USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 177 HIS : no HD1:sc= -0.0733 X(o=-0.073,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0175 X(o=-0.017,f=-0.028) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.785 -0.162 0.205 1.00 0.00 N ATOM 50 CA VAL A 176 11.782 -1.166 -0.107 1.00 0.00 C ATOM 51 C VAL A 176 10.625 -1.052 0.889 1.00 0.00 C ATOM 52 O VAL A 176 9.478 -0.854 0.493 1.00 0.00 O ATOM 53 CB VAL A 176 12.420 -2.556 -0.125 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.398 -3.633 0.245 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.056 -2.849 -1.486 1.00 0.00 C ATOM 0 HA VAL A 176 11.372 -0.999 -1.103 1.00 0.00 H new ATOM 0 HB VAL A 176 13.210 -2.572 0.625 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.877 -4.612 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.011 -3.439 1.245 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.576 -3.616 -0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.503 -3.843 -1.472 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.292 -2.805 -2.262 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.827 -2.108 -1.694 1.00 0.00 H new ATOM 65 N HIS A 177 10.968 -1.183 2.162 1.00 0.00 N ATOM 66 CA HIS A 177 9.974 -1.098 3.218 1.00 0.00 C ATOM 67 C HIS A 177 9.073 0.116 2.977 1.00 0.00 C ATOM 68 O HIS A 177 7.899 0.105 3.343 1.00 0.00 O ATOM 69 CB HIS A 177 10.642 -1.077 4.594 1.00 0.00 C ATOM 70 CG HIS A 177 9.694 -1.340 5.740 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.997 -1.017 7.051 1.00 0.00 N ATOM 72 CD2 HIS A 177 8.449 -1.896 5.758 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.974 -1.368 7.816 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.015 -1.912 7.012 1.00 0.00 N ATOM 0 H HIS A 177 11.921 -1.347 2.486 1.00 0.00 H new ATOM 0 HA HIS A 177 9.342 -1.986 3.200 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.435 -1.824 4.613 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.115 -0.106 4.742 1.00 0.00 H new ATOM 0 HD2 HIS A 177 7.908 -2.261 4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.910 -1.245 8.887 1.00 0.00 H new ATOM 0 HE2 HIS A 177 7.113 -2.272 7.324 1.00 0.00 H new ATOM 83 N ASP A 178 9.658 1.134 2.364 1.00 0.00 N ATOM 84 CA ASP A 178 8.923 2.353 2.069 1.00 0.00 C ATOM 85 C ASP A 178 8.050 2.132 0.833 1.00 0.00 C ATOM 86 O ASP A 178 6.914 2.599 0.779 1.00 0.00 O ATOM 87 CB ASP A 178 9.876 3.513 1.775 1.00 0.00 C ATOM 88 CG ASP A 178 9.349 4.897 2.158 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.517 4.949 3.089 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.791 5.871 1.512 1.00 0.00 O ATOM 0 H ASP A 178 10.633 1.140 2.063 1.00 0.00 H new ATOM 0 HA ASP A 178 8.314 2.598 2.939 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.812 3.338 2.306 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.108 3.511 0.710 1.00 0.00 H new ATOM 95 N CYS A 179 8.615 1.418 -0.131 1.00 0.00 N ATOM 96 CA CYS A 179 7.902 1.130 -1.363 1.00 0.00 C ATOM 97 C CYS A 179 6.715 0.223 -1.032 1.00 0.00 C ATOM 98 O CYS A 179 5.615 0.422 -1.543 1.00 0.00 O ATOM 99 CB CYS A 179 8.821 0.504 -2.415 1.00 0.00 C ATOM 100 SG CYS A 179 8.598 1.349 -4.023 1.00 0.00 S ATOM 0 H CYS A 179 9.558 1.031 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 179 7.537 2.060 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.860 0.582 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.598 -0.558 -2.519 1.00 0.00 H new ATOM 0 HG CYS A 179 9.384 0.812 -4.908 1.00 0.00 H new ATOM 106 N VAL A 180 6.979 -0.753 -0.176 1.00 0.00 N ATOM 107 CA VAL A 180 5.946 -1.691 0.231 1.00 0.00 C ATOM 108 C VAL A 180 4.674 -0.920 0.587 1.00 0.00 C ATOM 109 O VAL A 180 3.698 -0.945 -0.161 1.00 0.00 O ATOM 110 CB VAL A 180 6.456 -2.566 1.379 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.353 -2.815 2.410 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.023 -3.886 0.852 1.00 0.00 C ATOM 0 H VAL A 180 7.893 -0.915 0.247 1.00 0.00 H new ATOM 0 HA VAL A 180 5.698 -2.365 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 180 7.264 -2.029 1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.741 -3.439 3.215 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.016 -1.863 2.820 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.515 -3.321 1.931 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.378 -4.489 1.688 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.243 -4.430 0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.852 -3.681 0.174 1.00 0.00 H new ATOM 122 N ASN A 181 4.726 -0.251 1.730 1.00 0.00 N ATOM 123 CA ASN A 181 3.590 0.527 2.194 1.00 0.00 C ATOM 124 C ASN A 181 3.094 1.425 1.059 1.00 0.00 C ATOM 125 O ASN A 181 1.895 1.495 0.798 1.00 0.00 O ATOM 126 CB ASN A 181 3.980 1.425 3.371 1.00 0.00 C ATOM 127 CG ASN A 181 2.815 1.584 4.349 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.742 2.053 4.004 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.084 1.170 5.583 1.00 0.00 N ATOM 0 H ASN A 181 5.537 -0.232 2.348 1.00 0.00 H new ATOM 0 HA ASN A 181 2.814 -0.168 2.513 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.839 0.999 3.889 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.285 2.404 3.001 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.371 1.235 6.309 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.003 0.787 5.804 1.00 0.00 H new ATOM 136 N ILE A 182 4.043 2.089 0.416 1.00 0.00 N ATOM 137 CA ILE A 182 3.718 2.981 -0.686 1.00 0.00 C ATOM 138 C ILE A 182 2.847 2.235 -1.699 1.00 0.00 C ATOM 139 O ILE A 182 2.032 2.845 -2.389 1.00 0.00 O ATOM 140 CB ILE A 182 4.992 3.574 -1.289 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.639 4.574 -0.330 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.712 4.193 -2.660 1.00 0.00 C ATOM 143 CD1 ILE A 182 5.070 5.979 -0.535 1.00 0.00 C ATOM 0 H ILE A 182 5.037 2.028 0.636 1.00 0.00 H new ATOM 0 HA ILE A 182 3.137 3.831 -0.330 1.00 0.00 H new ATOM 0 HB ILE A 182 5.707 2.765 -1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.471 4.257 0.699 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.717 4.588 -0.487 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.634 4.608 -3.067 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.330 3.426 -3.334 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.972 4.987 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.548 6.670 0.160 1.00 0.00 H new ATOM 0 HD12 ILE A 182 5.261 6.303 -1.558 1.00 0.00 H new ATOM 0 HD13 ILE A 182 3.995 5.966 -0.353 1.00 0.00 H new ATOM 155 N THR A 183 3.048 0.927 -1.754 1.00 0.00 N ATOM 156 CA THR A 183 2.291 0.092 -2.671 1.00 0.00 C ATOM 157 C THR A 183 0.993 -0.380 -2.015 1.00 0.00 C ATOM 158 O THR A 183 -0.037 -0.495 -2.678 1.00 0.00 O ATOM 159 CB THR A 183 3.197 -1.057 -3.122 1.00 0.00 C ATOM 160 OG1 THR A 183 2.940 -1.172 -4.519 1.00 0.00 O ATOM 161 CG2 THR A 183 2.759 -2.406 -2.551 1.00 0.00 C ATOM 0 H THR A 183 3.724 0.425 -1.179 1.00 0.00 H new ATOM 0 HA THR A 183 1.986 0.652 -3.555 1.00 0.00 H new ATOM 0 HB THR A 183 4.224 -0.851 -2.819 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.487 -1.893 -4.894 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.435 -3.186 -2.902 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.785 -2.366 -1.462 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.745 -2.629 -2.882 1.00 0.00 H new ATOM 169 N ILE A 184 1.083 -0.643 -0.719 1.00 0.00 N ATOM 170 CA ILE A 184 -0.071 -1.100 0.035 1.00 0.00 C ATOM 171 C ILE A 184 -0.995 0.088 0.315 1.00 0.00 C ATOM 172 O ILE A 184 -2.130 -0.094 0.753 1.00 0.00 O ATOM 173 CB ILE A 184 0.373 -1.845 1.295 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.584 -2.996 1.618 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.530 -0.883 2.475 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.169 -4.181 2.224 1.00 0.00 C ATOM 0 H ILE A 184 1.939 -0.548 -0.172 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.646 -1.821 -0.547 1.00 0.00 H new ATOM 0 HB ILE A 184 1.352 -2.284 1.104 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.350 -2.653 2.314 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.097 -3.313 0.710 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.846 -1.439 3.358 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.279 -0.129 2.233 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.424 -0.395 2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.534 -4.985 2.444 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.917 -4.537 1.516 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.661 -3.867 3.145 1.00 0.00 H new ATOM 188 N LYS A 185 -0.474 1.276 0.051 1.00 0.00 N ATOM 189 CA LYS A 185 -1.237 2.493 0.269 1.00 0.00 C ATOM 190 C LYS A 185 -2.704 2.240 -0.082 1.00 0.00 C ATOM 191 O LYS A 185 -3.575 2.308 0.784 1.00 0.00 O ATOM 192 CB LYS A 185 -0.614 3.661 -0.497 1.00 0.00 C ATOM 193 CG LYS A 185 -1.066 5.003 0.084 1.00 0.00 C ATOM 194 CD LYS A 185 0.136 5.875 0.449 1.00 0.00 C ATOM 195 CE LYS A 185 -0.160 7.354 0.186 1.00 0.00 C ATOM 196 NZ LYS A 185 1.016 8.018 -0.420 1.00 0.00 N ATOM 0 H LYS A 185 0.468 1.422 -0.312 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.205 2.779 1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.473 3.590 -0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.896 3.603 -1.548 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.692 5.525 -0.640 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.678 4.832 0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.388 5.732 1.500 1.00 0.00 H new ATOM 0 HD3 LYS A 185 1.005 5.565 -0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.020 7.447 -0.478 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.424 7.850 1.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.798 9.020 -0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.827 7.946 0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.250 7.555 -1.321 1.00 0.00 H new