USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=3 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= -0.134 X(o=-0.13,f=-0.033) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.0687) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.968 1.591 -0.329 1.00 0.00 N ATOM 50 CA VAL A 176 12.199 0.395 -0.628 1.00 0.00 C ATOM 51 C VAL A 176 11.114 0.212 0.436 1.00 0.00 C ATOM 52 O VAL A 176 9.939 0.061 0.108 1.00 0.00 O ATOM 53 CB VAL A 176 13.133 -0.812 -0.743 1.00 0.00 C ATOM 54 CG1 VAL A 176 12.405 -2.105 -0.370 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.737 -0.906 -2.146 1.00 0.00 C ATOM 0 HA VAL A 176 11.697 0.494 -1.590 1.00 0.00 H new ATOM 0 HB VAL A 176 13.951 -0.673 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 176 13.091 -2.948 -0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 176 12.046 -2.037 0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 176 11.559 -2.253 -1.041 1.00 0.00 H new ATOM 0 HG21 VAL A 176 14.397 -1.772 -2.201 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.938 -1.011 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.307 -0.002 -2.358 1.00 0.00 H new ATOM 65 N HIS A 177 11.547 0.233 1.687 1.00 0.00 N ATOM 66 CA HIS A 177 10.628 0.071 2.801 1.00 0.00 C ATOM 67 C HIS A 177 9.418 0.986 2.604 1.00 0.00 C ATOM 68 O HIS A 177 8.323 0.683 3.074 1.00 0.00 O ATOM 69 CB HIS A 177 11.340 0.309 4.133 1.00 0.00 C ATOM 70 CG HIS A 177 10.743 -0.450 5.293 1.00 0.00 C ATOM 71 ND1 HIS A 177 11.295 -0.438 6.563 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.634 -1.242 5.365 1.00 0.00 C ATOM 73 CE1 HIS A 177 10.547 -1.192 7.353 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.518 -1.691 6.608 1.00 0.00 N ATOM 0 H HIS A 177 12.523 0.360 1.955 1.00 0.00 H new ATOM 0 HA HIS A 177 10.264 -0.956 2.830 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.388 0.027 4.029 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.318 1.375 4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.964 -1.466 4.548 1.00 0.00 H new ATOM 0 HE1 HIS A 177 10.720 -1.379 8.402 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.781 -2.308 6.950 1.00 0.00 H new ATOM 83 N ASP A 178 9.657 2.089 1.907 1.00 0.00 N ATOM 84 CA ASP A 178 8.600 3.050 1.642 1.00 0.00 C ATOM 85 C ASP A 178 7.710 2.524 0.515 1.00 0.00 C ATOM 86 O ASP A 178 6.486 2.623 0.589 1.00 0.00 O ATOM 87 CB ASP A 178 9.179 4.396 1.200 1.00 0.00 C ATOM 88 CG ASP A 178 8.342 5.617 1.585 1.00 0.00 C ATOM 89 OD1 ASP A 178 7.593 5.501 2.579 1.00 0.00 O ATOM 90 OD2 ASP A 178 8.471 6.639 0.878 1.00 0.00 O ATOM 0 H ASP A 178 10.567 2.337 1.518 1.00 0.00 H new ATOM 0 HA ASP A 178 8.029 3.187 2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.174 4.506 1.631 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.300 4.384 0.117 1.00 0.00 H new ATOM 95 N CYS A 179 8.358 1.977 -0.503 1.00 0.00 N ATOM 96 CA CYS A 179 7.640 1.436 -1.644 1.00 0.00 C ATOM 97 C CYS A 179 6.793 0.256 -1.164 1.00 0.00 C ATOM 98 O CYS A 179 5.634 0.119 -1.552 1.00 0.00 O ATOM 99 CB CYS A 179 8.591 1.034 -2.773 1.00 0.00 C ATOM 100 SG CYS A 179 7.978 1.684 -4.370 1.00 0.00 S ATOM 0 H CYS A 179 9.373 1.897 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 179 6.988 2.203 -2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.590 1.421 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.674 -0.052 -2.821 1.00 0.00 H new ATOM 0 HG CYS A 179 8.794 1.339 -5.321 1.00 0.00 H new ATOM 106 N VAL A 180 7.407 -0.567 -0.325 1.00 0.00 N ATOM 107 CA VAL A 180 6.723 -1.732 0.212 1.00 0.00 C ATOM 108 C VAL A 180 5.350 -1.314 0.741 1.00 0.00 C ATOM 109 O VAL A 180 4.329 -1.594 0.114 1.00 0.00 O ATOM 110 CB VAL A 180 7.594 -2.404 1.276 1.00 0.00 C ATOM 111 CG1 VAL A 180 6.738 -2.951 2.420 1.00 0.00 C ATOM 112 CG2 VAL A 180 8.457 -3.508 0.661 1.00 0.00 C ATOM 0 H VAL A 180 8.368 -0.450 -0.005 1.00 0.00 H new ATOM 0 HA VAL A 180 6.558 -2.472 -0.571 1.00 0.00 H new ATOM 0 HB VAL A 180 8.261 -1.648 1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 180 7.381 -3.423 3.162 1.00 0.00 H new ATOM 0 HG12 VAL A 180 6.187 -2.134 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 180 6.035 -3.686 2.029 1.00 0.00 H new ATOM 0 HG21 VAL A 180 9.066 -3.969 1.438 1.00 0.00 H new ATOM 0 HG22 VAL A 180 7.814 -4.263 0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 180 9.106 -3.079 -0.102 1.00 0.00 H new ATOM 122 N ASN A 181 5.369 -0.652 1.887 1.00 0.00 N ATOM 123 CA ASN A 181 4.137 -0.191 2.507 1.00 0.00 C ATOM 124 C ASN A 181 3.297 0.554 1.469 1.00 0.00 C ATOM 125 O ASN A 181 2.089 0.340 1.373 1.00 0.00 O ATOM 126 CB ASN A 181 4.428 0.771 3.660 1.00 0.00 C ATOM 127 CG ASN A 181 3.403 0.603 4.785 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.526 1.426 4.989 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.563 -0.506 5.501 1.00 0.00 N ATOM 0 H ASN A 181 6.218 -0.423 2.404 1.00 0.00 H new ATOM 0 HA ASN A 181 3.605 -1.062 2.890 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.431 0.589 4.046 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.409 1.798 3.295 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.930 -0.709 6.275 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.319 -1.153 5.277 1.00 0.00 H new ATOM 136 N ILE A 182 3.968 1.413 0.717 1.00 0.00 N ATOM 137 CA ILE A 182 3.298 2.192 -0.311 1.00 0.00 C ATOM 138 C ILE A 182 2.526 1.248 -1.237 1.00 0.00 C ATOM 139 O ILE A 182 1.479 1.614 -1.768 1.00 0.00 O ATOM 140 CB ILE A 182 4.299 3.089 -1.043 1.00 0.00 C ATOM 141 CG1 ILE A 182 4.665 4.307 -0.193 1.00 0.00 C ATOM 142 CG2 ILE A 182 3.770 3.489 -2.421 1.00 0.00 C ATOM 143 CD1 ILE A 182 5.956 4.957 -0.696 1.00 0.00 C ATOM 0 H ILE A 182 4.970 1.587 0.799 1.00 0.00 H new ATOM 0 HA ILE A 182 2.569 2.868 0.137 1.00 0.00 H new ATOM 0 HB ILE A 182 5.215 2.521 -1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 182 3.852 5.033 -0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 182 4.786 4.006 0.848 1.00 0.00 H new ATOM 0 HG21 ILE A 182 4.500 4.126 -2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 182 3.600 2.594 -3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 182 2.832 4.033 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 182 6.194 5.821 -0.075 1.00 0.00 H new ATOM 0 HD12 ILE A 182 6.771 4.236 -0.643 1.00 0.00 H new ATOM 0 HD13 ILE A 182 5.823 5.279 -1.729 1.00 0.00 H new ATOM 155 N THR A 183 3.074 0.054 -1.401 1.00 0.00 N ATOM 156 CA THR A 183 2.451 -0.945 -2.253 1.00 0.00 C ATOM 157 C THR A 183 1.304 -1.636 -1.514 1.00 0.00 C ATOM 158 O THR A 183 0.263 -1.923 -2.103 1.00 0.00 O ATOM 159 CB THR A 183 3.539 -1.911 -2.726 1.00 0.00 C ATOM 160 OG1 THR A 183 3.218 -2.153 -4.093 1.00 0.00 O ATOM 161 CG2 THR A 183 3.426 -3.286 -2.066 1.00 0.00 C ATOM 0 H THR A 183 3.943 -0.245 -0.958 1.00 0.00 H new ATOM 0 HA THR A 183 2.000 -0.487 -3.133 1.00 0.00 H new ATOM 0 HB THR A 183 4.520 -1.486 -2.514 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.875 -2.769 -4.479 1.00 0.00 H new ATOM 0 HG21 THR A 183 4.221 -3.934 -2.436 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.518 -3.179 -0.985 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.458 -3.726 -2.306 1.00 0.00 H new ATOM 169 N ILE A 184 1.534 -1.884 -0.232 1.00 0.00 N ATOM 170 CA ILE A 184 0.532 -2.537 0.594 1.00 0.00 C ATOM 171 C ILE A 184 -0.605 -1.555 0.882 1.00 0.00 C ATOM 172 O ILE A 184 -1.722 -1.966 1.190 1.00 0.00 O ATOM 173 CB ILE A 184 1.175 -3.120 1.854 1.00 0.00 C ATOM 174 CG1 ILE A 184 0.575 -4.485 2.195 1.00 0.00 C ATOM 175 CG2 ILE A 184 1.072 -2.141 3.025 1.00 0.00 C ATOM 176 CD1 ILE A 184 1.536 -5.615 1.820 1.00 0.00 C ATOM 0 H ILE A 184 2.398 -1.645 0.254 1.00 0.00 H new ATOM 0 HA ILE A 184 0.095 -3.384 0.065 1.00 0.00 H new ATOM 0 HB ILE A 184 2.235 -3.275 1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 184 0.351 -4.532 3.261 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.369 -4.614 1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.537 -2.580 3.908 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.583 -1.213 2.769 1.00 0.00 H new ATOM 0 HG23 ILE A 184 0.023 -1.932 3.233 1.00 0.00 H new ATOM 0 HD11 ILE A 184 1.085 -6.575 2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.739 -5.580 0.750 1.00 0.00 H new ATOM 0 HD13 ILE A 184 2.469 -5.496 2.370 1.00 0.00 H new ATOM 188 N LYS A 185 -0.281 -0.275 0.772 1.00 0.00 N ATOM 189 CA LYS A 185 -1.260 0.770 1.016 1.00 0.00 C ATOM 190 C LYS A 185 -2.617 0.329 0.464 1.00 0.00 C ATOM 191 O LYS A 185 -3.579 0.180 1.217 1.00 0.00 O ATOM 192 CB LYS A 185 -0.772 2.106 0.454 1.00 0.00 C ATOM 193 CG LYS A 185 -1.484 3.280 1.130 1.00 0.00 C ATOM 194 CD LYS A 185 -0.999 3.458 2.570 1.00 0.00 C ATOM 195 CE LYS A 185 -0.100 4.689 2.698 1.00 0.00 C ATOM 196 NZ LYS A 185 1.310 4.331 2.422 1.00 0.00 N ATOM 0 H LYS A 185 0.647 0.062 0.517 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.387 0.930 2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.304 2.195 0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.950 2.139 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.302 4.194 0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.561 3.110 1.123 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -1.856 3.558 3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -0.452 2.570 2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.429 5.461 2.002 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.186 5.107 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 1.894 4.556 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.376 3.313 2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.651 4.871 1.602 1.00 0.00 H new