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= -1.78 K(o=-1.8,f=-0.37) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -1.65 K(o=-1.6,f=-0.16) 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 12.925 -0.166 -0.195 1.00 0.00 N ATOM 50 CA VAL A 176 11.798 -1.007 -0.562 1.00 0.00 C ATOM 51 C VAL A 176 10.694 -0.860 0.485 1.00 0.00 C ATOM 52 O VAL A 176 9.531 -0.651 0.141 1.00 0.00 O ATOM 53 CB VAL A 176 12.264 -2.455 -0.741 1.00 0.00 C ATOM 54 CG1 VAL A 176 12.018 -3.270 0.529 1.00 0.00 C ATOM 55 CG2 VAL A 176 11.586 -3.103 -1.949 1.00 0.00 C ATOM 0 HA VAL A 176 11.381 -0.692 -1.519 1.00 0.00 H new ATOM 0 HB VAL A 176 13.338 -2.442 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.358 -4.294 0.375 1.00 0.00 H new ATOM 0 HG12 VAL A 176 12.568 -2.826 1.359 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.953 -3.272 0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 176 11.934 -4.131 -2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 176 10.506 -3.099 -1.805 1.00 0.00 H new ATOM 0 HG23 VAL A 176 11.834 -2.542 -2.850 1.00 0.00 H new ATOM 65 N HIS A 177 11.095 -0.974 1.743 1.00 0.00 N ATOM 66 CA HIS A 177 10.154 -0.855 2.843 1.00 0.00 C ATOM 67 C HIS A 177 9.220 0.331 2.593 1.00 0.00 C ATOM 68 O HIS A 177 8.061 0.309 3.003 1.00 0.00 O ATOM 69 CB HIS A 177 10.890 -0.759 4.181 1.00 0.00 C ATOM 70 CG HIS A 177 9.976 -0.655 5.378 1.00 0.00 C ATOM 71 ND1 HIS A 177 10.045 -1.525 6.452 1.00 0.00 N ATOM 72 CD2 HIS A 177 8.974 0.226 5.661 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.121 -1.176 7.334 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.458 -0.090 6.842 1.00 0.00 N ATOM 0 H HIS A 177 12.060 -1.148 2.025 1.00 0.00 H new ATOM 0 HA HIS A 177 9.538 -1.753 2.898 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.526 -1.636 4.298 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.547 0.111 4.161 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.655 1.043 5.031 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.926 -1.665 8.277 1.00 0.00 H new ATOM 0 HE2 HIS A 177 7.692 0.399 7.306 1.00 0.00 H new ATOM 83 N ASP A 178 9.761 1.338 1.924 1.00 0.00 N ATOM 84 CA ASP A 178 8.991 2.531 1.615 1.00 0.00 C ATOM 85 C ASP A 178 8.016 2.224 0.476 1.00 0.00 C ATOM 86 O ASP A 178 6.847 2.601 0.535 1.00 0.00 O ATOM 87 CB ASP A 178 9.903 3.673 1.163 1.00 0.00 C ATOM 88 CG ASP A 178 9.393 5.077 1.495 1.00 0.00 C ATOM 89 OD1 ASP A 178 9.270 5.365 2.707 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.139 5.831 0.532 1.00 0.00 O ATOM 0 H ASP A 178 10.724 1.353 1.587 1.00 0.00 H new ATOM 0 HA ASP A 178 8.458 2.831 2.517 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.882 3.540 1.623 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.045 3.600 0.085 1.00 0.00 H new ATOM 95 N CYS A 179 8.535 1.541 -0.535 1.00 0.00 N ATOM 96 CA CYS A 179 7.726 1.179 -1.686 1.00 0.00 C ATOM 97 C CYS A 179 6.616 0.236 -1.216 1.00 0.00 C ATOM 98 O CYS A 179 5.466 0.372 -1.627 1.00 0.00 O ATOM 99 CB CYS A 179 8.571 0.554 -2.798 1.00 0.00 C ATOM 100 SG CYS A 179 8.157 1.324 -4.405 1.00 0.00 S ATOM 0 H CYS A 179 9.505 1.229 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 179 7.282 2.076 -2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.631 0.691 -2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.391 -0.520 -2.843 1.00 0.00 H new ATOM 0 HG CYS A 179 8.881 0.788 -5.342 1.00 0.00 H new ATOM 106 N VAL A 180 7.001 -0.699 -0.359 1.00 0.00 N ATOM 107 CA VAL A 180 6.053 -1.664 0.171 1.00 0.00 C ATOM 108 C VAL A 180 4.804 -0.929 0.660 1.00 0.00 C ATOM 109 O VAL A 180 3.760 -0.972 0.011 1.00 0.00 O ATOM 110 CB VAL A 180 6.717 -2.504 1.264 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.732 -2.816 2.392 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.311 -3.789 0.683 1.00 0.00 C ATOM 0 H VAL A 180 7.956 -0.808 -0.019 1.00 0.00 H new ATOM 0 HA VAL A 180 5.739 -2.358 -0.609 1.00 0.00 H new ATOM 0 HB VAL A 180 7.534 -1.918 1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.230 -3.414 3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.378 -1.885 2.834 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.884 -3.372 1.991 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.777 -4.368 1.481 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.520 -4.379 0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.060 -3.537 -0.067 1.00 0.00 H new ATOM 122 N ASN A 181 4.951 -0.270 1.801 1.00 0.00 N ATOM 123 CA ASN A 181 3.847 0.473 2.383 1.00 0.00 C ATOM 124 C ASN A 181 3.219 1.369 1.313 1.00 0.00 C ATOM 125 O ASN A 181 1.998 1.428 1.185 1.00 0.00 O ATOM 126 CB ASN A 181 4.329 1.369 3.526 1.00 0.00 C ATOM 127 CG ASN A 181 3.277 1.457 4.634 1.00 0.00 C ATOM 128 OD1 ASN A 181 3.579 1.423 5.816 1.00 0.00 O ATOM 129 ND2 ASN A 181 2.030 1.573 4.188 1.00 0.00 N ATOM 0 H ASN A 181 5.818 -0.236 2.337 1.00 0.00 H new ATOM 0 HA ASN A 181 3.123 -0.245 2.767 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.260 0.975 3.934 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.545 2.367 3.144 1.00 0.00 H new ATOM 0 HD21 ASN A 181 1.256 1.640 4.849 1.00 0.00 H new ATOM 0 HD22 ASN A 181 1.847 1.595 3.185 1.00 0.00 H new ATOM 136 N ILE A 182 4.085 2.047 0.572 1.00 0.00 N ATOM 137 CA ILE A 182 3.631 2.937 -0.482 1.00 0.00 C ATOM 138 C ILE A 182 2.685 2.177 -1.414 1.00 0.00 C ATOM 139 O ILE A 182 1.773 2.765 -1.993 1.00 0.00 O ATOM 140 CB ILE A 182 4.825 3.569 -1.201 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.442 4.687 -0.360 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.430 4.054 -2.598 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.817 5.084 -0.900 1.00 0.00 C ATOM 0 H ILE A 182 5.098 1.997 0.682 1.00 0.00 H new ATOM 0 HA ILE A 182 3.065 3.768 -0.061 1.00 0.00 H new ATOM 0 HB ILE A 182 5.590 2.803 -1.330 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.782 5.555 -0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.535 4.359 0.675 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.297 4.499 -3.087 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.073 3.210 -3.189 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.639 4.799 -2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.234 5.881 -0.284 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.481 4.220 -0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.717 5.434 -1.927 1.00 0.00 H new ATOM 155 N THR A 183 2.933 0.881 -1.528 1.00 0.00 N ATOM 156 CA THR A 183 2.114 0.033 -2.378 1.00 0.00 C ATOM 157 C THR A 183 0.878 -0.451 -1.618 1.00 0.00 C ATOM 158 O THR A 183 -0.213 -0.520 -2.180 1.00 0.00 O ATOM 159 CB THR A 183 2.993 -1.107 -2.897 1.00 0.00 C ATOM 160 OG1 THR A 183 2.616 -1.240 -4.265 1.00 0.00 O ATOM 161 CG2 THR A 183 2.630 -2.456 -2.276 1.00 0.00 C ATOM 0 H THR A 183 3.690 0.397 -1.046 1.00 0.00 H new ATOM 0 HA THR A 183 1.733 0.586 -3.237 1.00 0.00 H new ATOM 0 HB THR A 183 4.039 -0.883 -2.689 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.139 -1.957 -4.680 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.284 -3.230 -2.679 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.753 -2.404 -1.194 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.594 -2.698 -2.512 1.00 0.00 H new ATOM 169 N ILE A 184 1.091 -0.774 -0.351 1.00 0.00 N ATOM 170 CA ILE A 184 0.008 -1.249 0.494 1.00 0.00 C ATOM 171 C ILE A 184 -0.932 -0.086 0.812 1.00 0.00 C ATOM 172 O ILE A 184 -2.059 -0.298 1.258 1.00 0.00 O ATOM 173 CB ILE A 184 0.564 -1.950 1.734 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.312 -3.140 2.131 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.744 -0.961 2.888 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.516 -4.423 2.225 1.00 0.00 C ATOM 0 H ILE A 184 1.998 -0.716 0.111 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.582 -2.001 -0.029 1.00 0.00 H new ATOM 0 HB ILE A 184 1.551 -2.344 1.490 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.790 -2.940 3.090 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.109 -3.270 1.399 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.141 -1.485 3.758 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.439 -0.176 2.589 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.219 -0.517 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.131 -5.253 2.509 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.973 -4.633 1.258 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.297 -4.298 2.976 1.00 0.00 H new ATOM 188 N LYS A 185 -0.435 1.118 0.573 1.00 0.00 N ATOM 189 CA LYS A 185 -1.216 2.316 0.831 1.00 0.00 C ATOM 190 C LYS A 185 -2.667 2.072 0.411 1.00 0.00 C ATOM 191 O LYS A 185 -3.570 2.095 1.246 1.00 0.00 O ATOM 192 CB LYS A 185 -0.575 3.530 0.154 1.00 0.00 C ATOM 193 CG LYS A 185 -1.054 4.833 0.798 1.00 0.00 C ATOM 194 CD LYS A 185 0.107 5.575 1.461 1.00 0.00 C ATOM 195 CE LYS A 185 -0.394 6.484 2.585 1.00 0.00 C ATOM 196 NZ LYS A 185 0.743 7.013 3.371 1.00 0.00 N ATOM 0 H LYS A 185 0.500 1.290 0.203 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.225 2.543 1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.510 3.461 0.228 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.823 3.532 -0.907 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.513 5.470 0.041 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.822 4.615 1.540 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.822 4.856 1.861 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.636 6.169 0.716 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.968 7.310 2.164 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.067 5.928 3.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.385 7.628 4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.274 6.222 3.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.370 7.561 2.748 1.00 0.00 H new