USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 : X 7 SER OG : rot -41:sc= 0.253 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 167:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -0.419 -9.962 0.503 1.00 0.00 N ATOM 43 CA ARG X 4 -1.733 -9.466 0.901 1.00 0.00 C ATOM 44 C ARG X 4 -1.647 -8.738 2.239 1.00 0.00 C ATOM 45 O ARG X 4 -2.555 -8.828 3.065 1.00 0.00 O ATOM 46 CB ARG X 4 -2.718 -10.632 1.015 1.00 0.00 C ATOM 47 CG ARG X 4 -4.103 -10.178 0.551 1.00 0.00 C ATOM 48 CD ARG X 4 -5.101 -11.324 0.725 1.00 0.00 C ATOM 49 NE ARG X 4 -6.454 -10.864 0.434 1.00 0.00 N ATOM 50 CZ ARG X 4 -7.156 -10.182 1.332 1.00 0.00 C ATOM 51 NH1 ARG X 4 -8.365 -9.782 1.049 1.00 0.00 N ATOM 52 NH2 ARG X 4 -6.636 -9.911 2.498 1.00 0.00 N ATOM 0 HA ARG X 4 -2.083 -8.767 0.141 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.377 -11.471 0.408 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.765 -10.983 2.046 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.425 -9.311 1.127 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -4.065 -9.870 -0.494 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -4.839 -12.148 0.061 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.051 -11.708 1.744 1.00 0.00 H new ATOM 0 HE ARG X 4 -6.868 -11.070 -0.475 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -8.772 -9.993 0.138 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -8.904 -9.258 1.739 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.690 -10.223 2.720 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.175 -9.387 3.188 1.00 0.00 H new ATOM 66 N GLY X 5 -0.549 -8.019 2.445 1.00 0.00 N ATOM 67 CA GLY X 5 -0.354 -7.280 3.687 1.00 0.00 C ATOM 68 C GLY X 5 0.682 -6.176 3.508 1.00 0.00 C ATOM 69 O GLY X 5 0.334 -5.017 3.283 1.00 0.00 O ATOM 0 H GLY X 5 0.214 -7.932 1.774 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.301 -6.847 4.009 1.00 0.00 H new ATOM 0 HA3 GLY X 5 -0.032 -7.962 4.474 1.00 0.00 H new ATOM 73 N PHE X 6 1.955 -6.544 3.608 1.00 0.00 N ATOM 74 CA PHE X 6 3.033 -5.575 3.454 1.00 0.00 C ATOM 75 C PHE X 6 2.748 -4.638 2.284 1.00 0.00 C ATOM 76 O PHE X 6 2.878 -3.421 2.407 1.00 0.00 O ATOM 77 CB PHE X 6 4.359 -6.300 3.218 1.00 0.00 C ATOM 78 CG PHE X 6 5.349 -5.899 4.285 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.332 -6.537 5.531 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.284 -4.890 4.028 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.250 -6.165 6.521 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.202 -4.518 5.017 1.00 0.00 C ATOM 83 CZ PHE X 6 7.186 -5.155 6.264 1.00 0.00 C ATOM 0 H PHE X 6 2.264 -7.498 3.793 1.00 0.00 H new ATOM 0 HA PHE X 6 3.100 -4.986 4.369 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.204 -7.379 3.237 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.751 -6.052 2.232 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.611 -7.316 5.729 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.297 -4.398 3.067 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.236 -6.657 7.482 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.923 -3.739 4.818 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.895 -4.868 7.027 1.00 0.00 H new ATOM 93 N SER X 7 2.360 -5.215 1.153 1.00 0.00 N ATOM 94 CA SER X 7 2.058 -4.421 -0.034 1.00 0.00 C ATOM 95 C SER X 7 0.601 -3.969 -0.016 1.00 0.00 C ATOM 96 O SER X 7 0.176 -3.182 -0.862 1.00 0.00 O ATOM 97 CB SER X 7 2.324 -5.243 -1.294 1.00 0.00 C ATOM 98 OG SER X 7 2.307 -4.384 -2.427 1.00 0.00 O ATOM 0 H SER X 7 2.247 -6.221 1.032 1.00 0.00 H new ATOM 0 HA SER X 7 2.701 -3.541 -0.034 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.289 -5.745 -1.218 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.568 -6.021 -1.401 1.00 0.00 H new ATOM 0 HG SER X 7 1.571 -3.743 -2.340 1.00 0.00 H new ATOM 104 N CYS X 8 -0.158 -4.471 0.952 1.00 0.00 N ATOM 105 CA CYS X 8 -1.567 -4.113 1.069 1.00 0.00 C ATOM 106 C CYS X 8 -1.723 -2.781 1.799 1.00 0.00 C ATOM 107 O CYS X 8 -2.581 -1.971 1.451 1.00 0.00 O ATOM 108 CB CYS X 8 -2.322 -5.205 1.828 1.00 0.00 C ATOM 109 SG CYS X 8 -4.049 -5.232 1.287 1.00 0.00 S ATOM 0 H CYS X 8 0.176 -5.122 1.662 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.982 -4.015 0.066 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.858 -6.175 1.648 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.269 -5.020 2.901 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.691 -6.162 1.930 1.00 0.00 H new ATOM 115 N LEU X 9 -0.890 -2.564 2.811 1.00 0.00 N ATOM 116 CA LEU X 9 -0.948 -1.327 3.581 1.00 0.00 C ATOM 117 C LEU X 9 -0.277 -0.187 2.818 1.00 0.00 C ATOM 118 O LEU X 9 -0.552 0.986 3.071 1.00 0.00 O ATOM 119 CB LEU X 9 -0.256 -1.518 4.932 1.00 0.00 C ATOM 120 CG LEU X 9 1.227 -1.811 4.711 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.050 -0.567 5.052 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.658 -2.969 5.614 1.00 0.00 C ATOM 0 H LEU X 9 -0.173 -3.222 3.115 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.995 -1.072 3.744 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.373 -0.622 5.542 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.722 -2.338 5.478 1.00 0.00 H new ATOM 0 HG LEU X 9 1.392 -2.081 3.668 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.108 -0.776 4.894 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.744 0.259 4.410 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.885 -0.296 6.095 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.716 -3.179 5.457 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.493 -2.698 6.657 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.073 -3.856 5.372 1.00 0.00 H new ATOM 134 N LEU X 10 0.597 -0.541 1.881 1.00 0.00 N ATOM 135 CA LEU X 10 1.296 0.461 1.087 1.00 0.00 C ATOM 136 C LEU X 10 0.411 0.936 -0.062 1.00 0.00 C ATOM 137 O LEU X 10 0.605 2.026 -0.600 1.00 0.00 O ATOM 138 CB LEU X 10 2.595 -0.126 0.527 1.00 0.00 C ATOM 139 CG LEU X 10 3.565 -0.434 1.674 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.795 -1.156 1.120 1.00 0.00 C ATOM 141 CD2 LEU X 10 4.009 0.866 2.358 1.00 0.00 C ATOM 0 H LEU X 10 0.836 -1.506 1.655 1.00 0.00 H new ATOM 0 HA LEU X 10 1.532 1.310 1.728 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.381 -1.036 -0.034 1.00 0.00 H new ATOM 0 HB3 LEU X 10 3.052 0.578 -0.169 1.00 0.00 H new ATOM 0 HG LEU X 10 3.059 -1.067 2.403 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.485 -1.376 1.934 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.487 -2.087 0.644 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.290 -0.520 0.386 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.697 0.633 3.170 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.509 1.507 1.632 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.137 1.383 2.758 1.00 0.00 H new ATOM 153 N LEU X 11 -0.563 0.110 -0.429 1.00 0.00 N ATOM 154 CA LEU X 11 -1.476 0.456 -1.513 1.00 0.00 C ATOM 155 C LEU X 11 -2.634 1.293 -0.984 1.00 0.00 C ATOM 156 O LEU X 11 -3.106 2.212 -1.653 1.00 0.00 O ATOM 157 CB LEU X 11 -2.017 -0.818 -2.166 1.00 0.00 C ATOM 158 CG LEU X 11 -2.187 -0.590 -3.670 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.767 -1.851 -4.315 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.141 0.584 -3.904 1.00 0.00 C ATOM 0 H LEU X 11 -0.740 -0.796 0.004 1.00 0.00 H new ATOM 0 HA LEU X 11 -0.930 1.038 -2.256 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.334 -1.648 -1.989 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.973 -1.091 -1.719 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.217 -0.366 -4.114 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.888 -1.689 -5.386 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.090 -2.689 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -3.737 -2.074 -3.870 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -3.262 0.746 -4.975 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.110 0.359 -3.459 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -2.731 1.483 -3.445 1.00 0.00 H new ATOM 172 N LEU X 12 -3.087 0.971 0.224 1.00 0.00 N ATOM 173 CA LEU X 12 -4.191 1.702 0.836 1.00 0.00 C ATOM 174 C LEU X 12 -3.777 3.139 1.136 1.00 0.00 C ATOM 175 O LEU X 12 -4.467 4.086 0.758 1.00 0.00 O ATOM 176 CB LEU X 12 -4.620 1.011 2.132 1.00 0.00 C ATOM 177 CG LEU X 12 -5.635 -0.088 1.811 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.550 -1.189 2.869 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.045 0.507 1.809 1.00 0.00 C ATOM 0 H LEU X 12 -2.710 0.214 0.795 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.028 1.714 0.138 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.752 0.584 2.634 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.058 1.737 2.816 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.415 -0.510 0.830 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.274 -1.971 2.639 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.546 -1.613 2.873 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.770 -0.768 3.850 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.769 -0.275 1.580 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.263 0.929 2.790 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.108 1.292 1.055 1.00 0.00 H new ATOM 191 N THR X 13 -2.643 3.294 1.814 1.00 0.00 N ATOM 192 CA THR X 13 -2.147 4.622 2.153 1.00 0.00 C ATOM 193 C THR X 13 -1.953 5.454 0.889 1.00 0.00 C ATOM 194 O THR X 13 -2.509 6.544 0.760 1.00 0.00 O ATOM 195 CB THR X 13 -0.815 4.508 2.900 1.00 0.00 C ATOM 196 OG1 THR X 13 0.038 3.605 2.209 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.065 3.992 4.318 1.00 0.00 C ATOM 0 H THR X 13 -2.056 2.524 2.136 1.00 0.00 H new ATOM 0 HA THR X 13 -2.880 5.113 2.793 1.00 0.00 H new ATOM 0 HB THR X 13 -0.342 5.489 2.951 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.951 3.689 2.554 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.116 3.911 4.848 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.719 4.685 4.847 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.538 3.011 4.270 1.00 0.00 H new ATOM 216 N GLU X 15 1.283 4.567 -1.202 1.00 0.00 N ATOM 217 CA GLU X 15 2.719 4.470 -1.440 1.00 0.00 C ATOM 218 C GLU X 15 2.999 3.804 -2.784 1.00 0.00 C ATOM 219 O GLU X 15 3.685 4.370 -3.634 1.00 0.00 O ATOM 220 CB GLU X 15 3.381 3.665 -0.321 1.00 0.00 C ATOM 221 CG GLU X 15 3.724 4.597 0.843 1.00 0.00 C ATOM 222 CD GLU X 15 2.464 5.297 1.341 1.00 0.00 C ATOM 223 OE1 GLU X 15 2.002 4.948 2.415 1.00 0.00 O ATOM 224 OE2 GLU X 15 1.981 6.172 0.641 1.00 0.00 O ATOM 0 HA GLU X 15 3.133 5.478 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.712 2.874 0.017 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.285 3.181 -0.692 1.00 0.00 H new ATOM 0 HG2 GLU X 15 4.178 4.027 1.654 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.458 5.336 0.523 1.00 0.00 H new ATOM 231 N ILE X 16 2.465 2.600 -2.968 1.00 0.00 N ATOM 232 CA ILE X 16 2.670 1.867 -4.214 1.00 0.00 C ATOM 233 C ILE X 16 1.421 1.924 -5.087 1.00 0.00 C ATOM 234 O ILE X 16 0.833 0.894 -5.418 1.00 0.00 O ATOM 235 CB ILE X 16 3.013 0.410 -3.910 1.00 0.00 C ATOM 236 CG1 ILE X 16 4.307 0.354 -3.099 1.00 0.00 C ATOM 237 CG2 ILE X 16 3.204 -0.354 -5.221 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.495 -1.057 -2.544 1.00 0.00 C ATOM 0 H ILE X 16 1.892 2.115 -2.278 1.00 0.00 H new ATOM 0 HA ILE X 16 3.495 2.332 -4.753 1.00 0.00 H new ATOM 0 HB ILE X 16 2.202 -0.043 -3.340 1.00 0.00 H new ATOM 0 HG12 ILE X 16 5.155 0.626 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE X 16 4.270 1.076 -2.283 1.00 0.00 H new ATOM 0 HG21 ILE X 16 3.449 -1.394 -5.004 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.284 -0.312 -5.804 1.00 0.00 H new ATOM 0 HG23 ILE X 16 4.016 0.098 -5.791 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.417 -1.100 -1.965 1.00 0.00 H new ATOM 0 HD12 ILE X 16 3.651 -1.311 -1.902 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.551 -1.768 -3.368 1.00 0.00 H new