USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 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) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 41.963 32.723 7.967 1.00 0.00 N ATOM 125 CA GLY A 9 41.276 33.854 8.635 1.00 0.00 C ATOM 126 C GLY A 9 42.203 35.070 8.756 1.00 0.00 C ATOM 127 O GLY A 9 43.119 35.080 9.581 1.00 0.00 O ATOM 0 HA2 GLY A 9 40.385 34.127 8.070 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.943 33.547 9.626 1.00 0.00 H new ATOM 131 N TYR A 10 41.967 36.095 7.928 1.00 0.00 N ATOM 132 CA TYR A 10 42.784 37.337 7.943 1.00 0.00 C ATOM 133 C TYR A 10 42.118 38.387 8.881 1.00 0.00 C ATOM 134 O TYR A 10 41.054 38.933 8.570 1.00 0.00 O ATOM 135 CB TYR A 10 42.967 37.867 6.494 1.00 0.00 C ATOM 136 CG TYR A 10 43.896 37.023 5.599 1.00 0.00 C ATOM 137 CD1 TYR A 10 43.382 35.977 4.825 1.00 0.00 C ATOM 138 CD2 TYR A 10 45.262 37.309 5.539 1.00 0.00 C ATOM 139 CE1 TYR A 10 44.224 35.234 3.999 1.00 0.00 C ATOM 140 CE2 TYR A 10 46.102 36.576 4.704 1.00 0.00 C ATOM 141 CZ TYR A 10 45.582 35.537 3.936 1.00 0.00 C ATOM 142 OH TYR A 10 46.407 34.819 3.113 1.00 0.00 O ATOM 0 H TYR A 10 41.219 36.099 7.235 1.00 0.00 H new ATOM 0 HA TYR A 10 43.779 37.129 8.337 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.987 37.927 6.020 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.360 38.883 6.543 1.00 0.00 H new ATOM 0 HD1 TYR A 10 42.328 35.744 4.868 1.00 0.00 H new ATOM 0 HD2 TYR A 10 45.670 38.105 6.145 1.00 0.00 H new ATOM 0 HE1 TYR A 10 43.823 34.424 3.408 1.00 0.00 H new ATOM 0 HE2 TYR A 10 47.154 36.813 4.652 1.00 0.00 H new ATOM 0 HH TYR A 10 47.322 35.161 3.188 1.00 0.00 H new ATOM 152 N GLU A 11 42.762 38.658 10.027 1.00 0.00 N ATOM 153 CA GLU A 11 42.291 39.676 11.006 1.00 0.00 C ATOM 154 C GLU A 11 43.507 40.538 11.468 1.00 0.00 C ATOM 155 O GLU A 11 44.223 40.217 12.421 1.00 0.00 O ATOM 156 CB GLU A 11 41.421 39.047 12.132 1.00 0.00 C ATOM 157 CG GLU A 11 42.058 38.010 13.093 1.00 0.00 C ATOM 158 CD GLU A 11 41.087 37.507 14.150 1.00 0.00 C ATOM 159 OE1 GLU A 11 40.945 38.168 15.200 1.00 0.00 O ATOM 160 OE2 GLU A 11 40.469 36.443 13.936 1.00 0.00 O ATOM 0 H GLU A 11 43.621 38.185 10.309 1.00 0.00 H new ATOM 0 HA GLU A 11 41.595 40.371 10.536 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.033 39.863 12.741 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.564 38.570 11.656 1.00 0.00 H new ATOM 0 HG2 GLU A 11 42.426 37.164 12.513 1.00 0.00 H new ATOM 0 HG3 GLU A 11 42.921 38.460 13.584 1.00 0.00 H new ATOM 167 N VAL A 12 43.762 41.634 10.734 1.00 0.00 N ATOM 168 CA VAL A 12 44.857 42.598 11.046 1.00 0.00 C ATOM 169 C VAL A 12 44.174 44.001 11.014 1.00 0.00 C ATOM 170 O VAL A 12 43.876 44.531 9.938 1.00 0.00 O ATOM 171 CB VAL A 12 46.075 42.458 10.062 1.00 0.00 C ATOM 172 CG1 VAL A 12 47.206 43.479 10.344 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.733 41.056 10.065 1.00 0.00 C ATOM 0 H VAL A 12 43.222 41.886 9.906 1.00 0.00 H new ATOM 0 HA VAL A 12 45.309 42.412 12.020 1.00 0.00 H new ATOM 0 HB VAL A 12 45.619 42.647 9.090 1.00 0.00 H new ATOM 0 HG11 VAL A 12 48.017 43.330 9.631 1.00 0.00 H new ATOM 0 HG12 VAL A 12 46.816 44.492 10.243 1.00 0.00 H new ATOM 0 HG13 VAL A 12 47.582 43.335 11.357 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.564 41.043 9.360 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.102 40.829 11.065 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.997 40.308 9.772 1.00 0.00 H new ATOM 183 N HIS A 13 43.909 44.590 12.193 1.00 0.00 N ATOM 184 CA HIS A 13 43.215 45.911 12.295 1.00 0.00 C ATOM 185 C HIS A 13 44.188 47.123 12.123 1.00 0.00 C ATOM 186 O HIS A 13 43.985 47.939 11.221 1.00 0.00 O ATOM 187 CB HIS A 13 42.381 45.981 13.608 1.00 0.00 C ATOM 188 CG HIS A 13 41.117 45.118 13.624 1.00 0.00 C ATOM 189 ND1 HIS A 13 39.884 45.562 13.164 1.00 0.00 N ATOM 190 CD2 HIS A 13 41.025 43.799 14.104 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.140 44.436 13.413 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.730 43.333 13.972 1.00 0.00 N ATOM 0 H HIS A 13 44.159 44.183 13.094 1.00 0.00 H new ATOM 0 HA HIS A 13 42.522 45.991 11.458 1.00 0.00 H new ATOM 0 HB2 HIS A 13 43.017 45.680 14.440 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.096 47.018 13.783 1.00 0.00 H new ATOM 0 HD2 HIS A 13 41.847 43.232 14.516 1.00 0.00 H new ATOM 0 HE1 HIS A 13 38.088 44.419 13.168 1.00 0.00 H new ATOM 0 HE2 HIS A 13 39.329 42.428 14.220 1.00 0.00 H new ATOM 200 N HIS A 14 45.238 47.238 12.960 1.00 0.00 N ATOM 201 CA HIS A 14 46.301 48.266 12.783 1.00 0.00 C ATOM 202 C HIS A 14 47.493 47.639 11.997 1.00 0.00 C ATOM 203 O HIS A 14 48.212 46.771 12.506 1.00 0.00 O ATOM 204 CB HIS A 14 46.754 48.824 14.159 1.00 0.00 C ATOM 205 CG HIS A 14 45.722 49.696 14.874 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.603 51.066 14.680 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.763 49.236 15.791 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.550 51.313 15.524 1.00 0.00 C ATOM 209 NE2 HIS A 14 43.980 50.286 16.231 1.00 0.00 N ATOM 0 H HIS A 14 45.379 46.633 13.769 1.00 0.00 H new ATOM 0 HA HIS A 14 45.909 49.105 12.209 1.00 0.00 H new ATOM 0 HB2 HIS A 14 47.011 47.986 14.807 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.664 49.407 14.016 1.00 0.00 H new ATOM 0 HD2 HIS A 14 44.653 48.209 16.107 1.00 0.00 H new ATOM 0 HE1 HIS A 14 44.170 52.318 15.632 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.202 50.295 16.891 1.00 0.00 H new ATOM 217 N GLN A 15 47.697 48.089 10.750 1.00 0.00 N ATOM 218 CA GLN A 15 48.798 47.596 9.882 1.00 0.00 C ATOM 219 C GLN A 15 50.042 48.528 10.041 1.00 0.00 C ATOM 220 O GLN A 15 50.159 49.561 9.375 1.00 0.00 O ATOM 221 CB GLN A 15 48.213 47.494 8.446 1.00 0.00 C ATOM 222 CG GLN A 15 49.120 46.808 7.393 1.00 0.00 C ATOM 223 CD GLN A 15 48.482 46.764 6.000 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.504 47.722 5.236 1.00 0.00 O ATOM 225 NE2 GLN A 15 47.879 45.665 5.626 1.00 0.00 N ATOM 0 H GLN A 15 47.113 48.800 10.309 1.00 0.00 H new ATOM 0 HA GLN A 15 49.166 46.607 10.155 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.271 46.948 8.496 1.00 0.00 H new ATOM 0 HB3 GLN A 15 47.981 48.500 8.097 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.070 47.340 7.336 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.343 45.792 7.718 1.00 0.00 H new ATOM 0 HE21 GLN A 15 47.853 44.860 6.251 1.00 0.00 H new ATOM 0 HE22 GLN A 15 47.435 45.613 4.709 1.00 0.00 H new ATOM 234 N LYS A 16 50.976 48.155 10.939 1.00 0.00 N ATOM 235 CA LYS A 16 52.255 48.902 11.134 1.00 0.00 C ATOM 236 C LYS A 16 53.374 48.277 10.227 1.00 0.00 C ATOM 237 O LYS A 16 54.248 47.530 10.673 1.00 0.00 O ATOM 238 CB LYS A 16 52.538 48.946 12.665 1.00 0.00 C ATOM 239 CG LYS A 16 53.666 49.910 13.113 1.00 0.00 C ATOM 240 CD LYS A 16 53.899 49.870 14.644 1.00 0.00 C ATOM 241 CE LYS A 16 55.046 50.764 15.166 1.00 0.00 C ATOM 242 NZ LYS A 16 54.640 52.194 15.277 1.00 0.00 N ATOM 0 H LYS A 16 50.877 47.341 11.546 1.00 0.00 H new ATOM 0 HA LYS A 16 52.209 49.940 10.806 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.619 49.229 13.178 1.00 0.00 H new ATOM 0 HB3 LYS A 16 52.792 47.940 12.998 1.00 0.00 H new ATOM 0 HG2 LYS A 16 54.591 49.647 12.600 1.00 0.00 H new ATOM 0 HG3 LYS A 16 53.413 50.927 12.813 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.976 50.166 15.142 1.00 0.00 H new ATOM 0 HD3 LYS A 16 54.103 48.840 14.936 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.370 50.403 16.142 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.902 50.682 14.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.441 52.756 15.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.356 52.548 14.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 53.840 52.278 15.936 1.00 0.00 H new ATOM 256 N LEU A 17 53.279 48.587 8.926 1.00 0.00 N ATOM 257 CA LEU A 17 54.125 48.029 7.834 1.00 0.00 C ATOM 258 C LEU A 17 53.772 48.894 6.584 1.00 0.00 C ATOM 259 O LEU A 17 52.592 49.083 6.257 1.00 0.00 O ATOM 260 CB LEU A 17 53.856 46.514 7.548 1.00 0.00 C ATOM 261 CG LEU A 17 54.781 45.820 6.500 1.00 0.00 C ATOM 262 CD1 LEU A 17 56.174 45.482 7.063 1.00 0.00 C ATOM 263 CD2 LEU A 17 54.142 44.529 5.957 1.00 0.00 C ATOM 0 H LEU A 17 52.590 49.256 8.582 1.00 0.00 H new ATOM 0 HA LEU A 17 55.179 48.072 8.108 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.941 45.970 8.489 1.00 0.00 H new ATOM 0 HB3 LEU A 17 52.824 46.410 7.212 1.00 0.00 H new ATOM 0 HG LEU A 17 54.903 46.543 5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 17 56.772 45.001 6.289 1.00 0.00 H new ATOM 0 HD12 LEU A 17 56.668 46.398 7.387 1.00 0.00 H new ATOM 0 HD13 LEU A 17 56.069 44.807 7.912 1.00 0.00 H new ATOM 0 HD21 LEU A 17 54.811 44.070 5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.969 43.835 6.779 1.00 0.00 H new ATOM 0 HD23 LEU A 17 53.193 44.767 5.477 1.00 0.00 H new ATOM 275 N VAL A 18 54.781 49.395 5.850 1.00 0.00 N ATOM 276 CA VAL A 18 54.534 50.167 4.592 1.00 0.00 C ATOM 277 C VAL A 18 54.247 49.134 3.446 1.00 0.00 C ATOM 278 O VAL A 18 55.169 48.557 2.859 1.00 0.00 O ATOM 279 CB VAL A 18 55.685 51.188 4.279 1.00 0.00 C ATOM 280 CG1 VAL A 18 55.324 52.121 3.098 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.087 52.110 5.459 1.00 0.00 C ATOM 0 H VAL A 18 55.766 49.288 6.091 1.00 0.00 H new ATOM 0 HA VAL A 18 53.659 50.808 4.701 1.00 0.00 H new ATOM 0 HB VAL A 18 56.527 50.537 4.044 1.00 0.00 H new ATOM 0 HG11 VAL A 18 56.147 52.811 2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 18 55.146 51.524 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.424 52.686 3.342 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.888 52.778 5.142 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.225 52.700 5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 18 56.431 51.501 6.295 1.00 0.00 H new ATOM 291 N PHE A 19 52.953 48.869 3.181 1.00 0.00 N ATOM 292 CA PHE A 19 52.517 47.811 2.230 1.00 0.00 C ATOM 293 C PHE A 19 52.724 48.238 0.739 1.00 0.00 C ATOM 294 O PHE A 19 52.433 49.373 0.347 1.00 0.00 O ATOM 295 CB PHE A 19 51.029 47.473 2.553 1.00 0.00 C ATOM 296 CG PHE A 19 50.485 46.177 1.916 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.592 44.956 2.592 1.00 0.00 C ATOM 298 CD2 PHE A 19 49.885 46.207 0.651 1.00 0.00 C ATOM 299 CE1 PHE A 19 50.117 43.784 2.005 1.00 0.00 C ATOM 300 CE2 PHE A 19 49.412 45.034 0.067 1.00 0.00 C ATOM 301 CZ PHE A 19 49.526 43.824 0.746 1.00 0.00 C ATOM 0 H PHE A 19 52.180 49.375 3.614 1.00 0.00 H new ATOM 0 HA PHE A 19 53.131 46.919 2.354 1.00 0.00 H new ATOM 0 HB2 PHE A 19 50.919 47.399 3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 19 50.407 48.306 2.226 1.00 0.00 H new ATOM 0 HD1 PHE A 19 51.044 44.922 3.572 1.00 0.00 H new ATOM 0 HD2 PHE A 19 49.788 47.145 0.125 1.00 0.00 H new ATOM 0 HE1 PHE A 19 50.208 42.844 2.528 1.00 0.00 H new ATOM 0 HE2 PHE A 19 48.957 45.063 -0.912 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.155 42.915 0.295 1.00 0.00 H new ATOM 311 N PHE A 20 53.191 47.299 -0.098 1.00 0.00 N ATOM 312 CA PHE A 20 53.349 47.537 -1.559 1.00 0.00 C ATOM 313 C PHE A 20 52.015 47.222 -2.304 1.00 0.00 C ATOM 314 O PHE A 20 51.546 46.079 -2.319 1.00 0.00 O ATOM 315 CB PHE A 20 54.526 46.689 -2.118 1.00 0.00 C ATOM 316 CG PHE A 20 55.932 47.147 -1.689 1.00 0.00 C ATOM 317 CD1 PHE A 20 56.627 48.101 -2.441 1.00 0.00 C ATOM 318 CD2 PHE A 20 56.526 46.615 -0.539 1.00 0.00 C ATOM 319 CE1 PHE A 20 57.898 48.516 -2.048 1.00 0.00 C ATOM 320 CE2 PHE A 20 57.795 47.033 -0.146 1.00 0.00 C ATOM 321 CZ PHE A 20 58.481 47.981 -0.901 1.00 0.00 C ATOM 0 H PHE A 20 53.468 46.365 0.203 1.00 0.00 H new ATOM 0 HA PHE A 20 53.585 48.588 -1.726 1.00 0.00 H new ATOM 0 HB2 PHE A 20 54.388 45.655 -1.804 1.00 0.00 H new ATOM 0 HB3 PHE A 20 54.475 46.701 -3.207 1.00 0.00 H new ATOM 0 HD1 PHE A 20 56.176 48.517 -3.330 1.00 0.00 H new ATOM 0 HD2 PHE A 20 55.998 45.877 0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 20 58.431 49.252 -2.632 1.00 0.00 H new ATOM 0 HE2 PHE A 20 58.247 46.622 0.744 1.00 0.00 H new ATOM 0 HZ PHE A 20 59.466 48.302 -0.597 1.00 0.00 H new ATOM 331 N ALA A 21 51.416 48.245 -2.932 1.00 0.00 N ATOM 332 CA ALA A 21 50.190 48.080 -3.755 1.00 0.00 C ATOM 333 C ALA A 21 50.427 47.358 -5.125 1.00 0.00 C ATOM 334 O ALA A 21 51.521 47.427 -5.700 1.00 0.00 O ATOM 335 CB ALA A 21 49.637 49.509 -3.938 1.00 0.00 C ATOM 0 H ALA A 21 51.758 49.205 -2.890 1.00 0.00 H new ATOM 0 HA ALA A 21 49.483 47.420 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 21 48.728 49.473 -4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 21 49.412 49.940 -2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 21 50.381 50.125 -4.443 1.00 0.00 H new ATOM 341 N GLU A 22 49.389 46.681 -5.658 1.00 0.00 N ATOM 342 CA GLU A 22 49.469 45.980 -6.977 1.00 0.00 C ATOM 343 C GLU A 22 49.498 46.981 -8.189 1.00 0.00 C ATOM 344 O GLU A 22 48.472 47.349 -8.767 1.00 0.00 O ATOM 345 CB GLU A 22 48.313 44.947 -7.096 1.00 0.00 C ATOM 346 CG GLU A 22 48.431 43.666 -6.229 1.00 0.00 C ATOM 347 CD GLU A 22 47.265 42.706 -6.410 1.00 0.00 C ATOM 348 OE1 GLU A 22 47.315 41.869 -7.336 1.00 0.00 O ATOM 349 OE2 GLU A 22 46.300 42.780 -5.620 1.00 0.00 O ATOM 0 H GLU A 22 48.480 46.599 -5.202 1.00 0.00 H new ATOM 0 HA GLU A 22 50.417 45.443 -7.019 1.00 0.00 H new ATOM 0 HB2 GLU A 22 47.381 45.449 -6.837 1.00 0.00 H new ATOM 0 HB3 GLU A 22 48.233 44.645 -8.140 1.00 0.00 H new ATOM 0 HG2 GLU A 22 49.359 43.151 -6.479 1.00 0.00 H new ATOM 0 HG3 GLU A 22 48.498 43.951 -5.179 1.00 0.00 H new