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 7.121 2.036 0.420 1.00 0.00 N ATOM 107 CA GLU A 135 6.742 2.760 1.672 1.00 0.00 C ATOM 108 C GLU A 135 6.218 4.214 1.446 1.00 0.00 C ATOM 109 O GLU A 135 5.279 4.611 2.143 1.00 0.00 O ATOM 110 CB GLU A 135 7.903 2.717 2.699 1.00 0.00 C ATOM 111 CG GLU A 135 9.251 3.370 2.306 1.00 0.00 C ATOM 112 CD GLU A 135 10.304 3.261 3.411 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.490 4.134 4.258 1.00 0.00 O ATOM 114 OE2 GLU A 135 11.007 2.085 3.344 1.00 0.00 O ATOM 0 HA GLU A 135 5.887 2.223 2.082 1.00 0.00 H new ATOM 0 HB2 GLU A 135 7.556 3.195 3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 135 8.097 1.672 2.939 1.00 0.00 H new ATOM 0 HG2 GLU A 135 9.630 2.895 1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 135 9.086 4.421 2.070 1.00 0.00 H new ATOM 122 N GLN A 136 6.776 4.992 0.490 1.00 0.00 N ATOM 123 CA GLN A 136 6.203 6.316 0.083 1.00 0.00 C ATOM 124 C GLN A 136 4.958 6.253 -0.880 1.00 0.00 C ATOM 125 O GLN A 136 4.521 7.290 -1.390 1.00 0.00 O ATOM 126 CB GLN A 136 7.347 7.171 -0.538 1.00 0.00 C ATOM 127 CG GLN A 136 8.468 7.596 0.442 1.00 0.00 C ATOM 128 CD GLN A 136 9.572 8.427 -0.231 1.00 0.00 C ATOM 129 OE1 GLN A 136 10.493 7.888 -0.843 1.00 0.00 O ATOM 130 NE2 GLN A 136 9.508 9.747 -0.133 1.00 0.00 N ATOM 0 H GLN A 136 7.622 4.735 -0.019 1.00 0.00 H new ATOM 0 HA GLN A 136 5.803 6.774 0.988 1.00 0.00 H new ATOM 0 HB2 GLN A 136 7.797 6.606 -1.355 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.910 8.069 -0.974 1.00 0.00 H new ATOM 0 HG2 GLN A 136 8.031 8.174 1.256 1.00 0.00 H new ATOM 0 HG3 GLN A 136 8.912 6.705 0.886 1.00 0.00 H new ATOM 0 HE21 GLN A 136 8.740 10.184 0.377 1.00 0.00 H new ATOM 0 HE22 GLN A 136 10.227 10.326 -0.567 1.00 0.00 H new ATOM 139 N PHE A 137 4.358 5.065 -1.074 1.00 0.00 N ATOM 140 CA PHE A 137 3.059 4.879 -1.765 1.00 0.00 C ATOM 141 C PHE A 137 2.343 3.712 -1.048 1.00 0.00 C ATOM 142 O PHE A 137 2.928 2.655 -0.806 1.00 0.00 O ATOM 143 CB PHE A 137 3.244 4.559 -3.279 1.00 0.00 C ATOM 144 CG PHE A 137 1.968 4.188 -4.077 1.00 0.00 C ATOM 145 CD1 PHE A 137 0.991 5.154 -4.345 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.758 2.870 -4.511 1.00 0.00 C ATOM 147 CE1 PHE A 137 -0.128 4.832 -5.108 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.642 2.553 -5.279 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.292 3.537 -5.590 1.00 0.00 C ATOM 0 H PHE A 137 4.766 4.188 -0.751 1.00 0.00 H new ATOM 0 HA PHE A 137 2.474 5.798 -1.719 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.703 5.425 -3.756 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.952 3.735 -3.368 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.106 6.155 -3.957 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.466 2.098 -4.248 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.869 5.587 -5.326 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.500 1.543 -5.634 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.145 3.295 -6.206 1.00 0.00 H new ATOM 159 N ILE A 138 1.039 3.878 -0.796 1.00 0.00 N ATOM 160 CA ILE A 138 0.150 2.750 -0.445 1.00 0.00 C ATOM 161 C ILE A 138 -0.903 2.622 -1.620 1.00 0.00 C ATOM 162 O ILE A 138 -1.328 3.643 -2.179 1.00 0.00 O ATOM 163 CB ILE A 138 -0.425 2.870 1.004 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.486 3.990 1.203 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.713 2.998 2.059 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.911 3.530 0.857 1.00 0.00 C ATOM 0 H ILE A 138 0.570 4.783 -0.827 1.00 0.00 H new ATOM 0 HA ILE A 138 0.688 1.804 -0.379 1.00 0.00 H new ATOM 0 HB ILE A 138 -0.962 1.935 1.160 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.460 4.329 2.239 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.225 4.846 0.581 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.278 3.079 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.352 2.116 2.013 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.306 3.888 1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.608 4.353 1.015 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -2.949 3.218 -0.187 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.188 2.692 1.497 1.00 0.00 H new ATOM 178 N PRO A 139 -1.366 1.408 -2.026 1.00 0.00 N ATOM 179 CA PRO A 139 -2.202 1.212 -3.243 1.00 0.00 C ATOM 180 C PRO A 139 -3.735 1.432 -3.047 1.00 0.00 C ATOM 181 O PRO A 139 -4.214 1.746 -1.953 1.00 0.00 O ATOM 182 CB PRO A 139 -1.813 -0.242 -3.601 1.00 0.00 C ATOM 183 CG PRO A 139 -1.578 -0.935 -2.264 1.00 0.00 C ATOM 184 CD PRO A 139 -0.971 0.148 -1.383 1.00 0.00 C ATOM 0 HA PRO A 139 -2.016 1.947 -4.026 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.605 -0.734 -4.165 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.917 -0.268 -4.221 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.509 -1.315 -1.843 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.905 -1.786 -2.369 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -1.349 0.088 -0.362 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.113 0.053 -1.328 1.00 0.00 H new ATOM 192 N LYS A 140 -4.493 1.221 -4.144 1.00 0.00 N ATOM 193 CA LYS A 140 -5.984 1.110 -4.108 1.00 0.00 C ATOM 194 C LYS A 140 -6.406 -0.361 -3.764 1.00 0.00 C ATOM 195 O LYS A 140 -6.937 -1.128 -4.573 1.00 0.00 O ATOM 196 CB LYS A 140 -6.582 1.657 -5.436 1.00 0.00 C ATOM 197 CG LYS A 140 -6.118 0.993 -6.759 1.00 0.00 C ATOM 198 CD LYS A 140 -6.703 1.613 -8.045 1.00 0.00 C ATOM 199 CE LYS A 140 -8.203 1.333 -8.263 1.00 0.00 C ATOM 200 NZ LYS A 140 -8.679 1.907 -9.534 1.00 0.00 N ATOM 0 H LYS A 140 -4.100 1.122 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.399 1.729 -3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -7.667 1.568 -5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.352 2.721 -5.495 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -5.031 1.046 -6.811 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -6.385 -0.063 -6.730 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -6.548 2.692 -8.017 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -6.147 1.233 -8.902 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -8.378 0.257 -8.260 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -8.777 1.751 -7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -9.692 1.701 -9.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -8.534 2.937 -9.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -8.148 1.489 -10.324 1.00 0.00 H new ATOM 213 N GLY A 141 -6.130 -0.711 -2.507 1.00 0.00 N ATOM 214 CA GLY A 141 -6.191 -2.100 -1.998 1.00 0.00 C ATOM 215 C GLY A 141 -5.950 -2.227 -0.477 1.00 0.00 C ATOM 216 O GLY A 141 -6.673 -2.959 0.204 1.00 0.00 O ATOM 0 H GLY A 141 -5.853 -0.034 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.168 -2.520 -2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -5.449 -2.701 -2.524 1.00 0.00 H new ATOM 220 N CYS A 142 -4.938 -1.508 0.039 1.00 0.00 N ATOM 221 CA CYS A 142 -4.654 -1.394 1.495 1.00 0.00 C ATOM 222 C CYS A 142 -5.781 -0.678 2.279 1.00 0.00 C ATOM 223 O CYS A 142 -6.530 -1.332 3.011 1.00 0.00 O ATOM 224 CB CYS A 142 -3.297 -0.673 1.687 1.00 0.00 C ATOM 225 SG CYS A 142 -2.981 -0.271 3.418 1.00 0.00 S ATOM 0 H CYS A 142 -4.284 -0.982 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.604 -2.402 1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.494 -1.306 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.286 0.242 1.095 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.832 0.329 3.522 1.00 0.00 H new