NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
649222 | 6pv3 | 30644 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H2 PRO 1 HT1 PRO 1 -10.882 0.759 5.054 2 H3 PRO 1 HT2 PRO 1 -11.881 -0.364 4.418 3 HA PRO 1 HA PRO 1 -10.451 -0.933 3.009 4 HB2 PRO 1 HB2 PRO 1 -9.744 1.699 1.901 5 HB3 PRO 1 HB1 PRO 1 -10.392 0.266 1.085 6 HG2 PRO 1 HG2 PRO 1 -11.920 2.428 1.560 7 HG3 PRO 1 HG1 PRO 1 -12.569 0.780 1.608 8 HD2 PRO 1 HD2 PRO 1 -11.795 2.579 3.877 9 HD3 PRO 1 HD1 PRO 1 -13.199 1.510 3.721 10 H PHE 2 HN PHE 2 -8.093 -0.422 2.192 11 HA PHE 2 HA PHE 2 -6.574 0.428 4.561 12 HB2 PHE 2 HB2 PHE 2 -5.673 -1.423 2.344 13 HB3 PHE 2 HB1 PHE 2 -4.818 -1.076 3.844 14 HD1 PHE 2 HD1 PHE 2 -7.430 -3.021 2.262 15 HD2 PHE 2 HD2 PHE 2 -5.674 -1.934 5.982 16 HE1 PHE 2 HE1 PHE 2 -8.552 -4.923 3.342 17 HE2 PHE 2 HE2 PHE 2 -6.795 -3.837 7.070 18 HZ PHE 2 HZ PHE 2 -8.237 -5.331 5.748 19 HE3 9KK 3 HE3 MEB 3 -5.831 8.231 1.025 20 HE2 9KK 3 HE2 MEB 3 -6.415 9.168 2.399 21 HE1 9KK 3 HE1 MEB 3 -4.745 8.601 2.363 22 HD2 9KK 3 HD1 MEB 3 -6.100 7.224 3.853 23 HD3 9KK 3 HD2 MEB 3 -7.203 6.863 2.516 24 HG2 9KK 3 HG1 MEB 3 -5.375 5.798 1.286 25 HG3 9KK 3 HG2 MEB 3 -4.260 6.182 2.599 26 HB2 9KK 3 HB1 MEB 3 -5.476 4.768 4.111 27 HB3 9KK 3 HB2 MEB 3 -6.714 4.468 2.901 28 HA 9KK 3 HA MEB 3 -5.064 3.296 1.499 29 HM1 9KK 3 HM1 MEB 3 -4.876 3.194 5.140 30 HM3 9KK 3 HM3 MEB 3 -6.505 2.525 5.119 31 HM2 9KK 3 HM2 MEB 3 -5.108 1.447 5.214 32 H CYS 4 HN CYS 4 -3.134 3.806 0.805 33 HA CYS 4 HA CYS 4 -0.816 3.381 2.417 34 HB2 CYS 4 HB2 CYS 4 -0.732 2.848 0.048 35 HB3 CYS 4 HB1 CYS 4 -1.121 4.515 -0.371 36 H THR 5 HN THR 5 -0.435 4.804 3.997 37 HA THR 5 HA THR 5 -0.956 7.638 3.563 38 HB THR 5 HB THR 5 -0.323 7.753 6.050 39 HG1 THR 5 HG1 THR 5 -0.977 5.089 6.353 40 HG21 THR 5 HG21 THR 5 -2.636 7.846 5.256 41 HG22 THR 5 HG22 THR 5 -2.522 6.919 6.753 42 HG23 THR 5 HG23 THR 5 -2.698 6.084 5.209 43 H TRP 6 HN TRP 6 1.109 6.841 2.004 44 HA TRP 6 HA TRP 6 3.614 7.363 3.372 45 HB2 TRP 6 HB2 TRP 6 3.424 5.623 1.588 46 HB3 TRP 6 HB1 TRP 6 3.098 6.899 0.429 47 HD1 TRP 6 HD1 TRP 6 5.154 8.441 -0.312 48 HE1 TRP 6 HE1 TRP 6 7.697 8.084 -0.178 49 HE3 TRP 6 HE3 TRP 6 5.244 4.601 3.044 50 HZ2 TRP 6 HZ2 TRP 6 9.506 6.386 1.180 51 HZ3 TRP 6 HZ3 TRP 6 7.413 3.663 3.708 52 HH2 TRP 6 HH2 TRP 6 9.499 4.535 2.796 53 H AIB 7 HN AIB 7 4.939 9.121 2.950 54 HB11 AIB 7 HB11 AIB 7 6.110 12.443 2.421 55 HB12 AIB 7 HB12 AIB 7 6.640 10.789 2.117 56 HB13 AIB 7 HB13 AIB 7 5.986 11.229 3.696 57 HB21 AIB 7 HB21 AIB 7 3.678 11.795 3.967 58 HB22 AIB 7 HB22 AIB 7 2.536 11.666 2.631 59 HB23 AIB 7 HB23 AIB 7 3.728 12.966 2.648 60 H GLY 8 HN GLY 8 2.775 12.388 0.844 61 HA2 GLY 8 HA2 GLY 8 2.849 13.302 -1.322 62 HA3 GLY 8 HA1 GLY 8 4.248 12.294 -1.675 63 H CYS 9 HN CYS 9 2.013 10.409 -0.162 64 HA CYS 9 HA CYS 9 0.825 9.552 -2.713 65 HB2 CYS 9 HB2 CYS 9 2.701 8.092 -1.682 66 HB3 CYS 9 HB1 CYS 9 1.503 7.670 -0.469 67 H GLY 10 HN GLY 10 -1.011 7.830 -2.009 68 HA2 GLY 10 HA2 GLY 10 -2.494 8.007 0.273 69 HA3 GLY 10 HA1 GLY 10 -2.956 9.439 -0.638 70 H LYS 11 HN LYS 11 -2.364 6.010 -1.342 71 HA LYS 11 HA LYS 11 -4.687 6.032 -3.132 72 HB2 LYS 11 HB2 LYS 11 -2.381 4.078 -2.951 73 HB3 LYS 11 HB1 LYS 11 -3.683 4.003 -4.130 74 HG2 LYS 11 HG2 LYS 11 -1.651 6.216 -3.883 75 HG3 LYS 11 HG1 LYS 11 -1.646 4.932 -5.093 76 HD2 LYS 11 HD2 LYS 11 -3.804 5.744 -5.943 77 HD3 LYS 11 HD1 LYS 11 -3.784 7.035 -4.742 78 HE2 LYS 11 HE2 LYS 11 -3.052 7.872 -6.898 79 HE3 LYS 11 HE1 LYS 11 -1.731 7.922 -5.735 80 HZ1 LYS 11 HZ1 LYS 11 -0.813 5.930 -6.710 81 HZ2 LYS 11 HZ2 LYS 11 -1.028 7.102 -7.908 82 HZ3 LYS 11 HZ3 LYS 11 -2.112 5.808 -7.788 83 HA MMO 12 HA MER 12 -6.324 3.029 -0.254 84 HCB1 MMO 12 HB1 MER 12 -8.773 3.355 -0.397 85 HCB2 MMO 12 HB2 MER 12 -8.568 4.145 -1.954 86 HCG1 MMO 12 HG1 MER 12 -7.315 5.941 -0.899 87 HCG2 MMO 12 HG2 MER 12 -7.456 5.134 0.664 88 HCD1 MMO 12 HD1 MER 12 -9.852 5.378 0.628 89 HCD2 MMO 12 HD2 MER 12 -9.795 6.049 -0.999 90 HH21 MMO 12 HH11 MER 12 -11.021 6.139 1.666 91 HH22 MMO 12 HH12 MER 12 -11.455 7.454 2.709 92 HH11 MMO 12 HH21 MER 12 -10.298 9.430 2.620 93 HC1 MMO 12 HM1 MER 12 -6.901 5.502 -3.300 94 HC2 MMO 12 HM2 MER 12 -7.279 3.827 -3.698 95 HC3 MMO 12 HM3 MER 12 -5.701 4.496 -4.104 96 HE MMO 12 HE MER 12 -8.409 7.887 0.126 97 HH12 MMO 12 HH22 MER 12 -8.983 9.624 1.505 98 H PHE 13 HN PHE 13 -6.568 0.927 -0.156 99 HA PHE 13 HA PHE 13 -7.385 -0.534 -2.577 100 HB2 PHE 13 HB2 PHE 13 -5.211 -1.286 -0.608 101 HB3 PHE 13 HB1 PHE 13 -5.715 -2.253 -1.990 102 HD1 PHE 13 HD1 PHE 13 -5.063 -1.659 -4.224 103 HD2 PHE 13 HD2 PHE 13 -3.976 0.779 -0.915 104 HE1 PHE 13 HE1 PHE 13 -3.465 -0.446 -5.646 105 HE2 PHE 13 HE2 PHE 13 -2.373 1.992 -2.324 106 HZ PHE 13 HZ PHE 13 -2.121 1.388 -4.697 107 H THR 14 HN THR 14 -8.469 -2.523 -2.235 108 HA THR 14 HA THR 14 -9.940 -2.563 0.287 109 HB THR 14 HB THR 14 -11.271 -2.595 -1.762 110 HG1 THR 14 HG1 THR 14 -11.540 -4.229 0.255 111 HG21 THR 14 HG21 THR 14 -11.251 -4.549 -3.255 112 HG22 THR 14 HG22 THR 14 -9.882 -5.207 -2.363 113 HG23 THR 14 HG23 THR 14 -9.705 -3.702 -3.262 114 H ARG 15 HN ARG 15 -7.202 -3.917 -0.872 115 HA ARG 15 HA ARG 15 -7.469 -6.206 0.948 116 HB2 ARG 15 HB2 ARG 15 -6.072 -6.159 -1.728 117 HB3 ARG 15 HB1 ARG 15 -5.897 -7.451 -0.553 118 HG2 ARG 15 HG2 ARG 15 -8.308 -7.903 -0.723 119 HG3 ARG 15 HG1 ARG 15 -8.436 -6.639 -1.948 120 HD2 ARG 15 HD2 ARG 15 -6.883 -7.850 -3.376 121 HD3 ARG 15 HD1 ARG 15 -6.719 -9.105 -2.152 122 HE ARG 15 HE ARG 15 -9.439 -8.795 -2.854 123 HH11 ARG 15 HH11 ARG 15 -6.417 -10.032 -4.105 124 HH12 ARG 15 HH12 ARG 15 -7.169 -11.218 -5.123 125 HH21 ARG 15 HH21 ARG 15 -10.447 -10.350 -4.196 126 HH22 ARG 15 HH22 ARG 15 -9.469 -11.402 -5.167 127 H SER 16 HN SER 16 -6.023 -6.206 2.507 128 HA SER 16 HA SER 16 -4.089 -4.156 2.758 129 HB2 SER 16 HB2 SER 16 -5.222 -5.298 4.681 130 HB3 SER 16 HB1 SER 16 -4.268 -6.737 4.334 131 HG SER 16 HG SER 16 -2.531 -5.805 5.126 132 HG3 B3D 17 HG2 B3D 17 -2.719 -9.580 1.735 133 HG2 B3D 17 HG1 B3D 17 -1.156 -9.671 0.939 134 HB B3D 17 HB B3D 17 -1.161 -7.027 1.007 135 H B3D 17 HN B3D 17 -3.990 -7.478 1.666 136 HA1 B3D 17 HA1 B3D 17 -1.915 -8.890 -0.840 137 HA2 B3D 17 HA2 B3D 17 -3.451 -8.060 -0.625 138 H GLU 18 HN GLU 18 -3.808 -6.293 -1.705 139 HA GLU 18 HA GLU 18 -1.916 -5.437 -3.652 140 HB2 GLU 18 HB2 GLU 18 -4.633 -4.375 -2.898 141 HB3 GLU 18 HB1 GLU 18 -3.682 -3.767 -4.246 142 HG2 GLU 18 HG2 GLU 18 -4.846 -6.512 -3.910 143 HG3 GLU 18 HG1 GLU 18 -5.278 -5.295 -5.106 144 H LEU 19 HN LEU 19 -3.066 -4.147 -0.587 145 HA LEU 19 HA LEU 19 -1.920 -1.582 -0.871 146 HB2 LEU 19 HB2 LEU 19 -3.655 -2.131 0.782 147 HB3 LEU 19 HB1 LEU 19 -2.529 -3.164 1.630 148 HG LEU 19 HG LEU 19 -3.030 -0.834 2.592 149 HD11 LEU 19 HD11 LEU 19 -1.281 -2.258 3.462 150 HD12 LEU 19 HD12 LEU 19 -0.742 -0.580 3.417 151 HD13 LEU 19 HD13 LEU 19 -0.183 -1.720 2.192 152 HD21 LEU 19 HD21 LEU 19 -2.780 0.467 0.573 153 HD22 LEU 19 HD22 LEU 19 -1.108 -0.062 0.404 154 HD23 LEU 19 HD23 LEU 19 -1.576 0.964 1.759 155 H GLN 20 HN GLN 20 -0.743 -4.507 0.791 156 HA GLN 20 HA GLN 20 1.746 -3.388 1.510 157 HB2 GLN 20 HB2 GLN 20 0.745 -5.383 2.598 158 HB3 GLN 20 HB1 GLN 20 1.083 -6.310 1.145 159 HG2 GLN 20 HG2 GLN 20 2.752 -6.693 2.882 160 HG3 GLN 20 HG1 GLN 20 3.461 -5.971 1.439 161 HE21 GLN 20 HE21 GLN 20 4.229 -3.850 1.526 162 HE22 GLN 20 HE22 GLN 20 4.493 -3.035 3.031 163 H HMR 21 HN B3R 21 0.902 -5.645 -1.148 164 HA HMR 21 HB B3R 21 3.420 -4.743 -2.385 165 HB2 HMR 21 HG1 B3R 21 3.365 -6.981 -3.585 166 HB3 HMR 21 HG2 B3R 21 1.870 -7.380 -2.750 167 HG2 HMR 21 HD1 B3R 21 3.046 -7.292 -0.613 168 HG3 HMR 21 HD2 B3R 21 4.548 -6.918 -1.457 169 HD2 HMR 21 HE1 B3R 21 4.427 -9.060 -2.629 170 HD3 HMR 21 HE2 B3R 21 2.918 -9.434 -1.795 171 HE HMR 21 HF B3R 21 4.968 -8.843 0.065 172 HH1 HMR 21 HH11 B3R 21 3.873 -11.351 -2.109 173 HH21 HMR 21 HH21 B3R 21 5.728 -12.169 0.751 174 HH22 HMR 21 HH22 B3R 21 5.887 -10.531 1.293 175 HC1 HMR 21 HA1 B3R 21 1.886 -5.581 -4.520 176 HC2 HMR 21 HA2 B3R 21 0.659 -4.879 -3.468 177 HH2 HMR 21 HH12 B3R 21 4.581 -12.637 -1.187 178 H HIS 22 HN HIS 22 0.595 -2.768 -3.110 179 HA HIS 22 HA HIS 22 1.901 -1.059 -5.000 180 HB2 HIS 22 HB2 HIS 22 -0.345 -0.488 -4.546 181 HB3 HIS 22 HB1 HIS 22 -0.120 -0.635 -2.808 182 HD1 HIS 22 HD1 HIS 22 0.158 1.836 -5.612 183 HD2 HIS 22 HD2 HIS 22 1.193 1.526 -1.582 184 HE1 HIS 22 HE1 HIS 22 0.847 4.167 -4.849 185 H LYS 23 HN LYS 23 1.863 -1.285 -1.426 186 HA LYS 23 HA LYS 23 3.526 0.844 -0.853 187 HB2 LYS 23 HB2 LYS 23 2.254 -0.711 0.766 188 HB3 LYS 23 HB1 LYS 23 3.679 -1.739 0.693 189 HG2 LYS 23 HG2 LYS 23 3.966 -0.430 2.613 190 HG3 LYS 23 HG1 LYS 23 5.002 0.316 1.395 191 HD2 LYS 23 HD2 LYS 23 3.211 1.958 0.929 192 HD3 LYS 23 HD1 LYS 23 2.250 1.242 2.224 193 HE2 LYS 23 HE2 LYS 23 4.983 2.477 2.570 194 HE3 LYS 23 HE1 LYS 23 3.458 3.286 2.927 195 HZ1 LYS 23 HZ1 LYS 23 4.435 2.387 4.923 196 HZ2 LYS 23 HZ2 LYS 23 4.491 0.838 4.253 197 HZ3 LYS 23 HZ3 LYS 23 2.997 1.564 4.577 198 H HMR 24 HN B3R 24 4.391 -2.498 -1.557 199 HA HMR 24 HB B3R 24 7.199 -1.723 -1.681 200 HB2 HMR 24 HG1 B3R 24 5.817 -4.427 -2.209 201 HB3 HMR 24 HG2 B3R 24 6.412 -3.926 -0.634 202 HG2 HMR 24 HD1 B3R 24 8.645 -4.074 -1.299 203 HG3 HMR 24 HD2 B3R 24 8.218 -4.120 -3.009 204 HD2 HMR 24 HE1 B3R 24 7.495 -6.259 -1.020 205 HD3 HMR 24 HE2 B3R 24 8.896 -6.326 -2.087 206 HE HMR 24 HF B3R 24 6.579 -5.868 -3.620 207 HH1 HMR 24 HH21 B3R 24 5.661 -7.561 -4.841 208 HH21 HMR 24 HH11 B3R 24 8.108 -8.391 -1.736 209 HH22 HMR 24 HH12 B3R 24 7.406 -9.678 -2.658 210 HC1 HMR 24 HA1 B3R 24 6.872 -3.224 -4.014 211 HC2 HMR 24 HA2 B3R 24 5.417 -2.242 -3.995 212 HH2 HMR 24 HH22 B3R 24 6.012 -9.210 -4.426 213 H THR 25 HN THR 25 5.545 -0.035 -4.208 214 HA THR 25 HA THR 25 7.793 0.760 -5.827 215 HB THR 25 HB THR 25 5.562 1.354 -6.587 216 HG1 THR 25 HG1 THR 25 7.585 3.126 -6.225 217 HG21 THR 25 HG21 THR 25 4.426 1.626 -4.451 218 HG22 THR 25 HG22 THR 25 4.240 3.079 -5.430 219 HG23 THR 25 HG23 THR 25 5.396 3.056 -4.099 220 H HIS 26 HN HIS 26 6.655 1.387 -2.588 221 HA HIS 26 HA HIS 26 8.553 3.591 -2.295 222 HB2 HIS 26 HB2 HIS 26 6.727 2.436 -0.180 223 HB3 HIS 26 HB1 HIS 26 7.593 3.965 -0.114 224 HD1 HIS 26 HD1 HIS 26 6.724 5.573 -2.436 225 HD2 HIS 26 HD2 HIS 26 4.169 2.856 -0.575 226 HE1 HIS 26 HE1 HIS 26 4.339 6.329 -2.962 227 HG B3T 27 HG B3T 27 9.602 -1.482 1.752 228 HOD1 B3T 27 HD1 B3T 27 7.712 -2.254 1.249 229 H1D2 B3T 27 HD21 B3T 27 8.271 -0.061 3.244 230 H2D2 B3T 27 HD22 B3T 27 8.105 1.131 1.955 231 H3D2 B3T 27 HD23 B3T 27 9.691 0.793 2.643 232 HB B3T 27 HB B3T 27 10.495 0.409 0.371 233 HN B3T 27 HN B3T 27 7.775 0.493 -0.728 234 HA B3T 27 HA1 B3T 27 9.850 -1.017 -1.877 235 HAA B3T 27 HA2 B3T 27 9.505 -2.182 -0.603 236 H GLY 28 HN GLY 28 11.176 -3.567 -0.743 237 HA2 GLY 28 HA2 GLY 28 13.562 -3.761 -1.518 238 HA3 GLY 28 HA1 GLY 28 13.875 -2.409 -0.442 239 H GLU 29 HN GLU 29 12.873 -2.886 1.859 240 HA GLU 29 HA GLU 29 13.963 -5.491 2.674 241 HB2 GLU 29 HB2 GLU 29 14.947 -3.459 3.709 242 HB3 GLU 29 HB1 GLU 29 13.368 -3.051 4.362 243 HG2 GLU 29 HG2 GLU 29 13.385 -5.151 5.640 244 HG3 GLU 29 HG1 GLU 29 15.006 -5.480 5.033 245 H LYS 30 HN LYS 30 11.116 -3.481 2.733 246 HA LYS 30 HA LYS 30 9.647 -5.655 4.071 247 HB2 LYS 30 HB2 LYS 30 9.740 -3.550 5.384 248 HB3 LYS 30 HB1 LYS 30 8.972 -2.703 4.050 249 HG2 LYS 30 HG2 LYS 30 6.973 -4.039 4.312 250 HG3 LYS 30 HG1 LYS 30 7.742 -4.981 5.590 251 HD2 LYS 30 HD2 LYS 30 7.936 -2.958 6.957 252 HD3 LYS 30 HD1 LYS 30 7.166 -2.020 5.672 253 HE2 LYS 30 HE2 LYS 30 5.140 -3.326 5.892 254 HE3 LYS 30 HE1 LYS 30 5.902 -4.351 7.106 255 HZ1 LYS 30 HZ1 LYS 30 6.062 -2.470 8.578 256 HZ2 LYS 30 HZ2 LYS 30 4.457 -2.656 8.082 257 HZ3 LYS 30 HZ3 LYS 30 5.416 -1.438 7.404 258 HN1 NH2 31 HN1 NH2 31 9.122 -6.742 2.230 259 HN2 NH2 31 HN2 NH2 31 8.039 -6.123 1.033 Start of MODEL 2 1 H2 PRO 1 HT1 PRO 1 -11.075 -0.129 4.858 2 H3 PRO 1 HT2 PRO 1 -11.464 -1.602 4.275 3 HA PRO 1 HA PRO 1 -10.137 -1.512 2.618 4 HB2 PRO 1 HB2 PRO 1 -9.837 1.232 1.917 5 HB3 PRO 1 HB1 PRO 1 -10.672 -0.035 1.004 6 HG2 PRO 1 HG2 PRO 1 -11.764 1.972 2.887 7 HG3 PRO 1 HG1 PRO 1 -12.541 1.191 1.500 8 HD2 PRO 1 HD2 PRO 1 -13.208 0.510 3.997 9 HD3 PRO 1 HD1 PRO 1 -13.089 -0.719 2.725 10 H PHE 2 HN PHE 2 -7.959 -0.283 2.084 11 HA PHE 2 HA PHE 2 -6.764 0.640 4.613 12 HB2 PHE 2 HB2 PHE 2 -5.422 -1.156 2.576 13 HB3 PHE 2 HB1 PHE 2 -4.757 -0.631 4.119 14 HD1 PHE 2 HD1 PHE 2 -6.942 -2.986 2.438 15 HD2 PHE 2 HD2 PHE 2 -5.647 -1.526 6.219 16 HE1 PHE 2 HE1 PHE 2 -7.868 -4.986 3.520 17 HE2 PHE 2 HE2 PHE 2 -6.574 -3.528 7.310 18 HZ PHE 2 HZ PHE 2 -7.685 -5.262 5.961 19 HE3 9KK 3 HE3 MEB 3 -6.115 9.396 2.801 20 HE2 9KK 3 HE2 MEB 3 -4.518 8.736 2.456 21 HE1 9KK 3 HE1 MEB 3 -5.850 8.451 1.336 22 HD2 9KK 3 HD1 MEB 3 -5.671 7.419 4.165 23 HD3 9KK 3 HD2 MEB 3 -7.006 7.130 3.037 24 HG2 9KK 3 HG1 MEB 3 -5.430 6.022 1.496 25 HG3 9KK 3 HG2 MEB 3 -4.134 6.274 2.666 26 HB2 9KK 3 HB1 MEB 3 -5.295 4.901 4.287 27 HB3 9KK 3 HB2 MEB 3 -6.640 4.685 3.176 28 HA 9KK 3 HA MEB 3 -5.130 3.509 1.606 29 HM1 9KK 3 HM1 MEB 3 -6.298 2.717 5.303 30 HM3 9KK 3 HM3 MEB 3 -5.066 1.458 5.224 31 HM2 9KK 3 HM2 MEB 3 -4.593 3.157 5.200 32 H CYS 4 HN CYS 4 -3.199 3.958 0.815 33 HA CYS 4 HA CYS 4 -0.843 3.587 2.428 34 HB2 CYS 4 HB2 CYS 4 -0.849 2.877 0.068 35 HB3 CYS 4 HB1 CYS 4 -1.095 4.550 -0.430 36 H THR 5 HN THR 5 -0.879 5.183 3.970 37 HA THR 5 HA THR 5 -1.104 7.961 3.173 38 HB THR 5 HB THR 5 -0.718 8.321 5.688 39 HG1 THR 5 HG1 THR 5 -1.009 6.469 6.970 40 HG21 THR 5 HG21 THR 5 -3.096 6.695 4.779 41 HG22 THR 5 HG22 THR 5 -2.929 8.447 4.656 42 HG23 THR 5 HG23 THR 5 -3.022 7.678 6.241 43 H TRP 6 HN TRP 6 1.025 6.972 1.908 44 HA TRP 6 HA TRP 6 3.451 7.412 3.422 45 HB2 TRP 6 HB2 TRP 6 3.156 5.696 1.548 46 HB3 TRP 6 HB1 TRP 6 3.187 7.054 0.436 47 HD1 TRP 6 HD1 TRP 6 5.525 8.333 0.118 48 HE1 TRP 6 HE1 TRP 6 7.948 7.575 0.553 49 HE3 TRP 6 HE3 TRP 6 4.584 4.280 3.076 50 HZ2 TRP 6 HZ2 TRP 6 9.279 5.521 1.963 51 HZ3 TRP 6 HZ3 TRP 6 6.485 2.968 3.923 52 HH2 TRP 6 HH2 TRP 6 8.779 3.577 3.376 53 H AIB 7 HN AIB 7 4.963 9.070 2.919 54 HB11 AIB 7 HB11 AIB 7 6.390 12.251 2.155 55 HB12 AIB 7 HB12 AIB 7 6.737 10.551 1.836 56 HB13 AIB 7 HB13 AIB 7 6.295 11.072 3.462 57 HB21 AIB 7 HB21 AIB 7 2.799 11.765 2.788 58 HB22 AIB 7 HB22 AIB 7 4.066 12.980 2.618 59 HB23 AIB 7 HB23 AIB 7 4.108 11.843 3.966 60 H GLY 8 HN GLY 8 2.747 12.255 0.949 61 HA2 GLY 8 HA2 GLY 8 2.556 13.230 -1.168 62 HA3 GLY 8 HA1 GLY 8 4.039 12.415 -1.651 63 H CYS 9 HN CYS 9 1.724 10.442 -0.100 64 HA CYS 9 HA CYS 9 0.691 9.502 -2.686 65 HB2 CYS 9 HB2 CYS 9 2.608 8.107 -1.673 66 HB3 CYS 9 HB1 CYS 9 1.444 7.640 -0.441 67 H GLY 10 HN GLY 10 -1.344 8.247 -2.453 68 HA2 GLY 10 HA2 GLY 10 -2.756 8.199 0.013 69 HA3 GLY 10 HA1 GLY 10 -3.257 9.573 -0.958 70 H LYS 11 HN LYS 11 -2.527 6.146 -1.556 71 HA LYS 11 HA LYS 11 -4.959 6.010 -3.196 72 HB2 LYS 11 HB2 LYS 11 -2.517 4.223 -3.178 73 HB3 LYS 11 HB1 LYS 11 -3.923 3.993 -4.209 74 HG2 LYS 11 HG2 LYS 11 -3.479 6.095 -5.331 75 HG3 LYS 11 HG1 LYS 11 -2.114 6.403 -4.255 76 HD2 LYS 11 HD2 LYS 11 -1.299 5.553 -6.364 77 HD3 LYS 11 HD1 LYS 11 -1.032 4.351 -5.101 78 HE2 LYS 11 HE2 LYS 11 -1.842 3.260 -7.094 79 HE3 LYS 11 HE1 LYS 11 -3.070 3.169 -5.836 80 HZ1 LYS 11 HZ1 LYS 11 -4.245 4.990 -6.886 81 HZ2 LYS 11 HZ2 LYS 11 -4.011 3.731 -7.991 82 HZ3 LYS 11 HZ3 LYS 11 -3.048 5.116 -8.076 83 HA MMO 12 HA MER 12 -6.136 2.896 -0.217 84 HCB1 MMO 12 HB1 MER 12 -8.676 3.051 -0.175 85 HCB2 MMO 12 HB2 MER 12 -8.538 4.194 -1.506 86 HCG1 MMO 12 HG1 MER 12 -7.150 5.645 -0.091 87 HCG2 MMO 12 HG2 MER 12 -7.339 4.501 1.239 88 HCD1 MMO 12 HD1 MER 12 -8.917 6.224 1.605 89 HCD2 MMO 12 HD2 MER 12 -9.817 4.821 1.030 90 HH21 MMO 12 HH11 MER 12 -11.235 6.429 1.642 91 HH22 MMO 12 HH12 MER 12 -12.416 7.478 0.924 92 HH11 MMO 12 HH21 MER 12 -12.109 8.269 -1.210 93 HC1 MMO 12 HM1 MER 12 -6.140 4.642 -3.983 94 HC2 MMO 12 HM2 MER 12 -7.141 5.620 -2.910 95 HC3 MMO 12 HM3 MER 12 -7.648 3.989 -3.354 96 HE MMO 12 HE MER 12 -9.144 6.448 -1.164 97 HH12 MMO 12 HH22 MER 12 -10.690 7.825 -2.109 98 H PHE 13 HN PHE 13 -6.546 0.813 -0.116 99 HA PHE 13 HA PHE 13 -7.390 -0.591 -2.564 100 HB2 PHE 13 HB2 PHE 13 -5.155 -1.408 -0.688 101 HB3 PHE 13 HB1 PHE 13 -5.673 -2.288 -2.120 102 HD1 PHE 13 HD1 PHE 13 -4.881 -1.698 -4.265 103 HD2 PHE 13 HD2 PHE 13 -4.067 0.805 -0.927 104 HE1 PHE 13 HE1 PHE 13 -3.262 -0.431 -5.612 105 HE2 PHE 13 HE2 PHE 13 -2.447 2.077 -2.266 106 HZ PHE 13 HZ PHE 13 -2.045 1.464 -4.617 107 H THR 14 HN THR 14 -8.550 -2.528 -2.206 108 HA THR 14 HA THR 14 -9.870 -2.556 0.387 109 HB THR 14 HB THR 14 -11.201 -2.619 -1.725 110 HG1 THR 14 HG1 THR 14 -11.581 -3.979 0.489 111 HG21 THR 14 HG21 THR 14 -10.128 -5.428 -1.958 112 HG22 THR 14 HG22 THR 14 -9.707 -4.082 -3.015 113 HG23 THR 14 HG23 THR 14 -11.359 -4.693 -2.981 114 H ARG 15 HN ARG 15 -7.245 -4.089 -0.965 115 HA ARG 15 HA ARG 15 -7.497 -6.301 0.954 116 HB2 ARG 15 HB2 ARG 15 -6.214 -6.331 -1.778 117 HB3 ARG 15 HB1 ARG 15 -5.974 -7.595 -0.585 118 HG2 ARG 15 HG2 ARG 15 -8.498 -7.864 -0.578 119 HG3 ARG 15 HG1 ARG 15 -8.500 -6.846 -2.018 120 HD2 ARG 15 HD2 ARG 15 -6.987 -9.438 -1.713 121 HD3 ARG 15 HD1 ARG 15 -8.515 -9.248 -2.564 122 HE ARG 15 HE ARG 15 -6.984 -7.478 -3.858 123 HH11 ARG 15 HH11 ARG 15 -6.319 -10.781 -2.874 124 HH12 ARG 15 HH12 ARG 15 -5.296 -11.122 -4.233 125 HH21 ARG 15 HH21 ARG 15 -5.633 -7.933 -5.661 126 HH22 ARG 15 HH22 ARG 15 -4.893 -9.495 -5.815 127 H SER 16 HN SER 16 -5.967 -6.439 2.417 128 HA SER 16 HA SER 16 -4.132 -4.342 2.796 129 HB2 SER 16 HB2 SER 16 -5.163 -5.733 4.610 130 HB3 SER 16 HB1 SER 16 -4.104 -7.058 4.131 131 HG SER 16 HG SER 16 -2.427 -5.202 4.437 132 HG3 B3D 17 HG2 B3D 17 -2.194 -9.544 1.575 133 HG2 B3D 17 HG1 B3D 17 -0.733 -9.463 0.605 134 HB B3D 17 HB B3D 17 -1.026 -6.820 0.783 135 H B3D 17 HN B3D 17 -3.741 -7.635 1.563 136 HA1 B3D 17 HA1 B3D 17 -1.692 -8.762 -1.045 137 HA2 B3D 17 HA2 B3D 17 -3.266 -8.028 -0.756 138 H GLU 18 HN GLU 18 -3.764 -6.247 -1.759 139 HA GLU 18 HA GLU 18 -2.022 -5.263 -3.784 140 HB2 GLU 18 HB2 GLU 18 -4.732 -4.320 -2.842 141 HB3 GLU 18 HB1 GLU 18 -3.906 -3.716 -4.274 142 HG2 GLU 18 HG2 GLU 18 -3.995 -5.898 -5.293 143 HG3 GLU 18 HG1 GLU 18 -4.697 -6.583 -3.832 144 H LEU 19 HN LEU 19 -3.104 -4.092 -0.640 145 HA LEU 19 HA LEU 19 -2.121 -1.459 -0.922 146 HB2 LEU 19 HB2 LEU 19 -3.789 -2.094 0.754 147 HB3 LEU 19 HB1 LEU 19 -2.615 -3.104 1.562 148 HG LEU 19 HG LEU 19 -3.207 -0.785 2.555 149 HD11 LEU 19 HD11 LEU 19 -0.942 -0.519 3.440 150 HD12 LEU 19 HD12 LEU 19 -0.341 -1.641 2.217 151 HD13 LEU 19 HD13 LEU 19 -1.469 -2.202 3.452 152 HD21 LEU 19 HD21 LEU 19 -1.262 0.028 0.402 153 HD22 LEU 19 HD22 LEU 19 -1.716 1.026 1.783 154 HD23 LEU 19 HD23 LEU 19 -2.929 0.569 0.592 155 H GLN 20 HN GLN 20 -0.741 -4.266 0.790 156 HA GLN 20 HA GLN 20 1.688 -2.860 1.335 157 HB2 GLN 20 HB2 GLN 20 0.793 -4.595 2.842 158 HB3 GLN 20 HB1 GLN 20 1.083 -5.804 1.603 159 HG2 GLN 20 HG2 GLN 20 3.450 -5.472 1.739 160 HG3 GLN 20 HG1 GLN 20 3.238 -4.107 2.833 161 HE21 GLN 20 HE21 GLN 20 1.121 -5.408 4.342 162 HE22 GLN 20 HE22 GLN 20 1.894 -6.609 5.318 163 H HMR 21 HN B3R 21 0.707 -5.319 -1.019 164 HA HMR 21 HB B3R 21 3.384 -4.996 -2.208 165 HB2 HMR 21 HG1 B3R 21 3.109 -7.300 -3.019 166 HB3 HMR 21 HG2 B3R 21 1.377 -7.277 -2.709 167 HG2 HMR 21 HD1 B3R 21 1.916 -7.112 -0.267 168 HG3 HMR 21 HD2 B3R 21 3.602 -7.410 -0.691 169 HD2 HMR 21 HE1 B3R 21 3.112 -9.569 -1.520 170 HD3 HMR 21 HE2 B3R 21 1.375 -9.260 -1.499 171 HE HMR 21 HF B3R 21 1.860 -9.019 1.065 172 HH1 HMR 21 HH11 B3R 21 3.160 -11.386 -1.167 173 HH21 HMR 21 HH21 B3R 21 2.772 -12.162 2.233 174 HH22 HMR 21 HH22 B3R 21 2.135 -10.607 2.662 175 HC1 HMR 21 HA1 B3R 21 1.955 -5.626 -4.402 176 HC2 HMR 21 HA2 B3R 21 0.636 -4.915 -3.478 177 HH2 HMR 21 HH12 B3R 21 3.356 -12.606 0.048 178 H HIS 22 HN HIS 22 0.559 -2.788 -3.115 179 HA HIS 22 HA HIS 22 1.962 -1.131 -4.962 180 HB2 HIS 22 HB2 HIS 22 -0.269 -0.499 -4.580 181 HB3 HIS 22 HB1 HIS 22 -0.100 -0.628 -2.831 182 HD1 HIS 22 HD1 HIS 22 0.562 1.753 -5.695 183 HD2 HIS 22 HD2 HIS 22 1.015 1.547 -1.555 184 HE1 HIS 22 HE1 HIS 22 1.270 4.075 -4.919 185 H LYS 23 HN LYS 23 1.885 -1.273 -1.387 186 HA LYS 23 HA LYS 23 3.589 0.826 -0.829 187 HB2 LYS 23 HB2 LYS 23 2.301 -0.541 0.840 188 HB3 LYS 23 HB1 LYS 23 3.525 -1.790 0.685 189 HG2 LYS 23 HG2 LYS 23 4.127 -0.635 2.609 190 HG3 LYS 23 HG1 LYS 23 5.200 0.011 1.368 191 HD2 LYS 23 HD2 LYS 23 4.370 1.842 2.686 192 HD3 LYS 23 HD1 LYS 23 3.631 1.922 1.086 193 HE2 LYS 23 HE2 LYS 23 1.583 0.946 1.938 194 HE3 LYS 23 HE1 LYS 23 2.321 0.721 3.524 195 HZ1 LYS 23 HZ1 LYS 23 2.545 3.139 3.691 196 HZ2 LYS 23 HZ2 LYS 23 0.934 2.668 3.524 197 HZ3 LYS 23 HZ3 LYS 23 1.763 3.321 2.201 198 H HMR 24 HN B3R 24 4.382 -2.520 -1.559 199 HA HMR 24 HB B3R 24 7.211 -1.793 -1.646 200 HB2 HMR 24 HG1 B3R 24 5.731 -4.480 -1.945 201 HB3 HMR 24 HG2 B3R 24 6.457 -3.897 -0.458 202 HG2 HMR 24 HD1 B3R 24 8.674 -4.020 -1.510 203 HG3 HMR 24 HD2 B3R 24 7.922 -4.678 -2.965 204 HD2 HMR 24 HE1 B3R 24 7.083 -6.576 -1.691 205 HD3 HMR 24 HE2 B3R 24 7.790 -5.912 -0.219 206 HE HMR 24 HF B3R 24 9.663 -6.370 -2.374 207 HH1 HMR 24 HH21 B3R 24 11.296 -7.918 -2.005 208 HH21 HMR 24 HH11 B3R 24 8.128 -7.674 0.484 209 HH22 HMR 24 HH12 B3R 24 9.375 -8.844 0.780 210 HC1 HMR 24 HA1 B3R 24 6.922 -3.403 -3.889 211 HC2 HMR 24 HA2 B3R 24 5.444 -2.460 -3.940 212 HH2 HMR 24 HH22 B3R 24 11.181 -8.983 -0.641 213 H THR 25 HN THR 25 5.569 -0.200 -4.106 214 HA THR 25 HA THR 25 7.772 0.547 -5.819 215 HB THR 25 HB THR 25 5.457 1.043 -6.512 216 HG1 THR 25 HG1 THR 25 7.097 2.342 -7.373 217 HG21 THR 25 HG21 THR 25 4.466 1.595 -4.351 218 HG22 THR 25 HG22 THR 25 4.254 2.927 -5.486 219 HG23 THR 25 HG23 THR 25 5.490 3.027 -4.235 220 H HIS 26 HN HIS 26 6.616 1.377 -2.600 221 HA HIS 26 HA HIS 26 8.529 3.577 -2.430 222 HB2 HIS 26 HB2 HIS 26 6.774 2.473 -0.230 223 HB3 HIS 26 HB1 HIS 26 7.663 3.988 -0.206 224 HD1 HIS 26 HD1 HIS 26 6.715 5.750 -2.265 225 HD2 HIS 26 HD2 HIS 26 4.225 2.770 -0.758 226 HE1 HIS 26 HE1 HIS 26 4.316 6.492 -2.738 227 HG B3T 27 HG B3T 27 9.792 -1.498 1.493 228 HOD1 B3T 27 HD1 B3T 27 7.313 -0.769 0.286 229 H1D2 B3T 27 HD21 B3T 27 8.462 -0.091 3.013 230 H2D2 B3T 27 HD22 B3T 27 8.270 1.100 1.728 231 H3D2 B3T 27 HD23 B3T 27 9.871 0.769 2.389 232 HB B3T 27 HB B3T 27 10.606 0.384 0.091 233 HN B3T 27 HN B3T 27 7.909 0.396 -1.083 234 HA B3T 27 HA1 B3T 27 10.033 -1.000 -2.154 235 HAA B3T 27 HA2 B3T 27 9.559 -2.182 -0.940 236 H GLY 28 HN GLY 28 11.193 -3.629 -1.287 237 HA2 GLY 28 HA2 GLY 28 13.354 -4.452 -1.361 238 HA3 GLY 28 HA1 GLY 28 13.951 -2.802 -1.350 239 H GLU 29 HN GLU 29 13.485 -1.662 0.832 240 HA GLU 29 HA GLU 29 14.966 -3.109 2.790 241 HB2 GLU 29 HB2 GLU 29 14.693 -1.062 4.159 242 HB3 GLU 29 HB1 GLU 29 15.288 -0.724 2.541 243 HG2 GLU 29 HG2 GLU 29 12.876 -0.225 1.927 244 HG3 GLU 29 HG1 GLU 29 12.553 -0.240 3.660 245 H LYS 30 HN LYS 30 11.682 -2.941 2.065 246 HA LYS 30 HA LYS 30 11.044 -4.379 4.516 247 HB2 LYS 30 HB2 LYS 30 10.472 -2.011 4.958 248 HB3 LYS 30 HB1 LYS 30 9.429 -2.009 3.546 249 HG2 LYS 30 HG2 LYS 30 8.004 -3.693 4.586 250 HG3 LYS 30 HG1 LYS 30 9.058 -3.707 6.002 251 HD2 LYS 30 HD2 LYS 30 8.557 -1.354 6.412 252 HD3 LYS 30 HD1 LYS 30 7.529 -1.312 4.976 253 HE2 LYS 30 HE2 LYS 30 7.082 -3.060 7.390 254 HE3 LYS 30 HE1 LYS 30 6.241 -1.547 7.062 255 HZ1 LYS 30 HZ1 LYS 30 5.349 -2.522 5.040 256 HZ2 LYS 30 HZ2 LYS 30 4.927 -3.453 6.389 257 HZ3 LYS 30 HZ3 LYS 30 6.159 -3.971 5.358 258 HN1 NH2 31 HN1 NH2 31 10.797 -6.225 3.347 259 HN2 NH2 31 HN2 NH2 31 9.573 -6.461 2.151 Start of MODEL 3 1 H2 PRO 1 HT1 PRO 1 -11.050 0.002 4.980 2 H3 PRO 1 HT2 PRO 1 -11.699 -1.268 4.188 3 HA PRO 1 HA PRO 1 -10.336 -1.167 2.585 4 HB2 PRO 1 HB2 PRO 1 -9.774 1.516 1.979 5 HB3 PRO 1 HB1 PRO 1 -10.915 0.460 1.126 6 HG2 PRO 1 HG2 PRO 1 -11.416 2.458 3.271 7 HG3 PRO 1 HG1 PRO 1 -12.441 2.005 1.898 8 HD2 PRO 1 HD2 PRO 1 -13.023 1.166 4.364 9 HD3 PRO 1 HD1 PRO 1 -13.248 0.098 2.969 10 H PHE 2 HN PHE 2 -8.056 -0.276 2.097 11 HA PHE 2 HA PHE 2 -6.731 0.475 4.621 12 HB2 PHE 2 HB2 PHE 2 -5.630 -1.366 2.480 13 HB3 PHE 2 HB1 PHE 2 -4.850 -0.945 4.001 14 HD1 PHE 2 HD1 PHE 2 -7.344 -3.017 2.378 15 HD2 PHE 2 HD2 PHE 2 -5.696 -1.844 6.122 16 HE1 PHE 2 HE1 PHE 2 -8.416 -4.953 3.456 17 HE2 PHE 2 HE2 PHE 2 -6.759 -3.779 7.201 18 HZ PHE 2 HZ PHE 2 -8.107 -5.341 5.871 19 HE3 9KK 3 HE3 MEB 3 -4.842 9.194 3.404 20 HE2 9KK 3 HE2 MEB 3 -3.377 8.314 2.968 21 HE1 9KK 3 HE1 MEB 3 -4.749 8.351 1.859 22 HD2 9KK 3 HD1 MEB 3 -4.694 7.047 4.579 23 HD3 9KK 3 HD2 MEB 3 -6.088 7.106 3.488 24 HG2 9KK 3 HG1 MEB 3 -4.828 5.871 1.796 25 HG3 9KK 3 HG2 MEB 3 -3.422 5.834 2.861 26 HB2 9KK 3 HB1 MEB 3 -4.655 4.521 4.481 27 HB3 9KK 3 HB2 MEB 3 -6.096 4.598 3.477 28 HA 9KK 3 HA MEB 3 -4.924 3.330 1.709 29 HM1 9KK 3 HM1 MEB 3 -4.988 1.091 5.228 30 HM3 9KK 3 HM3 MEB 3 -4.267 2.698 5.250 31 HM2 9KK 3 HM2 MEB 3 -6.016 2.517 5.381 32 H CYS 4 HN CYS 4 -3.023 3.883 0.862 33 HA CYS 4 HA CYS 4 -0.647 2.630 1.548 34 HB2 CYS 4 HB2 CYS 4 -0.749 3.431 -0.634 35 HB3 CYS 4 HB1 CYS 4 -1.329 5.017 -0.129 36 H THR 5 HN THR 5 -1.702 5.932 2.249 37 HA THR 5 HA THR 5 -1.313 7.324 3.979 38 HB THR 5 HB THR 5 0.249 5.127 5.348 39 HG1 THR 5 HG1 THR 5 -1.604 4.068 5.168 40 HG21 THR 5 HG21 THR 5 -1.437 7.407 6.403 41 HG22 THR 5 HG22 THR 5 0.326 7.329 6.426 42 HG23 THR 5 HG23 THR 5 -0.618 6.191 7.388 43 H TRP 6 HN TRP 6 0.844 6.462 1.810 44 HA TRP 6 HA TRP 6 3.219 7.638 2.932 45 HB2 TRP 6 HB2 TRP 6 3.161 5.918 1.050 46 HB3 TRP 6 HB1 TRP 6 2.621 7.223 0.007 47 HD1 TRP 6 HD1 TRP 6 4.414 9.169 -0.544 48 HE1 TRP 6 HE1 TRP 6 6.991 9.146 -0.501 49 HE3 TRP 6 HE3 TRP 6 5.132 4.970 2.268 50 HZ2 TRP 6 HZ2 TRP 6 9.051 7.546 0.585 51 HZ3 TRP 6 HZ3 TRP 6 7.430 4.260 2.769 52 HH2 TRP 6 HH2 TRP 6 9.346 5.519 1.944 53 H AIB 7 HN AIB 7 3.905 9.684 2.725 54 HB11 AIB 7 HB11 AIB 7 4.983 11.912 2.185 55 HB12 AIB 7 HB12 AIB 7 4.225 11.883 3.777 56 HB13 AIB 7 HB13 AIB 7 3.943 13.243 2.692 57 HB21 AIB 7 HB21 AIB 7 0.810 11.360 2.609 58 HB22 AIB 7 HB22 AIB 7 1.551 12.929 2.930 59 HB23 AIB 7 HB23 AIB 7 1.849 11.574 4.018 60 H GLY 8 HN GLY 8 0.812 12.395 1.009 61 HA2 GLY 8 HA2 GLY 8 0.490 13.621 -0.930 62 HA3 GLY 8 HA1 GLY 8 2.198 13.440 -1.297 63 H CYS 9 HN CYS 9 0.886 10.429 -0.601 64 HA CYS 9 HA CYS 9 0.933 9.760 -3.428 65 HB2 CYS 9 HB2 CYS 9 2.060 8.360 -1.664 66 HB3 CYS 9 HB1 CYS 9 0.461 7.903 -1.090 67 H GLY 10 HN GLY 10 -1.335 9.073 -0.743 68 HA2 GLY 10 HA2 GLY 10 -3.631 9.096 -0.693 69 HA3 GLY 10 HA1 GLY 10 -3.578 10.064 -2.155 70 H LYS 11 HN LYS 11 -2.981 6.706 -1.142 71 HA LYS 11 HA LYS 11 -4.613 5.833 -3.414 72 HB2 LYS 11 HB2 LYS 11 -1.965 4.650 -2.552 73 HB3 LYS 11 HB1 LYS 11 -3.043 3.917 -3.731 74 HG2 LYS 11 HG2 LYS 11 -1.895 6.675 -4.059 75 HG3 LYS 11 HG1 LYS 11 -1.103 5.220 -4.667 76 HD2 LYS 11 HD2 LYS 11 -2.974 4.729 -6.088 77 HD3 LYS 11 HD1 LYS 11 -3.915 6.037 -5.378 78 HE2 LYS 11 HE2 LYS 11 -1.351 6.412 -6.918 79 HE3 LYS 11 HE1 LYS 11 -2.964 6.583 -7.605 80 HZ1 LYS 11 HZ1 LYS 11 -3.379 8.343 -5.929 81 HZ2 LYS 11 HZ2 LYS 11 -2.159 8.730 -7.031 82 HZ3 LYS 11 HZ3 LYS 11 -1.753 8.246 -5.463 83 HA MMO 12 HA MER 12 -5.910 2.936 -0.238 84 HCB1 MMO 12 HB1 MER 12 -8.387 3.288 -0.103 85 HCB2 MMO 12 HB2 MER 12 -8.282 4.274 -1.554 86 HCG1 MMO 12 HG1 MER 12 -6.792 5.827 -0.372 87 HCG2 MMO 12 HG2 MER 12 -6.952 4.846 1.086 88 HCD1 MMO 12 HD1 MER 12 -8.449 6.767 1.158 89 HCD2 MMO 12 HD2 MER 12 -9.352 5.254 1.111 90 HH21 MMO 12 HH11 MER 12 -10.171 7.741 1.363 91 HH22 MMO 12 HH12 MER 12 -11.316 8.726 0.513 92 HH11 MMO 12 HH21 MER 12 -11.642 8.434 -1.741 93 HC1 MMO 12 HM1 MER 12 -6.629 5.504 -3.313 94 HC2 MMO 12 HM2 MER 12 -7.256 3.865 -3.484 95 HC3 MMO 12 HM3 MER 12 -5.651 4.264 -4.096 96 HE MMO 12 HE MER 12 -9.244 5.929 -1.491 97 HH12 MMO 12 HH22 MER 12 -10.755 7.214 -2.600 98 H PHE 13 HN PHE 13 -6.345 0.839 -0.164 99 HA PHE 13 HA PHE 13 -7.373 -0.468 -2.598 100 HB2 PHE 13 HB2 PHE 13 -5.090 -1.379 -0.830 101 HB3 PHE 13 HB1 PHE 13 -5.741 -2.290 -2.186 102 HD1 PHE 13 HD1 PHE 13 -5.092 -1.817 -4.401 103 HD2 PHE 13 HD2 PHE 13 -3.942 0.788 -1.242 104 HE1 PHE 13 HE1 PHE 13 -3.542 -0.673 -5.921 105 HE2 PHE 13 HE2 PHE 13 -2.381 1.937 -2.758 106 HZ PHE 13 HZ PHE 13 -2.210 1.258 -5.093 107 H THR 14 HN THR 14 -8.500 -2.457 -2.247 108 HA THR 14 HA THR 14 -9.839 -2.461 0.345 109 HB THR 14 HB THR 14 -11.208 -2.394 -1.729 110 HG1 THR 14 HG1 THR 14 -11.466 -4.629 0.016 111 HG21 THR 14 HG21 THR 14 -10.193 -5.207 -2.149 112 HG22 THR 14 HG22 THR 14 -9.788 -3.811 -3.147 113 HG23 THR 14 HG23 THR 14 -11.449 -4.406 -3.094 114 H ARG 15 HN ARG 15 -7.199 -3.917 -0.855 115 HA ARG 15 HA ARG 15 -7.558 -6.227 0.918 116 HB2 ARG 15 HB2 ARG 15 -6.349 -6.217 -1.847 117 HB3 ARG 15 HB1 ARG 15 -6.077 -7.514 -0.692 118 HG2 ARG 15 HG2 ARG 15 -8.383 -8.092 -0.678 119 HG3 ARG 15 HG1 ARG 15 -8.808 -6.652 -1.603 120 HD2 ARG 15 HD2 ARG 15 -8.814 -8.653 -3.008 121 HD3 ARG 15 HD1 ARG 15 -7.577 -7.510 -3.523 122 HE ARG 15 HE ARG 15 -6.491 -9.404 -1.722 123 HH11 ARG 15 HH11 ARG 15 -7.646 -9.115 -5.012 124 HH12 ARG 15 HH12 ARG 15 -6.573 -10.332 -5.627 125 HH21 ARG 15 HH21 ARG 15 -5.078 -10.995 -2.527 126 HH22 ARG 15 HH22 ARG 15 -5.110 -11.400 -4.215 127 H SER 16 HN SER 16 -6.101 -6.255 2.456 128 HA SER 16 HA SER 16 -4.162 -4.243 2.712 129 HB2 SER 16 HB2 SER 16 -3.400 -5.671 4.688 130 HB3 SER 16 HB1 SER 16 -5.084 -5.141 4.704 131 HG SER 16 HG SER 16 -4.012 -7.686 4.409 132 HG3 B3D 17 HG2 B3D 17 -1.624 -8.953 2.670 133 HG2 B3D 17 HG1 B3D 17 -2.543 -9.771 1.415 134 HB B3D 17 HB B3D 17 -1.147 -7.048 0.999 135 H B3D 17 HN B3D 17 -3.964 -7.580 1.655 136 HA1 B3D 17 HA1 B3D 17 -1.896 -8.978 -0.811 137 HA2 B3D 17 HA2 B3D 17 -3.406 -8.095 -0.641 138 H GLU 18 HN GLU 18 -3.704 -6.388 -1.809 139 HA GLU 18 HA GLU 18 -1.675 -5.611 -3.684 140 HB2 GLU 18 HB2 GLU 18 -4.508 -4.643 -3.274 141 HB3 GLU 18 HB1 GLU 18 -3.468 -4.151 -4.604 142 HG2 GLU 18 HG2 GLU 18 -4.348 -6.972 -4.037 143 HG3 GLU 18 HG1 GLU 18 -5.054 -5.902 -5.244 144 H LEU 19 HN LEU 19 -3.019 -4.355 -0.737 145 HA LEU 19 HA LEU 19 -2.093 -1.694 -1.032 146 HB2 LEU 19 HB2 LEU 19 -3.849 -2.347 0.545 147 HB3 LEU 19 HB1 LEU 19 -2.704 -3.312 1.441 148 HG LEU 19 HG LEU 19 -3.430 -0.968 2.317 149 HD11 LEU 19 HD11 LEU 19 -1.301 -0.714 3.449 150 HD12 LEU 19 HD12 LEU 19 -0.537 -1.799 2.289 151 HD13 LEU 19 HD13 LEU 19 -1.780 -2.407 3.382 152 HD21 LEU 19 HD21 LEU 19 -1.219 -0.197 0.418 153 HD22 LEU 19 HD22 LEU 19 -1.943 0.842 1.645 154 HD23 LEU 19 HD23 LEU 19 -2.911 0.275 0.289 155 H GLN 20 HN GLN 20 -0.778 -4.482 0.753 156 HA GLN 20 HA GLN 20 1.645 -3.178 1.425 157 HB2 GLN 20 HB2 GLN 20 0.734 -5.138 2.649 158 HB3 GLN 20 HB1 GLN 20 1.118 -6.144 1.260 159 HG2 GLN 20 HG2 GLN 20 3.489 -5.536 1.506 160 HG3 GLN 20 HG1 GLN 20 3.080 -4.611 2.946 161 HE21 GLN 20 HE21 GLN 20 2.473 -5.714 4.829 162 HE22 GLN 20 HE22 GLN 20 2.815 -7.396 5.043 163 H HMR 21 HN B3R 21 0.864 -5.624 -1.061 164 HA HMR 21 HB B3R 21 3.455 -4.985 -2.296 165 HB2 HMR 21 HG1 B3R 21 3.176 -7.151 -3.454 166 HB3 HMR 21 HG2 B3R 21 1.475 -7.228 -3.029 167 HG2 HMR 21 HD1 B3R 21 2.641 -8.809 -1.696 168 HG3 HMR 21 HD2 B3R 21 2.132 -7.484 -0.652 169 HD2 HMR 21 HE1 B3R 21 4.371 -6.531 -0.739 170 HD3 HMR 21 HE2 B3R 21 4.889 -7.826 -1.816 171 HE HMR 21 HF B3R 21 3.900 -8.409 0.904 172 HH1 HMR 21 HH11 B3R 21 6.407 -8.624 -1.543 173 HH21 HMR 21 HH21 B3R 21 6.689 -10.446 1.433 174 HH22 HMR 21 HH22 B3R 21 5.185 -9.884 2.095 175 HC1 HMR 21 HA1 B3R 21 1.967 -5.393 -4.517 176 HC2 HMR 21 HA2 B3R 21 0.683 -4.787 -3.480 177 HH2 HMR 21 HH12 B3R 21 7.377 -9.734 -0.628 178 H HIS 22 HN HIS 22 0.584 -2.695 -2.962 179 HA HIS 22 HA HIS 22 1.879 -0.919 -4.777 180 HB2 HIS 22 HB2 HIS 22 -0.413 -0.487 -4.247 181 HB3 HIS 22 HB1 HIS 22 -0.075 -0.473 -2.520 182 HD1 HIS 22 HD1 HIS 22 -0.029 1.737 -5.546 183 HD2 HIS 22 HD2 HIS 22 1.210 1.825 -1.569 184 HE1 HIS 22 HE1 HIS 22 0.644 4.138 -5.046 185 H LYS 23 HN LYS 23 1.871 -1.113 -1.191 186 HA LYS 23 HA LYS 23 3.553 1.029 -0.704 187 HB2 LYS 23 HB2 LYS 23 2.359 -0.150 1.080 188 HB3 LYS 23 HB1 LYS 23 3.384 -1.558 0.853 189 HG2 LYS 23 HG2 LYS 23 4.013 -0.208 2.814 190 HG3 LYS 23 HG1 LYS 23 5.313 -0.356 1.634 191 HD2 LYS 23 HD2 LYS 23 5.148 1.925 2.531 192 HD3 LYS 23 HD1 LYS 23 4.839 1.879 0.795 193 HE2 LYS 23 HE2 LYS 23 3.240 3.351 1.823 194 HE3 LYS 23 HE1 LYS 23 2.398 1.899 1.288 195 HZ1 LYS 23 HZ1 LYS 23 2.435 1.074 3.549 196 HZ2 LYS 23 HZ2 LYS 23 1.702 2.596 3.501 197 HZ3 LYS 23 HZ3 LYS 23 3.287 2.439 4.067 198 H HMR 24 HN B3R 24 4.436 -2.356 -1.260 199 HA HMR 24 HB B3R 24 7.200 -1.453 -1.593 200 HB2 HMR 24 HG1 B3R 24 5.942 -4.263 -1.470 201 HB3 HMR 24 HG2 B3R 24 6.807 -3.473 -0.161 202 HG2 HMR 24 HD1 B3R 24 8.852 -3.506 -1.550 203 HG3 HMR 24 HD2 B3R 24 7.965 -4.422 -2.767 204 HD2 HMR 24 HE1 B3R 24 7.498 -6.144 -1.029 205 HD3 HMR 24 HE2 B3R 24 8.576 -5.264 0.054 206 HE HMR 24 HF B3R 24 9.908 -5.793 -2.367 207 HH1 HMR 24 HH21 B3R 24 11.458 -7.461 -2.503 208 HH21 HMR 24 HH11 B3R 24 8.753 -7.452 0.495 209 HH22 HMR 24 HH12 B3R 24 9.944 -8.706 0.405 210 HC1 HMR 24 HA1 B3R 24 6.810 -3.323 -3.645 211 HC2 HMR 24 HA2 B3R 24 5.333 -2.375 -3.675 212 HH2 HMR 24 HH22 B3R 24 11.482 -8.711 -1.303 213 H THR 25 HN THR 25 5.423 -0.170 -4.105 214 HA THR 25 HA THR 25 7.579 0.425 -5.944 215 HB THR 25 HB THR 25 5.153 0.764 -6.531 216 HG1 THR 25 HG1 THR 25 7.029 1.860 -7.545 217 HG21 THR 25 HG21 THR 25 4.106 2.879 -5.825 218 HG22 THR 25 HG22 THR 25 5.436 3.148 -4.701 219 HG23 THR 25 HG23 THR 25 4.354 1.777 -4.474 220 H HIS 26 HN HIS 26 6.544 1.421 -2.766 221 HA HIS 26 HA HIS 26 8.358 3.717 -2.823 222 HB2 HIS 26 HB2 HIS 26 6.655 2.702 -0.539 223 HB3 HIS 26 HB1 HIS 26 7.559 4.206 -0.564 224 HD1 HIS 26 HD1 HIS 26 6.637 5.882 -2.725 225 HD2 HIS 26 HD2 HIS 26 4.093 3.054 -1.014 226 HE1 HIS 26 HE1 HIS 26 4.248 6.659 -3.196 227 HG B3T 27 HG B3T 27 10.126 -0.301 1.914 228 HOD1 B3T 27 HD1 B3T 27 8.129 -1.199 1.503 229 H1D2 B3T 27 HD21 B3T 27 8.752 2.352 1.491 230 H2D2 B3T 27 HD22 B3T 27 10.454 2.114 1.879 231 H3D2 B3T 27 HD23 B3T 27 9.214 1.676 3.053 232 HB B3T 27 HB B3T 27 10.681 0.795 -0.188 233 HN B3T 27 HN B3T 27 7.801 0.834 -0.827 234 HA B3T 27 HA1 B3T 27 9.549 -1.063 -1.700 235 HAA B3T 27 HA2 B3T 27 9.046 -1.702 -0.142 236 H GLY 28 HN GLY 28 11.025 -2.566 -2.299 237 HA2 GLY 28 HA2 GLY 28 13.104 -3.529 -2.422 238 HA3 GLY 28 HA1 GLY 28 13.633 -2.364 -1.220 239 H GLU 29 HN GLU 29 13.856 -2.986 0.879 240 HA GLU 29 HA GLU 29 13.830 -5.819 1.424 241 HB2 GLU 29 HB2 GLU 29 14.509 -3.467 3.199 242 HB3 GLU 29 HB1 GLU 29 14.745 -5.149 3.631 243 HG2 GLU 29 HG2 GLU 29 16.083 -3.767 1.323 244 HG3 GLU 29 HG1 GLU 29 16.807 -4.031 2.908 245 H LYS 30 HN LYS 30 11.846 -3.049 2.111 246 HA LYS 30 HA LYS 30 10.327 -4.555 4.118 247 HB2 LYS 30 HB2 LYS 30 10.252 -1.622 3.392 248 HB3 LYS 30 HB1 LYS 30 9.252 -2.372 4.626 249 HG2 LYS 30 HG2 LYS 30 11.248 -2.977 5.885 250 HG3 LYS 30 HG1 LYS 30 12.261 -2.241 4.641 251 HD2 LYS 30 HD2 LYS 30 11.268 -0.066 5.091 252 HD3 LYS 30 HD1 LYS 30 10.194 -0.788 6.294 253 HE2 LYS 30 HE2 LYS 30 12.136 -1.458 7.620 254 HE3 LYS 30 HE1 LYS 30 13.206 -0.735 6.421 255 HZ1 LYS 30 HZ1 LYS 30 12.790 0.691 8.373 256 HZ2 LYS 30 HZ2 LYS 30 11.158 0.776 7.943 257 HZ3 LYS 30 HZ3 LYS 30 12.337 1.414 6.915 258 HN1 NH2 31 HN1 NH2 31 9.263 -5.926 2.719 259 HN2 NH2 31 HN2 NH2 31 7.964 -5.385 1.713 Start of MODEL 4 1 H2 PRO 1 HT1 PRO 1 -11.370 1.142 4.365 2 H3 PRO 1 HT2 PRO 1 -12.286 -0.104 3.856 3 HA PRO 1 HA PRO 1 -10.880 -0.724 2.423 4 HB2 PRO 1 HB2 PRO 1 -10.129 1.942 1.367 5 HB3 PRO 1 HB1 PRO 1 -10.588 0.467 0.496 6 HG2 PRO 1 HG2 PRO 1 -12.292 2.512 0.773 7 HG3 PRO 1 HG1 PRO 1 -12.846 0.829 0.809 8 HD2 PRO 1 HD2 PRO 1 -12.462 2.751 3.066 9 HD3 PRO 1 HD1 PRO 1 -13.709 1.517 2.844 10 H PHE 2 HN PHE 2 -8.533 -0.729 2.022 11 HA PHE 2 HA PHE 2 -7.139 0.096 4.429 12 HB2 PHE 2 HB2 PHE 2 -6.253 -1.553 2.049 13 HB3 PHE 2 HB1 PHE 2 -5.258 -1.234 3.467 14 HD1 PHE 2 HD1 PHE 2 -8.033 -3.134 2.114 15 HD2 PHE 2 HD2 PHE 2 -5.823 -2.229 5.633 16 HE1 PHE 2 HE1 PHE 2 -9.013 -5.093 3.230 17 HE2 PHE 2 HE2 PHE 2 -6.798 -4.189 6.754 18 HZ PHE 2 HZ PHE 2 -8.374 -5.622 5.570 19 HE3 9KK 3 HE3 MEB 3 -6.724 7.159 3.101 20 HE2 9KK 3 HE2 MEB 3 -6.782 7.827 4.732 21 HE1 9KK 3 HE1 MEB 3 -5.404 6.849 4.228 22 HD2 9KK 3 HD1 MEB 3 -6.898 5.550 5.648 23 HD3 9KK 3 HD2 MEB 3 -8.247 5.895 4.558 24 HG2 9KK 3 HG1 MEB 3 -7.373 3.679 4.090 25 HG3 9KK 3 HG2 MEB 3 -7.024 4.756 2.740 26 HB2 9KK 3 HB1 MEB 3 -4.755 5.094 3.622 27 HB3 9KK 3 HB2 MEB 3 -5.107 3.959 4.917 28 HA 9KK 3 HA MEB 3 -5.178 3.252 1.976 29 HM1 9KK 3 HM1 MEB 3 -4.532 2.040 5.369 30 HM3 9KK 3 HM3 MEB 3 -6.274 1.810 5.510 31 HM2 9KK 3 HM2 MEB 3 -5.238 0.457 5.055 32 H CYS 4 HN CYS 4 -3.228 3.956 1.305 33 HA CYS 4 HA CYS 4 -0.861 2.690 2.261 34 HB2 CYS 4 HB2 CYS 4 -0.988 3.329 -0.076 35 HB3 CYS 4 HB1 CYS 4 -1.258 5.014 0.363 36 H THR 5 HN THR 5 -1.908 6.101 2.268 37 HA THR 5 HA THR 5 -1.447 7.835 3.658 38 HB THR 5 HB THR 5 -0.944 5.863 5.872 39 HG1 THR 5 HG1 THR 5 -3.465 6.192 5.929 40 HG21 THR 5 HG21 THR 5 -2.151 7.519 7.204 41 HG22 THR 5 HG22 THR 5 -2.435 8.493 5.761 42 HG23 THR 5 HG23 THR 5 -0.793 8.270 6.367 43 H TRP 6 HN TRP 6 0.712 6.840 2.153 44 HA TRP 6 HA TRP 6 3.062 7.122 3.858 45 HB2 TRP 6 HB2 TRP 6 2.929 5.509 1.890 46 HB3 TRP 6 HB1 TRP 6 2.925 6.910 0.844 47 HD1 TRP 6 HD1 TRP 6 5.230 8.386 0.785 48 HE1 TRP 6 HE1 TRP 6 7.670 7.649 1.147 49 HE3 TRP 6 HE3 TRP 6 4.392 3.925 3.128 50 HZ2 TRP 6 HZ2 TRP 6 9.051 5.456 2.259 51 HZ3 TRP 6 HZ3 TRP 6 6.327 2.566 3.798 52 HH2 TRP 6 HH2 TRP 6 8.605 3.315 3.371 53 H AIB 7 HN AIB 7 4.643 8.830 3.280 54 HB11 AIB 7 HB11 AIB 7 5.909 12.123 2.758 55 HB12 AIB 7 HB12 AIB 7 6.285 10.479 2.247 56 HB13 AIB 7 HB13 AIB 7 5.940 10.817 3.942 57 HB21 AIB 7 HB21 AIB 7 2.386 11.446 3.565 58 HB22 AIB 7 HB22 AIB 7 3.602 12.714 3.437 59 HB23 AIB 7 HB23 AIB 7 3.765 11.456 4.662 60 H GLY 8 HN GLY 8 2.211 12.137 1.801 61 HA2 GLY 8 HA2 GLY 8 1.723 13.200 -0.199 62 HA3 GLY 8 HA1 GLY 8 3.262 12.642 -0.839 63 H CYS 9 HN CYS 9 1.345 10.178 0.545 64 HA CYS 9 HA CYS 9 0.163 9.474 -2.032 65 HB2 CYS 9 HB2 CYS 9 2.442 8.489 -1.939 66 HB3 CYS 9 HB1 CYS 9 1.970 7.627 -0.487 67 H GLY 10 HN GLY 10 -1.880 9.779 -1.078 68 HA2 GLY 10 HA2 GLY 10 -2.570 8.060 1.202 69 HA3 GLY 10 HA1 GLY 10 -3.527 9.404 0.599 70 H LYS 11 HN LYS 11 -2.111 6.679 -1.136 71 HA LYS 11 HA LYS 11 -4.363 6.227 -2.755 72 HB2 LYS 11 HB2 LYS 11 -2.007 4.458 -2.091 73 HB3 LYS 11 HB1 LYS 11 -3.181 4.093 -3.345 74 HG2 LYS 11 HG2 LYS 11 -1.596 6.639 -3.338 75 HG3 LYS 11 HG1 LYS 11 -0.987 5.149 -4.062 76 HD2 LYS 11 HD2 LYS 11 -2.970 5.066 -5.509 77 HD3 LYS 11 HD1 LYS 11 -3.537 6.582 -4.804 78 HE2 LYS 11 HE2 LYS 11 -1.651 7.769 -5.675 79 HE3 LYS 11 HE1 LYS 11 -0.886 6.271 -6.198 80 HZ1 LYS 11 HZ1 LYS 11 -1.907 7.414 -8.046 81 HZ2 LYS 11 HZ2 LYS 11 -3.411 7.395 -7.278 82 HZ3 LYS 11 HZ3 LYS 11 -2.694 5.942 -7.768 83 HA MMO 12 HA MER 12 -6.211 3.074 -0.128 84 HCB1 MMO 12 HB1 MER 12 -8.669 3.328 -0.523 85 HCB2 MMO 12 HB2 MER 12 -8.300 4.349 -1.905 86 HCG1 MMO 12 HG1 MER 12 -7.229 5.970 -0.457 87 HCG2 MMO 12 HG2 MER 12 -7.506 4.929 0.938 88 HCD1 MMO 12 HD1 MER 12 -9.184 6.667 0.879 89 HCD2 MMO 12 HD2 MER 12 -9.932 5.102 0.556 90 HH21 MMO 12 HH11 MER 12 -11.689 6.091 0.572 91 HH22 MMO 12 HH12 MER 12 -12.954 6.654 -0.473 92 HH11 MMO 12 HH21 MER 12 -12.471 7.321 -2.611 93 HC1 MMO 12 HM1 MER 12 -5.268 4.675 -3.815 94 HC2 MMO 12 HM2 MER 12 -6.448 5.778 -3.104 95 HC3 MMO 12 HM3 MER 12 -6.924 4.138 -3.544 96 HE MMO 12 HE MER 12 -9.174 6.524 -1.824 97 HH12 MMO 12 HH22 MER 12 -10.835 7.276 -3.196 98 H PHE 13 HN PHE 13 -6.812 0.981 -0.159 99 HA PHE 13 HA PHE 13 -7.214 -0.322 -2.756 100 HB2 PHE 13 HB2 PHE 13 -5.176 -1.122 -0.669 101 HB3 PHE 13 HB1 PHE 13 -5.596 -2.091 -2.079 102 HD1 PHE 13 HD1 PHE 13 -4.838 -1.496 -4.262 103 HD2 PHE 13 HD2 PHE 13 -3.955 0.972 -0.911 104 HE1 PHE 13 HE1 PHE 13 -3.152 -0.309 -5.592 105 HE2 PHE 13 HE2 PHE 13 -2.258 2.165 -2.235 106 HZ PHE 13 HZ PHE 13 -1.941 1.635 -4.583 107 H THR 14 HN THR 14 -7.873 -2.621 -2.484 108 HA THR 14 HA THR 14 -10.047 -2.647 -0.564 109 HB THR 14 HB THR 14 -9.450 -4.634 -2.765 110 HG1 THR 14 HG1 THR 14 -9.772 -2.673 -3.756 111 HG21 THR 14 HG21 THR 14 -11.018 -5.464 -1.076 112 HG22 THR 14 HG22 THR 14 -11.850 -5.143 -2.598 113 HG23 THR 14 HG23 THR 14 -11.995 -4.007 -1.257 114 H ARG 15 HN ARG 15 -7.075 -4.418 -1.208 115 HA ARG 15 HA ARG 15 -7.610 -6.009 1.216 116 HB2 ARG 15 HB2 ARG 15 -6.050 -6.762 -1.249 117 HB3 ARG 15 HB1 ARG 15 -6.066 -7.706 0.229 118 HG2 ARG 15 HG2 ARG 15 -8.461 -8.058 -0.004 119 HG3 ARG 15 HG1 ARG 15 -8.465 -7.089 -1.481 120 HD2 ARG 15 HD2 ARG 15 -6.949 -8.672 -2.533 121 HD3 ARG 15 HD1 ARG 15 -6.889 -9.622 -1.052 122 HE ARG 15 HE ARG 15 -9.561 -9.393 -1.864 123 HH11 ARG 15 HH11 ARG 15 -6.566 -10.881 -2.882 124 HH12 ARG 15 HH12 ARG 15 -7.344 -12.204 -3.688 125 HH21 ARG 15 HH21 ARG 15 -10.596 -11.139 -2.922 126 HH22 ARG 15 HH22 ARG 15 -9.637 -12.348 -3.715 127 H SER 16 HN SER 16 -6.008 -6.274 2.689 128 HA SER 16 HA SER 16 -4.171 -4.153 2.978 129 HB2 SER 16 HB2 SER 16 -3.339 -5.551 4.928 130 HB3 SER 16 HB1 SER 16 -5.056 -5.154 4.950 131 HG SER 16 HG SER 16 -3.899 -7.564 4.959 132 HG3 B3D 17 HG2 B3D 17 -1.354 -8.566 2.858 133 HG2 B3D 17 HG1 B3D 17 -2.136 -9.550 1.629 134 HB B3D 17 HB B3D 17 -1.094 -6.703 1.061 135 H B3D 17 HN B3D 17 -3.847 -7.433 1.778 136 HA1 B3D 17 HA1 B3D 17 -1.688 -8.788 -0.616 137 HA2 B3D 17 HA2 B3D 17 -3.292 -8.096 -0.405 138 H GLU 18 HN GLU 18 -3.852 -6.445 -1.575 139 HA GLU 18 HA GLU 18 -2.251 -5.462 -3.666 140 HB2 GLU 18 HB2 GLU 18 -4.729 -4.201 -2.485 141 HB3 GLU 18 HB1 GLU 18 -4.085 -3.931 -4.098 142 HG2 GLU 18 HG2 GLU 18 -4.597 -6.204 -4.724 143 HG3 GLU 18 HG1 GLU 18 -5.124 -6.564 -3.083 144 H LEU 19 HN LEU 19 -3.153 -4.147 -0.509 145 HA LEU 19 HA LEU 19 -1.999 -1.608 -0.863 146 HB2 LEU 19 HB2 LEU 19 -3.677 -2.168 0.851 147 HB3 LEU 19 HB1 LEU 19 -2.504 -3.169 1.673 148 HG LEU 19 HG LEU 19 -3.017 -0.827 2.610 149 HD11 LEU 19 HD11 LEU 19 -1.223 -2.214 3.453 150 HD12 LEU 19 HD12 LEU 19 -0.710 -0.529 3.363 151 HD13 LEU 19 HD13 LEU 19 -0.170 -1.682 2.142 152 HD21 LEU 19 HD21 LEU 19 -2.820 0.376 0.500 153 HD22 LEU 19 HD22 LEU 19 -1.116 -0.067 0.402 154 HD23 LEU 19 HD23 LEU 19 -1.684 0.979 1.700 155 H GLN 20 HN GLN 20 -0.751 -4.449 0.906 156 HA GLN 20 HA GLN 20 1.742 -3.288 1.496 157 HB2 GLN 20 HB2 GLN 20 0.783 -5.254 2.681 158 HB3 GLN 20 HB1 GLN 20 1.108 -6.232 1.257 159 HG2 GLN 20 HG2 GLN 20 2.907 -6.708 2.600 160 HG3 GLN 20 HG1 GLN 20 3.544 -5.444 1.554 161 HE21 GLN 20 HE21 GLN 20 1.969 -3.388 3.079 162 HE22 GLN 20 HE22 GLN 20 2.873 -3.140 4.529 163 H HMR 21 HN B3R 21 0.869 -5.638 -1.063 164 HA HMR 21 HB B3R 21 3.387 -4.809 -2.337 165 HB2 HMR 21 HG1 B3R 21 3.292 -7.064 -3.477 166 HB3 HMR 21 HG2 B3R 21 1.762 -7.405 -2.680 167 HG2 HMR 21 HD1 B3R 21 2.858 -7.357 -0.514 168 HG3 HMR 21 HD2 B3R 21 4.393 -6.964 -1.289 169 HD2 HMR 21 HE1 B3R 21 4.366 -9.093 -2.465 170 HD3 HMR 21 HE2 B3R 21 2.813 -9.490 -1.730 171 HE HMR 21 HF B3R 21 4.237 -9.119 0.445 172 HH1 HMR 21 HH11 B3R 21 5.141 -10.800 -2.491 173 HH21 HMR 21 HH21 B3R 21 6.552 -11.711 0.586 174 HH22 HMR 21 HH22 B3R 21 5.704 -10.504 1.498 175 HC1 HMR 21 HA1 B3R 21 1.861 -5.595 -4.475 176 HC2 HMR 21 HA2 B3R 21 0.607 -4.937 -3.425 177 HH2 HMR 21 HH12 B3R 21 6.233 -11.878 -1.683 178 H HIS 22 HN HIS 22 0.612 -2.816 -2.882 179 HA HIS 22 HA HIS 22 1.800 -1.050 -4.793 180 HB2 HIS 22 HB2 HIS 22 -0.403 -0.508 -4.142 181 HB3 HIS 22 HB1 HIS 22 -0.024 -0.667 -2.432 182 HD1 HIS 22 HD1 HIS 22 0.272 1.767 -5.312 183 HD2 HIS 22 HD2 HIS 22 1.135 1.531 -1.238 184 HE1 HIS 22 HE1 HIS 22 0.922 4.113 -4.564 185 H LYS 23 HN LYS 23 2.039 -1.349 -1.229 186 HA LYS 23 HA LYS 23 3.819 0.665 -0.688 187 HB2 LYS 23 HB2 LYS 23 3.650 -2.079 0.556 188 HB3 LYS 23 HB1 LYS 23 4.689 -0.807 1.180 189 HG2 LYS 23 HG2 LYS 23 1.708 -0.540 0.879 190 HG3 LYS 23 HG1 LYS 23 2.514 -1.053 2.363 191 HD2 LYS 23 HD2 LYS 23 3.817 1.086 2.291 192 HD3 LYS 23 HD1 LYS 23 2.793 1.592 0.946 193 HE2 LYS 23 HE2 LYS 23 0.834 1.505 2.314 194 HE3 LYS 23 HE1 LYS 23 1.733 0.774 3.641 195 HZ1 LYS 23 HZ1 LYS 23 3.012 2.805 3.858 196 HZ2 LYS 23 HZ2 LYS 23 1.359 3.132 4.010 197 HZ3 LYS 23 HZ3 LYS 23 2.165 3.509 2.571 198 H HMR 24 HN B3R 24 4.623 -2.648 -1.631 199 HA HMR 24 HB B3R 24 7.384 -1.808 -2.012 200 HB2 HMR 24 HG1 B3R 24 5.942 -4.495 -2.438 201 HB3 HMR 24 HG2 B3R 24 6.833 -4.046 -0.994 202 HG2 HMR 24 HD1 B3R 24 8.900 -3.955 -2.342 203 HG3 HMR 24 HD2 B3R 24 7.975 -4.532 -3.731 204 HD2 HMR 24 HE1 B3R 24 7.331 -6.523 -2.418 205 HD3 HMR 24 HE2 B3R 24 8.372 -5.962 -1.112 206 HE HMR 24 HF B3R 24 9.906 -6.089 -3.440 207 HH1 HMR 24 HH21 B3R 24 11.305 -7.860 -3.831 208 HH21 HMR 24 HH11 B3R 24 8.219 -8.237 -1.250 209 HH22 HMR 24 HH12 B3R 24 9.278 -9.580 -1.540 210 HC1 HMR 24 HA1 B3R 24 6.868 -3.185 -4.383 211 HC2 HMR 24 HA2 B3R 24 5.408 -2.232 -4.179 212 HH2 HMR 24 HH22 B3R 24 11.032 -9.362 -3.008 213 H THR 25 HN THR 25 5.472 -0.034 -4.354 214 HA THR 25 HA THR 25 7.604 0.887 -6.058 215 HB THR 25 HB THR 25 5.286 1.417 -6.639 216 HG1 THR 25 HG1 THR 25 6.971 2.865 -7.287 217 HG21 THR 25 HG21 THR 25 4.040 3.128 -5.385 218 HG22 THR 25 HG22 THR 25 5.295 3.119 -4.147 219 HG23 THR 25 HG23 THR 25 4.318 1.677 -4.422 220 H HIS 26 HN HIS 26 6.523 1.487 -2.764 221 HA HIS 26 HA HIS 26 8.307 3.746 -2.440 222 HB2 HIS 26 HB2 HIS 26 6.728 2.203 -0.369 223 HB3 HIS 26 HB1 HIS 26 7.617 3.690 -0.068 224 HD1 HIS 26 HD1 HIS 26 6.654 5.798 -1.748 225 HD2 HIS 26 HD2 HIS 26 4.143 2.615 -0.784 226 HE1 HIS 26 HE1 HIS 26 4.268 6.617 -2.100 227 HG B3T 27 HG B3T 27 10.496 -1.369 0.943 228 HOD1 B3T 27 HD1 B3T 27 8.775 -2.489 0.408 229 H1D2 B3T 27 HD21 B3T 27 10.302 0.882 1.870 230 H2D2 B3T 27 HD22 B3T 27 9.145 -0.206 2.635 231 H3D2 B3T 27 HD23 B3T 27 8.602 0.936 1.406 232 HB B3T 27 HB B3T 27 10.917 0.535 -0.507 233 HN B3T 27 HN B3T 27 8.068 0.421 -1.252 234 HA B3T 27 HA1 B3T 27 10.118 -0.741 -2.722 235 HAA B3T 27 HA2 B3T 27 9.807 -2.015 -1.550 236 H GLY 28 HN GLY 28 11.515 -2.909 -3.147 237 HA2 GLY 28 HA2 GLY 28 13.733 -3.394 -3.632 238 HA3 GLY 28 HA1 GLY 28 14.225 -2.055 -2.608 239 H GLU 29 HN GLU 29 14.291 -2.396 -0.301 240 HA GLU 29 HA GLU 29 15.331 -5.018 0.281 241 HB2 GLU 29 HB2 GLU 29 16.340 -2.871 1.137 242 HB3 GLU 29 HB1 GLU 29 14.950 -2.720 2.202 243 HG2 GLU 29 HG2 GLU 29 16.880 -3.652 3.355 244 HG3 GLU 29 HG1 GLU 29 15.537 -4.794 3.305 245 H LYS 30 HN LYS 30 12.560 -3.075 1.323 246 HA LYS 30 HA LYS 30 11.527 -5.337 2.854 247 HB2 LYS 30 HB2 LYS 30 10.465 -2.527 2.520 248 HB3 LYS 30 HB1 LYS 30 9.735 -3.759 3.532 249 HG2 LYS 30 HG2 LYS 30 11.643 -3.789 4.978 250 HG3 LYS 30 HG1 LYS 30 12.530 -2.709 3.898 251 HD2 LYS 30 HD2 LYS 30 10.869 -0.953 4.303 252 HD3 LYS 30 HD1 LYS 30 9.994 -2.036 5.388 253 HE2 LYS 30 HE2 LYS 30 11.844 -2.091 6.914 254 HE3 LYS 30 HE1 LYS 30 12.851 -1.174 5.795 255 HZ1 LYS 30 HZ1 LYS 30 11.461 0.728 6.079 256 HZ2 LYS 30 HZ2 LYS 30 11.900 0.172 7.616 257 HZ3 LYS 30 HZ3 LYS 30 10.352 -0.140 7.015 258 HN1 NH2 31 HN1 NH2 31 10.932 -6.783 1.315 259 HN2 NH2 31 HN2 NH2 31 9.660 -6.514 0.178 Start of MODEL 5 1 H2 PRO 1 HT1 PRO 1 -11.081 -0.097 5.285 2 H3 PRO 1 HT2 PRO 1 -12.094 -0.994 4.371 3 HA PRO 1 HA PRO 1 -10.568 -1.143 2.942 4 HB2 PRO 1 HB2 PRO 1 -10.239 1.620 2.153 5 HB3 PRO 1 HB1 PRO 1 -11.028 0.300 1.275 6 HG2 PRO 1 HG2 PRO 1 -12.378 2.396 2.384 7 HG3 PRO 1 HG1 PRO 1 -13.086 0.792 2.138 8 HD2 PRO 1 HD2 PRO 1 -11.962 2.005 4.642 9 HD3 PRO 1 HD1 PRO 1 -13.423 1.024 4.429 10 H PHE 2 HN PHE 2 -8.333 -0.533 2.265 11 HA PHE 2 HA PHE 2 -6.834 0.381 4.625 12 HB2 PHE 2 HB2 PHE 2 -5.860 -1.343 2.335 13 HB3 PHE 2 HB1 PHE 2 -4.991 -0.983 3.823 14 HD1 PHE 2 HD1 PHE 2 -7.450 -3.092 2.229 15 HD2 PHE 2 HD2 PHE 2 -5.797 -1.924 5.971 16 HE1 PHE 2 HE1 PHE 2 -8.420 -5.091 3.275 17 HE2 PHE 2 HE2 PHE 2 -6.761 -3.928 7.024 18 HZ PHE 2 HZ PHE 2 -8.076 -5.514 5.675 19 HE3 9KK 3 HE3 MEB 3 -4.107 8.416 3.093 20 HE2 9KK 3 HE2 MEB 3 -5.356 8.408 1.849 21 HE1 9KK 3 HE1 MEB 3 -5.657 9.202 3.394 22 HD2 9KK 3 HD1 MEB 3 -5.521 7.040 4.532 23 HD3 9KK 3 HD2 MEB 3 -6.784 7.042 3.292 24 HG2 9KK 3 HG1 MEB 3 -5.312 5.895 1.743 25 HG3 9KK 3 HG2 MEB 3 -3.989 5.972 2.906 26 HB2 9KK 3 HB1 MEB 3 -5.217 4.556 4.436 27 HB3 9KK 3 HB2 MEB 3 -6.589 4.520 3.339 28 HA 9KK 3 HA MEB 3 -5.237 3.333 1.668 29 HM1 9KK 3 HM1 MEB 3 -6.259 2.338 5.390 30 HM3 9KK 3 HM3 MEB 3 -5.053 1.077 5.144 31 HM2 9KK 3 HM2 MEB 3 -4.559 2.768 5.214 32 H CYS 4 HN CYS 4 -3.342 4.067 0.885 33 HA CYS 4 HA CYS 4 -0.932 2.947 1.752 34 HB2 CYS 4 HB2 CYS 4 -0.980 3.547 -0.503 35 HB3 CYS 4 HB1 CYS 4 -1.610 5.158 -0.162 36 H THR 5 HN THR 5 -2.372 6.077 2.389 37 HA THR 5 HA THR 5 -2.017 7.702 3.889 38 HB THR 5 HB THR 5 -1.051 7.128 6.100 39 HG1 THR 5 HG1 THR 5 -0.127 4.947 4.689 40 HG21 THR 5 HG21 THR 5 -3.414 6.733 5.643 41 HG22 THR 5 HG22 THR 5 -2.769 5.500 6.726 42 HG23 THR 5 HG23 THR 5 -3.034 5.126 5.024 43 H TRP 6 HN TRP 6 0.157 7.069 1.838 44 HA TRP 6 HA TRP 6 2.474 8.266 3.120 45 HB2 TRP 6 HB2 TRP 6 2.522 6.403 1.335 46 HB3 TRP 6 HB1 TRP 6 2.187 7.685 0.184 47 HD1 TRP 6 HD1 TRP 6 4.107 9.718 0.128 48 HE1 TRP 6 HE1 TRP 6 6.665 9.508 0.372 49 HE3 TRP 6 HE3 TRP 6 4.325 5.123 2.346 50 HZ2 TRP 6 HZ2 TRP 6 8.523 7.623 1.368 51 HZ3 TRP 6 HZ3 TRP 6 6.526 4.185 2.910 52 HH2 TRP 6 HH2 TRP 6 8.578 5.407 2.431 53 H AIB 7 HN AIB 7 2.922 10.348 3.067 54 HB11 AIB 7 HB11 AIB 7 3.021 12.649 3.904 55 HB12 AIB 7 HB12 AIB 7 3.009 13.883 2.645 56 HB13 AIB 7 HB13 AIB 7 4.131 12.527 2.539 57 HB21 AIB 7 HB21 AIB 7 0.652 12.365 3.608 58 HB22 AIB 7 HB22 AIB 7 -0.027 11.924 2.043 59 HB23 AIB 7 HB23 AIB 7 0.611 13.547 2.300 60 H GLY 8 HN GLY 8 0.347 12.721 0.354 61 HA2 GLY 8 HA2 GLY 8 0.683 13.900 -1.684 62 HA3 GLY 8 HA1 GLY 8 2.325 13.271 -1.739 63 H CYS 9 HN CYS 9 0.860 10.598 -0.930 64 HA CYS 9 HA CYS 9 0.742 9.703 -3.682 65 HB2 CYS 9 HB2 CYS 9 1.920 8.466 -1.816 66 HB3 CYS 9 HB1 CYS 9 0.327 8.060 -1.186 67 H GLY 10 HN GLY 10 -1.402 9.232 -0.853 68 HA2 GLY 10 HA2 GLY 10 -3.692 9.256 -0.678 69 HA3 GLY 10 HA1 GLY 10 -3.689 10.276 -2.104 70 H LYS 11 HN LYS 11 -3.183 6.857 -1.252 71 HA LYS 11 HA LYS 11 -4.994 6.137 -3.435 72 HB2 LYS 11 HB2 LYS 11 -2.300 4.868 -2.889 73 HB3 LYS 11 HB1 LYS 11 -3.492 4.231 -4.015 74 HG2 LYS 11 HG2 LYS 11 -2.300 6.982 -4.258 75 HG3 LYS 11 HG1 LYS 11 -1.617 5.554 -5.037 76 HD2 LYS 11 HD2 LYS 11 -3.575 5.236 -6.353 77 HD3 LYS 11 HD1 LYS 11 -4.468 6.444 -5.433 78 HE2 LYS 11 HE2 LYS 11 -2.028 7.049 -7.098 79 HE3 LYS 11 HE1 LYS 11 -3.685 7.223 -7.672 80 HZ1 LYS 11 HZ1 LYS 11 -2.828 9.329 -6.897 81 HZ2 LYS 11 HZ2 LYS 11 -2.478 8.678 -5.377 82 HZ3 LYS 11 HZ3 LYS 11 -4.086 8.820 -5.888 83 HA MMO 12 HA MER 12 -6.001 3.080 -0.322 84 HCB1 MMO 12 HB1 MER 12 -8.507 3.110 -0.177 85 HCB2 MMO 12 HB2 MER 12 -8.526 4.163 -1.585 86 HCG1 MMO 12 HG1 MER 12 -7.392 5.896 -0.389 87 HCG2 MMO 12 HG2 MER 12 -7.105 4.824 0.983 88 HCD1 MMO 12 HD1 MER 12 -9.494 4.683 1.403 89 HCD2 MMO 12 HD2 MER 12 -9.815 5.708 0.008 90 HH21 MMO 12 HH11 MER 12 -10.713 5.153 2.662 91 HH22 MMO 12 HH12 MER 12 -11.086 6.159 4.023 92 HH11 MMO 12 HH21 MER 12 -10.016 8.173 4.297 93 HC1 MMO 12 HM1 MER 12 -7.040 5.741 -3.170 94 HC2 MMO 12 HM2 MER 12 -7.603 4.090 -3.426 95 HC3 MMO 12 HM3 MER 12 -6.079 4.621 -4.134 96 HE MMO 12 HE MER 12 -8.331 7.366 1.357 97 HH12 MMO 12 HH22 MER 12 -8.820 8.689 3.150 98 H PHE 13 HN PHE 13 -6.902 1.020 -0.106 99 HA PHE 13 HA PHE 13 -7.403 -0.471 -2.578 100 HB2 PHE 13 HB2 PHE 13 -5.314 -1.182 -0.496 101 HB3 PHE 13 HB1 PHE 13 -5.775 -2.203 -1.855 102 HD1 PHE 13 HD1 PHE 13 -4.926 -1.810 -4.026 103 HD2 PHE 13 HD2 PHE 13 -4.141 0.948 -0.889 104 HE1 PHE 13 HE1 PHE 13 -3.249 -0.692 -5.432 105 HE2 PHE 13 HE2 PHE 13 -2.460 2.073 -2.283 106 HZ PHE 13 HZ PHE 13 -2.017 1.256 -4.564 107 H THR 14 HN THR 14 -8.418 -2.547 -2.180 108 HA THR 14 HA THR 14 -9.931 -2.518 0.333 109 HB THR 14 HB THR 14 -11.331 -2.553 -1.635 110 HG1 THR 14 HG1 THR 14 -11.236 -4.785 0.044 111 HG21 THR 14 HG21 THR 14 -9.752 -3.508 -3.224 112 HG22 THR 14 HG22 THR 14 -11.269 -4.404 -3.242 113 HG23 THR 14 HG23 THR 14 -9.862 -5.070 -2.416 114 H ARG 15 HN ARG 15 -7.276 -3.981 -1.020 115 HA ARG 15 HA ARG 15 -7.496 -6.235 0.853 116 HB2 ARG 15 HB2 ARG 15 -6.239 -6.144 -1.879 117 HB3 ARG 15 HB1 ARG 15 -5.823 -7.385 -0.706 118 HG2 ARG 15 HG2 ARG 15 -8.198 -8.046 -0.621 119 HG3 ARG 15 HG1 ARG 15 -8.542 -6.857 -1.879 120 HD2 ARG 15 HD2 ARG 15 -7.084 -8.011 -3.423 121 HD3 ARG 15 HD1 ARG 15 -6.598 -9.142 -2.163 122 HE ARG 15 HE ARG 15 -9.397 -9.222 -2.474 123 HH11 ARG 15 HH11 ARG 15 -6.461 -10.138 -4.131 124 HH12 ARG 15 HH12 ARG 15 -7.183 -11.479 -4.960 125 HH21 ARG 15 HH21 ARG 15 -10.365 -10.998 -3.554 126 HH22 ARG 15 HH22 ARG 15 -9.407 -11.980 -4.617 127 H SER 16 HN SER 16 -6.029 -6.303 2.392 128 HA SER 16 HA SER 16 -4.118 -4.229 2.688 129 HB2 SER 16 HB2 SER 16 -3.414 -5.529 4.709 130 HB3 SER 16 HB1 SER 16 -5.152 -5.236 4.641 131 HG SER 16 HG SER 16 -3.721 -7.628 4.222 132 HG3 B3D 17 HG2 B3D 17 -2.701 -9.731 1.550 133 HG2 B3D 17 HG1 B3D 17 -1.010 -9.708 1.076 134 HB B3D 17 HB B3D 17 -1.106 -7.126 1.073 135 H B3D 17 HN B3D 17 -3.950 -7.576 1.657 136 HA1 B3D 17 HA1 B3D 17 -1.787 -8.949 -0.823 137 HA2 B3D 17 HA2 B3D 17 -3.346 -8.158 -0.643 138 H GLU 18 HN GLU 18 -3.720 -6.370 -1.677 139 HA GLU 18 HA GLU 18 -1.841 -5.508 -3.633 140 HB2 GLU 18 HB2 GLU 18 -4.548 -4.403 -2.881 141 HB3 GLU 18 HB1 GLU 18 -3.625 -3.935 -4.304 142 HG2 GLU 18 HG2 GLU 18 -4.787 -6.642 -3.701 143 HG3 GLU 18 HG1 GLU 18 -5.308 -5.510 -4.945 144 H LEU 19 HN LEU 19 -3.041 -4.175 -0.594 145 HA LEU 19 HA LEU 19 -1.907 -1.614 -0.887 146 HB2 LEU 19 HB2 LEU 19 -3.632 -2.217 0.778 147 HB3 LEU 19 HB1 LEU 19 -2.455 -3.178 1.639 148 HG LEU 19 HG LEU 19 -3.058 -0.836 2.536 149 HD11 LEU 19 HD11 LEU 19 -0.181 -1.645 2.184 150 HD12 LEU 19 HD12 LEU 19 -1.270 -2.162 3.473 151 HD13 LEU 19 HD13 LEU 19 -0.778 -0.472 3.358 152 HD21 LEU 19 HD21 LEU 19 -1.083 -0.037 0.408 153 HD22 LEU 19 HD22 LEU 19 -1.753 1.004 1.662 154 HD23 LEU 19 HD23 LEU 19 -2.801 0.351 0.408 155 H GLN 20 HN GLN 20 -0.692 -4.551 0.703 156 HA GLN 20 HA GLN 20 1.810 -3.455 1.418 157 HB2 GLN 20 HB2 GLN 20 0.854 -5.476 2.467 158 HB3 GLN 20 HB1 GLN 20 1.094 -6.354 0.965 159 HG2 GLN 20 HG2 GLN 20 3.497 -6.047 1.148 160 HG3 GLN 20 HG1 GLN 20 3.273 -5.125 2.633 161 HE21 GLN 20 HE21 GLN 20 2.708 -6.192 4.522 162 HE22 GLN 20 HE22 GLN 20 2.826 -7.910 4.683 163 H HMR 21 HN B3R 21 0.999 -5.746 -1.218 164 HA HMR 21 HB B3R 21 3.481 -4.838 -2.513 165 HB2 HMR 21 HG1 B3R 21 3.202 -6.966 -3.884 166 HB3 HMR 21 HG2 B3R 21 1.716 -7.315 -3.015 167 HG2 HMR 21 HD1 B3R 21 2.967 -7.543 -0.939 168 HG3 HMR 21 HD2 B3R 21 4.465 -7.186 -1.802 169 HD2 HMR 21 HE1 B3R 21 4.097 -9.170 -3.216 170 HD3 HMR 21 HE2 B3R 21 2.636 -9.535 -2.299 171 HE HMR 21 HF B3R 21 4.865 -9.299 -0.567 172 HH1 HMR 21 HH11 B3R 21 3.414 -11.462 -2.910 173 HH21 HMR 21 HH21 B3R 21 5.447 -12.726 -0.346 174 HH22 HMR 21 HH22 B3R 21 5.786 -11.177 0.351 175 HC1 HMR 21 HA1 B3R 21 1.901 -5.380 -4.675 176 HC2 HMR 21 HA2 B3R 21 0.672 -4.806 -3.553 177 HH2 HMR 21 HH12 B3R 21 4.097 -12.890 -2.202 178 H HIS 22 HN HIS 22 0.776 -2.738 -2.758 179 HA HIS 22 HA HIS 22 1.847 -0.866 -4.661 180 HB2 HIS 22 HB2 HIS 22 -0.413 -0.549 -3.879 181 HB3 HIS 22 HB1 HIS 22 0.128 -0.505 -2.207 182 HD1 HIS 22 HD1 HIS 22 -0.035 1.621 -5.317 183 HD2 HIS 22 HD2 HIS 22 1.240 1.871 -1.357 184 HE1 HIS 22 HE1 HIS 22 0.475 4.078 -4.868 185 H LYS 23 HN LYS 23 2.105 -1.264 -1.107 186 HA LYS 23 HA LYS 23 3.864 0.813 -0.613 187 HB2 LYS 23 HB2 LYS 23 3.641 -1.863 0.764 188 HB3 LYS 23 HB1 LYS 23 4.658 -0.558 1.353 189 HG2 LYS 23 HG2 LYS 23 1.670 -0.443 1.014 190 HG3 LYS 23 HG1 LYS 23 2.537 -0.643 2.537 191 HD2 LYS 23 HD2 LYS 23 3.685 1.557 2.019 192 HD3 LYS 23 HD1 LYS 23 2.510 1.754 0.714 193 HE2 LYS 23 HE2 LYS 23 1.729 2.937 2.665 194 HE3 LYS 23 HE1 LYS 23 0.687 1.544 2.375 195 HZ1 LYS 23 HZ1 LYS 23 1.284 1.839 4.725 196 HZ2 LYS 23 HZ2 LYS 23 2.910 1.596 4.339 197 HZ3 LYS 23 HZ3 LYS 23 1.793 0.348 4.115 198 H HMR 24 HN B3R 24 4.671 -2.561 -1.366 199 HA HMR 24 HB B3R 24 7.434 -1.691 -1.777 200 HB2 HMR 24 HG1 B3R 24 6.126 -4.484 -1.765 201 HB3 HMR 24 HG2 B3R 24 6.958 -3.757 -0.400 202 HG2 HMR 24 HD1 B3R 24 9.050 -3.769 -1.729 203 HG3 HMR 24 HD2 B3R 24 8.188 -4.644 -2.995 204 HD2 HMR 24 HE1 B3R 24 7.654 -6.416 -1.363 205 HD3 HMR 24 HE2 B3R 24 8.615 -5.559 -0.159 206 HE HMR 24 HF B3R 24 10.055 -6.153 -2.578 207 HH1 HMR 24 HH21 B3R 24 11.765 -7.667 -2.445 208 HH21 HMR 24 HH11 B3R 24 9.107 -7.336 0.578 209 HH22 HMR 24 HH12 B3R 24 10.417 -8.464 0.697 210 HC1 HMR 24 HA1 B3R 24 7.038 -3.452 -3.883 211 HC2 HMR 24 HA2 B3R 24 5.507 -2.596 -3.845 212 HH2 HMR 24 HH22 B3R 24 11.934 -8.654 -1.026 213 H THR 25 HN THR 25 5.560 -0.276 -3.945 214 HA THR 25 HA THR 25 7.503 0.525 -5.950 215 HB THR 25 HB THR 25 6.028 2.447 -6.347 216 HG1 THR 25 HG1 THR 25 4.205 1.325 -4.477 217 HG21 THR 25 HG21 THR 25 5.584 0.338 -7.517 218 HG22 THR 25 HG22 THR 25 4.090 1.218 -7.193 219 HG23 THR 25 HG23 THR 25 4.530 -0.171 -6.198 220 H HIS 26 HN HIS 26 6.312 1.679 -2.791 221 HA HIS 26 HA HIS 26 8.090 3.939 -2.769 222 HB2 HIS 26 HB2 HIS 26 6.502 2.677 -0.523 223 HB3 HIS 26 HB1 HIS 26 7.404 4.177 -0.385 224 HD1 HIS 26 HD1 HIS 26 6.446 6.198 -2.058 225 HD2 HIS 26 HD2 HIS 26 3.947 2.962 -1.217 226 HE1 HIS 26 HE1 HIS 26 4.053 6.988 -2.483 227 HG B3T 27 HG B3T 27 10.325 -0.901 0.999 228 HOD1 B3T 27 HD1 B3T 27 7.711 -0.544 -0.084 229 H1D2 B3T 27 HD21 B3T 27 8.447 1.438 1.354 230 H2D2 B3T 27 HD22 B3T 27 10.112 1.340 1.929 231 H3D2 B3T 27 HD23 B3T 27 8.881 0.276 2.608 232 HB B3T 27 HB B3T 27 10.766 1.106 -0.415 233 HN B3T 27 HN B3T 27 8.048 0.705 -1.471 234 HA B3T 27 HA1 B3T 27 10.263 -0.326 -2.652 235 HAA B3T 27 HA2 B3T 27 10.090 -1.582 -1.430 236 H GLY 28 HN GLY 28 12.058 -1.939 -3.184 237 HA2 GLY 28 HA2 GLY 28 14.349 -2.106 -3.454 238 HA3 GLY 28 HA1 GLY 28 14.543 -0.796 -2.300 239 H GLU 29 HN GLU 29 12.682 -3.628 -1.586 240 HA GLU 29 HA GLU 29 12.818 -5.181 0.061 241 HB2 GLU 29 HB2 GLU 29 15.747 -5.118 -0.666 242 HB3 GLU 29 HB1 GLU 29 14.962 -6.378 0.270 243 HG2 GLU 29 HG2 GLU 29 13.573 -6.938 -1.655 244 HG3 GLU 29 HG1 GLU 29 14.368 -5.674 -2.594 245 H LYS 30 HN LYS 30 12.471 -2.930 1.261 246 HA LYS 30 HA LYS 30 14.515 -2.818 3.380 247 HB2 LYS 30 HB2 LYS 30 12.611 -0.629 2.517 248 HB3 LYS 30 HB1 LYS 30 13.775 -0.512 3.827 249 HG2 LYS 30 HG2 LYS 30 15.573 -0.944 2.112 250 HG3 LYS 30 HG1 LYS 30 14.328 -0.725 0.883 251 HD2 LYS 30 HD2 LYS 30 15.155 1.298 2.965 252 HD3 LYS 30 HD1 LYS 30 15.562 1.345 1.247 253 HE2 LYS 30 HE2 LYS 30 13.223 1.593 0.669 254 HE3 LYS 30 HE1 LYS 30 12.760 1.433 2.363 255 HZ1 LYS 30 HZ1 LYS 30 13.986 3.462 2.844 256 HZ2 LYS 30 HZ2 LYS 30 12.779 3.739 1.696 257 HZ3 LYS 30 HZ3 LYS 30 14.394 3.624 1.211 258 HN1 NH2 31 HN1 NH2 31 13.162 -4.753 3.981 259 HN2 NH2 31 HN2 NH2 31 11.829 -4.465 5.045 Start of MODEL 6 1 H2 PRO 1 HT1 PRO 1 -10.220 1.426 1.994 2 H3 PRO 1 HT2 PRO 1 -11.781 1.510 2.456 3 HA PRO 1 HA PRO 1 -11.384 0.553 4.269 4 HB2 PRO 1 HB2 PRO 1 -9.827 -1.747 3.267 5 HB3 PRO 1 HB1 PRO 1 -11.287 -1.718 4.273 6 HG2 PRO 1 HG2 PRO 1 -11.417 -2.394 1.692 7 HG3 PRO 1 HG1 PRO 1 -12.694 -1.446 2.471 8 HD2 PRO 1 HD2 PRO 1 -10.473 -0.511 0.681 9 HD3 PRO 1 HD1 PRO 1 -12.182 -0.044 0.682 10 H PHE 2 HN PHE 2 -8.489 -0.353 2.375 11 HA PHE 2 HA PHE 2 -6.837 0.668 4.573 12 HB2 PHE 2 HB2 PHE 2 -6.005 -0.965 2.161 13 HB3 PHE 2 HB1 PHE 2 -5.010 -0.586 3.562 14 HD1 PHE 2 HD1 PHE 2 -7.491 -2.790 2.174 15 HD2 PHE 2 HD2 PHE 2 -5.583 -1.579 5.778 16 HE1 PHE 2 HE1 PHE 2 -8.257 -4.853 3.271 17 HE2 PHE 2 HE2 PHE 2 -6.339 -3.642 6.878 18 HZ PHE 2 HZ PHE 2 -7.696 -5.272 5.635 19 HE3 9KK 3 HE3 MEB 3 -6.060 8.490 1.040 20 HE2 9KK 3 HE2 MEB 3 -6.438 9.485 2.446 21 HE1 9KK 3 HE1 MEB 3 -4.818 8.818 2.248 22 HD2 9KK 3 HD1 MEB 3 -6.075 7.548 3.906 23 HD3 9KK 3 HD2 MEB 3 -7.342 7.234 2.707 24 HG2 9KK 3 HG1 MEB 3 -5.708 6.072 1.295 25 HG3 9KK 3 HG2 MEB 3 -4.454 6.378 2.497 26 HB2 9KK 3 HB1 MEB 3 -5.687 5.060 4.130 27 HB3 9KK 3 HB2 MEB 3 -6.956 4.764 2.946 28 HA 9KK 3 HA MEB 3 -5.331 3.581 1.514 29 HM1 9KK 3 HM1 MEB 3 -5.109 1.551 5.067 30 HM3 9KK 3 HM3 MEB 3 -4.816 3.287 5.100 31 HM2 9KK 3 HM2 MEB 3 -6.457 2.669 5.288 32 H CYS 4 HN CYS 4 -3.374 3.942 0.798 33 HA CYS 4 HA CYS 4 -1.105 3.830 2.594 34 HB2 CYS 4 HB2 CYS 4 -0.994 2.699 0.405 35 HB3 CYS 4 HB1 CYS 4 -1.212 4.251 -0.401 36 H THR 5 HN THR 5 -1.197 5.704 3.813 37 HA THR 5 HA THR 5 -1.392 8.268 2.435 38 HB THR 5 HB THR 5 -1.057 7.912 5.409 39 HG1 THR 5 HG1 THR 5 -3.468 7.705 3.888 40 HG21 THR 5 HG21 THR 5 -2.541 9.949 3.735 41 HG22 THR 5 HG22 THR 5 -0.964 10.192 4.486 42 HG23 THR 5 HG23 THR 5 -2.393 9.962 5.491 43 H TRP 6 HN TRP 6 0.884 6.840 1.809 44 HA TRP 6 HA TRP 6 3.154 7.541 3.346 45 HB2 TRP 6 HB2 TRP 6 2.964 5.695 1.598 46 HB3 TRP 6 HB1 TRP 6 3.095 6.953 0.384 47 HD1 TRP 6 HD1 TRP 6 5.488 8.204 0.174 48 HE1 TRP 6 HE1 TRP 6 7.862 7.413 0.795 49 HE3 TRP 6 HE3 TRP 6 4.263 4.303 3.235 50 HZ2 TRP 6 HZ2 TRP 6 9.047 5.391 2.368 51 HZ3 TRP 6 HZ3 TRP 6 6.072 2.987 4.252 52 HH2 TRP 6 HH2 TRP 6 8.411 3.520 3.826 53 H AIB 7 HN AIB 7 4.823 9.041 2.713 54 HB11 AIB 7 HB11 AIB 7 6.267 10.995 3.156 55 HB12 AIB 7 HB12 AIB 7 6.438 12.080 1.776 56 HB13 AIB 7 HB13 AIB 7 6.679 10.345 1.569 57 HB21 AIB 7 HB21 AIB 7 2.825 11.882 2.397 58 HB22 AIB 7 HB22 AIB 7 4.198 12.976 2.234 59 HB23 AIB 7 HB23 AIB 7 4.101 11.884 3.615 60 H GLY 8 HN GLY 8 2.975 12.455 0.578 61 HA2 GLY 8 HA2 GLY 8 2.796 13.239 -1.601 62 HA3 GLY 8 HA1 GLY 8 4.182 12.248 -2.041 63 H CYS 9 HN CYS 9 1.968 10.406 -0.365 64 HA CYS 9 HA CYS 9 0.831 9.389 -2.881 65 HB2 CYS 9 HB2 CYS 9 2.519 7.933 -1.640 66 HB3 CYS 9 HB1 CYS 9 1.311 7.781 -0.373 67 H GLY 10 HN GLY 10 -1.109 7.786 -2.052 68 HA2 GLY 10 HA2 GLY 10 -2.806 8.351 -0.022 69 HA3 GLY 10 HA1 GLY 10 -3.094 9.670 -1.147 70 H LYS 11 HN LYS 11 -2.557 6.169 -1.428 71 HA LYS 11 HA LYS 11 -4.800 6.067 -3.321 72 HB2 LYS 11 HB2 LYS 11 -2.424 4.221 -2.995 73 HB3 LYS 11 HB1 LYS 11 -3.744 3.947 -4.122 74 HG2 LYS 11 HG2 LYS 11 -1.915 6.342 -4.170 75 HG3 LYS 11 HG1 LYS 11 -1.727 4.906 -5.180 76 HD2 LYS 11 HD2 LYS 11 -3.906 5.323 -6.196 77 HD3 LYS 11 HD1 LYS 11 -4.135 6.727 -5.157 78 HE2 LYS 11 HE2 LYS 11 -3.430 7.425 -7.369 79 HE3 LYS 11 HE1 LYS 11 -2.182 7.798 -6.183 80 HZ1 LYS 11 HZ1 LYS 11 -0.920 5.915 -6.904 81 HZ2 LYS 11 HZ2 LYS 11 -1.319 6.839 -8.264 82 HZ3 LYS 11 HZ3 LYS 11 -2.158 5.408 -7.939 83 HA MMO 12 HA MER 12 -6.448 3.195 -0.336 84 HCB1 MMO 12 HB1 MER 12 -8.931 3.366 -0.592 85 HCB2 MMO 12 HB2 MER 12 -8.679 4.237 -2.098 86 HCG1 MMO 12 HG1 MER 12 -7.478 5.991 -0.855 87 HCG2 MMO 12 HG2 MER 12 -7.799 5.119 0.644 88 HCD1 MMO 12 HD1 MER 12 -10.178 5.387 0.344 89 HCD2 MMO 12 HD2 MER 12 -9.929 6.144 -1.227 90 HH21 MMO 12 HH11 MER 12 -11.778 6.473 0.650 91 HH22 MMO 12 HH12 MER 12 -12.381 7.821 1.553 92 HH11 MMO 12 HH21 MER 12 -11.000 9.581 2.065 93 HC1 MMO 12 HM1 MER 12 -7.515 4.095 -3.715 94 HC2 MMO 12 HM2 MER 12 -5.913 4.646 -4.201 95 HC3 MMO 12 HM3 MER 12 -6.990 5.730 -3.321 96 HE MMO 12 HE MER 12 -8.547 7.776 0.374 97 HH12 MMO 12 HH22 MER 12 -9.343 9.561 1.550 98 H PHE 13 HN PHE 13 -6.884 1.118 -0.115 99 HA PHE 13 HA PHE 13 -7.401 -0.503 -2.511 100 HB2 PHE 13 HB2 PHE 13 -5.374 -1.102 -0.339 101 HB3 PHE 13 HB1 PHE 13 -5.738 -2.132 -1.720 102 HD1 PHE 13 HD1 PHE 13 -4.958 -1.561 -3.932 103 HD2 PHE 13 HD2 PHE 13 -4.084 0.914 -0.586 104 HE1 PHE 13 HE1 PHE 13 -3.234 -0.397 -5.247 105 HE2 PHE 13 HE2 PHE 13 -2.361 2.084 -1.892 106 HZ PHE 13 HZ PHE 13 -1.935 1.430 -4.228 107 H THR 14 HN THR 14 -8.441 -2.523 -2.082 108 HA THR 14 HA THR 14 -9.861 -2.533 0.488 109 HB THR 14 HB THR 14 -11.306 -2.457 -1.495 110 HG1 THR 14 HG1 THR 14 -11.320 -4.772 0.139 111 HG21 THR 14 HG21 THR 14 -11.436 -4.301 -3.058 112 HG22 THR 14 HG22 THR 14 -10.167 -5.163 -2.193 113 HG23 THR 14 HG23 THR 14 -9.791 -3.666 -3.041 114 H ARG 15 HN ARG 15 -7.140 -3.766 -0.560 115 HA ARG 15 HA ARG 15 -7.445 -6.229 0.993 116 HB2 ARG 15 HB2 ARG 15 -6.082 -6.024 -1.697 117 HB3 ARG 15 HB1 ARG 15 -6.014 -7.432 -0.647 118 HG2 ARG 15 HG2 ARG 15 -8.359 -7.814 -0.897 119 HG3 ARG 15 HG1 ARG 15 -8.560 -6.290 -1.762 120 HD2 ARG 15 HD2 ARG 15 -7.011 -7.189 -3.512 121 HD3 ARG 15 HD1 ARG 15 -7.084 -8.743 -2.686 122 HE ARG 15 HE ARG 15 -9.580 -8.552 -3.080 123 HH11 ARG 15 HH11 ARG 15 -7.203 -7.135 -5.224 124 HH12 ARG 15 HH12 ARG 15 -8.228 -7.212 -6.615 125 HH21 ARG 15 HH21 ARG 15 -10.930 -8.662 -4.909 126 HH22 ARG 15 HH22 ARG 15 -10.347 -8.097 -6.441 127 H SER 16 HN SER 16 -6.005 -6.271 2.551 128 HA SER 16 HA SER 16 -4.020 -4.322 2.896 129 HB2 SER 16 HB2 SER 16 -3.226 -5.956 4.729 130 HB3 SER 16 HB1 SER 16 -4.869 -5.323 4.857 131 HG SER 16 HG SER 16 -4.077 -7.865 4.686 132 HG3 B3D 17 HG2 B3D 17 -0.691 -9.469 0.989 133 HG2 B3D 17 HG1 B3D 17 -1.400 -8.963 2.513 134 HB B3D 17 HB B3D 17 -1.106 -7.008 0.883 135 H B3D 17 HN B3D 17 -3.880 -7.605 1.642 136 HA1 B3D 17 HA1 B3D 17 -1.904 -8.898 -0.957 137 HA2 B3D 17 HA2 B3D 17 -3.421 -8.051 -0.679 138 H GLU 18 HN GLU 18 -3.813 -6.349 -1.822 139 HA GLU 18 HA GLU 18 -2.049 -5.369 -3.785 140 HB2 GLU 18 HB2 GLU 18 -4.550 -4.106 -2.659 141 HB3 GLU 18 HB1 GLU 18 -3.749 -3.627 -4.148 142 HG2 GLU 18 HG2 GLU 18 -4.242 -5.786 -5.131 143 HG3 GLU 18 HG1 GLU 18 -4.997 -6.312 -3.627 144 H LEU 19 HN LEU 19 -3.038 -4.134 -0.621 145 HA LEU 19 HA LEU 19 -1.789 -1.633 -0.806 146 HB2 LEU 19 HB2 LEU 19 -3.495 -2.230 0.865 147 HB3 LEU 19 HB1 LEU 19 -2.360 -3.306 1.645 148 HG LEU 19 HG LEU 19 -2.807 -1.014 2.710 149 HD11 LEU 19 HD11 LEU 19 -0.489 -0.798 3.467 150 HD12 LEU 19 HD12 LEU 19 0.024 -1.892 2.182 151 HD13 LEU 19 HD13 LEU 19 -1.034 -2.475 3.466 152 HD21 LEU 19 HD21 LEU 19 -2.601 0.323 0.681 153 HD22 LEU 19 HD22 LEU 19 -0.911 -0.154 0.530 154 HD23 LEU 19 HD23 LEU 19 -1.433 0.825 1.899 155 H GLN 20 HN GLN 20 -0.621 -4.661 0.668 156 HA GLN 20 HA GLN 20 1.913 -3.607 1.361 157 HB2 GLN 20 HB2 GLN 20 0.863 -5.653 2.370 158 HB3 GLN 20 HB1 GLN 20 1.248 -6.511 0.886 159 HG2 GLN 20 HG2 GLN 20 2.928 -6.999 2.511 160 HG3 GLN 20 HG1 GLN 20 3.637 -5.987 1.253 161 HE21 GLN 20 HE21 GLN 20 5.276 -5.175 2.541 162 HE22 GLN 20 HE22 GLN 20 4.982 -4.088 3.858 163 H HMR 21 HN B3R 21 1.003 -5.857 -1.288 164 HA HMR 21 HB B3R 21 3.528 -5.044 -2.570 165 HB2 HMR 21 HG1 B3R 21 3.257 -7.194 -3.868 166 HB3 HMR 21 HG2 B3R 21 1.700 -7.467 -3.103 167 HG2 HMR 21 HD1 B3R 21 2.800 -7.683 -0.935 168 HG3 HMR 21 HD2 B3R 21 4.366 -7.440 -1.712 169 HD2 HMR 21 HE1 B3R 21 4.036 -9.452 -3.047 170 HD3 HMR 21 HE2 B3R 21 2.438 -9.675 -2.334 171 HE HMR 21 HF B3R 21 4.273 -9.570 -0.246 172 HH1 HMR 21 HH11 B3R 21 3.530 -11.638 -2.975 173 HH21 HMR 21 HH21 B3R 21 4.969 -12.970 -0.063 174 HH22 HMR 21 HH22 B3R 21 5.030 -11.449 0.771 175 HC1 HMR 21 HA1 B3R 21 1.930 -5.588 -4.731 176 HC2 HMR 21 HA2 B3R 21 0.735 -4.920 -3.625 177 HH2 HMR 21 HH12 B3R 21 4.112 -13.076 -2.199 178 H HIS 22 HN HIS 22 0.792 -2.851 -3.055 179 HA HIS 22 HA HIS 22 2.081 -1.095 -4.936 180 HB2 HIS 22 HB2 HIS 22 -0.179 -0.580 -4.536 181 HB3 HIS 22 HB1 HIS 22 -0.004 -0.761 -2.795 182 HD1 HIS 22 HD1 HIS 22 0.297 1.772 -5.534 183 HD2 HIS 22 HD2 HIS 22 1.192 1.403 -1.478 184 HE1 HIS 22 HE1 HIS 22 0.848 4.115 -4.689 185 H LYS 23 HN LYS 23 2.122 -1.587 -1.404 186 HA LYS 23 HA LYS 23 3.694 0.603 -0.715 187 HB2 LYS 23 HB2 LYS 23 2.485 -1.022 0.835 188 HB3 LYS 23 HB1 LYS 23 3.872 -2.083 0.647 189 HG2 LYS 23 HG2 LYS 23 4.245 -0.935 2.652 190 HG3 LYS 23 HG1 LYS 23 5.285 -0.143 1.468 191 HD2 LYS 23 HD2 LYS 23 4.186 1.526 2.842 192 HD3 LYS 23 HD1 LYS 23 3.589 1.622 1.186 193 HE2 LYS 23 HE2 LYS 23 1.577 0.429 1.796 194 HE3 LYS 23 HE1 LYS 23 2.191 0.167 3.427 195 HZ1 LYS 23 HZ1 LYS 23 1.526 2.799 2.220 196 HZ2 LYS 23 HZ2 LYS 23 2.153 2.564 3.774 197 HZ3 LYS 23 HZ3 LYS 23 0.618 1.978 3.387 198 H HMR 24 HN B3R 24 4.678 -2.674 -1.632 199 HA HMR 24 HB B3R 24 7.452 -1.747 -1.684 200 HB2 HMR 24 HG1 B3R 24 6.230 -4.528 -2.237 201 HB3 HMR 24 HG2 B3R 24 6.780 -3.998 -0.656 202 HG2 HMR 24 HD1 B3R 24 9.062 -3.833 -1.490 203 HG3 HMR 24 HD2 B3R 24 8.519 -4.351 -3.086 204 HD2 HMR 24 HE1 B3R 24 7.771 -6.479 -2.150 205 HD3 HMR 24 HE2 B3R 24 8.300 -5.964 -0.549 206 HE HMR 24 HF B3R 24 10.412 -5.844 -2.465 207 HH1 HMR 24 HH21 B3R 24 12.119 -7.327 -2.315 208 HH21 HMR 24 HH11 B3R 24 8.639 -8.034 -0.389 209 HH22 HMR 24 HH12 B3R 24 9.939 -9.174 -0.268 210 HC1 HMR 24 HA1 B3R 24 7.391 -3.180 -4.016 211 HC2 HMR 24 HA2 B3R 24 5.766 -2.516 -4.045 212 HH2 HMR 24 HH22 B3R 24 11.929 -8.769 -1.369 213 H THR 25 HN THR 25 5.479 -0.290 -4.108 214 HA THR 25 HA THR 25 7.270 0.985 -5.888 215 HB THR 25 HB THR 25 4.907 2.121 -4.389 216 HG1 THR 25 HG1 THR 25 3.713 1.469 -6.130 217 HG21 THR 25 HG21 THR 25 4.833 3.797 -6.169 218 HG22 THR 25 HG22 THR 25 6.292 3.110 -6.885 219 HG23 THR 25 HG23 THR 25 6.364 3.870 -5.295 220 H HIS 26 HN HIS 26 6.450 1.575 -2.466 221 HA HIS 26 HA HIS 26 8.318 3.804 -2.385 222 HB2 HIS 26 HB2 HIS 26 6.737 2.596 -0.110 223 HB3 HIS 26 HB1 HIS 26 7.566 4.148 -0.107 224 HD1 HIS 26 HD1 HIS 26 6.491 5.883 -2.113 225 HD2 HIS 26 HD2 HIS 26 4.147 2.800 -0.569 226 HE1 HIS 26 HE1 HIS 26 4.058 6.507 -2.572 227 HG B3T 27 HG B3T 27 10.243 -1.405 1.052 228 HOD1 B3T 27 HD1 B3T 27 7.573 -0.955 0.172 229 H1D2 B3T 27 HD21 B3T 27 9.918 0.754 2.158 230 H2D2 B3T 27 HD22 B3T 27 8.699 -0.408 2.679 231 H3D2 B3T 27 HD23 B3T 27 8.281 0.845 1.511 232 HB B3T 27 HB B3T 27 10.770 0.701 -0.161 233 HN B3T 27 HN B3T 27 8.062 0.490 -1.293 234 HA B3T 27 HA1 B3T 27 10.213 -0.544 -2.541 235 HAA B3T 27 HA2 B3T 27 10.128 -1.882 -1.400 236 H GLY 28 HN GLY 28 11.987 -2.956 -1.762 237 HA2 GLY 28 HA2 GLY 28 14.252 -3.355 -1.937 238 HA3 GLY 28 HA1 GLY 28 14.490 -1.634 -2.193 239 H GLU 29 HN GLU 29 14.104 -0.284 -0.171 240 HA GLU 29 HA GLU 29 15.798 -1.311 1.916 241 HB2 GLU 29 HB2 GLU 29 14.301 1.312 1.728 242 HB3 GLU 29 HB1 GLU 29 15.531 0.923 2.919 243 HG2 GLU 29 HG2 GLU 29 15.931 1.161 -0.054 244 HG3 GLU 29 HG1 GLU 29 16.464 2.302 1.181 245 H LYS 30 HN LYS 30 14.388 -3.081 2.520 246 HA LYS 30 HA LYS 30 12.544 -2.280 4.617 247 HB2 LYS 30 HB2 LYS 30 11.187 -2.513 2.513 248 HB3 LYS 30 HB1 LYS 30 11.673 -4.200 2.446 249 HG2 LYS 30 HG2 LYS 30 9.456 -3.988 3.391 250 HG3 LYS 30 HG1 LYS 30 10.584 -4.589 4.610 251 HD2 LYS 30 HD2 LYS 30 10.764 -2.356 5.564 252 HD3 LYS 30 HD1 LYS 30 9.687 -1.721 4.317 253 HE2 LYS 30 HE2 LYS 30 7.886 -3.139 5.142 254 HE3 LYS 30 HE1 LYS 30 8.963 -3.806 6.371 255 HZ1 LYS 30 HZ1 LYS 30 7.555 -2.080 7.284 256 HZ2 LYS 30 HZ2 LYS 30 8.134 -0.965 6.153 257 HZ3 LYS 30 HZ3 LYS 30 9.176 -1.597 7.324 258 HN1 NH2 31 HN1 NH2 31 13.202 -5.287 2.856 259 HN2 NH2 31 HN2 NH2 31 13.828 -6.154 4.214 Start of MODEL 7 1 H2 PRO 1 HT1 PRO 1 -11.369 0.099 4.793 2 H3 PRO 1 HT2 PRO 1 -11.712 -1.328 4.075 3 HA PRO 1 HA PRO 1 -10.489 -0.983 2.373 4 HB2 PRO 1 HB2 PRO 1 -10.416 1.814 1.897 5 HB3 PRO 1 HB1 PRO 1 -11.259 0.582 0.947 6 HG2 PRO 1 HG2 PRO 1 -12.294 2.340 3.099 7 HG3 PRO 1 HG1 PRO 1 -13.132 1.661 1.692 8 HD2 PRO 1 HD2 PRO 1 -13.584 0.690 4.135 9 HD3 PRO 1 HD1 PRO 1 -13.487 -0.396 2.738 10 H PHE 2 HN PHE 2 -8.306 -0.172 1.998 11 HA PHE 2 HA PHE 2 -7.123 0.937 4.462 12 HB2 PHE 2 HB2 PHE 2 -5.794 -0.943 2.494 13 HB3 PHE 2 HB1 PHE 2 -5.141 -0.392 4.035 14 HD1 PHE 2 HD1 PHE 2 -7.129 -2.856 2.369 15 HD2 PHE 2 HD2 PHE 2 -6.314 -1.091 6.154 16 HE1 PHE 2 HE1 PHE 2 -8.142 -4.793 3.487 17 HE2 PHE 2 HE2 PHE 2 -7.324 -3.032 7.281 18 HZ PHE 2 HZ PHE 2 -8.242 -4.886 5.945 19 HE3 9KK 3 HE3 MEB 3 -5.216 8.996 1.894 20 HE2 9KK 3 HE2 MEB 3 -6.270 8.512 0.564 21 HE1 9KK 3 HE1 MEB 3 -6.896 9.531 1.860 22 HD2 9KK 3 HD1 MEB 3 -6.587 7.704 3.453 23 HD3 9KK 3 HD2 MEB 3 -7.645 7.220 2.118 24 HG2 9KK 3 HG1 MEB 3 -5.732 6.131 1.017 25 HG3 9KK 3 HG2 MEB 3 -4.695 6.599 2.364 26 HB2 9KK 3 HB1 MEB 3 -5.974 5.244 3.881 27 HB3 9KK 3 HB2 MEB 3 -7.139 4.862 2.621 28 HA 9KK 3 HA MEB 3 -5.381 3.659 1.372 29 HM1 9KK 3 HM1 MEB 3 -6.887 3.033 5.019 30 HM3 9KK 3 HM3 MEB 3 -5.540 1.902 5.115 31 HM2 9KK 3 HM2 MEB 3 -5.230 3.635 5.011 32 H CYS 4 HN CYS 4 -3.344 3.758 0.819 33 HA CYS 4 HA CYS 4 -1.201 3.625 2.690 34 HB2 CYS 4 HB2 CYS 4 -0.962 2.672 0.452 35 HB3 CYS 4 HB1 CYS 4 -1.193 4.260 -0.270 36 H THR 5 HN THR 5 -1.099 5.332 4.048 37 HA THR 5 HA THR 5 -1.298 8.028 2.965 38 HB THR 5 HB THR 5 -1.249 8.724 5.378 39 HG1 THR 5 HG1 THR 5 -1.575 7.004 6.909 40 HG21 THR 5 HG21 THR 5 -3.361 6.707 4.610 41 HG22 THR 5 HG22 THR 5 -3.366 8.420 4.195 42 HG23 THR 5 HG23 THR 5 -3.512 7.922 5.880 43 H TRP 6 HN TRP 6 0.954 6.540 2.222 44 HA TRP 6 HA TRP 6 3.255 7.085 3.752 45 HB2 TRP 6 HB2 TRP 6 3.025 5.433 1.838 46 HB3 TRP 6 HB1 TRP 6 3.103 6.803 0.745 47 HD1 TRP 6 HD1 TRP 6 5.478 8.019 0.464 48 HE1 TRP 6 HE1 TRP 6 7.874 7.218 0.965 49 HE3 TRP 6 HE3 TRP 6 4.383 4.029 3.460 50 HZ2 TRP 6 HZ2 TRP 6 9.126 5.162 2.441 51 HZ3 TRP 6 HZ3 TRP 6 6.237 2.701 4.378 52 HH2 TRP 6 HH2 TRP 6 8.556 3.255 3.880 53 H AIB 7 HN AIB 7 4.847 8.682 3.431 54 HB11 AIB 7 HB11 AIB 7 6.119 10.641 4.252 55 HB12 AIB 7 HB12 AIB 7 6.434 11.843 3.000 56 HB13 AIB 7 HB13 AIB 7 6.767 10.139 2.692 57 HB21 AIB 7 HB21 AIB 7 4.103 12.641 3.169 58 HB22 AIB 7 HB22 AIB 7 3.893 11.464 4.466 59 HB23 AIB 7 HB23 AIB 7 2.777 11.478 3.102 60 H GLY 8 HN GLY 8 2.982 11.964 1.295 61 HA2 GLY 8 HA2 GLY 8 3.200 13.000 -0.815 62 HA3 GLY 8 HA1 GLY 8 4.598 11.986 -1.147 63 H CYS 9 HN CYS 9 2.024 10.255 0.178 64 HA CYS 9 HA CYS 9 1.115 9.414 -2.493 65 HB2 CYS 9 HB2 CYS 9 2.731 7.829 -1.328 66 HB3 CYS 9 HB1 CYS 9 1.476 7.582 -0.124 67 H GLY 10 HN GLY 10 -0.905 7.814 -1.996 68 HA2 GLY 10 HA2 GLY 10 -2.601 8.205 0.141 69 HA3 GLY 10 HA1 GLY 10 -2.928 9.537 -0.955 70 H LYS 11 HN LYS 11 -2.216 6.093 -1.503 71 HA LYS 11 HA LYS 11 -4.448 6.006 -3.384 72 HB2 LYS 11 HB2 LYS 11 -2.137 4.129 -2.874 73 HB3 LYS 11 HB1 LYS 11 -3.440 3.767 -3.994 74 HG2 LYS 11 HG2 LYS 11 -1.611 6.154 -4.209 75 HG3 LYS 11 HG1 LYS 11 -1.406 4.640 -5.091 76 HD2 LYS 11 HD2 LYS 11 -3.719 4.995 -6.022 77 HD3 LYS 11 HD1 LYS 11 -3.678 6.608 -5.313 78 HE2 LYS 11 HE2 LYS 11 -1.688 5.543 -7.314 79 HE3 LYS 11 HE1 LYS 11 -3.052 6.584 -7.707 80 HZ1 LYS 11 HZ1 LYS 11 -2.106 8.293 -6.279 81 HZ2 LYS 11 HZ2 LYS 11 -1.020 7.853 -7.498 82 HZ3 LYS 11 HZ3 LYS 11 -0.790 7.294 -5.920 83 HA MMO 12 HA MER 12 -6.423 3.231 -0.476 84 HCB1 MMO 12 HB1 MER 12 -8.863 3.567 -0.886 85 HCB2 MMO 12 HB2 MER 12 -8.463 4.357 -2.406 86 HCG1 MMO 12 HG1 MER 12 -7.216 6.073 -1.160 87 HCG2 MMO 12 HG2 MER 12 -7.686 5.287 0.348 88 HCD1 MMO 12 HD1 MER 12 -9.648 6.322 -1.679 89 HCD2 MMO 12 HD2 MER 12 -9.089 7.252 -0.293 90 HH21 MMO 12 HH11 MER 12 -11.424 7.097 -1.555 91 HH22 MMO 12 HH12 MER 12 -13.049 6.825 -1.010 92 HH11 MMO 12 HH21 MER 12 -13.455 5.445 0.795 93 HC1 MMO 12 HM1 MER 12 -5.468 4.464 -4.335 94 HC2 MMO 12 HM2 MER 12 -6.646 5.596 -3.667 95 HC3 MMO 12 HM3 MER 12 -7.111 3.927 -4.000 96 HE MMO 12 HE MER 12 -9.992 5.024 0.879 97 HH12 MMO 12 HH22 MER 12 -12.127 4.681 1.612 98 H PHE 13 HN PHE 13 -6.823 1.158 -0.269 99 HA PHE 13 HA PHE 13 -7.426 -0.450 -2.657 100 HB2 PHE 13 HB2 PHE 13 -5.435 -1.139 -0.483 101 HB3 PHE 13 HB1 PHE 13 -5.806 -2.112 -1.903 102 HD1 PHE 13 HD1 PHE 13 -5.135 -1.342 -4.139 103 HD2 PHE 13 HD2 PHE 13 -3.965 0.707 -0.603 104 HE1 PHE 13 HE1 PHE 13 -3.368 -0.192 -5.397 105 HE2 PHE 13 HE2 PHE 13 -2.193 1.862 -1.852 106 HZ PHE 13 HZ PHE 13 -1.955 1.489 -4.269 107 H THR 14 HN THR 14 -7.973 -2.799 -1.898 108 HA THR 14 HA THR 14 -9.827 -2.540 0.378 109 HB THR 14 HB THR 14 -11.110 -4.414 -0.759 110 HG1 THR 14 HG1 THR 14 -9.034 -4.120 -2.526 111 HG21 THR 14 HG21 THR 14 -10.873 -1.758 -2.177 112 HG22 THR 14 HG22 THR 14 -11.898 -2.110 -0.786 113 HG23 THR 14 HG23 THR 14 -12.222 -2.882 -2.338 114 H ARG 15 HN ARG 15 -7.196 -4.361 -0.915 115 HA ARG 15 HA ARG 15 -7.455 -6.218 1.354 116 HB2 ARG 15 HB2 ARG 15 -6.183 -6.708 -1.338 117 HB3 ARG 15 HB1 ARG 15 -6.119 -7.827 0.012 118 HG2 ARG 15 HG2 ARG 15 -8.578 -7.985 -0.038 119 HG3 ARG 15 HG1 ARG 15 -8.591 -6.929 -1.453 120 HD2 ARG 15 HD2 ARG 15 -7.214 -8.569 -2.662 121 HD3 ARG 15 HD1 ARG 15 -7.254 -9.624 -1.252 122 HE ARG 15 HE ARG 15 -9.843 -8.874 -2.300 123 HH11 ARG 15 HH11 ARG 15 -7.230 -11.199 -2.387 124 HH12 ARG 15 HH12 ARG 15 -8.221 -12.486 -2.994 125 HH21 ARG 15 HH21 ARG 15 -11.154 -10.566 -3.113 126 HH22 ARG 15 HH22 ARG 15 -10.459 -12.130 -3.400 127 H SER 16 HN SER 16 -5.776 -6.502 2.671 128 HA SER 16 HA SER 16 -3.846 -4.475 2.895 129 HB2 SER 16 HB2 SER 16 -3.917 -7.193 4.220 130 HB3 SER 16 HB1 SER 16 -2.948 -5.815 4.744 131 HG SER 16 HG SER 16 -5.205 -6.292 5.683 132 HG3 B3D 17 HG2 B3D 17 -1.165 -9.061 2.145 133 HG2 B3D 17 HG1 B3D 17 -2.293 -9.796 1.017 134 HB B3D 17 HB B3D 17 -0.986 -7.020 0.641 135 H B3D 17 HN B3D 17 -3.726 -7.687 1.477 136 HA1 B3D 17 HA1 B3D 17 -1.790 -8.774 -1.284 137 HA2 B3D 17 HA2 B3D 17 -3.350 -8.070 -0.872 138 H GLU 18 HN GLU 18 -3.909 -6.260 -1.761 139 HA GLU 18 HA GLU 18 -2.429 -5.005 -3.774 140 HB2 GLU 18 HB2 GLU 18 -4.696 -3.870 -2.139 141 HB3 GLU 18 HB1 GLU 18 -4.126 -3.240 -3.676 142 HG2 GLU 18 HG2 GLU 18 -4.840 -5.274 -4.788 143 HG3 GLU 18 HG1 GLU 18 -5.372 -5.940 -3.245 144 H LEU 19 HN LEU 19 -3.086 -4.030 -0.429 145 HA LEU 19 HA LEU 19 -1.834 -1.525 -0.589 146 HB2 LEU 19 HB2 LEU 19 -3.493 -2.226 1.118 147 HB3 LEU 19 HB1 LEU 19 -2.281 -3.259 1.843 148 HG LEU 19 HG LEU 19 -2.760 -1.030 2.979 149 HD11 LEU 19 HD11 LEU 19 -0.426 -0.668 3.585 150 HD12 LEU 19 HD12 LEU 19 0.084 -1.661 2.218 151 HD13 LEU 19 HD13 LEU 19 -0.825 -2.386 3.544 152 HD21 LEU 19 HD21 LEU 19 -1.114 0.009 0.677 153 HD22 LEU 19 HD22 LEU 19 -1.576 0.921 2.113 154 HD23 LEU 19 HD23 LEU 19 -2.812 0.367 0.987 155 H GLN 20 HN GLN 20 -0.627 -4.627 0.644 156 HA GLN 20 HA GLN 20 1.910 -3.550 1.373 157 HB2 GLN 20 HB2 GLN 20 0.876 -5.486 2.504 158 HB3 GLN 20 HB1 GLN 20 1.086 -6.433 1.043 159 HG2 GLN 20 HG2 GLN 20 3.461 -6.346 1.234 160 HG3 GLN 20 HG1 GLN 20 3.361 -5.190 2.561 161 HE21 GLN 20 HE21 GLN 20 1.145 -6.509 3.855 162 HE22 GLN 20 HE22 GLN 20 1.781 -7.945 4.578 163 H HMR 21 HN B3R 21 0.884 -5.750 -1.264 164 HA HMR 21 HB B3R 21 3.427 -5.026 -2.567 165 HB2 HMR 21 HG1 B3R 21 3.310 -7.231 -3.667 166 HB3 HMR 21 HG2 B3R 21 1.643 -7.460 -3.165 167 HG2 HMR 21 HD1 B3R 21 2.329 -7.705 -0.862 168 HG3 HMR 21 HD2 B3R 21 4.007 -7.391 -1.307 169 HD2 HMR 21 HE1 B3R 21 4.221 -9.428 -2.419 170 HD3 HMR 21 HE2 B3R 21 2.478 -9.640 -2.565 171 HE HMR 21 HF B3R 21 2.575 -9.859 -0.020 172 HH1 HMR 21 HH11 B3R 21 5.116 -10.937 -2.187 173 HH21 HMR 21 HH21 B3R 21 4.668 -12.487 0.922 174 HH22 HMR 21 HH22 B3R 21 3.331 -11.486 1.395 175 HC1 HMR 21 HA1 B3R 21 1.825 -5.646 -4.691 176 HC2 HMR 21 HA2 B3R 21 0.609 -5.007 -3.592 177 HH2 HMR 21 HH12 B3R 21 5.681 -12.175 -1.112 178 H HIS 22 HN HIS 22 0.750 -2.906 -2.884 179 HA HIS 22 HA HIS 22 1.952 -1.125 -4.820 180 HB2 HIS 22 HB2 HIS 22 -0.292 -0.595 -4.344 181 HB3 HIS 22 HB1 HIS 22 -0.063 -0.790 -2.611 182 HD1 HIS 22 HD1 HIS 22 0.266 1.743 -5.364 183 HD2 HIS 22 HD2 HIS 22 1.160 1.348 -1.310 184 HE1 HIS 22 HE1 HIS 22 0.892 4.068 -4.518 185 H LYS 23 HN LYS 23 2.026 -1.587 -1.278 186 HA LYS 23 HA LYS 23 3.644 0.534 -0.579 187 HB2 LYS 23 HB2 LYS 23 2.515 -1.108 0.985 188 HB3 LYS 23 HB1 LYS 23 3.853 -2.204 0.675 189 HG2 LYS 23 HG2 LYS 23 4.329 -1.123 2.717 190 HG3 LYS 23 HG1 LYS 23 5.391 -0.396 1.512 191 HD2 LYS 23 HD2 LYS 23 4.461 1.331 2.940 192 HD3 LYS 23 HD1 LYS 23 3.819 1.495 1.307 193 HE2 LYS 23 HE2 LYS 23 1.753 0.393 1.986 194 HE3 LYS 23 HE1 LYS 23 2.398 0.155 3.609 195 HZ1 LYS 23 HZ1 LYS 23 2.520 2.572 3.851 196 HZ2 LYS 23 HZ2 LYS 23 0.939 2.052 3.558 197 HZ3 LYS 23 HZ3 LYS 23 1.834 2.769 2.316 198 H HMR 24 HN B3R 24 4.574 -2.681 -1.701 199 HA HMR 24 HB B3R 24 7.325 -1.710 -1.926 200 HB2 HMR 24 HG1 B3R 24 6.119 -4.491 -2.464 201 HB3 HMR 24 HG2 B3R 24 6.863 -4.016 -0.947 202 HG2 HMR 24 HD1 B3R 24 9.009 -3.780 -2.028 203 HG3 HMR 24 HD2 B3R 24 8.286 -4.144 -3.593 204 HD2 HMR 24 HE1 B3R 24 7.669 -6.367 -2.797 205 HD3 HMR 24 HE2 B3R 24 8.386 -6.004 -1.230 206 HE HMR 24 HF B3R 24 10.479 -5.606 -2.769 207 HH1 HMR 24 HH21 B3R 24 11.943 -7.123 -3.644 208 HH21 HMR 24 HH11 B3R 24 8.103 -8.170 -2.945 209 HH22 HMR 24 HH12 B3R 24 9.218 -9.325 -3.606 210 HC1 HMR 24 HA1 B3R 24 6.891 -3.129 -4.303 211 HC2 HMR 24 HA2 B3R 24 5.417 -2.200 -4.113 212 HH2 HMR 24 HH22 B3R 24 11.393 -8.731 -4.001 213 H THR 25 HN THR 25 5.501 0.048 -4.081 214 HA THR 25 HA THR 25 7.651 1.024 -5.774 215 HB THR 25 HB THR 25 5.285 1.421 -6.423 216 HG1 THR 25 HG1 THR 25 7.294 3.271 -6.267 217 HG21 THR 25 HG21 THR 25 4.030 3.207 -5.269 218 HG22 THR 25 HG22 THR 25 5.284 3.265 -4.029 219 HG23 THR 25 HG23 THR 25 4.306 1.810 -4.228 220 H HIS 26 HN HIS 26 6.754 1.176 -2.476 221 HA HIS 26 HA HIS 26 8.452 3.551 -2.090 222 HB2 HIS 26 HB2 HIS 26 6.702 2.178 -0.036 223 HB3 HIS 26 HB1 HIS 26 7.556 3.701 0.165 224 HD1 HIS 26 HD1 HIS 26 6.631 5.555 -1.902 225 HD2 HIS 26 HD2 HIS 26 4.129 2.562 -0.439 226 HE1 HIS 26 HE1 HIS 26 4.239 6.328 -2.329 227 HG B3T 27 HG B3T 27 10.106 -1.011 2.133 228 HOD1 B3T 27 HD1 B3T 27 7.786 0.335 2.518 229 H1D2 B3T 27 HD21 B3T 27 11.017 1.258 2.098 230 H2D2 B3T 27 HD22 B3T 27 9.847 1.067 3.402 231 H3D2 B3T 27 HD23 B3T 27 9.388 1.914 1.926 232 HB B3T 27 HB B3T 27 10.679 0.154 0.014 233 HN B3T 27 HN B3T 27 7.787 0.479 -0.437 234 HA B3T 27 HA1 B3T 27 9.270 -1.518 -1.433 235 HAA B3T 27 HA2 B3T 27 8.721 -2.107 0.131 236 H GLY 28 HN GLY 28 9.815 -3.744 0.911 237 HA2 GLY 28 HA2 GLY 28 11.507 -5.256 1.257 238 HA3 GLY 28 HA1 GLY 28 12.293 -4.612 -0.175 239 H GLU 29 HN GLU 29 13.919 -5.352 1.800 240 HA GLU 29 HA GLU 29 15.688 -4.643 3.040 241 HB2 GLU 29 HB2 GLU 29 15.047 -1.958 1.801 242 HB3 GLU 29 HB1 GLU 29 16.561 -2.395 2.580 243 HG2 GLU 29 HG2 GLU 29 17.101 -3.926 0.859 244 HG3 GLU 29 HG1 GLU 29 15.485 -3.816 0.161 245 H LYS 30 HN LYS 30 13.336 -4.842 4.451 246 HA LYS 30 HA LYS 30 13.796 -2.878 6.544 247 HB2 LYS 30 HB2 LYS 30 11.336 -2.430 6.760 248 HB3 LYS 30 HB1 LYS 30 12.072 -1.754 5.314 249 HG2 LYS 30 HG2 LYS 30 11.168 -3.561 3.976 250 HG3 LYS 30 HG1 LYS 30 10.484 -4.309 5.420 251 HD2 LYS 30 HD2 LYS 30 9.100 -2.304 5.778 252 HD3 LYS 30 HD1 LYS 30 9.761 -1.603 4.297 253 HE2 LYS 30 HE2 LYS 30 8.831 -3.438 2.996 254 HE3 LYS 30 HE1 LYS 30 8.206 -4.183 4.465 255 HZ1 LYS 30 HZ1 LYS 30 6.826 -2.197 4.793 256 HZ2 LYS 30 HZ2 LYS 30 6.465 -2.994 3.348 257 HZ3 LYS 30 HZ3 LYS 30 7.382 -1.571 3.322 258 HN1 NH2 31 HN1 NH2 31 14.684 -5.100 7.086 259 HN2 NH2 31 HN2 NH2 31 13.642 -6.130 8.004 Start of MODEL 8 1 H2 PRO 1 HT1 PRO 1 -10.928 0.144 5.146 2 H3 PRO 1 HT2 PRO 1 -11.648 -1.142 4.449 3 HA PRO 1 HA PRO 1 -10.345 -1.155 2.795 4 HB2 PRO 1 HB2 PRO 1 -9.807 1.457 1.958 5 HB3 PRO 1 HB1 PRO 1 -11.029 0.370 1.271 6 HG2 PRO 1 HG2 PRO 1 -11.328 2.517 3.308 7 HG3 PRO 1 HG1 PRO 1 -12.452 2.017 2.035 8 HD2 PRO 1 HD2 PRO 1 -12.886 1.345 4.578 9 HD3 PRO 1 HD1 PRO 1 -13.237 0.207 3.268 10 H PHE 2 HN PHE 2 -8.136 -0.020 2.074 11 HA PHE 2 HA PHE 2 -6.667 0.685 4.522 12 HB2 PHE 2 HB2 PHE 2 -5.591 -0.997 2.249 13 HB3 PHE 2 HB1 PHE 2 -4.806 -0.660 3.788 14 HD1 PHE 2 HD1 PHE 2 -7.352 -2.643 2.080 15 HD2 PHE 2 HD2 PHE 2 -5.500 -1.783 5.812 16 HE1 PHE 2 HE1 PHE 2 -8.360 -4.666 3.041 17 HE2 PHE 2 HE2 PHE 2 -6.501 -3.816 6.776 18 HZ PHE 2 HZ PHE 2 -7.935 -5.252 5.389 19 HE3 9KK 3 HE3 MEB 3 -6.627 9.427 2.399 20 HE2 9KK 3 HE2 MEB 3 -4.939 8.917 2.387 21 HE1 9KK 3 HE1 MEB 3 -6.009 8.462 1.060 22 HD2 9KK 3 HD1 MEB 3 -6.253 7.550 3.924 23 HD3 9KK 3 HD2 MEB 3 -7.337 7.100 2.598 24 HG2 9KK 3 HG1 MEB 3 -5.400 6.128 1.397 25 HG3 9KK 3 HG2 MEB 3 -4.385 6.499 2.791 26 HB2 9KK 3 HB1 MEB 3 -5.638 5.012 4.181 27 HB3 9KK 3 HB2 MEB 3 -6.829 4.747 2.913 28 HA 9KK 3 HA MEB 3 -5.137 3.630 1.535 29 HM1 9KK 3 HM1 MEB 3 -6.336 2.684 5.245 30 HM3 9KK 3 HM3 MEB 3 -4.979 1.572 5.093 31 HM2 9KK 3 HM2 MEB 3 -4.692 3.312 5.128 32 H CYS 4 HN CYS 4 -3.147 3.706 0.886 33 HA CYS 4 HA CYS 4 -0.883 3.577 2.583 34 HB2 CYS 4 HB2 CYS 4 -0.829 2.774 0.260 35 HB3 CYS 4 HB1 CYS 4 -1.096 4.417 -0.317 36 H THR 5 HN THR 5 -0.800 5.214 4.042 37 HA THR 5 HA THR 5 -1.198 7.963 3.151 38 HB THR 5 HB THR 5 -0.617 7.113 5.982 39 HG1 THR 5 HG1 THR 5 -2.559 6.102 4.572 40 HG21 THR 5 HG21 THR 5 -2.057 9.035 6.511 41 HG22 THR 5 HG22 THR 5 -2.293 9.331 4.789 42 HG23 THR 5 HG23 THR 5 -0.691 9.516 5.506 43 H TRP 6 HN TRP 6 1.026 6.898 2.049 44 HA TRP 6 HA TRP 6 3.390 7.434 3.596 45 HB2 TRP 6 HB2 TRP 6 3.176 5.703 1.737 46 HB3 TRP 6 HB1 TRP 6 3.177 7.044 0.607 47 HD1 TRP 6 HD1 TRP 6 5.485 8.418 0.339 48 HE1 TRP 6 HE1 TRP 6 7.926 7.710 0.760 49 HE3 TRP 6 HE3 TRP 6 4.640 4.273 3.198 50 HZ2 TRP 6 HZ2 TRP 6 9.303 5.654 2.117 51 HZ3 TRP 6 HZ3 TRP 6 6.569 2.987 4.012 52 HH2 TRP 6 HH2 TRP 6 8.850 3.662 3.480 53 H AIB 7 HN AIB 7 4.907 9.098 3.110 54 HB11 AIB 7 HB11 AIB 7 6.330 12.289 2.368 55 HB12 AIB 7 HB12 AIB 7 6.703 10.588 2.087 56 HB13 AIB 7 HB13 AIB 7 6.199 11.128 3.688 57 HB21 AIB 7 HB21 AIB 7 3.993 11.896 4.099 58 HB22 AIB 7 HB22 AIB 7 2.725 11.770 2.884 59 HB23 AIB 7 HB23 AIB 7 3.976 13.001 2.724 60 H GLY 8 HN GLY 8 2.725 12.225 1.035 61 HA2 GLY 8 HA2 GLY 8 2.605 13.142 -1.121 62 HA3 GLY 8 HA1 GLY 8 4.077 12.278 -1.545 63 H CYS 9 HN CYS 9 1.619 10.473 0.043 64 HA CYS 9 HA CYS 9 0.586 9.471 -2.508 65 HB2 CYS 9 HB2 CYS 9 2.570 8.102 -1.657 66 HB3 CYS 9 HB1 CYS 9 1.526 7.619 -0.327 67 H GLY 10 HN GLY 10 -1.443 8.358 -2.313 68 HA2 GLY 10 HA2 GLY 10 -2.707 8.165 0.282 69 HA3 GLY 10 HA1 GLY 10 -3.389 9.395 -0.775 70 H LYS 11 HN LYS 11 -2.052 6.315 -1.787 71 HA LYS 11 HA LYS 11 -4.343 5.779 -3.405 72 HB2 LYS 11 HB2 LYS 11 -1.896 4.128 -2.751 73 HB3 LYS 11 HB1 LYS 11 -3.127 3.637 -3.904 74 HG2 LYS 11 HG2 LYS 11 -1.565 6.195 -4.156 75 HG3 LYS 11 HG1 LYS 11 -1.058 4.668 -4.881 76 HD2 LYS 11 HD2 LYS 11 -3.204 4.577 -6.103 77 HD3 LYS 11 HD1 LYS 11 -3.631 6.149 -5.429 78 HE2 LYS 11 HE2 LYS 11 -1.231 5.593 -7.171 79 HE3 LYS 11 HE1 LYS 11 -2.744 6.304 -7.724 80 HZ1 LYS 11 HZ1 LYS 11 -2.367 8.151 -6.176 81 HZ2 LYS 11 HZ2 LYS 11 -1.131 8.022 -7.319 82 HZ3 LYS 11 HZ3 LYS 11 -0.876 7.479 -5.738 83 HA MMO 12 HA MER 12 -6.057 2.991 -0.354 84 HCB1 MMO 12 HB1 MER 12 -8.518 3.358 -0.492 85 HCB2 MMO 12 HB2 MER 12 -8.271 4.227 -2.001 86 HCG1 MMO 12 HG1 MER 12 -7.004 5.932 -0.867 87 HCG2 MMO 12 HG2 MER 12 -7.077 5.021 0.643 88 HCD1 MMO 12 HD1 MER 12 -8.696 6.838 0.639 89 HCD2 MMO 12 HD2 MER 12 -9.493 5.268 0.699 90 HH21 MMO 12 HH11 MER 12 -10.270 7.869 0.779 91 HH22 MMO 12 HH12 MER 12 -11.426 8.810 -0.106 92 HH11 MMO 12 HH21 MER 12 -11.902 8.295 -2.292 93 HC1 MMO 12 HM1 MER 12 -6.477 5.524 -3.432 94 HC2 MMO 12 HM2 MER 12 -7.109 3.904 -3.729 95 HC3 MMO 12 HM3 MER 12 -5.468 4.317 -4.229 96 HE MMO 12 HE MER 12 -9.570 5.737 -1.904 97 HH12 MMO 12 HH22 MER 12 -11.111 6.960 -3.064 98 H PHE 13 HN PHE 13 -6.710 0.940 -0.152 99 HA PHE 13 HA PHE 13 -7.456 -0.555 -2.567 100 HB2 PHE 13 HB2 PHE 13 -5.272 -1.315 -0.611 101 HB3 PHE 13 HB1 PHE 13 -5.820 -2.307 -1.958 102 HD1 PHE 13 HD1 PHE 13 -5.250 -1.740 -4.229 103 HD2 PHE 13 HD2 PHE 13 -3.917 0.651 -0.975 104 HE1 PHE 13 HE1 PHE 13 -3.620 -0.655 -5.709 105 HE2 PHE 13 HE2 PHE 13 -2.274 1.743 -2.448 106 HZ PHE 13 HZ PHE 13 -2.165 1.169 -4.805 107 H THR 14 HN THR 14 -8.444 -2.633 -2.102 108 HA THR 14 HA THR 14 -9.896 -2.552 0.444 109 HB THR 14 HB THR 14 -11.278 -2.597 -1.582 110 HG1 THR 14 HG1 THR 14 -11.753 -3.902 0.477 111 HG21 THR 14 HG21 THR 14 -11.353 -4.580 -3.016 112 HG22 THR 14 HG22 THR 14 -10.012 -5.284 -2.116 113 HG23 THR 14 HG23 THR 14 -9.763 -3.818 -3.063 114 H ARG 15 HN ARG 15 -7.205 -3.995 -0.763 115 HA ARG 15 HA ARG 15 -7.493 -6.240 1.114 116 HB2 ARG 15 HB2 ARG 15 -6.157 -6.294 -1.594 117 HB3 ARG 15 HB1 ARG 15 -6.018 -7.572 -0.397 118 HG2 ARG 15 HG2 ARG 15 -8.428 -7.947 -0.513 119 HG3 ARG 15 HG1 ARG 15 -8.567 -6.661 -1.712 120 HD2 ARG 15 HD2 ARG 15 -7.089 -7.919 -3.215 121 HD3 ARG 15 HD1 ARG 15 -6.989 -9.209 -2.019 122 HE ARG 15 HE ARG 15 -9.651 -8.482 -2.946 123 HH11 ARG 15 HH11 ARG 15 -6.928 -10.664 -3.173 124 HH12 ARG 15 HH12 ARG 15 -7.839 -11.929 -3.936 125 HH21 ARG 15 HH21 ARG 15 -10.862 -10.144 -3.936 126 HH22 ARG 15 HH22 ARG 15 -10.088 -11.641 -4.353 127 H SER 16 HN SER 16 -5.989 -6.304 2.617 128 HA SER 16 HA SER 16 -4.032 -4.313 2.897 129 HB2 SER 16 HB2 SER 16 -3.196 -5.824 4.770 130 HB3 SER 16 HB1 SER 16 -4.889 -5.338 4.872 131 HG SER 16 HG SER 16 -5.464 -7.347 4.670 132 HG3 B3D 17 HG2 B3D 17 -0.652 -9.478 1.088 133 HG2 B3D 17 HG1 B3D 17 -1.420 -8.998 2.594 134 HB B3D 17 HB B3D 17 -1.093 -7.042 0.929 135 H B3D 17 HN B3D 17 -3.839 -7.657 1.782 136 HA1 B3D 17 HA1 B3D 17 -1.925 -8.963 -0.860 137 HA2 B3D 17 HA2 B3D 17 -3.433 -8.104 -0.576 138 H GLU 18 HN GLU 18 -3.822 -6.351 -1.654 139 HA GLU 18 HA GLU 18 -1.997 -5.525 -3.691 140 HB2 GLU 18 HB2 GLU 18 -4.705 -4.455 -2.887 141 HB3 GLU 18 HB1 GLU 18 -3.818 -3.958 -4.322 142 HG2 GLU 18 HG2 GLU 18 -4.703 -6.778 -3.769 143 HG3 GLU 18 HG1 GLU 18 -5.604 -5.625 -4.749 144 H LEU 19 HN LEU 19 -3.114 -4.223 -0.621 145 HA LEU 19 HA LEU 19 -2.044 -1.638 -0.925 146 HB2 LEU 19 HB2 LEU 19 -3.686 -2.220 0.794 147 HB3 LEU 19 HB1 LEU 19 -2.527 -3.274 1.568 148 HG LEU 19 HG LEU 19 -2.980 -1.000 2.638 149 HD11 LEU 19 HD11 LEU 19 -1.158 -2.397 3.357 150 HD12 LEU 19 HD12 LEU 19 -0.635 -0.716 3.309 151 HD13 LEU 19 HD13 LEU 19 -0.150 -1.825 2.029 152 HD21 LEU 19 HD21 LEU 19 -1.610 0.859 1.786 153 HD22 LEU 19 HD22 LEU 19 -2.895 0.396 0.679 154 HD23 LEU 19 HD23 LEU 19 -1.233 -0.096 0.353 155 H GLN 20 HN GLN 20 -0.720 -4.518 0.700 156 HA GLN 20 HA GLN 20 1.785 -3.296 1.237 157 HB2 GLN 20 HB2 GLN 20 0.866 -5.198 2.535 158 HB3 GLN 20 HB1 GLN 20 1.125 -6.240 1.146 159 HG2 GLN 20 HG2 GLN 20 2.879 -6.448 2.859 160 HG3 GLN 20 HG1 GLN 20 3.501 -5.947 1.287 161 HE21 GLN 20 HE21 GLN 20 4.328 -3.874 1.037 162 HE22 GLN 20 HE22 GLN 20 4.706 -2.865 2.389 163 H HMR 21 HN B3R 21 0.753 -5.651 -1.235 164 HA HMR 21 HB B3R 21 3.306 -5.093 -2.591 165 HB2 HMR 21 HG1 B3R 21 2.929 -7.277 -3.716 166 HB3 HMR 21 HG2 B3R 21 1.286 -7.362 -3.102 167 HG2 HMR 21 HD1 B3R 21 2.228 -7.506 -0.802 168 HG3 HMR 21 HD2 B3R 21 3.831 -7.631 -1.529 169 HD2 HMR 21 HE1 B3R 21 2.885 -9.827 -0.955 170 HD3 HMR 21 HE2 B3R 21 3.193 -9.653 -2.681 171 HE HMR 21 HF B3R 21 0.595 -8.928 -2.439 172 HH1 HMR 21 HH11 B3R 21 2.412 -11.724 -1.396 173 HH21 HMR 21 HH21 B3R 21 -0.979 -12.033 -2.209 174 HH22 HMR 21 HH22 B3R 21 -1.192 -10.359 -2.613 175 HC1 HMR 21 HA1 B3R 21 1.672 -5.570 -4.711 176 HC2 HMR 21 HA2 B3R 21 0.487 -4.868 -3.615 177 HH2 HMR 21 HH12 B3R 21 1.064 -12.809 -1.520 178 H HIS 22 HN HIS 22 0.561 -2.777 -3.102 179 HA HIS 22 HA HIS 22 1.889 -1.084 -5.003 180 HB2 HIS 22 HB2 HIS 22 -0.330 -0.460 -4.566 181 HB3 HIS 22 HB1 HIS 22 -0.138 -0.648 -2.827 182 HD1 HIS 22 HD1 HIS 22 0.372 1.844 -5.603 183 HD2 HIS 22 HD2 HIS 22 1.069 1.483 -1.508 184 HE1 HIS 22 HE1 HIS 22 1.058 4.152 -4.772 185 H LYS 23 HN LYS 23 1.852 -1.314 -1.436 186 HA LYS 23 HA LYS 23 3.484 0.815 -0.828 187 HB2 LYS 23 HB2 LYS 23 2.254 -0.602 0.818 188 HB3 LYS 23 HB1 LYS 23 3.482 -1.843 0.618 189 HG2 LYS 23 HG2 LYS 23 4.111 -0.748 2.567 190 HG3 LYS 23 HG1 LYS 23 5.151 -0.034 1.334 191 HD2 LYS 23 HD2 LYS 23 4.308 1.721 2.752 192 HD3 LYS 23 HD1 LYS 23 3.561 1.866 1.162 193 HE2 LYS 23 HE2 LYS 23 1.514 0.906 1.954 194 HE3 LYS 23 HE1 LYS 23 2.254 0.470 3.493 195 HZ1 LYS 23 HZ1 LYS 23 1.820 3.246 2.525 196 HZ2 LYS 23 HZ2 LYS 23 2.491 2.808 4.018 197 HZ3 LYS 23 HZ3 LYS 23 0.873 2.451 3.680 198 H HMR 24 HN B3R 24 4.444 -2.496 -1.603 199 HA HMR 24 HB B3R 24 7.229 -1.621 -1.642 200 HB2 HMR 24 HG1 B3R 24 5.921 -4.376 -2.103 201 HB3 HMR 24 HG2 B3R 24 6.566 -3.824 -0.565 202 HG2 HMR 24 HD1 B3R 24 8.810 -3.760 -1.524 203 HG3 HMR 24 HD2 B3R 24 8.160 -4.320 -3.065 204 HD2 HMR 24 HE1 B3R 24 7.402 -6.380 -2.026 205 HD3 HMR 24 HE2 B3R 24 7.991 -5.821 -0.460 206 HE HMR 24 HF B3R 24 10.119 -5.767 -2.276 207 HH1 HMR 24 HH21 B3R 24 11.704 -7.405 -2.278 208 HH21 HMR 24 HH11 B3R 24 8.066 -8.113 -0.672 209 HH22 HMR 24 HH12 B3R 24 9.275 -9.355 -0.676 210 HC1 HMR 24 HA1 B3R 24 7.034 -3.149 -3.960 211 HC2 HMR 24 HA2 B3R 24 5.528 -2.248 -3.988 212 HH2 HMR 24 HH22 B3R 24 11.341 -8.955 -1.588 213 H THR 25 HN THR 25 5.582 0.012 -4.028 214 HA THR 25 HA THR 25 7.730 0.917 -5.732 215 HB THR 25 HB THR 25 5.380 1.380 -6.321 216 HG1 THR 25 HG1 THR 25 6.993 2.772 -7.140 217 HG21 THR 25 HG21 THR 25 4.437 1.780 -4.118 218 HG22 THR 25 HG22 THR 25 4.170 3.183 -5.151 219 HG23 THR 25 HG23 THR 25 5.438 3.220 -3.926 220 H HIS 26 HN HIS 26 6.683 1.473 -2.433 221 HA HIS 26 HA HIS 26 8.588 3.701 -2.196 222 HB2 HIS 26 HB2 HIS 26 6.774 2.665 -0.018 223 HB3 HIS 26 HB1 HIS 26 7.620 4.201 -0.067 224 HD1 HIS 26 HD1 HIS 26 6.629 5.833 -2.222 225 HD2 HIS 26 HD2 HIS 26 4.228 2.857 -0.563 226 HE1 HIS 26 HE1 HIS 26 4.207 6.483 -2.716 227 HG B3T 27 HG B3T 27 9.406 -1.412 1.849 228 HOD1 B3T 27 HD1 B3T 27 7.696 -2.313 1.010 229 H1D2 B3T 27 HD21 B3T 27 9.226 0.832 2.797 230 H2D2 B3T 27 HD22 B3T 27 7.807 -0.132 3.200 231 H3D2 B3T 27 HD23 B3T 27 7.714 1.086 1.928 232 HB B3T 27 HB B3T 27 10.329 0.533 0.652 233 HN B3T 27 HN B3T 27 7.751 0.600 -0.724 234 HA B3T 27 HA1 B3T 27 10.151 -0.708 -1.721 235 HAA B3T 27 HA2 B3T 27 9.499 -1.976 -0.688 236 H GLY 28 HN GLY 28 11.290 -3.310 -1.118 237 HA2 GLY 28 HA2 GLY 28 13.584 -3.868 -1.017 238 HA3 GLY 28 HA1 GLY 28 13.878 -2.394 -0.107 239 H GLU 29 HN GLU 29 13.173 -2.325 2.121 240 HA GLU 29 HA GLU 29 13.810 -4.753 3.477 241 HB2 GLU 29 HB2 GLU 29 12.780 -2.131 4.582 242 HB3 GLU 29 HB1 GLU 29 13.400 -3.455 5.547 243 HG2 GLU 29 HG2 GLU 29 15.194 -2.025 5.448 244 HG3 GLU 29 HG1 GLU 29 15.552 -3.166 4.156 245 H LYS 30 HN LYS 30 10.867 -2.772 3.249 246 HA LYS 30 HA LYS 30 9.328 -4.916 4.498 247 HB2 LYS 30 HB2 LYS 30 8.908 -2.594 5.218 248 HB3 LYS 30 HB1 LYS 30 8.460 -2.163 3.576 249 HG2 LYS 30 HG2 LYS 30 6.607 -3.835 3.727 250 HG3 LYS 30 HG1 LYS 30 7.003 -4.022 5.437 251 HD2 LYS 30 HD2 LYS 30 6.240 -1.422 4.107 252 HD3 LYS 30 HD1 LYS 30 5.140 -2.441 5.038 253 HE2 LYS 30 HE2 LYS 30 7.666 -1.190 6.115 254 HE3 LYS 30 HE1 LYS 30 6.047 -0.533 6.333 255 HZ1 LYS 30 HZ1 LYS 30 7.039 -3.146 7.333 256 HZ2 LYS 30 HZ2 LYS 30 5.442 -2.610 7.469 257 HZ3 LYS 30 HZ3 LYS 30 6.680 -1.781 8.262 258 HN1 NH2 31 HN1 NH2 31 9.236 -6.494 2.988 259 HN2 NH2 31 HN2 NH2 31 8.447 -6.331 1.458 Start of MODEL 9 1 H2 PRO 1 HT1 PRO 1 -10.207 1.135 1.824 2 H3 PRO 1 HT2 PRO 1 -11.548 1.778 2.495 3 HA PRO 1 HA PRO 1 -11.322 0.804 4.362 4 HB2 PRO 1 HB2 PRO 1 -10.029 -1.678 3.928 5 HB3 PRO 1 HB1 PRO 1 -11.732 -1.408 4.332 6 HG2 PRO 1 HG2 PRO 1 -10.463 -1.814 1.682 7 HG3 PRO 1 HG1 PRO 1 -12.086 -2.255 2.238 8 HD2 PRO 1 HD2 PRO 1 -11.741 -0.200 0.581 9 HD3 PRO 1 HD1 PRO 1 -12.924 -0.107 1.896 10 H PHE 2 HN PHE 2 -8.626 -0.420 2.333 11 HA PHE 2 HA PHE 2 -6.760 0.444 4.405 12 HB2 PHE 2 HB2 PHE 2 -6.276 -1.120 1.857 13 HB3 PHE 2 HB1 PHE 2 -5.080 -0.813 3.112 14 HD1 PHE 2 HD1 PHE 2 -7.818 -2.900 2.051 15 HD2 PHE 2 HD2 PHE 2 -5.413 -1.794 5.381 16 HE1 PHE 2 HE1 PHE 2 -8.540 -4.926 3.240 17 HE2 PHE 2 HE2 PHE 2 -6.126 -3.828 6.573 18 HZ PHE 2 HZ PHE 2 -7.692 -5.394 5.501 19 HE3 9KK 3 HE3 MEB 3 -6.221 8.210 1.083 20 HE2 9KK 3 HE2 MEB 3 -6.746 9.118 2.499 21 HE1 9KK 3 HE1 MEB 3 -5.058 8.629 2.341 22 HD2 9KK 3 HD1 MEB 3 -6.242 7.191 3.923 23 HD3 9KK 3 HD2 MEB 3 -7.420 6.779 2.667 24 HG2 9KK 3 HG1 MEB 3 -5.581 5.852 1.294 25 HG3 9KK 3 HG2 MEB 3 -4.454 6.202 2.606 26 HB2 9KK 3 HB1 MEB 3 -5.642 4.687 4.071 27 HB3 9KK 3 HB2 MEB 3 -6.844 4.379 2.823 28 HA 9KK 3 HA MEB 3 -5.102 3.380 1.400 29 HM1 9KK 3 HM1 MEB 3 -4.051 2.489 4.692 30 HM3 9KK 3 HM3 MEB 3 -5.695 2.171 5.243 31 HM2 9KK 3 HM2 MEB 3 -4.733 0.870 4.538 32 H CYS 4 HN CYS 4 -3.078 3.476 0.794 33 HA CYS 4 HA CYS 4 -0.844 3.504 2.540 34 HB2 CYS 4 HB2 CYS 4 -0.577 2.690 0.266 35 HB3 CYS 4 HB1 CYS 4 -1.075 4.250 -0.383 36 H THR 5 HN THR 5 -0.641 5.153 3.937 37 HA THR 5 HA THR 5 -1.178 7.869 2.975 38 HB THR 5 HB THR 5 -0.683 7.161 5.859 39 HG1 THR 5 HG1 THR 5 -2.632 6.149 4.343 40 HG21 THR 5 HG21 THR 5 -2.392 9.256 4.500 41 HG22 THR 5 HG22 THR 5 -0.813 9.535 5.236 42 HG23 THR 5 HG23 THR 5 -2.184 9.065 6.242 43 H TRP 6 HN TRP 6 1.171 6.516 2.159 44 HA TRP 6 HA TRP 6 3.454 7.252 3.639 45 HB2 TRP 6 HB2 TRP 6 3.400 5.579 1.765 46 HB3 TRP 6 HB1 TRP 6 3.213 6.914 0.642 47 HD1 TRP 6 HD1 TRP 6 5.355 8.504 0.256 48 HE1 TRP 6 HE1 TRP 6 7.869 8.062 0.578 49 HE3 TRP 6 HE3 TRP 6 5.069 4.344 3.206 50 HZ2 TRP 6 HZ2 TRP 6 9.511 6.189 1.908 51 HZ3 TRP 6 HZ3 TRP 6 7.157 3.285 3.955 52 HH2 TRP 6 HH2 TRP 6 9.330 4.188 3.319 53 H AIB 7 HN AIB 7 4.848 9.002 3.365 54 HB11 AIB 7 HB11 AIB 7 6.610 10.676 2.701 55 HB12 AIB 7 HB12 AIB 7 5.880 11.068 4.258 56 HB13 AIB 7 HB13 AIB 7 6.087 12.325 3.039 57 HB21 AIB 7 HB21 AIB 7 2.491 11.585 3.031 58 HB22 AIB 7 HB22 AIB 7 3.697 12.864 3.198 59 HB23 AIB 7 HB23 AIB 7 3.555 11.617 4.437 60 H GLY 8 HN GLY 8 2.809 12.359 1.306 61 HA2 GLY 8 HA2 GLY 8 3.017 13.403 -0.799 62 HA3 GLY 8 HA1 GLY 8 4.398 12.372 -1.146 63 H CYS 9 HN CYS 9 2.168 10.370 0.114 64 HA CYS 9 HA CYS 9 1.068 9.704 -2.534 65 HB2 CYS 9 HB2 CYS 9 2.785 8.130 -1.464 66 HB3 CYS 9 HB1 CYS 9 1.543 7.765 -0.275 67 H GLY 10 HN GLY 10 -0.796 7.845 -1.784 68 HA2 GLY 10 HA2 GLY 10 -2.483 8.176 0.301 69 HA3 GLY 10 HA1 GLY 10 -2.863 9.563 -0.710 70 H LYS 11 HN LYS 11 -2.330 6.060 -1.079 71 HA LYS 11 HA LYS 11 -4.437 6.044 -3.132 72 HB2 LYS 11 HB2 LYS 11 -2.194 4.063 -2.680 73 HB3 LYS 11 HB1 LYS 11 -3.372 3.994 -3.981 74 HG2 LYS 11 HG2 LYS 11 -1.347 6.189 -3.581 75 HG3 LYS 11 HG1 LYS 11 -1.199 4.851 -4.721 76 HD2 LYS 11 HD2 LYS 11 -3.269 5.622 -5.831 77 HD3 LYS 11 HD1 LYS 11 -3.316 7.000 -4.732 78 HE2 LYS 11 HE2 LYS 11 -1.147 7.751 -5.582 79 HE3 LYS 11 HE1 LYS 11 -1.104 6.374 -6.683 80 HZ1 LYS 11 HZ1 LYS 11 -3.104 7.222 -7.748 81 HZ2 LYS 11 HZ2 LYS 11 -1.852 8.356 -7.814 82 HZ3 LYS 11 HZ3 LYS 11 -3.116 8.556 -6.707 83 HA MMO 12 HA MER 12 -6.325 3.130 -0.322 84 HCB1 MMO 12 HB1 MER 12 -8.791 3.358 -0.799 85 HCB2 MMO 12 HB2 MER 12 -8.364 4.297 -2.220 86 HCG1 MMO 12 HG1 MER 12 -7.216 5.922 -0.765 87 HCG2 MMO 12 HG2 MER 12 -7.717 4.981 0.641 88 HCD1 MMO 12 HD1 MER 12 -10.061 5.336 0.040 89 HCD2 MMO 12 HD2 MER 12 -9.557 6.298 -1.347 90 HH21 MMO 12 HH11 MER 12 -10.891 7.579 -1.371 91 HH22 MMO 12 HH12 MER 12 -11.374 9.173 -0.882 92 HH11 MMO 12 HH21 MER 12 -10.454 10.136 0.995 93 HC1 MMO 12 HM1 MER 12 -7.072 3.980 -3.810 94 HC2 MMO 12 HM2 MER 12 -5.455 4.606 -4.123 95 HC3 MMO 12 HM3 MER 12 -6.665 5.634 -3.357 96 HE MMO 12 HE MER 12 -8.637 7.172 1.271 97 HH12 MMO 12 HH22 MER 12 -9.271 9.273 1.926 98 H PHE 13 HN PHE 13 -7.134 1.068 -0.135 99 HA PHE 13 HA PHE 13 -7.321 -0.552 -2.565 100 HB2 PHE 13 HB2 PHE 13 -5.393 -1.123 -0.303 101 HB3 PHE 13 HB1 PHE 13 -5.655 -2.137 -1.718 102 HD1 PHE 13 HD1 PHE 13 -5.015 -1.273 -3.967 103 HD2 PHE 13 HD2 PHE 13 -3.957 0.720 -0.367 104 HE1 PHE 13 HE1 PHE 13 -3.303 0.009 -5.181 105 HE2 PHE 13 HE2 PHE 13 -2.243 2.000 -1.570 106 HZ PHE 13 HZ PHE 13 -1.917 1.650 -3.984 107 H THR 14 HN THR 14 -8.043 -2.736 -2.150 108 HA THR 14 HA THR 14 -10.070 -2.741 -0.045 109 HB THR 14 HB THR 14 -9.754 -4.610 -2.405 110 HG1 THR 14 HG1 THR 14 -10.389 -2.876 -3.458 111 HG21 THR 14 HG21 THR 14 -12.118 -5.144 -1.986 112 HG22 THR 14 HG22 THR 14 -12.096 -4.101 -0.564 113 HG23 THR 14 HG23 THR 14 -11.102 -5.556 -0.604 114 H ARG 15 HN ARG 15 -7.191 -4.432 -1.077 115 HA ARG 15 HA ARG 15 -7.499 -6.246 1.231 116 HB2 ARG 15 HB2 ARG 15 -5.948 -6.731 -1.315 117 HB3 ARG 15 HB1 ARG 15 -6.113 -7.857 0.019 118 HG2 ARG 15 HG2 ARG 15 -8.403 -6.862 -1.663 119 HG3 ARG 15 HG1 ARG 15 -7.549 -8.381 -1.928 120 HD2 ARG 15 HD2 ARG 15 -8.203 -9.095 0.355 121 HD3 ARG 15 HD1 ARG 15 -9.131 -7.607 0.523 122 HE ARG 15 HE ARG 15 -10.114 -8.684 -1.751 123 HH11 ARG 15 HH11 ARG 15 -9.681 -9.939 1.490 124 HH12 ARG 15 HH12 ARG 15 -11.005 -11.054 1.370 125 HH21 ARG 15 HH21 ARG 15 -11.856 -10.148 -1.908 126 HH22 ARG 15 HH22 ARG 15 -12.245 -11.166 -0.558 127 H SER 16 HN SER 16 -5.860 -6.419 2.658 128 HA SER 16 HA SER 16 -4.007 -4.285 2.850 129 HB2 SER 16 HB2 SER 16 -4.995 -5.525 4.804 130 HB3 SER 16 HB1 SER 16 -3.957 -6.888 4.395 131 HG SER 16 HG SER 16 -3.137 -4.272 5.152 132 HG3 B3D 17 HG2 B3D 17 -1.202 -8.882 2.444 133 HG2 B3D 17 HG1 B3D 17 -2.408 -9.651 1.424 134 HB B3D 17 HB B3D 17 -1.041 -6.934 0.859 135 H B3D 17 HN B3D 17 -3.830 -7.516 1.566 136 HA1 B3D 17 HA1 B3D 17 -1.775 -8.778 -1.011 137 HA2 B3D 17 HA2 B3D 17 -3.350 -8.061 -0.693 138 H GLU 18 HN GLU 18 -3.867 -6.210 -1.574 139 HA GLU 18 HA GLU 18 -2.304 -5.134 -3.667 140 HB2 GLU 18 HB2 GLU 18 -4.684 -3.917 -2.265 141 HB3 GLU 18 HB1 GLU 18 -4.060 -3.446 -3.838 142 HG2 GLU 18 HG2 GLU 18 -4.688 -5.590 -4.760 143 HG3 GLU 18 HG1 GLU 18 -5.226 -6.140 -3.174 144 H LEU 19 HN LEU 19 -3.119 -3.989 -0.409 145 HA LEU 19 HA LEU 19 -1.825 -1.512 -0.573 146 HB2 LEU 19 HB2 LEU 19 -3.457 -2.149 1.164 147 HB3 LEU 19 HB1 LEU 19 -2.291 -3.253 1.853 148 HG LEU 19 HG LEU 19 -2.643 -1.029 3.035 149 HD11 LEU 19 HD11 LEU 19 -0.285 -0.777 3.607 150 HD12 LEU 19 HD12 LEU 19 0.156 -1.783 2.226 151 HD13 LEU 19 HD13 LEU 19 -0.770 -2.472 3.561 152 HD21 LEU 19 HD21 LEU 19 -2.663 0.421 1.097 153 HD22 LEU 19 HD22 LEU 19 -1.000 -0.023 0.716 154 HD23 LEU 19 HD23 LEU 19 -1.360 0.873 2.191 155 H GLN 20 HN GLN 20 -0.662 -4.562 0.861 156 HA GLN 20 HA GLN 20 1.908 -3.634 1.473 157 HB2 GLN 20 HB2 GLN 20 0.838 -5.721 2.371 158 HB3 GLN 20 HB1 GLN 20 1.179 -6.490 0.829 159 HG2 GLN 20 HG2 GLN 20 2.854 -7.068 2.494 160 HG3 GLN 20 HG1 GLN 20 3.562 -6.152 1.164 161 HE21 GLN 20 HE21 GLN 20 1.640 -4.704 3.708 162 HE22 GLN 20 HE22 GLN 20 2.936 -3.816 4.434 163 H HMR 21 HN B3R 21 0.907 -5.701 -1.297 164 HA HMR 21 HB B3R 21 3.285 -4.599 -2.647 165 HB2 HMR 21 HG1 B3R 21 3.315 -6.722 -3.983 166 HB3 HMR 21 HG2 B3R 21 1.878 -7.280 -3.143 167 HG2 HMR 21 HD1 B3R 21 3.028 -7.613 -1.141 168 HG3 HMR 21 HD2 B3R 21 4.405 -6.646 -1.672 169 HD2 HMR 21 HE1 B3R 21 3.569 -9.267 -2.899 170 HD3 HMR 21 HE2 B3R 21 4.849 -9.081 -1.703 171 HE HMR 21 HF B3R 21 5.072 -7.518 -4.157 172 HH1 HMR 21 HH11 B3R 21 6.084 -10.292 -2.288 173 HH21 HMR 21 HH21 B3R 21 8.033 -9.152 -4.981 174 HH22 HMR 21 HH22 B3R 21 6.964 -7.844 -5.385 175 HC1 HMR 21 HA1 B3R 21 1.570 -5.448 -4.681 176 HC2 HMR 21 HA2 B3R 21 0.479 -4.718 -3.504 177 HH2 HMR 21 HH12 B3R 21 7.530 -10.550 -3.209 178 H HIS 22 HN HIS 22 0.654 -2.605 -2.996 179 HA HIS 22 HA HIS 22 1.923 -0.936 -4.996 180 HB2 HIS 22 HB2 HIS 22 -0.299 -0.304 -4.557 181 HB3 HIS 22 HB1 HIS 22 -0.101 -0.484 -2.818 182 HD1 HIS 22 HD1 HIS 22 0.300 2.015 -5.585 183 HD2 HIS 22 HD2 HIS 22 1.203 1.624 -1.534 184 HE1 HIS 22 HE1 HIS 22 0.969 4.333 -4.755 185 H LYS 23 HN LYS 23 1.891 -1.234 -1.434 186 HA LYS 23 HA LYS 23 3.641 0.796 -0.787 187 HB2 LYS 23 HB2 LYS 23 2.381 -0.559 0.867 188 HB3 LYS 23 HB1 LYS 23 3.464 -1.908 0.565 189 HG2 LYS 23 HG2 LYS 23 4.181 -0.879 2.576 190 HG3 LYS 23 HG1 LYS 23 5.352 -0.443 1.330 191 HD2 LYS 23 HD2 LYS 23 4.892 1.525 2.609 192 HD3 LYS 23 HD1 LYS 23 4.120 1.714 1.036 193 HE2 LYS 23 HE2 LYS 23 2.601 2.470 2.744 194 HE3 LYS 23 HE1 LYS 23 1.976 0.978 2.045 195 HZ1 LYS 23 HZ1 LYS 23 2.816 -0.239 3.943 196 HZ2 LYS 23 HZ2 LYS 23 1.808 1.014 4.468 197 HZ3 LYS 23 HZ3 LYS 23 3.484 1.170 4.595 198 H HMR 24 HN B3R 24 4.386 -2.560 -1.608 199 HA HMR 24 HB B3R 24 7.205 -1.841 -1.759 200 HB2 HMR 24 HG1 B3R 24 5.767 -4.517 -2.257 201 HB3 HMR 24 HG2 B3R 24 6.423 -4.032 -0.701 202 HG2 HMR 24 HD1 B3R 24 8.673 -4.011 -1.661 203 HG3 HMR 24 HD2 B3R 24 8.006 -4.524 -3.210 204 HD2 HMR 24 HE1 B3R 24 7.205 -6.584 -2.223 205 HD3 HMR 24 HE2 B3R 24 7.784 -6.071 -0.637 206 HE HMR 24 HF B3R 24 9.906 -6.049 -2.506 207 HH1 HMR 24 HH21 B3R 24 11.506 -7.682 -2.413 208 HH21 HMR 24 HH11 B3R 24 7.904 -8.249 -0.672 209 HH22 HMR 24 HH12 B3R 24 9.105 -9.498 -0.608 210 HC1 HMR 24 HA1 B3R 24 6.821 -3.325 -4.088 211 HC2 HMR 24 HA2 B3R 24 5.397 -2.299 -4.051 212 HH2 HMR 24 HH22 B3R 24 11.162 -9.174 -1.602 213 H THR 25 HN THR 25 5.616 -0.068 -4.154 214 HA THR 25 HA THR 25 7.903 0.650 -5.770 215 HB THR 25 HB THR 25 5.639 1.253 -6.528 216 HG1 THR 25 HG1 THR 25 7.668 2.565 -6.917 217 HG21 THR 25 HG21 THR 25 4.570 1.768 -4.402 218 HG22 THR 25 HG22 THR 25 4.462 3.152 -5.489 219 HG23 THR 25 HG23 THR 25 5.643 3.150 -4.179 220 H HIS 26 HN HIS 26 6.603 1.502 -2.588 221 HA HIS 26 HA HIS 26 8.569 3.633 -2.278 222 HB2 HIS 26 HB2 HIS 26 6.742 2.494 -0.158 223 HB3 HIS 26 HB1 HIS 26 7.634 4.004 -0.081 224 HD1 HIS 26 HD1 HIS 26 6.746 5.780 -2.175 225 HD2 HIS 26 HD2 HIS 26 4.205 2.839 -0.674 226 HE1 HIS 26 HE1 HIS 26 4.357 6.566 -2.633 227 HG B3T 27 HG B3T 27 9.522 -1.455 1.719 228 HOD1 B3T 27 HD1 B3T 27 7.247 -1.203 0.011 229 H1D2 B3T 27 HD21 B3T 27 8.908 0.754 2.545 230 H2D2 B3T 27 HD22 B3T 27 7.590 -0.384 2.822 231 H3D2 B3T 27 HD23 B3T 27 7.494 0.772 1.495 232 HB B3T 27 HB B3T 27 10.378 0.446 0.495 233 HN B3T 27 HN B3T 27 7.822 0.475 -0.923 234 HA B3T 27 HA1 B3T 27 10.198 -0.756 -1.930 235 HAA B3T 27 HA2 B3T 27 9.693 -2.074 -0.880 236 H GLY 28 HN GLY 28 12.311 -0.462 -2.217 237 HA2 GLY 28 HA2 GLY 28 14.205 -2.167 -0.962 238 HA3 GLY 28 HA1 GLY 28 14.576 -0.812 -2.015 239 H GLU 29 HN GLU 29 13.049 1.034 -0.298 240 HA GLU 29 HA GLU 29 15.070 1.335 1.813 241 HB2 GLU 29 HB2 GLU 29 14.920 3.147 0.091 242 HB3 GLU 29 HB1 GLU 29 13.277 3.464 0.627 243 HG2 GLU 29 HG2 GLU 29 14.935 5.028 1.555 244 HG3 GLU 29 HG1 GLU 29 14.045 4.135 2.788 245 H LYS 30 HN LYS 30 13.908 -0.130 3.187 246 HA LYS 30 HA LYS 30 11.683 1.207 4.551 247 HB2 LYS 30 HB2 LYS 30 10.755 -0.557 3.068 248 HB3 LYS 30 HB1 LYS 30 11.740 -1.750 3.904 249 HG2 LYS 30 HG2 LYS 30 10.565 -1.219 5.996 250 HG3 LYS 30 HG1 LYS 30 9.543 -0.084 5.112 251 HD2 LYS 30 HD2 LYS 30 8.709 -1.910 3.720 252 HD3 LYS 30 HD1 LYS 30 9.746 -3.051 4.585 253 HE2 LYS 30 HE2 LYS 30 7.545 -1.398 5.820 254 HE3 LYS 30 HE1 LYS 30 7.423 -3.105 5.393 255 HZ1 LYS 30 HZ1 LYS 30 9.365 -1.987 7.337 256 HZ2 LYS 30 HZ2 LYS 30 9.124 -3.622 6.986 257 HZ3 LYS 30 HZ3 LYS 30 7.909 -2.734 7.755 258 HN1 NH2 31 HN1 NH2 31 13.390 1.818 5.972 259 HN2 NH2 31 HN2 NH2 31 13.986 0.709 7.155 Start of MODEL 10 1 H2 PRO 1 HT1 PRO 1 -11.590 -0.232 4.550 2 H3 PRO 1 HT2 PRO 1 -12.503 -0.884 3.363 3 HA PRO 1 HA PRO 1 -10.730 -1.032 2.253 4 HB2 PRO 1 HB2 PRO 1 -10.149 1.728 1.710 5 HB3 PRO 1 HB1 PRO 1 -10.956 0.550 0.664 6 HG2 PRO 1 HG2 PRO 1 -12.226 2.697 1.816 7 HG3 PRO 1 HG1 PRO 1 -13.034 1.203 1.316 8 HD2 PRO 1 HD2 PRO 1 -12.120 2.034 4.054 9 HD3 PRO 1 HD1 PRO 1 -13.637 1.254 3.567 10 H PHE 2 HN PHE 2 -8.403 -0.074 1.870 11 HA PHE 2 HA PHE 2 -7.238 0.585 4.498 12 HB2 PHE 2 HB2 PHE 2 -5.964 -1.079 2.309 13 HB3 PHE 2 HB1 PHE 2 -5.288 -0.738 3.897 14 HD1 PHE 2 HD1 PHE 2 -7.548 -2.812 1.990 15 HD2 PHE 2 HD2 PHE 2 -6.279 -1.766 5.913 16 HE1 PHE 2 HE1 PHE 2 -8.610 -4.850 2.875 17 HE2 PHE 2 HE2 PHE 2 -7.337 -3.798 6.801 18 HZ PHE 2 HZ PHE 2 -8.464 -5.364 5.281 19 HE3 9KK 3 HE3 MEB 3 -5.533 9.383 3.856 20 HE2 9KK 3 HE2 MEB 3 -4.028 8.578 3.410 21 HE1 9KK 3 HE1 MEB 3 -5.369 8.640 2.264 22 HD2 9KK 3 HD1 MEB 3 -5.363 7.180 4.905 23 HD3 9KK 3 HD2 MEB 3 -6.714 7.251 3.763 24 HG2 9KK 3 HG1 MEB 3 -5.348 6.148 2.061 25 HG3 9KK 3 HG2 MEB 3 -3.979 6.107 3.175 26 HB2 9KK 3 HB1 MEB 3 -5.252 4.691 4.693 27 HB3 9KK 3 HB2 MEB 3 -6.627 4.737 3.600 28 HA 9KK 3 HA MEB 3 -5.245 3.605 1.866 29 HM1 9KK 3 HM1 MEB 3 -4.840 2.784 5.406 30 HM3 9KK 3 HM3 MEB 3 -6.583 2.543 5.429 31 HM2 9KK 3 HM2 MEB 3 -5.503 1.162 5.227 32 H CYS 4 HN CYS 4 -3.259 4.058 1.174 33 HA CYS 4 HA CYS 4 -1.020 2.736 2.209 34 HB2 CYS 4 HB2 CYS 4 -1.051 3.301 -0.108 35 HB3 CYS 4 HB1 CYS 4 -1.239 5.014 0.248 36 H THR 5 HN THR 5 -2.218 5.959 2.736 37 HA THR 5 HA THR 5 -1.710 7.638 4.133 38 HB THR 5 HB THR 5 -0.825 7.050 6.392 39 HG1 THR 5 HG1 THR 5 -0.046 4.809 5.106 40 HG21 THR 5 HG21 THR 5 -2.764 5.703 7.052 41 HG22 THR 5 HG22 THR 5 -3.077 5.328 5.358 42 HG23 THR 5 HG23 THR 5 -3.214 6.989 5.934 43 H TRP 6 HN TRP 6 0.531 6.571 2.247 44 HA TRP 6 HA TRP 6 2.920 7.521 3.533 45 HB2 TRP 6 HB2 TRP 6 2.833 5.724 1.742 46 HB3 TRP 6 HB1 TRP 6 2.496 7.006 0.590 47 HD1 TRP 6 HD1 TRP 6 4.499 8.845 0.227 48 HE1 TRP 6 HE1 TRP 6 7.047 8.540 0.378 49 HE3 TRP 6 HE3 TRP 6 4.636 4.500 2.905 50 HZ2 TRP 6 HZ2 TRP 6 8.874 6.702 1.487 51 HZ3 TRP 6 HZ3 TRP 6 6.825 3.534 3.470 52 HH2 TRP 6 HH2 TRP 6 8.893 4.612 2.775 53 H AIB 7 HN AIB 7 3.870 9.475 3.303 54 HB11 AIB 7 HB11 AIB 7 4.417 11.707 4.200 55 HB12 AIB 7 HB12 AIB 7 4.433 12.978 2.978 56 HB13 AIB 7 HB13 AIB 7 5.302 11.470 2.693 57 HB21 AIB 7 HB21 AIB 7 1.988 13.023 2.986 58 HB22 AIB 7 HB22 AIB 7 2.024 11.782 4.238 59 HB23 AIB 7 HB23 AIB 7 1.075 11.527 2.775 60 H GLY 8 HN GLY 8 1.354 12.362 1.080 61 HA2 GLY 8 HA2 GLY 8 1.493 13.517 -0.959 62 HA3 GLY 8 HA1 GLY 8 3.089 12.825 -1.218 63 H CYS 9 HN CYS 9 1.283 10.298 -0.259 64 HA CYS 9 HA CYS 9 0.975 9.427 -3.022 65 HB2 CYS 9 HB2 CYS 9 2.205 8.026 -1.357 66 HB3 CYS 9 HB1 CYS 9 0.693 7.811 -0.483 67 H GLY 10 HN GLY 10 -0.986 8.665 -0.137 68 HA2 GLY 10 HA2 GLY 10 -3.251 8.763 0.214 69 HA3 GLY 10 HA1 GLY 10 -3.318 9.966 -1.060 70 H LYS 11 HN LYS 11 -2.696 6.459 -0.832 71 HA LYS 11 HA LYS 11 -4.622 6.082 -3.026 72 HB2 LYS 11 HB2 LYS 11 -2.241 4.373 -2.269 73 HB3 LYS 11 HB1 LYS 11 -3.408 3.963 -3.515 74 HG2 LYS 11 HG2 LYS 11 -1.585 6.360 -3.543 75 HG3 LYS 11 HG1 LYS 11 -1.342 4.863 -4.446 76 HD2 LYS 11 HD2 LYS 11 -3.586 5.304 -5.528 77 HD3 LYS 11 HD1 LYS 11 -3.524 6.909 -4.796 78 HE2 LYS 11 HE2 LYS 11 -1.323 7.249 -5.934 79 HE3 LYS 11 HE1 LYS 11 -1.591 5.727 -6.780 80 HZ1 LYS 11 HZ1 LYS 11 -2.279 7.510 -8.174 81 HZ2 LYS 11 HZ2 LYS 11 -3.245 8.180 -6.961 82 HZ3 LYS 11 HZ3 LYS 11 -3.670 6.699 -7.659 83 HA MMO 12 HA MER 12 -6.268 3.050 -0.134 84 HCB1 MMO 12 HB1 MER 12 -8.756 3.182 -0.376 85 HCB2 MMO 12 HB2 MER 12 -8.524 4.196 -1.791 86 HCG1 MMO 12 HG1 MER 12 -7.574 5.939 -0.494 87 HCG2 MMO 12 HG2 MER 12 -7.450 4.897 0.927 88 HCD1 MMO 12 HD1 MER 12 -9.339 6.445 1.105 89 HCD2 MMO 12 HD2 MER 12 -9.867 4.764 1.070 90 HH21 MMO 12 HH11 MER 12 -11.715 5.398 1.393 91 HH22 MMO 12 HH12 MER 12 -13.249 5.610 0.615 92 HH11 MMO 12 HH21 MER 12 -13.346 6.133 -1.625 93 HC1 MMO 12 HM1 MER 12 -5.655 4.575 -3.915 94 HC2 MMO 12 HM2 MER 12 -6.760 5.702 -3.127 95 HC3 MMO 12 HM3 MER 12 -7.285 4.058 -3.489 96 HE MMO 12 HE MER 12 -9.866 6.061 -1.505 97 HH12 MMO 12 HH22 MER 12 -11.883 6.325 -2.539 98 H PHE 13 HN PHE 13 -6.893 0.956 -0.058 99 HA PHE 13 HA PHE 13 -7.231 -0.468 -2.607 100 HB2 PHE 13 HB2 PHE 13 -5.322 -1.229 -0.381 101 HB3 PHE 13 HB1 PHE 13 -5.594 -2.143 -1.865 102 HD1 PHE 13 HD1 PHE 13 -4.847 -1.255 -4.012 103 HD2 PHE 13 HD2 PHE 13 -3.958 0.716 -0.351 104 HE1 PHE 13 HE1 PHE 13 -3.132 0.086 -5.154 105 HE2 PHE 13 HE2 PHE 13 -2.242 2.060 -1.485 106 HZ PHE 13 HZ PHE 13 -1.830 1.747 -3.893 107 H THR 14 HN THR 14 -8.280 -2.520 -2.420 108 HA THR 14 HA THR 14 -10.030 -2.617 -0.087 109 HB THR 14 HB THR 14 -11.048 -2.676 -2.353 110 HG1 THR 14 HG1 THR 14 -11.893 -5.113 -1.631 111 HG21 THR 14 HG21 THR 14 -9.294 -3.987 -3.483 112 HG22 THR 14 HG22 THR 14 -10.896 -4.688 -3.713 113 HG23 THR 14 HG23 THR 14 -9.778 -5.406 -2.557 114 H ARG 15 HN ARG 15 -7.144 -3.907 -0.932 115 HA ARG 15 HA ARG 15 -7.517 -6.138 0.929 116 HB2 ARG 15 HB2 ARG 15 -6.113 -6.259 -1.743 117 HB3 ARG 15 HB1 ARG 15 -5.916 -7.475 -0.490 118 HG2 ARG 15 HG2 ARG 15 -8.178 -8.142 -0.653 119 HG3 ARG 15 HG1 ARG 15 -8.584 -6.750 -1.657 120 HD2 ARG 15 HD2 ARG 15 -7.126 -7.613 -3.429 121 HD3 ARG 15 HD1 ARG 15 -6.739 -9.007 -2.426 122 HE ARG 15 HE ARG 15 -9.027 -9.722 -2.643 123 HH11 ARG 15 HH11 ARG 15 -8.093 -7.085 -4.757 124 HH12 ARG 15 HH12 ARG 15 -9.298 -7.464 -5.954 125 HH21 ARG 15 HH21 ARG 15 -10.632 -10.191 -4.206 126 HH22 ARG 15 HH22 ARG 15 -10.738 -9.218 -5.638 127 H SER 16 HN SER 16 -5.996 -6.259 2.433 128 HA SER 16 HA SER 16 -4.097 -4.157 2.672 129 HB2 SER 16 HB2 SER 16 -5.250 -5.252 4.612 130 HB3 SER 16 HB1 SER 16 -4.277 -6.692 4.319 131 HG SER 16 HG SER 16 -2.988 -5.691 5.678 132 HG3 B3D 17 HG2 B3D 17 -2.701 -9.685 1.541 133 HG2 B3D 17 HG1 B3D 17 -1.000 -9.646 1.100 134 HB B3D 17 HB B3D 17 -1.107 -7.069 1.104 135 H B3D 17 HN B3D 17 -3.960 -7.507 1.650 136 HA1 B3D 17 HA1 B3D 17 -1.710 -8.846 -0.825 137 HA2 B3D 17 HA2 B3D 17 -3.320 -8.171 -0.629 138 H GLU 18 HN GLU 18 -3.820 -6.370 -1.600 139 HA GLU 18 HA GLU 18 -2.199 -5.291 -3.610 140 HB2 GLU 18 HB2 GLU 18 -4.685 -4.220 -2.283 141 HB3 GLU 18 HB1 GLU 18 -3.949 -3.496 -3.705 142 HG2 GLU 18 HG2 GLU 18 -4.374 -5.479 -4.992 143 HG3 GLU 18 HG1 GLU 18 -4.969 -6.320 -3.563 144 H LEU 19 HN LEU 19 -3.000 -4.082 -0.372 145 HA LEU 19 HA LEU 19 -1.727 -1.593 -0.639 146 HB2 LEU 19 HB2 LEU 19 -3.315 -1.979 1.123 147 HB3 LEU 19 HB1 LEU 19 -2.326 -3.260 1.797 148 HG LEU 19 HG LEU 19 -0.593 -1.600 2.375 149 HD11 LEU 19 HD11 LEU 19 -2.625 0.427 1.451 150 HD12 LEU 19 HD12 LEU 19 -1.093 0.066 0.657 151 HD13 LEU 19 HD13 LEU 19 -1.104 0.774 2.269 152 HD21 LEU 19 HD21 LEU 19 -1.806 -0.568 4.223 153 HD22 LEU 19 HD22 LEU 19 -2.269 -2.257 4.018 154 HD23 LEU 19 HD23 LEU 19 -3.335 -0.975 3.449 155 H GLN 20 HN GLN 20 -0.561 -4.607 0.851 156 HA GLN 20 HA GLN 20 2.016 -3.614 1.446 157 HB2 GLN 20 HB2 GLN 20 1.011 -5.595 2.533 158 HB3 GLN 20 HB1 GLN 20 1.159 -6.479 1.026 159 HG2 GLN 20 HG2 GLN 20 2.937 -7.076 2.549 160 HG3 GLN 20 HG1 GLN 20 3.579 -6.268 1.122 161 HE21 GLN 20 HE21 GLN 20 1.997 -4.542 3.721 162 HE22 GLN 20 HE22 GLN 20 3.421 -3.759 4.316 163 H HMR 21 HN B3R 21 1.068 -5.960 -1.091 164 HA HMR 21 HB B3R 21 3.499 -5.134 -2.516 165 HB2 HMR 21 HG1 B3R 21 2.984 -7.254 -3.894 166 HB3 HMR 21 HG2 B3R 21 1.616 -7.553 -2.836 167 HG2 HMR 21 HD1 B3R 21 3.105 -7.828 -0.943 168 HG3 HMR 21 HD2 B3R 21 4.496 -7.463 -1.965 169 HD2 HMR 21 HE1 B3R 21 3.842 -9.432 -3.386 170 HD3 HMR 21 HE2 B3R 21 2.651 -9.842 -2.152 171 HE HMR 21 HF B3R 21 5.141 -9.550 -0.907 172 HH1 HMR 21 HH11 B3R 21 3.536 -11.699 -3.159 173 HH21 HMR 21 HH21 B3R 21 6.123 -12.884 -1.109 174 HH22 HMR 21 HH22 B3R 21 6.415 -11.354 -0.346 175 HC1 HMR 21 HA1 B3R 21 1.786 -5.619 -4.597 176 HC2 HMR 21 HA2 B3R 21 0.653 -4.962 -3.420 177 HH2 HMR 21 HH12 B3R 21 4.485 -13.080 -2.710 178 H HIS 22 HN HIS 22 0.748 -2.896 -2.829 179 HA HIS 22 HA HIS 22 1.895 -1.131 -4.785 180 HB2 HIS 22 HB2 HIS 22 -0.328 -0.629 -4.157 181 HB3 HIS 22 HB1 HIS 22 0.046 -0.746 -2.442 182 HD1 HIS 22 HD1 HIS 22 0.358 1.614 -5.381 183 HD2 HIS 22 HD2 HIS 22 1.125 1.505 -1.282 184 HE1 HIS 22 HE1 HIS 22 0.973 3.988 -4.687 185 H LYS 23 HN LYS 23 2.117 -1.441 -1.227 186 HA LYS 23 HA LYS 23 3.747 0.728 -0.725 187 HB2 LYS 23 HB2 LYS 23 2.690 -0.693 1.021 188 HB3 LYS 23 HB1 LYS 23 3.876 -1.946 0.690 189 HG2 LYS 23 HG2 LYS 23 4.621 -0.820 2.621 190 HG3 LYS 23 HG1 LYS 23 5.653 -0.268 1.301 191 HD2 LYS 23 HD2 LYS 23 5.052 1.629 2.646 192 HD3 LYS 23 HD1 LYS 23 4.216 1.751 1.099 193 HE2 LYS 23 HE2 LYS 23 2.159 0.972 2.090 194 HE3 LYS 23 HE1 LYS 23 2.976 0.642 3.616 195 HZ1 LYS 23 HZ1 LYS 23 3.396 3.007 3.868 196 HZ2 LYS 23 HZ2 LYS 23 1.740 2.713 3.704 197 HZ3 LYS 23 HZ3 LYS 23 2.618 3.329 2.400 198 H HMR 24 HN B3R 24 4.678 -2.568 -1.584 199 HA HMR 24 HB B3R 24 7.421 -1.610 -1.938 200 HB2 HMR 24 HG1 B3R 24 6.154 -4.417 -2.023 201 HB3 HMR 24 HG2 B3R 24 7.039 -3.740 -0.667 202 HG2 HMR 24 HD1 B3R 24 9.054 -3.645 -2.165 203 HG3 HMR 24 HD2 B3R 24 8.125 -4.590 -3.328 204 HD2 HMR 24 HE1 B3R 24 7.809 -6.338 -1.632 205 HD3 HMR 24 HE2 B3R 24 8.790 -5.402 -0.506 206 HE HMR 24 HF B3R 24 9.966 -6.199 -3.066 207 HH1 HMR 24 HH21 B3R 24 11.949 -7.307 -2.928 208 HH21 HMR 24 HH11 B3R 24 9.785 -6.598 0.412 209 HH22 HMR 24 HH12 B3R 24 11.282 -7.465 0.518 210 HC1 HMR 24 HA1 B3R 24 7.076 -3.271 -4.133 211 HC2 HMR 24 HA2 B3R 24 5.516 -2.473 -4.053 212 HH2 HMR 24 HH22 B3R 24 12.516 -7.870 -1.388 213 H THR 25 HN THR 25 5.490 -0.151 -4.037 214 HA THR 25 HA THR 25 7.289 0.840 -6.060 215 HB THR 25 HB THR 25 5.839 2.855 -6.032 216 HG1 THR 25 HG1 THR 25 4.131 1.446 -4.251 217 HG21 THR 25 HG21 THR 25 5.283 1.000 -7.514 218 HG22 THR 25 HG22 THR 25 3.816 1.765 -6.902 219 HG23 THR 25 HG23 THR 25 4.360 0.230 -6.224 220 H HIS 26 HN HIS 26 6.382 1.768 -2.741 221 HA HIS 26 HA HIS 26 8.339 3.889 -2.687 222 HB2 HIS 26 HB2 HIS 26 6.838 2.675 -0.356 223 HB3 HIS 26 HB1 HIS 26 7.679 4.217 -0.369 224 HD1 HIS 26 HD1 HIS 26 6.488 6.129 -1.985 225 HD2 HIS 26 HD2 HIS 26 4.236 2.779 -0.938 226 HE1 HIS 26 HE1 HIS 26 4.034 6.766 -2.306 227 HG B3T 27 HG B3T 27 10.192 -1.188 0.909 228 HOD1 B3T 27 HD1 B3T 27 7.606 -0.442 -0.019 229 H1D2 B3T 27 HD21 B3T 27 9.121 0.307 2.548 230 H2D2 B3T 27 HD22 B3T 27 8.787 1.461 1.257 231 H3D2 B3T 27 HD23 B3T 27 10.452 1.099 1.705 232 HB B3T 27 HB B3T 27 10.827 0.641 -0.680 233 HN B3T 27 HN B3T 27 8.006 0.611 -1.535 234 HA B3T 27 HA1 B3T 27 9.793 -0.846 -2.728 235 HAA B3T 27 HA2 B3T 27 9.653 -1.966 -1.377 236 H GLY 28 HN GLY 28 11.227 -2.975 -3.091 237 HA2 GLY 28 HA2 GLY 28 13.357 -3.623 -3.648 238 HA3 GLY 28 HA1 GLY 28 13.867 -1.986 -3.273 239 H GLU 29 HN GLU 29 12.434 -4.451 -1.173 240 HA GLU 29 HA GLU 29 13.111 -5.392 0.779 241 HB2 GLU 29 HB2 GLU 29 14.851 -6.315 -0.829 242 HB3 GLU 29 HB1 GLU 29 15.934 -5.067 -0.239 243 HG2 GLU 29 HG2 GLU 29 15.658 -5.980 2.046 244 HG3 GLU 29 HG1 GLU 29 14.705 -7.293 1.361 245 H LYS 30 HN LYS 30 12.451 -2.907 1.179 246 HA LYS 30 HA LYS 30 14.573 -1.794 2.890 247 HB2 LYS 30 HB2 LYS 30 14.048 -0.372 0.907 248 HB3 LYS 30 HB1 LYS 30 12.391 -0.246 1.476 249 HG2 LYS 30 HG2 LYS 30 13.183 0.858 3.515 250 HG3 LYS 30 HG1 LYS 30 14.839 0.745 2.916 251 HD2 LYS 30 HD2 LYS 30 14.232 2.106 0.978 252 HD3 LYS 30 HD1 LYS 30 12.578 2.233 1.583 253 HE2 LYS 30 HE2 LYS 30 13.448 3.331 3.618 254 HE3 LYS 30 HE1 LYS 30 15.071 3.259 2.934 255 HZ1 LYS 30 HZ1 LYS 30 14.065 5.415 2.582 256 HZ2 LYS 30 HZ2 LYS 30 12.764 4.713 1.765 257 HZ3 LYS 30 HZ3 LYS 30 14.317 4.640 1.101 258 HN1 NH2 31 HN1 NH2 31 13.896 -2.879 4.689 259 HN2 NH2 31 HN2 NH2 31 12.392 -2.571 5.484
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