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 42:sc= 0.284 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 39:sc= 0.322 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 -9.271 -0.195 -0.558 1.00 0.00 C HETATM 2 O ACE A 127 -8.612 -0.278 -1.598 1.00 0.00 O HETATM 3 CH3 ACE A 127 -9.809 -1.456 0.118 1.00 0.00 C HETATM 0 H1 ACE A 127 -9.402 -1.530 1.126 1.00 0.00 H new HETATM 0 H2 ACE A 127 -10.897 -1.406 0.169 1.00 0.00 H new HETATM 0 H3 ACE A 127 -9.513 -2.332 -0.458 1.00 0.00 H new ATOM 7 N ALA A 128 -9.549 0.964 0.064 1.00 0.00 N ATOM 8 CA ALA A 128 -9.100 2.284 -0.449 1.00 0.00 C ATOM 9 C ALA A 128 -7.642 2.564 0.007 1.00 0.00 C ATOM 10 O ALA A 128 -7.370 2.720 1.203 1.00 0.00 O ATOM 11 CB ALA A 128 -10.064 3.372 0.063 1.00 0.00 C ATOM 0 H ALA A 128 -10.086 1.020 0.929 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.112 2.287 -1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.744 4.346 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.072 3.162 -0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.059 3.379 1.153 1.00 0.00 H new ATOM 17 N CYS A 129 -6.717 2.601 -0.968 1.00 0.00 N ATOM 18 CA CYS A 129 -5.265 2.735 -0.698 1.00 0.00 C ATOM 19 C CYS A 129 -4.749 4.189 -0.870 1.00 0.00 C ATOM 20 O CYS A 129 -5.159 4.920 -1.780 1.00 0.00 O ATOM 21 CB CYS A 129 -4.509 1.791 -1.655 1.00 0.00 C ATOM 22 SG CYS A 129 -2.790 1.647 -1.131 1.00 0.00 S ATOM 0 H CYS A 129 -6.947 2.540 -1.960 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.086 2.468 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -4.981 0.809 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.558 2.175 -2.674 1.00 0.00 H new ATOM 27 N LYS A 130 -3.796 4.566 0.001 1.00 0.00 N ATOM 28 CA LYS A 130 -3.082 5.869 -0.076 1.00 0.00 C ATOM 29 C LYS A 130 -1.950 5.859 -1.155 1.00 0.00 C ATOM 30 O LYS A 130 -1.436 4.802 -1.543 1.00 0.00 O ATOM 31 CB LYS A 130 -2.535 6.231 1.337 1.00 0.00 C ATOM 32 CG LYS A 130 -1.436 5.317 1.937 1.00 0.00 C ATOM 33 CD LYS A 130 -0.881 5.840 3.277 1.00 0.00 C ATOM 34 CE LYS A 130 0.273 4.999 3.854 1.00 0.00 C ATOM 35 NZ LYS A 130 -0.166 3.705 4.411 1.00 0.00 N ATOM 0 H LYS A 130 -3.494 3.982 0.780 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.786 6.638 -0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.141 7.247 1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -3.376 6.244 2.030 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -1.844 4.317 2.085 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.618 5.225 1.223 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -0.535 6.864 3.139 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.691 5.872 4.005 1.00 0.00 H new ATOM 0 HE2 LYS A 130 1.008 4.818 3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 130 0.774 5.571 4.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.657 3.189 4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -0.846 3.871 5.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -0.619 3.141 3.664 1.00 0.00 H new ATOM 49 N SER A 131 -1.551 7.064 -1.606 1.00 0.00 N ATOM 50 CA SER A 131 -0.441 7.236 -2.583 1.00 0.00 C ATOM 51 C SER A 131 0.908 7.356 -1.817 1.00 0.00 C ATOM 52 O SER A 131 1.316 8.442 -1.390 1.00 0.00 O ATOM 53 CB SER A 131 -0.725 8.446 -3.507 1.00 0.00 C ATOM 54 OG SER A 131 -0.885 9.665 -2.785 1.00 0.00 O ATOM 0 H SER A 131 -1.979 7.942 -1.311 1.00 0.00 H new ATOM 0 HA SER A 131 -0.368 6.363 -3.232 1.00 0.00 H new ATOM 0 HB2 SER A 131 0.094 8.555 -4.218 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.627 8.251 -4.087 1.00 0.00 H new ATOM 0 HG SER A 131 -0.213 9.715 -2.074 1.00 0.00 H new ATOM 60 N THR A 132 1.568 6.200 -1.626 1.00 0.00 N ATOM 61 CA THR A 132 2.847 6.100 -0.878 1.00 0.00 C ATOM 62 C THR A 132 3.651 4.987 -1.602 1.00 0.00 C ATOM 63 O THR A 132 3.403 3.796 -1.389 1.00 0.00 O ATOM 64 CB THR A 132 2.577 5.804 0.632 1.00 0.00 C ATOM 65 OG1 THR A 132 1.831 6.871 1.211 1.00 0.00 O ATOM 66 CG2 THR A 132 3.845 5.641 1.486 1.00 0.00 C ATOM 0 H THR A 132 1.235 5.305 -1.984 1.00 0.00 H new ATOM 0 HA THR A 132 3.418 7.028 -0.874 1.00 0.00 H new ATOM 0 HB THR A 132 2.038 4.857 0.637 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.664 6.678 2.157 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.564 5.438 2.519 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.438 4.811 1.102 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.433 6.558 1.443 1.00 0.00 H new ATOM 74 N GLN A 133 4.609 5.388 -2.459 1.00 0.00 N ATOM 75 CA GLN A 133 5.476 4.434 -3.207 1.00 0.00 C ATOM 76 C GLN A 133 6.886 4.467 -2.553 1.00 0.00 C ATOM 77 O GLN A 133 7.748 5.267 -2.934 1.00 0.00 O ATOM 78 CB GLN A 133 5.507 4.793 -4.720 1.00 0.00 C ATOM 79 CG GLN A 133 4.158 4.586 -5.452 1.00 0.00 C ATOM 80 CD GLN A 133 4.226 4.933 -6.948 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.101 6.093 -7.340 1.00 0.00 O ATOM 82 NE2 GLN A 133 4.421 3.946 -7.810 1.00 0.00 N ATOM 0 H GLN A 133 4.809 6.368 -2.657 1.00 0.00 H new ATOM 0 HA GLN A 133 5.083 3.419 -3.150 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.810 5.835 -4.828 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.269 4.187 -5.210 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.846 3.548 -5.339 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.395 5.202 -4.976 1.00 0.00 H new ATOM 0 HE21 GLN A 133 4.523 2.988 -7.474 1.00 0.00 H new ATOM 0 HE22 GLN A 133 4.469 4.144 -8.809 1.00 0.00 H new ATOM 91 N ASP A 134 7.081 3.613 -1.528 1.00 0.00 N ATOM 92 CA ASP A 134 8.337 3.566 -0.723 1.00 0.00 C ATOM 93 C ASP A 134 8.821 2.090 -0.499 1.00 0.00 C ATOM 94 O ASP A 134 7.981 1.181 -0.491 1.00 0.00 O ATOM 95 CB ASP A 134 8.101 4.251 0.657 1.00 0.00 C ATOM 96 CG ASP A 134 8.010 5.784 0.592 1.00 0.00 C ATOM 97 OD1 ASP A 134 6.900 6.316 0.371 1.00 0.00 O ATOM 98 OD2 ASP A 134 9.050 6.459 0.753 1.00 0.00 O ATOM 0 H ASP A 134 6.380 2.935 -1.229 1.00 0.00 H new ATOM 0 HA ASP A 134 9.112 4.097 -1.276 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.180 3.862 1.091 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.912 3.975 1.331 1.00 0.00 H new ATOM 103 N PRO A 135 10.136 1.790 -0.246 1.00 0.00 N ATOM 104 CA PRO A 135 10.614 0.422 0.120 1.00 0.00 C ATOM 105 C PRO A 135 9.951 -0.275 1.352 1.00 0.00 C ATOM 106 O PRO A 135 9.694 -1.481 1.292 1.00 0.00 O ATOM 107 CB PRO A 135 12.130 0.624 0.325 1.00 0.00 C ATOM 108 CG PRO A 135 12.490 1.855 -0.504 1.00 0.00 C ATOM 109 CD PRO A 135 11.251 2.745 -0.408 1.00 0.00 C ATOM 0 HA PRO A 135 10.336 -0.278 -0.668 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.367 0.776 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.691 -0.250 -0.005 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.373 2.357 -0.109 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.710 1.589 -1.538 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.316 3.430 0.438 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.127 3.355 -1.303 1.00 0.00 H new ATOM 117 N MET A 136 9.652 0.477 2.434 1.00 0.00 N ATOM 118 CA MET A 136 8.916 -0.050 3.621 1.00 0.00 C ATOM 119 C MET A 136 7.363 -0.211 3.435 1.00 0.00 C ATOM 120 O MET A 136 6.743 -0.914 4.240 1.00 0.00 O ATOM 121 CB MET A 136 9.268 0.896 4.807 1.00 0.00 C ATOM 122 CG MET A 136 8.879 0.404 6.213 1.00 0.00 C ATOM 123 SD MET A 136 9.682 -1.175 6.569 1.00 0.00 S ATOM 124 CE MET A 136 9.006 -1.533 8.202 1.00 0.00 C ATOM 0 H MET A 136 9.909 1.461 2.516 1.00 0.00 H new ATOM 0 HA MET A 136 9.237 -1.076 3.803 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.343 1.076 4.793 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.782 1.856 4.634 1.00 0.00 H new ATOM 0 HG2 MET A 136 9.170 1.144 6.958 1.00 0.00 H new ATOM 0 HG3 MET A 136 7.797 0.293 6.280 1.00 0.00 H new ATOM 0 HE1 MET A 136 9.407 -2.480 8.562 1.00 0.00 H new ATOM 0 HE2 MET A 136 9.282 -0.736 8.893 1.00 0.00 H new ATOM 0 HE3 MET A 136 7.920 -1.599 8.140 1.00 0.00 H new ATOM 134 N PHE A 137 6.741 0.386 2.394 1.00 0.00 N ATOM 135 CA PHE A 137 5.289 0.243 2.104 1.00 0.00 C ATOM 136 C PHE A 137 4.967 -1.185 1.563 1.00 0.00 C ATOM 137 O PHE A 137 5.636 -1.691 0.656 1.00 0.00 O ATOM 138 CB PHE A 137 4.890 1.352 1.087 1.00 0.00 C ATOM 139 CG PHE A 137 3.404 1.391 0.681 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.463 2.061 1.471 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.985 0.754 -0.495 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.127 2.109 1.079 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.649 0.803 -0.882 1.00 0.00 C ATOM 144 CZ PHE A 137 0.725 1.487 -0.099 1.00 0.00 C ATOM 0 H PHE A 137 7.230 0.983 1.727 1.00 0.00 H new ATOM 0 HA PHE A 137 4.706 0.364 3.017 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.156 2.320 1.512 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.489 1.224 0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.773 2.542 2.387 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.702 0.223 -1.104 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.403 2.629 1.689 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.330 0.311 -1.789 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.309 1.536 -0.407 1.00 0.00 H new ATOM 154 N THR A 138 3.906 -1.786 2.128 1.00 0.00 N ATOM 155 CA THR A 138 3.422 -3.135 1.733 1.00 0.00 C ATOM 156 C THR A 138 1.992 -2.978 1.110 1.00 0.00 C ATOM 157 O THR A 138 1.060 -2.675 1.865 1.00 0.00 O ATOM 158 CB THR A 138 3.419 -4.131 2.937 1.00 0.00 C ATOM 159 OG1 THR A 138 2.689 -3.609 4.046 1.00 0.00 O ATOM 160 CG2 THR A 138 4.829 -4.504 3.432 1.00 0.00 C ATOM 0 H THR A 138 3.355 -1.357 2.871 1.00 0.00 H new ATOM 0 HA THR A 138 4.101 -3.562 0.996 1.00 0.00 H new ATOM 0 HB THR A 138 2.940 -5.030 2.549 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.895 -3.135 3.721 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.749 -5.198 4.269 1.00 0.00 H new ATOM 0 HG22 THR A 138 5.386 -4.975 2.622 1.00 0.00 H new ATOM 0 HG23 THR A 138 5.351 -3.604 3.756 1.00 0.00 H new ATOM 168 N PRO A 139 1.747 -3.195 -0.220 1.00 0.00 N ATOM 169 CA PRO A 139 0.379 -3.150 -0.822 1.00 0.00 C ATOM 170 C PRO A 139 -0.734 -4.096 -0.268 1.00 0.00 C ATOM 171 O PRO A 139 -1.917 -3.777 -0.416 1.00 0.00 O ATOM 172 CB PRO A 139 0.653 -3.432 -2.312 1.00 0.00 C ATOM 173 CG PRO A 139 2.088 -2.966 -2.550 1.00 0.00 C ATOM 174 CD PRO A 139 2.806 -3.301 -1.244 1.00 0.00 C ATOM 0 HA PRO A 139 -0.068 -2.187 -0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.540 -4.492 -2.539 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.047 -2.893 -2.950 1.00 0.00 H new ATOM 0 HG2 PRO A 139 2.540 -3.481 -3.398 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.130 -1.899 -2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.238 -4.302 -1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.623 -2.607 -1.048 1.00 0.00 H new ATOM 182 N LYS A 140 -0.367 -5.233 0.359 1.00 0.00 N ATOM 183 CA LYS A 140 -1.326 -6.165 1.018 1.00 0.00 C ATOM 184 C LYS A 140 -1.860 -5.515 2.330 1.00 0.00 C ATOM 185 O LYS A 140 -1.088 -5.190 3.240 1.00 0.00 O ATOM 186 CB LYS A 140 -0.646 -7.526 1.328 1.00 0.00 C ATOM 187 CG LYS A 140 -0.279 -8.370 0.086 1.00 0.00 C ATOM 188 CD LYS A 140 0.373 -9.719 0.444 1.00 0.00 C ATOM 189 CE LYS A 140 0.751 -10.538 -0.804 1.00 0.00 C ATOM 190 NZ LYS A 140 1.372 -11.823 -0.438 1.00 0.00 N ATOM 0 H LYS A 140 0.604 -5.538 0.427 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.160 -6.352 0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.261 -7.339 1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.311 -8.111 1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.179 -8.553 -0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 140 0.403 -7.800 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 140 1.266 -9.540 1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.313 -10.299 1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -0.140 -10.721 -1.404 1.00 0.00 H new ATOM 0 HE3 LYS A 140 1.440 -9.963 -1.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 1.614 -12.350 -1.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 2.236 -11.646 0.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 0.705 -12.381 0.132 1.00 0.00 H new ATOM 204 N GLY A 141 -3.185 -5.311 2.378 1.00 0.00 N ATOM 205 CA GLY A 141 -3.851 -4.527 3.454 1.00 0.00 C ATOM 206 C GLY A 141 -4.197 -3.054 3.085 1.00 0.00 C ATOM 207 O GLY A 141 -5.158 -2.516 3.642 1.00 0.00 O ATOM 0 H GLY A 141 -3.831 -5.679 1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.770 -5.039 3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.204 -4.522 4.331 1.00 0.00 H new ATOM 211 N CYS A 142 -3.455 -2.419 2.153 1.00 0.00 N ATOM 212 CA CYS A 142 -3.764 -1.066 1.618 1.00 0.00 C ATOM 213 C CYS A 142 -4.761 -1.177 0.424 1.00 0.00 C ATOM 214 O CYS A 142 -5.868 -0.637 0.507 1.00 0.00 O ATOM 215 CB CYS A 142 -2.427 -0.376 1.255 1.00 0.00 C ATOM 216 SG CYS A 142 -2.681 1.364 0.854 1.00 0.00 S ATOM 0 H CYS A 142 -2.616 -2.831 1.744 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.265 -0.446 2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.732 -0.462 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.970 -0.885 0.406 1.00 0.00 H new ATOM 221 N ASP A 143 -4.380 -1.895 -0.656 1.00 0.00 N ATOM 222 CA ASP A 143 -5.252 -2.154 -1.836 1.00 0.00 C ATOM 223 C ASP A 143 -6.226 -3.339 -1.556 1.00 0.00 C ATOM 224 O ASP A 143 -7.441 -3.125 -1.588 1.00 0.00 O ATOM 225 CB ASP A 143 -4.382 -2.408 -3.103 1.00 0.00 C ATOM 226 CG ASP A 143 -3.564 -1.199 -3.583 1.00 0.00 C ATOM 227 OD1 ASP A 143 -4.101 -0.369 -4.350 1.00 0.00 O ATOM 228 OD2 ASP A 143 -2.383 -1.074 -3.188 1.00 0.00 O ATOM 0 H ASP A 143 -3.455 -2.316 -0.739 1.00 0.00 H new ATOM 0 HA ASP A 143 -5.864 -1.271 -2.022 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -3.698 -3.231 -2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -5.034 -2.731 -3.914 1.00 0.00 H new ATOM 233 N ASN A 144 -5.712 -4.562 -1.294 1.00 0.00 N ATOM 234 CA ASN A 144 -6.549 -5.750 -0.982 1.00 0.00 C ATOM 235 C ASN A 144 -5.970 -6.378 0.302 1.00 0.00 C ATOM 236 O ASN A 144 -6.543 -6.142 1.390 1.00 0.00 O ATOM 237 CB ASN A 144 -6.589 -6.751 -2.171 1.00 0.00 C ATOM 238 CG ASN A 144 -7.394 -6.273 -3.397 1.00 0.00 C ATOM 239 OD1 ASN A 144 -8.624 -6.235 -3.377 1.00 0.00 O ATOM 240 ND2 ASN A 144 -6.726 -5.897 -4.477 1.00 0.00 N ATOM 241 OXT ASN A 144 -4.943 -7.095 0.242 1.00 0.00 O ATOM 0 H ASN A 144 -4.711 -4.756 -1.292 1.00 0.00 H new ATOM 0 HA ASN A 144 -7.588 -5.463 -0.820 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -5.566 -6.960 -2.485 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -7.013 -7.692 -1.821 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -7.231 -5.572 -5.302 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -5.707 -5.932 -4.484 1.00 0.00 H new TER 248 ASN A 144