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= -0.198 USER MOD Single : A 140 CYS SG : rot 180:sc= -0.0171 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 7.687 -21.231 -7.200 1.00 0.00 N ATOM 125 CA LEU A 132 7.760 -21.079 -5.752 1.00 0.00 C ATOM 126 C LEU A 132 9.139 -20.580 -5.335 1.00 0.00 C ATOM 127 O LEU A 132 9.289 -19.938 -4.295 1.00 0.00 O ATOM 128 CB LEU A 132 7.471 -22.418 -5.072 1.00 0.00 C ATOM 129 CG LEU A 132 6.026 -22.437 -4.573 1.00 0.00 C ATOM 130 CD1 LEU A 132 5.077 -22.185 -5.746 1.00 0.00 C ATOM 131 CD2 LEU A 132 5.719 -23.803 -3.955 1.00 0.00 C ATOM 0 HA LEU A 132 7.014 -20.347 -5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 132 7.635 -23.236 -5.773 1.00 0.00 H new ATOM 0 HB3 LEU A 132 8.157 -22.570 -4.238 1.00 0.00 H new ATOM 0 HG LEU A 132 5.891 -21.658 -3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.047 -22.199 -5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 132 5.295 -21.213 -6.188 1.00 0.00 H new ATOM 0 HD13 LEU A 132 5.212 -22.964 -6.497 1.00 0.00 H new ATOM 0 HD21 LEU A 132 4.689 -23.818 -3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 132 5.854 -24.581 -4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 132 6.395 -23.984 -3.119 1.00 0.00 H new ATOM 143 N GLY A 133 10.144 -20.879 -6.151 1.00 0.00 N ATOM 144 CA GLY A 133 11.507 -20.455 -5.855 1.00 0.00 C ATOM 145 C GLY A 133 11.550 -18.976 -5.489 1.00 0.00 C ATOM 146 O GLY A 133 12.229 -18.581 -4.540 1.00 0.00 O ATOM 0 H GLY A 133 10.042 -21.409 -7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 133 11.906 -21.049 -5.033 1.00 0.00 H new ATOM 0 HA3 GLY A 133 12.145 -20.638 -6.720 1.00 0.00 H new ATOM 150 N SER A 134 10.822 -18.162 -6.246 1.00 0.00 N ATOM 151 CA SER A 134 10.784 -16.726 -5.990 1.00 0.00 C ATOM 152 C SER A 134 10.094 -16.436 -4.661 1.00 0.00 C ATOM 153 O SER A 134 10.604 -15.675 -3.839 1.00 0.00 O ATOM 154 CB SER A 134 10.039 -16.015 -7.120 1.00 0.00 C ATOM 155 OG SER A 134 8.818 -15.491 -6.619 1.00 0.00 O ATOM 0 H SER A 134 10.254 -18.468 -7.036 1.00 0.00 H new ATOM 0 HA SER A 134 11.809 -16.357 -5.942 1.00 0.00 H new ATOM 0 HB2 SER A 134 10.653 -15.212 -7.527 1.00 0.00 H new ATOM 0 HB3 SER A 134 9.842 -16.711 -7.936 1.00 0.00 H new ATOM 0 HG SER A 134 8.338 -15.033 -7.340 1.00 0.00 H new ATOM 161 N LEU A 135 8.930 -17.046 -4.458 1.00 0.00 N ATOM 162 CA LEU A 135 8.178 -16.846 -3.225 1.00 0.00 C ATOM 163 C LEU A 135 8.939 -17.422 -2.034 1.00 0.00 C ATOM 164 O LEU A 135 8.775 -16.970 -0.902 1.00 0.00 O ATOM 165 CB LEU A 135 6.806 -17.523 -3.333 1.00 0.00 C ATOM 166 CG LEU A 135 5.724 -16.477 -3.626 1.00 0.00 C ATOM 167 CD1 LEU A 135 5.536 -15.561 -2.411 1.00 0.00 C ATOM 168 CD2 LEU A 135 6.138 -15.638 -4.837 1.00 0.00 C ATOM 0 H LEU A 135 8.490 -17.678 -5.127 1.00 0.00 H new ATOM 0 HA LEU A 135 8.044 -15.775 -3.073 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.823 -18.272 -4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 135 6.576 -18.046 -2.405 1.00 0.00 H new ATOM 0 HG LEU A 135 4.784 -16.987 -3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 135 4.766 -14.821 -2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 135 5.234 -16.157 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 135 6.475 -15.053 -2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 135 5.368 -14.895 -5.045 1.00 0.00 H new ATOM 0 HD22 LEU A 135 7.081 -15.134 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 135 6.260 -16.287 -5.705 1.00 0.00 H new ATOM 180 N LEU A 136 9.773 -18.423 -2.301 1.00 0.00 N ATOM 181 CA LEU A 136 10.555 -19.054 -1.244 1.00 0.00 C ATOM 182 C LEU A 136 11.539 -18.059 -0.639 1.00 0.00 C ATOM 183 O LEU A 136 12.025 -18.251 0.475 1.00 0.00 O ATOM 184 CB LEU A 136 11.319 -20.254 -1.806 1.00 0.00 C ATOM 185 CG LEU A 136 10.458 -21.512 -1.682 1.00 0.00 C ATOM 186 CD1 LEU A 136 10.887 -22.531 -2.739 1.00 0.00 C ATOM 187 CD2 LEU A 136 10.638 -22.119 -0.289 1.00 0.00 C ATOM 0 H LEU A 136 9.924 -18.812 -3.232 1.00 0.00 H new ATOM 0 HA LEU A 136 9.872 -19.391 -0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.576 -20.078 -2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 136 12.256 -20.387 -1.265 1.00 0.00 H new ATOM 0 HG LEU A 136 9.411 -21.250 -1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 136 10.273 -23.427 -2.650 1.00 0.00 H new ATOM 0 HD12 LEU A 136 10.759 -22.101 -3.732 1.00 0.00 H new ATOM 0 HD13 LEU A 136 11.935 -22.792 -2.589 1.00 0.00 H new ATOM 0 HD21 LEU A 136 10.024 -23.016 -0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 136 11.686 -22.380 -0.138 1.00 0.00 H new ATOM 0 HD23 LEU A 136 10.333 -21.394 0.466 1.00 0.00 H new ATOM 199 N ILE A 137 11.830 -16.994 -1.381 1.00 0.00 N ATOM 200 CA ILE A 137 12.757 -15.976 -0.907 1.00 0.00 C ATOM 201 C ILE A 137 12.161 -15.217 0.276 1.00 0.00 C ATOM 202 O ILE A 137 12.888 -14.631 1.078 1.00 0.00 O ATOM 203 CB ILE A 137 13.076 -14.994 -2.036 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.432 -14.336 -1.770 1.00 0.00 C ATOM 205 CG2 ILE A 137 11.993 -13.917 -2.100 1.00 0.00 C ATOM 206 CD1 ILE A 137 15.537 -15.149 -2.448 1.00 0.00 C ATOM 0 H ILE A 137 11.439 -16.816 -2.306 1.00 0.00 H new ATOM 0 HA ILE A 137 13.674 -16.469 -0.584 1.00 0.00 H new ATOM 0 HB ILE A 137 13.110 -15.531 -2.984 1.00 0.00 H new ATOM 0 HG12 ILE A 137 14.433 -13.314 -2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.615 -14.278 -0.697 1.00 0.00 H new ATOM 0 HG21 ILE A 137 12.222 -13.218 -2.905 1.00 0.00 H new ATOM 0 HG22 ILE A 137 11.026 -14.384 -2.289 1.00 0.00 H new ATOM 0 HG23 ILE A 137 11.958 -13.380 -1.152 1.00 0.00 H new ATOM 0 HD11 ILE A 137 16.502 -14.680 -2.258 1.00 0.00 H new ATOM 0 HD12 ILE A 137 15.541 -16.163 -2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.356 -15.184 -3.522 1.00 0.00 H new ATOM 218 N ALA A 138 10.837 -15.232 0.375 1.00 0.00 N ATOM 219 CA ALA A 138 10.154 -14.542 1.463 1.00 0.00 C ATOM 220 C ALA A 138 10.669 -15.031 2.813 1.00 0.00 C ATOM 221 O ALA A 138 10.549 -14.337 3.822 1.00 0.00 O ATOM 222 CB ALA A 138 8.647 -14.784 1.372 1.00 0.00 C ATOM 0 H ALA A 138 10.218 -15.711 -0.280 1.00 0.00 H new ATOM 0 HA ALA A 138 10.355 -13.474 1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.145 -14.265 2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.275 -14.407 0.419 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.445 -15.853 1.443 1.00 0.00 H new ATOM 228 N GLY A 139 11.242 -16.231 2.824 1.00 0.00 N ATOM 229 CA GLY A 139 11.771 -16.803 4.057 1.00 0.00 C ATOM 230 C GLY A 139 13.169 -16.269 4.347 1.00 0.00 C ATOM 231 O GLY A 139 13.624 -16.284 5.491 1.00 0.00 O ATOM 0 H GLY A 139 11.351 -16.822 2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.107 -16.565 4.888 1.00 0.00 H new ATOM 0 HA3 GLY A 139 11.802 -17.889 3.975 1.00 0.00 H new ATOM 235 N CYS A 140 13.846 -15.796 3.305 1.00 0.00 N ATOM 236 CA CYS A 140 15.193 -15.259 3.461 1.00 0.00 C ATOM 237 C CYS A 140 15.169 -13.990 4.307 1.00 0.00 C ATOM 238 O CYS A 140 16.186 -13.593 4.876 1.00 0.00 O ATOM 239 CB CYS A 140 15.793 -14.948 2.089 1.00 0.00 C ATOM 240 SG CYS A 140 15.874 -13.155 1.859 1.00 0.00 S ATOM 0 H CYS A 140 13.487 -15.774 2.350 1.00 0.00 H new ATOM 0 HA CYS A 140 15.806 -16.007 3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.790 -15.381 2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 140 15.186 -15.399 1.304 1.00 0.00 H new ATOM 0 HG CYS A 140 16.386 -12.890 0.694 1.00 0.00 H new ATOM 246 N ILE A 141 14.002 -13.360 4.387 1.00 0.00 N ATOM 247 CA ILE A 141 13.858 -12.136 5.168 1.00 0.00 C ATOM 248 C ILE A 141 14.100 -12.414 6.647 1.00 0.00 C ATOM 249 O ILE A 141 14.660 -11.581 7.361 1.00 0.00 O ATOM 250 CB ILE A 141 12.454 -11.559 4.978 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.428 -10.112 5.475 1.00 0.00 C ATOM 252 CG2 ILE A 141 11.447 -12.390 5.778 1.00 0.00 C ATOM 253 CD1 ILE A 141 12.742 -9.167 4.313 1.00 0.00 C ATOM 0 H ILE A 141 13.148 -13.673 3.925 1.00 0.00 H new ATOM 0 HA ILE A 141 14.597 -11.415 4.820 1.00 0.00 H new ATOM 0 HB ILE A 141 12.189 -11.587 3.921 1.00 0.00 H new ATOM 0 HG12 ILE A 141 11.449 -9.878 5.894 1.00 0.00 H new ATOM 0 HG13 ILE A 141 13.157 -9.978 6.274 1.00 0.00 H new ATOM 0 HG21 ILE A 141 10.447 -11.979 5.643 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.466 -13.422 5.427 1.00 0.00 H new ATOM 0 HG23 ILE A 141 11.711 -12.362 6.835 1.00 0.00 H new ATOM 0 HD11 ILE A 141 12.723 -8.136 4.667 1.00 0.00 H new ATOM 0 HD12 ILE A 141 13.730 -9.396 3.915 1.00 0.00 H new ATOM 0 HD13 ILE A 141 11.996 -9.295 3.528 1.00 0.00 H new