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 -8:sc= 0.446 USER MOD Single : A 20 TYR OH : rot -10:sc= 0.334 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.363 -3.406 1.169 1.00 0.00 N ATOM 33 CA CYS A 3 -3.960 -2.357 2.097 1.00 0.00 C ATOM 34 C CYS A 3 -5.138 -1.390 2.271 1.00 0.00 C ATOM 35 O CYS A 3 -6.067 -1.432 1.464 1.00 0.00 O ATOM 36 CB CYS A 3 -2.715 -1.639 1.560 1.00 0.00 C ATOM 37 SG CYS A 3 -1.235 -2.674 1.436 1.00 0.00 S ATOM 0 HA CYS A 3 -3.701 -2.778 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.943 -1.236 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.495 -0.791 2.208 1.00 0.00 H new ATOM 42 N PRO A 4 -5.134 -0.524 3.300 1.00 0.00 N ATOM 43 CA PRO A 4 -6.176 0.474 3.509 1.00 0.00 C ATOM 44 C PRO A 4 -6.425 1.340 2.271 1.00 0.00 C ATOM 45 O PRO A 4 -5.491 1.663 1.540 1.00 0.00 O ATOM 46 CB PRO A 4 -5.697 1.318 4.693 1.00 0.00 C ATOM 47 CG PRO A 4 -4.866 0.325 5.499 1.00 0.00 C ATOM 48 CD PRO A 4 -4.178 -0.479 4.397 1.00 0.00 C ATOM 0 HA PRO A 4 -7.135 -0.005 3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.103 2.172 4.367 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.531 1.712 5.273 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.148 0.826 6.148 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.487 -0.304 6.137 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.246 -0.005 4.088 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.926 -1.482 4.741 1.00 0.00 H new ATOM 56 N ALA A 5 -7.692 1.710 2.042 1.00 0.00 N ATOM 57 CA ALA A 5 -8.131 2.467 0.875 1.00 0.00 C ATOM 58 C ALA A 5 -7.334 3.759 0.682 1.00 0.00 C ATOM 59 O ALA A 5 -6.984 4.098 -0.447 1.00 0.00 O ATOM 60 CB ALA A 5 -9.626 2.772 1.001 1.00 0.00 C ATOM 0 H ALA A 5 -8.454 1.483 2.681 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.950 1.854 -0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.957 3.338 0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.184 1.838 1.060 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.803 3.358 1.903 1.00 0.00 H new ATOM 66 N VAL A 6 -7.047 4.464 1.786 1.00 0.00 N ATOM 67 CA VAL A 6 -6.321 5.730 1.808 1.00 0.00 C ATOM 68 C VAL A 6 -4.976 5.655 1.072 1.00 0.00 C ATOM 69 O VAL A 6 -4.542 6.651 0.491 1.00 0.00 O ATOM 70 CB VAL A 6 -6.177 6.211 3.265 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.200 5.351 4.075 1.00 0.00 C ATOM 72 CG2 VAL A 6 -5.744 7.679 3.336 1.00 0.00 C ATOM 0 H VAL A 6 -7.326 4.153 2.717 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.900 6.470 1.255 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.167 6.109 3.709 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.136 5.734 5.094 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.554 4.320 4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.214 5.386 3.612 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.653 7.982 4.379 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.782 7.799 2.838 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.489 8.302 2.841 1.00 0.00 H new ATOM 82 N CYS A 7 -4.329 4.480 1.089 1.00 0.00 N ATOM 83 CA CYS A 7 -3.069 4.225 0.403 1.00 0.00 C ATOM 84 C CYS A 7 -3.197 4.492 -1.097 1.00 0.00 C ATOM 85 O CYS A 7 -2.324 5.116 -1.695 1.00 0.00 O ATOM 86 CB CYS A 7 -2.621 2.778 0.645 1.00 0.00 C ATOM 87 SG CYS A 7 -2.342 2.331 2.377 1.00 0.00 S ATOM 0 H CYS A 7 -4.682 3.667 1.594 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.318 4.904 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.375 2.108 0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.700 2.603 0.089 1.00 0.00 H new ATOM 92 N TYR A 8 -4.291 4.011 -1.697 1.00 0.00 N ATOM 93 CA TYR A 8 -4.520 4.064 -3.132 1.00 0.00 C ATOM 94 C TYR A 8 -5.237 5.359 -3.506 1.00 0.00 C ATOM 95 O TYR A 8 -4.773 6.092 -4.377 1.00 0.00 O ATOM 96 CB TYR A 8 -5.339 2.839 -3.554 1.00 0.00 C ATOM 97 CG TYR A 8 -4.730 1.519 -3.122 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.567 1.043 -3.754 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.300 0.786 -2.064 1.00 0.00 C ATOM 100 CE1 TYR A 8 -2.991 -0.171 -3.347 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.735 -0.439 -1.673 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.581 -0.920 -2.314 1.00 0.00 C ATOM 103 OH TYR A 8 -3.035 -2.111 -1.934 1.00 0.00 O ATOM 0 H TYR A 8 -5.052 3.567 -1.183 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.565 4.050 -3.658 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.341 2.921 -3.134 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.447 2.841 -4.639 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.116 1.612 -4.554 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.172 1.166 -1.553 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.093 -0.530 -3.828 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.189 -1.012 -0.878 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.322 -2.358 -2.559 1.00 0.00 H new ATOM 194 N CYS A 15 2.425 3.931 2.530 1.00 0.00 N ATOM 195 CA CYS A 15 2.093 2.547 2.836 1.00 0.00 C ATOM 196 C CYS A 15 3.153 1.642 2.196 1.00 0.00 C ATOM 197 O CYS A 15 3.845 2.094 1.283 1.00 0.00 O ATOM 198 CB CYS A 15 0.693 2.233 2.293 1.00 0.00 C ATOM 199 SG CYS A 15 -0.625 3.328 2.884 1.00 0.00 S ATOM 0 HA CYS A 15 2.086 2.376 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.723 2.281 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.439 1.207 2.560 1.00 0.00 H new ATOM 204 N PRO A 16 3.307 0.382 2.648 1.00 0.00 N ATOM 205 CA PRO A 16 4.285 -0.554 2.107 1.00 0.00 C ATOM 206 C PRO A 16 4.254 -0.664 0.582 1.00 0.00 C ATOM 207 O PRO A 16 3.191 -0.584 -0.030 1.00 0.00 O ATOM 208 CB PRO A 16 3.966 -1.902 2.757 1.00 0.00 C ATOM 209 CG PRO A 16 3.399 -1.490 4.113 1.00 0.00 C ATOM 210 CD PRO A 16 2.614 -0.222 3.778 1.00 0.00 C ATOM 0 HA PRO A 16 5.293 -0.206 2.333 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.245 -2.474 2.173 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.856 -2.523 2.861 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.758 -2.263 4.536 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.188 -1.298 4.840 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.580 -0.457 3.524 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.586 0.458 4.629 1.00 0.00 H new ATOM 218 N ASP A 17 5.431 -0.860 -0.023 1.00 0.00 N ATOM 219 CA ASP A 17 5.593 -1.012 -1.465 1.00 0.00 C ATOM 220 C ASP A 17 4.704 -2.130 -2.012 1.00 0.00 C ATOM 221 O ASP A 17 4.139 -1.987 -3.093 1.00 0.00 O ATOM 222 CB ASP A 17 7.062 -1.287 -1.799 1.00 0.00 C ATOM 223 CG ASP A 17 7.969 -0.140 -1.361 1.00 0.00 C ATOM 224 OD1 ASP A 17 8.403 -0.176 -0.189 1.00 0.00 O ATOM 225 OD2 ASP A 17 8.208 0.752 -2.203 1.00 0.00 O ATOM 0 H ASP A 17 6.311 -0.918 0.489 1.00 0.00 H new ATOM 0 HA ASP A 17 5.285 -0.081 -1.941 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.379 -2.208 -1.310 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.167 -1.444 -2.873 1.00 0.00 H new ATOM 230 N VAL A 18 4.580 -3.228 -1.253 1.00 0.00 N ATOM 231 CA VAL A 18 3.787 -4.408 -1.581 1.00 0.00 C ATOM 232 C VAL A 18 2.348 -4.046 -1.968 1.00 0.00 C ATOM 233 O VAL A 18 1.776 -4.697 -2.841 1.00 0.00 O ATOM 234 CB VAL A 18 3.823 -5.396 -0.398 1.00 0.00 C ATOM 235 CG1 VAL A 18 2.968 -6.641 -0.674 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.261 -5.854 -0.110 1.00 0.00 C ATOM 0 H VAL A 18 5.054 -3.316 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 18 4.227 -4.886 -2.456 1.00 0.00 H new ATOM 0 HB VAL A 18 3.419 -4.865 0.464 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.018 -7.314 0.182 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.933 -6.342 -0.840 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.345 -7.152 -1.560 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.260 -6.550 0.729 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.669 -6.348 -0.992 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.876 -4.989 0.138 1.00 0.00 H new ATOM 246 N CYS A 19 1.768 -3.016 -1.334 1.00 0.00 N ATOM 247 CA CYS A 19 0.426 -2.527 -1.637 1.00 0.00 C ATOM 248 C CYS A 19 0.266 -2.275 -3.137 1.00 0.00 C ATOM 249 O CYS A 19 -0.710 -2.708 -3.744 1.00 0.00 O ATOM 250 CB CYS A 19 0.149 -1.230 -0.864 1.00 0.00 C ATOM 251 SG CYS A 19 0.245 -1.352 0.940 1.00 0.00 S ATOM 0 H CYS A 19 2.229 -2.496 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.291 -3.290 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.859 -0.473 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.846 -0.874 -1.133 1.00 0.00 H new ATOM 256 N TYR A 20 1.238 -1.574 -3.724 1.00 0.00 N ATOM 257 CA TYR A 20 1.203 -1.123 -5.105 1.00 0.00 C ATOM 258 C TYR A 20 1.813 -2.193 -6.009 1.00 0.00 C ATOM 259 O TYR A 20 1.219 -2.569 -7.017 1.00 0.00 O ATOM 260 CB TYR A 20 1.943 0.217 -5.198 1.00 0.00 C ATOM 261 CG TYR A 20 1.536 1.196 -4.108 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.225 1.704 -4.078 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.433 1.517 -3.070 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.173 2.569 -3.044 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.037 2.387 -2.040 1.00 0.00 C ATOM 266 CZ TYR A 20 0.736 2.918 -2.031 1.00 0.00 C ATOM 267 OH TYR A 20 0.352 3.774 -1.043 1.00 0.00 O ATOM 0 H TYR A 20 2.090 -1.300 -3.235 1.00 0.00 H new ATOM 0 HA TYR A 20 0.178 -0.968 -5.442 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.016 0.038 -5.136 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.750 0.666 -6.172 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.477 1.429 -4.851 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.427 1.094 -3.066 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.178 2.965 -3.028 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.732 2.647 -1.256 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.512 4.174 -1.274 1.00 0.00 H new ATOM 277 N VAL A 21 2.994 -2.694 -5.628 1.00 0.00 N ATOM 278 CA VAL A 21 3.690 -3.779 -6.301 1.00 0.00 C ATOM 279 C VAL A 21 3.087 -5.100 -5.812 1.00 0.00 C ATOM 280 O VAL A 21 3.703 -5.840 -5.047 1.00 0.00 O ATOM 281 CB VAL A 21 5.207 -3.669 -6.041 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.984 -4.687 -6.887 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.731 -2.267 -6.386 1.00 0.00 C ATOM 0 H VAL A 21 3.501 -2.339 -4.817 1.00 0.00 H new ATOM 0 HA VAL A 21 3.564 -3.728 -7.382 1.00 0.00 H new ATOM 0 HB VAL A 21 5.359 -3.869 -4.980 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.051 -4.589 -6.685 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.658 -5.696 -6.633 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.796 -4.500 -7.944 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.803 -2.221 -6.192 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.543 -2.057 -7.439 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.219 -1.526 -5.772 1.00 0.00 H new