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 6.223 -20.740 -7.187 1.00 0.00 N ATOM 125 CA LEU A 132 6.338 -20.046 -5.910 1.00 0.00 C ATOM 126 C LEU A 132 7.794 -20.020 -5.452 1.00 0.00 C ATOM 127 O LEU A 132 8.175 -19.209 -4.608 1.00 0.00 O ATOM 128 CB LEU A 132 5.399 -20.710 -4.872 1.00 0.00 C ATOM 129 CG LEU A 132 6.124 -21.683 -3.908 1.00 0.00 C ATOM 130 CD1 LEU A 132 7.004 -22.678 -4.673 1.00 0.00 C ATOM 131 CD2 LEU A 132 6.975 -20.918 -2.881 1.00 0.00 C ATOM 0 HA LEU A 132 6.024 -19.008 -6.020 1.00 0.00 H new ATOM 0 HB2 LEU A 132 4.910 -19.931 -4.287 1.00 0.00 H new ATOM 0 HB3 LEU A 132 4.615 -21.253 -5.400 1.00 0.00 H new ATOM 0 HG LEU A 132 5.352 -22.240 -3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 132 7.498 -23.345 -3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 132 6.385 -23.263 -5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 132 7.756 -22.134 -5.244 1.00 0.00 H new ATOM 0 HD21 LEU A 132 7.471 -21.628 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 132 7.725 -20.322 -3.401 1.00 0.00 H new ATOM 0 HD23 LEU A 132 6.333 -20.261 -2.294 1.00 0.00 H new ATOM 143 N GLY A 133 8.607 -20.905 -6.022 1.00 0.00 N ATOM 144 CA GLY A 133 10.022 -20.973 -5.669 1.00 0.00 C ATOM 145 C GLY A 133 10.608 -19.577 -5.485 1.00 0.00 C ATOM 146 O GLY A 133 11.559 -19.388 -4.727 1.00 0.00 O ATOM 0 H GLY A 133 8.313 -21.581 -6.726 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.144 -21.546 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 133 10.570 -21.501 -6.449 1.00 0.00 H new ATOM 150 N SER A 134 10.033 -18.601 -6.182 1.00 0.00 N ATOM 151 CA SER A 134 10.508 -17.226 -6.085 1.00 0.00 C ATOM 152 C SER A 134 10.236 -16.666 -4.692 1.00 0.00 C ATOM 153 O SER A 134 11.102 -16.032 -4.088 1.00 0.00 O ATOM 154 CB SER A 134 9.810 -16.358 -7.131 1.00 0.00 C ATOM 155 OG SER A 134 10.644 -15.255 -7.457 1.00 0.00 O ATOM 0 H SER A 134 9.244 -18.735 -6.815 1.00 0.00 H new ATOM 0 HA SER A 134 11.583 -17.217 -6.266 1.00 0.00 H new ATOM 0 HB2 SER A 134 9.598 -16.945 -8.025 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.853 -16.004 -6.747 1.00 0.00 H new ATOM 0 HG SER A 134 10.200 -14.697 -8.129 1.00 0.00 H new ATOM 161 N LEU A 135 9.029 -16.904 -4.190 1.00 0.00 N ATOM 162 CA LEU A 135 8.652 -16.420 -2.867 1.00 0.00 C ATOM 163 C LEU A 135 9.473 -17.116 -1.786 1.00 0.00 C ATOM 164 O LEU A 135 9.585 -16.624 -0.664 1.00 0.00 O ATOM 165 CB LEU A 135 7.163 -16.674 -2.622 1.00 0.00 C ATOM 166 CG LEU A 135 6.426 -15.338 -2.517 1.00 0.00 C ATOM 167 CD1 LEU A 135 4.919 -15.591 -2.442 1.00 0.00 C ATOM 168 CD2 LEU A 135 6.882 -14.602 -1.255 1.00 0.00 C ATOM 0 H LEU A 135 8.299 -17.426 -4.675 1.00 0.00 H new ATOM 0 HA LEU A 135 8.850 -15.349 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.746 -17.268 -3.435 1.00 0.00 H new ATOM 0 HB3 LEU A 135 7.028 -17.249 -1.706 1.00 0.00 H new ATOM 0 HG LEU A 135 6.649 -14.730 -3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 135 4.394 -14.639 -2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 135 4.593 -16.116 -3.340 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.695 -16.199 -1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 135 6.357 -13.650 -1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 135 6.658 -15.210 -0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 135 7.956 -14.421 -1.307 1.00 0.00 H new ATOM 180 N LEU A 136 10.046 -18.264 -2.132 1.00 0.00 N ATOM 181 CA LEU A 136 10.855 -19.021 -1.183 1.00 0.00 C ATOM 182 C LEU A 136 12.087 -18.221 -0.772 1.00 0.00 C ATOM 183 O LEU A 136 12.699 -18.493 0.259 1.00 0.00 O ATOM 184 CB LEU A 136 11.290 -20.347 -1.808 1.00 0.00 C ATOM 185 CG LEU A 136 11.637 -21.343 -0.700 1.00 0.00 C ATOM 186 CD1 LEU A 136 10.402 -22.178 -0.359 1.00 0.00 C ATOM 187 CD2 LEU A 136 12.759 -22.267 -1.180 1.00 0.00 C ATOM 0 H LEU A 136 9.966 -18.689 -3.056 1.00 0.00 H new ATOM 0 HA LEU A 136 10.252 -19.219 -0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 136 10.491 -20.746 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 136 12.153 -20.191 -2.455 1.00 0.00 H new ATOM 0 HG LEU A 136 11.965 -20.801 0.187 1.00 0.00 H new ATOM 0 HD11 LEU A 136 10.649 -22.888 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 136 9.601 -21.521 -0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 136 10.074 -22.721 -1.245 1.00 0.00 H new ATOM 0 HD21 LEU A 136 13.008 -22.977 -0.392 1.00 0.00 H new ATOM 0 HD22 LEU A 136 12.430 -22.809 -2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 136 13.640 -21.673 -1.424 1.00 0.00 H new ATOM 199 N ILE A 137 12.443 -17.233 -1.587 1.00 0.00 N ATOM 200 CA ILE A 137 13.605 -16.401 -1.297 1.00 0.00 C ATOM 201 C ILE A 137 13.356 -15.552 -0.054 1.00 0.00 C ATOM 202 O ILE A 137 14.296 -15.083 0.587 1.00 0.00 O ATOM 203 CB ILE A 137 13.902 -15.488 -2.488 1.00 0.00 C ATOM 204 CG1 ILE A 137 15.241 -14.780 -2.264 1.00 0.00 C ATOM 205 CG2 ILE A 137 12.792 -14.445 -2.624 1.00 0.00 C ATOM 206 CD1 ILE A 137 15.598 -13.959 -3.504 1.00 0.00 C ATOM 0 H ILE A 137 11.949 -16.991 -2.446 1.00 0.00 H new ATOM 0 HA ILE A 137 14.460 -17.052 -1.115 1.00 0.00 H new ATOM 0 HB ILE A 137 13.952 -16.085 -3.399 1.00 0.00 H new ATOM 0 HG12 ILE A 137 15.180 -14.131 -1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 137 16.023 -15.513 -2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 137 13.005 -13.795 -3.473 1.00 0.00 H new ATOM 0 HG22 ILE A 137 11.838 -14.948 -2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 137 12.741 -13.847 -1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 137 16.551 -13.455 -3.345 1.00 0.00 H new ATOM 0 HD12 ILE A 137 15.677 -14.620 -4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 137 14.821 -13.217 -3.685 1.00 0.00 H new ATOM 218 N ALA A 138 12.084 -15.361 0.282 1.00 0.00 N ATOM 219 CA ALA A 138 11.723 -14.570 1.452 1.00 0.00 C ATOM 220 C ALA A 138 12.386 -15.133 2.705 1.00 0.00 C ATOM 221 O ALA A 138 12.587 -14.417 3.687 1.00 0.00 O ATOM 222 CB ALA A 138 10.204 -14.569 1.633 1.00 0.00 C ATOM 0 H ALA A 138 11.291 -15.740 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 138 12.071 -13.549 1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.942 -13.976 2.509 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.733 -14.139 0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.853 -15.592 1.769 1.00 0.00 H new ATOM 228 N GLY A 139 12.725 -16.417 2.663 1.00 0.00 N ATOM 229 CA GLY A 139 13.365 -17.067 3.800 1.00 0.00 C ATOM 230 C GLY A 139 14.409 -16.153 4.432 1.00 0.00 C ATOM 231 O GLY A 139 14.661 -16.220 5.635 1.00 0.00 O ATOM 0 H GLY A 139 12.568 -17.025 1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 139 12.613 -17.334 4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 139 13.836 -17.995 3.476 1.00 0.00 H new ATOM 235 N CYS A 140 15.016 -15.301 3.612 1.00 0.00 N ATOM 236 CA CYS A 140 16.032 -14.376 4.103 1.00 0.00 C ATOM 237 C CYS A 140 15.418 -13.368 5.068 1.00 0.00 C ATOM 238 O CYS A 140 15.854 -13.244 6.212 1.00 0.00 O ATOM 239 CB CYS A 140 16.675 -13.637 2.929 1.00 0.00 C ATOM 240 SG CYS A 140 17.704 -14.785 1.982 1.00 0.00 S ATOM 0 H CYS A 140 14.824 -15.232 2.613 1.00 0.00 H new ATOM 0 HA CYS A 140 16.794 -14.949 4.632 1.00 0.00 H new ATOM 0 HB2 CYS A 140 15.904 -13.210 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 140 17.280 -12.808 3.295 1.00 0.00 H new ATOM 0 HG CYS A 140 18.249 -14.157 0.983 1.00 0.00 H new ATOM 246 N ILE A 141 14.402 -12.651 4.598 1.00 0.00 N ATOM 247 CA ILE A 141 13.733 -11.657 5.429 1.00 0.00 C ATOM 248 C ILE A 141 13.048 -12.327 6.616 1.00 0.00 C ATOM 249 O ILE A 141 12.908 -11.730 7.684 1.00 0.00 O ATOM 250 CB ILE A 141 12.699 -10.892 4.596 1.00 0.00 C ATOM 251 CG1 ILE A 141 13.397 -9.755 3.836 1.00 0.00 C ATOM 252 CG2 ILE A 141 11.615 -10.315 5.512 1.00 0.00 C ATOM 253 CD1 ILE A 141 13.452 -8.494 4.705 1.00 0.00 C ATOM 0 H ILE A 141 14.026 -12.739 3.654 1.00 0.00 H new ATOM 0 HA ILE A 141 14.480 -10.959 5.806 1.00 0.00 H new ATOM 0 HB ILE A 141 12.234 -11.573 3.883 1.00 0.00 H new ATOM 0 HG12 ILE A 141 14.406 -10.059 3.559 1.00 0.00 H new ATOM 0 HG13 ILE A 141 12.862 -9.544 2.910 1.00 0.00 H new ATOM 0 HG21 ILE A 141 10.883 -9.773 4.913 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.118 -11.126 6.044 1.00 0.00 H new ATOM 0 HG23 ILE A 141 12.071 -9.635 6.232 1.00 0.00 H new ATOM 0 HD11 ILE A 141 13.949 -7.695 4.155 1.00 0.00 H new ATOM 0 HD12 ILE A 141 12.439 -8.183 4.960 1.00 0.00 H new ATOM 0 HD13 ILE A 141 14.007 -8.706 5.619 1.00 0.00 H new