USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 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= 0.297 USER MOD Single : A 132 THR OG1 : rot -74:sc= 0.162 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 136 MET CE :methyl 177:sc= 0 (180deg=-0.0117) USER MOD Single : A 138 THR OG1 : rot 180:sc= 0 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 -8.706 -0.709 2.785 1.00 0.00 C HETATM 2 O ACE A 127 -7.678 -1.288 2.425 1.00 0.00 O HETATM 3 CH3 ACE A 127 -9.528 -1.251 3.953 1.00 0.00 C HETATM 0 H1 ACE A 127 -9.581 -0.499 4.740 1.00 0.00 H new HETATM 0 H2 ACE A 127 -10.535 -1.489 3.610 1.00 0.00 H new HETATM 0 H3 ACE A 127 -9.055 -2.152 4.343 1.00 0.00 H new ATOM 7 N ALA A 128 -9.177 0.413 2.215 1.00 0.00 N ATOM 8 CA ALA A 128 -8.521 1.060 1.050 1.00 0.00 C ATOM 9 C ALA A 128 -7.427 2.062 1.518 1.00 0.00 C ATOM 10 O ALA A 128 -7.703 3.214 1.869 1.00 0.00 O ATOM 11 CB ALA A 128 -9.606 1.746 0.197 1.00 0.00 C ATOM 0 H ALA A 128 -10.014 0.898 2.539 1.00 0.00 H new ATOM 0 HA ALA A 128 -8.014 0.311 0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.142 2.227 -0.664 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.324 1.001 -0.147 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.121 2.496 0.798 1.00 0.00 H new ATOM 17 N CYS A 129 -6.177 1.573 1.517 1.00 0.00 N ATOM 18 CA CYS A 129 -4.965 2.351 1.888 1.00 0.00 C ATOM 19 C CYS A 129 -4.259 2.825 0.583 1.00 0.00 C ATOM 20 O CYS A 129 -4.151 2.085 -0.402 1.00 0.00 O ATOM 21 CB CYS A 129 -4.103 1.462 2.829 1.00 0.00 C ATOM 22 SG CYS A 129 -2.322 1.676 2.629 1.00 0.00 S ATOM 0 H CYS A 129 -5.967 0.610 1.255 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.187 3.262 2.444 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -4.370 1.683 3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.354 0.416 2.651 1.00 0.00 H new ATOM 27 N LYS A 130 -3.774 4.080 0.597 1.00 0.00 N ATOM 28 CA LYS A 130 -3.185 4.749 -0.599 1.00 0.00 C ATOM 29 C LYS A 130 -1.845 4.132 -1.111 1.00 0.00 C ATOM 30 O LYS A 130 -1.085 3.523 -0.352 1.00 0.00 O ATOM 31 CB LYS A 130 -3.019 6.269 -0.300 1.00 0.00 C ATOM 32 CG LYS A 130 -2.016 6.688 0.809 1.00 0.00 C ATOM 33 CD LYS A 130 -1.665 8.192 0.829 1.00 0.00 C ATOM 34 CE LYS A 130 -2.819 9.173 1.117 1.00 0.00 C ATOM 35 NZ LYS A 130 -3.337 9.078 2.495 1.00 0.00 N ATOM 0 H LYS A 130 -3.775 4.666 1.432 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.886 4.587 -1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.718 6.761 -1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -3.998 6.666 -0.032 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -2.432 6.413 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -1.097 6.116 0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -0.890 8.350 1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.231 8.452 -0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -2.475 10.191 0.935 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -3.632 8.982 0.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -4.110 9.762 2.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.694 8.116 2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -2.573 9.288 3.168 1.00 0.00 H new ATOM 49 N SER A 131 -1.567 4.343 -2.413 1.00 0.00 N ATOM 50 CA SER A 131 -0.319 3.872 -3.067 1.00 0.00 C ATOM 51 C SER A 131 0.821 4.907 -2.845 1.00 0.00 C ATOM 52 O SER A 131 0.843 5.984 -3.451 1.00 0.00 O ATOM 53 CB SER A 131 -0.576 3.598 -4.571 1.00 0.00 C ATOM 54 OG SER A 131 -1.023 4.756 -5.272 1.00 0.00 O ATOM 0 H SER A 131 -2.195 4.842 -3.043 1.00 0.00 H new ATOM 0 HA SER A 131 -0.001 2.932 -2.615 1.00 0.00 H new ATOM 0 HB2 SER A 131 0.341 3.231 -5.031 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.321 2.808 -4.670 1.00 0.00 H new ATOM 0 HG SER A 131 -0.558 5.547 -4.928 1.00 0.00 H new ATOM 60 N THR A 132 1.752 4.555 -1.944 1.00 0.00 N ATOM 61 CA THR A 132 2.940 5.390 -1.621 1.00 0.00 C ATOM 62 C THR A 132 4.106 4.384 -1.409 1.00 0.00 C ATOM 63 O THR A 132 4.301 3.862 -0.309 1.00 0.00 O ATOM 64 CB THR A 132 2.647 6.373 -0.440 1.00 0.00 C ATOM 65 OG1 THR A 132 3.815 7.146 -0.187 1.00 0.00 O ATOM 66 CG2 THR A 132 2.190 5.765 0.904 1.00 0.00 C ATOM 0 H THR A 132 1.710 3.685 -1.414 1.00 0.00 H new ATOM 0 HA THR A 132 3.219 6.077 -2.420 1.00 0.00 H new ATOM 0 HB THR A 132 1.791 6.949 -0.792 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.483 6.590 0.266 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.025 6.564 1.627 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.263 5.211 0.756 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.960 5.090 1.278 1.00 0.00 H new ATOM 74 N GLN A 133 4.873 4.107 -2.484 1.00 0.00 N ATOM 75 CA GLN A 133 5.905 3.032 -2.487 1.00 0.00 C ATOM 76 C GLN A 133 7.205 3.499 -1.770 1.00 0.00 C ATOM 77 O GLN A 133 8.001 4.280 -2.300 1.00 0.00 O ATOM 78 CB GLN A 133 6.189 2.562 -3.940 1.00 0.00 C ATOM 79 CG GLN A 133 5.008 1.801 -4.594 1.00 0.00 C ATOM 80 CD GLN A 133 5.330 1.272 -6.000 1.00 0.00 C ATOM 81 OE1 GLN A 133 5.895 0.191 -6.162 1.00 0.00 O ATOM 82 NE2 GLN A 133 4.977 2.012 -7.041 1.00 0.00 N ATOM 0 H GLN A 133 4.802 4.611 -3.368 1.00 0.00 H new ATOM 0 HA GLN A 133 5.519 2.180 -1.927 1.00 0.00 H new ATOM 0 HB2 GLN A 133 6.432 3.431 -4.552 1.00 0.00 H new ATOM 0 HB3 GLN A 133 7.068 1.917 -3.938 1.00 0.00 H new ATOM 0 HG2 GLN A 133 4.725 0.965 -3.955 1.00 0.00 H new ATOM 0 HG3 GLN A 133 4.145 2.464 -4.652 1.00 0.00 H new ATOM 0 HE21 GLN A 133 4.509 2.907 -6.896 1.00 0.00 H new ATOM 0 HE22 GLN A 133 5.173 1.687 -7.988 1.00 0.00 H new ATOM 91 N ASP A 134 7.358 3.002 -0.533 1.00 0.00 N ATOM 92 CA ASP A 134 8.504 3.303 0.370 1.00 0.00 C ATOM 93 C ASP A 134 9.201 1.968 0.829 1.00 0.00 C ATOM 94 O ASP A 134 8.598 0.894 0.690 1.00 0.00 O ATOM 95 CB ASP A 134 7.972 4.093 1.604 1.00 0.00 C ATOM 96 CG ASP A 134 7.476 5.516 1.298 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.316 6.428 1.135 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.245 5.721 1.216 1.00 0.00 O ATOM 0 H ASP A 134 6.680 2.365 -0.114 1.00 0.00 H new ATOM 0 HA ASP A 134 9.244 3.905 -0.158 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.155 3.528 2.054 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.766 4.153 2.348 1.00 0.00 H new ATOM 103 N PRO A 135 10.438 1.953 1.421 1.00 0.00 N ATOM 104 CA PRO A 135 11.075 0.711 1.960 1.00 0.00 C ATOM 105 C PRO A 135 10.265 -0.128 3.001 1.00 0.00 C ATOM 106 O PRO A 135 10.252 -1.358 2.900 1.00 0.00 O ATOM 107 CB PRO A 135 12.410 1.231 2.532 1.00 0.00 C ATOM 108 CG PRO A 135 12.719 2.498 1.737 1.00 0.00 C ATOM 109 CD PRO A 135 11.346 3.117 1.474 1.00 0.00 C ATOM 0 HA PRO A 135 11.167 -0.029 1.165 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.325 1.445 3.597 1.00 0.00 H new ATOM 0 HB3 PRO A 135 13.202 0.491 2.418 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.361 3.176 2.300 1.00 0.00 H new ATOM 0 HG3 PRO A 135 13.238 2.268 0.806 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.062 3.810 2.266 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.332 3.678 0.539 1.00 0.00 H new ATOM 117 N MET A 136 9.574 0.527 3.957 1.00 0.00 N ATOM 118 CA MET A 136 8.647 -0.152 4.913 1.00 0.00 C ATOM 119 C MET A 136 7.217 -0.481 4.348 1.00 0.00 C ATOM 120 O MET A 136 6.494 -1.253 4.986 1.00 0.00 O ATOM 121 CB MET A 136 8.510 0.732 6.187 1.00 0.00 C ATOM 122 CG MET A 136 9.742 0.800 7.116 1.00 0.00 C ATOM 123 SD MET A 136 11.169 1.605 6.344 1.00 0.00 S ATOM 124 CE MET A 136 10.696 3.348 6.363 1.00 0.00 C ATOM 0 H MET A 136 9.636 1.536 4.095 1.00 0.00 H new ATOM 0 HA MET A 136 9.097 -1.121 5.128 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.263 1.746 5.873 1.00 0.00 H new ATOM 0 HB3 MET A 136 7.665 0.364 6.768 1.00 0.00 H new ATOM 0 HG2 MET A 136 9.475 1.340 8.025 1.00 0.00 H new ATOM 0 HG3 MET A 136 10.020 -0.210 7.416 1.00 0.00 H new ATOM 0 HE1 MET A 136 11.512 3.951 5.965 1.00 0.00 H new ATOM 0 HE2 MET A 136 9.807 3.490 5.749 1.00 0.00 H new ATOM 0 HE3 MET A 136 10.484 3.656 7.387 1.00 0.00 H new ATOM 134 N PHE A 137 6.807 0.069 3.184 1.00 0.00 N ATOM 135 CA PHE A 137 5.468 -0.157 2.579 1.00 0.00 C ATOM 136 C PHE A 137 5.398 -1.529 1.845 1.00 0.00 C ATOM 137 O PHE A 137 6.313 -1.907 1.105 1.00 0.00 O ATOM 138 CB PHE A 137 5.196 1.022 1.601 1.00 0.00 C ATOM 139 CG PHE A 137 3.815 1.060 0.921 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.719 1.633 1.574 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.659 0.577 -0.385 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.488 1.725 0.929 1.00 0.00 C ATOM 143 CE2 PHE A 137 2.428 0.673 -1.027 1.00 0.00 C ATOM 144 CZ PHE A 137 1.344 1.242 -0.369 1.00 0.00 C ATOM 0 H PHE A 137 7.399 0.688 2.630 1.00 0.00 H new ATOM 0 HA PHE A 137 4.704 -0.189 3.356 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.330 1.955 2.149 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.957 0.998 0.821 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.828 2.005 2.582 1.00 0.00 H new ATOM 0 HD2 PHE A 137 4.498 0.128 -0.896 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.645 2.171 1.436 1.00 0.00 H new ATOM 0 HE2 PHE A 137 2.315 0.305 -2.036 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.387 1.310 -0.866 1.00 0.00 H new ATOM 154 N THR A 138 4.266 -2.227 2.042 1.00 0.00 N ATOM 155 CA THR A 138 3.968 -3.514 1.360 1.00 0.00 C ATOM 156 C THR A 138 2.698 -3.259 0.474 1.00 0.00 C ATOM 157 O THR A 138 1.608 -3.146 1.050 1.00 0.00 O ATOM 158 CB THR A 138 3.774 -4.652 2.410 1.00 0.00 C ATOM 159 OG1 THR A 138 4.942 -4.770 3.219 1.00 0.00 O ATOM 160 CG2 THR A 138 3.529 -6.034 1.778 1.00 0.00 C ATOM 0 H THR A 138 3.528 -1.922 2.676 1.00 0.00 H new ATOM 0 HA THR A 138 4.789 -3.849 0.725 1.00 0.00 H new ATOM 0 HB THR A 138 2.894 -4.370 2.989 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.813 -5.485 3.877 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.403 -6.777 2.565 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.629 -5.999 1.164 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.382 -6.306 1.156 1.00 0.00 H new ATOM 168 N PRO A 139 2.762 -3.184 -0.892 1.00 0.00 N ATOM 169 CA PRO A 139 1.563 -3.000 -1.766 1.00 0.00 C ATOM 170 C PRO A 139 0.387 -4.015 -1.624 1.00 0.00 C ATOM 171 O PRO A 139 -0.776 -3.599 -1.626 1.00 0.00 O ATOM 172 CB PRO A 139 2.166 -2.992 -3.186 1.00 0.00 C ATOM 173 CG PRO A 139 3.615 -2.540 -3.010 1.00 0.00 C ATOM 174 CD PRO A 139 4.024 -3.118 -1.656 1.00 0.00 C ATOM 0 HA PRO A 139 1.042 -2.088 -1.475 1.00 0.00 H new ATOM 0 HB2 PRO A 139 2.116 -3.982 -3.640 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.620 -2.313 -3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.250 -2.916 -3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.698 -1.453 -3.021 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.476 -4.104 -1.764 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.758 -2.484 -1.158 1.00 0.00 H new ATOM 182 N LYS A 140 0.698 -5.319 -1.485 1.00 0.00 N ATOM 183 CA LYS A 140 -0.305 -6.388 -1.235 1.00 0.00 C ATOM 184 C LYS A 140 -0.830 -6.273 0.229 1.00 0.00 C ATOM 185 O LYS A 140 -0.063 -6.403 1.190 1.00 0.00 O ATOM 186 CB LYS A 140 0.355 -7.765 -1.532 1.00 0.00 C ATOM 187 CG LYS A 140 -0.562 -9.008 -1.455 1.00 0.00 C ATOM 188 CD LYS A 140 -1.665 -9.073 -2.537 1.00 0.00 C ATOM 189 CE LYS A 140 -2.568 -10.320 -2.468 1.00 0.00 C ATOM 190 NZ LYS A 140 -1.880 -11.564 -2.867 1.00 0.00 N ATOM 0 H LYS A 140 1.655 -5.668 -1.542 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.169 -6.283 -1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.790 -7.725 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 140 1.178 -7.906 -0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 140 0.056 -9.902 -1.533 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.035 -9.032 -0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -2.290 -8.184 -2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -1.193 -9.038 -3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -2.944 -10.432 -1.451 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -3.434 -10.169 -3.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -2.541 -12.364 -2.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -1.544 -11.476 -3.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -1.070 -11.730 -2.237 1.00 0.00 H new ATOM 204 N GLY A 141 -2.138 -6.002 0.362 1.00 0.00 N ATOM 205 CA GLY A 141 -2.773 -5.690 1.670 1.00 0.00 C ATOM 206 C GLY A 141 -3.097 -4.189 1.917 1.00 0.00 C ATOM 207 O GLY A 141 -4.015 -3.911 2.694 1.00 0.00 O ATOM 0 H GLY A 141 -2.789 -5.991 -0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -3.698 -6.261 1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.114 -6.037 2.466 1.00 0.00 H new ATOM 211 N CYS A 142 -2.388 -3.234 1.273 1.00 0.00 N ATOM 212 CA CYS A 142 -2.690 -1.783 1.365 1.00 0.00 C ATOM 213 C CYS A 142 -3.828 -1.413 0.368 1.00 0.00 C ATOM 214 O CYS A 142 -4.954 -1.182 0.816 1.00 0.00 O ATOM 215 CB CYS A 142 -1.385 -0.972 1.166 1.00 0.00 C ATOM 216 SG CYS A 142 -1.738 0.786 0.932 1.00 0.00 S ATOM 0 H CYS A 142 -1.590 -3.445 0.674 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.066 -1.525 2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -0.736 -1.103 2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -0.844 -1.355 0.301 1.00 0.00 H new ATOM 221 N ASP A 143 -3.565 -1.387 -0.957 1.00 0.00 N ATOM 222 CA ASP A 143 -4.556 -0.943 -1.975 1.00 0.00 C ATOM 223 C ASP A 143 -5.618 -2.052 -2.222 1.00 0.00 C ATOM 224 O ASP A 143 -5.323 -3.108 -2.793 1.00 0.00 O ATOM 225 CB ASP A 143 -3.824 -0.557 -3.291 1.00 0.00 C ATOM 226 CG ASP A 143 -2.983 0.727 -3.188 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.529 1.827 -3.425 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.779 0.639 -2.857 1.00 0.00 O ATOM 0 H ASP A 143 -2.669 -1.670 -1.354 1.00 0.00 H new ATOM 0 HA ASP A 143 -5.080 -0.062 -1.604 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -3.175 -1.381 -3.588 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -4.563 -0.432 -4.082 1.00 0.00 H new ATOM 233 N ASN A 144 -6.849 -1.778 -1.754 1.00 0.00 N ATOM 234 CA ASN A 144 -7.995 -2.716 -1.843 1.00 0.00 C ATOM 235 C ASN A 144 -9.104 -2.023 -2.666 1.00 0.00 C ATOM 236 O ASN A 144 -9.340 -2.446 -3.820 1.00 0.00 O ATOM 237 CB ASN A 144 -8.433 -3.106 -0.404 1.00 0.00 C ATOM 238 CG ASN A 144 -9.483 -4.230 -0.324 1.00 0.00 C ATOM 239 OD1 ASN A 144 -9.193 -5.396 -0.592 1.00 0.00 O ATOM 240 ND2 ASN A 144 -10.714 -3.910 0.048 1.00 0.00 N ATOM 241 OXT ASN A 144 -9.743 -1.064 -2.172 1.00 0.00 O ATOM 0 H ASN A 144 -7.083 -0.895 -1.300 1.00 0.00 H new ATOM 0 HA ASN A 144 -7.740 -3.646 -2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -7.551 -3.413 0.157 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -8.833 -2.221 0.090 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -11.431 -4.633 0.114 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -10.945 -2.941 0.268 1.00 0.00 H new TER 248 ASN A 144