USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 9 ASN : amide:sc= 0 X(o=-0.0029,f=-0.09) USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc=-0.00295 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= 0.824 K(o=2.3,f=-9.2!) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.45 K(o=2.3,f=-4.8) USER MOD Set 2.3: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 13 LYS NZ :NH3+ -171:sc= 0.371 (180deg=0.17) USER MOD Set 3.2: A 29 ASN : amide:sc= -0.0964 K(o=0.27,f=-3!) USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= 1.01 (180deg=0.86) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0286 USER MOD Single : A 19 SER OG : rot 180:sc=-0.00382 USER MOD Single : A 30 SER OG : rot 180:sc= 0.00993 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.244 4.649 -4.107 1.00 0.00 N ATOM 76 CA PRO A 6 4.184 5.118 -5.011 1.00 0.00 C ATOM 77 C PRO A 6 2.990 4.187 -5.232 1.00 0.00 C ATOM 78 O PRO A 6 1.992 4.586 -5.828 1.00 0.00 O ATOM 79 CB PRO A 6 4.924 5.340 -6.332 1.00 0.00 C ATOM 80 CG PRO A 6 5.942 4.197 -6.347 1.00 0.00 C ATOM 81 CD PRO A 6 6.366 4.098 -4.880 1.00 0.00 C ATOM 0 HA PRO A 6 3.709 5.995 -4.571 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.249 5.292 -7.187 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.410 6.315 -6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.500 3.267 -6.703 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.788 4.418 -6.998 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.566 3.064 -4.599 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.282 4.661 -4.698 1.00 0.00 H new ATOM 89 N ILE A 7 3.108 2.946 -4.768 1.00 0.00 N ATOM 90 CA ILE A 7 2.085 1.897 -4.885 1.00 0.00 C ATOM 91 C ILE A 7 1.123 1.852 -3.697 1.00 0.00 C ATOM 92 O ILE A 7 0.023 1.322 -3.843 1.00 0.00 O ATOM 93 CB ILE A 7 2.890 0.637 -5.209 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.350 -0.176 -6.387 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.045 -0.309 -4.017 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.115 0.624 -7.671 1.00 0.00 C ATOM 0 H ILE A 7 3.946 2.626 -4.282 1.00 0.00 H new ATOM 0 HA ILE A 7 1.356 2.068 -5.677 1.00 0.00 H new ATOM 0 HB ILE A 7 3.862 1.045 -5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.050 -0.984 -6.603 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.410 -0.640 -6.088 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.626 -1.181 -4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.559 0.208 -3.207 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.060 -0.629 -3.676 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.733 -0.038 -8.448 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.390 1.415 -7.479 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.055 1.066 -8.002 1.00 0.00 H new ATOM 108 N CYS A 8 1.517 2.400 -2.551 1.00 0.00 N ATOM 109 CA CYS A 8 0.652 2.400 -1.362 1.00 0.00 C ATOM 110 C CYS A 8 -0.726 3.002 -1.647 1.00 0.00 C ATOM 111 O CYS A 8 -0.954 4.209 -1.580 1.00 0.00 O ATOM 112 CB CYS A 8 1.306 3.037 -0.134 1.00 0.00 C ATOM 113 SG CYS A 8 1.388 1.753 1.166 1.00 0.00 S ATOM 0 H CYS A 8 2.423 2.849 -2.415 1.00 0.00 H new ATOM 0 HA CYS A 8 0.502 1.350 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.304 3.403 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.727 3.894 0.209 1.00 0.00 H new ATOM 119 N ASN A 9 -1.608 2.025 -1.454 1.00 0.00 N ATOM 120 CA ASN A 9 -3.071 2.009 -1.599 1.00 0.00 C ATOM 121 C ASN A 9 -3.617 1.670 -2.986 1.00 0.00 C ATOM 122 O ASN A 9 -4.791 1.910 -3.265 1.00 0.00 O ATOM 123 CB ASN A 9 -3.750 3.238 -0.989 1.00 0.00 C ATOM 124 CG ASN A 9 -3.710 3.132 0.536 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.400 2.313 1.141 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.747 3.796 1.168 1.00 0.00 N ATOM 0 H ASN A 9 -1.277 1.108 -1.154 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.355 1.144 -1.000 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.244 4.147 -1.315 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.782 3.306 -1.333 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.577 3.627 2.160 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.178 4.474 0.661 1.00 0.00 H new ATOM 133 N LYS A 10 -2.763 1.156 -3.867 1.00 0.00 N ATOM 134 CA LYS A 10 -3.135 0.742 -5.227 1.00 0.00 C ATOM 135 C LYS A 10 -4.022 -0.493 -5.054 1.00 0.00 C ATOM 136 O LYS A 10 -3.549 -1.492 -4.515 1.00 0.00 O ATOM 137 CB LYS A 10 -1.916 0.511 -6.122 1.00 0.00 C ATOM 138 CG LYS A 10 -2.096 -0.368 -7.361 1.00 0.00 C ATOM 139 CD LYS A 10 -3.108 0.168 -8.375 1.00 0.00 C ATOM 140 CE LYS A 10 -3.085 -0.527 -9.738 1.00 0.00 C ATOM 141 NZ LYS A 10 -3.516 -1.932 -9.756 1.00 0.00 N ATOM 0 H LYS A 10 -1.775 1.011 -3.657 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.680 1.526 -5.753 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.554 1.485 -6.452 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.130 0.069 -5.510 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.131 -0.481 -7.855 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.410 -1.362 -7.043 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.108 0.074 -7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.923 1.232 -8.523 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.722 0.036 -10.421 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.070 -0.475 -10.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.802 -2.195 -10.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.730 -2.540 -9.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.322 -2.056 -9.110 1.00 0.00 H new ATOM 155 N PRO A 11 -5.234 -0.467 -5.603 1.00 0.00 N ATOM 156 CA PRO A 11 -6.142 -1.616 -5.469 1.00 0.00 C ATOM 157 C PRO A 11 -5.748 -2.729 -6.442 1.00 0.00 C ATOM 158 O PRO A 11 -5.441 -2.508 -7.612 1.00 0.00 O ATOM 159 CB PRO A 11 -7.530 -1.073 -5.814 1.00 0.00 C ATOM 160 CG PRO A 11 -7.435 0.402 -5.419 1.00 0.00 C ATOM 161 CD PRO A 11 -5.998 0.774 -5.793 1.00 0.00 C ATOM 0 HA PRO A 11 -6.108 -2.046 -4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.758 -1.193 -6.873 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.314 -1.589 -5.259 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.161 1.010 -5.958 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.624 0.547 -4.355 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.934 1.125 -6.823 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.618 1.575 -5.159 1.00 0.00 H new ATOM 169 N CYS A 12 -5.644 -3.890 -5.800 1.00 0.00 N ATOM 170 CA CYS A 12 -5.276 -5.209 -6.334 1.00 0.00 C ATOM 171 C CYS A 12 -5.546 -6.328 -5.326 1.00 0.00 C ATOM 172 O CYS A 12 -6.176 -6.128 -4.289 1.00 0.00 O ATOM 173 CB CYS A 12 -3.761 -5.165 -6.542 1.00 0.00 C ATOM 174 SG CYS A 12 -2.777 -4.465 -5.167 1.00 0.00 S ATOM 0 H CYS A 12 -5.832 -3.941 -4.799 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.851 -5.408 -7.238 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.412 -6.180 -6.731 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.555 -4.584 -7.441 1.00 0.00 H new ATOM 180 N LYS A 13 -5.043 -7.520 -5.635 1.00 0.00 N ATOM 181 CA LYS A 13 -5.204 -8.678 -4.744 1.00 0.00 C ATOM 182 C LYS A 13 -3.894 -9.375 -4.374 1.00 0.00 C ATOM 183 O LYS A 13 -3.703 -9.776 -3.228 1.00 0.00 O ATOM 184 CB LYS A 13 -6.331 -9.643 -5.121 1.00 0.00 C ATOM 185 CG LYS A 13 -6.800 -10.446 -3.906 1.00 0.00 C ATOM 186 CD LYS A 13 -7.509 -9.663 -2.800 1.00 0.00 C ATOM 187 CE LYS A 13 -6.667 -8.688 -1.975 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.634 -9.315 -1.137 1.00 0.00 N ATOM 0 H LYS A 13 -4.522 -7.715 -6.490 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.553 -8.225 -3.816 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.169 -9.083 -5.536 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.986 -10.324 -5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.473 -11.229 -4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.933 -10.942 -3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.325 -9.101 -3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.960 -10.381 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.185 -7.983 -2.653 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.332 -8.109 -1.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.219 -8.601 -0.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.061 -10.074 -0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.890 -9.714 -1.744 1.00 0.00 H new ATOM 202 N THR A 14 -3.024 -9.485 -5.375 1.00 0.00 N ATOM 203 CA THR A 14 -1.692 -10.101 -5.288 1.00 0.00 C ATOM 204 C THR A 14 -0.640 -9.029 -4.998 1.00 0.00 C ATOM 205 O THR A 14 -0.819 -7.878 -5.393 1.00 0.00 O ATOM 206 CB THR A 14 -1.335 -10.784 -6.609 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.638 -9.897 -7.690 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.030 -12.139 -6.746 1.00 0.00 C ATOM 0 H THR A 14 -3.232 -9.134 -6.310 1.00 0.00 H new ATOM 0 HA THR A 14 -1.709 -10.838 -4.485 1.00 0.00 H new ATOM 0 HB THR A 14 -0.266 -10.998 -6.631 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.410 -10.328 -8.540 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.753 -12.595 -7.696 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.723 -12.790 -5.928 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.110 -11.999 -6.712 1.00 0.00 H new ATOM 216 N HIS A 15 0.585 -9.482 -4.743 1.00 0.00 N ATOM 217 CA HIS A 15 1.682 -8.549 -4.449 1.00 0.00 C ATOM 218 C HIS A 15 2.392 -8.148 -5.743 1.00 0.00 C ATOM 219 O HIS A 15 3.125 -7.162 -5.776 1.00 0.00 O ATOM 220 CB HIS A 15 2.583 -9.223 -3.412 1.00 0.00 C ATOM 221 CG HIS A 15 3.902 -9.801 -3.927 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.978 -9.101 -4.275 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.990 -10.976 -4.546 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.680 -9.798 -5.163 1.00 0.00 C ATOM 225 NE2 HIS A 15 5.030 -10.939 -5.374 1.00 0.00 N ATOM 0 H HIS A 15 0.845 -10.468 -4.732 1.00 0.00 H new ATOM 0 HA HIS A 15 1.328 -7.610 -4.024 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.810 -8.495 -2.633 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.019 -10.028 -2.941 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.225 -8.178 -3.918 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.329 -11.817 -4.400 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.607 -9.494 -5.627 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.284 -11.658 -6.051 1.00 0.00 H new ATOM 234 N ASP A 16 2.282 -9.002 -6.757 1.00 0.00 N ATOM 235 CA ASP A 16 2.859 -8.896 -8.106 1.00 0.00 C ATOM 236 C ASP A 16 2.307 -7.688 -8.866 1.00 0.00 C ATOM 237 O ASP A 16 2.921 -7.231 -9.828 1.00 0.00 O ATOM 238 CB ASP A 16 2.641 -10.242 -8.800 1.00 0.00 C ATOM 239 CG ASP A 16 3.179 -11.369 -7.916 1.00 0.00 C ATOM 240 OD1 ASP A 16 4.409 -11.590 -7.926 1.00 0.00 O ATOM 241 OD2 ASP A 16 2.427 -11.781 -7.006 1.00 0.00 O ATOM 0 H ASP A 16 1.742 -9.861 -6.653 1.00 0.00 H new ATOM 0 HA ASP A 16 3.931 -8.702 -8.066 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.579 -10.394 -8.995 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.147 -10.251 -9.766 1.00 0.00 H new ATOM 247 N ASP A 17 1.098 -7.255 -8.517 1.00 0.00 N ATOM 248 CA ASP A 17 0.464 -6.079 -9.128 1.00 0.00 C ATOM 249 C ASP A 17 1.250 -4.837 -8.699 1.00 0.00 C ATOM 250 O ASP A 17 1.711 -4.082 -9.554 1.00 0.00 O ATOM 251 CB ASP A 17 -0.990 -6.002 -8.657 1.00 0.00 C ATOM 252 CG ASP A 17 -1.713 -4.728 -9.097 1.00 0.00 C ATOM 253 OD1 ASP A 17 -1.577 -3.713 -8.381 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.498 -4.787 -10.069 1.00 0.00 O ATOM 0 H ASP A 17 0.526 -7.706 -7.803 1.00 0.00 H new ATOM 0 HA ASP A 17 0.470 -6.145 -10.216 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.532 -6.867 -9.039 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.014 -6.065 -7.569 1.00 0.00 H new ATOM 260 N CYS A 18 1.825 -4.974 -7.508 1.00 0.00 N ATOM 261 CA CYS A 18 2.651 -3.977 -6.813 1.00 0.00 C ATOM 262 C CYS A 18 4.106 -4.338 -7.121 1.00 0.00 C ATOM 263 O CYS A 18 5.029 -4.163 -6.326 1.00 0.00 O ATOM 264 CB CYS A 18 2.410 -4.129 -5.309 1.00 0.00 C ATOM 265 SG CYS A 18 0.690 -4.372 -4.733 1.00 0.00 S ATOM 0 H CYS A 18 1.724 -5.832 -6.966 1.00 0.00 H new ATOM 0 HA CYS A 18 2.419 -2.958 -7.123 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.001 -4.976 -4.960 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.804 -3.240 -4.816 1.00 0.00 H new ATOM 271 N SER A 19 4.336 -4.810 -8.343 1.00 0.00 N ATOM 272 CA SER A 19 5.614 -5.237 -8.929 1.00 0.00 C ATOM 273 C SER A 19 6.798 -4.273 -8.829 1.00 0.00 C ATOM 274 O SER A 19 7.867 -4.654 -8.353 1.00 0.00 O ATOM 275 CB SER A 19 5.401 -5.559 -10.409 1.00 0.00 C ATOM 276 OG SER A 19 4.798 -4.444 -11.070 1.00 0.00 O ATOM 0 H SER A 19 3.571 -4.915 -9.010 1.00 0.00 H new ATOM 0 HA SER A 19 5.898 -6.095 -8.320 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.355 -5.798 -10.879 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.766 -6.439 -10.510 1.00 0.00 H new ATOM 0 HG SER A 19 4.666 -4.657 -12.017 1.00 0.00 H new ATOM 282 N GLY A 20 6.523 -3.017 -9.170 1.00 0.00 N ATOM 283 CA GLY A 20 7.512 -1.931 -9.155 1.00 0.00 C ATOM 284 C GLY A 20 7.765 -1.339 -7.767 1.00 0.00 C ATOM 285 O GLY A 20 8.555 -0.407 -7.632 1.00 0.00 O ATOM 0 H GLY A 20 5.596 -2.716 -9.469 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.454 -2.305 -9.556 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.175 -1.137 -9.821 1.00 0.00 H new ATOM 289 N ALA A 21 6.966 -1.768 -6.793 1.00 0.00 N ATOM 290 CA ALA A 21 7.061 -1.326 -5.395 1.00 0.00 C ATOM 291 C ALA A 21 8.343 -1.842 -4.736 1.00 0.00 C ATOM 292 O ALA A 21 8.944 -2.829 -5.157 1.00 0.00 O ATOM 293 CB ALA A 21 5.891 -1.908 -4.599 1.00 0.00 C ATOM 0 H ALA A 21 6.219 -2.445 -6.951 1.00 0.00 H new ATOM 0 HA ALA A 21 7.052 -0.236 -5.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.959 -1.582 -3.561 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.951 -1.561 -5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.929 -2.997 -4.640 1.00 0.00 H new ATOM 299 N TRP A 22 8.581 -1.262 -3.563 1.00 0.00 N ATOM 300 CA TRP A 22 9.733 -1.578 -2.706 1.00 0.00 C ATOM 301 C TRP A 22 9.327 -1.742 -1.240 1.00 0.00 C ATOM 302 O TRP A 22 9.740 -2.704 -0.595 1.00 0.00 O ATOM 303 CB TRP A 22 10.868 -0.568 -2.887 1.00 0.00 C ATOM 304 CG TRP A 22 10.469 0.889 -2.649 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.915 1.708 -3.538 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.596 1.595 -1.459 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.672 2.887 -2.973 1.00 0.00 N ATOM 308 CE2 TRP A 22 10.064 2.856 -1.702 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.194 1.309 -0.237 1.00 0.00 C ATOM 310 CZ2 TRP A 22 10.108 3.826 -0.708 1.00 0.00 C ATOM 311 CZ3 TRP A 22 11.271 2.294 0.740 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.714 3.548 0.511 1.00 0.00 C ATOM 0 H TRP A 22 7.971 -0.546 -3.169 1.00 0.00 H new ATOM 0 HA TRP A 22 10.120 -2.544 -3.029 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.678 -0.825 -2.204 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.262 -0.662 -3.899 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.695 1.454 -4.564 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.251 3.690 -3.441 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.597 0.325 -0.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.670 4.798 -0.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.764 2.086 1.678 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.753 4.305 1.280 1.00 0.00 H new ATOM 323 N PHE A 23 8.318 -0.982 -0.824 1.00 0.00 N ATOM 324 CA PHE A 23 7.761 -0.981 0.537 1.00 0.00 C ATOM 325 C PHE A 23 6.381 -1.642 0.538 1.00 0.00 C ATOM 326 O PHE A 23 6.221 -2.727 1.094 1.00 0.00 O ATOM 327 CB PHE A 23 7.689 0.463 1.037 1.00 0.00 C ATOM 328 CG PHE A 23 7.343 0.561 2.525 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.343 0.478 3.487 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.015 0.685 2.914 1.00 0.00 C ATOM 331 CE1 PHE A 23 8.011 0.511 4.837 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.680 0.707 4.263 1.00 0.00 C ATOM 333 CZ PHE A 23 6.680 0.619 5.224 1.00 0.00 C ATOM 0 H PHE A 23 7.844 -0.324 -1.443 1.00 0.00 H new ATOM 0 HA PHE A 23 8.401 -1.555 1.208 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.647 0.952 0.859 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.941 1.006 0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.376 0.388 3.186 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.240 0.765 2.166 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.788 0.453 5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.646 0.792 4.563 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.423 0.635 6.273 1.00 0.00 H new ATOM 343 N CYS A 24 5.423 -1.053 -0.174 1.00 0.00 N ATOM 344 CA CYS A 24 4.042 -1.544 -0.290 1.00 0.00 C ATOM 345 C CYS A 24 3.888 -2.587 -1.399 1.00 0.00 C ATOM 346 O CYS A 24 2.800 -2.825 -1.924 1.00 0.00 O ATOM 347 CB CYS A 24 3.045 -0.396 -0.456 1.00 0.00 C ATOM 348 SG CYS A 24 3.212 0.906 0.821 1.00 0.00 S ATOM 0 H CYS A 24 5.585 -0.196 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 24 3.809 -2.046 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.180 0.052 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.032 -0.797 -0.424 1.00 0.00 H new ATOM 354 N GLN A 25 4.826 -3.523 -1.298 1.00 0.00 N ATOM 355 CA GLN A 25 5.024 -4.682 -2.182 1.00 0.00 C ATOM 356 C GLN A 25 4.054 -5.856 -2.030 1.00 0.00 C ATOM 357 O GLN A 25 4.099 -6.780 -2.841 1.00 0.00 O ATOM 358 CB GLN A 25 6.441 -5.187 -1.907 1.00 0.00 C ATOM 359 CG GLN A 25 7.449 -4.972 -3.039 1.00 0.00 C ATOM 360 CD GLN A 25 7.201 -5.862 -4.258 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.569 -6.916 -4.209 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.795 -5.476 -5.384 1.00 0.00 N ATOM 0 H GLN A 25 5.518 -3.497 -0.549 1.00 0.00 H new ATOM 0 HA GLN A 25 4.842 -4.326 -3.196 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.817 -4.693 -1.011 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.391 -6.253 -1.686 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.416 -3.928 -3.350 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.454 -5.161 -2.660 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.316 -4.600 -5.411 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.729 -6.056 -6.220 1.00 0.00 H new ATOM 371 N ALA A 26 3.173 -5.816 -1.034 1.00 0.00 N ATOM 372 CA ALA A 26 2.193 -6.885 -0.788 1.00 0.00 C ATOM 373 C ALA A 26 0.776 -6.311 -0.745 1.00 0.00 C ATOM 374 O ALA A 26 0.559 -5.253 -0.157 1.00 0.00 O ATOM 375 CB ALA A 26 2.457 -7.568 0.555 1.00 0.00 C ATOM 0 H ALA A 26 3.114 -5.043 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 26 2.289 -7.606 -1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.720 -8.355 0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.456 -8.003 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.383 -6.834 1.357 1.00 0.00 H new ATOM 381 N CYS A 27 -0.099 -6.832 -1.601 1.00 0.00 N ATOM 382 CA CYS A 27 -1.490 -6.355 -1.624 1.00 0.00 C ATOM 383 C CYS A 27 -2.278 -7.069 -0.524 1.00 0.00 C ATOM 384 O CYS A 27 -2.820 -8.155 -0.724 1.00 0.00 O ATOM 385 CB CYS A 27 -2.039 -6.543 -3.040 1.00 0.00 C ATOM 386 SG CYS A 27 -3.359 -5.334 -3.415 1.00 0.00 S ATOM 0 H CYS A 27 0.117 -7.567 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.574 -5.291 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.230 -6.435 -3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.430 -7.555 -3.148 1.00 0.00 H new ATOM 392 N TRP A 28 -2.686 -6.253 0.443 1.00 0.00 N ATOM 393 CA TRP A 28 -3.435 -6.685 1.632 1.00 0.00 C ATOM 394 C TRP A 28 -4.877 -7.124 1.373 1.00 0.00 C ATOM 395 O TRP A 28 -5.524 -6.760 0.392 1.00 0.00 O ATOM 396 CB TRP A 28 -3.408 -5.629 2.741 1.00 0.00 C ATOM 397 CG TRP A 28 -2.012 -5.409 3.322 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.865 -5.507 2.654 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.687 -5.329 4.672 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.151 -5.597 3.508 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.308 -5.485 4.750 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.398 -4.995 5.818 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.363 -5.345 5.959 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.731 -4.841 7.028 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.357 -5.030 7.107 1.00 0.00 C ATOM 0 H TRP A 28 -2.504 -5.249 0.427 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.902 -7.578 1.958 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.784 -4.685 2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.085 -5.932 3.540 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.773 -5.513 1.578 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.129 -5.731 3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.468 -4.855 5.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.434 -5.480 6.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.286 -4.572 7.915 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.150 -4.933 8.056 1.00 0.00 H new ATOM 416 N ASN A 29 -5.264 -8.078 2.216 1.00 0.00 N ATOM 417 CA ASN A 29 -6.585 -8.722 2.216 1.00 0.00 C ATOM 418 C ASN A 29 -7.819 -7.820 2.289 1.00 0.00 C ATOM 419 O ASN A 29 -8.360 -7.471 1.240 1.00 0.00 O ATOM 420 CB ASN A 29 -6.600 -9.895 3.197 1.00 0.00 C ATOM 421 CG ASN A 29 -5.709 -11.016 2.657 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.548 -11.193 1.450 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.025 -11.724 3.552 1.00 0.00 N ATOM 0 H ASN A 29 -4.649 -8.440 2.945 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.707 -9.105 1.203 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.244 -9.571 4.175 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.619 -10.258 3.333 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.354 -12.427 3.241 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.171 -11.564 4.549 1.00 0.00 H new ATOM 430 N SER A 30 -8.086 -7.275 3.473 1.00 0.00 N ATOM 431 CA SER A 30 -9.230 -6.387 3.725 1.00 0.00 C ATOM 432 C SER A 30 -9.150 -5.036 3.011 1.00 0.00 C ATOM 433 O SER A 30 -10.126 -4.595 2.408 1.00 0.00 O ATOM 434 CB SER A 30 -9.362 -6.142 5.230 1.00 0.00 C ATOM 435 OG SER A 30 -8.099 -5.682 5.719 1.00 0.00 O ATOM 0 H SER A 30 -7.509 -7.437 4.299 1.00 0.00 H new ATOM 0 HA SER A 30 -10.102 -6.901 3.321 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.139 -5.403 5.428 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.656 -7.059 5.740 1.00 0.00 H new ATOM 0 HG SER A 30 -8.162 -5.517 6.683 1.00 0.00 H new ATOM 441 N ALA A 31 -7.927 -4.533 2.874 1.00 0.00 N ATOM 442 CA ALA A 31 -7.695 -3.244 2.207 1.00 0.00 C ATOM 443 C ALA A 31 -7.729 -3.378 0.683 1.00 0.00 C ATOM 444 O ALA A 31 -8.361 -2.544 0.036 1.00 0.00 O ATOM 445 CB ALA A 31 -6.336 -2.696 2.646 1.00 0.00 C ATOM 0 H ALA A 31 -7.081 -4.991 3.212 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.494 -2.560 2.495 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.154 -1.739 2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.332 -2.557 3.727 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.552 -3.401 2.368 1.00 0.00 H new ATOM 451 N ARG A 32 -7.353 -4.550 0.176 1.00 0.00 N ATOM 452 CA ARG A 32 -7.301 -4.895 -1.251 1.00 0.00 C ATOM 453 C ARG A 32 -6.426 -3.899 -2.014 1.00 0.00 C ATOM 454 O ARG A 32 -6.633 -3.597 -3.189 1.00 0.00 O ATOM 455 CB ARG A 32 -8.697 -4.948 -1.877 1.00 0.00 C ATOM 456 CG ARG A 32 -9.634 -5.992 -1.266 1.00 0.00 C ATOM 457 CD ARG A 32 -11.064 -5.451 -1.248 1.00 0.00 C ATOM 458 NE ARG A 32 -11.146 -4.369 -0.256 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.403 -3.072 -0.470 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.358 -2.532 -1.696 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.514 -2.257 0.588 1.00 0.00 N ATOM 0 H ARG A 32 -7.062 -5.324 0.773 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.862 -5.890 -1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.160 -3.966 -1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.595 -5.152 -2.943 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.591 -6.916 -1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.313 -6.234 -0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.340 -5.080 -2.235 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.766 -6.247 -0.998 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.988 -4.639 0.715 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.123 -3.113 -2.501 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.559 -1.540 -1.824 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.403 -2.628 1.532 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.709 -1.265 0.450 1.00 0.00 H new ATOM 475 N THR A 33 -5.426 -3.396 -1.296 1.00 0.00 N ATOM 476 CA THR A 33 -4.461 -2.412 -1.807 1.00 0.00 C ATOM 477 C THR A 33 -3.039 -2.722 -1.337 1.00 0.00 C ATOM 478 O THR A 33 -2.828 -3.567 -0.469 1.00 0.00 O ATOM 479 CB THR A 33 -4.837 -1.012 -1.317 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.819 -1.005 0.113 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.196 -0.524 -1.824 1.00 0.00 C ATOM 0 H THR A 33 -5.256 -3.661 -0.326 1.00 0.00 H new ATOM 0 HA THR A 33 -4.492 -2.460 -2.896 1.00 0.00 H new ATOM 0 HB THR A 33 -4.100 -0.320 -1.725 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.057 -0.112 0.439 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.392 0.475 -1.435 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.188 -0.494 -2.914 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.977 -1.205 -1.485 1.00 0.00 H new ATOM 489 N CYS A 34 -2.124 -2.275 -2.193 1.00 0.00 N ATOM 490 CA CYS A 34 -0.668 -2.395 -2.038 1.00 0.00 C ATOM 491 C CYS A 34 -0.137 -1.723 -0.771 1.00 0.00 C ATOM 492 O CYS A 34 -0.287 -0.514 -0.600 1.00 0.00 O ATOM 493 CB CYS A 34 0.037 -1.771 -3.244 1.00 0.00 C ATOM 494 SG CYS A 34 -0.200 -2.543 -4.886 1.00 0.00 S ATOM 0 H CYS A 34 -2.384 -1.796 -3.055 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.458 -3.462 -1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.285 -0.732 -3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.106 -1.759 -3.034 1.00 0.00 H new ATOM 500 N GLY A 35 -0.096 -2.597 0.232 1.00 0.00 N ATOM 501 CA GLY A 35 0.359 -2.378 1.611 1.00 0.00 C ATOM 502 C GLY A 35 1.811 -2.832 1.785 1.00 0.00 C ATOM 503 O GLY A 35 2.307 -3.553 0.922 1.00 0.00 O ATOM 0 H GLY A 35 -0.405 -3.559 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.271 -1.321 1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.283 -2.925 2.301 1.00 0.00 H new ATOM 507 N PRO A 36 2.412 -2.681 2.962 1.00 0.00 N ATOM 508 CA PRO A 36 3.804 -3.108 3.165 1.00 0.00 C ATOM 509 C PRO A 36 3.910 -4.622 2.972 1.00 0.00 C ATOM 510 O PRO A 36 3.008 -5.371 3.343 1.00 0.00 O ATOM 511 CB PRO A 36 4.147 -2.657 4.587 1.00 0.00 C ATOM 512 CG PRO A 36 2.806 -2.743 5.318 1.00 0.00 C ATOM 513 CD PRO A 36 1.767 -2.390 4.251 1.00 0.00 C ATOM 0 HA PRO A 36 4.505 -2.674 2.452 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.896 -3.303 5.044 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.549 -1.644 4.602 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.637 -3.741 5.722 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.766 -2.048 6.157 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.859 -2.980 4.377 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.478 -1.341 4.317 1.00 0.00 H new ATOM 521 N TYR A 37 5.094 -5.063 2.554 1.00 0.00 N ATOM 522 CA TYR A 37 5.386 -6.481 2.297 1.00 0.00 C ATOM 523 C TYR A 37 5.497 -7.434 3.490 1.00 0.00 C ATOM 524 O TYR A 37 5.697 -8.635 3.316 1.00 0.00 O ATOM 525 CB TYR A 37 6.690 -6.515 1.498 1.00 0.00 C ATOM 526 CG TYR A 37 7.002 -7.801 0.731 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.992 -8.637 0.270 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.270 -7.900 0.169 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.216 -9.485 -0.808 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.502 -8.736 -0.916 1.00 0.00 C ATOM 531 CZ TYR A 37 7.464 -9.513 -1.417 1.00 0.00 C ATOM 532 OH TYR A 37 7.601 -10.175 -2.597 1.00 0.00 O ATOM 0 H TYR A 37 5.887 -4.446 2.381 1.00 0.00 H new ATOM 0 HA TYR A 37 4.510 -6.867 1.776 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.671 -5.691 0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.514 -6.323 2.186 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.026 -8.628 0.753 1.00 0.00 H new ATOM 0 HD2 TYR A 37 9.083 -7.321 0.580 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.422 -10.120 -1.171 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.482 -8.782 -1.367 1.00 0.00 H new ATOM 0 HH TYR A 37 8.529 -10.108 -2.904 1.00 0.00 H new