USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 109:sc= 0.989 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.365 -15.981 -3.238 1.00 0.00 N ATOM 54 CA GLY A 6 1.540 -14.737 -3.370 1.00 0.00 C ATOM 55 C GLY A 6 1.629 -13.955 -2.051 1.00 0.00 C ATOM 56 O GLY A 6 1.575 -12.743 -2.019 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.903 -14.127 -4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.503 -14.991 -3.591 1.00 0.00 H new ATOM 60 N ALA A 7 1.768 -14.665 -0.964 1.00 0.00 N ATOM 61 CA ALA A 7 1.862 -14.030 0.384 1.00 0.00 C ATOM 62 C ALA A 7 3.096 -13.127 0.469 1.00 0.00 C ATOM 63 O ALA A 7 3.116 -12.143 1.184 1.00 0.00 O ATOM 64 CB ALA A 7 2.046 -15.153 1.410 1.00 0.00 C ATOM 0 H ALA A 7 1.822 -15.684 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 7 0.965 -13.439 0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.119 -14.724 2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.192 -15.829 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.958 -15.706 1.185 1.00 0.00 H new ATOM 70 N LEU A 8 4.129 -13.469 -0.252 1.00 0.00 N ATOM 71 CA LEU A 8 5.384 -12.662 -0.231 1.00 0.00 C ATOM 72 C LEU A 8 5.204 -11.390 -1.066 1.00 0.00 C ATOM 73 O LEU A 8 5.520 -10.306 -0.616 1.00 0.00 O ATOM 74 CB LEU A 8 6.530 -13.519 -0.803 1.00 0.00 C ATOM 75 CG LEU A 8 7.823 -12.692 -0.991 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.192 -11.950 0.308 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.964 -13.641 -1.385 1.00 0.00 C ATOM 0 H LEU A 8 4.157 -14.285 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 8 5.620 -12.369 0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.728 -14.356 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.226 -13.941 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 8 7.661 -11.950 -1.773 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.105 -11.375 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.381 -11.276 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.351 -12.673 1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.882 -13.069 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.110 -14.381 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.711 -14.147 -2.316 1.00 0.00 H new ATOM 89 N PHE A 9 4.656 -11.495 -2.257 1.00 0.00 N ATOM 90 CA PHE A 9 4.439 -10.235 -3.035 1.00 0.00 C ATOM 91 C PHE A 9 3.417 -9.390 -2.255 1.00 0.00 C ATOM 92 O PHE A 9 3.632 -8.212 -2.054 1.00 0.00 O ATOM 93 CB PHE A 9 3.907 -10.510 -4.461 1.00 0.00 C ATOM 94 CG PHE A 9 4.152 -9.317 -5.372 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.466 -8.962 -5.705 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.076 -8.577 -5.894 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.705 -7.876 -6.555 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.320 -7.490 -6.742 1.00 0.00 C ATOM 99 CZ PHE A 9 4.633 -7.141 -7.072 1.00 0.00 C ATOM 0 H PHE A 9 4.361 -12.361 -2.707 1.00 0.00 H new ATOM 0 HA PHE A 9 5.391 -9.716 -3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.397 -11.393 -4.872 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.840 -10.728 -4.419 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.295 -9.527 -5.305 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.061 -8.847 -5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.718 -7.605 -6.812 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.494 -6.921 -7.141 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.820 -6.303 -7.727 1.00 0.00 H new ATOM 109 N LEU A 10 2.311 -9.943 -1.823 1.00 0.00 N ATOM 110 CA LEU A 10 1.310 -9.107 -1.089 1.00 0.00 C ATOM 111 C LEU A 10 1.971 -8.455 0.137 1.00 0.00 C ATOM 112 O LEU A 10 1.753 -7.296 0.428 1.00 0.00 O ATOM 113 CB LEU A 10 0.114 -10.004 -0.656 1.00 0.00 C ATOM 114 CG LEU A 10 -1.021 -9.966 -1.703 1.00 0.00 C ATOM 115 CD1 LEU A 10 -0.549 -10.582 -3.026 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.218 -10.764 -1.177 1.00 0.00 C ATOM 0 H LEU A 10 2.059 -10.924 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 10 0.942 -8.315 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.455 -11.031 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.266 -9.667 0.308 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.307 -8.929 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.360 -10.548 -3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.303 -10.019 -3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.254 -11.618 -2.860 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.022 -10.741 -1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.918 -11.797 -1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.567 -10.323 -0.243 1.00 0.00 H new ATOM 128 N GLY A 11 2.757 -9.195 0.864 1.00 0.00 N ATOM 129 CA GLY A 11 3.411 -8.625 2.078 1.00 0.00 C ATOM 130 C GLY A 11 4.162 -7.334 1.733 1.00 0.00 C ATOM 131 O GLY A 11 4.070 -6.358 2.451 1.00 0.00 O ATOM 0 H GLY A 11 2.977 -10.172 0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.659 -8.422 2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.104 -9.353 2.500 1.00 0.00 H new ATOM 135 N PHE A 12 4.918 -7.302 0.663 1.00 0.00 N ATOM 136 CA PHE A 12 5.682 -6.061 0.304 1.00 0.00 C ATOM 137 C PHE A 12 4.860 -5.108 -0.576 1.00 0.00 C ATOM 138 O PHE A 12 4.978 -3.904 -0.461 1.00 0.00 O ATOM 139 CB PHE A 12 6.956 -6.436 -0.462 1.00 0.00 C ATOM 140 CG PHE A 12 7.797 -5.194 -0.696 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.608 -4.424 -1.851 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.764 -4.813 0.247 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.384 -3.279 -2.065 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.538 -3.667 0.032 1.00 0.00 C ATOM 145 CZ PHE A 12 9.347 -2.900 -1.123 1.00 0.00 C ATOM 0 H PHE A 12 5.041 -8.083 0.019 1.00 0.00 H new ATOM 0 HA PHE A 12 5.921 -5.555 1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.528 -7.173 0.102 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.696 -6.896 -1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.863 -4.714 -2.577 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.911 -5.404 1.139 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.240 -2.688 -2.957 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.283 -3.374 0.757 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.943 -2.015 -1.287 1.00 0.00 H new ATOM 155 N LEU A 13 4.032 -5.619 -1.450 1.00 0.00 N ATOM 156 CA LEU A 13 3.220 -4.710 -2.321 1.00 0.00 C ATOM 157 C LEU A 13 2.227 -3.928 -1.440 1.00 0.00 C ATOM 158 O LEU A 13 1.700 -2.908 -1.831 1.00 0.00 O ATOM 159 CB LEU A 13 2.473 -5.559 -3.388 1.00 0.00 C ATOM 160 CG LEU A 13 2.350 -4.818 -4.748 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.630 -3.471 -4.563 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.747 -4.595 -5.396 1.00 0.00 C ATOM 0 H LEU A 13 3.882 -6.617 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 13 3.864 -3.997 -2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.002 -6.500 -3.536 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.477 -5.807 -3.020 1.00 0.00 H new ATOM 0 HG LEU A 13 1.761 -5.445 -5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.552 -2.965 -5.525 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.631 -3.644 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.196 -2.848 -3.870 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.628 -4.074 -6.346 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.366 -3.996 -4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.226 -5.559 -5.568 1.00 0.00 H new ATOM 174 N GLY A 14 1.974 -4.399 -0.248 1.00 0.00 N ATOM 175 CA GLY A 14 1.020 -3.689 0.655 1.00 0.00 C ATOM 176 C GLY A 14 1.654 -2.393 1.159 1.00 0.00 C ATOM 177 O GLY A 14 1.006 -1.372 1.269 1.00 0.00 O ATOM 0 H GLY A 14 2.387 -5.247 0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.095 -3.469 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.758 -4.329 1.498 1.00 0.00 H new ATOM 181 N ALA A 15 2.918 -2.434 1.480 1.00 0.00 N ATOM 182 CA ALA A 15 3.639 -1.238 1.997 1.00 0.00 C ATOM 183 C ALA A 15 3.514 -0.086 0.997 1.00 0.00 C ATOM 184 O ALA A 15 3.528 1.074 1.360 1.00 0.00 O ATOM 185 CB ALA A 15 5.109 -1.633 2.137 1.00 0.00 C ATOM 0 H ALA A 15 3.496 -3.271 1.403 1.00 0.00 H new ATOM 0 HA ALA A 15 3.223 -0.914 2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.679 -0.784 2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.197 -2.468 2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.500 -1.929 1.164 1.00 0.00 H new ATOM 191 N ALA A 16 3.432 -0.403 -0.266 1.00 0.00 N ATOM 192 CA ALA A 16 3.350 0.638 -1.329 1.00 0.00 C ATOM 193 C ALA A 16 2.086 1.488 -1.181 1.00 0.00 C ATOM 194 O ALA A 16 2.150 2.702 -1.190 1.00 0.00 O ATOM 195 CB ALA A 16 3.364 -0.079 -2.680 1.00 0.00 C ATOM 0 H ALA A 16 3.418 -1.362 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 16 4.197 1.319 -1.248 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.305 0.656 -3.483 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.287 -0.651 -2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.510 -0.754 -2.743 1.00 0.00 H new ATOM 201 N GLY A 17 0.940 0.877 -1.063 1.00 0.00 N ATOM 202 CA GLY A 17 -0.315 1.671 -0.937 1.00 0.00 C ATOM 203 C GLY A 17 -0.353 2.445 0.379 1.00 0.00 C ATOM 204 O GLY A 17 -0.828 3.561 0.464 1.00 0.00 O ATOM 0 H GLY A 17 0.818 -0.136 -1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.393 2.366 -1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.176 1.005 -0.995 1.00 0.00 H new ATOM 208 N SER A 18 0.106 1.803 1.418 1.00 0.00 N ATOM 209 CA SER A 18 0.085 2.395 2.788 1.00 0.00 C ATOM 210 C SER A 18 1.086 3.542 2.942 1.00 0.00 C ATOM 211 O SER A 18 0.943 4.412 3.778 1.00 0.00 O ATOM 212 CB SER A 18 0.502 1.290 3.755 1.00 0.00 C ATOM 213 OG SER A 18 0.479 1.796 5.083 1.00 0.00 O ATOM 0 H SER A 18 0.506 0.866 1.373 1.00 0.00 H new ATOM 0 HA SER A 18 -0.913 2.788 2.983 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.173 0.439 3.666 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.501 0.932 3.507 1.00 0.00 H new ATOM 0 HG SER A 18 0.745 1.089 5.707 1.00 0.00 H new ATOM 219 N THR A 19 2.102 3.529 2.121 1.00 0.00 N ATOM 220 CA THR A 19 3.156 4.590 2.156 1.00 0.00 C ATOM 221 C THR A 19 2.741 5.744 1.240 1.00 0.00 C ATOM 222 O THR A 19 2.950 6.901 1.542 1.00 0.00 O ATOM 223 CB THR A 19 4.464 3.964 1.662 1.00 0.00 C ATOM 224 OG1 THR A 19 4.779 2.836 2.466 1.00 0.00 O ATOM 225 CG2 THR A 19 5.594 4.991 1.757 1.00 0.00 C ATOM 0 H THR A 19 2.250 2.812 1.411 1.00 0.00 H new ATOM 0 HA THR A 19 3.286 4.979 3.166 1.00 0.00 H new ATOM 0 HB THR A 19 4.348 3.652 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.648 2.016 1.945 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.523 4.543 1.405 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.352 5.856 1.140 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.713 5.306 2.794 1.00 0.00 H new ATOM 233 N MET A 20 2.167 5.423 0.110 1.00 0.00 N ATOM 234 CA MET A 20 1.739 6.468 -0.867 1.00 0.00 C ATOM 235 C MET A 20 0.427 7.110 -0.409 1.00 0.00 C ATOM 236 O MET A 20 0.189 8.282 -0.619 1.00 0.00 O ATOM 237 CB MET A 20 1.554 5.789 -2.232 1.00 0.00 C ATOM 238 CG MET A 20 1.375 6.846 -3.331 1.00 0.00 C ATOM 239 SD MET A 20 2.947 7.695 -3.619 1.00 0.00 S ATOM 240 CE MET A 20 2.299 9.028 -4.657 1.00 0.00 C ATOM 0 H MET A 20 1.974 4.465 -0.182 1.00 0.00 H new ATOM 0 HA MET A 20 2.491 7.254 -0.937 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.419 5.164 -2.456 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.685 5.132 -2.204 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.031 6.374 -4.251 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.610 7.565 -3.037 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.115 9.686 -4.956 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.832 8.603 -5.545 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.559 9.599 -4.096 1.00 0.00 H new