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 41.052 33.309 9.114 1.00 0.00 N ATOM 125 CA GLY A 9 41.183 33.966 7.793 1.00 0.00 C ATOM 126 C GLY A 9 42.259 35.059 7.839 1.00 0.00 C ATOM 127 O GLY A 9 43.450 34.765 7.720 1.00 0.00 O ATOM 0 HA2 GLY A 9 41.441 33.225 7.036 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.227 34.401 7.500 1.00 0.00 H new ATOM 131 N TYR A 10 41.826 36.312 8.021 1.00 0.00 N ATOM 132 CA TYR A 10 42.745 37.473 8.176 1.00 0.00 C ATOM 133 C TYR A 10 42.174 38.387 9.299 1.00 0.00 C ATOM 134 O TYR A 10 41.110 38.992 9.133 1.00 0.00 O ATOM 135 CB TYR A 10 42.878 38.255 6.839 1.00 0.00 C ATOM 136 CG TYR A 10 43.699 37.571 5.733 1.00 0.00 C ATOM 137 CD1 TYR A 10 45.081 37.763 5.650 1.00 0.00 C ATOM 138 CD2 TYR A 10 43.067 36.730 4.811 1.00 0.00 C ATOM 139 CE1 TYR A 10 45.822 37.117 4.662 1.00 0.00 C ATOM 140 CE2 TYR A 10 43.810 36.077 3.830 1.00 0.00 C ATOM 141 CZ TYR A 10 45.186 36.273 3.756 1.00 0.00 C ATOM 142 OH TYR A 10 45.919 35.632 2.794 1.00 0.00 O ATOM 0 H TYR A 10 40.838 36.561 8.066 1.00 0.00 H new ATOM 0 HA TYR A 10 43.743 37.128 8.446 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.877 38.448 6.453 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.330 39.224 7.052 1.00 0.00 H new ATOM 0 HD1 TYR A 10 45.577 38.415 6.354 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.998 36.586 4.860 1.00 0.00 H new ATOM 0 HE1 TYR A 10 46.889 37.271 4.599 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.319 35.420 3.128 1.00 0.00 H new ATOM 0 HH TYR A 10 45.325 35.080 2.244 1.00 0.00 H new ATOM 152 N GLU A 11 42.895 38.489 10.428 1.00 0.00 N ATOM 153 CA GLU A 11 42.487 39.347 11.576 1.00 0.00 C ATOM 154 C GLU A 11 43.685 40.285 11.931 1.00 0.00 C ATOM 155 O GLU A 11 44.546 39.964 12.757 1.00 0.00 O ATOM 156 CB GLU A 11 41.998 38.414 12.721 1.00 0.00 C ATOM 157 CG GLU A 11 41.322 39.113 13.932 1.00 0.00 C ATOM 158 CD GLU A 11 39.918 39.684 13.746 1.00 0.00 C ATOM 159 OE1 GLU A 11 39.716 40.546 12.865 1.00 0.00 O ATOM 160 OE2 GLU A 11 39.034 39.339 14.555 1.00 0.00 O ATOM 0 H GLU A 11 43.770 37.988 10.580 1.00 0.00 H new ATOM 0 HA GLU A 11 41.650 40.009 11.354 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.292 37.697 12.301 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.852 37.844 13.087 1.00 0.00 H new ATOM 0 HG2 GLU A 11 41.283 38.395 14.751 1.00 0.00 H new ATOM 0 HG3 GLU A 11 41.972 39.927 14.252 1.00 0.00 H new ATOM 167 N VAL A 12 43.761 41.440 11.246 1.00 0.00 N ATOM 168 CA VAL A 12 44.827 42.462 11.464 1.00 0.00 C ATOM 169 C VAL A 12 44.180 43.864 11.217 1.00 0.00 C ATOM 170 O VAL A 12 43.943 44.264 10.073 1.00 0.00 O ATOM 171 CB VAL A 12 46.141 42.142 10.659 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.039 42.197 9.118 1.00 0.00 C ATOM 173 CG2 VAL A 12 47.347 43.005 11.095 1.00 0.00 C ATOM 0 H VAL A 12 43.090 41.701 10.523 1.00 0.00 H new ATOM 0 HA VAL A 12 45.196 42.451 12.490 1.00 0.00 H new ATOM 0 HB VAL A 12 46.299 41.097 10.926 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.008 41.958 8.680 1.00 0.00 H new ATOM 0 HG12 VAL A 12 45.298 41.474 8.776 1.00 0.00 H new ATOM 0 HG13 VAL A 12 45.738 43.198 8.809 1.00 0.00 H new ATOM 0 HG21 VAL A 12 48.221 42.735 10.502 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.115 44.059 10.941 1.00 0.00 H new ATOM 0 HG23 VAL A 12 47.557 42.830 12.150 1.00 0.00 H new ATOM 183 N HIS A 13 43.855 44.600 12.296 1.00 0.00 N ATOM 184 CA HIS A 13 43.154 45.917 12.192 1.00 0.00 C ATOM 185 C HIS A 13 44.106 47.104 11.832 1.00 0.00 C ATOM 186 O HIS A 13 43.848 47.813 10.855 1.00 0.00 O ATOM 187 CB HIS A 13 42.322 46.189 13.479 1.00 0.00 C ATOM 188 CG HIS A 13 41.049 45.351 13.632 1.00 0.00 C ATOM 189 ND1 HIS A 13 40.983 44.177 14.369 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.797 45.659 13.069 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.661 43.859 14.160 1.00 0.00 C ATOM 192 NE2 HIS A 13 38.867 44.697 13.418 1.00 0.00 N ATOM 0 H HIS A 13 44.061 44.315 13.253 1.00 0.00 H new ATOM 0 HA HIS A 13 42.467 45.850 11.349 1.00 0.00 H new ATOM 0 HB2 HIS A 13 42.959 46.012 14.346 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.046 47.243 13.496 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.592 46.522 12.453 1.00 0.00 H new ATOM 0 HE1 HIS A 13 39.249 42.953 14.579 1.00 0.00 H new ATOM 0 HE2 HIS A 13 37.875 44.630 13.189 1.00 0.00 H new ATOM 200 N HIS A 14 45.188 47.327 12.601 1.00 0.00 N ATOM 201 CA HIS A 14 46.208 48.364 12.287 1.00 0.00 C ATOM 202 C HIS A 14 47.436 47.710 11.586 1.00 0.00 C ATOM 203 O HIS A 14 48.110 46.839 12.148 1.00 0.00 O ATOM 204 CB HIS A 14 46.643 49.106 13.580 1.00 0.00 C ATOM 205 CG HIS A 14 45.594 50.041 14.182 1.00 0.00 C ATOM 206 ND1 HIS A 14 44.721 49.662 15.191 1.00 0.00 N ATOM 207 CD2 HIS A 14 45.373 51.379 13.807 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.027 50.836 15.333 1.00 0.00 C ATOM 209 NE2 HIS A 14 44.352 51.923 14.564 1.00 0.00 N ATOM 0 H HIS A 14 45.386 46.802 13.453 1.00 0.00 H new ATOM 0 HA HIS A 14 45.770 49.095 11.608 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.917 48.364 14.330 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.540 49.686 13.362 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.921 51.905 13.039 1.00 0.00 H new ATOM 0 HE1 HIS A 14 43.224 50.904 16.051 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.955 52.863 14.553 1.00 0.00 H new ATOM 217 N GLN A 15 47.755 48.178 10.370 1.00 0.00 N ATOM 218 CA GLN A 15 48.933 47.697 9.602 1.00 0.00 C ATOM 219 C GLN A 15 50.165 48.612 9.913 1.00 0.00 C ATOM 220 O GLN A 15 50.400 49.621 9.241 1.00 0.00 O ATOM 221 CB GLN A 15 48.477 47.652 8.116 1.00 0.00 C ATOM 222 CG GLN A 15 49.443 46.948 7.132 1.00 0.00 C ATOM 223 CD GLN A 15 48.920 46.937 5.693 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.075 46.135 5.316 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.381 47.829 4.852 1.00 0.00 N ATOM 0 H GLN A 15 47.214 48.895 9.887 1.00 0.00 H new ATOM 0 HA GLN A 15 49.273 46.698 9.875 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.511 47.150 8.068 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.322 48.675 7.773 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.410 47.450 7.158 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.607 45.922 7.462 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.085 48.501 5.157 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.036 47.851 3.892 1.00 0.00 H new ATOM 234 N LYS A 16 50.942 48.263 10.958 1.00 0.00 N ATOM 235 CA LYS A 16 52.171 49.021 11.346 1.00 0.00 C ATOM 236 C LYS A 16 53.437 48.370 10.685 1.00 0.00 C ATOM 237 O LYS A 16 54.198 47.630 11.314 1.00 0.00 O ATOM 238 CB LYS A 16 52.248 49.124 12.901 1.00 0.00 C ATOM 239 CG LYS A 16 51.218 50.043 13.619 1.00 0.00 C ATOM 240 CD LYS A 16 51.563 51.555 13.592 1.00 0.00 C ATOM 241 CE LYS A 16 50.602 52.469 14.387 1.00 0.00 C ATOM 242 NZ LYS A 16 49.345 52.744 13.636 1.00 0.00 N ATOM 0 H LYS A 16 50.748 47.460 11.556 1.00 0.00 H new ATOM 0 HA LYS A 16 52.130 50.043 10.969 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.141 48.119 13.309 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.247 49.471 13.165 1.00 0.00 H new ATOM 0 HG2 LYS A 16 50.241 49.900 13.157 1.00 0.00 H new ATOM 0 HG3 LYS A 16 51.130 49.724 14.657 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.571 51.687 13.985 1.00 0.00 H new ATOM 0 HD3 LYS A 16 51.579 51.888 12.554 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.360 51.999 15.340 1.00 0.00 H new ATOM 0 HE3 LYS A 16 51.102 53.411 14.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.729 53.360 14.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.573 53.216 12.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.854 51.848 13.441 1.00 0.00 H new ATOM 256 N LEU A 17 53.628 48.662 9.388 1.00 0.00 N ATOM 257 CA LEU A 17 54.759 48.164 8.554 1.00 0.00 C ATOM 258 C LEU A 17 54.739 48.953 7.205 1.00 0.00 C ATOM 259 O LEU A 17 53.672 49.151 6.605 1.00 0.00 O ATOM 260 CB LEU A 17 54.841 46.613 8.328 1.00 0.00 C ATOM 261 CG LEU A 17 53.700 45.858 7.579 1.00 0.00 C ATOM 262 CD1 LEU A 17 54.202 44.519 7.001 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.496 45.557 8.487 1.00 0.00 C ATOM 0 H LEU A 17 52.990 49.265 8.868 1.00 0.00 H new ATOM 0 HA LEU A 17 55.670 48.353 9.121 1.00 0.00 H new ATOM 0 HB2 LEU A 17 55.766 46.416 7.786 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.942 46.150 9.310 1.00 0.00 H new ATOM 0 HG LEU A 17 53.384 46.526 6.777 1.00 0.00 H new ATOM 0 HD11 LEU A 17 53.384 44.016 6.485 1.00 0.00 H new ATOM 0 HD12 LEU A 17 55.013 44.708 6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.564 43.886 7.811 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.732 45.031 7.915 1.00 0.00 H new ATOM 0 HD22 LEU A 17 52.817 44.935 9.322 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.085 46.492 8.868 1.00 0.00 H new ATOM 275 N VAL A 18 55.912 49.379 6.690 1.00 0.00 N ATOM 276 CA VAL A 18 56.002 50.026 5.340 1.00 0.00 C ATOM 277 C VAL A 18 55.842 48.955 4.205 1.00 0.00 C ATOM 278 O VAL A 18 56.801 48.322 3.758 1.00 0.00 O ATOM 279 CB VAL A 18 57.241 50.975 5.159 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.138 52.275 5.988 1.00 0.00 C ATOM 281 CG2 VAL A 18 58.635 50.349 5.396 1.00 0.00 C ATOM 0 H VAL A 18 56.806 49.293 7.173 1.00 0.00 H new ATOM 0 HA VAL A 18 55.159 50.712 5.257 1.00 0.00 H new ATOM 0 HB VAL A 18 57.180 51.197 4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.025 52.886 5.818 1.00 0.00 H new ATOM 0 HG12 VAL A 18 56.251 52.831 5.684 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.066 52.027 7.047 1.00 0.00 H new ATOM 0 HG21 VAL A 18 59.405 51.105 5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 18 58.696 49.974 6.418 1.00 0.00 H new ATOM 0 HG23 VAL A 18 58.788 49.526 4.697 1.00 0.00 H new ATOM 291 N PHE A 19 54.586 48.743 3.777 1.00 0.00 N ATOM 292 CA PHE A 19 54.209 47.684 2.803 1.00 0.00 C ATOM 293 C PHE A 19 54.843 47.845 1.380 1.00 0.00 C ATOM 294 O PHE A 19 54.833 48.930 0.790 1.00 0.00 O ATOM 295 CB PHE A 19 52.652 47.569 2.778 1.00 0.00 C ATOM 296 CG PHE A 19 51.845 48.751 2.192 1.00 0.00 C ATOM 297 CD1 PHE A 19 51.457 49.821 3.008 1.00 0.00 C ATOM 298 CD2 PHE A 19 51.503 48.769 0.835 1.00 0.00 C ATOM 299 CE1 PHE A 19 50.737 50.887 2.476 1.00 0.00 C ATOM 300 CE2 PHE A 19 50.787 49.839 0.303 1.00 0.00 C ATOM 301 CZ PHE A 19 50.403 50.896 1.124 1.00 0.00 C ATOM 0 H PHE A 19 53.793 49.301 4.094 1.00 0.00 H new ATOM 0 HA PHE A 19 54.639 46.743 3.146 1.00 0.00 H new ATOM 0 HB2 PHE A 19 52.393 46.674 2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 19 52.313 47.408 3.801 1.00 0.00 H new ATOM 0 HD1 PHE A 19 51.718 49.819 4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 19 51.796 47.949 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 19 50.437 51.707 3.112 1.00 0.00 H new ATOM 0 HE2 PHE A 19 50.530 49.849 -0.746 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.845 51.724 0.712 1.00 0.00 H new ATOM 311 N PHE A 20 55.379 46.744 0.835 1.00 0.00 N ATOM 312 CA PHE A 20 55.967 46.714 -0.530 1.00 0.00 C ATOM 313 C PHE A 20 55.540 45.388 -1.225 1.00 0.00 C ATOM 314 O PHE A 20 55.912 44.292 -0.791 1.00 0.00 O ATOM 315 CB PHE A 20 57.507 46.967 -0.524 1.00 0.00 C ATOM 316 CG PHE A 20 58.415 46.017 0.287 1.00 0.00 C ATOM 317 CD1 PHE A 20 58.906 44.838 -0.285 1.00 0.00 C ATOM 318 CD2 PHE A 20 58.756 46.327 1.608 1.00 0.00 C ATOM 319 CE1 PHE A 20 59.709 43.974 0.454 1.00 0.00 C ATOM 320 CE2 PHE A 20 59.561 45.464 2.348 1.00 0.00 C ATOM 321 CZ PHE A 20 60.036 44.288 1.771 1.00 0.00 C ATOM 0 H PHE A 20 55.422 45.847 1.319 1.00 0.00 H new ATOM 0 HA PHE A 20 55.575 47.543 -1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 20 57.849 46.946 -1.559 1.00 0.00 H new ATOM 0 HB3 PHE A 20 57.674 47.979 -0.154 1.00 0.00 H new ATOM 0 HD1 PHE A 20 58.660 44.596 -1.308 1.00 0.00 H new ATOM 0 HD2 PHE A 20 58.393 47.240 2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 20 60.078 43.062 0.007 1.00 0.00 H new ATOM 0 HE2 PHE A 20 59.817 45.706 3.369 1.00 0.00 H new ATOM 0 HZ PHE A 20 60.659 43.619 2.346 1.00 0.00 H new ATOM 331 N ALA A 21 54.763 45.478 -2.316 1.00 0.00 N ATOM 332 CA ALA A 21 54.427 44.293 -3.147 1.00 0.00 C ATOM 333 C ALA A 21 55.478 44.065 -4.282 1.00 0.00 C ATOM 334 O ALA A 21 55.233 44.342 -5.460 1.00 0.00 O ATOM 335 CB ALA A 21 52.977 44.497 -3.616 1.00 0.00 C ATOM 0 H ALA A 21 54.354 46.351 -2.649 1.00 0.00 H new ATOM 0 HA ALA A 21 54.480 43.360 -2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.672 43.653 -4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 21 52.320 44.567 -2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 21 52.909 45.416 -4.198 1.00 0.00 H new ATOM 341 N GLU A 22 56.654 43.548 -3.885 1.00 0.00 N ATOM 342 CA GLU A 22 57.785 43.259 -4.810 1.00 0.00 C ATOM 343 C GLU A 22 57.812 41.743 -5.181 1.00 0.00 C ATOM 344 O GLU A 22 57.667 40.862 -4.322 1.00 0.00 O ATOM 345 CB GLU A 22 59.127 43.667 -4.133 1.00 0.00 C ATOM 346 CG GLU A 22 59.392 45.188 -3.963 1.00 0.00 C ATOM 347 CD GLU A 22 59.822 45.932 -5.218 1.00 0.00 C ATOM 348 OE1 GLU A 22 58.943 46.367 -5.990 1.00 0.00 O ATOM 349 OE2 GLU A 22 61.042 46.099 -5.423 1.00 0.00 O ATOM 0 H GLU A 22 56.856 43.315 -2.913 1.00 0.00 H new ATOM 0 HA GLU A 22 57.651 43.835 -5.725 1.00 0.00 H new ATOM 0 HB2 GLU A 22 59.165 43.203 -3.147 1.00 0.00 H new ATOM 0 HB3 GLU A 22 59.944 43.243 -4.716 1.00 0.00 H new ATOM 0 HG2 GLU A 22 58.484 45.655 -3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 22 60.163 45.320 -3.204 1.00 0.00 H new