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 X(o=0,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc=-0.00971 K(o=-0.0097,f=-0.91) 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 13.154 0.717 -0.022 1.00 0.00 N ATOM 50 CA VAL A 176 12.317 -0.464 -0.149 1.00 0.00 C ATOM 51 C VAL A 176 11.140 -0.355 0.823 1.00 0.00 C ATOM 52 O VAL A 176 9.983 -0.341 0.404 1.00 0.00 O ATOM 53 CB VAL A 176 13.156 -1.726 0.067 1.00 0.00 C ATOM 54 CG1 VAL A 176 12.300 -2.862 0.630 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.849 -2.150 -1.229 1.00 0.00 C ATOM 0 HA VAL A 176 11.903 -0.533 -1.155 1.00 0.00 H new ATOM 0 HB VAL A 176 13.929 -1.495 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.919 -3.747 0.774 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.874 -2.557 1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 176 11.496 -3.092 -0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 176 14.439 -3.049 -1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 176 13.099 -2.355 -1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.504 -1.349 -1.570 1.00 0.00 H new ATOM 65 N HIS A 177 11.475 -0.280 2.103 1.00 0.00 N ATOM 66 CA HIS A 177 10.461 -0.174 3.137 1.00 0.00 C ATOM 67 C HIS A 177 9.437 0.894 2.745 1.00 0.00 C ATOM 68 O HIS A 177 8.280 0.831 3.156 1.00 0.00 O ATOM 69 CB HIS A 177 11.101 0.092 4.501 1.00 0.00 C ATOM 70 CG HIS A 177 10.308 -0.447 5.667 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.392 0.317 6.370 1.00 0.00 N ATOM 72 CD2 HIS A 177 10.301 -1.682 6.246 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.867 -0.434 7.326 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.432 -1.672 7.248 1.00 0.00 N ATOM 0 H HIS A 177 12.435 -0.291 2.447 1.00 0.00 H new ATOM 0 HA HIS A 177 9.930 -1.122 3.228 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.097 -0.351 4.516 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.229 1.167 4.628 1.00 0.00 H new ATOM 0 HD2 HIS A 177 10.902 -2.526 5.940 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.122 -0.121 8.042 1.00 0.00 H new ATOM 0 HE2 HIS A 177 9.221 -2.461 7.859 1.00 0.00 H new ATOM 83 N ASP A 178 9.902 1.850 1.952 1.00 0.00 N ATOM 84 CA ASP A 178 9.042 2.930 1.499 1.00 0.00 C ATOM 85 C ASP A 178 8.136 2.418 0.378 1.00 0.00 C ATOM 86 O ASP A 178 6.939 2.702 0.363 1.00 0.00 O ATOM 87 CB ASP A 178 9.866 4.095 0.947 1.00 0.00 C ATOM 88 CG ASP A 178 9.235 5.476 1.131 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.241 5.551 1.885 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.761 6.428 0.512 1.00 0.00 O ATOM 0 H ASP A 178 10.863 1.898 1.612 1.00 0.00 H new ATOM 0 HA ASP A 178 8.456 3.275 2.351 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.843 4.091 1.431 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.036 3.928 -0.117 1.00 0.00 H new ATOM 95 N CYS A 179 8.742 1.674 -0.536 1.00 0.00 N ATOM 96 CA CYS A 179 8.005 1.120 -1.658 1.00 0.00 C ATOM 97 C CYS A 179 6.970 0.132 -1.115 1.00 0.00 C ATOM 98 O CYS A 179 5.826 0.114 -1.566 1.00 0.00 O ATOM 99 CB CYS A 179 8.937 0.465 -2.679 1.00 0.00 C ATOM 100 SG CYS A 179 8.508 1.025 -4.368 1.00 0.00 S ATOM 0 H CYS A 179 9.735 1.442 -0.522 1.00 0.00 H new ATOM 0 HA CYS A 179 7.495 1.922 -2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.973 0.720 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.855 -0.620 -2.615 1.00 0.00 H new ATOM 0 HG CYS A 179 9.307 0.465 -5.227 1.00 0.00 H new ATOM 106 N VAL A 180 7.410 -0.666 -0.152 1.00 0.00 N ATOM 107 CA VAL A 180 6.536 -1.654 0.458 1.00 0.00 C ATOM 108 C VAL A 180 5.207 -0.994 0.828 1.00 0.00 C ATOM 109 O VAL A 180 4.195 -1.213 0.164 1.00 0.00 O ATOM 110 CB VAL A 180 7.235 -2.301 1.655 1.00 0.00 C ATOM 111 CG1 VAL A 180 6.244 -2.568 2.791 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.953 -3.587 1.241 1.00 0.00 C ATOM 0 H VAL A 180 8.359 -0.648 0.220 1.00 0.00 H new ATOM 0 HA VAL A 180 6.315 -2.456 -0.246 1.00 0.00 H new ATOM 0 HB VAL A 180 7.986 -1.601 2.023 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.767 -3.028 3.629 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.798 -1.627 3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 180 5.460 -3.239 2.440 1.00 0.00 H new ATOM 0 HG21 VAL A 180 8.442 -4.027 2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 180 7.229 -4.294 0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.701 -3.358 0.482 1.00 0.00 H new ATOM 122 N ASN A 181 5.252 -0.196 1.885 1.00 0.00 N ATOM 123 CA ASN A 181 4.063 0.498 2.351 1.00 0.00 C ATOM 124 C ASN A 181 3.393 1.203 1.169 1.00 0.00 C ATOM 125 O ASN A 181 2.178 1.117 0.998 1.00 0.00 O ATOM 126 CB ASN A 181 4.418 1.558 3.395 1.00 0.00 C ATOM 127 CG ASN A 181 3.310 1.689 4.442 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.129 1.612 4.146 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.756 1.891 5.679 1.00 0.00 N ATOM 0 H ASN A 181 6.093 -0.015 2.432 1.00 0.00 H new ATOM 0 HA ASN A 181 3.396 -0.239 2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.355 1.293 3.884 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.575 2.519 2.904 1.00 0.00 H new ATOM 0 HD21 ASN A 181 3.095 1.992 6.449 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.759 1.945 5.857 1.00 0.00 H new ATOM 136 N ILE A 182 4.216 1.883 0.385 1.00 0.00 N ATOM 137 CA ILE A 182 3.718 2.602 -0.776 1.00 0.00 C ATOM 138 C ILE A 182 2.884 1.653 -1.639 1.00 0.00 C ATOM 139 O ILE A 182 1.953 2.084 -2.319 1.00 0.00 O ATOM 140 CB ILE A 182 4.872 3.265 -1.530 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.408 4.474 -0.761 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.456 3.632 -2.956 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.835 4.813 -1.195 1.00 0.00 C ATOM 0 H ILE A 182 5.223 1.952 0.530 1.00 0.00 H new ATOM 0 HA ILE A 182 3.060 3.415 -0.468 1.00 0.00 H new ATOM 0 HB ILE A 182 5.687 2.545 -1.607 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.759 5.333 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.389 4.266 0.309 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.295 4.102 -3.470 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.161 2.730 -3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.616 4.326 -2.923 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.191 5.676 -0.633 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.486 3.960 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.846 5.044 -2.260 1.00 0.00 H new ATOM 155 N THR A 183 3.248 0.381 -1.585 1.00 0.00 N ATOM 156 CA THR A 183 2.544 -0.632 -2.353 1.00 0.00 C ATOM 157 C THR A 183 1.335 -1.149 -1.573 1.00 0.00 C ATOM 158 O THR A 183 0.279 -1.400 -2.152 1.00 0.00 O ATOM 159 CB THR A 183 3.546 -1.729 -2.719 1.00 0.00 C ATOM 160 OG1 THR A 183 3.233 -2.049 -4.071 1.00 0.00 O ATOM 161 CG2 THR A 183 3.290 -3.033 -1.960 1.00 0.00 C ATOM 0 H THR A 183 4.021 0.028 -1.021 1.00 0.00 H new ATOM 0 HA THR A 183 2.141 -0.218 -3.277 1.00 0.00 H new ATOM 0 HB THR A 183 4.557 -1.380 -2.511 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.837 -2.752 -4.389 1.00 0.00 H new ATOM 0 HG21 THR A 183 4.029 -3.778 -2.257 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.368 -2.851 -0.888 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.291 -3.400 -2.194 1.00 0.00 H new ATOM 169 N ILE A 184 1.529 -1.294 -0.269 1.00 0.00 N ATOM 170 CA ILE A 184 0.467 -1.777 0.597 1.00 0.00 C ATOM 171 C ILE A 184 -0.588 -0.680 0.763 1.00 0.00 C ATOM 172 O ILE A 184 -1.703 -0.950 1.207 1.00 0.00 O ATOM 173 CB ILE A 184 1.044 -2.281 1.921 1.00 0.00 C ATOM 174 CG1 ILE A 184 0.263 -3.493 2.432 1.00 0.00 C ATOM 175 CG2 ILE A 184 1.101 -1.157 2.957 1.00 0.00 C ATOM 176 CD1 ILE A 184 1.202 -4.664 2.732 1.00 0.00 C ATOM 0 H ILE A 184 2.406 -1.085 0.208 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.033 -2.635 0.146 1.00 0.00 H new ATOM 0 HB ILE A 184 2.069 -2.609 1.745 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.286 -3.222 3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.474 -3.795 1.688 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.515 -1.542 3.889 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.733 -0.351 2.585 1.00 0.00 H new ATOM 0 HG23 ILE A 184 0.096 -0.776 3.136 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.621 -5.513 3.094 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.732 -4.948 1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.923 -4.367 3.494 1.00 0.00 H new ATOM 188 N LYS A 185 -0.198 0.532 0.398 1.00 0.00 N ATOM 189 CA LYS A 185 -1.096 1.669 0.500 1.00 0.00 C ATOM 190 C LYS A 185 -2.505 1.241 0.084 1.00 0.00 C ATOM 191 O LYS A 185 -3.431 1.270 0.893 1.00 0.00 O ATOM 192 CB LYS A 185 -0.552 2.855 -0.299 1.00 0.00 C ATOM 193 CG LYS A 185 -1.170 4.170 0.182 1.00 0.00 C ATOM 194 CD LYS A 185 -0.414 4.720 1.393 1.00 0.00 C ATOM 195 CE LYS A 185 -1.371 5.018 2.548 1.00 0.00 C ATOM 196 NZ LYS A 185 -1.647 6.470 2.632 1.00 0.00 N ATOM 0 H LYS A 185 0.728 0.751 0.031 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.159 2.012 1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.532 2.900 -0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.767 2.714 -1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.152 4.902 -0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.216 4.010 0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.337 3.999 1.715 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.117 5.630 1.112 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -2.304 4.472 2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.938 4.669 3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -2.298 6.654 3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -0.757 6.984 2.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -2.080 6.793 1.743 1.00 0.00 H new