USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.549 X(o=-0.55,f=-0.54) USER MOD Single : A 17 HIS : no HD1:sc= -0.0663 X(o=-0.066,f=-0.15) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -5.76 X(o=-5.8,f=-5.7!) USER MOD Single : A 22 ASN : amide:sc= -0.176 X(o=-0.18,f=-0.45) USER MOD Single : A 23 HIS : no HD1:sc= -0.676 K(o=-0.68,f=-2.5!) USER MOD Single : A 24 HIS : no HE2:sc= -1.57 K(o=-1.6,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.324 11.136 -10.260 1.00 0.00 N ATOM 2 CA PHE A 1 61.983 10.130 -9.434 1.00 0.00 C ATOM 3 C PHE A 1 60.973 9.441 -8.523 1.00 0.00 C ATOM 4 O PHE A 1 60.186 10.100 -7.843 1.00 0.00 O ATOM 5 CB PHE A 1 63.075 10.785 -8.586 1.00 0.00 C ATOM 6 CG PHE A 1 63.852 9.719 -7.850 1.00 0.00 C ATOM 7 CD1 PHE A 1 63.446 9.312 -6.561 1.00 0.00 C ATOM 8 CD2 PHE A 1 64.985 9.129 -8.452 1.00 0.00 C ATOM 9 CE1 PHE A 1 64.173 8.316 -5.873 1.00 0.00 C ATOM 10 CE2 PHE A 1 65.712 8.134 -7.764 1.00 0.00 C ATOM 11 CZ PHE A 1 65.305 7.726 -6.475 1.00 0.00 C ATOM 0 H1 PHE A 1 62.026 11.595 -10.874 1.00 0.00 H new ATOM 0 H2 PHE A 1 60.596 10.681 -10.847 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.879 11.850 -9.649 1.00 0.00 H new ATOM 0 HA PHE A 1 62.432 9.384 -10.090 1.00 0.00 H new ATOM 0 HB2 PHE A 1 63.745 11.364 -9.222 1.00 0.00 H new ATOM 0 HB3 PHE A 1 62.629 11.481 -7.875 1.00 0.00 H new ATOM 0 HD1 PHE A 1 62.579 9.762 -6.101 1.00 0.00 H new ATOM 0 HD2 PHE A 1 65.295 9.439 -9.439 1.00 0.00 H new ATOM 0 HE1 PHE A 1 63.863 8.006 -4.886 1.00 0.00 H new ATOM 0 HE2 PHE A 1 66.580 7.685 -8.224 1.00 0.00 H new ATOM 0 HZ PHE A 1 65.860 6.963 -5.950 1.00 0.00 H new ATOM 23 N LEU A 2 60.998 8.111 -8.517 1.00 0.00 N ATOM 24 CA LEU A 2 60.079 7.339 -7.687 1.00 0.00 C ATOM 25 C LEU A 2 60.588 5.912 -7.501 1.00 0.00 C ATOM 26 O LEU A 2 61.618 5.534 -8.057 1.00 0.00 O ATOM 27 CB LEU A 2 58.670 7.319 -8.313 1.00 0.00 C ATOM 28 CG LEU A 2 58.702 6.762 -9.767 1.00 0.00 C ATOM 29 CD1 LEU A 2 57.337 6.151 -10.115 1.00 0.00 C ATOM 30 CD2 LEU A 2 59.010 7.881 -10.782 1.00 0.00 C ATOM 0 H LEU A 2 61.641 7.548 -9.074 1.00 0.00 H new ATOM 0 HA LEU A 2 60.022 7.819 -6.710 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.007 6.706 -7.702 1.00 0.00 H new ATOM 0 HB3 LEU A 2 58.258 8.328 -8.317 1.00 0.00 H new ATOM 0 HG LEU A 2 59.485 6.006 -9.821 1.00 0.00 H new ATOM 0 HD11 LEU A 2 57.361 5.762 -11.133 1.00 0.00 H new ATOM 0 HD12 LEU A 2 57.114 5.340 -9.422 1.00 0.00 H new ATOM 0 HD13 LEU A 2 56.565 6.917 -10.038 1.00 0.00 H new ATOM 0 HD21 LEU A 2 59.026 7.464 -11.789 1.00 0.00 H new ATOM 0 HD22 LEU A 2 58.240 8.650 -10.720 1.00 0.00 H new ATOM 0 HD23 LEU A 2 59.981 8.320 -10.555 1.00 0.00 H new ATOM 42 N GLY A 3 59.860 5.127 -6.714 1.00 0.00 N ATOM 43 CA GLY A 3 60.247 3.751 -6.462 1.00 0.00 C ATOM 44 C GLY A 3 59.287 3.056 -5.516 1.00 0.00 C ATOM 45 O GLY A 3 59.326 1.835 -5.363 1.00 0.00 O ATOM 0 H GLY A 3 59.004 5.421 -6.244 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.285 3.206 -7.405 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.252 3.728 -6.040 1.00 0.00 H new ATOM 49 N ALA A 4 58.423 3.839 -4.879 1.00 0.00 N ATOM 50 CA ALA A 4 57.452 3.286 -3.944 1.00 0.00 C ATOM 51 C ALA A 4 56.411 4.336 -3.573 1.00 0.00 C ATOM 52 O ALA A 4 56.104 5.226 -4.367 1.00 0.00 O ATOM 53 CB ALA A 4 58.162 2.795 -2.691 1.00 0.00 C ATOM 0 H ALA A 4 58.375 4.852 -4.992 1.00 0.00 H new ATOM 0 HA ALA A 4 56.946 2.447 -4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 4 57.430 2.383 -1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 4 58.882 2.022 -2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 4 58.683 3.628 -2.218 1.00 0.00 H new ATOM 59 N LEU A 5 55.871 4.228 -2.363 1.00 0.00 N ATOM 60 CA LEU A 5 54.863 5.179 -1.897 1.00 0.00 C ATOM 61 C LEU A 5 55.523 6.507 -1.531 1.00 0.00 C ATOM 62 O LEU A 5 56.046 6.669 -0.429 1.00 0.00 O ATOM 63 CB LEU A 5 54.125 4.606 -0.674 1.00 0.00 C ATOM 64 CG LEU A 5 53.091 3.557 -1.115 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.797 2.353 -1.754 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.295 3.097 0.111 1.00 0.00 C ATOM 0 H LEU A 5 56.111 3.499 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 5 54.144 5.351 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.841 4.154 0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.628 5.410 -0.131 1.00 0.00 H new ATOM 0 HG LEU A 5 52.419 3.998 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 5 53.054 1.617 -2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 5 54.363 2.683 -2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 5 54.475 1.902 -1.030 1.00 0.00 H new ATOM 0 HD21 LEU A 5 51.559 2.353 -0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 5 52.974 2.659 0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 5 51.785 3.952 0.555 1.00 0.00 H new ATOM 78 N ILE A 6 55.487 7.456 -2.465 1.00 0.00 N ATOM 79 CA ILE A 6 56.078 8.777 -2.241 1.00 0.00 C ATOM 80 C ILE A 6 55.251 9.839 -2.916 1.00 0.00 C ATOM 81 O ILE A 6 54.026 9.832 -2.784 1.00 0.00 O ATOM 82 CB ILE A 6 57.549 8.842 -2.732 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.214 7.476 -2.509 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.324 9.927 -1.958 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.694 7.545 -2.902 1.00 0.00 C ATOM 0 H ILE A 6 55.056 7.337 -3.382 1.00 0.00 H new ATOM 0 HA ILE A 6 56.084 8.958 -1.166 1.00 0.00 H new ATOM 0 HB ILE A 6 57.562 9.093 -3.793 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.120 7.182 -1.463 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.707 6.714 -3.101 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.354 9.961 -2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.852 10.896 -2.119 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.314 9.692 -0.894 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.159 6.572 -2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.779 7.818 -3.954 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.198 8.294 -2.291 1.00 0.00 H new ATOM 97 N LYS A 7 55.910 10.859 -3.494 1.00 0.00 N ATOM 98 CA LYS A 7 55.148 12.013 -3.978 1.00 0.00 C ATOM 99 C LYS A 7 54.350 12.419 -2.748 1.00 0.00 C ATOM 100 O LYS A 7 53.225 12.919 -2.778 1.00 0.00 O ATOM 101 CB LYS A 7 54.236 11.645 -5.153 1.00 0.00 C ATOM 102 CG LYS A 7 55.039 10.863 -6.195 1.00 0.00 C ATOM 103 CD LYS A 7 54.181 10.640 -7.442 1.00 0.00 C ATOM 104 CE LYS A 7 54.991 9.873 -8.489 1.00 0.00 C ATOM 105 NZ LYS A 7 54.235 9.834 -9.772 1.00 0.00 N ATOM 0 H LYS A 7 56.920 10.907 -3.631 1.00 0.00 H new ATOM 0 HA LYS A 7 55.778 12.812 -4.369 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.395 11.047 -4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.820 12.547 -5.601 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.944 11.411 -6.457 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.354 9.905 -5.782 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.281 10.082 -7.182 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.856 11.598 -7.848 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.958 10.353 -8.639 1.00 0.00 H new ATOM 0 HE3 LYS A 7 55.189 8.859 -8.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 54.786 9.313 -10.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.323 9.358 -9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.068 10.805 -10.106 1.00 0.00 H new ATOM 119 N GLY A 8 55.011 12.014 -1.670 1.00 0.00 N ATOM 120 CA GLY A 8 54.565 12.079 -0.318 1.00 0.00 C ATOM 121 C GLY A 8 53.065 11.923 -0.196 1.00 0.00 C ATOM 122 O GLY A 8 52.352 12.869 0.132 1.00 0.00 O ATOM 0 H GLY A 8 55.942 11.603 -1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.057 11.298 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.864 13.034 0.115 1.00 0.00 H new ATOM 126 N ALA A 9 52.603 10.708 -0.476 1.00 0.00 N ATOM 127 CA ALA A 9 51.187 10.378 -0.416 1.00 0.00 C ATOM 128 C ALA A 9 50.466 11.005 -1.600 1.00 0.00 C ATOM 129 O ALA A 9 49.705 11.950 -1.437 1.00 0.00 O ATOM 130 CB ALA A 9 50.582 10.850 0.908 1.00 0.00 C ATOM 0 H ALA A 9 53.200 9.928 -0.750 1.00 0.00 H new ATOM 0 HA ALA A 9 51.068 9.296 -0.468 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.523 10.595 0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.094 10.362 1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.697 11.930 0.996 1.00 0.00 H new ATOM 136 N ILE A 10 50.728 10.467 -2.795 1.00 0.00 N ATOM 137 CA ILE A 10 50.123 10.973 -4.034 1.00 0.00 C ATOM 138 C ILE A 10 50.022 12.507 -3.999 1.00 0.00 C ATOM 139 O ILE A 10 51.047 13.188 -3.997 1.00 0.00 O ATOM 140 CB ILE A 10 48.724 10.323 -4.312 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.952 10.133 -2.993 1.00 0.00 C ATOM 142 CG2 ILE A 10 48.907 8.948 -4.982 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.581 9.480 -3.262 1.00 0.00 C ATOM 0 H ILE A 10 51.358 9.677 -2.932 1.00 0.00 H new ATOM 0 HA ILE A 10 50.777 10.688 -4.858 1.00 0.00 H new ATOM 0 HB ILE A 10 48.163 10.985 -4.971 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.531 9.510 -2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.813 11.097 -2.503 1.00 0.00 H new ATOM 0 HG21 ILE A 10 47.930 8.503 -5.172 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.439 9.071 -5.925 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.481 8.296 -4.324 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.048 9.352 -2.320 1.00 0.00 H new ATOM 0 HD12 ILE A 10 45.998 10.118 -3.926 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.727 8.507 -3.731 1.00 0.00 H new ATOM 155 N HIS A 11 48.807 13.056 -3.969 1.00 0.00 N ATOM 156 CA HIS A 11 48.642 14.514 -3.930 1.00 0.00 C ATOM 157 C HIS A 11 48.650 15.009 -2.489 1.00 0.00 C ATOM 158 O HIS A 11 47.938 15.951 -2.140 1.00 0.00 O ATOM 159 CB HIS A 11 47.326 14.919 -4.600 1.00 0.00 C ATOM 160 CG HIS A 11 47.299 16.410 -4.807 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.219 17.191 -4.430 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.215 17.277 -5.353 1.00 0.00 C ATOM 163 CE1 HIS A 11 46.506 18.465 -4.750 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.711 18.574 -5.317 1.00 0.00 N ATOM 0 H HIS A 11 47.935 12.526 -3.971 1.00 0.00 H new ATOM 0 HA HIS A 11 49.474 14.967 -4.470 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.222 14.408 -5.557 1.00 0.00 H new ATOM 0 HB3 HIS A 11 46.483 14.613 -3.981 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.179 16.995 -5.750 1.00 0.00 H new ATOM 0 HE1 HIS A 11 45.843 19.299 -4.571 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.164 19.424 -5.651 1.00 0.00 H new ATOM 172 N GLY A 12 49.454 14.359 -1.655 1.00 0.00 N ATOM 173 CA GLY A 12 49.546 14.727 -0.253 1.00 0.00 C ATOM 174 C GLY A 12 48.361 14.210 0.535 1.00 0.00 C ATOM 175 O GLY A 12 47.956 14.806 1.532 1.00 0.00 O ATOM 0 H GLY A 12 50.049 13.577 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.468 14.327 0.170 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.599 15.812 -0.163 1.00 0.00 H new ATOM 179 N GLY A 13 47.798 13.097 0.075 1.00 0.00 N ATOM 180 CA GLY A 13 46.651 12.510 0.735 1.00 0.00 C ATOM 181 C GLY A 13 45.423 13.376 0.567 1.00 0.00 C ATOM 182 O GLY A 13 44.684 13.616 1.522 1.00 0.00 O ATOM 0 H GLY A 13 48.120 12.590 -0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.459 11.519 0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.865 12.380 1.796 1.00 0.00 H new ATOM 186 N ARG A 14 45.208 13.854 -0.661 1.00 0.00 N ATOM 187 CA ARG A 14 44.060 14.715 -0.965 1.00 0.00 C ATOM 188 C ARG A 14 43.353 14.243 -2.232 1.00 0.00 C ATOM 189 O ARG A 14 42.140 14.405 -2.362 1.00 0.00 O ATOM 190 CB ARG A 14 44.527 16.160 -1.151 1.00 0.00 C ATOM 191 CG ARG A 14 45.129 16.692 0.161 1.00 0.00 C ATOM 192 CD ARG A 14 44.044 16.833 1.249 1.00 0.00 C ATOM 193 NE ARG A 14 44.457 17.885 2.219 1.00 0.00 N ATOM 194 CZ ARG A 14 43.716 18.137 3.265 1.00 0.00 C ATOM 195 NH1 ARG A 14 44.209 17.989 4.464 1.00 0.00 N ATOM 196 NH2 ARG A 14 42.483 18.535 3.111 1.00 0.00 N ATOM 0 H ARG A 14 45.812 13.661 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 14 43.360 14.661 -0.131 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.269 16.211 -1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.688 16.786 -1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.911 16.016 0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.599 17.659 -0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.088 17.095 0.795 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.902 15.883 1.763 1.00 0.00 H new ATOM 0 HE ARG A 14 45.319 18.409 2.067 1.00 0.00 H new ATOM 0 HH11 ARG A 14 45.173 17.677 4.584 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.631 18.186 5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 14 42.097 18.649 2.174 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.905 18.732 3.928 1.00 0.00 H new ATOM 210 N PHE A 15 44.103 13.659 -3.165 1.00 0.00 N ATOM 211 CA PHE A 15 43.489 13.180 -4.406 1.00 0.00 C ATOM 212 C PHE A 15 42.298 12.277 -4.082 1.00 0.00 C ATOM 213 O PHE A 15 41.205 12.455 -4.621 1.00 0.00 O ATOM 214 CB PHE A 15 44.515 12.407 -5.254 1.00 0.00 C ATOM 215 CG PHE A 15 44.071 12.373 -6.706 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.602 11.170 -7.281 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.128 13.549 -7.484 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.191 11.146 -8.633 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.717 13.525 -8.834 1.00 0.00 C ATOM 220 CZ PHE A 15 43.250 12.324 -9.409 1.00 0.00 C ATOM 0 H PHE A 15 45.109 13.508 -3.092 1.00 0.00 H new ATOM 0 HA PHE A 15 43.144 14.042 -4.978 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.494 12.880 -5.176 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.621 11.391 -4.874 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.558 10.269 -6.687 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.487 14.469 -7.046 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.832 10.227 -9.072 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.760 14.426 -9.427 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.938 12.306 -10.443 1.00 0.00 H new ATOM 230 N ILE A 16 42.521 11.316 -3.185 1.00 0.00 N ATOM 231 CA ILE A 16 41.468 10.389 -2.776 1.00 0.00 C ATOM 232 C ILE A 16 41.785 9.813 -1.393 1.00 0.00 C ATOM 233 O ILE A 16 42.045 8.621 -1.239 1.00 0.00 O ATOM 234 CB ILE A 16 41.314 9.232 -3.793 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.696 8.632 -4.118 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.677 9.757 -5.090 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.560 7.548 -5.197 1.00 0.00 C ATOM 0 H ILE A 16 43.420 11.160 -2.729 1.00 0.00 H new ATOM 0 HA ILE A 16 40.530 10.943 -2.738 1.00 0.00 H new ATOM 0 HB ILE A 16 40.675 8.464 -3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.370 9.416 -4.463 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.137 8.206 -3.217 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.572 8.938 -5.801 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.695 10.175 -4.870 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.312 10.531 -5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.542 7.131 -5.419 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.902 6.757 -4.837 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.139 7.986 -6.102 1.00 0.00 H new ATOM 249 N HIS A 17 41.748 10.676 -0.388 1.00 0.00 N ATOM 250 CA HIS A 17 42.030 10.260 0.984 1.00 0.00 C ATOM 251 C HIS A 17 41.647 11.375 1.946 1.00 0.00 C ATOM 252 O HIS A 17 41.532 11.167 3.153 1.00 0.00 O ATOM 253 CB HIS A 17 43.515 9.930 1.141 1.00 0.00 C ATOM 254 CG HIS A 17 43.754 9.334 2.502 1.00 0.00 C ATOM 255 ND1 HIS A 17 43.198 8.125 2.887 1.00 0.00 N ATOM 256 CD2 HIS A 17 44.483 9.771 3.580 1.00 0.00 C ATOM 257 CE1 HIS A 17 43.598 7.876 4.147 1.00 0.00 C ATOM 258 NE2 HIS A 17 44.384 8.849 4.618 1.00 0.00 N ATOM 0 H HIS A 17 41.527 11.666 -0.493 1.00 0.00 H new ATOM 0 HA HIS A 17 41.445 9.369 1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.827 9.230 0.366 1.00 0.00 H new ATOM 0 HB3 HIS A 17 44.114 10.832 1.017 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.048 10.691 3.617 1.00 0.00 H new ATOM 0 HE1 HIS A 17 43.318 6.997 4.709 1.00 0.00 H new ATOM 0 HE2 HIS A 17 44.818 8.904 5.540 1.00 0.00 H new ATOM 266 N GLY A 18 41.438 12.561 1.382 1.00 0.00 N ATOM 267 CA GLY A 18 41.051 13.732 2.150 1.00 0.00 C ATOM 268 C GLY A 18 40.098 14.588 1.345 1.00 0.00 C ATOM 269 O GLY A 18 40.318 15.788 1.176 1.00 0.00 O ATOM 0 H GLY A 18 41.533 12.734 0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.578 13.425 3.083 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.935 14.311 2.417 1.00 0.00 H new ATOM 273 N MET A 19 39.051 13.938 0.829 1.00 0.00 N ATOM 274 CA MET A 19 38.035 14.589 -0.008 1.00 0.00 C ATOM 275 C MET A 19 36.967 13.582 -0.354 1.00 0.00 C ATOM 276 O MET A 19 35.824 13.701 0.067 1.00 0.00 O ATOM 277 CB MET A 19 38.700 15.035 -1.240 1.00 0.00 C ATOM 278 CG MET A 19 37.710 15.712 -2.192 1.00 0.00 C ATOM 279 SD MET A 19 38.617 16.482 -3.558 1.00 0.00 S ATOM 280 CE MET A 19 38.923 18.081 -2.764 1.00 0.00 C ATOM 0 H MET A 19 38.882 12.943 0.979 1.00 0.00 H new ATOM 0 HA MET A 19 37.580 15.432 0.512 1.00 0.00 H new ATOM 0 HB2 MET A 19 39.502 15.730 -0.992 1.00 0.00 H new ATOM 0 HB3 MET A 19 39.160 14.181 -1.737 1.00 0.00 H new ATOM 0 HG2 MET A 19 37.002 14.979 -2.579 1.00 0.00 H new ATOM 0 HG3 MET A 19 37.130 16.464 -1.657 1.00 0.00 H new ATOM 0 HE1 MET A 19 39.481 18.724 -3.445 1.00 0.00 H new ATOM 0 HE2 MET A 19 37.972 18.552 -2.517 1.00 0.00 H new ATOM 0 HE3 MET A 19 39.501 17.930 -1.852 1.00 0.00 H new ATOM 290 N ILE A 20 37.371 12.496 -1.017 1.00 0.00 N ATOM 291 CA ILE A 20 36.420 11.424 -1.237 1.00 0.00 C ATOM 292 C ILE A 20 36.181 10.866 0.158 1.00 0.00 C ATOM 293 O ILE A 20 35.294 10.048 0.405 1.00 0.00 O ATOM 294 CB ILE A 20 36.966 10.332 -2.179 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.399 10.961 -3.528 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.892 9.252 -2.399 1.00 0.00 C ATOM 297 CD1 ILE A 20 36.348 11.950 -4.058 1.00 0.00 C ATOM 0 H ILE A 20 38.307 12.345 -1.393 1.00 0.00 H new ATOM 0 HA ILE A 20 35.513 11.781 -1.724 1.00 0.00 H new ATOM 0 HB ILE A 20 37.840 9.866 -1.724 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.351 11.476 -3.400 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.559 10.172 -4.263 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.281 8.482 -3.065 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.626 8.803 -1.442 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.007 9.705 -2.846 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.688 12.370 -5.005 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.403 11.429 -4.210 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.207 12.753 -3.335 1.00 0.00 H new ATOM 309 N GLN A 21 36.987 11.431 1.074 1.00 0.00 N ATOM 310 CA GLN A 21 36.942 11.163 2.480 1.00 0.00 C ATOM 311 C GLN A 21 36.717 12.504 3.194 1.00 0.00 C ATOM 312 O GLN A 21 36.179 12.506 4.302 1.00 0.00 O ATOM 313 CB GLN A 21 38.263 10.520 2.948 1.00 0.00 C ATOM 314 CG GLN A 21 38.215 9.000 2.744 1.00 0.00 C ATOM 315 CD GLN A 21 37.903 8.682 1.281 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.817 8.243 0.961 1.00 0.00 O ATOM 317 NE2 GLN A 21 38.816 8.885 0.373 1.00 0.00 N ATOM 0 H GLN A 21 37.706 12.109 0.822 1.00 0.00 H new ATOM 0 HA GLN A 21 36.137 10.465 2.712 1.00 0.00 H new ATOM 0 HB2 GLN A 21 39.099 10.943 2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.434 10.748 4.000 1.00 0.00 H new ATOM 0 HG2 GLN A 21 39.170 8.556 3.026 1.00 0.00 H new ATOM 0 HG3 GLN A 21 37.455 8.561 3.391 1.00 0.00 H new ATOM 0 HE21 GLN A 21 39.729 9.254 0.641 1.00 0.00 H new ATOM 0 HE22 GLN A 21 38.618 8.675 -0.605 1.00 0.00 H new ATOM 326 N ASN A 22 37.108 13.672 2.566 1.00 0.00 N ATOM 327 CA ASN A 22 36.877 14.981 3.244 1.00 0.00 C ATOM 328 C ASN A 22 35.885 15.851 2.468 1.00 0.00 C ATOM 329 O ASN A 22 35.901 17.076 2.589 1.00 0.00 O ATOM 330 CB ASN A 22 38.199 15.750 3.431 1.00 0.00 C ATOM 331 CG ASN A 22 38.053 16.783 4.557 1.00 0.00 C ATOM 332 OD1 ASN A 22 37.885 17.959 4.299 1.00 0.00 O ATOM 333 ND2 ASN A 22 38.111 16.390 5.800 1.00 0.00 N ATOM 0 H ASN A 22 37.555 13.725 1.651 1.00 0.00 H new ATOM 0 HA ASN A 22 36.452 14.759 4.223 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.004 15.054 3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 22 38.473 16.250 2.502 1.00 0.00 H new ATOM 0 HD21 ASN A 22 38.015 17.069 6.555 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.252 15.403 6.017 1.00 0.00 H new ATOM 340 N HIS A 23 35.024 15.219 1.679 1.00 0.00 N ATOM 341 CA HIS A 23 34.032 15.952 0.897 1.00 0.00 C ATOM 342 C HIS A 23 34.681 17.114 0.149 1.00 0.00 C ATOM 343 O HIS A 23 35.897 17.298 0.203 1.00 0.00 O ATOM 344 CB HIS A 23 32.933 16.485 1.817 1.00 0.00 C ATOM 345 CG HIS A 23 32.237 15.331 2.485 1.00 0.00 C ATOM 346 ND1 HIS A 23 32.679 14.024 2.351 1.00 0.00 N ATOM 347 CD2 HIS A 23 31.130 15.272 3.295 1.00 0.00 C ATOM 348 CE1 HIS A 23 31.848 13.241 3.064 1.00 0.00 C ATOM 349 NE2 HIS A 23 30.886 13.951 3.659 1.00 0.00 N ATOM 0 H HIS A 23 34.991 14.206 1.563 1.00 0.00 H new ATOM 0 HA HIS A 23 33.598 15.268 0.168 1.00 0.00 H new ATOM 0 HB2 HIS A 23 33.362 17.149 2.568 1.00 0.00 H new ATOM 0 HB3 HIS A 23 32.217 17.073 1.243 1.00 0.00 H new ATOM 0 HD2 HIS A 23 30.538 16.122 3.603 1.00 0.00 H new ATOM 0 HE1 HIS A 23 31.947 12.169 3.145 1.00 0.00 H new ATOM 0 HE2 HIS A 23 30.134 13.601 4.253 1.00 0.00 H new ATOM 357 N HIS A 24 33.860 17.895 -0.545 1.00 0.00 N ATOM 358 CA HIS A 24 34.365 19.037 -1.300 1.00 0.00 C ATOM 359 C HIS A 24 35.202 19.943 -0.403 1.00 0.00 C ATOM 360 O HIS A 24 34.912 21.131 -0.261 1.00 0.00 O ATOM 361 CB HIS A 24 33.197 19.832 -1.886 1.00 0.00 C ATOM 362 CG HIS A 24 32.290 20.283 -0.776 1.00 0.00 C ATOM 363 ND1 HIS A 24 32.380 21.547 -0.215 1.00 0.00 N ATOM 364 CD2 HIS A 24 31.269 19.650 -0.111 1.00 0.00 C ATOM 365 CE1 HIS A 24 31.438 21.635 0.743 1.00 0.00 C ATOM 366 NE2 HIS A 24 30.732 20.506 0.847 1.00 0.00 N ATOM 0 H HIS A 24 32.850 17.760 -0.601 1.00 0.00 H new ATOM 0 HA HIS A 24 34.994 18.666 -2.110 1.00 0.00 H new ATOM 0 HB2 HIS A 24 33.571 20.695 -2.437 1.00 0.00 H new ATOM 0 HB3 HIS A 24 32.643 19.216 -2.595 1.00 0.00 H new ATOM 0 HD1 HIS A 24 33.040 22.278 -0.480 1.00 0.00 H new ATOM 0 HD2 HIS A 24 30.933 18.641 -0.302 1.00 0.00 H new ATOM 0 HE1 HIS A 24 31.273 22.511 1.353 1.00 0.00 H new TER 374 HIS A 24