USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 hydrogens (0 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 9 THR OG1 : rot 180:sc= -0.642 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -150:sc= -2.52 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.793 6.083 -3.795 1.00 0.00 N ATOM 77 CA CYS A 7 2.985 4.831 -3.868 1.00 0.00 C ATOM 78 C CYS A 7 1.991 4.912 -5.030 1.00 0.00 C ATOM 79 O CYS A 7 1.808 5.952 -5.633 1.00 0.00 O ATOM 80 CB CYS A 7 2.244 4.762 -2.531 1.00 0.00 C ATOM 81 SG CYS A 7 3.425 4.486 -1.185 1.00 0.00 S ATOM 0 HA CYS A 7 3.602 3.949 -4.039 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.696 5.689 -2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.510 3.957 -2.553 1.00 0.00 H new ATOM 86 N ALA A 8 1.346 3.822 -5.352 1.00 0.00 N ATOM 87 CA ALA A 8 0.367 3.843 -6.478 1.00 0.00 C ATOM 88 C ALA A 8 -0.974 4.413 -6.006 1.00 0.00 C ATOM 89 O ALA A 8 -1.081 4.962 -4.928 1.00 0.00 O ATOM 90 CB ALA A 8 0.210 2.383 -6.903 1.00 0.00 C ATOM 0 H ALA A 8 1.454 2.921 -4.886 1.00 0.00 H new ATOM 0 HA ALA A 8 0.706 4.470 -7.303 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.497 2.319 -7.730 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.176 1.991 -7.221 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.161 1.797 -6.062 1.00 0.00 H new ATOM 96 N THR A 9 -1.994 4.291 -6.812 1.00 0.00 N ATOM 97 CA THR A 9 -3.335 4.829 -6.426 1.00 0.00 C ATOM 98 C THR A 9 -3.629 4.562 -4.942 1.00 0.00 C ATOM 99 O THR A 9 -3.204 5.300 -4.076 1.00 0.00 O ATOM 100 CB THR A 9 -4.340 4.094 -7.322 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.626 4.140 -6.721 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.915 2.634 -7.505 1.00 0.00 C ATOM 0 H THR A 9 -1.958 3.840 -7.726 1.00 0.00 H new ATOM 0 HA THR A 9 -3.388 5.910 -6.558 1.00 0.00 H new ATOM 0 HB THR A 9 -4.370 4.579 -8.298 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.271 3.673 -7.292 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.636 2.122 -8.143 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.930 2.597 -7.969 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.877 2.142 -6.533 1.00 0.00 H new ATOM 110 N GLY A 10 -4.361 3.522 -4.638 1.00 0.00 N ATOM 111 CA GLY A 10 -4.679 3.229 -3.211 1.00 0.00 C ATOM 112 C GLY A 10 -3.611 2.302 -2.629 1.00 0.00 C ATOM 113 O GLY A 10 -3.911 1.255 -2.097 1.00 0.00 O ATOM 0 H GLY A 10 -4.751 2.865 -5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.721 4.156 -2.639 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.661 2.762 -3.135 1.00 0.00 H new ATOM 117 N PHE A 11 -2.367 2.686 -2.727 1.00 0.00 N ATOM 118 CA PHE A 11 -1.268 1.860 -2.201 1.00 0.00 C ATOM 119 C PHE A 11 -0.868 2.382 -0.813 1.00 0.00 C ATOM 120 O PHE A 11 -0.467 3.519 -0.666 1.00 0.00 O ATOM 121 CB PHE A 11 -0.158 2.136 -3.203 1.00 0.00 C ATOM 122 CG PHE A 11 0.018 0.995 -4.190 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.030 0.632 -5.046 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.248 0.331 -4.280 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.843 -0.391 -5.987 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.428 -0.695 -5.215 1.00 0.00 C ATOM 127 CZ PHE A 11 0.384 -1.054 -6.069 1.00 0.00 C ATOM 0 H PHE A 11 -2.070 3.560 -3.162 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.506 0.802 -2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.381 3.054 -3.747 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.778 2.301 -2.670 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.981 1.140 -4.981 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.060 0.612 -3.626 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.650 -0.667 -6.650 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.376 -1.209 -5.276 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.525 -1.843 -6.792 1.00 0.00 H new ATOM 137 N MET A 12 -0.980 1.575 0.203 1.00 0.00 N ATOM 138 CA MET A 12 -0.611 2.046 1.570 1.00 0.00 C ATOM 139 C MET A 12 0.796 1.571 1.936 1.00 0.00 C ATOM 140 O MET A 12 1.162 0.437 1.696 1.00 0.00 O ATOM 141 CB MET A 12 -1.646 1.416 2.500 1.00 0.00 C ATOM 142 CG MET A 12 -1.220 1.625 3.955 1.00 0.00 C ATOM 143 SD MET A 12 -2.602 2.321 4.895 1.00 0.00 S ATOM 144 CE MET A 12 -2.307 4.057 4.478 1.00 0.00 C ATOM 0 H MET A 12 -1.310 0.611 0.149 1.00 0.00 H new ATOM 0 HA MET A 12 -0.606 3.134 1.641 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.625 1.864 2.329 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.741 0.351 2.287 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.909 0.677 4.394 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.361 2.295 4.001 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.059 4.680 4.962 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.316 4.351 4.823 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.368 4.187 3.398 1.00 0.00 H new ATOM 154 N ARG A 13 1.588 2.432 2.514 1.00 0.00 N ATOM 155 CA ARG A 13 2.972 2.033 2.894 1.00 0.00 C ATOM 156 C ARG A 13 2.935 0.848 3.864 1.00 0.00 C ATOM 157 O ARG A 13 2.262 0.881 4.875 1.00 0.00 O ATOM 158 CB ARG A 13 3.567 3.267 3.575 1.00 0.00 C ATOM 159 CG ARG A 13 5.045 3.391 3.203 1.00 0.00 C ATOM 160 CD ARG A 13 5.179 3.536 1.687 1.00 0.00 C ATOM 161 NE ARG A 13 6.033 4.740 1.489 1.00 0.00 N ATOM 162 CZ ARG A 13 7.328 4.613 1.405 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.848 3.793 0.533 1.00 0.00 N ATOM 164 NH2 ARG A 13 8.104 5.306 2.192 1.00 0.00 N ATOM 0 H ARG A 13 1.336 3.394 2.739 1.00 0.00 H new ATOM 0 HA ARG A 13 3.562 1.718 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.027 4.162 3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.459 3.187 4.657 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.485 4.254 3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.592 2.512 3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.636 2.651 1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.205 3.661 1.215 1.00 0.00 H new ATOM 0 HE ARG A 13 5.605 5.663 1.419 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.241 3.252 -0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.861 3.694 0.467 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.698 5.947 2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.117 5.206 2.126 1.00 0.00 H new ATOM 178 N THR A 14 3.654 -0.198 3.562 1.00 0.00 N ATOM 179 CA THR A 14 3.664 -1.384 4.465 1.00 0.00 C ATOM 180 C THR A 14 4.775 -1.236 5.506 1.00 0.00 C ATOM 181 O THR A 14 5.777 -0.592 5.266 1.00 0.00 O ATOM 182 CB THR A 14 3.936 -2.582 3.552 1.00 0.00 C ATOM 183 OG1 THR A 14 4.341 -2.123 2.270 1.00 0.00 O ATOM 184 CG2 THR A 14 2.664 -3.422 3.417 1.00 0.00 C ATOM 0 H THR A 14 4.236 -0.283 2.728 1.00 0.00 H new ATOM 0 HA THR A 14 2.727 -1.499 5.010 1.00 0.00 H new ATOM 0 HB THR A 14 4.729 -3.192 3.984 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.064 -2.770 1.588 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.859 -4.275 2.767 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.357 -3.778 4.400 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.869 -2.812 2.988 1.00 0.00 H new ATOM 192 N ALA A 15 4.597 -1.821 6.660 1.00 0.00 N ATOM 193 CA ALA A 15 5.633 -1.712 7.729 1.00 0.00 C ATOM 194 C ALA A 15 7.038 -1.896 7.148 1.00 0.00 C ATOM 195 O ALA A 15 7.990 -1.294 7.603 1.00 0.00 O ATOM 196 CB ALA A 15 5.308 -2.841 8.708 1.00 0.00 C ATOM 0 H ALA A 15 3.776 -2.372 6.910 1.00 0.00 H new ATOM 0 HA ALA A 15 5.622 -0.733 8.208 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.027 -2.830 9.527 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.303 -2.700 9.105 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.363 -3.799 8.190 1.00 0.00 H new ATOM 202 N ASP A 16 7.177 -2.724 6.153 1.00 0.00 N ATOM 203 CA ASP A 16 8.526 -2.943 5.552 1.00 0.00 C ATOM 204 C ASP A 16 8.975 -1.692 4.793 1.00 0.00 C ATOM 205 O ASP A 16 10.120 -1.565 4.406 1.00 0.00 O ATOM 206 CB ASP A 16 8.346 -4.119 4.592 1.00 0.00 C ATOM 207 CG ASP A 16 9.601 -4.995 4.620 1.00 0.00 C ATOM 208 OD1 ASP A 16 10.554 -4.610 5.278 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.587 -6.036 3.983 1.00 0.00 O ATOM 0 H ASP A 16 6.419 -3.259 5.729 1.00 0.00 H new ATOM 0 HA ASP A 16 9.287 -3.146 6.306 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.473 -4.706 4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.167 -3.753 3.581 1.00 0.00 H new ATOM 214 N GLY A 17 8.079 -0.768 4.576 1.00 0.00 N ATOM 215 CA GLY A 17 8.449 0.473 3.842 1.00 0.00 C ATOM 216 C GLY A 17 8.140 0.290 2.357 1.00 0.00 C ATOM 217 O GLY A 17 8.950 0.591 1.503 1.00 0.00 O ATOM 0 H GLY A 17 7.106 -0.820 4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.895 1.323 4.239 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.508 0.690 3.981 1.00 0.00 H new ATOM 221 N ARG A 18 6.975 -0.207 2.041 1.00 0.00 N ATOM 222 CA ARG A 18 6.625 -0.412 0.604 1.00 0.00 C ATOM 223 C ARG A 18 5.181 0.015 0.331 1.00 0.00 C ATOM 224 O ARG A 18 4.349 0.035 1.212 1.00 0.00 O ATOM 225 CB ARG A 18 6.792 -1.911 0.364 1.00 0.00 C ATOM 226 CG ARG A 18 8.210 -2.337 0.755 1.00 0.00 C ATOM 227 CD ARG A 18 8.352 -3.852 0.598 1.00 0.00 C ATOM 228 NE ARG A 18 8.088 -4.116 -0.843 1.00 0.00 N ATOM 229 CZ ARG A 18 9.079 -4.161 -1.691 1.00 0.00 C ATOM 230 NH1 ARG A 18 9.832 -5.225 -1.760 1.00 0.00 N ATOM 231 NH2 ARG A 18 9.317 -3.141 -2.470 1.00 0.00 N ATOM 0 H ARG A 18 6.254 -0.479 2.710 1.00 0.00 H new ATOM 0 HA ARG A 18 7.256 0.183 -0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.060 -2.467 0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.607 -2.145 -0.684 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.940 -1.826 0.127 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.417 -2.047 1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.349 -4.187 0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.643 -4.383 1.233 1.00 0.00 H new ATOM 0 HE ARG A 18 7.132 -4.262 -1.168 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.646 -6.022 -1.151 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.606 -5.260 -2.423 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.729 -2.310 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.091 -3.175 -3.133 1.00 0.00 H new ATOM 245 N CYS A 19 4.881 0.355 -0.893 1.00 0.00 N ATOM 246 CA CYS A 19 3.501 0.783 -1.241 1.00 0.00 C ATOM 247 C CYS A 19 2.659 -0.429 -1.652 1.00 0.00 C ATOM 248 O CYS A 19 2.982 -1.132 -2.588 1.00 0.00 O ATOM 249 CB CYS A 19 3.700 1.728 -2.422 1.00 0.00 C ATOM 250 SG CYS A 19 4.733 3.127 -1.913 1.00 0.00 S ATOM 0 H CYS A 19 5.540 0.354 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 19 2.977 1.256 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.171 1.198 -3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.735 2.087 -2.780 1.00 0.00 H new ATOM 255 N LYS A 20 1.579 -0.676 -0.962 1.00 0.00 N ATOM 256 CA LYS A 20 0.714 -1.839 -1.317 1.00 0.00 C ATOM 257 C LYS A 20 -0.733 -1.375 -1.501 1.00 0.00 C ATOM 258 O LYS A 20 -1.267 -0.672 -0.671 1.00 0.00 O ATOM 259 CB LYS A 20 0.825 -2.797 -0.131 1.00 0.00 C ATOM 260 CG LYS A 20 -0.036 -4.033 -0.391 1.00 0.00 C ATOM 261 CD LYS A 20 0.097 -5.007 0.781 1.00 0.00 C ATOM 262 CE LYS A 20 0.382 -6.412 0.247 1.00 0.00 C ATOM 263 NZ LYS A 20 1.864 -6.485 0.127 1.00 0.00 N ATOM 0 H LYS A 20 1.257 -0.123 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 20 1.020 -2.314 -2.249 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.864 -3.090 0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.500 -2.300 0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.079 -3.742 -0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.275 -4.517 -1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.902 -4.688 1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.819 -5.010 1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.003 -7.176 0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.101 -6.573 -0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.137 -7.421 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.196 -5.750 -0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.296 -6.335 1.061 1.00 0.00 H new ATOM 277 N PRO A 21 -1.324 -1.787 -2.587 1.00 0.00 N ATOM 278 CA PRO A 21 -2.720 -1.401 -2.880 1.00 0.00 C ATOM 279 C PRO A 21 -3.711 -2.133 -1.982 1.00 0.00 C ATOM 280 O PRO A 21 -3.581 -3.310 -1.706 1.00 0.00 O ATOM 281 CB PRO A 21 -2.906 -1.759 -4.347 1.00 0.00 C ATOM 282 CG PRO A 21 -1.858 -2.785 -4.650 1.00 0.00 C ATOM 283 CD PRO A 21 -0.758 -2.649 -3.624 1.00 0.00 C ATOM 0 HA PRO A 21 -2.907 -0.344 -2.689 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.905 -2.154 -4.530 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.789 -0.881 -4.982 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.286 -3.787 -4.619 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.462 -2.639 -5.655 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.471 -3.620 -3.219 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.138 -2.208 -4.060 1.00 0.00 H new ATOM 291 N THR A 22 -4.699 -1.422 -1.519 1.00 0.00 N ATOM 292 CA THR A 22 -5.723 -2.026 -0.622 1.00 0.00 C ATOM 293 C THR A 22 -6.632 -2.970 -1.415 1.00 0.00 C ATOM 294 O THR A 22 -7.142 -3.941 -0.892 1.00 0.00 O ATOM 295 CB THR A 22 -6.519 -0.832 -0.084 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.427 -0.387 -1.082 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.564 0.310 0.281 1.00 0.00 C ATOM 0 H THR A 22 -4.843 -0.434 -1.727 1.00 0.00 H new ATOM 0 HA THR A 22 -5.280 -2.618 0.179 1.00 0.00 H new ATOM 0 HB THR A 22 -7.069 -1.137 0.806 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.939 0.376 -0.741 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.137 1.155 0.663 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.866 -0.030 1.046 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.010 0.618 -0.605 1.00 0.00 H new