USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 8 TYR OH : rot 13:sc= 0.92 USER MOD Single : A 20 TYR OH : rot -24:sc= 0.208 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.048 -3.351 0.795 1.00 0.00 N ATOM 33 CA CYS A 3 -3.950 -2.468 1.950 1.00 0.00 C ATOM 34 C CYS A 3 -5.220 -1.606 2.052 1.00 0.00 C ATOM 35 O CYS A 3 -6.090 -1.709 1.186 1.00 0.00 O ATOM 36 CB CYS A 3 -2.669 -1.643 1.785 1.00 0.00 C ATOM 37 SG CYS A 3 -1.167 -2.652 1.717 1.00 0.00 S ATOM 0 HA CYS A 3 -3.886 -3.021 2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.742 -1.051 0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.589 -0.941 2.615 1.00 0.00 H new ATOM 42 N PRO A 4 -5.370 -0.760 3.088 1.00 0.00 N ATOM 43 CA PRO A 4 -6.512 0.135 3.218 1.00 0.00 C ATOM 44 C PRO A 4 -6.599 1.139 2.063 1.00 0.00 C ATOM 45 O PRO A 4 -5.589 1.469 1.444 1.00 0.00 O ATOM 46 CB PRO A 4 -6.337 0.843 4.565 1.00 0.00 C ATOM 47 CG PRO A 4 -5.477 -0.135 5.363 1.00 0.00 C ATOM 48 CD PRO A 4 -4.546 -0.678 4.283 1.00 0.00 C ATOM 0 HA PRO A 4 -7.447 -0.424 3.177 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.847 1.810 4.451 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.295 1.026 5.051 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.929 0.361 6.164 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.073 -0.923 5.824 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.692 -0.019 4.130 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.149 -1.655 4.558 1.00 0.00 H new ATOM 56 N ALA A 5 -7.817 1.618 1.783 1.00 0.00 N ATOM 57 CA ALA A 5 -8.130 2.477 0.646 1.00 0.00 C ATOM 58 C ALA A 5 -7.254 3.731 0.579 1.00 0.00 C ATOM 59 O ALA A 5 -6.820 4.106 -0.508 1.00 0.00 O ATOM 60 CB ALA A 5 -9.610 2.861 0.692 1.00 0.00 C ATOM 0 H ALA A 5 -8.632 1.410 2.360 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.916 1.908 -0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.846 3.503 -0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.221 1.960 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.819 3.394 1.619 1.00 0.00 H new ATOM 66 N VAL A 6 -7.000 4.368 1.731 1.00 0.00 N ATOM 67 CA VAL A 6 -6.223 5.601 1.852 1.00 0.00 C ATOM 68 C VAL A 6 -4.865 5.512 1.145 1.00 0.00 C ATOM 69 O VAL A 6 -4.394 6.506 0.595 1.00 0.00 O ATOM 70 CB VAL A 6 -6.087 5.989 3.337 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.196 5.021 4.125 1.00 0.00 C ATOM 72 CG2 VAL A 6 -5.549 7.417 3.496 1.00 0.00 C ATOM 0 H VAL A 6 -7.342 4.026 2.629 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.764 6.395 1.338 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.094 5.932 3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.137 5.345 5.164 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.620 4.018 4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.196 5.011 3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.465 7.658 4.556 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.567 7.490 3.029 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.232 8.119 3.017 1.00 0.00 H new ATOM 82 N CYS A 7 -4.247 4.322 1.153 1.00 0.00 N ATOM 83 CA CYS A 7 -2.970 4.063 0.505 1.00 0.00 C ATOM 84 C CYS A 7 -3.023 4.418 -0.983 1.00 0.00 C ATOM 85 O CYS A 7 -2.092 5.021 -1.510 1.00 0.00 O ATOM 86 CB CYS A 7 -2.585 2.589 0.689 1.00 0.00 C ATOM 87 SG CYS A 7 -2.398 2.040 2.403 1.00 0.00 S ATOM 0 H CYS A 7 -4.635 3.503 1.621 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.213 4.694 0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.344 1.971 0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.647 2.408 0.164 1.00 0.00 H new ATOM 92 N TYR A 8 -4.116 4.034 -1.653 1.00 0.00 N ATOM 93 CA TYR A 8 -4.290 4.163 -3.092 1.00 0.00 C ATOM 94 C TYR A 8 -4.996 5.478 -3.418 1.00 0.00 C ATOM 95 O TYR A 8 -4.464 6.302 -4.159 1.00 0.00 O ATOM 96 CB TYR A 8 -5.088 2.960 -3.617 1.00 0.00 C ATOM 97 CG TYR A 8 -4.551 1.618 -3.160 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.566 0.950 -3.910 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.013 1.055 -1.957 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.071 -0.292 -3.475 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.489 -0.166 -1.506 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.533 -0.852 -2.270 1.00 0.00 C ATOM 103 OH TYR A 8 -3.067 -2.059 -1.837 1.00 0.00 O ATOM 0 H TYR A 8 -4.922 3.614 -1.190 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.316 4.175 -3.582 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.124 3.055 -3.293 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.091 2.987 -4.707 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.190 1.392 -4.821 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.772 1.563 -1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.335 -0.817 -4.067 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.823 -0.580 -0.566 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.276 -2.310 -2.358 1.00 0.00 H new ATOM 194 N CYS A 15 2.181 3.981 2.815 1.00 0.00 N ATOM 195 CA CYS A 15 2.018 2.540 2.952 1.00 0.00 C ATOM 196 C CYS A 15 3.138 1.866 2.152 1.00 0.00 C ATOM 197 O CYS A 15 3.626 2.461 1.191 1.00 0.00 O ATOM 198 CB CYS A 15 0.632 2.129 2.438 1.00 0.00 C ATOM 199 SG CYS A 15 -0.770 3.077 3.085 1.00 0.00 S ATOM 0 HA CYS A 15 2.084 2.231 3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.630 2.212 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.475 1.077 2.677 1.00 0.00 H new ATOM 204 N PRO A 16 3.576 0.651 2.527 1.00 0.00 N ATOM 205 CA PRO A 16 4.725 0.003 1.913 1.00 0.00 C ATOM 206 C PRO A 16 4.466 -0.378 0.454 1.00 0.00 C ATOM 207 O PRO A 16 3.319 -0.500 0.024 1.00 0.00 O ATOM 208 CB PRO A 16 5.017 -1.229 2.777 1.00 0.00 C ATOM 209 CG PRO A 16 3.658 -1.550 3.395 1.00 0.00 C ATOM 210 CD PRO A 16 3.059 -0.162 3.615 1.00 0.00 C ATOM 0 HA PRO A 16 5.580 0.679 1.877 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.394 -2.059 2.180 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.767 -1.018 3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.043 -2.157 2.730 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.757 -2.102 4.330 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.970 -0.196 3.599 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.351 0.244 4.584 1.00 0.00 H new ATOM 218 N ASP A 17 5.558 -0.569 -0.296 1.00 0.00 N ATOM 219 CA ASP A 17 5.556 -0.902 -1.717 1.00 0.00 C ATOM 220 C ASP A 17 4.677 -2.114 -2.026 1.00 0.00 C ATOM 221 O ASP A 17 4.029 -2.142 -3.069 1.00 0.00 O ATOM 222 CB ASP A 17 6.990 -1.150 -2.194 1.00 0.00 C ATOM 223 CG ASP A 17 7.869 0.086 -2.017 1.00 0.00 C ATOM 224 OD1 ASP A 17 8.425 0.232 -0.907 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.965 0.862 -2.992 1.00 0.00 O ATOM 0 H ASP A 17 6.500 -0.492 0.089 1.00 0.00 H new ATOM 0 HA ASP A 17 5.132 -0.053 -2.254 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.419 -1.984 -1.638 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.978 -1.440 -3.245 1.00 0.00 H new ATOM 230 N VAL A 18 4.656 -3.098 -1.117 1.00 0.00 N ATOM 231 CA VAL A 18 3.859 -4.318 -1.205 1.00 0.00 C ATOM 232 C VAL A 18 2.408 -4.017 -1.598 1.00 0.00 C ATOM 233 O VAL A 18 1.831 -4.748 -2.401 1.00 0.00 O ATOM 234 CB VAL A 18 3.933 -5.078 0.134 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.069 -6.347 0.108 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.378 -5.486 0.457 1.00 0.00 C ATOM 0 H VAL A 18 5.219 -3.059 -0.267 1.00 0.00 H new ATOM 0 HA VAL A 18 4.272 -4.949 -1.992 1.00 0.00 H new ATOM 0 HB VAL A 18 3.559 -4.399 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.145 -6.858 1.068 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.030 -6.076 -0.078 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.419 -7.009 -0.684 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.402 -6.020 1.407 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.759 -6.133 -0.333 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.001 -4.594 0.527 1.00 0.00 H new ATOM 246 N CYS A 19 1.828 -2.944 -1.045 1.00 0.00 N ATOM 247 CA CYS A 19 0.467 -2.511 -1.334 1.00 0.00 C ATOM 248 C CYS A 19 0.248 -2.297 -2.830 1.00 0.00 C ATOM 249 O CYS A 19 -0.766 -2.727 -3.376 1.00 0.00 O ATOM 250 CB CYS A 19 0.171 -1.206 -0.584 1.00 0.00 C ATOM 251 SG CYS A 19 0.293 -1.312 1.217 1.00 0.00 S ATOM 0 H CYS A 19 2.306 -2.345 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.211 -3.298 -1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.861 -0.439 -0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.834 -0.875 -0.846 1.00 0.00 H new ATOM 256 N TYR A 20 1.198 -1.620 -3.481 1.00 0.00 N ATOM 257 CA TYR A 20 1.072 -1.136 -4.847 1.00 0.00 C ATOM 258 C TYR A 20 1.559 -2.186 -5.846 1.00 0.00 C ATOM 259 O TYR A 20 0.966 -2.341 -6.911 1.00 0.00 O ATOM 260 CB TYR A 20 1.844 0.185 -4.967 1.00 0.00 C ATOM 261 CG TYR A 20 1.538 1.172 -3.851 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.205 1.535 -3.579 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.574 1.692 -3.052 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.090 2.405 -2.517 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.280 2.570 -1.994 1.00 0.00 C ATOM 266 CZ TYR A 20 0.947 2.925 -1.723 1.00 0.00 C ATOM 267 OH TYR A 20 0.656 3.775 -0.696 1.00 0.00 O ATOM 0 H TYR A 20 2.097 -1.391 -3.056 1.00 0.00 H new ATOM 0 HA TYR A 20 0.024 -0.953 -5.086 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.913 -0.027 -4.970 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.608 0.648 -5.925 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.594 1.142 -4.190 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.599 1.415 -3.253 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.115 2.675 -2.310 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.079 2.972 -1.389 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.201 4.217 -0.870 1.00 0.00 H new ATOM 277 N VAL A 21 2.626 -2.915 -5.495 1.00 0.00 N ATOM 278 CA VAL A 21 3.149 -4.023 -6.282 1.00 0.00 C ATOM 279 C VAL A 21 2.118 -5.155 -6.328 1.00 0.00 C ATOM 280 O VAL A 21 1.809 -5.669 -7.401 1.00 0.00 O ATOM 281 CB VAL A 21 4.496 -4.483 -5.693 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.016 -5.748 -6.389 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.554 -3.381 -5.845 1.00 0.00 C ATOM 0 H VAL A 21 3.155 -2.743 -4.640 1.00 0.00 H new ATOM 0 HA VAL A 21 3.330 -3.705 -7.309 1.00 0.00 H new ATOM 0 HB VAL A 21 4.323 -4.700 -4.639 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.968 -6.042 -5.946 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.294 -6.555 -6.265 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.156 -5.547 -7.451 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.499 -3.723 -5.423 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.690 -3.151 -6.902 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.225 -2.485 -5.318 1.00 0.00 H new