USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 22 GLN :FLIP amide:sc= -0.353 F(o=-1.7!,f=-0.35) USER MOD Set 2.1: A 9 CYS SG : rot 169:sc= -7.87! USER MOD Set 2.2: A 29 CYS SG : rot 124:sc= -6.5! USER MOD Set 3.1: A 4 CYS SG : rot -9:sc= 0.597! USER MOD Set 3.2: A 19 CYS SG : rot -175:sc= -0.899! USER MOD Set 4.1: A 2 CYS SG : rot -47:sc= -2.7! USER MOD Set 4.2: A 30 CYS SG : rot 116:sc= -3.97! USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 30:sc= 0 USER MOD Single : A 18 THR OG1 : rot -150:sc= -0.847 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -2.936 -2.235 -2.598 1.00 0.00 N ATOM 14 CA CYS A 2 -3.187 -3.469 -3.338 1.00 0.00 C ATOM 15 C CYS A 2 -2.268 -4.576 -2.843 1.00 0.00 C ATOM 16 O CYS A 2 -1.077 -4.349 -2.628 1.00 0.00 O ATOM 17 CB CYS A 2 -2.943 -3.233 -4.831 1.00 0.00 C ATOM 18 SG CYS A 2 -1.366 -2.371 -5.053 1.00 0.00 S ATOM 0 HA CYS A 2 -4.223 -3.770 -3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.928 -4.184 -5.363 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.756 -2.643 -5.255 1.00 0.00 H new ATOM 0 HG CYS A 2 -1.293 -1.378 -4.217 1.00 0.00 H new ATOM 24 N TYR A 3 -2.820 -5.781 -2.667 1.00 0.00 N ATOM 25 CA TYR A 3 -2.020 -6.917 -2.201 1.00 0.00 C ATOM 26 C TYR A 3 -2.145 -8.095 -3.165 1.00 0.00 C ATOM 27 O TYR A 3 -2.670 -9.150 -2.809 1.00 0.00 O ATOM 28 CB TYR A 3 -2.501 -7.358 -0.818 1.00 0.00 C ATOM 29 CG TYR A 3 -2.607 -6.168 0.112 1.00 0.00 C ATOM 30 CD1 TYR A 3 -1.454 -5.607 0.675 1.00 0.00 C ATOM 31 CD2 TYR A 3 -3.865 -5.641 0.430 1.00 0.00 C ATOM 32 CE1 TYR A 3 -1.559 -4.521 1.553 1.00 0.00 C ATOM 33 CE2 TYR A 3 -3.970 -4.555 1.304 1.00 0.00 C ATOM 34 CZ TYR A 3 -2.817 -3.994 1.866 1.00 0.00 C ATOM 35 OH TYR A 3 -2.923 -2.927 2.735 1.00 0.00 O ATOM 0 H TYR A 3 -3.803 -5.993 -2.837 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.978 -6.602 -2.151 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.471 -7.848 -0.903 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.809 -8.091 -0.403 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.483 -6.012 0.432 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.756 -6.074 -0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.669 -4.090 1.988 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.941 -4.149 1.546 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.867 -2.685 2.842 1.00 0.00 H new ATOM 45 N CYS A 4 -1.617 -7.915 -4.371 1.00 0.00 N ATOM 46 CA CYS A 4 -1.620 -8.966 -5.387 1.00 0.00 C ATOM 47 C CYS A 4 -0.442 -8.738 -6.327 1.00 0.00 C ATOM 48 O CYS A 4 0.223 -7.727 -6.224 1.00 0.00 O ATOM 49 CB CYS A 4 -2.955 -9.001 -6.167 1.00 0.00 C ATOM 50 SG CYS A 4 -3.729 -10.641 -6.001 1.00 0.00 S ATOM 0 H CYS A 4 -1.178 -7.045 -4.672 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.519 -9.935 -4.899 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.628 -8.232 -5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.777 -8.778 -7.219 1.00 0.00 H new ATOM 0 HG CYS A 4 -2.894 -11.459 -5.432 1.00 0.00 H new ATOM 56 N ARG A 5 -0.198 -9.662 -7.243 1.00 0.00 N ATOM 57 CA ARG A 5 0.900 -9.497 -8.200 1.00 0.00 C ATOM 58 C ARG A 5 0.333 -9.021 -9.480 1.00 0.00 C ATOM 59 O ARG A 5 -0.364 -9.760 -10.179 1.00 0.00 O ATOM 60 CB ARG A 5 1.575 -10.821 -8.465 1.00 0.00 C ATOM 61 CG ARG A 5 2.764 -10.647 -9.385 1.00 0.00 C ATOM 62 CD ARG A 5 3.402 -12.017 -9.561 1.00 0.00 C ATOM 63 NE ARG A 5 2.487 -12.911 -10.267 1.00 0.00 N ATOM 64 CZ ARG A 5 2.762 -14.206 -10.425 1.00 0.00 C ATOM 65 NH1 ARG A 5 3.846 -14.715 -9.909 1.00 0.00 N ATOM 66 NH2 ARG A 5 1.938 -14.968 -11.092 1.00 0.00 N ATOM 0 H ARG A 5 -0.733 -10.524 -7.349 1.00 0.00 H new ATOM 0 HA ARG A 5 1.623 -8.792 -7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.901 -11.263 -7.523 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.862 -11.514 -8.912 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.450 -10.243 -10.347 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.479 -9.942 -8.961 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.334 -11.924 -10.119 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.654 -12.437 -8.587 1.00 0.00 H new ATOM 0 HE ARG A 5 1.618 -12.536 -10.648 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.487 -14.122 -9.382 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.053 -15.706 -10.032 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.087 -14.572 -11.491 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.146 -15.959 -11.215 1.00 0.00 H new ATOM 80 N ILE A 6 0.646 -7.802 -9.802 1.00 0.00 N ATOM 81 CA ILE A 6 0.183 -7.223 -11.026 1.00 0.00 C ATOM 82 C ILE A 6 1.386 -7.123 -11.923 1.00 0.00 C ATOM 83 O ILE A 6 2.518 -7.129 -11.445 1.00 0.00 O ATOM 84 CB ILE A 6 -0.459 -5.834 -10.785 1.00 0.00 C ATOM 85 CG1 ILE A 6 -0.052 -5.293 -9.400 1.00 0.00 C ATOM 86 CG2 ILE A 6 -1.993 -5.938 -10.869 1.00 0.00 C ATOM 87 CD1 ILE A 6 -0.912 -5.917 -8.292 1.00 0.00 C ATOM 0 H ILE A 6 1.224 -7.186 -9.230 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.595 -7.836 -11.481 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.104 -5.148 -11.554 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.000 -5.511 -9.215 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.161 -4.209 -9.383 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.434 -4.956 -10.698 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.280 -6.298 -11.857 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.353 -6.634 -10.111 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.605 -5.519 -7.325 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.961 -5.677 -8.467 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.782 -6.999 -8.296 1.00 0.00 H new ATOM 99 N PRO A 7 1.194 -7.033 -13.185 1.00 0.00 N ATOM 100 CA PRO A 7 2.335 -6.925 -14.117 1.00 0.00 C ATOM 101 C PRO A 7 3.341 -5.851 -13.680 1.00 0.00 C ATOM 102 O PRO A 7 4.408 -5.713 -14.276 1.00 0.00 O ATOM 103 CB PRO A 7 1.659 -6.569 -15.425 1.00 0.00 C ATOM 104 CG PRO A 7 0.297 -7.163 -15.336 1.00 0.00 C ATOM 105 CD PRO A 7 -0.107 -7.029 -13.884 1.00 0.00 C ATOM 0 HA PRO A 7 2.931 -7.836 -14.172 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.609 -5.489 -15.561 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.209 -6.972 -16.275 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.403 -6.640 -15.988 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.303 -8.208 -15.647 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.662 -6.109 -13.701 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.742 -7.854 -13.562 1.00 0.00 H new ATOM 113 N ALA A 8 2.992 -5.098 -12.627 1.00 0.00 N ATOM 114 CA ALA A 8 3.869 -4.047 -12.102 1.00 0.00 C ATOM 115 C ALA A 8 4.094 -4.211 -10.614 1.00 0.00 C ATOM 116 O ALA A 8 3.212 -3.900 -9.820 1.00 0.00 O ATOM 117 CB ALA A 8 3.205 -2.701 -12.301 1.00 0.00 C ATOM 0 H ALA A 8 2.110 -5.199 -12.125 1.00 0.00 H new ATOM 0 HA ALA A 8 4.820 -4.115 -12.630 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.852 -1.915 -11.912 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.030 -2.535 -13.364 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.253 -2.683 -11.770 1.00 0.00 H new ATOM 123 N CYS A 9 5.283 -4.669 -10.241 1.00 0.00 N ATOM 124 CA CYS A 9 5.640 -4.843 -8.834 1.00 0.00 C ATOM 125 C CYS A 9 6.721 -5.890 -8.713 1.00 0.00 C ATOM 126 O CYS A 9 7.087 -6.287 -7.619 1.00 0.00 O ATOM 127 CB CYS A 9 4.445 -5.288 -7.986 1.00 0.00 C ATOM 128 SG CYS A 9 3.465 -6.490 -8.923 1.00 0.00 S ATOM 0 H CYS A 9 6.021 -4.928 -10.895 1.00 0.00 H new ATOM 0 HA CYS A 9 5.985 -3.876 -8.467 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.791 -5.732 -7.053 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.831 -4.427 -7.721 1.00 0.00 H new ATOM 0 HG CYS A 9 2.595 -7.049 -8.135 1.00 0.00 H new ATOM 134 N ILE A 10 7.211 -6.363 -9.833 1.00 0.00 N ATOM 135 CA ILE A 10 8.224 -7.387 -9.791 1.00 0.00 C ATOM 136 C ILE A 10 9.499 -6.804 -9.189 1.00 0.00 C ATOM 137 O ILE A 10 10.161 -7.439 -8.367 1.00 0.00 O ATOM 138 CB ILE A 10 8.501 -7.911 -11.197 1.00 0.00 C ATOM 139 CG1 ILE A 10 7.187 -8.345 -11.866 1.00 0.00 C ATOM 140 CG2 ILE A 10 9.459 -9.100 -11.116 1.00 0.00 C ATOM 141 CD1 ILE A 10 6.429 -9.347 -10.983 1.00 0.00 C ATOM 0 H ILE A 10 6.932 -6.063 -10.767 1.00 0.00 H new ATOM 0 HA ILE A 10 7.876 -8.217 -9.175 1.00 0.00 H new ATOM 0 HB ILE A 10 8.954 -7.119 -11.793 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.562 -7.471 -12.051 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.399 -8.796 -12.835 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.658 -9.476 -12.120 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.394 -8.783 -10.655 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.008 -9.890 -10.515 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.503 -9.639 -11.477 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.048 -10.229 -10.820 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.198 -8.884 -10.024 1.00 0.00 H new ATOM 153 N ALA A 11 9.832 -5.584 -9.606 1.00 0.00 N ATOM 154 CA ALA A 11 11.022 -4.891 -9.111 1.00 0.00 C ATOM 155 C ALA A 11 10.646 -3.844 -8.061 1.00 0.00 C ATOM 156 O ALA A 11 9.527 -3.331 -8.059 1.00 0.00 O ATOM 157 CB ALA A 11 11.722 -4.202 -10.277 1.00 0.00 C ATOM 0 H ALA A 11 9.292 -5.052 -10.289 1.00 0.00 H new ATOM 0 HA ALA A 11 11.685 -5.623 -8.650 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.610 -3.684 -9.914 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.014 -4.947 -11.017 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.044 -3.482 -10.735 1.00 0.00 H new ATOM 163 N GLY A 12 11.590 -3.527 -7.174 1.00 0.00 N ATOM 164 CA GLY A 12 11.349 -2.531 -6.126 1.00 0.00 C ATOM 165 C GLY A 12 10.674 -3.160 -4.919 1.00 0.00 C ATOM 166 O GLY A 12 10.272 -2.466 -3.987 1.00 0.00 O ATOM 0 H GLY A 12 12.522 -3.941 -7.159 1.00 0.00 H new ATOM 0 HA2 GLY A 12 12.294 -2.080 -5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.724 -1.729 -6.519 1.00 0.00 H new ATOM 170 N GLU A 13 10.538 -4.477 -4.953 1.00 0.00 N ATOM 171 CA GLU A 13 9.889 -5.192 -3.867 1.00 0.00 C ATOM 172 C GLU A 13 10.217 -6.680 -3.933 1.00 0.00 C ATOM 173 O GLU A 13 10.983 -7.120 -4.792 1.00 0.00 O ATOM 174 CB GLU A 13 8.381 -4.997 -3.977 1.00 0.00 C ATOM 175 CG GLU A 13 7.899 -5.563 -5.318 1.00 0.00 C ATOM 176 CD GLU A 13 7.701 -7.074 -5.217 1.00 0.00 C ATOM 177 OE1 GLU A 13 6.737 -7.486 -4.595 1.00 0.00 O ATOM 178 OE2 GLU A 13 8.520 -7.795 -5.763 1.00 0.00 O ATOM 0 H GLU A 13 10.866 -5.069 -5.716 1.00 0.00 H new ATOM 0 HA GLU A 13 10.250 -4.800 -2.916 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.876 -5.500 -3.153 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.132 -3.938 -3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.963 -5.085 -5.606 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.626 -5.336 -6.098 1.00 0.00 H new ATOM 185 N ARG A 14 9.623 -7.451 -3.024 1.00 0.00 N ATOM 186 CA ARG A 14 9.839 -8.899 -2.976 1.00 0.00 C ATOM 187 C ARG A 14 8.509 -9.639 -2.872 1.00 0.00 C ATOM 188 O ARG A 14 7.530 -9.102 -2.355 1.00 0.00 O ATOM 189 CB ARG A 14 10.710 -9.249 -1.776 1.00 0.00 C ATOM 190 CG ARG A 14 12.126 -8.730 -2.013 1.00 0.00 C ATOM 191 CD ARG A 14 12.981 -9.036 -0.789 1.00 0.00 C ATOM 192 NE ARG A 14 14.348 -8.569 -0.995 1.00 0.00 N ATOM 193 CZ ARG A 14 15.337 -8.987 -0.214 1.00 0.00 C ATOM 194 NH1 ARG A 14 15.088 -9.803 0.774 1.00 0.00 N ATOM 195 NH2 ARG A 14 16.557 -8.578 -0.431 1.00 0.00 N ATOM 0 H ARG A 14 8.987 -7.098 -2.309 1.00 0.00 H new ATOM 0 HA ARG A 14 10.339 -9.205 -3.895 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.295 -8.808 -0.870 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.726 -10.329 -1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.555 -9.199 -2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.107 -7.656 -2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.554 -8.554 0.091 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.981 -10.109 -0.596 1.00 0.00 H new ATOM 0 HE ARG A 14 14.547 -7.912 -1.750 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.134 -10.119 0.946 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.848 -10.124 1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.751 -7.937 -1.201 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.317 -8.899 0.169 1.00 0.00 H new ATOM 209 N ARG A 15 8.481 -10.872 -3.368 1.00 0.00 N ATOM 210 CA ARG A 15 7.262 -11.679 -3.330 1.00 0.00 C ATOM 211 C ARG A 15 7.148 -12.425 -2.007 1.00 0.00 C ATOM 212 O ARG A 15 7.776 -13.466 -1.815 1.00 0.00 O ATOM 213 CB ARG A 15 7.280 -12.690 -4.478 1.00 0.00 C ATOM 214 CG ARG A 15 5.967 -13.481 -4.506 1.00 0.00 C ATOM 215 CD ARG A 15 6.044 -14.534 -5.606 1.00 0.00 C ATOM 216 NE ARG A 15 6.105 -13.890 -6.913 1.00 0.00 N ATOM 217 CZ ARG A 15 6.243 -14.602 -8.025 1.00 0.00 C ATOM 218 NH1 ARG A 15 6.310 -15.903 -7.962 1.00 0.00 N ATOM 219 NH2 ARG A 15 6.310 -14.000 -9.180 1.00 0.00 N ATOM 0 H ARG A 15 9.282 -11.334 -3.799 1.00 0.00 H new ATOM 0 HA ARG A 15 6.405 -11.013 -3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.421 -12.172 -5.427 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.122 -13.372 -4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.794 -13.957 -3.541 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.127 -12.810 -4.686 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.924 -15.161 -5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.174 -15.189 -5.555 1.00 0.00 H new ATOM 0 HE ARG A 15 6.040 -12.874 -6.974 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.256 -16.373 -7.058 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.416 -16.450 -8.816 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.256 -12.983 -9.229 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.416 -14.547 -10.035 1.00 0.00 H new ATOM 233 N TYR A 16 6.332 -11.894 -1.101 1.00 0.00 N ATOM 234 CA TYR A 16 6.125 -12.524 0.203 1.00 0.00 C ATOM 235 C TYR A 16 4.800 -13.275 0.239 1.00 0.00 C ATOM 236 O TYR A 16 4.685 -14.381 -0.291 1.00 0.00 O ATOM 237 CB TYR A 16 6.130 -11.456 1.299 1.00 0.00 C ATOM 238 CG TYR A 16 7.544 -10.970 1.540 1.00 0.00 C ATOM 239 CD1 TYR A 16 8.493 -11.840 2.086 1.00 0.00 C ATOM 240 CD2 TYR A 16 7.901 -9.651 1.226 1.00 0.00 C ATOM 241 CE1 TYR A 16 9.802 -11.396 2.315 1.00 0.00 C ATOM 242 CE2 TYR A 16 9.209 -9.207 1.458 1.00 0.00 C ATOM 243 CZ TYR A 16 10.159 -10.079 2.003 1.00 0.00 C ATOM 244 OH TYR A 16 11.448 -9.641 2.231 1.00 0.00 O ATOM 0 H TYR A 16 5.804 -11.033 -1.243 1.00 0.00 H new ATOM 0 HA TYR A 16 6.935 -13.234 0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.494 -10.620 1.007 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.715 -11.866 2.220 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.217 -12.855 2.331 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.168 -8.978 0.806 1.00 0.00 H new ATOM 0 HE1 TYR A 16 10.536 -12.070 2.732 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.485 -8.191 1.216 1.00 0.00 H new ATOM 0 HH TYR A 16 12.070 -10.394 2.143 1.00 0.00 H new ATOM 254 N GLY A 17 3.800 -12.660 0.864 1.00 0.00 N ATOM 255 CA GLY A 17 2.489 -13.276 0.959 1.00 0.00 C ATOM 256 C GLY A 17 1.942 -13.537 -0.432 1.00 0.00 C ATOM 257 O GLY A 17 1.643 -12.604 -1.177 1.00 0.00 O ATOM 0 H GLY A 17 3.875 -11.744 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.556 -14.211 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.810 -12.625 1.510 1.00 0.00 H new ATOM 261 N THR A 18 1.824 -14.811 -0.786 1.00 0.00 N ATOM 262 CA THR A 18 1.320 -15.189 -2.104 1.00 0.00 C ATOM 263 C THR A 18 -0.132 -15.643 -2.008 1.00 0.00 C ATOM 264 O THR A 18 -0.460 -16.561 -1.256 1.00 0.00 O ATOM 265 CB THR A 18 2.170 -16.321 -2.686 1.00 0.00 C ATOM 266 OG1 THR A 18 1.376 -17.099 -3.567 1.00 0.00 O ATOM 267 CG2 THR A 18 2.679 -17.211 -1.549 1.00 0.00 C ATOM 0 H THR A 18 2.068 -15.597 -0.184 1.00 0.00 H new ATOM 0 HA THR A 18 1.378 -14.319 -2.758 1.00 0.00 H new ATOM 0 HB THR A 18 3.016 -15.899 -3.228 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.699 -18.024 -3.568 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.285 -18.018 -1.962 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.284 -16.616 -0.865 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.831 -17.633 -1.010 1.00 0.00 H new ATOM 275 N CYS A 19 -0.996 -14.989 -2.782 1.00 0.00 N ATOM 276 CA CYS A 19 -2.422 -15.315 -2.803 1.00 0.00 C ATOM 277 C CYS A 19 -2.750 -16.145 -4.040 1.00 0.00 C ATOM 278 O CYS A 19 -2.348 -15.795 -5.147 1.00 0.00 O ATOM 279 CB CYS A 19 -3.248 -14.017 -2.791 1.00 0.00 C ATOM 280 SG CYS A 19 -3.340 -13.305 -4.459 1.00 0.00 S ATOM 0 H CYS A 19 -0.732 -14.226 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.672 -15.901 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.253 -14.222 -2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.797 -13.298 -2.107 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.959 -12.163 -4.410 1.00 0.00 H new ATOM 286 N ILE A 20 -3.474 -17.248 -3.856 1.00 0.00 N ATOM 287 CA ILE A 20 -3.823 -18.097 -4.993 1.00 0.00 C ATOM 288 C ILE A 20 -5.077 -17.561 -5.671 1.00 0.00 C ATOM 289 O ILE A 20 -6.163 -17.565 -5.090 1.00 0.00 O ATOM 290 CB ILE A 20 -4.075 -19.536 -4.528 1.00 0.00 C ATOM 291 CG1 ILE A 20 -2.985 -19.964 -3.540 1.00 0.00 C ATOM 292 CG2 ILE A 20 -4.057 -20.471 -5.738 1.00 0.00 C ATOM 293 CD1 ILE A 20 -1.597 -19.738 -4.149 1.00 0.00 C ATOM 0 H ILE A 20 -3.823 -17.569 -2.953 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.992 -18.091 -5.699 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.046 -19.588 -4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.080 -19.396 -2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.110 -21.016 -3.283 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.236 -21.495 -5.409 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.837 -20.173 -6.439 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.086 -20.412 -6.229 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.832 -20.046 -3.436 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.500 -20.326 -5.062 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.470 -18.681 -4.383 1.00 0.00 H new ATOM 305 N TYR A 21 -4.913 -17.095 -6.906 1.00 0.00 N ATOM 306 CA TYR A 21 -6.028 -16.546 -7.672 1.00 0.00 C ATOM 307 C TYR A 21 -5.816 -16.795 -9.161 1.00 0.00 C ATOM 308 O TYR A 21 -4.880 -16.264 -9.759 1.00 0.00 O ATOM 309 CB TYR A 21 -6.137 -15.042 -7.413 1.00 0.00 C ATOM 310 CG TYR A 21 -7.281 -14.466 -8.215 1.00 0.00 C ATOM 311 CD1 TYR A 21 -8.602 -14.667 -7.794 1.00 0.00 C ATOM 312 CD2 TYR A 21 -7.023 -13.728 -9.377 1.00 0.00 C ATOM 313 CE1 TYR A 21 -9.662 -14.131 -8.535 1.00 0.00 C ATOM 314 CE2 TYR A 21 -8.084 -13.191 -10.117 1.00 0.00 C ATOM 315 CZ TYR A 21 -9.402 -13.393 -9.696 1.00 0.00 C ATOM 316 OH TYR A 21 -10.448 -12.863 -10.424 1.00 0.00 O ATOM 0 H TYR A 21 -4.019 -17.087 -7.398 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.949 -17.037 -7.359 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -6.296 -14.857 -6.351 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.204 -14.548 -7.686 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.803 -15.235 -6.898 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.005 -13.573 -9.703 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.680 -14.287 -8.211 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.884 -12.621 -11.012 1.00 0.00 H new ATOM 0 HH TYR A 21 -10.095 -12.379 -11.199 1.00 0.00 H new ATOM 326 N GLN A 22 -6.687 -17.602 -9.754 1.00 0.00 N ATOM 327 CA GLN A 22 -6.576 -17.907 -11.176 1.00 0.00 C ATOM 328 C GLN A 22 -5.148 -18.321 -11.524 1.00 0.00 C ATOM 329 O GLN A 22 -4.737 -18.244 -12.682 1.00 0.00 O ATOM 330 CB GLN A 22 -6.969 -16.684 -12.003 1.00 0.00 C ATOM 331 CG GLN A 22 -8.466 -16.415 -11.841 1.00 0.00 C ATOM 332 CD GLN A 22 -8.857 -15.165 -12.621 1.00 0.00 C ATOM 333 OE1 GLN A 22 -7.925 -14.369 -13.068 1.00 0.00 O flip ATOM 334 NE2 GLN A 22 -10.043 -14.907 -12.829 1.00 0.00 N flip ATOM 0 H GLN A 22 -7.469 -18.053 -9.280 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.249 -18.733 -11.406 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.396 -15.815 -11.680 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.731 -16.851 -13.053 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.039 -17.271 -12.198 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.709 -16.287 -10.786 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.770 -15.531 -12.478 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.299 -14.069 -13.352 1.00 0.00 H new ATOM 343 N GLY A 23 -4.398 -18.762 -10.516 1.00 0.00 N ATOM 344 CA GLY A 23 -3.017 -19.187 -10.729 1.00 0.00 C ATOM 345 C GLY A 23 -2.051 -18.006 -10.664 1.00 0.00 C ATOM 346 O GLY A 23 -1.004 -18.017 -11.314 1.00 0.00 O ATOM 0 H GLY A 23 -4.720 -18.834 -9.551 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.742 -19.925 -9.975 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.931 -19.675 -11.700 1.00 0.00 H new ATOM 350 N ARG A 24 -2.405 -16.984 -9.879 1.00 0.00 N ATOM 351 CA ARG A 24 -1.556 -15.791 -9.738 1.00 0.00 C ATOM 352 C ARG A 24 -1.230 -15.523 -8.268 1.00 0.00 C ATOM 353 O ARG A 24 -2.127 -15.352 -7.445 1.00 0.00 O ATOM 354 CB ARG A 24 -2.277 -14.579 -10.329 1.00 0.00 C ATOM 355 CG ARG A 24 -2.355 -14.729 -11.849 1.00 0.00 C ATOM 356 CD ARG A 24 -3.129 -13.549 -12.439 1.00 0.00 C ATOM 357 NE ARG A 24 -3.211 -13.674 -13.890 1.00 0.00 N ATOM 358 CZ ARG A 24 -3.969 -12.851 -14.608 1.00 0.00 C ATOM 359 NH1 ARG A 24 -4.663 -11.919 -14.015 1.00 0.00 N ATOM 360 NH2 ARG A 24 -4.022 -12.980 -15.905 1.00 0.00 N ATOM 0 H ARG A 24 -3.267 -16.956 -9.334 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.623 -15.966 -10.273 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.279 -14.497 -9.908 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.746 -13.663 -10.069 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.352 -14.768 -12.273 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.847 -15.666 -12.108 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.132 -13.513 -12.013 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.636 -12.613 -12.175 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.678 -14.405 -14.361 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.624 -11.822 -13.000 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.245 -11.288 -14.566 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.482 -13.712 -16.367 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.603 -12.349 -16.457 1.00 0.00 H new ATOM 374 N LEU A 25 0.064 -15.488 -7.953 1.00 0.00 N ATOM 375 CA LEU A 25 0.522 -15.243 -6.585 1.00 0.00 C ATOM 376 C LEU A 25 0.487 -13.750 -6.262 1.00 0.00 C ATOM 377 O LEU A 25 0.435 -12.926 -7.163 1.00 0.00 O ATOM 378 CB LEU A 25 1.960 -15.755 -6.419 1.00 0.00 C ATOM 379 CG LEU A 25 2.126 -17.096 -7.140 1.00 0.00 C ATOM 380 CD1 LEU A 25 3.497 -17.687 -6.803 1.00 0.00 C ATOM 381 CD2 LEU A 25 1.031 -18.072 -6.701 1.00 0.00 C ATOM 0 H LEU A 25 0.816 -15.627 -8.628 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.144 -15.771 -5.903 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.663 -15.026 -6.823 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.194 -15.871 -5.361 1.00 0.00 H new ATOM 0 HG LEU A 25 2.047 -16.933 -8.215 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.618 -18.642 -7.315 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.279 -17.000 -7.127 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.572 -17.841 -5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.160 -19.021 -7.221 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.099 -18.235 -5.625 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.054 -17.655 -6.944 1.00 0.00 H new ATOM 393 N TRP A 26 0.528 -13.407 -4.971 1.00 0.00 N ATOM 394 CA TRP A 26 0.522 -11.996 -4.548 1.00 0.00 C ATOM 395 C TRP A 26 1.944 -11.526 -4.282 1.00 0.00 C ATOM 396 O TRP A 26 2.609 -12.004 -3.362 1.00 0.00 O ATOM 397 CB TRP A 26 -0.336 -11.821 -3.266 1.00 0.00 C ATOM 398 CG TRP A 26 0.055 -10.620 -2.450 1.00 0.00 C ATOM 399 CD1 TRP A 26 0.462 -9.436 -2.946 1.00 0.00 C ATOM 400 CD2 TRP A 26 0.057 -10.476 -0.996 1.00 0.00 C ATOM 401 NE1 TRP A 26 0.736 -8.576 -1.892 1.00 0.00 N ATOM 402 CE2 TRP A 26 0.501 -9.174 -0.671 1.00 0.00 C ATOM 403 CE3 TRP A 26 -0.273 -11.345 0.060 1.00 0.00 C ATOM 404 CZ2 TRP A 26 0.612 -8.748 0.655 1.00 0.00 C ATOM 405 CZ3 TRP A 26 -0.165 -10.920 1.394 1.00 0.00 C ATOM 406 CH2 TRP A 26 0.277 -9.623 1.690 1.00 0.00 C ATOM 0 H TRP A 26 0.565 -14.078 -4.204 1.00 0.00 H new ATOM 0 HA TRP A 26 0.089 -11.395 -5.348 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.385 -11.734 -3.548 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.244 -12.716 -2.650 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.559 -9.195 -3.994 1.00 0.00 H new ATOM 0 HE1 TRP A 26 1.070 -7.619 -2.006 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.612 -12.347 -0.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.955 -7.748 0.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.424 -11.596 2.196 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.358 -9.301 2.718 1.00 0.00 H new ATOM 417 N ALA A 27 2.388 -10.559 -5.072 1.00 0.00 N ATOM 418 CA ALA A 27 3.710 -9.988 -4.892 1.00 0.00 C ATOM 419 C ALA A 27 3.548 -8.731 -4.070 1.00 0.00 C ATOM 420 O ALA A 27 2.499 -8.096 -4.109 1.00 0.00 O ATOM 421 CB ALA A 27 4.353 -9.666 -6.244 1.00 0.00 C ATOM 0 H ALA A 27 1.852 -10.156 -5.841 1.00 0.00 H new ATOM 0 HA ALA A 27 4.364 -10.698 -4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.343 -9.239 -6.084 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.443 -10.580 -6.831 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.732 -8.949 -6.781 1.00 0.00 H new ATOM 427 N PHE A 28 4.554 -8.355 -3.315 1.00 0.00 N ATOM 428 CA PHE A 28 4.407 -7.169 -2.501 1.00 0.00 C ATOM 429 C PHE A 28 4.527 -5.948 -3.397 1.00 0.00 C ATOM 430 O PHE A 28 5.615 -5.553 -3.801 1.00 0.00 O ATOM 431 CB PHE A 28 5.482 -7.180 -1.426 1.00 0.00 C ATOM 432 CG PHE A 28 5.272 -6.041 -0.461 1.00 0.00 C ATOM 433 CD1 PHE A 28 5.787 -4.775 -0.754 1.00 0.00 C ATOM 434 CD2 PHE A 28 4.571 -6.254 0.734 1.00 0.00 C ATOM 435 CE1 PHE A 28 5.604 -3.719 0.145 1.00 0.00 C ATOM 436 CE2 PHE A 28 4.391 -5.199 1.636 1.00 0.00 C ATOM 437 CZ PHE A 28 4.907 -3.931 1.341 1.00 0.00 C ATOM 0 H PHE A 28 5.453 -8.832 -3.246 1.00 0.00 H new ATOM 0 HA PHE A 28 3.433 -7.143 -2.012 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.459 -8.129 -0.889 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.467 -7.098 -1.886 1.00 0.00 H new ATOM 0 HD1 PHE A 28 6.327 -4.612 -1.675 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.170 -7.231 0.959 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.000 -2.741 -0.083 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.855 -5.363 2.559 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.767 -3.116 2.036 1.00 0.00 H new ATOM 447 N CYS A 29 3.363 -5.388 -3.720 1.00 0.00 N ATOM 448 CA CYS A 29 3.257 -4.233 -4.601 1.00 0.00 C ATOM 449 C CYS A 29 3.170 -2.941 -3.795 1.00 0.00 C ATOM 450 O CYS A 29 2.570 -2.909 -2.721 1.00 0.00 O ATOM 451 CB CYS A 29 2.007 -4.401 -5.453 1.00 0.00 C ATOM 452 SG CYS A 29 2.119 -5.969 -6.327 1.00 0.00 S ATOM 0 H CYS A 29 2.465 -5.726 -3.375 1.00 0.00 H new ATOM 0 HA CYS A 29 4.143 -4.171 -5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.116 -4.380 -4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.918 -3.578 -6.162 1.00 0.00 H new ATOM 0 HG CYS A 29 1.072 -6.691 -6.059 1.00 0.00 H new ATOM 458 N CYS A 30 3.781 -1.884 -4.322 1.00 0.00 N ATOM 459 CA CYS A 30 3.785 -0.589 -3.652 1.00 0.00 C ATOM 460 C CYS A 30 4.740 -0.609 -2.461 1.00 0.00 C ATOM 461 O CYS A 30 4.503 0.135 -1.523 1.00 0.00 O ATOM 462 CB CYS A 30 2.366 -0.220 -3.184 1.00 0.00 C ATOM 463 SG CYS A 30 1.153 -0.847 -4.373 1.00 0.00 S ATOM 464 OXT CYS A 30 5.696 -1.366 -2.507 1.00 0.00 O ATOM 0 H CYS A 30 4.280 -1.900 -5.212 1.00 0.00 H new ATOM 0 HA CYS A 30 4.126 0.164 -4.363 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.176 -0.643 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.273 0.862 -3.090 1.00 0.00 H new ATOM 0 HG CYS A 30 0.411 -1.748 -3.801 1.00 0.00 H new