USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 21 GLN : amide:sc= 0.017 X(o=-0.68,f=-0.62) USER MOD Set 1.2: A 24 HIS : no HE2:sc= -0.693 X(o=-0.68,f=-0.42) USER MOD Single : A 1 PHE N :NH3+ 153:sc= 0.769 (180deg=0.304) USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= -0.0561 (180deg=-0.561) USER MOD Single : A 11 HIS : no HE2:sc= -1.68! C(o=-1.7!,f=-4.3!) USER MOD Single : A 17 HIS : no HD1:sc= -2.66! C(o=-2.7!,f=-4.5!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -1.1 F(o=-2.9!,f=-1.1) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.568 1.380 -0.677 1.00 0.00 N ATOM 2 CA PHE A 1 62.636 1.440 0.316 1.00 0.00 C ATOM 3 C PHE A 1 62.175 2.209 1.550 1.00 0.00 C ATOM 4 O PHE A 1 62.375 1.763 2.681 1.00 0.00 O ATOM 5 CB PHE A 1 63.869 2.120 -0.284 1.00 0.00 C ATOM 6 CG PHE A 1 64.357 1.323 -1.469 1.00 0.00 C ATOM 7 CD1 PHE A 1 65.298 0.287 -1.285 1.00 0.00 C ATOM 8 CD2 PHE A 1 63.871 1.613 -2.763 1.00 0.00 C ATOM 9 CE1 PHE A 1 65.754 -0.458 -2.395 1.00 0.00 C ATOM 10 CE2 PHE A 1 64.325 0.868 -3.872 1.00 0.00 C ATOM 11 CZ PHE A 1 65.268 -0.167 -3.689 1.00 0.00 C ATOM 0 H1 PHE A 1 61.982 1.288 -1.627 1.00 0.00 H new ATOM 0 H2 PHE A 1 60.960 0.559 -0.483 1.00 0.00 H new ATOM 0 H3 PHE A 1 61.001 2.250 -0.629 1.00 0.00 H new ATOM 0 HA PHE A 1 62.892 0.423 0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 1 63.623 3.136 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 1 64.656 2.196 0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 1 65.669 0.064 -0.296 1.00 0.00 H new ATOM 0 HD2 PHE A 1 63.151 2.406 -2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 1 66.474 -1.250 -2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 1 63.951 1.089 -4.861 1.00 0.00 H new ATOM 0 HZ PHE A 1 65.617 -0.736 -4.538 1.00 0.00 H new ATOM 23 N LEU A 2 61.559 3.366 1.327 1.00 0.00 N ATOM 24 CA LEU A 2 61.075 4.187 2.431 1.00 0.00 C ATOM 25 C LEU A 2 59.875 3.515 3.098 1.00 0.00 C ATOM 26 O LEU A 2 60.028 2.755 4.055 1.00 0.00 O ATOM 27 CB LEU A 2 60.676 5.580 1.914 1.00 0.00 C ATOM 28 CG LEU A 2 61.928 6.438 1.678 1.00 0.00 C ATOM 29 CD1 LEU A 2 62.896 5.711 0.736 1.00 0.00 C ATOM 30 CD2 LEU A 2 61.509 7.775 1.057 1.00 0.00 C ATOM 0 H LEU A 2 61.384 3.754 0.400 1.00 0.00 H new ATOM 0 HA LEU A 2 61.873 4.296 3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 2 60.112 5.484 0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 2 60.022 6.070 2.635 1.00 0.00 H new ATOM 0 HG LEU A 2 62.431 6.614 2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 2 63.780 6.328 0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 2 63.192 4.761 1.181 1.00 0.00 H new ATOM 0 HD13 LEU A 2 62.404 5.526 -0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 2 62.393 8.390 0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 2 61.005 7.593 0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 2 60.831 8.294 1.734 1.00 0.00 H new ATOM 42 N GLY A 3 58.683 3.802 2.584 1.00 0.00 N ATOM 43 CA GLY A 3 57.471 3.224 3.134 1.00 0.00 C ATOM 44 C GLY A 3 56.239 3.655 2.362 1.00 0.00 C ATOM 45 O GLY A 3 55.111 3.429 2.800 1.00 0.00 O ATOM 0 H GLY A 3 58.535 4.428 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 3 57.548 2.137 3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 3 57.368 3.521 4.178 1.00 0.00 H new ATOM 49 N ALA A 4 56.459 4.278 1.209 1.00 0.00 N ATOM 50 CA ALA A 4 55.351 4.740 0.378 1.00 0.00 C ATOM 51 C ALA A 4 55.842 5.091 -1.023 1.00 0.00 C ATOM 52 O ALA A 4 57.045 5.187 -1.264 1.00 0.00 O ATOM 53 CB ALA A 4 54.699 5.955 1.019 1.00 0.00 C ATOM 0 H ALA A 4 57.386 4.474 0.830 1.00 0.00 H new ATOM 0 HA ALA A 4 54.617 3.938 0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 4 53.873 6.296 0.395 1.00 0.00 H new ATOM 0 HB2 ALA A 4 54.322 5.687 2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 4 55.434 6.754 1.116 1.00 0.00 H new ATOM 59 N LEU A 5 54.900 5.278 -1.944 1.00 0.00 N ATOM 60 CA LEU A 5 55.241 5.617 -3.324 1.00 0.00 C ATOM 61 C LEU A 5 55.557 7.106 -3.454 1.00 0.00 C ATOM 62 O LEU A 5 55.567 7.653 -4.556 1.00 0.00 O ATOM 63 CB LEU A 5 54.072 5.256 -4.251 1.00 0.00 C ATOM 64 CG LEU A 5 53.510 3.881 -3.871 1.00 0.00 C ATOM 65 CD1 LEU A 5 52.404 3.499 -4.860 1.00 0.00 C ATOM 66 CD2 LEU A 5 54.628 2.827 -3.916 1.00 0.00 C ATOM 0 H LEU A 5 53.899 5.201 -1.762 1.00 0.00 H new ATOM 0 HA LEU A 5 56.125 5.048 -3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.290 6.012 -4.176 1.00 0.00 H new ATOM 0 HB3 LEU A 5 54.408 5.247 -5.288 1.00 0.00 H new ATOM 0 HG LEU A 5 53.103 3.923 -2.861 1.00 0.00 H new ATOM 0 HD11 LEU A 5 52.000 2.522 -4.595 1.00 0.00 H new ATOM 0 HD12 LEU A 5 51.608 4.243 -4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 5 52.815 3.460 -5.869 1.00 0.00 H new ATOM 0 HD21 LEU A 5 54.221 1.853 -3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 5 55.043 2.779 -4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 5 55.414 3.100 -3.212 1.00 0.00 H new ATOM 78 N ILE A 6 55.810 7.756 -2.322 1.00 0.00 N ATOM 79 CA ILE A 6 56.122 9.185 -2.325 1.00 0.00 C ATOM 80 C ILE A 6 55.098 9.953 -3.118 1.00 0.00 C ATOM 81 O ILE A 6 53.900 9.748 -2.923 1.00 0.00 O ATOM 82 CB ILE A 6 57.549 9.462 -2.872 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.476 8.307 -2.463 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.092 10.787 -2.305 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.912 8.605 -2.908 1.00 0.00 C ATOM 0 H ILE A 6 55.806 7.323 -1.398 1.00 0.00 H new ATOM 0 HA ILE A 6 56.092 9.526 -1.290 1.00 0.00 H new ATOM 0 HB ILE A 6 57.508 9.539 -3.959 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.443 8.168 -1.382 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.132 7.376 -2.915 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.093 10.968 -2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.434 11.605 -2.598 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.134 10.727 -1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.562 7.781 -2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.941 8.721 -3.991 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.256 9.525 -2.435 1.00 0.00 H new ATOM 97 N LYS A 7 55.544 10.965 -3.886 1.00 0.00 N ATOM 98 CA LYS A 7 54.572 11.870 -4.507 1.00 0.00 C ATOM 99 C LYS A 7 53.740 12.321 -3.318 1.00 0.00 C ATOM 100 O LYS A 7 52.541 12.598 -3.369 1.00 0.00 O ATOM 101 CB LYS A 7 53.716 11.159 -5.560 1.00 0.00 C ATOM 102 CG LYS A 7 54.623 10.422 -6.547 1.00 0.00 C ATOM 103 CD LYS A 7 53.766 9.684 -7.575 1.00 0.00 C ATOM 104 CE LYS A 7 54.662 9.112 -8.674 1.00 0.00 C ATOM 105 NZ LYS A 7 55.256 10.228 -9.464 1.00 0.00 N ATOM 0 H LYS A 7 56.524 11.168 -4.083 1.00 0.00 H new ATOM 0 HA LYS A 7 55.037 12.693 -5.051 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.039 10.454 -5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.098 11.883 -6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.283 11.130 -7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.260 9.716 -6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.210 8.881 -7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.032 10.364 -8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.452 8.504 -8.234 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.083 8.459 -9.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.544 9.876 -10.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.552 10.984 -9.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.087 10.603 -8.964 1.00 0.00 H new ATOM 119 N GLY A 8 54.486 12.222 -2.225 1.00 0.00 N ATOM 120 CA GLY A 8 54.060 12.423 -0.880 1.00 0.00 C ATOM 121 C GLY A 8 52.624 12.005 -0.664 1.00 0.00 C ATOM 122 O GLY A 8 51.707 12.822 -0.724 1.00 0.00 O ATOM 0 H GLY A 8 55.475 11.980 -2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.706 11.857 -0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.173 13.475 -0.619 1.00 0.00 H new ATOM 126 N ALA A 9 52.442 10.713 -0.419 1.00 0.00 N ATOM 127 CA ALA A 9 51.118 10.152 -0.196 1.00 0.00 C ATOM 128 C ALA A 9 50.224 10.396 -1.407 1.00 0.00 C ATOM 129 O ALA A 9 49.084 10.832 -1.265 1.00 0.00 O ATOM 130 CB ALA A 9 50.494 10.763 1.049 1.00 0.00 C ATOM 0 H ALA A 9 53.200 10.032 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 9 51.216 9.076 -0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.503 10.336 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.123 10.549 1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.408 11.842 0.921 1.00 0.00 H new ATOM 136 N ILE A 10 50.758 10.109 -2.593 1.00 0.00 N ATOM 137 CA ILE A 10 50.022 10.291 -3.847 1.00 0.00 C ATOM 138 C ILE A 10 49.926 11.781 -4.198 1.00 0.00 C ATOM 139 O ILE A 10 49.975 12.155 -5.370 1.00 0.00 O ATOM 140 CB ILE A 10 48.593 9.615 -3.776 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.389 8.684 -4.990 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.446 10.650 -3.755 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.032 7.965 -4.896 1.00 0.00 C ATOM 0 H ILE A 10 51.704 9.747 -2.714 1.00 0.00 H new ATOM 0 HA ILE A 10 50.572 9.792 -4.645 1.00 0.00 H new ATOM 0 HB ILE A 10 48.560 9.052 -2.843 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.437 9.263 -5.912 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.194 7.950 -5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.489 10.131 -3.706 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.554 11.295 -2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.485 11.255 -4.661 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.905 7.313 -5.760 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.998 7.369 -3.984 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.230 8.703 -4.877 1.00 0.00 H new ATOM 155 N HIS A 11 49.792 12.623 -3.176 1.00 0.00 N ATOM 156 CA HIS A 11 49.690 14.062 -3.394 1.00 0.00 C ATOM 157 C HIS A 11 49.911 14.818 -2.088 1.00 0.00 C ATOM 158 O HIS A 11 50.292 15.989 -2.093 1.00 0.00 O ATOM 159 CB HIS A 11 48.313 14.409 -3.962 1.00 0.00 C ATOM 160 CG HIS A 11 48.285 15.858 -4.365 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.408 16.666 -4.293 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.278 16.656 -4.848 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.053 17.891 -4.722 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.765 17.940 -5.073 1.00 0.00 N ATOM 0 H HIS A 11 49.752 12.337 -2.198 1.00 0.00 H new ATOM 0 HA HIS A 11 50.460 14.358 -4.106 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.094 13.777 -4.823 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.541 14.213 -3.218 1.00 0.00 H new ATOM 0 HD1 HIS A 11 50.335 16.384 -3.973 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.262 16.336 -5.026 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.728 18.733 -4.776 1.00 0.00 H new ATOM 172 N GLY A 12 49.669 14.139 -0.965 1.00 0.00 N ATOM 173 CA GLY A 12 49.843 14.746 0.350 1.00 0.00 C ATOM 174 C GLY A 12 48.865 14.185 1.362 1.00 0.00 C ATOM 175 O GLY A 12 49.037 14.354 2.569 1.00 0.00 O ATOM 0 H GLY A 12 49.352 13.170 -0.943 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.862 14.576 0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.708 15.825 0.273 1.00 0.00 H new ATOM 179 N GLY A 13 47.828 13.517 0.864 1.00 0.00 N ATOM 180 CA GLY A 13 46.818 12.936 1.731 1.00 0.00 C ATOM 181 C GLY A 13 45.569 12.577 0.971 1.00 0.00 C ATOM 182 O GLY A 13 44.460 12.824 1.447 1.00 0.00 O ATOM 0 H GLY A 13 47.669 13.367 -0.132 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.220 12.044 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.571 13.641 2.525 1.00 0.00 H new ATOM 186 N ARG A 14 45.727 12.005 -0.221 1.00 0.00 N ATOM 187 CA ARG A 14 44.557 11.650 -1.008 1.00 0.00 C ATOM 188 C ARG A 14 43.695 12.894 -1.171 1.00 0.00 C ATOM 189 O ARG A 14 42.501 12.824 -1.464 1.00 0.00 O ATOM 190 CB ARG A 14 43.795 10.533 -0.308 1.00 0.00 C ATOM 191 CG ARG A 14 44.748 9.405 0.094 1.00 0.00 C ATOM 192 CD ARG A 14 43.965 8.362 0.891 1.00 0.00 C ATOM 193 NE ARG A 14 44.874 7.248 1.285 1.00 0.00 N ATOM 194 CZ ARG A 14 44.384 6.174 1.842 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.936 5.200 1.098 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.345 6.075 3.142 1.00 0.00 N ATOM 0 H ARG A 14 46.626 11.784 -0.650 1.00 0.00 H new ATOM 0 HA ARG A 14 44.846 11.288 -1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 14 43.293 10.926 0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.020 10.144 -0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.190 8.950 -0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.569 9.799 0.692 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.529 8.820 1.779 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.139 7.977 0.293 1.00 0.00 H new ATOM 0 HE ARG A 14 45.878 7.325 1.120 1.00 0.00 H new ATOM 0 HH11 ARG A 14 43.969 5.278 0.082 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.553 4.361 1.533 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.697 6.836 3.722 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.962 5.236 3.578 1.00 0.00 H new ATOM 210 N PHE A 15 44.341 14.042 -0.962 1.00 0.00 N ATOM 211 CA PHE A 15 43.673 15.327 -1.060 1.00 0.00 C ATOM 212 C PHE A 15 42.471 15.345 -0.128 1.00 0.00 C ATOM 213 O PHE A 15 41.368 14.971 -0.516 1.00 0.00 O ATOM 214 CB PHE A 15 43.247 15.594 -2.508 1.00 0.00 C ATOM 215 CG PHE A 15 42.901 17.059 -2.681 1.00 0.00 C ATOM 216 CD1 PHE A 15 41.622 17.532 -2.315 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.861 17.953 -3.205 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.304 18.899 -2.474 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.541 19.319 -3.365 1.00 0.00 C ATOM 220 CZ PHE A 15 42.262 19.792 -3.000 1.00 0.00 C ATOM 0 H PHE A 15 45.331 14.101 -0.723 1.00 0.00 H new ATOM 0 HA PHE A 15 44.361 16.118 -0.761 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.051 15.318 -3.190 1.00 0.00 H new ATOM 0 HB3 PHE A 15 42.387 14.975 -2.763 1.00 0.00 H new ATOM 0 HD1 PHE A 15 40.888 16.849 -1.914 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.840 17.592 -3.483 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.326 19.261 -2.193 1.00 0.00 H new ATOM 0 HE2 PHE A 15 44.275 20.002 -3.767 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.017 20.837 -3.123 1.00 0.00 H new ATOM 230 N ILE A 16 42.720 15.762 1.113 1.00 0.00 N ATOM 231 CA ILE A 16 41.691 15.823 2.155 1.00 0.00 C ATOM 232 C ILE A 16 41.341 14.417 2.646 1.00 0.00 C ATOM 233 O ILE A 16 41.116 14.236 3.838 1.00 0.00 O ATOM 234 CB ILE A 16 40.390 16.525 1.686 1.00 0.00 C ATOM 235 CG1 ILE A 16 40.712 17.875 0.990 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.470 16.753 2.896 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.000 18.991 2.010 1.00 0.00 C ATOM 0 H ILE A 16 43.641 16.068 1.426 1.00 0.00 H new ATOM 0 HA ILE A 16 42.118 16.416 2.964 1.00 0.00 H new ATOM 0 HB ILE A 16 39.884 15.887 0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.575 17.750 0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 16 39.873 18.167 0.359 1.00 0.00 H new ATOM 0 HG21 ILE A 16 38.555 17.246 2.569 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.223 15.794 3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.979 17.381 3.627 1.00 0.00 H new ATOM 0 HD11 ILE A 16 41.221 19.919 1.482 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.128 19.135 2.648 1.00 0.00 H new ATOM 0 HD13 ILE A 16 41.856 18.711 2.624 1.00 0.00 H new ATOM 249 N HIS A 17 41.316 13.442 1.715 1.00 0.00 N ATOM 250 CA HIS A 17 41.009 12.020 2.022 1.00 0.00 C ATOM 251 C HIS A 17 40.289 11.360 0.826 1.00 0.00 C ATOM 252 O HIS A 17 39.117 11.021 0.927 1.00 0.00 O ATOM 253 CB HIS A 17 40.133 11.881 3.298 1.00 0.00 C ATOM 254 CG HIS A 17 39.569 10.485 3.421 1.00 0.00 C ATOM 255 ND1 HIS A 17 40.109 9.406 2.737 1.00 0.00 N ATOM 256 CD2 HIS A 17 38.517 9.981 4.144 1.00 0.00 C ATOM 257 CE1 HIS A 17 39.386 8.319 3.059 1.00 0.00 C ATOM 258 NE2 HIS A 17 38.403 8.614 3.914 1.00 0.00 N ATOM 0 H HIS A 17 41.507 13.613 0.728 1.00 0.00 H new ATOM 0 HA HIS A 17 41.957 11.514 2.206 1.00 0.00 H new ATOM 0 HB2 HIS A 17 40.730 12.114 4.180 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.318 12.604 3.264 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.875 10.558 4.793 1.00 0.00 H new ATOM 0 HE1 HIS A 17 39.577 7.328 2.673 1.00 0.00 H new ATOM 0 HE2 HIS A 17 37.716 7.974 4.313 1.00 0.00 H new ATOM 266 N GLY A 18 40.972 11.184 -0.322 1.00 0.00 N ATOM 267 CA GLY A 18 40.321 10.579 -1.492 1.00 0.00 C ATOM 268 C GLY A 18 39.968 11.649 -2.488 1.00 0.00 C ATOM 269 O GLY A 18 40.026 11.439 -3.698 1.00 0.00 O ATOM 0 H GLY A 18 41.948 11.445 -0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.985 9.847 -1.951 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.422 10.045 -1.184 1.00 0.00 H new ATOM 273 N MET A 19 39.645 12.808 -1.923 1.00 0.00 N ATOM 274 CA MET A 19 39.303 14.032 -2.651 1.00 0.00 C ATOM 275 C MET A 19 38.105 14.727 -2.034 1.00 0.00 C ATOM 276 O MET A 19 36.955 14.482 -2.397 1.00 0.00 O ATOM 277 CB MET A 19 39.172 13.844 -4.188 1.00 0.00 C ATOM 278 CG MET A 19 38.710 15.143 -4.863 1.00 0.00 C ATOM 279 SD MET A 19 39.913 16.455 -4.533 1.00 0.00 S ATOM 280 CE MET A 19 39.420 17.558 -5.881 1.00 0.00 C ATOM 0 H MET A 19 39.612 12.928 -0.911 1.00 0.00 H new ATOM 0 HA MET A 19 40.159 14.697 -2.537 1.00 0.00 H new ATOM 0 HB2 MET A 19 40.131 13.535 -4.603 1.00 0.00 H new ATOM 0 HB3 MET A 19 38.461 13.046 -4.401 1.00 0.00 H new ATOM 0 HG2 MET A 19 38.608 14.991 -5.937 1.00 0.00 H new ATOM 0 HG3 MET A 19 37.729 15.432 -4.487 1.00 0.00 H new ATOM 0 HE1 MET A 19 40.044 18.451 -5.867 1.00 0.00 H new ATOM 0 HE2 MET A 19 39.543 17.045 -6.835 1.00 0.00 H new ATOM 0 HE3 MET A 19 38.376 17.843 -5.754 1.00 0.00 H new ATOM 290 N ILE A 20 38.410 15.588 -1.051 1.00 0.00 N ATOM 291 CA ILE A 20 37.372 16.306 -0.324 1.00 0.00 C ATOM 292 C ILE A 20 36.531 15.247 0.341 1.00 0.00 C ATOM 293 O ILE A 20 35.358 15.439 0.652 1.00 0.00 O ATOM 294 CB ILE A 20 36.490 17.181 -1.258 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.387 17.912 -2.268 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.714 18.221 -0.428 1.00 0.00 C ATOM 297 CD1 ILE A 20 36.540 18.843 -3.144 1.00 0.00 C ATOM 0 H ILE A 20 39.361 15.798 -0.749 1.00 0.00 H new ATOM 0 HA ILE A 20 37.821 16.994 0.392 1.00 0.00 H new ATOM 0 HB ILE A 20 35.783 16.539 -1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.148 18.488 -1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.910 17.188 -2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 20 35.099 18.830 -1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.075 17.709 0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.418 18.861 0.103 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.184 19.357 -3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.796 18.257 -3.684 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.037 19.577 -2.514 1.00 0.00 H new ATOM 309 N GLN A 21 37.168 14.085 0.470 1.00 0.00 N ATOM 310 CA GLN A 21 36.530 12.890 1.015 1.00 0.00 C ATOM 311 C GLN A 21 35.937 12.181 -0.180 1.00 0.00 C ATOM 312 O GLN A 21 34.865 11.579 -0.117 1.00 0.00 O ATOM 313 CB GLN A 21 35.435 13.229 2.058 1.00 0.00 C ATOM 314 CG GLN A 21 35.221 12.037 3.001 1.00 0.00 C ATOM 315 CD GLN A 21 33.986 12.289 3.870 1.00 0.00 C ATOM 316 OE1 GLN A 21 32.904 11.836 3.553 1.00 0.00 O ATOM 317 NE2 GLN A 21 34.105 12.996 4.960 1.00 0.00 N ATOM 0 H GLN A 21 38.142 13.946 0.199 1.00 0.00 H new ATOM 0 HA GLN A 21 37.251 12.272 1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 21 35.727 14.109 2.631 1.00 0.00 H new ATOM 0 HB3 GLN A 21 34.502 13.474 1.551 1.00 0.00 H new ATOM 0 HG2 GLN A 21 35.092 11.121 2.424 1.00 0.00 H new ATOM 0 HG3 GLN A 21 36.099 11.896 3.631 1.00 0.00 H new ATOM 0 HE21 GLN A 21 35.014 13.376 5.225 1.00 0.00 H new ATOM 0 HE22 GLN A 21 33.289 13.169 5.547 1.00 0.00 H new ATOM 326 N ASN A 22 36.656 12.324 -1.296 1.00 0.00 N ATOM 327 CA ASN A 22 36.235 11.775 -2.569 1.00 0.00 C ATOM 328 C ASN A 22 34.751 12.001 -2.763 1.00 0.00 C ATOM 329 O ASN A 22 33.962 11.071 -2.927 1.00 0.00 O ATOM 330 CB ASN A 22 36.644 10.313 -2.673 1.00 0.00 C ATOM 331 CG ASN A 22 36.003 9.669 -3.907 1.00 0.00 C ATOM 332 OD1 ASN A 22 35.646 10.424 -4.911 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 35.828 8.468 -3.957 1.00 0.00 N flip ATOM 0 H ASN A 22 37.544 12.824 -1.333 1.00 0.00 H new ATOM 0 HA ASN A 22 36.739 12.293 -3.385 1.00 0.00 H new ATOM 0 HB2 ASN A 22 37.729 10.235 -2.736 1.00 0.00 H new ATOM 0 HB3 ASN A 22 36.338 9.778 -1.774 1.00 0.00 H new ATOM 0 HD21 ASN A 22 36.107 7.879 -3.173 1.00 0.00 H new ATOM 0 HD22 ASN A 22 35.402 8.049 -4.783 1.00 0.00 H new ATOM 340 N HIS A 23 34.404 13.284 -2.739 1.00 0.00 N ATOM 341 CA HIS A 23 33.018 13.706 -2.908 1.00 0.00 C ATOM 342 C HIS A 23 32.137 13.097 -1.822 1.00 0.00 C ATOM 343 O HIS A 23 31.817 11.909 -1.863 1.00 0.00 O ATOM 344 CB HIS A 23 32.505 13.281 -4.287 1.00 0.00 C ATOM 345 CG HIS A 23 31.181 13.941 -4.561 1.00 0.00 C ATOM 346 ND1 HIS A 23 29.991 13.231 -4.585 1.00 0.00 N ATOM 347 CD2 HIS A 23 30.843 15.247 -4.822 1.00 0.00 C ATOM 348 CE1 HIS A 23 29.002 14.104 -4.854 1.00 0.00 C ATOM 349 NE2 HIS A 23 29.468 15.347 -5.008 1.00 0.00 N ATOM 0 H HIS A 23 35.064 14.050 -2.604 1.00 0.00 H new ATOM 0 HA HIS A 23 32.976 14.792 -2.826 1.00 0.00 H new ATOM 0 HB2 HIS A 23 33.227 13.558 -5.055 1.00 0.00 H new ATOM 0 HB3 HIS A 23 32.397 12.197 -4.327 1.00 0.00 H new ATOM 0 HD2 HIS A 23 31.539 16.071 -4.875 1.00 0.00 H new ATOM 0 HE1 HIS A 23 27.960 13.833 -4.935 1.00 0.00 H new ATOM 0 HE2 HIS A 23 28.931 16.188 -5.217 1.00 0.00 H new ATOM 357 N HIS A 24 31.750 13.919 -0.851 1.00 0.00 N ATOM 358 CA HIS A 24 30.905 13.450 0.242 1.00 0.00 C ATOM 359 C HIS A 24 29.632 12.808 -0.301 1.00 0.00 C ATOM 360 O HIS A 24 28.543 13.370 -0.181 1.00 0.00 O ATOM 361 CB HIS A 24 30.540 14.620 1.157 1.00 0.00 C ATOM 362 CG HIS A 24 29.794 14.105 2.357 1.00 0.00 C ATOM 363 ND1 HIS A 24 30.446 13.673 3.501 1.00 0.00 N ATOM 364 CD2 HIS A 24 28.452 13.947 2.606 1.00 0.00 C ATOM 365 CE1 HIS A 24 29.505 13.280 4.380 1.00 0.00 C ATOM 366 NE2 HIS A 24 28.273 13.425 3.884 1.00 0.00 N ATOM 0 H HIS A 24 32.005 14.905 -0.798 1.00 0.00 H new ATOM 0 HA HIS A 24 31.459 12.703 0.811 1.00 0.00 H new ATOM 0 HB2 HIS A 24 31.442 15.143 1.474 1.00 0.00 H new ATOM 0 HB3 HIS A 24 29.927 15.341 0.616 1.00 0.00 H new ATOM 0 HD1 HIS A 24 31.455 13.656 3.650 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.658 14.190 1.916 1.00 0.00 H new ATOM 0 HE1 HIS A 24 29.720 12.895 5.366 1.00 0.00 H new TER 374 HIS A 24