USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= 0.0436 (180deg=-0.385) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 40.263 34.364 7.987 1.00 0.00 N ATOM 125 CA GLY A 9 41.658 34.200 7.507 1.00 0.00 C ATOM 126 C GLY A 9 42.631 35.151 8.217 1.00 0.00 C ATOM 127 O GLY A 9 43.207 34.799 9.247 1.00 0.00 O ATOM 0 HA2 GLY A 9 41.977 33.170 7.668 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.694 34.381 6.433 1.00 0.00 H new ATOM 131 N TYR A 10 42.798 36.359 7.663 1.00 0.00 N ATOM 132 CA TYR A 10 43.644 37.417 8.279 1.00 0.00 C ATOM 133 C TYR A 10 42.766 38.366 9.150 1.00 0.00 C ATOM 134 O TYR A 10 41.852 39.027 8.646 1.00 0.00 O ATOM 135 CB TYR A 10 44.383 38.217 7.171 1.00 0.00 C ATOM 136 CG TYR A 10 45.498 37.460 6.431 1.00 0.00 C ATOM 137 CD1 TYR A 10 46.808 37.468 6.922 1.00 0.00 C ATOM 138 CD2 TYR A 10 45.205 36.740 5.267 1.00 0.00 C ATOM 139 CE1 TYR A 10 47.809 36.760 6.260 1.00 0.00 C ATOM 140 CE2 TYR A 10 46.207 36.029 4.610 1.00 0.00 C ATOM 141 CZ TYR A 10 47.508 36.041 5.107 1.00 0.00 C ATOM 142 OH TYR A 10 48.494 35.340 4.468 1.00 0.00 O ATOM 0 H TYR A 10 42.361 36.639 6.785 1.00 0.00 H new ATOM 0 HA TYR A 10 44.388 36.949 8.924 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.648 38.551 6.438 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.814 39.112 7.621 1.00 0.00 H new ATOM 0 HD1 TYR A 10 47.044 38.025 7.817 1.00 0.00 H new ATOM 0 HD2 TYR A 10 44.198 36.736 4.877 1.00 0.00 H new ATOM 0 HE1 TYR A 10 48.819 36.769 6.642 1.00 0.00 H new ATOM 0 HE2 TYR A 10 45.975 35.469 3.716 1.00 0.00 H new ATOM 0 HH TYR A 10 48.119 34.892 3.681 1.00 0.00 H new ATOM 152 N GLU A 11 43.077 38.439 10.452 1.00 0.00 N ATOM 153 CA GLU A 11 42.367 39.326 11.412 1.00 0.00 C ATOM 154 C GLU A 11 43.417 40.288 12.057 1.00 0.00 C ATOM 155 O GLU A 11 43.995 40.008 13.111 1.00 0.00 O ATOM 156 CB GLU A 11 41.594 38.401 12.392 1.00 0.00 C ATOM 157 CG GLU A 11 40.593 39.112 13.336 1.00 0.00 C ATOM 158 CD GLU A 11 39.879 38.151 14.275 1.00 0.00 C ATOM 159 OE1 GLU A 11 38.809 37.629 13.898 1.00 0.00 O ATOM 160 OE2 GLU A 11 40.380 37.925 15.396 1.00 0.00 O ATOM 0 H GLU A 11 43.824 37.890 10.878 1.00 0.00 H new ATOM 0 HA GLU A 11 41.625 39.983 10.958 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.050 37.658 11.809 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.319 37.861 13.001 1.00 0.00 H new ATOM 0 HG2 GLU A 11 41.125 39.859 13.925 1.00 0.00 H new ATOM 0 HG3 GLU A 11 39.853 39.645 12.738 1.00 0.00 H new ATOM 167 N VAL A 12 43.686 41.418 11.378 1.00 0.00 N ATOM 168 CA VAL A 12 44.638 42.466 11.859 1.00 0.00 C ATOM 169 C VAL A 12 44.031 43.858 11.489 1.00 0.00 C ATOM 170 O VAL A 12 43.894 44.196 10.309 1.00 0.00 O ATOM 171 CB VAL A 12 46.129 42.307 11.374 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.869 41.135 12.057 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.356 42.201 9.847 1.00 0.00 C ATOM 0 H VAL A 12 43.256 41.641 10.480 1.00 0.00 H new ATOM 0 HA VAL A 12 44.736 42.355 12.939 1.00 0.00 H new ATOM 0 HB VAL A 12 46.551 43.262 11.686 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.890 41.080 11.679 1.00 0.00 H new ATOM 0 HG12 VAL A 12 46.889 41.296 13.135 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.351 40.201 11.839 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.422 42.095 9.644 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.825 41.331 9.460 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.981 43.101 9.360 1.00 0.00 H new ATOM 183 N HIS A 13 43.655 44.669 12.495 1.00 0.00 N ATOM 184 CA HIS A 13 43.026 46.004 12.258 1.00 0.00 C ATOM 185 C HIS A 13 44.052 47.133 11.896 1.00 0.00 C ATOM 186 O HIS A 13 43.899 47.782 10.858 1.00 0.00 O ATOM 187 CB HIS A 13 42.109 46.311 13.476 1.00 0.00 C ATOM 188 CG HIS A 13 41.152 47.488 13.282 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.428 48.780 13.707 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.888 47.422 12.668 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.275 49.397 13.288 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.295 48.671 12.664 1.00 0.00 N ATOM 0 H HIS A 13 43.771 44.434 13.481 1.00 0.00 H new ATOM 0 HA HIS A 13 42.411 45.973 11.358 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.524 45.420 13.705 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.737 46.512 14.344 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.445 46.526 12.259 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.141 50.456 13.451 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.389 48.967 12.301 1.00 0.00 H new ATOM 200 N HIS A 14 45.089 47.363 12.725 1.00 0.00 N ATOM 201 CA HIS A 14 46.141 48.377 12.439 1.00 0.00 C ATOM 202 C HIS A 14 47.290 47.773 11.570 1.00 0.00 C ATOM 203 O HIS A 14 47.925 46.773 11.938 1.00 0.00 O ATOM 204 CB HIS A 14 46.724 48.940 13.762 1.00 0.00 C ATOM 205 CG HIS A 14 45.790 49.831 14.572 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.683 51.201 14.380 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.952 49.400 15.612 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.749 51.478 15.347 1.00 0.00 C ATOM 209 NE2 HIS A 14 44.260 50.472 16.138 1.00 0.00 N ATOM 0 H HIS A 14 45.227 46.862 13.603 1.00 0.00 H new ATOM 0 HA HIS A 14 45.676 49.187 11.877 1.00 0.00 H new ATOM 0 HB2 HIS A 14 47.030 48.102 14.388 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.625 49.508 13.528 1.00 0.00 H new ATOM 0 HD2 HIS A 14 44.862 48.379 15.951 1.00 0.00 H new ATOM 0 HE1 HIS A 14 44.399 52.490 15.484 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.580 50.506 16.897 1.00 0.00 H new ATOM 217 N GLN A 15 47.595 48.445 10.448 1.00 0.00 N ATOM 218 CA GLN A 15 48.681 48.035 9.522 1.00 0.00 C ATOM 219 C GLN A 15 50.037 48.663 9.979 1.00 0.00 C ATOM 220 O GLN A 15 50.364 49.804 9.639 1.00 0.00 O ATOM 221 CB GLN A 15 48.208 48.435 8.096 1.00 0.00 C ATOM 222 CG GLN A 15 49.092 47.939 6.921 1.00 0.00 C ATOM 223 CD GLN A 15 48.518 48.211 5.520 1.00 0.00 C ATOM 224 OE1 GLN A 15 47.455 48.787 5.312 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.208 47.787 4.494 1.00 0.00 N ATOM 0 H GLN A 15 47.101 49.287 10.151 1.00 0.00 H new ATOM 0 HA GLN A 15 48.874 46.962 9.523 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.197 48.054 7.950 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.149 49.522 8.046 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.070 48.414 6.996 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.249 46.866 7.031 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.095 47.305 4.640 1.00 0.00 H new ATOM 0 HE22 GLN A 15 48.859 47.938 3.547 1.00 0.00 H new ATOM 234 N LYS A 16 50.832 47.902 10.758 1.00 0.00 N ATOM 235 CA LYS A 16 52.203 48.333 11.171 1.00 0.00 C ATOM 236 C LYS A 16 53.261 47.802 10.137 1.00 0.00 C ATOM 237 O LYS A 16 54.059 46.904 10.416 1.00 0.00 O ATOM 238 CB LYS A 16 52.476 47.910 12.649 1.00 0.00 C ATOM 239 CG LYS A 16 51.781 48.718 13.784 1.00 0.00 C ATOM 240 CD LYS A 16 50.297 48.411 14.107 1.00 0.00 C ATOM 241 CE LYS A 16 50.002 47.193 15.010 1.00 0.00 C ATOM 242 NZ LYS A 16 50.048 45.918 14.246 1.00 0.00 N ATOM 0 H LYS A 16 50.559 46.988 11.118 1.00 0.00 H new ATOM 0 HA LYS A 16 52.286 49.420 11.156 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.183 46.865 12.756 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.552 47.958 12.816 1.00 0.00 H new ATOM 0 HG2 LYS A 16 52.357 48.569 14.697 1.00 0.00 H new ATOM 0 HG3 LYS A 16 51.853 49.776 13.530 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.866 49.293 14.580 1.00 0.00 H new ATOM 0 HD3 LYS A 16 49.770 48.266 13.164 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.729 47.157 15.822 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.019 47.308 15.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.545 45.178 14.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.593 46.051 13.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 51.038 45.632 14.107 1.00 0.00 H new ATOM 256 N LEU A 17 53.218 48.375 8.922 1.00 0.00 N ATOM 257 CA LEU A 17 54.062 47.988 7.757 1.00 0.00 C ATOM 258 C LEU A 17 53.910 49.164 6.746 1.00 0.00 C ATOM 259 O LEU A 17 52.791 49.506 6.342 1.00 0.00 O ATOM 260 CB LEU A 17 53.633 46.613 7.142 1.00 0.00 C ATOM 261 CG LEU A 17 54.600 45.950 6.113 1.00 0.00 C ATOM 262 CD1 LEU A 17 54.336 44.436 6.007 1.00 0.00 C ATOM 263 CD2 LEU A 17 54.503 46.530 4.688 1.00 0.00 C ATOM 0 H LEU A 17 52.581 49.142 8.708 1.00 0.00 H new ATOM 0 HA LEU A 17 55.102 47.837 8.045 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.482 45.911 7.962 1.00 0.00 H new ATOM 0 HB3 LEU A 17 52.667 46.749 6.656 1.00 0.00 H new ATOM 0 HG LEU A 17 55.596 46.162 6.502 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.023 43.997 5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.489 43.971 6.981 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.309 44.268 5.682 1.00 0.00 H new ATOM 0 HD21 LEU A 17 55.208 46.014 4.036 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.491 46.394 4.308 1.00 0.00 H new ATOM 0 HD23 LEU A 17 54.742 47.593 4.711 1.00 0.00 H new ATOM 275 N VAL A 18 55.026 49.782 6.317 1.00 0.00 N ATOM 276 CA VAL A 18 54.994 50.891 5.315 1.00 0.00 C ATOM 277 C VAL A 18 54.592 50.369 3.888 1.00 0.00 C ATOM 278 O VAL A 18 55.356 49.648 3.237 1.00 0.00 O ATOM 279 CB VAL A 18 56.322 51.724 5.402 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.608 51.027 4.893 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.204 53.100 4.712 1.00 0.00 C ATOM 0 H VAL A 18 55.963 49.541 6.640 1.00 0.00 H new ATOM 0 HA VAL A 18 54.199 51.598 5.552 1.00 0.00 H new ATOM 0 HB VAL A 18 56.441 51.840 6.479 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.456 51.702 5.005 1.00 0.00 H new ATOM 0 HG12 VAL A 18 57.785 50.122 5.474 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.488 50.766 3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 18 57.150 53.634 4.802 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.965 52.959 3.658 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.413 53.679 5.189 1.00 0.00 H new ATOM 291 N PHE A 19 53.369 50.698 3.421 1.00 0.00 N ATOM 292 CA PHE A 19 52.851 50.213 2.111 1.00 0.00 C ATOM 293 C PHE A 19 53.574 50.938 0.933 1.00 0.00 C ATOM 294 O PHE A 19 53.448 52.156 0.766 1.00 0.00 O ATOM 295 CB PHE A 19 51.306 50.398 2.068 1.00 0.00 C ATOM 296 CG PHE A 19 50.593 49.671 0.907 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.153 48.352 1.065 1.00 0.00 C ATOM 298 CD2 PHE A 19 50.376 50.320 -0.315 1.00 0.00 C ATOM 299 CE1 PHE A 19 49.492 47.698 0.027 1.00 0.00 C ATOM 300 CE2 PHE A 19 49.726 49.661 -1.357 1.00 0.00 C ATOM 301 CZ PHE A 19 49.281 48.353 -1.184 1.00 0.00 C ATOM 0 H PHE A 19 52.717 51.297 3.927 1.00 0.00 H new ATOM 0 HA PHE A 19 53.063 49.150 1.998 1.00 0.00 H new ATOM 0 HB2 PHE A 19 50.887 50.045 3.010 1.00 0.00 H new ATOM 0 HB3 PHE A 19 51.085 51.463 2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 19 50.327 47.837 1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 19 50.714 51.337 -0.451 1.00 0.00 H new ATOM 0 HE1 PHE A 19 49.144 46.685 0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 19 49.567 50.165 -2.299 1.00 0.00 H new ATOM 0 HZ PHE A 19 48.772 47.846 -1.990 1.00 0.00 H new ATOM 311 N PHE A 20 54.329 50.179 0.122 1.00 0.00 N ATOM 312 CA PHE A 20 55.046 50.743 -1.047 1.00 0.00 C ATOM 313 C PHE A 20 54.117 50.700 -2.298 1.00 0.00 C ATOM 314 O PHE A 20 53.753 49.625 -2.785 1.00 0.00 O ATOM 315 CB PHE A 20 56.379 49.967 -1.244 1.00 0.00 C ATOM 316 CG PHE A 20 57.409 50.690 -2.132 1.00 0.00 C ATOM 317 CD1 PHE A 20 57.424 50.492 -3.518 1.00 0.00 C ATOM 318 CD2 PHE A 20 58.342 51.561 -1.556 1.00 0.00 C ATOM 319 CE1 PHE A 20 58.358 51.154 -4.314 1.00 0.00 C ATOM 320 CE2 PHE A 20 59.277 52.218 -2.353 1.00 0.00 C ATOM 321 CZ PHE A 20 59.285 52.014 -3.731 1.00 0.00 C ATOM 0 H PHE A 20 54.462 49.176 0.249 1.00 0.00 H new ATOM 0 HA PHE A 20 55.303 51.790 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 20 56.826 49.782 -0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 20 56.158 48.994 -1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 20 56.708 49.823 -3.973 1.00 0.00 H new ATOM 0 HD2 PHE A 20 58.337 51.724 -0.488 1.00 0.00 H new ATOM 0 HE1 PHE A 20 58.362 51.000 -5.383 1.00 0.00 H new ATOM 0 HE2 PHE A 20 59.996 52.886 -1.902 1.00 0.00 H new ATOM 0 HZ PHE A 20 60.011 52.523 -4.348 1.00 0.00 H new ATOM 331 N ALA A 21 53.765 51.879 -2.833 1.00 0.00 N ATOM 332 CA ALA A 21 53.089 51.980 -4.149 1.00 0.00 C ATOM 333 C ALA A 21 54.060 51.643 -5.326 1.00 0.00 C ATOM 334 O ALA A 21 55.168 52.188 -5.393 1.00 0.00 O ATOM 335 CB ALA A 21 52.533 53.414 -4.243 1.00 0.00 C ATOM 0 H ALA A 21 53.934 52.778 -2.381 1.00 0.00 H new ATOM 0 HA ALA A 21 52.282 51.252 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.023 53.544 -5.197 1.00 0.00 H new ATOM 0 HB2 ALA A 21 51.829 53.585 -3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 21 53.353 54.128 -4.170 1.00 0.00 H new ATOM 341 N GLU A 22 53.653 50.738 -6.240 1.00 0.00 N ATOM 342 CA GLU A 22 54.514 50.294 -7.379 1.00 0.00 C ATOM 343 C GLU A 22 54.658 51.386 -8.501 1.00 0.00 C ATOM 344 O GLU A 22 54.021 51.350 -9.558 1.00 0.00 O ATOM 345 CB GLU A 22 53.993 48.933 -7.923 1.00 0.00 C ATOM 346 CG GLU A 22 54.246 47.685 -7.036 1.00 0.00 C ATOM 347 CD GLU A 22 53.694 46.397 -7.631 1.00 0.00 C ATOM 348 OE1 GLU A 22 52.470 46.169 -7.540 1.00 0.00 O ATOM 349 OE2 GLU A 22 54.486 45.603 -8.181 1.00 0.00 O ATOM 0 H GLU A 22 52.735 50.295 -6.220 1.00 0.00 H new ATOM 0 HA GLU A 22 55.528 50.150 -7.006 1.00 0.00 H new ATOM 0 HB2 GLU A 22 52.919 49.021 -8.088 1.00 0.00 H new ATOM 0 HB3 GLU A 22 54.452 48.757 -8.896 1.00 0.00 H new ATOM 0 HG2 GLU A 22 55.319 47.573 -6.878 1.00 0.00 H new ATOM 0 HG3 GLU A 22 53.795 47.847 -6.057 1.00 0.00 H new