USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ 175:sc= 1.16 (180deg=0.232) USER MOD Set 1.2: A 28 TYR OH : rot 180:sc= 0.503 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0189 (180deg=-0.0189) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 73:sc= 1.15 USER MOD Single : A 16 SER OG : rot 180:sc= -0.87 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 0.958 (180deg=0.4) USER MOD Single : A 30 ASN : amide:sc= -0.0716 X(o=-0.072,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.139 5.350 -2.393 1.00 0.00 N ATOM 2 CA GLY A 1 7.628 6.695 -2.200 1.00 0.00 C ATOM 3 C GLY A 1 6.338 6.988 -2.953 1.00 0.00 C ATOM 4 O GLY A 1 5.556 7.837 -2.527 1.00 0.00 O ATOM 0 H2 GLY A 1 9.017 5.231 -1.849 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.459 6.858 -1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.389 7.409 -2.515 1.00 0.00 H new ATOM 8 N ILE A 2 6.110 6.307 -4.069 1.00 0.00 N ATOM 9 CA ILE A 2 4.905 6.537 -4.861 1.00 0.00 C ATOM 10 C ILE A 2 3.820 5.534 -4.496 1.00 0.00 C ATOM 11 O ILE A 2 4.041 4.330 -4.574 1.00 0.00 O ATOM 12 CB ILE A 2 5.206 6.444 -6.375 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.289 7.456 -6.770 1.00 0.00 C ATOM 14 CG2 ILE A 2 3.941 6.666 -7.196 1.00 0.00 C ATOM 15 CD1 ILE A 2 5.914 8.898 -6.490 1.00 0.00 C ATOM 0 H ILE A 2 6.737 5.596 -4.445 1.00 0.00 H new ATOM 0 HA ILE A 2 4.553 7.543 -4.635 1.00 0.00 H new ATOM 0 HB ILE A 2 5.575 5.441 -6.587 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.207 7.219 -6.233 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.504 7.347 -7.833 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.179 6.596 -8.257 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.202 5.907 -6.939 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.536 7.654 -6.980 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.730 9.552 -6.796 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.014 9.155 -7.048 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.728 9.025 -5.424 1.00 0.00 H new ATOM 27 N PRO A 3 2.632 6.008 -4.086 1.00 0.00 N ATOM 28 CA PRO A 3 1.524 5.131 -3.707 1.00 0.00 C ATOM 29 C PRO A 3 1.125 4.180 -4.819 1.00 0.00 C ATOM 30 O PRO A 3 0.899 4.590 -5.956 1.00 0.00 O ATOM 31 CB PRO A 3 0.376 6.091 -3.409 1.00 0.00 C ATOM 32 CG PRO A 3 1.044 7.371 -3.079 1.00 0.00 C ATOM 33 CD PRO A 3 2.270 7.428 -3.949 1.00 0.00 C ATOM 0 HA PRO A 3 1.797 4.495 -2.865 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.286 6.198 -4.268 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.234 5.735 -2.579 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.386 8.218 -3.274 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.311 7.412 -2.023 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.061 7.888 -4.915 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.069 8.007 -3.486 1.00 0.00 H new ATOM 41 N CYS A 4 1.025 2.912 -4.470 1.00 0.00 N ATOM 42 CA CYS A 4 0.638 1.880 -5.412 1.00 0.00 C ATOM 43 C CYS A 4 -0.851 1.977 -5.719 1.00 0.00 C ATOM 44 O CYS A 4 -1.364 1.286 -6.595 1.00 0.00 O ATOM 45 CB CYS A 4 0.963 0.505 -4.835 1.00 0.00 C ATOM 46 SG CYS A 4 2.696 0.328 -4.315 1.00 0.00 S ATOM 0 H CYS A 4 1.209 2.569 -3.527 1.00 0.00 H new ATOM 0 HA CYS A 4 1.196 2.021 -6.338 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.314 0.316 -3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.736 -0.256 -5.581 1.00 0.00 H new ATOM 51 N GLY A 5 -1.542 2.833 -4.974 1.00 0.00 N ATOM 52 CA GLY A 5 -2.965 3.000 -5.166 1.00 0.00 C ATOM 53 C GLY A 5 -3.761 2.146 -4.206 1.00 0.00 C ATOM 54 O GLY A 5 -4.859 2.518 -3.795 1.00 0.00 O ATOM 0 H GLY A 5 -1.138 3.414 -4.240 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.231 4.048 -5.027 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.228 2.737 -6.191 1.00 0.00 H new ATOM 58 N GLU A 6 -3.198 1.004 -3.835 1.00 0.00 N ATOM 59 CA GLU A 6 -3.849 0.106 -2.915 1.00 0.00 C ATOM 60 C GLU A 6 -3.762 0.653 -1.508 1.00 0.00 C ATOM 61 O GLU A 6 -2.733 1.191 -1.088 1.00 0.00 O ATOM 62 CB GLU A 6 -3.233 -1.283 -2.988 1.00 0.00 C ATOM 63 CG GLU A 6 -3.431 -1.951 -4.336 1.00 0.00 C ATOM 64 CD GLU A 6 -2.698 -3.275 -4.464 1.00 0.00 C ATOM 65 OE1 GLU A 6 -2.083 -3.724 -3.476 1.00 0.00 O ATOM 66 OE2 GLU A 6 -2.730 -3.870 -5.554 1.00 0.00 O ATOM 0 H GLU A 6 -2.287 0.684 -4.164 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.899 0.024 -3.195 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.166 -1.212 -2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.671 -1.910 -2.211 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.496 -2.116 -4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.089 -1.277 -5.121 1.00 0.00 H new ATOM 73 N SER A 7 -4.852 0.525 -0.802 1.00 0.00 N ATOM 74 CA SER A 7 -4.942 1.010 0.560 1.00 0.00 C ATOM 75 C SER A 7 -5.093 -0.148 1.537 1.00 0.00 C ATOM 76 O SER A 7 -5.939 -1.024 1.357 1.00 0.00 O ATOM 77 CB SER A 7 -6.127 1.960 0.692 1.00 0.00 C ATOM 78 OG SER A 7 -6.189 2.849 -0.410 1.00 0.00 O ATOM 0 H SER A 7 -5.704 0.084 -1.148 1.00 0.00 H new ATOM 0 HA SER A 7 -4.022 1.543 0.799 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.052 1.387 0.754 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.041 2.528 1.618 1.00 0.00 H new ATOM 0 HG SER A 7 -6.958 3.448 -0.305 1.00 0.00 H new ATOM 84 N CYS A 8 -4.288 -0.128 2.581 1.00 0.00 N ATOM 85 CA CYS A 8 -4.328 -1.154 3.612 1.00 0.00 C ATOM 86 C CYS A 8 -5.216 -0.696 4.765 1.00 0.00 C ATOM 87 O CYS A 8 -4.859 -0.811 5.942 1.00 0.00 O ATOM 88 CB CYS A 8 -2.908 -1.470 4.095 1.00 0.00 C ATOM 89 SG CYS A 8 -1.804 -0.019 4.141 1.00 0.00 S ATOM 0 H CYS A 8 -3.588 0.597 2.741 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.753 -2.068 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.962 -1.905 5.093 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.472 -2.226 3.441 1.00 0.00 H new ATOM 94 N VAL A 9 -6.376 -0.156 4.411 1.00 0.00 N ATOM 95 CA VAL A 9 -7.325 0.339 5.395 1.00 0.00 C ATOM 96 C VAL A 9 -7.969 -0.813 6.156 1.00 0.00 C ATOM 97 O VAL A 9 -7.930 -0.851 7.387 1.00 0.00 O ATOM 98 CB VAL A 9 -8.427 1.198 4.736 1.00 0.00 C ATOM 99 CG1 VAL A 9 -9.372 1.765 5.787 1.00 0.00 C ATOM 100 CG2 VAL A 9 -7.813 2.319 3.910 1.00 0.00 C ATOM 0 H VAL A 9 -6.681 -0.050 3.444 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.767 0.963 6.092 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.003 0.556 4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.140 2.366 5.300 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.843 0.947 6.332 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.810 2.388 6.483 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.606 2.912 3.455 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.208 2.957 4.555 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.184 1.893 3.128 1.00 0.00 H new ATOM 110 N TRP A 10 -8.561 -1.743 5.422 1.00 0.00 N ATOM 111 CA TRP A 10 -9.218 -2.889 6.028 1.00 0.00 C ATOM 112 C TRP A 10 -8.363 -4.144 5.887 1.00 0.00 C ATOM 113 O TRP A 10 -8.205 -4.912 6.833 1.00 0.00 O ATOM 114 CB TRP A 10 -10.583 -3.118 5.377 1.00 0.00 C ATOM 115 CG TRP A 10 -11.461 -1.902 5.378 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.563 -0.960 4.394 1.00 0.00 C ATOM 117 CD2 TRP A 10 -12.348 -1.488 6.422 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.467 0.007 4.759 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.962 -0.294 6.001 1.00 0.00 C ATOM 120 CE3 TRP A 10 -12.685 -2.015 7.670 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -13.893 0.381 6.785 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -13.609 -1.344 8.449 1.00 0.00 C ATOM 123 CH2 TRP A 10 -14.204 -0.157 8.004 1.00 0.00 C ATOM 0 H TRP A 10 -8.599 -1.725 4.403 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.354 -2.680 7.089 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.435 -3.448 4.349 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.095 -3.926 5.900 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.013 -0.974 3.465 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.728 0.817 4.197 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.232 -2.931 8.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.353 1.296 6.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.876 -1.742 9.417 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.923 0.344 8.636 1.00 0.00 H new ATOM 134 N ILE A 11 -7.824 -4.346 4.695 1.00 0.00 N ATOM 135 CA ILE A 11 -6.999 -5.508 4.409 1.00 0.00 C ATOM 136 C ILE A 11 -5.730 -5.085 3.668 1.00 0.00 C ATOM 137 O ILE A 11 -5.781 -4.210 2.802 1.00 0.00 O ATOM 138 CB ILE A 11 -7.795 -6.547 3.571 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.930 -7.765 3.222 1.00 0.00 C ATOM 140 CG2 ILE A 11 -8.349 -5.904 2.305 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.681 -8.858 2.490 1.00 0.00 C ATOM 0 H ILE A 11 -7.945 -3.714 3.904 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.714 -5.973 5.353 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.630 -6.894 4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.091 -7.439 2.607 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.511 -8.177 4.140 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.903 -6.647 1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.014 -5.084 2.575 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.526 -5.520 1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.004 -9.685 2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.504 -9.213 3.111 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.077 -8.464 1.554 1.00 0.00 H new ATOM 153 N PRO A 12 -4.572 -5.677 4.021 1.00 0.00 N ATOM 154 CA PRO A 12 -3.288 -5.351 3.395 1.00 0.00 C ATOM 155 C PRO A 12 -3.323 -5.480 1.878 1.00 0.00 C ATOM 156 O PRO A 12 -4.028 -6.324 1.322 1.00 0.00 O ATOM 157 CB PRO A 12 -2.302 -6.362 3.985 1.00 0.00 C ATOM 158 CG PRO A 12 -3.133 -7.375 4.703 1.00 0.00 C ATOM 159 CD PRO A 12 -4.417 -6.690 5.073 1.00 0.00 C ATOM 0 HA PRO A 12 -3.015 -4.314 3.591 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.707 -6.830 3.201 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.605 -5.875 4.667 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.324 -8.240 4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.618 -7.739 5.592 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.255 -7.387 5.088 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.361 -6.237 6.063 1.00 0.00 H new ATOM 167 N CYS A 13 -2.562 -4.623 1.226 1.00 0.00 N ATOM 168 CA CYS A 13 -2.485 -4.594 -0.223 1.00 0.00 C ATOM 169 C CYS A 13 -1.808 -5.843 -0.778 1.00 0.00 C ATOM 170 O CYS A 13 -0.874 -6.378 -0.179 1.00 0.00 O ATOM 171 CB CYS A 13 -1.711 -3.355 -0.642 1.00 0.00 C ATOM 172 SG CYS A 13 -2.157 -1.870 0.308 1.00 0.00 S ATOM 0 H CYS A 13 -1.978 -3.925 1.687 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.497 -4.567 -0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.644 -3.545 -0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.887 -3.166 -1.701 1.00 0.00 H new ATOM 177 N ILE A 14 -2.275 -6.297 -1.933 1.00 0.00 N ATOM 178 CA ILE A 14 -1.705 -7.470 -2.574 1.00 0.00 C ATOM 179 C ILE A 14 -0.362 -7.119 -3.217 1.00 0.00 C ATOM 180 O ILE A 14 0.570 -7.927 -3.226 1.00 0.00 O ATOM 181 CB ILE A 14 -2.670 -8.078 -3.625 1.00 0.00 C ATOM 182 CG1 ILE A 14 -2.037 -9.304 -4.295 1.00 0.00 C ATOM 183 CG2 ILE A 14 -3.070 -7.041 -4.667 1.00 0.00 C ATOM 184 CD1 ILE A 14 -2.957 -10.015 -5.265 1.00 0.00 C ATOM 0 H ILE A 14 -3.047 -5.869 -2.444 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.545 -8.225 -1.804 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.574 -8.398 -3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.137 -8.992 -4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.725 -10.007 -3.523 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.747 -7.495 -5.391 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.571 -6.206 -4.176 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.179 -6.679 -5.180 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.438 -10.870 -5.698 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.847 -10.359 -4.737 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.249 -9.328 -6.059 1.00 0.00 H new ATOM 196 N SER A 15 -0.263 -5.898 -3.737 1.00 0.00 N ATOM 197 CA SER A 15 0.960 -5.429 -4.373 1.00 0.00 C ATOM 198 C SER A 15 2.072 -5.182 -3.348 1.00 0.00 C ATOM 199 O SER A 15 3.205 -4.862 -3.714 1.00 0.00 O ATOM 200 CB SER A 15 0.684 -4.162 -5.182 1.00 0.00 C ATOM 201 OG SER A 15 -0.219 -4.428 -6.242 1.00 0.00 O ATOM 0 H SER A 15 -1.020 -5.215 -3.729 1.00 0.00 H new ATOM 0 HA SER A 15 1.305 -6.212 -5.048 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.270 -3.392 -4.531 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.619 -3.771 -5.584 1.00 0.00 H new ATOM 0 HG SER A 15 -1.120 -4.558 -5.879 1.00 0.00 H new ATOM 207 N SER A 16 1.757 -5.351 -2.066 1.00 0.00 N ATOM 208 CA SER A 16 2.743 -5.164 -1.010 1.00 0.00 C ATOM 209 C SER A 16 3.900 -6.144 -1.179 1.00 0.00 C ATOM 210 O SER A 16 5.052 -5.808 -0.914 1.00 0.00 O ATOM 211 CB SER A 16 2.097 -5.329 0.367 1.00 0.00 C ATOM 212 OG SER A 16 1.157 -4.294 0.608 1.00 0.00 O ATOM 0 H SER A 16 0.829 -5.616 -1.736 1.00 0.00 H new ATOM 0 HA SER A 16 3.136 -4.150 -1.084 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.602 -6.298 0.428 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.866 -5.315 1.139 1.00 0.00 H new ATOM 0 HG SER A 16 0.754 -4.418 1.493 1.00 0.00 H new ATOM 218 N ALA A 17 3.585 -7.348 -1.649 1.00 0.00 N ATOM 219 CA ALA A 17 4.598 -8.374 -1.878 1.00 0.00 C ATOM 220 C ALA A 17 5.573 -7.938 -2.967 1.00 0.00 C ATOM 221 O ALA A 17 6.737 -8.331 -2.973 1.00 0.00 O ATOM 222 CB ALA A 17 3.939 -9.695 -2.248 1.00 0.00 C ATOM 0 H ALA A 17 2.634 -7.637 -1.879 1.00 0.00 H new ATOM 0 HA ALA A 17 5.161 -8.513 -0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.707 -10.450 -2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.286 -10.016 -1.436 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.352 -9.567 -3.157 1.00 0.00 H new ATOM 228 N ILE A 18 5.079 -7.113 -3.878 1.00 0.00 N ATOM 229 CA ILE A 18 5.883 -6.594 -4.977 1.00 0.00 C ATOM 230 C ILE A 18 6.874 -5.552 -4.461 1.00 0.00 C ATOM 231 O ILE A 18 7.948 -5.340 -5.033 1.00 0.00 O ATOM 232 CB ILE A 18 4.993 -5.992 -6.100 1.00 0.00 C ATOM 233 CG1 ILE A 18 4.253 -7.096 -6.871 1.00 0.00 C ATOM 234 CG2 ILE A 18 5.808 -5.143 -7.067 1.00 0.00 C ATOM 235 CD1 ILE A 18 3.101 -7.726 -6.115 1.00 0.00 C ATOM 0 H ILE A 18 4.113 -6.785 -3.878 1.00 0.00 H new ATOM 0 HA ILE A 18 6.438 -7.427 -5.408 1.00 0.00 H new ATOM 0 HB ILE A 18 4.259 -5.349 -5.614 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.874 -6.679 -7.804 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.966 -7.876 -7.137 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.152 -4.739 -7.838 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.278 -4.323 -6.524 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.578 -5.759 -7.532 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.636 -8.494 -6.734 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.473 -8.177 -5.195 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.364 -6.961 -5.872 1.00 0.00 H new ATOM 247 N GLY A 19 6.515 -4.913 -3.362 1.00 0.00 N ATOM 248 CA GLY A 19 7.385 -3.918 -2.775 1.00 0.00 C ATOM 249 C GLY A 19 6.630 -2.806 -2.082 1.00 0.00 C ATOM 250 O GLY A 19 7.232 -1.978 -1.400 1.00 0.00 O ATOM 0 H GLY A 19 5.637 -5.065 -2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.048 -4.401 -2.057 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.016 -3.490 -3.554 1.00 0.00 H new ATOM 254 N CYS A 20 5.317 -2.763 -2.268 1.00 0.00 N ATOM 255 CA CYS A 20 4.509 -1.722 -1.651 1.00 0.00 C ATOM 256 C CYS A 20 4.503 -1.874 -0.132 1.00 0.00 C ATOM 257 O CYS A 20 4.301 -2.964 0.399 1.00 0.00 O ATOM 258 CB CYS A 20 3.077 -1.761 -2.165 1.00 0.00 C ATOM 259 SG CYS A 20 2.931 -1.659 -3.976 1.00 0.00 S ATOM 0 H CYS A 20 4.794 -3.430 -2.835 1.00 0.00 H new ATOM 0 HA CYS A 20 4.953 -0.763 -1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.606 -2.683 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.521 -0.936 -1.720 1.00 0.00 H new ATOM 264 N SER A 21 4.716 -0.776 0.552 1.00 0.00 N ATOM 265 CA SER A 21 4.736 -0.756 2.003 1.00 0.00 C ATOM 266 C SER A 21 3.515 -0.011 2.530 1.00 0.00 C ATOM 267 O SER A 21 3.148 1.040 2.002 1.00 0.00 O ATOM 268 CB SER A 21 6.020 -0.088 2.491 1.00 0.00 C ATOM 269 OG SER A 21 7.153 -0.651 1.852 1.00 0.00 O ATOM 0 H SER A 21 4.881 0.134 0.121 1.00 0.00 H new ATOM 0 HA SER A 21 4.707 -1.779 2.378 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.978 0.982 2.290 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.109 -0.206 3.571 1.00 0.00 H new ATOM 0 HG SER A 21 7.965 -0.209 2.177 1.00 0.00 H new ATOM 275 N CYS A 22 2.884 -0.561 3.559 1.00 0.00 N ATOM 276 CA CYS A 22 1.702 0.056 4.145 1.00 0.00 C ATOM 277 C CYS A 22 2.088 1.276 4.976 1.00 0.00 C ATOM 278 O CYS A 22 2.803 1.160 5.971 1.00 0.00 O ATOM 279 CB CYS A 22 0.949 -0.962 5.012 1.00 0.00 C ATOM 280 SG CYS A 22 -0.601 -0.336 5.744 1.00 0.00 S ATOM 0 H CYS A 22 3.171 -1.433 4.005 1.00 0.00 H new ATOM 0 HA CYS A 22 1.047 0.384 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.721 -1.838 4.405 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.607 -1.293 5.815 1.00 0.00 H new ATOM 285 N LYS A 23 1.609 2.441 4.565 1.00 0.00 N ATOM 286 CA LYS A 23 1.895 3.685 5.270 1.00 0.00 C ATOM 287 C LYS A 23 0.619 4.503 5.397 1.00 0.00 C ATOM 288 O LYS A 23 0.035 4.897 4.391 1.00 0.00 O ATOM 289 CB LYS A 23 2.956 4.499 4.522 1.00 0.00 C ATOM 290 CG LYS A 23 3.114 5.917 5.053 1.00 0.00 C ATOM 291 CD LYS A 23 3.320 6.909 3.921 1.00 0.00 C ATOM 292 CE LYS A 23 2.970 8.325 4.348 1.00 0.00 C ATOM 293 NZ LYS A 23 2.854 9.243 3.181 1.00 0.00 N ATOM 0 H LYS A 23 1.017 2.552 3.742 1.00 0.00 H new ATOM 0 HA LYS A 23 2.278 3.444 6.262 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.914 3.984 4.591 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.693 4.542 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.229 6.194 5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.962 5.960 5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.358 6.874 3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.704 6.623 3.069 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.029 8.316 4.898 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.734 8.698 5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.532 10.177 3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.781 9.337 2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.167 8.856 2.502 1.00 0.00 H new ATOM 307 N SER A 24 0.191 4.748 6.632 1.00 0.00 N ATOM 308 CA SER A 24 -1.024 5.511 6.893 1.00 0.00 C ATOM 309 C SER A 24 -2.215 4.851 6.196 1.00 0.00 C ATOM 310 O SER A 24 -3.115 5.522 5.695 1.00 0.00 O ATOM 311 CB SER A 24 -0.846 6.952 6.415 1.00 0.00 C ATOM 312 OG SER A 24 0.289 7.555 7.021 1.00 0.00 O ATOM 0 H SER A 24 0.672 4.427 7.472 1.00 0.00 H new ATOM 0 HA SER A 24 -1.218 5.525 7.966 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.735 6.968 5.331 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.739 7.530 6.652 1.00 0.00 H new ATOM 0 HG SER A 24 0.382 8.475 6.698 1.00 0.00 H new ATOM 318 N LYS A 25 -2.178 3.518 6.164 1.00 0.00 N ATOM 319 CA LYS A 25 -3.207 2.697 5.527 1.00 0.00 C ATOM 320 C LYS A 25 -3.200 2.862 4.007 1.00 0.00 C ATOM 321 O LYS A 25 -4.166 2.518 3.327 1.00 0.00 O ATOM 322 CB LYS A 25 -4.593 2.975 6.112 1.00 0.00 C ATOM 323 CG LYS A 25 -4.770 2.392 7.505 1.00 0.00 C ATOM 324 CD LYS A 25 -6.207 2.497 7.986 1.00 0.00 C ATOM 325 CE LYS A 25 -6.424 1.679 9.250 1.00 0.00 C ATOM 326 NZ LYS A 25 -6.127 0.234 9.034 1.00 0.00 N ATOM 0 H LYS A 25 -1.425 2.973 6.584 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.965 1.656 5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.758 4.052 6.150 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.352 2.560 5.450 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.464 1.346 7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.115 2.914 8.203 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.454 3.541 8.178 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.882 2.149 7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.788 2.065 10.046 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.456 1.792 9.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.578 -0.329 9.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.497 -0.062 8.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.098 0.083 9.060 1.00 0.00 H new ATOM 340 N VAL A 26 -2.077 3.334 3.483 1.00 0.00 N ATOM 341 CA VAL A 26 -1.890 3.497 2.051 1.00 0.00 C ATOM 342 C VAL A 26 -0.571 2.844 1.664 1.00 0.00 C ATOM 343 O VAL A 26 0.465 3.136 2.248 1.00 0.00 O ATOM 344 CB VAL A 26 -1.846 4.980 1.616 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.858 5.093 0.098 1.00 0.00 C ATOM 346 CG2 VAL A 26 -2.994 5.773 2.216 1.00 0.00 C ATOM 0 H VAL A 26 -1.270 3.614 4.041 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.741 3.033 1.552 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.916 5.406 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.827 6.144 -0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.989 4.579 -0.312 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.767 4.637 -0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.930 6.811 1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.942 5.346 1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.935 5.732 3.304 1.00 0.00 H new ATOM 356 N CYS A 27 -0.605 1.948 0.707 1.00 0.00 N ATOM 357 CA CYS A 27 0.600 1.258 0.282 1.00 0.00 C ATOM 358 C CYS A 27 1.373 2.062 -0.760 1.00 0.00 C ATOM 359 O CYS A 27 0.845 2.402 -1.818 1.00 0.00 O ATOM 360 CB CYS A 27 0.244 -0.128 -0.247 1.00 0.00 C ATOM 361 SG CYS A 27 -0.380 -1.246 1.046 1.00 0.00 S ATOM 0 H CYS A 27 -1.450 1.676 0.205 1.00 0.00 H new ATOM 0 HA CYS A 27 1.254 1.148 1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.509 -0.030 -1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.126 -0.572 -0.708 1.00 0.00 H new ATOM 366 N TYR A 28 2.630 2.354 -0.447 1.00 0.00 N ATOM 367 CA TYR A 28 3.505 3.102 -1.331 1.00 0.00 C ATOM 368 C TYR A 28 4.630 2.205 -1.816 1.00 0.00 C ATOM 369 O TYR A 28 5.053 1.297 -1.113 1.00 0.00 O ATOM 370 CB TYR A 28 4.138 4.291 -0.616 1.00 0.00 C ATOM 371 CG TYR A 28 3.186 5.363 -0.124 1.00 0.00 C ATOM 372 CD1 TYR A 28 2.190 5.093 0.798 1.00 0.00 C ATOM 373 CD2 TYR A 28 3.329 6.665 -0.559 1.00 0.00 C ATOM 374 CE1 TYR A 28 1.367 6.093 1.276 1.00 0.00 C ATOM 375 CE2 TYR A 28 2.507 7.673 -0.097 1.00 0.00 C ATOM 376 CZ TYR A 28 1.530 7.382 0.825 1.00 0.00 C ATOM 377 OH TYR A 28 0.726 8.387 1.314 1.00 0.00 O ATOM 0 H TYR A 28 3.069 2.076 0.431 1.00 0.00 H new ATOM 0 HA TYR A 28 2.898 3.460 -2.163 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.702 3.916 0.238 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.855 4.755 -1.293 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.054 4.081 1.150 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.101 6.900 -1.277 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.599 5.864 2.000 1.00 0.00 H new ATOM 0 HE2 TYR A 28 2.631 8.684 -0.458 1.00 0.00 H new ATOM 0 HH TYR A 28 0.972 9.237 0.893 1.00 0.00 H new ATOM 387 N ARG A 29 5.132 2.482 -2.994 1.00 0.00 N ATOM 388 CA ARG A 29 6.230 1.724 -3.556 1.00 0.00 C ATOM 389 C ARG A 29 7.317 2.698 -3.966 1.00 0.00 C ATOM 390 O ARG A 29 7.169 3.423 -4.948 1.00 0.00 O ATOM 391 CB ARG A 29 5.759 0.911 -4.761 1.00 0.00 C ATOM 392 CG ARG A 29 6.315 -0.502 -4.825 1.00 0.00 C ATOM 393 CD ARG A 29 7.816 -0.527 -5.065 1.00 0.00 C ATOM 394 NE ARG A 29 8.324 -1.897 -5.169 1.00 0.00 N ATOM 395 CZ ARG A 29 9.609 -2.213 -5.329 1.00 0.00 C ATOM 396 NH1 ARG A 29 10.528 -1.255 -5.415 1.00 0.00 N ATOM 397 NH2 ARG A 29 9.971 -3.490 -5.402 1.00 0.00 N ATOM 0 H ARG A 29 4.794 3.237 -3.591 1.00 0.00 H new ATOM 0 HA ARG A 29 6.616 1.024 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.670 0.859 -4.745 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.039 1.440 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.091 -1.020 -3.892 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.814 -1.050 -5.622 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.048 0.018 -5.980 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.324 -0.011 -4.250 1.00 0.00 H new ATOM 0 HE ARG A 29 7.649 -2.660 -5.115 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.250 -0.275 -5.358 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.510 -1.500 -5.537 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.266 -4.224 -5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.953 -3.735 -5.524 1.00 0.00 H new ATOM 411 N ASN A 30 8.389 2.728 -3.186 1.00 0.00 N ATOM 412 CA ASN A 30 9.507 3.635 -3.433 1.00 0.00 C ATOM 413 C ASN A 30 9.035 5.088 -3.343 1.00 0.00 C ATOM 414 O ASN A 30 9.470 5.951 -4.102 1.00 0.00 O ATOM 415 CB ASN A 30 10.147 3.358 -4.802 1.00 0.00 C ATOM 416 CG ASN A 30 11.543 3.941 -4.923 1.00 0.00 C ATOM 417 OD1 ASN A 30 12.454 3.546 -4.199 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.721 4.882 -5.837 1.00 0.00 N ATOM 0 H ASN A 30 8.510 2.130 -2.369 1.00 0.00 H new ATOM 0 HA ASN A 30 10.265 3.464 -2.668 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.191 2.281 -4.967 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.514 3.775 -5.586 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.640 5.306 -5.960 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.939 5.183 -6.419 1.00 0.00 H new