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= 0.875 K(o=1.9,f=-0.73) USER MOD Set 1.2: A 33 THR OG1 : rot 152:sc= 0.977 USER MOD Set 2.1: A 13 LYS NZ :NH3+ 164:sc= 1.73 (180deg=0.592) USER MOD Set 2.2: A 29 ASN : amide:sc= 0.637 K(o=2.4,f=-5.4!) USER MOD Set 3.1: A 15 HIS : +bothHN:sc= 0.13 K(o=1.2,f=-7.1!) USER MOD Set 3.2: A 25 GLN : amide:sc= 1.05 K(o=1.2,f=-2.4) USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= -1.47! (180deg=-1.59!) USER MOD Single : A 14 THR OG1 : rot -54:sc= 0.383 USER MOD Single : A 19 SER OG : rot -22:sc= 0.986 USER MOD Single : A 30 SER OG : rot 180:sc= -0.0215 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.610 4.455 -4.715 1.00 0.00 N ATOM 76 CA PRO A 6 4.628 4.775 -5.761 1.00 0.00 C ATOM 77 C PRO A 6 3.669 3.626 -6.077 1.00 0.00 C ATOM 78 O PRO A 6 3.300 3.398 -7.229 1.00 0.00 O ATOM 79 CB PRO A 6 5.502 5.172 -6.953 1.00 0.00 C ATOM 80 CG PRO A 6 6.686 4.211 -6.838 1.00 0.00 C ATOM 81 CD PRO A 6 6.881 4.047 -5.330 1.00 0.00 C ATOM 0 HA PRO A 6 3.945 5.567 -5.455 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.974 5.053 -7.899 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.819 6.213 -6.894 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.474 3.256 -7.320 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.578 4.617 -7.314 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.124 3.015 -5.077 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.705 4.665 -4.973 1.00 0.00 H new ATOM 89 N ILE A 7 3.228 2.941 -5.025 1.00 0.00 N ATOM 90 CA ILE A 7 2.301 1.805 -5.119 1.00 0.00 C ATOM 91 C ILE A 7 1.302 1.769 -3.960 1.00 0.00 C ATOM 92 O ILE A 7 0.156 1.397 -4.211 1.00 0.00 O ATOM 93 CB ILE A 7 3.117 0.535 -5.372 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.540 -0.281 -6.530 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.170 -0.440 -4.193 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.417 0.430 -7.880 1.00 0.00 C ATOM 0 H ILE A 7 3.505 3.159 -4.068 1.00 0.00 H new ATOM 0 HA ILE A 7 1.634 1.909 -5.975 1.00 0.00 H new ATOM 0 HB ILE A 7 4.115 0.923 -5.575 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.163 -1.165 -6.667 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.550 -0.631 -6.239 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.770 -1.308 -4.466 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.619 0.055 -3.332 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.159 -0.762 -3.941 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.995 -0.255 -8.615 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.765 1.297 -7.776 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.403 0.755 -8.211 1.00 0.00 H new ATOM 108 N CYS A 8 1.674 2.266 -2.784 1.00 0.00 N ATOM 109 CA CYS A 8 0.769 2.270 -1.626 1.00 0.00 C ATOM 110 C CYS A 8 -0.595 2.884 -1.949 1.00 0.00 C ATOM 111 O CYS A 8 -0.797 4.057 -2.261 1.00 0.00 O ATOM 112 CB CYS A 8 1.413 2.885 -0.383 1.00 0.00 C ATOM 113 SG CYS A 8 1.760 1.618 0.892 1.00 0.00 S ATOM 0 H CYS A 8 2.592 2.671 -2.602 1.00 0.00 H new ATOM 0 HA CYS A 8 0.579 1.225 -1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.341 3.385 -0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.753 3.647 0.031 1.00 0.00 H new ATOM 119 N ASN A 9 -1.519 1.938 -1.805 1.00 0.00 N ATOM 120 CA ASN A 9 -2.978 1.928 -1.991 1.00 0.00 C ATOM 121 C ASN A 9 -3.562 1.636 -3.374 1.00 0.00 C ATOM 122 O ASN A 9 -4.779 1.702 -3.550 1.00 0.00 O ATOM 123 CB ASN A 9 -3.707 3.086 -1.306 1.00 0.00 C ATOM 124 CG ASN A 9 -3.775 2.721 0.178 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.578 1.894 0.607 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.765 3.151 0.929 1.00 0.00 N ATOM 0 H ASN A 9 -1.215 1.011 -1.507 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.194 1.002 -1.457 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.173 4.025 -1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.706 3.219 -1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.647 2.794 1.877 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.109 3.837 0.557 1.00 0.00 H new ATOM 133 N LYS A 10 -2.716 1.195 -4.301 1.00 0.00 N ATOM 134 CA LYS A 10 -3.160 0.841 -5.657 1.00 0.00 C ATOM 135 C LYS A 10 -4.057 -0.372 -5.396 1.00 0.00 C ATOM 136 O LYS A 10 -3.575 -1.348 -4.824 1.00 0.00 O ATOM 137 CB LYS A 10 -1.926 0.598 -6.528 1.00 0.00 C ATOM 138 CG LYS A 10 -1.851 -0.654 -7.404 1.00 0.00 C ATOM 139 CD LYS A 10 -2.842 -0.686 -8.568 1.00 0.00 C ATOM 140 CE LYS A 10 -2.587 -1.801 -9.584 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.660 -3.184 -9.092 1.00 0.00 N ATOM 0 H LYS A 10 -1.716 1.072 -4.143 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.716 1.596 -6.213 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.815 1.461 -7.184 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.059 0.586 -5.868 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.841 -0.740 -7.804 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.021 -1.529 -6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.850 -0.799 -8.168 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.809 0.274 -9.084 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.308 -1.692 -10.394 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.598 -1.647 -10.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.435 -3.840 -9.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.976 -3.314 -8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.620 -3.378 -8.742 1.00 0.00 H new ATOM 155 N PRO A 11 -5.262 -0.401 -5.958 1.00 0.00 N ATOM 156 CA PRO A 11 -6.161 -1.539 -5.720 1.00 0.00 C ATOM 157 C PRO A 11 -5.679 -2.750 -6.521 1.00 0.00 C ATOM 158 O PRO A 11 -5.150 -2.611 -7.624 1.00 0.00 O ATOM 159 CB PRO A 11 -7.516 -1.051 -6.240 1.00 0.00 C ATOM 160 CG PRO A 11 -7.479 0.452 -5.956 1.00 0.00 C ATOM 161 CD PRO A 11 -6.022 0.826 -6.235 1.00 0.00 C ATOM 0 HA PRO A 11 -6.204 -1.846 -4.675 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.637 -1.257 -7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.344 -1.538 -5.725 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.166 1.000 -6.601 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.762 0.674 -4.927 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.887 1.151 -7.267 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.695 1.647 -5.597 1.00 0.00 H new ATOM 169 N CYS A 12 -5.657 -3.879 -5.819 1.00 0.00 N ATOM 170 CA CYS A 12 -5.212 -5.184 -6.330 1.00 0.00 C ATOM 171 C CYS A 12 -5.442 -6.427 -5.467 1.00 0.00 C ATOM 172 O CYS A 12 -5.972 -6.350 -4.359 1.00 0.00 O ATOM 173 CB CYS A 12 -3.701 -5.033 -6.516 1.00 0.00 C ATOM 174 SG CYS A 12 -2.772 -4.286 -5.128 1.00 0.00 S ATOM 0 H CYS A 12 -5.957 -3.918 -4.845 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.813 -5.380 -7.218 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.282 -6.020 -6.713 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.527 -4.429 -7.406 1.00 0.00 H new ATOM 180 N LYS A 13 -4.881 -7.547 -5.913 1.00 0.00 N ATOM 181 CA LYS A 13 -4.964 -8.854 -5.244 1.00 0.00 C ATOM 182 C LYS A 13 -3.707 -9.644 -4.875 1.00 0.00 C ATOM 183 O LYS A 13 -3.684 -10.268 -3.815 1.00 0.00 O ATOM 184 CB LYS A 13 -6.049 -9.776 -5.804 1.00 0.00 C ATOM 185 CG LYS A 13 -7.321 -9.757 -4.953 1.00 0.00 C ATOM 186 CD LYS A 13 -7.127 -10.135 -3.484 1.00 0.00 C ATOM 187 CE LYS A 13 -6.659 -8.943 -2.644 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.622 -9.326 -1.674 1.00 0.00 N ATOM 0 H LYS A 13 -4.338 -7.578 -6.776 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.249 -8.466 -4.266 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.291 -9.472 -6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.665 -10.795 -5.858 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.756 -8.759 -5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.045 -10.441 -5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.065 -10.517 -3.081 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.396 -10.940 -3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.270 -8.166 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.511 -8.516 -2.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.144 -8.472 -1.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.061 -9.830 -0.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.927 -9.947 -2.136 1.00 0.00 H new ATOM 202 N THR A 14 -2.740 -9.682 -5.789 1.00 0.00 N ATOM 203 CA THR A 14 -1.454 -10.376 -5.631 1.00 0.00 C ATOM 204 C THR A 14 -0.394 -9.405 -5.108 1.00 0.00 C ATOM 205 O THR A 14 -0.673 -8.227 -4.892 1.00 0.00 O ATOM 206 CB THR A 14 -0.911 -10.989 -6.924 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.649 -10.001 -7.924 1.00 0.00 O ATOM 208 CG2 THR A 14 -1.755 -12.167 -7.415 1.00 0.00 C ATOM 0 H THR A 14 -2.828 -9.216 -6.692 1.00 0.00 H new ATOM 0 HA THR A 14 -1.652 -11.187 -4.930 1.00 0.00 H new ATOM 0 HB THR A 14 0.061 -11.421 -6.688 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.454 -9.461 -8.069 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.325 -12.564 -8.335 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.768 -12.947 -6.654 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.774 -11.830 -7.606 1.00 0.00 H new ATOM 216 N HIS A 15 0.856 -9.847 -4.991 1.00 0.00 N ATOM 217 CA HIS A 15 1.900 -8.932 -4.509 1.00 0.00 C ATOM 218 C HIS A 15 2.533 -8.265 -5.732 1.00 0.00 C ATOM 219 O HIS A 15 2.949 -7.109 -5.668 1.00 0.00 O ATOM 220 CB HIS A 15 2.864 -9.651 -3.563 1.00 0.00 C ATOM 221 CG HIS A 15 4.218 -10.031 -4.165 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.211 -9.192 -4.449 1.00 0.00 N ATOM 223 CD2 HIS A 15 4.374 -11.108 -4.930 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.941 -9.721 -5.425 1.00 0.00 C ATOM 225 NE2 HIS A 15 5.384 -10.881 -5.764 1.00 0.00 N ATOM 0 H HIS A 15 1.168 -10.793 -5.212 1.00 0.00 H new ATOM 0 HA HIS A 15 1.494 -8.132 -3.889 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.038 -9.013 -2.696 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.380 -10.558 -3.200 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.383 -8.295 -3.995 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.783 -12.010 -4.882 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.827 -9.287 -5.864 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.680 -11.488 -6.528 1.00 0.00 H new ATOM 234 N ASP A 16 2.560 -8.976 -6.855 1.00 0.00 N ATOM 235 CA ASP A 16 3.122 -8.606 -8.163 1.00 0.00 C ATOM 236 C ASP A 16 2.341 -7.431 -8.755 1.00 0.00 C ATOM 237 O ASP A 16 2.864 -6.617 -9.516 1.00 0.00 O ATOM 238 CB ASP A 16 3.045 -9.864 -9.030 1.00 0.00 C ATOM 239 CG ASP A 16 3.679 -11.074 -8.339 1.00 0.00 C ATOM 240 OD1 ASP A 16 4.919 -11.212 -8.410 1.00 0.00 O ATOM 241 OD2 ASP A 16 2.989 -11.679 -7.491 1.00 0.00 O ATOM 0 H ASP A 16 2.154 -9.911 -6.882 1.00 0.00 H new ATOM 0 HA ASP A 16 4.157 -8.270 -8.092 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.002 -10.083 -9.260 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.550 -9.682 -9.979 1.00 0.00 H new ATOM 247 N ASP A 17 1.140 -7.251 -8.213 1.00 0.00 N ATOM 248 CA ASP A 17 0.164 -6.189 -8.497 1.00 0.00 C ATOM 249 C ASP A 17 0.682 -4.813 -8.073 1.00 0.00 C ATOM 250 O ASP A 17 0.078 -3.779 -8.351 1.00 0.00 O ATOM 251 CB ASP A 17 -1.057 -6.613 -7.679 1.00 0.00 C ATOM 252 CG ASP A 17 -2.244 -7.057 -8.537 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.894 -8.038 -8.117 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.625 -6.250 -9.412 1.00 0.00 O ATOM 0 H ASP A 17 0.790 -7.895 -7.504 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.052 -6.083 -9.560 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.774 -7.430 -7.015 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.367 -5.781 -7.047 1.00 0.00 H new ATOM 260 N CYS A 18 1.732 -4.871 -7.258 1.00 0.00 N ATOM 261 CA CYS A 18 2.491 -3.770 -6.650 1.00 0.00 C ATOM 262 C CYS A 18 3.884 -3.884 -7.273 1.00 0.00 C ATOM 263 O CYS A 18 4.931 -3.821 -6.629 1.00 0.00 O ATOM 264 CB CYS A 18 2.500 -3.999 -5.138 1.00 0.00 C ATOM 265 SG CYS A 18 0.831 -4.195 -4.413 1.00 0.00 S ATOM 0 H CYS A 18 2.113 -5.774 -6.977 1.00 0.00 H new ATOM 0 HA CYS A 18 2.082 -2.774 -6.821 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.089 -4.889 -4.918 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.000 -3.159 -4.655 1.00 0.00 H new ATOM 271 N SER A 19 3.874 -3.951 -8.601 1.00 0.00 N ATOM 272 CA SER A 19 5.020 -4.079 -9.514 1.00 0.00 C ATOM 273 C SER A 19 6.280 -3.256 -9.242 1.00 0.00 C ATOM 274 O SER A 19 7.351 -3.834 -9.056 1.00 0.00 O ATOM 275 CB SER A 19 4.552 -3.742 -10.932 1.00 0.00 C ATOM 276 OG SER A 19 3.334 -4.423 -11.241 1.00 0.00 O ATOM 0 H SER A 19 2.994 -3.915 -9.115 1.00 0.00 H new ATOM 0 HA SER A 19 5.338 -5.110 -9.358 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.406 -2.666 -11.025 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.323 -4.022 -11.650 1.00 0.00 H new ATOM 0 HG SER A 19 3.236 -5.201 -10.654 1.00 0.00 H new ATOM 282 N GLY A 20 6.108 -1.940 -9.160 1.00 0.00 N ATOM 283 CA GLY A 20 7.201 -0.986 -8.913 1.00 0.00 C ATOM 284 C GLY A 20 7.593 -0.716 -7.459 1.00 0.00 C ATOM 285 O GLY A 20 8.434 0.146 -7.212 1.00 0.00 O ATOM 0 H GLY A 20 5.197 -1.494 -9.264 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.086 -1.346 -9.438 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.926 -0.035 -9.368 1.00 0.00 H new ATOM 289 N ALA A 21 6.944 -1.404 -6.524 1.00 0.00 N ATOM 290 CA ALA A 21 7.178 -1.270 -5.079 1.00 0.00 C ATOM 291 C ALA A 21 8.525 -1.764 -4.547 1.00 0.00 C ATOM 292 O ALA A 21 9.202 -2.615 -5.121 1.00 0.00 O ATOM 293 CB ALA A 21 6.094 -2.059 -4.342 1.00 0.00 C ATOM 0 H ALA A 21 6.222 -2.088 -6.750 1.00 0.00 H new ATOM 0 HA ALA A 21 7.163 -0.195 -4.901 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.249 -1.973 -3.267 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.114 -1.659 -4.600 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.146 -3.108 -4.633 1.00 0.00 H new ATOM 299 N TRP A 22 8.739 -1.300 -3.319 1.00 0.00 N ATOM 300 CA TRP A 22 9.904 -1.566 -2.461 1.00 0.00 C ATOM 301 C TRP A 22 9.460 -1.780 -1.012 1.00 0.00 C ATOM 302 O TRP A 22 9.911 -2.712 -0.348 1.00 0.00 O ATOM 303 CB TRP A 22 10.971 -0.474 -2.566 1.00 0.00 C ATOM 304 CG TRP A 22 10.498 0.945 -2.243 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.842 1.751 -3.071 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.639 1.613 -1.032 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.545 2.890 -2.453 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.996 2.833 -1.202 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.145 1.272 0.217 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.782 3.675 -0.117 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.996 2.148 1.287 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.268 3.322 1.137 1.00 0.00 C ATOM 0 H TRP A 22 8.063 -0.688 -2.861 1.00 0.00 H new ATOM 0 HA TRP A 22 10.372 -2.483 -2.819 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.791 -0.726 -1.894 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.375 -0.482 -3.578 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.588 1.516 -4.094 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.052 3.679 -2.870 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.653 0.329 0.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.240 4.600 -0.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.449 1.915 2.239 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.081 3.957 1.990 1.00 0.00 H new ATOM 323 N PHE A 23 8.410 -1.067 -0.615 1.00 0.00 N ATOM 324 CA PHE A 23 7.816 -1.118 0.729 1.00 0.00 C ATOM 325 C PHE A 23 6.435 -1.776 0.702 1.00 0.00 C ATOM 326 O PHE A 23 6.160 -2.713 1.450 1.00 0.00 O ATOM 327 CB PHE A 23 7.720 0.320 1.240 1.00 0.00 C ATOM 328 CG PHE A 23 7.607 0.380 2.764 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.528 -0.298 3.553 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.481 0.953 3.346 1.00 0.00 C ATOM 331 CE1 PHE A 23 8.311 -0.434 4.919 1.00 0.00 C ATOM 332 CE2 PHE A 23 6.265 0.812 4.711 1.00 0.00 C ATOM 333 CZ PHE A 23 7.195 0.151 5.506 1.00 0.00 C ATOM 0 H PHE A 23 7.929 -0.415 -1.235 1.00 0.00 H new ATOM 0 HA PHE A 23 8.438 -1.721 1.391 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.600 0.878 0.919 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.853 0.807 0.793 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.415 -0.720 3.104 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.778 1.505 2.740 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.009 -0.994 5.524 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.369 1.218 5.157 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.051 0.092 6.575 1.00 0.00 H new ATOM 343 N CYS A 24 5.581 -1.299 -0.199 1.00 0.00 N ATOM 344 CA CYS A 24 4.206 -1.779 -0.401 1.00 0.00 C ATOM 345 C CYS A 24 4.103 -2.933 -1.400 1.00 0.00 C ATOM 346 O CYS A 24 3.092 -3.135 -2.071 1.00 0.00 O ATOM 347 CB CYS A 24 3.284 -0.592 -0.690 1.00 0.00 C ATOM 348 SG CYS A 24 3.583 0.828 0.425 1.00 0.00 S ATOM 0 H CYS A 24 5.830 -0.541 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 24 3.857 -2.236 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.424 -0.273 -1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.247 -0.912 -0.593 1.00 0.00 H new ATOM 354 N GLN A 25 5.009 -3.881 -1.186 1.00 0.00 N ATOM 355 CA GLN A 25 5.140 -5.096 -2.002 1.00 0.00 C ATOM 356 C GLN A 25 4.112 -6.207 -1.769 1.00 0.00 C ATOM 357 O GLN A 25 4.258 -7.299 -2.316 1.00 0.00 O ATOM 358 CB GLN A 25 6.560 -5.639 -1.829 1.00 0.00 C ATOM 359 CG GLN A 25 7.553 -5.216 -2.913 1.00 0.00 C ATOM 360 CD GLN A 25 7.174 -5.730 -4.304 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.400 -6.667 -4.493 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.687 -5.053 -5.327 1.00 0.00 N ATOM 0 H GLN A 25 5.689 -3.831 -0.427 1.00 0.00 H new ATOM 0 HA GLN A 25 4.931 -4.780 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.942 -5.313 -0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.515 -6.728 -1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.614 -4.128 -2.938 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.545 -5.585 -2.653 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.328 -4.278 -5.156 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.440 -5.309 -6.283 1.00 0.00 H new ATOM 371 N ALA A 26 3.062 -5.922 -1.004 1.00 0.00 N ATOM 372 CA ALA A 26 1.992 -6.880 -0.693 1.00 0.00 C ATOM 373 C ALA A 26 0.600 -6.246 -0.728 1.00 0.00 C ATOM 374 O ALA A 26 0.366 -5.177 -0.168 1.00 0.00 O ATOM 375 CB ALA A 26 2.184 -7.456 0.711 1.00 0.00 C ATOM 0 H ALA A 26 2.924 -5.008 -0.574 1.00 0.00 H new ATOM 0 HA ALA A 26 2.055 -7.653 -1.459 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.384 -8.164 0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.145 -7.967 0.766 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.160 -6.648 1.442 1.00 0.00 H new ATOM 381 N CYS A 27 -0.304 -6.865 -1.484 1.00 0.00 N ATOM 382 CA CYS A 27 -1.679 -6.353 -1.575 1.00 0.00 C ATOM 383 C CYS A 27 -2.489 -7.139 -0.544 1.00 0.00 C ATOM 384 O CYS A 27 -3.078 -8.177 -0.844 1.00 0.00 O ATOM 385 CB CYS A 27 -2.109 -6.444 -3.041 1.00 0.00 C ATOM 386 SG CYS A 27 -3.398 -5.199 -3.415 1.00 0.00 S ATOM 0 H CYS A 27 -0.121 -7.704 -2.034 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.821 -5.302 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.246 -6.288 -3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.489 -7.443 -3.252 1.00 0.00 H new ATOM 392 N TRP A 28 -2.814 -6.416 0.524 1.00 0.00 N ATOM 393 CA TRP A 28 -3.553 -6.890 1.703 1.00 0.00 C ATOM 394 C TRP A 28 -5.027 -7.253 1.512 1.00 0.00 C ATOM 395 O TRP A 28 -5.602 -7.033 0.446 1.00 0.00 O ATOM 396 CB TRP A 28 -3.595 -5.800 2.776 1.00 0.00 C ATOM 397 CG TRP A 28 -2.264 -5.277 3.321 1.00 0.00 C ATOM 398 CD1 TRP A 28 -1.124 -5.169 2.645 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.976 -5.060 4.664 1.00 0.00 C ATOM 400 NE1 TRP A 28 -0.119 -4.998 3.500 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.595 -4.927 4.740 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.724 -5.109 5.834 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.049 -4.902 5.971 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -2.083 -5.067 7.067 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.697 -5.003 7.140 1.00 0.00 C ATOM 0 H TRP A 28 -2.558 -5.432 0.600 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.000 -7.794 1.959 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.146 -4.952 2.369 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.174 -6.182 3.617 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.029 -5.213 1.570 1.00 0.00 H new ATOM 0 HE1 TRP A 28 0.866 -4.932 3.244 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.801 -5.180 5.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.124 -4.805 6.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.667 -5.084 7.975 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.202 -5.032 8.099 1.00 0.00 H new ATOM 416 N ASN A 29 -5.418 -8.221 2.336 1.00 0.00 N ATOM 417 CA ASN A 29 -6.794 -8.738 2.351 1.00 0.00 C ATOM 418 C ASN A 29 -7.927 -7.783 2.731 1.00 0.00 C ATOM 419 O ASN A 29 -8.761 -7.445 1.892 1.00 0.00 O ATOM 420 CB ASN A 29 -6.918 -10.183 2.840 1.00 0.00 C ATOM 421 CG ASN A 29 -6.461 -11.131 1.729 1.00 0.00 C ATOM 422 OD1 ASN A 29 -6.499 -10.836 0.536 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.830 -12.239 2.105 1.00 0.00 N ATOM 0 H ASN A 29 -4.799 -8.671 3.010 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.013 -8.799 1.285 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.311 -10.331 3.733 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.950 -10.399 3.117 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.384 -12.834 1.407 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.792 -12.494 3.092 1.00 0.00 H new ATOM 430 N SER A 30 -7.781 -7.167 3.901 1.00 0.00 N ATOM 431 CA SER A 30 -8.761 -6.211 4.437 1.00 0.00 C ATOM 432 C SER A 30 -8.840 -4.946 3.578 1.00 0.00 C ATOM 433 O SER A 30 -9.933 -4.533 3.193 1.00 0.00 O ATOM 434 CB SER A 30 -8.375 -5.804 5.860 1.00 0.00 C ATOM 435 OG SER A 30 -7.022 -5.342 5.867 1.00 0.00 O ATOM 0 H SER A 30 -6.977 -7.314 4.511 1.00 0.00 H new ATOM 0 HA SER A 30 -9.732 -6.706 4.432 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.041 -5.020 6.220 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.486 -6.652 6.536 1.00 0.00 H new ATOM 0 HG SER A 30 -6.771 -5.078 6.777 1.00 0.00 H new ATOM 441 N ALA A 31 -7.679 -4.427 3.191 1.00 0.00 N ATOM 442 CA ALA A 31 -7.571 -3.220 2.360 1.00 0.00 C ATOM 443 C ALA A 31 -7.683 -3.448 0.850 1.00 0.00 C ATOM 444 O ALA A 31 -8.446 -2.724 0.213 1.00 0.00 O ATOM 445 CB ALA A 31 -6.248 -2.521 2.679 1.00 0.00 C ATOM 0 H ALA A 31 -6.777 -4.831 3.444 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.433 -2.604 2.615 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.155 -1.623 2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.226 -2.247 3.734 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.419 -3.195 2.462 1.00 0.00 H new ATOM 451 N ARG A 32 -7.192 -4.583 0.362 1.00 0.00 N ATOM 452 CA ARG A 32 -7.194 -4.964 -1.059 1.00 0.00 C ATOM 453 C ARG A 32 -6.430 -3.941 -1.902 1.00 0.00 C ATOM 454 O ARG A 32 -6.551 -3.859 -3.124 1.00 0.00 O ATOM 455 CB ARG A 32 -8.606 -5.170 -1.612 1.00 0.00 C ATOM 456 CG ARG A 32 -9.266 -6.405 -0.997 1.00 0.00 C ATOM 457 CD ARG A 32 -10.708 -6.132 -0.565 1.00 0.00 C ATOM 458 NE ARG A 32 -10.766 -5.081 0.463 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.478 -3.948 0.396 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.343 -3.743 -0.607 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.439 -3.060 1.397 1.00 0.00 N ATOM 0 H ARG A 32 -6.766 -5.291 0.960 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.683 -5.925 -1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.213 -4.289 -1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.563 -5.279 -2.696 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.253 -7.220 -1.720 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.686 -6.734 -0.135 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.299 -5.831 -1.430 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.154 -7.048 -0.178 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.212 -5.229 1.306 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.464 -4.453 -1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.880 -2.877 -0.648 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.864 -3.243 2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.984 -2.200 1.337 1.00 0.00 H new ATOM 475 N THR A 33 -5.439 -3.354 -1.238 1.00 0.00 N ATOM 476 CA THR A 33 -4.578 -2.325 -1.841 1.00 0.00 C ATOM 477 C THR A 33 -3.127 -2.541 -1.406 1.00 0.00 C ATOM 478 O THR A 33 -2.835 -3.322 -0.501 1.00 0.00 O ATOM 479 CB THR A 33 -5.056 -0.927 -1.446 1.00 0.00 C ATOM 480 OG1 THR A 33 -5.035 -0.820 -0.020 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.449 -0.586 -1.981 1.00 0.00 C ATOM 0 H THR A 33 -5.205 -3.573 -0.270 1.00 0.00 H new ATOM 0 HA THR A 33 -4.635 -2.409 -2.926 1.00 0.00 H new ATOM 0 HB THR A 33 -4.375 -0.207 -1.901 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.892 0.115 0.236 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.725 0.420 -1.663 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.442 -0.633 -3.070 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.174 -1.301 -1.591 1.00 0.00 H new ATOM 489 N CYS A 34 -2.268 -2.081 -2.310 1.00 0.00 N ATOM 490 CA CYS A 34 -0.810 -2.160 -2.131 1.00 0.00 C ATOM 491 C CYS A 34 -0.403 -1.483 -0.822 1.00 0.00 C ATOM 492 O CYS A 34 -0.461 -0.270 -0.627 1.00 0.00 O ATOM 493 CB CYS A 34 -0.061 -1.514 -3.298 1.00 0.00 C ATOM 494 SG CYS A 34 -0.132 -2.455 -4.866 1.00 0.00 S ATOM 0 H CYS A 34 -2.554 -1.644 -3.186 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.540 -3.215 -2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.471 -0.518 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.984 -1.385 -3.015 1.00 0.00 H new ATOM 500 N GLY A 35 0.024 -2.382 0.062 1.00 0.00 N ATOM 501 CA GLY A 35 0.479 -2.061 1.423 1.00 0.00 C ATOM 502 C GLY A 35 1.816 -2.745 1.712 1.00 0.00 C ATOM 503 O GLY A 35 2.266 -3.565 0.912 1.00 0.00 O ATOM 0 H GLY A 35 0.066 -3.379 -0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.584 -0.982 1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.267 -2.385 2.149 1.00 0.00 H new ATOM 507 N PRO A 36 2.381 -2.524 2.896 1.00 0.00 N ATOM 508 CA PRO A 36 3.675 -3.126 3.246 1.00 0.00 C ATOM 509 C PRO A 36 3.643 -4.651 3.127 1.00 0.00 C ATOM 510 O PRO A 36 2.668 -5.265 3.558 1.00 0.00 O ATOM 511 CB PRO A 36 3.987 -2.579 4.641 1.00 0.00 C ATOM 512 CG PRO A 36 2.605 -2.426 5.279 1.00 0.00 C ATOM 513 CD PRO A 36 1.687 -2.070 4.109 1.00 0.00 C ATOM 0 HA PRO A 36 4.479 -2.861 2.560 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.618 -3.263 5.209 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.514 -1.626 4.590 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.288 -3.347 5.767 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.602 -1.645 6.039 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.718 -2.559 4.210 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.500 -0.997 4.073 1.00 0.00 H new ATOM 521 N TYR A 37 4.844 -5.205 2.988 1.00 0.00 N ATOM 522 CA TYR A 37 5.026 -6.655 2.828 1.00 0.00 C ATOM 523 C TYR A 37 4.687 -7.651 3.938 1.00 0.00 C ATOM 524 O TYR A 37 4.470 -8.828 3.651 1.00 0.00 O ATOM 525 CB TYR A 37 6.479 -6.875 2.403 1.00 0.00 C ATOM 526 CG TYR A 37 6.623 -8.166 1.596 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.887 -8.253 0.420 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.148 -9.321 2.164 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.648 -9.487 -0.174 1.00 0.00 C ATOM 530 CE2 TYR A 37 6.907 -10.560 1.580 1.00 0.00 C ATOM 531 CZ TYR A 37 6.176 -10.637 0.400 1.00 0.00 C ATOM 532 OH TYR A 37 6.114 -11.793 -0.313 1.00 0.00 O ATOM 0 H TYR A 37 5.714 -4.673 2.982 1.00 0.00 H new ATOM 0 HA TYR A 37 4.245 -6.902 2.109 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.819 -6.029 1.806 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.117 -6.920 3.285 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.498 -7.355 -0.036 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.745 -9.256 3.062 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.056 -9.551 -1.075 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.287 -11.460 2.042 1.00 0.00 H new ATOM 0 HH TYR A 37 6.520 -12.519 0.205 1.00 0.00 H new