USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 134 SER OG : rot 180:sc= 0 USER MOD Single : A 140 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 6.645 -19.707 -7.733 1.00 0.00 N ATOM 125 CA LEU A 132 6.707 -20.391 -6.447 1.00 0.00 C ATOM 126 C LEU A 132 8.115 -20.318 -5.867 1.00 0.00 C ATOM 127 O LEU A 132 8.301 -20.387 -4.652 1.00 0.00 O ATOM 128 CB LEU A 132 6.297 -21.856 -6.615 1.00 0.00 C ATOM 129 CG LEU A 132 4.884 -22.057 -6.064 1.00 0.00 C ATOM 130 CD1 LEU A 132 3.911 -21.138 -6.805 1.00 0.00 C ATOM 131 CD2 LEU A 132 4.461 -23.514 -6.265 1.00 0.00 C ATOM 0 HA LEU A 132 6.019 -19.897 -5.761 1.00 0.00 H new ATOM 0 HB2 LEU A 132 6.331 -22.136 -7.668 1.00 0.00 H new ATOM 0 HB3 LEU A 132 6.999 -22.504 -6.090 1.00 0.00 H new ATOM 0 HG LEU A 132 4.872 -21.817 -5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 132 2.904 -21.281 -6.412 1.00 0.00 H new ATOM 0 HD12 LEU A 132 4.211 -20.100 -6.663 1.00 0.00 H new ATOM 0 HD13 LEU A 132 3.923 -21.377 -7.868 1.00 0.00 H new ATOM 0 HD21 LEU A 132 3.454 -23.658 -5.873 1.00 0.00 H new ATOM 0 HD22 LEU A 132 4.474 -23.753 -7.328 1.00 0.00 H new ATOM 0 HD23 LEU A 132 5.153 -24.170 -5.737 1.00 0.00 H new ATOM 143 N GLY A 133 9.104 -20.178 -6.744 1.00 0.00 N ATOM 144 CA GLY A 133 10.493 -20.096 -6.307 1.00 0.00 C ATOM 145 C GLY A 133 10.762 -18.778 -5.590 1.00 0.00 C ATOM 146 O GLY A 133 11.721 -18.661 -4.827 1.00 0.00 O ATOM 0 H GLY A 133 8.971 -20.119 -7.754 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.719 -20.929 -5.641 1.00 0.00 H new ATOM 0 HA3 GLY A 133 11.155 -20.188 -7.168 1.00 0.00 H new ATOM 150 N SER A 134 9.910 -17.790 -5.839 1.00 0.00 N ATOM 151 CA SER A 134 10.066 -16.484 -5.211 1.00 0.00 C ATOM 152 C SER A 134 9.829 -16.580 -3.708 1.00 0.00 C ATOM 153 O SER A 134 10.454 -15.866 -2.923 1.00 0.00 O ATOM 154 CB SER A 134 9.079 -15.489 -5.822 1.00 0.00 C ATOM 155 OG SER A 134 9.281 -15.430 -7.228 1.00 0.00 O ATOM 0 H SER A 134 9.110 -17.867 -6.467 1.00 0.00 H new ATOM 0 HA SER A 134 11.085 -16.138 -5.385 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.056 -15.793 -5.603 1.00 0.00 H new ATOM 0 HB3 SER A 134 9.220 -14.502 -5.381 1.00 0.00 H new ATOM 0 HG SER A 134 8.648 -14.794 -7.623 1.00 0.00 H new ATOM 161 N LEU A 135 8.922 -17.467 -3.313 1.00 0.00 N ATOM 162 CA LEU A 135 8.609 -17.648 -1.900 1.00 0.00 C ATOM 163 C LEU A 135 9.811 -18.220 -1.154 1.00 0.00 C ATOM 164 O LEU A 135 9.904 -18.111 0.068 1.00 0.00 O ATOM 165 CB LEU A 135 7.416 -18.593 -1.745 1.00 0.00 C ATOM 166 CG LEU A 135 6.120 -17.827 -2.025 1.00 0.00 C ATOM 167 CD1 LEU A 135 5.081 -18.781 -2.618 1.00 0.00 C ATOM 168 CD2 LEU A 135 5.585 -17.240 -0.717 1.00 0.00 C ATOM 0 H LEU A 135 8.394 -18.068 -3.946 1.00 0.00 H new ATOM 0 HA LEU A 135 8.360 -16.675 -1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.511 -19.432 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 135 7.395 -19.008 -0.737 1.00 0.00 H new ATOM 0 HG LEU A 135 6.318 -17.022 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 135 4.158 -18.236 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 135 5.462 -19.201 -3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.881 -19.586 -1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 135 4.662 -16.694 -0.914 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.386 -18.046 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 135 6.325 -16.561 -0.293 1.00 0.00 H new ATOM 180 N LEU A 136 10.728 -18.829 -1.899 1.00 0.00 N ATOM 181 CA LEU A 136 11.921 -19.414 -1.298 1.00 0.00 C ATOM 182 C LEU A 136 12.789 -18.331 -0.665 1.00 0.00 C ATOM 183 O LEU A 136 13.129 -18.405 0.516 1.00 0.00 O ATOM 184 CB LEU A 136 12.729 -20.162 -2.361 1.00 0.00 C ATOM 185 CG LEU A 136 13.768 -21.053 -1.678 1.00 0.00 C ATOM 186 CD1 LEU A 136 13.238 -22.485 -1.596 1.00 0.00 C ATOM 187 CD2 LEU A 136 15.065 -21.036 -2.493 1.00 0.00 C ATOM 0 H LEU A 136 10.669 -18.930 -2.912 1.00 0.00 H new ATOM 0 HA LEU A 136 11.608 -20.112 -0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 136 12.065 -20.767 -2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.223 -19.452 -3.024 1.00 0.00 H new ATOM 0 HG LEU A 136 13.963 -20.680 -0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 136 13.979 -23.120 -1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 136 12.313 -22.498 -1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 136 13.044 -22.859 -2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 136 15.807 -21.670 -2.009 1.00 0.00 H new ATOM 0 HD22 LEU A 136 14.868 -21.410 -3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 136 15.443 -20.016 -2.553 1.00 0.00 H new ATOM 199 N ILE A 137 13.142 -17.325 -1.458 1.00 0.00 N ATOM 200 CA ILE A 137 13.971 -16.231 -0.964 1.00 0.00 C ATOM 201 C ILE A 137 13.205 -15.397 0.057 1.00 0.00 C ATOM 202 O ILE A 137 13.799 -14.793 0.950 1.00 0.00 O ATOM 203 CB ILE A 137 14.407 -15.340 -2.129 1.00 0.00 C ATOM 204 CG1 ILE A 137 13.182 -14.956 -2.962 1.00 0.00 C ATOM 205 CG2 ILE A 137 15.403 -16.099 -3.009 1.00 0.00 C ATOM 206 CD1 ILE A 137 13.561 -13.849 -3.948 1.00 0.00 C ATOM 0 H ILE A 137 12.870 -17.244 -2.438 1.00 0.00 H new ATOM 0 HA ILE A 137 14.851 -16.656 -0.482 1.00 0.00 H new ATOM 0 HB ILE A 137 14.880 -14.439 -1.739 1.00 0.00 H new ATOM 0 HG12 ILE A 137 12.809 -15.826 -3.502 1.00 0.00 H new ATOM 0 HG13 ILE A 137 12.377 -14.617 -2.310 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.713 -15.464 -3.839 1.00 0.00 H new ATOM 0 HG22 ILE A 137 16.276 -16.374 -2.417 1.00 0.00 H new ATOM 0 HG23 ILE A 137 14.930 -17.000 -3.399 1.00 0.00 H new ATOM 0 HD11 ILE A 137 12.688 -13.576 -4.541 1.00 0.00 H new ATOM 0 HD12 ILE A 137 13.913 -12.977 -3.398 1.00 0.00 H new ATOM 0 HD13 ILE A 137 14.352 -14.205 -4.608 1.00 0.00 H new ATOM 218 N ALA A 138 11.883 -15.370 -0.080 1.00 0.00 N ATOM 219 CA ALA A 138 11.045 -14.607 0.838 1.00 0.00 C ATOM 220 C ALA A 138 11.295 -15.042 2.279 1.00 0.00 C ATOM 221 O ALA A 138 11.077 -14.273 3.215 1.00 0.00 O ATOM 222 CB ALA A 138 9.570 -14.811 0.490 1.00 0.00 C ATOM 0 H ALA A 138 11.372 -15.864 -0.812 1.00 0.00 H new ATOM 0 HA ALA A 138 11.299 -13.551 0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.951 -14.238 1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.386 -14.472 -0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.320 -15.869 0.571 1.00 0.00 H new ATOM 228 N GLY A 139 11.753 -16.277 2.448 1.00 0.00 N ATOM 229 CA GLY A 139 12.030 -16.804 3.779 1.00 0.00 C ATOM 230 C GLY A 139 13.343 -16.251 4.323 1.00 0.00 C ATOM 231 O GLY A 139 13.557 -16.209 5.534 1.00 0.00 O ATOM 0 H GLY A 139 11.939 -16.928 1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.214 -16.544 4.454 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.078 -17.892 3.741 1.00 0.00 H new ATOM 235 N CYS A 140 14.220 -15.828 3.417 1.00 0.00 N ATOM 236 CA CYS A 140 15.511 -15.279 3.818 1.00 0.00 C ATOM 237 C CYS A 140 15.324 -13.970 4.578 1.00 0.00 C ATOM 238 O CYS A 140 16.089 -13.657 5.491 1.00 0.00 O ATOM 239 CB CYS A 140 16.379 -15.033 2.582 1.00 0.00 C ATOM 240 SG CYS A 140 18.127 -15.083 3.053 1.00 0.00 S ATOM 0 H CYS A 140 14.063 -15.854 2.410 1.00 0.00 H new ATOM 0 HA CYS A 140 16.004 -15.998 4.472 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.174 -15.789 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 140 16.137 -14.066 2.141 1.00 0.00 H new ATOM 0 HG CYS A 140 18.865 -14.876 2.003 1.00 0.00 H new ATOM 246 N ILE A 141 14.302 -13.211 4.197 1.00 0.00 N ATOM 247 CA ILE A 141 14.024 -11.938 4.852 1.00 0.00 C ATOM 248 C ILE A 141 13.650 -12.157 6.314 1.00 0.00 C ATOM 249 O ILE A 141 14.119 -11.441 7.199 1.00 0.00 O ATOM 250 CB ILE A 141 12.882 -11.220 4.133 1.00 0.00 C ATOM 251 CG1 ILE A 141 13.423 -10.532 2.878 1.00 0.00 C ATOM 252 CG2 ILE A 141 12.270 -10.170 5.064 1.00 0.00 C ATOM 253 CD1 ILE A 141 14.053 -11.575 1.955 1.00 0.00 C ATOM 0 H ILE A 141 13.657 -13.452 3.444 1.00 0.00 H new ATOM 0 HA ILE A 141 14.924 -11.324 4.808 1.00 0.00 H new ATOM 0 HB ILE A 141 12.118 -11.945 3.852 1.00 0.00 H new ATOM 0 HG12 ILE A 141 12.617 -10.012 2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 141 14.163 -9.780 3.153 1.00 0.00 H new ATOM 0 HG21 ILE A 141 11.456 -9.659 4.550 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.885 -10.658 5.959 1.00 0.00 H new ATOM 0 HG23 ILE A 141 13.033 -9.445 5.346 1.00 0.00 H new ATOM 0 HD11 ILE A 141 14.438 -11.084 1.061 1.00 0.00 H new ATOM 0 HD12 ILE A 141 14.870 -12.075 2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 141 13.301 -12.310 1.670 1.00 0.00 H new