USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 180:sc= -0.073 USER MOD ----------------------------------------------------------------- ATOM 106 N GLU A 135 6.823 2.985 0.669 1.00 0.00 N ATOM 107 CA GLU A 135 6.383 3.058 2.096 1.00 0.00 C ATOM 108 C GLU A 135 5.465 4.292 2.376 1.00 0.00 C ATOM 109 O GLU A 135 4.470 4.136 3.090 1.00 0.00 O ATOM 110 CB GLU A 135 7.617 3.074 3.040 1.00 0.00 C ATOM 111 CG GLU A 135 8.468 1.786 3.004 1.00 0.00 C ATOM 112 CD GLU A 135 9.621 1.805 4.010 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.754 2.198 3.735 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.243 1.336 5.243 1.00 0.00 O ATOM 0 HA GLU A 135 5.788 2.167 2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.251 3.920 2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.275 3.240 4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.828 0.928 3.209 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.871 1.651 2.000 1.00 0.00 H new ATOM 122 N GLN A 136 5.759 5.484 1.804 1.00 0.00 N ATOM 123 CA GLN A 136 4.842 6.665 1.849 1.00 0.00 C ATOM 124 C GLN A 136 3.560 6.629 0.946 1.00 0.00 C ATOM 125 O GLN A 136 2.751 7.560 1.011 1.00 0.00 O ATOM 126 CB GLN A 136 5.689 7.944 1.585 1.00 0.00 C ATOM 127 CG GLN A 136 6.300 8.109 0.168 1.00 0.00 C ATOM 128 CD GLN A 136 7.103 9.408 0.004 1.00 0.00 C ATOM 129 OE1 GLN A 136 6.547 10.473 -0.267 1.00 0.00 O ATOM 130 NE2 GLN A 136 8.418 9.354 0.159 1.00 0.00 N ATOM 0 H GLN A 136 6.629 5.661 1.301 1.00 0.00 H new ATOM 0 HA GLN A 136 4.404 6.653 2.847 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.061 8.812 1.786 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.504 7.965 2.309 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.949 7.259 -0.042 1.00 0.00 H new ATOM 0 HG3 GLN A 136 5.499 8.089 -0.571 1.00 0.00 H new ATOM 0 HE21 GLN A 136 8.869 8.467 0.383 1.00 0.00 H new ATOM 0 HE22 GLN A 136 8.979 10.199 0.054 1.00 0.00 H new ATOM 139 N PHE A 137 3.367 5.566 0.148 1.00 0.00 N ATOM 140 CA PHE A 137 2.117 5.305 -0.602 1.00 0.00 C ATOM 141 C PHE A 137 1.757 3.819 -0.369 1.00 0.00 C ATOM 142 O PHE A 137 2.532 2.904 -0.661 1.00 0.00 O ATOM 143 CB PHE A 137 2.274 5.636 -2.118 1.00 0.00 C ATOM 144 CG PHE A 137 1.228 5.028 -3.087 1.00 0.00 C ATOM 145 CD1 PHE A 137 -0.039 5.603 -3.237 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.516 3.831 -3.760 1.00 0.00 C ATOM 147 CE1 PHE A 137 -0.958 5.055 -4.129 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.594 3.282 -4.645 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.633 3.906 -4.845 1.00 0.00 C ATOM 0 H PHE A 137 4.080 4.852 0.001 1.00 0.00 H new ATOM 0 HA PHE A 137 1.314 5.951 -0.247 1.00 0.00 H new ATOM 0 HB2 PHE A 137 2.250 6.720 -2.232 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.262 5.304 -2.436 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.305 6.475 -2.659 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.459 3.333 -3.590 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.923 5.521 -4.265 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.831 2.372 -5.176 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.335 3.498 -5.557 1.00 0.00 H new ATOM 159 N ILE A 138 0.502 3.614 0.039 1.00 0.00 N ATOM 160 CA ILE A 138 -0.206 2.331 -0.108 1.00 0.00 C ATOM 161 C ILE A 138 -1.418 2.581 -1.089 1.00 0.00 C ATOM 162 O ILE A 138 -1.884 3.721 -1.239 1.00 0.00 O ATOM 163 CB ILE A 138 -0.589 1.721 1.282 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.408 2.654 2.220 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.692 1.224 2.009 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.920 2.732 1.964 1.00 0.00 C ATOM 0 H ILE A 138 -0.060 4.338 0.486 1.00 0.00 H new ATOM 0 HA ILE A 138 0.431 1.564 -0.548 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.260 0.892 1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.253 2.325 3.247 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -0.997 3.661 2.142 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.420 0.800 2.976 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.181 0.461 1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.374 2.061 2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.376 3.414 2.682 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.099 3.097 0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.359 1.741 2.075 1.00 0.00 H new ATOM 178 N PRO A 139 -1.968 1.556 -1.789 1.00 0.00 N ATOM 179 CA PRO A 139 -2.999 1.736 -2.845 1.00 0.00 C ATOM 180 C PRO A 139 -4.418 2.151 -2.352 1.00 0.00 C ATOM 181 O PRO A 139 -4.735 2.092 -1.158 1.00 0.00 O ATOM 182 CB PRO A 139 -3.017 0.343 -3.524 1.00 0.00 C ATOM 183 CG PRO A 139 -1.849 -0.456 -2.952 1.00 0.00 C ATOM 184 CD PRO A 139 -1.615 0.151 -1.578 1.00 0.00 C ATOM 0 HA PRO A 139 -2.745 2.572 -3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -3.961 -0.166 -3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -2.922 0.441 -4.605 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.089 -1.517 -2.882 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.963 -0.370 -3.581 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -2.241 -0.315 -0.817 1.00 0.00 H new ATOM 0 HD3 PRO A 139 -0.580 0.037 -1.254 1.00 0.00 H new ATOM 192 N LYS A 140 -5.286 2.472 -3.335 1.00 0.00 N ATOM 193 CA LYS A 140 -6.762 2.494 -3.133 1.00 0.00 C ATOM 194 C LYS A 140 -7.260 1.023 -3.329 1.00 0.00 C ATOM 195 O LYS A 140 -7.726 0.603 -4.393 1.00 0.00 O ATOM 196 CB LYS A 140 -7.390 3.522 -4.111 1.00 0.00 C ATOM 197 CG LYS A 140 -8.896 3.778 -3.882 1.00 0.00 C ATOM 198 CD LYS A 140 -9.494 4.827 -4.837 1.00 0.00 C ATOM 199 CE LYS A 140 -10.992 5.065 -4.575 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.549 6.072 -5.495 1.00 0.00 N ATOM 0 H LYS A 140 -4.995 2.721 -4.280 1.00 0.00 H new ATOM 0 HA LYS A 140 -7.061 2.820 -2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.855 4.467 -4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.244 3.170 -5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -9.438 2.840 -4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -9.048 4.106 -2.854 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.954 5.767 -4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -9.355 4.499 -5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -11.536 4.127 -4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -11.134 5.393 -3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.560 6.208 -5.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -11.046 6.974 -5.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -11.435 5.747 -6.476 1.00 0.00 H new ATOM 213 N GLY A 141 -7.066 0.263 -2.249 1.00 0.00 N ATOM 214 CA GLY A 141 -7.084 -1.214 -2.274 1.00 0.00 C ATOM 215 C GLY A 141 -6.935 -1.793 -0.859 1.00 0.00 C ATOM 216 O GLY A 141 -7.849 -2.451 -0.354 1.00 0.00 O ATOM 0 H GLY A 141 -6.890 0.651 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.018 -1.562 -2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.276 -1.580 -2.907 1.00 0.00 H new ATOM 220 N CYS A 142 -5.788 -1.502 -0.219 1.00 0.00 N ATOM 221 CA CYS A 142 -5.569 -1.766 1.227 1.00 0.00 C ATOM 222 C CYS A 142 -6.510 -0.937 2.157 1.00 0.00 C ATOM 223 O CYS A 142 -7.268 -1.517 2.939 1.00 0.00 O ATOM 224 CB CYS A 142 -4.082 -1.494 1.526 1.00 0.00 C ATOM 225 SG CYS A 142 -3.005 -2.660 0.680 1.00 0.00 S ATOM 0 H CYS A 142 -4.984 -1.078 -0.683 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.821 -2.804 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.830 -0.479 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.910 -1.555 2.601 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.765 -2.388 0.961 1.00 0.00 H new