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= -0.244 USER MOD ----------------------------------------------------------------- ATOM 65 N LEU A 5 13.408 -2.996 2.913 1.00 0.00 N ATOM 66 CA LEU A 5 12.082 -2.754 2.356 1.00 0.00 C ATOM 67 C LEU A 5 11.296 -4.061 2.287 1.00 0.00 C ATOM 68 O LEU A 5 11.664 -4.971 1.545 1.00 0.00 O ATOM 69 CB LEU A 5 12.217 -2.149 0.954 1.00 0.00 C ATOM 70 CG LEU A 5 10.847 -2.099 0.265 1.00 0.00 C ATOM 71 CD1 LEU A 5 9.822 -1.441 1.195 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.960 -1.284 -1.028 1.00 0.00 C ATOM 0 HA LEU A 5 11.545 -2.056 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.635 -1.145 1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.910 -2.743 0.359 1.00 0.00 H new ATOM 0 HG LEU A 5 10.522 -3.113 0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.851 -1.408 0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.741 -2.020 2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.144 -0.427 1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.988 -1.246 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.287 -0.271 -0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.685 -1.754 -1.692 1.00 0.00 H new ATOM 84 N CYS A 6 10.220 -4.147 3.073 1.00 0.00 N ATOM 85 CA CYS A 6 9.392 -5.354 3.106 1.00 0.00 C ATOM 86 C CYS A 6 8.047 -5.122 2.429 1.00 0.00 C ATOM 87 O CYS A 6 7.124 -4.574 3.032 1.00 0.00 O ATOM 88 CB CYS A 6 9.148 -5.787 4.553 1.00 0.00 C ATOM 89 SG CYS A 6 10.552 -6.748 5.180 1.00 0.00 S ATOM 0 H CYS A 6 9.903 -3.400 3.691 1.00 0.00 H new ATOM 0 HA CYS A 6 9.929 -6.135 2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.993 -4.909 5.180 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.238 -6.384 4.611 1.00 0.00 H new ATOM 94 N TYR A 7 7.934 -5.569 1.188 1.00 0.00 N ATOM 95 CA TYR A 7 6.687 -5.433 0.451 1.00 0.00 C ATOM 96 C TYR A 7 5.628 -6.342 1.068 1.00 0.00 C ATOM 97 O TYR A 7 5.892 -7.519 1.327 1.00 0.00 O ATOM 98 CB TYR A 7 6.900 -5.805 -1.017 1.00 0.00 C ATOM 99 CG TYR A 7 7.526 -4.638 -1.734 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.778 -3.480 -1.956 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.853 -4.712 -2.170 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.354 -2.392 -2.615 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.431 -3.625 -2.830 1.00 0.00 C ATOM 104 CZ TYR A 7 8.683 -2.463 -3.055 1.00 0.00 C ATOM 105 OH TYR A 7 9.253 -1.388 -3.705 1.00 0.00 O ATOM 0 H TYR A 7 8.686 -6.027 0.672 1.00 0.00 H new ATOM 0 HA TYR A 7 6.351 -4.397 0.505 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.543 -6.682 -1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.949 -6.065 -1.481 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.754 -3.426 -1.618 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.430 -5.608 -1.997 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.776 -1.496 -2.786 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.456 -3.681 -3.167 1.00 0.00 H new ATOM 0 HH TYR A 7 10.180 -1.603 -3.942 1.00 0.00 H new ATOM 115 N CYS A 8 4.441 -5.790 1.316 1.00 0.00 N ATOM 116 CA CYS A 8 3.356 -6.562 1.918 1.00 0.00 C ATOM 117 C CYS A 8 2.101 -6.510 1.054 1.00 0.00 C ATOM 118 O CYS A 8 1.661 -5.438 0.639 1.00 0.00 O ATOM 119 CB CYS A 8 3.045 -6.013 3.314 1.00 0.00 C ATOM 120 SG CYS A 8 4.167 -6.763 4.519 1.00 0.00 S ATOM 0 H CYS A 8 4.208 -4.818 1.111 1.00 0.00 H new ATOM 0 HA CYS A 8 3.676 -7.601 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.156 -4.929 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.010 -6.230 3.580 1.00 0.00 H new ATOM 125 N ARG A 9 1.528 -7.683 0.796 1.00 0.00 N ATOM 126 CA ARG A 9 0.318 -7.784 -0.011 1.00 0.00 C ATOM 127 C ARG A 9 -0.589 -8.886 0.531 1.00 0.00 C ATOM 128 O ARG A 9 -0.146 -10.014 0.753 1.00 0.00 O ATOM 129 CB ARG A 9 0.680 -8.095 -1.463 1.00 0.00 C ATOM 130 CG ARG A 9 1.631 -7.021 -2.002 1.00 0.00 C ATOM 131 CD ARG A 9 1.514 -6.946 -3.524 1.00 0.00 C ATOM 132 NE ARG A 9 0.337 -6.174 -3.896 1.00 0.00 N ATOM 133 CZ ARG A 9 -0.229 -6.317 -5.090 1.00 0.00 C ATOM 134 NH1 ARG A 9 0.256 -7.180 -5.944 1.00 0.00 N ATOM 135 NH2 ARG A 9 -1.273 -5.601 -5.408 1.00 0.00 N ATOM 0 H ARG A 9 1.884 -8.577 1.135 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.208 -6.831 0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.150 -9.076 -1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.223 -8.133 -2.072 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.390 -6.054 -1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.657 -7.254 -1.718 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.408 -6.485 -3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.447 -7.951 -3.942 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.060 -5.512 -3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.069 -7.743 -5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.178 -7.290 -6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.655 -4.931 -4.740 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.707 -5.711 -6.324 1.00 0.00 H new ATOM 149 N ARG A 10 -1.858 -8.555 0.747 1.00 0.00 N ATOM 150 CA ARG A 10 -2.811 -9.529 1.265 1.00 0.00 C ATOM 151 C ARG A 10 -2.315 -10.119 2.585 1.00 0.00 C ATOM 152 O ARG A 10 -2.207 -9.411 3.585 1.00 0.00 O ATOM 153 CB ARG A 10 -3.023 -10.648 0.237 1.00 0.00 C ATOM 154 CG ARG A 10 -3.278 -10.040 -1.145 1.00 0.00 C ATOM 155 CD ARG A 10 -4.400 -9.002 -1.058 1.00 0.00 C ATOM 156 NE ARG A 10 -4.962 -8.755 -2.380 1.00 0.00 N ATOM 157 CZ ARG A 10 -5.554 -7.600 -2.672 1.00 0.00 C ATOM 158 NH1 ARG A 10 -5.645 -6.666 -1.765 1.00 0.00 N ATOM 159 NH2 ARG A 10 -6.046 -7.402 -3.864 1.00 0.00 N ATOM 0 H ARG A 10 -2.247 -7.628 0.573 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.760 -9.024 1.448 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.146 -11.295 0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.868 -11.271 0.532 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.367 -9.573 -1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.550 -10.824 -1.852 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.180 -9.355 -0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.014 -8.073 -0.640 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.900 -9.481 -3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.262 -6.822 -0.832 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.099 -5.780 -1.989 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.977 -8.133 -4.572 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.500 -6.516 -4.088 1.00 0.00 H new ATOM 173 N ARG A 11 -2.018 -11.419 2.581 1.00 0.00 N ATOM 174 CA ARG A 11 -1.537 -12.093 3.787 1.00 0.00 C ATOM 175 C ARG A 11 -0.122 -12.625 3.581 1.00 0.00 C ATOM 176 O ARG A 11 0.229 -13.689 4.090 1.00 0.00 O ATOM 177 CB ARG A 11 -2.472 -13.254 4.142 1.00 0.00 C ATOM 178 CG ARG A 11 -2.634 -14.184 2.927 1.00 0.00 C ATOM 179 CD ARG A 11 -4.105 -14.250 2.510 1.00 0.00 C ATOM 180 NE ARG A 11 -4.592 -12.917 2.169 1.00 0.00 N ATOM 181 CZ ARG A 11 -5.875 -12.702 1.899 1.00 0.00 C ATOM 182 NH1 ARG A 11 -6.725 -13.693 1.937 1.00 0.00 N ATOM 183 NH2 ARG A 11 -6.287 -11.503 1.597 1.00 0.00 N ATOM 0 H ARG A 11 -2.101 -12.022 1.763 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.524 -11.370 4.602 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.069 -13.812 4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.444 -12.869 4.449 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.028 -13.820 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.272 -15.182 3.172 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.219 -14.916 1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.702 -14.667 3.321 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.936 -12.137 2.137 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.404 -14.632 2.174 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.710 -13.528 1.730 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.624 -10.728 1.568 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.272 -11.339 1.390 1.00 0.00 H new ATOM 197 N PHE A 12 0.688 -11.878 2.833 1.00 0.00 N ATOM 198 CA PHE A 12 2.065 -12.286 2.568 1.00 0.00 C ATOM 199 C PHE A 12 2.985 -11.070 2.538 1.00 0.00 C ATOM 200 O PHE A 12 2.531 -9.945 2.323 1.00 0.00 O ATOM 201 CB PHE A 12 2.144 -13.022 1.229 1.00 0.00 C ATOM 202 CG PHE A 12 1.485 -14.375 1.356 1.00 0.00 C ATOM 203 CD1 PHE A 12 2.142 -15.413 2.028 1.00 0.00 C ATOM 204 CD2 PHE A 12 0.218 -14.592 0.801 1.00 0.00 C ATOM 205 CE1 PHE A 12 1.533 -16.667 2.146 1.00 0.00 C ATOM 206 CE2 PHE A 12 -0.392 -15.848 0.919 1.00 0.00 C ATOM 207 CZ PHE A 12 0.265 -16.885 1.591 1.00 0.00 C ATOM 0 H PHE A 12 0.417 -10.994 2.403 1.00 0.00 H new ATOM 0 HA PHE A 12 2.388 -12.953 3.367 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.652 -12.438 0.452 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.185 -13.140 0.928 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.120 -15.245 2.456 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.289 -13.792 0.282 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.040 -17.467 2.665 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.369 -16.016 0.491 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.205 -17.853 1.682 1.00 0.00 H new ATOM 217 N CYS A 13 4.276 -11.298 2.758 1.00 0.00 N ATOM 218 CA CYS A 13 5.245 -10.208 2.753 1.00 0.00 C ATOM 219 C CYS A 13 6.636 -10.714 2.383 1.00 0.00 C ATOM 220 O CYS A 13 6.943 -11.893 2.565 1.00 0.00 O ATOM 221 CB CYS A 13 5.292 -9.545 4.131 1.00 0.00 C ATOM 222 SG CYS A 13 3.711 -8.729 4.463 1.00 0.00 S ATOM 0 H CYS A 13 4.673 -12.220 2.941 1.00 0.00 H new ATOM 0 HA CYS A 13 4.931 -9.479 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.496 -10.291 4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.103 -8.818 4.169 1.00 0.00 H new ATOM 227 N VAL A 14 7.471 -9.816 1.867 1.00 0.00 N ATOM 228 CA VAL A 14 8.831 -10.185 1.475 1.00 0.00 C ATOM 229 C VAL A 14 9.732 -8.954 1.459 1.00 0.00 C ATOM 230 O VAL A 14 9.283 -7.853 1.148 1.00 0.00 O ATOM 231 CB VAL A 14 8.827 -10.834 0.087 1.00 0.00 C ATOM 232 CG1 VAL A 14 10.269 -11.030 -0.392 1.00 0.00 C ATOM 233 CG2 VAL A 14 8.128 -12.194 0.155 1.00 0.00 C ATOM 0 H VAL A 14 7.234 -8.836 1.711 1.00 0.00 H new ATOM 0 HA VAL A 14 9.215 -10.899 2.203 1.00 0.00 H new ATOM 0 HB VAL A 14 8.295 -10.186 -0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.265 -11.492 -1.379 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.769 -10.063 -0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.800 -11.675 0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.127 -12.652 -0.834 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.658 -12.841 0.854 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.101 -12.059 0.493 1.00 0.00 H new ATOM 243 N CYS A 15 11.004 -9.150 1.803 1.00 0.00 N ATOM 244 CA CYS A 15 11.962 -8.046 1.832 1.00 0.00 C ATOM 245 C CYS A 15 13.079 -8.260 0.818 1.00 0.00 C ATOM 246 O CYS A 15 13.277 -9.369 0.323 1.00 0.00 O ATOM 247 CB CYS A 15 12.558 -7.907 3.241 1.00 0.00 C ATOM 248 SG CYS A 15 12.091 -6.306 3.950 1.00 0.00 S ATOM 0 H CYS A 15 11.393 -10.056 2.064 1.00 0.00 H new ATOM 0 HA CYS A 15 11.432 -7.131 1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.200 -8.716 3.878 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.644 -7.993 3.197 1.00 0.00 H new ATOM 253 N VAL A 16 13.801 -7.180 0.518 1.00 0.00 N ATOM 254 CA VAL A 16 14.907 -7.239 -0.442 1.00 0.00 C ATOM 255 C VAL A 16 15.567 -8.616 -0.434 1.00 0.00 C ATOM 256 O VAL A 16 15.839 -9.113 0.648 1.00 0.00 O ATOM 257 CB VAL A 16 15.951 -6.174 -0.104 1.00 0.00 C ATOM 258 CG1 VAL A 16 15.267 -4.815 0.044 1.00 0.00 C ATOM 259 CG2 VAL A 16 16.650 -6.539 1.210 1.00 0.00 C ATOM 260 OXT VAL A 16 15.790 -9.151 -1.507 1.00 0.00 O ATOM 0 H VAL A 16 13.642 -6.257 0.923 1.00 0.00 H new ATOM 0 HA VAL A 16 14.501 -7.053 -1.436 1.00 0.00 H new ATOM 0 HB VAL A 16 16.688 -6.124 -0.906 1.00 0.00 H new ATOM 0 HG11 VAL A 16 16.012 -4.057 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 16 14.772 -4.553 -0.891 1.00 0.00 H new ATOM 0 HG13 VAL A 16 14.528 -4.865 0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.394 -5.779 1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 16 15.913 -6.591 2.012 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.141 -7.507 1.105 1.00 0.00 H new