USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -1.31 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -49:sc= 0.711 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -4.895 -3.875 -1.718 1.00 0.00 N ATOM 88 CA VAL A 8 -5.266 -5.307 -1.899 1.00 0.00 C ATOM 89 C VAL A 8 -4.872 -6.095 -0.647 1.00 0.00 C ATOM 90 O VAL A 8 -4.313 -5.558 0.286 1.00 0.00 O ATOM 91 CB VAL A 8 -4.531 -5.873 -3.113 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.001 -5.153 -4.378 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.025 -5.668 -2.940 1.00 0.00 C ATOM 0 HA VAL A 8 -6.341 -5.389 -2.057 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.745 -6.938 -3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.476 -5.558 -5.243 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.074 -5.300 -4.503 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.789 -4.087 -4.290 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.501 -6.072 -3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.811 -4.603 -2.850 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.689 -6.183 -2.040 1.00 0.00 H new ATOM 103 N ALA A 9 -5.161 -7.368 -0.619 1.00 0.00 N ATOM 104 CA ALA A 9 -4.803 -8.188 0.571 1.00 0.00 C ATOM 105 C ALA A 9 -3.283 -8.330 0.655 1.00 0.00 C ATOM 106 O ALA A 9 -2.661 -8.966 -0.173 1.00 0.00 O ATOM 107 CB ALA A 9 -5.439 -9.574 0.446 1.00 0.00 C ATOM 0 H ALA A 9 -5.630 -7.875 -1.370 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.172 -7.699 1.473 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.177 -10.174 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.523 -9.473 0.387 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.071 -10.063 -0.456 1.00 0.00 H new ATOM 113 N GLY A 10 -2.675 -7.739 1.649 1.00 0.00 N ATOM 114 CA GLY A 10 -1.195 -7.840 1.784 1.00 0.00 C ATOM 115 C GLY A 10 -0.557 -6.481 1.494 1.00 0.00 C ATOM 116 O GLY A 10 0.649 -6.351 1.433 1.00 0.00 O ATOM 0 H GLY A 10 -3.140 -7.191 2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.934 -8.168 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.807 -8.589 1.094 1.00 0.00 H new ATOM 120 N TYR A 11 -1.356 -5.465 1.313 1.00 0.00 N ATOM 121 CA TYR A 11 -0.792 -4.116 1.026 1.00 0.00 C ATOM 122 C TYR A 11 -0.756 -3.293 2.315 1.00 0.00 C ATOM 123 O TYR A 11 -1.761 -2.781 2.764 1.00 0.00 O ATOM 124 CB TYR A 11 -1.670 -3.405 -0.007 1.00 0.00 C ATOM 125 CG TYR A 11 -0.974 -3.407 -1.347 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.160 -4.486 -1.711 1.00 0.00 C ATOM 127 CD2 TYR A 11 -1.144 -2.330 -2.225 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.485 -4.487 -2.955 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.501 -2.332 -3.468 1.00 0.00 C ATOM 130 CZ TYR A 11 0.314 -3.409 -3.833 1.00 0.00 C ATOM 131 OH TYR A 11 0.948 -3.409 -5.059 1.00 0.00 O ATOM 0 H TYR A 11 -2.374 -5.511 1.351 1.00 0.00 H new ATOM 0 HA TYR A 11 0.219 -4.222 0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.635 -3.906 -0.086 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.867 -2.381 0.311 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.029 -5.317 -1.034 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.771 -1.497 -1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.114 -5.319 -3.237 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.634 -1.502 -4.146 1.00 0.00 H new ATOM 0 HH TYR A 11 0.722 -2.588 -5.544 1.00 0.00 H new ATOM 141 N MET A 12 0.397 -3.163 2.914 1.00 0.00 N ATOM 142 CA MET A 12 0.496 -2.372 4.172 1.00 0.00 C ATOM 143 C MET A 12 -0.140 -0.996 3.961 1.00 0.00 C ATOM 144 O MET A 12 0.416 -0.140 3.302 1.00 0.00 O ATOM 145 CB MET A 12 1.968 -2.201 4.552 1.00 0.00 C ATOM 146 CG MET A 12 2.310 -3.131 5.717 1.00 0.00 C ATOM 147 SD MET A 12 3.727 -2.465 6.625 1.00 0.00 S ATOM 148 CE MET A 12 3.539 -3.476 8.112 1.00 0.00 C ATOM 0 H MET A 12 1.273 -3.570 2.586 1.00 0.00 H new ATOM 0 HA MET A 12 -0.027 -2.895 4.972 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.603 -2.426 3.695 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.164 -1.166 4.831 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.452 -3.229 6.382 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.540 -4.129 5.344 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.325 -3.226 8.824 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.566 -3.282 8.563 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.612 -4.531 7.847 1.00 0.00 H new ATOM 158 N ARG A 13 -1.302 -0.778 4.511 1.00 0.00 N ATOM 159 CA ARG A 13 -1.973 0.541 4.337 1.00 0.00 C ATOM 160 C ARG A 13 -1.214 1.610 5.123 1.00 0.00 C ATOM 161 O ARG A 13 -1.212 1.616 6.337 1.00 0.00 O ATOM 162 CB ARG A 13 -3.409 0.457 4.860 1.00 0.00 C ATOM 163 CG ARG A 13 -4.213 -0.515 3.993 1.00 0.00 C ATOM 164 CD ARG A 13 -5.548 -0.817 4.677 1.00 0.00 C ATOM 165 NE ARG A 13 -6.439 -1.542 3.728 1.00 0.00 N ATOM 166 CZ ARG A 13 -7.302 -2.409 4.179 1.00 0.00 C ATOM 167 NH1 ARG A 13 -6.894 -3.576 4.602 1.00 0.00 N ATOM 168 NH2 ARG A 13 -8.571 -2.111 4.208 1.00 0.00 N ATOM 0 H ARG A 13 -1.816 -1.456 5.073 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.982 0.803 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.410 0.122 5.897 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.872 1.444 4.843 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.386 -0.083 3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.651 -1.437 3.843 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.383 -1.419 5.570 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.021 0.110 5.001 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.374 -1.360 2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.901 -3.808 4.579 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.568 -4.255 4.955 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.889 -1.200 3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.246 -2.789 4.561 1.00 0.00 H new ATOM 182 N THR A 14 -0.572 2.519 4.441 1.00 0.00 N ATOM 183 CA THR A 14 0.178 3.587 5.156 1.00 0.00 C ATOM 184 C THR A 14 -0.814 4.534 5.836 1.00 0.00 C ATOM 185 O THR A 14 -1.924 4.704 5.370 1.00 0.00 O ATOM 186 CB THR A 14 1.030 4.374 4.154 1.00 0.00 C ATOM 187 OG1 THR A 14 0.227 5.369 3.533 1.00 0.00 O ATOM 188 CG2 THR A 14 1.583 3.423 3.090 1.00 0.00 C ATOM 0 H THR A 14 -0.535 2.567 3.423 1.00 0.00 H new ATOM 0 HA THR A 14 0.827 3.136 5.907 1.00 0.00 H new ATOM 0 HB THR A 14 1.860 4.849 4.677 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.770 5.875 2.893 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.188 3.985 2.379 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.199 2.661 3.568 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.756 2.945 2.564 1.00 0.00 H new ATOM 196 N PRO A 15 -0.384 5.122 6.922 1.00 0.00 N ATOM 197 CA PRO A 15 -1.214 6.060 7.697 1.00 0.00 C ATOM 198 C PRO A 15 -1.259 7.428 7.010 1.00 0.00 C ATOM 199 O PRO A 15 -2.034 8.290 7.375 1.00 0.00 O ATOM 200 CB PRO A 15 -0.494 6.145 9.046 1.00 0.00 C ATOM 201 CG PRO A 15 0.971 5.721 8.785 1.00 0.00 C ATOM 202 CD PRO A 15 0.968 4.908 7.476 1.00 0.00 C ATOM 0 HA PRO A 15 -2.251 5.738 7.794 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.540 7.157 9.448 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.964 5.489 9.779 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.617 6.594 8.697 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.354 5.123 9.612 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.740 5.256 6.789 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.160 3.851 7.663 1.00 0.00 H new ATOM 210 N ASP A 16 -0.439 7.630 6.016 1.00 0.00 N ATOM 211 CA ASP A 16 -0.436 8.940 5.308 1.00 0.00 C ATOM 212 C ASP A 16 -1.689 9.049 4.437 1.00 0.00 C ATOM 213 O ASP A 16 -2.385 10.046 4.455 1.00 0.00 O ATOM 214 CB ASP A 16 0.809 9.039 4.424 1.00 0.00 C ATOM 215 CG ASP A 16 2.044 9.249 5.302 1.00 0.00 C ATOM 216 OD1 ASP A 16 2.309 8.395 6.133 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.704 10.261 5.130 1.00 0.00 O ATOM 0 H ASP A 16 0.229 6.944 5.664 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.428 9.749 6.038 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.921 8.130 3.832 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.704 9.866 3.722 1.00 0.00 H new ATOM 222 N GLY A 17 -1.985 8.032 3.675 1.00 0.00 N ATOM 223 CA GLY A 17 -3.194 8.077 2.805 1.00 0.00 C ATOM 224 C GLY A 17 -2.932 7.279 1.526 1.00 0.00 C ATOM 225 O GLY A 17 -3.302 7.685 0.442 1.00 0.00 O ATOM 0 H GLY A 17 -1.441 7.171 3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.052 7.664 3.335 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.439 9.110 2.558 1.00 0.00 H new ATOM 229 N ARG A 18 -2.299 6.143 1.642 1.00 0.00 N ATOM 230 CA ARG A 18 -2.017 5.323 0.431 1.00 0.00 C ATOM 231 C ARG A 18 -1.766 3.871 0.844 1.00 0.00 C ATOM 232 O ARG A 18 -1.732 3.543 2.014 1.00 0.00 O ATOM 233 CB ARG A 18 -0.777 5.873 -0.278 1.00 0.00 C ATOM 234 CG ARG A 18 -1.206 6.870 -1.354 1.00 0.00 C ATOM 235 CD ARG A 18 -0.699 8.266 -0.989 1.00 0.00 C ATOM 236 NE ARG A 18 0.596 8.521 -1.681 1.00 0.00 N ATOM 237 CZ ARG A 18 1.347 9.521 -1.310 1.00 0.00 C ATOM 238 NH1 ARG A 18 0.816 10.551 -0.713 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.633 9.489 -1.538 1.00 0.00 N ATOM 0 H ARG A 18 -1.966 5.749 2.522 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.872 5.365 -0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.119 6.359 0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.210 5.058 -0.728 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.808 6.569 -2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.292 6.878 -1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.433 9.018 -1.279 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.569 8.347 0.090 1.00 0.00 H new ATOM 0 HE ARG A 18 0.895 7.914 -2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.188 10.576 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.405 11.332 -0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.048 8.683 -2.005 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.222 10.270 -1.249 1.00 0.00 H new ATOM 253 N CYS A 19 -1.590 2.997 -0.109 1.00 0.00 N ATOM 254 CA CYS A 19 -1.344 1.566 0.226 1.00 0.00 C ATOM 255 C CYS A 19 -0.051 1.100 -0.449 1.00 0.00 C ATOM 256 O CYS A 19 0.057 1.087 -1.659 1.00 0.00 O ATOM 257 CB CYS A 19 -2.513 0.716 -0.274 1.00 0.00 C ATOM 258 SG CYS A 19 -3.987 1.071 0.715 1.00 0.00 S ATOM 0 H CYS A 19 -1.606 3.212 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.251 1.457 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.708 0.929 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.262 -0.342 -0.205 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.980 0.350 0.288 1.00 0.00 H new ATOM 263 N LYS A 20 0.927 0.711 0.322 1.00 0.00 N ATOM 264 CA LYS A 20 2.209 0.246 -0.281 1.00 0.00 C ATOM 265 C LYS A 20 2.298 -1.280 -0.169 1.00 0.00 C ATOM 266 O LYS A 20 1.625 -1.881 0.646 1.00 0.00 O ATOM 267 CB LYS A 20 3.383 0.885 0.458 1.00 0.00 C ATOM 268 CG LYS A 20 3.623 2.294 -0.090 1.00 0.00 C ATOM 269 CD LYS A 20 5.125 2.538 -0.235 1.00 0.00 C ATOM 270 CE LYS A 20 5.713 2.919 1.125 1.00 0.00 C ATOM 271 NZ LYS A 20 7.003 2.200 1.326 1.00 0.00 N ATOM 0 H LYS A 20 0.895 0.695 1.341 1.00 0.00 H new ATOM 0 HA LYS A 20 2.245 0.536 -1.331 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.173 0.929 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.279 0.277 0.334 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.131 2.408 -1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.187 3.035 0.580 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.615 1.642 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.307 3.333 -0.958 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.873 3.996 1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.013 2.663 1.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.404 2.458 2.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.837 1.174 1.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.670 2.466 0.573 1.00 0.00 H new ATOM 285 N PRO A 21 3.128 -1.861 -0.998 1.00 0.00 N ATOM 286 CA PRO A 21 3.332 -3.320 -1.027 1.00 0.00 C ATOM 287 C PRO A 21 4.244 -3.757 0.123 1.00 0.00 C ATOM 288 O PRO A 21 5.308 -3.209 0.327 1.00 0.00 O ATOM 289 CB PRO A 21 4.007 -3.560 -2.379 1.00 0.00 C ATOM 290 CG PRO A 21 4.659 -2.215 -2.785 1.00 0.00 C ATOM 291 CD PRO A 21 3.940 -1.115 -1.981 1.00 0.00 C ATOM 0 HA PRO A 21 2.407 -3.884 -0.911 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.756 -4.348 -2.305 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.280 -3.880 -3.125 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.727 -2.220 -2.565 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.555 -2.042 -3.856 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.651 -0.451 -1.489 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.316 -0.494 -2.624 1.00 0.00 H new ATOM 299 N THR A 22 3.835 -4.745 0.871 1.00 0.00 N ATOM 300 CA THR A 22 4.678 -5.220 2.004 1.00 0.00 C ATOM 301 C THR A 22 4.974 -6.711 1.823 1.00 0.00 C ATOM 302 O THR A 22 4.932 -7.481 2.764 1.00 0.00 O ATOM 303 CB THR A 22 3.933 -5.001 3.324 1.00 0.00 C ATOM 304 OG1 THR A 22 4.768 -5.391 4.405 1.00 0.00 O ATOM 305 CG2 THR A 22 2.654 -5.840 3.337 1.00 0.00 C ATOM 0 H THR A 22 2.954 -5.244 0.746 1.00 0.00 H new ATOM 0 HA THR A 22 5.614 -4.662 2.022 1.00 0.00 H new ATOM 0 HB THR A 22 3.673 -3.947 3.425 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.138 -6.281 4.228 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.125 -5.683 4.277 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.014 -5.541 2.507 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.910 -6.895 3.237 1.00 0.00 H new