USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 Set 1.1: A 11 HIS : +bothHN:sc= -5.37! C(o=-11!,f=-20!) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -5.4! C(o=-11!,f=-17!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -1.71 X(o=-1.7,f=-1.9) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.448 X(o=-0.45,f=-0.45) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.794 15.039 -1.557 1.00 0.00 N ATOM 138 CA ARG A 10 50.464 14.582 -1.169 1.00 0.00 C ATOM 139 C ARG A 10 50.091 13.294 -1.897 1.00 0.00 C ATOM 140 O ARG A 10 49.006 13.184 -2.466 1.00 0.00 O ATOM 141 CB ARG A 10 49.427 15.668 -1.476 1.00 0.00 C ATOM 142 CG ARG A 10 49.957 17.035 -1.027 1.00 0.00 C ATOM 143 CD ARG A 10 50.351 16.990 0.455 1.00 0.00 C ATOM 144 NE ARG A 10 50.447 18.381 0.984 1.00 0.00 N ATOM 145 CZ ARG A 10 51.205 19.258 0.385 1.00 0.00 C ATOM 146 NH1 ARG A 10 52.208 18.860 -0.350 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.959 20.532 0.519 1.00 0.00 N ATOM 0 HA ARG A 10 50.475 14.380 -0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.210 15.685 -2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 10 48.491 15.445 -0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.819 17.315 -1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.195 17.798 -1.185 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.612 16.424 1.022 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.306 16.477 0.574 1.00 0.00 H new ATOM 0 HE ARG A 10 49.919 18.647 1.815 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.399 17.864 -0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.801 19.545 -0.818 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.174 20.842 1.092 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.551 21.218 0.051 1.00 0.00 H new ATOM 161 N HIS A 11 50.991 12.317 -1.863 1.00 0.00 N ATOM 162 CA HIS A 11 50.741 11.031 -2.512 1.00 0.00 C ATOM 163 C HIS A 11 51.604 9.965 -1.895 1.00 0.00 C ATOM 164 O HIS A 11 52.751 9.770 -2.286 1.00 0.00 O ATOM 165 CB HIS A 11 50.988 11.130 -4.021 1.00 0.00 C ATOM 166 CG HIS A 11 50.769 9.788 -4.667 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.777 8.840 -4.759 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.670 9.226 -5.267 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.269 7.769 -5.395 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.989 7.952 -5.727 1.00 0.00 N ATOM 0 H HIS A 11 51.895 12.388 -1.397 1.00 0.00 H new ATOM 0 HA HIS A 11 49.696 10.760 -2.361 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.317 11.868 -4.460 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.006 11.472 -4.210 1.00 0.00 H new ATOM 0 HD1 HIS A 11 52.730 8.937 -4.408 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.705 9.700 -5.367 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.828 6.871 -5.611 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.376 7.298 -6.214 1.00 0.00 H new ATOM 178 N ALA A 12 50.999 9.318 -0.894 1.00 0.00 N ATOM 179 CA ALA A 12 51.589 8.248 -0.071 1.00 0.00 C ATOM 180 C ALA A 12 51.227 8.590 1.336 1.00 0.00 C ATOM 181 O ALA A 12 50.787 7.764 2.127 1.00 0.00 O ATOM 182 CB ALA A 12 53.004 8.304 -0.121 1.00 0.00 C ATOM 0 H ALA A 12 50.040 9.533 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 12 51.241 7.273 -0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.422 7.506 0.493 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.337 8.181 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.344 9.268 0.257 1.00 0.00 H new ATOM 188 N ALA A 13 51.150 9.924 1.519 1.00 0.00 N ATOM 189 CA ALA A 13 50.488 10.378 2.680 1.00 0.00 C ATOM 190 C ALA A 13 49.128 9.783 2.307 1.00 0.00 C ATOM 191 O ALA A 13 48.134 9.822 3.033 1.00 0.00 O ATOM 192 CB ALA A 13 50.450 11.899 2.764 1.00 0.00 C ATOM 0 H ALA A 13 51.525 10.641 0.898 1.00 0.00 H new ATOM 0 HA ALA A 13 50.912 10.103 3.646 1.00 0.00 H new ATOM 0 HB1 ALA A 13 49.931 12.200 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.468 12.288 2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 13 49.924 12.298 1.897 1.00 0.00 H new ATOM 198 N LYS A 14 49.227 9.140 1.075 1.00 0.00 N ATOM 199 CA LYS A 14 48.139 8.400 0.442 1.00 0.00 C ATOM 200 C LYS A 14 48.458 6.914 0.327 1.00 0.00 C ATOM 201 O LYS A 14 49.424 6.436 0.886 1.00 0.00 O ATOM 202 CB LYS A 14 48.060 8.925 -0.974 1.00 0.00 C ATOM 203 CG LYS A 14 46.738 8.536 -1.698 1.00 0.00 C ATOM 204 CD LYS A 14 46.244 9.698 -2.573 1.00 0.00 C ATOM 205 CE LYS A 14 45.014 9.254 -3.368 1.00 0.00 C ATOM 206 NZ LYS A 14 44.445 10.424 -4.094 1.00 0.00 N ATOM 0 H LYS A 14 50.084 9.143 0.522 1.00 0.00 H new ATOM 0 HA LYS A 14 47.227 8.522 1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.152 10.011 -0.958 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.906 8.542 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.900 7.652 -2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.976 8.277 -0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.996 10.557 -1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.034 10.016 -3.253 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.288 8.471 -4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.267 8.830 -2.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.609 10.124 -4.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.170 11.157 -3.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.159 10.809 -4.745 1.00 0.00 H new ATOM 220 N HIS A 15 47.627 6.215 -0.459 1.00 0.00 N ATOM 221 CA HIS A 15 47.783 4.781 -0.731 1.00 0.00 C ATOM 222 C HIS A 15 48.348 4.036 0.462 1.00 0.00 C ATOM 223 O HIS A 15 48.868 2.933 0.318 1.00 0.00 O ATOM 224 CB HIS A 15 48.706 4.577 -1.934 1.00 0.00 C ATOM 225 CG HIS A 15 48.220 5.412 -3.086 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.992 5.195 -3.691 1.00 0.00 N ATOM 227 CD2 HIS A 15 48.789 6.468 -3.754 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.862 6.101 -4.677 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.928 6.901 -4.758 1.00 0.00 N ATOM 0 H HIS A 15 46.822 6.633 -0.927 1.00 0.00 H new ATOM 0 HA HIS A 15 46.792 4.380 -0.943 1.00 0.00 H new ATOM 0 HB2 HIS A 15 49.727 4.856 -1.674 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.725 3.524 -2.217 1.00 0.00 H new ATOM 0 HD1 HIS A 15 46.311 4.479 -3.435 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.756 6.897 -3.534 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.000 6.173 -5.324 1.00 0.00 H new ATOM 237 N ILE A 16 48.232 4.653 1.627 1.00 0.00 N ATOM 238 CA ILE A 16 48.719 4.083 2.856 1.00 0.00 C ATOM 239 C ILE A 16 48.558 5.076 3.947 1.00 0.00 C ATOM 240 O ILE A 16 47.982 4.808 5.001 1.00 0.00 O ATOM 241 CB ILE A 16 50.187 3.563 2.731 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.785 3.255 4.119 1.00 0.00 C ATOM 243 CG2 ILE A 16 51.094 4.593 2.010 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.918 2.220 4.843 1.00 0.00 C ATOM 0 H ILE A 16 47.794 5.567 1.739 1.00 0.00 H new ATOM 0 HA ILE A 16 48.125 3.201 3.095 1.00 0.00 H new ATOM 0 HB ILE A 16 50.149 2.648 2.140 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.802 2.878 4.011 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.845 4.169 4.710 1.00 0.00 H new ATOM 0 HG21 ILE A 16 52.108 4.199 1.940 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.708 4.780 1.008 1.00 0.00 H new ATOM 0 HG23 ILE A 16 51.105 5.526 2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.347 2.008 5.822 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.909 2.613 4.966 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.881 1.302 4.256 1.00 0.00 H new ATOM 256 N GLY A 17 48.973 6.235 3.634 1.00 0.00 N ATOM 257 CA GLY A 17 48.792 7.332 4.528 1.00 0.00 C ATOM 258 C GLY A 17 47.324 7.665 4.480 1.00 0.00 C ATOM 259 O GLY A 17 46.796 8.370 5.340 1.00 0.00 O ATOM 0 H GLY A 17 49.447 6.464 2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.100 7.067 5.539 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.397 8.187 4.225 1.00 0.00 H new ATOM 263 N HIS A 18 46.645 7.097 3.453 1.00 0.00 N ATOM 264 CA HIS A 18 45.203 7.289 3.298 1.00 0.00 C ATOM 265 C HIS A 18 44.471 6.154 4.020 1.00 0.00 C ATOM 266 O HIS A 18 43.494 6.395 4.726 1.00 0.00 O ATOM 267 CB HIS A 18 44.821 7.300 1.792 1.00 0.00 C ATOM 268 CG HIS A 18 44.622 8.715 1.295 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.832 9.004 0.192 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.097 9.925 1.740 1.00 0.00 C ATOM 271 CE1 HIS A 18 43.857 10.337 0.013 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.614 10.946 0.929 1.00 0.00 N ATOM 0 H HIS A 18 47.075 6.513 2.736 1.00 0.00 H new ATOM 0 HA HIS A 18 44.913 8.246 3.732 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.604 6.813 1.211 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.907 6.725 1.640 1.00 0.00 H new ATOM 0 HD2 HIS A 18 45.747 10.062 2.591 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.329 10.852 -0.776 1.00 0.00 H new ATOM 0 HE2 HIS A 18 44.798 11.945 1.015 1.00 0.00 H new ATOM 280 N ALA A 19 44.956 4.919 3.830 1.00 0.00 N ATOM 281 CA ALA A 19 44.346 3.739 4.462 1.00 0.00 C ATOM 282 C ALA A 19 44.781 2.478 3.718 1.00 0.00 C ATOM 283 O ALA A 19 44.192 1.411 3.893 1.00 0.00 O ATOM 284 CB ALA A 19 42.812 3.849 4.448 1.00 0.00 C ATOM 0 H ALA A 19 45.766 4.711 3.246 1.00 0.00 H new ATOM 0 HA ALA A 19 44.679 3.685 5.498 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.380 2.967 4.920 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.506 4.740 4.996 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.462 3.918 3.418 1.00 0.00 H new ATOM 290 N ALA A 20 45.799 2.615 2.879 1.00 0.00 N ATOM 291 CA ALA A 20 46.293 1.487 2.102 1.00 0.00 C ATOM 292 C ALA A 20 45.188 0.973 1.189 1.00 0.00 C ATOM 293 O ALA A 20 45.344 -0.045 0.514 1.00 0.00 O ATOM 294 CB ALA A 20 46.775 0.379 3.030 1.00 0.00 C ATOM 0 H ALA A 20 46.296 3.491 2.720 1.00 0.00 H new ATOM 0 HA ALA A 20 47.135 1.813 1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 20 47.142 -0.459 2.437 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.580 0.757 3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.949 0.045 3.657 1.00 0.00 H new ATOM 300 N VAL A 21 44.064 1.691 1.181 1.00 0.00 N ATOM 301 CA VAL A 21 42.914 1.319 0.357 1.00 0.00 C ATOM 302 C VAL A 21 42.200 2.571 -0.148 1.00 0.00 C ATOM 303 O VAL A 21 41.330 2.474 -1.009 1.00 0.00 O ATOM 304 CB VAL A 21 41.911 0.477 1.173 1.00 0.00 C ATOM 305 CG1 VAL A 21 40.765 -0.008 0.267 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.640 -0.727 1.784 1.00 0.00 C ATOM 0 H VAL A 21 43.926 2.535 1.737 1.00 0.00 H new ATOM 0 HA VAL A 21 43.281 0.734 -0.486 1.00 0.00 H new ATOM 0 HB VAL A 21 41.490 1.090 1.969 1.00 0.00 H new ATOM 0 HG11 VAL A 21 40.063 -0.601 0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 21 40.247 0.852 -0.157 1.00 0.00 H new ATOM 0 HG13 VAL A 21 41.172 -0.619 -0.539 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.935 -1.325 2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.066 -1.337 0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.438 -0.376 2.438 1.00 0.00 H new ATOM 316 N ASN A 22 42.598 3.734 0.409 1.00 0.00 N ATOM 317 CA ASN A 22 42.038 5.061 0.064 1.00 0.00 C ATOM 318 C ASN A 22 41.343 5.676 1.276 1.00 0.00 C ATOM 319 O ASN A 22 41.534 6.855 1.574 1.00 0.00 O ATOM 320 CB ASN A 22 41.045 5.028 -1.109 1.00 0.00 C ATOM 321 CG ASN A 22 40.636 6.460 -1.460 1.00 0.00 C ATOM 322 OD1 ASN A 22 39.573 6.910 -1.081 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.440 7.199 -2.175 1.00 0.00 N ATOM 0 H ASN A 22 43.327 3.780 1.121 1.00 0.00 H new ATOM 0 HA ASN A 22 42.889 5.667 -0.247 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.500 4.545 -1.973 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.166 4.441 -0.841 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.176 8.154 -2.416 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.332 6.821 -2.493 1.00 0.00 H new ATOM 330 N HIS A 23 40.535 4.879 1.975 1.00 0.00 N ATOM 331 CA HIS A 23 39.825 5.379 3.150 1.00 0.00 C ATOM 332 C HIS A 23 39.121 4.250 3.902 1.00 0.00 C ATOM 333 O HIS A 23 38.513 4.482 4.947 1.00 0.00 O ATOM 334 CB HIS A 23 38.787 6.425 2.735 1.00 0.00 C ATOM 335 CG HIS A 23 38.190 7.049 3.965 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.831 6.999 4.234 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.754 7.739 5.010 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.623 7.641 5.397 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.762 8.113 5.913 1.00 0.00 N ATOM 0 H HIS A 23 40.358 3.900 1.752 1.00 0.00 H new ATOM 0 HA HIS A 23 40.565 5.830 3.811 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.253 7.191 2.115 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.006 5.960 2.134 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.806 7.958 5.115 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.654 7.761 5.858 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.879 8.635 6.781 1.00 0.00 H new ATOM 347 N TYR A 24 39.194 3.033 3.371 1.00 0.00 N ATOM 348 CA TYR A 24 38.544 1.894 4.017 1.00 0.00 C ATOM 349 C TYR A 24 38.895 1.843 5.503 1.00 0.00 C ATOM 350 O TYR A 24 38.215 1.184 6.290 1.00 0.00 O ATOM 351 CB TYR A 24 38.975 0.584 3.348 1.00 0.00 C ATOM 352 CG TYR A 24 38.076 -0.543 3.808 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.957 -0.918 3.034 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.357 -1.218 5.015 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.120 -1.970 3.465 1.00 0.00 C ATOM 356 CE2 TYR A 24 37.520 -2.270 5.447 1.00 0.00 C ATOM 357 CZ TYR A 24 36.400 -2.646 4.673 1.00 0.00 C ATOM 358 OH TYR A 24 35.506 -3.575 5.164 1.00 0.00 O ATOM 0 H TYR A 24 39.689 2.810 2.507 1.00 0.00 H new ATOM 0 HA TYR A 24 37.466 2.017 3.911 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.923 0.684 2.264 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.012 0.360 3.599 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.741 -0.400 2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.212 -0.930 5.608 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.265 -2.258 2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.736 -2.787 6.370 1.00 0.00 H new ATOM 0 HH TYR A 24 35.850 -3.949 6.002 1.00 0.00 H new ATOM 368 N LEU A 25 39.961 2.543 5.877 1.00 0.00 N ATOM 369 CA LEU A 25 40.397 2.573 7.268 1.00 0.00 C ATOM 370 C LEU A 25 40.587 1.151 7.790 1.00 0.00 C ATOM 371 O LEU A 25 41.670 0.788 8.251 1.00 0.00 O ATOM 372 CB LEU A 25 39.354 3.317 8.118 1.00 0.00 C ATOM 373 CG LEU A 25 39.761 3.337 9.604 1.00 0.00 C ATOM 374 CD1 LEU A 25 41.133 4.018 9.782 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.696 4.112 10.391 1.00 0.00 C ATOM 0 H LEU A 25 40.536 3.094 5.240 1.00 0.00 H new ATOM 0 HA LEU A 25 41.351 3.096 7.334 1.00 0.00 H new ATOM 0 HB2 LEU A 25 39.245 4.339 7.754 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.382 2.835 8.010 1.00 0.00 H new ATOM 0 HG LEU A 25 39.836 2.314 9.972 1.00 0.00 H new ATOM 0 HD11 LEU A 25 41.403 4.022 10.838 1.00 0.00 H new ATOM 0 HD12 LEU A 25 41.887 3.470 9.217 1.00 0.00 H new ATOM 0 HD13 LEU A 25 41.080 5.044 9.417 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.969 4.136 11.446 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.632 5.131 10.010 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.730 3.620 10.277 1.00 0.00 H new