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 Set 1.1: A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0.0019) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 41.120 32.892 7.497 1.00 0.00 N ATOM 125 CA GLY A 9 41.484 33.518 8.789 1.00 0.00 C ATOM 126 C GLY A 9 42.375 34.752 8.585 1.00 0.00 C ATOM 127 O GLY A 9 43.603 34.644 8.618 1.00 0.00 O ATOM 0 HA2 GLY A 9 40.578 33.806 9.323 1.00 0.00 H new ATOM 0 HA3 GLY A 9 42.004 32.791 9.413 1.00 0.00 H new ATOM 131 N TYR A 10 41.746 35.916 8.370 1.00 0.00 N ATOM 132 CA TYR A 10 42.460 37.206 8.188 1.00 0.00 C ATOM 133 C TYR A 10 41.876 38.228 9.213 1.00 0.00 C ATOM 134 O TYR A 10 40.761 38.733 9.048 1.00 0.00 O ATOM 135 CB TYR A 10 42.320 37.638 6.701 1.00 0.00 C ATOM 136 CG TYR A 10 43.197 38.830 6.283 1.00 0.00 C ATOM 137 CD1 TYR A 10 44.496 38.624 5.804 1.00 0.00 C ATOM 138 CD2 TYR A 10 42.699 40.135 6.376 1.00 0.00 C ATOM 139 CE1 TYR A 10 45.287 39.708 5.433 1.00 0.00 C ATOM 140 CE2 TYR A 10 43.490 41.218 5.997 1.00 0.00 C ATOM 141 CZ TYR A 10 44.782 41.001 5.531 1.00 0.00 C ATOM 142 OH TYR A 10 45.573 42.059 5.196 1.00 0.00 O ATOM 0 H TYR A 10 40.731 35.999 8.316 1.00 0.00 H new ATOM 0 HA TYR A 10 43.529 37.133 8.388 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.565 36.786 6.067 1.00 0.00 H new ATOM 0 HB3 TYR A 10 41.277 37.889 6.508 1.00 0.00 H new ATOM 0 HD1 TYR A 10 44.886 37.620 5.722 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.697 40.303 6.743 1.00 0.00 H new ATOM 0 HE1 TYR A 10 46.291 39.546 5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.101 42.223 6.065 1.00 0.00 H new ATOM 0 HH TYR A 10 45.073 42.893 5.318 1.00 0.00 H new ATOM 152 N GLU A 11 42.645 38.520 10.272 1.00 0.00 N ATOM 153 CA GLU A 11 42.258 39.510 11.313 1.00 0.00 C ATOM 154 C GLU A 11 43.505 40.404 11.592 1.00 0.00 C ATOM 155 O GLU A 11 44.360 40.078 12.422 1.00 0.00 O ATOM 156 CB GLU A 11 41.735 38.802 12.596 1.00 0.00 C ATOM 157 CG GLU A 11 40.312 38.194 12.515 1.00 0.00 C ATOM 158 CD GLU A 11 39.868 37.520 13.807 1.00 0.00 C ATOM 159 OE1 GLU A 11 39.492 38.235 14.760 1.00 0.00 O ATOM 160 OE2 GLU A 11 39.879 36.273 13.863 1.00 0.00 O ATOM 0 H GLU A 11 43.552 38.084 10.440 1.00 0.00 H new ATOM 0 HA GLU A 11 41.434 40.133 10.967 1.00 0.00 H new ATOM 0 HB2 GLU A 11 42.433 38.006 12.855 1.00 0.00 H new ATOM 0 HB3 GLU A 11 41.753 39.521 13.415 1.00 0.00 H new ATOM 0 HG2 GLU A 11 39.602 38.982 12.262 1.00 0.00 H new ATOM 0 HG3 GLU A 11 40.282 37.466 11.705 1.00 0.00 H new ATOM 167 N VAL A 12 43.612 41.533 10.873 1.00 0.00 N ATOM 168 CA VAL A 12 44.701 42.537 11.076 1.00 0.00 C ATOM 169 C VAL A 12 44.053 43.950 10.921 1.00 0.00 C ATOM 170 O VAL A 12 43.748 44.392 9.809 1.00 0.00 O ATOM 171 CB VAL A 12 45.988 42.325 10.193 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.833 41.106 10.629 1.00 0.00 C ATOM 173 CG2 VAL A 12 45.766 42.225 8.668 1.00 0.00 C ATOM 0 H VAL A 12 42.956 41.787 10.135 1.00 0.00 H new ATOM 0 HA VAL A 12 45.112 42.413 12.078 1.00 0.00 H new ATOM 0 HB VAL A 12 46.524 43.255 10.381 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.704 41.017 9.980 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.160 41.240 11.660 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.231 40.201 10.555 1.00 0.00 H new ATOM 0 HG21 VAL A 12 46.724 42.080 8.170 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.112 41.380 8.450 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.304 43.144 8.307 1.00 0.00 H new ATOM 183 N HIS A 13 43.800 44.646 12.046 1.00 0.00 N ATOM 184 CA HIS A 13 43.149 45.990 12.035 1.00 0.00 C ATOM 185 C HIS A 13 44.164 47.172 11.860 1.00 0.00 C ATOM 186 O HIS A 13 44.017 47.960 10.923 1.00 0.00 O ATOM 187 CB HIS A 13 42.234 46.081 13.291 1.00 0.00 C ATOM 188 CG HIS A 13 41.282 47.277 13.303 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.575 48.485 13.922 1.00 0.00 N ATOM 190 CD2 HIS A 13 40.012 47.320 12.700 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.427 49.171 13.616 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.433 48.560 12.898 1.00 0.00 N ATOM 0 H HIS A 13 44.033 44.308 12.980 1.00 0.00 H new ATOM 0 HA HIS A 13 42.524 46.100 11.149 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.646 45.166 13.363 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.863 46.126 14.180 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.555 46.503 12.161 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.307 50.194 13.941 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.526 48.917 12.596 1.00 0.00 H new ATOM 200 N HIS A 14 45.169 47.304 12.748 1.00 0.00 N ATOM 201 CA HIS A 14 46.236 48.335 12.614 1.00 0.00 C ATOM 202 C HIS A 14 47.452 47.775 11.810 1.00 0.00 C ATOM 203 O HIS A 14 48.054 46.761 12.183 1.00 0.00 O ATOM 204 CB HIS A 14 46.694 48.824 14.017 1.00 0.00 C ATOM 205 CG HIS A 14 45.677 49.671 14.781 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.558 51.046 14.634 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.751 49.185 15.719 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.532 51.269 15.519 1.00 0.00 C ATOM 209 NE2 HIS A 14 43.993 50.225 16.222 1.00 0.00 N ATOM 0 H HIS A 14 45.271 46.711 13.571 1.00 0.00 H new ATOM 0 HA HIS A 14 45.825 49.182 12.065 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.944 47.953 14.623 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.609 49.404 13.900 1.00 0.00 H new ATOM 0 HD2 HIS A 14 44.647 48.149 16.005 1.00 0.00 H new ATOM 0 HE1 HIS A 14 44.150 52.269 15.661 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.247 50.217 16.917 1.00 0.00 H new ATOM 217 N GLN A 15 47.842 48.476 10.733 1.00 0.00 N ATOM 218 CA GLN A 15 49.028 48.108 9.912 1.00 0.00 C ATOM 219 C GLN A 15 50.295 48.828 10.475 1.00 0.00 C ATOM 220 O GLN A 15 50.396 50.058 10.414 1.00 0.00 O ATOM 221 CB GLN A 15 48.789 48.485 8.416 1.00 0.00 C ATOM 222 CG GLN A 15 47.830 47.592 7.578 1.00 0.00 C ATOM 223 CD GLN A 15 46.330 47.717 7.867 1.00 0.00 C ATOM 224 OE1 GLN A 15 45.769 46.999 8.685 1.00 0.00 O ATOM 225 NE2 GLN A 15 45.622 48.595 7.194 1.00 0.00 N ATOM 0 H GLN A 15 47.355 49.309 10.401 1.00 0.00 H new ATOM 0 HA GLN A 15 49.185 47.031 9.965 1.00 0.00 H new ATOM 0 HB2 GLN A 15 48.405 49.505 8.387 1.00 0.00 H new ATOM 0 HB3 GLN A 15 49.758 48.494 7.916 1.00 0.00 H new ATOM 0 HG2 GLN A 15 47.992 47.818 6.524 1.00 0.00 H new ATOM 0 HG3 GLN A 15 48.118 46.552 7.729 1.00 0.00 H new ATOM 0 HE21 GLN A 15 46.076 49.200 6.510 1.00 0.00 H new ATOM 0 HE22 GLN A 15 44.618 48.672 7.356 1.00 0.00 H new ATOM 234 N LYS A 16 51.287 48.070 10.984 1.00 0.00 N ATOM 235 CA LYS A 16 52.613 48.649 11.376 1.00 0.00 C ATOM 236 C LYS A 16 53.619 48.622 10.168 1.00 0.00 C ATOM 237 O LYS A 16 54.603 47.880 10.147 1.00 0.00 O ATOM 238 CB LYS A 16 53.125 47.945 12.669 1.00 0.00 C ATOM 239 CG LYS A 16 52.378 48.312 13.981 1.00 0.00 C ATOM 240 CD LYS A 16 52.934 47.552 15.210 1.00 0.00 C ATOM 241 CE LYS A 16 52.224 47.835 16.554 1.00 0.00 C ATOM 242 NZ LYS A 16 52.667 49.122 17.163 1.00 0.00 N ATOM 0 H LYS A 16 51.209 47.065 11.137 1.00 0.00 H new ATOM 0 HA LYS A 16 52.510 49.705 11.623 1.00 0.00 H new ATOM 0 HB2 LYS A 16 53.057 46.867 12.524 1.00 0.00 H new ATOM 0 HB3 LYS A 16 54.181 48.183 12.796 1.00 0.00 H new ATOM 0 HG2 LYS A 16 52.459 49.385 14.154 1.00 0.00 H new ATOM 0 HG3 LYS A 16 51.318 48.087 13.867 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.876 46.482 15.009 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.990 47.799 15.319 1.00 0.00 H new ATOM 0 HE2 LYS A 16 51.146 47.862 16.395 1.00 0.00 H new ATOM 0 HE3 LYS A 16 52.424 47.018 17.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 52.166 49.271 18.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 53.691 49.088 17.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 52.453 49.905 16.513 1.00 0.00 H new ATOM 256 N LEU A 17 53.325 49.467 9.165 1.00 0.00 N ATOM 257 CA LEU A 17 54.079 49.626 7.887 1.00 0.00 C ATOM 258 C LEU A 17 53.354 50.741 7.063 1.00 0.00 C ATOM 259 O LEU A 17 52.122 50.867 7.101 1.00 0.00 O ATOM 260 CB LEU A 17 54.367 48.323 7.061 1.00 0.00 C ATOM 261 CG LEU A 17 53.210 47.365 6.649 1.00 0.00 C ATOM 262 CD1 LEU A 17 52.400 47.850 5.431 1.00 0.00 C ATOM 263 CD2 LEU A 17 53.767 45.965 6.315 1.00 0.00 C ATOM 0 H LEU A 17 52.520 50.091 9.215 1.00 0.00 H new ATOM 0 HA LEU A 17 55.098 49.917 8.142 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.870 48.630 6.144 1.00 0.00 H new ATOM 0 HB3 LEU A 17 55.082 47.733 7.634 1.00 0.00 H new ATOM 0 HG LEU A 17 52.540 47.339 7.509 1.00 0.00 H new ATOM 0 HD11 LEU A 17 51.614 47.129 5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 17 51.952 48.818 5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.061 47.946 4.569 1.00 0.00 H new ATOM 0 HD21 LEU A 17 52.947 45.306 6.029 1.00 0.00 H new ATOM 0 HD22 LEU A 17 54.475 46.042 5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 17 54.272 45.556 7.190 1.00 0.00 H new ATOM 275 N VAL A 18 54.106 51.562 6.304 1.00 0.00 N ATOM 276 CA VAL A 18 53.513 52.650 5.461 1.00 0.00 C ATOM 277 C VAL A 18 52.737 52.068 4.223 1.00 0.00 C ATOM 278 O VAL A 18 53.304 51.793 3.162 1.00 0.00 O ATOM 279 CB VAL A 18 54.591 53.759 5.187 1.00 0.00 C ATOM 280 CG1 VAL A 18 55.789 53.349 4.299 1.00 0.00 C ATOM 281 CG2 VAL A 18 53.986 55.066 4.626 1.00 0.00 C ATOM 0 H VAL A 18 55.123 51.503 6.249 1.00 0.00 H new ATOM 0 HA VAL A 18 52.722 53.174 5.997 1.00 0.00 H new ATOM 0 HB VAL A 18 54.989 53.924 6.188 1.00 0.00 H new ATOM 0 HG11 VAL A 18 56.463 54.198 4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 18 56.323 52.523 4.768 1.00 0.00 H new ATOM 0 HG13 VAL A 18 55.426 53.037 3.320 1.00 0.00 H new ATOM 0 HG21 VAL A 18 54.781 55.792 4.458 1.00 0.00 H new ATOM 0 HG22 VAL A 18 53.480 54.857 3.683 1.00 0.00 H new ATOM 0 HG23 VAL A 18 53.270 55.471 5.341 1.00 0.00 H new ATOM 291 N PHE A 19 51.419 51.841 4.405 1.00 0.00 N ATOM 292 CA PHE A 19 50.552 51.197 3.386 1.00 0.00 C ATOM 293 C PHE A 19 50.108 52.237 2.313 1.00 0.00 C ATOM 294 O PHE A 19 49.491 53.261 2.631 1.00 0.00 O ATOM 295 CB PHE A 19 49.340 50.541 4.114 1.00 0.00 C ATOM 296 CG PHE A 19 48.501 49.580 3.247 1.00 0.00 C ATOM 297 CD1 PHE A 19 48.832 48.223 3.184 1.00 0.00 C ATOM 298 CD2 PHE A 19 47.411 50.054 2.504 1.00 0.00 C ATOM 299 CE1 PHE A 19 48.097 47.357 2.378 1.00 0.00 C ATOM 300 CE2 PHE A 19 46.670 49.183 1.709 1.00 0.00 C ATOM 301 CZ PHE A 19 47.014 47.836 1.647 1.00 0.00 C ATOM 0 H PHE A 19 50.923 52.097 5.259 1.00 0.00 H new ATOM 0 HA PHE A 19 51.100 50.419 2.854 1.00 0.00 H new ATOM 0 HB2 PHE A 19 49.709 49.995 4.982 1.00 0.00 H new ATOM 0 HB3 PHE A 19 48.689 51.331 4.488 1.00 0.00 H new ATOM 0 HD1 PHE A 19 49.661 47.845 3.763 1.00 0.00 H new ATOM 0 HD2 PHE A 19 47.144 51.100 2.548 1.00 0.00 H new ATOM 0 HE1 PHE A 19 48.368 46.313 2.320 1.00 0.00 H new ATOM 0 HE2 PHE A 19 45.829 49.553 1.141 1.00 0.00 H new ATOM 0 HZ PHE A 19 46.439 47.161 1.030 1.00 0.00 H new ATOM 311 N PHE A 20 50.395 51.943 1.040 1.00 0.00 N ATOM 312 CA PHE A 20 49.969 52.802 -0.095 1.00 0.00 C ATOM 313 C PHE A 20 48.624 52.257 -0.654 1.00 0.00 C ATOM 314 O PHE A 20 48.565 51.133 -1.168 1.00 0.00 O ATOM 315 CB PHE A 20 51.069 52.838 -1.193 1.00 0.00 C ATOM 316 CG PHE A 20 52.385 53.537 -0.805 1.00 0.00 C ATOM 317 CD1 PHE A 20 52.545 54.913 -1.002 1.00 0.00 C ATOM 318 CD2 PHE A 20 53.435 52.796 -0.252 1.00 0.00 C ATOM 319 CE1 PHE A 20 53.738 55.538 -0.647 1.00 0.00 C ATOM 320 CE2 PHE A 20 54.626 53.423 0.105 1.00 0.00 C ATOM 321 CZ PHE A 20 54.778 54.793 -0.094 1.00 0.00 C ATOM 0 H PHE A 20 50.922 51.116 0.759 1.00 0.00 H new ATOM 0 HA PHE A 20 49.823 53.827 0.247 1.00 0.00 H new ATOM 0 HB2 PHE A 20 51.297 51.813 -1.485 1.00 0.00 H new ATOM 0 HB3 PHE A 20 50.661 53.337 -2.072 1.00 0.00 H new ATOM 0 HD1 PHE A 20 51.741 55.492 -1.431 1.00 0.00 H new ATOM 0 HD2 PHE A 20 53.321 51.733 -0.101 1.00 0.00 H new ATOM 0 HE1 PHE A 20 53.857 56.600 -0.800 1.00 0.00 H new ATOM 0 HE2 PHE A 20 55.432 52.847 0.536 1.00 0.00 H new ATOM 0 HZ PHE A 20 55.703 55.279 0.181 1.00 0.00 H new ATOM 331 N ALA A 21 47.545 53.056 -0.581 1.00 0.00 N ATOM 332 CA ALA A 21 46.238 52.683 -1.186 1.00 0.00 C ATOM 333 C ALA A 21 46.166 52.951 -2.733 1.00 0.00 C ATOM 334 O ALA A 21 45.431 53.813 -3.222 1.00 0.00 O ATOM 335 CB ALA A 21 45.163 53.397 -0.344 1.00 0.00 C ATOM 0 H ALA A 21 47.544 53.962 -0.113 1.00 0.00 H new ATOM 0 HA ALA A 21 46.074 51.606 -1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 21 44.175 53.162 -0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 21 45.229 53.061 0.691 1.00 0.00 H new ATOM 0 HB3 ALA A 21 45.324 54.474 -0.386 1.00 0.00 H new ATOM 341 N GLU A 22 46.948 52.159 -3.484 1.00 0.00 N ATOM 342 CA GLU A 22 47.032 52.201 -4.969 1.00 0.00 C ATOM 343 C GLU A 22 47.532 50.813 -5.491 1.00 0.00 C ATOM 344 O GLU A 22 48.339 50.131 -4.843 1.00 0.00 O ATOM 345 CB GLU A 22 47.865 53.406 -5.511 1.00 0.00 C ATOM 346 CG GLU A 22 49.356 53.545 -5.095 1.00 0.00 C ATOM 347 CD GLU A 22 50.059 54.751 -5.709 1.00 0.00 C ATOM 348 OE1 GLU A 22 50.408 54.694 -6.907 1.00 0.00 O ATOM 349 OE2 GLU A 22 50.276 55.750 -4.992 1.00 0.00 O ATOM 0 H GLU A 22 47.558 51.451 -3.074 1.00 0.00 H new ATOM 0 HA GLU A 22 46.033 52.381 -5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 22 47.831 53.365 -6.600 1.00 0.00 H new ATOM 0 HB3 GLU A 22 47.354 54.320 -5.210 1.00 0.00 H new ATOM 0 HG2 GLU A 22 49.415 53.617 -4.009 1.00 0.00 H new ATOM 0 HG3 GLU A 22 49.890 52.640 -5.384 1.00 0.00 H new