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 84:sc= 1.05 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0876 K(o=-0.088,f=-0.69) USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= -3.16! (180deg=-3.94!) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.272 3.554 -10.110 1.00 41.22 N ATOM 119 CA LEU A 9 12.711 2.345 -10.797 1.00 33.02 C ATOM 120 C LEU A 9 12.234 2.338 -12.246 1.00 64.03 C ATOM 121 O LEU A 9 12.587 1.450 -13.023 1.00 4.54 O ATOM 122 CB LEU A 9 12.189 1.104 -10.071 1.00 73.34 C ATOM 123 CG LEU A 9 12.684 -0.242 -10.602 1.00 72.30 C ATOM 124 CD1 LEU A 9 14.203 -0.303 -10.570 1.00 3.40 C ATOM 125 CD2 LEU A 9 12.086 -1.386 -9.795 1.00 22.44 C ATOM 0 HA LEU A 9 13.801 2.330 -10.792 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.464 1.180 -9.019 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.100 1.112 -10.117 1.00 73.34 H new ATOM 0 HG LEU A 9 12.358 -0.344 -11.637 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.536 -1.268 -10.951 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.612 0.494 -11.191 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.551 -0.179 -9.544 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.449 -2.336 -10.187 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.381 -1.288 -8.750 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.999 -1.354 -9.869 1.00 22.44 H new ATOM 137 N TYR A 10 11.433 3.335 -12.604 1.00 22.31 N ATOM 138 CA TYR A 10 10.907 3.444 -13.960 1.00 55.32 C ATOM 139 C TYR A 10 11.222 4.812 -14.557 1.00 11.10 C ATOM 140 O TYR A 10 11.151 5.003 -15.772 1.00 52.53 O ATOM 141 CB TYR A 10 9.396 3.208 -13.964 1.00 43.31 C ATOM 142 CG TYR A 10 8.936 2.250 -15.040 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.110 2.549 -16.385 1.00 30.34 C ATOM 144 CD2 TYR A 10 8.327 1.046 -14.710 1.00 64.43 C ATOM 145 CE1 TYR A 10 8.690 1.677 -17.371 1.00 2.40 C ATOM 146 CE2 TYR A 10 7.905 0.167 -15.689 1.00 12.11 C ATOM 147 CZ TYR A 10 8.089 0.487 -17.017 1.00 55.12 C ATOM 148 OH TYR A 10 7.670 -0.385 -17.996 1.00 62.03 O ATOM 0 H TYR A 10 11.134 4.079 -11.974 1.00 22.31 H new ATOM 0 HA TYR A 10 11.388 2.681 -14.572 1.00 55.32 H new ATOM 0 HB2 TYR A 10 9.095 2.820 -12.991 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.888 4.163 -14.098 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.582 3.479 -16.665 1.00 30.34 H new ATOM 0 HD2 TYR A 10 8.181 0.793 -13.670 1.00 64.43 H new ATOM 0 HE1 TYR A 10 8.831 1.926 -18.412 1.00 2.40 H new ATOM 0 HE2 TYR A 10 7.434 -0.765 -15.415 1.00 12.11 H new ATOM 0 HH TYR A 10 7.269 -1.176 -17.579 1.00 62.03 H new ATOM 158 N ARG A 11 11.570 5.761 -13.695 1.00 51.14 N ATOM 159 CA ARG A 11 11.895 7.112 -14.136 1.00 2.03 C ATOM 160 C ARG A 11 13.399 7.361 -14.063 1.00 11.24 C ATOM 161 O ARG A 11 13.937 8.052 -14.926 1.00 52.32 O ATOM 162 CB ARG A 11 11.155 8.143 -13.281 1.00 12.05 C ATOM 163 CG ARG A 11 10.339 9.135 -14.094 1.00 70.22 C ATOM 164 CD ARG A 11 9.339 9.880 -13.223 1.00 35.12 C ATOM 165 NE ARG A 11 8.072 9.162 -13.108 1.00 62.10 N ATOM 166 CZ ARG A 11 7.044 9.598 -12.390 1.00 1.24 C ATOM 167 NH1 ARG A 11 7.131 10.742 -11.726 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 5.924 8.888 -12.334 1.00 52.13 N ATOM 0 H ARG A 11 11.634 5.619 -12.687 1.00 51.14 H new ATOM 0 HA ARG A 11 11.577 7.214 -15.173 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.493 7.621 -12.590 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.880 8.690 -12.678 1.00 12.05 H new ATOM 0 HG2 ARG A 11 11.007 9.849 -14.575 1.00 70.22 H new ATOM 0 HG3 ARG A 11 9.810 8.608 -14.888 1.00 70.22 H new ATOM 0 HD2 ARG A 11 9.763 10.028 -12.230 1.00 35.12 H new ATOM 0 HD3 ARG A 11 9.158 10.869 -13.643 1.00 35.12 H new ATOM 0 HE ARG A 11 7.972 8.278 -13.606 1.00 62.10 H new ATOM 0 HH11 ARG A 11 7.990 11.291 -11.766 1.00 31.00 H new ATOM 0 HH12 ARG A 11 6.339 11.074 -11.175 1.00 31.00 H new ATOM 0 HH21 ARG A 11 5.853 8.007 -12.843 1.00 52.13 H new ATOM 0 HH22 ARG A 11 5.135 9.224 -11.782 1.00 52.13 H new ATOM 202 N ALA A 13 15.388 5.182 -14.374 1.00 63.10 N ATOM 203 CA ALA A 13 15.739 4.268 -15.454 1.00 71.44 C ATOM 204 C ALA A 13 15.559 4.932 -16.815 1.00 45.52 C ATOM 205 O ALA A 13 16.519 5.097 -17.567 1.00 13.03 O ATOM 206 CB ALA A 13 14.900 3.001 -15.367 1.00 52.42 C ATOM 0 HA ALA A 13 16.790 4.002 -15.345 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.173 2.328 -16.180 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.082 2.509 -14.411 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.844 3.258 -15.448 1.00 52.42 H new ATOM 212 N TYR A 14 14.324 5.309 -17.125 1.00 40.12 N ATOM 213 CA TYR A 14 14.018 5.951 -18.398 1.00 1.43 C ATOM 214 C TYR A 14 14.941 7.141 -18.643 1.00 5.12 C ATOM 215 O TYR A 14 15.208 7.510 -19.787 1.00 14.41 O ATOM 216 CB TYR A 14 12.559 6.410 -18.424 1.00 3.20 C ATOM 217 CG TYR A 14 11.730 5.734 -19.493 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.735 6.200 -20.801 1.00 62.14 C ATOM 219 CD2 TYR A 14 10.944 4.627 -19.194 1.00 14.44 C ATOM 220 CE1 TYR A 14 10.979 5.586 -21.781 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.186 4.006 -20.168 1.00 1.53 C ATOM 222 CZ TYR A 14 10.207 4.489 -21.460 1.00 12.13 C ATOM 223 OH TYR A 14 9.454 3.874 -22.433 1.00 1.44 O ATOM 0 H TYR A 14 13.518 5.181 -16.513 1.00 40.12 H new ATOM 0 HA TYR A 14 14.177 5.221 -19.192 1.00 1.43 H new ATOM 0 HB2 TYR A 14 12.109 6.216 -17.450 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.529 7.488 -18.580 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.340 7.057 -21.057 1.00 62.14 H new ATOM 0 HD2 TYR A 14 10.926 4.246 -18.184 1.00 14.44 H new ATOM 0 HE1 TYR A 14 10.992 5.963 -22.793 1.00 61.00 H new ATOM 0 HE2 TYR A 14 9.580 3.147 -19.919 1.00 1.53 H new ATOM 0 HH TYR A 14 8.970 3.117 -22.042 1.00 1.44 H new ATOM 233 N THR A 15 15.426 7.739 -17.559 1.00 35.31 N ATOM 234 CA THR A 15 16.318 8.887 -17.654 1.00 30.31 C ATOM 235 C THR A 15 17.746 8.450 -17.960 1.00 44.44 C ATOM 236 O THR A 15 18.489 9.158 -18.639 1.00 61.02 O ATOM 237 CB THR A 15 16.314 9.711 -16.353 1.00 14.15 C ATOM 238 OG1 THR A 15 15.020 10.289 -16.143 1.00 25.30 O ATOM 239 CG2 THR A 15 17.363 10.811 -16.405 1.00 35.54 C ATOM 0 H THR A 15 15.215 7.447 -16.605 1.00 35.31 H new ATOM 0 HA THR A 15 15.948 9.508 -18.470 1.00 30.31 H new ATOM 0 HB THR A 15 16.552 9.043 -15.526 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.438 9.636 -15.701 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.341 11.379 -15.475 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.350 10.367 -16.535 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.151 11.476 -17.242 1.00 35.54 H new ATOM 247 N MET A 16 18.122 7.279 -17.456 1.00 43.32 N ATOM 248 CA MET A 16 19.462 6.747 -17.678 1.00 2.21 C ATOM 249 C MET A 16 19.576 6.123 -19.066 1.00 60.51 C ATOM 250 O MET A 16 20.677 5.875 -19.557 1.00 22.22 O ATOM 251 CB MET A 16 19.805 5.708 -16.609 1.00 42.52 C ATOM 252 CG MET A 16 21.299 5.500 -16.422 1.00 40.33 C ATOM 253 SD MET A 16 21.900 6.154 -14.853 1.00 55.53 S ATOM 254 CE MET A 16 23.146 7.308 -15.422 1.00 52.21 C ATOM 0 H MET A 16 17.518 6.681 -16.892 1.00 43.32 H new ATOM 0 HA MET A 16 20.170 7.573 -17.611 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.368 6.017 -15.660 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.345 4.757 -16.877 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.523 4.435 -16.477 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.834 5.981 -17.241 1.00 40.33 H new ATOM 0 HE1 MET A 16 23.610 7.794 -14.564 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.906 6.772 -15.990 1.00 52.21 H new ATOM 0 HE3 MET A 16 22.681 8.061 -16.058 1.00 52.21 H new ATOM 264 N VAL A 17 18.431 5.872 -19.692 1.00 42.42 N ATOM 265 CA VAL A 17 18.402 5.277 -21.023 1.00 40.45 C ATOM 266 C VAL A 17 18.625 6.332 -22.101 1.00 3.13 C ATOM 267 O VAL A 17 19.347 6.101 -23.072 1.00 4.12 O ATOM 268 CB VAL A 17 17.065 4.562 -21.290 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.168 3.678 -22.524 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.645 3.748 -20.075 1.00 51.33 C ATOM 0 H VAL A 17 17.511 6.071 -19.299 1.00 42.42 H new ATOM 0 HA VAL A 17 19.210 4.546 -21.060 1.00 40.45 H new ATOM 0 HB VAL A 17 16.301 5.316 -21.476 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.213 3.181 -22.696 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.420 4.290 -23.390 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.945 2.929 -22.371 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.698 3.249 -20.281 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.408 3.001 -19.856 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.528 4.410 -19.217 1.00 51.33 H new ATOM 280 N LEU A 18 18.002 7.492 -21.924 1.00 71.13 N ATOM 281 CA LEU A 18 18.132 8.585 -22.881 1.00 34.34 C ATOM 282 C LEU A 18 19.573 9.080 -22.950 1.00 3.44 C ATOM 283 O LEU A 18 20.062 9.455 -24.016 1.00 21.13 O ATOM 284 CB LEU A 18 17.203 9.738 -22.499 1.00 53.32 C ATOM 285 CG LEU A 18 15.777 9.348 -22.105 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.309 10.171 -20.915 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.831 9.524 -23.283 1.00 22.12 C ATOM 0 H LEU A 18 17.402 7.700 -21.126 1.00 71.13 H new ATOM 0 HA LEU A 18 17.849 8.209 -23.864 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.653 10.281 -21.668 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.150 10.430 -23.340 1.00 53.32 H new ATOM 0 HG LEU A 18 15.774 8.297 -21.817 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.293 9.880 -20.649 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.971 9.994 -20.067 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.327 11.229 -21.175 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.821 9.242 -22.984 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.837 10.566 -23.602 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.156 8.890 -24.108 1.00 22.12 H new ATOM 299 N HIS A 19 20.250 9.076 -21.805 1.00 65.10 N ATOM 300 CA HIS A 19 21.637 9.522 -21.735 1.00 14.04 C ATOM 301 C HIS A 19 22.591 8.387 -22.093 1.00 42.11 C ATOM 302 O HIS A 19 23.589 8.595 -22.784 1.00 73.04 O ATOM 303 CB HIS A 19 21.955 10.050 -20.336 1.00 72.13 C ATOM 304 CG HIS A 19 23.400 10.390 -20.139 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.197 10.903 -21.141 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.192 10.289 -19.045 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.416 11.102 -20.673 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.440 10.738 -19.403 1.00 43.34 N ATOM 0 H HIS A 19 19.860 8.769 -20.914 1.00 65.10 H new ATOM 0 HA HIS A 19 21.771 10.327 -22.458 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.352 10.938 -20.146 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.662 9.302 -19.599 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.897 9.924 -18.072 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.251 11.495 -21.233 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.253 10.783 -18.788 1.00 43.34 H new ATOM 316 N LYS A 20 22.280 7.186 -21.617 1.00 41.52 N ATOM 317 CA LYS A 20 23.108 6.017 -21.886 1.00 33.23 C ATOM 318 C LYS A 20 24.581 6.325 -21.636 1.00 32.52 C ATOM 319 O LYS A 20 24.928 7.003 -20.668 1.00 22.35 O ATOM 320 CB LYS A 20 22.912 5.549 -23.329 1.00 45.13 C ATOM 321 CG LYS A 20 23.231 4.079 -23.540 1.00 11.12 C ATOM 322 CD LYS A 20 21.980 3.220 -23.463 1.00 31.21 C ATOM 323 CE LYS A 20 21.297 3.351 -22.110 1.00 51.30 C ATOM 324 NZ LYS A 20 20.119 2.447 -21.994 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.459 6.997 -21.042 1.00 41.52 H new ATOM 0 HA LYS A 20 22.801 5.221 -21.208 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.880 5.734 -23.625 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.544 6.147 -23.985 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.706 3.945 -24.512 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.947 3.749 -22.787 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.287 3.513 -24.252 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.242 2.177 -23.640 1.00 31.21 H new ATOM 0 HE2 LYS A 20 22.011 3.121 -21.319 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.979 4.383 -21.962 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 19.602 2.661 -21.117 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 19.490 2.590 -22.810 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 20.441 1.458 -21.974 1.00 52.12 H new