USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=5 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 -128:sc= -0.387 (180deg=-2.59!) USER MOD Single : A 14 THR OG1 : rot -95:sc= 0.394 USER MOD Single : A 20 LYS NZ :NH3+ -115:sc= -1.25 (180deg=-3.93!) USER MOD Single : A 22 THR OG1 : rot 150:sc= -0.176 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.190 -3.096 13.533 1.00 0.00 N ATOM 79 CA CYS A 7 -3.854 -1.830 13.790 1.00 0.00 C ATOM 80 C CYS A 7 -5.036 -2.087 14.726 1.00 0.00 C ATOM 81 O CYS A 7 -5.291 -3.227 15.110 1.00 0.00 O ATOM 82 CB CYS A 7 -4.290 -1.147 12.492 1.00 0.00 C ATOM 83 SG CYS A 7 -2.974 -0.209 11.636 1.00 0.00 S ATOM 0 HA CYS A 7 -3.158 -1.142 14.269 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.677 -1.906 11.811 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.114 -0.469 12.714 1.00 0.00 H new ATOM 88 N LEU A 8 -5.727 -1.009 15.066 1.00 0.00 N ATOM 89 CA LEU A 8 -6.876 -1.105 15.949 1.00 0.00 C ATOM 90 C LEU A 8 -8.052 -1.719 15.185 1.00 0.00 C ATOM 91 O LEU A 8 -8.621 -2.720 15.616 1.00 0.00 O ATOM 92 CB LEU A 8 -7.191 0.258 16.569 1.00 0.00 C ATOM 93 CG LEU A 8 -8.488 0.345 17.376 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.444 -0.589 18.586 1.00 0.00 C ATOM 95 CD2 LEU A 8 -8.786 1.791 17.779 1.00 0.00 C ATOM 0 H LEU A 8 -5.513 -0.065 14.746 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.658 -1.768 16.786 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.363 0.539 17.219 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.234 0.997 15.769 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.309 0.011 16.741 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.378 -0.508 19.142 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.311 -1.617 18.248 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.612 -0.309 19.232 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.713 1.826 18.351 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -7.968 2.175 18.389 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -8.889 2.404 16.884 1.00 0.00 H new ATOM 107 N ALA A 9 -8.380 -1.092 14.065 1.00 0.00 N ATOM 108 CA ALA A 9 -9.477 -1.564 13.238 1.00 0.00 C ATOM 109 C ALA A 9 -9.920 -0.442 12.296 1.00 0.00 C ATOM 110 O ALA A 9 -10.743 0.395 12.666 1.00 0.00 O ATOM 111 CB ALA A 9 -10.616 -2.057 14.132 1.00 0.00 C ATOM 0 H ALA A 9 -7.905 -0.261 13.711 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.158 -2.405 12.623 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.439 -2.411 13.511 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.258 -2.873 14.760 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.964 -1.239 14.763 1.00 0.00 H new ATOM 117 N GLY A 10 -9.354 -0.461 11.098 1.00 0.00 N ATOM 118 CA GLY A 10 -9.680 0.545 10.101 1.00 0.00 C ATOM 119 C GLY A 10 -8.429 1.308 9.661 1.00 0.00 C ATOM 120 O GLY A 10 -8.297 1.672 8.494 1.00 0.00 O ATOM 0 H GLY A 10 -8.672 -1.157 10.795 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.142 0.069 9.236 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.411 1.243 10.509 1.00 0.00 H new ATOM 124 N TYR A 11 -7.540 1.527 10.621 1.00 0.00 N ATOM 125 CA TYR A 11 -6.305 2.239 10.348 1.00 0.00 C ATOM 126 C TYR A 11 -5.407 1.437 9.403 1.00 0.00 C ATOM 127 O TYR A 11 -5.480 0.210 9.364 1.00 0.00 O ATOM 128 CB TYR A 11 -5.598 2.390 11.696 1.00 0.00 C ATOM 129 CG TYR A 11 -6.358 3.256 12.703 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.286 2.680 13.546 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.116 4.614 12.768 1.00 0.00 C ATOM 132 CE1 TYR A 11 -8.002 3.495 14.493 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.832 5.428 13.715 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.740 4.829 14.531 1.00 0.00 C ATOM 135 OH TYR A 11 -8.415 5.598 15.426 1.00 0.00 O ATOM 0 H TYR A 11 -7.652 1.223 11.588 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.513 3.199 9.874 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.444 1.401 12.127 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.612 2.823 11.531 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.475 1.618 13.496 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.390 5.065 12.108 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.731 3.057 15.158 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.652 6.491 13.776 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.125 6.530 15.341 1.00 0.00 H new ATOM 145 N MET A 12 -4.582 2.164 8.664 1.00 0.00 N ATOM 146 CA MET A 12 -3.671 1.536 7.721 1.00 0.00 C ATOM 147 C MET A 12 -2.219 1.682 8.182 1.00 0.00 C ATOM 148 O MET A 12 -1.896 2.583 8.954 1.00 0.00 O ATOM 149 CB MET A 12 -3.837 2.181 6.344 1.00 0.00 C ATOM 150 CG MET A 12 -3.993 3.698 6.463 1.00 0.00 C ATOM 151 SD MET A 12 -3.862 4.453 4.852 1.00 0.00 S ATOM 152 CE MET A 12 -3.480 6.131 5.327 1.00 0.00 C ATOM 0 H MET A 12 -4.525 3.182 8.699 1.00 0.00 H new ATOM 0 HA MET A 12 -3.910 0.474 7.665 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.972 1.949 5.723 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.710 1.760 5.845 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.958 3.939 6.909 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.226 4.100 7.125 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.169 6.815 4.832 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.579 6.235 6.408 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.458 6.369 5.032 1.00 0.00 H new ATOM 162 N ARG A 13 -1.382 0.780 7.688 1.00 0.00 N ATOM 163 CA ARG A 13 0.028 0.797 8.038 1.00 0.00 C ATOM 164 C ARG A 13 0.837 1.500 6.947 1.00 0.00 C ATOM 165 O ARG A 13 1.083 0.929 5.886 1.00 0.00 O ATOM 166 CB ARG A 13 0.565 -0.623 8.228 1.00 0.00 C ATOM 167 CG ARG A 13 -0.158 -1.334 9.373 1.00 0.00 C ATOM 168 CD ARG A 13 0.832 -1.793 10.446 1.00 0.00 C ATOM 169 NE ARG A 13 0.493 -3.162 10.895 1.00 0.00 N ATOM 170 CZ ARG A 13 0.476 -4.234 10.090 1.00 0.00 C ATOM 171 NH1 ARG A 13 0.777 -4.102 8.792 1.00 0.00 N ATOM 172 NH2 ARG A 13 0.156 -5.438 10.585 1.00 0.00 N ATOM 0 H ARG A 13 -1.654 0.033 7.049 1.00 0.00 H new ATOM 0 HA ARG A 13 0.130 1.340 8.977 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.438 -1.190 7.306 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.634 -0.586 8.436 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.894 -0.663 9.816 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.704 -2.194 8.985 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.847 -1.773 10.049 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.807 -1.107 11.293 1.00 0.00 H new ATOM 0 HE ARG A 13 0.258 -3.298 11.878 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.019 -3.186 8.415 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.764 -4.918 8.180 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.074 -5.538 11.574 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.143 -6.254 9.973 1.00 0.00 H new ATOM 186 N THR A 14 1.230 2.731 7.245 1.00 0.00 N ATOM 187 CA THR A 14 2.006 3.518 6.300 1.00 0.00 C ATOM 188 C THR A 14 3.365 2.860 6.049 1.00 0.00 C ATOM 189 O THR A 14 3.584 1.713 6.435 1.00 0.00 O ATOM 190 CB THR A 14 2.112 4.943 6.848 1.00 0.00 C ATOM 191 OG1 THR A 14 2.391 4.762 8.234 1.00 0.00 O ATOM 192 CG2 THR A 14 0.771 5.679 6.829 1.00 0.00 C ATOM 0 H THR A 14 1.026 3.202 8.126 1.00 0.00 H new ATOM 0 HA THR A 14 1.518 3.564 5.327 1.00 0.00 H new ATOM 0 HB THR A 14 2.841 5.504 6.263 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.555 4.806 8.744 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.902 6.685 7.228 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.404 5.740 5.804 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.050 5.137 7.441 1.00 0.00 H new ATOM 200 N ALA A 15 4.241 3.616 5.403 1.00 0.00 N ATOM 201 CA ALA A 15 5.572 3.121 5.095 1.00 0.00 C ATOM 202 C ALA A 15 6.493 3.371 6.290 1.00 0.00 C ATOM 203 O ALA A 15 7.705 3.185 6.194 1.00 0.00 O ATOM 204 CB ALA A 15 6.082 3.788 3.815 1.00 0.00 C ATOM 0 H ALA A 15 4.055 4.567 5.085 1.00 0.00 H new ATOM 0 HA ALA A 15 5.550 2.046 4.915 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.080 3.417 3.584 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.409 3.555 2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.121 4.868 3.958 1.00 0.00 H new ATOM 210 N ASP A 16 5.883 3.790 7.389 1.00 0.00 N ATOM 211 CA ASP A 16 6.634 4.068 8.602 1.00 0.00 C ATOM 212 C ASP A 16 6.236 3.062 9.685 1.00 0.00 C ATOM 213 O ASP A 16 6.981 2.846 10.640 1.00 0.00 O ATOM 214 CB ASP A 16 6.331 5.472 9.128 1.00 0.00 C ATOM 215 CG ASP A 16 7.275 6.567 8.627 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.488 6.278 8.548 1.00 0.00 O ATOM 217 OD2 ASP A 16 6.761 7.669 8.334 1.00 0.00 O ATOM 0 H ASP A 16 4.878 3.944 7.465 1.00 0.00 H new ATOM 0 HA ASP A 16 7.695 3.992 8.366 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.311 5.736 8.848 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.368 5.452 10.217 1.00 0.00 H new ATOM 222 N GLY A 17 5.063 2.474 9.499 1.00 0.00 N ATOM 223 CA GLY A 17 4.558 1.496 10.449 1.00 0.00 C ATOM 224 C GLY A 17 3.528 2.126 11.388 1.00 0.00 C ATOM 225 O GLY A 17 2.974 1.448 12.252 1.00 0.00 O ATOM 0 H GLY A 17 4.448 2.656 8.706 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.104 0.663 9.912 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.385 1.088 11.031 1.00 0.00 H new ATOM 229 N ARG A 18 3.303 3.416 11.188 1.00 0.00 N ATOM 230 CA ARG A 18 2.350 4.146 12.007 1.00 0.00 C ATOM 231 C ARG A 18 0.926 3.920 11.493 1.00 0.00 C ATOM 232 O ARG A 18 0.571 4.388 10.412 1.00 0.00 O ATOM 233 CB ARG A 18 2.654 5.645 12.003 1.00 0.00 C ATOM 234 CG ARG A 18 4.137 5.904 12.276 1.00 0.00 C ATOM 235 CD ARG A 18 4.596 7.206 11.616 1.00 0.00 C ATOM 236 NE ARG A 18 4.741 8.267 12.637 1.00 0.00 N ATOM 237 CZ ARG A 18 4.966 9.558 12.353 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.073 9.954 11.078 1.00 0.00 N ATOM 239 NH2 ARG A 18 5.083 10.451 13.345 1.00 0.00 N ATOM 0 H ARG A 18 3.764 3.975 10.470 1.00 0.00 H new ATOM 0 HA ARG A 18 2.436 3.773 13.027 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.378 6.073 11.039 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.049 6.145 12.759 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.309 5.957 13.351 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.731 5.072 11.899 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.546 7.049 11.105 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.874 7.514 10.859 1.00 0.00 H new ATOM 0 HE ARG A 18 4.665 8.000 13.618 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.983 9.274 10.323 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.244 10.936 10.862 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.001 10.149 14.316 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.254 11.433 13.129 1.00 0.00 H new ATOM 253 N CYS A 19 0.149 3.202 12.291 1.00 0.00 N ATOM 254 CA CYS A 19 -1.227 2.908 11.930 1.00 0.00 C ATOM 255 C CYS A 19 -1.962 4.234 11.718 1.00 0.00 C ATOM 256 O CYS A 19 -2.414 4.857 12.678 1.00 0.00 O ATOM 257 CB CYS A 19 -1.915 2.036 12.982 1.00 0.00 C ATOM 258 SG CYS A 19 -1.414 0.276 12.967 1.00 0.00 S ATOM 0 H CYS A 19 0.447 2.815 13.187 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.247 2.330 11.006 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.707 2.450 13.969 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.993 2.094 12.833 1.00 0.00 H new ATOM 263 N LYS A 20 -2.058 4.627 10.457 1.00 0.00 N ATOM 264 CA LYS A 20 -2.728 5.868 10.108 1.00 0.00 C ATOM 265 C LYS A 20 -4.205 5.583 9.828 1.00 0.00 C ATOM 266 O LYS A 20 -4.608 4.426 9.717 1.00 0.00 O ATOM 267 CB LYS A 20 -2.005 6.561 8.951 1.00 0.00 C ATOM 268 CG LYS A 20 -1.132 7.709 9.460 1.00 0.00 C ATOM 269 CD LYS A 20 -0.841 8.713 8.343 1.00 0.00 C ATOM 270 CE LYS A 20 0.597 9.229 8.430 1.00 0.00 C ATOM 271 NZ LYS A 20 1.303 9.019 7.147 1.00 0.00 N ATOM 0 H LYS A 20 -1.683 4.108 9.663 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.690 6.569 10.942 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.387 5.838 8.418 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.735 6.943 8.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.634 8.214 10.286 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.195 7.312 9.851 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.004 8.241 7.374 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.536 9.550 8.411 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.594 10.290 8.681 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.126 8.714 9.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.080 8.342 7.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.637 8.643 6.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.689 9.924 6.811 1.00 0.00 H new ATOM 285 N PRO A 21 -4.993 6.686 9.718 1.00 0.00 N ATOM 286 CA PRO A 21 -6.416 6.567 9.454 1.00 0.00 C ATOM 287 C PRO A 21 -6.673 6.196 7.991 1.00 0.00 C ATOM 288 O PRO A 21 -5.945 6.630 7.100 1.00 0.00 O ATOM 289 CB PRO A 21 -7.003 7.916 9.836 1.00 0.00 C ATOM 290 CG PRO A 21 -5.834 8.887 9.859 1.00 0.00 C ATOM 291 CD PRO A 21 -4.550 8.072 9.844 1.00 0.00 C ATOM 0 HA PRO A 21 -6.884 5.768 10.028 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.759 8.231 9.116 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.491 7.868 10.810 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.874 9.553 8.997 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.877 9.515 10.749 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.908 8.360 9.012 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.975 8.222 10.757 1.00 0.00 H new ATOM 299 N THR A 22 -7.711 5.398 7.790 1.00 0.00 N ATOM 300 CA THR A 22 -8.073 4.965 6.451 1.00 0.00 C ATOM 301 C THR A 22 -9.361 5.655 5.996 1.00 0.00 C ATOM 302 O THR A 22 -9.916 5.316 4.952 1.00 0.00 O ATOM 303 CB THR A 22 -8.172 3.438 6.459 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.947 3.014 7.052 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.131 2.841 5.051 1.00 0.00 C ATOM 0 H THR A 22 -8.313 5.040 8.532 1.00 0.00 H new ATOM 0 HA THR A 22 -7.314 5.253 5.724 1.00 0.00 H new ATOM 0 HB THR A 22 -9.095 3.137 6.954 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.091 2.172 7.533 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.205 1.755 5.114 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.966 3.228 4.467 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.193 3.114 4.567 1.00 0.00 H new