USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N LEU A 5 13.403 -2.755 2.814 1.00 0.00 N ATOM 66 CA LEU A 5 11.999 -2.478 2.520 1.00 0.00 C ATOM 67 C LEU A 5 11.253 -3.778 2.261 1.00 0.00 C ATOM 68 O LEU A 5 11.577 -4.512 1.325 1.00 0.00 O ATOM 69 CB LEU A 5 11.888 -1.563 1.295 1.00 0.00 C ATOM 70 CG LEU A 5 12.907 -1.993 0.227 1.00 0.00 C ATOM 71 CD1 LEU A 5 12.324 -1.749 -1.168 1.00 0.00 C ATOM 72 CD2 LEU A 5 14.193 -1.176 0.382 1.00 0.00 C ATOM 0 HA LEU A 5 11.553 -1.977 3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.879 -1.609 0.886 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.068 -0.528 1.586 1.00 0.00 H new ATOM 0 HG LEU A 5 13.129 -3.053 0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.048 -2.054 -1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.409 -2.329 -1.287 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.099 -0.689 -1.288 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.913 -1.483 -0.376 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.968 -0.116 0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.615 -1.346 1.373 1.00 0.00 H new ATOM 84 N CYS A 6 10.259 -4.073 3.098 1.00 0.00 N ATOM 85 CA CYS A 6 9.488 -5.303 2.946 1.00 0.00 C ATOM 86 C CYS A 6 8.118 -5.028 2.344 1.00 0.00 C ATOM 87 O CYS A 6 7.264 -4.394 2.965 1.00 0.00 O ATOM 88 CB CYS A 6 9.331 -5.999 4.303 1.00 0.00 C ATOM 89 SG CYS A 6 9.818 -7.739 4.165 1.00 0.00 S ATOM 0 H CYS A 6 9.972 -3.484 3.879 1.00 0.00 H new ATOM 0 HA CYS A 6 10.033 -5.957 2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.946 -5.499 5.051 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.297 -5.928 4.640 1.00 0.00 H new ATOM 94 N TYR A 7 7.915 -5.535 1.134 1.00 0.00 N ATOM 95 CA TYR A 7 6.643 -5.368 0.450 1.00 0.00 C ATOM 96 C TYR A 7 5.628 -6.349 1.019 1.00 0.00 C ATOM 97 O TYR A 7 5.802 -7.564 0.913 1.00 0.00 O ATOM 98 CB TYR A 7 6.820 -5.618 -1.048 1.00 0.00 C ATOM 99 CG TYR A 7 7.514 -4.432 -1.660 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.853 -3.201 -1.732 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.821 -4.556 -2.146 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.494 -2.094 -2.290 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.463 -3.448 -2.705 1.00 0.00 C ATOM 104 CZ TYR A 7 8.802 -2.216 -2.779 1.00 0.00 C ATOM 105 OH TYR A 7 9.439 -1.121 -3.330 1.00 0.00 O ATOM 0 H TYR A 7 8.613 -6.063 0.610 1.00 0.00 H new ATOM 0 HA TYR A 7 6.286 -4.349 0.599 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.404 -6.523 -1.213 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.851 -5.774 -1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.845 -3.107 -1.355 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.332 -5.506 -2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.983 -1.144 -2.345 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.471 -3.542 -3.081 1.00 0.00 H new ATOM 0 HH TYR A 7 10.340 -1.378 -3.619 1.00 0.00 H new ATOM 115 N CYS A 8 4.578 -5.817 1.642 1.00 0.00 N ATOM 116 CA CYS A 8 3.546 -6.658 2.244 1.00 0.00 C ATOM 117 C CYS A 8 2.232 -6.538 1.481 1.00 0.00 C ATOM 118 O CYS A 8 1.585 -5.490 1.490 1.00 0.00 O ATOM 119 CB CYS A 8 3.327 -6.257 3.704 1.00 0.00 C ATOM 120 SG CYS A 8 4.900 -6.321 4.608 1.00 0.00 S ATOM 0 H CYS A 8 4.420 -4.814 1.743 1.00 0.00 H new ATOM 0 HA CYS A 8 3.884 -7.693 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.910 -5.251 3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.603 -6.926 4.169 1.00 0.00 H new ATOM 125 N ARG A 9 1.843 -7.630 0.827 1.00 0.00 N ATOM 126 CA ARG A 9 0.602 -7.666 0.060 1.00 0.00 C ATOM 127 C ARG A 9 -0.300 -8.784 0.574 1.00 0.00 C ATOM 128 O ARG A 9 0.179 -9.858 0.938 1.00 0.00 O ATOM 129 CB ARG A 9 0.910 -7.901 -1.422 1.00 0.00 C ATOM 130 CG ARG A 9 1.689 -6.705 -1.989 1.00 0.00 C ATOM 131 CD ARG A 9 0.719 -5.715 -2.643 1.00 0.00 C ATOM 132 NE ARG A 9 -0.542 -5.684 -1.913 1.00 0.00 N ATOM 133 CZ ARG A 9 -1.345 -4.626 -1.973 1.00 0.00 C ATOM 134 NH1 ARG A 9 -1.008 -3.593 -2.695 1.00 0.00 N ATOM 135 NH2 ARG A 9 -2.471 -4.622 -1.311 1.00 0.00 N ATOM 0 H ARG A 9 2.371 -8.503 0.813 1.00 0.00 H new ATOM 0 HA ARG A 9 0.091 -6.710 0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.492 -8.815 -1.541 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.017 -8.039 -1.978 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.245 -6.211 -1.192 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.420 -7.049 -2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.162 -4.719 -2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.540 -6.002 -3.679 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.813 -6.488 -1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.129 -3.598 -3.213 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.623 -2.781 -2.742 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.734 -5.431 -0.748 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.087 -3.810 -1.357 1.00 0.00 H new ATOM 149 N ARG A 10 -1.601 -8.528 0.603 1.00 0.00 N ATOM 150 CA ARG A 10 -2.551 -9.528 1.081 1.00 0.00 C ATOM 151 C ARG A 10 -2.060 -10.144 2.389 1.00 0.00 C ATOM 152 O ARG A 10 -1.757 -9.430 3.347 1.00 0.00 O ATOM 153 CB ARG A 10 -2.726 -10.624 0.024 1.00 0.00 C ATOM 154 CG ARG A 10 -2.831 -9.988 -1.363 1.00 0.00 C ATOM 155 CD ARG A 10 -3.413 -11.002 -2.353 1.00 0.00 C ATOM 156 NE ARG A 10 -4.870 -10.994 -2.280 1.00 0.00 N ATOM 157 CZ ARG A 10 -5.581 -10.043 -2.875 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.976 -9.096 -3.540 1.00 0.00 N ATOM 159 NH2 ARG A 10 -6.882 -10.053 -2.793 1.00 0.00 N ATOM 0 H ARG A 10 -2.021 -7.647 0.305 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.511 -9.043 1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.882 -11.312 0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.622 -11.208 0.236 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.464 -9.102 -1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.847 -9.661 -1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.090 -10.760 -3.366 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.035 -11.999 -2.128 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.350 -11.731 -1.764 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.958 -9.087 -3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.521 -8.365 -3.997 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.354 -10.791 -2.272 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.427 -9.322 -3.250 1.00 0.00 H new ATOM 173 N ARG A 11 -1.982 -11.473 2.424 1.00 0.00 N ATOM 174 CA ARG A 11 -1.525 -12.174 3.621 1.00 0.00 C ATOM 175 C ARG A 11 -0.112 -12.716 3.419 1.00 0.00 C ATOM 176 O ARG A 11 0.176 -13.865 3.748 1.00 0.00 O ATOM 177 CB ARG A 11 -2.472 -13.330 3.946 1.00 0.00 C ATOM 178 CG ARG A 11 -2.635 -14.229 2.719 1.00 0.00 C ATOM 179 CD ARG A 11 -3.801 -15.191 2.947 1.00 0.00 C ATOM 180 NE ARG A 11 -5.002 -14.443 3.308 1.00 0.00 N ATOM 181 CZ ARG A 11 -5.900 -14.081 2.392 1.00 0.00 C ATOM 182 NH1 ARG A 11 -5.711 -14.382 1.135 1.00 0.00 N ATOM 183 NH2 ARG A 11 -6.966 -13.422 2.752 1.00 0.00 N ATOM 0 H ARG A 11 -2.227 -12.082 1.643 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.518 -11.466 4.450 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.080 -13.909 4.782 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.442 -12.941 4.254 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.817 -13.623 1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.717 -14.789 2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.984 -15.775 2.045 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.551 -15.898 3.738 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.157 -14.192 4.284 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.875 -14.895 0.853 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.399 -14.104 0.435 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.112 -13.184 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.654 -13.144 2.052 1.00 0.00 H new ATOM 197 N PHE A 12 0.766 -11.877 2.875 1.00 0.00 N ATOM 198 CA PHE A 12 2.146 -12.282 2.632 1.00 0.00 C ATOM 199 C PHE A 12 3.033 -11.058 2.434 1.00 0.00 C ATOM 200 O PHE A 12 2.571 -10.016 1.968 1.00 0.00 O ATOM 201 CB PHE A 12 2.218 -13.174 1.392 1.00 0.00 C ATOM 202 CG PHE A 12 3.606 -13.755 1.267 1.00 0.00 C ATOM 203 CD1 PHE A 12 4.065 -14.675 2.216 1.00 0.00 C ATOM 204 CD2 PHE A 12 4.436 -13.374 0.205 1.00 0.00 C ATOM 205 CE1 PHE A 12 5.350 -15.217 2.104 1.00 0.00 C ATOM 206 CE2 PHE A 12 5.722 -13.916 0.089 1.00 0.00 C ATOM 207 CZ PHE A 12 6.179 -14.837 1.040 1.00 0.00 C ATOM 0 H PHE A 12 0.548 -10.920 2.596 1.00 0.00 H new ATOM 0 HA PHE A 12 2.501 -12.839 3.499 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.482 -13.975 1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.973 -12.596 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.426 -14.967 3.036 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.084 -12.661 -0.526 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.703 -15.928 2.837 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.360 -13.624 -0.732 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.171 -15.255 0.953 1.00 0.00 H new ATOM 217 N CYS A 13 4.310 -11.187 2.787 1.00 0.00 N ATOM 218 CA CYS A 13 5.249 -10.077 2.637 1.00 0.00 C ATOM 219 C CYS A 13 6.642 -10.593 2.294 1.00 0.00 C ATOM 220 O CYS A 13 6.963 -11.756 2.541 1.00 0.00 O ATOM 221 CB CYS A 13 5.299 -9.253 3.927 1.00 0.00 C ATOM 222 SG CYS A 13 6.048 -7.640 3.589 1.00 0.00 S ATOM 0 H CYS A 13 4.715 -12.039 3.175 1.00 0.00 H new ATOM 0 HA CYS A 13 4.904 -9.442 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.293 -9.122 4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.876 -9.781 4.686 1.00 0.00 H new ATOM 227 N VAL A 14 7.468 -9.722 1.713 1.00 0.00 N ATOM 228 CA VAL A 14 8.824 -10.112 1.331 1.00 0.00 C ATOM 229 C VAL A 14 9.792 -8.944 1.485 1.00 0.00 C ATOM 230 O VAL A 14 9.472 -7.810 1.130 1.00 0.00 O ATOM 231 CB VAL A 14 8.837 -10.597 -0.118 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.311 -9.488 -1.031 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.267 -10.954 -0.525 1.00 0.00 C ATOM 0 H VAL A 14 7.226 -8.755 1.499 1.00 0.00 H new ATOM 0 HA VAL A 14 9.144 -10.918 1.991 1.00 0.00 H new ATOM 0 HB VAL A 14 8.202 -11.478 -0.211 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.320 -9.833 -2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.291 -9.232 -0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.946 -8.607 -0.937 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.276 -11.300 -1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.902 -10.073 -0.432 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.644 -11.744 0.125 1.00 0.00 H new ATOM 243 N CYS A 15 10.981 -9.233 2.015 1.00 0.00 N ATOM 244 CA CYS A 15 11.999 -8.205 2.221 1.00 0.00 C ATOM 245 C CYS A 15 13.013 -8.207 1.081 1.00 0.00 C ATOM 246 O CYS A 15 13.340 -9.257 0.527 1.00 0.00 O ATOM 247 CB CYS A 15 12.711 -8.444 3.554 1.00 0.00 C ATOM 248 SG CYS A 15 11.700 -7.788 4.906 1.00 0.00 S ATOM 0 H CYS A 15 11.261 -10.169 2.309 1.00 0.00 H new ATOM 0 HA CYS A 15 11.509 -7.232 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.884 -9.510 3.700 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.688 -7.960 3.548 1.00 0.00 H new ATOM 253 N VAL A 16 13.506 -7.019 0.738 1.00 0.00 N ATOM 254 CA VAL A 16 14.483 -6.887 -0.338 1.00 0.00 C ATOM 255 C VAL A 16 13.947 -7.502 -1.628 1.00 0.00 C ATOM 256 O VAL A 16 14.533 -7.252 -2.668 1.00 0.00 O ATOM 257 CB VAL A 16 15.791 -7.574 0.055 1.00 0.00 C ATOM 258 CG1 VAL A 16 16.883 -7.216 -0.952 1.00 0.00 C ATOM 259 CG2 VAL A 16 16.213 -7.102 1.449 1.00 0.00 C ATOM 260 OXT VAL A 16 12.956 -8.213 -1.555 1.00 0.00 O ATOM 0 H VAL A 16 13.247 -6.140 1.186 1.00 0.00 H new ATOM 0 HA VAL A 16 14.669 -5.826 -0.506 1.00 0.00 H new ATOM 0 HB VAL A 16 15.644 -8.654 0.061 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.814 -7.707 -0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 16 16.585 -7.549 -1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 16 17.030 -6.136 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.146 -7.590 1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 16 16.358 -6.022 1.439 1.00 0.00 H new ATOM 0 HG23 VAL A 16 15.437 -7.357 2.170 1.00 0.00 H new