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 86:sc= 0.56 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) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -3.21! (180deg=-3.59!) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 11.977 3.982 -10.317 1.00 41.22 N ATOM 119 CA LEU A 9 12.432 2.864 -11.136 1.00 33.02 C ATOM 120 C LEU A 9 11.906 2.985 -12.562 1.00 64.03 C ATOM 121 O LEU A 9 12.244 2.179 -13.430 1.00 4.54 O ATOM 122 CB LEU A 9 11.977 1.539 -10.522 1.00 73.34 C ATOM 123 CG LEU A 9 12.509 0.272 -11.192 1.00 72.30 C ATOM 124 CD1 LEU A 9 14.030 0.279 -11.217 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.992 -0.968 -10.476 1.00 22.44 C ATOM 0 HA LEU A 9 13.521 2.887 -11.168 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.277 1.525 -9.474 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.888 1.507 -10.543 1.00 73.34 H new ATOM 0 HG LEU A 9 12.149 0.250 -12.221 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.390 -0.631 -11.698 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.381 1.147 -11.775 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.410 0.325 -10.197 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.381 -1.860 -10.967 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.322 -0.952 -9.437 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.903 -0.981 -10.511 1.00 22.44 H new ATOM 137 N TYR A 10 11.079 3.997 -12.799 1.00 22.31 N ATOM 138 CA TYR A 10 10.506 4.223 -14.120 1.00 55.32 C ATOM 139 C TYR A 10 10.840 5.623 -14.627 1.00 11.10 C ATOM 140 O TYR A 10 10.798 5.887 -15.829 1.00 52.53 O ATOM 141 CB TYR A 10 8.988 4.032 -14.081 1.00 43.31 C ATOM 142 CG TYR A 10 8.491 2.944 -15.006 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.065 1.678 -14.994 1.00 30.34 C ATOM 144 CD2 TYR A 10 7.447 3.182 -15.891 1.00 64.43 C ATOM 145 CE1 TYR A 10 8.614 0.682 -15.838 1.00 2.40 C ATOM 146 CE2 TYR A 10 6.989 2.191 -16.738 1.00 12.11 C ATOM 147 CZ TYR A 10 7.575 0.943 -16.708 1.00 55.12 C ATOM 148 OH TYR A 10 7.123 -0.047 -17.549 1.00 62.03 O ATOM 0 H TYR A 10 10.790 4.674 -12.093 1.00 22.31 H new ATOM 0 HA TYR A 10 10.940 3.495 -14.805 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.686 3.796 -13.061 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.505 4.972 -14.347 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.877 1.470 -14.313 1.00 30.34 H new ATOM 0 HD2 TYR A 10 6.986 4.158 -15.917 1.00 64.43 H new ATOM 0 HE1 TYR A 10 9.072 -0.296 -15.817 1.00 2.40 H new ATOM 0 HE2 TYR A 10 6.176 2.393 -17.420 1.00 12.11 H new ATOM 0 HH TYR A 10 6.387 0.299 -18.096 1.00 62.03 H new ATOM 158 N ARG A 11 11.173 6.516 -13.701 1.00 51.14 N ATOM 159 CA ARG A 11 11.514 7.889 -14.052 1.00 2.03 C ATOM 160 C ARG A 11 13.018 8.120 -13.944 1.00 11.24 C ATOM 161 O ARG A 11 13.576 8.850 -14.762 1.00 52.32 O ATOM 162 CB ARG A 11 10.770 8.870 -13.144 1.00 12.05 C ATOM 163 CG ARG A 11 10.047 9.973 -13.901 1.00 70.22 C ATOM 164 CD ARG A 11 8.737 9.476 -14.492 1.00 35.12 C ATOM 165 NE ARG A 11 8.782 9.417 -15.950 1.00 62.10 N ATOM 166 CZ ARG A 11 7.744 9.073 -16.704 1.00 1.24 C ATOM 167 NH1 ARG A 11 6.586 8.759 -16.140 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 7.863 9.042 -18.026 1.00 52.13 N ATOM 0 H ARG A 11 11.214 6.313 -12.702 1.00 51.14 H new ATOM 0 HA ARG A 11 11.211 8.059 -15.085 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.046 8.319 -12.543 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.481 9.322 -12.452 1.00 12.05 H new ATOM 0 HG2 ARG A 11 9.851 10.809 -13.229 1.00 70.22 H new ATOM 0 HG3 ARG A 11 10.688 10.349 -14.698 1.00 70.22 H new ATOM 0 HD2 ARG A 11 8.513 8.485 -14.096 1.00 35.12 H new ATOM 0 HD3 ARG A 11 7.926 10.134 -14.181 1.00 35.12 H new ATOM 0 HE ARG A 11 9.659 9.653 -16.415 1.00 62.10 H new ATOM 0 HH11 ARG A 11 6.491 8.781 -15.125 1.00 31.00 H new ATOM 0 HH12 ARG A 11 5.790 8.495 -16.721 1.00 31.00 H new ATOM 0 HH21 ARG A 11 8.752 9.283 -18.464 1.00 52.13 H new ATOM 0 HH22 ARG A 11 7.065 8.778 -18.604 1.00 52.13 H new ATOM 202 N ALA A 13 14.944 5.798 -14.158 1.00 63.10 N ATOM 203 CA ALA A 13 15.296 4.798 -15.158 1.00 71.44 C ATOM 204 C ALA A 13 15.255 5.389 -16.563 1.00 45.52 C ATOM 205 O ALA A 13 16.264 5.408 -17.269 1.00 13.03 O ATOM 206 CB ALA A 13 14.361 3.602 -15.059 1.00 52.42 C ATOM 0 HA ALA A 13 16.315 4.466 -14.962 1.00 71.44 H new ATOM 0 HB1 ALA A 13 14.635 2.863 -15.812 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.443 3.158 -14.067 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.335 3.928 -15.227 1.00 52.42 H new ATOM 212 N TYR A 14 14.083 5.870 -16.964 1.00 40.12 N ATOM 213 CA TYR A 14 13.910 6.459 -18.286 1.00 1.43 C ATOM 214 C TYR A 14 14.967 7.527 -18.550 1.00 5.12 C ATOM 215 O TYR A 14 15.325 7.795 -19.697 1.00 14.41 O ATOM 216 CB TYR A 14 12.512 7.065 -18.419 1.00 3.20 C ATOM 217 CG TYR A 14 11.929 6.945 -19.809 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.649 5.701 -20.361 1.00 14.44 C ATOM 219 CD2 TYR A 14 11.660 8.075 -20.571 1.00 62.14 C ATOM 220 CE1 TYR A 14 11.117 5.586 -21.631 1.00 1.53 C ATOM 221 CE2 TYR A 14 11.127 7.970 -21.841 1.00 61.00 C ATOM 222 CZ TYR A 14 10.858 6.724 -22.367 1.00 12.13 C ATOM 223 OH TYR A 14 10.328 6.615 -23.632 1.00 1.44 O ATOM 0 H TYR A 14 13.239 5.863 -16.392 1.00 40.12 H new ATOM 0 HA TYR A 14 14.027 5.667 -19.026 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.844 6.575 -17.711 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.554 8.118 -18.142 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.851 4.808 -19.787 1.00 14.44 H new ATOM 0 HD2 TYR A 14 11.871 9.053 -20.163 1.00 62.14 H new ATOM 0 HE1 TYR A 14 10.905 4.611 -22.045 1.00 1.53 H new ATOM 0 HE2 TYR A 14 10.922 8.859 -22.419 1.00 61.00 H new ATOM 0 HH TYR A 14 10.205 7.509 -24.013 1.00 1.44 H new ATOM 233 N THR A 15 15.465 8.135 -17.477 1.00 35.31 N ATOM 234 CA THR A 15 16.480 9.174 -17.590 1.00 30.31 C ATOM 235 C THR A 15 17.864 8.570 -17.802 1.00 44.44 C ATOM 236 O THR A 15 18.705 9.150 -18.488 1.00 61.02 O ATOM 237 CB THR A 15 16.510 10.069 -16.336 1.00 14.15 C ATOM 238 OG1 THR A 15 15.276 10.785 -16.216 1.00 25.30 O ATOM 239 CG2 THR A 15 17.669 11.052 -16.400 1.00 35.54 C ATOM 0 H THR A 15 15.181 7.925 -16.520 1.00 35.31 H new ATOM 0 HA THR A 15 16.215 9.782 -18.455 1.00 30.31 H new ATOM 0 HB THR A 15 16.645 9.430 -15.463 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.621 10.231 -15.742 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.669 11.673 -15.504 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.609 10.503 -16.462 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.561 11.686 -17.280 1.00 35.54 H new ATOM 247 N MET A 16 18.092 7.403 -17.210 1.00 43.32 N ATOM 248 CA MET A 16 19.374 6.719 -17.337 1.00 2.21 C ATOM 249 C MET A 16 19.476 6.000 -18.678 1.00 60.51 C ATOM 250 O MET A 16 20.563 5.605 -19.100 1.00 22.22 O ATOM 251 CB MET A 16 19.559 5.720 -16.194 1.00 42.52 C ATOM 252 CG MET A 16 20.855 4.931 -16.280 1.00 40.33 C ATOM 253 SD MET A 16 21.156 3.926 -14.813 1.00 55.53 S ATOM 254 CE MET A 16 22.903 3.577 -14.994 1.00 52.21 C ATOM 0 H MET A 16 17.406 6.911 -16.638 1.00 43.32 H new ATOM 0 HA MET A 16 20.164 7.468 -17.286 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.532 6.257 -15.246 1.00 42.52 H new ATOM 0 HB3 MET A 16 18.720 5.025 -16.191 1.00 42.52 H new ATOM 0 HG2 MET A 16 20.825 4.286 -17.158 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.687 5.621 -16.420 1.00 40.33 H new ATOM 0 HE1 MET A 16 23.239 2.962 -14.160 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.073 3.044 -15.930 1.00 52.21 H new ATOM 0 HE3 MET A 16 23.462 4.513 -15.003 1.00 52.21 H new ATOM 264 N VAL A 17 18.338 5.834 -19.344 1.00 42.42 N ATOM 265 CA VAL A 17 18.300 5.163 -20.638 1.00 40.45 C ATOM 266 C VAL A 17 18.682 6.117 -21.763 1.00 3.13 C ATOM 267 O VAL A 17 19.413 5.749 -22.684 1.00 4.12 O ATOM 268 CB VAL A 17 16.904 4.578 -20.926 1.00 33.43 C ATOM 269 CG1 VAL A 17 16.961 3.615 -22.102 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.349 3.890 -19.689 1.00 51.33 C ATOM 0 H VAL A 17 17.430 6.155 -19.009 1.00 42.42 H new ATOM 0 HA VAL A 17 19.024 4.350 -20.594 1.00 40.45 H new ATOM 0 HB VAL A 17 16.234 5.396 -21.190 1.00 33.43 H new ATOM 0 HG11 VAL A 17 15.966 3.212 -22.291 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.312 4.143 -22.988 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.645 2.799 -21.871 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.363 3.483 -19.911 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.017 3.081 -19.392 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.269 4.612 -18.876 1.00 51.33 H new ATOM 280 N LEU A 18 18.184 7.346 -21.684 1.00 71.13 N ATOM 281 CA LEU A 18 18.473 8.356 -22.696 1.00 34.34 C ATOM 282 C LEU A 18 19.961 8.690 -22.723 1.00 3.44 C ATOM 283 O LEU A 18 20.533 8.943 -23.784 1.00 21.13 O ATOM 284 CB LEU A 18 17.659 9.623 -22.428 1.00 53.32 C ATOM 285 CG LEU A 18 16.184 9.413 -22.083 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.758 10.354 -20.967 1.00 43.10 C ATOM 287 CD2 LEU A 18 15.314 9.615 -23.315 1.00 22.12 C ATOM 0 H LEU A 18 17.578 7.667 -20.929 1.00 71.13 H new ATOM 0 HA LEU A 18 18.193 7.951 -23.668 1.00 34.34 H new ATOM 0 HB2 LEU A 18 18.129 10.166 -21.608 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.718 10.262 -23.309 1.00 53.32 H new ATOM 0 HG LEU A 18 16.054 8.388 -21.736 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.706 10.190 -20.735 1.00 43.10 H new ATOM 0 HD12 LEU A 18 16.360 10.161 -20.079 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.903 11.386 -21.286 1.00 43.10 H new ATOM 0 HD21 LEU A 18 14.268 9.462 -23.051 1.00 22.12 H new ATOM 0 HD22 LEU A 18 15.448 10.629 -23.693 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.602 8.900 -24.085 1.00 22.12 H new ATOM 299 N HIS A 19 20.584 8.687 -21.548 1.00 65.10 N ATOM 300 CA HIS A 19 22.007 8.987 -21.437 1.00 14.04 C ATOM 301 C HIS A 19 22.846 7.736 -21.680 1.00 42.11 C ATOM 302 O HIS A 19 23.889 7.792 -22.333 1.00 73.04 O ATOM 303 CB HIS A 19 22.321 9.565 -20.057 1.00 72.13 C ATOM 304 CG HIS A 19 23.786 9.753 -19.806 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.586 10.561 -20.586 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.595 9.233 -18.853 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.823 10.529 -20.125 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.855 9.730 -19.073 1.00 43.34 N ATOM 0 H HIS A 19 20.126 8.480 -20.660 1.00 65.10 H new ATOM 0 HA HIS A 19 22.258 9.726 -22.198 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.816 10.525 -19.951 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.912 8.904 -19.293 1.00 72.13 H new ATOM 0 HD2 HIS A 19 24.303 8.553 -18.066 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.665 11.065 -20.538 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.682 9.517 -18.515 1.00 43.34 H new ATOM 316 N LYS A 20 22.386 6.608 -21.150 1.00 41.52 N ATOM 317 CA LYS A 20 23.093 5.343 -21.309 1.00 33.23 C ATOM 318 C LYS A 20 24.579 5.508 -21.007 1.00 32.52 C ATOM 319 O LYS A 20 25.178 4.680 -20.320 1.00 22.35 O ATOM 320 CB LYS A 20 22.907 4.806 -22.731 1.00 45.13 C ATOM 321 CG LYS A 20 23.073 3.300 -22.839 1.00 11.12 C ATOM 322 CD LYS A 20 21.734 2.586 -22.772 1.00 31.21 C ATOM 323 CE LYS A 20 21.013 2.875 -21.465 1.00 51.30 C ATOM 324 NZ LYS A 20 19.740 2.110 -21.352 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.526 6.544 -20.606 1.00 41.52 H new ATOM 0 HA LYS A 20 22.673 4.630 -20.600 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.914 5.080 -23.087 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.627 5.291 -23.390 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.571 3.054 -23.777 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.716 2.945 -22.034 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.111 2.900 -23.610 1.00 31.21 H new ATOM 0 HD3 LYS A 20 21.888 1.512 -22.874 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.664 2.623 -20.628 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.803 3.942 -21.395 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 19.131 2.553 -20.635 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 19.251 2.112 -22.270 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 19.948 1.130 -21.072 1.00 52.12 H new