USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 103 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 85:sc= 0.688 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 20 LYS NZ :NH3+ -119:sc= -0.399 (180deg=-0.509) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 11.910 3.952 -10.291 1.00 41.22 N ATOM 119 CA LEU A 9 12.346 2.780 -11.041 1.00 33.02 C ATOM 120 C LEU A 9 11.869 2.851 -12.488 1.00 64.03 C ATOM 121 O LEU A 9 12.212 1.999 -13.308 1.00 4.54 O ATOM 122 CB LEU A 9 11.821 1.504 -10.381 1.00 73.34 C ATOM 123 CG LEU A 9 12.317 0.186 -10.977 1.00 72.30 C ATOM 124 CD1 LEU A 9 13.836 0.127 -10.951 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.722 -0.997 -10.227 1.00 22.44 C ATOM 0 HA LEU A 9 13.436 2.762 -11.038 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.092 1.527 -9.326 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.732 1.515 -10.431 1.00 73.34 H new ATOM 0 HG LEU A 9 11.990 0.133 -12.015 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.171 -0.818 -11.379 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.242 0.954 -11.534 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.185 0.203 -9.921 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.086 -1.926 -10.665 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.018 -0.950 -9.179 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.635 -0.964 -10.299 1.00 22.44 H new ATOM 137 N TYR A 10 11.077 3.873 -12.795 1.00 22.31 N ATOM 138 CA TYR A 10 10.553 4.055 -14.143 1.00 55.32 C ATOM 139 C TYR A 10 10.901 5.440 -14.680 1.00 11.10 C ATOM 140 O TYR A 10 10.858 5.679 -15.887 1.00 52.53 O ATOM 141 CB TYR A 10 9.036 3.858 -14.154 1.00 43.31 C ATOM 142 CG TYR A 10 8.562 2.862 -15.187 1.00 12.41 C ATOM 143 CD1 TYR A 10 8.911 1.520 -15.098 1.00 64.43 C ATOM 144 CD2 TYR A 10 7.766 3.262 -16.254 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.480 0.606 -16.040 1.00 12.11 C ATOM 146 CE2 TYR A 10 7.330 2.355 -17.200 1.00 2.40 C ATOM 147 CZ TYR A 10 7.690 1.028 -17.089 1.00 55.12 C ATOM 148 OH TYR A 10 7.259 0.122 -18.030 1.00 62.03 O ATOM 0 H TYR A 10 10.784 4.587 -12.129 1.00 22.31 H new ATOM 0 HA TYR A 10 11.014 3.308 -14.789 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.714 3.526 -13.167 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.555 4.818 -14.340 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.530 1.186 -14.278 1.00 64.43 H new ATOM 0 HD2 TYR A 10 7.483 4.300 -16.345 1.00 30.34 H new ATOM 0 HE1 TYR A 10 8.760 -0.434 -15.956 1.00 12.11 H new ATOM 0 HE2 TYR A 10 6.711 2.683 -18.022 1.00 2.40 H new ATOM 0 HH TYR A 10 6.712 0.582 -18.700 1.00 62.03 H new ATOM 158 N ARG A 11 11.246 6.349 -13.774 1.00 51.14 N ATOM 159 CA ARG A 11 11.602 7.711 -14.156 1.00 2.03 C ATOM 160 C ARG A 11 13.108 7.929 -14.051 1.00 11.24 C ATOM 161 O ARG A 11 13.674 8.635 -14.884 1.00 52.32 O ATOM 162 CB ARG A 11 10.867 8.719 -13.271 1.00 12.05 C ATOM 163 CG ARG A 11 10.176 9.825 -14.052 1.00 70.22 C ATOM 164 CD ARG A 11 8.722 9.977 -13.634 1.00 35.12 C ATOM 165 NE ARG A 11 7.860 8.991 -14.282 1.00 62.10 N ATOM 166 CZ ARG A 11 7.549 9.022 -15.573 1.00 1.24 C ATOM 167 NH1 ARG A 11 8.027 9.984 -16.350 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 6.759 8.089 -16.089 1.00 52.13 N ATOM 0 H ARG A 11 11.287 6.168 -12.771 1.00 51.14 H new ATOM 0 HA ARG A 11 11.302 7.861 -15.193 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.125 8.191 -12.672 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.578 9.166 -12.576 1.00 12.05 H new ATOM 0 HG2 ARG A 11 10.702 10.767 -13.894 1.00 70.22 H new ATOM 0 HG3 ARG A 11 10.228 9.606 -15.119 1.00 70.22 H new ATOM 0 HD2 ARG A 11 8.643 9.872 -12.552 1.00 35.12 H new ATOM 0 HD3 ARG A 11 8.376 10.980 -13.883 1.00 35.12 H new ATOM 0 HE ARG A 11 7.476 8.238 -13.712 1.00 62.10 H new ATOM 0 HH11 ARG A 11 8.635 10.702 -15.957 1.00 31.00 H new ATOM 0 HH12 ARG A 11 7.787 10.006 -17.341 1.00 31.00 H new ATOM 0 HH21 ARG A 11 6.390 7.347 -15.494 1.00 52.13 H new ATOM 0 HH22 ARG A 11 6.521 8.114 -17.080 1.00 52.13 H new ATOM 202 N ALA A 13 15.041 5.627 -14.274 1.00 63.10 N ATOM 203 CA ALA A 13 15.390 4.654 -15.301 1.00 71.44 C ATOM 204 C ALA A 13 15.310 5.273 -16.693 1.00 45.52 C ATOM 205 O ALA A 13 16.303 5.319 -17.420 1.00 13.03 O ATOM 206 CB ALA A 13 14.478 3.439 -15.209 1.00 52.42 C ATOM 0 HA ALA A 13 16.419 4.336 -15.131 1.00 71.44 H new ATOM 0 HB1 ALA A 13 14.750 2.720 -15.982 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.587 2.976 -14.228 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.443 3.750 -15.350 1.00 52.42 H new ATOM 212 N TYR A 14 14.124 5.746 -17.058 1.00 40.12 N ATOM 213 CA TYR A 14 13.914 6.359 -18.364 1.00 1.43 C ATOM 214 C TYR A 14 14.946 7.452 -18.624 1.00 5.12 C ATOM 215 O TYR A 14 15.264 7.762 -19.773 1.00 14.41 O ATOM 216 CB TYR A 14 12.503 6.941 -18.457 1.00 3.20 C ATOM 217 CG TYR A 14 11.650 6.295 -19.526 1.00 72.12 C ATOM 218 CD1 TYR A 14 12.023 6.343 -20.863 1.00 62.14 C ATOM 219 CD2 TYR A 14 10.472 5.635 -19.197 1.00 14.44 C ATOM 220 CE1 TYR A 14 11.247 5.754 -21.843 1.00 61.00 C ATOM 221 CE2 TYR A 14 9.691 5.042 -20.170 1.00 1.53 C ATOM 222 CZ TYR A 14 10.082 5.105 -21.491 1.00 12.13 C ATOM 223 OH TYR A 14 9.307 4.517 -22.464 1.00 1.44 O ATOM 0 H TYR A 14 13.293 5.717 -16.468 1.00 40.12 H new ATOM 0 HA TYR A 14 14.031 5.586 -19.123 1.00 1.43 H new ATOM 0 HB2 TYR A 14 12.008 6.828 -17.492 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.573 8.010 -18.657 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.935 6.849 -21.142 1.00 62.14 H new ATOM 0 HD2 TYR A 14 10.162 5.585 -18.164 1.00 14.44 H new ATOM 0 HE1 TYR A 14 11.551 5.802 -22.878 1.00 61.00 H new ATOM 0 HE2 TYR A 14 8.779 4.532 -19.898 1.00 1.53 H new ATOM 0 HH TYR A 14 8.522 4.101 -22.050 1.00 1.44 H new ATOM 233 N THR A 15 15.466 8.034 -17.548 1.00 35.31 N ATOM 234 CA THR A 15 16.461 9.093 -17.658 1.00 30.31 C ATOM 235 C THR A 15 17.850 8.519 -17.913 1.00 44.44 C ATOM 236 O THR A 15 18.669 9.131 -18.598 1.00 61.02 O ATOM 237 CB THR A 15 16.502 9.960 -16.385 1.00 14.15 C ATOM 238 OG1 THR A 15 15.263 10.661 -16.230 1.00 25.30 O ATOM 239 CG2 THR A 15 17.650 10.956 -16.445 1.00 35.54 C ATOM 0 H THR A 15 15.214 7.790 -16.590 1.00 35.31 H new ATOM 0 HA THR A 15 16.167 9.715 -18.503 1.00 30.31 H new ATOM 0 HB THR A 15 16.657 9.303 -15.529 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.614 10.082 -15.779 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.658 11.557 -15.535 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.594 10.418 -16.534 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.521 11.608 -17.309 1.00 35.54 H new ATOM 247 N MET A 16 18.108 7.339 -17.358 1.00 43.32 N ATOM 248 CA MET A 16 19.398 6.682 -17.527 1.00 2.21 C ATOM 249 C MET A 16 19.479 5.984 -18.882 1.00 60.51 C ATOM 250 O MET A 16 20.561 5.609 -19.334 1.00 22.22 O ATOM 251 CB MET A 16 19.630 5.669 -16.404 1.00 42.52 C ATOM 252 CG MET A 16 21.096 5.484 -16.045 1.00 40.33 C ATOM 253 SD MET A 16 21.562 6.376 -14.549 1.00 55.53 S ATOM 254 CE MET A 16 23.339 6.466 -14.748 1.00 52.21 C ATOM 0 H MET A 16 17.441 6.819 -16.788 1.00 43.32 H new ATOM 0 HA MET A 16 20.175 7.445 -17.484 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.085 5.991 -15.517 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.213 4.707 -16.702 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.302 4.422 -15.909 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.715 5.825 -16.875 1.00 40.33 H new ATOM 0 HE1 MET A 16 23.774 6.992 -13.898 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.751 5.458 -14.800 1.00 52.21 H new ATOM 0 HE3 MET A 16 23.576 7.003 -15.667 1.00 52.21 H new ATOM 264 N VAL A 17 18.328 5.814 -19.524 1.00 42.42 N ATOM 265 CA VAL A 17 18.269 5.162 -20.827 1.00 40.45 C ATOM 266 C VAL A 17 18.619 6.137 -21.946 1.00 3.13 C ATOM 267 O VAL A 17 19.330 5.788 -22.889 1.00 4.12 O ATOM 268 CB VAL A 17 16.873 4.569 -21.095 1.00 33.43 C ATOM 269 CG1 VAL A 17 16.911 3.635 -22.295 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.357 3.844 -19.862 1.00 51.33 C ATOM 0 H VAL A 17 17.424 6.119 -19.163 1.00 42.42 H new ATOM 0 HA VAL A 17 19.001 4.355 -20.811 1.00 40.45 H new ATOM 0 HB VAL A 17 16.188 5.386 -21.322 1.00 33.43 H new ATOM 0 HG11 VAL A 17 15.916 3.226 -22.469 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.235 4.188 -23.177 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.609 2.821 -22.100 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.370 3.431 -20.069 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.041 3.036 -19.602 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.290 4.544 -19.029 1.00 51.33 H new ATOM 280 N LEU A 18 18.114 7.361 -21.835 1.00 71.13 N ATOM 281 CA LEU A 18 18.373 8.389 -22.837 1.00 34.34 C ATOM 282 C LEU A 18 19.852 8.760 -22.867 1.00 3.44 C ATOM 283 O LEU A 18 20.411 9.043 -23.927 1.00 21.13 O ATOM 284 CB LEU A 18 17.529 9.632 -22.551 1.00 53.32 C ATOM 285 CG LEU A 18 16.067 9.381 -22.183 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.630 10.312 -21.063 1.00 43.10 C ATOM 287 CD2 LEU A 18 15.173 9.554 -23.403 1.00 22.12 C ATOM 0 H LEU A 18 17.523 7.666 -21.061 1.00 71.13 H new ATOM 0 HA LEU A 18 18.098 7.988 -23.813 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.998 10.185 -21.737 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.556 10.275 -23.431 1.00 53.32 H new ATOM 0 HG LEU A 18 15.972 8.354 -21.830 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.586 10.118 -20.815 1.00 43.10 H new ATOM 0 HD12 LEU A 18 16.250 10.139 -20.183 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.740 11.347 -21.387 1.00 43.10 H new ATOM 0 HD21 LEU A 18 14.136 9.372 -23.123 1.00 22.12 H new ATOM 0 HD22 LEU A 18 15.272 10.570 -23.786 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.470 8.845 -24.175 1.00 22.12 H new ATOM 299 N HIS A 19 20.482 8.755 -21.696 1.00 65.10 N ATOM 300 CA HIS A 19 21.898 9.088 -21.588 1.00 14.04 C ATOM 301 C HIS A 19 22.767 7.863 -21.856 1.00 42.11 C ATOM 302 O HIS A 19 23.777 7.945 -22.554 1.00 73.04 O ATOM 303 CB HIS A 19 22.207 9.654 -20.202 1.00 72.13 C ATOM 304 CG HIS A 19 23.662 9.923 -19.975 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.490 10.450 -20.944 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.437 9.737 -18.881 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.711 10.574 -20.456 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.706 10.149 -19.205 1.00 43.34 N ATOM 0 H HIS A 19 20.034 8.524 -20.809 1.00 65.10 H new ATOM 0 HA HIS A 19 22.126 9.844 -22.339 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.649 10.580 -20.064 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.853 8.953 -19.446 1.00 72.13 H new ATOM 0 HD2 HIS A 19 24.117 9.338 -17.930 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.568 10.958 -20.989 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.513 10.130 -18.582 1.00 43.34 H new ATOM 316 N LYS A 20 22.367 6.726 -21.295 1.00 41.52 N ATOM 317 CA LYS A 20 23.107 5.483 -21.472 1.00 33.23 C ATOM 318 C LYS A 20 24.596 5.695 -21.216 1.00 32.52 C ATOM 319 O LYS A 20 25.120 5.293 -20.177 1.00 22.35 O ATOM 320 CB LYS A 20 22.895 4.936 -22.886 1.00 45.13 C ATOM 321 CG LYS A 20 23.052 3.428 -22.984 1.00 11.12 C ATOM 322 CD LYS A 20 21.712 2.720 -22.881 1.00 31.21 C ATOM 323 CE LYS A 20 21.043 2.984 -21.541 1.00 51.30 C ATOM 324 NZ LYS A 20 21.817 2.400 -20.411 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.533 6.641 -20.713 1.00 41.52 H new ATOM 0 HA LYS A 20 22.731 4.759 -20.749 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.897 5.212 -23.228 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.606 5.412 -23.561 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.528 3.172 -23.930 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.712 3.078 -22.190 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.059 3.055 -23.687 1.00 31.21 H new ATOM 0 HD3 LYS A 20 21.855 1.647 -23.012 1.00 31.21 H new ATOM 0 HE2 LYS A 20 20.938 4.059 -21.393 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.037 2.564 -21.548 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.232 1.696 -19.917 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 22.675 1.941 -20.778 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.085 3.154 -19.747 1.00 52.12 H new