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= -0.234 K(o=-0.23,f=-3!) 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 12.893 -0.055 0.321 1.00 0.00 N ATOM 50 CA VAL A 176 11.954 -1.104 -0.042 1.00 0.00 C ATOM 51 C VAL A 176 10.724 -1.017 0.864 1.00 0.00 C ATOM 52 O VAL A 176 9.606 -0.844 0.383 1.00 0.00 O ATOM 53 CB VAL A 176 12.645 -2.467 0.017 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.641 -3.578 0.333 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.393 -2.760 -1.285 1.00 0.00 C ATOM 0 HA VAL A 176 11.611 -0.972 -1.068 1.00 0.00 H new ATOM 0 HB VAL A 176 13.377 -2.436 0.824 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.159 -4.537 0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.173 -3.382 1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.875 -3.608 -0.442 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.875 -3.735 -1.216 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.689 -2.761 -2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.149 -1.992 -1.451 1.00 0.00 H new ATOM 65 N HIS A 177 10.973 -1.142 2.159 1.00 0.00 N ATOM 66 CA HIS A 177 9.900 -1.081 3.137 1.00 0.00 C ATOM 67 C HIS A 177 9.007 0.127 2.842 1.00 0.00 C ATOM 68 O HIS A 177 7.821 0.121 3.171 1.00 0.00 O ATOM 69 CB HIS A 177 10.460 -1.070 4.561 1.00 0.00 C ATOM 70 CG HIS A 177 9.594 -1.787 5.568 1.00 0.00 C ATOM 71 ND1 HIS A 177 8.386 -1.279 6.015 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.771 -2.977 6.208 1.00 0.00 C ATOM 73 CE1 HIS A 177 7.870 -2.133 6.886 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.730 -3.185 7.005 1.00 0.00 N ATOM 0 H HIS A 177 11.902 -1.285 2.554 1.00 0.00 H new ATOM 0 HA HIS A 177 9.282 -1.976 3.060 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.448 -1.529 4.555 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.591 -0.036 4.881 1.00 0.00 H new ATOM 0 HD2 HIS A 177 10.616 -3.639 6.087 1.00 0.00 H new ATOM 0 HE1 HIS A 177 6.933 -2.017 7.410 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.595 -3.997 7.607 1.00 0.00 H new ATOM 83 N ASP A 178 9.609 1.132 2.225 1.00 0.00 N ATOM 84 CA ASP A 178 8.883 2.343 1.883 1.00 0.00 C ATOM 85 C ASP A 178 8.008 2.077 0.656 1.00 0.00 C ATOM 86 O ASP A 178 6.868 2.536 0.592 1.00 0.00 O ATOM 87 CB ASP A 178 9.844 3.483 1.539 1.00 0.00 C ATOM 88 CG ASP A 178 9.325 4.885 1.861 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.180 5.174 1.452 1.00 0.00 O ATOM 90 OD2 ASP A 178 10.085 5.637 2.509 1.00 0.00 O ATOM 0 H ASP A 178 10.592 1.133 1.953 1.00 0.00 H new ATOM 0 HA ASP A 178 8.278 2.628 2.744 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.779 3.325 2.077 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.077 3.433 0.475 1.00 0.00 H new ATOM 95 N CYS A 179 8.574 1.338 -0.287 1.00 0.00 N ATOM 96 CA CYS A 179 7.858 1.006 -1.507 1.00 0.00 C ATOM 97 C CYS A 179 6.673 0.111 -1.142 1.00 0.00 C ATOM 98 O CYS A 179 5.570 0.294 -1.657 1.00 0.00 O ATOM 99 CB CYS A 179 8.776 0.346 -2.539 1.00 0.00 C ATOM 100 SG CYS A 179 8.547 1.132 -4.175 1.00 0.00 S ATOM 0 H CYS A 179 9.520 0.960 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 179 7.490 1.919 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.816 0.438 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.556 -0.720 -2.605 1.00 0.00 H new ATOM 0 HG CYS A 179 9.332 0.566 -5.042 1.00 0.00 H new ATOM 106 N VAL A 180 6.939 -0.837 -0.256 1.00 0.00 N ATOM 107 CA VAL A 180 5.908 -1.760 0.185 1.00 0.00 C ATOM 108 C VAL A 180 4.646 -0.974 0.549 1.00 0.00 C ATOM 109 O VAL A 180 3.663 -0.997 -0.190 1.00 0.00 O ATOM 110 CB VAL A 180 6.431 -2.617 1.339 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.339 -2.858 2.383 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.000 -3.942 0.825 1.00 0.00 C ATOM 0 H VAL A 180 7.854 -0.986 0.169 1.00 0.00 H new ATOM 0 HA VAL A 180 5.643 -2.447 -0.619 1.00 0.00 H new ATOM 0 HB VAL A 180 7.240 -2.069 1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.738 -3.470 3.192 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.001 -1.902 2.783 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.499 -3.374 1.918 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.365 -4.532 1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.219 -4.496 0.305 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.822 -3.743 0.138 1.00 0.00 H new ATOM 122 N ASN A 181 4.716 -0.298 1.685 1.00 0.00 N ATOM 123 CA ASN A 181 3.592 0.494 2.155 1.00 0.00 C ATOM 124 C ASN A 181 3.092 1.386 1.017 1.00 0.00 C ATOM 125 O ASN A 181 1.890 1.466 0.769 1.00 0.00 O ATOM 126 CB ASN A 181 4.003 1.397 3.319 1.00 0.00 C ATOM 127 CG ASN A 181 2.850 1.574 4.310 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.683 1.475 3.968 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.241 1.841 5.552 1.00 0.00 N ATOM 0 H ASN A 181 5.534 -0.282 2.295 1.00 0.00 H new ATOM 0 HA ASN A 181 2.812 -0.191 2.489 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.864 0.967 3.831 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.312 2.370 2.937 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.547 1.977 6.287 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.235 1.910 5.770 1.00 0.00 H new ATOM 136 N ILE A 182 4.039 2.036 0.357 1.00 0.00 N ATOM 137 CA ILE A 182 3.709 2.920 -0.748 1.00 0.00 C ATOM 138 C ILE A 182 2.820 2.174 -1.744 1.00 0.00 C ATOM 139 O ILE A 182 1.995 2.784 -2.423 1.00 0.00 O ATOM 140 CB ILE A 182 4.982 3.497 -1.371 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.610 4.552 -0.459 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.707 4.041 -2.774 1.00 0.00 C ATOM 143 CD1 ILE A 182 4.960 5.920 -0.676 1.00 0.00 C ATOM 0 H ILE A 182 5.035 1.968 0.566 1.00 0.00 H new ATOM 0 HA ILE A 182 3.139 3.778 -0.392 1.00 0.00 H new ATOM 0 HB ILE A 182 5.708 2.690 -1.475 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.496 4.252 0.583 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.680 4.618 -0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.628 4.445 -3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.340 3.236 -3.411 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.957 4.830 -2.718 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.424 6.652 -0.016 1.00 0.00 H new ATOM 0 HD12 ILE A 182 5.097 6.228 -1.713 1.00 0.00 H new ATOM 0 HD13 ILE A 182 3.895 5.856 -0.454 1.00 0.00 H new ATOM 155 N THR A 183 3.017 0.865 -1.800 1.00 0.00 N ATOM 156 CA THR A 183 2.244 0.029 -2.703 1.00 0.00 C ATOM 157 C THR A 183 0.947 -0.423 -2.030 1.00 0.00 C ATOM 158 O THR A 183 -0.093 -0.521 -2.679 1.00 0.00 O ATOM 159 CB THR A 183 3.134 -1.132 -3.151 1.00 0.00 C ATOM 160 OG1 THR A 183 2.866 -1.256 -4.545 1.00 0.00 O ATOM 161 CG2 THR A 183 2.686 -2.473 -2.564 1.00 0.00 C ATOM 0 H THR A 183 3.701 0.362 -1.234 1.00 0.00 H new ATOM 0 HA THR A 183 1.937 0.582 -3.591 1.00 0.00 H new ATOM 0 HB THR A 183 4.165 -0.934 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.403 -1.986 -4.918 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.351 -3.263 -2.913 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.721 -2.424 -1.476 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.667 -2.688 -2.885 1.00 0.00 H new ATOM 169 N ILE A 184 1.051 -0.690 -0.735 1.00 0.00 N ATOM 170 CA ILE A 184 -0.101 -1.130 0.033 1.00 0.00 C ATOM 171 C ILE A 184 -1.014 0.067 0.307 1.00 0.00 C ATOM 172 O ILE A 184 -2.148 -0.101 0.751 1.00 0.00 O ATOM 173 CB ILE A 184 0.347 -1.864 1.297 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.613 -3.007 1.638 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.517 -0.891 2.466 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.138 -4.188 2.254 1.00 0.00 C ATOM 0 H ILE A 184 1.915 -0.610 -0.199 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.685 -1.852 -0.537 1.00 0.00 H new ATOM 0 HB ILE A 184 1.323 -2.310 1.104 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.374 -2.652 2.334 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.132 -3.332 0.736 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.836 -1.439 3.352 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.269 -0.144 2.211 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.433 -0.396 2.668 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.567 -4.986 2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.881 -4.555 1.546 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.636 -3.866 3.168 1.00 0.00 H new ATOM 188 N LYS A 185 -0.484 1.250 0.032 1.00 0.00 N ATOM 189 CA LYS A 185 -1.236 2.475 0.244 1.00 0.00 C ATOM 190 C LYS A 185 -2.708 2.230 -0.096 1.00 0.00 C ATOM 191 O LYS A 185 -3.571 2.313 0.775 1.00 0.00 O ATOM 192 CB LYS A 185 -0.609 3.632 -0.537 1.00 0.00 C ATOM 193 CG LYS A 185 -1.042 4.981 0.039 1.00 0.00 C ATOM 194 CD LYS A 185 -0.037 5.481 1.079 1.00 0.00 C ATOM 195 CE LYS A 185 -0.745 6.240 2.203 1.00 0.00 C ATOM 196 NZ LYS A 185 -0.230 7.624 2.299 1.00 0.00 N ATOM 0 H LYS A 185 0.458 1.386 -0.336 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.195 2.770 1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.477 3.551 -0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.902 3.569 -1.585 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.133 5.711 -0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.027 4.886 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.512 4.636 1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.694 6.132 0.600 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.819 6.257 2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.594 5.723 3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -0.721 8.125 3.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.791 7.602 2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -0.397 8.120 1.400 1.00 0.00 H new