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 14 LYS NZ :NH3+ -162:sc= -0.0353 (180deg=-0.403) USER MOD Set 1.2: A 22 ASN : amide:sc= -0.562 K(o=-0.6,f=-0.045) USER MOD Single : A 11 HIS : no HD1:sc= -0.0829 K(o=-0.083,f=-2.7!) USER MOD Single : A 15 HIS : no HD1:sc= -0.747 X(o=-0.75,f=-0.76) USER MOD Single : A 18 HIS : no HE2:sc= -1.82 K(o=-1.8,f=-3.3!) USER MOD Single : A 23 HIS : no HD1:sc=-0.000458 X(o=-0.00046,f=-0.23) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.134 15.369 0.302 1.00 0.00 N ATOM 138 CA ARG A 10 50.682 15.290 0.174 1.00 0.00 C ATOM 139 C ARG A 10 50.271 14.095 -0.679 1.00 0.00 C ATOM 140 O ARG A 10 49.231 14.121 -1.336 1.00 0.00 O ATOM 141 CB ARG A 10 50.144 16.577 -0.454 1.00 0.00 C ATOM 142 CG ARG A 10 50.920 16.880 -1.738 1.00 0.00 C ATOM 143 CD ARG A 10 50.348 18.136 -2.398 1.00 0.00 C ATOM 144 NE ARG A 10 49.008 17.830 -2.975 1.00 0.00 N ATOM 145 CZ ARG A 10 48.301 18.779 -3.525 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.826 19.958 -3.712 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.070 18.547 -3.890 1.00 0.00 N ATOM 0 HA ARG A 10 50.260 15.164 1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.082 16.470 -0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.242 17.406 0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.976 17.025 -1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.854 16.035 -2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.265 18.939 -1.665 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.021 18.487 -3.180 1.00 0.00 H new ATOM 0 HE ARG A 10 48.643 16.878 -2.940 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.789 20.138 -3.428 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.274 20.700 -4.142 1.00 0.00 H new ATOM 0 HH21 ARG A 10 46.661 17.624 -3.745 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.517 19.289 -4.320 1.00 0.00 H new ATOM 161 N HIS A 11 51.084 13.043 -0.655 1.00 0.00 N ATOM 162 CA HIS A 11 50.778 11.840 -1.423 1.00 0.00 C ATOM 163 C HIS A 11 51.513 10.654 -0.873 1.00 0.00 C ATOM 164 O HIS A 11 52.615 10.781 -0.342 1.00 0.00 O ATOM 165 CB HIS A 11 51.108 12.034 -2.905 1.00 0.00 C ATOM 166 CG HIS A 11 50.644 10.833 -3.683 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.403 10.251 -3.476 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.245 10.094 -4.673 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.298 9.209 -4.321 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.393 9.069 -5.074 1.00 0.00 N ATOM 0 H HIS A 11 51.950 12.998 -0.119 1.00 0.00 H new ATOM 0 HA HIS A 11 49.708 11.653 -1.335 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.623 12.934 -3.282 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.181 12.172 -3.035 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.229 10.280 -5.078 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.434 8.564 -4.383 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.567 8.363 -5.789 1.00 0.00 H new ATOM 178 N ALA A 12 50.833 9.511 -0.996 1.00 0.00 N ATOM 179 CA ALA A 12 51.294 8.211 -0.514 1.00 0.00 C ATOM 180 C ALA A 12 51.249 8.174 0.983 1.00 0.00 C ATOM 181 O ALA A 12 50.806 7.201 1.588 1.00 0.00 O ATOM 182 CB ALA A 12 52.643 8.024 -0.855 1.00 0.00 C ATOM 0 H ALA A 12 49.920 9.466 -1.448 1.00 0.00 H new ATOM 0 HA ALA A 12 50.653 7.449 -0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.979 7.053 -0.492 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.753 8.064 -1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.246 8.810 -0.399 1.00 0.00 H new ATOM 188 N ALA A 13 51.481 9.366 1.570 1.00 0.00 N ATOM 189 CA ALA A 13 51.142 9.486 2.936 1.00 0.00 C ATOM 190 C ALA A 13 49.648 9.237 2.737 1.00 0.00 C ATOM 191 O ALA A 13 48.824 9.207 3.650 1.00 0.00 O ATOM 192 CB ALA A 13 51.428 10.881 3.479 1.00 0.00 C ATOM 0 H ALA A 13 51.878 10.192 1.123 1.00 0.00 H new ATOM 0 HA ALA A 13 51.669 8.847 3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.151 10.925 4.532 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.490 11.102 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.847 11.615 2.920 1.00 0.00 H new ATOM 198 N LYS A 14 49.397 8.986 1.390 1.00 0.00 N ATOM 199 CA LYS A 14 48.084 8.646 0.850 1.00 0.00 C ATOM 200 C LYS A 14 48.063 7.243 0.262 1.00 0.00 C ATOM 201 O LYS A 14 49.003 6.490 0.405 1.00 0.00 O ATOM 202 CB LYS A 14 47.857 9.587 -0.311 1.00 0.00 C ATOM 203 CG LYS A 14 46.372 9.640 -0.773 1.00 0.00 C ATOM 204 CD LYS A 14 45.985 11.073 -1.169 1.00 0.00 C ATOM 205 CE LYS A 14 44.517 11.107 -1.596 1.00 0.00 C ATOM 206 NZ LYS A 14 44.339 10.296 -2.833 1.00 0.00 N ATOM 0 H LYS A 14 50.127 9.024 0.678 1.00 0.00 H new ATOM 0 HA LYS A 14 47.340 8.714 1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.179 10.589 -0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.481 9.277 -1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.224 8.969 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.722 9.290 0.029 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.146 11.749 -0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.620 11.420 -1.984 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.886 10.715 -0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.203 12.135 -1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.442 10.555 -3.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.127 10.481 -3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.323 9.286 -2.586 1.00 0.00 H new ATOM 220 N HIS A 15 46.967 6.946 -0.447 1.00 0.00 N ATOM 221 CA HIS A 15 46.770 5.664 -1.132 1.00 0.00 C ATOM 222 C HIS A 15 47.390 4.511 -0.365 1.00 0.00 C ATOM 223 O HIS A 15 47.625 3.443 -0.926 1.00 0.00 O ATOM 224 CB HIS A 15 47.381 5.728 -2.534 1.00 0.00 C ATOM 225 CG HIS A 15 46.980 4.507 -3.316 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.911 3.686 -3.933 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.752 3.955 -3.591 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.237 2.694 -4.542 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.918 2.809 -4.365 1.00 0.00 N ATOM 0 H HIS A 15 46.187 7.593 -0.562 1.00 0.00 H new ATOM 0 HA HIS A 15 45.697 5.486 -1.196 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.044 6.628 -3.048 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.467 5.788 -2.466 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.803 4.349 -3.258 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.705 1.901 -5.106 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.189 2.190 -4.720 1.00 0.00 H new ATOM 237 N ILE A 16 47.645 4.745 0.913 1.00 0.00 N ATOM 238 CA ILE A 16 48.232 3.756 1.775 1.00 0.00 C ATOM 239 C ILE A 16 48.500 4.357 3.105 1.00 0.00 C ATOM 240 O ILE A 16 48.129 3.825 4.151 1.00 0.00 O ATOM 241 CB ILE A 16 49.506 3.101 1.164 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.269 2.317 2.257 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.440 4.178 0.546 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.292 1.340 1.638 1.00 0.00 C ATOM 0 H ILE A 16 47.446 5.633 1.374 1.00 0.00 H new ATOM 0 HA ILE A 16 47.517 2.941 1.891 1.00 0.00 H new ATOM 0 HB ILE A 16 49.195 2.418 0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.784 3.016 2.916 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.560 1.763 2.872 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.323 3.696 0.126 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.908 4.712 -0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.745 4.882 1.320 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.811 0.805 2.433 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.773 0.626 0.999 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.016 1.899 1.044 1.00 0.00 H new ATOM 256 N GLY A 17 49.040 5.507 3.038 1.00 0.00 N ATOM 257 CA GLY A 17 49.255 6.274 4.224 1.00 0.00 C ATOM 258 C GLY A 17 47.893 6.775 4.625 1.00 0.00 C ATOM 259 O GLY A 17 47.671 7.211 5.755 1.00 0.00 O ATOM 0 H GLY A 17 49.348 5.953 2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.698 5.664 5.012 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.940 7.102 4.039 1.00 0.00 H new ATOM 263 N HIS A 18 46.952 6.662 3.660 1.00 0.00 N ATOM 264 CA HIS A 18 45.561 7.061 3.895 1.00 0.00 C ATOM 265 C HIS A 18 44.765 5.854 4.402 1.00 0.00 C ATOM 266 O HIS A 18 44.066 5.957 5.408 1.00 0.00 O ATOM 267 CB HIS A 18 44.924 7.608 2.588 1.00 0.00 C ATOM 268 CG HIS A 18 44.929 9.120 2.581 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.891 9.858 3.254 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.097 10.038 1.990 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.616 11.159 3.054 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.532 11.325 2.291 1.00 0.00 N ATOM 0 H HIS A 18 47.135 6.301 2.724 1.00 0.00 H new ATOM 0 HA HIS A 18 45.540 7.852 4.645 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.475 7.234 1.725 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.901 7.243 2.496 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.666 9.483 3.801 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.236 9.798 1.384 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.200 11.971 3.461 1.00 0.00 H new ATOM 280 N ALA A 19 44.878 4.716 3.699 1.00 0.00 N ATOM 281 CA ALA A 19 44.156 3.498 4.089 1.00 0.00 C ATOM 282 C ALA A 19 44.224 2.463 2.968 1.00 0.00 C ATOM 283 O ALA A 19 43.452 1.504 2.954 1.00 0.00 O ATOM 284 CB ALA A 19 42.683 3.819 4.391 1.00 0.00 C ATOM 0 H ALA A 19 45.457 4.615 2.865 1.00 0.00 H new ATOM 0 HA ALA A 19 44.627 3.096 4.986 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.163 2.905 4.678 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.628 4.540 5.207 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.213 4.240 3.502 1.00 0.00 H new ATOM 290 N ALA A 20 45.128 2.669 2.019 1.00 0.00 N ATOM 291 CA ALA A 20 45.248 1.751 0.896 1.00 0.00 C ATOM 292 C ALA A 20 43.911 1.678 0.170 1.00 0.00 C ATOM 293 O ALA A 20 43.699 0.832 -0.698 1.00 0.00 O ATOM 294 CB ALA A 20 45.661 0.368 1.386 1.00 0.00 C ATOM 0 H ALA A 20 45.780 3.453 2.004 1.00 0.00 H new ATOM 0 HA ALA A 20 46.015 2.112 0.210 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.747 -0.309 0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.622 0.435 1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.909 -0.012 2.078 1.00 0.00 H new ATOM 300 N VAL A 21 43.014 2.589 0.549 1.00 0.00 N ATOM 301 CA VAL A 21 41.678 2.666 -0.037 1.00 0.00 C ATOM 302 C VAL A 21 41.250 4.127 -0.134 1.00 0.00 C ATOM 303 O VAL A 21 40.241 4.435 -0.763 1.00 0.00 O ATOM 304 CB VAL A 21 40.655 1.903 0.835 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.242 2.049 0.244 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.047 0.421 0.889 1.00 0.00 C ATOM 0 H VAL A 21 43.193 3.291 1.267 1.00 0.00 H new ATOM 0 HA VAL A 21 41.709 2.214 -1.028 1.00 0.00 H new ATOM 0 HB VAL A 21 40.656 2.320 1.842 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.530 1.508 0.866 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.968 3.104 0.212 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.226 1.640 -0.766 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.329 -0.123 1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.048 0.008 -0.120 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.042 0.323 1.322 1.00 0.00 H new ATOM 316 N ASN A 22 42.048 5.003 0.505 1.00 0.00 N ATOM 317 CA ASN A 22 41.819 6.465 0.537 1.00 0.00 C ATOM 318 C ASN A 22 41.226 6.882 1.878 1.00 0.00 C ATOM 319 O ASN A 22 41.508 7.968 2.382 1.00 0.00 O ATOM 320 CB ASN A 22 40.882 6.939 -0.585 1.00 0.00 C ATOM 321 CG ASN A 22 40.983 8.461 -0.735 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.670 8.953 -1.607 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.321 9.230 0.086 1.00 0.00 N ATOM 0 H ASN A 22 42.880 4.715 1.020 1.00 0.00 H new ATOM 0 HA ASN A 22 42.792 6.933 0.389 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.148 6.453 -1.524 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.855 6.654 -0.359 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.381 10.244 -0.005 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.744 8.817 0.819 1.00 0.00 H new ATOM 330 N HIS A 23 40.391 6.010 2.432 1.00 0.00 N ATOM 331 CA HIS A 23 39.720 6.265 3.712 1.00 0.00 C ATOM 332 C HIS A 23 38.455 7.088 3.480 1.00 0.00 C ATOM 333 O HIS A 23 37.778 7.491 4.426 1.00 0.00 O ATOM 334 CB HIS A 23 40.660 6.999 4.701 1.00 0.00 C ATOM 335 CG HIS A 23 40.269 6.686 6.125 1.00 0.00 C ATOM 336 ND1 HIS A 23 40.412 5.419 6.670 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.742 7.468 7.124 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.980 5.474 7.942 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.561 6.700 8.271 1.00 0.00 N ATOM 0 H HIS A 23 40.158 5.110 2.013 1.00 0.00 H new ATOM 0 HA HIS A 23 39.451 5.305 4.153 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.692 6.696 4.525 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.610 8.074 4.531 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.505 8.518 7.033 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.972 4.630 8.616 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.189 7.007 9.170 1.00 0.00 H new ATOM 347 N TYR A 24 38.146 7.332 2.211 1.00 0.00 N ATOM 348 CA TYR A 24 36.963 8.104 1.853 1.00 0.00 C ATOM 349 C TYR A 24 35.698 7.386 2.313 1.00 0.00 C ATOM 350 O TYR A 24 34.654 8.008 2.505 1.00 0.00 O ATOM 351 CB TYR A 24 36.916 8.310 0.338 1.00 0.00 C ATOM 352 CG TYR A 24 35.692 9.115 -0.030 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.744 10.526 -0.013 1.00 0.00 C ATOM 354 CD2 TYR A 24 34.496 8.457 -0.391 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.601 11.279 -0.358 1.00 0.00 C ATOM 356 CE2 TYR A 24 33.352 9.210 -0.735 1.00 0.00 C ATOM 357 CZ TYR A 24 33.405 10.621 -0.718 1.00 0.00 C ATOM 358 OH TYR A 24 32.287 11.357 -1.054 1.00 0.00 O ATOM 0 H TYR A 24 38.697 7.007 1.416 1.00 0.00 H new ATOM 0 HA TYR A 24 37.017 9.073 2.349 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.816 8.826 0.004 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.894 7.345 -0.169 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.659 11.029 0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 24 34.456 7.378 -0.404 1.00 0.00 H new ATOM 0 HE1 TYR A 24 34.641 12.358 -0.347 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.437 8.707 -1.011 1.00 0.00 H new ATOM 0 HH TYR A 24 31.551 10.750 -1.277 1.00 0.00 H new ATOM 368 N LEU A 25 35.802 6.070 2.490 1.00 0.00 N ATOM 369 CA LEU A 25 34.662 5.269 2.930 1.00 0.00 C ATOM 370 C LEU A 25 34.486 5.379 4.442 1.00 0.00 C ATOM 371 O LEU A 25 34.814 4.454 5.184 1.00 0.00 O ATOM 372 CB LEU A 25 34.880 3.799 2.540 1.00 0.00 C ATOM 373 CG LEU A 25 33.574 2.984 2.723 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.652 3.146 1.503 1.00 0.00 C ATOM 375 CD2 LEU A 25 33.914 1.497 2.887 1.00 0.00 C ATOM 0 H LEU A 25 36.659 5.539 2.336 1.00 0.00 H new ATOM 0 HA LEU A 25 33.762 5.645 2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.210 3.738 1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.672 3.369 3.153 1.00 0.00 H new ATOM 0 HG LEU A 25 33.062 3.357 3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.742 2.565 1.655 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.394 4.198 1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 25 33.165 2.790 0.609 1.00 0.00 H new ATOM 0 HD21 LEU A 25 32.995 0.926 3.016 1.00 0.00 H new ATOM 0 HD22 LEU A 25 34.440 1.144 2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 25 34.550 1.363 3.762 1.00 0.00 H new