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 30:sc= -0.448 USER MOD ----------------------------------------------------------------- ATOM 65 N LEU A 5 13.427 -2.743 0.214 1.00 0.00 N ATOM 66 CA LEU A 5 12.186 -2.935 -0.528 1.00 0.00 C ATOM 67 C LEU A 5 11.379 -4.067 0.096 1.00 0.00 C ATOM 68 O LEU A 5 11.578 -5.237 -0.237 1.00 0.00 O ATOM 69 CB LEU A 5 12.503 -3.261 -1.991 1.00 0.00 C ATOM 70 CG LEU A 5 11.207 -3.466 -2.782 1.00 0.00 C ATOM 71 CD1 LEU A 5 10.340 -2.203 -2.704 1.00 0.00 C ATOM 72 CD2 LEU A 5 11.554 -3.760 -4.247 1.00 0.00 C ATOM 0 HA LEU A 5 11.598 -2.018 -0.487 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.083 -2.451 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.117 -4.160 -2.046 1.00 0.00 H new ATOM 0 HG LEU A 5 10.653 -4.303 -2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.421 -2.357 -3.269 1.00 0.00 H new ATOM 0 HD12 LEU A 5 10.095 -1.993 -1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.887 -1.359 -3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.636 -3.907 -4.816 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.109 -2.920 -4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.164 -4.662 -4.303 1.00 0.00 H new ATOM 84 N CYS A 6 10.482 -3.715 1.017 1.00 0.00 N ATOM 85 CA CYS A 6 9.664 -4.716 1.701 1.00 0.00 C ATOM 86 C CYS A 6 8.193 -4.586 1.331 1.00 0.00 C ATOM 87 O CYS A 6 7.522 -3.628 1.720 1.00 0.00 O ATOM 88 CB CYS A 6 9.829 -4.576 3.215 1.00 0.00 C ATOM 89 SG CYS A 6 11.520 -4.052 3.590 1.00 0.00 S ATOM 0 H CYS A 6 10.304 -2.753 1.305 1.00 0.00 H new ATOM 0 HA CYS A 6 10.006 -5.701 1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.117 -3.848 3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.614 -5.526 3.705 1.00 0.00 H new ATOM 94 N TYR A 7 7.694 -5.572 0.594 1.00 0.00 N ATOM 95 CA TYR A 7 6.295 -5.583 0.188 1.00 0.00 C ATOM 96 C TYR A 7 5.453 -6.267 1.256 1.00 0.00 C ATOM 97 O TYR A 7 5.933 -7.171 1.944 1.00 0.00 O ATOM 98 CB TYR A 7 6.141 -6.327 -1.134 1.00 0.00 C ATOM 99 CG TYR A 7 6.742 -5.494 -2.231 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.108 -4.313 -2.625 1.00 0.00 C ATOM 101 CD2 TYR A 7 7.930 -5.894 -2.844 1.00 0.00 C ATOM 102 CE1 TYR A 7 6.665 -3.527 -3.637 1.00 0.00 C ATOM 103 CE2 TYR A 7 8.490 -5.111 -3.855 1.00 0.00 C ATOM 104 CZ TYR A 7 7.858 -3.924 -4.254 1.00 0.00 C ATOM 105 OH TYR A 7 8.409 -3.151 -5.256 1.00 0.00 O ATOM 0 H TYR A 7 8.236 -6.372 0.267 1.00 0.00 H new ATOM 0 HA TYR A 7 5.956 -4.555 0.063 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.637 -7.296 -1.082 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.088 -6.518 -1.339 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.188 -4.008 -2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.416 -6.808 -2.537 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.176 -2.614 -3.943 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.410 -5.419 -4.330 1.00 0.00 H new ATOM 0 HH TYR A 7 8.178 -2.210 -5.108 1.00 0.00 H new ATOM 115 N CYS A 8 4.203 -5.838 1.391 1.00 0.00 N ATOM 116 CA CYS A 8 3.310 -6.429 2.381 1.00 0.00 C ATOM 117 C CYS A 8 1.860 -6.380 1.913 1.00 0.00 C ATOM 118 O CYS A 8 1.174 -5.369 2.072 1.00 0.00 O ATOM 119 CB CYS A 8 3.457 -5.704 3.723 1.00 0.00 C ATOM 120 SG CYS A 8 3.300 -6.902 5.076 1.00 0.00 S ATOM 0 H CYS A 8 3.788 -5.091 0.834 1.00 0.00 H new ATOM 0 HA CYS A 8 3.589 -7.475 2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.425 -5.205 3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.694 -4.931 3.817 1.00 0.00 H new ATOM 125 N ARG A 9 1.406 -7.490 1.342 1.00 0.00 N ATOM 126 CA ARG A 9 0.035 -7.593 0.853 1.00 0.00 C ATOM 127 C ARG A 9 -0.756 -8.568 1.720 1.00 0.00 C ATOM 128 O ARG A 9 -1.168 -9.633 1.260 1.00 0.00 O ATOM 129 CB ARG A 9 0.034 -8.079 -0.599 1.00 0.00 C ATOM 130 CG ARG A 9 -1.373 -7.942 -1.196 1.00 0.00 C ATOM 131 CD ARG A 9 -1.652 -6.482 -1.573 1.00 0.00 C ATOM 132 NE ARG A 9 -0.504 -5.898 -2.256 1.00 0.00 N ATOM 133 CZ ARG A 9 -0.436 -4.592 -2.493 1.00 0.00 C ATOM 134 NH1 ARG A 9 -1.409 -3.811 -2.113 1.00 0.00 N ATOM 135 NH2 ARG A 9 0.600 -4.095 -3.107 1.00 0.00 N ATOM 0 H ARG A 9 1.967 -8.331 1.206 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.432 -6.609 0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.745 -7.498 -1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.357 -9.119 -0.644 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.464 -8.576 -2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.116 -8.287 -0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.530 -6.429 -2.217 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.879 -5.906 -0.676 1.00 0.00 H new ATOM 0 HE ARG A 9 0.260 -6.502 -2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.220 -4.203 -1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.359 -2.808 -2.294 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.358 -4.708 -3.406 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.653 -3.093 -3.289 1.00 0.00 H new ATOM 149 N ARG A 10 -0.959 -8.196 2.979 1.00 0.00 N ATOM 150 CA ARG A 10 -1.699 -9.040 3.910 1.00 0.00 C ATOM 151 C ARG A 10 -1.090 -10.438 3.979 1.00 0.00 C ATOM 152 O ARG A 10 -0.098 -10.659 4.675 1.00 0.00 O ATOM 153 CB ARG A 10 -3.162 -9.142 3.473 1.00 0.00 C ATOM 154 CG ARG A 10 -3.822 -7.765 3.571 1.00 0.00 C ATOM 155 CD ARG A 10 -5.339 -7.912 3.442 1.00 0.00 C ATOM 156 NE ARG A 10 -5.691 -8.363 2.097 1.00 0.00 N ATOM 157 CZ ARG A 10 -5.799 -9.657 1.807 1.00 0.00 C ATOM 158 NH1 ARG A 10 -5.592 -10.557 2.731 1.00 0.00 N ATOM 159 NH2 ARG A 10 -6.114 -10.029 0.596 1.00 0.00 N ATOM 0 H ARG A 10 -0.623 -7.319 3.377 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.643 -8.586 4.899 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.222 -9.514 2.450 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.692 -9.856 4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.572 -7.298 4.523 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.442 -7.112 2.786 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.706 -8.625 4.180 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.823 -6.958 3.652 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.857 -7.672 1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.347 -10.268 3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.676 -11.548 2.505 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.277 -9.328 -0.127 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.197 -11.021 0.372 1.00 0.00 H new ATOM 173 N ARG A 11 -1.696 -11.376 3.261 1.00 0.00 N ATOM 174 CA ARG A 11 -1.214 -12.755 3.252 1.00 0.00 C ATOM 175 C ARG A 11 0.262 -12.819 2.874 1.00 0.00 C ATOM 176 O ARG A 11 0.994 -13.685 3.353 1.00 0.00 O ATOM 177 CB ARG A 11 -2.028 -13.582 2.253 1.00 0.00 C ATOM 178 CG ARG A 11 -3.420 -13.853 2.824 1.00 0.00 C ATOM 179 CD ARG A 11 -4.333 -14.384 1.715 1.00 0.00 C ATOM 180 NE ARG A 11 -3.560 -15.179 0.764 1.00 0.00 N ATOM 181 CZ ARG A 11 -4.157 -16.026 -0.067 1.00 0.00 C ATOM 182 NH1 ARG A 11 -5.455 -16.164 -0.040 1.00 0.00 N ATOM 183 NH2 ARG A 11 -3.445 -16.726 -0.909 1.00 0.00 N ATOM 0 H ARG A 11 -2.518 -11.210 2.680 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.333 -13.161 4.256 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.110 -13.049 1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.520 -14.524 2.046 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.357 -14.578 3.636 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.836 -12.938 3.245 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.127 -14.992 2.148 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.813 -13.552 1.199 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.545 -15.082 0.738 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.012 -15.621 0.620 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.912 -16.815 -0.679 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.430 -16.622 -0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.903 -17.376 -1.547 1.00 0.00 H new ATOM 197 N PHE A 12 0.691 -11.907 2.007 1.00 0.00 N ATOM 198 CA PHE A 12 2.085 -11.882 1.562 1.00 0.00 C ATOM 199 C PHE A 12 2.851 -10.741 2.228 1.00 0.00 C ATOM 200 O PHE A 12 2.290 -9.683 2.501 1.00 0.00 O ATOM 201 CB PHE A 12 2.133 -11.719 0.036 1.00 0.00 C ATOM 202 CG PHE A 12 3.252 -12.556 -0.538 1.00 0.00 C ATOM 203 CD1 PHE A 12 4.569 -12.082 -0.511 1.00 0.00 C ATOM 204 CD2 PHE A 12 2.972 -13.806 -1.100 1.00 0.00 C ATOM 205 CE1 PHE A 12 5.604 -12.858 -1.045 1.00 0.00 C ATOM 206 CE2 PHE A 12 4.006 -14.584 -1.636 1.00 0.00 C ATOM 207 CZ PHE A 12 5.324 -14.108 -1.607 1.00 0.00 C ATOM 0 H PHE A 12 0.102 -11.181 1.600 1.00 0.00 H new ATOM 0 HA PHE A 12 2.557 -12.822 1.847 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.181 -12.021 -0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.283 -10.671 -0.221 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.786 -11.117 -0.078 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.956 -14.172 -1.121 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.620 -12.491 -1.023 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.788 -15.548 -2.071 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.123 -14.706 -2.019 1.00 0.00 H new ATOM 217 N CYS A 13 4.140 -10.967 2.480 1.00 0.00 N ATOM 218 CA CYS A 13 4.978 -9.949 3.103 1.00 0.00 C ATOM 219 C CYS A 13 6.434 -10.405 3.151 1.00 0.00 C ATOM 220 O CYS A 13 6.741 -11.472 3.683 1.00 0.00 O ATOM 221 CB CYS A 13 4.481 -9.640 4.520 1.00 0.00 C ATOM 222 SG CYS A 13 5.012 -7.973 4.993 1.00 0.00 S ATOM 0 H CYS A 13 4.622 -11.840 2.263 1.00 0.00 H new ATOM 0 HA CYS A 13 4.915 -9.043 2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.394 -9.713 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.876 -10.373 5.224 1.00 0.00 H new ATOM 227 N VAL A 14 7.325 -9.587 2.593 1.00 0.00 N ATOM 228 CA VAL A 14 8.748 -9.917 2.576 1.00 0.00 C ATOM 229 C VAL A 14 9.569 -8.775 1.992 1.00 0.00 C ATOM 230 O VAL A 14 9.044 -7.911 1.285 1.00 0.00 O ATOM 231 CB VAL A 14 8.985 -11.189 1.755 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.709 -10.906 0.277 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.438 -11.641 1.920 1.00 0.00 C ATOM 0 H VAL A 14 7.089 -8.699 2.151 1.00 0.00 H new ATOM 0 HA VAL A 14 9.066 -10.082 3.605 1.00 0.00 H new ATOM 0 HB VAL A 14 8.315 -11.974 2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.878 -11.812 -0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.675 -10.584 0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.377 -10.120 -0.074 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.606 -12.546 1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.106 -10.854 1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.638 -11.846 2.972 1.00 0.00 H new ATOM 243 N CYS A 15 10.861 -8.780 2.300 1.00 0.00 N ATOM 244 CA CYS A 15 11.771 -7.745 1.814 1.00 0.00 C ATOM 245 C CYS A 15 12.940 -8.361 1.053 1.00 0.00 C ATOM 246 O CYS A 15 13.147 -9.572 1.093 1.00 0.00 O ATOM 247 CB CYS A 15 12.292 -6.916 2.992 1.00 0.00 C ATOM 248 SG CYS A 15 12.678 -5.239 2.434 1.00 0.00 S ATOM 0 H CYS A 15 11.304 -9.489 2.884 1.00 0.00 H new ATOM 0 HA CYS A 15 11.222 -7.097 1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.545 -6.883 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.182 -7.384 3.413 1.00 0.00 H new ATOM 253 N VAL A 16 13.695 -7.511 0.355 1.00 0.00 N ATOM 254 CA VAL A 16 14.844 -7.973 -0.425 1.00 0.00 C ATOM 255 C VAL A 16 15.507 -9.182 0.235 1.00 0.00 C ATOM 256 O VAL A 16 15.757 -10.150 -0.465 1.00 0.00 O ATOM 257 CB VAL A 16 15.867 -6.842 -0.563 1.00 0.00 C ATOM 258 CG1 VAL A 16 16.586 -6.630 0.771 1.00 0.00 C ATOM 259 CG2 VAL A 16 16.889 -7.209 -1.642 1.00 0.00 C ATOM 260 OXT VAL A 16 15.751 -9.122 1.429 1.00 0.00 O ATOM 0 H VAL A 16 13.533 -6.505 0.314 1.00 0.00 H new ATOM 0 HA VAL A 16 14.487 -8.270 -1.411 1.00 0.00 H new ATOM 0 HB VAL A 16 15.353 -5.923 -0.844 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.313 -5.824 0.668 1.00 0.00 H new ATOM 0 HG12 VAL A 16 15.858 -6.367 1.539 1.00 0.00 H new ATOM 0 HG13 VAL A 16 17.099 -7.548 1.057 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.618 -6.405 -1.741 1.00 0.00 H new ATOM 0 HG22 VAL A 16 17.400 -8.130 -1.361 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.377 -7.354 -2.593 1.00 0.00 H new