USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 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 Set 1.1: A 19 MET CE :methyl 160:sc= 0 (180deg=-0.33) USER MOD Set 1.2: A 24 HIS :FLIP no HD1:sc= -0.282 F(o=-0.87,f=-0.28) USER MOD Single : A 1 PHE N :NH3+ 163:sc= 0.562 (180deg=0.0448) USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= -0.0544 (180deg=-0.505) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.6 F(o=-2.4!,f=-1.6) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.964 F(o=-1.8,f=-0.96) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.668 K(o=-0.67,f=-1.5) USER MOD Single : A 23 HIS : no HD1:sc= -3.84 K(o=-3.8,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 58.713 1.064 2.047 1.00 0.00 N ATOM 2 CA PHE A 1 57.452 1.518 1.469 1.00 0.00 C ATOM 3 C PHE A 1 57.700 2.621 0.446 1.00 0.00 C ATOM 4 O PHE A 1 56.759 3.168 -0.130 1.00 0.00 O ATOM 5 CB PHE A 1 56.529 2.039 2.572 1.00 0.00 C ATOM 6 CG PHE A 1 56.443 1.018 3.681 1.00 0.00 C ATOM 7 CD1 PHE A 1 55.474 -0.008 3.622 1.00 0.00 C ATOM 8 CD2 PHE A 1 57.330 1.088 4.777 1.00 0.00 C ATOM 9 CE1 PHE A 1 55.394 -0.963 4.659 1.00 0.00 C ATOM 10 CE2 PHE A 1 57.250 0.133 5.814 1.00 0.00 C ATOM 11 CZ PHE A 1 56.282 -0.893 5.755 1.00 0.00 C ATOM 0 H1 PHE A 1 58.523 0.538 2.924 1.00 0.00 H new ATOM 0 H2 PHE A 1 59.202 0.444 1.370 1.00 0.00 H new ATOM 0 H3 PHE A 1 59.313 1.886 2.259 1.00 0.00 H new ATOM 0 HA PHE A 1 56.977 0.674 0.969 1.00 0.00 H new ATOM 0 HB2 PHE A 1 56.908 2.984 2.962 1.00 0.00 H new ATOM 0 HB3 PHE A 1 55.536 2.236 2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 1 54.795 -0.062 2.784 1.00 0.00 H new ATOM 0 HD2 PHE A 1 58.071 1.873 4.822 1.00 0.00 H new ATOM 0 HE1 PHE A 1 54.653 -1.748 4.614 1.00 0.00 H new ATOM 0 HE2 PHE A 1 57.929 0.187 6.652 1.00 0.00 H new ATOM 0 HZ PHE A 1 56.221 -1.624 6.548 1.00 0.00 H new ATOM 23 N LEU A 2 58.970 2.942 0.224 1.00 0.00 N ATOM 24 CA LEU A 2 59.329 3.984 -0.733 1.00 0.00 C ATOM 25 C LEU A 2 58.569 5.271 -0.413 1.00 0.00 C ATOM 26 O LEU A 2 58.178 6.014 -1.314 1.00 0.00 O ATOM 27 CB LEU A 2 58.998 3.518 -2.165 1.00 0.00 C ATOM 28 CG LEU A 2 60.029 2.485 -2.680 1.00 0.00 C ATOM 29 CD1 LEU A 2 61.355 3.170 -3.070 1.00 0.00 C ATOM 30 CD2 LEU A 2 60.293 1.412 -1.612 1.00 0.00 C ATOM 0 H LEU A 2 59.763 2.500 0.689 1.00 0.00 H new ATOM 0 HA LEU A 2 60.399 4.179 -0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.001 3.078 -2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 2 58.979 4.379 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 2 59.610 2.011 -3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 2 62.060 2.420 -3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 2 61.170 3.900 -3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 2 61.773 3.675 -2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 2 61.020 0.693 -1.990 1.00 0.00 H new ATOM 0 HD22 LEU A 2 60.684 1.884 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 2 59.362 0.896 -1.376 1.00 0.00 H new ATOM 42 N GLY A 3 58.364 5.525 0.875 1.00 0.00 N ATOM 43 CA GLY A 3 57.654 6.717 1.300 1.00 0.00 C ATOM 44 C GLY A 3 56.229 6.740 0.783 1.00 0.00 C ATOM 45 O GLY A 3 55.759 7.758 0.274 1.00 0.00 O ATOM 0 H GLY A 3 58.679 4.923 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 3 57.646 6.766 2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 3 58.183 7.601 0.945 1.00 0.00 H new ATOM 49 N ALA A 4 55.538 5.613 0.917 1.00 0.00 N ATOM 50 CA ALA A 4 54.158 5.515 0.455 1.00 0.00 C ATOM 51 C ALA A 4 54.045 5.980 -0.994 1.00 0.00 C ATOM 52 O ALA A 4 53.478 7.036 -1.274 1.00 0.00 O ATOM 53 CB ALA A 4 53.258 6.362 1.342 1.00 0.00 C ATOM 0 H ALA A 4 55.907 4.761 1.338 1.00 0.00 H new ATOM 0 HA ALA A 4 53.843 4.473 0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 4 52.228 6.286 0.993 1.00 0.00 H new ATOM 0 HB2 ALA A 4 53.320 6.005 2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 4 53.580 7.403 1.299 1.00 0.00 H new ATOM 59 N LEU A 5 54.591 5.186 -1.909 1.00 0.00 N ATOM 60 CA LEU A 5 54.548 5.528 -3.328 1.00 0.00 C ATOM 61 C LEU A 5 55.069 6.948 -3.539 1.00 0.00 C ATOM 62 O LEU A 5 54.826 7.558 -4.580 1.00 0.00 O ATOM 63 CB LEU A 5 53.104 5.414 -3.853 1.00 0.00 C ATOM 64 CG LEU A 5 52.690 3.938 -4.060 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.342 3.350 -5.329 1.00 0.00 C ATOM 66 CD2 LEU A 5 53.082 3.095 -2.835 1.00 0.00 C ATOM 0 H LEU A 5 55.065 4.308 -1.697 1.00 0.00 H new ATOM 0 HA LEU A 5 55.182 4.833 -3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 5 52.421 5.889 -3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.015 5.953 -4.796 1.00 0.00 H new ATOM 0 HG LEU A 5 51.607 3.909 -4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 5 53.033 2.312 -5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 5 53.027 3.925 -6.200 1.00 0.00 H new ATOM 0 HD13 LEU A 5 54.427 3.397 -5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.784 2.059 -2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 5 54.161 3.144 -2.690 1.00 0.00 H new ATOM 0 HD23 LEU A 5 52.579 3.484 -1.950 1.00 0.00 H new ATOM 78 N ILE A 6 55.779 7.465 -2.532 1.00 0.00 N ATOM 79 CA ILE A 6 56.345 8.821 -2.579 1.00 0.00 C ATOM 80 C ILE A 6 55.396 9.782 -3.267 1.00 0.00 C ATOM 81 O ILE A 6 54.181 9.613 -3.161 1.00 0.00 O ATOM 82 CB ILE A 6 57.780 8.810 -3.212 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.673 9.872 -2.535 1.00 0.00 C ATOM 84 CG2 ILE A 6 57.749 9.043 -4.745 1.00 0.00 C ATOM 85 CD1 ILE A 6 60.076 9.828 -3.145 1.00 0.00 C ATOM 0 H ILE A 6 55.978 6.962 -1.667 1.00 0.00 H new ATOM 0 HA ILE A 6 56.464 9.186 -1.559 1.00 0.00 H new ATOM 0 HB ILE A 6 58.198 7.818 -3.040 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.239 10.863 -2.666 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.726 9.687 -1.462 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.766 9.027 -5.136 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.164 8.256 -5.221 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.294 10.011 -4.957 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.705 10.578 -2.666 1.00 0.00 H new ATOM 0 HD12 ILE A 6 60.509 8.840 -2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.015 10.035 -4.213 1.00 0.00 H new ATOM 97 N LYS A 7 55.914 10.892 -3.813 1.00 0.00 N ATOM 98 CA LYS A 7 55.008 11.935 -4.289 1.00 0.00 C ATOM 99 C LYS A 7 54.198 12.243 -3.037 1.00 0.00 C ATOM 100 O LYS A 7 53.020 12.603 -3.037 1.00 0.00 O ATOM 101 CB LYS A 7 54.121 11.442 -5.447 1.00 0.00 C ATOM 102 CG LYS A 7 53.516 12.641 -6.211 1.00 0.00 C ATOM 103 CD LYS A 7 54.493 13.141 -7.286 1.00 0.00 C ATOM 104 CE LYS A 7 53.894 14.359 -7.991 1.00 0.00 C ATOM 105 NZ LYS A 7 53.790 15.489 -7.024 1.00 0.00 N ATOM 0 H LYS A 7 56.909 11.083 -3.931 1.00 0.00 H new ATOM 0 HA LYS A 7 55.518 12.805 -4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.710 10.828 -6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.322 10.810 -5.058 1.00 0.00 H new ATOM 0 HG2 LYS A 7 52.575 12.347 -6.675 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.289 13.447 -5.514 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.448 13.404 -6.831 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.691 12.350 -8.009 1.00 0.00 H new ATOM 0 HE2 LYS A 7 54.518 14.646 -8.837 1.00 0.00 H new ATOM 0 HE3 LYS A 7 52.909 14.115 -8.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 53.731 16.387 -7.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 52.937 15.370 -6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.630 15.499 -6.411 1.00 0.00 H new ATOM 119 N GLY A 8 54.932 11.928 -1.977 1.00 0.00 N ATOM 120 CA GLY A 8 54.519 11.947 -0.615 1.00 0.00 C ATOM 121 C GLY A 8 53.072 11.537 -0.448 1.00 0.00 C ATOM 122 O GLY A 8 52.174 12.375 -0.358 1.00 0.00 O ATOM 0 H GLY A 8 55.903 11.632 -2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.154 11.276 -0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.660 12.949 -0.209 1.00 0.00 H new ATOM 126 N ALA A 9 52.858 10.226 -0.417 1.00 0.00 N ATOM 127 CA ALA A 9 51.524 9.671 -0.268 1.00 0.00 C ATOM 128 C ALA A 9 50.608 10.233 -1.342 1.00 0.00 C ATOM 129 O ALA A 9 49.735 11.041 -1.045 1.00 0.00 O ATOM 130 CB ALA A 9 50.974 9.998 1.111 1.00 0.00 C ATOM 0 H ALA A 9 53.597 9.528 -0.494 1.00 0.00 H new ATOM 0 HA ALA A 9 51.576 8.588 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.974 9.578 1.213 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.626 9.572 1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.928 11.080 1.237 1.00 0.00 H new ATOM 136 N ILE A 10 50.828 9.803 -2.588 1.00 0.00 N ATOM 137 CA ILE A 10 50.029 10.273 -3.726 1.00 0.00 C ATOM 138 C ILE A 10 50.297 11.769 -3.961 1.00 0.00 C ATOM 139 O ILE A 10 50.916 12.144 -4.958 1.00 0.00 O ATOM 140 CB ILE A 10 48.491 9.979 -3.514 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.132 8.618 -4.142 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.604 11.075 -4.139 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.942 7.506 -3.469 1.00 0.00 C ATOM 0 H ILE A 10 51.553 9.130 -2.835 1.00 0.00 H new ATOM 0 HA ILE A 10 50.329 9.723 -4.618 1.00 0.00 H new ATOM 0 HB ILE A 10 48.304 9.963 -2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.066 8.424 -4.027 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.339 8.635 -5.212 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.554 10.834 -3.970 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.834 12.036 -3.678 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.796 11.131 -5.211 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.684 6.546 -3.917 1.00 0.00 H new ATOM 0 HD12 ILE A 10 50.006 7.697 -3.607 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.713 7.483 -2.404 1.00 0.00 H new ATOM 155 N HIS A 11 49.834 12.611 -3.045 1.00 0.00 N ATOM 156 CA HIS A 11 50.027 14.055 -3.156 1.00 0.00 C ATOM 157 C HIS A 11 50.062 14.663 -1.764 1.00 0.00 C ATOM 158 O HIS A 11 50.191 15.876 -1.599 1.00 0.00 O ATOM 159 CB HIS A 11 48.883 14.678 -3.962 1.00 0.00 C ATOM 160 CG HIS A 11 49.003 14.272 -5.405 1.00 0.00 C ATOM 161 ND1 HIS A 11 50.056 14.316 -6.285 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 47.939 13.738 -6.115 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 49.654 13.818 -7.521 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 48.371 13.484 -7.363 1.00 0.00 N flip ATOM 0 H HIS A 11 49.320 12.319 -2.214 1.00 0.00 H new ATOM 0 HA HIS A 11 50.968 14.255 -3.668 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.923 14.353 -3.561 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.913 15.764 -3.876 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.944 13.559 -5.735 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.251 13.722 -8.416 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.789 13.085 -8.099 1.00 0.00 H new ATOM 172 N GLY A 12 49.943 13.793 -0.762 1.00 0.00 N ATOM 173 CA GLY A 12 49.955 14.208 0.638 1.00 0.00 C ATOM 174 C GLY A 12 48.731 13.708 1.378 1.00 0.00 C ATOM 175 O GLY A 12 48.289 14.317 2.352 1.00 0.00 O ATOM 0 H GLY A 12 49.836 12.788 -0.897 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.854 13.829 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.997 15.296 0.695 1.00 0.00 H new ATOM 179 N GLY A 13 48.179 12.592 0.911 1.00 0.00 N ATOM 180 CA GLY A 13 47.002 12.019 1.534 1.00 0.00 C ATOM 181 C GLY A 13 45.895 13.043 1.688 1.00 0.00 C ATOM 182 O GLY A 13 45.592 13.482 2.798 1.00 0.00 O ATOM 0 H GLY A 13 48.530 12.072 0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.643 11.183 0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.267 11.619 2.513 1.00 0.00 H new ATOM 186 N ARG A 14 45.291 13.426 0.567 1.00 0.00 N ATOM 187 CA ARG A 14 44.212 14.409 0.588 1.00 0.00 C ATOM 188 C ARG A 14 43.443 14.372 -0.736 1.00 0.00 C ATOM 189 O ARG A 14 42.238 14.619 -0.775 1.00 0.00 O ATOM 190 CB ARG A 14 44.806 15.817 0.839 1.00 0.00 C ATOM 191 CG ARG A 14 43.843 16.682 1.673 1.00 0.00 C ATOM 192 CD ARG A 14 42.474 16.774 0.985 1.00 0.00 C ATOM 193 NE ARG A 14 41.745 17.966 1.502 1.00 0.00 N ATOM 194 CZ ARG A 14 41.474 18.065 2.775 1.00 0.00 C ATOM 195 NH1 ARG A 14 40.725 17.167 3.354 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.956 19.061 3.468 1.00 0.00 N ATOM 0 H ARG A 14 45.528 13.074 -0.361 1.00 0.00 H new ATOM 0 HA ARG A 14 43.516 14.172 1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.760 15.726 1.358 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.007 16.306 -0.114 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.729 16.253 2.669 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.260 17.681 1.802 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.601 16.851 -0.095 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.897 15.869 1.175 1.00 0.00 H new ATOM 0 HE ARG A 14 41.457 18.705 0.861 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.351 16.388 2.812 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.513 17.244 4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 14 42.544 19.761 3.015 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.745 19.139 4.463 1.00 0.00 H new ATOM 210 N PHE A 15 44.148 14.054 -1.821 1.00 0.00 N ATOM 211 CA PHE A 15 43.518 13.986 -3.138 1.00 0.00 C ATOM 212 C PHE A 15 42.210 13.199 -3.071 1.00 0.00 C ATOM 213 O PHE A 15 41.237 13.538 -3.745 1.00 0.00 O ATOM 214 CB PHE A 15 44.468 13.326 -4.141 1.00 0.00 C ATOM 215 CG PHE A 15 43.894 13.448 -5.535 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.261 12.341 -6.145 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.992 14.673 -6.230 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.727 12.460 -7.446 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.457 14.792 -7.531 1.00 0.00 C ATOM 220 CZ PHE A 15 42.825 13.687 -8.139 1.00 0.00 C ATOM 0 H PHE A 15 45.146 13.841 -1.815 1.00 0.00 H new ATOM 0 HA PHE A 15 43.297 15.002 -3.465 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.448 13.801 -4.097 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.611 12.276 -3.886 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.186 11.403 -5.615 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.476 15.519 -5.766 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.244 11.614 -7.911 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.532 15.730 -8.061 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.416 13.779 -9.134 1.00 0.00 H new ATOM 230 N ILE A 16 42.190 12.151 -2.243 1.00 0.00 N ATOM 231 CA ILE A 16 40.990 11.325 -2.079 1.00 0.00 C ATOM 232 C ILE A 16 40.178 11.825 -0.884 1.00 0.00 C ATOM 233 O ILE A 16 39.195 12.547 -1.052 1.00 0.00 O ATOM 234 CB ILE A 16 41.353 9.832 -1.860 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.310 9.339 -2.987 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.058 9.002 -1.872 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.776 9.499 -2.557 1.00 0.00 C ATOM 0 H ILE A 16 42.986 11.855 -1.678 1.00 0.00 H new ATOM 0 HA ILE A 16 40.402 11.406 -2.993 1.00 0.00 H new ATOM 0 HB ILE A 16 41.860 9.716 -0.902 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.104 8.293 -3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.129 9.906 -3.900 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.299 7.950 -1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.400 9.343 -1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.557 9.124 -2.832 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.430 9.150 -3.356 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.983 10.549 -2.352 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.957 8.911 -1.657 1.00 0.00 H new ATOM 249 N HIS A 17 40.600 11.447 0.321 1.00 0.00 N ATOM 250 CA HIS A 17 39.907 11.873 1.536 1.00 0.00 C ATOM 251 C HIS A 17 40.709 11.463 2.765 1.00 0.00 C ATOM 252 O HIS A 17 40.170 10.880 3.706 1.00 0.00 O ATOM 253 CB HIS A 17 38.514 11.242 1.597 1.00 0.00 C ATOM 254 CG HIS A 17 37.747 11.828 2.752 1.00 0.00 C ATOM 255 ND1 HIS A 17 38.106 12.718 3.733 1.00 0.00 N flip ATOM 256 CD2 HIS A 17 36.422 11.502 2.999 1.00 0.00 C flip ATOM 257 CE1 HIS A 17 37.021 12.943 4.577 1.00 0.00 C flip ATOM 258 NE2 HIS A 17 36.034 12.186 4.090 1.00 0.00 N flip ATOM 0 H HIS A 17 41.412 10.851 0.482 1.00 0.00 H new ATOM 0 HA HIS A 17 39.806 12.958 1.519 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.980 11.422 0.664 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.597 10.161 1.713 1.00 0.00 H new ATOM 0 HD2 HIS A 17 35.813 10.823 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 17 36.985 13.591 5.440 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.100 12.133 4.496 1.00 0.00 H new ATOM 266 N GLY A 18 42.010 11.758 2.736 1.00 0.00 N ATOM 267 CA GLY A 18 42.916 11.411 3.827 1.00 0.00 C ATOM 268 C GLY A 18 43.995 10.473 3.325 1.00 0.00 C ATOM 269 O GLY A 18 45.166 10.610 3.671 1.00 0.00 O ATOM 0 H GLY A 18 42.461 12.241 1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.369 12.314 4.236 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.360 10.939 4.637 1.00 0.00 H new ATOM 273 N MET A 19 43.555 9.548 2.473 1.00 0.00 N ATOM 274 CA MET A 19 44.399 8.546 1.813 1.00 0.00 C ATOM 275 C MET A 19 43.622 7.246 1.683 1.00 0.00 C ATOM 276 O MET A 19 43.629 6.397 2.569 1.00 0.00 O ATOM 277 CB MET A 19 45.790 8.369 2.481 1.00 0.00 C ATOM 278 CG MET A 19 46.515 7.131 1.934 1.00 0.00 C ATOM 279 SD MET A 19 46.694 7.286 0.140 1.00 0.00 S ATOM 280 CE MET A 19 47.882 5.939 -0.087 1.00 0.00 C ATOM 0 H MET A 19 42.572 9.471 2.213 1.00 0.00 H new ATOM 0 HA MET A 19 44.639 8.906 0.813 1.00 0.00 H new ATOM 0 HB2 MET A 19 46.397 9.257 2.304 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.669 8.276 3.560 1.00 0.00 H new ATOM 0 HG2 MET A 19 47.495 7.033 2.402 1.00 0.00 H new ATOM 0 HG3 MET A 19 45.954 6.229 2.178 1.00 0.00 H new ATOM 0 HE1 MET A 19 47.872 5.616 -1.128 1.00 0.00 H new ATOM 0 HE2 MET A 19 48.881 6.287 0.175 1.00 0.00 H new ATOM 0 HE3 MET A 19 47.609 5.101 0.555 1.00 0.00 H new ATOM 290 N ILE A 20 42.877 7.148 0.575 1.00 0.00 N ATOM 291 CA ILE A 20 42.007 6.002 0.352 1.00 0.00 C ATOM 292 C ILE A 20 40.975 6.063 1.458 1.00 0.00 C ATOM 293 O ILE A 20 40.379 5.062 1.850 1.00 0.00 O ATOM 294 CB ILE A 20 42.771 4.648 0.421 1.00 0.00 C ATOM 295 CG1 ILE A 20 44.117 4.756 -0.331 1.00 0.00 C ATOM 296 CG2 ILE A 20 41.906 3.515 -0.173 1.00 0.00 C ATOM 297 CD1 ILE A 20 43.936 5.410 -1.708 1.00 0.00 C ATOM 0 H ILE A 20 42.863 7.844 -0.170 1.00 0.00 H new ATOM 0 HA ILE A 20 41.570 6.048 -0.645 1.00 0.00 H new ATOM 0 HB ILE A 20 42.977 4.413 1.465 1.00 0.00 H new ATOM 0 HG12 ILE A 20 44.821 5.340 0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 20 44.549 3.763 -0.452 1.00 0.00 H new ATOM 0 HG21 ILE A 20 42.452 2.573 -0.119 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.979 3.430 0.394 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.675 3.741 -1.214 1.00 0.00 H new ATOM 0 HD11 ILE A 20 44.901 5.471 -2.211 1.00 0.00 H new ATOM 0 HD12 ILE A 20 43.251 4.811 -2.308 1.00 0.00 H new ATOM 0 HD13 ILE A 20 43.527 6.413 -1.584 1.00 0.00 H new ATOM 309 N GLN A 21 40.860 7.276 2.001 1.00 0.00 N ATOM 310 CA GLN A 21 39.996 7.555 3.141 1.00 0.00 C ATOM 311 C GLN A 21 40.848 7.263 4.359 1.00 0.00 C ATOM 312 O GLN A 21 40.374 6.818 5.405 1.00 0.00 O ATOM 313 CB GLN A 21 38.716 6.689 3.128 1.00 0.00 C ATOM 314 CG GLN A 21 37.608 7.379 3.934 1.00 0.00 C ATOM 315 CD GLN A 21 36.392 6.456 4.026 1.00 0.00 C ATOM 316 OE1 GLN A 21 35.536 6.470 3.163 1.00 0.00 O ATOM 317 NE2 GLN A 21 36.279 5.647 5.044 1.00 0.00 N ATOM 0 H GLN A 21 41.366 8.093 1.659 1.00 0.00 H new ATOM 0 HA GLN A 21 39.639 8.585 3.126 1.00 0.00 H new ATOM 0 HB2 GLN A 21 38.385 6.530 2.102 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.927 5.707 3.551 1.00 0.00 H new ATOM 0 HG2 GLN A 21 37.969 7.623 4.933 1.00 0.00 H new ATOM 0 HG3 GLN A 21 37.329 8.319 3.458 1.00 0.00 H new ATOM 0 HE21 GLN A 21 36.997 5.635 5.768 1.00 0.00 H new ATOM 0 HE22 GLN A 21 35.473 5.027 5.115 1.00 0.00 H new ATOM 326 N ASN A 22 42.143 7.497 4.156 1.00 0.00 N ATOM 327 CA ASN A 22 43.156 7.252 5.160 1.00 0.00 C ATOM 328 C ASN A 22 42.979 5.872 5.756 1.00 0.00 C ATOM 329 O ASN A 22 42.700 5.707 6.943 1.00 0.00 O ATOM 330 CB ASN A 22 43.146 8.367 6.196 1.00 0.00 C ATOM 331 CG ASN A 22 44.031 7.993 7.390 1.00 0.00 C ATOM 332 OD1 ASN A 22 45.032 7.323 7.233 1.00 0.00 O ATOM 333 ND2 ASN A 22 43.701 8.403 8.584 1.00 0.00 N ATOM 0 H ASN A 22 42.514 7.865 3.280 1.00 0.00 H new ATOM 0 HA ASN A 22 44.145 7.264 4.703 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.503 9.293 5.746 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.126 8.549 6.534 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.284 8.161 9.385 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.860 8.966 8.716 1.00 0.00 H new ATOM 340 N HIS A 23 43.169 4.880 4.887 1.00 0.00 N ATOM 341 CA HIS A 23 43.054 3.478 5.291 1.00 0.00 C ATOM 342 C HIS A 23 44.344 3.023 5.978 1.00 0.00 C ATOM 343 O HIS A 23 44.594 3.367 7.133 1.00 0.00 O ATOM 344 CB HIS A 23 42.776 2.595 4.061 1.00 0.00 C ATOM 345 CG HIS A 23 41.339 2.742 3.635 1.00 0.00 C ATOM 346 ND1 HIS A 23 40.792 1.982 2.613 1.00 0.00 N ATOM 347 CD2 HIS A 23 40.325 3.550 4.087 1.00 0.00 C ATOM 348 CE1 HIS A 23 39.503 2.342 2.486 1.00 0.00 C ATOM 349 NE2 HIS A 23 39.167 3.294 3.360 1.00 0.00 N ATOM 0 H HIS A 23 43.402 5.019 3.904 1.00 0.00 H new ATOM 0 HA HIS A 23 42.225 3.381 5.992 1.00 0.00 H new ATOM 0 HB2 HIS A 23 43.437 2.879 3.242 1.00 0.00 H new ATOM 0 HB3 HIS A 23 42.989 1.552 4.296 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.413 4.273 4.884 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.822 1.914 1.765 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.256 3.739 3.471 1.00 0.00 H new ATOM 357 N HIS A 24 45.156 2.251 5.262 1.00 0.00 N ATOM 358 CA HIS A 24 46.412 1.758 5.816 1.00 0.00 C ATOM 359 C HIS A 24 47.413 2.898 5.972 1.00 0.00 C ATOM 360 O HIS A 24 48.602 2.668 6.194 1.00 0.00 O ATOM 361 CB HIS A 24 47.000 0.681 4.903 1.00 0.00 C ATOM 362 CG HIS A 24 47.132 1.224 3.505 1.00 0.00 C ATOM 363 ND1 HIS A 24 47.923 2.215 2.978 1.00 0.00 N flip ATOM 364 CD2 HIS A 24 46.381 0.735 2.449 1.00 0.00 C flip ATOM 365 CE1 HIS A 24 47.669 2.339 1.615 1.00 0.00 C flip ATOM 366 NE2 HIS A 24 46.732 1.425 1.348 1.00 0.00 N flip ATOM 0 H HIS A 24 44.969 1.955 4.304 1.00 0.00 H new ATOM 0 HA HIS A 24 46.210 1.330 6.798 1.00 0.00 H new ATOM 0 HB2 HIS A 24 47.975 0.366 5.276 1.00 0.00 H new ATOM 0 HB3 HIS A 24 46.359 -0.200 4.903 1.00 0.00 H new ATOM 0 HD2 HIS A 24 45.647 -0.056 2.500 1.00 0.00 H new ATOM 0 HE1 HIS A 24 48.131 3.027 0.922 1.00 0.00 H new ATOM 0 HE2 HIS A 24 46.332 1.269 0.423 1.00 0.00 H new TER 374 HIS A 24