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 7.879 1.486 -1.383 1.00 0.00 N ATOM 94 CA ASP A 134 7.020 2.449 -2.129 1.00 0.00 C ATOM 95 C ASP A 134 6.407 3.437 -1.097 1.00 0.00 C ATOM 96 O ASP A 134 5.263 3.291 -0.657 1.00 0.00 O ATOM 97 CB ASP A 134 5.937 1.694 -2.956 1.00 0.00 C ATOM 98 CG ASP A 134 6.478 0.845 -4.117 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.552 1.252 -5.275 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.860 -0.409 -3.710 1.00 0.00 O ATOM 0 HA ASP A 134 7.606 3.015 -2.853 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.375 1.046 -2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 134 5.234 2.424 -3.357 1.00 0.00 H new ATOM 106 N GLU A 135 7.187 4.468 -0.718 1.00 0.00 N ATOM 107 CA GLU A 135 6.767 5.479 0.300 1.00 0.00 C ATOM 108 C GLU A 135 5.644 6.431 -0.216 1.00 0.00 C ATOM 109 O GLU A 135 4.629 6.580 0.471 1.00 0.00 O ATOM 110 CB GLU A 135 8.004 6.281 0.798 1.00 0.00 C ATOM 111 CG GLU A 135 9.007 5.443 1.624 1.00 0.00 C ATOM 112 CD GLU A 135 10.239 6.241 2.056 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.303 6.870 3.112 1.00 0.00 O ATOM 114 OE2 GLU A 135 11.253 6.170 1.135 1.00 0.00 O ATOM 0 H GLU A 135 8.119 4.632 -1.098 1.00 0.00 H new ATOM 0 HA GLU A 135 6.335 4.934 1.139 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.522 6.702 -0.064 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.660 7.119 1.405 1.00 0.00 H new ATOM 0 HG2 GLU A 135 8.504 5.054 2.509 1.00 0.00 H new ATOM 0 HG3 GLU A 135 9.326 4.583 1.035 1.00 0.00 H new ATOM 122 N GLN A 136 5.804 7.041 -1.409 1.00 0.00 N ATOM 123 CA GLN A 136 4.742 7.875 -2.043 1.00 0.00 C ATOM 124 C GLN A 136 3.555 7.089 -2.699 1.00 0.00 C ATOM 125 O GLN A 136 2.512 7.709 -2.928 1.00 0.00 O ATOM 126 CB GLN A 136 5.395 8.812 -3.102 1.00 0.00 C ATOM 127 CG GLN A 136 6.427 9.852 -2.596 1.00 0.00 C ATOM 128 CD GLN A 136 5.855 10.924 -1.650 1.00 0.00 C ATOM 129 OE1 GLN A 136 5.153 11.842 -2.073 1.00 0.00 O ATOM 130 NE2 GLN A 136 6.141 10.833 -0.359 1.00 0.00 N ATOM 0 H GLN A 136 6.660 6.976 -1.961 1.00 0.00 H new ATOM 0 HA GLN A 136 4.287 8.433 -1.224 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.885 8.187 -3.848 1.00 0.00 H new ATOM 0 HB3 GLN A 136 4.597 9.351 -3.613 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.230 9.325 -2.081 1.00 0.00 H new ATOM 0 HG3 GLN A 136 6.873 10.349 -3.458 1.00 0.00 H new ATOM 0 HE21 GLN A 136 6.724 10.068 -0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 136 5.778 11.528 0.294 1.00 0.00 H new ATOM 139 N PHE A 137 3.687 5.776 -2.995 1.00 0.00 N ATOM 140 CA PHE A 137 2.626 4.969 -3.649 1.00 0.00 C ATOM 141 C PHE A 137 2.168 3.823 -2.703 1.00 0.00 C ATOM 142 O PHE A 137 2.966 2.997 -2.251 1.00 0.00 O ATOM 143 CB PHE A 137 3.157 4.409 -5.007 1.00 0.00 C ATOM 144 CG PHE A 137 2.163 3.496 -5.766 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.058 4.042 -6.431 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.299 2.103 -5.696 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.106 3.208 -7.014 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.344 1.273 -6.277 1.00 0.00 C ATOM 149 CZ PHE A 137 0.250 1.826 -6.937 1.00 0.00 C ATOM 0 H PHE A 137 4.532 5.244 -2.788 1.00 0.00 H new ATOM 0 HA PHE A 137 1.760 5.598 -3.853 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.423 5.248 -5.651 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.073 3.849 -4.820 1.00 0.00 H new ATOM 0 HD1 PHE A 137 0.943 5.114 -6.492 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.149 1.671 -5.189 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.744 3.634 -7.526 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.452 0.200 -6.216 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.488 1.181 -7.390 1.00 0.00 H new ATOM 159 N ILE A 138 0.844 3.752 -2.501 1.00 0.00 N ATOM 160 CA ILE A 138 0.166 2.567 -1.904 1.00 0.00 C ATOM 161 C ILE A 138 -0.921 2.083 -2.942 1.00 0.00 C ATOM 162 O ILE A 138 -1.533 2.921 -3.619 1.00 0.00 O ATOM 163 CB ILE A 138 -0.371 2.805 -0.443 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.216 4.088 -0.172 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.823 2.794 0.548 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.626 4.117 -0.774 1.00 0.00 C ATOM 0 H ILE A 138 0.204 4.508 -2.743 1.00 0.00 H new ATOM 0 HA ILE A 138 0.886 1.765 -1.741 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.074 1.984 -0.300 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.303 4.218 0.907 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -0.664 4.947 -0.553 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.456 2.958 1.561 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.329 1.830 0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.523 3.586 0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.112 5.058 -0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -2.561 4.027 -1.858 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.209 3.287 -0.375 1.00 0.00 H new ATOM 178 N PRO A 139 -1.204 0.758 -3.131 1.00 0.00 N ATOM 179 CA PRO A 139 -2.150 0.267 -4.173 1.00 0.00 C ATOM 180 C PRO A 139 -3.660 0.523 -3.869 1.00 0.00 C ATOM 181 O PRO A 139 -4.038 0.981 -2.784 1.00 0.00 O ATOM 182 CB PRO A 139 -1.766 -1.228 -4.261 1.00 0.00 C ATOM 183 CG PRO A 139 -1.245 -1.598 -2.874 1.00 0.00 C ATOM 184 CD PRO A 139 -0.524 -0.335 -2.413 1.00 0.00 C ATOM 0 HA PRO A 139 -2.055 0.802 -5.118 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.627 -1.839 -4.533 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -1.005 -1.393 -5.023 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.058 -1.865 -2.198 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.570 -2.453 -2.914 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.598 -0.207 -1.333 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.537 -0.371 -2.658 1.00 0.00 H new ATOM 192 N LYS A 140 -4.512 0.218 -4.870 1.00 0.00 N ATOM 193 CA LYS A 140 -5.982 0.412 -4.794 1.00 0.00 C ATOM 194 C LYS A 140 -6.604 -0.668 -3.861 1.00 0.00 C ATOM 195 O LYS A 140 -6.652 -1.860 -4.185 1.00 0.00 O ATOM 196 CB LYS A 140 -6.567 0.371 -6.235 1.00 0.00 C ATOM 197 CG LYS A 140 -8.051 0.788 -6.373 1.00 0.00 C ATOM 198 CD LYS A 140 -8.311 2.304 -6.207 1.00 0.00 C ATOM 199 CE LYS A 140 -9.793 2.719 -6.283 1.00 0.00 C ATOM 200 NZ LYS A 140 -10.569 2.315 -5.094 1.00 0.00 N ATOM 0 H LYS A 140 -4.201 -0.172 -5.760 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.227 1.383 -4.363 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -5.966 1.023 -6.869 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.456 -0.642 -6.623 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.413 0.476 -7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.637 0.248 -5.629 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -7.908 2.624 -5.246 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -7.759 2.840 -6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -9.856 3.801 -6.400 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -10.243 2.276 -7.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -11.557 2.621 -5.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -10.537 1.280 -4.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -10.161 2.758 -4.246 1.00 0.00 H new ATOM 213 N GLY A 141 -7.051 -0.190 -2.697 1.00 0.00 N ATOM 214 CA GLY A 141 -7.547 -1.050 -1.593 1.00 0.00 C ATOM 215 C GLY A 141 -6.721 -1.067 -0.278 1.00 0.00 C ATOM 216 O GLY A 141 -7.206 -1.641 0.701 1.00 0.00 O ATOM 0 H GLY A 141 -7.084 0.807 -2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.562 -0.735 -1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.611 -2.073 -1.965 1.00 0.00 H new ATOM 220 N CYS A 142 -5.517 -0.458 -0.226 1.00 0.00 N ATOM 221 CA CYS A 142 -4.687 -0.377 1.006 1.00 0.00 C ATOM 222 C CYS A 142 -5.197 0.751 1.949 1.00 0.00 C ATOM 223 O CYS A 142 -5.755 0.448 3.007 1.00 0.00 O ATOM 224 CB CYS A 142 -3.201 -0.243 0.601 1.00 0.00 C ATOM 225 SG CYS A 142 -2.170 -0.263 2.080 1.00 0.00 S ATOM 0 H CYS A 142 -5.089 -0.007 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.778 -1.292 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.919 -1.060 -0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.046 0.684 0.049 1.00 0.00 H new ATOM 0 HG CYS A 142 -0.920 -0.153 1.739 1.00 0.00 H new