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 Set 1.1: A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 131 SER OG : rot 30:sc= 0.223 USER MOD Single : A 132 THR OG1 : rot 133:sc= 1.81 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 32:sc= 0.278 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 -8.728 2.861 6.118 1.00 0.00 C HETATM 2 O ACE A 127 -8.394 1.729 5.757 1.00 0.00 O HETATM 3 CH3 ACE A 127 -8.849 3.193 7.605 1.00 0.00 C HETATM 0 H1 ACE A 127 -8.161 4.000 7.855 1.00 0.00 H new HETATM 0 H2 ACE A 127 -9.870 3.505 7.826 1.00 0.00 H new HETATM 0 H3 ACE A 127 -8.603 2.311 8.196 1.00 0.00 H new ATOM 7 N ALA A 128 -8.998 3.870 5.275 1.00 0.00 N ATOM 8 CA ALA A 128 -8.937 3.728 3.798 1.00 0.00 C ATOM 9 C ALA A 128 -7.534 4.152 3.282 1.00 0.00 C ATOM 10 O ALA A 128 -7.226 5.344 3.173 1.00 0.00 O ATOM 11 CB ALA A 128 -10.060 4.578 3.172 1.00 0.00 C ATOM 0 H ALA A 128 -9.264 4.804 5.587 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.088 2.688 3.508 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.027 4.483 2.087 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.026 4.230 3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -9.922 5.623 3.449 1.00 0.00 H new ATOM 17 N CYS A 129 -6.691 3.146 2.986 1.00 0.00 N ATOM 18 CA CYS A 129 -5.304 3.355 2.501 1.00 0.00 C ATOM 19 C CYS A 129 -5.264 3.141 0.965 1.00 0.00 C ATOM 20 O CYS A 129 -5.588 2.054 0.472 1.00 0.00 O ATOM 21 CB CYS A 129 -4.378 2.379 3.255 1.00 0.00 C ATOM 22 SG CYS A 129 -2.642 2.692 2.876 1.00 0.00 S ATOM 0 H CYS A 129 -6.947 2.163 3.075 1.00 0.00 H new ATOM 0 HA CYS A 129 -4.960 4.371 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -4.541 2.477 4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.631 1.354 2.986 1.00 0.00 H new ATOM 27 N LYS A 130 -4.867 4.192 0.226 1.00 0.00 N ATOM 28 CA LYS A 130 -4.795 4.165 -1.261 1.00 0.00 C ATOM 29 C LYS A 130 -3.300 4.212 -1.701 1.00 0.00 C ATOM 30 O LYS A 130 -2.705 3.141 -1.850 1.00 0.00 O ATOM 31 CB LYS A 130 -5.758 5.220 -1.896 1.00 0.00 C ATOM 32 CG LYS A 130 -5.721 6.688 -1.389 1.00 0.00 C ATOM 33 CD LYS A 130 -6.625 7.666 -2.173 1.00 0.00 C ATOM 34 CE LYS A 130 -6.192 8.004 -3.617 1.00 0.00 C ATOM 35 NZ LYS A 130 -4.927 8.760 -3.689 1.00 0.00 N ATOM 0 H LYS A 130 -4.586 5.084 0.633 1.00 0.00 H new ATOM 0 HA LYS A 130 -5.177 3.227 -1.663 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -5.561 5.239 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -6.776 4.854 -1.765 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -6.017 6.703 -0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -4.693 7.048 -1.436 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -7.630 7.246 -2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -6.688 8.597 -1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -6.086 7.078 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -6.980 8.583 -4.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -4.695 8.954 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -5.030 9.659 -3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -4.163 8.201 -3.258 1.00 0.00 H new ATOM 49 N SER A 131 -2.695 5.401 -1.899 1.00 0.00 N ATOM 50 CA SER A 131 -1.293 5.544 -2.366 1.00 0.00 C ATOM 51 C SER A 131 -0.329 5.643 -1.152 1.00 0.00 C ATOM 52 O SER A 131 -0.359 6.611 -0.385 1.00 0.00 O ATOM 53 CB SER A 131 -1.175 6.770 -3.304 1.00 0.00 C ATOM 54 OG SER A 131 -1.543 7.990 -2.665 1.00 0.00 O ATOM 0 H SER A 131 -3.163 6.294 -1.740 1.00 0.00 H new ATOM 0 HA SER A 131 -1.005 4.661 -2.936 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.149 6.849 -3.665 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.809 6.616 -4.177 1.00 0.00 H new ATOM 0 HG SER A 131 -1.346 7.930 -1.707 1.00 0.00 H new ATOM 60 N THR A 132 0.514 4.610 -0.999 1.00 0.00 N ATOM 61 CA THR A 132 1.529 4.528 0.084 1.00 0.00 C ATOM 62 C THR A 132 2.784 3.903 -0.586 1.00 0.00 C ATOM 63 O THR A 132 2.803 2.705 -0.884 1.00 0.00 O ATOM 64 CB THR A 132 0.976 3.707 1.290 1.00 0.00 C ATOM 65 OG1 THR A 132 -0.175 4.352 1.824 1.00 0.00 O ATOM 66 CG2 THR A 132 1.972 3.551 2.451 1.00 0.00 C ATOM 0 H THR A 132 0.518 3.801 -1.621 1.00 0.00 H new ATOM 0 HA THR A 132 1.784 5.497 0.513 1.00 0.00 H new ATOM 0 HB THR A 132 0.758 2.718 0.887 1.00 0.00 H new ATOM 0 HG1 THR A 132 -0.886 3.692 1.961 1.00 0.00 H new ATOM 0 HG21 THR A 132 1.512 2.969 3.249 1.00 0.00 H new ATOM 0 HG22 THR A 132 2.866 3.038 2.097 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.245 4.535 2.831 1.00 0.00 H new ATOM 74 N GLN A 133 3.815 4.731 -0.837 1.00 0.00 N ATOM 75 CA GLN A 133 5.063 4.289 -1.521 1.00 0.00 C ATOM 76 C GLN A 133 6.252 4.512 -0.547 1.00 0.00 C ATOM 77 O GLN A 133 6.755 5.632 -0.405 1.00 0.00 O ATOM 78 CB GLN A 133 5.250 5.054 -2.862 1.00 0.00 C ATOM 79 CG GLN A 133 4.203 4.702 -3.948 1.00 0.00 C ATOM 80 CD GLN A 133 4.429 5.450 -5.271 1.00 0.00 C ATOM 81 OE1 GLN A 133 5.232 5.038 -6.108 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.732 6.555 -5.490 1.00 0.00 N ATOM 0 H GLN A 133 3.816 5.717 -0.578 1.00 0.00 H new ATOM 0 HA GLN A 133 5.008 3.230 -1.775 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.206 6.125 -2.665 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.246 4.842 -3.252 1.00 0.00 H new ATOM 0 HG2 GLN A 133 4.230 3.629 -4.136 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.207 4.935 -3.572 1.00 0.00 H new ATOM 0 HE21 GLN A 133 3.069 6.887 -4.789 1.00 0.00 H new ATOM 0 HE22 GLN A 133 3.858 7.074 -6.359 1.00 0.00 H new ATOM 91 N ASP A 134 6.670 3.429 0.135 1.00 0.00 N ATOM 92 CA ASP A 134 7.795 3.451 1.118 1.00 0.00 C ATOM 93 C ASP A 134 8.860 2.345 0.782 1.00 0.00 C ATOM 94 O ASP A 134 8.498 1.338 0.160 1.00 0.00 O ATOM 95 CB ASP A 134 7.252 3.231 2.561 1.00 0.00 C ATOM 96 CG ASP A 134 6.414 4.394 3.112 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.000 5.376 3.620 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.168 4.332 3.031 1.00 0.00 O ATOM 0 H ASP A 134 6.244 2.509 0.027 1.00 0.00 H new ATOM 0 HA ASP A 134 8.276 4.427 1.056 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.645 2.326 2.573 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.095 3.059 3.230 1.00 0.00 H new ATOM 103 N PRO A 135 10.162 2.432 1.206 1.00 0.00 N ATOM 104 CA PRO A 135 11.168 1.345 1.003 1.00 0.00 C ATOM 105 C PRO A 135 10.814 -0.080 1.546 1.00 0.00 C ATOM 106 O PRO A 135 11.061 -1.063 0.841 1.00 0.00 O ATOM 107 CB PRO A 135 12.437 1.919 1.667 1.00 0.00 C ATOM 108 CG PRO A 135 12.266 3.436 1.623 1.00 0.00 C ATOM 109 CD PRO A 135 10.762 3.647 1.795 1.00 0.00 C ATOM 0 HA PRO A 135 11.257 1.125 -0.061 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.538 1.565 2.693 1.00 0.00 H new ATOM 0 HB3 PRO A 135 13.335 1.609 1.132 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.830 3.924 2.418 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.621 3.850 0.679 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.492 3.757 2.845 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.424 4.548 1.283 1.00 0.00 H new ATOM 117 N MET A 136 10.225 -0.185 2.758 1.00 0.00 N ATOM 118 CA MET A 136 9.748 -1.481 3.336 1.00 0.00 C ATOM 119 C MET A 136 8.213 -1.764 3.100 1.00 0.00 C ATOM 120 O MET A 136 7.605 -2.523 3.864 1.00 0.00 O ATOM 121 CB MET A 136 10.108 -1.503 4.854 1.00 0.00 C ATOM 122 CG MET A 136 11.606 -1.571 5.210 1.00 0.00 C ATOM 123 SD MET A 136 12.394 0.039 4.992 1.00 0.00 S ATOM 124 CE MET A 136 14.117 -0.379 5.322 1.00 0.00 C ATOM 0 H MET A 136 10.063 0.616 3.368 1.00 0.00 H new ATOM 0 HA MET A 136 10.257 -2.289 2.810 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.689 -0.609 5.316 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.611 -2.360 5.309 1.00 0.00 H new ATOM 0 HG2 MET A 136 11.724 -1.901 6.242 1.00 0.00 H new ATOM 0 HG3 MET A 136 12.100 -2.311 4.580 1.00 0.00 H new ATOM 0 HE1 MET A 136 14.733 0.515 5.226 1.00 0.00 H new ATOM 0 HE2 MET A 136 14.208 -0.776 6.333 1.00 0.00 H new ATOM 0 HE3 MET A 136 14.453 -1.129 4.606 1.00 0.00 H new ATOM 134 N PHE A 137 7.581 -1.203 2.043 1.00 0.00 N ATOM 135 CA PHE A 137 6.127 -1.344 1.771 1.00 0.00 C ATOM 136 C PHE A 137 5.720 -2.773 1.289 1.00 0.00 C ATOM 137 O PHE A 137 6.386 -3.388 0.451 1.00 0.00 O ATOM 138 CB PHE A 137 5.758 -0.257 0.714 1.00 0.00 C ATOM 139 CG PHE A 137 4.287 -0.199 0.263 1.00 0.00 C ATOM 140 CD1 PHE A 137 3.270 0.084 1.181 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.951 -0.507 -1.061 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.936 0.030 0.787 1.00 0.00 C ATOM 143 CE2 PHE A 137 2.618 -0.541 -1.456 1.00 0.00 C ATOM 144 CZ PHE A 137 1.612 -0.282 -0.530 1.00 0.00 C ATOM 0 H PHE A 137 8.067 -0.635 1.349 1.00 0.00 H new ATOM 0 HA PHE A 137 5.571 -1.202 2.698 1.00 0.00 H new ATOM 0 HB2 PHE A 137 6.027 0.718 1.121 1.00 0.00 H new ATOM 0 HB3 PHE A 137 6.378 -0.417 -0.168 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.521 0.345 2.199 1.00 0.00 H new ATOM 0 HD2 PHE A 137 4.730 -0.719 -1.778 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.153 0.230 1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 137 2.364 -0.768 -2.481 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.577 -0.323 -0.834 1.00 0.00 H new ATOM 154 N THR A 138 4.572 -3.236 1.818 1.00 0.00 N ATOM 155 CA THR A 138 3.917 -4.505 1.402 1.00 0.00 C ATOM 156 C THR A 138 2.628 -4.116 0.590 1.00 0.00 C ATOM 157 O THR A 138 1.716 -3.541 1.197 1.00 0.00 O ATOM 158 CB THR A 138 3.573 -5.423 2.617 1.00 0.00 C ATOM 159 OG1 THR A 138 2.810 -4.725 3.600 1.00 0.00 O ATOM 160 CG2 THR A 138 4.814 -6.013 3.309 1.00 0.00 C ATOM 0 H THR A 138 4.064 -2.742 2.552 1.00 0.00 H new ATOM 0 HA THR A 138 4.600 -5.089 0.785 1.00 0.00 H new ATOM 0 HB THR A 138 2.992 -6.242 2.192 1.00 0.00 H new ATOM 0 HG1 THR A 138 2.243 -4.057 3.161 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.501 -6.640 4.144 1.00 0.00 H new ATOM 0 HG22 THR A 138 5.378 -6.614 2.595 1.00 0.00 H new ATOM 0 HG23 THR A 138 5.443 -5.204 3.679 1.00 0.00 H new ATOM 168 N PRO A 139 2.482 -4.404 -0.741 1.00 0.00 N ATOM 169 CA PRO A 139 1.268 -4.046 -1.536 1.00 0.00 C ATOM 170 C PRO A 139 -0.144 -4.501 -1.062 1.00 0.00 C ATOM 171 O PRO A 139 -1.105 -3.749 -1.241 1.00 0.00 O ATOM 172 CB PRO A 139 1.601 -4.606 -2.932 1.00 0.00 C ATOM 173 CG PRO A 139 3.123 -4.564 -3.020 1.00 0.00 C ATOM 174 CD PRO A 139 3.581 -4.894 -1.599 1.00 0.00 C ATOM 0 HA PRO A 139 1.122 -2.969 -1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.227 -5.623 -3.049 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.143 -4.005 -3.718 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.502 -5.289 -3.741 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.478 -3.584 -3.337 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.740 -5.965 -1.470 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.523 -4.401 -1.360 1.00 0.00 H new ATOM 182 N LYS A 140 -0.266 -5.696 -0.456 1.00 0.00 N ATOM 183 CA LYS A 140 -1.572 -6.261 -0.016 1.00 0.00 C ATOM 184 C LYS A 140 -2.156 -5.462 1.187 1.00 0.00 C ATOM 185 O LYS A 140 -1.525 -5.347 2.243 1.00 0.00 O ATOM 186 CB LYS A 140 -1.416 -7.759 0.361 1.00 0.00 C ATOM 187 CG LYS A 140 -1.128 -8.699 -0.832 1.00 0.00 C ATOM 188 CD LYS A 140 -1.014 -10.180 -0.425 1.00 0.00 C ATOM 189 CE LYS A 140 -0.730 -11.096 -1.629 1.00 0.00 C ATOM 190 NZ LYS A 140 -0.625 -12.507 -1.220 1.00 0.00 N ATOM 0 H LYS A 140 0.530 -6.302 -0.254 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.270 -6.177 -0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.607 -7.855 1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -2.328 -8.092 0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.923 -8.592 -1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -0.201 -8.389 -1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.217 -10.292 0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -1.939 -10.494 0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -1.526 -10.988 -2.366 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.196 -10.786 -2.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -0.433 -13.097 -2.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 0.151 -12.613 -0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -1.518 -12.808 -0.781 1.00 0.00 H new ATOM 204 N GLY A 141 -3.364 -4.910 0.979 1.00 0.00 N ATOM 205 CA GLY A 141 -4.052 -4.047 1.973 1.00 0.00 C ATOM 206 C GLY A 141 -4.092 -2.525 1.669 1.00 0.00 C ATOM 207 O GLY A 141 -4.992 -1.865 2.197 1.00 0.00 O ATOM 0 H GLY A 141 -3.896 -5.045 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -5.078 -4.400 2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.567 -4.188 2.939 1.00 0.00 H new ATOM 211 N CYS A 142 -3.162 -1.963 0.863 1.00 0.00 N ATOM 212 CA CYS A 142 -3.155 -0.517 0.513 1.00 0.00 C ATOM 213 C CYS A 142 -3.189 -0.347 -1.033 1.00 0.00 C ATOM 214 O CYS A 142 -4.230 0.062 -1.557 1.00 0.00 O ATOM 215 CB CYS A 142 -1.974 0.186 1.216 1.00 0.00 C ATOM 216 SG CYS A 142 -2.195 1.964 1.069 1.00 0.00 S ATOM 0 H CYS A 142 -2.400 -2.491 0.438 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.053 -0.022 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.932 -0.104 2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.030 -0.117 0.763 1.00 0.00 H new ATOM 221 N ASP A 143 -2.091 -0.661 -1.759 1.00 0.00 N ATOM 222 CA ASP A 143 -2.060 -0.629 -3.251 1.00 0.00 C ATOM 223 C ASP A 143 -2.253 -2.090 -3.757 1.00 0.00 C ATOM 224 O ASP A 143 -1.281 -2.806 -4.024 1.00 0.00 O ATOM 225 CB ASP A 143 -0.727 -0.014 -3.767 1.00 0.00 C ATOM 226 CG ASP A 143 -0.554 1.488 -3.505 1.00 0.00 C ATOM 227 OD1 ASP A 143 -1.064 2.304 -4.304 1.00 0.00 O ATOM 228 OD2 ASP A 143 0.092 1.857 -2.500 1.00 0.00 O ATOM 0 H ASP A 143 -1.206 -0.942 -1.337 1.00 0.00 H new ATOM 0 HA ASP A 143 -2.859 0.004 -3.636 1.00 0.00 H new ATOM 0 HB2 ASP A 143 0.103 -0.545 -3.302 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -0.656 -0.189 -4.840 1.00 0.00 H new ATOM 233 N ASN A 144 -3.524 -2.530 -3.851 1.00 0.00 N ATOM 234 CA ASN A 144 -3.875 -3.923 -4.227 1.00 0.00 C ATOM 235 C ASN A 144 -4.998 -3.863 -5.284 1.00 0.00 C ATOM 236 O ASN A 144 -6.157 -3.527 -4.945 1.00 0.00 O ATOM 237 CB ASN A 144 -4.255 -4.717 -2.945 1.00 0.00 C ATOM 238 CG ASN A 144 -4.346 -6.243 -3.137 1.00 0.00 C ATOM 239 OD1 ASN A 144 -3.338 -6.922 -3.335 1.00 0.00 O ATOM 240 ND2 ASN A 144 -5.540 -6.812 -3.075 1.00 0.00 N ATOM 241 OXT ASN A 144 -4.719 -4.160 -6.467 1.00 0.00 O ATOM 0 H ASN A 144 -4.334 -1.938 -3.671 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.036 -4.455 -4.675 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.518 -4.505 -2.171 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.215 -4.352 -2.579 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -5.631 -7.821 -3.192 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -6.369 -6.241 -2.911 1.00 0.00 H new TER 248 ASN A 144