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 5.646 -18.877 -4.826 1.00 0.00 N ATOM 125 CA LEU A 132 6.421 -20.072 -4.511 1.00 0.00 C ATOM 126 C LEU A 132 7.915 -19.774 -4.595 1.00 0.00 C ATOM 127 O LEU A 132 8.623 -19.810 -3.587 1.00 0.00 O ATOM 128 CB LEU A 132 6.065 -21.197 -5.491 1.00 0.00 C ATOM 129 CG LEU A 132 5.743 -22.488 -4.728 1.00 0.00 C ATOM 130 CD1 LEU A 132 6.910 -22.857 -3.811 1.00 0.00 C ATOM 131 CD2 LEU A 132 4.473 -22.291 -3.892 1.00 0.00 C ATOM 0 HA LEU A 132 6.180 -20.386 -3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 132 5.209 -20.902 -6.098 1.00 0.00 H new ATOM 0 HB3 LEU A 132 6.896 -21.369 -6.175 1.00 0.00 H new ATOM 0 HG LEU A 132 5.583 -23.294 -5.444 1.00 0.00 H new ATOM 0 HD11 LEU A 132 6.674 -23.775 -3.273 1.00 0.00 H new ATOM 0 HD12 LEU A 132 7.809 -23.008 -4.409 1.00 0.00 H new ATOM 0 HD13 LEU A 132 7.081 -22.051 -3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 132 4.247 -23.210 -3.351 1.00 0.00 H new ATOM 0 HD22 LEU A 132 4.628 -21.480 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 132 3.640 -22.043 -4.549 1.00 0.00 H new ATOM 143 N GLY A 133 8.388 -19.482 -5.802 1.00 0.00 N ATOM 144 CA GLY A 133 9.799 -19.179 -6.005 1.00 0.00 C ATOM 145 C GLY A 133 10.242 -18.017 -5.124 1.00 0.00 C ATOM 146 O GLY A 133 11.381 -17.973 -4.660 1.00 0.00 O ATOM 0 H GLY A 133 7.820 -19.449 -6.648 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.400 -20.060 -5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 133 9.975 -18.933 -7.052 1.00 0.00 H new ATOM 150 N SER A 134 9.331 -17.076 -4.896 1.00 0.00 N ATOM 151 CA SER A 134 9.637 -15.914 -4.066 1.00 0.00 C ATOM 152 C SER A 134 9.864 -16.338 -2.618 1.00 0.00 C ATOM 153 O SER A 134 10.671 -15.740 -1.906 1.00 0.00 O ATOM 154 CB SER A 134 8.488 -14.908 -4.132 1.00 0.00 C ATOM 155 OG SER A 134 8.975 -13.619 -3.780 1.00 0.00 O ATOM 0 H SER A 134 8.382 -17.094 -5.270 1.00 0.00 H new ATOM 0 HA SER A 134 10.547 -15.449 -4.444 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.063 -14.888 -5.136 1.00 0.00 H new ATOM 0 HB3 SER A 134 7.689 -15.206 -3.454 1.00 0.00 H new ATOM 0 HG SER A 134 8.242 -12.970 -3.822 1.00 0.00 H new ATOM 161 N LEU A 135 9.146 -17.370 -2.189 1.00 0.00 N ATOM 162 CA LEU A 135 9.278 -17.866 -0.823 1.00 0.00 C ATOM 163 C LEU A 135 10.667 -18.455 -0.603 1.00 0.00 C ATOM 164 O LEU A 135 11.190 -18.437 0.512 1.00 0.00 O ATOM 165 CB LEU A 135 8.211 -18.933 -0.553 1.00 0.00 C ATOM 166 CG LEU A 135 8.241 -19.349 0.925 1.00 0.00 C ATOM 167 CD1 LEU A 135 7.859 -18.163 1.817 1.00 0.00 C ATOM 168 CD2 LEU A 135 7.246 -20.489 1.148 1.00 0.00 C ATOM 0 H LEU A 135 8.471 -17.877 -2.762 1.00 0.00 H new ATOM 0 HA LEU A 135 9.138 -17.034 -0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.225 -18.545 -0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 135 8.387 -19.802 -1.187 1.00 0.00 H new ATOM 0 HG LEU A 135 9.248 -19.677 1.182 1.00 0.00 H new ATOM 0 HD11 LEU A 135 7.884 -18.471 2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 135 8.566 -17.348 1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 135 6.855 -17.825 1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 135 7.264 -20.788 2.196 1.00 0.00 H new ATOM 0 HD22 LEU A 135 6.243 -20.154 0.883 1.00 0.00 H new ATOM 0 HD23 LEU A 135 7.521 -21.339 0.524 1.00 0.00 H new ATOM 180 N LEU A 136 11.259 -18.979 -1.671 1.00 0.00 N ATOM 181 CA LEU A 136 12.588 -19.573 -1.582 1.00 0.00 C ATOM 182 C LEU A 136 13.625 -18.516 -1.213 1.00 0.00 C ATOM 183 O LEU A 136 14.285 -18.615 -0.178 1.00 0.00 O ATOM 184 CB LEU A 136 12.965 -20.214 -2.918 1.00 0.00 C ATOM 185 CG LEU A 136 12.997 -21.737 -2.764 1.00 0.00 C ATOM 186 CD1 LEU A 136 11.617 -22.237 -2.337 1.00 0.00 C ATOM 187 CD2 LEU A 136 13.380 -22.376 -4.101 1.00 0.00 C ATOM 0 H LEU A 136 10.843 -19.005 -2.602 1.00 0.00 H new ATOM 0 HA LEU A 136 12.571 -20.337 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 136 12.245 -19.931 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.939 -19.851 -3.246 1.00 0.00 H new ATOM 0 HG LEU A 136 13.731 -22.010 -2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 136 11.641 -23.321 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 136 11.344 -21.782 -1.385 1.00 0.00 H new ATOM 0 HD13 LEU A 136 10.881 -21.965 -3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 136 13.403 -23.460 -3.993 1.00 0.00 H new ATOM 0 HD22 LEU A 136 12.646 -22.103 -4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 136 14.365 -22.021 -4.405 1.00 0.00 H new ATOM 199 N ILE A 137 13.761 -17.506 -2.066 1.00 0.00 N ATOM 200 CA ILE A 137 14.720 -16.436 -1.819 1.00 0.00 C ATOM 201 C ILE A 137 14.295 -15.601 -0.614 1.00 0.00 C ATOM 202 O ILE A 137 15.002 -15.542 0.391 1.00 0.00 O ATOM 203 CB ILE A 137 14.827 -15.536 -3.052 1.00 0.00 C ATOM 204 CG1 ILE A 137 15.532 -16.299 -4.177 1.00 0.00 C ATOM 205 CG2 ILE A 137 15.635 -14.284 -2.702 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.909 -15.916 -5.520 1.00 0.00 C ATOM 0 H ILE A 137 13.224 -17.406 -2.927 1.00 0.00 H new ATOM 0 HA ILE A 137 15.691 -16.886 -1.611 1.00 0.00 H new ATOM 0 HB ILE A 137 13.829 -15.244 -3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 137 16.597 -16.065 -4.178 1.00 0.00 H new ATOM 0 HG13 ILE A 137 15.441 -17.373 -4.015 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.711 -13.643 -3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 137 15.136 -13.742 -1.899 1.00 0.00 H new ATOM 0 HG23 ILE A 137 16.634 -14.575 -2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 137 15.410 -16.459 -6.322 1.00 0.00 H new ATOM 0 HD12 ILE A 137 13.849 -16.172 -5.516 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.023 -14.844 -5.681 1.00 0.00 H new ATOM 218 N ALA A 138 13.136 -14.961 -0.723 1.00 0.00 N ATOM 219 CA ALA A 138 12.627 -14.133 0.362 1.00 0.00 C ATOM 220 C ALA A 138 12.523 -14.943 1.651 1.00 0.00 C ATOM 221 O ALA A 138 12.505 -14.385 2.747 1.00 0.00 O ATOM 222 CB ALA A 138 11.249 -13.577 -0.004 1.00 0.00 C ATOM 0 H ALA A 138 12.535 -14.999 -1.546 1.00 0.00 H new ATOM 0 HA ALA A 138 13.321 -13.308 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 138 10.877 -12.959 0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 138 11.329 -12.973 -0.908 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.558 -14.402 -0.179 1.00 0.00 H new ATOM 228 N GLY A 139 12.456 -16.264 1.510 1.00 0.00 N ATOM 229 CA GLY A 139 12.355 -17.142 2.669 1.00 0.00 C ATOM 230 C GLY A 139 13.277 -16.675 3.790 1.00 0.00 C ATOM 231 O GLY A 139 12.899 -16.680 4.962 1.00 0.00 O ATOM 0 H GLY A 139 12.470 -16.746 0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.325 -17.163 3.025 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.614 -18.161 2.381 1.00 0.00 H new ATOM 235 N CYS A 140 14.489 -16.269 3.422 1.00 0.00 N ATOM 236 CA CYS A 140 15.458 -15.799 4.407 1.00 0.00 C ATOM 237 C CYS A 140 14.976 -14.507 5.058 1.00 0.00 C ATOM 238 O CYS A 140 14.901 -14.409 6.283 1.00 0.00 O ATOM 239 CB CYS A 140 16.811 -15.561 3.735 1.00 0.00 C ATOM 240 SG CYS A 140 17.465 -17.133 3.121 1.00 0.00 S ATOM 0 H CYS A 140 14.821 -16.256 2.458 1.00 0.00 H new ATOM 0 HA CYS A 140 15.565 -16.562 5.178 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.701 -14.855 2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 140 17.509 -15.117 4.445 1.00 0.00 H new ATOM 0 HG CYS A 140 18.614 -16.931 2.548 1.00 0.00 H new ATOM 246 N ILE A 141 14.652 -13.519 4.231 1.00 0.00 N ATOM 247 CA ILE A 141 14.179 -12.235 4.739 1.00 0.00 C ATOM 248 C ILE A 141 12.851 -12.404 5.470 1.00 0.00 C ATOM 249 O ILE A 141 12.507 -11.609 6.344 1.00 0.00 O ATOM 250 CB ILE A 141 14.006 -11.248 3.584 1.00 0.00 C ATOM 251 CG1 ILE A 141 15.381 -10.747 3.134 1.00 0.00 C ATOM 252 CG2 ILE A 141 13.159 -10.062 4.047 1.00 0.00 C ATOM 253 CD1 ILE A 141 15.319 -10.346 1.659 1.00 0.00 C ATOM 0 H ILE A 141 14.707 -13.580 3.214 1.00 0.00 H new ATOM 0 HA ILE A 141 14.919 -11.848 5.439 1.00 0.00 H new ATOM 0 HB ILE A 141 13.508 -11.746 2.752 1.00 0.00 H new ATOM 0 HG12 ILE A 141 15.686 -9.895 3.741 1.00 0.00 H new ATOM 0 HG13 ILE A 141 16.129 -11.526 3.279 1.00 0.00 H new ATOM 0 HG21 ILE A 141 13.036 -9.359 3.223 1.00 0.00 H new ATOM 0 HG22 ILE A 141 12.180 -10.418 4.369 1.00 0.00 H new ATOM 0 HG23 ILE A 141 13.656 -9.563 4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 141 16.297 -9.989 1.338 1.00 0.00 H new ATOM 0 HD12 ILE A 141 15.033 -11.210 1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 141 14.583 -9.553 1.528 1.00 0.00 H new