USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 188 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 1 PHE N :NH3+ -149:sc= 1.08 (180deg=0.204) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.267 F(o=-0.89,f=-0.27) USER MOD Single : A 17 HIS : no HD1:sc= -0.628 X(o=-0.63,f=-0.62) USER MOD Single : A 19 MET CE :methyl 162:sc= 0 (180deg=-0.31) USER MOD Single : A 21 GLN : amide:sc= -0.0216 K(o=-0.022,f=-1.7!) USER MOD Single : A 22 ASN : amide:sc= 0.31 K(o=0.31,f=-3.2!) USER MOD Single : A 23 HIS : no HD1:sc= -3.76! C(o=-3.8!,f=-5!) USER MOD Single : A 24 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 58.595 7.833 8.013 1.00 0.00 N ATOM 2 CA PHE A 1 59.617 7.428 7.054 1.00 0.00 C ATOM 3 C PHE A 1 59.044 7.406 5.640 1.00 0.00 C ATOM 4 O PHE A 1 57.899 7.010 5.431 1.00 0.00 O ATOM 5 CB PHE A 1 60.150 6.039 7.414 1.00 0.00 C ATOM 6 CG PHE A 1 59.032 5.028 7.317 1.00 0.00 C ATOM 7 CD1 PHE A 1 58.207 4.777 8.434 1.00 0.00 C ATOM 8 CD2 PHE A 1 58.813 4.332 6.107 1.00 0.00 C ATOM 9 CE1 PHE A 1 57.162 3.832 8.342 1.00 0.00 C ATOM 10 CE2 PHE A 1 57.768 3.386 6.016 1.00 0.00 C ATOM 11 CZ PHE A 1 56.942 3.137 7.134 1.00 0.00 C ATOM 0 H1 PHE A 1 59.042 8.338 8.804 1.00 0.00 H new ATOM 0 H2 PHE A 1 57.909 8.460 7.546 1.00 0.00 H new ATOM 0 H3 PHE A 1 58.104 6.990 8.374 1.00 0.00 H new ATOM 0 HA PHE A 1 60.433 8.150 7.092 1.00 0.00 H new ATOM 0 HB2 PHE A 1 60.962 5.764 6.741 1.00 0.00 H new ATOM 0 HB3 PHE A 1 60.561 6.046 8.423 1.00 0.00 H new ATOM 0 HD1 PHE A 1 58.375 5.308 9.359 1.00 0.00 H new ATOM 0 HD2 PHE A 1 59.444 4.523 5.252 1.00 0.00 H new ATOM 0 HE1 PHE A 1 56.531 3.641 9.197 1.00 0.00 H new ATOM 0 HE2 PHE A 1 57.601 2.853 5.092 1.00 0.00 H new ATOM 0 HZ PHE A 1 56.142 2.415 7.064 1.00 0.00 H new ATOM 23 N LEU A 2 59.852 7.831 4.673 1.00 0.00 N ATOM 24 CA LEU A 2 59.413 7.855 3.282 1.00 0.00 C ATOM 25 C LEU A 2 59.315 6.430 2.739 1.00 0.00 C ATOM 26 O LEU A 2 60.259 5.647 2.850 1.00 0.00 O ATOM 27 CB LEU A 2 60.404 8.671 2.435 1.00 0.00 C ATOM 28 CG LEU A 2 60.188 10.174 2.664 1.00 0.00 C ATOM 29 CD1 LEU A 2 60.287 10.501 4.161 1.00 0.00 C ATOM 30 CD2 LEU A 2 61.256 10.957 1.893 1.00 0.00 C ATOM 0 H LEU A 2 60.805 8.160 4.825 1.00 0.00 H new ATOM 0 HA LEU A 2 58.430 8.322 3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 2 61.427 8.399 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 2 60.272 8.434 1.379 1.00 0.00 H new ATOM 0 HG LEU A 2 59.196 10.454 2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 2 60.132 11.569 4.311 1.00 0.00 H new ATOM 0 HD12 LEU A 2 59.525 9.944 4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 2 61.274 10.222 4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 2 61.109 12.025 2.051 1.00 0.00 H new ATOM 0 HD22 LEU A 2 62.245 10.670 2.249 1.00 0.00 H new ATOM 0 HD23 LEU A 2 61.175 10.733 0.829 1.00 0.00 H new ATOM 42 N GLY A 3 58.169 6.103 2.150 1.00 0.00 N ATOM 43 CA GLY A 3 57.963 4.777 1.597 1.00 0.00 C ATOM 44 C GLY A 3 56.587 4.628 0.978 1.00 0.00 C ATOM 45 O GLY A 3 56.308 3.645 0.291 1.00 0.00 O ATOM 0 H GLY A 3 57.376 6.736 2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 3 58.724 4.577 0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 3 58.090 4.033 2.383 1.00 0.00 H new ATOM 49 N ALA A 4 55.722 5.608 1.225 1.00 0.00 N ATOM 50 CA ALA A 4 54.365 5.579 0.684 1.00 0.00 C ATOM 51 C ALA A 4 54.364 5.993 -0.784 1.00 0.00 C ATOM 52 O ALA A 4 53.654 6.919 -1.176 1.00 0.00 O ATOM 53 CB ALA A 4 53.473 6.515 1.485 1.00 0.00 C ATOM 0 H ALA A 4 55.934 6.428 1.793 1.00 0.00 H new ATOM 0 HA ALA A 4 53.982 4.561 0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 4 52.462 6.491 1.078 1.00 0.00 H new ATOM 0 HB2 ALA A 4 53.453 6.196 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 4 53.864 7.531 1.424 1.00 0.00 H new ATOM 59 N LEU A 5 55.164 5.302 -1.591 1.00 0.00 N ATOM 60 CA LEU A 5 55.245 5.609 -3.015 1.00 0.00 C ATOM 61 C LEU A 5 55.561 7.090 -3.219 1.00 0.00 C ATOM 62 O LEU A 5 55.375 7.629 -4.311 1.00 0.00 O ATOM 63 CB LEU A 5 53.913 5.254 -3.701 1.00 0.00 C ATOM 64 CG LEU A 5 53.816 3.736 -3.926 1.00 0.00 C ATOM 65 CD1 LEU A 5 54.081 2.988 -2.612 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.413 3.394 -4.436 1.00 0.00 C ATOM 0 H LEU A 5 55.760 4.532 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 5 56.045 5.017 -3.460 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.078 5.591 -3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.837 5.775 -4.655 1.00 0.00 H new ATOM 0 HG LEU A 5 54.562 3.433 -4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 5 54.010 1.914 -2.784 1.00 0.00 H new ATOM 0 HD12 LEU A 5 55.080 3.232 -2.250 1.00 0.00 H new ATOM 0 HD13 LEU A 5 53.342 3.286 -1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.337 2.319 -4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 5 51.672 3.703 -3.699 1.00 0.00 H new ATOM 0 HD23 LEU A 5 52.230 3.916 -5.375 1.00 0.00 H new ATOM 78 N ILE A 6 56.043 7.740 -2.158 1.00 0.00 N ATOM 79 CA ILE A 6 56.392 9.165 -2.208 1.00 0.00 C ATOM 80 C ILE A 6 55.419 9.952 -3.052 1.00 0.00 C ATOM 81 O ILE A 6 54.210 9.742 -2.936 1.00 0.00 O ATOM 82 CB ILE A 6 57.845 9.389 -2.688 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.031 8.830 -4.113 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.808 8.678 -1.729 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.418 9.204 -4.651 1.00 0.00 C ATOM 0 H ILE A 6 56.202 7.303 -1.250 1.00 0.00 H new ATOM 0 HA ILE A 6 56.322 9.537 -1.186 1.00 0.00 H new ATOM 0 HB ILE A 6 58.055 10.458 -2.701 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.916 7.746 -4.104 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.258 9.227 -4.771 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.834 8.833 -2.063 1.00 0.00 H new ATOM 0 HG22 ILE A 6 58.688 9.085 -0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.587 7.611 -1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.538 8.804 -5.658 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.517 10.289 -4.678 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.186 8.785 -4.000 1.00 0.00 H new ATOM 97 N LYS A 7 55.907 10.987 -3.766 1.00 0.00 N ATOM 98 CA LYS A 7 54.972 11.904 -4.425 1.00 0.00 C ATOM 99 C LYS A 7 54.069 12.328 -3.277 1.00 0.00 C ATOM 100 O LYS A 7 52.876 12.605 -3.392 1.00 0.00 O ATOM 101 CB LYS A 7 54.178 11.222 -5.547 1.00 0.00 C ATOM 102 CG LYS A 7 55.026 11.171 -6.822 1.00 0.00 C ATOM 103 CD LYS A 7 54.342 10.278 -7.865 1.00 0.00 C ATOM 104 CE LYS A 7 52.947 10.826 -8.202 1.00 0.00 C ATOM 105 NZ LYS A 7 52.513 10.290 -9.523 1.00 0.00 N ATOM 0 H LYS A 7 56.896 11.199 -3.895 1.00 0.00 H new ATOM 0 HA LYS A 7 55.470 12.736 -4.923 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.897 10.213 -5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.253 11.768 -5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.159 12.176 -7.222 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.019 10.784 -6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.950 10.231 -8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.258 9.260 -7.484 1.00 0.00 H new ATOM 0 HE2 LYS A 7 52.235 10.539 -7.429 1.00 0.00 H new ATOM 0 HE3 LYS A 7 52.968 11.915 -8.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 51.569 10.659 -9.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.189 10.585 -10.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 52.478 9.251 -9.482 1.00 0.00 H new ATOM 119 N GLY A 8 54.751 12.209 -2.143 1.00 0.00 N ATOM 120 CA GLY A 8 54.248 12.386 -0.823 1.00 0.00 C ATOM 121 C GLY A 8 52.811 11.934 -0.694 1.00 0.00 C ATOM 122 O GLY A 8 51.877 12.720 -0.854 1.00 0.00 O ATOM 0 H GLY A 8 55.742 11.968 -2.144 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.867 11.827 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.323 13.437 -0.545 1.00 0.00 H new ATOM 126 N ALA A 9 52.647 10.647 -0.407 1.00 0.00 N ATOM 127 CA ALA A 9 51.326 10.059 -0.260 1.00 0.00 C ATOM 128 C ALA A 9 50.497 10.300 -1.517 1.00 0.00 C ATOM 129 O ALA A 9 49.329 10.676 -1.438 1.00 0.00 O ATOM 130 CB ALA A 9 50.624 10.653 0.952 1.00 0.00 C ATOM 0 H ALA A 9 53.417 9.992 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 9 51.434 8.984 -0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.635 10.207 1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.209 10.448 1.848 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.524 11.731 0.823 1.00 0.00 H new ATOM 136 N ILE A 10 51.117 10.077 -2.675 1.00 0.00 N ATOM 137 CA ILE A 10 50.450 10.267 -3.967 1.00 0.00 C ATOM 138 C ILE A 10 50.321 11.768 -4.271 1.00 0.00 C ATOM 139 O ILE A 10 50.458 12.191 -5.418 1.00 0.00 O ATOM 140 CB ILE A 10 49.040 9.542 -4.000 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.944 8.587 -5.219 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.870 10.548 -4.071 1.00 0.00 C ATOM 143 CD1 ILE A 10 49.732 7.297 -4.948 1.00 0.00 C ATOM 0 H ILE A 10 52.085 9.763 -2.747 1.00 0.00 H new ATOM 0 HA ILE A 10 51.059 9.809 -4.746 1.00 0.00 H new ATOM 0 HB ILE A 10 48.960 8.977 -3.071 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.900 8.348 -5.421 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.336 9.081 -6.108 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.925 10.006 -4.092 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.896 11.199 -3.197 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.962 11.150 -4.975 1.00 0.00 H new ATOM 0 HD11 ILE A 10 49.656 6.636 -5.811 1.00 0.00 H new ATOM 0 HD12 ILE A 10 50.779 7.541 -4.769 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.321 6.797 -4.071 1.00 0.00 H new ATOM 155 N HIS A 11 50.059 12.559 -3.235 1.00 0.00 N ATOM 156 CA HIS A 11 49.914 14.000 -3.397 1.00 0.00 C ATOM 157 C HIS A 11 49.821 14.674 -2.032 1.00 0.00 C ATOM 158 O HIS A 11 49.978 15.889 -1.913 1.00 0.00 O ATOM 159 CB HIS A 11 48.655 14.311 -4.210 1.00 0.00 C ATOM 160 CG HIS A 11 48.582 15.789 -4.479 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.053 16.827 -3.755 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 49.101 16.356 -5.632 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 48.237 18.021 -4.445 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 48.873 17.681 -5.569 1.00 0.00 N flip ATOM 0 H HIS A 11 49.943 12.227 -2.278 1.00 0.00 H new ATOM 0 HA HIS A 11 50.787 14.383 -3.926 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.672 13.760 -5.150 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.768 13.986 -3.666 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.598 15.831 -6.434 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.931 19.010 -4.138 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.152 18.345 -6.292 1.00 0.00 H new ATOM 172 N GLY A 12 49.562 13.869 -1.002 1.00 0.00 N ATOM 173 CA GLY A 12 49.443 14.371 0.362 1.00 0.00 C ATOM 174 C GLY A 12 48.416 13.586 1.152 1.00 0.00 C ATOM 175 O GLY A 12 47.911 14.054 2.173 1.00 0.00 O ATOM 0 H GLY A 12 49.430 12.861 -1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.411 14.310 0.859 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.161 15.424 0.341 1.00 0.00 H new ATOM 179 N GLY A 13 48.103 12.387 0.671 1.00 0.00 N ATOM 180 CA GLY A 13 47.127 11.542 1.332 1.00 0.00 C ATOM 181 C GLY A 13 45.744 12.148 1.295 1.00 0.00 C ATOM 182 O GLY A 13 45.150 12.445 2.332 1.00 0.00 O ATOM 0 H GLY A 13 48.512 11.984 -0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.108 10.564 0.851 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.426 11.383 2.368 1.00 0.00 H new ATOM 186 N ARG A 14 45.229 12.322 0.083 1.00 0.00 N ATOM 187 CA ARG A 14 43.897 12.886 -0.121 1.00 0.00 C ATOM 188 C ARG A 14 43.288 12.243 -1.363 1.00 0.00 C ATOM 189 O ARG A 14 42.156 11.771 -1.337 1.00 0.00 O ATOM 190 CB ARG A 14 43.999 14.428 -0.276 1.00 0.00 C ATOM 191 CG ARG A 14 42.890 15.145 0.516 1.00 0.00 C ATOM 192 CD ARG A 14 41.521 14.836 -0.100 1.00 0.00 C ATOM 193 NE ARG A 14 40.445 15.333 0.819 1.00 0.00 N ATOM 194 CZ ARG A 14 39.502 14.531 1.250 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.763 13.269 1.464 1.00 0.00 N ATOM 196 NH2 ARG A 14 38.301 14.993 1.468 1.00 0.00 N ATOM 0 H ARG A 14 45.717 12.079 -0.779 1.00 0.00 H new ATOM 0 HA ARG A 14 43.256 12.681 0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.975 14.767 0.072 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.927 14.695 -1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 14 42.910 14.824 1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.066 16.221 0.511 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.432 15.313 -1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.414 13.763 -0.259 1.00 0.00 H new ATOM 0 HE ARG A 14 40.447 16.310 1.113 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.702 12.907 1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 14 39.028 12.646 1.799 1.00 0.00 H new ATOM 0 HH21 ARG A 14 38.096 15.978 1.303 1.00 0.00 H new ATOM 0 HH22 ARG A 14 37.567 14.369 1.803 1.00 0.00 H new ATOM 210 N PHE A 15 44.067 12.199 -2.437 1.00 0.00 N ATOM 211 CA PHE A 15 43.609 11.574 -3.669 1.00 0.00 C ATOM 212 C PHE A 15 43.673 10.060 -3.504 1.00 0.00 C ATOM 213 O PHE A 15 44.729 9.513 -3.186 1.00 0.00 O ATOM 214 CB PHE A 15 44.488 12.009 -4.843 1.00 0.00 C ATOM 215 CG PHE A 15 44.224 13.466 -5.159 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.458 13.821 -6.293 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.745 14.472 -4.318 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.213 15.181 -6.581 1.00 0.00 C ATOM 219 CE2 PHE A 15 44.499 15.833 -4.606 1.00 0.00 C ATOM 220 CZ PHE A 15 43.733 16.187 -5.738 1.00 0.00 C ATOM 0 H PHE A 15 45.010 12.585 -2.479 1.00 0.00 H new ATOM 0 HA PHE A 15 42.584 11.882 -3.875 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.540 11.864 -4.597 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.277 11.392 -5.717 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.060 13.052 -6.939 1.00 0.00 H new ATOM 0 HD2 PHE A 15 45.332 14.201 -3.453 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.627 15.452 -7.447 1.00 0.00 H new ATOM 0 HE2 PHE A 15 44.897 16.602 -3.961 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.545 17.227 -5.959 1.00 0.00 H new ATOM 230 N ILE A 16 42.538 9.393 -3.697 1.00 0.00 N ATOM 231 CA ILE A 16 42.458 7.936 -3.545 1.00 0.00 C ATOM 232 C ILE A 16 43.296 7.454 -2.358 1.00 0.00 C ATOM 233 O ILE A 16 44.004 6.451 -2.449 1.00 0.00 O ATOM 234 CB ILE A 16 42.907 7.186 -4.826 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.345 7.583 -5.215 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.952 7.524 -5.977 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.857 6.682 -6.348 1.00 0.00 C ATOM 0 H ILE A 16 41.657 9.836 -3.960 1.00 0.00 H new ATOM 0 HA ILE A 16 41.408 7.707 -3.363 1.00 0.00 H new ATOM 0 HB ILE A 16 42.884 6.114 -4.629 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.369 8.626 -5.531 1.00 0.00 H new ATOM 0 HG13 ILE A 16 45.001 7.497 -4.348 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.267 6.997 -6.878 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.940 7.217 -5.712 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.969 8.598 -6.160 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.873 6.973 -6.613 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.851 5.643 -6.018 1.00 0.00 H new ATOM 0 HD13 ILE A 16 44.210 6.789 -7.219 1.00 0.00 H new ATOM 249 N HIS A 17 43.197 8.175 -1.236 1.00 0.00 N ATOM 250 CA HIS A 17 43.928 7.828 -0.017 1.00 0.00 C ATOM 251 C HIS A 17 43.009 7.974 1.188 1.00 0.00 C ATOM 252 O HIS A 17 43.084 7.190 2.135 1.00 0.00 O ATOM 253 CB HIS A 17 45.144 8.737 0.153 1.00 0.00 C ATOM 254 CG HIS A 17 45.949 8.272 1.336 1.00 0.00 C ATOM 255 ND1 HIS A 17 46.924 7.294 1.228 1.00 0.00 N ATOM 256 CD2 HIS A 17 45.933 8.642 2.658 1.00 0.00 C ATOM 257 CE1 HIS A 17 47.452 7.110 2.451 1.00 0.00 C ATOM 258 NE2 HIS A 17 46.883 7.908 3.360 1.00 0.00 N ATOM 0 H HIS A 17 42.613 9.007 -1.149 1.00 0.00 H new ATOM 0 HA HIS A 17 44.270 6.796 -0.094 1.00 0.00 H new ATOM 0 HB2 HIS A 17 45.756 8.718 -0.749 1.00 0.00 H new ATOM 0 HB3 HIS A 17 44.824 9.769 0.299 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.282 9.389 3.087 1.00 0.00 H new ATOM 0 HE1 HIS A 17 48.239 6.404 2.672 1.00 0.00 H new ATOM 0 HE2 HIS A 17 47.099 7.966 4.355 1.00 0.00 H new ATOM 266 N GLY A 18 42.120 8.972 1.141 1.00 0.00 N ATOM 267 CA GLY A 18 41.173 9.189 2.224 1.00 0.00 C ATOM 268 C GLY A 18 40.575 7.883 2.673 1.00 0.00 C ATOM 269 O GLY A 18 40.220 7.710 3.835 1.00 0.00 O ATOM 0 H GLY A 18 42.042 9.634 0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.675 9.673 3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.383 9.863 1.894 1.00 0.00 H new ATOM 273 N MET A 19 40.474 6.982 1.700 1.00 0.00 N ATOM 274 CA MET A 19 39.921 5.642 1.880 1.00 0.00 C ATOM 275 C MET A 19 39.347 5.198 0.584 1.00 0.00 C ATOM 276 O MET A 19 38.514 4.291 0.542 1.00 0.00 O ATOM 277 CB MET A 19 38.846 5.589 3.012 1.00 0.00 C ATOM 278 CG MET A 19 39.492 5.232 4.382 1.00 0.00 C ATOM 279 SD MET A 19 38.670 6.152 5.710 1.00 0.00 S ATOM 280 CE MET A 19 37.024 5.426 5.505 1.00 0.00 C ATOM 0 H MET A 19 40.780 7.166 0.745 1.00 0.00 H new ATOM 0 HA MET A 19 40.721 4.970 2.191 1.00 0.00 H new ATOM 0 HB2 MET A 19 38.342 6.553 3.084 1.00 0.00 H new ATOM 0 HB3 MET A 19 38.086 4.849 2.761 1.00 0.00 H new ATOM 0 HG2 MET A 19 39.409 4.161 4.565 1.00 0.00 H new ATOM 0 HG3 MET A 19 40.555 5.471 4.366 1.00 0.00 H new ATOM 0 HE1 MET A 19 36.435 5.600 6.405 1.00 0.00 H new ATOM 0 HE2 MET A 19 36.527 5.887 4.651 1.00 0.00 H new ATOM 0 HE3 MET A 19 37.118 4.353 5.335 1.00 0.00 H new ATOM 290 N ILE A 20 39.708 5.923 -0.475 1.00 0.00 N ATOM 291 CA ILE A 20 39.114 5.668 -1.768 1.00 0.00 C ATOM 292 C ILE A 20 37.621 5.931 -1.573 1.00 0.00 C ATOM 293 O ILE A 20 36.833 5.937 -2.519 1.00 0.00 O ATOM 294 CB ILE A 20 39.367 4.223 -2.283 1.00 0.00 C ATOM 295 CG1 ILE A 20 40.829 4.102 -2.747 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.435 3.913 -3.464 1.00 0.00 C ATOM 297 CD1 ILE A 20 41.783 4.357 -1.570 1.00 0.00 C ATOM 0 H ILE A 20 40.396 6.676 -0.456 1.00 0.00 H new ATOM 0 HA ILE A 20 39.559 6.309 -2.530 1.00 0.00 H new ATOM 0 HB ILE A 20 39.170 3.516 -1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 20 41.006 3.109 -3.159 1.00 0.00 H new ATOM 0 HG13 ILE A 20 41.025 4.818 -3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.620 2.899 -3.817 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.398 4.001 -3.142 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.625 4.619 -4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 20 42.814 4.268 -1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 20 41.616 5.360 -1.177 1.00 0.00 H new ATOM 0 HD13 ILE A 20 41.597 3.624 -0.785 1.00 0.00 H new ATOM 309 N GLN A 21 37.262 6.157 -0.286 1.00 0.00 N ATOM 310 CA GLN A 21 35.877 6.433 0.105 1.00 0.00 C ATOM 311 C GLN A 21 35.747 7.848 0.668 1.00 0.00 C ATOM 312 O GLN A 21 34.681 8.458 0.575 1.00 0.00 O ATOM 313 CB GLN A 21 35.426 5.420 1.161 1.00 0.00 C ATOM 314 CG GLN A 21 33.922 5.564 1.408 1.00 0.00 C ATOM 315 CD GLN A 21 33.443 4.423 2.309 1.00 0.00 C ATOM 316 OE1 GLN A 21 34.036 3.363 2.332 1.00 0.00 O ATOM 317 NE2 GLN A 21 32.388 4.597 3.056 1.00 0.00 N ATOM 0 H GLN A 21 37.921 6.151 0.493 1.00 0.00 H new ATOM 0 HA GLN A 21 35.245 6.348 -0.779 1.00 0.00 H new ATOM 0 HB2 GLN A 21 35.654 4.408 0.828 1.00 0.00 H new ATOM 0 HB3 GLN A 21 35.973 5.581 2.090 1.00 0.00 H new ATOM 0 HG2 GLN A 21 33.710 6.525 1.876 1.00 0.00 H new ATOM 0 HG3 GLN A 21 33.383 5.545 0.461 1.00 0.00 H new ATOM 0 HE21 GLN A 21 31.890 5.487 3.036 1.00 0.00 H new ATOM 0 HE22 GLN A 21 32.061 3.843 3.660 1.00 0.00 H new ATOM 326 N ASN A 22 36.836 8.377 1.250 1.00 0.00 N ATOM 327 CA ASN A 22 36.822 9.730 1.813 1.00 0.00 C ATOM 328 C ASN A 22 37.624 10.657 0.914 1.00 0.00 C ATOM 329 O ASN A 22 37.476 11.878 0.968 1.00 0.00 O ATOM 330 CB ASN A 22 37.430 9.716 3.218 1.00 0.00 C ATOM 331 CG ASN A 22 37.464 11.140 3.777 1.00 0.00 C ATOM 332 OD1 ASN A 22 38.409 11.871 3.553 1.00 0.00 O ATOM 333 ND2 ASN A 22 36.466 11.568 4.501 1.00 0.00 N ATOM 0 H ASN A 22 37.728 7.891 1.341 1.00 0.00 H new ATOM 0 HA ASN A 22 35.793 10.085 1.877 1.00 0.00 H new ATOM 0 HB2 ASN A 22 36.843 9.072 3.873 1.00 0.00 H new ATOM 0 HB3 ASN A 22 38.438 9.303 3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 22 36.479 12.515 4.879 1.00 0.00 H new ATOM 0 HD22 ASN A 22 35.673 10.955 4.689 1.00 0.00 H new ATOM 340 N HIS A 23 38.472 10.061 0.080 1.00 0.00 N ATOM 341 CA HIS A 23 39.300 10.832 -0.843 1.00 0.00 C ATOM 342 C HIS A 23 38.478 11.919 -1.537 1.00 0.00 C ATOM 343 O HIS A 23 37.258 11.811 -1.653 1.00 0.00 O ATOM 344 CB HIS A 23 39.910 9.901 -1.894 1.00 0.00 C ATOM 345 CG HIS A 23 38.815 9.299 -2.734 1.00 0.00 C ATOM 346 ND1 HIS A 23 37.562 9.010 -2.218 1.00 0.00 N ATOM 347 CD2 HIS A 23 38.770 8.935 -4.057 1.00 0.00 C ATOM 348 CE1 HIS A 23 36.821 8.495 -3.216 1.00 0.00 C ATOM 349 NE2 HIS A 23 37.510 8.428 -4.359 1.00 0.00 N ATOM 0 H HIS A 23 38.604 9.051 0.024 1.00 0.00 H new ATOM 0 HA HIS A 23 40.095 11.311 -0.271 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.604 10.455 -2.526 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.483 9.112 -1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.588 9.028 -4.756 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.795 8.175 -3.107 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.182 8.080 -5.260 1.00 0.00 H new ATOM 357 N HIS A 24 39.159 12.963 -1.998 1.00 0.00 N ATOM 358 CA HIS A 24 38.483 14.062 -2.682 1.00 0.00 C ATOM 359 C HIS A 24 39.502 15.013 -3.302 1.00 0.00 C ATOM 360 O HIS A 24 40.643 14.632 -3.562 1.00 0.00 O ATOM 361 CB HIS A 24 37.601 14.829 -1.696 1.00 0.00 C ATOM 362 CG HIS A 24 36.807 15.869 -2.439 1.00 0.00 C ATOM 363 ND1 HIS A 24 37.403 16.972 -3.028 1.00 0.00 N ATOM 364 CD2 HIS A 24 35.463 15.986 -2.697 1.00 0.00 C ATOM 365 CE1 HIS A 24 36.430 17.698 -3.606 1.00 0.00 C ATOM 366 NE2 HIS A 24 35.228 17.143 -3.434 1.00 0.00 N ATOM 0 H HIS A 24 40.170 13.072 -1.912 1.00 0.00 H new ATOM 0 HA HIS A 24 37.862 13.644 -3.474 1.00 0.00 H new ATOM 0 HB2 HIS A 24 36.929 14.142 -1.182 1.00 0.00 H new ATOM 0 HB3 HIS A 24 38.218 15.303 -0.933 1.00 0.00 H new ATOM 0 HD2 HIS A 24 34.704 15.287 -2.377 1.00 0.00 H new ATOM 0 HE1 HIS A 24 36.600 18.619 -4.144 1.00 0.00 H new ATOM 0 HE2 HIS A 24 34.330 17.492 -3.770 1.00 0.00 H new TER 374 HIS A 24