.708 -2.967 1.533 5 HB2 TYR 1 2HB TYR 1 -11.150 -0.486 0.826 6 HB3 TYR 1 3HB TYR 1 -11.567 -1.582 -0.470 7 HD1 TYR 1 1HD TYR 1 -13.080 0.509 2.278 8 HD2 TYR 1 2HD TYR 1 -13.758 -1.675 -1.399 9 HE1 TYR 1 1HE TYR 1 -15.388 1.406 2.150 10 HE2 TYR 1 2HE TYR 1 -16.048 -0.778 -1.511 11 HH TYR 1 HH TYR 1 -17.622 0.493 -0.485 12 HA PRO 2 HA PRO 2 -9.538 -5.804 0.232 13 HB2 PRO 2 2HB PRO 2 -10.485 -6.621 -2.243 14 HB3 PRO 2 3HB PRO 2 -11.147 -7.170 -0.681 15 HG2 PRO 2 2HG PRO 2 -12.280 -5.196 -2.619 16 HG3 PRO 2 3HG PRO 2 -13.123 -6.263 -1.455 17 HD2 PRO 2 2HD PRO 2 -12.515 -3.504 -1.164 18 HD3 PRO 2 3HD PRO 2 -13.150 -4.587 0.109 19 H ALA 3 H ALA 3 -8.072 -6.253 -1.652 20 HA ALA 3 HA ALA 3 -6.398 -5.639 -3.077 21 HB1 ALA 3 2HB ALA 3 -8.339 -4.452 -4.364 22 HB2 ALA 3 3HB ALA 3 -7.653 -2.966 -3.682 23 HB3 ALA 3 1HB ALA 3 -6.659 -4.012 -4.719 24 H LYS 4 H LYS 4 -4.725 -3.703 -3.324 25 HA LYS 4 HA LYS 4 -3.514 -3.280 -0.881 26 HB2 LYS 4 2HB LYS 4 -1.966 -2.094 -2.027 27 HB3 LYS 4 3HB LYS 4 -2.673 -2.981 -3.347 28 HG2 LYS 4 2HG LYS 4 -3.145 -0.049 -2.629 29 HG3 LYS 4 3HG LYS 4 -2.142 -0.677 -3.919 30 HD2 LYS 4 2HD LYS 4 -4.299 -1.810 -4.810 31 HD3 LYS 4 3HD LYS 4 -5.178 -0.696 -3.744 32 HE2 LYS 4 2HE LYS 4 -4.326 1.236 -4.846 33 HE3 LYS 4 3HE LYS 4 -3.052 0.300 -5.648 34 HZ1 LYS 4 2HZ LYS 4 -4.925 -0.890 -6.799 35 HZ2 LYS 4 3HZ LYS 4 -5.934 0.311 -6.254 36 HZ3 LYS 4 1HZ LYS 4 -4.714 0.688 -7.258 37 HA PRO 5 HA PRO 5 -5.689 0.083 0.964 38 HB2 PRO 5 2HB PRO 5 -3.724 1.343 2.380 39 HB3 PRO 5 3HB PRO 5 -4.498 -0.190 2.898 40 HG2 PRO 5 2HG PRO 5 -1.779 0.289 1.758 41 HG3 PRO 5 3HG PRO 5 -2.352 -1.042 2.811 42 HD2 PRO 5 2HD PRO 5 -1.968 -1.100 -0.007 43 HD3 PRO 5 3HD PRO 5 -2.774 -2.354 0.983 44 H GLU 6 H GLU 6 -5.967 2.394 0.977 45 HA GLU 6 HA GLU 6 -4.353 3.935 -0.961 46 HB2 GLU 6 2HB GLU 6 -7.334 4.117 -1.243 47 HB3 GLU 6 3HB GLU 6 -6.044 4.406 -2.406 48 HG2 GLU 6 2HG GLU 6 -5.687 1.886 -2.498 49 HG3 GLU 6 3HG GLU 6 -7.106 1.713 -1.453 50 H ALA 7 H ALA 7 -3.778 5.652 0.102 51 HA ALA 7 HA ALA 7 -3.696 7.510 1.323 52 HB1 ALA 7 2HB ALA 7 -5.609 8.837 1.733 53 HB2 ALA 7 3HB ALA 7 -6.032 7.895 0.288 54 HB3 ALA 7 1HB ALA 7 -6.669 7.424 1.875 55 HA PRO 8 HA PRO 8 -3.342 5.892 5.447 56 HB2 PRO 8 2HB PRO 8 -2.920 8.197 6.939 57 HB3 PRO 8 3HB PRO 8 -1.685 7.350 5.969 58 HG2 PRO 8 2HG PRO 8 -3.112 9.895 5.360 59 HG3 PRO 8 3HG PRO 8 -1.517 9.319 4.794 60 HD2 PRO 8 2HD PRO 8 -3.987 9.268 3.371 61 HD3 PRO 8 3HD PRO 8 -2.450 8.492 2.878 62 H GLY 9 H GLY 9 -4.633 5.446 7.164 63 HA2 GLY 9 2HA GLY 9 -7.396 6.489 7.183 64 HA3 GLY 9 3HA GLY 9 -6.761 5.129 8.119 65 H GLU 10 H GLU 10 -7.193 5.674 10.216 66 HA GLU 10 HA GLU 10 -6.236 8.315 11.237 67 HB2 GLU 10 2HB GLU 10 -8.126 8.409 12.703 68 HB3 GLU 10 3HB GLU 10 -8.671 8.270 11.037 69 HG2 GLU 10 2HG GLU 10 -9.224 5.915 11.327 70 HG3 GLU 10 3HG GLU 10 -8.507 5.881 12.937 71 H ASP 11 H ASP 11 -4.963 5.574 11.187 72 HA ASP 11 HA ASP 11 -4.063 5.527 13.985 73 HB2 ASP 11 2HB ASP 11 -6.221 4.063 13.663 74 HB3 ASP 11 3HB ASP 11 -5.155 2.933 12.845 75 H ALA 12 H ALA 12 -2.595 6.338 11.837 76 HA ALA 12 HA ALA 12 -0.526 4.278 11.608 77 HB1 ALA 12 2HB ALA 12 -0.502 4.660 9.044 78 HB2 ALA 12 3HB ALA 12 -1.759 3.607 9.722 79 HB3 ALA 12 1HB ALA 12 -2.151 5.278 9.247 80 H SER 13 H SER 13 1.318 5.264 12.062 81 HA SER 13 HA SER 13 1.679 8.168 11.669 82 HB2 SER 13 2HB SER 13 2.729 6.331 13.534 83 HB3 SER 13 3HB SER 13 4.093 6.697 12.472 84 HG SER 13 HG SER 13 3.884 8.212 14.167 85 H ALA 14 H ALA 14 4.155 8.573 10.933 86 HA ALA 14 HA ALA 14 4.387 8.205 8.149 87 HB1 ALA 14 2HB ALA 14 6.050 9.671 8.473 88 HB2 ALA 14 3HB ALA 14 5.844 9.521 10.224 89 HB3 ALA 14 1HB ALA 14 7.003 8.485 9.376 90 H GLU 15 H GLU 15 5.175 5.938 10.670 91 HA GLU 15 HA GLU 15 6.874 4.256 8.963 92 HB2 GLU 15 2HB GLU 15 6.994 4.668 11.598 93 HB3 GLU 15 3HB GLU 15 5.785 3.405 11.657 94 HG2 GLU 15 2HG GLU 15 7.389 1.846 11.440 95 HG3 GLU 15 3HG GLU 15 7.763 2.438 9.833 96 H GLU 16 H GLU 16 3.659 3.994 10.539 97 HA GLU 16 HA GLU 16 2.874 1.429 9.604 98 HB2 GLU 16 2HB GLU 16 1.425 3.947 10.353 99 HB3 GLU 16 3HB GLU 16 0.536 2.615 9.663 100 HG2 GLU 16 2HG GLU 16 2.337 1.834 11.900 101 HG3 GLU 16 3HG GLU 16 1.114 2.997 12.374 102 H LEU 17 H LEU 17 2.904 4.573 7.957 103 HA LEU 17 HA LEU 17 1.490 3.899 5.610 104 HB2 LEU 17 2HB LEU 17 3.000 6.047 6.563 105 HB3 LEU 17 3HB LEU 17 3.952 5.532 5.184 106 HG LEU 17 HG LEU 17 0.941 5.910 4.963 107 HD11 LEU 17 2HD1 LEU 17 2.833 8.147 4.247 108 HD12 LEU 17 3HD1 LEU 17 1.081 8.173 4.563 109 HD13 LEU 17 1HD1 LEU 17 2.215 7.992 5.902 110 HD21 LEU 17 1HD2 LEU 17 2.055 4.773 3.070 111 HD22 LEU 17 2HD2 LEU 17 1.495 6.381 2.585 112 HD23 LEU 17 3HD2 LEU 17 3.215 6.108 2.931 113 H SER 18 H SER 18 4.916 3.274 6.401 114 HA SER 18 HA SER 18 5.576 2.043 3.871 115 HB2 SER 18 2HB SER 18 7.128 2.893 5.899 116 HB3 SER 18 3HB SER 18 6.982 1.198 6.397 117 HG SER 18 HG SER 18 7.707 2.050 3.787 118 H ARG 19 H ARG 19 4.425 0.798 7.013 119 HA ARG 19 HA ARG 19 4.339 -1.996 6.233 120 HB2 ARG 19 2HB ARG 19 4.204 -1.011 8.617 121 HB3 ARG 19 3HB ARG 19 2.539 -0.609 8.256 122 HG2 ARG 19 2HG ARG 19 1.997 -2.600 9.069 123 HG3 ARG 19 3HG ARG 19 2.563 -3.297 7.566 124 HD2 ARG 19 2HD ARG 19 4.584 -2.834 9.782 125 HD3 ARG 19 3HD ARG 19 3.397 -4.106 9.975 126 HE ARG 19 HE ARG 19 4.375 -5.383 8.357 127 HH11 ARG 19 2HH2 ARG 19 5.892 -2.241 8.155 128 HH12 ARG 19 1HH2 ARG 19 7.123 -2.786 7.030 129 HH21 ARG 19 2HH1 ARG 19 6.015 -6.044 6.953 130 HH22 ARG 19 1HH1 ARG 19 7.182 -4.875 6.383 131 H TYR 20 H TYR 20 1.994 0.630 5.875 132 HA TYR 20 HA TYR 20 -0.160 -0.911 4.869 133 HB2 TYR 20 2HB TYR 20 0.343 1.776 5.512 134 HB3 TYR 20 3HB TYR 20 0.164 1.855 3.789 135 HD1 TYR 20 2HD TYR 20 -1.689 -0.388 6.228 136 HD2 TYR 20 1HD TYR 20 -1.827 3.126 3.713 137 HE1 TYR 20 2HE TYR 20 -4.142 -0.261 6.535 138 HE2 TYR 20 1HE TYR 20 -4.268 3.279 4.100 139 HH TYR 20 HH TYR 20 -6.052 2.446 5.238 140 H TYR 21 H TYR 21 2.362 0.906 3.117 141 HA TYR 21 HA TYR 21 1.543 -0.063 0.516 142 HB2 TYR 21 2HB TYR 21 3.431 1.830 1.640 143 HB3 TYR 21 3HB TYR 21 4.282 0.803 0.514 144 HD1 TYR 21 1HD TYR 21 0.776 2.265 0.558 145 HD2 TYR 21 2HD TYR 21 4.557 1.937 -1.501 146 HE1 TYR 21 1HE TYR 21 -0.118 3.647 -1.297 147 HE2 TYR 21 2HE TYR 21 3.660 3.347 -3.351 148 HH TYR 21 HH TYR 21 0.419 4.800 -3.249 149 H ALA 22 H ALA 22 3.899 -1.280 2.887 150 HA ALA 22 HA ALA 22 4.848 -3.376 1.082 151 HB1 ALA 22 2HB ALA 22 5.394 -2.846 4.029 152 HB2 ALA 22 3HB ALA 22 6.283 -3.969 2.979 153 HB3 ALA 22 1HB ALA 22 6.342 -2.226 2.658 154 H SER 23 H SER 23 1.966 -3.119 2.744 155 HA SER 23 HA SER 23 1.779 -5.949 3.542 156 HB2 SER 23 2HB SER 23 0.256 -3.493 4.043 157 HB3 SER 23 3HB SER 23 -0.807 -4.811 3.562 158 HG SER 23 HG SER 23 0.419 -6.100 5.157 159 H LEU 24 H LEU 24 1.008 -3.995 0.752 160 HA LEU 24 HA LEU 24 -0.880 -5.799 -0.452 161 HB2 LEU 24 2HB LEU 24 -1.138 -4.083 -1.745 162 HB3 LEU 24 3HB LEU 24 0.207 -3.243 -1.015 163 HG LEU 24 HG LEU 24 1.705 -4.373 -2.784 164 HD11 LEU 24 2HD1 LEU 24 0.275 -4.869 -4.931 165 HD12 LEU 24 3HD1 LEU 24 0.419 -6.128 -3.711 166 HD13 LEU 24 1HD1 LEU 24 -1.056 -5.157 -3.795 167 HD21 LEU 24 1HD2 LEU 24 -0.389 -2.483 -3.859 168 HD22 LEU 24 2HD2 LEU 24 0.995 -2.003 -2.847 169 HD23 LEU 24 3HD2 LEU 24 1.266 -2.731 -4.435 170 H ARG 25 H ARG 25 2.634 -5.419 -0.847 171 HA ARG 25 HA ARG 25 3.044 -7.554 -2.724 172 HB2 ARG 25 2HB ARG 25 4.861 -6.278 -0.641 173 HB3 ARG 25 3HB ARG 25 5.422 -7.471 -1.797 174 HG2 ARG 25 2HG ARG 25 3.975 -5.198 -3.077 175 HG3 ARG 25 3HG ARG 25 5.392 -4.719 -2.150 176 HD2 ARG 25 2HD ARG 25 6.595 -6.679 -3.472 177 HD3 ARG 25 3HD ARG 25 5.229 -6.535 -4.570 178 HE ARG 25 HE ARG 25 6.093 -4.513 -5.352 179 HH11 ARG 25 2HH2 ARG 25 7.877 -5.386 -2.464 180 HH12 ARG 25 1HH2 ARG 25 9.121 -4.199 -2.720 181 HH21 ARG 25 2HH1 ARG 25 7.546 -2.849 -5.529 182 HH22 ARG 25 1HH1 ARG 25 8.880 -2.704 -4.419 183 H HIS 26 H HIS 26 2.281 -7.666 0.619 184 HA HIS 26 HA HIS 26 3.249 -10.421 0.967 185 HB2 HIS 26 2HB HIS 26 3.062 -8.373 2.741 186 HB3 HIS 26 3HB HIS 26 1.480 -9.099 3.005 187 HD1 HIS 26 1HD HIS 26 5.016 -10.678 2.498 188 HD2 HIS 26 2HD HIS 26 1.685 -10.700 5.079 189 HE1 HIS 26 1HE HIS 26 5.529 -12.377 4.335 190 H TYR 27 H TYR 27 0.057 -8.716 1.072 191 HA TYR 27 HA TYR 27 -1.617 -10.980 1.010 192 HB2 TYR 27 2HB TYR 27 -2.620 -8.908 1.432 193 HB3 TYR 27 3HB TYR 27 -1.878 -8.148 0.028 194 HD1 TYR 27 1HD TYR 27 -4.140 -11.130 0.650 195 HD2 TYR 27 2HD TYR 27 -3.280 -7.646 -1.746 196 HE1 TYR 27 1HE TYR 27 -6.107 -11.624 -0.764 197 HE2 TYR 27 2HE TYR 27 -5.261 -8.151 -3.177 198 HH TYR 27 HH TYR 27 -7.370 -10.944 -2.526 199 H LEU 28 H LEU 28 -0.183 -9.232 -1.802 200 HA LEU 28 HA LEU 28 -1.399 -10.866 -3.778 201 HB2 LEU 28 2HB LEU 28 0.742 -8.853 -3.674 202 HB3 LEU 28 3HB LEU 28 1.187 -10.148 -4.761 203 HG LEU 28 HG LEU 28 -1.390 -8.531 -4.922 204 HD11 LEU 28 2HD1 LEU 28 -0.370 -7.535 -6.911 205 HD12 LEU 28 3HD1 LEU 28 0.720 -7.307 -5.538 206 HD13 LEU 28 1HD1 LEU 28 1.074 -8.559 -6.727 207 HD21 LEU 28 1HD2 LEU 28 -1.768 -10.789 -5.859 208 HD22 LEU 28 2HD2 LEU 28 -1.614 -9.626 -7.174 209 HD23 LEU 28 3HD2 LEU 28 -0.246 -10.687 -6.765 210 H ASN 29 H ASN 29 1.790 -11.261 -2.162 211 HA ASN 29 HA ASN 29 2.367 -13.673 -3.516 212 HB2 ASN 29 2HB ASN 29 3.812 -12.012 -1.918 213 HB3 ASN 29 3HB ASN 29 3.571 -13.373 -0.818 214 HD21 ASN 29 1HD2 ASN 29 6.080 -12.477 -1.914 215 HD22 ASN 29 2HD2 ASN 29 6.637 -13.780 -2.979 216 H LEU 30 H LEU 30 0.388 -13.007 -0.742 217 HA LEU 30 HA LEU 30 0.110 -15.733 0.189 218 HB2 LEU 30 2HB LEU 30 -0.878 -13.037 0.887 219 HB3 LEU 30 3HB LEU 30 -2.113 -14.251 1.112 220 HG LEU 30 HG LEU 30 0.693 -14.356 2.304 221 HD11 LEU 30 2HD1 LEU 30 -0.194 -13.584 4.330 222 HD12 LEU 30 3HD1 LEU 30 -0.990 -12.543 3.144 223 HD13 LEU 30 1HD1 LEU 30 -1.876 -13.907 3.853 224 HD21 LEU 30 1HD2 LEU 30 -0.216 -16.626 2.070 225 HD22 LEU 30 2HD2 LEU 30 -0.348 -16.149 3.762 226 HD23 LEU 30 3HD2 LEU 30 -1.783 -16.103 2.707 227 H VAL 31 H VAL 31 -1.130 -14.163 -2.533 228 HA VAL 31 HA VAL 31 -3.420 -16.057 -2.834 229 HB VAL 31 HB VAL 31 -2.653 -13.441 -4.156 230 HG11 VAL 31 2HG1 VAL 31 -4.728 -13.618 -5.524 231 HG12 VAL 31 3HG1 VAL 31 -3.466 -14.741 -6.018 232 HG13 VAL 31 1HG1 VAL 31 -4.846 -15.335 -5.067 233 HG21 VAL 31 1HG2 VAL 31 -3.910 -13.478 -1.945 234 HG22 VAL 31 2HG2 VAL 31 -4.729 -12.646 -3.268 235 HG23 VAL 31 3HG2 VAL 31 -5.241 -14.286 -2.797 236 H THR 32 H THR 32 -0.122 -15.766 -3.701 237 HA THR 32 HA THR 32 0.001 -16.908 -6.257 238 HB THR 32 HB THR 32 2.016 -17.640 -4.130 239 HG1 THR 32 1HG THR 32 2.432 -15.694 -3.730 240 HG21 THR 32 1HG2 THR 32 3.534 -17.746 -5.820 241 HG22 THR 32 2HG2 THR 32 2.146 -17.798 -6.937 242 HG23 THR 32 3HG2 THR 32 2.940 -16.271 -6.590 243 H ARG 33 H ARG 33 1.200 -19.217 -6.475 244 HA ARG 33 HA ARG 33 -0.811 -21.100 -6.279 245 HB2 ARG 33 2HB ARG 33 1.850 -20.968 -7.288 246 HB3 ARG 33 3HB ARG 33 1.879 -22.334 -6.201 247 HG2 ARG 33 2HG ARG 33 -0.526 -22.338 -7.943 248 HG3 ARG 33 3HG ARG 33 0.957 -22.221 -8.861 249 HD2 ARG 33 2HD ARG 33 1.063 -24.459 -8.740 250 HD3 ARG 33 3HD ARG 33 1.626 -24.248 -7.094 251 HE ARG 33 HE ARG 33 -0.327 -25.173 -6.344 252 HH11 ARG 33 2HH2 ARG 33 -0.951 -23.972 -9.543 253 HH12 ARG 33 1HH2 ARG 33 -2.520 -24.741 -9.697 254 HH21 ARG 33 2HH1 ARG 33 -2.459 -25.949 -6.469 255 HH22 ARG 33 1HH1 ARG 33 -3.329 -25.875 -7.987 256 H GLN 34 H GLN 34 1.725 -20.606 -3.936 257 HA GLN 34 HA GLN 34 1.297 -22.808 -2.198 258 HB2 GLN 34 2HB GLN 34 2.363 -21.407 -0.488 259 HB3 GLN 34 3HB GLN 34 3.226 -21.354 -2.023 260 HG2 GLN 34 2HG GLN 34 2.008 -19.115 -2.474 261 HG3 GLN 34 3HG GLN 34 1.468 -19.182 -0.797 262 HE21 GLN 34 1HE2 GLN 34 4.586 -19.411 -2.740 263 HE22 GLN 34 2HE2 GLN 34 5.422 -18.502 -1.470 264 H ARG 35 H ARG 35 -0.423 -19.720 -2.461 265 HA ARG 35 HA ARG 35 -2.054 -18.707 -1.300 266 HB2 ARG 35 2HB ARG 35 -3.024 -21.575 -1.550 267 HB3 ARG 35 3HB ARG 35 -4.016 -20.381 -0.745 268 HG2 ARG 35 2HG ARG 35 -3.283 -19.037 -3.093 269 HG3 ARG 35 3HG ARG 35 -3.440 -20.722 -3.623 270 HD2 ARG 35 2HD ARG 35 -5.688 -20.779 -2.467 271 HD3 ARG 35 3HD ARG 35 -5.481 -19.052 -2.087 272 HE ARG 35 HE ARG 35 -5.128 -19.316 -4.854 273 HH11 ARG 35 2HH2 ARG 35 -7.748 -19.705 -2.560 274 HH12 ARG 35 1HH2 ARG 35 -8.992 -19.570 -3.771 275 HH21 ARG 35 2HH1 ARG 35 -6.781 -18.963 -6.367 276 HH22 ARG 35 1HH1 ARG 35 -8.431 -18.918 -5.815 277 H TYR 36 H TYR 36 -3.569 -18.868 0.697 278 HA TYR 36 HA TYR 36 -2.094 -18.831 3.125 279 HB2 TYR 36 2HB TYR 36 -4.240 -17.680 2.740 280 HB3 TYR 36 3HB TYR 36 -5.067 -19.222 2.567 281 HD1 TYR 36 1HD TYR 36 -3.458 -16.895 4.943 282 HD2 TYR 36 2HD TYR 36 -5.551 -20.639 4.512 283 HE1 TYR 36 1HE TYR 36 -3.854 -16.959 7.402 284 HE2 TYR 36 2HE TYR 36 -5.934 -20.706 6.983 285 HH TYR 36 HH TYR 36 -4.319 -18.971 9.165 286 HN1 NH2 37 2HN NH2 37 -3.548 -22.659 2.980 287 HN2 NH2 37 1HN NH2 37 -4.306 -21.492 1.880 Start of MODEL 18 1 H1 TYR 1 1H TYR 1 -9.219 -3.054 -9.043 2 H2 TYR 1 2H TYR 1 -7.712 -3.139 -9.681 3 H3 TYR 1 3H TYR 1 -8.818 -4.324 -10.037 4 HA TYR 1 HA TYR 1 -8.493 -5.426 -8.155 5 HB2 TYR 1 2HB TYR 1 -6.043 -3.715 -8.587 6 HB3 TYR 1 3HB TYR 1 -6.124 -4.657 -7.124 7 HD1 TYR 1 1HD TYR 1 -7.166 -7.241 -7.642 8 HD2 TYR 1 2HD TYR 1 -4.741 -4.771 -10.246 9 HE1 TYR 1 1HE TYR 1 -6.384 -9.254 -8.819 10 HE2 TYR 1 2HE TYR 1 -3.956 -6.820 -11.410 11 HH TYR 1 HH TYR 1 -5.329 -9.615 -11.483 12 HA PRO 2 HA PRO 2 -9.867 -3.291 -4.562 13 HB2 PRO 2 2HB PRO 2 -8.721 -4.773 -2.492 14 HB3 PRO 2 3HB PRO 2 -10.198 -5.210 -3.393 15 HG2 PRO 2 2HG PRO 2 -7.480 -6.392 -3.604 16 HG3 PRO 2 3HG PRO 2 -9.066 -7.099 -4.029 17 HD2 PRO 2 2HD PRO 2 -7.138 -5.966 -5.767 18 HD3 PRO 2 3HD PRO 2 -8.787 -6.492 -6.210 19 H ALA 3 H ALA 3 -9.214 -1.646 -3.218 20 HA ALA 3 HA ALA 3 -6.631 -0.459 -3.540 21 HB1 ALA 3 2HB ALA 3 -9.036 0.005 -1.768 22 HB2 ALA 3 3HB ALA 3 -7.512 0.817 -1.376 23 HB3 ALA 3 1HB ALA 3 -8.272 1.082 -2.956 24 H LYS 4 H LYS 4 -5.122 -0.026 -1.796 25 HA LYS 4 HA LYS 4 -4.078 -2.459 -0.693 26 HB2 LYS 4 2HB LYS 4 -3.306 0.386 -0.979 27 HB3 LYS 4 3HB LYS 4 -2.813 -0.274 0.551 28 HG2 LYS 4 2HG LYS 4 -1.307 -1.703 -0.223 29 HG3 LYS 4 3HG LYS 4 -2.178 -2.034 -1.719 30 HD2 LYS 4 2HD LYS 4 -0.872 0.678 -1.200 31 HD3 LYS 4 3HD LYS 4 0.042 -0.676 -1.820 32 HE2 LYS 4 2HE LYS 4 -0.643 -0.076 -3.879 33 HE3 LYS 4 3HE LYS 4 -2.187 -0.803 -3.451 34 HZ1 LYS 4 2HZ LYS 4 -3.122 1.248 -3.210 35 HZ2 LYS 4 3HZ LYS 4 -1.772 1.973 -2.615 36 HZ3 LYS 4 1HZ LYS 4 -1.913 1.719 -4.224 37 HA PRO 5 HA PRO 5 -5.953 -2.839 3.173 38 HB2 PRO 5 2HB PRO 5 -3.901 -3.414 4.954 39 HB3 PRO 5 3HB PRO 5 -4.551 -4.564 3.748 40 HG2 PRO 5 2HG PRO 5 -2.010 -3.012 3.708 41 HG3 PRO 5 3HG PRO 5 -2.402 -4.577 2.920 42 HD2 PRO 5 2HD PRO 5 -2.293 -2.009 1.751 43 HD3 PRO 5 3HD PRO 5 -2.934 -3.489 0.974 44 H GLU 6 H GLU 6 -6.860 -1.258 4.306 45 HA GLU 6 HA GLU 6 -7.271 0.448 5.698 46 HB2 GLU 6 2HB GLU 6 -5.571 -0.344 7.190 47 HB3 GLU 6 3HB GLU 6 -4.291 0.492 6.309 48 HG2 GLU 6 2HG GLU 6 -4.972 2.607 6.986 49 HG3 GLU 6 3HG GLU 6 -6.604 2.063 7.402 50 H ALA 7 H ALA 7 -7.634 2.652 5.356 51 HA ALA 7 HA ALA 7 -6.437 3.717 2.840 52 HB1 ALA 7 2HB ALA 7 -8.830 4.628 4.474 53 HB2 ALA 7 3HB ALA 7 -8.248 5.416 2.995 54 HB3 ALA 7 1HB ALA 7 -8.843 3.750 2.920 55 HA PRO 8 HA PRO 8 -3.873 6.528 5.119 56 HB2 PRO 8 2HB PRO 8 -3.710 8.699 3.392 57 HB3 PRO 8 3HB PRO 8 -2.780 7.182 3.240 58 HG2 PRO 8 2HG PRO 8 -5.118 8.102 1.641 59 HG3 PRO 8 3HG PRO 8 -3.827 6.945 1.207 60 HD2 PRO 8 2HD PRO 8 -6.477 6.363 2.076 61 HD3 PRO 8 3HD PRO 8 -5.151 5.193 1.824 62 H GLY 9 H GLY 9 -4.099 8.093 6.582 63 HA2 GLY 9 2HA GLY 9 -6.504 9.862 6.625 64 HA3 GLY 9 3HA GLY 9 -6.013 8.934 8.052 65 H GLU 10 H GLU 10 -5.462 10.664 9.357 66 HA GLU 10 HA GLU 10 -3.497 12.646 8.361 67 HB2 GLU 10 2HB GLU 10 -5.890 12.776 10.049 68 HB3 GLU 10 3HB GLU 10 -4.519 13.465 10.886 69 HG2 GLU 10 2HG GLU 10 -5.335 15.289 9.742 70 HG3 GLU 10 3HG GLU 10 -4.024 14.770 8.693 71 H ASP 11 H ASP 11 -2.627 10.012 9.029 72 HA ASP 11 HA ASP 11 -0.485 10.649 10.909 73 HB2 ASP 11 2HB ASP 11 -2.649 9.815 12.208 74 HB3 ASP 11 3HB ASP 11 -2.135 8.225 11.697 75 H ALA 12 H ALA 12 0.498 10.345 8.711 76 HA ALA 12 HA ALA 12 1.451 7.585 8.465 77 HB1 ALA 12 2HB ALA 12 -0.584 7.635 7.035 78 HB2 ALA 12 3HB ALA 12 0.141 8.950 6.077 79 HB3 ALA 12 1HB ALA 12 0.902 7.340 6.121 80 H SER 13 H SER 13 3.545 7.774 8.415 81 HA SER 13 HA SER 13 4.884 10.180 7.250 82 HB2 SER 13 2HB SER 13 5.361 8.561 9.648 83 HB3 SER 13 3HB SER 13 6.793 8.589 8.619 84 HG SER 13 HG SER 13 5.446 10.733 9.821 85 H ALA 14 H ALA 14 7.277 9.381 6.553 86 HA ALA 14 HA ALA 14 7.060 7.922 4.135 87 HB1 ALA 14 2HB ALA 14 9.485 8.057 4.110 88 HB2 ALA 14 3HB ALA 14 8.842 9.576 4.758 89 HB3 ALA 14 1HB ALA 14 9.536 8.365 5.860 90 H GLU 15 H GLU 15 7.216 6.715 7.367 91 HA GLU 15 HA GLU 15 8.223 4.033 6.691 92 HB2 GLU 15 2HB GLU 15 8.670 5.152 8.930 93 HB3 GLU 15 3HB GLU 15 6.950 4.999 9.290 94 HG2 GLU 15 2HG GLU 15 7.504 2.408 8.532 95 HG3 GLU 15 3HG GLU 15 9.085 2.888 9.093 96 H GLU 16 H GLU 16 5.145 5.256 8.147 97 HA GLU 16 HA GLU 16 3.587 2.954 7.843 98 HB2 GLU 16 2HB GLU 16 3.046 5.878 8.084 99 HB3 GLU 16 3HB GLU 16 1.775 4.967 7.310 100 HG2 GLU 16 2HG GLU 16 2.746 3.611 9.745 101 HG3 GLU 16 3HG GLU 16 2.243 5.254 10.088 102 H LEU 17 H LEU 17 4.407 5.382 5.393 103 HA LEU 17 HA LEU 17 2.789 4.349 3.302 104 HB2 LEU 17 2HB LEU 17 4.752 6.378 3.553 105 HB3 LEU 17 3HB LEU 17 5.435 5.256 2.394 106 HG LEU 17 HG LEU 17 3.141 5.321 1.194 107 HD11 LEU 17 2HD1 LEU 17 1.512 6.349 2.355 108 HD12 LEU 17 3HD1 LEU 17 2.632 7.212 3.416 109 HD13 LEU 17 1HD1 LEU 17 2.242 7.866 1.812 110 HD21 LEU 17 1HD2 LEU 17 5.012 7.700 1.352 111 HD22 LEU 17 2HD2 LEU 17 5.074 6.318 0.239 112 HD23 LEU 17 3HD2 LEU 17 3.766 7.502 0.094 113 H SER 18 H SER 18 6.187 3.465 4.150 114 HA SER 18 HA SER 18 6.533 1.476 2.125 115 HB2 SER 18 2HB SER 18 8.156 2.542 4.077 116 HB3 SER 18 3HB SER 18 7.803 0.950 4.769 117 HG SER 18 HG SER 18 9.038 1.593 2.316 118 H ARG 19 H ARG 19 5.293 1.229 5.486 119 HA ARG 19 HA ARG 19 4.661 -1.611 5.297 120 HB2 ARG 19 2HB ARG 19 4.908 -0.685 7.454 121 HB3 ARG 19 3HB ARG 19 3.729 0.602 7.155 122 HG2 ARG 19 2HG ARG 19 1.890 -0.834 7.301 123 HG3 ARG 19 3HG ARG 19 2.834 -2.292 6.986 124 HD2 ARG 19 2HD ARG 19 3.268 -2.673 9.128 125 HD3 ARG 19 3HD ARG 19 3.770 -1.014 9.436 126 HE ARG 19 HE ARG 19 1.082 -2.156 9.839 127 HH11 ARG 19 2HH2 ARG 19 2.880 0.859 9.451 128 HH12 ARG 19 1HH2 ARG 19 1.490 1.778 10.062 129 HH21 ARG 19 2HH1 ARG 19 -0.565 -0.759 10.749 130 HH22 ARG 19 1HH1 ARG 19 -0.200 0.963 10.760 131 H TYR 20 H TYR 20 2.877 1.271 4.306 132 HA TYR 20 HA TYR 20 0.459 -0.222 3.713 133 HB2 TYR 20 2HB TYR 20 0.507 2.085 4.590 134 HB3 TYR 20 3HB TYR 20 1.352 2.630 3.141 135 HD1 TYR 20 2HD TYR 20 -1.559 0.267 3.307 136 HD2 TYR 20 1HD TYR 20 -0.225 4.286 2.440 137 HE1 TYR 20 2HE TYR 20 -3.658 0.728 2.196 138 HE2 TYR 20 1HE TYR 20 -2.419 4.743 1.309 139 HH TYR 20 HH TYR 20 -4.919 2.207 1.182 140 H TYR 21 H TYR 21 3.334 0.479 2.001 141 HA TYR 21 HA TYR 21 2.184 -0.119 -0.668 142 HB2 TYR 21 2HB TYR 21 4.577 1.333 0.387 143 HB3 TYR 21 3HB TYR 21 4.860 0.418 -1.054 144 HD1 TYR 21 1HD TYR 21 2.861 0.594 -2.864 145 HD2 TYR 21 2HD TYR 21 3.995 3.607 -0.008 146 HE1 TYR 21 1HE TYR 21 1.933 2.362 -4.364 147 HE2 TYR 21 2HE TYR 21 3.084 5.384 -1.517 148 HH TYR 21 HH TYR 21 2.599 5.678 -3.957 149 H ALA 22 H ALA 22 4.404 -1.504 1.714 150 HA ALA 22 HA ALA 22 5.122 -3.738 -0.044 151 HB1 ALA 22 2HB ALA 22 5.865 -3.180 2.852 152 HB2 ALA 22 3HB ALA 22 6.660 -4.305 1.732 153 HB3 ALA 22 1HB ALA 22 6.753 -2.553 1.444 154 H SER 23 H SER 23 2.416 -3.092 1.679 155 HA SER 23 HA SER 23 1.915 -5.865 2.635 156 HB2 SER 23 2HB SER 23 1.111 -3.454 3.618 157 HB3 SER 23 3HB SER 23 -0.259 -3.853 2.611 158 HG SER 23 HG SER 23 -0.346 -4.654 4.797 159 H LEU 24 H LEU 24 1.246 -3.790 -0.130 160 HA LEU 24 HA LEU 24 -1.087 -5.132 -1.056 161 HB2 LEU 24 2HB LEU 24 -1.039 -3.722 -2.782 162 HB3 LEU 24 3HB LEU 24 0.142 -2.900 -1.780 163 HG LEU 24 HG LEU 24 1.929 -4.193 -3.199 164 HD11 LEU 24 2HD1 LEU 24 -0.539 -4.370 -5.001 165 HD12 LEU 24 3HD1 LEU 24 1.133 -4.631 -5.539 166 HD13 LEU 24 1HD1 LEU 24 0.394 -5.737 -4.392 167 HD21 LEU 24 1HD2 LEU 24 2.228 -2.089 -3.710 168 HD22 LEU 24 2HD2 LEU 24 1.239 -2.385 -5.155 169 HD23 LEU 24 3HD2 LEU 24 0.501 -1.718 -3.710 170 H ARG 25 H ARG 25 2.316 -5.527 -1.822 171 HA ARG 25 HA ARG 25 2.159 -7.773 -3.549 172 HB2 ARG 25 2HB ARG 25 4.553 -8.099 -2.983 173 HB3 ARG 25 3HB ARG 25 4.183 -6.445 -3.455 174 HG2 ARG 25 2HG ARG 25 4.756 -5.585 -1.447 175 HG3 ARG 25 3HG ARG 25 3.895 -6.797 -0.540 176 HD2 ARG 25 2HD ARG 25 5.689 -7.977 -0.049 177 HD3 ARG 25 3HD ARG 25 6.278 -8.013 -1.708 178 HE ARG 25 HE ARG 25 7.250 -6.362 0.401 179 HH11 ARG 25 2HH2 ARG 25 6.464 -6.015 -2.980 180 HH12 ARG 25 1HH2 ARG 25 7.593 -4.716 -3.248 181 HH21 ARG 25 2HH1 ARG 25 8.828 -4.798 -0.003 182 HH22 ARG 25 1HH1 ARG 25 8.890 -4.034 -1.557 183 H HIS 26 H HIS 26 1.605 -7.633 -0.177 184 HA HIS 26 HA HIS 26 2.305 -10.403 0.382 185 HB2 HIS 26 2HB HIS 26 2.211 -8.290 1.981 186 HB3 HIS 26 3HB HIS 26 0.491 -8.652 2.069 187 HD1 HIS 26 1HD HIS 26 0.270 -9.684 4.416 188 HD2 HIS 26 2HD HIS 26 3.510 -11.169 2.171 189 HE1 HIS 26 1HE HIS 26 1.327 -11.565 5.798 190 H TYR 27 H TYR 27 -0.749 -8.501 0.072 191 HA TYR 27 HA TYR 27 -2.456 -10.810 0.011 192 HB2 TYR 27 2HB TYR 27 -4.127 -9.352 0.045 193 HB3 TYR 27 3HB TYR 27 -2.907 -8.119 0.275 194 HD1 TYR 27 2HD TYR 27 -4.824 -9.941 -2.427 195 HD2 TYR 27 1HD TYR 27 -2.749 -6.357 -1.280 196 HE1 TYR 27 2HE TYR 27 -5.338 -8.939 -4.646 197 HE2 TYR 27 1HE TYR 27 -3.300 -5.322 -3.478 198 HH TYR 27 HH TYR 27 -4.312 -5.629 -5.490 199 H LEU 28 H LEU 28 -0.953 -8.850 -2.591 200 HA LEU 28 HA LEU 28 -2.239 -10.137 -4.751 201 HB2 LEU 28 2HB LEU 28 -1.145 -8.533 -5.842 202 HB3 LEU 28 3HB LEU 28 -0.247 -8.158 -4.402 203 HG LEU 28 HG LEU 28 1.447 -9.908 -5.074 204 HD11 LEU 28 2HD1 LEU 28 0.674 -9.728 -7.947 205 HD12 LEU 28 3HD1 LEU 28 1.284 -11.101 -6.992 206 HD13 LEU 28 1HD1 LEU 28 -0.431 -10.669 -6.982 207 HD21 LEU 28 1HD2 LEU 28 2.648 -8.178 -5.679 208 HD22 LEU 28 2HD2 LEU 28 1.886 -8.111 -7.263 209 HD23 LEU 28 3HD2 LEU 28 1.180 -7.211 -5.928 210 H ASN 29 H ASN 29 0.767 -11.070 -3.038 211 HA ASN 29 HA ASN 29 1.270 -13.367 -4.656 212 HB2 ASN 29 2HB ASN 29 2.601 -12.059 -2.592 213 HB3 ASN 29 3HB ASN 29 2.158 -13.567 -1.841 214 HD21 ASN 29 1HD2 ASN 29 4.368 -14.190 -1.752 215 HD22 ASN 29 2HD2 ASN 29 5.221 -14.591 -3.269 216 H LEU 30 H LEU 30 -0.958 -12.802 -2.042 217 HA LEU 30 HA LEU 30 -1.506 -15.556 -1.381 218 HB2 LEU 30 2HB LEU 30 -2.384 -12.896 -0.553 219 HB3 LEU 30 3HB LEU 30 -3.779 -13.935 -0.774 220 HG LEU 30 HG LEU 30 -1.349 -14.392 0.993 221 HD11 LEU 30 2HD1 LEU 30 -3.082 -12.646 1.661 222 HD12 LEU 30 3HD1 LEU 30 -4.250 -13.973 1.802 223 HD13 LEU 30 1HD1 LEU 30 -2.796 -13.942 2.834 224 HD21 LEU 30 1HD2 LEU 30 -3.470 -16.197 1.690 225 HD22 LEU 30 2HD2 LEU 30 -3.222 -16.358 -0.045 226 HD23 LEU 30 3HD2 LEU 30 -1.854 -16.578 1.062 227 H VAL 31 H VAL 31 -2.200 -13.727 -4.153 228 HA VAL 31 HA VAL 31 -4.317 -15.661 -5.008 229 HB VAL 31 HB VAL 31 -3.632 -12.860 -5.994 230 HG11 VAL 31 2HG1 VAL 31 -5.831 -13.193 -7.344 231 HG12 VAL 31 3HG1 VAL 31 -4.326 -13.863 -7.963 232 HG13 VAL 31 1HG1 VAL 31 -5.497 -14.931 -7.156 233 HG21 VAL 31 1HG2 VAL 31 -6.142 -12.587 -5.233 234 HG22 VAL 31 2HG2 VAL 31 -5.808 -14.029 -4.254 235 HG23 VAL 31 3HG2 VAL 31 -4.842 -12.555 -4.039 236 H THR 32 H THR 32 -1.032 -15.266 -5.161 237 HA THR 32 HA THR 32 -0.713 -15.922 -8.038 238 HB THR 32 HB THR 32 1.377 -15.527 -5.872 239 HG1 THR 32 1HG THR 32 -0.079 -13.712 -6.495 240 HG21 THR 32 1HG2 THR 32 2.989 -15.834 -7.438 241 HG22 THR 32 2HG2 THR 32 1.754 -16.633 -8.437 242 HG23 THR 32 3HG2 THR 32 2.102 -14.922 -8.671 243 H ARG 33 H ARG 33 1.660 -17.494 -6.172 244 HA ARG 33 HA ARG 33 1.109 -20.027 -7.150 245 HB2 ARG 33 2HB ARG 33 3.146 -18.885 -5.691 246 HB3 ARG 33 3HB ARG 33 2.427 -19.879 -4.434 247 HG2 ARG 33 2HG ARG 33 2.827 -21.246 -7.073 248 HG3 ARG 33 3HG ARG 33 4.294 -20.696 -6.278 249 HD2 ARG 33 2HD ARG 33 3.912 -22.057 -4.355 250 HD3 ARG 33 3HD ARG 33 2.216 -22.323 -4.777 251 HE ARG 33 HE ARG 33 2.839 -24.122 -6.025 252 HH11 ARG 33 2HH2 ARG 33 5.678 -22.099 -5.853 253 HH12 ARG 33 1HH2 ARG 33 6.656 -23.192 -6.800 254 HH21 ARG 33 2HH1 ARG 33 4.091 -25.453 -7.364 255 HH22 ARG 33 1HH1 ARG 33 5.760 -25.059 -7.611 256 H GLN 34 H GLN 34 0.029 -18.643 -4.136 257 HA GLN 34 HA GLN 34 -1.275 -20.927 -3.002 258 HB2 GLN 34 2HB GLN 34 -1.598 -17.917 -2.697 259 HB3 GLN 34 3HB GLN 34 -2.662 -19.045 -1.854 260 HG2 GLN 34 2HG GLN 34 0.379 -19.112 -1.604 261 HG3 GLN 34 3HG GLN 34 -0.687 -18.241 -0.501 262 HE21 GLN 34 1HE2 GLN 34 -1.667 -19.424 1.227 263 HE22 GLN 34 2HE2 GLN 34 -1.585 -21.196 1.234 264 H ARG 35 H ARG 35 -2.417 -22.068 -4.361 265 HA ARG 35 HA ARG 35 -4.233 -21.225 -6.346 266 HB2 ARG 35 2HB ARG 35 -4.016 -23.766 -4.694 267 HB3 ARG 35 3HB ARG 35 -5.377 -23.494 -5.775 268 HG2 ARG 35 2HG ARG 35 -3.205 -22.860 -7.421 269 HG3 ARG 35 3HG ARG 35 -2.559 -24.152 -6.410 270 HD2 ARG 35 2HD ARG 35 -5.129 -25.085 -7.108 271 HD3 ARG 35 3HD ARG 35 -4.627 -24.213 -8.547 272 HE ARG 35 HE ARG 35 -3.528 -26.688 -7.412 273 HH11 ARG 35 2HH2 ARG 35 -2.865 -24.162 -9.718 274 HH12 ARG 35 1HH2 ARG 35 -1.769 -25.149 -10.662 275 HH21 ARG 35 2HH1 ARG 35 -2.057 -27.894 -8.559 276 HH22 ARG 35 1HH1 ARG 35 -1.249 -27.203 -9.934 277 H TYR 36 H TYR 36 -5.406 -19.595 -5.764 278 HA TYR 36 HA TYR 36 -7.796 -20.051 -4.044 279 HB2 TYR 36 2HB TYR 36 -5.514 -18.451 -3.371 280 HB3 TYR 36 3HB TYR 36 -6.763 -17.321 -3.818 281 HD1 TYR 36 2HD TYR 36 -9.036 -17.470 -2.658 282 HD2 TYR 36 1HD TYR 36 -5.546 -19.607 -1.302 283 HE1 TYR 36 2HE TYR 36 -10.047 -17.673 -0.390 284 HE2 TYR 36 1HE TYR 36 -6.565 -19.822 0.971 285 HH TYR 36 HH TYR 36 -9.264 -18.009 1.969 286 HN1 NH2 37 2HN NH2 37 -7.843 -17.320 -7.104 287 HN2 NH2 37 1HN NH2 37 -6.284 -17.574 -6.308 Start of MODEL 19 1 H1 TYR 1 1H TYR 1 -2.223 -3.270 -12.991 2 H2 TYR 1 2H TYR 1 -1.015 -4.150 -12.314 3 H3 TYR 1 3H TYR 1 -1.772 -4.704 -13.674 4 HA TYR 1 HA TYR 1 -3.823 -4.968 -12.469 5 HB2 TYR 1 2HB TYR 1 -1.314 -6.387 -11.604 6 HB3 TYR 1 3HB TYR 1 -2.779 -6.664 -10.682 7 HD1 TYR 1 1HD TYR 1 -1.203 -7.139 -14.031 8 HD2 TYR 1 2HD TYR 1 -4.698 -7.831 -11.573 9 HE1 TYR 1 1HE TYR 1 -2.117 -8.685 -15.741 10 HE2 TYR 1 2HE TYR 1 -5.585 -9.385 -13.283 11 HH TYR 1 HH TYR 1 -4.092 -9.789 -16.449 12 HA PRO 2 HA PRO 2 -4.224 -2.570 -8.727 13 HB2 PRO 2 2HB PRO 2 -6.461 -3.758 -7.626 14 HB3 PRO 2 3HB PRO 2 -6.500 -2.593 -8.977 15 HG2 PRO 2 2HG PRO 2 -6.859 -5.560 -9.041 16 HG3 PRO 2 3HG PRO 2 -7.498 -4.314 -10.153 17 HD2 PRO 2 2HD PRO 2 -5.234 -5.998 -10.532 18 HD3 PRO 2 3HD PRO 2 -5.718 -4.621 -11.566 19 H ALA 3 H ALA 3 -3.185 -2.737 -6.913 20 HA ALA 3 HA ALA 3 -3.336 -4.848 -4.998 21 HB1 ALA 3 2HB ALA 3 -0.959 -5.597 -5.104 22 HB2 ALA 3 3HB ALA 3 -1.877 -6.097 -6.525 23 HB3 ALA 3 1HB ALA 3 -0.767 -4.712 -6.639 24 H LYS 4 H LYS 4 -3.992 -2.599 -4.202 25 HA LYS 4 HA LYS 4 -1.867 -1.720 -2.482 26 HB2 LYS 4 2HB LYS 4 -1.485 -0.453 -4.689 27 HB3 LYS 4 3HB LYS 4 -2.897 0.487 -4.304 28 HG2 LYS 4 2HG LYS 4 -0.849 0.140 -2.100 29 HG3 LYS 4 3HG LYS 4 -0.303 1.028 -3.503 30 HD2 LYS 4 2HD LYS 4 -2.986 1.894 -2.554 31 HD3 LYS 4 3HD LYS 4 -1.729 2.069 -1.332 32 HE2 LYS 4 2HE LYS 4 -0.616 3.693 -2.444 33 HE3 LYS 4 3HE LYS 4 -0.879 2.969 -4.026 34 HZ1 LYS 4 2HZ LYS 4 -2.643 4.276 -4.365 35 HZ2 LYS 4 3HZ LYS 4 -3.337 3.965 -2.915 36 HZ3 LYS 4 1HZ LYS 4 -2.215 5.140 -3.040 37 HA PRO 5 HA PRO 5 -6.047 -1.367 -0.630 38 HB2 PRO 5 2HB PRO 5 -5.259 -1.832 1.999 39 HB3 PRO 5 3HB PRO 5 -5.662 -3.100 0.813 40 HG2 PRO 5 2HG PRO 5 -2.977 -2.251 1.806 41 HG3 PRO 5 3HG PRO 5 -3.507 -3.833 1.160 42 HD2 PRO 5 2HD PRO 5 -2.065 -1.801 -0.211 43 HD3 PRO 5 3HD PRO 5 -2.796 -3.263 -0.939 44 H GLU 6 H GLU 6 -6.985 0.184 0.950 45 HA GLU 6 HA GLU 6 -5.283 2.435 1.800 46 HB2 GLU 6 2HB GLU 6 -7.713 3.176 0.242 47 HB3 GLU 6 3HB GLU 6 -6.254 4.093 0.583 48 HG2 GLU 6 2HG GLU 6 -4.990 2.698 -1.043 49 HG3 GLU 6 3HG GLU 6 -6.462 1.777 -1.397 50 H ALA 7 H ALA 7 -5.753 2.376 3.883 51 HA ALA 7 HA ALA 7 -8.501 2.967 4.798 52 HB1 ALA 7 2HB ALA 7 -8.642 1.138 6.287 53 HB2 ALA 7 3HB ALA 7 -8.032 0.418 4.787 54 HB3 ALA 7 1HB ALA 7 -6.919 0.734 6.128 55 HA PRO 8 HA PRO 8 -5.035 5.202 7.064 56 HB2 PRO 8 2HB PRO 8 -5.630 7.807 6.341 57 HB3 PRO 8 3HB PRO 8 -4.449 6.748 5.524 58 HG2 PRO 8 2HG PRO 8 -7.190 7.536 4.632 59 HG3 PRO 8 3HG PRO 8 -5.774 7.043 3.657 60 HD2 PRO 8 2HD PRO 8 -8.014 5.435 4.387 61 HD3 PRO 8 3HD PRO 8 -6.500 4.896 3.607 62 H GLY 9 H GLY 9 -5.369 5.837 9.036 63 HA2 GLY 9 2HA GLY 9 -8.120 6.500 10.024 64 HA3 GLY 9 3HA GLY 9 -6.873 5.666 10.962 65 H GLU 10 H GLU 10 -6.501 7.073 12.615 66 HA GLU 10 HA GLU 10 -5.835 9.910 11.985 67 HB2 GLU 10 2HB GLU 10 -6.587 10.491 14.157 68 HB3 GLU 10 3HB GLU 10 -7.852 9.647 13.302 69 HG2 GLU 10 2HG GLU 10 -8.027 8.015 14.807 70 HG3 GLU 10 3HG GLU 10 -6.308 7.690 14.827 71 H ASP 11 H ASP 11 -4.068 7.416 12.041 72 HA ASP 11 HA ASP 11 -1.834 8.564 13.581 73 HB2 ASP 11 2HB ASP 11 -3.324 6.874 14.977 74 HB3 ASP 11 3HB ASP 11 -2.464 5.643 14.074 75 H ALA 12 H ALA 12 -1.212 8.985 11.333 76 HA ALA 12 HA ALA 12 0.424 6.828 10.304 77 HB1 ALA 12 2HB ALA 12 -1.000 7.786 7.980 78 HB2 ALA 12 3HB ALA 12 -0.819 6.134 8.602 79 HB3 ALA 12 1HB ALA 12 -2.160 7.138 9.159 80 H SER 13 H SER 13 2.291 7.692 9.913 81 HA SER 13 HA SER 13 2.547 10.553 9.083 82 HB2 SER 13 2HB SER 13 3.922 8.973 11.098 83 HB3 SER 13 3HB SER 13 5.091 9.484 9.877 84 HG SER 13 HG SER 13 3.203 11.167 11.142 85 H ALA 14 H ALA 14 4.874 10.752 7.925 86 HA ALA 14 HA ALA 14 4.646 9.645 5.335 87 HB1 ALA 14 2HB ALA 14 7.317 10.501 6.454 88 HB2 ALA 14 3HB ALA 14 6.581 10.838 4.873 89 HB3 ALA 14 1HB ALA 14 6.012 11.700 6.308 90 H GLU 15 H GLU 15 5.970 8.232 8.218 91 HA GLU 15 HA GLU 15 7.545 6.163 6.914 92 HB2 GLU 15 2HB GLU 15 7.607 7.276 9.435 93 HB3 GLU 15 3HB GLU 15 6.650 5.848 9.762 94 HG2 GLU 15 2HG GLU 15 8.875 5.136 10.101 95 HG3 GLU 15 3HG GLU 15 8.421 4.475 8.530 96 H GLU 16 H GLU 16 4.358 6.292 8.555 97 HA GLU 16 HA GLU 16 3.688 3.529 8.482 98 HB2 GLU 16 2HB GLU 16 2.230 6.106 8.727 99 HB3 GLU 16 3HB GLU 16 1.273 4.824 8.046 100 HG2 GLU 16 2HG GLU 16 2.884 4.009 10.428 101 HG3 GLU 16 3HG GLU 16 1.779 5.304 10.779 102 H LEU 17 H LEU 17 3.603 5.977 5.959 103 HA LEU 17 HA LEU 17 2.304 4.524 3.926 104 HB2 LEU 17 2HB LEU 17 3.627 6.970 4.167 105 HB3 LEU 17 3HB LEU 17 4.674 6.098 3.056 106 HG LEU 17 HG LEU 17 1.665 6.508 2.738 107 HD11 LEU 17 2HD1 LEU 17 2.962 8.580 2.480 108 HD12 LEU 17 3HD1 LEU 17 4.007 7.786 1.277 109 HD13 LEU 17 1HD1 LEU 17 2.279 8.049 0.935 110 HD21 LEU 17 1HD2 LEU 17 2.622 5.834 0.248 111 HD22 LEU 17 2HD2 LEU 17 3.613 4.799 1.274 112 HD23 LEU 17 3HD2 LEU 17 1.837 4.718 1.382 113 H SER 18 H SER 18 5.778 4.378 4.851 114 HA SER 18 HA SER 18 6.522 2.436 2.800 115 HB2 SER 18 2HB SER 18 7.867 3.153 5.442 116 HB3 SER 18 3HB SER 18 8.538 2.080 4.203 117 HG SER 18 HG SER 18 7.871 4.817 3.855 118 H ARG 19 H ARG 19 5.427 2.235 6.187 119 HA ARG 19 HA ARG 19 5.630 -0.647 6.401 120 HB2 ARG 19 2HB ARG 19 5.453 0.915 8.335 121 HB3 ARG 19 3HB ARG 19 3.805 1.308 7.876 122 HG2 ARG 19 2HG ARG 19 3.004 -0.431 9.033 123 HG3 ARG 19 3HG ARG 19 3.931 -1.541 8.045 124 HD2 ARG 19 2HD ARG 19 5.949 -0.898 9.630 125 HD3 ARG 19 3HD ARG 19 4.681 -0.289 10.695 126 HE ARG 19 HE ARG 19 4.224 -2.465 11.290 127 HH11 ARG 19 2HH2 ARG 19 5.779 -2.601 8.196 128 HH12 ARG 19 1HH2 ARG 19 5.753 -4.340 8.075 129 HH21 ARG 19 2HH1 ARG 19 4.196 -4.709 11.178 130 HH22 ARG 19 1HH1 ARG 19 4.842 -5.513 9.783 131 H TYR 20 H TYR 20 3.160 1.491 5.128 132 HA TYR 20 HA TYR 20 1.152 -0.522 4.785 133 HB2 TYR 20 2HB TYR 20 0.971 2.048 5.163 134 HB3 TYR 20 3HB TYR 20 1.275 2.209 3.436 135 HD1 TYR 20 1HD TYR 20 -0.740 0.043 5.760 136 HD2 TYR 20 2HD TYR 20 -0.728 2.612 2.281 137 HE1 TYR 20 1HE TYR 20 -3.168 -0.373 5.453 138 HE2 TYR 20 2HE TYR 20 -3.163 2.281 2.045 139 HH TYR 20 HH TYR 20 -4.746 0.030 2.821 140 H TYR 21 H TYR 21 3.274 1.171 2.469 141 HA TYR 21 HA TYR 21 2.461 -0.124 0.069 142 HB2 TYR 21 2HB TYR 21 4.784 1.440 1.054 143 HB3 TYR 21 3HB TYR 21 5.212 0.276 -0.170 144 HD1 TYR 21 1HD TYR 21 2.423 2.724 0.452 145 HD2 TYR 21 2HD TYR 21 5.205 1.039 -2.360 146 HE1 TYR 21 1HE TYR 21 1.649 4.349 -1.282 147 HE2 TYR 21 2HE TYR 21 4.417 2.648 -4.106 148 HH TYR 21 HH TYR 21 2.487 5.383 -3.327 149 H ALA 22 H ALA 22 4.496 -1.280 2.699 150 HA ALA 22 HA ALA 22 5.278 -3.741 1.316 151 HB1 ALA 22 2HB ALA 22 6.063 -4.193 3.811 152 HB2 ALA 22 3HB ALA 22 6.917 -3.047 2.762 153 HB3 ALA 22 1HB ALA 22 5.782 -2.450 3.990 154 H SER 23 H SER 23 2.299 -2.827 2.500 155 HA SER 23 HA SER 23 1.581 -5.542 3.471 156 HB2 SER 23 2HB SER 23 0.823 -3.014 4.322 157 HB3 SER 23 3HB SER 23 -0.539 -3.482 3.290 158 HG SER 23 HG SER 23 0.590 -4.942 5.453 159 H LEU 24 H LEU 24 1.318 -3.507 0.622 160 HA LEU 24 HA LEU 24 -0.882 -4.907 -0.581 161 HB2 LEU 24 2HB LEU 24 -0.516 -3.699 -2.462 162 HB3 LEU 24 3HB LEU 24 0.088 -2.649 -1.204 163 HG LEU 24 HG LEU 24 2.444 -3.632 -1.864 164 HD11 LEU 24 2HD1 LEU 24 2.552 -3.985 -4.423 165 HD12 LEU 24 3HD1 LEU 24 2.012 -5.357 -3.484 166 HD13 LEU 24 1HD1 LEU 24 0.836 -4.380 -4.321 167 HD21 LEU 24 1HD2 LEU 24 1.658 -1.879 -4.093 168 HD22 LEU 24 2HD2 LEU 24 1.109 -1.285 -2.530 169 HD23 LEU 24 3HD2 LEU 24 2.822 -1.635 -2.770 170 H ARG 25 H ARG 25 2.638 -5.391 -0.759 171 HA ARG 25 HA ARG 25 2.606 -7.543 -2.627 172 HB2 ARG 25 2HB ARG 25 4.589 -6.490 -0.616 173 HB3 ARG 25 3HB ARG 25 4.822 -8.144 -1.180 174 HG2 ARG 25 2HG ARG 25 4.639 -7.228 -3.575 175 HG3 ARG 25 3HG ARG 25 4.794 -5.621 -2.862 176 HD2 ARG 25 2HD ARG 25 7.048 -5.908 -2.946 177 HD3 ARG 25 3HD ARG 25 6.878 -7.087 -1.657 178 HE ARG 25 HE ARG 25 7.233 -8.815 -3.154 179 HH11 ARG 25 2HH2 ARG 25 6.762 -5.895 -5.019 180 HH12 ARG 25 1HH2 ARG 25 7.129 -6.651 -6.541 181 HH21 ARG 25 2HH1 ARG 25 7.791 -9.758 -5.123 182 HH22 ARG 25 1HH1 ARG 25 7.669 -8.839 -6.586 183 H HIS 26 H HIS 26 1.701 -7.492 0.662 184 HA HIS 26 HA HIS 26 1.906 -10.374 1.053 185 HB2 HIS 26 2HB HIS 26 2.152 -8.492 2.833 186 HB3 HIS 26 3HB HIS 26 0.396 -8.383 2.791 187 HD1 HIS 26 1HD HIS 26 -0.105 -9.436 5.131 188 HD2 HIS 26 2HD HIS 26 2.454 -11.718 2.685 189 HE1 HIS 26 1HE HIS 26 0.285 -11.671 6.333 190 H TYR 27 H TYR 27 -0.826 -8.014 0.912 191 HA TYR 27 HA TYR 27 -2.930 -9.874 0.597 192 HB2 TYR 27 2HB TYR 27 -3.772 -7.810 0.981 193 HB3 TYR 27 3HB TYR 27 -2.519 -6.990 0.065 194 HD1 TYR 27 1HD TYR 27 -5.215 -9.512 -0.849 195 HD2 TYR 27 2HD TYR 27 -3.357 -5.704 -1.660 196 HE1 TYR 27 1HE TYR 27 -6.638 -9.244 -2.868 197 HE2 TYR 27 2HE TYR 27 -4.896 -5.384 -3.598 198 HH TYR 27 HH TYR 27 -6.840 -6.189 -4.589 199 H LEU 28 H LEU 28 -0.828 -8.452 -1.953 200 HA LEU 28 HA LEU 28 -2.085 -9.585 -4.188 201 HB2 LEU 28 2HB LEU 28 -0.414 -8.449 -5.121 202 HB3 LEU 28 3HB LEU 28 0.409 -8.313 -3.592 203 HG LEU 28 HG LEU 28 1.455 -10.609 -4.064 204 HD11 LEU 28 2HD1 LEU 28 -0.268 -10.880 -6.111 205 HD12 LEU 28 3HD1 LEU 28 1.006 -10.025 -6.977 206 HD13 LEU 28 1HD1 LEU 28 1.359 -11.561 -6.147 207 HD21 LEU 28 1HD2 LEU 28 3.002 -9.406 -5.876 208 HD22 LEU 28 2HD2 LEU 28 2.128 -7.983 -5.262 209 HD23 LEU 28 3HD2 LEU 28 3.029 -9.047 -4.152 210 H ASN 29 H ASN 29 0.216 -11.182 -1.948 211 HA ASN 29 HA ASN 29 0.288 -13.635 -3.437 212 HB2 ASN 29 2HB ASN 29 1.686 -12.555 -1.274 213 HB3 ASN 29 3HB ASN 29 0.777 -13.869 -0.531 214 HD21 ASN 29 1HD2 ASN 29 3.722 -13.532 -1.113 215 HD22 ASN 29 2HD2 ASN 29 4.081 -14.993 -2.049 216 H LEU 30 H LEU 30 -1.951 -12.323 -1.110 217 HA LEU 30 HA LEU 30 -3.324 -14.772 -0.456 218 HB2 LEU 30 2HB LEU 30 -3.479 -11.936 0.224 219 HB3 LEU 30 3HB LEU 30 -5.083 -12.527 -0.161 220 HG LEU 30 HG LEU 30 -3.147 -13.607 1.910 221 HD11 LEU 30 2HD1 LEU 30 -5.459 -12.758 3.229 222 HD12 LEU 30 3HD1 LEU 30 -3.949 -11.858 3.082 223 HD13 LEU 30 1HD1 LEU 30 -5.274 -11.552 1.950 224 HD21 LEU 30 1HD2 LEU 30 -4.394 -15.427 2.264 225 HD22 LEU 30 2HD2 LEU 30 -5.941 -14.562 2.112 226 HD23 LEU 30 3HD2 LEU 30 -5.115 -15.153 0.679 227 H VAL 31 H VAL 31 -3.197 -13.050 -3.365 228 HA VAL 31 HA VAL 31 -5.789 -14.205 -4.335 229 HB VAL 31 HB VAL 31 -3.986 -11.979 -5.350 230 HG11 VAL 31 2HG1 VAL 31 -6.343 -13.248 -6.775 231 HG12 VAL 31 3HG1 VAL 31 -5.713 -11.624 -7.148 232 HG13 VAL 31 1HG1 VAL 31 -4.681 -13.041 -7.370 233 HG21 VAL 31 1HG2 VAL 31 -6.945 -11.905 -4.669 234 HG22 VAL 31 2HG2 VAL 31 -5.679 -11.536 -3.482 235 HG23 VAL 31 3HG2 VAL 31 -5.833 -10.540 -4.932 236 H THR 32 H THR 32 -2.419 -14.791 -4.256 237 HA THR 32 HA THR 32 -2.238 -16.071 -6.871 238 HB THR 32 HB THR 32 -0.203 -16.228 -4.608 239 HG1 THR 32 1HG THR 32 0.654 -14.352 -5.459 240 HG21 THR 32 1HG2 THR 32 1.227 -15.869 -6.903 241 HG22 THR 32 2HG2 THR 32 0.786 -17.471 -6.306 242 HG23 THR 32 3HG2 THR 32 -0.174 -16.683 -7.589 243 H ARG 33 H ARG 33 -1.110 -18.427 -6.690 244 HA ARG 33 HA ARG 33 -3.118 -20.191 -5.644 245 HB2 ARG 33 2HB ARG 33 -0.568 -20.445 -7.117 246 HB3 ARG 33 3HB ARG 33 -0.801 -21.754 -5.950 247 HG2 ARG 33 2HG ARG 33 -2.990 -22.275 -6.848 248 HG3 ARG 33 3HG ARG 33 -2.929 -20.902 -7.965 249 HD2 ARG 33 2HD ARG 33 -1.571 -21.961 -9.446 250 HD3 ARG 33 3HD ARG 33 -0.609 -22.742 -8.176 251 HE ARG 33 HE ARG 33 -3.165 -23.947 -8.181 252 HH11 ARG 33 2HH2 ARG 33 -0.375 -23.811 -10.274 253 HH12 ARG 33 1HH2 ARG 33 -0.534 -25.461 -10.815 254 HH21 ARG 33 2HH1 ARG 33 -3.424 -26.044 -8.978 255 HH22 ARG 33 1HH1 ARG 33 -2.299 -26.656 -10.160 256 H GLN 34 H GLN 34 -0.280 -18.890 -4.140 257 HA GLN 34 HA GLN 34 0.751 -19.157 -2.134 258 HB2 GLN 34 2HB GLN 34 -2.139 -19.642 -1.314 259 HB3 GLN 34 3HB GLN 34 -0.820 -19.671 -0.154 260 HG2 GLN 34 2HG GLN 34 -0.458 -17.293 -1.681 261 HG3 GLN 34 3HG GLN 34 -2.184 -17.396 -1.304 262 HE21 GLN 34 1HE2 GLN 34 1.097 -17.108 0.066 263 HE22 GLN 34 2HE2 GLN 34 0.495 -16.763 1.697 264 H ARG 35 H ARG 35 -1.529 -21.670 -1.347 265 HA ARG 35 HA ARG 35 0.683 -23.670 -1.173 266 HB2 ARG 35 2HB ARG 35 -0.827 -24.878 0.384 267 HB3 ARG 35 3HB ARG 35 -0.338 -23.303 0.999 268 HG2 ARG 35 2HG ARG 35 -2.474 -22.346 0.700 269 HG3 ARG 35 3HG ARG 35 -2.929 -23.503 -0.550 270 HD2 ARG 35 2HD ARG 35 -2.607 -25.206 1.550 271 HD3 ARG 35 3HD ARG 35 -3.121 -23.745 2.412 272 HE ARG 35 HE ARG 35 -4.937 -23.855 0.402 273 HH11 ARG 35 2HH2 ARG 35 -3.872 -26.464 2.475 274 HH12 ARG 35 1HH2 ARG 35 -5.376 -27.340 2.333 275 HH21 ARG 35 2HH1 ARG 35 -6.803 -25.094 0.142 276 HH22 ARG 35 1HH1 ARG 35 -7.029 -26.526 1.102 277 H TYR 36 H TYR 36 -0.052 -25.926 -1.581 278 HA TYR 36 HA TYR 36 -1.809 -26.030 -4.000 279 HB2 TYR 36 2HB TYR 36 0.540 -26.514 -4.407 280 HB3 TYR 36 3HB TYR 36 0.553 -27.727 -3.131 281 HD1 TYR 36 2HD TYR 36 -0.707 -26.913 -6.536 282 HD2 TYR 36 1HD TYR 36 -0.348 -29.933 -3.481 283 HE1 TYR 36 2HE TYR 36 -1.450 -28.665 -8.166 284 HE2 TYR 36 1HE TYR 36 -1.111 -31.663 -5.086 285 HH TYR 36 HH TYR 36 -1.957 -32.041 -7.182 286 HN1 NH2 37 2HN NH2 37 -3.758 -28.750 -2.798 287 HN2 NH2 37 1HN NH2 37 -3.163 -27.996 -4.273 Start of MODEL 20 1 H1 TYR 1 1H TYR 1 -10.595 -6.254 -11.875 2 H2 TYR 1 2H TYR 1 -11.669 -6.161 -10.619 3 H3 TYR 1 3H TYR 1 -10.799 -4.832 -11.047 4 HA TYR 1 HA TYR 1 -9.812 -7.253 -9.758 5 HB2 TYR 1 2HB TYR 1 -8.254 -5.040 -11.139 6 HB3 TYR 1 3HB TYR 1 -7.561 -6.002 -9.844 7 HD1 TYR 1 1HD TYR 1 -8.906 -6.173 -13.329 8 HD2 TYR 1 2HD TYR 1 -6.834 -8.269 -10.164 9 HE1 TYR 1 1HE TYR 1 -8.376 -8.038 -14.887 10 HE2 TYR 1 2HE TYR 1 -6.289 -10.104 -11.741 11 HH TYR 1 HH TYR 1 -6.711 -10.996 -13.889 12 HA PRO 2 HA PRO 2 -10.419 -4.637 -6.210 13 HB2 PRO 2 2HB PRO 2 -8.682 -5.845 -4.411 14 HB3 PRO 2 3HB PRO 2 -10.299 -6.461 -4.838 15 HG2 PRO 2 2HG PRO 2 -7.627 -7.473 -5.697 16 HG3 PRO 2 3HG PRO 2 -9.180 -8.345 -5.545 17 HD2 PRO 2 2HD PRO 2 -7.980 -7.332 -7.923 18 HD3 PRO 2 3HD PRO 2 -9.629 -8.005 -7.763 19 H ALA 3 H ALA 3 -9.152 -3.247 -4.699 20 HA ALA 3 HA ALA 3 -6.550 -2.318 -5.799 21 HB1 ALA 3 2HB ALA 3 -9.084 -0.769 -5.263 22 HB2 ALA 3 3HB ALA 3 -7.523 0.013 -4.957 23 HB3 ALA 3 1HB ALA 3 -7.899 -0.611 -6.573 24 H LYS 4 H LYS 4 -5.295 -1.087 -4.221 25 HA LYS 4 HA LYS 4 -5.205 -2.463 -1.646 26 HB2 LYS 4 2HB LYS 4 -3.138 -1.950 -2.875 27 HB3 LYS 4 3HB LYS 4 -3.514 -0.223 -2.830 28 HG2 LYS 4 2HG LYS 4 -3.482 -0.592 -0.191 29 HG3 LYS 4 3HG LYS 4 -2.635 -2.070 -0.587 30 HD2 LYS 4 2HD LYS 4 -0.815 -0.664 -0.356 31 HD3 LYS 4 3HD LYS 4 -1.165 -0.321 -2.051 32 HE2 LYS 4 2HE LYS 4 -1.265 1.870 -1.393 33 HE3 LYS 4 3HE LYS 4 -2.889 1.442 -0.841 34 HZ1 LYS 4 2HZ LYS 4 -0.557 2.060 0.733 35 HZ2 LYS 4 3HZ LYS 4 -2.099 2.287 1.107 36 HZ3 LYS 4 1HZ LYS 4 -1.455 0.791 1.299 37 HA PRO 5 HA PRO 5 -7.598 0.815 0.331 38 HB2 PRO 5 2HB PRO 5 -7.146 0.151 2.978 39 HB3 PRO 5 3HB PRO 5 -8.321 -0.655 1.914 40 HG2 PRO 5 2HG PRO 5 -5.669 -1.650 2.827 41 HG3 PRO 5 3HG PRO 5 -7.114 -2.567 2.353 42 HD2 PRO 5 2HD PRO 5 -4.811 -2.054 0.779 43 HD3 PRO 5 3HD PRO 5 -6.351 -2.751 0.207 44 H GLU 6 H GLU 6 -7.226 2.754 1.629 45 HA GLU 6 HA GLU 6 -4.734 3.450 2.727 46 HB2 GLU 6 2HB GLU 6 -4.089 3.579 0.297 47 HB3 GLU 6 3HB GLU 6 -5.419 4.696 0.001 48 HG2 GLU 6 2HG GLU 6 -3.219 5.835 0.229 49 HG3 GLU 6 3HG GLU 6 -4.344 6.352 1.490 50 H ALA 7 H ALA 7 -5.000 5.304 3.951 51 HA ALA 7 HA ALA 7 -6.973 7.272 3.561 52 HB1 ALA 7 2HB ALA 7 -7.941 4.897 5.085 53 HB2 ALA 7 3HB ALA 7 -8.240 6.447 5.886 54 HB3 ALA 7 1HB ALA 7 -8.843 6.172 4.243 55 HA PRO 8 HA PRO 8 -4.429 9.153 6.643 56 HB2 PRO 8 2HB PRO 8 -6.037 11.171 7.644 57 HB3 PRO 8 3HB PRO 8 -5.214 11.217 6.060 58 HG2 PRO 8 2HG PRO 8 -8.102 10.709 6.667 59 HG3 PRO 8 3HG PRO 8 -7.359 11.439 5.214 60 HD2 PRO 8 2HD PRO 8 -8.271 8.772 5.513 61 HD3 PRO 8 3HD PRO 8 -7.260 9.394 4.177 62 H GLY 9 H GLY 9 -3.932 8.971 8.721 63 HA2 GLY 9 2HA GLY 9 -4.973 9.005 11.145 64 HA3 GLY 9 3HA GLY 9 -5.711 7.499 10.555 65 H GLU 10 H GLU 10 -3.610 8.008 12.650 66 HA GLU 10 HA GLU 10 -1.960 6.799 13.550 67 HB2 GLU 10 2HB GLU 10 -3.079 4.963 11.802 68 HB3 GLU 10 3HB GLU 10 -1.406 4.930 11.313 69 HG2 GLU 10 2HG GLU 10 -1.188 3.439 13.002 70 HG3 GLU 10 3HG GLU 10 -1.121 4.837 14.064 71 H ASP 11 H ASP 11 -1.259 9.164 12.136 72 HA ASP 11 HA ASP 11 0.489 10.378 11.290 73 HB2 ASP 11 2HB ASP 11 1.820 9.778 13.127 74 HB3 ASP 11 3HB ASP 11 2.132 8.161 12.522 75 H ALA 12 H ALA 12 -0.763 9.839 9.297 76 HA ALA 12 HA ALA 12 0.350 8.026 7.364 77 HB1 ALA 12 2HB ALA 12 -1.901 8.534 7.050 78 HB2 ALA 12 3HB ALA 12 -1.653 10.292 7.234 79 HB3 ALA 12 1HB ALA 12 -1.089 9.455 5.774 80 H SER 13 H SER 13 2.529 8.655 7.850 81 HA SER 13 HA SER 13 3.627 10.902 6.230 82 HB2 SER 13 2HB SER 13 4.254 9.875 8.789 83 HB3 SER 13 3HB SER 13 5.573 9.317 7.763 84 HG SER 13 HG SER 13 5.408 11.593 8.791 85 H ALA 14 H ALA 14 5.997 10.176 5.445 86 HA ALA 14 HA ALA 14 5.747 8.365 3.253 87 HB1 ALA 14 2HB ALA 14 8.140 9.569 4.705 88 HB2 ALA 14 3HB ALA 14 8.277 8.613 3.217 89 HB3 ALA 14 1HB ALA 14 7.366 10.137 3.209 90 H GLU 15 H GLU 15 6.320 7.674 6.600 91 HA GLU 15 HA GLU 15 7.561 5.051 6.200 92 HB2 GLU 15 2HB GLU 15 8.003 6.476 8.212 93 HB3 GLU 15 3HB GLU 15 6.323 6.265 8.700 94 HG2 GLU 15 2HG GLU 15 6.935 4.374 9.778 95 HG3 GLU 15 3HG GLU 15 7.209 3.613 8.227 96 H GLU 16 H GLU 16 4.347 6.112 7.548 97 HA GLU 16 HA GLU 16 3.151 3.591 7.723 98 HB2 GLU 16 2HB GLU 16 2.243 6.402 7.564 99 HB3 GLU 16 3HB GLU 16 1.097 5.294 6.854 100 HG2 GLU 16 2HG GLU 16 2.170 4.330 9.465 101 HG3 GLU 16 3HG GLU 16 1.357 5.866 9.576 102 H LEU 17 H LEU 17 3.544 5.633 4.871 103 HA LEU 17 HA LEU 17 2.095 4.027 3.051 104 HB2 LEU 17 2HB LEU 17 3.601 6.383 2.933 105 HB3 LEU 17 3HB LEU 17 4.566 5.278 1.968 106 HG LEU 17 HG LEU 17 2.568 4.786 0.557 107 HD11 LEU 17 2HD1 LEU 17 0.664 5.081 1.903 108 HD12 LEU 17 3HD1 LEU 17 1.193 6.672 2.483 109 HD13 LEU 17 1HD1 LEU 17 0.599 6.453 0.819 110 HD21 LEU 17 1HD2 LEU 17 3.791 7.492 0.873 111 HD22 LEU 17 2HD2 LEU 17 3.780 6.382 -0.509 112 HD23 LEU 17 3HD2 LEU 17 2.368 7.391 -0.174 113 H SER 18 H SER 18 5.589 3.783 3.891 114 HA SER 18 HA SER 18 6.141 1.478 2.239 115 HB2 SER 18 2HB SER 18 7.437 2.520 4.787 116 HB3 SER 18 3HB SER 18 7.990 1.072 3.933 117 HG SER 18 HG SER 18 8.346 3.694 3.305 118 H ARG 19 H ARG 19 4.960 1.807 5.606 119 HA ARG 19 HA ARG 19 4.818 -1.021 6.151 120 HB2 ARG 19 2HB ARG 19 4.756 0.952 7.797 121 HB3 ARG 19 3HB ARG 19 3.054 1.136 7.387 122 HG2 ARG 19 2HG ARG 19 2.437 -0.597 8.703 123 HG3 ARG 19 3HG ARG 19 3.657 -1.666 8.007 124 HD2 ARG 19 2HD ARG 19 5.395 -0.568 9.467 125 HD3 ARG 19 3HD ARG 19 4.097 0.347 10.241 126 HE ARG 19 HE ARG 19 3.469 -1.519 11.423 127 HH11 ARG 19 2HH2 ARG 19 5.698 -2.602 8.926 128 HH12 ARG 19 1HH2 ARG 19 5.693 -4.256 9.444 129 HH21 ARG 19 2HH1 ARG 19 3.532 -3.623 12.109 130 HH22 ARG 19 1HH1 ARG 19 4.473 -4.828 11.263 131 H TYR 20 H TYR 20 2.764 1.026 4.311 132 HA TYR 20 HA TYR 20 0.515 -0.848 4.266 133 HB2 TYR 20 2HB TYR 20 0.748 1.892 4.144 134 HB3 TYR 20 3HB TYR 20 0.567 1.543 2.462 135 HD1 TYR 20 2HD TYR 20 -1.390 -0.977 3.031 136 HD2 TYR 20 1HD TYR 20 -1.208 3.140 4.393 137 HE1 TYR 20 2HE TYR 20 -3.790 -1.010 3.513 138 HE2 TYR 20 1HE TYR 20 -3.619 3.089 4.858 139 HH TYR 20 HH TYR 20 -5.367 0.495 5.296 140 H TYR 21 H TYR 21 2.755 0.591 1.865 141 HA TYR 21 HA TYR 21 1.958 -0.884 -0.440 142 HB2 TYR 21 2HB TYR 21 4.338 0.706 0.442 143 HB3 TYR 21 3HB TYR 21 4.644 -0.468 -0.808 144 HD1 TYR 21 1HD TYR 21 3.412 -0.421 -2.969 145 HD2 TYR 21 2HD TYR 21 3.119 2.752 -0.084 146 HE1 TYR 21 1HE TYR 21 2.575 1.115 -4.750 147 HE2 TYR 21 2HE TYR 21 2.271 4.296 -1.858 148 HH TYR 21 HH TYR 21 1.678 4.494 -4.057 149 H ALA 22 H ALA 22 4.096 -1.764 2.272 150 HA ALA 22 HA ALA 22 4.907 -4.286 1.112 151 HB1 ALA 22 2HB ALA 22 6.161 -2.903 2.823 152 HB2 ALA 22 3HB ALA 22 4.974 -3.443 4.031 153 HB3 ALA 22 1HB ALA 22 6.009 -4.626 3.197 154 H SER 23 H SER 23 1.835 -3.402 2.080 155 HA SER 23 HA SER 23 1.100 -6.030 3.243 156 HB2 SER 23 2HB SER 23 0.278 -3.536 3.866 157 HB3 SER 23 3HB SER 23 -0.931 -3.913 2.630 158 HG SER 23 HG SER 23 -0.805 -4.673 5.160 159 H LEU 24 H LEU 24 0.826 -4.168 0.221 160 HA LEU 24 HA LEU 24 -1.138 -5.876 -0.986 161 HB2 LEU 24 2HB LEU 24 -1.078 -4.525 -2.752 162 HB3 LEU 24 3HB LEU 24 -0.195 -3.467 -1.676 163 HG LEU 24 HG LEU 24 1.951 -4.562 -2.737 164 HD11 LEU 24 2HD1 LEU 24 0.205 -4.981 -5.167 165 HD12 LEU 24 3HD1 LEU 24 1.801 -5.648 -4.775 166 HD13 LEU 24 1HD1 LEU 24 0.341 -6.306 -4.022 167 HD21 LEU 24 1HD2 LEU 24 1.572 -3.035 -4.843 168 HD22 LEU 24 2HD2 LEU 24 0.155 -2.497 -3.918 169 HD23 LEU 24 3HD2 LEU 24 1.786 -2.373 -3.217 170 H ARG 25 H ARG 25 2.404 -5.784 -1.200 171 HA ARG 25 HA ARG 25 2.741 -8.096 -2.824 172 HB2 ARG 25 2HB ARG 25 4.419 -6.171 -1.525 173 HB3 ARG 25 3HB ARG 25 4.972 -7.747 -0.961 174 HG2 ARG 25 2HG ARG 25 5.344 -8.519 -3.229 175 HG3 ARG 25 3HG ARG 25 4.494 -7.116 -3.901 176 HD2 ARG 25 2HD ARG 25 6.248 -5.627 -2.882 177 HD3 ARG 25 3HD ARG 25 7.172 -7.064 -2.447 178 HE ARG 25 HE ARG 25 6.720 -5.920 -5.133 179 HH11 ARG 25 2HH2 ARG 25 7.956 -8.701 -3.445 180 HH12 ARG 25 1HH2 ARG 25 8.737 -9.378 -4.842 181 HH21 ARG 25 2HH1 ARG 25 7.861 -6.652 -6.878 182 HH22 ARG 25 1HH1 ARG 25 8.779 -8.124 -6.744 183 H HIS 26 H HIS 26 1.846 -7.859 0.490 184 HA HIS 26 HA HIS 26 2.680 -10.520 1.208 185 HB2 HIS 26 2HB HIS 26 2.044 -8.395 2.696 186 HB3 HIS 26 3HB HIS 26 0.426 -9.087 2.621 187 HD1 HIS 26 1HD HIS 26 2.577 -12.018 2.656 188 HD2 HIS 26 2HD HIS 26 1.455 -9.057 5.429 189 HE1 HIS 26 1HE HIS 26 3.136 -12.936 4.974 190 H TYR 27 H TYR 27 -0.508 -9.048 0.341 191 HA TYR 27 HA TYR 27 -1.885 -11.576 0.197 192 HB2 TYR 27 2HB TYR 27 -3.706 -10.352 -0.049 193 HB3 TYR 27 3HB TYR 27 -2.701 -8.942 0.195 194 HD1 TYR 27 2HD TYR 27 -4.040 -11.217 -2.510 195 HD2 TYR 27 1HD TYR 27 -2.582 -7.296 -1.505 196 HE1 TYR 27 2HE TYR 27 -4.484 -10.457 -4.835 197 HE2 TYR 27 1HE TYR 27 -3.039 -6.528 -3.842 198 HH TYR 27 HH TYR 27 -4.936 -7.798 -5.899 199 H LEU 28 H LEU 28 -0.313 -9.533 -2.295 200 HA LEU 28 HA LEU 28 -1.069 -11.073 -4.538 201 HB2 LEU 28 2HB LEU 28 -0.072 -9.364 -5.543 202 HB3 LEU 28 3HB LEU 28 0.620 -8.834 -4.038 203 HG LEU 28 HG LEU 28 2.629 -10.239 -4.438 204 HD11 LEU 28 2HD1 LEU 28 1.016 -11.276 -6.675 205 HD12 LEU 28 3HD1 LEU 28 2.590 -10.680 -7.229 206 HD13 LEU 28 1HD1 LEU 28 2.512 -11.909 -5.969 207 HD21 LEU 28 1HD2 LEU 28 2.184 -8.401 -6.778 208 HD22 LEU 28 2HD2 LEU 28 2.420 -7.826 -5.118 209 HD23 LEU 28 3HD2 LEU 28 3.685 -8.785 -5.897 210 H ASN 29 H ASN 29 1.941 -11.376 -2.554 211 HA ASN 29 HA ASN 29 2.808 -13.661 -4.037 212 HB2 ASN 29 2HB ASN 29 4.045 -11.927 -2.413 213 HB3 ASN 29 3HB ASN 29 3.753 -13.206 -1.229 214 HD21 ASN 29 1HD2 ASN 29 6.184 -13.123 -1.196 215 HD22 ASN 29 2HD2 ASN 29 6.993 -14.080 -2.457 216 H LEU 30 H LEU 30 0.473 -13.293 -1.494 217 HA LEU 30 HA LEU 30 0.338 -16.093 -0.739 218 HB2 LEU 30 2HB LEU 30 -0.996 -13.553 -0.047 219 HB3 LEU 30 3HB LEU 30 -2.139 -14.862 -0.136 220 HG LEU 30 HG LEU 30 0.417 -14.911 1.521 221 HD11 LEU 30 2HD1 LEU 30 -2.456 -14.480 2.457 222 HD12 LEU 30 3HD1 LEU 30 -0.981 -14.452 3.449 223 HD13 LEU 30 1HD1 LEU 30 -1.266 -13.178 2.257 224 HD21 LEU 30 1HD2 LEU 30 -0.622 -16.854 2.622 225 HD22 LEU 30 2HD2 LEU 30 -2.055 -16.715 1.571 226 HD23 LEU 30 3HD2 LEU 30 -0.491 -17.176 0.888 227 H VAL 31 H VAL 31 -0.601 -14.455 -3.574 228 HA VAL 31 HA VAL 31 -2.547 -16.617 -4.300 229 HB VAL 31 HB VAL 31 -2.024 -13.843 -5.432 230 HG11 VAL 31 2HG1 VAL 31 -3.836 -16.006 -6.556 231 HG12 VAL 31 3HG1 VAL 31 -3.947 -14.277 -6.970 232 HG13 VAL 31 1HG1 VAL 31 -2.490 -15.177 -7.375 233 HG21 VAL 31 1HG2 VAL 31 -4.440 -15.142 -4.101 234 HG22 VAL 31 2HG2 VAL 31 -3.403 -13.877 -3.410 235 HG23 VAL 31 3HG2 VAL 31 -4.416 -13.509 -4.809 236 H THR 32 H THR 32 0.711 -15.746 -4.626 237 HA THR 32 HA THR 32 1.185 -16.856 -7.280 238 HB THR 32 HB THR 32 3.257 -16.306 -5.110 239 HG1 THR 32 1HG THR 32 1.628 -14.619 -6.520 240 HG21 THR 32 1HG2 THR 32 3.328 -16.556 -8.140 241 HG22 THR 32 2HG2 THR 32 4.485 -15.512 -7.305 242 HG23 THR 32 3HG2 THR 32 4.456 -17.229 -6.924 243 H ARG 33 H ARG 33 2.992 -18.603 -7.419 244 HA ARG 33 HA ARG 33 1.939 -21.047 -6.134 245 HB2 ARG 33 2HB ARG 33 4.057 -20.621 -8.288 246 HB3 ARG 33 3HB ARG 33 3.477 -22.194 -7.709 247 HG2 ARG 33 2HG ARG 33 1.177 -21.637 -8.426 248 HG3 ARG 33 3HG ARG 33 1.747 -20.084 -9.071 249 HD2 ARG 33 2HD ARG 33 3.215 -21.224 -10.663 250 HD3 ARG 33 3HD ARG 33 2.851 -22.787 -9.934 251 HE ARG 33 HE ARG 33 0.851 -22.899 -11.051 252 HH11 ARG 33 2HH2 ARG 33 2.013 -19.634 -11.470 253 HH12 ARG 33 1HH2 ARG 33 0.783 -19.226 -12.647 254 HH21 ARG 33 2HH1 ARG 33 -0.684 -22.367 -12.581 255 HH22 ARG 33 1HH1 ARG 33 -0.719 -20.772 -13.250 256 H GLN 34 H GLN 34 2.889 -19.595 -4.188 257 HA GLN 34 HA GLN 34 5.605 -19.724 -3.403 258 HB2 GLN 34 2HB GLN 34 3.077 -20.057 -1.739 259 HB3 GLN 34 3HB GLN 34 4.681 -19.830 -1.046 260 HG2 GLN 34 2HG GLN 34 3.788 -17.805 -3.093 261 HG3 GLN 34 3HG GLN 34 2.952 -17.841 -1.541 262 HE21 GLN 34 1HE2 GLN 34 3.773 -15.734 -1.510 263 HE22 GLN 34 2HE2 GLN 34 5.428 -15.412 -0.909 264 H ARG 35 H ARG 35 6.929 -21.320 -2.881 265 HA ARG 35 HA ARG 35 6.420 -24.031 -3.341 266 HB2 ARG 35 2HB ARG 35 8.450 -24.470 -1.921 267 HB3 ARG 35 3HB ARG 35 8.688 -23.336 -3.252 268 HG2 ARG 35 2HG ARG 35 8.934 -21.495 -1.876 269 HG3 ARG 35 3HG ARG 35 8.008 -22.164 -0.545 270 HD2 ARG 35 2HD ARG 35 9.756 -23.185 0.416 271 HD3 ARG 35 3HD ARG 35 10.434 -23.757 -1.102 272 HE ARG 35 HE ARG 35 11.097 -21.305 0.318 273 HH11 ARG 35 2HH2 ARG 35 11.177 -22.813 -2.818 274 HH12 ARG 35 1HH2 ARG 35 12.372 -21.736 -3.493 275 HH21 ARG 35 2HH1 ARG 35 12.632 -19.888 -0.545 276 HH22 ARG 35 1HH1 ARG 35 13.197 -20.112 -2.176 277 H TYR 36 H TYR 36 5.532 -25.649 -2.299 278 HA TYR 36 HA TYR 36 3.892 -25.247 -0.034 279 HB2 TYR 36 2HB TYR 36 3.734 -26.963 -1.937 280 HB3 TYR 36 3HB TYR 36 4.926 -27.915 -1.060 281 HD1 TYR 36 1HD TYR 36 1.506 -26.481 -1.005 282 HD2 TYR 36 2HD TYR 36 4.282 -29.118 0.980 283 HE1 TYR 36 1HE TYR 36 -0.356 -27.410 0.341 284 HE2 TYR 36 2HE TYR 36 2.405 -30.064 2.336 285 HH TYR 36 HH TYR 36 -0.933 -28.869 1.962 286 HN1 NH2 37 2HN NH2 37 5.791 -26.077 2.826 287 HN2 NH2 37 1HN NH2 37 4.282 -25.407 2.207
Contact the webmaster for help, if required. Friday, May 17, 2024 8:51:27 AM GMT (wattos1)