USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -155:sc= -1.84 (180deg=-2.95) USER MOD Single : A 14 THR OG1 : rot -94:sc= 0.199 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 168:sc= -0.894 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.797 -2.610 14.294 1.00 0.00 N ATOM 79 CA CYS A 7 -3.694 -1.468 14.273 1.00 0.00 C ATOM 80 C CYS A 7 -4.905 -1.792 15.150 1.00 0.00 C ATOM 81 O CYS A 7 -4.975 -2.867 15.746 1.00 0.00 O ATOM 82 CB CYS A 7 -4.106 -1.098 12.847 1.00 0.00 C ATOM 83 SG CYS A 7 -2.749 -0.461 11.797 1.00 0.00 S ATOM 0 HA CYS A 7 -3.181 -0.593 14.672 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.535 -1.978 12.368 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.893 -0.346 12.895 1.00 0.00 H new ATOM 88 N LEU A 8 -5.828 -0.843 15.204 1.00 0.00 N ATOM 89 CA LEU A 8 -7.033 -1.014 15.999 1.00 0.00 C ATOM 90 C LEU A 8 -8.099 -1.715 15.156 1.00 0.00 C ATOM 91 O LEU A 8 -8.620 -2.758 15.549 1.00 0.00 O ATOM 92 CB LEU A 8 -7.488 0.327 16.576 1.00 0.00 C ATOM 93 CG LEU A 8 -8.836 0.322 17.300 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.810 -0.623 18.502 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.251 1.741 17.695 1.00 0.00 C ATOM 0 H LEU A 8 -5.766 0.047 14.710 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.835 -1.654 16.859 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.726 0.678 17.271 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.537 1.052 15.764 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.592 -0.055 16.611 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.780 -0.607 18.998 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.592 -1.636 18.164 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.039 -0.300 19.202 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.212 1.709 18.208 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.499 2.168 18.359 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.337 2.357 16.800 1.00 0.00 H new ATOM 107 N ALA A 9 -8.393 -1.115 14.012 1.00 0.00 N ATOM 108 CA ALA A 9 -9.389 -1.670 13.111 1.00 0.00 C ATOM 109 C ALA A 9 -9.847 -0.584 12.134 1.00 0.00 C ATOM 110 O ALA A 9 -10.674 0.258 12.480 1.00 0.00 O ATOM 111 CB ALA A 9 -10.547 -2.248 13.923 1.00 0.00 C ATOM 0 H ALA A 9 -7.959 -0.250 13.688 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.964 -2.485 12.525 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.294 -2.664 13.247 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.174 -3.034 14.580 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.000 -1.459 14.523 1.00 0.00 H new ATOM 117 N GLY A 10 -9.288 -0.638 10.934 1.00 0.00 N ATOM 118 CA GLY A 10 -9.629 0.329 9.906 1.00 0.00 C ATOM 119 C GLY A 10 -8.402 1.144 9.491 1.00 0.00 C ATOM 120 O GLY A 10 -8.246 1.488 8.321 1.00 0.00 O ATOM 0 H GLY A 10 -8.601 -1.337 10.651 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.038 -0.187 9.037 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.407 0.998 10.275 1.00 0.00 H new ATOM 124 N TYR A 11 -7.562 1.431 10.475 1.00 0.00 N ATOM 125 CA TYR A 11 -6.354 2.199 10.229 1.00 0.00 C ATOM 126 C TYR A 11 -5.432 1.472 9.249 1.00 0.00 C ATOM 127 O TYR A 11 -5.510 0.253 9.107 1.00 0.00 O ATOM 128 CB TYR A 11 -5.648 2.321 11.580 1.00 0.00 C ATOM 129 CG TYR A 11 -6.408 3.164 12.607 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.436 4.538 12.486 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.065 2.549 13.653 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.152 5.331 13.452 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.781 3.343 14.619 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.789 4.694 14.470 1.00 0.00 C ATOM 135 OH TYR A 11 -8.464 5.443 15.382 1.00 0.00 O ATOM 0 H TYR A 11 -7.695 1.145 11.445 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.598 3.169 9.797 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.493 1.322 11.989 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.662 2.759 11.425 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.921 5.019 11.667 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.043 1.473 13.748 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.182 6.407 13.369 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.300 2.875 15.443 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.871 4.855 16.052 1.00 0.00 H new ATOM 145 N MET A 12 -4.581 2.251 8.597 1.00 0.00 N ATOM 146 CA MET A 12 -3.646 1.696 7.634 1.00 0.00 C ATOM 147 C MET A 12 -2.204 1.831 8.128 1.00 0.00 C ATOM 148 O MET A 12 -1.912 2.674 8.976 1.00 0.00 O ATOM 149 CB MET A 12 -3.798 2.423 6.296 1.00 0.00 C ATOM 150 CG MET A 12 -3.984 3.927 6.508 1.00 0.00 C ATOM 151 SD MET A 12 -3.364 4.824 5.095 1.00 0.00 S ATOM 152 CE MET A 12 -3.013 6.399 5.858 1.00 0.00 C ATOM 0 H MET A 12 -4.520 3.262 8.717 1.00 0.00 H new ATOM 0 HA MET A 12 -3.869 0.636 7.509 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.917 2.245 5.679 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.653 2.020 5.754 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.040 4.154 6.658 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.459 4.243 7.409 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.048 7.185 5.103 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.756 6.603 6.629 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.021 6.372 6.308 1.00 0.00 H new ATOM 162 N ARG A 13 -1.342 0.990 7.579 1.00 0.00 N ATOM 163 CA ARG A 13 0.062 1.005 7.953 1.00 0.00 C ATOM 164 C ARG A 13 0.882 1.766 6.909 1.00 0.00 C ATOM 165 O ARG A 13 1.129 1.257 5.818 1.00 0.00 O ATOM 166 CB ARG A 13 0.612 -0.416 8.087 1.00 0.00 C ATOM 167 CG ARG A 13 0.510 -1.170 6.759 1.00 0.00 C ATOM 168 CD ARG A 13 1.899 -1.470 6.191 1.00 0.00 C ATOM 169 NE ARG A 13 1.783 -2.369 5.021 1.00 0.00 N ATOM 170 CZ ARG A 13 2.683 -2.432 4.030 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.770 -1.648 4.061 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.496 -3.278 3.008 1.00 0.00 N ATOM 0 H ARG A 13 -1.588 0.292 6.877 1.00 0.00 H new ATOM 0 HA ARG A 13 0.142 1.506 8.918 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.653 -0.378 8.409 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.059 -0.953 8.858 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.036 -2.102 6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.059 -0.577 6.043 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.390 -0.542 5.900 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.522 -1.934 6.956 1.00 0.00 H new ATOM 0 HE ARG A 13 0.967 -2.979 4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.912 -1.004 4.839 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.455 -1.696 3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.669 -3.874 2.984 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.181 -3.326 2.254 1.00 0.00 H new ATOM 186 N THR A 14 1.281 2.974 7.281 1.00 0.00 N ATOM 187 CA THR A 14 2.067 3.810 6.390 1.00 0.00 C ATOM 188 C THR A 14 3.379 3.112 6.023 1.00 0.00 C ATOM 189 O THR A 14 3.522 1.908 6.223 1.00 0.00 O ATOM 190 CB THR A 14 2.268 5.166 7.069 1.00 0.00 C ATOM 191 OG1 THR A 14 2.840 4.841 8.333 1.00 0.00 O ATOM 192 CG2 THR A 14 0.943 5.846 7.423 1.00 0.00 C ATOM 0 H THR A 14 1.074 3.393 8.188 1.00 0.00 H new ATOM 0 HA THR A 14 1.550 3.978 5.445 1.00 0.00 H new ATOM 0 HB THR A 14 2.847 5.817 6.414 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.131 4.775 9.006 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.143 6.804 7.902 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.363 6.008 6.514 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.378 5.210 8.105 1.00 0.00 H new ATOM 200 N ALA A 15 4.303 3.902 5.495 1.00 0.00 N ATOM 201 CA ALA A 15 5.598 3.375 5.098 1.00 0.00 C ATOM 202 C ALA A 15 6.524 3.342 6.317 1.00 0.00 C ATOM 203 O ALA A 15 7.704 3.019 6.195 1.00 0.00 O ATOM 204 CB ALA A 15 6.165 4.221 3.957 1.00 0.00 C ATOM 0 H ALA A 15 4.181 4.902 5.333 1.00 0.00 H new ATOM 0 HA ALA A 15 5.502 2.354 4.729 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.136 3.826 3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.484 4.189 3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.280 5.252 4.291 1.00 0.00 H new ATOM 210 N ASP A 16 5.953 3.682 7.463 1.00 0.00 N ATOM 211 CA ASP A 16 6.713 3.697 8.702 1.00 0.00 C ATOM 212 C ASP A 16 6.116 2.678 9.674 1.00 0.00 C ATOM 213 O ASP A 16 6.703 2.389 10.715 1.00 0.00 O ATOM 214 CB ASP A 16 6.656 5.074 9.366 1.00 0.00 C ATOM 215 CG ASP A 16 7.664 5.288 10.497 1.00 0.00 C ATOM 216 OD1 ASP A 16 7.296 4.979 11.651 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.779 5.756 10.182 1.00 0.00 O ATOM 0 H ASP A 16 4.973 3.949 7.560 1.00 0.00 H new ATOM 0 HA ASP A 16 7.749 3.453 8.465 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.821 5.836 8.604 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.652 5.230 9.760 1.00 0.00 H new ATOM 222 N GLY A 17 4.954 2.160 9.299 1.00 0.00 N ATOM 223 CA GLY A 17 4.271 1.180 10.125 1.00 0.00 C ATOM 224 C GLY A 17 3.258 1.855 11.052 1.00 0.00 C ATOM 225 O GLY A 17 2.483 1.180 11.727 1.00 0.00 O ATOM 0 H GLY A 17 4.470 2.401 8.434 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.762 0.455 9.490 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.000 0.627 10.718 1.00 0.00 H new ATOM 229 N ARG A 18 3.296 3.180 11.053 1.00 0.00 N ATOM 230 CA ARG A 18 2.390 3.954 11.884 1.00 0.00 C ATOM 231 C ARG A 18 0.945 3.756 11.422 1.00 0.00 C ATOM 232 O ARG A 18 0.574 4.189 10.332 1.00 0.00 O ATOM 233 CB ARG A 18 2.735 5.444 11.835 1.00 0.00 C ATOM 234 CG ARG A 18 4.167 5.691 12.312 1.00 0.00 C ATOM 235 CD ARG A 18 4.204 5.972 13.815 1.00 0.00 C ATOM 236 NE ARG A 18 5.107 7.110 14.096 1.00 0.00 N ATOM 237 CZ ARG A 18 4.756 8.397 13.967 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.520 8.717 13.562 1.00 0.00 N ATOM 239 NH2 ARG A 18 5.642 9.364 14.244 1.00 0.00 N ATOM 0 H ARG A 18 3.940 3.737 10.491 1.00 0.00 H new ATOM 0 HA ARG A 18 2.498 3.601 12.910 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.618 5.815 10.817 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.038 6.003 12.460 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.784 4.822 12.086 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.594 6.535 11.770 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.200 6.196 14.176 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.545 5.086 14.351 1.00 0.00 H new ATOM 0 HE ARG A 18 6.056 6.902 14.407 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.846 7.981 13.352 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.253 9.697 13.464 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.583 9.120 14.553 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.375 10.344 14.146 1.00 0.00 H new ATOM 253 N CYS A 19 0.169 3.101 12.273 1.00 0.00 N ATOM 254 CA CYS A 19 -1.227 2.840 11.966 1.00 0.00 C ATOM 255 C CYS A 19 -1.947 4.183 11.829 1.00 0.00 C ATOM 256 O CYS A 19 -2.285 4.816 12.828 1.00 0.00 O ATOM 257 CB CYS A 19 -1.881 1.947 13.022 1.00 0.00 C ATOM 258 SG CYS A 19 -1.235 0.236 13.085 1.00 0.00 S ATOM 0 H CYS A 19 0.481 2.743 13.176 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.300 2.292 11.027 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.747 2.407 14.001 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.954 1.909 12.832 1.00 0.00 H new ATOM 263 N LYS A 20 -2.162 4.577 10.582 1.00 0.00 N ATOM 264 CA LYS A 20 -2.837 5.833 10.300 1.00 0.00 C ATOM 265 C LYS A 20 -4.303 5.553 9.960 1.00 0.00 C ATOM 266 O LYS A 20 -4.704 4.398 9.827 1.00 0.00 O ATOM 267 CB LYS A 20 -2.092 6.610 9.214 1.00 0.00 C ATOM 268 CG LYS A 20 -1.431 7.864 9.793 1.00 0.00 C ATOM 269 CD LYS A 20 -0.146 7.509 10.543 1.00 0.00 C ATOM 270 CE LYS A 20 -0.366 7.550 12.057 1.00 0.00 C ATOM 271 NZ LYS A 20 0.115 8.833 12.616 1.00 0.00 N ATOM 0 H LYS A 20 -1.881 4.049 9.756 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.830 6.476 11.180 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.334 5.972 8.760 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.786 6.893 8.423 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.205 8.565 8.989 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.124 8.366 10.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.189 6.515 10.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.645 8.207 10.268 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.425 7.424 12.280 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.160 6.721 12.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.042 8.844 13.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.131 8.938 12.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.406 9.619 12.178 1.00 0.00 H new ATOM 285 N PRO A 21 -5.083 6.660 9.826 1.00 0.00 N ATOM 286 CA PRO A 21 -6.496 6.543 9.504 1.00 0.00 C ATOM 287 C PRO A 21 -6.694 6.182 8.031 1.00 0.00 C ATOM 288 O PRO A 21 -5.937 6.628 7.171 1.00 0.00 O ATOM 289 CB PRO A 21 -7.094 7.892 9.871 1.00 0.00 C ATOM 290 CG PRO A 21 -5.925 8.860 9.946 1.00 0.00 C ATOM 291 CD PRO A 21 -4.644 8.043 9.976 1.00 0.00 C ATOM 0 HA PRO A 21 -6.989 5.740 10.053 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.820 8.214 9.124 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.620 7.840 10.825 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.930 9.531 9.087 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.002 9.483 10.837 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.970 8.334 9.170 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.104 8.188 10.912 1.00 0.00 H new ATOM 299 N THR A 22 -7.718 5.377 7.785 1.00 0.00 N ATOM 300 CA THR A 22 -8.025 4.950 6.430 1.00 0.00 C ATOM 301 C THR A 22 -9.328 5.594 5.952 1.00 0.00 C ATOM 302 O THR A 22 -9.843 5.245 4.890 1.00 0.00 O ATOM 303 CB THR A 22 -8.062 3.421 6.414 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.880 3.037 7.111 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.868 2.846 5.009 1.00 0.00 C ATOM 0 H THR A 22 -8.345 5.010 8.501 1.00 0.00 H new ATOM 0 HA THR A 22 -7.259 5.278 5.728 1.00 0.00 H new ATOM 0 HB THR A 22 -9.013 3.077 6.820 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.921 2.081 7.322 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.903 1.757 5.053 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.661 3.208 4.355 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.902 3.163 4.617 1.00 0.00 H new