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=-0.024) USER MOD Single : A 14 HIS : no HD1:sc= 0 K(o=0,f=-0.61) 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 41.539 33.041 7.685 1.00 0.00 N ATOM 125 CA GLY A 9 41.037 34.176 8.501 1.00 0.00 C ATOM 126 C GLY A 9 42.116 35.216 8.858 1.00 0.00 C ATOM 127 O GLY A 9 42.722 35.149 9.929 1.00 0.00 O ATOM 0 HA2 GLY A 9 40.233 34.673 7.958 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.605 33.785 9.422 1.00 0.00 H new ATOM 131 N TYR A 10 42.327 36.189 7.960 1.00 0.00 N ATOM 132 CA TYR A 10 43.319 37.280 8.164 1.00 0.00 C ATOM 133 C TYR A 10 42.683 38.482 8.935 1.00 0.00 C ATOM 134 O TYR A 10 42.118 39.411 8.351 1.00 0.00 O ATOM 135 CB TYR A 10 44.029 37.622 6.818 1.00 0.00 C ATOM 136 CG TYR A 10 43.193 38.221 5.667 1.00 0.00 C ATOM 137 CD1 TYR A 10 42.474 37.386 4.805 1.00 0.00 C ATOM 138 CD2 TYR A 10 43.147 39.606 5.474 1.00 0.00 C ATOM 139 CE1 TYR A 10 41.704 37.931 3.779 1.00 0.00 C ATOM 140 CE2 TYR A 10 42.376 40.146 4.447 1.00 0.00 C ATOM 141 CZ TYR A 10 41.660 39.308 3.599 1.00 0.00 C ATOM 142 OH TYR A 10 40.917 39.831 2.576 1.00 0.00 O ATOM 0 H TYR A 10 41.824 36.251 7.075 1.00 0.00 H new ATOM 0 HA TYR A 10 44.122 36.948 8.822 1.00 0.00 H new ATOM 0 HB2 TYR A 10 44.835 38.321 7.039 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.493 36.708 6.448 1.00 0.00 H new ATOM 0 HD1 TYR A 10 42.516 36.315 4.935 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.711 40.259 6.124 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.141 37.283 3.124 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.334 41.216 4.309 1.00 0.00 H new ATOM 0 HH TYR A 10 40.989 40.808 2.586 1.00 0.00 H new ATOM 152 N GLU A 11 42.778 38.440 10.273 1.00 0.00 N ATOM 153 CA GLU A 11 42.245 39.508 11.158 1.00 0.00 C ATOM 154 C GLU A 11 43.432 40.426 11.588 1.00 0.00 C ATOM 155 O GLU A 11 44.144 40.153 12.562 1.00 0.00 O ATOM 156 CB GLU A 11 41.490 38.803 12.320 1.00 0.00 C ATOM 157 CG GLU A 11 40.641 39.724 13.235 1.00 0.00 C ATOM 158 CD GLU A 11 39.317 40.195 12.650 1.00 0.00 C ATOM 159 OE1 GLU A 11 39.320 41.155 11.853 1.00 0.00 O ATOM 160 OE2 GLU A 11 38.266 39.637 13.024 1.00 0.00 O ATOM 0 H GLU A 11 43.222 37.673 10.778 1.00 0.00 H new ATOM 0 HA GLU A 11 41.527 40.170 10.674 1.00 0.00 H new ATOM 0 HB2 GLU A 11 40.835 38.044 11.894 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.221 38.282 12.939 1.00 0.00 H new ATOM 0 HG2 GLU A 11 40.438 39.194 14.166 1.00 0.00 H new ATOM 0 HG3 GLU A 11 41.237 40.600 13.491 1.00 0.00 H new ATOM 167 N VAL A 12 43.669 41.500 10.815 1.00 0.00 N ATOM 168 CA VAL A 12 44.780 42.464 11.063 1.00 0.00 C ATOM 169 C VAL A 12 44.187 43.909 10.993 1.00 0.00 C ATOM 170 O VAL A 12 44.025 44.492 9.917 1.00 0.00 O ATOM 171 CB VAL A 12 46.023 42.140 10.157 1.00 0.00 C ATOM 172 CG1 VAL A 12 45.841 42.334 8.633 1.00 0.00 C ATOM 173 CG2 VAL A 12 47.298 42.889 10.605 1.00 0.00 C ATOM 0 H VAL A 12 43.102 41.733 9.999 1.00 0.00 H new ATOM 0 HA VAL A 12 45.203 42.373 12.063 1.00 0.00 H new ATOM 0 HB VAL A 12 46.132 41.067 10.313 1.00 0.00 H new ATOM 0 HG11 VAL A 12 46.768 42.078 8.120 1.00 0.00 H new ATOM 0 HG12 VAL A 12 45.039 41.687 8.277 1.00 0.00 H new ATOM 0 HG13 VAL A 12 45.587 43.374 8.426 1.00 0.00 H new ATOM 0 HG21 VAL A 12 48.125 42.628 9.944 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.123 43.964 10.560 1.00 0.00 H new ATOM 0 HG23 VAL A 12 47.547 42.604 11.627 1.00 0.00 H new ATOM 183 N HIS A 13 43.824 44.477 12.159 1.00 0.00 N ATOM 184 CA HIS A 13 43.176 45.823 12.237 1.00 0.00 C ATOM 185 C HIS A 13 44.184 47.015 12.130 1.00 0.00 C ATOM 186 O HIS A 13 43.979 47.910 11.306 1.00 0.00 O ATOM 187 CB HIS A 13 42.292 45.919 13.514 1.00 0.00 C ATOM 188 CG HIS A 13 40.990 45.118 13.487 1.00 0.00 C ATOM 189 ND1 HIS A 13 39.809 45.597 12.936 1.00 0.00 N ATOM 190 CD2 HIS A 13 40.803 43.832 14.023 1.00 0.00 C ATOM 191 CE1 HIS A 13 38.998 44.519 13.194 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.488 43.437 13.872 1.00 0.00 N ATOM 0 H HIS A 13 43.964 44.033 13.067 1.00 0.00 H new ATOM 0 HA HIS A 13 42.537 45.919 11.359 1.00 0.00 H new ATOM 0 HB2 HIS A 13 42.883 45.586 14.367 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.047 46.967 13.685 1.00 0.00 H new ATOM 0 HD2 HIS A 13 41.577 43.238 14.486 1.00 0.00 H new ATOM 0 HE1 HIS A 13 37.971 44.526 12.861 1.00 0.00 H new ATOM 0 HE2 HIS A 13 39.018 42.585 14.178 1.00 0.00 H new ATOM 200 N HIS A 14 45.257 47.044 12.949 1.00 0.00 N ATOM 201 CA HIS A 14 46.326 48.071 12.841 1.00 0.00 C ATOM 202 C HIS A 14 47.417 47.621 11.813 1.00 0.00 C ATOM 203 O HIS A 14 48.089 46.599 11.996 1.00 0.00 O ATOM 204 CB HIS A 14 46.889 48.320 14.267 1.00 0.00 C ATOM 205 CG HIS A 14 47.749 49.578 14.400 1.00 0.00 C ATOM 206 ND1 HIS A 14 49.131 49.590 14.273 1.00 0.00 N ATOM 207 CD2 HIS A 14 47.263 50.870 14.673 1.00 0.00 C ATOM 208 CE1 HIS A 14 49.357 50.927 14.477 1.00 0.00 C ATOM 209 NE2 HIS A 14 48.309 51.771 14.729 1.00 0.00 N ATOM 0 H HIS A 14 45.410 46.367 13.696 1.00 0.00 H new ATOM 0 HA HIS A 14 45.934 49.013 12.457 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.055 48.390 14.966 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.483 47.456 14.565 1.00 0.00 H new ATOM 0 HD2 HIS A 14 46.223 51.121 14.818 1.00 0.00 H new ATOM 0 HE1 HIS A 14 50.364 51.315 14.439 1.00 0.00 H new ATOM 0 HE2 HIS A 14 48.302 52.775 14.907 1.00 0.00 H new ATOM 217 N GLN A 15 47.593 48.403 10.735 1.00 0.00 N ATOM 218 CA GLN A 15 48.610 48.117 9.687 1.00 0.00 C ATOM 219 C GLN A 15 49.965 48.806 10.056 1.00 0.00 C ATOM 220 O GLN A 15 50.232 49.950 9.676 1.00 0.00 O ATOM 221 CB GLN A 15 47.977 48.551 8.333 1.00 0.00 C ATOM 222 CG GLN A 15 48.759 48.148 7.055 1.00 0.00 C ATOM 223 CD GLN A 15 48.105 48.665 5.765 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.265 49.814 5.371 1.00 0.00 O ATOM 225 NE2 GLN A 15 47.345 47.858 5.065 1.00 0.00 N ATOM 0 H GLN A 15 47.045 49.245 10.558 1.00 0.00 H new ATOM 0 HA GLN A 15 48.869 47.061 9.606 1.00 0.00 H new ATOM 0 HB2 GLN A 15 46.975 48.126 8.271 1.00 0.00 H new ATOM 0 HB3 GLN A 15 47.864 49.635 8.339 1.00 0.00 H new ATOM 0 HG2 GLN A 15 49.776 48.535 7.121 1.00 0.00 H new ATOM 0 HG3 GLN A 15 48.833 47.062 7.008 1.00 0.00 H new ATOM 0 HE21 GLN A 15 47.199 46.898 5.376 1.00 0.00 H new ATOM 0 HE22 GLN A 15 46.900 48.191 4.210 1.00 0.00 H new ATOM 234 N LYS A 16 50.825 48.091 10.810 1.00 0.00 N ATOM 235 CA LYS A 16 52.183 48.586 11.187 1.00 0.00 C ATOM 236 C LYS A 16 53.250 48.015 10.190 1.00 0.00 C ATOM 237 O LYS A 16 53.998 47.082 10.492 1.00 0.00 O ATOM 238 CB LYS A 16 52.397 48.253 12.693 1.00 0.00 C ATOM 239 CG LYS A 16 53.626 48.919 13.365 1.00 0.00 C ATOM 240 CD LYS A 16 53.775 48.510 14.852 1.00 0.00 C ATOM 241 CE LYS A 16 55.011 49.084 15.579 1.00 0.00 C ATOM 242 NZ LYS A 16 54.810 50.499 16.004 1.00 0.00 N ATOM 0 H LYS A 16 50.610 47.163 11.176 1.00 0.00 H new ATOM 0 HA LYS A 16 52.291 49.667 11.093 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.503 48.549 13.241 1.00 0.00 H new ATOM 0 HB3 LYS A 16 52.492 47.172 12.796 1.00 0.00 H new ATOM 0 HG2 LYS A 16 54.529 48.642 12.822 1.00 0.00 H new ATOM 0 HG3 LYS A 16 53.533 50.003 13.296 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.880 48.826 15.389 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.814 47.422 14.909 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.232 48.472 16.453 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.878 49.024 14.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.665 50.841 16.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.625 51.090 15.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 54.000 50.555 16.654 1.00 0.00 H new ATOM 256 N LEU A 17 53.272 48.602 8.982 1.00 0.00 N ATOM 257 CA LEU A 17 54.156 48.217 7.844 1.00 0.00 C ATOM 258 C LEU A 17 53.956 49.282 6.720 1.00 0.00 C ATOM 259 O LEU A 17 52.835 49.749 6.472 1.00 0.00 O ATOM 260 CB LEU A 17 54.033 46.738 7.335 1.00 0.00 C ATOM 261 CG LEU A 17 52.656 46.148 6.907 1.00 0.00 C ATOM 262 CD1 LEU A 17 52.217 46.553 5.487 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.688 44.607 6.958 1.00 0.00 C ATOM 0 H LEU A 17 52.659 49.384 8.752 1.00 0.00 H new ATOM 0 HA LEU A 17 55.184 48.220 8.206 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.703 46.638 6.481 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.424 46.095 8.124 1.00 0.00 H new ATOM 0 HG LEU A 17 51.940 46.562 7.617 1.00 0.00 H new ATOM 0 HD11 LEU A 17 51.250 46.103 5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 17 52.135 47.638 5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 17 52.955 46.205 4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.718 44.213 6.656 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.457 44.236 6.280 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.912 44.281 7.974 1.00 0.00 H new ATOM 275 N VAL A 18 55.036 49.682 6.023 1.00 0.00 N ATOM 276 CA VAL A 18 54.947 50.694 4.924 1.00 0.00 C ATOM 277 C VAL A 18 54.391 50.040 3.606 1.00 0.00 C ATOM 278 O VAL A 18 55.132 49.492 2.784 1.00 0.00 O ATOM 279 CB VAL A 18 56.281 51.518 4.844 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.524 50.778 4.298 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.113 52.845 4.072 1.00 0.00 C ATOM 0 H VAL A 18 55.979 49.330 6.190 1.00 0.00 H new ATOM 0 HA VAL A 18 54.198 51.458 5.132 1.00 0.00 H new ATOM 0 HB VAL A 18 56.484 51.707 5.898 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.378 51.455 4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 18 57.745 49.920 4.933 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.327 50.436 3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 18 57.065 53.375 4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.788 52.635 3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.367 53.464 4.570 1.00 0.00 H new ATOM 291 N PHE A 19 53.052 50.066 3.446 1.00 0.00 N ATOM 292 CA PHE A 19 52.352 49.416 2.305 1.00 0.00 C ATOM 293 C PHE A 19 52.445 50.280 1.006 1.00 0.00 C ATOM 294 O PHE A 19 52.233 51.498 1.023 1.00 0.00 O ATOM 295 CB PHE A 19 50.875 49.144 2.730 1.00 0.00 C ATOM 296 CG PHE A 19 50.088 48.176 1.822 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.097 46.799 2.077 1.00 0.00 C ATOM 298 CD2 PHE A 19 49.358 48.663 0.731 1.00 0.00 C ATOM 299 CE1 PHE A 19 49.391 45.925 1.251 1.00 0.00 C ATOM 300 CE2 PHE A 19 48.661 47.787 -0.098 1.00 0.00 C ATOM 301 CZ PHE A 19 48.676 46.420 0.164 1.00 0.00 C ATOM 0 H PHE A 19 52.423 50.534 4.098 1.00 0.00 H new ATOM 0 HA PHE A 19 52.835 48.469 2.064 1.00 0.00 H new ATOM 0 HB2 PHE A 19 50.875 48.744 3.744 1.00 0.00 H new ATOM 0 HB3 PHE A 19 50.344 50.095 2.763 1.00 0.00 H new ATOM 0 HD1 PHE A 19 50.654 46.412 2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 19 49.335 49.724 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 19 49.399 44.864 1.455 1.00 0.00 H new ATOM 0 HE2 PHE A 19 48.109 48.169 -0.944 1.00 0.00 H new ATOM 0 HZ PHE A 19 48.132 45.742 -0.477 1.00 0.00 H new ATOM 311 N PHE A 20 52.718 49.625 -0.131 1.00 0.00 N ATOM 312 CA PHE A 20 52.748 50.296 -1.459 1.00 0.00 C ATOM 313 C PHE A 20 51.322 50.275 -2.083 1.00 0.00 C ATOM 314 O PHE A 20 50.792 49.203 -2.397 1.00 0.00 O ATOM 315 CB PHE A 20 53.776 49.594 -2.392 1.00 0.00 C ATOM 316 CG PHE A 20 55.256 49.743 -1.993 1.00 0.00 C ATOM 317 CD1 PHE A 20 56.012 50.824 -2.458 1.00 0.00 C ATOM 318 CD2 PHE A 20 55.856 48.795 -1.157 1.00 0.00 C ATOM 319 CE1 PHE A 20 57.349 50.957 -2.087 1.00 0.00 C ATOM 320 CE2 PHE A 20 57.192 48.931 -0.785 1.00 0.00 C ATOM 321 CZ PHE A 20 57.937 50.011 -1.251 1.00 0.00 C ATOM 0 H PHE A 20 52.923 48.627 -0.168 1.00 0.00 H new ATOM 0 HA PHE A 20 53.060 51.333 -1.336 1.00 0.00 H new ATOM 0 HB2 PHE A 20 53.535 48.532 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 20 53.650 49.987 -3.401 1.00 0.00 H new ATOM 0 HD1 PHE A 20 55.558 51.558 -3.107 1.00 0.00 H new ATOM 0 HD2 PHE A 20 55.281 47.954 -0.798 1.00 0.00 H new ATOM 0 HE1 PHE A 20 57.929 51.794 -2.448 1.00 0.00 H new ATOM 0 HE2 PHE A 20 57.649 48.199 -0.136 1.00 0.00 H new ATOM 0 HZ PHE A 20 58.973 50.115 -0.964 1.00 0.00 H new ATOM 331 N ALA A 21 50.706 51.452 -2.297 1.00 0.00 N ATOM 332 CA ALA A 21 49.383 51.547 -2.981 1.00 0.00 C ATOM 333 C ALA A 21 49.462 51.500 -4.549 1.00 0.00 C ATOM 334 O ALA A 21 49.050 52.422 -5.260 1.00 0.00 O ATOM 335 CB ALA A 21 48.702 52.801 -2.399 1.00 0.00 C ATOM 0 H ALA A 21 51.093 52.352 -2.012 1.00 0.00 H new ATOM 0 HA ALA A 21 48.776 50.664 -2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 21 47.723 52.930 -2.860 1.00 0.00 H new ATOM 0 HB2 ALA A 21 48.584 52.684 -1.322 1.00 0.00 H new ATOM 0 HB3 ALA A 21 49.317 53.677 -2.603 1.00 0.00 H new ATOM 341 N GLU A 22 49.983 50.373 -5.058 1.00 0.00 N ATOM 342 CA GLU A 22 50.153 50.088 -6.508 1.00 0.00 C ATOM 343 C GLU A 22 49.768 48.593 -6.770 1.00 0.00 C ATOM 344 O GLU A 22 49.983 47.716 -5.920 1.00 0.00 O ATOM 345 CB GLU A 22 51.630 50.338 -6.941 1.00 0.00 C ATOM 346 CG GLU A 22 52.157 51.792 -6.818 1.00 0.00 C ATOM 347 CD GLU A 22 53.572 51.994 -7.342 1.00 0.00 C ATOM 348 OE1 GLU A 22 54.535 51.638 -6.629 1.00 0.00 O ATOM 349 OE2 GLU A 22 53.722 52.523 -8.463 1.00 0.00 O ATOM 0 H GLU A 22 50.309 49.610 -4.465 1.00 0.00 H new ATOM 0 HA GLU A 22 49.509 50.749 -7.089 1.00 0.00 H new ATOM 0 HB2 GLU A 22 52.273 49.692 -6.344 1.00 0.00 H new ATOM 0 HB3 GLU A 22 51.738 50.024 -7.979 1.00 0.00 H new ATOM 0 HG2 GLU A 22 51.484 52.457 -7.359 1.00 0.00 H new ATOM 0 HG3 GLU A 22 52.125 52.090 -5.770 1.00 0.00 H new