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= -0.0893 USER MOD Single : A 140 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 7.405 -20.820 -6.864 1.00 0.00 N ATOM 125 CA LEU A 132 7.811 -21.245 -5.530 1.00 0.00 C ATOM 126 C LEU A 132 9.149 -20.620 -5.152 1.00 0.00 C ATOM 127 O LEU A 132 9.442 -20.420 -3.973 1.00 0.00 O ATOM 128 CB LEU A 132 7.924 -22.770 -5.480 1.00 0.00 C ATOM 129 CG LEU A 132 7.662 -23.255 -4.052 1.00 0.00 C ATOM 130 CD1 LEU A 132 6.163 -23.492 -3.860 1.00 0.00 C ATOM 131 CD2 LEU A 132 8.420 -24.561 -3.811 1.00 0.00 C ATOM 0 HA LEU A 132 7.055 -20.914 -4.818 1.00 0.00 H new ATOM 0 HB2 LEU A 132 7.207 -23.221 -6.166 1.00 0.00 H new ATOM 0 HB3 LEU A 132 8.916 -23.083 -5.805 1.00 0.00 H new ATOM 0 HG LEU A 132 8.003 -22.500 -3.343 1.00 0.00 H new ATOM 0 HD11 LEU A 132 5.977 -23.837 -2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 132 5.623 -22.561 -4.032 1.00 0.00 H new ATOM 0 HD13 LEU A 132 5.820 -24.247 -4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 132 8.234 -24.907 -2.794 1.00 0.00 H new ATOM 0 HD22 LEU A 132 8.079 -25.316 -4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 132 9.488 -24.392 -3.947 1.00 0.00 H new ATOM 143 N GLY A 133 9.960 -20.314 -6.161 1.00 0.00 N ATOM 144 CA GLY A 133 11.266 -19.712 -5.924 1.00 0.00 C ATOM 145 C GLY A 133 11.122 -18.325 -5.307 1.00 0.00 C ATOM 146 O GLY A 133 11.976 -17.884 -4.537 1.00 0.00 O ATOM 0 H GLY A 133 9.737 -20.472 -7.144 1.00 0.00 H new ATOM 0 HA2 GLY A 133 11.850 -20.350 -5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 133 11.814 -19.641 -6.863 1.00 0.00 H new ATOM 150 N SER A 134 10.037 -17.638 -5.653 1.00 0.00 N ATOM 151 CA SER A 134 9.791 -16.301 -5.128 1.00 0.00 C ATOM 152 C SER A 134 9.526 -16.355 -3.627 1.00 0.00 C ATOM 153 O SER A 134 10.131 -15.613 -2.853 1.00 0.00 O ATOM 154 CB SER A 134 8.592 -15.675 -5.837 1.00 0.00 C ATOM 155 OG SER A 134 7.627 -15.278 -4.868 1.00 0.00 O ATOM 0 H SER A 134 9.319 -17.983 -6.290 1.00 0.00 H new ATOM 0 HA SER A 134 10.677 -15.692 -5.307 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.911 -14.813 -6.424 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.153 -16.390 -6.533 1.00 0.00 H new ATOM 0 HG SER A 134 6.857 -14.874 -5.320 1.00 0.00 H new ATOM 161 N LEU A 135 8.620 -17.239 -3.222 1.00 0.00 N ATOM 162 CA LEU A 135 8.283 -17.382 -1.811 1.00 0.00 C ATOM 163 C LEU A 135 9.476 -17.920 -1.027 1.00 0.00 C ATOM 164 O LEU A 135 9.625 -17.643 0.163 1.00 0.00 O ATOM 165 CB LEU A 135 7.094 -18.330 -1.650 1.00 0.00 C ATOM 166 CG LEU A 135 5.977 -17.917 -2.610 1.00 0.00 C ATOM 167 CD1 LEU A 135 4.786 -18.863 -2.445 1.00 0.00 C ATOM 168 CD2 LEU A 135 5.538 -16.486 -2.294 1.00 0.00 C ATOM 0 H LEU A 135 8.109 -17.863 -3.846 1.00 0.00 H new ATOM 0 HA LEU A 135 8.018 -16.400 -1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.403 -19.355 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 135 6.732 -18.305 -0.622 1.00 0.00 H new ATOM 0 HG LEU A 135 6.342 -17.968 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 135 3.990 -18.569 -3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 135 5.098 -19.883 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.420 -18.812 -1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 135 4.742 -16.190 -2.977 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.173 -16.436 -1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 135 6.386 -15.811 -2.411 1.00 0.00 H new ATOM 180 N LEU A 136 10.323 -18.688 -1.704 1.00 0.00 N ATOM 181 CA LEU A 136 11.501 -19.260 -1.061 1.00 0.00 C ATOM 182 C LEU A 136 12.458 -18.159 -0.619 1.00 0.00 C ATOM 183 O LEU A 136 12.886 -18.121 0.535 1.00 0.00 O ATOM 184 CB LEU A 136 12.217 -20.205 -2.028 1.00 0.00 C ATOM 185 CG LEU A 136 12.489 -21.539 -1.331 1.00 0.00 C ATOM 186 CD1 LEU A 136 13.237 -22.470 -2.287 1.00 0.00 C ATOM 187 CD2 LEU A 136 13.342 -21.298 -0.084 1.00 0.00 C ATOM 0 H LEU A 136 10.218 -18.928 -2.690 1.00 0.00 H new ATOM 0 HA LEU A 136 11.177 -19.818 -0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.606 -20.365 -2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.154 -19.759 -2.362 1.00 0.00 H new ATOM 0 HG LEU A 136 11.543 -21.997 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 136 13.431 -23.421 -1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 136 12.631 -22.642 -3.176 1.00 0.00 H new ATOM 0 HD13 LEU A 136 14.183 -22.011 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 136 13.536 -22.248 0.413 1.00 0.00 H new ATOM 0 HD22 LEU A 136 14.288 -20.840 -0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 136 12.811 -20.634 0.598 1.00 0.00 H new ATOM 199 N ILE A 137 12.789 -17.263 -1.543 1.00 0.00 N ATOM 200 CA ILE A 137 13.697 -16.164 -1.238 1.00 0.00 C ATOM 201 C ILE A 137 13.048 -15.188 -0.262 1.00 0.00 C ATOM 202 O ILE A 137 13.679 -14.744 0.696 1.00 0.00 O ATOM 203 CB ILE A 137 14.076 -15.427 -2.524 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.732 -16.407 -3.498 1.00 0.00 C ATOM 205 CG2 ILE A 137 15.059 -14.301 -2.196 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.786 -15.782 -4.893 1.00 0.00 C ATOM 0 H ILE A 137 12.445 -17.276 -2.503 1.00 0.00 H new ATOM 0 HA ILE A 137 14.595 -16.577 -0.778 1.00 0.00 H new ATOM 0 HB ILE A 137 13.179 -15.006 -2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 137 15.738 -16.654 -3.159 1.00 0.00 H new ATOM 0 HG13 ILE A 137 14.168 -17.339 -3.527 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.329 -13.776 -3.112 1.00 0.00 H new ATOM 0 HG22 ILE A 137 14.593 -13.602 -1.501 1.00 0.00 H new ATOM 0 HG23 ILE A 137 15.956 -14.722 -1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 137 15.254 -16.481 -5.587 1.00 0.00 H new ATOM 0 HD12 ILE A 137 13.774 -15.558 -5.231 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.369 -14.862 -4.857 1.00 0.00 H new ATOM 218 N ALA A 138 11.785 -14.859 -0.513 1.00 0.00 N ATOM 219 CA ALA A 138 11.061 -13.935 0.350 1.00 0.00 C ATOM 220 C ALA A 138 11.073 -14.429 1.794 1.00 0.00 C ATOM 221 O ALA A 138 11.033 -13.635 2.733 1.00 0.00 O ATOM 222 CB ALA A 138 9.616 -13.794 -0.131 1.00 0.00 C ATOM 0 H ALA A 138 11.245 -15.216 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 138 11.554 -12.964 0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.082 -13.102 0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.608 -13.412 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.127 -14.768 -0.104 1.00 0.00 H new ATOM 228 N GLY A 139 11.127 -15.747 1.963 1.00 0.00 N ATOM 229 CA GLY A 139 11.142 -16.336 3.296 1.00 0.00 C ATOM 230 C GLY A 139 12.533 -16.244 3.916 1.00 0.00 C ATOM 231 O GLY A 139 12.685 -16.332 5.134 1.00 0.00 O ATOM 0 H GLY A 139 11.161 -16.422 1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 139 10.421 -15.823 3.933 1.00 0.00 H new ATOM 0 HA3 GLY A 139 10.833 -17.380 3.240 1.00 0.00 H new ATOM 235 N CYS A 140 13.542 -16.064 3.070 1.00 0.00 N ATOM 236 CA CYS A 140 14.916 -15.960 3.547 1.00 0.00 C ATOM 237 C CYS A 140 15.098 -14.698 4.385 1.00 0.00 C ATOM 238 O CYS A 140 15.946 -14.651 5.276 1.00 0.00 O ATOM 239 CB CYS A 140 15.880 -15.930 2.359 1.00 0.00 C ATOM 240 SG CYS A 140 17.380 -16.854 2.775 1.00 0.00 S ATOM 0 H CYS A 140 13.436 -15.988 2.058 1.00 0.00 H new ATOM 0 HA CYS A 140 15.132 -16.829 4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 140 15.404 -16.365 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 140 16.133 -14.900 2.108 1.00 0.00 H new ATOM 0 HG CYS A 140 18.198 -16.830 1.765 1.00 0.00 H new ATOM 246 N ILE A 141 14.298 -13.680 4.093 1.00 0.00 N ATOM 247 CA ILE A 141 14.379 -12.421 4.825 1.00 0.00 C ATOM 248 C ILE A 141 14.006 -12.630 6.290 1.00 0.00 C ATOM 249 O ILE A 141 14.360 -11.825 7.151 1.00 0.00 O ATOM 250 CB ILE A 141 13.441 -11.390 4.199 1.00 0.00 C ATOM 251 CG1 ILE A 141 13.860 -11.135 2.749 1.00 0.00 C ATOM 252 CG2 ILE A 141 13.520 -10.082 4.988 1.00 0.00 C ATOM 253 CD1 ILE A 141 12.736 -10.403 2.014 1.00 0.00 C ATOM 0 H ILE A 141 13.590 -13.700 3.359 1.00 0.00 H new ATOM 0 HA ILE A 141 15.405 -12.056 4.771 1.00 0.00 H new ATOM 0 HB ILE A 141 12.419 -11.768 4.223 1.00 0.00 H new ATOM 0 HG12 ILE A 141 14.773 -10.541 2.722 1.00 0.00 H new ATOM 0 HG13 ILE A 141 14.080 -12.080 2.251 1.00 0.00 H new ATOM 0 HG21 ILE A 141 12.851 -9.347 4.541 1.00 0.00 H new ATOM 0 HG22 ILE A 141 13.224 -10.262 6.021 1.00 0.00 H new ATOM 0 HG23 ILE A 141 14.542 -9.704 4.964 1.00 0.00 H new ATOM 0 HD11 ILE A 141 13.034 -10.221 0.981 1.00 0.00 H new ATOM 0 HD12 ILE A 141 11.833 -11.014 2.029 1.00 0.00 H new ATOM 0 HD13 ILE A 141 12.538 -9.451 2.507 1.00 0.00 H new