USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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+ -137:sc= -0.0627 (180deg=-0.211) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-4.9) USER MOD Single : A 11 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.11) USER MOD Single : A 15 HIS : no HD1:sc= -0.786 X(o=-0.79,f=-1.1) USER MOD Single : A 22 ASN : amide:sc= -3.51! C(o=-3.5!,f=-3.1!) USER MOD Single : A 23 HIS : no HD1:sc= -0.0605 X(o=-0.061,f=-0.0037) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.474 13.477 0.814 1.00 0.00 N ATOM 138 CA ARG A 10 51.305 14.051 0.158 1.00 0.00 C ATOM 139 C ARG A 10 50.650 13.011 -0.744 1.00 0.00 C ATOM 140 O ARG A 10 49.593 13.247 -1.328 1.00 0.00 O ATOM 141 CB ARG A 10 51.714 15.287 -0.660 1.00 0.00 C ATOM 142 CG ARG A 10 50.483 16.140 -0.989 1.00 0.00 C ATOM 143 CD ARG A 10 50.922 17.418 -1.703 1.00 0.00 C ATOM 144 NE ARG A 10 49.719 18.167 -2.162 1.00 0.00 N ATOM 145 CZ ARG A 10 49.855 19.307 -2.783 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.800 19.954 -3.197 1.00 0.00 N ATOM 147 NH2 ARG A 10 51.045 19.799 -2.992 1.00 0.00 N ATOM 0 HA ARG A 10 50.586 14.358 0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.436 15.880 -0.099 1.00 0.00 H new ATOM 0 HB3 ARG A 10 52.205 14.975 -1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.795 15.577 -1.620 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.945 16.389 -0.074 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.515 18.038 -1.031 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.557 17.172 -2.554 1.00 0.00 H new ATOM 0 HE ARG A 10 48.787 17.788 -1.991 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.869 19.569 -3.035 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.906 20.845 -3.682 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.870 19.293 -2.670 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.151 20.690 -3.477 1.00 0.00 H new ATOM 161 N HIS A 11 51.285 11.851 -0.838 1.00 0.00 N ATOM 162 CA HIS A 11 50.765 10.759 -1.657 1.00 0.00 C ATOM 163 C HIS A 11 51.303 9.444 -1.178 1.00 0.00 C ATOM 164 O HIS A 11 52.449 9.352 -0.746 1.00 0.00 O ATOM 165 CB HIS A 11 51.110 10.976 -3.131 1.00 0.00 C ATOM 166 CG HIS A 11 50.510 9.872 -3.958 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.207 9.925 -4.427 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.024 8.682 -4.411 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.982 8.798 -5.127 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.056 8.006 -5.149 1.00 0.00 N ATOM 0 H HIS A 11 52.160 11.640 -0.359 1.00 0.00 H new ATOM 0 HA HIS A 11 49.679 10.745 -1.560 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.731 11.942 -3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.192 10.996 -3.263 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.026 8.325 -4.224 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.046 8.563 -5.612 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.148 7.100 -5.608 1.00 0.00 H new ATOM 178 N ALA A 12 50.411 8.449 -1.237 1.00 0.00 N ATOM 179 CA ALA A 12 50.665 7.079 -0.789 1.00 0.00 C ATOM 180 C ALA A 12 50.728 7.046 0.707 1.00 0.00 C ATOM 181 O ALA A 12 50.165 6.169 1.356 1.00 0.00 O ATOM 182 CB ALA A 12 51.927 6.656 -1.231 1.00 0.00 C ATOM 0 H ALA A 12 49.470 8.579 -1.607 1.00 0.00 H new ATOM 0 HA ALA A 12 49.869 6.445 -1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.108 5.636 -0.893 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.961 6.689 -2.320 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.695 7.314 -0.824 1.00 0.00 H new ATOM 188 N ALA A 13 51.213 8.180 1.257 1.00 0.00 N ATOM 189 CA ALA A 13 51.005 8.361 2.640 1.00 0.00 C ATOM 190 C ALA A 13 49.478 8.383 2.554 1.00 0.00 C ATOM 191 O ALA A 13 48.733 8.496 3.527 1.00 0.00 O ATOM 192 CB ALA A 13 51.574 9.685 3.137 1.00 0.00 C ATOM 0 H ALA A 13 51.717 8.921 0.770 1.00 0.00 H new ATOM 0 HA ALA A 13 51.461 7.640 3.319 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.391 9.781 4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.647 9.713 2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.092 10.509 2.611 1.00 0.00 H new ATOM 198 N LYS A 14 49.085 8.187 1.231 1.00 0.00 N ATOM 199 CA LYS A 14 47.694 8.086 0.796 1.00 0.00 C ATOM 200 C LYS A 14 47.377 6.707 0.239 1.00 0.00 C ATOM 201 O LYS A 14 48.178 5.800 0.317 1.00 0.00 O ATOM 202 CB LYS A 14 47.546 9.045 -0.366 1.00 0.00 C ATOM 203 CG LYS A 14 46.063 9.359 -0.714 1.00 0.00 C ATOM 204 CD LYS A 14 45.911 10.831 -1.133 1.00 0.00 C ATOM 205 CE LYS A 14 44.536 11.048 -1.770 1.00 0.00 C ATOM 206 NZ LYS A 14 43.472 10.733 -0.777 1.00 0.00 N ATOM 0 H LYS A 14 49.753 8.100 0.465 1.00 0.00 H new ATOM 0 HA LYS A 14 47.040 8.293 1.643 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.062 9.975 -0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.037 8.622 -1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.726 8.708 -1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.429 9.152 0.148 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.027 11.480 -0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.696 11.101 -1.839 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.439 12.080 -2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.427 10.413 -2.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.718 10.185 -1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.878 10.176 0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.076 11.618 -0.400 1.00 0.00 H new ATOM 220 N HIS A 15 46.191 6.608 -0.371 1.00 0.00 N ATOM 221 CA HIS A 15 45.710 5.381 -1.015 1.00 0.00 C ATOM 222 C HIS A 15 46.167 4.136 -0.276 1.00 0.00 C ATOM 223 O HIS A 15 46.136 3.037 -0.825 1.00 0.00 O ATOM 224 CB HIS A 15 46.213 5.328 -2.458 1.00 0.00 C ATOM 225 CG HIS A 15 45.561 4.179 -3.178 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.287 3.098 -3.655 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.253 3.928 -3.512 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.420 2.256 -4.243 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.167 2.713 -4.185 1.00 0.00 N ATOM 0 H HIS A 15 45.532 7.384 -0.432 1.00 0.00 H new ATOM 0 HA HIS A 15 44.620 5.402 -0.995 1.00 0.00 H new ATOM 0 HB2 HIS A 15 45.987 6.265 -2.967 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.297 5.211 -2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.418 4.575 -3.287 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.703 1.322 -4.706 1.00 0.00 H new ATOM 0 HE2 HIS A 15 43.327 2.267 -4.555 1.00 0.00 H new ATOM 237 N ILE A 16 46.584 4.326 0.966 1.00 0.00 N ATOM 238 CA ILE A 16 47.049 3.248 1.792 1.00 0.00 C ATOM 239 C ILE A 16 47.528 3.790 3.088 1.00 0.00 C ATOM 240 O ILE A 16 47.157 3.331 4.167 1.00 0.00 O ATOM 241 CB ILE A 16 48.128 2.375 1.088 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.826 1.463 2.125 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.184 3.267 0.382 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.641 0.347 1.433 1.00 0.00 C ATOM 0 H ILE A 16 46.605 5.239 1.421 1.00 0.00 H new ATOM 0 HA ILE A 16 46.211 2.576 1.979 1.00 0.00 H new ATOM 0 HB ILE A 16 47.634 1.760 0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.486 2.062 2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.079 1.017 2.781 1.00 0.00 H new ATOM 0 HG21 ILE A 16 49.928 2.635 -0.103 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.693 3.889 -0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.674 3.904 1.119 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.119 -0.276 2.189 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.976 -0.266 0.825 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.404 0.795 0.797 1.00 0.00 H new ATOM 256 N GLY A 17 48.251 4.831 2.960 1.00 0.00 N ATOM 257 CA GLY A 17 48.691 5.548 4.115 1.00 0.00 C ATOM 258 C GLY A 17 47.480 6.293 4.606 1.00 0.00 C ATOM 259 O GLY A 17 47.427 6.767 5.741 1.00 0.00 O ATOM 0 H GLY A 17 48.559 5.218 2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.071 4.869 4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.501 6.234 3.867 1.00 0.00 H new ATOM 263 N HIS A 18 46.461 6.348 3.716 1.00 0.00 N ATOM 264 CA HIS A 18 45.192 6.995 4.049 1.00 0.00 C ATOM 265 C HIS A 18 44.250 5.957 4.672 1.00 0.00 C ATOM 266 O HIS A 18 43.669 6.209 5.724 1.00 0.00 O ATOM 267 CB HIS A 18 44.546 7.612 2.776 1.00 0.00 C ATOM 268 CG HIS A 18 44.781 9.106 2.720 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.949 9.957 2.009 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.747 9.909 3.281 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.423 11.206 2.159 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.517 11.234 2.924 1.00 0.00 N ATOM 0 H HIS A 18 46.502 5.954 2.776 1.00 0.00 H new ATOM 0 HA HIS A 18 45.372 7.800 4.762 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.964 7.141 1.887 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.475 7.408 2.772 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.559 9.564 3.903 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.973 12.081 1.714 1.00 0.00 H new ATOM 0 HE2 HIS A 18 46.066 12.051 3.190 1.00 0.00 H new ATOM 280 N ALA A 19 44.117 4.795 4.013 1.00 0.00 N ATOM 281 CA ALA A 19 43.240 3.726 4.515 1.00 0.00 C ATOM 282 C ALA A 19 43.071 2.642 3.454 1.00 0.00 C ATOM 283 O ALA A 19 42.217 1.766 3.588 1.00 0.00 O ATOM 284 CB ALA A 19 41.859 4.286 4.877 1.00 0.00 C ATOM 0 H ALA A 19 44.599 4.573 3.142 1.00 0.00 H new ATOM 0 HA ALA A 19 43.702 3.301 5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.225 3.480 5.246 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.966 5.047 5.650 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.403 4.730 3.992 1.00 0.00 H new ATOM 290 N ALA A 20 43.856 2.722 2.387 1.00 0.00 N ATOM 291 CA ALA A 20 43.738 1.755 1.305 1.00 0.00 C ATOM 292 C ALA A 20 42.323 1.831 0.746 1.00 0.00 C ATOM 293 O ALA A 20 41.897 0.995 -0.050 1.00 0.00 O ATOM 294 CB ALA A 20 44.042 0.349 1.813 1.00 0.00 C ATOM 0 H ALA A 20 44.571 3.436 2.249 1.00 0.00 H new ATOM 0 HA ALA A 20 44.457 1.985 0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 20 43.950 -0.362 0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.057 0.317 2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.337 0.087 2.602 1.00 0.00 H new ATOM 300 N VAL A 21 41.608 2.862 1.195 1.00 0.00 N ATOM 301 CA VAL A 21 40.231 3.111 0.783 1.00 0.00 C ATOM 302 C VAL A 21 40.016 4.615 0.658 1.00 0.00 C ATOM 303 O VAL A 21 38.980 5.057 0.170 1.00 0.00 O ATOM 304 CB VAL A 21 39.245 2.555 1.830 1.00 0.00 C ATOM 305 CG1 VAL A 21 37.796 2.867 1.413 1.00 0.00 C ATOM 306 CG2 VAL A 21 39.437 1.037 1.947 1.00 0.00 C ATOM 0 H VAL A 21 41.970 3.549 1.856 1.00 0.00 H new ATOM 0 HA VAL A 21 40.053 2.617 -0.172 1.00 0.00 H new ATOM 0 HB VAL A 21 39.440 3.025 2.794 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.109 2.470 2.160 1.00 0.00 H new ATOM 0 HG12 VAL A 21 37.664 3.946 1.336 1.00 0.00 H new ATOM 0 HG13 VAL A 21 37.588 2.406 0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 21 38.742 0.638 2.686 1.00 0.00 H new ATOM 0 HG22 VAL A 21 39.246 0.571 0.981 1.00 0.00 H new ATOM 0 HG23 VAL A 21 40.460 0.822 2.257 1.00 0.00 H new ATOM 316 N ASN A 22 41.031 5.372 1.112 1.00 0.00 N ATOM 317 CA ASN A 22 41.042 6.850 1.087 1.00 0.00 C ATOM 318 C ASN A 22 40.627 7.424 2.436 1.00 0.00 C ATOM 319 O ASN A 22 41.129 8.465 2.856 1.00 0.00 O ATOM 320 CB ASN A 22 40.120 7.428 0.006 1.00 0.00 C ATOM 321 CG ASN A 22 40.354 6.707 -1.325 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.482 6.480 -1.715 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.329 6.335 -2.042 1.00 0.00 N ATOM 0 H ASN A 22 41.879 4.971 1.512 1.00 0.00 H new ATOM 0 HA ASN A 22 42.068 7.137 0.857 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.079 7.320 0.309 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.308 8.495 -0.111 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.475 5.854 -2.929 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.382 6.525 -1.715 1.00 0.00 H new ATOM 330 N HIS A 23 39.696 6.745 3.092 1.00 0.00 N ATOM 331 CA HIS A 23 39.180 7.182 4.395 1.00 0.00 C ATOM 332 C HIS A 23 38.139 8.283 4.196 1.00 0.00 C ATOM 333 O HIS A 23 37.680 8.900 5.158 1.00 0.00 O ATOM 334 CB HIS A 23 40.325 7.691 5.305 1.00 0.00 C ATOM 335 CG HIS A 23 39.942 7.543 6.757 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.900 8.625 7.623 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.585 6.449 7.505 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.529 8.162 8.831 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.325 6.843 8.815 1.00 0.00 N ATOM 0 H HIS A 23 39.276 5.882 2.745 1.00 0.00 H new ATOM 0 HA HIS A 23 38.714 6.327 4.885 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.237 7.129 5.103 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.539 8.736 5.083 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.516 5.437 7.134 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.411 8.782 9.707 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.040 6.251 9.595 1.00 0.00 H new ATOM 347 N TYR A 24 37.778 8.521 2.940 1.00 0.00 N ATOM 348 CA TYR A 24 36.795 9.548 2.609 1.00 0.00 C ATOM 349 C TYR A 24 35.381 9.058 2.912 1.00 0.00 C ATOM 350 O TYR A 24 34.414 9.497 2.289 1.00 0.00 O ATOM 351 CB TYR A 24 36.909 9.910 1.127 1.00 0.00 C ATOM 352 CG TYR A 24 35.968 11.051 0.804 1.00 0.00 C ATOM 353 CD1 TYR A 24 34.817 10.828 0.013 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.243 12.347 1.293 1.00 0.00 C ATOM 355 CE1 TYR A 24 33.946 11.897 -0.287 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.370 13.416 0.994 1.00 0.00 C ATOM 357 CZ TYR A 24 34.222 13.192 0.204 1.00 0.00 C ATOM 358 OH TYR A 24 33.476 14.266 -0.238 1.00 0.00 O ATOM 0 H TYR A 24 38.150 8.018 2.135 1.00 0.00 H new ATOM 0 HA TYR A 24 36.994 10.430 3.218 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.934 10.194 0.890 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.669 9.043 0.512 1.00 0.00 H new ATOM 0 HD1 TYR A 24 34.604 9.838 -0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.122 12.521 1.896 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.068 11.725 -0.892 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.581 14.406 1.370 1.00 0.00 H new ATOM 0 HH TYR A 24 33.792 15.085 0.197 1.00 0.00 H new ATOM 368 N LEU A 25 35.268 8.144 3.871 1.00 0.00 N ATOM 369 CA LEU A 25 33.968 7.602 4.246 1.00 0.00 C ATOM 370 C LEU A 25 33.109 8.689 4.893 1.00 0.00 C ATOM 371 O LEU A 25 32.998 9.799 4.372 1.00 0.00 O ATOM 372 CB LEU A 25 34.164 6.420 5.219 1.00 0.00 C ATOM 373 CG LEU A 25 32.979 5.444 5.133 1.00 0.00 C ATOM 374 CD1 LEU A 25 33.209 4.287 6.112 1.00 0.00 C ATOM 375 CD2 LEU A 25 31.671 6.169 5.488 1.00 0.00 C ATOM 0 H LEU A 25 36.055 7.766 4.399 1.00 0.00 H new ATOM 0 HA LEU A 25 33.455 7.246 3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.090 5.897 4.982 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.261 6.794 6.238 1.00 0.00 H new ATOM 0 HG LEU A 25 32.902 5.058 4.117 1.00 0.00 H new ATOM 0 HD11 LEU A 25 32.372 3.591 6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.131 3.767 5.851 1.00 0.00 H new ATOM 0 HD13 LEU A 25 33.288 4.679 7.126 1.00 0.00 H new ATOM 0 HD21 LEU A 25 30.838 5.469 5.424 1.00 0.00 H new ATOM 0 HD22 LEU A 25 31.737 6.563 6.502 1.00 0.00 H new ATOM 0 HD23 LEU A 25 31.509 6.990 4.790 1.00 0.00 H new