USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 3 GLN : amide:sc= -1.17 K(o=-1.2,f=-3.7!) USER MOD Single : A 4 LYS NZ :NH3+ -129:sc= 0.0759 (180deg=-0.271) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0303 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -171:sc=-0.00341 (180deg=-0.114) USER MOD Single : A 19 MET CE :methyl 164:sc= -0.276 (180deg=-0.777) USER MOD Single : A 26 LYS NZ :NH3+ -134:sc= -0.341 (180deg=-2.09!) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -9.039 4.145 0.743 1.00 0.00 N ATOM 23 CA CYS A 2 -7.847 4.303 -0.046 1.00 0.00 C ATOM 24 C CYS A 2 -6.681 4.623 0.845 1.00 0.00 C ATOM 25 O CYS A 2 -6.789 5.410 1.805 1.00 0.00 O ATOM 26 CB CYS A 2 -8.015 5.367 -1.126 1.00 0.00 C ATOM 27 SG CYS A 2 -6.522 5.711 -2.145 1.00 0.00 S ATOM 0 HA CYS A 2 -7.655 3.360 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.823 5.060 -1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.329 6.296 -0.650 1.00 0.00 H new ATOM 32 N GLN A 3 -5.579 4.073 0.487 1.00 0.00 N ATOM 33 CA GLN A 3 -4.374 4.128 1.269 1.00 0.00 C ATOM 34 C GLN A 3 -3.615 5.383 0.917 1.00 0.00 C ATOM 35 O GLN A 3 -3.061 5.509 -0.182 1.00 0.00 O ATOM 36 CB GLN A 3 -3.484 2.888 1.005 1.00 0.00 C ATOM 37 CG GLN A 3 -3.998 1.520 1.527 1.00 0.00 C ATOM 38 CD GLN A 3 -5.421 1.213 1.152 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.693 0.698 0.076 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.328 1.447 2.063 1.00 0.00 N ATOM 0 H GLN A 3 -5.475 3.553 -0.384 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.641 4.135 2.326 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.333 2.804 -0.071 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.506 3.073 1.450 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.354 0.731 1.140 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.908 1.501 2.613 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.062 1.878 2.948 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.302 1.198 1.889 1.00 0.00 H new ATOM 49 N LYS A 4 -3.685 6.345 1.788 1.00 0.00 N ATOM 50 CA LYS A 4 -2.976 7.576 1.597 1.00 0.00 C ATOM 51 C LYS A 4 -1.753 7.579 2.450 1.00 0.00 C ATOM 52 O LYS A 4 -1.827 7.717 3.663 1.00 0.00 O ATOM 53 CB LYS A 4 -3.884 8.731 1.874 1.00 0.00 C ATOM 54 CG LYS A 4 -5.027 8.794 0.886 1.00 0.00 C ATOM 55 CD LYS A 4 -5.944 9.930 1.189 1.00 0.00 C ATOM 56 CE LYS A 4 -6.700 9.718 2.495 1.00 0.00 C ATOM 57 NZ LYS A 4 -7.556 8.491 2.472 1.00 0.00 N ATOM 0 H LYS A 4 -4.232 6.300 2.647 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.649 7.674 0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.282 8.647 2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.315 9.660 1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.632 8.903 -0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.584 7.858 0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.369 10.854 1.248 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.656 10.049 0.373 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.986 9.643 3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.325 10.589 2.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.521 8.735 2.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.582 8.104 1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.161 7.780 3.120 1.00 0.00 H new ATOM 71 N TRP A 5 -0.640 7.516 1.790 1.00 0.00 N ATOM 72 CA TRP A 5 0.653 7.246 2.402 1.00 0.00 C ATOM 73 C TRP A 5 0.541 5.967 3.260 1.00 0.00 C ATOM 74 O TRP A 5 -0.196 5.050 2.886 1.00 0.00 O ATOM 75 CB TRP A 5 1.175 8.432 3.204 1.00 0.00 C ATOM 76 CG TRP A 5 2.662 8.607 3.026 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.677 7.783 3.469 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.298 9.672 2.325 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.887 8.292 3.080 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.684 9.448 2.385 1.00 0.00 C ATOM 81 CE3 TRP A 5 2.825 10.798 1.654 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.600 10.311 1.798 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.733 11.650 1.074 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.106 11.404 1.149 1.00 0.00 C ATOM 0 H TRP A 5 -0.588 7.653 0.781 1.00 0.00 H new ATOM 0 HA TRP A 5 1.389 7.085 1.614 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.660 9.340 2.890 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.948 8.287 4.260 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.538 6.875 4.036 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.796 7.873 3.278 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.765 10.997 1.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.662 10.124 1.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.379 12.526 0.551 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.792 12.095 0.682 1.00 0.00 H new ATOM 95 N MET A 6 1.251 5.911 4.389 1.00 0.00 N ATOM 96 CA MET A 6 1.273 4.726 5.233 1.00 0.00 C ATOM 97 C MET A 6 -0.113 4.325 5.747 1.00 0.00 C ATOM 98 O MET A 6 -0.677 4.954 6.646 1.00 0.00 O ATOM 99 CB MET A 6 2.287 4.866 6.399 1.00 0.00 C ATOM 100 CG MET A 6 2.065 6.046 7.341 1.00 0.00 C ATOM 101 SD MET A 6 3.233 6.044 8.718 1.00 0.00 S ATOM 102 CE MET A 6 2.737 7.529 9.593 1.00 0.00 C ATOM 0 H MET A 6 1.821 6.682 4.737 1.00 0.00 H new ATOM 0 HA MET A 6 1.610 3.912 4.591 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.264 3.948 6.987 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.288 4.948 5.976 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.163 6.978 6.784 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.047 6.013 7.729 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.369 7.662 10.471 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.843 8.392 8.935 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.697 7.437 9.906 1.00 0.00 H new ATOM 112 N TRP A 7 -0.647 3.289 5.148 1.00 0.00 N ATOM 113 CA TRP A 7 -1.912 2.667 5.545 1.00 0.00 C ATOM 114 C TRP A 7 -1.714 1.187 5.561 1.00 0.00 C ATOM 115 O TRP A 7 -0.742 0.700 5.007 1.00 0.00 O ATOM 116 CB TRP A 7 -3.066 3.007 4.586 1.00 0.00 C ATOM 117 CG TRP A 7 -3.753 4.318 4.823 1.00 0.00 C ATOM 118 CD1 TRP A 7 -3.181 5.515 5.002 1.00 0.00 C ATOM 119 CD2 TRP A 7 -5.164 4.549 4.867 1.00 0.00 C ATOM 120 NE1 TRP A 7 -4.136 6.485 5.180 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.354 5.920 5.100 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.279 3.733 4.741 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.603 6.491 5.208 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.530 4.304 4.847 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.677 5.675 5.079 1.00 0.00 C ATOM 0 H TRP A 7 -0.211 2.833 4.347 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.186 3.051 6.528 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.679 3.001 3.567 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.810 2.213 4.649 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.116 5.693 5.006 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.952 7.474 5.346 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.170 2.673 4.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.722 7.549 5.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.408 3.683 4.749 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.670 6.093 5.157 1.00 0.00 H new ATOM 136 N THR A 8 -2.604 0.475 6.156 1.00 0.00 N ATOM 137 CA THR A 8 -2.456 -0.935 6.235 1.00 0.00 C ATOM 138 C THR A 8 -3.084 -1.601 5.026 1.00 0.00 C ATOM 139 O THR A 8 -4.033 -1.065 4.426 1.00 0.00 O ATOM 140 CB THR A 8 -3.057 -1.464 7.542 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.343 -0.865 7.752 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.154 -1.148 8.718 1.00 0.00 C ATOM 0 H THR A 8 -3.445 0.847 6.597 1.00 0.00 H new ATOM 0 HA THR A 8 -1.394 -1.179 6.235 1.00 0.00 H new ATOM 0 HB THR A 8 -3.158 -2.547 7.465 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.729 -1.204 8.587 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.602 -1.533 9.634 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.181 -1.615 8.565 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.029 -0.068 8.801 1.00 0.00 H new ATOM 150 N CYS A 9 -2.555 -2.717 4.647 1.00 0.00 N ATOM 151 CA CYS A 9 -3.077 -3.446 3.535 1.00 0.00 C ATOM 152 C CYS A 9 -3.743 -4.703 4.031 1.00 0.00 C ATOM 153 O CYS A 9 -3.651 -5.041 5.220 1.00 0.00 O ATOM 154 CB CYS A 9 -1.969 -3.774 2.525 1.00 0.00 C ATOM 155 SG CYS A 9 -0.524 -4.648 3.223 1.00 0.00 S ATOM 0 H CYS A 9 -1.749 -3.151 5.098 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.815 -2.831 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.394 -4.384 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.627 -2.845 2.068 1.00 0.00 H new ATOM 160 N ASP A 10 -4.405 -5.385 3.151 1.00 0.00 N ATOM 161 CA ASP A 10 -5.098 -6.618 3.458 1.00 0.00 C ATOM 162 C ASP A 10 -4.960 -7.494 2.264 1.00 0.00 C ATOM 163 O ASP A 10 -4.250 -7.131 1.332 1.00 0.00 O ATOM 164 CB ASP A 10 -6.598 -6.390 3.743 1.00 0.00 C ATOM 165 CG ASP A 10 -6.901 -5.684 5.043 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.890 -6.347 6.096 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.216 -4.478 5.025 1.00 0.00 O ATOM 0 H ASP A 10 -4.487 -5.103 2.174 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.666 -7.062 4.355 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.024 -5.810 2.924 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.103 -7.356 3.745 1.00 0.00 H new ATOM 172 N SER A 11 -5.620 -8.613 2.257 1.00 0.00 N ATOM 173 CA SER A 11 -5.597 -9.477 1.110 1.00 0.00 C ATOM 174 C SER A 11 -6.507 -8.897 0.030 1.00 0.00 C ATOM 175 O SER A 11 -6.221 -8.993 -1.163 1.00 0.00 O ATOM 176 CB SER A 11 -6.027 -10.874 1.520 1.00 0.00 C ATOM 177 OG SER A 11 -5.176 -11.354 2.563 1.00 0.00 O ATOM 0 H SER A 11 -6.185 -8.952 3.036 1.00 0.00 H new ATOM 0 HA SER A 11 -4.588 -9.546 0.703 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.063 -10.861 1.860 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.981 -11.545 0.662 1.00 0.00 H new ATOM 0 HG SER A 11 -5.457 -12.255 2.826 1.00 0.00 H new ATOM 183 N GLU A 12 -7.582 -8.270 0.469 1.00 0.00 N ATOM 184 CA GLU A 12 -8.500 -7.605 -0.430 1.00 0.00 C ATOM 185 C GLU A 12 -8.012 -6.202 -0.725 1.00 0.00 C ATOM 186 O GLU A 12 -8.177 -5.688 -1.823 1.00 0.00 O ATOM 187 CB GLU A 12 -9.885 -7.519 0.200 1.00 0.00 C ATOM 188 CG GLU A 12 -10.522 -8.856 0.490 1.00 0.00 C ATOM 189 CD GLU A 12 -11.839 -8.718 1.190 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.858 -8.580 2.428 1.00 0.00 O ATOM 191 OE2 GLU A 12 -12.885 -8.747 0.524 1.00 0.00 O ATOM 0 H GLU A 12 -7.841 -8.209 1.454 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.553 -8.181 -1.354 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.813 -6.955 1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.539 -6.955 -0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.665 -9.398 -0.445 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.847 -9.452 1.104 1.00 0.00 H new ATOM 198 N ARG A 13 -7.386 -5.601 0.252 1.00 0.00 N ATOM 199 CA ARG A 13 -7.000 -4.219 0.154 1.00 0.00 C ATOM 200 C ARG A 13 -5.655 -4.073 -0.539 1.00 0.00 C ATOM 201 O ARG A 13 -4.622 -4.551 -0.035 1.00 0.00 O ATOM 202 CB ARG A 13 -6.928 -3.597 1.542 1.00 0.00 C ATOM 203 CG ARG A 13 -6.896 -2.081 1.556 1.00 0.00 C ATOM 204 CD ARG A 13 -8.233 -1.502 1.103 1.00 0.00 C ATOM 205 NE ARG A 13 -9.344 -1.994 1.936 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.632 -1.674 1.788 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.994 -0.778 0.889 1.00 0.00 N ATOM 208 NH2 ARG A 13 -11.548 -2.243 2.566 1.00 0.00 N ATOM 0 H ARG A 13 -7.131 -6.051 1.131 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.753 -3.701 -0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.788 -3.934 2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.037 -3.970 2.047 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.664 -1.728 2.561 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.101 -1.724 0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.195 -0.414 1.152 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.412 -1.769 0.061 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.109 -2.636 2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.289 -0.328 0.305 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.979 -0.536 0.778 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.266 -2.922 3.273 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.533 -2.001 2.456 1.00 0.00 H new ATOM 222 N LYS A 14 -5.676 -3.448 -1.680 1.00 0.00 N ATOM 223 CA LYS A 14 -4.475 -3.140 -2.407 1.00 0.00 C ATOM 224 C LYS A 14 -4.216 -1.645 -2.313 1.00 0.00 C ATOM 225 O LYS A 14 -5.119 -0.836 -2.518 1.00 0.00 O ATOM 226 CB LYS A 14 -4.530 -3.655 -3.851 1.00 0.00 C ATOM 227 CG LYS A 14 -5.715 -3.188 -4.652 1.00 0.00 C ATOM 228 CD LYS A 14 -5.672 -3.760 -6.042 1.00 0.00 C ATOM 229 CE LYS A 14 -6.825 -3.258 -6.870 1.00 0.00 C ATOM 230 NZ LYS A 14 -8.142 -3.716 -6.357 1.00 0.00 N ATOM 0 H LYS A 14 -6.532 -3.135 -2.137 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.631 -3.662 -1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.620 -3.346 -4.365 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.531 -4.745 -3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.638 -3.490 -4.157 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.722 -2.099 -4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.731 -3.489 -6.521 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.703 -4.848 -5.992 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.806 -2.168 -6.889 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.703 -3.597 -7.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.885 -3.473 -7.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.121 -4.747 -6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.342 -3.249 -5.450 1.00 0.00 H new ATOM 244 N CYS A 15 -3.014 -1.294 -1.993 1.00 0.00 N ATOM 245 CA CYS A 15 -2.656 0.067 -1.653 1.00 0.00 C ATOM 246 C CYS A 15 -2.473 0.986 -2.873 1.00 0.00 C ATOM 247 O CYS A 15 -1.700 0.685 -3.811 1.00 0.00 O ATOM 248 CB CYS A 15 -1.439 0.036 -0.743 1.00 0.00 C ATOM 249 SG CYS A 15 -1.737 -0.942 0.777 1.00 0.00 S ATOM 0 H CYS A 15 -2.231 -1.947 -1.956 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.492 0.519 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.593 -0.386 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.166 1.055 -0.470 1.00 0.00 H new ATOM 254 N CYS A 16 -3.206 2.104 -2.828 1.00 0.00 N ATOM 255 CA CYS A 16 -3.292 3.127 -3.884 1.00 0.00 C ATOM 256 C CYS A 16 -1.925 3.682 -4.312 1.00 0.00 C ATOM 257 O CYS A 16 -0.957 3.626 -3.567 1.00 0.00 O ATOM 258 CB CYS A 16 -4.128 4.309 -3.371 1.00 0.00 C ATOM 259 SG CYS A 16 -5.772 3.890 -2.691 1.00 0.00 S ATOM 0 H CYS A 16 -3.783 2.334 -2.019 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.744 2.639 -4.748 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.557 4.824 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.264 5.015 -4.190 1.00 0.00 H new ATOM 264 N GLU A 17 -1.885 4.202 -5.540 1.00 0.00 N ATOM 265 CA GLU A 17 -0.734 4.905 -6.138 1.00 0.00 C ATOM 266 C GLU A 17 0.490 3.980 -6.333 1.00 0.00 C ATOM 267 O GLU A 17 1.612 4.440 -6.595 1.00 0.00 O ATOM 268 CB GLU A 17 -0.391 6.178 -5.325 1.00 0.00 C ATOM 269 CG GLU A 17 0.399 7.227 -6.109 1.00 0.00 C ATOM 270 CD GLU A 17 0.557 8.529 -5.366 1.00 0.00 C ATOM 271 OE1 GLU A 17 -0.445 9.252 -5.188 1.00 0.00 O ATOM 272 OE2 GLU A 17 1.687 8.889 -4.987 1.00 0.00 O ATOM 0 H GLU A 17 -2.681 4.146 -6.175 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.024 5.220 -7.140 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.317 6.628 -4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.183 5.890 -4.444 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.386 6.828 -6.344 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.103 7.416 -7.058 1.00 0.00 H new ATOM 279 N GLY A 18 0.258 2.693 -6.274 1.00 0.00 N ATOM 280 CA GLY A 18 1.314 1.741 -6.491 1.00 0.00 C ATOM 281 C GLY A 18 2.177 1.539 -5.281 1.00 0.00 C ATOM 282 O GLY A 18 3.403 1.638 -5.355 1.00 0.00 O ATOM 0 H GLY A 18 -0.654 2.281 -6.077 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.880 0.785 -6.785 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.935 2.078 -7.321 1.00 0.00 H new ATOM 286 N MET A 19 1.555 1.268 -4.161 1.00 0.00 N ATOM 287 CA MET A 19 2.297 1.004 -2.947 1.00 0.00 C ATOM 288 C MET A 19 2.462 -0.486 -2.788 1.00 0.00 C ATOM 289 O MET A 19 1.722 -1.263 -3.407 1.00 0.00 O ATOM 290 CB MET A 19 1.571 1.532 -1.730 1.00 0.00 C ATOM 291 CG MET A 19 1.351 3.012 -1.707 1.00 0.00 C ATOM 292 SD MET A 19 0.332 3.505 -0.316 1.00 0.00 S ATOM 293 CE MET A 19 0.196 5.255 -0.628 1.00 0.00 C ATOM 0 H MET A 19 0.541 1.224 -4.061 1.00 0.00 H new ATOM 0 HA MET A 19 3.263 1.503 -3.025 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.603 1.037 -1.662 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.136 1.252 -0.841 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.312 3.523 -1.654 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.875 3.324 -2.637 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.621 5.668 -0.037 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.128 5.747 -0.352 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.002 5.421 -1.687 1.00 0.00 H new ATOM 303 N VAL A 20 3.400 -0.890 -1.986 1.00 0.00 N ATOM 304 CA VAL A 20 3.631 -2.293 -1.718 1.00 0.00 C ATOM 305 C VAL A 20 3.016 -2.680 -0.360 1.00 0.00 C ATOM 306 O VAL A 20 3.157 -1.939 0.633 1.00 0.00 O ATOM 307 CB VAL A 20 5.161 -2.639 -1.769 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.959 -1.814 -0.779 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.413 -4.126 -1.551 1.00 0.00 C ATOM 0 H VAL A 20 4.033 -0.261 -1.493 1.00 0.00 H new ATOM 0 HA VAL A 20 3.143 -2.878 -2.498 1.00 0.00 H new ATOM 0 HB VAL A 20 5.503 -2.384 -2.772 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.013 -2.084 -0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.840 -0.755 -1.009 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.598 -2.009 0.231 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.484 -4.324 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.028 -4.421 -0.575 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.907 -4.699 -2.328 1.00 0.00 H new ATOM 319 N CYS A 21 2.326 -3.804 -0.333 1.00 0.00 N ATOM 320 CA CYS A 21 1.689 -4.313 0.876 1.00 0.00 C ATOM 321 C CYS A 21 2.755 -4.833 1.812 1.00 0.00 C ATOM 322 O CYS A 21 3.427 -5.821 1.527 1.00 0.00 O ATOM 323 CB CYS A 21 0.756 -5.450 0.525 1.00 0.00 C ATOM 324 SG CYS A 21 -0.194 -6.179 1.924 1.00 0.00 S ATOM 0 H CYS A 21 2.188 -4.396 -1.152 1.00 0.00 H new ATOM 0 HA CYS A 21 1.125 -3.510 1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.047 -5.094 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.341 -6.242 0.058 1.00 0.00 H new ATOM 329 N ARG A 22 2.924 -4.150 2.887 1.00 0.00 N ATOM 330 CA ARG A 22 3.907 -4.414 3.890 1.00 0.00 C ATOM 331 C ARG A 22 3.288 -4.033 5.204 1.00 0.00 C ATOM 332 O ARG A 22 2.063 -3.947 5.309 1.00 0.00 O ATOM 333 CB ARG A 22 5.051 -3.464 3.634 1.00 0.00 C ATOM 334 CG ARG A 22 5.965 -3.762 2.465 1.00 0.00 C ATOM 335 CD ARG A 22 6.743 -5.053 2.632 1.00 0.00 C ATOM 336 NE ARG A 22 5.948 -6.252 2.356 1.00 0.00 N ATOM 337 CZ ARG A 22 6.366 -7.510 2.511 1.00 0.00 C ATOM 338 NH1 ARG A 22 7.594 -7.762 2.963 1.00 0.00 N ATOM 339 NH2 ARG A 22 5.561 -8.512 2.192 1.00 0.00 N ATOM 0 H ARG A 22 2.346 -3.340 3.109 1.00 0.00 H new ATOM 0 HA ARG A 22 4.239 -5.452 3.887 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.633 -2.468 3.488 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.662 -3.424 4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.371 -3.818 1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.665 -2.936 2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.606 -5.037 1.966 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.127 -5.108 3.651 1.00 0.00 H new ATOM 0 HE ARG A 22 4.996 -6.114 2.017 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.221 -6.991 3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.907 -8.726 3.079 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.627 -8.320 1.830 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.875 -9.475 2.308 1.00 0.00 H new ATOM 353 N LEU A 23 4.108 -3.784 6.187 1.00 0.00 N ATOM 354 CA LEU A 23 3.632 -3.200 7.419 1.00 0.00 C ATOM 355 C LEU A 23 3.531 -1.712 7.165 1.00 0.00 C ATOM 356 O LEU A 23 4.515 -0.980 7.308 1.00 0.00 O ATOM 357 CB LEU A 23 4.544 -3.492 8.641 1.00 0.00 C ATOM 358 CG LEU A 23 4.545 -4.928 9.214 1.00 0.00 C ATOM 359 CD1 LEU A 23 5.136 -5.944 8.248 1.00 0.00 C ATOM 360 CD2 LEU A 23 5.277 -4.968 10.546 1.00 0.00 C ATOM 0 H LEU A 23 5.110 -3.975 6.163 1.00 0.00 H new ATOM 0 HA LEU A 23 2.671 -3.642 7.683 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.568 -3.242 8.362 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.257 -2.812 9.443 1.00 0.00 H new ATOM 0 HG LEU A 23 3.503 -5.209 9.369 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.111 -6.935 8.702 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.553 -5.952 7.327 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.168 -5.674 8.022 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.268 -5.986 10.935 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.308 -4.642 10.405 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.781 -4.304 11.254 1.00 0.00 H new ATOM 372 N TRP A 24 2.355 -1.311 6.701 1.00 0.00 N ATOM 373 CA TRP A 24 2.052 0.026 6.230 1.00 0.00 C ATOM 374 C TRP A 24 2.577 0.237 4.829 1.00 0.00 C ATOM 375 O TRP A 24 3.789 0.186 4.564 1.00 0.00 O ATOM 376 CB TRP A 24 2.476 1.174 7.164 1.00 0.00 C ATOM 377 CG TRP A 24 1.626 1.346 8.386 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.463 2.057 8.488 1.00 0.00 C ATOM 379 CD2 TRP A 24 1.886 0.822 9.677 1.00 0.00 C ATOM 380 NE1 TRP A 24 -0.015 1.995 9.776 1.00 0.00 N ATOM 381 CE2 TRP A 24 0.844 1.240 10.525 1.00 0.00 C ATOM 382 CE3 TRP A 24 2.898 0.035 10.191 1.00 0.00 C ATOM 383 CZ2 TRP A 24 0.800 0.890 11.867 1.00 0.00 C ATOM 384 CZ3 TRP A 24 2.859 -0.317 11.523 1.00 0.00 C ATOM 385 CH2 TRP A 24 1.813 0.111 12.348 1.00 0.00 C ATOM 0 H TRP A 24 1.554 -1.939 6.642 1.00 0.00 H new ATOM 0 HA TRP A 24 0.963 0.074 6.224 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.506 1.005 7.478 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.464 2.105 6.598 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -0.011 2.589 7.676 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.868 2.438 10.116 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.707 -0.299 9.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -0.005 1.221 12.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.646 -0.931 11.935 1.00 0.00 H new ATOM 0 HH2 TRP A 24 1.807 -0.181 13.388 1.00 0.00 H new ATOM 396 N CYS A 25 1.665 0.418 3.934 1.00 0.00 N ATOM 397 CA CYS A 25 1.964 0.698 2.576 1.00 0.00 C ATOM 398 C CYS A 25 2.464 2.103 2.470 1.00 0.00 C ATOM 399 O CYS A 25 1.781 3.030 2.856 1.00 0.00 O ATOM 400 CB CYS A 25 0.721 0.535 1.717 1.00 0.00 C ATOM 401 SG CYS A 25 0.082 -1.159 1.642 1.00 0.00 S ATOM 0 H CYS A 25 0.666 0.373 4.135 1.00 0.00 H new ATOM 0 HA CYS A 25 2.725 0.002 2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.061 1.189 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.947 0.871 0.705 1.00 0.00 H new ATOM 406 N LYS A 26 3.673 2.243 2.042 1.00 0.00 N ATOM 407 CA LYS A 26 4.252 3.517 1.794 1.00 0.00 C ATOM 408 C LYS A 26 4.488 3.575 0.322 1.00 0.00 C ATOM 409 O LYS A 26 4.673 2.523 -0.315 1.00 0.00 O ATOM 410 CB LYS A 26 5.572 3.672 2.552 1.00 0.00 C ATOM 411 CG LYS A 26 5.443 3.572 4.062 1.00 0.00 C ATOM 412 CD LYS A 26 6.798 3.537 4.797 1.00 0.00 C ATOM 413 CE LYS A 26 7.626 4.836 4.692 1.00 0.00 C ATOM 414 NZ LYS A 26 8.293 5.033 3.376 1.00 0.00 N ATOM 0 H LYS A 26 4.297 1.459 1.852 1.00 0.00 H new ATOM 0 HA LYS A 26 3.599 4.322 2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.267 2.906 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.011 4.638 2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.864 4.421 4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.881 2.672 4.311 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.618 3.322 5.850 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.390 2.713 4.399 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.972 5.686 4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.385 4.833 5.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.280 5.324 3.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.273 4.142 2.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.793 5.771 2.840 1.00 0.00 H new