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 7.588 1.432 -0.507 1.00 0.00 N ATOM 94 CA ASP A 134 6.921 2.311 -1.509 1.00 0.00 C ATOM 95 C ASP A 134 6.315 3.524 -0.749 1.00 0.00 C ATOM 96 O ASP A 134 5.141 3.526 -0.364 1.00 0.00 O ATOM 97 CB ASP A 134 5.852 1.513 -2.310 1.00 0.00 C ATOM 98 CG ASP A 134 6.410 0.402 -3.213 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.674 -0.730 -2.809 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.578 0.821 -4.509 1.00 0.00 O ATOM 0 HA ASP A 134 7.637 2.678 -2.244 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.149 1.068 -1.605 1.00 0.00 H new ATOM 0 HB3 ASP A 134 5.286 2.211 -2.927 1.00 0.00 H new ATOM 106 N GLU A 135 7.136 4.571 -0.540 1.00 0.00 N ATOM 107 CA GLU A 135 6.730 5.781 0.238 1.00 0.00 C ATOM 108 C GLU A 135 5.698 6.673 -0.517 1.00 0.00 C ATOM 109 O GLU A 135 4.647 6.983 0.052 1.00 0.00 O ATOM 110 CB GLU A 135 7.983 6.608 0.657 1.00 0.00 C ATOM 111 CG GLU A 135 9.042 5.881 1.521 1.00 0.00 C ATOM 112 CD GLU A 135 8.548 5.421 2.898 1.00 0.00 C ATOM 113 OE1 GLU A 135 8.105 4.294 3.115 1.00 0.00 O ATOM 114 OE2 GLU A 135 8.655 6.407 3.845 1.00 0.00 O ATOM 0 H GLU A 135 8.091 4.613 -0.897 1.00 0.00 H new ATOM 0 HA GLU A 135 6.226 5.423 1.136 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.472 6.967 -0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.643 7.487 1.205 1.00 0.00 H new ATOM 0 HG2 GLU A 135 9.403 5.011 0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 135 9.894 6.546 1.661 1.00 0.00 H new ATOM 122 N GLN A 136 5.974 7.053 -1.782 1.00 0.00 N ATOM 123 CA GLN A 136 5.006 7.803 -2.636 1.00 0.00 C ATOM 124 C GLN A 136 3.824 6.959 -3.224 1.00 0.00 C ATOM 125 O GLN A 136 2.824 7.566 -3.620 1.00 0.00 O ATOM 126 CB GLN A 136 5.780 8.491 -3.797 1.00 0.00 C ATOM 127 CG GLN A 136 6.738 9.630 -3.371 1.00 0.00 C ATOM 128 CD GLN A 136 7.439 10.306 -4.561 1.00 0.00 C ATOM 129 OE1 GLN A 136 6.897 11.215 -5.188 1.00 0.00 O ATOM 130 NE2 GLN A 136 8.649 9.884 -4.895 1.00 0.00 N ATOM 0 H GLN A 136 6.862 6.855 -2.244 1.00 0.00 H new ATOM 0 HA GLN A 136 4.533 8.526 -1.972 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.357 7.733 -4.327 1.00 0.00 H new ATOM 0 HB3 GLN A 136 5.056 8.894 -4.506 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.176 10.380 -2.814 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.492 9.228 -2.694 1.00 0.00 H new ATOM 0 HE21 GLN A 136 9.089 9.130 -4.368 1.00 0.00 H new ATOM 0 HE22 GLN A 136 9.141 10.313 -5.679 1.00 0.00 H new ATOM 139 N PHE A 137 3.914 5.611 -3.284 1.00 0.00 N ATOM 140 CA PHE A 137 2.860 4.743 -3.866 1.00 0.00 C ATOM 141 C PHE A 137 2.249 3.836 -2.760 1.00 0.00 C ATOM 142 O PHE A 137 2.945 3.061 -2.098 1.00 0.00 O ATOM 143 CB PHE A 137 3.463 3.903 -5.036 1.00 0.00 C ATOM 144 CG PHE A 137 2.478 2.907 -5.692 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.475 3.361 -6.557 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.511 1.552 -5.334 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.516 2.476 -7.047 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.549 0.672 -5.823 1.00 0.00 C ATOM 149 CZ PHE A 137 0.553 1.134 -6.678 1.00 0.00 C ATOM 0 H PHE A 137 4.718 5.093 -2.931 1.00 0.00 H new ATOM 0 HA PHE A 137 2.055 5.357 -4.271 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.832 4.585 -5.802 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.323 3.348 -4.661 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.444 4.401 -6.846 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.286 1.189 -4.676 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.256 2.831 -7.713 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.576 -0.370 -5.539 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.193 0.450 -7.056 1.00 0.00 H new ATOM 159 N ILE A 138 0.913 3.903 -2.647 1.00 0.00 N ATOM 160 CA ILE A 138 0.099 2.919 -1.877 1.00 0.00 C ATOM 161 C ILE A 138 -0.944 2.313 -2.891 1.00 0.00 C ATOM 162 O ILE A 138 -1.477 3.060 -3.724 1.00 0.00 O ATOM 163 CB ILE A 138 -0.538 3.496 -0.559 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.478 4.735 -0.714 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.584 3.825 0.462 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.953 4.409 -1.004 1.00 0.00 C ATOM 0 H ILE A 138 0.356 4.638 -3.083 1.00 0.00 H new ATOM 0 HA ILE A 138 0.739 2.130 -1.481 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.195 2.699 -0.210 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.427 5.326 0.200 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.096 5.361 -1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.140 4.224 1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.140 2.917 0.696 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.260 4.565 0.034 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.520 5.336 -1.094 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.025 3.848 -1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.361 3.812 -0.188 1.00 0.00 H new ATOM 178 N PRO A 139 -1.287 0.990 -2.878 1.00 0.00 N ATOM 179 CA PRO A 139 -2.216 0.382 -3.870 1.00 0.00 C ATOM 180 C PRO A 139 -3.715 0.769 -3.682 1.00 0.00 C ATOM 181 O PRO A 139 -4.129 1.277 -2.633 1.00 0.00 O ATOM 182 CB PRO A 139 -1.948 -1.125 -3.671 1.00 0.00 C ATOM 183 CG PRO A 139 -1.536 -1.266 -2.206 1.00 0.00 C ATOM 184 CD PRO A 139 -0.728 0.002 -1.938 1.00 0.00 C ATOM 0 HA PRO A 139 -2.035 0.736 -4.885 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.838 -1.716 -3.889 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -1.161 -1.477 -4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.404 -1.335 -1.550 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.940 -2.164 -2.041 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.834 0.331 -0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.336 -0.158 -2.114 1.00 0.00 H new ATOM 192 N LYS A 140 -4.518 0.491 -4.729 1.00 0.00 N ATOM 193 CA LYS A 140 -5.985 0.740 -4.727 1.00 0.00 C ATOM 194 C LYS A 140 -6.671 -0.394 -3.912 1.00 0.00 C ATOM 195 O LYS A 140 -6.834 -1.526 -4.380 1.00 0.00 O ATOM 196 CB LYS A 140 -6.532 0.810 -6.179 1.00 0.00 C ATOM 197 CG LYS A 140 -6.084 2.052 -6.985 1.00 0.00 C ATOM 198 CD LYS A 140 -6.676 2.091 -8.407 1.00 0.00 C ATOM 199 CE LYS A 140 -6.224 3.330 -9.201 1.00 0.00 C ATOM 200 NZ LYS A 140 -6.803 3.343 -10.556 1.00 0.00 N ATOM 0 H LYS A 140 -4.175 0.088 -5.601 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.203 1.701 -4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.216 -0.086 -6.714 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.621 0.792 -6.143 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -6.381 2.953 -6.449 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -4.996 2.064 -7.050 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -6.379 1.191 -8.945 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -7.764 2.081 -8.344 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -6.521 4.233 -8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -5.136 3.343 -9.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -6.479 4.191 -11.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -6.499 2.493 -11.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -7.841 3.355 -10.490 1.00 0.00 H new ATOM 213 N GLY A 141 -7.022 -0.043 -2.668 1.00 0.00 N ATOM 214 CA GLY A 141 -7.538 -1.002 -1.659 1.00 0.00 C ATOM 215 C GLY A 141 -6.637 -1.270 -0.425 1.00 0.00 C ATOM 216 O GLY A 141 -6.815 -2.311 0.214 1.00 0.00 O ATOM 0 H GLY A 141 -6.959 0.915 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.501 -0.636 -1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.723 -1.953 -2.158 1.00 0.00 H new ATOM 220 N CYS A 142 -5.718 -0.350 -0.061 1.00 0.00 N ATOM 221 CA CYS A 142 -4.865 -0.467 1.156 1.00 0.00 C ATOM 222 C CYS A 142 -5.694 -0.336 2.468 1.00 0.00 C ATOM 223 O CYS A 142 -5.787 -1.309 3.222 1.00 0.00 O ATOM 224 CB CYS A 142 -3.708 0.557 1.062 1.00 0.00 C ATOM 225 SG CYS A 142 -2.695 0.476 2.554 1.00 0.00 S ATOM 0 H CYS A 142 -5.541 0.498 -0.599 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.432 -1.466 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.096 0.348 0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.110 1.563 0.939 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.725 1.337 2.467 1.00 0.00 H new