USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 Single : A 1 GLY N :NH3+ 157:sc= -0.274 (180deg=-0.985) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -93:sc= 1.27 USER MOD Single : A 16 SER OG : rot -40:sc= -0.179 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= -0.0129 (180deg=-0.151) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.146 7.278 0.640 1.00 0.00 N ATOM 2 CA GLY A 1 6.313 8.417 0.294 1.00 0.00 C ATOM 3 C GLY A 1 5.749 8.328 -1.111 1.00 0.00 C ATOM 4 O GLY A 1 5.306 9.329 -1.671 1.00 0.00 O ATOM 0 H1 GLY A 1 7.799 7.545 1.404 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.544 6.492 0.958 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.692 6.981 -0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.491 8.490 1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.899 9.331 0.388 1.00 0.00 H new ATOM 8 N ILE A 2 5.757 7.131 -1.679 1.00 0.00 N ATOM 9 CA ILE A 2 5.242 6.916 -3.024 1.00 0.00 C ATOM 10 C ILE A 2 4.189 5.812 -3.010 1.00 0.00 C ATOM 11 O ILE A 2 4.428 4.733 -2.467 1.00 0.00 O ATOM 12 CB ILE A 2 6.378 6.530 -4.004 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.456 7.618 -4.021 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.829 6.302 -5.408 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.663 7.267 -4.864 1.00 0.00 C ATOM 0 H ILE A 2 6.116 6.290 -1.227 1.00 0.00 H new ATOM 0 HA ILE A 2 4.793 7.849 -3.364 1.00 0.00 H new ATOM 0 HB ILE A 2 6.826 5.598 -3.660 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.019 8.544 -4.396 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.782 7.810 -2.999 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.645 6.032 -6.078 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.096 5.496 -5.386 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.353 7.215 -5.765 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.383 8.085 -4.827 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.125 6.359 -4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.351 7.104 -5.896 1.00 0.00 H new ATOM 27 N PRO A 3 3.007 6.066 -3.595 1.00 0.00 N ATOM 28 CA PRO A 3 1.926 5.080 -3.639 1.00 0.00 C ATOM 29 C PRO A 3 2.323 3.839 -4.435 1.00 0.00 C ATOM 30 O PRO A 3 2.735 3.932 -5.590 1.00 0.00 O ATOM 31 CB PRO A 3 0.777 5.821 -4.334 1.00 0.00 C ATOM 32 CG PRO A 3 1.424 6.950 -5.062 1.00 0.00 C ATOM 33 CD PRO A 3 2.632 7.328 -4.254 1.00 0.00 C ATOM 0 HA PRO A 3 1.664 4.718 -2.645 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.243 5.164 -5.021 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.048 6.185 -3.610 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.708 6.651 -6.071 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.741 7.794 -5.160 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.436 7.706 -4.885 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.402 8.108 -3.528 1.00 0.00 H new ATOM 41 N CYS A 4 2.204 2.681 -3.802 1.00 0.00 N ATOM 42 CA CYS A 4 2.558 1.421 -4.443 1.00 0.00 C ATOM 43 C CYS A 4 1.471 0.984 -5.417 1.00 0.00 C ATOM 44 O CYS A 4 1.756 0.371 -6.444 1.00 0.00 O ATOM 45 CB CYS A 4 2.810 0.347 -3.386 1.00 0.00 C ATOM 46 SG CYS A 4 4.086 0.824 -2.174 1.00 0.00 S ATOM 0 H CYS A 4 1.865 2.587 -2.845 1.00 0.00 H new ATOM 0 HA CYS A 4 3.475 1.566 -5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.878 0.137 -2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.113 -0.576 -3.880 1.00 0.00 H new ATOM 51 N GLY A 5 0.225 1.310 -5.096 1.00 0.00 N ATOM 52 CA GLY A 5 -0.876 0.951 -5.966 1.00 0.00 C ATOM 53 C GLY A 5 -1.987 0.236 -5.232 1.00 0.00 C ATOM 54 O GLY A 5 -3.163 0.537 -5.429 1.00 0.00 O ATOM 0 H GLY A 5 -0.041 1.815 -4.251 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.275 1.852 -6.432 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.507 0.313 -6.769 1.00 0.00 H new ATOM 58 N GLU A 6 -1.613 -0.710 -4.387 1.00 0.00 N ATOM 59 CA GLU A 6 -2.585 -1.476 -3.622 1.00 0.00 C ATOM 60 C GLU A 6 -3.301 -0.589 -2.611 1.00 0.00 C ATOM 61 O GLU A 6 -2.715 0.347 -2.061 1.00 0.00 O ATOM 62 CB GLU A 6 -1.907 -2.636 -2.891 1.00 0.00 C ATOM 63 CG GLU A 6 -1.154 -3.588 -3.801 1.00 0.00 C ATOM 64 CD GLU A 6 -0.542 -4.743 -3.037 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.220 -4.487 -2.081 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.811 -5.903 -3.390 1.00 0.00 O ATOM 0 H GLU A 6 -0.641 -0.967 -4.213 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.317 -1.876 -4.324 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.214 -2.231 -2.154 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.664 -3.197 -2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.833 -3.976 -4.561 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.368 -3.043 -4.324 1.00 0.00 H new ATOM 73 N SER A 7 -4.560 -0.897 -2.361 1.00 0.00 N ATOM 74 CA SER A 7 -5.350 -0.154 -1.401 1.00 0.00 C ATOM 75 C SER A 7 -5.768 -1.092 -0.280 1.00 0.00 C ATOM 76 O SER A 7 -6.154 -2.234 -0.536 1.00 0.00 O ATOM 77 CB SER A 7 -6.578 0.450 -2.065 1.00 0.00 C ATOM 78 OG SER A 7 -6.307 0.800 -3.412 1.00 0.00 O ATOM 0 H SER A 7 -5.059 -1.663 -2.814 1.00 0.00 H new ATOM 0 HA SER A 7 -4.752 0.663 -0.998 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.402 -0.262 -2.029 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.897 1.334 -1.513 1.00 0.00 H new ATOM 0 HG SER A 7 -7.112 1.185 -3.818 1.00 0.00 H new ATOM 84 N CYS A 8 -5.684 -0.609 0.946 1.00 0.00 N ATOM 85 CA CYS A 8 -6.032 -1.405 2.124 1.00 0.00 C ATOM 86 C CYS A 8 -7.504 -1.774 2.123 1.00 0.00 C ATOM 87 O CYS A 8 -7.914 -2.775 2.706 1.00 0.00 O ATOM 88 CB CYS A 8 -5.679 -0.642 3.400 1.00 0.00 C ATOM 89 SG CYS A 8 -4.066 0.206 3.334 1.00 0.00 S ATOM 0 H CYS A 8 -5.375 0.339 1.160 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.454 -2.328 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.458 0.095 3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.678 -1.338 4.239 1.00 0.00 H new ATOM 94 N VAL A 9 -8.283 -0.953 1.455 1.00 0.00 N ATOM 95 CA VAL A 9 -9.720 -1.162 1.344 1.00 0.00 C ATOM 96 C VAL A 9 -10.012 -2.364 0.451 1.00 0.00 C ATOM 97 O VAL A 9 -10.984 -3.088 0.655 1.00 0.00 O ATOM 98 CB VAL A 9 -10.426 0.085 0.763 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.938 -0.093 0.759 1.00 0.00 C ATOM 100 CG2 VAL A 9 -10.036 1.333 1.540 1.00 0.00 C ATOM 0 H VAL A 9 -7.944 -0.121 0.972 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.104 -1.346 2.347 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.099 0.205 -0.270 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.408 0.799 0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.201 -0.958 0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.289 -0.248 1.779 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.543 2.199 1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.327 1.217 2.584 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.957 1.478 1.478 1.00 0.00 H new ATOM 110 N TRP A 10 -9.156 -2.561 -0.542 1.00 0.00 N ATOM 111 CA TRP A 10 -9.305 -3.661 -1.481 1.00 0.00 C ATOM 112 C TRP A 10 -8.749 -4.955 -0.897 1.00 0.00 C ATOM 113 O TRP A 10 -9.470 -5.941 -0.753 1.00 0.00 O ATOM 114 CB TRP A 10 -8.575 -3.340 -2.790 1.00 0.00 C ATOM 115 CG TRP A 10 -9.130 -2.159 -3.536 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.136 -1.323 -3.136 1.00 0.00 C ATOM 117 CD2 TRP A 10 -8.688 -1.673 -4.809 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.351 -0.356 -4.088 1.00 0.00 N ATOM 119 CE2 TRP A 10 -9.475 -0.549 -5.123 1.00 0.00 C ATOM 120 CE3 TRP A 10 -7.705 -2.082 -5.716 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -9.307 0.171 -6.304 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -7.540 -1.366 -6.887 1.00 0.00 C ATOM 123 CH2 TRP A 10 -8.336 -0.251 -7.172 1.00 0.00 C ATOM 0 H TRP A 10 -8.345 -1.967 -0.718 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.369 -3.793 -1.678 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.524 -3.154 -2.570 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.615 -4.215 -3.438 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.681 -1.410 -2.208 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.050 0.385 -4.033 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.086 -2.942 -5.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -9.921 1.031 -6.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.784 -1.673 -7.594 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -8.181 0.288 -8.095 1.00 0.00 H new ATOM 134 N ILE A 11 -7.459 -4.937 -0.571 1.00 0.00 N ATOM 135 CA ILE A 11 -6.769 -6.098 -0.011 1.00 0.00 C ATOM 136 C ILE A 11 -5.539 -5.645 0.767 1.00 0.00 C ATOM 137 O ILE A 11 -5.059 -4.529 0.570 1.00 0.00 O ATOM 138 CB ILE A 11 -6.295 -7.087 -1.114 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.618 -6.326 -2.262 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.444 -7.944 -1.629 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.017 -7.227 -3.322 1.00 0.00 C ATOM 0 H ILE A 11 -6.862 -4.118 -0.687 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.483 -6.606 0.638 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.563 -7.761 -0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.350 -5.667 -2.730 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.834 -5.690 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.075 -8.623 -2.398 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.864 -8.522 -0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.216 -7.301 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.557 -6.617 -4.100 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.261 -7.868 -2.869 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.800 -7.845 -3.761 1.00 0.00 H new ATOM 153 N PRO A 12 -4.995 -6.500 1.651 1.00 0.00 N ATOM 154 CA PRO A 12 -3.801 -6.161 2.420 1.00 0.00 C ATOM 155 C PRO A 12 -2.613 -5.938 1.492 1.00 0.00 C ATOM 156 O PRO A 12 -2.499 -6.595 0.457 1.00 0.00 O ATOM 157 CB PRO A 12 -3.560 -7.378 3.314 1.00 0.00 C ATOM 158 CG PRO A 12 -4.826 -8.168 3.268 1.00 0.00 C ATOM 159 CD PRO A 12 -5.474 -7.857 1.948 1.00 0.00 C ATOM 0 HA PRO A 12 -3.925 -5.243 2.994 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.717 -7.968 2.954 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.324 -7.074 4.334 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.621 -9.235 3.358 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.482 -7.898 4.096 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.177 -8.567 1.176 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.561 -7.895 2.014 1.00 0.00 H new ATOM 167 N CYS A 13 -1.757 -4.998 1.851 1.00 0.00 N ATOM 168 CA CYS A 13 -0.596 -4.663 1.036 1.00 0.00 C ATOM 169 C CYS A 13 0.358 -5.841 0.874 1.00 0.00 C ATOM 170 O CYS A 13 1.187 -6.108 1.745 1.00 0.00 O ATOM 171 CB CYS A 13 0.169 -3.495 1.654 1.00 0.00 C ATOM 172 SG CYS A 13 -0.848 -2.028 2.014 1.00 0.00 S ATOM 0 H CYS A 13 -1.842 -4.449 2.706 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.975 -4.390 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.636 -3.833 2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.973 -3.206 0.978 1.00 0.00 H new ATOM 177 N ILE A 14 0.294 -6.498 -0.271 1.00 0.00 N ATOM 178 CA ILE A 14 1.203 -7.593 -0.565 1.00 0.00 C ATOM 179 C ILE A 14 2.579 -6.981 -0.762 1.00 0.00 C ATOM 180 O ILE A 14 3.619 -7.551 -0.405 1.00 0.00 O ATOM 181 CB ILE A 14 0.779 -8.374 -1.829 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.657 -8.888 -1.675 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.737 -9.530 -2.091 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.200 -9.564 -2.914 1.00 0.00 C ATOM 0 H ILE A 14 -0.377 -6.293 -1.012 1.00 0.00 H new ATOM 0 HA ILE A 14 1.196 -8.310 0.256 1.00 0.00 H new ATOM 0 HB ILE A 14 0.818 -7.700 -2.685 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.694 -9.591 -0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.306 -8.052 -1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.422 -10.068 -2.985 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.745 -9.141 -2.238 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.730 -10.209 -1.238 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.220 -9.900 -2.728 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.197 -8.858 -3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.575 -10.421 -3.164 1.00 0.00 H new ATOM 196 N SER A 15 2.543 -5.769 -1.300 1.00 0.00 N ATOM 197 CA SER A 15 3.727 -4.975 -1.549 1.00 0.00 C ATOM 198 C SER A 15 4.466 -4.653 -0.253 1.00 0.00 C ATOM 199 O SER A 15 5.584 -4.137 -0.276 1.00 0.00 O ATOM 200 CB SER A 15 3.331 -3.697 -2.272 1.00 0.00 C ATOM 201 OG SER A 15 2.272 -3.033 -1.600 1.00 0.00 O ATOM 0 H SER A 15 1.676 -5.308 -1.578 1.00 0.00 H new ATOM 0 HA SER A 15 4.408 -5.551 -2.175 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.193 -3.034 -2.342 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.027 -3.933 -3.292 1.00 0.00 H new ATOM 0 HG SER A 15 1.414 -3.320 -1.977 1.00 0.00 H new ATOM 207 N SER A 16 3.858 -4.975 0.884 1.00 0.00 N ATOM 208 CA SER A 16 4.506 -4.742 2.164 1.00 0.00 C ATOM 209 C SER A 16 5.805 -5.532 2.226 1.00 0.00 C ATOM 210 O SER A 16 6.764 -5.123 2.881 1.00 0.00 O ATOM 211 CB SER A 16 3.590 -5.109 3.333 1.00 0.00 C ATOM 212 OG SER A 16 2.607 -4.105 3.528 1.00 0.00 O ATOM 0 H SER A 16 2.929 -5.393 0.943 1.00 0.00 H new ATOM 0 HA SER A 16 4.727 -3.678 2.252 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.107 -6.066 3.137 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.180 -5.230 4.241 1.00 0.00 H new ATOM 0 HG SER A 16 3.015 -3.221 3.414 1.00 0.00 H new ATOM 218 N ALA A 17 5.835 -6.649 1.499 1.00 0.00 N ATOM 219 CA ALA A 17 7.018 -7.492 1.433 1.00 0.00 C ATOM 220 C ALA A 17 8.206 -6.726 0.859 1.00 0.00 C ATOM 221 O ALA A 17 9.356 -7.018 1.176 1.00 0.00 O ATOM 222 CB ALA A 17 6.738 -8.737 0.605 1.00 0.00 C ATOM 0 H ALA A 17 5.047 -6.988 0.947 1.00 0.00 H new ATOM 0 HA ALA A 17 7.272 -7.797 2.448 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.634 -9.357 0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.925 -9.302 1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.454 -8.445 -0.406 1.00 0.00 H new ATOM 228 N ILE A 18 7.919 -5.741 0.016 1.00 0.00 N ATOM 229 CA ILE A 18 8.972 -4.939 -0.592 1.00 0.00 C ATOM 230 C ILE A 18 9.071 -3.543 0.029 1.00 0.00 C ATOM 231 O ILE A 18 9.640 -2.630 -0.572 1.00 0.00 O ATOM 232 CB ILE A 18 8.813 -4.821 -2.129 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.418 -4.313 -2.511 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.092 -6.164 -2.789 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.254 -4.034 -3.990 1.00 0.00 C ATOM 0 H ILE A 18 6.972 -5.480 -0.260 1.00 0.00 H new ATOM 0 HA ILE A 18 9.900 -5.472 -0.386 1.00 0.00 H new ATOM 0 HB ILE A 18 9.539 -4.092 -2.488 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.676 -5.051 -2.205 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.208 -3.400 -1.953 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.977 -6.070 -3.869 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.110 -6.478 -2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.389 -6.907 -2.413 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.242 -3.678 -4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.971 -3.273 -4.298 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.431 -4.949 -4.555 1.00 0.00 H new ATOM 247 N GLY A 19 8.565 -3.383 1.253 1.00 0.00 N ATOM 248 CA GLY A 19 8.675 -2.102 1.928 1.00 0.00 C ATOM 249 C GLY A 19 7.422 -1.241 1.902 1.00 0.00 C ATOM 250 O GLY A 19 7.399 -0.180 2.523 1.00 0.00 O ATOM 0 H GLY A 19 8.086 -4.111 1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.951 -2.281 2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.491 -1.540 1.474 1.00 0.00 H new ATOM 254 N CYS A 20 6.379 -1.666 1.204 1.00 0.00 N ATOM 255 CA CYS A 20 5.155 -0.869 1.162 1.00 0.00 C ATOM 256 C CYS A 20 4.402 -0.983 2.484 1.00 0.00 C ATOM 257 O CYS A 20 4.395 -2.033 3.118 1.00 0.00 O ATOM 258 CB CYS A 20 4.264 -1.283 -0.005 1.00 0.00 C ATOM 259 SG CYS A 20 4.978 -0.921 -1.644 1.00 0.00 S ATOM 0 H CYS A 20 6.350 -2.535 0.671 1.00 0.00 H new ATOM 0 HA CYS A 20 5.436 0.173 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.063 -2.352 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.305 -0.772 0.084 1.00 0.00 H new ATOM 264 N SER A 21 3.785 0.102 2.914 1.00 0.00 N ATOM 265 CA SER A 21 3.063 0.106 4.171 1.00 0.00 C ATOM 266 C SER A 21 1.677 0.721 4.003 1.00 0.00 C ATOM 267 O SER A 21 1.512 1.719 3.299 1.00 0.00 O ATOM 268 CB SER A 21 3.876 0.869 5.220 1.00 0.00 C ATOM 269 OG SER A 21 4.268 2.144 4.734 1.00 0.00 O ATOM 0 H SER A 21 3.770 0.990 2.412 1.00 0.00 H new ATOM 0 HA SER A 21 2.925 -0.922 4.505 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.284 0.988 6.127 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.760 0.292 5.490 1.00 0.00 H new ATOM 0 HG SER A 21 4.784 2.612 5.423 1.00 0.00 H new ATOM 275 N CYS A 22 0.690 0.110 4.646 1.00 0.00 N ATOM 276 CA CYS A 22 -0.682 0.589 4.572 1.00 0.00 C ATOM 277 C CYS A 22 -0.863 1.846 5.409 1.00 0.00 C ATOM 278 O CYS A 22 -0.516 1.874 6.591 1.00 0.00 O ATOM 279 CB CYS A 22 -1.656 -0.492 5.051 1.00 0.00 C ATOM 280 SG CYS A 22 -3.376 0.090 5.239 1.00 0.00 S ATOM 0 H CYS A 22 0.816 -0.720 5.225 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.896 0.827 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.639 -1.321 4.344 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.308 -0.882 6.008 1.00 0.00 H new ATOM 285 N LYS A 23 -1.417 2.877 4.790 1.00 0.00 N ATOM 286 CA LYS A 23 -1.666 4.141 5.458 1.00 0.00 C ATOM 287 C LYS A 23 -2.600 4.988 4.606 1.00 0.00 C ATOM 288 O LYS A 23 -2.480 5.017 3.385 1.00 0.00 O ATOM 289 CB LYS A 23 -0.351 4.880 5.744 1.00 0.00 C ATOM 290 CG LYS A 23 0.512 5.126 4.516 1.00 0.00 C ATOM 291 CD LYS A 23 1.903 5.598 4.907 1.00 0.00 C ATOM 292 CE LYS A 23 1.850 6.858 5.756 1.00 0.00 C ATOM 293 NZ LYS A 23 3.186 7.212 6.305 1.00 0.00 N ATOM 0 H LYS A 23 -1.706 2.859 3.812 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.143 3.949 6.419 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.581 5.839 6.209 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.225 4.304 6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.587 4.209 3.932 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.038 5.872 3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.414 4.809 5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.489 5.789 4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.473 7.686 5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.147 6.714 6.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.108 8.076 6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.535 6.433 6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.851 7.374 5.522 1.00 0.00 H new ATOM 307 N SER A 24 -3.555 5.643 5.253 1.00 0.00 N ATOM 308 CA SER A 24 -4.536 6.465 4.552 1.00 0.00 C ATOM 309 C SER A 24 -5.350 5.605 3.580 1.00 0.00 C ATOM 310 O SER A 24 -5.813 6.082 2.544 1.00 0.00 O ATOM 311 CB SER A 24 -3.844 7.619 3.816 1.00 0.00 C ATOM 312 OG SER A 24 -3.061 8.391 4.715 1.00 0.00 O ATOM 0 H SER A 24 -3.672 5.622 6.266 1.00 0.00 H new ATOM 0 HA SER A 24 -5.220 6.895 5.284 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.211 7.223 3.022 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.592 8.254 3.340 1.00 0.00 H new ATOM 0 HG SER A 24 -2.626 9.121 4.226 1.00 0.00 H new ATOM 318 N LYS A 25 -5.518 4.328 3.951 1.00 0.00 N ATOM 319 CA LYS A 25 -6.271 3.339 3.167 1.00 0.00 C ATOM 320 C LYS A 25 -5.542 2.923 1.884 1.00 0.00 C ATOM 321 O LYS A 25 -6.105 2.196 1.061 1.00 0.00 O ATOM 322 CB LYS A 25 -7.671 3.861 2.813 1.00 0.00 C ATOM 323 CG LYS A 25 -8.532 4.213 4.017 1.00 0.00 C ATOM 324 CD LYS A 25 -9.925 4.650 3.588 1.00 0.00 C ATOM 325 CE LYS A 25 -10.767 5.097 4.773 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.232 6.336 5.401 1.00 0.00 N ATOM 0 H LYS A 25 -5.130 3.948 4.815 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.361 2.457 3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.568 4.745 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.188 3.107 2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.606 3.350 4.679 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.057 5.012 4.586 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.845 5.467 2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.424 3.826 3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.792 5.270 4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.801 4.300 5.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.934 6.720 6.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.355 6.114 5.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.033 7.041 4.663 1.00 0.00 H new ATOM 340 N VAL A 26 -4.299 3.361 1.714 1.00 0.00 N ATOM 341 CA VAL A 26 -3.526 3.012 0.523 1.00 0.00 C ATOM 342 C VAL A 26 -2.112 2.572 0.913 1.00 0.00 C ATOM 343 O VAL A 26 -1.578 3.004 1.929 1.00 0.00 O ATOM 344 CB VAL A 26 -3.442 4.200 -0.472 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.780 3.783 -1.778 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.822 4.786 -0.746 1.00 0.00 C ATOM 0 H VAL A 26 -3.806 3.955 2.380 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.042 2.188 0.031 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.826 4.969 -0.006 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.737 4.638 -2.453 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.769 3.428 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.359 2.984 -2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.732 5.616 -1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.465 4.017 -1.175 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.257 5.144 0.187 1.00 0.00 H new ATOM 356 N CYS A 27 -1.518 1.705 0.114 1.00 0.00 N ATOM 357 CA CYS A 27 -0.174 1.217 0.386 1.00 0.00 C ATOM 358 C CYS A 27 0.867 2.195 -0.163 1.00 0.00 C ATOM 359 O CYS A 27 0.892 2.476 -1.365 1.00 0.00 O ATOM 360 CB CYS A 27 -0.002 -0.164 -0.248 1.00 0.00 C ATOM 361 SG CYS A 27 -1.341 -1.330 0.175 1.00 0.00 S ATOM 0 H CYS A 27 -1.944 1.322 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.027 1.137 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.045 -0.055 -1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.951 -0.586 0.071 1.00 0.00 H new ATOM 366 N TYR A 28 1.726 2.713 0.713 1.00 0.00 N ATOM 367 CA TYR A 28 2.764 3.658 0.304 1.00 0.00 C ATOM 368 C TYR A 28 4.146 3.155 0.693 1.00 0.00 C ATOM 369 O TYR A 28 4.311 2.481 1.709 1.00 0.00 O ATOM 370 CB TYR A 28 2.566 5.042 0.934 1.00 0.00 C ATOM 371 CG TYR A 28 1.329 5.786 0.481 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.092 5.540 1.057 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.409 6.757 -0.509 1.00 0.00 C ATOM 374 CE1 TYR A 28 -1.032 6.234 0.657 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.289 7.457 -0.914 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.930 7.191 -0.328 1.00 0.00 C ATOM 377 OH TYR A 28 -2.049 7.884 -0.729 1.00 0.00 O ATOM 0 H TYR A 28 1.724 2.495 1.709 1.00 0.00 H new ATOM 0 HA TYR A 28 2.685 3.743 -0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.525 4.928 2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.440 5.653 0.711 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.007 4.793 1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.363 6.968 -0.970 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.988 6.027 1.115 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.368 8.209 -1.686 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.804 8.523 -1.431 1.00 0.00 H new ATOM 387 N ARG A 29 5.128 3.507 -0.112 1.00 0.00 N ATOM 388 CA ARG A 29 6.512 3.124 0.126 1.00 0.00 C ATOM 389 C ARG A 29 7.422 4.291 -0.233 1.00 0.00 C ATOM 390 O ARG A 29 7.392 4.778 -1.361 1.00 0.00 O ATOM 391 CB ARG A 29 6.859 1.888 -0.705 1.00 0.00 C ATOM 392 CG ARG A 29 8.326 1.490 -0.673 1.00 0.00 C ATOM 393 CD ARG A 29 8.558 0.209 -1.461 1.00 0.00 C ATOM 394 NE ARG A 29 7.977 0.274 -2.808 1.00 0.00 N ATOM 395 CZ ARG A 29 8.483 0.989 -3.817 1.00 0.00 C ATOM 396 NH1 ARG A 29 9.647 1.617 -3.674 1.00 0.00 N ATOM 397 NH2 ARG A 29 7.834 1.055 -4.975 1.00 0.00 N ATOM 0 H ARG A 29 4.992 4.068 -0.953 1.00 0.00 H new ATOM 0 HA ARG A 29 6.653 2.877 1.178 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.261 1.049 -0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.569 2.070 -1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.934 2.293 -1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.647 1.350 0.359 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.629 0.020 -1.538 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.124 -0.632 -0.920 1.00 0.00 H new ATOM 0 HE ARG A 29 7.129 -0.264 -2.986 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.156 1.553 -2.792 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.031 2.162 -4.446 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.950 0.560 -5.093 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.220 1.601 -5.746 1.00 0.00 H new