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 7.546 1.157 -1.277 1.00 0.00 N ATOM 94 CA ASP A 134 6.650 2.103 -2.003 1.00 0.00 C ATOM 95 C ASP A 134 6.017 3.055 -0.951 1.00 0.00 C ATOM 96 O ASP A 134 4.866 2.893 -0.535 1.00 0.00 O ATOM 97 CB ASP A 134 5.593 1.322 -2.837 1.00 0.00 C ATOM 98 CG ASP A 134 6.166 0.578 -4.054 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.707 -0.525 -3.980 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.008 1.287 -5.217 1.00 0.00 O ATOM 0 HA ASP A 134 7.207 2.703 -2.723 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.096 0.602 -2.187 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.830 2.021 -3.180 1.00 0.00 H new ATOM 106 N GLU A 135 6.799 4.065 -0.527 1.00 0.00 N ATOM 107 CA GLU A 135 6.373 5.052 0.509 1.00 0.00 C ATOM 108 C GLU A 135 5.431 6.142 -0.085 1.00 0.00 C ATOM 109 O GLU A 135 4.335 6.338 0.449 1.00 0.00 O ATOM 110 CB GLU A 135 7.625 5.669 1.195 1.00 0.00 C ATOM 111 CG GLU A 135 8.435 4.665 2.051 1.00 0.00 C ATOM 112 CD GLU A 135 9.711 5.270 2.640 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.820 5.145 2.122 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.471 5.957 3.803 1.00 0.00 O ATOM 0 H GLU A 135 7.740 4.228 -0.884 1.00 0.00 H new ATOM 0 HA GLU A 135 5.791 4.531 1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.278 6.086 0.428 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.308 6.497 1.829 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.806 4.298 2.862 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.698 3.803 1.437 1.00 0.00 H new ATOM 122 N GLN A 136 5.826 6.814 -1.189 1.00 0.00 N ATOM 123 CA GLN A 136 4.939 7.763 -1.927 1.00 0.00 C ATOM 124 C GLN A 136 3.788 7.101 -2.762 1.00 0.00 C ATOM 125 O GLN A 136 2.815 7.799 -3.064 1.00 0.00 O ATOM 126 CB GLN A 136 5.809 8.656 -2.857 1.00 0.00 C ATOM 127 CG GLN A 136 6.754 9.644 -2.131 1.00 0.00 C ATOM 128 CD GLN A 136 7.552 10.535 -3.097 1.00 0.00 C ATOM 129 OE1 GLN A 136 7.074 11.576 -3.548 1.00 0.00 O ATOM 130 NE2 GLN A 136 8.775 10.154 -3.433 1.00 0.00 N ATOM 0 H GLN A 136 6.757 6.721 -1.596 1.00 0.00 H new ATOM 0 HA GLN A 136 4.433 8.347 -1.158 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.409 8.009 -3.497 1.00 0.00 H new ATOM 0 HB3 GLN A 136 5.147 9.225 -3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.167 10.276 -1.464 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.449 9.081 -1.507 1.00 0.00 H new ATOM 0 HE21 GLN A 136 9.162 9.290 -3.054 1.00 0.00 H new ATOM 0 HE22 GLN A 136 9.330 10.725 -4.071 1.00 0.00 H new ATOM 139 N PHE A 137 3.876 5.800 -3.120 1.00 0.00 N ATOM 140 CA PHE A 137 2.826 5.084 -3.885 1.00 0.00 C ATOM 141 C PHE A 137 2.086 4.110 -2.928 1.00 0.00 C ATOM 142 O PHE A 137 2.703 3.272 -2.264 1.00 0.00 O ATOM 143 CB PHE A 137 3.475 4.330 -5.088 1.00 0.00 C ATOM 144 CG PHE A 137 2.496 3.458 -5.909 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.579 4.047 -6.787 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.438 2.075 -5.686 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.619 3.267 -7.429 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.478 1.299 -6.328 1.00 0.00 C ATOM 149 CZ PHE A 137 0.569 1.895 -7.198 1.00 0.00 C ATOM 0 H PHE A 137 4.678 5.215 -2.887 1.00 0.00 H new ATOM 0 HA PHE A 137 2.100 5.788 -4.291 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.933 5.062 -5.753 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.277 3.695 -4.711 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.616 5.111 -6.968 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.142 1.610 -5.012 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.086 3.727 -8.106 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.438 0.234 -6.151 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.176 1.292 -7.695 1.00 0.00 H new ATOM 159 N ILE A 138 0.746 4.202 -2.931 1.00 0.00 N ATOM 160 CA ILE A 138 -0.135 3.227 -2.229 1.00 0.00 C ATOM 161 C ILE A 138 -1.111 2.644 -3.317 1.00 0.00 C ATOM 162 O ILE A 138 -1.727 3.436 -4.044 1.00 0.00 O ATOM 163 CB ILE A 138 -0.857 3.805 -0.957 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.916 4.925 -1.204 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.187 4.306 0.078 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.360 4.422 -1.373 1.00 0.00 C ATOM 0 H ILE A 138 0.237 4.943 -3.412 1.00 0.00 H new ATOM 0 HA ILE A 138 0.464 2.427 -1.794 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.428 2.957 -0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.885 5.625 -0.369 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.633 5.482 -2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.329 4.703 0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.827 3.477 0.380 1.00 0.00 H new ATOM 0 HG23 ILE A 138 0.797 5.090 -0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -4.024 5.270 -1.540 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.412 3.747 -2.227 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.668 3.892 -0.472 1.00 0.00 H new ATOM 178 N PRO A 139 -1.308 1.302 -3.479 1.00 0.00 N ATOM 179 CA PRO A 139 -2.254 0.732 -4.476 1.00 0.00 C ATOM 180 C PRO A 139 -3.748 0.772 -4.017 1.00 0.00 C ATOM 181 O PRO A 139 -4.076 1.172 -2.892 1.00 0.00 O ATOM 182 CB PRO A 139 -1.686 -0.696 -4.636 1.00 0.00 C ATOM 183 CG PRO A 139 -1.122 -1.056 -3.263 1.00 0.00 C ATOM 184 CD PRO A 139 -0.579 0.267 -2.727 1.00 0.00 C ATOM 0 HA PRO A 139 -2.306 1.292 -5.410 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.463 -1.398 -4.939 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.911 -0.728 -5.402 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.893 -1.465 -2.610 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.337 -1.808 -3.339 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.752 0.361 -1.655 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.497 0.347 -2.885 1.00 0.00 H new ATOM 192 N LYS A 140 -4.647 0.324 -4.914 1.00 0.00 N ATOM 193 CA LYS A 140 -6.100 0.215 -4.634 1.00 0.00 C ATOM 194 C LYS A 140 -6.350 -0.981 -3.664 1.00 0.00 C ATOM 195 O LYS A 140 -6.116 -2.151 -3.987 1.00 0.00 O ATOM 196 CB LYS A 140 -6.913 0.129 -5.957 1.00 0.00 C ATOM 197 CG LYS A 140 -6.660 -1.061 -6.915 1.00 0.00 C ATOM 198 CD LYS A 140 -7.491 -0.973 -8.214 1.00 0.00 C ATOM 199 CE LYS A 140 -7.307 -2.159 -9.183 1.00 0.00 C ATOM 200 NZ LYS A 140 -5.983 -2.183 -9.833 1.00 0.00 N ATOM 0 H LYS A 140 -4.391 0.026 -5.855 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.456 1.115 -4.132 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -7.971 0.121 -5.694 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.731 1.047 -6.516 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -5.601 -1.098 -7.169 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -6.897 -1.992 -6.400 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.546 -0.899 -7.949 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -7.228 -0.052 -8.735 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -7.453 -3.091 -8.637 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -8.080 -2.115 -9.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -5.924 -3.003 -10.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -5.849 -1.309 -10.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -5.241 -2.254 -9.107 1.00 0.00 H new ATOM 213 N GLY A 141 -6.796 -0.620 -2.459 1.00 0.00 N ATOM 214 CA GLY A 141 -6.980 -1.570 -1.334 1.00 0.00 C ATOM 215 C GLY A 141 -6.175 -1.312 -0.035 1.00 0.00 C ATOM 216 O GLY A 141 -6.530 -1.916 0.981 1.00 0.00 O ATOM 0 H GLY A 141 -7.044 0.341 -2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.039 -1.583 -1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.727 -2.568 -1.693 1.00 0.00 H new ATOM 220 N CYS A 142 -5.132 -0.450 -0.025 1.00 0.00 N ATOM 221 CA CYS A 142 -4.411 -0.073 1.223 1.00 0.00 C ATOM 222 C CYS A 142 -5.210 1.037 1.967 1.00 0.00 C ATOM 223 O CYS A 142 -5.884 0.734 2.955 1.00 0.00 O ATOM 224 CB CYS A 142 -2.936 0.287 0.929 1.00 0.00 C ATOM 225 SG CYS A 142 -2.096 0.534 2.512 1.00 0.00 S ATOM 0 H CYS A 142 -4.768 -0.000 -0.865 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.358 -0.926 1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.455 -0.510 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -2.878 1.190 0.321 1.00 0.00 H new ATOM 0 HG CYS A 142 -0.850 0.837 2.299 1.00 0.00 H new