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 40:sc= 0.318 USER MOD Single : A 132 THR OG1 : rot -53:sc= 0.204 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 41:sc= 0.306 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=-0.35) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -9.613 1.631 3.381 1.00 0.00 C HETATM 2 O ACE A 127 -9.457 1.139 2.261 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.075 0.761 4.549 1.00 0.00 C HETATM 0 H1 ACE A 127 -9.322 0.779 5.337 1.00 0.00 H new HETATM 0 H2 ACE A 127 -11.017 1.146 4.939 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.216 -0.264 4.206 1.00 0.00 H new ATOM 7 N ALA A 128 -9.399 2.924 3.672 1.00 0.00 N ATOM 8 CA ALA A 128 -8.938 3.914 2.664 1.00 0.00 C ATOM 9 C ALA A 128 -7.400 4.099 2.780 1.00 0.00 C ATOM 10 O ALA A 128 -6.908 4.889 3.594 1.00 0.00 O ATOM 11 CB ALA A 128 -9.705 5.235 2.881 1.00 0.00 C ATOM 0 H ALA A 128 -9.537 3.318 4.603 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.145 3.564 1.653 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.376 5.971 2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.774 5.058 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -9.507 5.610 3.885 1.00 0.00 H new ATOM 17 N CYS A 129 -6.656 3.334 1.960 1.00 0.00 N ATOM 18 CA CYS A 129 -5.172 3.341 1.963 1.00 0.00 C ATOM 19 C CYS A 129 -4.624 4.207 0.799 1.00 0.00 C ATOM 20 O CYS A 129 -5.075 4.109 -0.348 1.00 0.00 O ATOM 21 CB CYS A 129 -4.676 1.889 1.849 1.00 0.00 C ATOM 22 SG CYS A 129 -2.879 1.845 1.991 1.00 0.00 S ATOM 0 H CYS A 129 -7.060 2.694 1.277 1.00 0.00 H new ATOM 0 HA CYS A 129 -4.808 3.779 2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.127 1.278 2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.985 1.463 0.894 1.00 0.00 H new ATOM 27 N LYS A 130 -3.616 5.036 1.118 1.00 0.00 N ATOM 28 CA LYS A 130 -2.978 5.958 0.139 1.00 0.00 C ATOM 29 C LYS A 130 -1.925 5.211 -0.734 1.00 0.00 C ATOM 30 O LYS A 130 -1.246 4.286 -0.272 1.00 0.00 O ATOM 31 CB LYS A 130 -2.315 7.150 0.887 1.00 0.00 C ATOM 32 CG LYS A 130 -3.196 8.044 1.798 1.00 0.00 C ATOM 33 CD LYS A 130 -4.355 8.818 1.129 1.00 0.00 C ATOM 34 CE LYS A 130 -5.699 8.061 1.084 1.00 0.00 C ATOM 35 NZ LYS A 130 -6.767 8.890 0.499 1.00 0.00 N ATOM 0 H LYS A 130 -3.216 5.093 2.055 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.752 6.340 -0.526 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.509 6.747 1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.855 7.794 0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.619 7.414 2.580 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.546 8.769 2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -4.501 9.757 1.662 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -4.063 9.072 0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -5.584 7.148 0.499 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -5.982 7.760 2.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -7.656 8.351 0.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -6.893 9.749 1.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -6.507 9.156 -0.472 1.00 0.00 H new ATOM 49 N SER A 131 -1.796 5.646 -2.003 1.00 0.00 N ATOM 50 CA SER A 131 -0.872 5.022 -2.987 1.00 0.00 C ATOM 51 C SER A 131 0.591 5.519 -2.796 1.00 0.00 C ATOM 52 O SER A 131 1.001 6.558 -3.324 1.00 0.00 O ATOM 53 CB SER A 131 -1.414 5.267 -4.418 1.00 0.00 C ATOM 54 OG SER A 131 -1.496 6.653 -4.743 1.00 0.00 O ATOM 0 H SER A 131 -2.323 6.434 -2.379 1.00 0.00 H new ATOM 0 HA SER A 131 -0.834 3.946 -2.820 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.767 4.766 -5.138 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.402 4.817 -4.510 1.00 0.00 H new ATOM 0 HG SER A 131 -0.708 7.118 -4.393 1.00 0.00 H new ATOM 60 N THR A 132 1.357 4.744 -2.010 1.00 0.00 N ATOM 61 CA THR A 132 2.792 5.016 -1.730 1.00 0.00 C ATOM 62 C THR A 132 3.459 3.626 -1.500 1.00 0.00 C ATOM 63 O THR A 132 3.664 3.195 -0.363 1.00 0.00 O ATOM 64 CB THR A 132 2.957 6.068 -0.581 1.00 0.00 C ATOM 65 OG1 THR A 132 4.344 6.305 -0.369 1.00 0.00 O ATOM 66 CG2 THR A 132 2.325 5.735 0.789 1.00 0.00 C ATOM 0 H THR A 132 1.005 3.907 -1.546 1.00 0.00 H new ATOM 0 HA THR A 132 3.309 5.499 -2.559 1.00 0.00 H new ATOM 0 HB THR A 132 2.404 6.934 -0.944 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.804 5.451 -0.230 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.518 6.550 1.486 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.249 5.604 0.671 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.762 4.815 1.177 1.00 0.00 H new ATOM 74 N GLN A 133 3.797 2.926 -2.604 1.00 0.00 N ATOM 75 CA GLN A 133 4.302 1.525 -2.554 1.00 0.00 C ATOM 76 C GLN A 133 5.852 1.535 -2.431 1.00 0.00 C ATOM 77 O GLN A 133 6.584 1.707 -3.411 1.00 0.00 O ATOM 78 CB GLN A 133 3.790 0.736 -3.791 1.00 0.00 C ATOM 79 CG GLN A 133 2.267 0.445 -3.748 1.00 0.00 C ATOM 80 CD GLN A 133 1.741 -0.275 -4.999 1.00 0.00 C ATOM 81 OE1 GLN A 133 1.962 -1.470 -5.193 1.00 0.00 O ATOM 82 NE2 GLN A 133 1.028 0.428 -5.867 1.00 0.00 N ATOM 0 H GLN A 133 3.731 3.305 -3.549 1.00 0.00 H new ATOM 0 HA GLN A 133 3.917 1.010 -1.674 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.019 1.302 -4.694 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.331 -0.208 -3.860 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.047 -0.162 -2.870 1.00 0.00 H new ATOM 0 HG3 GLN A 133 1.729 1.386 -3.628 1.00 0.00 H new ATOM 0 HE21 GLN A 133 0.850 1.418 -5.698 1.00 0.00 H new ATOM 0 HE22 GLN A 133 0.657 -0.021 -6.704 1.00 0.00 H new ATOM 91 N ASP A 134 6.310 1.380 -1.177 1.00 0.00 N ATOM 92 CA ASP A 134 7.747 1.438 -0.784 1.00 0.00 C ATOM 93 C ASP A 134 8.200 0.110 -0.072 1.00 0.00 C ATOM 94 O ASP A 134 7.338 -0.682 0.330 1.00 0.00 O ATOM 95 CB ASP A 134 7.931 2.658 0.171 1.00 0.00 C ATOM 96 CG ASP A 134 7.830 4.027 -0.519 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.845 4.503 -1.073 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.732 4.625 -0.514 1.00 0.00 O ATOM 0 H ASP A 134 5.689 1.207 -0.387 1.00 0.00 H new ATOM 0 HA ASP A 134 8.367 1.550 -1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.178 2.605 0.957 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.904 2.580 0.656 1.00 0.00 H new ATOM 103 N PRO A 135 9.523 -0.177 0.159 1.00 0.00 N ATOM 104 CA PRO A 135 9.985 -1.376 0.923 1.00 0.00 C ATOM 105 C PRO A 135 9.424 -1.591 2.366 1.00 0.00 C ATOM 106 O PRO A 135 9.099 -2.729 2.714 1.00 0.00 O ATOM 107 CB PRO A 135 11.519 -1.227 0.908 1.00 0.00 C ATOM 108 CG PRO A 135 11.826 -0.410 -0.345 1.00 0.00 C ATOM 109 CD PRO A 135 10.649 0.560 -0.451 1.00 0.00 C ATOM 0 HA PRO A 135 9.598 -2.277 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 135 11.875 -0.721 1.806 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.009 -2.200 0.875 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.774 0.121 -0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 135 11.901 -1.045 -1.228 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.850 1.491 0.079 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.440 0.822 -1.488 1.00 0.00 H new ATOM 117 N MET A 136 9.277 -0.519 3.173 1.00 0.00 N ATOM 118 CA MET A 136 8.600 -0.593 4.507 1.00 0.00 C ATOM 119 C MET A 136 7.032 -0.664 4.447 1.00 0.00 C ATOM 120 O MET A 136 6.417 -1.140 5.406 1.00 0.00 O ATOM 121 CB MET A 136 9.029 0.626 5.370 1.00 0.00 C ATOM 122 CG MET A 136 10.507 0.646 5.797 1.00 0.00 C ATOM 123 SD MET A 136 10.811 2.105 6.814 1.00 0.00 S ATOM 124 CE MET A 136 12.575 1.919 7.138 1.00 0.00 C ATOM 0 H MET A 136 9.615 0.413 2.933 1.00 0.00 H new ATOM 0 HA MET A 136 8.922 -1.534 4.953 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.818 1.538 4.811 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.409 0.651 6.266 1.00 0.00 H new ATOM 0 HG2 MET A 136 10.749 -0.258 6.356 1.00 0.00 H new ATOM 0 HG3 MET A 136 11.152 0.660 4.918 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.920 2.746 7.758 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.752 0.977 7.658 1.00 0.00 H new ATOM 0 HE3 MET A 136 13.120 1.921 6.194 1.00 0.00 H new ATOM 134 N PHE A 137 6.400 -0.224 3.340 1.00 0.00 N ATOM 135 CA PHE A 137 4.938 -0.360 3.097 1.00 0.00 C ATOM 136 C PHE A 137 4.622 -1.792 2.562 1.00 0.00 C ATOM 137 O PHE A 137 5.423 -2.396 1.838 1.00 0.00 O ATOM 138 CB PHE A 137 4.548 0.752 2.080 1.00 0.00 C ATOM 139 CG PHE A 137 3.057 0.912 1.724 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.520 0.233 0.622 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.253 1.818 2.425 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.209 0.472 0.219 1.00 0.00 C ATOM 143 CE2 PHE A 137 0.940 2.052 2.021 1.00 0.00 C ATOM 144 CZ PHE A 137 0.423 1.382 0.916 1.00 0.00 C ATOM 0 H PHE A 137 6.891 0.242 2.577 1.00 0.00 H new ATOM 0 HA PHE A 137 4.357 -0.238 4.011 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.902 1.705 2.474 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.095 0.566 1.155 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.126 -0.479 0.082 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.652 2.338 3.283 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.803 -0.050 -0.635 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.324 2.753 2.565 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.592 1.570 0.599 1.00 0.00 H new ATOM 154 N THR A 138 3.432 -2.307 2.918 1.00 0.00 N ATOM 155 CA THR A 138 2.942 -3.632 2.442 1.00 0.00 C ATOM 156 C THR A 138 1.796 -3.380 1.404 1.00 0.00 C ATOM 157 O THR A 138 0.687 -3.047 1.837 1.00 0.00 O ATOM 158 CB THR A 138 2.470 -4.543 3.620 1.00 0.00 C ATOM 159 OG1 THR A 138 1.528 -3.872 4.456 1.00 0.00 O ATOM 160 CG2 THR A 138 3.624 -5.041 4.508 1.00 0.00 C ATOM 0 H THR A 138 2.780 -1.828 3.539 1.00 0.00 H new ATOM 0 HA THR A 138 3.760 -4.173 1.966 1.00 0.00 H new ATOM 0 HB THR A 138 2.008 -5.404 3.138 1.00 0.00 H new ATOM 0 HG1 THR A 138 0.908 -3.354 3.901 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.225 -5.668 5.306 1.00 0.00 H new ATOM 0 HG22 THR A 138 4.322 -5.622 3.905 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.143 -4.187 4.943 1.00 0.00 H new ATOM 168 N PRO A 139 1.979 -3.534 0.055 1.00 0.00 N ATOM 169 CA PRO A 139 0.887 -3.354 -0.944 1.00 0.00 C ATOM 170 C PRO A 139 -0.358 -4.277 -0.809 1.00 0.00 C ATOM 171 O PRO A 139 -1.487 -3.786 -0.883 1.00 0.00 O ATOM 172 CB PRO A 139 1.608 -3.520 -2.297 1.00 0.00 C ATOM 173 CG PRO A 139 3.075 -3.211 -2.016 1.00 0.00 C ATOM 174 CD PRO A 139 3.294 -3.717 -0.592 1.00 0.00 C ATOM 0 HA PRO A 139 0.414 -2.382 -0.801 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.487 -4.531 -2.685 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.200 -2.841 -3.045 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.732 -3.716 -2.724 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.280 -2.144 -2.096 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.602 -4.762 -0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.073 -3.150 -0.082 1.00 0.00 H new ATOM 182 N LYS A 140 -0.146 -5.589 -0.584 1.00 0.00 N ATOM 183 CA LYS A 140 -1.235 -6.584 -0.398 1.00 0.00 C ATOM 184 C LYS A 140 -1.905 -6.357 0.990 1.00 0.00 C ATOM 185 O LYS A 140 -1.273 -6.532 2.039 1.00 0.00 O ATOM 186 CB LYS A 140 -0.694 -8.038 -0.513 1.00 0.00 C ATOM 187 CG LYS A 140 -0.311 -8.540 -1.927 1.00 0.00 C ATOM 188 CD LYS A 140 1.075 -8.094 -2.442 1.00 0.00 C ATOM 189 CE LYS A 140 1.398 -8.660 -3.836 1.00 0.00 C ATOM 190 NZ LYS A 140 2.716 -8.202 -4.310 1.00 0.00 N ATOM 0 H LYS A 140 0.788 -5.996 -0.525 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.976 -6.448 -1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.185 -8.123 0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.448 -8.712 -0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -0.345 -9.629 -1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.068 -8.197 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 140 1.112 -7.005 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 140 1.841 -8.416 -1.737 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.381 -9.749 -3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.628 -8.351 -4.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 2.904 -8.601 -5.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 2.723 -7.164 -4.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 3.452 -8.518 -3.647 1.00 0.00 H new ATOM 204 N GLY A 141 -3.178 -5.932 0.956 1.00 0.00 N ATOM 205 CA GLY A 141 -3.930 -5.518 2.168 1.00 0.00 C ATOM 206 C GLY A 141 -4.077 -3.988 2.388 1.00 0.00 C ATOM 207 O GLY A 141 -5.037 -3.597 3.058 1.00 0.00 O ATOM 0 H GLY A 141 -3.720 -5.863 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.927 -5.956 2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.436 -5.945 3.041 1.00 0.00 H new ATOM 211 N CYS A 142 -3.173 -3.136 1.852 1.00 0.00 N ATOM 212 CA CYS A 142 -3.276 -1.658 1.964 1.00 0.00 C ATOM 213 C CYS A 142 -3.611 -1.127 0.537 1.00 0.00 C ATOM 214 O CYS A 142 -4.788 -1.179 0.167 1.00 0.00 O ATOM 215 CB CYS A 142 -2.009 -1.111 2.673 1.00 0.00 C ATOM 216 SG CYS A 142 -2.333 0.518 3.384 1.00 0.00 S ATOM 0 H CYS A 142 -2.354 -3.450 1.331 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.081 -1.296 2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.698 -1.801 3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.186 -1.046 1.961 1.00 0.00 H new ATOM 221 N ASP A 143 -2.632 -0.633 -0.255 1.00 0.00 N ATOM 222 CA ASP A 143 -2.869 -0.147 -1.642 1.00 0.00 C ATOM 223 C ASP A 143 -2.023 -1.035 -2.596 1.00 0.00 C ATOM 224 O ASP A 143 -0.803 -0.864 -2.700 1.00 0.00 O ATOM 225 CB ASP A 143 -2.522 1.364 -1.725 1.00 0.00 C ATOM 226 CG ASP A 143 -2.986 2.029 -3.028 1.00 0.00 C ATOM 227 OD1 ASP A 143 -2.309 1.864 -4.068 1.00 0.00 O ATOM 228 OD2 ASP A 143 -4.023 2.728 -3.013 1.00 0.00 O ATOM 0 H ASP A 143 -1.659 -0.558 0.043 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.914 -0.232 -1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.979 1.880 -0.881 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.443 1.487 -1.628 1.00 0.00 H new ATOM 233 N ASN A 144 -2.690 -1.978 -3.289 1.00 0.00 N ATOM 234 CA ASN A 144 -2.017 -2.943 -4.196 1.00 0.00 C ATOM 235 C ASN A 144 -2.063 -2.417 -5.649 1.00 0.00 C ATOM 236 O ASN A 144 -0.981 -2.184 -6.230 1.00 0.00 O ATOM 237 CB ASN A 144 -2.683 -4.338 -4.038 1.00 0.00 C ATOM 238 CG ASN A 144 -1.849 -5.502 -4.609 1.00 0.00 C ATOM 239 OD1 ASN A 144 -0.762 -5.807 -4.119 1.00 0.00 O ATOM 240 ND2 ASN A 144 -2.333 -6.173 -5.643 1.00 0.00 N ATOM 241 OXT ASN A 144 -3.167 -2.244 -6.217 1.00 0.00 O ATOM 0 H ASN A 144 -3.702 -2.097 -3.241 1.00 0.00 H new ATOM 0 HA ASN A 144 -0.965 -3.049 -3.933 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -2.868 -4.523 -2.980 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -3.654 -4.323 -4.533 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -1.804 -6.950 -6.040 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -3.235 -5.913 -6.043 1.00 0.00 H new TER 248 ASN A 144