USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0172 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 3.974 -2.439 -1.486 1.00 0.00 N ATOM 60 CA PHE A 4 2.842 -3.297 -1.719 1.00 0.00 C ATOM 61 C PHE A 4 1.579 -2.490 -1.923 1.00 0.00 C ATOM 62 O PHE A 4 1.414 -1.407 -1.346 1.00 0.00 O ATOM 63 CB PHE A 4 2.676 -4.343 -0.602 1.00 0.00 C ATOM 64 CG PHE A 4 2.728 -3.808 0.816 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.946 -3.621 1.458 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.572 -3.511 1.506 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.002 -3.148 2.748 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.622 -3.034 2.799 1.00 0.00 C ATOM 69 CZ PHE A 4 2.840 -2.853 3.420 1.00 0.00 C ATOM 0 HA PHE A 4 3.033 -3.848 -2.640 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.722 -4.850 -0.744 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.457 -5.095 -0.715 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.863 -3.851 0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.614 -3.654 1.028 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.957 -3.009 3.232 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.708 -2.802 3.325 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.881 -2.480 4.433 1.00 0.00 H new ATOM 79 N ARG A 5 0.698 -2.999 -2.745 1.00 0.00 N ATOM 80 CA ARG A 5 -0.519 -2.311 -3.063 1.00 0.00 C ATOM 81 C ARG A 5 -1.595 -2.641 -2.062 1.00 0.00 C ATOM 82 O ARG A 5 -2.001 -3.803 -1.916 1.00 0.00 O ATOM 83 CB ARG A 5 -0.987 -2.624 -4.488 1.00 0.00 C ATOM 84 CG ARG A 5 -2.355 -2.043 -4.830 1.00 0.00 C ATOM 85 CD ARG A 5 -2.764 -2.385 -6.244 1.00 0.00 C ATOM 86 NE ARG A 5 -4.144 -1.966 -6.538 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.569 -1.493 -7.718 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.702 -1.236 -8.685 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.860 -1.236 -7.911 1.00 0.00 N ATOM 0 H ARG A 5 0.807 -3.900 -3.210 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.316 -1.241 -3.011 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.252 -2.238 -5.194 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.019 -3.705 -4.620 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.099 -2.427 -4.132 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.332 -0.960 -4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.082 -1.903 -6.945 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.672 -3.460 -6.398 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.829 -2.041 -5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.706 -1.398 -8.534 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.030 -0.876 -9.581 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.530 -1.399 -7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.179 -0.876 -8.810 1.00 0.00 H new ATOM 103 N VAL A 6 -2.054 -1.641 -1.390 1.00 0.00 N ATOM 104 CA VAL A 6 -3.072 -1.803 -0.418 1.00 0.00 C ATOM 105 C VAL A 6 -4.334 -1.188 -0.954 1.00 0.00 C ATOM 106 O VAL A 6 -4.332 -0.031 -1.376 1.00 0.00 O ATOM 107 CB VAL A 6 -2.719 -1.114 0.916 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.781 -1.393 1.969 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.352 -1.538 1.411 1.00 0.00 C ATOM 0 H VAL A 6 -1.728 -0.681 -1.503 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.190 -2.869 -0.223 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.690 -0.040 0.734 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.509 -0.896 2.900 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.744 -1.015 1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.852 -2.467 2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.134 -1.034 2.353 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.339 -2.617 1.565 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.598 -1.268 0.672 1.00 0.00 H new ATOM 119 N CYS A 7 -5.370 -1.946 -0.985 1.00 0.00 N ATOM 120 CA CYS A 7 -6.640 -1.442 -1.375 1.00 0.00 C ATOM 121 C CYS A 7 -7.512 -1.398 -0.153 1.00 0.00 C ATOM 122 O CYS A 7 -7.866 -2.429 0.427 1.00 0.00 O ATOM 123 CB CYS A 7 -7.244 -2.268 -2.513 1.00 0.00 C ATOM 124 SG CYS A 7 -6.298 -2.153 -4.082 1.00 0.00 S ATOM 0 H CYS A 7 -5.363 -2.936 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.545 -0.433 -1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.297 -3.312 -2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.267 -1.936 -2.689 1.00 0.00 H new ATOM 129 N TYR A 8 -7.782 -0.206 0.282 1.00 0.00 N ATOM 130 CA TYR A 8 -8.499 0.025 1.492 1.00 0.00 C ATOM 131 C TYR A 8 -9.819 0.698 1.160 1.00 0.00 C ATOM 132 O TYR A 8 -9.845 1.878 0.790 1.00 0.00 O ATOM 133 CB TYR A 8 -7.643 0.917 2.401 1.00 0.00 C ATOM 134 CG TYR A 8 -8.083 0.982 3.842 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.594 0.070 4.760 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.969 1.953 4.290 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.967 0.111 6.076 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.352 2.004 5.612 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.846 1.081 6.503 1.00 0.00 C ATOM 140 OH TYR A 8 -9.229 1.123 7.820 1.00 0.00 O ATOM 0 H TYR A 8 -7.504 0.647 -0.204 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.707 -0.912 2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.614 0.559 2.369 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.642 1.928 1.993 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.902 -0.691 4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.363 2.678 3.593 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.575 -0.613 6.775 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.044 2.762 5.949 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.851 1.868 7.956 1.00 0.00 H new ATOM 150 N ARG A 9 -10.896 -0.085 1.203 1.00 0.00 N ATOM 151 CA ARG A 9 -12.277 0.383 0.938 1.00 0.00 C ATOM 152 C ARG A 9 -12.428 0.918 -0.496 1.00 0.00 C ATOM 153 O ARG A 9 -13.292 1.755 -0.772 1.00 0.00 O ATOM 154 CB ARG A 9 -12.716 1.462 1.951 1.00 0.00 C ATOM 155 CG ARG A 9 -12.730 1.023 3.411 1.00 0.00 C ATOM 156 CD ARG A 9 -13.667 -0.149 3.645 1.00 0.00 C ATOM 157 NE ARG A 9 -13.760 -0.491 5.066 1.00 0.00 N ATOM 158 CZ ARG A 9 -14.166 -1.663 5.573 1.00 0.00 C ATOM 159 NH1 ARG A 9 -14.433 -2.694 4.772 1.00 0.00 N ATOM 160 NH2 ARG A 9 -14.272 -1.806 6.889 1.00 0.00 N ATOM 0 H ARG A 9 -10.845 -1.079 1.425 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.928 -0.484 1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.050 2.320 1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.716 1.803 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.721 0.746 3.716 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.034 1.861 4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.658 0.096 3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.314 -1.015 3.084 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.490 0.232 5.733 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.329 -2.596 3.762 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.741 -3.582 5.169 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.045 -1.027 7.507 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.580 -2.695 7.282 1.00 0.00 H new ATOM 174 N GLY A 10 -11.622 0.402 -1.403 1.00 0.00 N ATOM 175 CA GLY A 10 -11.679 0.823 -2.789 1.00 0.00 C ATOM 176 C GLY A 10 -10.590 1.814 -3.146 1.00 0.00 C ATOM 177 O GLY A 10 -10.414 2.166 -4.321 1.00 0.00 O ATOM 0 H GLY A 10 -10.919 -0.310 -1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.594 -0.052 -3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.652 1.272 -2.988 1.00 0.00 H new ATOM 181 N ILE A 11 -9.870 2.281 -2.149 1.00 0.00 N ATOM 182 CA ILE A 11 -8.773 3.202 -2.356 1.00 0.00 C ATOM 183 C ILE A 11 -7.465 2.417 -2.363 1.00 0.00 C ATOM 184 O ILE A 11 -7.061 1.861 -1.343 1.00 0.00 O ATOM 185 CB ILE A 11 -8.737 4.279 -1.239 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.089 5.021 -1.157 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.585 5.262 -1.455 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.493 5.768 -2.420 1.00 0.00 C ATOM 0 H ILE A 11 -10.028 2.033 -1.172 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.909 3.710 -3.310 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.566 3.774 -0.288 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.868 4.298 -0.916 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.047 5.731 -0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.586 6.004 -0.657 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.639 4.721 -1.447 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.709 5.762 -2.416 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.455 6.255 -2.262 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.739 6.520 -2.655 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.574 5.064 -3.249 1.00 0.00 H new ATOM 200 N CYS A 12 -6.840 2.337 -3.505 1.00 0.00 N ATOM 201 CA CYS A 12 -5.620 1.585 -3.644 1.00 0.00 C ATOM 202 C CYS A 12 -4.414 2.495 -3.663 1.00 0.00 C ATOM 203 O CYS A 12 -4.330 3.423 -4.481 1.00 0.00 O ATOM 204 CB CYS A 12 -5.655 0.729 -4.904 1.00 0.00 C ATOM 205 SG CYS A 12 -7.034 -0.474 -4.966 1.00 0.00 S ATOM 0 H CYS A 12 -7.158 2.788 -4.363 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.536 0.929 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.722 1.385 -5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.713 0.187 -4.986 1.00 0.00 H new ATOM 210 N TYR A 13 -3.502 2.236 -2.776 1.00 0.00 N ATOM 211 CA TYR A 13 -2.271 2.974 -2.673 1.00 0.00 C ATOM 212 C TYR A 13 -1.127 1.989 -2.567 1.00 0.00 C ATOM 213 O TYR A 13 -1.356 0.804 -2.330 1.00 0.00 O ATOM 214 CB TYR A 13 -2.307 3.923 -1.455 1.00 0.00 C ATOM 215 CG TYR A 13 -2.577 3.263 -0.102 1.00 0.00 C ATOM 216 CD1 TYR A 13 -3.878 3.094 0.363 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.534 2.834 0.713 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.130 2.517 1.593 1.00 0.00 C ATOM 219 CE2 TYR A 13 -1.780 2.254 1.942 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.078 2.099 2.377 1.00 0.00 C ATOM 221 OH TYR A 13 -3.322 1.525 3.606 1.00 0.00 O ATOM 0 H TYR A 13 -3.591 1.490 -2.086 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.133 3.593 -3.560 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.353 4.446 -1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.074 4.677 -1.629 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.706 3.420 -0.249 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.514 2.957 0.379 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.146 2.395 1.937 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.958 1.923 2.560 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.471 1.286 4.030 1.00 0.00 H new ATOM 231 N ARG A 14 0.080 2.438 -2.767 1.00 0.00 N ATOM 232 CA ARG A 14 1.215 1.561 -2.635 1.00 0.00 C ATOM 233 C ARG A 14 2.016 1.969 -1.435 1.00 0.00 C ATOM 234 O ARG A 14 2.632 3.036 -1.410 1.00 0.00 O ATOM 235 CB ARG A 14 2.085 1.528 -3.890 1.00 0.00 C ATOM 236 CG ARG A 14 1.353 1.058 -5.141 1.00 0.00 C ATOM 237 CD ARG A 14 2.292 0.962 -6.328 1.00 0.00 C ATOM 238 NE ARG A 14 2.970 2.233 -6.597 1.00 0.00 N ATOM 239 CZ ARG A 14 3.922 2.410 -7.513 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.200 1.436 -8.387 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.575 3.573 -7.575 1.00 0.00 N ATOM 0 H ARG A 14 0.305 3.400 -3.021 1.00 0.00 H new ATOM 0 HA ARG A 14 0.842 0.546 -2.502 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.484 2.526 -4.069 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.937 0.871 -3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.899 0.085 -4.955 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.542 1.749 -5.371 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.035 0.187 -6.140 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.730 0.657 -7.211 1.00 0.00 H new ATOM 0 HE ARG A 14 2.693 3.043 -6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.683 0.557 -8.353 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.929 1.572 -9.088 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.345 4.323 -6.923 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.304 3.712 -8.275 1.00 0.00 H new ATOM 255 N LYS A 15 1.992 1.138 -0.449 1.00 0.00 N ATOM 256 CA LYS A 15 2.645 1.397 0.790 1.00 0.00 C ATOM 257 C LYS A 15 4.053 0.839 0.719 1.00 0.00 C ATOM 258 O LYS A 15 4.246 -0.351 0.465 1.00 0.00 O ATOM 259 CB LYS A 15 1.836 0.745 1.917 1.00 0.00 C ATOM 260 CG LYS A 15 2.312 1.054 3.320 1.00 0.00 C ATOM 261 CD LYS A 15 1.368 0.452 4.348 1.00 0.00 C ATOM 262 CE LYS A 15 1.793 0.784 5.766 1.00 0.00 C ATOM 263 NZ LYS A 15 0.849 0.243 6.758 1.00 0.00 N ATOM 0 H LYS A 15 1.508 0.241 -0.482 1.00 0.00 H new ATOM 0 HA LYS A 15 2.708 2.467 0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.797 1.062 1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.853 -0.336 1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.317 0.658 3.465 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.372 2.133 3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.358 0.823 4.175 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.336 -0.630 4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.788 0.379 5.952 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.862 1.866 5.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.172 0.490 7.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.095 0.648 6.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.802 -0.792 6.664 1.00 0.00 H new