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=-0.079) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 40.654 32.888 9.156 1.00 0.00 N ATOM 125 CA GLY A 9 40.986 33.924 8.150 1.00 0.00 C ATOM 126 C GLY A 9 42.070 34.925 8.594 1.00 0.00 C ATOM 127 O GLY A 9 42.756 34.759 9.608 1.00 0.00 O ATOM 0 HA2 GLY A 9 41.318 33.431 7.236 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.079 34.476 7.903 1.00 0.00 H new ATOM 131 N TYR A 10 42.215 35.986 7.792 1.00 0.00 N ATOM 132 CA TYR A 10 43.162 37.096 8.088 1.00 0.00 C ATOM 133 C TYR A 10 42.422 38.231 8.859 1.00 0.00 C ATOM 134 O TYR A 10 41.524 38.883 8.316 1.00 0.00 O ATOM 135 CB TYR A 10 43.790 37.631 6.771 1.00 0.00 C ATOM 136 CG TYR A 10 44.789 36.692 6.073 1.00 0.00 C ATOM 137 CD1 TYR A 10 46.150 36.738 6.395 1.00 0.00 C ATOM 138 CD2 TYR A 10 44.341 35.777 5.115 1.00 0.00 C ATOM 139 CE1 TYR A 10 47.049 35.878 5.767 1.00 0.00 C ATOM 140 CE2 TYR A 10 45.241 34.918 4.489 1.00 0.00 C ATOM 141 CZ TYR A 10 46.593 34.970 4.814 1.00 0.00 C ATOM 142 OH TYR A 10 47.469 34.118 4.196 1.00 0.00 O ATOM 0 H TYR A 10 41.691 36.110 6.926 1.00 0.00 H new ATOM 0 HA TYR A 10 43.969 36.723 8.718 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.984 37.857 6.072 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.296 38.572 6.988 1.00 0.00 H new ATOM 0 HD1 TYR A 10 46.505 37.442 7.133 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.292 35.736 4.859 1.00 0.00 H new ATOM 0 HE1 TYR A 10 48.099 35.915 6.019 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.890 34.212 3.751 1.00 0.00 H new ATOM 0 HH TYR A 10 46.982 33.552 3.561 1.00 0.00 H new ATOM 152 N GLU A 11 42.824 38.460 10.118 1.00 0.00 N ATOM 153 CA GLU A 11 42.240 39.521 10.983 1.00 0.00 C ATOM 154 C GLU A 11 43.416 40.418 11.486 1.00 0.00 C ATOM 155 O GLU A 11 44.053 40.138 12.507 1.00 0.00 O ATOM 156 CB GLU A 11 41.416 38.818 12.099 1.00 0.00 C ATOM 157 CG GLU A 11 40.524 39.736 12.976 1.00 0.00 C ATOM 158 CD GLU A 11 39.241 40.233 12.323 1.00 0.00 C ATOM 159 OE1 GLU A 11 38.261 39.461 12.264 1.00 0.00 O ATOM 160 OE2 GLU A 11 39.204 41.404 11.892 1.00 0.00 O ATOM 0 H GLU A 11 43.561 37.922 10.574 1.00 0.00 H new ATOM 0 HA GLU A 11 41.547 40.186 10.467 1.00 0.00 H new ATOM 0 HB2 GLU A 11 40.779 38.067 11.632 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.108 38.288 12.753 1.00 0.00 H new ATOM 0 HG2 GLU A 11 40.261 39.195 13.885 1.00 0.00 H new ATOM 0 HG3 GLU A 11 41.114 40.601 13.280 1.00 0.00 H new ATOM 167 N VAL A 12 43.735 41.478 10.721 1.00 0.00 N ATOM 168 CA VAL A 12 44.835 42.431 11.055 1.00 0.00 C ATOM 169 C VAL A 12 44.271 43.883 10.920 1.00 0.00 C ATOM 170 O VAL A 12 44.226 44.454 9.826 1.00 0.00 O ATOM 171 CB VAL A 12 46.147 42.081 10.261 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.099 42.246 8.724 1.00 0.00 C ATOM 173 CG2 VAL A 12 47.390 42.824 10.801 1.00 0.00 C ATOM 0 H VAL A 12 43.246 41.706 9.855 1.00 0.00 H new ATOM 0 HA VAL A 12 45.169 42.345 12.089 1.00 0.00 H new ATOM 0 HB VAL A 12 46.228 41.010 10.446 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.065 41.973 8.298 1.00 0.00 H new ATOM 0 HG12 VAL A 12 45.325 41.598 8.313 1.00 0.00 H new ATOM 0 HG13 VAL A 12 45.874 43.283 8.476 1.00 0.00 H new ATOM 0 HG21 VAL A 12 48.265 42.543 10.215 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.232 43.900 10.725 1.00 0.00 H new ATOM 0 HG23 VAL A 12 47.551 42.554 11.845 1.00 0.00 H new ATOM 183 N HIS A 13 43.799 44.470 12.038 1.00 0.00 N ATOM 184 CA HIS A 13 43.153 45.818 12.034 1.00 0.00 C ATOM 185 C HIS A 13 44.146 47.026 11.940 1.00 0.00 C ATOM 186 O HIS A 13 43.982 47.888 11.072 1.00 0.00 O ATOM 187 CB HIS A 13 42.110 45.916 13.189 1.00 0.00 C ATOM 188 CG HIS A 13 42.623 45.926 14.636 1.00 0.00 C ATOM 189 ND1 HIS A 13 42.803 44.780 15.398 1.00 0.00 N ATOM 190 CD2 HIS A 13 43.003 47.070 15.361 1.00 0.00 C ATOM 191 CE1 HIS A 13 43.291 45.355 16.545 1.00 0.00 C ATOM 192 NE2 HIS A 13 43.461 46.713 16.614 1.00 0.00 N ATOM 0 H HIS A 13 43.849 44.039 12.961 1.00 0.00 H new ATOM 0 HA HIS A 13 42.607 45.911 11.095 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.530 46.826 13.036 1.00 0.00 H new ATOM 0 HB3 HIS A 13 41.421 45.077 13.087 1.00 0.00 H new ATOM 0 HD2 HIS A 13 42.945 48.083 14.991 1.00 0.00 H new ATOM 0 HE1 HIS A 13 43.541 44.736 17.394 1.00 0.00 H new ATOM 0 HE2 HIS A 13 43.822 47.293 17.372 1.00 0.00 H new ATOM 200 N HIS A 14 45.160 47.095 12.823 1.00 0.00 N ATOM 201 CA HIS A 14 46.198 48.156 12.793 1.00 0.00 C ATOM 202 C HIS A 14 47.389 47.721 11.877 1.00 0.00 C ATOM 203 O HIS A 14 48.010 46.673 12.088 1.00 0.00 O ATOM 204 CB HIS A 14 46.617 48.443 14.262 1.00 0.00 C ATOM 205 CG HIS A 14 47.422 49.728 14.453 1.00 0.00 C ATOM 206 ND1 HIS A 14 48.809 49.778 14.447 1.00 0.00 N ATOM 207 CD2 HIS A 14 46.877 51.008 14.662 1.00 0.00 C ATOM 208 CE1 HIS A 14 48.979 51.125 14.650 1.00 0.00 C ATOM 209 NE2 HIS A 14 47.888 51.942 14.793 1.00 0.00 N ATOM 0 H HIS A 14 45.287 46.421 13.578 1.00 0.00 H new ATOM 0 HA HIS A 14 45.818 49.081 12.358 1.00 0.00 H new ATOM 0 HB2 HIS A 14 45.720 48.497 14.878 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.206 47.603 14.629 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.821 51.229 14.713 1.00 0.00 H new ATOM 0 HE1 HIS A 14 49.974 51.542 14.697 1.00 0.00 H new ATOM 0 HE2 HIS A 14 47.837 52.948 14.951 1.00 0.00 H new ATOM 217 N GLN A 15 47.707 48.541 10.862 1.00 0.00 N ATOM 218 CA GLN A 15 48.876 48.300 9.972 1.00 0.00 C ATOM 219 C GLN A 15 50.190 48.838 10.622 1.00 0.00 C ATOM 220 O GLN A 15 50.313 50.036 10.900 1.00 0.00 O ATOM 221 CB GLN A 15 48.641 48.985 8.596 1.00 0.00 C ATOM 222 CG GLN A 15 47.588 48.320 7.673 1.00 0.00 C ATOM 223 CD GLN A 15 47.383 49.083 6.360 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.185 49.021 5.435 1.00 0.00 O ATOM 225 NE2 GLN A 15 46.321 49.842 6.235 1.00 0.00 N ATOM 0 H GLN A 15 47.176 49.380 10.630 1.00 0.00 H new ATOM 0 HA GLN A 15 48.984 47.225 9.825 1.00 0.00 H new ATOM 0 HB2 GLN A 15 48.338 50.017 8.774 1.00 0.00 H new ATOM 0 HB3 GLN A 15 49.591 49.019 8.063 1.00 0.00 H new ATOM 0 HG2 GLN A 15 47.900 47.300 7.450 1.00 0.00 H new ATOM 0 HG3 GLN A 15 46.637 48.255 8.202 1.00 0.00 H new ATOM 0 HE21 GLN A 15 45.645 49.903 6.997 1.00 0.00 H new ATOM 0 HE22 GLN A 15 46.171 50.371 5.376 1.00 0.00 H new ATOM 234 N LYS A 16 51.203 47.968 10.801 1.00 0.00 N ATOM 235 CA LYS A 16 52.562 48.402 11.255 1.00 0.00 C ATOM 236 C LYS A 16 53.471 48.832 10.042 1.00 0.00 C ATOM 237 O LYS A 16 54.483 48.208 9.717 1.00 0.00 O ATOM 238 CB LYS A 16 53.105 47.268 12.172 1.00 0.00 C ATOM 239 CG LYS A 16 54.363 47.626 13.003 1.00 0.00 C ATOM 240 CD LYS A 16 54.833 46.443 13.884 1.00 0.00 C ATOM 241 CE LYS A 16 56.066 46.726 14.768 1.00 0.00 C ATOM 242 NZ LYS A 16 57.333 46.679 13.983 1.00 0.00 N ATOM 0 H LYS A 16 51.119 46.964 10.642 1.00 0.00 H new ATOM 0 HA LYS A 16 52.540 49.316 11.848 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.312 46.968 12.857 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.335 46.402 11.552 1.00 0.00 H new ATOM 0 HG2 LYS A 16 55.169 47.920 12.331 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.146 48.486 13.637 1.00 0.00 H new ATOM 0 HD2 LYS A 16 54.007 46.141 14.528 1.00 0.00 H new ATOM 0 HD3 LYS A 16 55.058 45.596 13.236 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.963 47.706 15.233 1.00 0.00 H new ATOM 0 HE3 LYS A 16 56.111 45.994 15.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 58.138 46.874 14.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 57.445 45.735 13.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 57.301 47.395 13.229 1.00 0.00 H new ATOM 256 N LEU A 17 53.053 49.933 9.397 1.00 0.00 N ATOM 257 CA LEU A 17 53.654 50.543 8.174 1.00 0.00 C ATOM 258 C LEU A 17 52.795 51.809 7.839 1.00 0.00 C ATOM 259 O LEU A 17 51.576 51.828 8.064 1.00 0.00 O ATOM 260 CB LEU A 17 53.888 49.594 6.945 1.00 0.00 C ATOM 261 CG LEU A 17 52.725 48.748 6.345 1.00 0.00 C ATOM 262 CD1 LEU A 17 51.763 49.550 5.445 1.00 0.00 C ATOM 263 CD2 LEU A 17 53.288 47.583 5.504 1.00 0.00 C ATOM 0 H LEU A 17 52.243 50.459 9.723 1.00 0.00 H new ATOM 0 HA LEU A 17 54.687 50.806 8.402 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.282 50.211 6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.676 48.896 7.227 1.00 0.00 H new ATOM 0 HG LEU A 17 52.160 48.391 7.206 1.00 0.00 H new ATOM 0 HD11 LEU A 17 50.983 48.890 5.067 1.00 0.00 H new ATOM 0 HD12 LEU A 17 51.309 50.354 6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 17 52.317 49.974 4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 17 52.464 47.001 5.091 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.894 47.981 4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 17 53.904 46.943 6.136 1.00 0.00 H new ATOM 275 N VAL A 18 53.406 52.885 7.298 1.00 0.00 N ATOM 276 CA VAL A 18 52.660 54.136 6.932 1.00 0.00 C ATOM 277 C VAL A 18 51.600 53.890 5.798 1.00 0.00 C ATOM 278 O VAL A 18 51.922 53.782 4.612 1.00 0.00 O ATOM 279 CB VAL A 18 53.586 55.371 6.642 1.00 0.00 C ATOM 280 CG1 VAL A 18 54.245 55.958 7.910 1.00 0.00 C ATOM 281 CG2 VAL A 18 54.679 55.164 5.568 1.00 0.00 C ATOM 0 H VAL A 18 54.406 52.925 7.101 1.00 0.00 H new ATOM 0 HA VAL A 18 52.103 54.411 7.828 1.00 0.00 H new ATOM 0 HB VAL A 18 52.869 56.083 6.232 1.00 0.00 H new ATOM 0 HG11 VAL A 18 54.870 56.807 7.635 1.00 0.00 H new ATOM 0 HG12 VAL A 18 53.471 56.287 8.604 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.859 55.195 8.387 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.255 56.082 5.453 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.342 54.355 5.875 1.00 0.00 H new ATOM 0 HG23 VAL A 18 54.211 54.908 4.617 1.00 0.00 H new ATOM 291 N PHE A 19 50.329 53.763 6.208 1.00 0.00 N ATOM 292 CA PHE A 19 49.202 53.410 5.309 1.00 0.00 C ATOM 293 C PHE A 19 48.780 54.555 4.332 1.00 0.00 C ATOM 294 O PHE A 19 48.627 55.714 4.729 1.00 0.00 O ATOM 295 CB PHE A 19 48.019 52.886 6.179 1.00 0.00 C ATOM 296 CG PHE A 19 47.307 53.871 7.136 1.00 0.00 C ATOM 297 CD1 PHE A 19 47.807 54.093 8.424 1.00 0.00 C ATOM 298 CD2 PHE A 19 46.159 54.556 6.720 1.00 0.00 C ATOM 299 CE1 PHE A 19 47.180 54.999 9.276 1.00 0.00 C ATOM 300 CE2 PHE A 19 45.530 55.458 7.575 1.00 0.00 C ATOM 301 CZ PHE A 19 46.041 55.680 8.852 1.00 0.00 C ATOM 0 H PHE A 19 50.045 53.902 7.178 1.00 0.00 H new ATOM 0 HA PHE A 19 49.538 52.620 4.638 1.00 0.00 H new ATOM 0 HB2 PHE A 19 47.266 52.480 5.503 1.00 0.00 H new ATOM 0 HB3 PHE A 19 48.392 52.055 6.778 1.00 0.00 H new ATOM 0 HD1 PHE A 19 48.684 53.559 8.759 1.00 0.00 H new ATOM 0 HD2 PHE A 19 45.759 54.384 5.732 1.00 0.00 H new ATOM 0 HE1 PHE A 19 47.577 55.174 10.265 1.00 0.00 H new ATOM 0 HE2 PHE A 19 44.646 55.985 7.248 1.00 0.00 H new ATOM 0 HZ PHE A 19 45.554 56.381 9.514 1.00 0.00 H new ATOM 311 N PHE A 20 48.568 54.203 3.055 1.00 0.00 N ATOM 312 CA PHE A 20 48.091 55.160 2.019 1.00 0.00 C ATOM 313 C PHE A 20 47.042 54.418 1.146 1.00 0.00 C ATOM 314 O PHE A 20 47.361 53.427 0.478 1.00 0.00 O ATOM 315 CB PHE A 20 49.253 55.703 1.136 1.00 0.00 C ATOM 316 CG PHE A 20 50.261 56.628 1.837 1.00 0.00 C ATOM 317 CD1 PHE A 20 50.029 58.006 1.918 1.00 0.00 C ATOM 318 CD2 PHE A 20 51.425 56.095 2.397 1.00 0.00 C ATOM 319 CE1 PHE A 20 50.947 58.835 2.561 1.00 0.00 C ATOM 320 CE2 PHE A 20 52.338 56.924 3.042 1.00 0.00 C ATOM 321 CZ PHE A 20 52.099 58.292 3.125 1.00 0.00 C ATOM 0 H PHE A 20 48.718 53.257 2.703 1.00 0.00 H new ATOM 0 HA PHE A 20 47.650 56.029 2.507 1.00 0.00 H new ATOM 0 HB2 PHE A 20 49.797 54.853 0.724 1.00 0.00 H new ATOM 0 HB3 PHE A 20 48.820 56.243 0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 20 49.136 58.428 1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 20 51.617 55.034 2.329 1.00 0.00 H new ATOM 0 HE1 PHE A 20 50.765 59.898 2.622 1.00 0.00 H new ATOM 0 HE2 PHE A 20 53.233 56.505 3.478 1.00 0.00 H new ATOM 0 HZ PHE A 20 52.808 58.934 3.627 1.00 0.00 H new ATOM 331 N ALA A 21 45.790 54.906 1.128 1.00 0.00 N ATOM 332 CA ALA A 21 44.739 54.359 0.231 1.00 0.00 C ATOM 333 C ALA A 21 44.800 54.995 -1.199 1.00 0.00 C ATOM 334 O ALA A 21 44.028 55.894 -1.546 1.00 0.00 O ATOM 335 CB ALA A 21 43.403 54.544 0.976 1.00 0.00 C ATOM 0 H ALA A 21 45.475 55.675 1.719 1.00 0.00 H new ATOM 0 HA ALA A 21 44.882 53.298 0.025 1.00 0.00 H new ATOM 0 HB1 ALA A 21 42.588 54.158 0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 21 43.435 54.001 1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 21 43.239 55.604 1.172 1.00 0.00 H new ATOM 341 N GLU A 22 45.748 54.503 -2.017 1.00 0.00 N ATOM 342 CA GLU A 22 45.965 54.964 -3.416 1.00 0.00 C ATOM 343 C GLU A 22 46.477 53.781 -4.299 1.00 0.00 C ATOM 344 O GLU A 22 47.319 52.975 -3.880 1.00 0.00 O ATOM 345 CB GLU A 22 46.861 56.239 -3.502 1.00 0.00 C ATOM 346 CG GLU A 22 48.322 56.173 -2.980 1.00 0.00 C ATOM 347 CD GLU A 22 49.088 57.483 -3.121 1.00 0.00 C ATOM 348 OE1 GLU A 22 49.030 58.317 -2.193 1.00 0.00 O ATOM 349 OE2 GLU A 22 49.758 57.673 -4.158 1.00 0.00 O ATOM 0 H GLU A 22 46.395 53.768 -1.731 1.00 0.00 H new ATOM 0 HA GLU A 22 45.004 55.281 -3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 22 46.899 56.543 -4.548 1.00 0.00 H new ATOM 0 HB3 GLU A 22 46.353 57.035 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 22 48.309 55.882 -1.930 1.00 0.00 H new ATOM 0 HG3 GLU A 22 48.856 55.391 -3.521 1.00 0.00 H new