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= 0.309 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) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -8.065 -0.537 -1.220 1.00 0.00 C HETATM 2 O ACE A 127 -7.153 -0.071 -1.909 1.00 0.00 O HETATM 3 CH3 ACE A 127 -8.121 -2.038 -0.934 1.00 0.00 C HETATM 0 H1 ACE A 127 -8.071 -2.205 0.142 1.00 0.00 H new HETATM 0 H2 ACE A 127 -9.053 -2.448 -1.322 1.00 0.00 H new HETATM 0 H3 ACE A 127 -7.278 -2.532 -1.418 1.00 0.00 H new ATOM 7 N ALA A 128 -9.047 0.199 -0.669 1.00 0.00 N ATOM 8 CA ALA A 128 -9.138 1.676 -0.826 1.00 0.00 C ATOM 9 C ALA A 128 -8.250 2.378 0.241 1.00 0.00 C ATOM 10 O ALA A 128 -8.634 2.530 1.406 1.00 0.00 O ATOM 11 CB ALA A 128 -10.617 2.095 -0.713 1.00 0.00 C ATOM 0 H ALA A 128 -9.797 -0.201 -0.106 1.00 0.00 H new ATOM 0 HA ALA A 128 -8.767 1.981 -1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.699 3.176 -0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.195 1.603 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -11.005 1.802 0.263 1.00 0.00 H new ATOM 17 N CYS A 129 -7.030 2.746 -0.187 1.00 0.00 N ATOM 18 CA CYS A 129 -5.972 3.300 0.700 1.00 0.00 C ATOM 19 C CYS A 129 -5.211 4.466 0.005 1.00 0.00 C ATOM 20 O CYS A 129 -5.281 4.658 -1.216 1.00 0.00 O ATOM 21 CB CYS A 129 -5.040 2.110 1.024 1.00 0.00 C ATOM 22 SG CYS A 129 -3.832 2.482 2.307 1.00 0.00 S ATOM 0 H CYS A 129 -6.741 2.670 -1.162 1.00 0.00 H new ATOM 0 HA CYS A 129 -6.388 3.730 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.644 1.259 1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.516 1.810 0.117 1.00 0.00 H new ATOM 27 N LYS A 130 -4.436 5.231 0.800 1.00 0.00 N ATOM 28 CA LYS A 130 -3.569 6.325 0.277 1.00 0.00 C ATOM 29 C LYS A 130 -2.353 5.760 -0.513 1.00 0.00 C ATOM 30 O LYS A 130 -1.784 4.720 -0.161 1.00 0.00 O ATOM 31 CB LYS A 130 -3.064 7.221 1.440 1.00 0.00 C ATOM 32 CG LYS A 130 -4.142 8.156 2.025 1.00 0.00 C ATOM 33 CD LYS A 130 -3.604 9.081 3.133 1.00 0.00 C ATOM 34 CE LYS A 130 -4.673 10.075 3.618 1.00 0.00 C ATOM 35 NZ LYS A 130 -4.164 10.935 4.700 1.00 0.00 N ATOM 0 H LYS A 130 -4.388 5.116 1.812 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.173 6.923 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.680 6.583 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.229 7.824 1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.560 8.765 1.223 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -4.957 7.554 2.427 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -3.260 8.479 3.974 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.740 9.630 2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -4.999 10.695 2.783 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -5.547 9.527 3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -4.911 11.592 5.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.876 10.345 5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -3.345 11.476 4.357 1.00 0.00 H new ATOM 49 N SER A 131 -1.969 6.486 -1.579 1.00 0.00 N ATOM 50 CA SER A 131 -0.874 6.072 -2.497 1.00 0.00 C ATOM 51 C SER A 131 0.518 6.319 -1.847 1.00 0.00 C ATOM 52 O SER A 131 1.016 7.448 -1.786 1.00 0.00 O ATOM 53 CB SER A 131 -1.029 6.794 -3.858 1.00 0.00 C ATOM 54 OG SER A 131 -0.967 8.213 -3.738 1.00 0.00 O ATOM 0 H SER A 131 -2.402 7.374 -1.834 1.00 0.00 H new ATOM 0 HA SER A 131 -0.943 5.000 -2.682 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.245 6.456 -4.535 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.981 6.513 -4.308 1.00 0.00 H new ATOM 0 HG SER A 131 -0.279 8.456 -3.084 1.00 0.00 H new ATOM 60 N THR A 132 1.105 5.223 -1.343 1.00 0.00 N ATOM 61 CA THR A 132 2.403 5.239 -0.623 1.00 0.00 C ATOM 62 C THR A 132 3.298 4.202 -1.353 1.00 0.00 C ATOM 63 O THR A 132 3.131 2.993 -1.170 1.00 0.00 O ATOM 64 CB THR A 132 2.151 4.930 0.886 1.00 0.00 C ATOM 65 OG1 THR A 132 1.315 5.937 1.451 1.00 0.00 O ATOM 66 CG2 THR A 132 3.428 4.882 1.742 1.00 0.00 C ATOM 0 H THR A 132 0.696 4.292 -1.420 1.00 0.00 H new ATOM 0 HA THR A 132 2.909 6.205 -0.636 1.00 0.00 H new ATOM 0 HB THR A 132 1.692 3.941 0.902 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.158 5.738 2.398 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.164 4.662 2.777 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.091 4.104 1.363 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.935 5.846 1.694 1.00 0.00 H new ATOM 74 N GLN A 133 4.231 4.691 -2.190 1.00 0.00 N ATOM 75 CA GLN A 133 5.145 3.821 -2.983 1.00 0.00 C ATOM 76 C GLN A 133 6.573 3.961 -2.387 1.00 0.00 C ATOM 77 O GLN A 133 7.329 4.869 -2.749 1.00 0.00 O ATOM 78 CB GLN A 133 5.089 4.204 -4.490 1.00 0.00 C ATOM 79 CG GLN A 133 3.739 3.887 -5.179 1.00 0.00 C ATOM 80 CD GLN A 133 3.713 4.285 -6.663 1.00 0.00 C ATOM 81 OE1 GLN A 133 3.451 5.436 -7.011 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.976 3.351 -7.565 1.00 0.00 N ATOM 0 H GLN A 133 4.379 5.689 -2.341 1.00 0.00 H new ATOM 0 HA GLN A 133 4.839 2.777 -2.923 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.293 5.270 -4.590 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.885 3.677 -5.016 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.535 2.820 -5.091 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.939 4.409 -4.655 1.00 0.00 H new ATOM 0 HE21 GLN A 133 4.192 2.400 -7.266 1.00 0.00 H new ATOM 0 HE22 GLN A 133 3.962 3.583 -8.558 1.00 0.00 H new ATOM 91 N ASP A 134 6.905 3.066 -1.437 1.00 0.00 N ATOM 92 CA ASP A 134 8.211 3.076 -0.713 1.00 0.00 C ATOM 93 C ASP A 134 8.852 1.644 -0.675 1.00 0.00 C ATOM 94 O ASP A 134 8.110 0.656 -0.746 1.00 0.00 O ATOM 95 CB ASP A 134 8.005 3.597 0.740 1.00 0.00 C ATOM 96 CG ASP A 134 7.726 5.105 0.837 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.692 5.893 0.948 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.543 5.506 0.793 1.00 0.00 O ATOM 0 H ASP A 134 6.283 2.313 -1.143 1.00 0.00 H new ATOM 0 HA ASP A 134 8.890 3.739 -1.249 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.175 3.056 1.193 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.894 3.365 1.326 1.00 0.00 H new ATOM 103 N PRO A 135 10.200 1.455 -0.504 1.00 0.00 N ATOM 104 CA PRO A 135 10.827 0.109 -0.325 1.00 0.00 C ATOM 105 C PRO A 135 10.283 -0.792 0.832 1.00 0.00 C ATOM 106 O PRO A 135 10.104 -1.995 0.622 1.00 0.00 O ATOM 107 CB PRO A 135 12.322 0.444 -0.138 1.00 0.00 C ATOM 108 CG PRO A 135 12.522 1.795 -0.822 1.00 0.00 C ATOM 109 CD PRO A 135 11.206 2.534 -0.583 1.00 0.00 C ATOM 0 HA PRO A 135 10.593 -0.519 -1.185 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.584 0.496 0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.955 -0.321 -0.586 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.366 2.337 -0.395 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.725 1.676 -1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.238 3.118 0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.985 3.228 -1.394 1.00 0.00 H new ATOM 117 N MET A 136 9.998 -0.213 2.018 1.00 0.00 N ATOM 118 CA MET A 136 9.374 -0.944 3.163 1.00 0.00 C ATOM 119 C MET A 136 7.815 -1.132 3.094 1.00 0.00 C ATOM 120 O MET A 136 7.264 -1.809 3.968 1.00 0.00 O ATOM 121 CB MET A 136 9.751 -0.200 4.477 1.00 0.00 C ATOM 122 CG MET A 136 11.242 -0.235 4.858 1.00 0.00 C ATOM 123 SD MET A 136 11.479 0.654 6.409 1.00 0.00 S ATOM 124 CE MET A 136 13.271 0.548 6.572 1.00 0.00 C ATOM 0 H MET A 136 10.189 0.769 2.217 1.00 0.00 H new ATOM 0 HA MET A 136 9.772 -1.958 3.122 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.443 0.841 4.385 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.175 -0.632 5.296 1.00 0.00 H new ATOM 0 HG2 MET A 136 11.579 -1.266 4.961 1.00 0.00 H new ATOM 0 HG3 MET A 136 11.842 0.219 4.069 1.00 0.00 H new ATOM 0 HE1 MET A 136 13.584 1.052 7.486 1.00 0.00 H new ATOM 0 HE2 MET A 136 13.571 -0.499 6.614 1.00 0.00 H new ATOM 0 HE3 MET A 136 13.743 1.026 5.714 1.00 0.00 H new ATOM 134 N PHE A 137 7.106 -0.586 2.080 1.00 0.00 N ATOM 135 CA PHE A 137 5.631 -0.713 1.934 1.00 0.00 C ATOM 136 C PHE A 137 5.206 -2.158 1.522 1.00 0.00 C ATOM 137 O PHE A 137 5.820 -2.783 0.651 1.00 0.00 O ATOM 138 CB PHE A 137 5.170 0.340 0.881 1.00 0.00 C ATOM 139 CG PHE A 137 3.654 0.415 0.618 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.801 1.025 1.545 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.114 -0.150 -0.544 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.428 1.064 1.313 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.743 -0.100 -0.777 1.00 0.00 C ATOM 144 CZ PHE A 137 0.902 0.502 0.153 1.00 0.00 C ATOM 0 H PHE A 137 7.540 -0.042 1.334 1.00 0.00 H new ATOM 0 HA PHE A 137 5.148 -0.525 2.893 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.511 1.323 1.206 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.672 0.125 -0.062 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.208 1.467 2.442 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.764 -0.627 -1.262 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.772 1.530 2.033 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.332 -0.528 -1.679 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.163 0.534 -0.025 1.00 0.00 H new ATOM 154 N THR A 138 4.118 -2.634 2.153 1.00 0.00 N ATOM 155 CA THR A 138 3.498 -3.949 1.844 1.00 0.00 C ATOM 156 C THR A 138 2.124 -3.650 1.147 1.00 0.00 C ATOM 157 O THR A 138 1.209 -3.194 1.845 1.00 0.00 O ATOM 158 CB THR A 138 3.353 -4.792 3.149 1.00 0.00 C ATOM 159 OG1 THR A 138 4.635 -4.992 3.739 1.00 0.00 O ATOM 160 CG2 THR A 138 2.744 -6.190 2.922 1.00 0.00 C ATOM 0 H THR A 138 3.638 -2.122 2.894 1.00 0.00 H new ATOM 0 HA THR A 138 4.114 -4.547 1.173 1.00 0.00 H new ATOM 0 HB THR A 138 2.681 -4.222 3.790 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.539 -5.520 4.559 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.675 -6.716 3.874 1.00 0.00 H new ATOM 0 HG22 THR A 138 1.748 -6.087 2.491 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.378 -6.757 2.240 1.00 0.00 H new ATOM 168 N PRO A 139 1.909 -3.909 -0.180 1.00 0.00 N ATOM 169 CA PRO A 139 0.588 -3.722 -0.854 1.00 0.00 C ATOM 170 C PRO A 139 -0.661 -4.450 -0.270 1.00 0.00 C ATOM 171 O PRO A 139 -1.756 -3.883 -0.293 1.00 0.00 O ATOM 172 CB PRO A 139 0.881 -4.154 -2.305 1.00 0.00 C ATOM 173 CG PRO A 139 2.374 -3.901 -2.499 1.00 0.00 C ATOM 174 CD PRO A 139 2.983 -4.235 -1.139 1.00 0.00 C ATOM 0 HA PRO A 139 0.265 -2.690 -0.717 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.635 -5.204 -2.461 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.288 -3.579 -3.016 1.00 0.00 H new ATOM 0 HG2 PRO A 139 2.787 -4.531 -3.287 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.571 -2.867 -2.782 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.270 -5.285 -1.076 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.881 -3.648 -0.948 1.00 0.00 H new ATOM 182 N LYS A 140 -0.489 -5.674 0.268 1.00 0.00 N ATOM 183 CA LYS A 140 -1.577 -6.451 0.922 1.00 0.00 C ATOM 184 C LYS A 140 -1.957 -5.787 2.279 1.00 0.00 C ATOM 185 O LYS A 140 -1.130 -5.686 3.192 1.00 0.00 O ATOM 186 CB LYS A 140 -1.136 -7.924 1.146 1.00 0.00 C ATOM 187 CG LYS A 140 -0.971 -8.767 -0.142 1.00 0.00 C ATOM 188 CD LYS A 140 -0.496 -10.217 0.087 1.00 0.00 C ATOM 189 CE LYS A 140 -1.542 -11.135 0.749 1.00 0.00 C ATOM 190 NZ LYS A 140 -1.042 -12.515 0.878 1.00 0.00 N ATOM 0 H LYS A 140 0.409 -6.158 0.264 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.450 -6.451 0.270 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.189 -7.925 1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.869 -8.412 1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.926 -8.792 -0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -0.259 -8.266 -0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.208 -10.648 -0.872 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.399 -10.199 0.709 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -1.798 -10.746 1.734 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -2.457 -11.132 0.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -1.769 -13.107 1.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -0.821 -12.894 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -0.182 -12.519 1.463 1.00 0.00 H new ATOM 204 N GLY A 141 -3.213 -5.318 2.364 1.00 0.00 N ATOM 205 CA GLY A 141 -3.717 -4.538 3.525 1.00 0.00 C ATOM 206 C GLY A 141 -3.894 -3.011 3.294 1.00 0.00 C ATOM 207 O GLY A 141 -4.729 -2.418 3.983 1.00 0.00 O ATOM 0 H GLY A 141 -3.912 -5.464 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.678 -4.954 3.827 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.031 -4.682 4.360 1.00 0.00 H new ATOM 211 N CYS A 142 -3.148 -2.380 2.360 1.00 0.00 N ATOM 212 CA CYS A 142 -3.317 -0.949 2.001 1.00 0.00 C ATOM 213 C CYS A 142 -3.712 -0.906 0.498 1.00 0.00 C ATOM 214 O CYS A 142 -4.903 -1.064 0.210 1.00 0.00 O ATOM 215 CB CYS A 142 -2.067 -0.145 2.441 1.00 0.00 C ATOM 216 SG CYS A 142 -2.117 1.561 1.833 1.00 0.00 S ATOM 0 H CYS A 142 -2.411 -2.847 1.832 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.123 -0.444 2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.001 -0.141 3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.168 -0.637 2.069 1.00 0.00 H new ATOM 221 N ASP A 143 -2.771 -0.700 -0.450 1.00 0.00 N ATOM 222 CA ASP A 143 -3.102 -0.556 -1.897 1.00 0.00 C ATOM 223 C ASP A 143 -3.130 -1.966 -2.554 1.00 0.00 C ATOM 224 O ASP A 143 -2.095 -2.494 -2.974 1.00 0.00 O ATOM 225 CB ASP A 143 -2.084 0.387 -2.603 1.00 0.00 C ATOM 226 CG ASP A 143 -2.112 1.861 -2.159 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.184 2.503 -2.228 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.052 2.384 -1.752 1.00 0.00 O ATOM 0 H ASP A 143 -1.774 -0.629 -0.245 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.086 -0.100 -2.005 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -1.080 -0.004 -2.436 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -2.266 0.348 -3.677 1.00 0.00 H new ATOM 233 N ASN A 144 -4.333 -2.569 -2.602 1.00 0.00 N ATOM 234 CA ASN A 144 -4.541 -3.936 -3.138 1.00 0.00 C ATOM 235 C ASN A 144 -5.675 -3.862 -4.185 1.00 0.00 C ATOM 236 O ASN A 144 -5.376 -3.975 -5.394 1.00 0.00 O ATOM 237 CB ASN A 144 -4.828 -4.910 -1.959 1.00 0.00 C ATOM 238 CG ASN A 144 -4.863 -6.402 -2.342 1.00 0.00 C ATOM 239 OD1 ASN A 144 -5.925 -6.969 -2.598 1.00 0.00 O ATOM 240 ND2 ASN A 144 -3.716 -7.062 -2.391 1.00 0.00 N ATOM 241 OXT ASN A 144 -6.860 -3.694 -3.812 1.00 0.00 O ATOM 0 H ASN A 144 -5.190 -2.126 -2.272 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.656 -4.327 -3.640 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -4.066 -4.765 -1.193 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.785 -4.643 -1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -3.707 -8.050 -2.643 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -2.842 -6.582 -2.177 1.00 0.00 H new TER 248 ASN A 144