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 -165:sc= 1 USER MOD Single : A 20 TYR OH : rot 9:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.032 -3.334 0.806 1.00 0.00 N ATOM 33 CA CYS A 3 -3.949 -2.492 1.991 1.00 0.00 C ATOM 34 C CYS A 3 -5.228 -1.647 2.110 1.00 0.00 C ATOM 35 O CYS A 3 -6.090 -1.731 1.235 1.00 0.00 O ATOM 36 CB CYS A 3 -2.678 -1.645 1.850 1.00 0.00 C ATOM 37 SG CYS A 3 -1.158 -2.624 1.752 1.00 0.00 S ATOM 0 HA CYS A 3 -3.882 -3.073 2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.761 -1.028 0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.608 -0.966 2.700 1.00 0.00 H new ATOM 42 N PRO A 4 -5.395 -0.834 3.170 1.00 0.00 N ATOM 43 CA PRO A 4 -6.541 0.056 3.309 1.00 0.00 C ATOM 44 C PRO A 4 -6.647 1.048 2.146 1.00 0.00 C ATOM 45 O PRO A 4 -5.635 1.437 1.566 1.00 0.00 O ATOM 46 CB PRO A 4 -6.350 0.773 4.648 1.00 0.00 C ATOM 47 CG PRO A 4 -5.512 -0.221 5.449 1.00 0.00 C ATOM 48 CD PRO A 4 -4.582 -0.778 4.374 1.00 0.00 C ATOM 0 HA PRO A 4 -7.475 -0.505 3.286 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.838 1.727 4.526 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.303 0.982 5.134 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.962 0.264 6.255 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.124 -0.999 5.904 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.712 -0.137 4.234 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.210 -1.766 4.646 1.00 0.00 H new ATOM 56 N ALA A 5 -7.881 1.446 1.814 1.00 0.00 N ATOM 57 CA ALA A 5 -8.208 2.277 0.660 1.00 0.00 C ATOM 58 C ALA A 5 -7.360 3.549 0.575 1.00 0.00 C ATOM 59 O ALA A 5 -6.902 3.903 -0.509 1.00 0.00 O ATOM 60 CB ALA A 5 -9.698 2.628 0.694 1.00 0.00 C ATOM 0 H ALA A 5 -8.702 1.188 2.361 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.978 1.698 -0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.945 3.249 -0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.288 1.712 0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.923 3.173 1.611 1.00 0.00 H new ATOM 66 N VAL A 6 -7.153 4.226 1.712 1.00 0.00 N ATOM 67 CA VAL A 6 -6.404 5.475 1.811 1.00 0.00 C ATOM 68 C VAL A 6 -5.002 5.381 1.195 1.00 0.00 C ATOM 69 O VAL A 6 -4.504 6.374 0.669 1.00 0.00 O ATOM 70 CB VAL A 6 -6.374 5.949 3.277 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.585 5.003 4.191 1.00 0.00 C ATOM 72 CG2 VAL A 6 -5.806 7.369 3.395 1.00 0.00 C ATOM 0 H VAL A 6 -7.514 3.907 2.611 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.923 6.227 1.216 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.412 5.947 3.611 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.598 5.387 5.211 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.041 4.013 4.171 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.555 4.935 3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.799 7.672 4.442 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.788 7.387 3.005 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.427 8.058 2.822 1.00 0.00 H new ATOM 82 N CYS A 7 -4.371 4.198 1.242 1.00 0.00 N ATOM 83 CA CYS A 7 -3.068 3.966 0.629 1.00 0.00 C ATOM 84 C CYS A 7 -3.085 4.334 -0.852 1.00 0.00 C ATOM 85 O CYS A 7 -2.146 4.955 -1.338 1.00 0.00 O ATOM 86 CB CYS A 7 -2.653 2.499 0.792 1.00 0.00 C ATOM 87 SG CYS A 7 -2.351 1.963 2.492 1.00 0.00 S ATOM 0 H CYS A 7 -4.757 3.377 1.709 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.343 4.602 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.432 1.869 0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.748 2.328 0.209 1.00 0.00 H new ATOM 92 N TYR A 8 -4.149 3.947 -1.560 1.00 0.00 N ATOM 93 CA TYR A 8 -4.291 4.121 -2.997 1.00 0.00 C ATOM 94 C TYR A 8 -4.949 5.468 -3.291 1.00 0.00 C ATOM 95 O TYR A 8 -4.473 6.221 -4.138 1.00 0.00 O ATOM 96 CB TYR A 8 -5.112 2.956 -3.565 1.00 0.00 C ATOM 97 CG TYR A 8 -4.599 1.591 -3.141 1.00 0.00 C ATOM 98 CD1 TYR A 8 -5.047 1.022 -1.935 1.00 0.00 C ATOM 99 CD2 TYR A 8 -3.640 0.914 -3.916 1.00 0.00 C ATOM 100 CE1 TYR A 8 -4.543 -0.216 -1.511 1.00 0.00 C ATOM 101 CE2 TYR A 8 -3.161 -0.343 -3.505 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.619 -0.912 -2.302 1.00 0.00 C ATOM 103 OH TYR A 8 -3.176 -2.136 -1.893 1.00 0.00 O ATOM 0 H TYR A 8 -4.955 3.492 -1.132 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.312 4.118 -3.477 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.148 3.062 -3.244 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.108 3.015 -4.653 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.780 1.540 -1.335 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.271 1.360 -4.828 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.868 -0.635 -0.570 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.442 -0.872 -4.113 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.378 -2.383 -2.406 1.00 0.00 H new ATOM 194 N CYS A 15 1.906 4.110 1.653 1.00 0.00 N ATOM 195 CA CYS A 15 2.019 2.893 2.447 1.00 0.00 C ATOM 196 C CYS A 15 3.209 2.070 1.927 1.00 0.00 C ATOM 197 O CYS A 15 3.841 2.479 0.953 1.00 0.00 O ATOM 198 CB CYS A 15 0.682 2.149 2.341 1.00 0.00 C ATOM 199 SG CYS A 15 -0.715 3.060 3.044 1.00 0.00 S ATOM 0 HA CYS A 15 2.213 3.098 3.500 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.476 1.938 1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.770 1.188 2.848 1.00 0.00 H new ATOM 204 N PRO A 16 3.560 0.927 2.544 1.00 0.00 N ATOM 205 CA PRO A 16 4.645 0.081 2.063 1.00 0.00 C ATOM 206 C PRO A 16 4.426 -0.389 0.620 1.00 0.00 C ATOM 207 O PRO A 16 3.289 -0.507 0.166 1.00 0.00 O ATOM 208 CB PRO A 16 4.723 -1.090 3.046 1.00 0.00 C ATOM 209 CG PRO A 16 4.182 -0.482 4.337 1.00 0.00 C ATOM 210 CD PRO A 16 3.067 0.422 3.815 1.00 0.00 C ATOM 0 HA PRO A 16 5.584 0.633 2.028 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.122 -1.937 2.715 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.745 -1.451 3.166 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.805 -1.243 5.020 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.945 0.080 4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.137 -0.132 3.686 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.860 1.236 4.510 1.00 0.00 H new ATOM 218 N ASP A 17 5.529 -0.644 -0.095 1.00 0.00 N ATOM 219 CA ASP A 17 5.542 -0.952 -1.522 1.00 0.00 C ATOM 220 C ASP A 17 4.592 -2.094 -1.896 1.00 0.00 C ATOM 221 O ASP A 17 3.927 -2.014 -2.928 1.00 0.00 O ATOM 222 CB ASP A 17 6.975 -1.247 -1.987 1.00 0.00 C ATOM 223 CG ASP A 17 7.543 -2.525 -1.373 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.944 -2.458 -0.191 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.560 -3.546 -2.094 1.00 0.00 O ATOM 0 H ASP A 17 6.461 -0.640 0.319 1.00 0.00 H new ATOM 0 HA ASP A 17 5.172 -0.070 -2.045 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.989 -1.333 -3.073 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.618 -0.406 -1.725 1.00 0.00 H new ATOM 230 N VAL A 18 4.536 -3.139 -1.056 1.00 0.00 N ATOM 231 CA VAL A 18 3.741 -4.347 -1.253 1.00 0.00 C ATOM 232 C VAL A 18 2.287 -4.036 -1.621 1.00 0.00 C ATOM 233 O VAL A 18 1.697 -4.755 -2.425 1.00 0.00 O ATOM 234 CB VAL A 18 3.857 -5.256 -0.016 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.155 -4.674 1.218 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.307 -6.658 -0.303 1.00 0.00 C ATOM 0 H VAL A 18 5.068 -3.160 -0.186 1.00 0.00 H new ATOM 0 HA VAL A 18 4.145 -4.887 -2.109 1.00 0.00 H new ATOM 0 HB VAL A 18 4.922 -5.322 0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.270 -5.358 2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.600 -3.711 1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.095 -4.538 1.003 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.403 -7.276 0.590 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.256 -6.586 -0.583 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.870 -7.110 -1.119 1.00 0.00 H new ATOM 246 N CYS A 19 1.723 -2.964 -1.048 1.00 0.00 N ATOM 247 CA CYS A 19 0.371 -2.502 -1.331 1.00 0.00 C ATOM 248 C CYS A 19 0.156 -2.320 -2.832 1.00 0.00 C ATOM 249 O CYS A 19 -0.853 -2.769 -3.371 1.00 0.00 O ATOM 250 CB CYS A 19 0.109 -1.181 -0.596 1.00 0.00 C ATOM 251 SG CYS A 19 0.260 -1.255 1.207 1.00 0.00 S ATOM 0 H CYS A 19 2.210 -2.387 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.331 -3.257 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.805 -0.431 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.895 -0.838 -0.846 1.00 0.00 H new ATOM 256 N TYR A 20 1.107 -1.658 -3.497 1.00 0.00 N ATOM 257 CA TYR A 20 0.986 -1.232 -4.880 1.00 0.00 C ATOM 258 C TYR A 20 1.497 -2.316 -5.829 1.00 0.00 C ATOM 259 O TYR A 20 0.803 -2.664 -6.783 1.00 0.00 O ATOM 260 CB TYR A 20 1.744 0.086 -5.071 1.00 0.00 C ATOM 261 CG TYR A 20 1.409 1.139 -4.030 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.183 1.828 -4.082 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.287 1.363 -2.954 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.138 2.771 -3.089 1.00 0.00 C ATOM 265 CE2 TYR A 20 1.964 2.304 -1.965 1.00 0.00 C ATOM 266 CZ TYR A 20 0.763 3.026 -2.040 1.00 0.00 C ATOM 267 OH TYR A 20 0.485 3.968 -1.093 1.00 0.00 O ATOM 0 H TYR A 20 1.999 -1.401 -3.073 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.065 -1.068 -5.118 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.815 -0.114 -5.041 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.521 0.483 -6.061 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.512 1.632 -4.885 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.212 0.809 -2.889 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.078 3.300 -3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.643 2.474 -1.142 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.439 4.276 -1.199 1.00 0.00 H new ATOM 277 N VAL A 21 2.703 -2.846 -5.579 1.00 0.00 N ATOM 278 CA VAL A 21 3.324 -3.825 -6.466 1.00 0.00 C ATOM 279 C VAL A 21 2.649 -5.197 -6.356 1.00 0.00 C ATOM 280 O VAL A 21 2.586 -5.930 -7.340 1.00 0.00 O ATOM 281 CB VAL A 21 4.850 -3.902 -6.261 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.491 -2.511 -6.364 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.261 -4.565 -4.942 1.00 0.00 C ATOM 0 H VAL A 21 3.266 -2.607 -4.763 1.00 0.00 H new ATOM 0 HA VAL A 21 3.168 -3.480 -7.488 1.00 0.00 H new ATOM 0 HB VAL A 21 5.220 -4.539 -7.065 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.568 -2.595 -6.215 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.292 -2.091 -7.350 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.069 -1.858 -5.600 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.348 -4.584 -4.867 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.850 -3.999 -4.106 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.878 -5.585 -4.913 1.00 0.00 H new