USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 170:sc= -0.0626 USER MOD ----------------------------------------------------------------- ATOM 93 N ASP A 134 7.727 1.274 -1.540 1.00 0.00 N ATOM 94 CA ASP A 134 6.755 2.236 -2.131 1.00 0.00 C ATOM 95 C ASP A 134 6.099 3.051 -0.981 1.00 0.00 C ATOM 96 O ASP A 134 4.963 2.794 -0.567 1.00 0.00 O ATOM 97 CB ASP A 134 5.705 1.478 -2.999 1.00 0.00 C ATOM 98 CG ASP A 134 6.245 0.924 -4.326 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.192 1.544 -5.388 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.784 -0.330 -4.188 1.00 0.00 O ATOM 0 HA ASP A 134 7.264 2.934 -2.796 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.300 0.652 -2.415 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.877 2.153 -3.214 1.00 0.00 H new ATOM 106 N GLU A 135 6.826 4.072 -0.487 1.00 0.00 N ATOM 107 CA GLU A 135 6.328 4.990 0.582 1.00 0.00 C ATOM 108 C GLU A 135 5.351 6.061 0.005 1.00 0.00 C ATOM 109 O GLU A 135 4.229 6.177 0.506 1.00 0.00 O ATOM 110 CB GLU A 135 7.520 5.647 1.334 1.00 0.00 C ATOM 111 CG GLU A 135 8.350 4.657 2.183 1.00 0.00 C ATOM 112 CD GLU A 135 9.547 5.316 2.871 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.685 5.309 2.403 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.203 5.907 4.060 1.00 0.00 O ATOM 0 H GLU A 135 7.769 4.291 -0.808 1.00 0.00 H new ATOM 0 HA GLU A 135 5.762 4.398 1.301 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.176 6.125 0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.137 6.434 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.706 4.207 2.939 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.705 3.848 1.544 1.00 0.00 H new ATOM 122 N GLN A 136 5.752 6.805 -1.050 1.00 0.00 N ATOM 123 CA GLN A 136 4.848 7.744 -1.777 1.00 0.00 C ATOM 124 C GLN A 136 3.729 7.092 -2.663 1.00 0.00 C ATOM 125 O GLN A 136 2.764 7.789 -2.988 1.00 0.00 O ATOM 126 CB GLN A 136 5.716 8.736 -2.606 1.00 0.00 C ATOM 127 CG GLN A 136 6.553 8.156 -3.776 1.00 0.00 C ATOM 128 CD GLN A 136 7.356 9.226 -4.531 1.00 0.00 C ATOM 129 OE1 GLN A 136 6.843 9.895 -5.428 1.00 0.00 O ATOM 130 NE2 GLN A 136 8.624 9.410 -4.193 1.00 0.00 N ATOM 0 H GLN A 136 6.701 6.777 -1.424 1.00 0.00 H new ATOM 0 HA GLN A 136 4.278 8.260 -1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.055 9.501 -3.013 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.399 9.237 -1.921 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.239 7.403 -3.386 1.00 0.00 H new ATOM 0 HG3 GLN A 136 5.887 7.649 -4.475 1.00 0.00 H new ATOM 0 HE21 GLN A 136 9.040 8.850 -3.448 1.00 0.00 H new ATOM 0 HE22 GLN A 136 9.184 10.111 -4.677 1.00 0.00 H new ATOM 139 N PHE A 137 3.843 5.798 -3.038 1.00 0.00 N ATOM 140 CA PHE A 137 2.826 5.084 -3.847 1.00 0.00 C ATOM 141 C PHE A 137 2.100 4.061 -2.929 1.00 0.00 C ATOM 142 O PHE A 137 2.730 3.211 -2.292 1.00 0.00 O ATOM 143 CB PHE A 137 3.513 4.399 -5.070 1.00 0.00 C ATOM 144 CG PHE A 137 2.568 3.537 -5.939 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.674 4.137 -6.832 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.518 2.149 -5.750 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.737 3.364 -7.515 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.579 1.379 -6.431 1.00 0.00 C ATOM 149 CZ PHE A 137 0.688 1.987 -7.311 1.00 0.00 C ATOM 0 H PHE A 137 4.644 5.217 -2.788 1.00 0.00 H new ATOM 0 HA PHE A 137 2.084 5.777 -4.244 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.960 5.170 -5.698 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.327 3.771 -4.708 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.710 5.204 -6.993 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.212 1.674 -5.072 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.049 3.833 -8.203 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.542 0.311 -6.277 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.043 1.390 -7.836 1.00 0.00 H new ATOM 159 N ILE A 138 0.760 4.138 -2.927 1.00 0.00 N ATOM 160 CA ILE A 138 -0.114 3.137 -2.252 1.00 0.00 C ATOM 161 C ILE A 138 -1.115 2.584 -3.335 1.00 0.00 C ATOM 162 O ILE A 138 -1.686 3.390 -4.083 1.00 0.00 O ATOM 163 CB ILE A 138 -0.811 3.674 -0.950 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.780 4.888 -1.119 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.253 4.007 0.130 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.245 4.523 -1.411 1.00 0.00 C ATOM 0 H ILE A 138 0.244 4.888 -3.388 1.00 0.00 H new ATOM 0 HA ILE A 138 0.495 2.319 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.456 2.850 -0.645 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.746 5.488 -0.210 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.411 5.517 -1.929 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.243 4.378 1.027 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.818 3.107 0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 138 0.932 4.770 -0.251 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.834 5.435 -1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.300 3.952 -2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.641 3.923 -0.591 1.00 0.00 H new ATOM 178 N PRO A 139 -1.382 1.250 -3.466 1.00 0.00 N ATOM 179 CA PRO A 139 -2.323 0.700 -4.481 1.00 0.00 C ATOM 180 C PRO A 139 -3.831 0.773 -4.063 1.00 0.00 C ATOM 181 O PRO A 139 -4.194 1.296 -3.003 1.00 0.00 O ATOM 182 CB PRO A 139 -1.775 -0.740 -4.622 1.00 0.00 C ATOM 183 CG PRO A 139 -1.287 -1.109 -3.223 1.00 0.00 C ATOM 184 CD PRO A 139 -0.685 0.196 -2.706 1.00 0.00 C ATOM 0 HA PRO A 139 -2.348 1.261 -5.415 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.549 -1.426 -4.965 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.964 -0.785 -5.349 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.104 -1.454 -2.590 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.548 -1.909 -3.253 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.844 0.309 -1.634 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.391 0.231 -2.874 1.00 0.00 H new ATOM 192 N LYS A 140 -4.697 0.215 -4.931 1.00 0.00 N ATOM 193 CA LYS A 140 -6.154 0.082 -4.683 1.00 0.00 C ATOM 194 C LYS A 140 -6.374 -1.064 -3.650 1.00 0.00 C ATOM 195 O LYS A 140 -6.155 -2.247 -3.935 1.00 0.00 O ATOM 196 CB LYS A 140 -6.855 -0.187 -6.043 1.00 0.00 C ATOM 197 CG LYS A 140 -8.398 -0.144 -6.002 1.00 0.00 C ATOM 198 CD LYS A 140 -9.037 -0.455 -7.370 1.00 0.00 C ATOM 199 CE LYS A 140 -10.574 -0.399 -7.341 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.152 -0.741 -8.653 1.00 0.00 N ATOM 0 H LYS A 140 -4.407 -0.161 -5.834 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.586 0.990 -4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.505 0.549 -6.767 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.543 -1.166 -6.408 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.758 -0.862 -5.265 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.721 0.843 -5.670 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.667 0.256 -8.108 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.721 -1.446 -7.696 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -10.950 -1.089 -6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -10.897 0.600 -7.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.189 -0.694 -8.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -10.812 -0.067 -9.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -10.863 -1.704 -8.919 1.00 0.00 H new ATOM 213 N GLY A 141 -6.795 -0.655 -2.450 1.00 0.00 N ATOM 214 CA GLY A 141 -6.923 -1.555 -1.274 1.00 0.00 C ATOM 215 C GLY A 141 -6.091 -1.204 -0.011 1.00 0.00 C ATOM 216 O GLY A 141 -6.381 -1.769 1.047 1.00 0.00 O ATOM 0 H GLY A 141 -7.060 0.310 -2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.974 -1.586 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.648 -2.562 -1.589 1.00 0.00 H new ATOM 220 N CYS A 142 -5.094 -0.296 -0.086 1.00 0.00 N ATOM 221 CA CYS A 142 -4.348 0.211 1.101 1.00 0.00 C ATOM 222 C CYS A 142 -5.239 1.215 1.890 1.00 0.00 C ATOM 223 O CYS A 142 -5.805 0.833 2.919 1.00 0.00 O ATOM 224 CB CYS A 142 -2.986 0.767 0.621 1.00 0.00 C ATOM 225 SG CYS A 142 -2.186 1.736 1.923 1.00 0.00 S ATOM 0 H CYS A 142 -4.779 0.110 -0.967 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.119 -0.580 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.337 -0.057 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.134 1.389 -0.262 1.00 0.00 H new ATOM 0 HG CYS A 142 -0.964 2.007 1.573 1.00 0.00 H new