USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (3 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 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 38:sc= 0.287 USER MOD Single : A 132 THR OG1 : rot -79:sc= 0.279 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 40:sc= 0.321 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 144 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -9.155 -0.182 1.390 1.00 0.00 C HETATM 2 O ACE A 127 -8.618 -0.023 0.290 1.00 0.00 O HETATM 3 CH3 ACE A 127 -9.551 -1.585 1.852 1.00 0.00 C HETATM 0 H1 ACE A 127 -9.026 -1.825 2.777 1.00 0.00 H new HETATM 0 H2 ACE A 127 -10.627 -1.621 2.025 1.00 0.00 H new HETATM 0 H3 ACE A 127 -9.283 -2.310 1.084 1.00 0.00 H new ATOM 7 N ALA A 128 -9.414 0.817 2.252 1.00 0.00 N ATOM 8 CA ALA A 128 -9.100 2.240 1.960 1.00 0.00 C ATOM 9 C ALA A 128 -7.657 2.573 2.432 1.00 0.00 C ATOM 10 O ALA A 128 -7.407 2.810 3.619 1.00 0.00 O ATOM 11 CB ALA A 128 -10.154 3.130 2.649 1.00 0.00 C ATOM 0 H ALA A 128 -9.843 0.670 3.165 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.138 2.428 0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.936 4.178 2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.144 2.884 2.266 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.128 2.959 3.725 1.00 0.00 H new ATOM 17 N CYS A 129 -6.715 2.536 1.474 1.00 0.00 N ATOM 18 CA CYS A 129 -5.265 2.737 1.732 1.00 0.00 C ATOM 19 C CYS A 129 -4.650 3.667 0.654 1.00 0.00 C ATOM 20 O CYS A 129 -4.978 3.576 -0.536 1.00 0.00 O ATOM 21 CB CYS A 129 -4.598 1.347 1.721 1.00 0.00 C ATOM 22 SG CYS A 129 -2.833 1.434 2.065 1.00 0.00 S ATOM 0 H CYS A 129 -6.931 2.366 0.492 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.104 3.218 2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.080 0.709 2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.754 0.879 0.749 1.00 0.00 H new ATOM 27 N LYS A 130 -3.710 4.532 1.080 1.00 0.00 N ATOM 28 CA LYS A 130 -2.962 5.432 0.161 1.00 0.00 C ATOM 29 C LYS A 130 -1.868 4.624 -0.598 1.00 0.00 C ATOM 30 O LYS A 130 -1.064 3.919 0.020 1.00 0.00 O ATOM 31 CB LYS A 130 -2.342 6.592 0.988 1.00 0.00 C ATOM 32 CG LYS A 130 -1.663 7.693 0.140 1.00 0.00 C ATOM 33 CD LYS A 130 -1.000 8.800 0.985 1.00 0.00 C ATOM 34 CE LYS A 130 -0.226 9.849 0.161 1.00 0.00 C ATOM 35 NZ LYS A 130 -1.104 10.752 -0.608 1.00 0.00 N ATOM 0 H LYS A 130 -3.444 4.632 2.060 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.635 5.856 -0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.125 7.049 1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.607 6.177 1.678 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.909 7.234 -0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.406 8.145 -0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -1.770 9.307 1.566 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -0.316 8.337 1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 130 0.395 10.442 0.832 1.00 0.00 H new ATOM 0 HE3 LYS A 130 0.447 9.336 -0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -0.523 11.432 -1.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -1.679 10.195 -1.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -1.730 11.266 0.044 1.00 0.00 H new ATOM 49 N SER A 131 -1.839 4.767 -1.936 1.00 0.00 N ATOM 50 CA SER A 131 -0.835 4.093 -2.799 1.00 0.00 C ATOM 51 C SER A 131 0.467 4.942 -2.851 1.00 0.00 C ATOM 52 O SER A 131 0.579 5.915 -3.605 1.00 0.00 O ATOM 53 CB SER A 131 -1.433 3.818 -4.200 1.00 0.00 C ATOM 54 OG SER A 131 -1.863 5.009 -4.856 1.00 0.00 O ATOM 0 H SER A 131 -2.502 5.346 -2.451 1.00 0.00 H new ATOM 0 HA SER A 131 -0.570 3.124 -2.377 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.687 3.317 -4.817 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.278 3.136 -4.103 1.00 0.00 H new ATOM 0 HG SER A 131 -1.230 5.733 -4.668 1.00 0.00 H new ATOM 60 N THR A 132 1.430 4.559 -1.998 1.00 0.00 N ATOM 61 CA THR A 132 2.748 5.234 -1.887 1.00 0.00 C ATOM 62 C THR A 132 3.766 4.089 -1.629 1.00 0.00 C ATOM 63 O THR A 132 3.914 3.611 -0.501 1.00 0.00 O ATOM 64 CB THR A 132 2.723 6.387 -0.830 1.00 0.00 C ATOM 65 OG1 THR A 132 4.015 6.981 -0.772 1.00 0.00 O ATOM 66 CG2 THR A 132 2.308 6.030 0.614 1.00 0.00 C ATOM 0 H THR A 132 1.323 3.770 -1.360 1.00 0.00 H new ATOM 0 HA THR A 132 3.040 5.769 -2.790 1.00 0.00 H new ATOM 0 HB THR A 132 1.936 7.049 -1.191 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.610 6.417 -0.236 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.337 6.927 1.233 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.297 5.623 0.612 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.997 5.288 1.018 1.00 0.00 H new ATOM 74 N GLN A 133 4.453 3.646 -2.701 1.00 0.00 N ATOM 75 CA GLN A 133 5.347 2.455 -2.657 1.00 0.00 C ATOM 76 C GLN A 133 6.706 2.812 -1.988 1.00 0.00 C ATOM 77 O GLN A 133 7.576 3.453 -2.587 1.00 0.00 O ATOM 78 CB GLN A 133 5.554 1.881 -4.087 1.00 0.00 C ATOM 79 CG GLN A 133 4.273 1.297 -4.731 1.00 0.00 C ATOM 80 CD GLN A 133 4.522 0.664 -6.109 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.575 1.352 -7.128 1.00 0.00 O ATOM 82 NE2 GLN A 133 4.675 -0.651 -6.173 1.00 0.00 N ATOM 0 H GLN A 133 4.410 4.094 -3.617 1.00 0.00 H new ATOM 0 HA GLN A 133 4.872 1.684 -2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.942 2.671 -4.730 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.314 1.101 -4.046 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.849 0.546 -4.065 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.531 2.089 -4.831 1.00 0.00 H new ATOM 0 HE21 GLN A 133 4.629 -1.212 -5.322 1.00 0.00 H new ATOM 0 HE22 GLN A 133 4.839 -1.102 -7.073 1.00 0.00 H new ATOM 91 N ASP A 134 6.830 2.402 -0.716 1.00 0.00 N ATOM 92 CA ASP A 134 8.020 2.663 0.142 1.00 0.00 C ATOM 93 C ASP A 134 8.601 1.313 0.700 1.00 0.00 C ATOM 94 O ASP A 134 7.867 0.317 0.739 1.00 0.00 O ATOM 95 CB ASP A 134 7.609 3.594 1.322 1.00 0.00 C ATOM 96 CG ASP A 134 7.221 5.025 0.917 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.122 5.827 0.585 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.013 5.348 0.926 1.00 0.00 O ATOM 0 H ASP A 134 6.102 1.871 -0.238 1.00 0.00 H new ATOM 0 HA ASP A 134 8.791 3.149 -0.455 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.768 3.141 1.847 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.436 3.645 2.030 1.00 0.00 H new ATOM 103 N PRO A 135 9.876 1.217 1.195 1.00 0.00 N ATOM 104 CA PRO A 135 10.421 -0.025 1.824 1.00 0.00 C ATOM 105 C PRO A 135 9.624 -0.649 3.014 1.00 0.00 C ATOM 106 O PRO A 135 9.467 -1.873 3.053 1.00 0.00 O ATOM 107 CB PRO A 135 11.850 0.389 2.229 1.00 0.00 C ATOM 108 CG PRO A 135 12.223 1.525 1.278 1.00 0.00 C ATOM 109 CD PRO A 135 10.905 2.266 1.047 1.00 0.00 C ATOM 0 HA PRO A 135 10.360 -0.849 1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 135 11.885 0.718 3.268 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.544 -0.447 2.135 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.977 2.180 1.715 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.635 1.144 0.344 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.765 3.068 1.772 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.871 2.722 0.057 1.00 0.00 H new ATOM 117 N MET A 136 9.097 0.179 3.938 1.00 0.00 N ATOM 118 CA MET A 136 8.175 -0.286 5.019 1.00 0.00 C ATOM 119 C MET A 136 6.689 -0.519 4.568 1.00 0.00 C ATOM 120 O MET A 136 5.969 -1.247 5.259 1.00 0.00 O ATOM 121 CB MET A 136 8.203 0.736 6.190 1.00 0.00 C ATOM 122 CG MET A 136 9.534 0.824 6.959 1.00 0.00 C ATOM 123 SD MET A 136 9.370 2.029 8.291 1.00 0.00 S ATOM 124 CE MET A 136 11.035 1.984 8.982 1.00 0.00 C ATOM 0 H MET A 136 9.289 1.180 3.965 1.00 0.00 H new ATOM 0 HA MET A 136 8.546 -1.264 5.325 1.00 0.00 H new ATOM 0 HB2 MET A 136 7.966 1.723 5.794 1.00 0.00 H new ATOM 0 HB3 MET A 136 7.412 0.477 6.894 1.00 0.00 H new ATOM 0 HG2 MET A 136 9.798 -0.152 7.366 1.00 0.00 H new ATOM 0 HG3 MET A 136 10.339 1.117 6.285 1.00 0.00 H new ATOM 0 HE1 MET A 136 11.100 2.678 9.820 1.00 0.00 H new ATOM 0 HE2 MET A 136 11.258 0.975 9.328 1.00 0.00 H new ATOM 0 HE3 MET A 136 11.755 2.272 8.216 1.00 0.00 H new ATOM 134 N PHE A 137 6.235 0.070 3.441 1.00 0.00 N ATOM 135 CA PHE A 137 4.859 -0.112 2.908 1.00 0.00 C ATOM 136 C PHE A 137 4.774 -1.413 2.055 1.00 0.00 C ATOM 137 O PHE A 137 5.645 -1.693 1.223 1.00 0.00 O ATOM 138 CB PHE A 137 4.488 1.148 2.072 1.00 0.00 C ATOM 139 CG PHE A 137 3.044 1.191 1.534 1.00 0.00 C ATOM 140 CD1 PHE A 137 1.996 1.617 2.355 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.765 0.781 0.224 1.00 0.00 C ATOM 142 CE1 PHE A 137 0.688 1.625 1.876 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.458 0.798 -0.254 1.00 0.00 C ATOM 144 CZ PHE A 137 0.420 1.209 0.575 1.00 0.00 C ATOM 0 H PHE A 137 6.811 0.688 2.870 1.00 0.00 H new ATOM 0 HA PHE A 137 4.146 -0.221 3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.653 2.032 2.688 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.173 1.216 1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.201 1.941 3.365 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.568 0.450 -0.418 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.119 1.954 2.514 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.250 0.492 -1.269 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.596 1.205 0.209 1.00 0.00 H new ATOM 154 N THR A 138 3.680 -2.167 2.259 1.00 0.00 N ATOM 155 CA THR A 138 3.386 -3.408 1.495 1.00 0.00 C ATOM 156 C THR A 138 2.068 -3.166 0.682 1.00 0.00 C ATOM 157 O THR A 138 0.995 -3.189 1.297 1.00 0.00 O ATOM 158 CB THR A 138 3.278 -4.661 2.421 1.00 0.00 C ATOM 159 OG1 THR A 138 2.352 -4.448 3.486 1.00 0.00 O ATOM 160 CG2 THR A 138 4.623 -5.085 3.039 1.00 0.00 C ATOM 0 H THR A 138 2.971 -1.940 2.956 1.00 0.00 H new ATOM 0 HA THR A 138 4.210 -3.624 0.815 1.00 0.00 H new ATOM 0 HB THR A 138 2.931 -5.460 1.766 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.574 -3.956 3.150 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.473 -5.961 3.670 1.00 0.00 H new ATOM 0 HG22 THR A 138 5.329 -5.327 2.244 1.00 0.00 H new ATOM 0 HG23 THR A 138 5.021 -4.268 3.641 1.00 0.00 H new ATOM 168 N PRO A 139 2.071 -2.953 -0.672 1.00 0.00 N ATOM 169 CA PRO A 139 0.825 -2.814 -1.484 1.00 0.00 C ATOM 170 C PRO A 139 -0.198 -3.991 -1.432 1.00 0.00 C ATOM 171 O PRO A 139 -1.406 -3.748 -1.370 1.00 0.00 O ATOM 172 CB PRO A 139 1.358 -2.561 -2.910 1.00 0.00 C ATOM 173 CG PRO A 139 2.765 -1.998 -2.720 1.00 0.00 C ATOM 174 CD PRO A 139 3.289 -2.699 -1.467 1.00 0.00 C ATOM 0 HA PRO A 139 0.210 -2.012 -1.077 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.378 -3.483 -3.492 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.722 -1.858 -3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.396 -2.205 -3.584 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.746 -0.916 -2.591 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.807 -3.626 -1.714 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.998 -2.073 -0.925 1.00 0.00 H new ATOM 182 N LYS A 140 0.295 -5.245 -1.444 1.00 0.00 N ATOM 183 CA LYS A 140 -0.538 -6.466 -1.277 1.00 0.00 C ATOM 184 C LYS A 140 -0.955 -6.578 0.221 1.00 0.00 C ATOM 185 O LYS A 140 -0.110 -6.776 1.102 1.00 0.00 O ATOM 186 CB LYS A 140 0.234 -7.737 -1.733 1.00 0.00 C ATOM 187 CG LYS A 140 0.401 -7.957 -3.257 1.00 0.00 C ATOM 188 CD LYS A 140 1.464 -7.077 -3.955 1.00 0.00 C ATOM 189 CE LYS A 140 1.685 -7.384 -5.449 1.00 0.00 C ATOM 190 NZ LYS A 140 2.376 -8.667 -5.687 1.00 0.00 N ATOM 0 H LYS A 140 1.287 -5.447 -1.570 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.427 -6.389 -1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 140 1.227 -7.707 -1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.276 -8.608 -1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 140 0.655 -9.003 -3.428 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -0.561 -7.780 -3.737 1.00 0.00 H new ATOM 0 HD2 LYS A 140 1.172 -6.032 -3.854 1.00 0.00 H new ATOM 0 HD3 LYS A 140 2.413 -7.195 -3.431 1.00 0.00 H new ATOM 0 HE2 LYS A 140 0.720 -7.400 -5.956 1.00 0.00 H new ATOM 0 HE3 LYS A 140 2.267 -6.578 -5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 2.493 -8.814 -6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 3.310 -8.648 -5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 1.812 -9.444 -5.289 1.00 0.00 H new ATOM 204 N GLY A 141 -2.261 -6.411 0.477 1.00 0.00 N ATOM 205 CA GLY A 141 -2.820 -6.344 1.853 1.00 0.00 C ATOM 206 C GLY A 141 -3.236 -4.930 2.344 1.00 0.00 C ATOM 207 O GLY A 141 -4.135 -4.854 3.186 1.00 0.00 O ATOM 0 H GLY A 141 -2.965 -6.318 -0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -3.692 -6.997 1.903 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.080 -6.746 2.546 1.00 0.00 H new ATOM 211 N CYS A 142 -2.630 -3.833 1.835 1.00 0.00 N ATOM 212 CA CYS A 142 -3.049 -2.442 2.157 1.00 0.00 C ATOM 213 C CYS A 142 -3.986 -1.931 1.026 1.00 0.00 C ATOM 214 O CYS A 142 -5.181 -1.751 1.282 1.00 0.00 O ATOM 215 CB CYS A 142 -1.813 -1.546 2.420 1.00 0.00 C ATOM 216 SG CYS A 142 -2.313 -0.051 3.308 1.00 0.00 S ATOM 0 H CYS A 142 -1.840 -3.882 1.192 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.621 -2.409 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.073 -2.095 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.340 -1.277 1.475 1.00 0.00 H new ATOM 221 N ASP A 143 -3.472 -1.738 -0.212 1.00 0.00 N ATOM 222 CA ASP A 143 -4.275 -1.279 -1.379 1.00 0.00 C ATOM 223 C ASP A 143 -5.142 -2.456 -1.912 1.00 0.00 C ATOM 224 O ASP A 143 -4.631 -3.394 -2.535 1.00 0.00 O ATOM 225 CB ASP A 143 -3.347 -0.730 -2.503 1.00 0.00 C ATOM 226 CG ASP A 143 -2.497 0.500 -2.134 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.057 1.512 -1.657 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.263 0.455 -2.331 1.00 0.00 O ATOM 0 H ASP A 143 -2.489 -1.895 -0.434 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.932 -0.470 -1.060 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.676 -1.530 -2.816 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -3.964 -0.476 -3.365 1.00 0.00 H new ATOM 233 N ASN A 144 -6.452 -2.396 -1.611 1.00 0.00 N ATOM 234 CA ASN A 144 -7.425 -3.451 -1.983 1.00 0.00 C ATOM 235 C ASN A 144 -8.670 -2.743 -2.563 1.00 0.00 C ATOM 236 O ASN A 144 -8.858 -2.788 -3.800 1.00 0.00 O ATOM 237 CB ASN A 144 -7.712 -4.341 -0.741 1.00 0.00 C ATOM 238 CG ASN A 144 -8.572 -5.589 -1.022 1.00 0.00 C ATOM 239 OD1 ASN A 144 -8.111 -6.561 -1.619 1.00 0.00 O ATOM 240 ND2 ASN A 144 -9.828 -5.590 -0.599 1.00 0.00 N ATOM 241 OXT ASN A 144 -9.464 -2.147 -1.798 1.00 0.00 O ATOM 0 H ASN A 144 -6.870 -1.617 -1.103 1.00 0.00 H new ATOM 0 HA ASN A 144 -7.046 -4.129 -2.748 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -6.762 -4.661 -0.314 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -8.213 -3.735 0.014 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -10.422 -6.402 -0.767 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -10.200 -4.779 -0.105 1.00 0.00 H new TER 248 ASN A 144