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= 1.5 (180deg=0.276) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.523 X(o=-0.52,f=-0.14) USER MOD Single : A 17 HIS : no HE2:sc= -1.61! C(o=-1.6!,f=-3.4!) USER MOD Single : A 19 MET CE :methyl -149:sc= -0.237 (180deg=-1.25) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -3.89! C(o=-3.9!,f=-6!) USER MOD Single : A 23 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.33) USER MOD Single : A 24 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 62.361 8.010 1.627 1.00 0.00 N ATOM 2 CA PHE A 1 62.163 7.165 2.799 1.00 0.00 C ATOM 3 C PHE A 1 61.417 5.890 2.420 1.00 0.00 C ATOM 4 O PHE A 1 61.967 4.791 2.496 1.00 0.00 O ATOM 5 CB PHE A 1 61.372 7.926 3.864 1.00 0.00 C ATOM 6 CG PHE A 1 62.038 9.253 4.135 1.00 0.00 C ATOM 7 CD1 PHE A 1 63.032 9.353 5.133 1.00 0.00 C ATOM 8 CD2 PHE A 1 61.670 10.394 3.389 1.00 0.00 C ATOM 9 CE1 PHE A 1 63.656 10.594 5.387 1.00 0.00 C ATOM 10 CE2 PHE A 1 62.294 11.635 3.642 1.00 0.00 C ATOM 11 CZ PHE A 1 63.287 11.735 4.641 1.00 0.00 C ATOM 0 H1 PHE A 1 62.364 9.009 1.916 1.00 0.00 H new ATOM 0 H2 PHE A 1 63.270 7.776 1.180 1.00 0.00 H new ATOM 0 H3 PHE A 1 61.590 7.849 0.948 1.00 0.00 H new ATOM 0 HA PHE A 1 63.140 6.894 3.198 1.00 0.00 H new ATOM 0 HB2 PHE A 1 60.347 8.084 3.527 1.00 0.00 H new ATOM 0 HB3 PHE A 1 61.320 7.340 4.781 1.00 0.00 H new ATOM 0 HD1 PHE A 1 63.315 8.480 5.702 1.00 0.00 H new ATOM 0 HD2 PHE A 1 60.911 10.317 2.625 1.00 0.00 H new ATOM 0 HE1 PHE A 1 64.415 10.671 6.151 1.00 0.00 H new ATOM 0 HE2 PHE A 1 62.012 12.508 3.072 1.00 0.00 H new ATOM 0 HZ PHE A 1 63.764 12.684 4.835 1.00 0.00 H new ATOM 23 N LEU A 2 60.161 6.045 2.012 1.00 0.00 N ATOM 24 CA LEU A 2 59.346 4.899 1.621 1.00 0.00 C ATOM 25 C LEU A 2 59.765 4.386 0.245 1.00 0.00 C ATOM 26 O LEU A 2 59.779 3.180 -0.003 1.00 0.00 O ATOM 27 CB LEU A 2 57.863 5.295 1.602 1.00 0.00 C ATOM 28 CG LEU A 2 57.542 6.178 2.814 1.00 0.00 C ATOM 29 CD1 LEU A 2 56.040 6.474 2.839 1.00 0.00 C ATOM 30 CD2 LEU A 2 57.944 5.455 4.107 1.00 0.00 C ATOM 0 H LEU A 2 59.688 6.946 1.944 1.00 0.00 H new ATOM 0 HA LEU A 2 59.496 4.102 2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 2 57.632 5.830 0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 2 57.239 4.401 1.617 1.00 0.00 H new ATOM 0 HG LEU A 2 58.100 7.112 2.739 1.00 0.00 H new ATOM 0 HD11 LEU A 2 55.807 7.102 3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 2 55.756 6.993 1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 2 55.486 5.538 2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 2 57.713 6.087 4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 2 57.391 4.519 4.187 1.00 0.00 H new ATOM 0 HD23 LEU A 2 59.013 5.244 4.089 1.00 0.00 H new ATOM 42 N GLY A 3 60.106 5.312 -0.646 1.00 0.00 N ATOM 43 CA GLY A 3 60.522 4.945 -1.987 1.00 0.00 C ATOM 44 C GLY A 3 59.404 4.285 -2.769 1.00 0.00 C ATOM 45 O GLY A 3 59.636 3.346 -3.530 1.00 0.00 O ATOM 0 H GLY A 3 60.101 6.315 -0.461 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.859 5.835 -2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.373 4.267 -1.929 1.00 0.00 H new ATOM 49 N ALA A 4 58.184 4.779 -2.580 1.00 0.00 N ATOM 50 CA ALA A 4 57.030 4.223 -3.278 1.00 0.00 C ATOM 51 C ALA A 4 55.801 5.102 -3.067 1.00 0.00 C ATOM 52 O ALA A 4 55.301 5.722 -4.006 1.00 0.00 O ATOM 53 CB ALA A 4 56.752 2.815 -2.776 1.00 0.00 C ATOM 0 H ALA A 4 57.970 5.556 -1.955 1.00 0.00 H new ATOM 0 HA ALA A 4 57.252 4.188 -4.345 1.00 0.00 H new ATOM 0 HB1 ALA A 4 55.889 2.405 -3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 4 57.622 2.185 -2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 4 56.545 2.844 -1.706 1.00 0.00 H new ATOM 59 N LEU A 5 55.318 5.151 -1.828 1.00 0.00 N ATOM 60 CA LEU A 5 54.144 5.957 -1.501 1.00 0.00 C ATOM 61 C LEU A 5 54.530 7.432 -1.389 1.00 0.00 C ATOM 62 O LEU A 5 53.901 8.194 -0.654 1.00 0.00 O ATOM 63 CB LEU A 5 53.534 5.472 -0.173 1.00 0.00 C ATOM 64 CG LEU A 5 52.731 4.181 -0.395 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.657 3.062 -0.894 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.081 3.762 0.927 1.00 0.00 C ATOM 0 H LEU A 5 55.718 4.645 -1.038 1.00 0.00 H new ATOM 0 HA LEU A 5 53.407 5.847 -2.296 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.325 5.295 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 5 52.886 6.245 0.241 1.00 0.00 H new ATOM 0 HG LEU A 5 51.961 4.359 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 5 53.077 2.152 -1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 5 54.117 3.363 -1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 5 54.435 2.876 -0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 5 51.509 2.846 0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 5 52.855 3.588 1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 5 51.415 4.553 1.272 1.00 0.00 H new ATOM 78 N ILE A 6 55.566 7.828 -2.124 1.00 0.00 N ATOM 79 CA ILE A 6 56.028 9.215 -2.101 1.00 0.00 C ATOM 80 C ILE A 6 55.131 10.092 -2.934 1.00 0.00 C ATOM 81 O ILE A 6 53.912 9.926 -2.892 1.00 0.00 O ATOM 82 CB ILE A 6 57.491 9.327 -2.577 1.00 0.00 C ATOM 83 CG1 ILE A 6 57.598 8.822 -4.024 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.386 8.477 -1.667 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.065 8.811 -4.475 1.00 0.00 C ATOM 0 H ILE A 6 56.099 7.214 -2.739 1.00 0.00 H new ATOM 0 HA ILE A 6 55.985 9.561 -1.068 1.00 0.00 H new ATOM 0 HB ILE A 6 57.812 10.368 -2.534 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.180 7.818 -4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.012 9.461 -4.684 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.421 8.554 -2.000 1.00 0.00 H new ATOM 0 HG22 ILE A 6 58.308 8.837 -0.641 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.066 7.436 -1.712 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.127 8.451 -5.502 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.470 9.821 -4.419 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.641 8.153 -3.824 1.00 0.00 H new ATOM 97 N LYS A 7 55.696 11.150 -3.552 1.00 0.00 N ATOM 98 CA LYS A 7 54.835 12.148 -4.192 1.00 0.00 C ATOM 99 C LYS A 7 53.903 12.540 -3.056 1.00 0.00 C ATOM 100 O LYS A 7 52.729 12.878 -3.201 1.00 0.00 O ATOM 101 CB LYS A 7 54.068 11.572 -5.391 1.00 0.00 C ATOM 102 CG LYS A 7 54.968 11.587 -6.633 1.00 0.00 C ATOM 103 CD LYS A 7 54.332 10.746 -7.747 1.00 0.00 C ATOM 104 CE LYS A 7 52.995 11.364 -8.180 1.00 0.00 C ATOM 105 NZ LYS A 7 52.614 10.827 -9.517 1.00 0.00 N ATOM 0 H LYS A 7 56.699 11.326 -3.618 1.00 0.00 H new ATOM 0 HA LYS A 7 55.387 12.987 -4.616 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.747 10.553 -5.175 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.167 12.158 -5.575 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.113 12.611 -6.976 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.953 11.192 -6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.008 10.689 -8.600 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.173 9.726 -7.397 1.00 0.00 H new ATOM 0 HE2 LYS A 7 52.221 11.133 -7.448 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.080 12.450 -8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 51.708 11.244 -9.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.350 11.069 -10.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 52.517 9.793 -9.461 1.00 0.00 H new ATOM 119 N GLY A 8 54.534 12.323 -1.906 1.00 0.00 N ATOM 120 CA GLY A 8 53.985 12.442 -0.598 1.00 0.00 C ATOM 121 C GLY A 8 52.531 12.032 -0.548 1.00 0.00 C ATOM 122 O GLY A 8 51.628 12.847 -0.738 1.00 0.00 O ATOM 0 H GLY A 8 55.514 12.039 -1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.559 11.824 0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.082 13.473 -0.258 1.00 0.00 H new ATOM 126 N ALA A 9 52.320 10.745 -0.297 1.00 0.00 N ATOM 127 CA ALA A 9 50.980 10.189 -0.226 1.00 0.00 C ATOM 128 C ALA A 9 50.214 10.480 -1.511 1.00 0.00 C ATOM 129 O ALA A 9 49.116 11.038 -1.478 1.00 0.00 O ATOM 130 CB ALA A 9 50.238 10.765 0.972 1.00 0.00 C ATOM 0 H ALA A 9 53.065 10.067 -0.139 1.00 0.00 H new ATOM 0 HA ALA A 9 51.057 9.108 -0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.234 10.342 1.016 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.777 10.518 1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.171 11.848 0.872 1.00 0.00 H new ATOM 136 N ILE A 10 50.806 10.089 -2.642 1.00 0.00 N ATOM 137 CA ILE A 10 50.199 10.294 -3.961 1.00 0.00 C ATOM 138 C ILE A 10 50.232 11.786 -4.340 1.00 0.00 C ATOM 139 O ILE A 10 50.418 12.127 -5.508 1.00 0.00 O ATOM 140 CB ILE A 10 48.728 9.701 -4.021 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.702 8.460 -4.947 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.703 10.728 -4.539 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.354 7.714 -4.844 1.00 0.00 C ATOM 0 H ILE A 10 51.714 9.624 -2.671 1.00 0.00 H new ATOM 0 HA ILE A 10 50.788 9.748 -4.698 1.00 0.00 H new ATOM 0 HB ILE A 10 48.450 9.430 -3.003 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.872 8.769 -5.978 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.515 7.786 -4.679 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.712 10.274 -4.561 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.690 11.594 -3.878 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.980 11.043 -5.545 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.366 6.848 -5.505 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.198 7.384 -3.817 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.545 8.383 -5.137 1.00 0.00 H new ATOM 155 N HIS A 11 50.057 12.661 -3.354 1.00 0.00 N ATOM 156 CA HIS A 11 50.072 14.100 -3.602 1.00 0.00 C ATOM 157 C HIS A 11 50.008 14.861 -2.281 1.00 0.00 C ATOM 158 O HIS A 11 50.324 16.049 -2.219 1.00 0.00 O ATOM 159 CB HIS A 11 48.878 14.495 -4.477 1.00 0.00 C ATOM 160 CG HIS A 11 48.900 15.979 -4.723 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.742 16.743 -4.739 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.929 16.854 -4.965 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.101 18.017 -4.982 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.423 18.141 -5.128 1.00 0.00 N ATOM 0 H HIS A 11 49.904 12.401 -2.380 1.00 0.00 H new ATOM 0 HA HIS A 11 50.997 14.355 -4.119 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.916 13.959 -5.425 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.946 14.211 -3.988 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.974 16.585 -5.021 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.405 18.840 -5.051 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.948 18.994 -5.318 1.00 0.00 H new ATOM 172 N GLY A 12 49.592 14.161 -1.229 1.00 0.00 N ATOM 173 CA GLY A 12 49.475 14.757 0.093 1.00 0.00 C ATOM 174 C GLY A 12 48.451 14.022 0.934 1.00 0.00 C ATOM 175 O GLY A 12 48.159 14.411 2.064 1.00 0.00 O ATOM 0 H GLY A 12 49.330 13.176 -1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.444 14.735 0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.189 15.805 -0.001 1.00 0.00 H new ATOM 179 N GLY A 13 47.904 12.954 0.366 1.00 0.00 N ATOM 180 CA GLY A 13 46.905 12.155 1.050 1.00 0.00 C ATOM 181 C GLY A 13 46.332 11.095 0.136 1.00 0.00 C ATOM 182 O GLY A 13 46.684 9.920 0.229 1.00 0.00 O ATOM 0 H GLY A 13 48.139 12.624 -0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.351 11.682 1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.104 12.800 1.410 1.00 0.00 H new ATOM 186 N ARG A 14 45.455 11.523 -0.763 1.00 0.00 N ATOM 187 CA ARG A 14 44.842 10.613 -1.717 1.00 0.00 C ATOM 188 C ARG A 14 44.071 11.398 -2.772 1.00 0.00 C ATOM 189 O ARG A 14 42.870 11.614 -2.633 1.00 0.00 O ATOM 190 CB ARG A 14 43.914 9.600 -1.018 1.00 0.00 C ATOM 191 CG ARG A 14 43.822 8.300 -1.836 1.00 0.00 C ATOM 192 CD ARG A 14 43.234 8.591 -3.223 1.00 0.00 C ATOM 193 NE ARG A 14 42.723 7.322 -3.816 1.00 0.00 N ATOM 194 CZ ARG A 14 42.074 7.346 -4.949 1.00 0.00 C ATOM 195 NH1 ARG A 14 42.660 6.945 -6.044 1.00 0.00 N ATOM 196 NH2 ARG A 14 40.842 7.772 -4.987 1.00 0.00 N ATOM 0 H ARG A 14 45.154 12.494 -0.850 1.00 0.00 H new ATOM 0 HA ARG A 14 45.640 10.051 -2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.291 9.382 -0.019 1.00 0.00 H new ATOM 0 HB3 ARG A 14 42.920 10.031 -0.897 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.812 7.854 -1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.198 7.575 -1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.427 9.320 -3.143 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.995 9.028 -3.869 1.00 0.00 H new ATOM 0 HE ARG A 14 42.880 6.435 -3.337 1.00 0.00 H new ATOM 0 HH11 ARG A 14 43.624 6.613 -6.014 1.00 0.00 H new ATOM 0 HH12 ARG A 14 42.154 6.963 -6.929 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.385 8.087 -4.131 1.00 0.00 H new ATOM 0 HH22 ARG A 14 40.336 7.790 -5.872 1.00 0.00 H new ATOM 210 N PHE A 15 44.778 11.844 -3.807 1.00 0.00 N ATOM 211 CA PHE A 15 44.153 12.637 -4.861 1.00 0.00 C ATOM 212 C PHE A 15 43.611 13.908 -4.227 1.00 0.00 C ATOM 213 O PHE A 15 44.254 14.957 -4.278 1.00 0.00 O ATOM 214 CB PHE A 15 43.033 11.845 -5.552 1.00 0.00 C ATOM 215 CG PHE A 15 42.629 12.547 -6.833 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.493 12.521 -7.949 1.00 0.00 C ATOM 217 CD2 PHE A 15 41.391 13.226 -6.916 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.122 13.172 -9.146 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.022 13.878 -8.113 1.00 0.00 C ATOM 220 CZ PHE A 15 41.888 13.850 -9.228 1.00 0.00 C ATOM 0 H PHE A 15 45.775 11.672 -3.938 1.00 0.00 H new ATOM 0 HA PHE A 15 44.886 12.885 -5.629 1.00 0.00 H new ATOM 0 HB2 PHE A 15 43.372 10.833 -5.772 1.00 0.00 H new ATOM 0 HB3 PHE A 15 42.174 11.756 -4.888 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.439 12.003 -7.887 1.00 0.00 H new ATOM 0 HD2 PHE A 15 40.728 13.246 -6.064 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.784 13.151 -9.999 1.00 0.00 H new ATOM 0 HE2 PHE A 15 40.078 14.398 -8.176 1.00 0.00 H new ATOM 0 HZ PHE A 15 41.605 14.348 -10.144 1.00 0.00 H new ATOM 230 N ILE A 16 42.464 13.799 -3.565 1.00 0.00 N ATOM 231 CA ILE A 16 41.918 14.941 -2.862 1.00 0.00 C ATOM 232 C ILE A 16 42.868 15.241 -1.711 1.00 0.00 C ATOM 233 O ILE A 16 43.593 16.233 -1.746 1.00 0.00 O ATOM 234 CB ILE A 16 40.496 14.661 -2.303 1.00 0.00 C ATOM 235 CG1 ILE A 16 39.515 14.315 -3.472 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.002 15.909 -1.547 1.00 0.00 C ATOM 237 CD1 ILE A 16 39.365 12.790 -3.624 1.00 0.00 C ATOM 0 H ILE A 16 41.908 12.946 -3.504 1.00 0.00 H new ATOM 0 HA ILE A 16 41.825 15.782 -3.549 1.00 0.00 H new ATOM 0 HB ILE A 16 40.532 13.811 -1.622 1.00 0.00 H new ATOM 0 HG12 ILE A 16 38.540 14.764 -3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 16 39.886 14.743 -4.403 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.004 15.723 -1.150 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.683 16.130 -0.726 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.969 16.758 -2.229 1.00 0.00 H new ATOM 0 HD11 ILE A 16 38.679 12.572 -4.442 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.338 12.348 -3.839 1.00 0.00 H new ATOM 0 HD13 ILE A 16 38.972 12.369 -2.699 1.00 0.00 H new ATOM 249 N HIS A 17 42.883 14.339 -0.718 1.00 0.00 N ATOM 250 CA HIS A 17 43.776 14.470 0.441 1.00 0.00 C ATOM 251 C HIS A 17 43.514 13.352 1.463 1.00 0.00 C ATOM 252 O HIS A 17 43.099 13.640 2.585 1.00 0.00 O ATOM 253 CB HIS A 17 43.578 15.836 1.131 1.00 0.00 C ATOM 254 CG HIS A 17 44.417 15.917 2.380 1.00 0.00 C ATOM 255 ND1 HIS A 17 45.727 15.467 2.421 1.00 0.00 N ATOM 256 CD2 HIS A 17 44.144 16.394 3.639 1.00 0.00 C ATOM 257 CE1 HIS A 17 46.190 15.681 3.666 1.00 0.00 C ATOM 258 NE2 HIS A 17 45.266 16.243 4.449 1.00 0.00 N ATOM 0 H HIS A 17 42.287 13.512 -0.695 1.00 0.00 H new ATOM 0 HA HIS A 17 44.800 14.392 0.076 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.852 16.640 0.448 1.00 0.00 H new ATOM 0 HB3 HIS A 17 42.526 15.976 1.381 1.00 0.00 H new ATOM 0 HD1 HIS A 17 46.246 15.050 1.648 1.00 0.00 H new ATOM 0 HD2 HIS A 17 43.203 16.821 3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 17 47.188 15.429 3.992 1.00 0.00 H new ATOM 266 N GLY A 18 43.749 12.074 1.090 1.00 0.00 N ATOM 267 CA GLY A 18 43.516 10.964 2.026 1.00 0.00 C ATOM 268 C GLY A 18 42.351 10.113 1.573 1.00 0.00 C ATOM 269 O GLY A 18 42.366 8.891 1.713 1.00 0.00 O ATOM 0 H GLY A 18 44.091 11.795 0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 18 44.414 10.350 2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.318 11.359 3.023 1.00 0.00 H new ATOM 273 N MET A 19 41.373 10.801 0.982 1.00 0.00 N ATOM 274 CA MET A 19 40.158 10.204 0.409 1.00 0.00 C ATOM 275 C MET A 19 38.965 11.113 0.658 1.00 0.00 C ATOM 276 O MET A 19 38.310 11.048 1.695 1.00 0.00 O ATOM 277 CB MET A 19 39.908 8.738 0.857 1.00 0.00 C ATOM 278 CG MET A 19 38.489 8.290 0.476 1.00 0.00 C ATOM 279 SD MET A 19 38.316 6.504 0.745 1.00 0.00 S ATOM 280 CE MET A 19 39.439 5.927 -0.557 1.00 0.00 C ATOM 0 H MET A 19 41.401 11.816 0.884 1.00 0.00 H new ATOM 0 HA MET A 19 40.310 10.127 -0.668 1.00 0.00 H new ATOM 0 HB2 MET A 19 40.641 8.080 0.390 1.00 0.00 H new ATOM 0 HB3 MET A 19 40.045 8.653 1.935 1.00 0.00 H new ATOM 0 HG2 MET A 19 37.754 8.830 1.074 1.00 0.00 H new ATOM 0 HG3 MET A 19 38.290 8.531 -0.568 1.00 0.00 H new ATOM 0 HE1 MET A 19 39.095 4.964 -0.934 1.00 0.00 H new ATOM 0 HE2 MET A 19 39.454 6.651 -1.371 1.00 0.00 H new ATOM 0 HE3 MET A 19 40.444 5.818 -0.149 1.00 0.00 H new ATOM 290 N ILE A 20 38.730 12.013 -0.307 1.00 0.00 N ATOM 291 CA ILE A 20 37.666 12.995 -0.173 1.00 0.00 C ATOM 292 C ILE A 20 38.008 13.791 1.068 1.00 0.00 C ATOM 293 O ILE A 20 37.152 14.357 1.744 1.00 0.00 O ATOM 294 CB ILE A 20 36.273 12.330 -0.023 1.00 0.00 C ATOM 295 CG1 ILE A 20 36.156 11.169 -1.024 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.166 13.361 -0.306 1.00 0.00 C ATOM 297 CD1 ILE A 20 34.745 10.570 -0.971 1.00 0.00 C ATOM 0 H ILE A 20 39.260 12.075 -1.176 1.00 0.00 H new ATOM 0 HA ILE A 20 37.602 13.620 -1.064 1.00 0.00 H new ATOM 0 HB ILE A 20 36.161 11.955 0.994 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.372 11.524 -2.032 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.895 10.402 -0.791 1.00 0.00 H new ATOM 0 HG21 ILE A 20 34.191 12.886 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.248 14.186 0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.274 13.742 -1.322 1.00 0.00 H new ATOM 0 HD11 ILE A 20 34.672 9.748 -1.683 1.00 0.00 H new ATOM 0 HD12 ILE A 20 34.545 10.198 0.034 1.00 0.00 H new ATOM 0 HD13 ILE A 20 34.014 11.337 -1.226 1.00 0.00 H new ATOM 309 N GLN A 21 39.305 13.735 1.380 1.00 0.00 N ATOM 310 CA GLN A 21 39.859 14.354 2.579 1.00 0.00 C ATOM 311 C GLN A 21 39.710 13.318 3.671 1.00 0.00 C ATOM 312 O GLN A 21 39.427 13.622 4.829 1.00 0.00 O ATOM 313 CB GLN A 21 39.122 15.663 2.949 1.00 0.00 C ATOM 314 CG GLN A 21 40.039 16.564 3.786 1.00 0.00 C ATOM 315 CD GLN A 21 39.248 17.771 4.293 1.00 0.00 C ATOM 316 OE1 GLN A 21 38.562 17.687 5.293 1.00 0.00 O ATOM 317 NE2 GLN A 21 39.315 18.899 3.641 1.00 0.00 N ATOM 0 H GLN A 21 39.999 13.257 0.805 1.00 0.00 H new ATOM 0 HA GLN A 21 40.900 14.641 2.427 1.00 0.00 H new ATOM 0 HB2 GLN A 21 38.814 16.185 2.043 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.215 15.434 3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 21 40.446 16.004 4.628 1.00 0.00 H new ATOM 0 HG3 GLN A 21 40.885 16.897 3.185 1.00 0.00 H new ATOM 0 HE21 GLN A 21 39.891 18.970 2.802 1.00 0.00 H new ATOM 0 HE22 GLN A 21 38.792 19.710 3.970 1.00 0.00 H new ATOM 326 N ASN A 22 39.858 12.064 3.237 1.00 0.00 N ATOM 327 CA ASN A 22 39.698 10.909 4.100 1.00 0.00 C ATOM 328 C ASN A 22 38.503 11.098 5.002 1.00 0.00 C ATOM 329 O ASN A 22 38.604 11.129 6.229 1.00 0.00 O ATOM 330 CB ASN A 22 40.980 10.624 4.867 1.00 0.00 C ATOM 331 CG ASN A 22 41.554 11.923 5.433 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.102 12.727 4.703 1.00 0.00 O ATOM 333 ND2 ASN A 22 41.453 12.165 6.711 1.00 0.00 N ATOM 0 H ASN A 22 40.093 11.829 2.273 1.00 0.00 H new ATOM 0 HA ASN A 22 39.504 10.027 3.490 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.780 9.923 5.677 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.709 10.152 4.209 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.834 13.029 7.098 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.993 11.491 7.323 1.00 0.00 H new ATOM 340 N HIS A 23 37.358 11.230 4.341 1.00 0.00 N ATOM 341 CA HIS A 23 36.093 11.425 5.040 1.00 0.00 C ATOM 342 C HIS A 23 36.210 12.582 6.028 1.00 0.00 C ATOM 343 O HIS A 23 37.257 13.220 6.130 1.00 0.00 O ATOM 344 CB HIS A 23 35.705 10.149 5.787 1.00 0.00 C ATOM 345 CG HIS A 23 35.415 9.055 4.795 1.00 0.00 C ATOM 346 ND1 HIS A 23 34.774 9.301 3.591 1.00 0.00 N ATOM 347 CD2 HIS A 23 35.674 7.707 4.815 1.00 0.00 C ATOM 348 CE1 HIS A 23 34.669 8.127 2.942 1.00 0.00 C ATOM 349 NE2 HIS A 23 35.201 7.123 3.644 1.00 0.00 N ATOM 0 H HIS A 23 37.280 11.206 3.324 1.00 0.00 H new ATOM 0 HA HIS A 23 35.322 11.660 4.306 1.00 0.00 H new ATOM 0 HB2 HIS A 23 36.512 9.845 6.454 1.00 0.00 H new ATOM 0 HB3 HIS A 23 34.829 10.331 6.410 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.169 7.180 5.617 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.210 8.011 1.971 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.250 6.139 3.379 1.00 0.00 H new ATOM 357 N HIS A 24 35.128 12.848 6.754 1.00 0.00 N ATOM 358 CA HIS A 24 35.126 13.930 7.730 1.00 0.00 C ATOM 359 C HIS A 24 36.279 13.766 8.714 1.00 0.00 C ATOM 360 O HIS A 24 36.577 12.656 9.157 1.00 0.00 O ATOM 361 CB HIS A 24 33.801 13.948 8.492 1.00 0.00 C ATOM 362 CG HIS A 24 33.750 15.162 9.378 1.00 0.00 C ATOM 363 ND1 HIS A 24 33.443 15.081 10.728 1.00 0.00 N ATOM 364 CD2 HIS A 24 33.966 16.493 9.123 1.00 0.00 C ATOM 365 CE1 HIS A 24 33.483 16.329 11.228 1.00 0.00 C ATOM 366 NE2 HIS A 24 33.796 17.229 10.293 1.00 0.00 N ATOM 0 H HIS A 24 34.250 12.334 6.685 1.00 0.00 H new ATOM 0 HA HIS A 24 35.249 14.873 7.197 1.00 0.00 H new ATOM 0 HB2 HIS A 24 32.966 13.960 7.791 1.00 0.00 H new ATOM 0 HB3 HIS A 24 33.701 13.043 9.091 1.00 0.00 H new ATOM 0 HD2 HIS A 24 34.228 16.907 8.161 1.00 0.00 H new ATOM 0 HE1 HIS A 24 33.286 16.574 12.261 1.00 0.00 H new ATOM 0 HE2 HIS A 24 33.890 18.238 10.410 1.00 0.00 H new TER 374 HIS A 24