USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 128 SER OG : rot 160:sc= 0.111 USER MOD Single : A 131 THR OG1 : rot 180:sc= 0 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 50:sc= 0.18 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -2.508 -5.566 9.159 1.00 0.00 C HETATM 2 O ACE A 127 -1.464 -5.424 9.801 1.00 0.00 O HETATM 3 CH3 ACE A 127 -3.850 -5.685 9.880 1.00 0.00 C HETATM 0 H1 ACE A 127 -4.507 -4.875 9.563 1.00 0.00 H new HETATM 0 H2 ACE A 127 -4.311 -6.642 9.636 1.00 0.00 H new HETATM 0 H3 ACE A 127 -3.691 -5.623 10.957 1.00 0.00 H new ATOM 7 N SER A 128 -2.565 -5.622 7.820 1.00 0.00 N ATOM 8 CA SER A 128 -1.358 -5.516 6.953 1.00 0.00 C ATOM 9 C SER A 128 -1.007 -4.038 6.598 1.00 0.00 C ATOM 10 O SER A 128 -1.831 -3.124 6.730 1.00 0.00 O ATOM 11 CB SER A 128 -1.594 -6.375 5.682 1.00 0.00 C ATOM 12 OG SER A 128 -2.643 -5.859 4.866 1.00 0.00 O ATOM 0 H SER A 128 -3.435 -5.741 7.301 1.00 0.00 H new ATOM 0 HA SER A 128 -0.493 -5.895 7.498 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.673 -6.420 5.100 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.835 -7.396 5.976 1.00 0.00 H new ATOM 0 HG SER A 128 -2.555 -6.215 3.957 1.00 0.00 H new ATOM 18 N CYS A 129 0.234 -3.827 6.110 1.00 0.00 N ATOM 19 CA CYS A 129 0.720 -2.499 5.633 1.00 0.00 C ATOM 20 C CYS A 129 -0.136 -1.938 4.455 1.00 0.00 C ATOM 21 O CYS A 129 -0.764 -0.891 4.632 1.00 0.00 O ATOM 22 CB CYS A 129 2.215 -2.638 5.278 1.00 0.00 C ATOM 23 SG CYS A 129 2.906 -1.067 4.741 1.00 0.00 S ATOM 0 H CYS A 129 0.932 -4.567 6.032 1.00 0.00 H new ATOM 0 HA CYS A 129 0.607 -1.760 6.426 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.765 -3.002 6.146 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.336 -3.380 4.489 1.00 0.00 H new ATOM 28 N ALA A 130 -0.201 -2.645 3.307 1.00 0.00 N ATOM 29 CA ALA A 130 -1.098 -2.283 2.184 1.00 0.00 C ATOM 30 C ALA A 130 -2.377 -3.165 2.240 1.00 0.00 C ATOM 31 O ALA A 130 -2.495 -4.182 1.548 1.00 0.00 O ATOM 32 CB ALA A 130 -0.301 -2.423 0.874 1.00 0.00 C ATOM 0 H ALA A 130 0.362 -3.477 3.131 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.441 -1.251 2.249 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -0.939 -2.162 0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 130 0.560 -1.755 0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 130 0.042 -3.452 0.765 1.00 0.00 H new ATOM 38 N THR A 131 -3.343 -2.749 3.083 1.00 0.00 N ATOM 39 CA THR A 131 -4.661 -3.436 3.230 1.00 0.00 C ATOM 40 C THR A 131 -5.637 -2.919 2.123 1.00 0.00 C ATOM 41 O THR A 131 -5.989 -3.700 1.234 1.00 0.00 O ATOM 42 CB THR A 131 -5.145 -3.367 4.715 1.00 0.00 C ATOM 43 OG1 THR A 131 -6.363 -4.093 4.831 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.371 -1.976 5.343 1.00 0.00 C ATOM 0 H THR A 131 -3.241 -1.931 3.684 1.00 0.00 H new ATOM 0 HA THR A 131 -4.595 -4.508 3.046 1.00 0.00 H new ATOM 0 HB THR A 131 -4.308 -3.787 5.272 1.00 0.00 H new ATOM 0 HG1 THR A 131 -6.677 -4.059 5.759 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.705 -2.092 6.374 1.00 0.00 H new ATOM 0 HG22 THR A 131 -4.438 -1.413 5.325 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.130 -1.439 4.774 1.00 0.00 H new ATOM 52 N THR A 132 -6.029 -1.628 2.147 1.00 0.00 N ATOM 53 CA THR A 132 -6.743 -0.964 1.021 1.00 0.00 C ATOM 54 C THR A 132 -5.659 -0.021 0.424 1.00 0.00 C ATOM 55 O THR A 132 -5.482 1.109 0.888 1.00 0.00 O ATOM 56 CB THR A 132 -8.029 -0.247 1.532 1.00 0.00 C ATOM 57 OG1 THR A 132 -8.905 -1.200 2.126 1.00 0.00 O ATOM 58 CG2 THR A 132 -8.820 0.461 0.417 1.00 0.00 C ATOM 0 H THR A 132 -5.863 -1.012 2.943 1.00 0.00 H new ATOM 0 HA THR A 132 -7.126 -1.641 0.257 1.00 0.00 H new ATOM 0 HB THR A 132 -7.688 0.504 2.245 1.00 0.00 H new ATOM 0 HG1 THR A 132 -9.712 -0.746 2.448 1.00 0.00 H new ATOM 0 HG21 THR A 132 -9.702 0.939 0.844 1.00 0.00 H new ATOM 0 HG22 THR A 132 -8.190 1.216 -0.053 1.00 0.00 H new ATOM 0 HG23 THR A 132 -9.129 -0.270 -0.330 1.00 0.00 H new ATOM 66 N VAL A 133 -4.919 -0.518 -0.588 1.00 0.00 N ATOM 67 CA VAL A 133 -3.659 0.116 -1.064 1.00 0.00 C ATOM 68 C VAL A 133 -3.855 1.535 -1.693 1.00 0.00 C ATOM 69 O VAL A 133 -4.643 1.740 -2.621 1.00 0.00 O ATOM 70 CB VAL A 133 -2.902 -0.880 -2.014 1.00 0.00 C ATOM 71 CG1 VAL A 133 -3.598 -1.208 -3.359 1.00 0.00 C ATOM 72 CG2 VAL A 133 -1.442 -0.442 -2.280 1.00 0.00 C ATOM 0 H VAL A 133 -5.170 -1.364 -1.099 1.00 0.00 H new ATOM 0 HA VAL A 133 -3.036 0.310 -0.191 1.00 0.00 H new ATOM 0 HB VAL A 133 -2.918 -1.808 -1.442 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -2.981 -1.904 -3.927 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -4.571 -1.660 -3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -3.732 -0.291 -3.932 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -0.961 -1.162 -2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -1.437 0.542 -2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -0.898 -0.396 -1.336 1.00 0.00 H new ATOM 82 N ASP A 134 -3.087 2.485 -1.141 1.00 0.00 N ATOM 83 CA ASP A 134 -2.950 3.863 -1.675 1.00 0.00 C ATOM 84 C ASP A 134 -1.426 4.134 -1.597 1.00 0.00 C ATOM 85 O ASP A 134 -0.862 4.270 -0.505 1.00 0.00 O ATOM 86 CB ASP A 134 -3.758 4.919 -0.875 1.00 0.00 C ATOM 87 CG ASP A 134 -5.283 4.795 -1.001 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.931 5.308 -1.912 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.829 4.046 0.010 1.00 0.00 O ATOM 0 H ASP A 134 -2.533 2.324 -0.300 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.354 3.943 -2.684 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.487 4.842 0.178 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -3.460 5.913 -1.209 1.00 0.00 H new ATOM 95 N ALA A 135 -0.761 4.195 -2.766 1.00 0.00 N ATOM 96 CA ALA A 135 0.724 4.308 -2.851 1.00 0.00 C ATOM 97 C ALA A 135 1.400 5.573 -2.234 1.00 0.00 C ATOM 98 O ALA A 135 2.559 5.477 -1.819 1.00 0.00 O ATOM 99 CB ALA A 135 1.117 4.180 -4.335 1.00 0.00 C ATOM 0 H ALA A 135 -1.224 4.168 -3.675 1.00 0.00 H new ATOM 0 HA ALA A 135 1.103 3.504 -2.220 1.00 0.00 H new ATOM 0 HB1 ALA A 135 2.200 4.259 -4.433 1.00 0.00 H new ATOM 0 HB2 ALA A 135 0.787 3.214 -4.717 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.642 4.977 -4.907 1.00 0.00 H new ATOM 105 N LYS A 136 0.707 6.728 -2.151 1.00 0.00 N ATOM 106 CA LYS A 136 1.208 7.936 -1.429 1.00 0.00 C ATOM 107 C LYS A 136 1.281 7.724 0.121 1.00 0.00 C ATOM 108 O LYS A 136 2.271 8.125 0.740 1.00 0.00 O ATOM 109 CB LYS A 136 0.329 9.181 -1.749 1.00 0.00 C ATOM 110 CG LYS A 136 0.343 9.719 -3.201 1.00 0.00 C ATOM 111 CD LYS A 136 -0.621 9.005 -4.177 1.00 0.00 C ATOM 112 CE LYS A 136 -0.676 9.608 -5.595 1.00 0.00 C ATOM 113 NZ LYS A 136 -1.352 10.919 -5.647 1.00 0.00 N ATOM 0 H LYS A 136 -0.211 6.858 -2.577 1.00 0.00 H new ATOM 0 HA LYS A 136 2.223 8.108 -1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 136 -0.702 8.939 -1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 136 0.641 9.990 -1.089 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.094 10.780 -3.181 1.00 0.00 H new ATOM 0 HG3 LYS A 136 1.357 9.637 -3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.326 7.958 -4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.624 9.023 -3.751 1.00 0.00 H new ATOM 0 HE2 LYS A 136 0.340 9.715 -5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -1.193 8.914 -6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -1.355 11.269 -6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.331 10.818 -5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -0.846 11.595 -5.039 1.00 0.00 H new ATOM 126 N PHE A 137 0.254 7.088 0.726 1.00 0.00 N ATOM 127 CA PHE A 137 0.232 6.731 2.171 1.00 0.00 C ATOM 128 C PHE A 137 1.287 5.637 2.552 1.00 0.00 C ATOM 129 O PHE A 137 2.092 5.877 3.457 1.00 0.00 O ATOM 130 CB PHE A 137 -1.229 6.312 2.519 1.00 0.00 C ATOM 131 CG PHE A 137 -1.522 6.166 4.025 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.970 7.268 4.763 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.356 4.933 4.669 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.246 7.137 6.123 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.634 4.805 6.027 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.078 5.907 6.753 1.00 0.00 C ATOM 0 H PHE A 137 -0.590 6.804 0.228 1.00 0.00 H new ATOM 0 HA PHE A 137 0.527 7.593 2.769 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.913 7.051 2.101 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.446 5.363 2.028 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -2.102 8.223 4.277 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.010 4.077 4.109 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.590 7.990 6.688 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.505 3.851 6.517 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.292 5.807 7.807 1.00 0.00 H new ATOM 146 N ARG A 138 1.276 4.462 1.887 1.00 0.00 N ATOM 147 CA ARG A 138 2.176 3.327 2.225 1.00 0.00 C ATOM 148 C ARG A 138 3.594 3.450 1.562 1.00 0.00 C ATOM 149 O ARG A 138 3.696 4.042 0.481 1.00 0.00 O ATOM 150 CB ARG A 138 1.560 1.975 1.761 1.00 0.00 C ATOM 151 CG ARG A 138 0.323 1.473 2.533 1.00 0.00 C ATOM 152 CD ARG A 138 -1.025 1.951 1.969 1.00 0.00 C ATOM 153 NE ARG A 138 -2.133 1.442 2.809 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.304 2.069 3.008 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.631 3.234 2.456 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.182 1.489 3.802 1.00 0.00 N ATOM 0 H ARG A 138 0.650 4.269 1.105 1.00 0.00 H new ATOM 0 HA ARG A 138 2.288 3.358 3.309 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.289 2.068 0.709 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.334 1.210 1.824 1.00 0.00 H new ATOM 0 HG2 ARG A 138 0.333 0.383 2.538 1.00 0.00 H new ATOM 0 HG3 ARG A 138 0.403 1.798 3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.051 3.040 1.939 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.144 1.601 0.944 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.996 0.544 3.273 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.973 3.708 1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.540 3.654 2.651 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -3.961 0.595 4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.083 1.934 3.978 1.00 0.00 H new ATOM 169 N PRO A 139 4.692 2.849 2.122 1.00 0.00 N ATOM 170 CA PRO A 139 6.027 2.794 1.462 1.00 0.00 C ATOM 171 C PRO A 139 6.057 2.104 0.063 1.00 0.00 C ATOM 172 O PRO A 139 5.169 1.310 -0.272 1.00 0.00 O ATOM 173 CB PRO A 139 6.877 2.009 2.484 1.00 0.00 C ATOM 174 CG PRO A 139 6.197 2.219 3.833 1.00 0.00 C ATOM 175 CD PRO A 139 4.711 2.278 3.485 1.00 0.00 C ATOM 0 HA PRO A 139 6.385 3.798 1.233 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.919 0.951 2.227 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.904 2.374 2.502 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.415 1.403 4.522 1.00 0.00 H new ATOM 0 HG3 PRO A 139 6.533 3.139 4.312 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.254 1.289 3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.160 2.902 4.188 1.00 0.00 H new ATOM 183 N ASN A 140 7.103 2.396 -0.735 1.00 0.00 N ATOM 184 CA ASN A 140 7.268 1.815 -2.096 1.00 0.00 C ATOM 185 C ASN A 140 7.674 0.314 -1.985 1.00 0.00 C ATOM 186 O ASN A 140 8.784 -0.024 -1.560 1.00 0.00 O ATOM 187 CB ASN A 140 8.303 2.670 -2.878 1.00 0.00 C ATOM 188 CG ASN A 140 8.398 2.349 -4.384 1.00 0.00 C ATOM 189 OD1 ASN A 140 7.512 2.692 -5.166 1.00 0.00 O ATOM 190 ND2 ASN A 140 9.463 1.693 -4.819 1.00 0.00 N ATOM 0 H ASN A 140 7.853 3.033 -0.465 1.00 0.00 H new ATOM 0 HA ASN A 140 6.330 1.841 -2.650 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.047 3.723 -2.760 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.285 2.528 -2.428 1.00 0.00 H new ATOM 0 HD21 ASN A 140 9.554 1.468 -5.810 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.192 1.413 -4.163 1.00 0.00 H new ATOM 197 N GLY A 141 6.720 -0.560 -2.345 1.00 0.00 N ATOM 198 CA GLY A 141 6.850 -2.024 -2.168 1.00 0.00 C ATOM 199 C GLY A 141 6.599 -2.506 -0.717 1.00 0.00 C ATOM 200 O GLY A 141 7.441 -3.227 -0.173 1.00 0.00 O ATOM 0 H GLY A 141 5.836 -0.276 -2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.146 -2.524 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 141 7.851 -2.330 -2.474 1.00 0.00 H new ATOM 204 N CYS A 142 5.447 -2.141 -0.114 1.00 0.00 N ATOM 205 CA CYS A 142 5.085 -2.576 1.266 1.00 0.00 C ATOM 206 C CYS A 142 4.357 -3.960 1.264 1.00 0.00 C ATOM 207 O CYS A 142 3.947 -4.481 0.219 1.00 0.00 O ATOM 208 CB CYS A 142 4.244 -1.465 1.940 1.00 0.00 C ATOM 209 SG CYS A 142 4.577 -1.451 3.714 1.00 0.00 S ATOM 0 H CYS A 142 4.747 -1.546 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 142 5.994 -2.724 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 142 4.488 -0.495 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 142 3.183 -1.637 1.760 1.00 0.00 H new ATOM 214 N THR A 143 4.207 -4.558 2.462 1.00 0.00 N ATOM 215 CA THR A 143 3.627 -5.925 2.630 1.00 0.00 C ATOM 216 C THR A 143 2.074 -5.901 2.475 1.00 0.00 C ATOM 217 O THR A 143 1.351 -5.414 3.350 1.00 0.00 O ATOM 218 CB THR A 143 4.043 -6.556 3.997 1.00 0.00 C ATOM 219 OG1 THR A 143 3.683 -5.714 5.091 1.00 0.00 O ATOM 220 CG2 THR A 143 5.549 -6.863 4.110 1.00 0.00 C ATOM 0 H THR A 143 4.479 -4.119 3.341 1.00 0.00 H new ATOM 0 HA THR A 143 4.034 -6.553 1.838 1.00 0.00 H new ATOM 0 HB THR A 143 3.499 -7.499 4.039 1.00 0.00 H new ATOM 0 HG1 THR A 143 2.746 -5.442 5.000 1.00 0.00 H new ATOM 0 HG21 THR A 143 5.759 -7.299 5.087 1.00 0.00 H new ATOM 0 HG22 THR A 143 5.836 -7.567 3.329 1.00 0.00 H new ATOM 0 HG23 THR A 143 6.118 -5.941 3.994 1.00 0.00 H new ATOM 228 N ASP A 144 1.580 -6.445 1.346 1.00 0.00 N ATOM 229 CA ASP A 144 0.134 -6.452 1.011 1.00 0.00 C ATOM 230 C ASP A 144 -0.517 -7.746 1.554 1.00 0.00 C ATOM 231 O ASP A 144 -0.201 -8.881 1.193 1.00 0.00 O ATOM 232 CB ASP A 144 -0.013 -6.295 -0.528 1.00 0.00 C ATOM 233 CG ASP A 144 -1.451 -6.024 -1.000 1.00 0.00 C ATOM 234 OD1 ASP A 144 -2.308 -6.902 -1.102 1.00 0.00 O ATOM 235 OD2 ASP A 144 -1.664 -4.701 -1.295 1.00 0.00 O ATOM 236 OXT ASP A 144 -1.495 -7.481 2.479 1.00 0.00 O ATOM 0 H ASP A 144 2.166 -6.891 0.640 1.00 0.00 H new ATOM 0 HA ASP A 144 -0.389 -5.620 1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 144 0.627 -5.478 -0.861 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.351 -7.202 -1.011 1.00 0.00 H new TER 243 ASP A 144