USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 106 N GLU A 135 6.206 1.947 -1.050 1.00 0.00 N ATOM 107 CA GLU A 135 6.275 2.247 0.409 1.00 0.00 C ATOM 108 C GLU A 135 5.672 3.635 0.765 1.00 0.00 C ATOM 109 O GLU A 135 4.929 3.717 1.747 1.00 0.00 O ATOM 110 CB GLU A 135 7.742 2.077 0.881 1.00 0.00 C ATOM 111 CG GLU A 135 8.297 0.637 0.717 1.00 0.00 C ATOM 112 CD GLU A 135 9.686 0.441 1.324 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.729 0.565 0.682 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.629 0.106 2.653 1.00 0.00 O ATOM 0 HA GLU A 135 5.651 1.537 0.952 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.375 2.765 0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.810 2.364 1.930 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.605 -0.065 1.182 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.336 0.391 -0.344 1.00 0.00 H new ATOM 122 N GLN A 136 5.915 4.693 -0.042 1.00 0.00 N ATOM 123 CA GLN A 136 5.039 5.905 -0.050 1.00 0.00 C ATOM 124 C GLN A 136 3.739 5.783 -0.933 1.00 0.00 C ATOM 125 O GLN A 136 3.114 6.806 -1.236 1.00 0.00 O ATOM 126 CB GLN A 136 5.915 7.136 -0.431 1.00 0.00 C ATOM 127 CG GLN A 136 6.499 7.181 -1.867 1.00 0.00 C ATOM 128 CD GLN A 136 7.343 8.436 -2.135 1.00 0.00 C ATOM 129 OE1 GLN A 136 8.530 8.488 -1.813 1.00 0.00 O ATOM 130 NE2 GLN A 136 6.759 9.468 -2.726 1.00 0.00 N ATOM 0 H GLN A 136 6.699 4.740 -0.692 1.00 0.00 H new ATOM 0 HA GLN A 136 4.633 6.028 0.954 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.316 8.034 -0.283 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.746 7.188 0.272 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.113 6.296 -2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 136 5.681 7.140 -2.587 1.00 0.00 H new ATOM 0 HE21 GLN A 136 5.775 9.415 -2.989 1.00 0.00 H new ATOM 0 HE22 GLN A 136 7.294 10.315 -2.918 1.00 0.00 H new ATOM 139 N PHE A 137 3.307 4.558 -1.303 1.00 0.00 N ATOM 140 CA PHE A 137 2.049 4.313 -2.048 1.00 0.00 C ATOM 141 C PHE A 137 1.613 2.872 -1.708 1.00 0.00 C ATOM 142 O PHE A 137 2.261 1.911 -2.132 1.00 0.00 O ATOM 143 CB PHE A 137 2.234 4.487 -3.590 1.00 0.00 C ATOM 144 CG PHE A 137 1.022 4.093 -4.473 1.00 0.00 C ATOM 145 CD1 PHE A 137 -0.102 4.924 -4.554 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.013 2.868 -5.159 1.00 0.00 C ATOM 147 CE1 PHE A 137 -1.193 4.561 -5.340 1.00 0.00 C ATOM 148 CE2 PHE A 137 -0.080 2.508 -5.943 1.00 0.00 C ATOM 149 CZ PHE A 137 -1.175 3.361 -6.043 1.00 0.00 C ATOM 0 H PHE A 137 3.824 3.704 -1.092 1.00 0.00 H new ATOM 0 HA PHE A 137 1.291 5.040 -1.756 1.00 0.00 H new ATOM 0 HB2 PHE A 137 2.479 5.530 -3.790 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.093 3.892 -3.901 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.123 5.853 -4.003 1.00 0.00 H new ATOM 0 HD2 PHE A 137 1.859 2.201 -5.078 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.053 5.211 -5.404 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -0.078 1.567 -6.473 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.013 3.090 -6.668 1.00 0.00 H new ATOM 159 N ILE A 138 0.456 2.725 -1.045 1.00 0.00 N ATOM 160 CA ILE A 138 -0.329 1.476 -1.109 1.00 0.00 C ATOM 161 C ILE A 138 -1.546 1.760 -2.078 1.00 0.00 C ATOM 162 O ILE A 138 -1.972 2.915 -2.227 1.00 0.00 O ATOM 163 CB ILE A 138 -0.689 0.885 0.287 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.562 1.779 1.196 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.611 0.471 1.039 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.075 1.751 0.933 1.00 0.00 C ATOM 0 H ILE A 138 0.042 3.450 -0.460 1.00 0.00 H new ATOM 0 HA ILE A 138 0.264 0.660 -1.522 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.315 0.020 0.068 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.390 1.485 2.231 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.217 2.808 1.096 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.352 0.059 2.014 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.144 -0.281 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.248 1.345 1.173 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.578 2.418 1.633 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.273 2.080 -0.087 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.449 0.736 1.066 1.00 0.00 H new ATOM 178 N PRO A 139 -2.142 0.752 -2.768 1.00 0.00 N ATOM 179 CA PRO A 139 -3.177 0.970 -3.814 1.00 0.00 C ATOM 180 C PRO A 139 -4.557 1.500 -3.315 1.00 0.00 C ATOM 181 O PRO A 139 -4.818 1.601 -2.111 1.00 0.00 O ATOM 182 CB PRO A 139 -3.272 -0.426 -4.471 1.00 0.00 C ATOM 183 CG PRO A 139 -2.097 -1.251 -3.962 1.00 0.00 C ATOM 184 CD PRO A 139 -1.797 -0.662 -2.595 1.00 0.00 C ATOM 0 HA PRO A 139 -2.893 1.775 -4.492 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -4.217 -0.906 -4.216 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -3.240 -0.342 -5.557 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.352 -2.308 -3.893 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -1.237 -1.173 -4.627 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -2.394 -1.131 -1.813 1.00 0.00 H new ATOM 0 HD3 PRO A 139 -0.751 -0.792 -2.319 1.00 0.00 H new ATOM 192 N LYS A 140 -5.444 1.806 -4.283 1.00 0.00 N ATOM 193 CA LYS A 140 -6.862 2.168 -4.005 1.00 0.00 C ATOM 194 C LYS A 140 -7.702 0.853 -4.013 1.00 0.00 C ATOM 195 O LYS A 140 -8.390 0.503 -4.978 1.00 0.00 O ATOM 196 CB LYS A 140 -7.302 3.225 -5.051 1.00 0.00 C ATOM 197 CG LYS A 140 -8.690 3.851 -4.795 1.00 0.00 C ATOM 198 CD LYS A 140 -9.058 4.939 -5.827 1.00 0.00 C ATOM 199 CE LYS A 140 -10.455 5.565 -5.644 1.00 0.00 C ATOM 200 NZ LYS A 140 -10.561 6.420 -4.445 1.00 0.00 N ATOM 0 H LYS A 140 -5.207 1.811 -5.275 1.00 0.00 H new ATOM 0 HA LYS A 140 -7.009 2.625 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.559 4.022 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.305 2.760 -6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -9.446 3.066 -4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.709 4.285 -3.795 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.312 5.732 -5.778 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.998 4.506 -6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -10.698 6.157 -6.526 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -11.197 4.769 -5.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -11.523 6.809 -4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -10.359 5.854 -3.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -9.876 7.200 -4.513 1.00 0.00 H new ATOM 213 N GLY A 141 -7.575 0.132 -2.894 1.00 0.00 N ATOM 214 CA GLY A 141 -8.058 -1.261 -2.768 1.00 0.00 C ATOM 215 C GLY A 141 -7.695 -1.962 -1.442 1.00 0.00 C ATOM 216 O GLY A 141 -8.543 -2.638 -0.855 1.00 0.00 O ATOM 0 H GLY A 141 -7.136 0.491 -2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -9.142 -1.264 -2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.652 -1.846 -3.593 1.00 0.00 H new ATOM 220 N CYS A 142 -6.436 -1.809 -0.993 1.00 0.00 N ATOM 221 CA CYS A 142 -5.929 -2.377 0.285 1.00 0.00 C ATOM 222 C CYS A 142 -6.576 -1.663 1.510 1.00 0.00 C ATOM 223 O CYS A 142 -7.616 -2.113 2.000 1.00 0.00 O ATOM 224 CB CYS A 142 -4.383 -2.312 0.228 1.00 0.00 C ATOM 225 SG CYS A 142 -3.669 -2.960 1.745 1.00 0.00 S ATOM 0 H CYS A 142 -5.729 -1.283 -1.507 1.00 0.00 H new ATOM 0 HA CYS A 142 -6.216 -3.420 0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -4.020 -2.885 -0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.062 -1.281 0.079 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.372 -2.898 1.675 1.00 0.00 H new