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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASP A 134 7.381 1.079 -1.146 1.00 0.00 N ATOM 94 CA ASP A 134 6.524 2.030 -1.906 1.00 0.00 C ATOM 95 C ASP A 134 5.908 3.016 -0.875 1.00 0.00 C ATOM 96 O ASP A 134 4.757 2.881 -0.449 1.00 0.00 O ATOM 97 CB ASP A 134 5.454 1.259 -2.733 1.00 0.00 C ATOM 98 CG ASP A 134 6.020 0.434 -3.901 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.452 -0.712 -3.773 1.00 0.00 O ATOM 100 OD2 ASP A 134 5.992 1.124 -5.085 1.00 0.00 O ATOM 0 HA ASP A 134 7.101 2.597 -2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 134 4.909 0.592 -2.065 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.733 1.975 -3.127 1.00 0.00 H new ATOM 106 N GLU A 135 6.709 4.024 -0.480 1.00 0.00 N ATOM 107 CA GLU A 135 6.309 5.044 0.533 1.00 0.00 C ATOM 108 C GLU A 135 5.394 6.142 -0.091 1.00 0.00 C ATOM 109 O GLU A 135 4.295 6.366 0.426 1.00 0.00 O ATOM 110 CB GLU A 135 7.577 5.648 1.203 1.00 0.00 C ATOM 111 CG GLU A 135 8.368 4.647 2.079 1.00 0.00 C ATOM 112 CD GLU A 135 9.654 5.245 2.655 1.00 0.00 C ATOM 113 OE1 GLU A 135 9.695 5.869 3.715 1.00 0.00 O ATOM 114 OE2 GLU A 135 10.743 5.001 1.857 1.00 0.00 O ATOM 0 H GLU A 135 7.651 4.162 -0.847 1.00 0.00 H new ATOM 0 HA GLU A 135 5.717 4.556 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.237 6.034 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.280 6.497 1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.733 4.308 2.897 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.617 3.769 1.483 1.00 0.00 H new ATOM 122 N GLN A 136 5.816 6.788 -1.200 1.00 0.00 N ATOM 123 CA GLN A 136 4.956 7.733 -1.970 1.00 0.00 C ATOM 124 C GLN A 136 3.801 7.063 -2.799 1.00 0.00 C ATOM 125 O GLN A 136 2.814 7.748 -3.085 1.00 0.00 O ATOM 126 CB GLN A 136 5.909 8.569 -2.872 1.00 0.00 C ATOM 127 CG GLN A 136 5.281 9.828 -3.514 1.00 0.00 C ATOM 128 CD GLN A 136 6.288 10.660 -4.326 1.00 0.00 C ATOM 129 OE1 GLN A 136 7.004 11.502 -3.784 1.00 0.00 O ATOM 130 NE2 GLN A 136 6.365 10.448 -5.632 1.00 0.00 N ATOM 0 H GLN A 136 6.752 6.676 -1.589 1.00 0.00 H new ATOM 0 HA GLN A 136 4.412 8.359 -1.262 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.769 8.876 -2.276 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.286 7.926 -3.667 1.00 0.00 H new ATOM 0 HG2 GLN A 136 4.461 9.525 -4.165 1.00 0.00 H new ATOM 0 HG3 GLN A 136 4.852 10.452 -2.730 1.00 0.00 H new ATOM 0 HE21 GLN A 136 5.767 9.748 -6.071 1.00 0.00 H new ATOM 0 HE22 GLN A 136 7.022 10.985 -6.198 1.00 0.00 H new ATOM 139 N PHE A 137 3.899 5.763 -3.156 1.00 0.00 N ATOM 140 CA PHE A 137 2.861 5.043 -3.934 1.00 0.00 C ATOM 141 C PHE A 137 2.088 4.090 -2.981 1.00 0.00 C ATOM 142 O PHE A 137 2.678 3.259 -2.285 1.00 0.00 O ATOM 143 CB PHE A 137 3.537 4.269 -5.109 1.00 0.00 C ATOM 144 CG PHE A 137 2.571 3.406 -5.953 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.699 4.002 -6.872 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.484 2.026 -5.723 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.753 3.231 -7.545 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.538 1.259 -6.397 1.00 0.00 C ATOM 149 CZ PHE A 137 0.672 1.861 -7.305 1.00 0.00 C ATOM 0 H PHE A 137 4.701 5.181 -2.913 1.00 0.00 H new ATOM 0 HA PHE A 137 2.147 5.744 -4.367 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.028 4.988 -5.765 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.316 3.625 -4.701 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.760 5.064 -7.060 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.154 1.555 -5.019 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.083 3.696 -8.253 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.476 0.196 -6.215 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.064 1.265 -7.824 1.00 0.00 H new ATOM 159 N ILE A 138 0.750 4.197 -3.018 1.00 0.00 N ATOM 160 CA ILE A 138 -0.160 3.250 -2.318 1.00 0.00 C ATOM 161 C ILE A 138 -1.150 2.685 -3.402 1.00 0.00 C ATOM 162 O ILE A 138 -1.803 3.488 -4.080 1.00 0.00 O ATOM 163 CB ILE A 138 -0.876 3.850 -1.056 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.770 5.106 -1.312 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.162 4.160 0.055 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.268 4.804 -1.466 1.00 0.00 C ATOM 0 H ILE A 138 0.262 4.934 -3.528 1.00 0.00 H new ATOM 0 HA ILE A 138 0.423 2.439 -1.881 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.570 3.071 -0.740 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.637 5.805 -0.486 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.419 5.608 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.348 4.575 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.675 3.242 0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 138 0.889 4.881 -0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.810 5.733 -1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.419 4.132 -2.311 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.639 4.332 -0.556 1.00 0.00 H new ATOM 178 N PRO A 139 -1.314 1.343 -3.608 1.00 0.00 N ATOM 179 CA PRO A 139 -2.263 0.779 -4.606 1.00 0.00 C ATOM 180 C PRO A 139 -3.756 0.787 -4.140 1.00 0.00 C ATOM 181 O PRO A 139 -4.094 1.222 -3.032 1.00 0.00 O ATOM 182 CB PRO A 139 -1.668 -0.634 -4.813 1.00 0.00 C ATOM 183 CG PRO A 139 -1.043 -1.017 -3.473 1.00 0.00 C ATOM 184 CD PRO A 139 -0.517 0.308 -2.929 1.00 0.00 C ATOM 0 HA PRO A 139 -2.338 1.361 -5.524 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.441 -1.346 -5.103 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.922 -0.633 -5.607 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.777 -1.463 -2.801 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.242 -1.745 -3.598 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.636 0.365 -1.847 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.546 0.427 -3.140 1.00 0.00 H new ATOM 192 N LYS A 140 -4.642 0.280 -5.022 1.00 0.00 N ATOM 193 CA LYS A 140 -6.096 0.156 -4.756 1.00 0.00 C ATOM 194 C LYS A 140 -6.331 -0.981 -3.716 1.00 0.00 C ATOM 195 O LYS A 140 -6.161 -2.172 -4.000 1.00 0.00 O ATOM 196 CB LYS A 140 -6.824 -0.099 -6.104 1.00 0.00 C ATOM 197 CG LYS A 140 -8.366 -0.040 -6.023 1.00 0.00 C ATOM 198 CD LYS A 140 -9.051 -0.265 -7.388 1.00 0.00 C ATOM 199 CE LYS A 140 -10.593 -0.256 -7.349 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.164 1.082 -7.097 1.00 0.00 N ATOM 0 H LYS A 140 -4.370 -0.058 -5.945 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.504 1.071 -4.327 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.483 0.638 -6.831 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.530 -1.079 -6.481 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.716 -0.794 -5.318 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.667 0.930 -5.627 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.715 0.508 -8.079 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.718 -1.221 -7.792 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -10.976 -0.634 -8.297 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -10.934 -0.941 -6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.202 1.019 -7.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -10.826 1.436 -6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -10.867 1.734 -7.851 1.00 0.00 H new ATOM 213 N GLY A 141 -6.712 -0.545 -2.511 1.00 0.00 N ATOM 214 CA GLY A 141 -6.876 -1.426 -1.329 1.00 0.00 C ATOM 215 C GLY A 141 -5.977 -1.140 -0.100 1.00 0.00 C ATOM 216 O GLY A 141 -5.820 -2.039 0.727 1.00 0.00 O ATOM 0 H GLY A 141 -6.919 0.435 -2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.916 -1.369 -1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.697 -2.453 -1.646 1.00 0.00 H new ATOM 220 N CYS A 142 -5.432 0.083 0.060 1.00 0.00 N ATOM 221 CA CYS A 142 -4.652 0.483 1.269 1.00 0.00 C ATOM 222 C CYS A 142 -5.529 0.683 2.539 1.00 0.00 C ATOM 223 O CYS A 142 -5.240 0.069 3.571 1.00 0.00 O ATOM 224 CB CYS A 142 -3.815 1.734 0.922 1.00 0.00 C ATOM 225 SG CYS A 142 -2.843 2.284 2.343 1.00 0.00 S ATOM 0 H CYS A 142 -5.514 0.824 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.986 -0.338 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.150 1.510 0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.475 2.538 0.596 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.151 3.335 2.015 1.00 0.00 H new