USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 34:sc= -0.0965 USER MOD ----------------------------------------------------------------- ATOM 85 N PHE A 5 -7.438 1.148 9.598 1.00 0.00 N ATOM 86 CA PHE A 5 -6.726 2.120 8.715 1.00 0.00 C ATOM 87 C PHE A 5 -5.535 1.433 8.039 1.00 0.00 C ATOM 88 O PHE A 5 -5.191 0.313 8.360 1.00 0.00 O ATOM 89 CB PHE A 5 -6.247 3.249 9.635 1.00 0.00 C ATOM 90 CG PHE A 5 -7.320 3.574 10.651 1.00 0.00 C ATOM 91 CD1 PHE A 5 -8.561 4.063 10.224 1.00 0.00 C ATOM 92 CD2 PHE A 5 -7.070 3.389 12.015 1.00 0.00 C ATOM 93 CE1 PHE A 5 -9.554 4.365 11.164 1.00 0.00 C ATOM 94 CE2 PHE A 5 -8.063 3.691 12.955 1.00 0.00 C ATOM 95 CZ PHE A 5 -9.305 4.180 12.529 1.00 0.00 C ATOM 0 HA PHE A 5 -7.372 2.502 7.925 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.330 2.951 10.144 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.011 4.135 9.046 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.752 4.207 9.171 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.112 3.014 12.343 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.512 4.741 10.836 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.872 3.547 14.008 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.070 4.414 13.254 1.00 0.00 H new ATOM 105 N ARG A 6 -4.908 2.091 7.103 1.00 0.00 N ATOM 106 CA ARG A 6 -3.745 1.463 6.409 1.00 0.00 C ATOM 107 C ARG A 6 -2.799 2.538 5.865 1.00 0.00 C ATOM 108 O ARG A 6 -1.594 2.382 5.890 1.00 0.00 O ATOM 109 CB ARG A 6 -4.359 0.662 5.260 1.00 0.00 C ATOM 110 CG ARG A 6 -3.262 -0.129 4.544 1.00 0.00 C ATOM 111 CD ARG A 6 -3.793 -1.515 4.172 1.00 0.00 C ATOM 112 NE ARG A 6 -2.633 -2.432 4.350 1.00 0.00 N ATOM 113 CZ ARG A 6 -2.722 -3.677 3.969 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.678 -4.046 3.162 1.00 0.00 N ATOM 115 NH2 ARG A 6 -1.854 -4.554 4.396 1.00 0.00 N ATOM 0 H ARG A 6 -5.148 3.031 6.789 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.156 0.837 7.080 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.121 -0.017 5.643 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.854 1.334 4.559 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.942 0.402 3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.388 -0.224 5.188 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.626 -1.804 4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.158 -1.535 3.145 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.770 -2.087 4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.356 -3.361 2.828 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.747 -5.019 2.865 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.106 -4.266 5.027 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.924 -5.527 4.098 1.00 0.00 H new ATOM 129 N VAL A 7 -3.330 3.623 5.373 1.00 0.00 N ATOM 130 CA VAL A 7 -2.451 4.697 4.827 1.00 0.00 C ATOM 131 C VAL A 7 -3.177 6.043 4.836 1.00 0.00 C ATOM 132 O VAL A 7 -4.078 6.279 4.057 1.00 0.00 O ATOM 133 CB VAL A 7 -2.143 4.266 3.392 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.379 5.381 2.677 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.288 2.996 3.413 1.00 0.00 C ATOM 0 H VAL A 7 -4.331 3.813 5.325 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.546 4.825 5.421 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.076 4.068 2.865 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.160 5.074 1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.986 6.286 2.662 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.446 5.579 3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.068 2.688 2.391 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.355 3.194 3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.831 2.200 3.923 1.00 0.00 H new ATOM 145 N CYS A 8 -2.784 6.932 5.708 1.00 0.00 N ATOM 146 CA CYS A 8 -3.448 8.267 5.764 1.00 0.00 C ATOM 147 C CYS A 8 -2.734 9.250 4.832 1.00 0.00 C ATOM 148 O CYS A 8 -1.539 9.448 4.920 1.00 0.00 O ATOM 149 CB CYS A 8 -3.316 8.720 7.220 1.00 0.00 C ATOM 150 SG CYS A 8 -3.780 7.365 8.328 1.00 0.00 S ATOM 0 H CYS A 8 -2.033 6.792 6.384 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.489 8.222 5.445 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.291 9.032 7.422 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.954 9.585 7.401 1.00 0.00 H new ATOM 207 N PHE A 12 -7.106 11.748 3.880 1.00 0.00 N ATOM 208 CA PHE A 12 -7.821 10.499 3.489 1.00 0.00 C ATOM 209 C PHE A 12 -7.006 9.270 3.898 1.00 0.00 C ATOM 210 O PHE A 12 -5.951 9.004 3.356 1.00 0.00 O ATOM 211 CB PHE A 12 -7.949 10.576 1.968 1.00 0.00 C ATOM 212 CG PHE A 12 -9.337 11.043 1.601 1.00 0.00 C ATOM 213 CD1 PHE A 12 -10.454 10.468 2.217 1.00 0.00 C ATOM 214 CD2 PHE A 12 -9.506 12.053 0.645 1.00 0.00 C ATOM 215 CE1 PHE A 12 -11.742 10.902 1.877 1.00 0.00 C ATOM 216 CE2 PHE A 12 -10.793 12.486 0.305 1.00 0.00 C ATOM 217 CZ PHE A 12 -11.911 11.910 0.922 1.00 0.00 C ATOM 0 HA PHE A 12 -8.792 10.410 3.976 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.205 11.262 1.564 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.754 9.599 1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.323 9.690 2.954 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.644 12.497 0.170 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.604 10.458 2.352 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.924 13.264 -0.433 1.00 0.00 H new ATOM 0 HZ PHE A 12 -12.904 12.244 0.660 1.00 0.00 H new ATOM 227 N CYS A 13 -7.486 8.518 4.850 1.00 0.00 N ATOM 228 CA CYS A 13 -6.739 7.305 5.291 1.00 0.00 C ATOM 229 C CYS A 13 -7.630 6.072 5.199 1.00 0.00 C ATOM 230 O CYS A 13 -8.828 6.142 5.388 1.00 0.00 O ATOM 231 CB CYS A 13 -6.352 7.579 6.745 1.00 0.00 C ATOM 232 SG CYS A 13 -5.169 6.323 7.295 1.00 0.00 S ATOM 0 H CYS A 13 -8.363 8.690 5.342 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.866 7.113 4.667 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.914 8.573 6.836 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.239 7.563 7.379 1.00 0.00 H new ATOM 237 N TYR A 14 -7.054 4.941 4.909 1.00 0.00 N ATOM 238 CA TYR A 14 -7.875 3.700 4.804 1.00 0.00 C ATOM 239 C TYR A 14 -8.760 3.553 6.044 1.00 0.00 C ATOM 240 O TYR A 14 -8.468 4.093 7.093 1.00 0.00 O ATOM 241 CB TYR A 14 -6.867 2.556 4.722 1.00 0.00 C ATOM 242 CG TYR A 14 -7.040 1.828 3.411 1.00 0.00 C ATOM 243 CD1 TYR A 14 -8.001 0.817 3.294 1.00 0.00 C ATOM 244 CD2 TYR A 14 -6.240 2.166 2.313 1.00 0.00 C ATOM 245 CE1 TYR A 14 -8.162 0.143 2.078 1.00 0.00 C ATOM 246 CE2 TYR A 14 -6.402 1.492 1.097 1.00 0.00 C ATOM 247 CZ TYR A 14 -7.363 0.480 0.979 1.00 0.00 C ATOM 248 OH TYR A 14 -7.521 -0.185 -0.220 1.00 0.00 O ATOM 0 H TYR A 14 -6.055 4.820 4.740 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.537 3.714 3.938 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.852 2.945 4.804 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -7.013 1.868 5.555 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.618 0.557 4.142 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.499 2.946 2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.903 -0.637 1.987 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.786 1.752 0.249 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.889 0.172 -0.878 1.00 0.00 H new ATOM 258 N ARG A 15 -9.840 2.829 5.934 1.00 0.00 N ATOM 259 CA ARG A 15 -10.740 2.654 7.109 1.00 0.00 C ATOM 260 C ARG A 15 -11.289 1.225 7.149 1.00 0.00 C ATOM 261 O ARG A 15 -12.380 0.956 6.688 1.00 0.00 O ATOM 262 CB ARG A 15 -11.874 3.657 6.892 1.00 0.00 C ATOM 263 CG ARG A 15 -11.357 5.075 7.140 1.00 0.00 C ATOM 264 CD ARG A 15 -12.095 6.056 6.224 1.00 0.00 C ATOM 265 NE ARG A 15 -11.439 7.370 6.461 1.00 0.00 N ATOM 266 CZ ARG A 15 -12.078 8.314 7.097 1.00 0.00 C ATOM 267 NH1 ARG A 15 -12.878 9.113 6.445 1.00 0.00 N ATOM 268 NH2 ARG A 15 -11.918 8.458 8.384 1.00 0.00 N ATOM 0 H ARG A 15 -10.138 2.352 5.083 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.222 2.821 8.053 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.259 3.572 5.876 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -12.702 3.437 7.566 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -11.508 5.351 8.183 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -10.285 5.121 6.951 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -12.014 5.757 5.179 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -13.158 6.096 6.463 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.489 7.533 6.126 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.004 9.000 5.439 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.378 9.851 6.941 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.293 7.833 8.893 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.417 9.196 8.881 1.00 0.00 H new ATOM 282 N LYS A 16 -10.540 0.306 7.696 1.00 0.00 N ATOM 283 CA LYS A 16 -11.019 -1.102 7.764 1.00 0.00 C ATOM 284 C LYS A 16 -10.795 -1.672 9.166 1.00 0.00 C ATOM 285 O LYS A 16 -9.676 -1.890 9.588 1.00 0.00 O ATOM 286 CB LYS A 16 -10.175 -1.857 6.736 1.00 0.00 C ATOM 287 CG LYS A 16 -10.921 -3.114 6.291 1.00 0.00 C ATOM 288 CD LYS A 16 -9.936 -4.093 5.648 1.00 0.00 C ATOM 289 CE LYS A 16 -9.694 -3.689 4.192 1.00 0.00 C ATOM 290 NZ LYS A 16 -10.217 -4.827 3.386 1.00 0.00 N ATOM 0 H LYS A 16 -9.617 0.471 8.098 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.086 -1.185 7.556 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.972 -1.218 5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.211 -2.127 7.168 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.409 -3.582 7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.705 -2.852 5.581 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.995 -4.093 6.198 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.332 -5.107 5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.212 -2.761 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.634 -3.523 3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.087 -4.625 2.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.701 -5.695 3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.229 -4.957 3.585 1.00 0.00 H new ATOM 304 N CYS A 17 -11.853 -1.917 9.889 1.00 0.00 N ATOM 305 CA CYS A 17 -11.704 -2.476 11.264 1.00 0.00 C ATOM 306 C CYS A 17 -13.079 -2.633 11.921 1.00 0.00 C ATOM 307 O CYS A 17 -13.960 -1.817 11.741 1.00 0.00 O ATOM 308 CB CYS A 17 -10.861 -1.451 12.026 1.00 0.00 C ATOM 309 SG CYS A 17 -11.518 0.212 11.736 1.00 0.00 S ATOM 0 H CYS A 17 -12.814 -1.755 9.588 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.237 -3.461 11.259 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.872 -1.677 13.092 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.822 -1.505 11.700 1.00 0.00 H new ATOM 0 HG CYS A 17 -12.812 0.154 11.624 1.00 0.00 H new