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 47:sc= 0.289 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 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 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=-0.095) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -8.716 -0.303 -1.232 1.00 0.00 C HETATM 2 O ACE A 127 -7.982 -0.157 -2.212 1.00 0.00 O HETATM 3 CH3 ACE A 127 -9.148 -1.704 -0.795 1.00 0.00 C HETATM 0 H1 ACE A 127 -8.805 -1.889 0.223 1.00 0.00 H new HETATM 0 H2 ACE A 127 -10.235 -1.777 -0.831 1.00 0.00 H new HETATM 0 H3 ACE A 127 -8.712 -2.445 -1.465 1.00 0.00 H new ATOM 7 N ALA A 128 -9.166 0.711 -0.474 1.00 0.00 N ATOM 8 CA ALA A 128 -8.827 2.133 -0.740 1.00 0.00 C ATOM 9 C ALA A 128 -7.470 2.485 -0.073 1.00 0.00 C ATOM 10 O ALA A 128 -7.356 2.500 1.159 1.00 0.00 O ATOM 11 CB ALA A 128 -9.964 3.026 -0.208 1.00 0.00 C ATOM 0 H ALA A 128 -9.771 0.578 0.336 1.00 0.00 H new ATOM 0 HA ALA A 128 -8.723 2.302 -1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.724 4.072 -0.399 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.895 2.769 -0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.078 2.869 0.865 1.00 0.00 H new ATOM 17 N CYS A 129 -6.449 2.740 -0.910 1.00 0.00 N ATOM 18 CA CYS A 129 -5.057 2.963 -0.444 1.00 0.00 C ATOM 19 C CYS A 129 -4.621 4.450 -0.517 1.00 0.00 C ATOM 20 O CYS A 129 -4.978 5.188 -1.442 1.00 0.00 O ATOM 21 CB CYS A 129 -4.116 2.108 -1.321 1.00 0.00 C ATOM 22 SG CYS A 129 -2.500 1.965 -0.532 1.00 0.00 S ATOM 0 H CYS A 129 -6.558 2.798 -1.923 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.004 2.675 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -4.546 1.118 -1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.010 2.563 -2.306 1.00 0.00 H new ATOM 27 N LYS A 130 -3.780 4.846 0.454 1.00 0.00 N ATOM 28 CA LYS A 130 -3.078 6.160 0.442 1.00 0.00 C ATOM 29 C LYS A 130 -1.813 6.085 -0.470 1.00 0.00 C ATOM 30 O LYS A 130 -1.223 5.014 -0.662 1.00 0.00 O ATOM 31 CB LYS A 130 -2.667 6.553 1.892 1.00 0.00 C ATOM 32 CG LYS A 130 -3.809 6.889 2.883 1.00 0.00 C ATOM 33 CD LYS A 130 -4.697 8.107 2.543 1.00 0.00 C ATOM 34 CE LYS A 130 -3.958 9.461 2.530 1.00 0.00 C ATOM 35 NZ LYS A 130 -4.882 10.577 2.260 1.00 0.00 N ATOM 0 H LYS A 130 -3.562 4.274 1.270 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.753 6.918 0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.085 5.733 2.312 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.005 7.417 1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.453 6.013 2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -3.367 7.056 3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -5.151 7.947 1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -5.510 8.160 3.267 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -3.467 9.618 3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -3.176 9.443 1.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -4.353 11.473 2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -5.332 10.439 1.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -5.614 10.608 2.998 1.00 0.00 H new ATOM 49 N SER A 131 -1.390 7.245 -1.013 1.00 0.00 N ATOM 50 CA SER A 131 -0.199 7.338 -1.902 1.00 0.00 C ATOM 51 C SER A 131 1.119 7.225 -1.078 1.00 0.00 C ATOM 52 O SER A 131 1.604 8.198 -0.489 1.00 0.00 O ATOM 53 CB SER A 131 -0.272 8.639 -2.738 1.00 0.00 C ATOM 54 OG SER A 131 -0.301 9.812 -1.928 1.00 0.00 O ATOM 0 H SER A 131 -1.855 8.139 -0.854 1.00 0.00 H new ATOM 0 HA SER A 131 -0.197 6.499 -2.598 1.00 0.00 H new ATOM 0 HB2 SER A 131 0.588 8.685 -3.407 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.163 8.613 -3.365 1.00 0.00 H new ATOM 0 HG SER A 131 0.389 9.748 -1.235 1.00 0.00 H new ATOM 60 N THR A 132 1.655 5.993 -1.029 1.00 0.00 N ATOM 61 CA THR A 132 2.867 5.651 -0.243 1.00 0.00 C ATOM 62 C THR A 132 3.668 4.662 -1.134 1.00 0.00 C ATOM 63 O THR A 132 3.380 3.461 -1.159 1.00 0.00 O ATOM 64 CB THR A 132 2.460 5.062 1.147 1.00 0.00 C ATOM 65 OG1 THR A 132 1.684 6.012 1.873 1.00 0.00 O ATOM 66 CG2 THR A 132 3.654 4.690 2.043 1.00 0.00 C ATOM 0 H THR A 132 1.262 5.198 -1.534 1.00 0.00 H new ATOM 0 HA THR A 132 3.487 6.516 -0.007 1.00 0.00 H new ATOM 0 HB THR A 132 1.903 4.154 0.917 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.432 5.634 2.741 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.288 4.289 2.988 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.265 3.939 1.542 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.256 5.578 2.234 1.00 0.00 H new ATOM 74 N GLN A 133 4.663 5.190 -1.871 1.00 0.00 N ATOM 75 CA GLN A 133 5.536 4.373 -2.761 1.00 0.00 C ATOM 76 C GLN A 133 6.946 4.331 -2.109 1.00 0.00 C ATOM 77 O GLN A 133 7.798 5.187 -2.371 1.00 0.00 O ATOM 78 CB GLN A 133 5.554 4.959 -4.201 1.00 0.00 C ATOM 79 CG GLN A 133 4.204 4.849 -4.951 1.00 0.00 C ATOM 80 CD GLN A 133 4.268 5.394 -6.387 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.670 4.695 -7.318 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.875 6.641 -6.601 1.00 0.00 N ATOM 0 H GLN A 133 4.890 6.184 -1.873 1.00 0.00 H new ATOM 0 HA GLN A 133 5.158 3.356 -2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.843 6.009 -4.150 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.321 4.445 -4.780 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.894 3.804 -4.978 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.441 5.394 -4.395 1.00 0.00 H new ATOM 0 HE21 GLN A 133 3.544 7.212 -5.823 1.00 0.00 H new ATOM 0 HE22 GLN A 133 3.904 7.030 -7.543 1.00 0.00 H new ATOM 91 N ASP A 134 7.150 3.344 -1.215 1.00 0.00 N ATOM 92 CA ASP A 134 8.400 3.203 -0.414 1.00 0.00 C ATOM 93 C ASP A 134 8.934 1.729 -0.440 1.00 0.00 C ATOM 94 O ASP A 134 8.128 0.806 -0.612 1.00 0.00 O ATOM 95 CB ASP A 134 8.125 3.629 1.060 1.00 0.00 C ATOM 96 CG ASP A 134 7.922 5.139 1.258 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.919 5.859 1.488 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.767 5.611 1.175 1.00 0.00 O ATOM 0 H ASP A 134 6.459 2.619 -1.022 1.00 0.00 H new ATOM 0 HA ASP A 134 9.160 3.848 -0.856 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.238 3.106 1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.959 3.303 1.681 1.00 0.00 H new ATOM 103 N PRO A 135 10.254 1.433 -0.212 1.00 0.00 N ATOM 104 CA PRO A 135 10.771 0.038 -0.065 1.00 0.00 C ATOM 105 C PRO A 135 10.091 -0.868 1.014 1.00 0.00 C ATOM 106 O PRO A 135 9.846 -2.047 0.741 1.00 0.00 O ATOM 107 CB PRO A 135 12.271 0.251 0.225 1.00 0.00 C ATOM 108 CG PRO A 135 12.610 1.615 -0.373 1.00 0.00 C ATOM 109 CD PRO A 135 11.336 2.437 -0.173 1.00 0.00 C ATOM 0 HA PRO A 135 10.549 -0.532 -0.967 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.471 0.231 1.296 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.874 -0.537 -0.226 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.462 2.071 0.132 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.871 1.534 -1.428 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.351 2.971 0.777 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.216 3.184 -0.957 1.00 0.00 H new ATOM 117 N MET A 136 9.768 -0.316 2.204 1.00 0.00 N ATOM 118 CA MET A 136 9.023 -1.046 3.274 1.00 0.00 C ATOM 119 C MET A 136 7.465 -1.134 3.092 1.00 0.00 C ATOM 120 O MET A 136 6.819 -1.809 3.901 1.00 0.00 O ATOM 121 CB MET A 136 9.355 -0.381 4.643 1.00 0.00 C ATOM 122 CG MET A 136 10.816 -0.495 5.118 1.00 0.00 C ATOM 123 SD MET A 136 11.280 -2.231 5.297 1.00 0.00 S ATOM 124 CE MET A 136 13.018 -2.066 5.750 1.00 0.00 C ATOM 0 H MET A 136 10.011 0.642 2.457 1.00 0.00 H new ATOM 0 HA MET A 136 9.360 -2.081 3.218 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.096 0.676 4.582 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.712 -0.823 5.404 1.00 0.00 H new ATOM 0 HG2 MET A 136 11.478 -0.006 4.403 1.00 0.00 H new ATOM 0 HG3 MET A 136 10.938 0.022 6.070 1.00 0.00 H new ATOM 0 HE1 MET A 136 13.451 -3.055 5.897 1.00 0.00 H new ATOM 0 HE2 MET A 136 13.554 -1.549 4.954 1.00 0.00 H new ATOM 0 HE3 MET A 136 13.100 -1.493 6.674 1.00 0.00 H new ATOM 134 N PHE A 137 6.855 -0.513 2.055 1.00 0.00 N ATOM 135 CA PHE A 137 5.391 -0.581 1.796 1.00 0.00 C ATOM 136 C PHE A 137 4.983 -1.990 1.263 1.00 0.00 C ATOM 137 O PHE A 137 5.586 -2.520 0.323 1.00 0.00 O ATOM 138 CB PHE A 137 5.014 0.548 0.789 1.00 0.00 C ATOM 139 CG PHE A 137 3.522 0.633 0.408 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.584 1.158 1.303 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.087 0.134 -0.826 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.232 1.181 0.970 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.735 0.159 -1.157 1.00 0.00 C ATOM 144 CZ PHE A 137 0.810 0.680 -0.259 1.00 0.00 C ATOM 0 H PHE A 137 7.361 0.050 1.372 1.00 0.00 H new ATOM 0 HA PHE A 137 4.842 -0.429 2.725 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.317 1.505 1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.595 0.406 -0.122 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.910 1.547 2.256 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.804 -0.272 -1.524 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.511 1.587 1.664 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.405 -0.226 -2.111 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.239 0.696 -0.515 1.00 0.00 H new ATOM 154 N THR A 138 3.923 -2.546 1.875 1.00 0.00 N ATOM 155 CA THR A 138 3.345 -3.858 1.487 1.00 0.00 C ATOM 156 C THR A 138 1.900 -3.577 0.944 1.00 0.00 C ATOM 157 O THR A 138 1.039 -3.215 1.756 1.00 0.00 O ATOM 158 CB THR A 138 3.366 -4.831 2.706 1.00 0.00 C ATOM 159 OG1 THR A 138 4.704 -4.999 3.170 1.00 0.00 O ATOM 160 CG2 THR A 138 2.828 -6.238 2.385 1.00 0.00 C ATOM 0 H THR A 138 3.437 -2.103 2.655 1.00 0.00 H new ATOM 0 HA THR A 138 3.926 -4.349 0.706 1.00 0.00 H new ATOM 0 HB THR A 138 2.719 -4.373 3.454 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.710 -5.610 3.936 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.874 -6.858 3.280 1.00 0.00 H new ATOM 0 HG22 THR A 138 1.794 -6.164 2.047 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.435 -6.689 1.600 1.00 0.00 H new ATOM 168 N PRO A 139 1.567 -3.757 -0.372 1.00 0.00 N ATOM 169 CA PRO A 139 0.179 -3.584 -0.901 1.00 0.00 C ATOM 170 C PRO A 139 -0.993 -4.428 -0.304 1.00 0.00 C ATOM 171 O PRO A 139 -2.151 -4.038 -0.461 1.00 0.00 O ATOM 172 CB PRO A 139 0.351 -3.891 -2.402 1.00 0.00 C ATOM 173 CG PRO A 139 1.808 -3.563 -2.718 1.00 0.00 C ATOM 174 CD PRO A 139 2.558 -3.958 -1.448 1.00 0.00 C ATOM 0 HA PRO A 139 -0.159 -2.586 -0.623 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.128 -4.936 -2.617 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.327 -3.289 -3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 139 2.165 -4.122 -3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 139 1.939 -2.505 -2.946 1.00 0.00 H new ATOM 0 HD2 PRO A 139 2.897 -4.993 -1.490 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.442 -3.339 -1.297 1.00 0.00 H new ATOM 182 N LYS A 140 -0.703 -5.560 0.368 1.00 0.00 N ATOM 183 CA LYS A 140 -1.723 -6.428 1.018 1.00 0.00 C ATOM 184 C LYS A 140 -2.301 -5.722 2.280 1.00 0.00 C ATOM 185 O LYS A 140 -1.582 -5.472 3.254 1.00 0.00 O ATOM 186 CB LYS A 140 -1.095 -7.798 1.394 1.00 0.00 C ATOM 187 CG LYS A 140 -0.717 -8.696 0.190 1.00 0.00 C ATOM 188 CD LYS A 140 -0.026 -10.025 0.566 1.00 0.00 C ATOM 189 CE LYS A 140 1.406 -9.921 1.136 1.00 0.00 C ATOM 190 NZ LYS A 140 2.395 -9.439 0.153 1.00 0.00 N ATOM 0 H LYS A 140 0.250 -5.906 0.480 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.540 -6.604 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.200 -7.619 1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.797 -8.341 2.027 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.621 -8.920 -0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -0.058 -8.134 -0.472 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.649 -10.537 1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.005 -10.656 -0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.400 -9.248 1.994 1.00 0.00 H new ATOM 0 HE3 LYS A 140 1.716 -10.900 1.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 3.333 -9.392 0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 2.428 -10.092 -0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 2.122 -8.492 -0.178 1.00 0.00 H new ATOM 204 N GLY A 141 -3.601 -5.388 2.218 1.00 0.00 N ATOM 205 CA GLY A 141 -4.294 -4.599 3.271 1.00 0.00 C ATOM 206 C GLY A 141 -4.517 -3.093 2.956 1.00 0.00 C ATOM 207 O GLY A 141 -5.481 -2.524 3.476 1.00 0.00 O ATOM 0 H GLY A 141 -4.207 -5.653 1.441 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -5.264 -5.058 3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.718 -4.676 4.193 1.00 0.00 H new ATOM 211 N CYS A 142 -3.672 -2.457 2.116 1.00 0.00 N ATOM 212 CA CYS A 142 -3.857 -1.051 1.661 1.00 0.00 C ATOM 213 C CYS A 142 -4.600 -1.066 0.294 1.00 0.00 C ATOM 214 O CYS A 142 -5.755 -0.638 0.227 1.00 0.00 O ATOM 215 CB CYS A 142 -2.483 -0.336 1.641 1.00 0.00 C ATOM 216 SG CYS A 142 -2.687 1.443 1.398 1.00 0.00 S ATOM 0 H CYS A 142 -2.838 -2.901 1.730 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.481 -0.476 2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.958 -0.521 2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.865 -0.748 0.843 1.00 0.00 H new ATOM 221 N ASP A 143 -3.952 -1.582 -0.772 1.00 0.00 N ATOM 222 CA ASP A 143 -4.569 -1.766 -2.118 1.00 0.00 C ATOM 223 C ASP A 143 -5.556 -2.975 -2.192 1.00 0.00 C ATOM 224 O ASP A 143 -6.605 -2.845 -2.828 1.00 0.00 O ATOM 225 CB ASP A 143 -3.451 -1.931 -3.188 1.00 0.00 C ATOM 226 CG ASP A 143 -2.545 -0.702 -3.379 1.00 0.00 C ATOM 227 OD1 ASP A 143 -2.939 0.235 -4.108 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.440 -0.671 -2.793 1.00 0.00 O ATOM 0 H ASP A 143 -2.980 -1.887 -0.730 1.00 0.00 H new ATOM 0 HA ASP A 143 -5.160 -0.872 -2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.829 -2.783 -2.913 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -3.917 -2.172 -4.144 1.00 0.00 H new ATOM 233 N ASN A 144 -5.233 -4.128 -1.564 1.00 0.00 N ATOM 234 CA ASN A 144 -6.100 -5.335 -1.563 1.00 0.00 C ATOM 235 C ASN A 144 -7.168 -5.204 -0.451 1.00 0.00 C ATOM 236 O ASN A 144 -6.815 -5.110 0.749 1.00 0.00 O ATOM 237 CB ASN A 144 -5.254 -6.623 -1.359 1.00 0.00 C ATOM 238 CG ASN A 144 -4.217 -6.933 -2.460 1.00 0.00 C ATOM 239 OD1 ASN A 144 -3.066 -6.501 -2.394 1.00 0.00 O ATOM 240 ND2 ASN A 144 -4.599 -7.677 -3.487 1.00 0.00 N ATOM 241 OXT ASN A 144 -8.374 -5.189 -0.784 1.00 0.00 O ATOM 0 H ASN A 144 -4.365 -4.251 -1.043 1.00 0.00 H new ATOM 0 HA ASN A 144 -6.598 -5.413 -2.530 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -4.730 -6.543 -0.406 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.934 -7.471 -1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -3.938 -7.896 -4.232 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -5.555 -8.031 -3.533 1.00 0.00 H new TER 248 ASN A 144