USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 9 THR OG1 : rot 180:sc= -0.555! USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -90:sc= -2.27! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 67:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.269 6.584 -3.560 1.00 0.00 N ATOM 77 CA CYS A 7 2.968 5.159 -3.886 1.00 0.00 C ATOM 78 C CYS A 7 1.956 5.083 -5.034 1.00 0.00 C ATOM 79 O CYS A 7 1.585 6.085 -5.613 1.00 0.00 O ATOM 80 CB CYS A 7 2.373 4.579 -2.604 1.00 0.00 C ATOM 81 SG CYS A 7 3.674 4.395 -1.360 1.00 0.00 S ATOM 0 HA CYS A 7 3.853 4.611 -4.208 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.586 5.233 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.913 3.612 -2.809 1.00 0.00 H new ATOM 86 N ALA A 8 1.504 3.903 -5.368 1.00 0.00 N ATOM 87 CA ALA A 8 0.516 3.777 -6.479 1.00 0.00 C ATOM 88 C ALA A 8 -0.846 4.332 -6.044 1.00 0.00 C ATOM 89 O ALA A 8 -0.984 4.888 -4.973 1.00 0.00 O ATOM 90 CB ALA A 8 0.425 2.279 -6.771 1.00 0.00 C ATOM 0 H ALA A 8 1.774 3.026 -4.923 1.00 0.00 H new ATOM 0 HA ALA A 8 0.817 4.340 -7.362 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.285 2.108 -7.580 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.406 1.905 -7.065 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.089 1.754 -5.877 1.00 0.00 H new ATOM 96 N THR A 9 -1.845 4.194 -6.874 1.00 0.00 N ATOM 97 CA THR A 9 -3.202 4.724 -6.529 1.00 0.00 C ATOM 98 C THR A 9 -3.540 4.476 -5.049 1.00 0.00 C ATOM 99 O THR A 9 -3.117 5.209 -4.177 1.00 0.00 O ATOM 100 CB THR A 9 -4.172 3.970 -7.447 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.482 4.034 -6.901 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.745 2.503 -7.571 1.00 0.00 C ATOM 0 H THR A 9 -1.782 3.734 -7.782 1.00 0.00 H new ATOM 0 HA THR A 9 -3.260 5.803 -6.672 1.00 0.00 H new ATOM 0 HB THR A 9 -4.160 4.430 -8.435 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.104 3.554 -7.487 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.440 1.976 -8.225 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.741 2.451 -7.991 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.750 2.038 -6.585 1.00 0.00 H new ATOM 110 N GLY A 10 -4.313 3.463 -4.756 1.00 0.00 N ATOM 111 CA GLY A 10 -4.678 3.194 -3.334 1.00 0.00 C ATOM 112 C GLY A 10 -3.630 2.281 -2.701 1.00 0.00 C ATOM 113 O GLY A 10 -3.947 1.241 -2.160 1.00 0.00 O ATOM 0 H GLY A 10 -4.706 2.813 -5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.741 4.131 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.661 2.727 -3.282 1.00 0.00 H new ATOM 117 N PHE A 11 -2.384 2.664 -2.766 1.00 0.00 N ATOM 118 CA PHE A 11 -1.304 1.849 -2.191 1.00 0.00 C ATOM 119 C PHE A 11 -0.928 2.399 -0.809 1.00 0.00 C ATOM 120 O PHE A 11 -0.506 3.532 -0.679 1.00 0.00 O ATOM 121 CB PHE A 11 -0.175 2.084 -3.179 1.00 0.00 C ATOM 122 CG PHE A 11 -0.019 0.919 -4.140 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.088 0.528 -4.959 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.212 0.259 -4.248 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.923 -0.521 -5.874 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.376 -0.783 -5.167 1.00 0.00 C ATOM 127 CZ PHE A 11 0.308 -1.174 -5.979 1.00 0.00 C ATOM 0 H PHE A 11 -2.074 3.530 -3.206 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.554 0.797 -2.052 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.368 2.997 -3.742 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.758 2.236 -2.636 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.039 1.035 -4.885 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.038 0.556 -3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.749 -0.825 -6.499 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.328 -1.285 -5.249 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.434 -1.980 -6.687 1.00 0.00 H new ATOM 137 N MET A 12 -1.082 1.616 0.220 1.00 0.00 N ATOM 138 CA MET A 12 -0.738 2.107 1.585 1.00 0.00 C ATOM 139 C MET A 12 0.647 1.602 1.996 1.00 0.00 C ATOM 140 O MET A 12 0.925 0.421 1.967 1.00 0.00 O ATOM 141 CB MET A 12 -1.813 1.519 2.499 1.00 0.00 C ATOM 142 CG MET A 12 -1.803 2.259 3.837 1.00 0.00 C ATOM 143 SD MET A 12 -3.178 1.676 4.860 1.00 0.00 S ATOM 144 CE MET A 12 -3.077 2.965 6.127 1.00 0.00 C ATOM 0 H MET A 12 -1.431 0.658 0.177 1.00 0.00 H new ATOM 0 HA MET A 12 -0.708 3.195 1.636 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.793 1.607 2.030 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.630 0.456 2.657 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.857 2.090 4.351 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.889 3.333 3.671 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.850 2.799 6.877 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.097 2.932 6.603 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.223 3.941 5.665 1.00 0.00 H new ATOM 154 N ARG A 13 1.519 2.495 2.378 1.00 0.00 N ATOM 155 CA ARG A 13 2.887 2.074 2.790 1.00 0.00 C ATOM 156 C ARG A 13 2.814 0.838 3.691 1.00 0.00 C ATOM 157 O ARG A 13 2.029 0.776 4.615 1.00 0.00 O ATOM 158 CB ARG A 13 3.451 3.267 3.561 1.00 0.00 C ATOM 159 CG ARG A 13 4.974 3.289 3.426 1.00 0.00 C ATOM 160 CD ARG A 13 5.350 3.533 1.964 1.00 0.00 C ATOM 161 NE ARG A 13 6.092 4.825 1.968 1.00 0.00 N ATOM 162 CZ ARG A 13 7.384 4.836 2.148 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.166 4.226 1.300 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.894 5.455 3.176 1.00 0.00 N ATOM 0 H ARG A 13 1.342 3.499 2.422 1.00 0.00 H new ATOM 0 HA ARG A 13 3.511 1.806 1.937 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.028 4.195 3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.170 3.200 4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.395 4.072 4.057 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.394 2.343 3.768 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.968 2.724 1.575 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.463 3.589 1.332 1.00 0.00 H new ATOM 0 HE ARG A 13 5.589 5.702 1.830 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.767 3.741 0.496 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.176 4.235 1.441 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.283 5.931 3.840 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.904 5.463 3.317 1.00 0.00 H new ATOM 178 N THR A 14 3.631 -0.145 3.428 1.00 0.00 N ATOM 179 CA THR A 14 3.616 -1.375 4.269 1.00 0.00 C ATOM 180 C THR A 14 4.684 -1.269 5.358 1.00 0.00 C ATOM 181 O THR A 14 5.704 -0.637 5.177 1.00 0.00 O ATOM 182 CB THR A 14 3.939 -2.521 3.307 1.00 0.00 C ATOM 183 OG1 THR A 14 4.462 -1.991 2.095 1.00 0.00 O ATOM 184 CG2 THR A 14 2.666 -3.317 3.011 1.00 0.00 C ATOM 0 H THR A 14 4.309 -0.149 2.666 1.00 0.00 H new ATOM 0 HA THR A 14 2.659 -1.527 4.769 1.00 0.00 H new ATOM 0 HB THR A 14 4.678 -3.179 3.764 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.728 -1.820 1.469 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.898 -4.132 2.326 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.268 -3.725 3.940 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.924 -2.661 2.556 1.00 0.00 H new ATOM 192 N ALA A 15 4.452 -1.879 6.490 1.00 0.00 N ATOM 193 CA ALA A 15 5.449 -1.810 7.599 1.00 0.00 C ATOM 194 C ALA A 15 6.871 -1.997 7.064 1.00 0.00 C ATOM 195 O ALA A 15 7.811 -1.402 7.552 1.00 0.00 O ATOM 196 CB ALA A 15 5.076 -2.958 8.537 1.00 0.00 C ATOM 0 H ALA A 15 3.614 -2.423 6.695 1.00 0.00 H new ATOM 0 HA ALA A 15 5.431 -0.843 8.102 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.765 -2.976 9.382 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.059 -2.815 8.901 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.139 -3.903 7.998 1.00 0.00 H new ATOM 202 N ASP A 16 7.039 -2.824 6.071 1.00 0.00 N ATOM 203 CA ASP A 16 8.405 -3.050 5.514 1.00 0.00 C ATOM 204 C ASP A 16 8.896 -1.799 4.780 1.00 0.00 C ATOM 205 O ASP A 16 10.039 -1.710 4.382 1.00 0.00 O ATOM 206 CB ASP A 16 8.248 -4.219 4.540 1.00 0.00 C ATOM 207 CG ASP A 16 7.232 -3.853 3.457 1.00 0.00 C ATOM 208 OD1 ASP A 16 7.205 -2.698 3.066 1.00 0.00 O ATOM 209 OD2 ASP A 16 6.500 -4.734 3.037 1.00 0.00 O ATOM 0 H ASP A 16 6.292 -3.353 5.620 1.00 0.00 H new ATOM 0 HA ASP A 16 9.136 -3.264 6.293 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.209 -4.458 4.085 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.919 -5.110 5.075 1.00 0.00 H new ATOM 214 N GLY A 17 8.040 -0.831 4.601 1.00 0.00 N ATOM 215 CA GLY A 17 8.457 0.414 3.897 1.00 0.00 C ATOM 216 C GLY A 17 8.196 0.269 2.397 1.00 0.00 C ATOM 217 O GLY A 17 9.036 0.590 1.578 1.00 0.00 O ATOM 0 H GLY A 17 7.069 -0.849 4.912 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.906 1.268 4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.515 0.607 4.075 1.00 0.00 H new ATOM 221 N ARG A 18 7.039 -0.209 2.027 1.00 0.00 N ATOM 222 CA ARG A 18 6.734 -0.371 0.573 1.00 0.00 C ATOM 223 C ARG A 18 5.300 0.074 0.273 1.00 0.00 C ATOM 224 O ARG A 18 4.479 0.194 1.156 1.00 0.00 O ATOM 225 CB ARG A 18 6.898 -1.864 0.293 1.00 0.00 C ATOM 226 CG ARG A 18 8.383 -2.199 0.152 1.00 0.00 C ATOM 227 CD ARG A 18 8.590 -3.701 0.359 1.00 0.00 C ATOM 228 NE ARG A 18 9.636 -3.802 1.414 1.00 0.00 N ATOM 229 CZ ARG A 18 10.392 -4.863 1.485 1.00 0.00 C ATOM 230 NH1 ARG A 18 9.975 -5.996 0.990 1.00 0.00 N ATOM 231 NH2 ARG A 18 11.566 -4.791 2.051 1.00 0.00 N ATOM 0 H ARG A 18 6.294 -0.494 2.663 1.00 0.00 H new ATOM 0 HA ARG A 18 7.390 0.236 -0.050 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.459 -2.447 1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.366 -2.134 -0.619 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.741 -1.904 -0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.964 -1.637 0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.666 -4.188 0.671 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.911 -4.186 -0.563 1.00 0.00 H new ATOM 0 HE ARG A 18 9.762 -3.041 2.082 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.058 -6.052 0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.566 -6.825 1.046 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.892 -3.905 2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.157 -5.620 2.107 1.00 0.00 H new ATOM 245 N CYS A 19 4.996 0.316 -0.972 1.00 0.00 N ATOM 246 CA CYS A 19 3.624 0.750 -1.340 1.00 0.00 C ATOM 247 C CYS A 19 2.762 -0.471 -1.683 1.00 0.00 C ATOM 248 O CYS A 19 3.064 -1.218 -2.591 1.00 0.00 O ATOM 249 CB CYS A 19 3.837 1.625 -2.570 1.00 0.00 C ATOM 250 SG CYS A 19 4.920 3.012 -2.144 1.00 0.00 S ATOM 0 H CYS A 19 5.645 0.230 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 19 3.110 1.278 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.280 1.038 -3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.880 1.996 -2.936 1.00 0.00 H new ATOM 255 N LYS A 20 1.692 -0.678 -0.965 1.00 0.00 N ATOM 256 CA LYS A 20 0.815 -1.850 -1.256 1.00 0.00 C ATOM 257 C LYS A 20 -0.641 -1.396 -1.391 1.00 0.00 C ATOM 258 O LYS A 20 -1.143 -0.674 -0.559 1.00 0.00 O ATOM 259 CB LYS A 20 0.980 -2.774 -0.049 1.00 0.00 C ATOM 260 CG LYS A 20 1.012 -4.229 -0.519 1.00 0.00 C ATOM 261 CD LYS A 20 0.087 -5.071 0.363 1.00 0.00 C ATOM 262 CE LYS A 20 -0.210 -6.401 -0.331 1.00 0.00 C ATOM 263 NZ LYS A 20 0.177 -7.445 0.659 1.00 0.00 N ATOM 0 H LYS A 20 1.387 -0.088 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 20 1.081 -2.347 -2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.900 -2.533 0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.158 -2.625 0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.696 -4.293 -1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.030 -4.616 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.555 -5.251 1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.842 -4.532 0.552 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.264 -6.481 -0.598 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.361 -6.501 -1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.002 -8.388 0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.187 -7.348 0.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.388 -7.329 1.525 1.00 0.00 H new ATOM 277 N PRO A 21 -1.275 -1.839 -2.441 1.00 0.00 N ATOM 278 CA PRO A 21 -2.686 -1.469 -2.689 1.00 0.00 C ATOM 279 C PRO A 21 -3.634 -2.175 -1.726 1.00 0.00 C ATOM 280 O PRO A 21 -3.528 -3.357 -1.468 1.00 0.00 O ATOM 281 CB PRO A 21 -2.926 -1.866 -4.138 1.00 0.00 C ATOM 282 CG PRO A 21 -1.883 -2.893 -4.455 1.00 0.00 C ATOM 283 CD PRO A 21 -0.746 -2.727 -3.476 1.00 0.00 C ATOM 0 HA PRO A 21 -2.876 -0.409 -2.522 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.929 -2.272 -4.272 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.840 -1.004 -4.799 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.303 -3.896 -4.383 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.526 -2.769 -5.477 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.441 -3.686 -3.057 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.132 -2.296 -3.957 1.00 0.00 H new ATOM 291 N THR A 22 -4.556 -1.428 -1.187 1.00 0.00 N ATOM 292 CA THR A 22 -5.536 -1.995 -0.219 1.00 0.00 C ATOM 293 C THR A 22 -6.580 -2.841 -0.950 1.00 0.00 C ATOM 294 O THR A 22 -7.693 -2.411 -1.177 1.00 0.00 O ATOM 295 CB THR A 22 -6.191 -0.768 0.425 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.164 -0.238 -0.466 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.130 0.299 0.715 1.00 0.00 C ATOM 0 H THR A 22 -4.674 -0.433 -1.379 1.00 0.00 H new ATOM 0 HA THR A 22 -5.066 -2.648 0.517 1.00 0.00 H new ATOM 0 HB THR A 22 -6.666 -1.061 1.361 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.904 -0.874 -0.559 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.603 1.168 1.173 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.382 -0.107 1.396 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.649 0.597 -0.217 1.00 0.00 H new