USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.782 K(o=0.78,f=-0.18) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 1.52 K(o=1.5,f=-5.2!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -127:sc= 0.943 (180deg=-0.0536) USER MOD Single : A 21 MET CE :methyl 174:sc= -0.732 (180deg=-0.783) USER MOD Single : A 28 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00115) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= -0.0276 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.063 -4.344 -1.352 1.00 0.00 N ATOM 25 CA TYR A 3 -1.506 -4.480 -1.139 1.00 0.00 C ATOM 26 C TYR A 3 -2.206 -3.370 -0.350 1.00 0.00 C ATOM 27 O TYR A 3 -1.754 -2.989 0.728 1.00 0.00 O ATOM 28 CB TYR A 3 -1.918 -5.909 -0.746 1.00 0.00 C ATOM 29 CG TYR A 3 -0.996 -6.620 0.234 1.00 0.00 C ATOM 30 CD1 TYR A 3 -0.822 -6.120 1.541 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.322 -7.795 -0.158 1.00 0.00 C ATOM 32 CE1 TYR A 3 0.024 -6.787 2.449 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.513 -8.471 0.753 1.00 0.00 C ATOM 34 CZ TYR A 3 0.692 -7.968 2.057 1.00 0.00 C ATOM 35 OH TYR A 3 1.450 -8.654 2.950 1.00 0.00 O ATOM 0 HA TYR A 3 -1.919 -4.303 -2.132 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.918 -5.872 -0.313 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.985 -6.510 -1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.339 -5.223 1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.446 -8.178 -1.160 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.162 -6.395 3.446 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.017 -9.377 0.451 1.00 0.00 H new ATOM 0 HH TYR A 3 1.837 -9.442 2.514 1.00 0.00 H new ATOM 45 N CYS A 4 -3.327 -2.866 -0.872 1.00 0.00 N ATOM 46 CA CYS A 4 -4.223 -1.981 -0.128 1.00 0.00 C ATOM 47 C CYS A 4 -5.669 -2.009 -0.658 1.00 0.00 C ATOM 48 O CYS A 4 -6.586 -2.371 0.076 1.00 0.00 O ATOM 49 CB CYS A 4 -3.648 -0.549 -0.046 1.00 0.00 C ATOM 50 SG CYS A 4 -2.477 0.062 -1.302 1.00 0.00 S ATOM 0 H CYS A 4 -3.638 -3.061 -1.824 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.281 -2.367 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.496 0.136 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.156 -0.457 0.922 1.00 0.00 H new ATOM 55 N GLN A 5 -5.889 -1.743 -1.947 1.00 0.00 N ATOM 56 CA GLN A 5 -7.241 -1.655 -2.524 1.00 0.00 C ATOM 57 C GLN A 5 -8.029 -2.974 -2.406 1.00 0.00 C ATOM 58 O GLN A 5 -9.186 -2.964 -1.991 1.00 0.00 O ATOM 59 CB GLN A 5 -7.142 -1.058 -3.946 1.00 0.00 C ATOM 60 CG GLN A 5 -7.939 -1.721 -5.079 1.00 0.00 C ATOM 61 CD GLN A 5 -7.303 -3.008 -5.596 1.00 0.00 C ATOM 62 OE1 GLN A 5 -7.966 -4.021 -5.765 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.019 -3.053 -5.868 1.00 0.00 N ATOM 0 H GLN A 5 -5.141 -1.582 -2.622 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.852 -0.968 -1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.453 -0.015 -3.889 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.091 -1.062 -4.234 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.946 -1.939 -4.725 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.037 -1.016 -5.905 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.440 -2.223 -5.737 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.600 -3.918 -6.211 1.00 0.00 H new ATOM 72 N LYS A 6 -7.352 -4.114 -2.599 1.00 0.00 N ATOM 73 CA LYS A 6 -7.898 -5.464 -2.375 1.00 0.00 C ATOM 74 C LYS A 6 -7.993 -5.854 -0.890 1.00 0.00 C ATOM 75 O LYS A 6 -8.795 -6.704 -0.508 1.00 0.00 O ATOM 76 CB LYS A 6 -7.020 -6.456 -3.160 1.00 0.00 C ATOM 77 CG LYS A 6 -7.730 -7.791 -3.414 1.00 0.00 C ATOM 78 CD LYS A 6 -6.776 -8.824 -4.022 1.00 0.00 C ATOM 79 CE LYS A 6 -7.591 -10.051 -4.429 1.00 0.00 C ATOM 80 NZ LYS A 6 -6.753 -11.263 -4.537 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.385 -4.126 -2.923 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.928 -5.486 -2.731 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.737 -6.011 -4.114 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.098 -6.637 -2.607 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.134 -8.174 -2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.574 -7.634 -4.085 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.264 -8.404 -4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.007 -9.101 -3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.381 -10.221 -3.697 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.078 -9.861 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.346 -12.071 -4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.015 -11.112 -5.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.308 -11.460 -3.618 1.00 0.00 H new ATOM 94 N TRP A 7 -7.220 -5.191 -0.031 1.00 0.00 N ATOM 95 CA TRP A 7 -6.873 -5.609 1.329 1.00 0.00 C ATOM 96 C TRP A 7 -7.147 -4.489 2.341 1.00 0.00 C ATOM 97 O TRP A 7 -6.232 -3.880 2.883 1.00 0.00 O ATOM 98 CB TRP A 7 -5.437 -6.179 1.336 1.00 0.00 C ATOM 99 CG TRP A 7 -4.843 -6.585 2.662 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.086 -5.797 3.463 1.00 0.00 C ATOM 101 CD2 TRP A 7 -5.165 -7.754 3.481 1.00 0.00 C ATOM 102 NE1 TRP A 7 -3.880 -6.403 4.684 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.523 -7.618 4.751 1.00 0.00 C ATOM 104 CE3 TRP A 7 -5.922 -8.926 3.271 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.630 -8.587 5.758 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -6.040 -9.901 4.279 1.00 0.00 C ATOM 107 CH2 TRP A 7 -5.400 -9.736 5.516 1.00 0.00 C ATOM 0 H TRP A 7 -6.795 -4.297 -0.278 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.519 -6.422 1.661 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.420 -7.051 0.682 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.779 -5.433 0.890 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.698 -4.829 3.184 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.323 -6.003 5.439 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.418 -9.077 2.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.128 -8.452 6.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.630 -10.787 4.098 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.499 -10.492 6.281 1.00 0.00 H new ATOM 118 N MET A 8 -8.431 -4.170 2.544 1.00 0.00 N ATOM 119 CA MET A 8 -8.969 -3.644 3.815 1.00 0.00 C ATOM 120 C MET A 8 -8.162 -2.499 4.477 1.00 0.00 C ATOM 121 O MET A 8 -7.916 -2.508 5.682 1.00 0.00 O ATOM 122 CB MET A 8 -9.230 -4.827 4.762 1.00 0.00 C ATOM 123 CG MET A 8 -10.264 -5.801 4.186 1.00 0.00 C ATOM 124 SD MET A 8 -10.487 -7.289 5.183 1.00 0.00 S ATOM 125 CE MET A 8 -11.958 -7.959 4.370 1.00 0.00 C ATOM 0 H MET A 8 -9.142 -4.270 1.820 1.00 0.00 H new ATOM 0 HA MET A 8 -9.905 -3.139 3.576 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.296 -5.357 4.948 1.00 0.00 H new ATOM 0 HB3 MET A 8 -9.580 -4.452 5.724 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.222 -5.289 4.093 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.958 -6.090 3.180 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.249 -8.891 4.855 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.774 -7.240 4.445 1.00 0.00 H new ATOM 0 HE3 MET A 8 -11.738 -8.150 3.320 1.00 0.00 H new ATOM 135 N GLN A 9 -7.668 -1.564 3.660 1.00 0.00 N ATOM 136 CA GLN A 9 -6.466 -0.759 3.931 1.00 0.00 C ATOM 137 C GLN A 9 -6.585 0.428 4.904 1.00 0.00 C ATOM 138 O GLN A 9 -5.812 1.377 4.767 1.00 0.00 O ATOM 139 CB GLN A 9 -5.911 -0.276 2.585 1.00 0.00 C ATOM 140 CG GLN A 9 -6.875 0.681 1.846 1.00 0.00 C ATOM 141 CD GLN A 9 -6.188 1.912 1.266 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.149 2.094 0.057 1.00 0.00 O ATOM 143 NE2 GLN A 9 -5.495 2.683 2.072 1.00 0.00 N ATOM 0 H GLN A 9 -8.103 -1.337 2.766 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.800 -1.434 4.469 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.960 0.230 2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.707 -1.139 1.951 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.367 0.136 1.040 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.655 1.002 2.536 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.529 2.529 3.080 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.922 3.436 1.690 1.00 0.00 H new ATOM 152 N THR A 10 -7.571 0.462 5.803 1.00 0.00 N ATOM 153 CA THR A 10 -7.739 1.578 6.756 1.00 0.00 C ATOM 154 C THR A 10 -7.786 2.951 6.067 1.00 0.00 C ATOM 155 O THR A 10 -7.073 3.879 6.440 1.00 0.00 O ATOM 156 CB THR A 10 -6.664 1.535 7.861 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.418 0.205 8.287 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.080 2.318 9.105 1.00 0.00 C ATOM 0 H THR A 10 -8.273 -0.272 5.897 1.00 0.00 H new ATOM 0 HA THR A 10 -8.713 1.441 7.226 1.00 0.00 H new ATOM 0 HB THR A 10 -5.774 1.979 7.416 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.731 0.207 8.986 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.290 2.258 9.854 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.248 3.361 8.839 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.998 1.894 9.511 1.00 0.00 H new ATOM 166 N CYS A 11 -8.544 3.059 4.972 1.00 0.00 N ATOM 167 CA CYS A 11 -8.646 4.319 4.235 1.00 0.00 C ATOM 168 C CYS A 11 -9.455 5.330 5.065 1.00 0.00 C ATOM 169 O CYS A 11 -10.562 5.027 5.504 1.00 0.00 O ATOM 170 CB CYS A 11 -9.216 4.065 2.840 1.00 0.00 C ATOM 171 SG CYS A 11 -8.639 5.249 1.606 1.00 0.00 S ATOM 0 H CYS A 11 -9.092 2.294 4.579 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.661 4.759 4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.945 3.058 2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.304 4.102 2.888 1.00 0.00 H new ATOM 176 N ASP A 12 -8.848 6.464 5.394 1.00 0.00 N ATOM 177 CA ASP A 12 -9.152 7.260 6.592 1.00 0.00 C ATOM 178 C ASP A 12 -8.619 8.684 6.328 1.00 0.00 C ATOM 179 O ASP A 12 -7.835 8.879 5.403 1.00 0.00 O ATOM 180 CB ASP A 12 -8.412 6.582 7.766 1.00 0.00 C ATOM 181 CG ASP A 12 -8.808 7.041 9.169 1.00 0.00 C ATOM 182 OD1 ASP A 12 -9.623 7.979 9.326 1.00 0.00 O ATOM 183 OD2 ASP A 12 -8.291 6.450 10.146 1.00 0.00 O1- ATOM 0 H ASP A 12 -8.108 6.873 4.823 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.215 7.319 6.825 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.576 5.506 7.699 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.343 6.750 7.640 1.00 0.00 H new ATOM 188 N SER A 13 -9.004 9.671 7.144 1.00 0.00 N ATOM 189 CA SER A 13 -8.871 11.123 6.888 1.00 0.00 C ATOM 190 C SER A 13 -7.632 11.583 6.098 1.00 0.00 C ATOM 191 O SER A 13 -7.763 12.248 5.071 1.00 0.00 O ATOM 192 CB SER A 13 -8.942 11.851 8.234 1.00 0.00 C ATOM 193 OG SER A 13 -8.701 13.237 8.112 1.00 0.00 O ATOM 0 H SER A 13 -9.439 9.478 8.046 1.00 0.00 H new ATOM 0 HA SER A 13 -9.696 11.378 6.223 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.925 11.694 8.677 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.212 11.417 8.917 1.00 0.00 H new ATOM 0 HG SER A 13 -8.758 13.658 8.995 1.00 0.00 H new ATOM 199 N GLU A 14 -6.435 11.203 6.546 1.00 0.00 N ATOM 200 CA GLU A 14 -5.160 11.541 5.900 1.00 0.00 C ATOM 201 C GLU A 14 -4.609 10.453 4.957 1.00 0.00 C ATOM 202 O GLU A 14 -3.732 10.724 4.132 1.00 0.00 O ATOM 203 CB GLU A 14 -4.182 11.812 7.049 1.00 0.00 C ATOM 204 CG GLU A 14 -2.728 12.020 6.630 1.00 0.00 C ATOM 205 CD GLU A 14 -1.954 12.631 7.787 1.00 0.00 C ATOM 206 OE1 GLU A 14 -1.642 13.843 7.718 1.00 0.00 O ATOM 207 OE2 GLU A 14 -1.655 11.904 8.766 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.319 10.638 7.388 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.304 12.401 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.518 12.697 7.590 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.226 10.976 7.747 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.281 11.069 6.341 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.678 12.673 5.759 1.00 0.00 H new ATOM 214 N ARG A 15 -5.012 9.195 5.158 1.00 0.00 N ATOM 215 CA ARG A 15 -4.266 8.023 4.692 1.00 0.00 C ATOM 216 C ARG A 15 -4.638 7.644 3.260 1.00 0.00 C ATOM 217 O ARG A 15 -5.794 7.355 2.955 1.00 0.00 O ATOM 218 CB ARG A 15 -4.430 6.871 5.695 1.00 0.00 C ATOM 219 CG ARG A 15 -3.452 5.719 5.406 1.00 0.00 C ATOM 220 CD ARG A 15 -4.185 4.642 4.580 1.00 0.00 C ATOM 221 NE ARG A 15 -3.183 3.615 4.290 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.774 2.704 5.155 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.237 2.586 6.364 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.831 1.870 4.839 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.872 8.960 5.653 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.205 8.268 4.651 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.265 7.243 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.453 6.498 5.656 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.584 6.088 4.860 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.083 5.293 6.339 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.024 4.225 5.137 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.591 5.063 3.660 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.773 3.602 3.356 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.962 3.221 6.697 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.875 1.858 6.980 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.399 1.914 3.916 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.522 1.170 5.514 1.00 0.00 H new ATOM 238 N LYS A 16 -3.618 7.573 2.400 1.00 0.00 N ATOM 239 CA LYS A 16 -3.713 7.393 0.946 1.00 0.00 C ATOM 240 C LYS A 16 -4.598 6.209 0.534 1.00 0.00 C ATOM 241 O LYS A 16 -4.346 5.071 0.934 1.00 0.00 O ATOM 242 CB LYS A 16 -2.274 7.248 0.404 1.00 0.00 C ATOM 243 CG LYS A 16 -2.120 7.176 -1.120 1.00 0.00 C ATOM 244 CD LYS A 16 -2.594 8.473 -1.790 1.00 0.00 C ATOM 245 CE LYS A 16 -2.206 8.540 -3.267 1.00 0.00 C ATOM 246 NZ LYS A 16 -2.937 7.542 -4.072 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.651 7.643 2.715 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.205 8.263 0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.686 8.091 0.767 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.837 6.347 0.834 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.076 6.993 -1.374 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.694 6.334 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.677 8.552 -1.698 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.166 9.327 -1.265 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.412 9.539 -3.652 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.134 8.374 -3.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.259 6.974 -4.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.481 6.919 -3.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.587 8.029 -4.722 1.00 0.00 H new ATOM 260 N CYS A 17 -5.527 6.450 -0.392 1.00 0.00 N ATOM 261 CA CYS A 17 -6.186 5.377 -1.133 1.00 0.00 C ATOM 262 C CYS A 17 -5.225 4.778 -2.169 1.00 0.00 C ATOM 263 O CYS A 17 -4.586 5.508 -2.928 1.00 0.00 O ATOM 264 CB CYS A 17 -7.451 5.886 -1.826 1.00 0.00 C ATOM 265 SG CYS A 17 -8.277 4.619 -2.828 1.00 0.00 S ATOM 0 H CYS A 17 -5.841 7.386 -0.647 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.472 4.602 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.147 6.255 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.193 6.732 -2.463 1.00 0.00 H new ATOM 270 N CYS A 18 -5.214 3.450 -2.263 1.00 0.00 N ATOM 271 CA CYS A 18 -4.285 2.664 -3.073 1.00 0.00 C ATOM 272 C CYS A 18 -4.213 3.097 -4.551 1.00 0.00 C ATOM 273 O CYS A 18 -3.110 3.306 -5.054 1.00 0.00 O ATOM 274 CB CYS A 18 -4.725 1.202 -2.970 1.00 0.00 C ATOM 275 SG CYS A 18 -3.431 -0.055 -3.093 1.00 0.00 S ATOM 0 H CYS A 18 -5.880 2.868 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.278 2.821 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.237 1.069 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.457 1.012 -3.755 1.00 0.00 H new ATOM 280 N GLU A 19 -5.361 3.274 -5.225 1.00 0.00 N ATOM 281 CA GLU A 19 -5.436 3.625 -6.659 1.00 0.00 C ATOM 282 C GLU A 19 -6.417 4.784 -6.982 1.00 0.00 C ATOM 283 O GLU A 19 -6.502 5.182 -8.148 1.00 0.00 O ATOM 284 CB GLU A 19 -5.745 2.398 -7.563 1.00 0.00 C ATOM 285 CG GLU A 19 -5.764 0.975 -6.963 1.00 0.00 C ATOM 286 CD GLU A 19 -4.421 0.253 -6.841 1.00 0.00 C ATOM 287 OE1 GLU A 19 -3.388 0.703 -7.395 1.00 0.00 O ATOM 288 OE2 GLU A 19 -4.408 -0.824 -6.208 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.277 3.177 -4.787 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.434 3.985 -6.891 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.720 2.570 -8.018 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.012 2.399 -8.370 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.209 1.033 -5.970 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.425 0.359 -7.573 1.00 0.00 H new ATOM 295 N GLY A 20 -7.130 5.354 -5.995 1.00 0.00 N ATOM 296 CA GLY A 20 -8.014 6.537 -6.134 1.00 0.00 C ATOM 297 C GLY A 20 -9.517 6.333 -5.838 1.00 0.00 C ATOM 298 O GLY A 20 -10.271 7.306 -5.766 1.00 0.00 O ATOM 0 H GLY A 20 -7.109 4.994 -5.041 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.642 7.317 -5.470 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.918 6.913 -7.153 1.00 0.00 H new ATOM 302 N MET A 21 -9.952 5.082 -5.661 1.00 0.00 N ATOM 303 CA MET A 21 -11.347 4.662 -5.447 1.00 0.00 C ATOM 304 C MET A 21 -11.923 4.971 -4.041 1.00 0.00 C ATOM 305 O MET A 21 -11.452 5.875 -3.351 1.00 0.00 O ATOM 306 CB MET A 21 -11.469 3.184 -5.856 1.00 0.00 C ATOM 307 CG MET A 21 -10.498 2.244 -5.127 1.00 0.00 C ATOM 308 SD MET A 21 -8.857 2.100 -5.873 1.00 0.00 S ATOM 309 CE MET A 21 -9.308 1.148 -7.354 1.00 0.00 C ATOM 0 H MET A 21 -9.309 4.290 -5.663 1.00 0.00 H new ATOM 0 HA MET A 21 -11.985 5.274 -6.084 1.00 0.00 H new ATOM 0 HB2 MET A 21 -12.489 2.850 -5.668 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.299 3.101 -6.930 1.00 0.00 H new ATOM 0 HG2 MET A 21 -10.383 2.592 -4.100 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.946 1.251 -5.079 1.00 0.00 H new ATOM 0 HE1 MET A 21 -8.437 1.049 -8.002 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.655 0.158 -7.058 1.00 0.00 H new ATOM 0 HE3 MET A 21 -10.103 1.665 -7.891 1.00 0.00 H new ATOM 319 N VAL A 22 -13.038 4.331 -3.665 1.00 0.00 N ATOM 320 CA VAL A 22 -13.927 4.737 -2.559 1.00 0.00 C ATOM 321 C VAL A 22 -13.323 4.478 -1.172 1.00 0.00 C ATOM 322 O VAL A 22 -13.281 3.342 -0.704 1.00 0.00 O ATOM 323 CB VAL A 22 -15.309 4.070 -2.717 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.298 4.563 -1.655 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.904 4.367 -4.101 1.00 0.00 C ATOM 0 H VAL A 22 -13.361 3.486 -4.137 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.050 5.818 -2.623 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.154 2.998 -2.597 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.260 4.071 -1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.914 4.327 -0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.424 5.642 -1.748 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.878 3.886 -4.189 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.018 5.444 -4.224 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.238 3.982 -4.873 1.00 0.00 H new ATOM 335 N CYS A 23 -12.909 5.555 -0.499 1.00 0.00 N ATOM 336 CA CYS A 23 -12.078 5.543 0.706 1.00 0.00 C ATOM 337 C CYS A 23 -12.928 5.639 1.985 1.00 0.00 C ATOM 338 O CYS A 23 -13.299 6.741 2.399 1.00 0.00 O ATOM 339 CB CYS A 23 -11.081 6.704 0.571 1.00 0.00 C ATOM 340 SG CYS A 23 -9.830 6.872 1.871 1.00 0.00 S ATOM 0 H CYS A 23 -13.155 6.500 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.540 4.599 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.565 6.598 -0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.648 7.634 0.525 1.00 0.00 H new ATOM 345 N ARG A 24 -13.331 4.493 2.554 1.00 0.00 N ATOM 346 CA ARG A 24 -14.176 4.403 3.769 1.00 0.00 C ATOM 347 C ARG A 24 -13.813 3.205 4.657 1.00 0.00 C ATOM 348 O ARG A 24 -14.461 2.168 4.584 1.00 0.00 O ATOM 349 CB ARG A 24 -15.684 4.387 3.416 1.00 0.00 C ATOM 350 CG ARG A 24 -16.320 5.755 3.111 1.00 0.00 C ATOM 351 CD ARG A 24 -16.323 5.991 1.588 1.00 0.00 C ATOM 352 NE ARG A 24 -17.016 7.265 1.354 1.00 0.00 N ATOM 353 CZ ARG A 24 -16.518 8.475 1.564 1.00 0.00 C ATOM 354 NH1 ARG A 24 -15.315 8.697 2.012 1.00 0.00 N ATOM 355 NH2 ARG A 24 -17.263 9.514 1.329 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.076 3.579 2.179 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.970 5.304 4.347 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.827 3.741 2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.226 3.933 4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.339 5.789 3.497 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.763 6.547 3.612 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.305 6.029 1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.830 5.175 1.072 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.970 7.213 0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.697 7.914 2.223 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.992 9.654 2.152 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.216 9.391 0.988 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.894 10.452 1.486 1.00 0.00 H new ATOM 369 N LEU A 25 -12.739 3.306 5.445 1.00 0.00 N ATOM 370 CA LEU A 25 -12.089 2.207 6.197 1.00 0.00 C ATOM 371 C LEU A 25 -11.373 1.155 5.314 1.00 0.00 C ATOM 372 O LEU A 25 -10.567 0.359 5.791 1.00 0.00 O ATOM 373 CB LEU A 25 -13.064 1.590 7.231 1.00 0.00 C ATOM 374 CG LEU A 25 -13.861 2.602 8.086 1.00 0.00 C ATOM 375 CD1 LEU A 25 -14.718 1.858 9.110 1.00 0.00 C ATOM 376 CD2 LEU A 25 -12.972 3.582 8.853 1.00 0.00 C ATOM 0 H LEU A 25 -12.268 4.199 5.589 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.269 2.662 6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.772 0.953 6.701 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -12.495 0.945 7.901 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.470 3.171 7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.276 2.578 9.709 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.415 1.199 8.591 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.075 1.266 9.761 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.596 4.263 9.432 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.317 3.029 9.527 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.368 4.154 8.148 1.00 0.00 H new ATOM 388 N TRP A 26 -11.547 1.251 3.998 1.00 0.00 N ATOM 389 CA TRP A 26 -10.957 0.448 2.924 1.00 0.00 C ATOM 390 C TRP A 26 -10.955 1.232 1.600 1.00 0.00 C ATOM 391 O TRP A 26 -11.478 2.343 1.581 1.00 0.00 O ATOM 392 CB TRP A 26 -11.717 -0.881 2.797 1.00 0.00 C ATOM 393 CG TRP A 26 -13.190 -0.865 3.111 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.739 -1.366 4.242 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.280 -0.143 2.443 1.00 0.00 C ATOM 396 NE1 TRP A 26 -15.096 -1.131 4.251 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.485 -0.356 3.182 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.379 0.694 1.308 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.716 0.201 2.803 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.602 1.280 0.932 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.772 1.032 1.671 1.00 0.00 C ATOM 0 H TRP A 26 -12.167 1.965 3.616 1.00 0.00 H new ATOM 0 HA TRP A 26 -9.918 0.225 3.167 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.593 -1.245 1.777 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -11.239 -1.607 3.455 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -13.193 -1.875 5.023 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.734 -1.487 4.962 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.497 0.888 0.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.609 -0.006 3.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.642 1.926 0.068 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.709 1.478 1.370 1.00 0.00 H new ATOM 412 N CYS A 27 -10.424 0.684 0.495 1.00 0.00 N ATOM 413 CA CYS A 27 -10.477 1.345 -0.821 1.00 0.00 C ATOM 414 C CYS A 27 -10.777 0.378 -1.989 1.00 0.00 C ATOM 415 O CYS A 27 -9.913 0.064 -2.804 1.00 0.00 O ATOM 416 CB CYS A 27 -9.253 2.261 -1.027 1.00 0.00 C ATOM 417 SG CYS A 27 -9.768 3.876 -1.660 1.00 0.00 S ATOM 0 H CYS A 27 -9.951 -0.220 0.486 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.346 2.002 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.722 2.386 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.557 1.796 -1.725 1.00 0.00 H new ATOM 422 N LYS A 28 -12.014 -0.137 -2.027 1.00 0.00 N ATOM 423 CA LYS A 28 -12.520 -1.103 -3.024 1.00 0.00 C ATOM 424 C LYS A 28 -12.737 -0.484 -4.411 1.00 0.00 C ATOM 425 O LYS A 28 -13.210 0.649 -4.512 1.00 0.00 O ATOM 426 CB LYS A 28 -13.858 -1.695 -2.557 1.00 0.00 C ATOM 427 CG LYS A 28 -13.786 -2.852 -1.552 1.00 0.00 C ATOM 428 CD LYS A 28 -13.197 -2.487 -0.184 1.00 0.00 C ATOM 429 CE LYS A 28 -13.902 -3.210 0.972 1.00 0.00 C ATOM 430 NZ LYS A 28 -13.833 -4.679 0.865 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.722 0.116 -1.337 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.753 -1.872 -3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.448 -0.894 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.402 -2.041 -3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.791 -3.248 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.188 -3.654 -1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.136 -2.736 -0.171 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.273 -1.410 -0.035 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.452 -2.899 1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.947 -2.903 1.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.311 -5.109 1.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.301 -4.986 -0.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.837 -4.980 0.849 1.00 0.00 H new ATOM 444 N LYS A 29 -12.491 -1.248 -5.487 1.00 0.00 N ATOM 445 CA LYS A 29 -12.705 -0.798 -6.878 1.00 0.00 C ATOM 446 C LYS A 29 -14.203 -0.638 -7.177 1.00 0.00 C ATOM 447 O LYS A 29 -14.980 -1.597 -7.084 1.00 0.00 O ATOM 448 CB LYS A 29 -12.033 -1.766 -7.865 1.00 0.00 C ATOM 449 CG LYS A 29 -11.844 -1.156 -9.264 1.00 0.00 C ATOM 450 CD LYS A 29 -11.533 -2.241 -10.307 1.00 0.00 C ATOM 451 CE LYS A 29 -10.931 -1.694 -11.609 1.00 0.00 C ATOM 452 NZ LYS A 29 -11.790 -0.666 -12.237 1.00 0.00 N1+ ATOM 0 H LYS A 29 -12.136 -2.202 -5.419 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.241 0.181 -7.001 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.062 -2.064 -7.470 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.636 -2.671 -7.947 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.746 -0.618 -9.554 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.033 -0.428 -9.240 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.841 -2.962 -9.872 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.451 -2.781 -10.541 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.950 -1.267 -11.402 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.780 -2.515 -12.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.342 -0.327 -13.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.718 -1.078 -12.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.914 0.131 -11.580 1.00 0.00 H new ATOM 466 N LYS A 30 -14.611 0.581 -7.533 1.00 0.00 N ATOM 467 CA LYS A 30 -16.013 0.977 -7.736 1.00 0.00 C ATOM 468 C LYS A 30 -16.093 2.251 -8.592 1.00 0.00 C ATOM 469 O LYS A 30 -16.168 3.366 -8.076 1.00 0.00 O ATOM 470 CB LYS A 30 -16.677 1.114 -6.351 1.00 0.00 C ATOM 471 CG LYS A 30 -18.193 1.302 -6.457 1.00 0.00 C ATOM 472 CD LYS A 30 -18.842 1.272 -5.066 1.00 0.00 C ATOM 473 CE LYS A 30 -20.349 1.547 -5.098 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.641 2.882 -5.665 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.957 1.347 -7.694 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.562 0.220 -8.295 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.463 0.226 -5.757 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.243 1.963 -5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.413 2.251 -6.946 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.619 0.516 -7.080 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.667 0.297 -4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.357 2.013 -4.430 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.848 0.781 -5.691 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.754 1.482 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -21.633 3.131 -5.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.016 3.589 -5.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.479 2.866 -6.692 1.00 0.00 H new ATOM 488 N LEU A 31 -15.979 2.065 -9.906 1.00 0.00 N ATOM 489 CA LEU A 31 -16.000 3.095 -10.954 1.00 0.00 C ATOM 490 C LEU A 31 -16.486 2.440 -12.254 1.00 0.00 C ATOM 491 O LEU A 31 -16.189 1.269 -12.493 1.00 0.00 O ATOM 492 CB LEU A 31 -14.586 3.707 -11.065 1.00 0.00 C ATOM 493 CG LEU A 31 -14.338 4.757 -12.169 1.00 0.00 C ATOM 494 CD1 LEU A 31 -13.164 5.646 -11.752 1.00 0.00 C ATOM 495 CD2 LEU A 31 -13.949 4.136 -13.515 1.00 0.00 C ATOM 0 H LEU A 31 -15.862 1.130 -10.297 1.00 0.00 H new ATOM 0 HA LEU A 31 -16.684 3.912 -10.724 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -14.344 4.166 -10.106 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -13.879 2.891 -11.215 1.00 0.00 H new ATOM 0 HG LEU A 31 -15.273 5.305 -12.288 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.980 6.392 -12.525 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -13.402 6.147 -10.814 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.272 5.033 -11.620 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.789 4.927 -14.248 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.032 3.559 -13.398 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -14.749 3.480 -13.858 1.00 0.00 H new