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 13.328 -3.013 1.995 1.00 0.00 N ATOM 66 CA LEU A 5 12.045 -2.847 1.314 1.00 0.00 C ATOM 67 C LEU A 5 11.180 -4.083 1.526 1.00 0.00 C ATOM 68 O LEU A 5 11.268 -5.049 0.768 1.00 0.00 O ATOM 69 CB LEU A 5 12.272 -2.629 -0.183 1.00 0.00 C ATOM 70 CG LEU A 5 13.419 -1.637 -0.389 1.00 0.00 C ATOM 71 CD1 LEU A 5 13.626 -1.400 -1.887 1.00 0.00 C ATOM 72 CD2 LEU A 5 13.078 -0.309 0.293 1.00 0.00 C ATOM 0 HA LEU A 5 11.536 -1.977 1.729 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.506 -3.577 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.362 -2.250 -0.648 1.00 0.00 H new ATOM 0 HG LEU A 5 14.332 -2.045 0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.443 -0.693 -2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.870 -2.344 -2.374 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.712 -0.994 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 5 13.896 0.396 0.145 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.165 0.099 -0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.930 -0.475 1.360 1.00 0.00 H new ATOM 84 N CYS A 6 10.349 -4.049 2.566 1.00 0.00 N ATOM 85 CA CYS A 6 9.477 -5.179 2.874 1.00 0.00 C ATOM 86 C CYS A 6 8.096 -4.993 2.271 1.00 0.00 C ATOM 87 O CYS A 6 7.221 -4.366 2.869 1.00 0.00 O ATOM 88 CB CYS A 6 9.359 -5.358 4.387 1.00 0.00 C ATOM 89 SG CYS A 6 10.972 -5.824 5.065 1.00 0.00 S ATOM 0 H CYS A 6 10.262 -3.258 3.204 1.00 0.00 H new ATOM 0 HA CYS A 6 9.923 -6.072 2.436 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.012 -4.433 4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.620 -6.126 4.617 1.00 0.00 H new ATOM 94 N TYR A 7 7.903 -5.561 1.089 1.00 0.00 N ATOM 95 CA TYR A 7 6.620 -5.476 0.410 1.00 0.00 C ATOM 96 C TYR A 7 5.604 -6.360 1.125 1.00 0.00 C ATOM 97 O TYR A 7 5.925 -7.482 1.523 1.00 0.00 O ATOM 98 CB TYR A 7 6.767 -5.930 -1.041 1.00 0.00 C ATOM 99 CG TYR A 7 7.404 -4.824 -1.841 1.00 0.00 C ATOM 100 CD1 TYR A 7 8.792 -4.653 -1.814 1.00 0.00 C ATOM 101 CD2 TYR A 7 6.607 -3.963 -2.599 1.00 0.00 C ATOM 102 CE1 TYR A 7 9.383 -3.621 -2.548 1.00 0.00 C ATOM 103 CE2 TYR A 7 7.195 -2.931 -3.335 1.00 0.00 C ATOM 104 CZ TYR A 7 8.584 -2.760 -3.309 1.00 0.00 C ATOM 105 OH TYR A 7 9.167 -1.737 -4.033 1.00 0.00 O ATOM 0 H TYR A 7 8.617 -6.084 0.582 1.00 0.00 H new ATOM 0 HA TYR A 7 6.275 -4.442 0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.378 -6.831 -1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.791 -6.181 -1.457 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.407 -5.318 -1.226 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.535 -4.095 -2.616 1.00 0.00 H new ATOM 0 HE1 TYR A 7 10.455 -3.488 -2.528 1.00 0.00 H new ATOM 0 HE2 TYR A 7 6.579 -2.267 -3.923 1.00 0.00 H new ATOM 0 HH TYR A 7 8.472 -1.234 -4.506 1.00 0.00 H new ATOM 115 N CYS A 8 4.386 -5.849 1.291 1.00 0.00 N ATOM 116 CA CYS A 8 3.334 -6.601 1.969 1.00 0.00 C ATOM 117 C CYS A 8 2.046 -6.588 1.146 1.00 0.00 C ATOM 118 O CYS A 8 1.400 -5.551 1.003 1.00 0.00 O ATOM 119 CB CYS A 8 3.076 -5.997 3.357 1.00 0.00 C ATOM 120 SG CYS A 8 3.519 -7.197 4.642 1.00 0.00 S ATOM 0 H CYS A 8 4.105 -4.923 0.968 1.00 0.00 H new ATOM 0 HA CYS A 8 3.661 -7.635 2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.660 -5.085 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.027 -5.719 3.453 1.00 0.00 H new ATOM 125 N ARG A 9 1.684 -7.753 0.617 1.00 0.00 N ATOM 126 CA ARG A 9 0.470 -7.883 -0.186 1.00 0.00 C ATOM 127 C ARG A 9 -0.459 -8.921 0.437 1.00 0.00 C ATOM 128 O ARG A 9 -0.074 -10.071 0.638 1.00 0.00 O ATOM 129 CB ARG A 9 0.834 -8.307 -1.614 1.00 0.00 C ATOM 130 CG ARG A 9 -0.430 -8.370 -2.480 1.00 0.00 C ATOM 131 CD ARG A 9 -1.080 -6.985 -2.570 1.00 0.00 C ATOM 132 NE ARG A 9 -0.060 -5.941 -2.533 1.00 0.00 N ATOM 133 CZ ARG A 9 0.645 -5.631 -3.616 1.00 0.00 C ATOM 134 NH1 ARG A 9 0.429 -6.260 -4.739 1.00 0.00 N ATOM 135 NH2 ARG A 9 1.554 -4.696 -3.556 1.00 0.00 N ATOM 0 H ARG A 9 2.211 -8.619 0.729 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.040 -6.920 -0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.544 -7.599 -2.043 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.324 -9.281 -1.600 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.178 -8.727 -3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.136 -9.084 -2.055 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.657 -6.906 -3.491 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.778 -6.850 -1.744 1.00 0.00 H new ATOM 0 HE ARG A 9 0.114 -5.441 -1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.282 -6.990 -4.786 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.971 -6.021 -5.570 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.723 -4.204 -2.678 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.096 -4.457 -4.387 1.00 0.00 H new ATOM 149 N ARG A 10 -1.684 -8.503 0.744 1.00 0.00 N ATOM 150 CA ARG A 10 -2.658 -9.406 1.349 1.00 0.00 C ATOM 151 C ARG A 10 -2.100 -10.013 2.634 1.00 0.00 C ATOM 152 O ARG A 10 -1.815 -9.298 3.594 1.00 0.00 O ATOM 153 CB ARG A 10 -3.022 -10.520 0.365 1.00 0.00 C ATOM 154 CG ARG A 10 -3.868 -9.948 -0.782 1.00 0.00 C ATOM 155 CD ARG A 10 -5.350 -9.973 -0.397 1.00 0.00 C ATOM 156 NE ARG A 10 -6.166 -9.477 -1.500 1.00 0.00 N ATOM 157 CZ ARG A 10 -7.448 -9.811 -1.612 1.00 0.00 C ATOM 158 NH1 ARG A 10 -7.996 -10.598 -0.728 1.00 0.00 N ATOM 159 NH2 ARG A 10 -8.157 -9.352 -2.605 1.00 0.00 N ATOM 0 H ARG A 10 -2.023 -7.554 0.586 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.554 -8.835 1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.116 -10.976 -0.033 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.575 -11.306 0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.557 -8.926 -1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.709 -10.531 -1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.650 -10.989 -0.142 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.513 -9.360 0.490 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.745 -8.863 -2.198 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.441 -10.957 0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.980 -10.854 -0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.728 -8.737 -3.296 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.141 -9.608 -2.691 1.00 0.00 H new ATOM 173 N ARG A 11 -1.949 -11.336 2.645 1.00 0.00 N ATOM 174 CA ARG A 11 -1.427 -12.032 3.820 1.00 0.00 C ATOM 175 C ARG A 11 -0.020 -12.555 3.551 1.00 0.00 C ATOM 176 O ARG A 11 0.396 -13.565 4.117 1.00 0.00 O ATOM 177 CB ARG A 11 -2.346 -13.201 4.182 1.00 0.00 C ATOM 178 CG ARG A 11 -3.716 -12.665 4.623 1.00 0.00 C ATOM 179 CD ARG A 11 -4.823 -13.605 4.134 1.00 0.00 C ATOM 180 NE ARG A 11 -5.089 -13.373 2.721 1.00 0.00 N ATOM 181 CZ ARG A 11 -6.077 -14.003 2.094 1.00 0.00 C ATOM 182 NH1 ARG A 11 -6.830 -14.847 2.744 1.00 0.00 N ATOM 183 NH2 ARG A 11 -6.297 -13.778 0.827 1.00 0.00 N ATOM 0 H ARG A 11 -2.179 -11.944 1.859 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.388 -11.327 4.651 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.463 -13.863 3.324 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.901 -13.792 4.983 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.751 -12.581 5.709 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.872 -11.664 4.220 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.526 -14.642 4.291 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.731 -13.443 4.714 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.506 -12.715 2.203 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.661 -15.024 3.734 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.588 -15.330 2.262 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.710 -13.118 0.317 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.056 -14.262 0.347 1.00 0.00 H new ATOM 197 N PHE A 12 0.709 -11.857 2.682 1.00 0.00 N ATOM 198 CA PHE A 12 2.071 -12.256 2.341 1.00 0.00 C ATOM 199 C PHE A 12 3.002 -11.048 2.374 1.00 0.00 C ATOM 200 O PHE A 12 2.586 -9.925 2.090 1.00 0.00 O ATOM 201 CB PHE A 12 2.095 -12.887 0.947 1.00 0.00 C ATOM 202 CG PHE A 12 0.849 -13.719 0.749 1.00 0.00 C ATOM 203 CD1 PHE A 12 0.770 -15.003 1.299 1.00 0.00 C ATOM 204 CD2 PHE A 12 -0.227 -13.204 0.014 1.00 0.00 C ATOM 205 CE1 PHE A 12 -0.385 -15.773 1.115 1.00 0.00 C ATOM 206 CE2 PHE A 12 -1.381 -13.974 -0.169 1.00 0.00 C ATOM 207 CZ PHE A 12 -1.460 -15.259 0.382 1.00 0.00 C ATOM 0 H PHE A 12 0.381 -11.018 2.204 1.00 0.00 H new ATOM 0 HA PHE A 12 2.414 -12.986 3.074 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.151 -12.109 0.185 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.983 -13.509 0.833 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.599 -15.400 1.865 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.166 -12.213 -0.411 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.446 -16.764 1.539 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.211 -13.577 -0.735 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.351 -15.853 0.241 1.00 0.00 H new ATOM 217 N CYS A 13 4.264 -11.283 2.723 1.00 0.00 N ATOM 218 CA CYS A 13 5.241 -10.201 2.790 1.00 0.00 C ATOM 219 C CYS A 13 6.627 -10.703 2.391 1.00 0.00 C ATOM 220 O CYS A 13 6.900 -11.901 2.444 1.00 0.00 O ATOM 221 CB CYS A 13 5.280 -9.621 4.211 1.00 0.00 C ATOM 222 SG CYS A 13 5.374 -7.813 4.131 1.00 0.00 S ATOM 0 H CYS A 13 4.631 -12.204 2.962 1.00 0.00 H new ATOM 0 HA CYS A 13 4.943 -9.419 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.390 -9.924 4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.140 -10.016 4.752 1.00 0.00 H new ATOM 227 N VAL A 14 7.499 -9.779 1.989 1.00 0.00 N ATOM 228 CA VAL A 14 8.852 -10.156 1.584 1.00 0.00 C ATOM 229 C VAL A 14 9.770 -8.939 1.547 1.00 0.00 C ATOM 230 O VAL A 14 9.364 -7.858 1.122 1.00 0.00 O ATOM 231 CB VAL A 14 8.817 -10.812 0.202 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.330 -9.798 -0.833 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.226 -11.282 -0.172 1.00 0.00 C ATOM 0 H VAL A 14 7.298 -8.780 1.935 1.00 0.00 H new ATOM 0 HA VAL A 14 9.242 -10.863 2.317 1.00 0.00 H new ATOM 0 HB VAL A 14 8.139 -11.665 0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.305 -10.266 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.329 -9.459 -0.567 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.008 -8.945 -0.854 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.204 -11.750 -1.156 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.902 -10.427 -0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.576 -12.004 0.565 1.00 0.00 H new ATOM 243 N CYS A 15 11.013 -9.125 1.995 1.00 0.00 N ATOM 244 CA CYS A 15 11.988 -8.034 2.009 1.00 0.00 C ATOM 245 C CYS A 15 13.141 -8.320 1.055 1.00 0.00 C ATOM 246 O CYS A 15 13.573 -9.464 0.910 1.00 0.00 O ATOM 247 CB CYS A 15 12.533 -7.839 3.427 1.00 0.00 C ATOM 248 SG CYS A 15 11.156 -7.782 4.601 1.00 0.00 S ATOM 0 H CYS A 15 11.366 -10.014 2.350 1.00 0.00 H new ATOM 0 HA CYS A 15 11.484 -7.124 1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.210 -8.654 3.683 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.110 -6.916 3.482 1.00 0.00 H new ATOM 253 N VAL A 16 13.630 -7.269 0.405 1.00 0.00 N ATOM 254 CA VAL A 16 14.734 -7.410 -0.537 1.00 0.00 C ATOM 255 C VAL A 16 14.367 -8.389 -1.648 1.00 0.00 C ATOM 256 O VAL A 16 14.598 -9.574 -1.467 1.00 0.00 O ATOM 257 CB VAL A 16 15.984 -7.905 0.191 1.00 0.00 C ATOM 258 CG1 VAL A 16 17.186 -7.840 -0.752 1.00 0.00 C ATOM 259 CG2 VAL A 16 16.245 -7.018 1.411 1.00 0.00 C ATOM 260 OXT VAL A 16 13.859 -7.940 -2.662 1.00 0.00 O ATOM 0 H VAL A 16 13.282 -6.316 0.512 1.00 0.00 H new ATOM 0 HA VAL A 16 14.936 -6.435 -0.979 1.00 0.00 H new ATOM 0 HB VAL A 16 15.833 -8.935 0.513 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.076 -8.193 -0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.000 -8.470 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 16 17.339 -6.810 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.136 -7.369 1.932 1.00 0.00 H new ATOM 0 HG22 VAL A 16 16.396 -5.988 1.087 1.00 0.00 H new ATOM 0 HG23 VAL A 16 15.389 -7.064 2.084 1.00 0.00 H new