USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 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 3 HIS : no HD1:sc= -0.0244 X(o=-0.024,f=-0.43) USER MOD Single : A 4 HIS : no HD1:sc=-0.00544 X(o=-0.0054,f=-0.28) USER MOD Single : A 11 HIS : no HE2:sc= 0.0299 X(o=0.03,f=-0.16) USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.0486 (180deg=-0.426) USER MOD Single : A 15 THR OG1 : rot 76:sc= 0.385 USER MOD Single : A 17 HIS : no HD1:sc= -0.741 X(o=-0.74,f=-0.66) USER MOD Single : A 21 THR OG1 : rot 14:sc= 0.575 USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 -10.745 -7.392 -3.927 1.00 0.00 N ATOM 24 CA PHE A 2 -10.555 -5.950 -4.044 1.00 0.00 C ATOM 25 C PHE A 2 -10.154 -5.329 -2.708 1.00 0.00 C ATOM 26 O PHE A 2 -9.319 -4.425 -2.668 1.00 0.00 O ATOM 27 CB PHE A 2 -11.856 -5.300 -4.519 1.00 0.00 C ATOM 28 CG PHE A 2 -11.617 -3.832 -4.790 1.00 0.00 C ATOM 29 CD1 PHE A 2 -10.916 -3.439 -5.936 1.00 0.00 C ATOM 30 CD2 PHE A 2 -12.096 -2.865 -3.897 1.00 0.00 C ATOM 31 CE1 PHE A 2 -10.693 -2.080 -6.189 1.00 0.00 C ATOM 32 CE2 PHE A 2 -11.874 -1.506 -4.150 1.00 0.00 C ATOM 33 CZ PHE A 2 -11.172 -1.114 -5.297 1.00 0.00 C ATOM 0 HA PHE A 2 -9.754 -5.775 -4.763 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -12.213 -5.794 -5.423 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.632 -5.419 -3.763 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.547 -4.184 -6.625 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -12.637 -3.168 -3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -10.151 -1.777 -7.073 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -12.244 -0.761 -3.461 1.00 0.00 H new ATOM 0 HZ PHE A 2 -11.000 -0.066 -5.493 1.00 0.00 H new ATOM 43 N HIS A 3 -10.739 -5.804 -1.613 1.00 0.00 N ATOM 44 CA HIS A 3 -10.410 -5.264 -0.299 1.00 0.00 C ATOM 45 C HIS A 3 -8.915 -5.393 -0.011 1.00 0.00 C ATOM 46 O HIS A 3 -8.249 -4.403 0.294 1.00 0.00 O ATOM 47 CB HIS A 3 -11.199 -6.029 0.764 1.00 0.00 C ATOM 48 CG HIS A 3 -10.907 -5.455 2.123 1.00 0.00 C ATOM 49 ND1 HIS A 3 -9.901 -5.953 2.937 1.00 0.00 N ATOM 50 CD2 HIS A 3 -11.480 -4.423 2.827 1.00 0.00 C ATOM 51 CE1 HIS A 3 -9.900 -5.228 4.071 1.00 0.00 C ATOM 52 NE2 HIS A 3 -10.844 -4.284 4.056 1.00 0.00 N ATOM 0 H HIS A 3 -11.434 -6.551 -1.608 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.672 -4.206 -0.280 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -12.267 -5.966 0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -10.931 -7.085 0.740 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -12.300 -3.812 2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -9.219 -5.390 4.893 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -11.054 -3.606 4.789 1.00 0.00 H new ATOM 60 N HIS A 4 -8.395 -6.614 -0.105 1.00 0.00 N ATOM 61 CA HIS A 4 -6.975 -6.857 0.146 1.00 0.00 C ATOM 62 C HIS A 4 -6.110 -6.289 -0.975 1.00 0.00 C ATOM 63 O HIS A 4 -5.063 -5.691 -0.726 1.00 0.00 O ATOM 64 CB HIS A 4 -6.719 -8.359 0.282 1.00 0.00 C ATOM 65 CG HIS A 4 -5.269 -8.593 0.608 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.323 -8.848 -0.371 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.589 -8.614 1.802 1.00 0.00 C ATOM 68 CE1 HIS A 4 -3.136 -9.010 0.244 1.00 0.00 C ATOM 69 NE2 HIS A 4 -3.243 -8.878 1.568 1.00 0.00 N ATOM 0 H HIS A 4 -8.931 -7.446 -0.351 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.706 -6.353 1.075 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.351 -8.777 1.066 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.981 -8.869 -0.645 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.032 -8.451 2.773 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.210 -9.221 -0.271 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.498 -8.954 2.260 1.00 0.00 H new ATOM 77 N ILE A 5 -6.550 -6.494 -2.211 1.00 0.00 N ATOM 78 CA ILE A 5 -5.803 -6.012 -3.367 1.00 0.00 C ATOM 79 C ILE A 5 -5.732 -4.486 -3.383 1.00 0.00 C ATOM 80 O ILE A 5 -4.675 -3.910 -3.638 1.00 0.00 O ATOM 81 CB ILE A 5 -6.467 -6.509 -4.666 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.318 -8.048 -4.786 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.812 -5.824 -5.880 1.00 0.00 C ATOM 84 CD1 ILE A 5 -4.957 -8.423 -5.408 1.00 0.00 C ATOM 0 H ILE A 5 -7.414 -6.987 -2.438 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.788 -6.404 -3.298 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.527 -6.258 -4.641 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.410 -8.504 -3.800 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.125 -8.449 -5.399 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.284 -6.178 -6.796 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.938 -4.744 -5.801 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.749 -6.064 -5.904 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.877 -9.508 -5.481 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.879 -7.985 -6.403 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.152 -8.042 -4.780 1.00 0.00 H new ATOM 96 N PHE A 6 -6.857 -3.839 -3.100 1.00 0.00 N ATOM 97 CA PHE A 6 -6.902 -2.383 -3.074 1.00 0.00 C ATOM 98 C PHE A 6 -6.071 -1.838 -1.916 1.00 0.00 C ATOM 99 O PHE A 6 -5.289 -0.902 -2.084 1.00 0.00 O ATOM 100 CB PHE A 6 -8.351 -1.909 -2.941 1.00 0.00 C ATOM 101 CG PHE A 6 -8.399 -0.402 -3.042 1.00 0.00 C ATOM 102 CD1 PHE A 6 -8.342 0.218 -4.296 1.00 0.00 C ATOM 103 CD2 PHE A 6 -8.504 0.374 -1.882 1.00 0.00 C ATOM 104 CE1 PHE A 6 -8.390 1.614 -4.390 1.00 0.00 C ATOM 105 CE2 PHE A 6 -8.551 1.771 -1.976 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.494 2.390 -3.231 1.00 0.00 C ATOM 0 H PHE A 6 -7.744 -4.296 -2.887 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.483 -2.008 -4.008 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.964 -2.356 -3.723 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.765 -2.234 -1.986 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.261 -0.381 -5.191 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.549 -0.104 -0.915 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.347 2.092 -5.358 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.631 2.370 -1.081 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.530 3.467 -3.304 1.00 0.00 H new ATOM 116 N ARG A 7 -6.251 -2.430 -0.741 1.00 0.00 N ATOM 117 CA ARG A 7 -5.521 -1.997 0.445 1.00 0.00 C ATOM 118 C ARG A 7 -4.027 -2.261 0.285 1.00 0.00 C ATOM 119 O ARG A 7 -3.196 -1.459 0.710 1.00 0.00 O ATOM 120 CB ARG A 7 -6.036 -2.735 1.689 1.00 0.00 C ATOM 121 CG ARG A 7 -5.507 -2.050 2.969 1.00 0.00 C ATOM 122 CD ARG A 7 -6.465 -0.930 3.397 1.00 0.00 C ATOM 123 NE ARG A 7 -5.955 -0.250 4.590 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.262 -0.674 5.811 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.027 -1.719 5.967 1.00 0.00 N ATOM 126 NH2 ARG A 7 -5.796 -0.046 6.855 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.893 -3.207 -0.584 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.683 -0.926 0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.126 -2.740 1.694 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.713 -3.776 1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.409 -2.783 3.770 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.513 -1.641 2.789 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.583 -0.213 2.584 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.452 -1.345 3.601 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.352 0.565 4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.390 -2.212 5.151 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.262 -2.044 6.905 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.196 0.770 6.734 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.031 -0.371 7.793 1.00 0.00 H new ATOM 140 N GLY A 8 -3.694 -3.389 -0.331 1.00 0.00 N ATOM 141 CA GLY A 8 -2.298 -3.753 -0.546 1.00 0.00 C ATOM 142 C GLY A 8 -1.532 -2.616 -1.213 1.00 0.00 C ATOM 143 O GLY A 8 -0.345 -2.423 -0.958 1.00 0.00 O ATOM 0 H GLY A 8 -4.368 -4.065 -0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.832 -3.999 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.243 -4.647 -1.168 1.00 0.00 H new ATOM 147 N ILE A 9 -2.222 -1.868 -2.067 1.00 0.00 N ATOM 148 CA ILE A 9 -1.594 -0.754 -2.770 1.00 0.00 C ATOM 149 C ILE A 9 -1.118 0.296 -1.769 1.00 0.00 C ATOM 150 O ILE A 9 -0.020 0.835 -1.895 1.00 0.00 O ATOM 151 CB ILE A 9 -2.592 -0.125 -3.751 1.00 0.00 C ATOM 152 CG1 ILE A 9 -2.901 -1.122 -4.870 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.985 1.144 -4.363 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.099 -0.624 -5.681 1.00 0.00 C ATOM 0 H ILE A 9 -3.207 -2.010 -2.288 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.734 -1.128 -3.327 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.508 0.129 -3.218 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.032 -1.238 -5.518 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.117 -2.103 -4.448 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.696 1.588 -5.059 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.759 1.858 -3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.068 0.889 -4.894 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.319 -1.334 -6.478 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.967 -0.531 -5.028 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.866 0.348 -6.115 1.00 0.00 H new ATOM 166 N VAL A 10 -1.959 0.583 -0.781 1.00 0.00 N ATOM 167 CA VAL A 10 -1.620 1.576 0.230 1.00 0.00 C ATOM 168 C VAL A 10 -0.335 1.179 0.959 1.00 0.00 C ATOM 169 O VAL A 10 0.541 2.013 1.183 1.00 0.00 O ATOM 170 CB VAL A 10 -2.765 1.710 1.244 1.00 0.00 C ATOM 171 CG1 VAL A 10 -2.334 2.626 2.397 1.00 0.00 C ATOM 172 CG2 VAL A 10 -3.991 2.312 0.553 1.00 0.00 C ATOM 0 H VAL A 10 -2.873 0.146 -0.660 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.465 2.534 -0.267 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.011 0.724 1.638 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.150 2.718 3.114 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.462 2.201 2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.083 3.612 2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.804 2.407 1.273 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.739 3.296 0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.304 1.662 -0.264 1.00 0.00 H new ATOM 182 N HIS A 11 -0.234 -0.095 1.327 1.00 0.00 N ATOM 183 CA HIS A 11 0.949 -0.582 2.030 1.00 0.00 C ATOM 184 C HIS A 11 2.179 -0.508 1.129 1.00 0.00 C ATOM 185 O HIS A 11 3.253 -0.087 1.562 1.00 0.00 O ATOM 186 CB HIS A 11 0.730 -2.029 2.478 1.00 0.00 C ATOM 187 CG HIS A 11 -0.271 -2.061 3.602 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.623 -2.272 3.382 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.131 -1.910 4.959 1.00 0.00 C ATOM 190 CE1 HIS A 11 -2.238 -2.241 4.579 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.374 -2.025 5.575 1.00 0.00 N ATOM 0 H HIS A 11 -0.948 -0.802 1.153 1.00 0.00 H new ATOM 0 HA HIS A 11 1.115 0.049 2.903 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.373 -2.630 1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.673 -2.466 2.805 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.070 -2.423 2.478 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.802 -1.729 5.471 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.301 -2.375 4.717 1.00 0.00 H new ATOM 199 N VAL A 12 2.012 -0.922 -0.122 1.00 0.00 N ATOM 200 CA VAL A 12 3.119 -0.902 -1.075 1.00 0.00 C ATOM 201 C VAL A 12 3.628 0.527 -1.257 1.00 0.00 C ATOM 202 O VAL A 12 4.833 0.774 -1.212 1.00 0.00 O ATOM 203 CB VAL A 12 2.662 -1.466 -2.425 1.00 0.00 C ATOM 204 CG1 VAL A 12 3.765 -1.267 -3.470 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.364 -2.965 -2.279 1.00 0.00 C ATOM 0 H VAL A 12 1.131 -1.272 -0.499 1.00 0.00 H new ATOM 0 HA VAL A 12 3.927 -1.521 -0.686 1.00 0.00 H new ATOM 0 HB VAL A 12 1.761 -0.943 -2.746 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.436 -1.669 -4.428 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.977 -0.203 -3.577 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.668 -1.787 -3.149 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.039 -3.367 -3.239 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.265 -3.485 -1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.576 -3.109 -1.540 1.00 0.00 H new ATOM 215 N GLY A 13 2.704 1.461 -1.454 1.00 0.00 N ATOM 216 CA GLY A 13 3.070 2.860 -1.633 1.00 0.00 C ATOM 217 C GLY A 13 3.646 3.440 -0.346 1.00 0.00 C ATOM 218 O GLY A 13 4.541 4.283 -0.375 1.00 0.00 O ATOM 0 H GLY A 13 1.702 1.276 -1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.802 2.949 -2.436 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.194 3.434 -1.935 1.00 0.00 H new ATOM 222 N LYS A 14 3.114 2.984 0.785 1.00 0.00 N ATOM 223 CA LYS A 14 3.573 3.470 2.082 1.00 0.00 C ATOM 224 C LYS A 14 5.057 3.171 2.275 1.00 0.00 C ATOM 225 O LYS A 14 5.822 4.037 2.699 1.00 0.00 O ATOM 226 CB LYS A 14 2.777 2.797 3.205 1.00 0.00 C ATOM 227 CG LYS A 14 3.167 3.415 4.552 1.00 0.00 C ATOM 228 CD LYS A 14 2.366 2.748 5.671 1.00 0.00 C ATOM 229 CE LYS A 14 2.744 3.376 7.015 1.00 0.00 C ATOM 230 NZ LYS A 14 2.297 4.797 7.040 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.372 2.286 0.830 1.00 0.00 H new ATOM 0 HA LYS A 14 3.419 4.549 2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.708 2.922 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.976 1.725 3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.235 3.285 4.728 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.974 4.488 4.542 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.298 2.868 5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.568 1.677 5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.279 2.823 7.831 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.822 3.320 7.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.236 5.124 8.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.980 5.385 6.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.362 4.875 6.591 1.00 0.00 H new ATOM 244 N THR A 15 5.457 1.944 1.958 1.00 0.00 N ATOM 245 CA THR A 15 6.852 1.543 2.097 1.00 0.00 C ATOM 246 C THR A 15 7.737 2.320 1.129 1.00 0.00 C ATOM 247 O THR A 15 8.820 2.779 1.490 1.00 0.00 O ATOM 248 CB THR A 15 6.997 0.042 1.827 1.00 0.00 C ATOM 249 OG1 THR A 15 5.976 -0.661 2.522 1.00 0.00 O ATOM 250 CG2 THR A 15 8.365 -0.435 2.318 1.00 0.00 C ATOM 0 H THR A 15 4.839 1.214 1.605 1.00 0.00 H new ATOM 0 HA THR A 15 7.169 1.762 3.117 1.00 0.00 H new ATOM 0 HB THR A 15 6.909 -0.146 0.757 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.123 -0.546 2.054 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.468 -1.503 2.126 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.150 0.106 1.790 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.453 -0.249 3.388 1.00 0.00 H new ATOM 258 N ILE A 16 7.264 2.454 -0.106 1.00 0.00 N ATOM 259 CA ILE A 16 8.026 3.167 -1.124 1.00 0.00 C ATOM 260 C ILE A 16 8.203 4.629 -0.718 1.00 0.00 C ATOM 261 O ILE A 16 9.302 5.175 -0.808 1.00 0.00 O ATOM 262 CB ILE A 16 7.303 3.079 -2.481 1.00 0.00 C ATOM 263 CG1 ILE A 16 7.331 1.615 -2.996 1.00 0.00 C ATOM 264 CG2 ILE A 16 7.996 4.004 -3.495 1.00 0.00 C ATOM 265 CD1 ILE A 16 8.632 1.329 -3.767 1.00 0.00 C ATOM 0 H ILE A 16 6.368 2.083 -0.423 1.00 0.00 H new ATOM 0 HA ILE A 16 9.009 2.706 -1.217 1.00 0.00 H new ATOM 0 HB ILE A 16 6.266 3.393 -2.359 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.244 0.928 -2.155 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.473 1.437 -3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.483 3.941 -4.455 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.962 5.031 -3.133 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.035 3.697 -3.617 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.628 0.297 -4.118 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.704 2.002 -4.621 1.00 0.00 H new ATOM 0 HD13 ILE A 16 9.487 1.485 -3.109 1.00 0.00 H new ATOM 277 N HIS A 17 7.118 5.253 -0.271 1.00 0.00 N ATOM 278 CA HIS A 17 7.174 6.650 0.145 1.00 0.00 C ATOM 279 C HIS A 17 8.204 6.836 1.253 1.00 0.00 C ATOM 280 O HIS A 17 8.997 7.778 1.224 1.00 0.00 O ATOM 281 CB HIS A 17 5.799 7.101 0.647 1.00 0.00 C ATOM 282 CG HIS A 17 4.855 7.226 -0.516 1.00 0.00 C ATOM 283 ND1 HIS A 17 5.270 7.672 -1.760 1.00 0.00 N ATOM 284 CD2 HIS A 17 3.510 6.970 -0.640 1.00 0.00 C ATOM 285 CE1 HIS A 17 4.197 7.670 -2.571 1.00 0.00 C ATOM 286 NE2 HIS A 17 3.098 7.252 -1.938 1.00 0.00 N ATOM 0 H HIS A 17 6.199 4.819 -0.188 1.00 0.00 H new ATOM 0 HA HIS A 17 7.465 7.254 -0.714 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.410 6.382 1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.885 8.057 1.164 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.871 6.605 0.150 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.221 7.970 -3.608 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.158 7.159 -2.324 1.00 0.00 H new ATOM 294 N ARG A 18 8.192 5.927 2.222 1.00 0.00 N ATOM 295 CA ARG A 18 9.137 5.997 3.331 1.00 0.00 C ATOM 296 C ARG A 18 10.565 5.808 2.830 1.00 0.00 C ATOM 297 O ARG A 18 11.488 6.484 3.284 1.00 0.00 O ATOM 298 CB ARG A 18 8.809 4.921 4.369 1.00 0.00 C ATOM 299 CG ARG A 18 7.517 5.293 5.098 1.00 0.00 C ATOM 300 CD ARG A 18 7.139 4.175 6.071 1.00 0.00 C ATOM 301 NE ARG A 18 8.169 4.032 7.100 1.00 0.00 N ATOM 302 CZ ARG A 18 8.134 4.750 8.217 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.169 5.607 8.412 1.00 0.00 N ATOM 304 NH2 ARG A 18 9.067 4.601 9.118 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.545 5.140 2.263 1.00 0.00 H new ATOM 0 HA ARG A 18 9.054 6.981 3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.698 3.952 3.882 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.628 4.827 5.082 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.649 6.230 5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.713 5.450 4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.178 4.397 6.536 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.022 3.236 5.530 1.00 0.00 H new ATOM 0 HE ARG A 18 8.929 3.367 6.957 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.442 5.725 7.707 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.142 6.158 9.270 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.823 3.933 8.964 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.040 5.152 9.976 1.00 0.00 H new ATOM 318 N LEU A 19 10.739 4.884 1.890 1.00 0.00 N ATOM 319 CA LEU A 19 12.065 4.622 1.338 1.00 0.00 C ATOM 320 C LEU A 19 12.602 5.869 0.642 1.00 0.00 C ATOM 321 O LEU A 19 13.772 6.220 0.791 1.00 0.00 O ATOM 322 CB LEU A 19 11.999 3.452 0.339 1.00 0.00 C ATOM 323 CG LEU A 19 13.373 3.234 -0.319 1.00 0.00 C ATOM 324 CD1 LEU A 19 14.440 2.973 0.758 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.298 2.029 -1.265 1.00 0.00 C ATOM 0 H LEU A 19 9.991 4.311 1.499 1.00 0.00 H new ATOM 0 HA LEU A 19 12.737 4.356 2.154 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.686 2.543 0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.251 3.660 -0.426 1.00 0.00 H new ATOM 0 HG LEU A 19 13.646 4.128 -0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.408 2.820 0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.497 3.830 1.429 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.172 2.083 1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.270 1.872 -1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.020 1.140 -0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.551 2.218 -2.036 1.00 0.00 H new ATOM 337 N VAL A 20 11.742 6.531 -0.127 1.00 0.00 N ATOM 338 CA VAL A 20 12.147 7.733 -0.848 1.00 0.00 C ATOM 339 C VAL A 20 12.544 8.835 0.131 1.00 0.00 C ATOM 340 O VAL A 20 13.555 9.512 -0.057 1.00 0.00 O ATOM 341 CB VAL A 20 10.997 8.220 -1.737 1.00 0.00 C ATOM 342 CG1 VAL A 20 11.379 9.554 -2.388 1.00 0.00 C ATOM 343 CG2 VAL A 20 10.719 7.181 -2.827 1.00 0.00 C ATOM 0 H VAL A 20 10.769 6.258 -0.266 1.00 0.00 H new ATOM 0 HA VAL A 20 13.008 7.491 -1.471 1.00 0.00 H new ATOM 0 HB VAL A 20 10.103 8.358 -1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.560 9.898 -3.020 1.00 0.00 H new ATOM 0 HG12 VAL A 20 11.575 10.294 -1.612 1.00 0.00 H new ATOM 0 HG13 VAL A 20 12.274 9.419 -2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.901 7.527 -3.459 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.614 7.042 -3.434 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.444 6.233 -2.364 1.00 0.00 H new ATOM 353 N THR A 21 11.741 9.010 1.175 1.00 0.00 N ATOM 354 CA THR A 21 12.015 10.032 2.177 1.00 0.00 C ATOM 355 C THR A 21 13.223 9.646 3.024 1.00 0.00 C ATOM 356 O THR A 21 13.540 10.309 4.011 1.00 0.00 O ATOM 357 CB THR A 21 10.794 10.224 3.080 1.00 0.00 C ATOM 358 OG1 THR A 21 10.376 8.961 3.580 1.00 0.00 O ATOM 359 CG2 THR A 21 9.659 10.861 2.279 1.00 0.00 C ATOM 0 H THR A 21 10.900 8.460 1.349 1.00 0.00 H new ATOM 0 HA THR A 21 12.233 10.967 1.661 1.00 0.00 H new ATOM 0 HB THR A 21 11.055 10.877 3.913 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.081 8.298 3.424 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.791 10.997 2.924 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.982 11.829 1.897 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.394 10.212 1.445 1.00 0.00 H new