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+ 148:sc= 0.917 (180deg=0.237) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= -0.0304 (180deg=-0.466) USER MOD Single : A 11 HIS : no HD1:sc= -1.37! C(o=-1.4!,f=-3!) USER MOD Single : A 17 HIS : no HE2:sc= -1.76! C(o=-1.8!,f=-3.2!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -2.05! C(o=-2!,f=-5.6!) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 24 HIS : no HD1:sc= -0.641 K(o=-0.64,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 56.733 6.795 8.563 1.00 0.00 N ATOM 2 CA PHE A 1 56.161 7.893 7.792 1.00 0.00 C ATOM 3 C PHE A 1 56.650 7.844 6.347 1.00 0.00 C ATOM 4 O PHE A 1 57.804 7.508 6.083 1.00 0.00 O ATOM 5 CB PHE A 1 56.553 9.232 8.420 1.00 0.00 C ATOM 6 CG PHE A 1 55.989 9.316 9.818 1.00 0.00 C ATOM 7 CD1 PHE A 1 54.684 9.817 10.023 1.00 0.00 C ATOM 8 CD2 PHE A 1 56.764 8.895 10.920 1.00 0.00 C ATOM 9 CE1 PHE A 1 54.155 9.896 11.330 1.00 0.00 C ATOM 10 CE2 PHE A 1 56.235 8.974 12.227 1.00 0.00 C ATOM 11 CZ PHE A 1 54.931 9.474 12.432 1.00 0.00 C ATOM 0 H1 PHE A 1 56.867 7.096 9.549 1.00 0.00 H new ATOM 0 H2 PHE A 1 56.089 5.979 8.535 1.00 0.00 H new ATOM 0 H3 PHE A 1 57.651 6.526 8.155 1.00 0.00 H new ATOM 0 HA PHE A 1 55.076 7.792 7.801 1.00 0.00 H new ATOM 0 HB2 PHE A 1 57.638 9.329 8.448 1.00 0.00 H new ATOM 0 HB3 PHE A 1 56.175 10.055 7.814 1.00 0.00 H new ATOM 0 HD1 PHE A 1 54.091 10.140 9.180 1.00 0.00 H new ATOM 0 HD2 PHE A 1 57.762 8.512 10.764 1.00 0.00 H new ATOM 0 HE1 PHE A 1 53.157 10.279 11.487 1.00 0.00 H new ATOM 0 HE2 PHE A 1 56.828 8.652 13.070 1.00 0.00 H new ATOM 0 HZ PHE A 1 54.527 9.534 13.432 1.00 0.00 H new ATOM 23 N LEU A 2 55.763 8.182 5.416 1.00 0.00 N ATOM 24 CA LEU A 2 56.116 8.172 4.002 1.00 0.00 C ATOM 25 C LEU A 2 56.682 6.811 3.602 1.00 0.00 C ATOM 26 O LEU A 2 56.527 5.828 4.327 1.00 0.00 O ATOM 27 CB LEU A 2 57.149 9.269 3.709 1.00 0.00 C ATOM 28 CG LEU A 2 56.750 10.570 4.418 1.00 0.00 C ATOM 29 CD1 LEU A 2 57.778 11.656 4.088 1.00 0.00 C ATOM 30 CD2 LEU A 2 55.359 11.020 3.945 1.00 0.00 C ATOM 0 H LEU A 2 54.803 8.464 5.613 1.00 0.00 H new ATOM 0 HA LEU A 2 55.214 8.363 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.135 8.950 4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 2 57.218 9.437 2.634 1.00 0.00 H new ATOM 0 HG LEU A 2 56.722 10.402 5.495 1.00 0.00 H new ATOM 0 HD11 LEU A 2 57.501 12.584 4.589 1.00 0.00 H new ATOM 0 HD12 LEU A 2 58.764 11.340 4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 2 57.802 11.819 3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 2 55.083 11.944 4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 2 55.378 11.190 2.868 1.00 0.00 H new ATOM 0 HD23 LEU A 2 54.628 10.246 4.178 1.00 0.00 H new ATOM 42 N GLY A 3 57.337 6.764 2.446 1.00 0.00 N ATOM 43 CA GLY A 3 57.920 5.526 1.964 1.00 0.00 C ATOM 44 C GLY A 3 56.863 4.553 1.478 1.00 0.00 C ATOM 45 O GLY A 3 56.479 3.630 2.196 1.00 0.00 O ATOM 0 H GLY A 3 57.475 7.567 1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 3 58.614 5.744 1.152 1.00 0.00 H new ATOM 0 HA3 GLY A 3 58.500 5.063 2.763 1.00 0.00 H new ATOM 49 N ALA A 4 56.393 4.762 0.252 1.00 0.00 N ATOM 50 CA ALA A 4 55.375 3.892 -0.323 1.00 0.00 C ATOM 51 C ALA A 4 55.180 4.205 -1.804 1.00 0.00 C ATOM 52 O ALA A 4 54.981 3.304 -2.618 1.00 0.00 O ATOM 53 CB ALA A 4 54.061 4.071 0.421 1.00 0.00 C ATOM 0 H ALA A 4 56.698 5.520 -0.358 1.00 0.00 H new ATOM 0 HA ALA A 4 55.705 2.858 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 4 53.305 3.418 -0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 4 54.200 3.816 1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 4 53.735 5.108 0.340 1.00 0.00 H new ATOM 59 N LEU A 5 55.240 5.489 -2.144 1.00 0.00 N ATOM 60 CA LEU A 5 55.069 5.911 -3.529 1.00 0.00 C ATOM 61 C LEU A 5 55.459 7.383 -3.683 1.00 0.00 C ATOM 62 O LEU A 5 55.283 7.977 -4.746 1.00 0.00 O ATOM 63 CB LEU A 5 53.602 5.699 -3.960 1.00 0.00 C ATOM 64 CG LEU A 5 53.490 5.587 -5.504 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.743 4.141 -5.958 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.086 6.005 -5.956 1.00 0.00 C ATOM 0 H LEU A 5 55.404 6.250 -1.485 1.00 0.00 H new ATOM 0 HA LEU A 5 55.717 5.311 -4.168 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.209 4.794 -3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 5 52.991 6.529 -3.606 1.00 0.00 H new ATOM 0 HG LEU A 5 54.238 6.243 -5.949 1.00 0.00 H new ATOM 0 HD11 LEU A 5 53.661 4.081 -7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 5 54.743 3.833 -5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 5 53.005 3.482 -5.501 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.014 5.924 -7.041 1.00 0.00 H new ATOM 0 HD22 LEU A 5 51.346 5.352 -5.493 1.00 0.00 H new ATOM 0 HD23 LEU A 5 51.899 7.036 -5.656 1.00 0.00 H new ATOM 78 N ILE A 6 55.990 7.963 -2.610 1.00 0.00 N ATOM 79 CA ILE A 6 56.402 9.364 -2.631 1.00 0.00 C ATOM 80 C ILE A 6 55.296 10.238 -3.165 1.00 0.00 C ATOM 81 O ILE A 6 54.150 10.097 -2.738 1.00 0.00 O ATOM 82 CB ILE A 6 57.702 9.571 -3.456 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.600 8.336 -3.296 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.453 10.825 -2.965 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.929 8.559 -4.026 1.00 0.00 C ATOM 0 H ILE A 6 56.145 7.489 -1.720 1.00 0.00 H new ATOM 0 HA ILE A 6 56.613 9.655 -1.602 1.00 0.00 H new ATOM 0 HB ILE A 6 57.443 9.708 -4.506 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.784 8.144 -2.239 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.098 7.456 -3.698 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.362 10.958 -3.552 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.814 11.701 -3.082 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.714 10.704 -1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.561 7.679 -3.908 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.738 8.729 -5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.435 9.428 -3.604 1.00 0.00 H new ATOM 97 N LYS A 7 55.652 11.263 -3.961 1.00 0.00 N ATOM 98 CA LYS A 7 54.643 12.259 -4.332 1.00 0.00 C ATOM 99 C LYS A 7 54.102 12.696 -2.979 1.00 0.00 C ATOM 100 O LYS A 7 52.942 13.052 -2.772 1.00 0.00 O ATOM 101 CB LYS A 7 53.546 11.662 -5.218 1.00 0.00 C ATOM 102 CG LYS A 7 54.186 10.991 -6.436 1.00 0.00 C ATOM 103 CD LYS A 7 53.112 10.253 -7.237 1.00 0.00 C ATOM 104 CE LYS A 7 53.737 9.657 -8.499 1.00 0.00 C ATOM 105 NZ LYS A 7 54.785 8.669 -8.117 1.00 0.00 N ATOM 0 H LYS A 7 56.586 11.417 -4.342 1.00 0.00 H new ATOM 0 HA LYS A 7 55.046 13.081 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 7 52.962 10.935 -4.653 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.857 12.443 -5.539 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.672 11.739 -7.063 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.959 10.293 -6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 7 52.669 9.464 -6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 7 52.308 10.938 -7.505 1.00 0.00 H new ATOM 0 HE2 LYS A 7 52.970 9.174 -9.104 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.173 10.448 -9.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.005 8.063 -8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 55.644 9.173 -7.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.438 8.081 -7.333 1.00 0.00 H new ATOM 119 N GLY A 8 55.045 12.489 -2.068 1.00 0.00 N ATOM 120 CA GLY A 8 54.919 12.643 -0.657 1.00 0.00 C ATOM 121 C GLY A 8 53.530 12.307 -0.161 1.00 0.00 C ATOM 122 O GLY A 8 52.700 13.189 0.060 1.00 0.00 O ATOM 0 H GLY A 8 55.982 12.187 -2.336 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.645 12.001 -0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.161 13.670 -0.384 1.00 0.00 H new ATOM 126 N ALA A 9 53.289 11.012 0.009 1.00 0.00 N ATOM 127 CA ALA A 9 52.003 10.527 0.479 1.00 0.00 C ATOM 128 C ALA A 9 50.889 10.943 -0.476 1.00 0.00 C ATOM 129 O ALA A 9 49.932 11.601 -0.074 1.00 0.00 O ATOM 130 CB ALA A 9 51.722 11.066 1.874 1.00 0.00 C ATOM 0 H ALA A 9 53.973 10.278 -0.174 1.00 0.00 H new ATOM 0 HA ALA A 9 52.037 9.438 0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.756 10.697 2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.503 10.732 2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.706 12.156 1.847 1.00 0.00 H new ATOM 136 N ILE A 10 51.029 10.546 -1.744 1.00 0.00 N ATOM 137 CA ILE A 10 50.043 10.864 -2.787 1.00 0.00 C ATOM 138 C ILE A 10 49.423 12.252 -2.584 1.00 0.00 C ATOM 139 O ILE A 10 48.265 12.379 -2.185 1.00 0.00 O ATOM 140 CB ILE A 10 48.914 9.795 -2.852 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.401 9.476 -1.435 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.453 8.506 -3.489 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.183 8.537 -1.501 1.00 0.00 C ATOM 0 H ILE A 10 51.823 9.999 -2.077 1.00 0.00 H new ATOM 0 HA ILE A 10 50.585 10.862 -3.732 1.00 0.00 H new ATOM 0 HB ILE A 10 48.096 10.191 -3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.195 9.011 -0.851 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.128 10.399 -0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.658 7.761 -3.532 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.806 8.719 -4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.278 8.122 -2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.834 8.322 -0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.384 9.016 -2.067 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.467 7.606 -1.992 1.00 0.00 H new ATOM 155 N HIS A 11 50.203 13.290 -2.880 1.00 0.00 N ATOM 156 CA HIS A 11 49.725 14.665 -2.743 1.00 0.00 C ATOM 157 C HIS A 11 49.062 14.876 -1.387 1.00 0.00 C ATOM 158 O HIS A 11 48.265 15.799 -1.209 1.00 0.00 O ATOM 159 CB HIS A 11 48.727 14.984 -3.857 1.00 0.00 C ATOM 160 CG HIS A 11 49.397 14.818 -5.192 1.00 0.00 C ATOM 161 ND1 HIS A 11 50.117 13.680 -5.521 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.465 15.636 -6.293 1.00 0.00 C ATOM 163 CE1 HIS A 11 50.583 13.843 -6.773 1.00 0.00 C ATOM 164 NE2 HIS A 11 50.214 15.017 -7.289 1.00 0.00 N ATOM 0 H HIS A 11 51.163 13.207 -3.214 1.00 0.00 H new ATOM 0 HA HIS A 11 50.582 15.334 -2.819 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.863 14.323 -3.787 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.357 16.004 -3.748 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.007 16.611 -6.374 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.182 13.113 -7.296 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.434 15.383 -8.216 1.00 0.00 H new ATOM 172 N GLY A 12 49.395 14.014 -0.436 1.00 0.00 N ATOM 173 CA GLY A 12 48.829 14.109 0.897 1.00 0.00 C ATOM 174 C GLY A 12 47.328 13.909 0.884 1.00 0.00 C ATOM 175 O GLY A 12 46.571 14.800 1.268 1.00 0.00 O ATOM 0 H GLY A 12 50.052 13.245 -0.565 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.290 13.361 1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.062 15.085 1.323 1.00 0.00 H new ATOM 179 N GLY A 13 46.897 12.736 0.435 1.00 0.00 N ATOM 180 CA GLY A 13 45.481 12.433 0.370 1.00 0.00 C ATOM 181 C GLY A 13 44.737 13.417 -0.509 1.00 0.00 C ATOM 182 O GLY A 13 43.984 14.258 -0.017 1.00 0.00 O ATOM 0 H GLY A 13 47.508 11.985 0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.342 11.423 -0.016 1.00 0.00 H new ATOM 0 HA3 GLY A 13 45.059 12.451 1.375 1.00 0.00 H new ATOM 186 N ARG A 14 44.954 13.313 -1.817 1.00 0.00 N ATOM 187 CA ARG A 14 44.300 14.206 -2.768 1.00 0.00 C ATOM 188 C ARG A 14 44.344 13.594 -4.171 1.00 0.00 C ATOM 189 O ARG A 14 43.403 13.733 -4.951 1.00 0.00 O ATOM 190 CB ARG A 14 45.007 15.584 -2.748 1.00 0.00 C ATOM 191 CG ARG A 14 44.001 16.725 -2.980 1.00 0.00 C ATOM 192 CD ARG A 14 43.278 16.529 -4.316 1.00 0.00 C ATOM 193 NE ARG A 14 44.252 16.089 -5.354 1.00 0.00 N ATOM 194 CZ ARG A 14 45.187 16.905 -5.757 1.00 0.00 C ATOM 195 NH1 ARG A 14 46.167 16.461 -6.497 1.00 0.00 N ATOM 196 NH2 ARG A 14 45.144 18.165 -5.420 1.00 0.00 N ATOM 0 H ARG A 14 45.574 12.623 -2.241 1.00 0.00 H new ATOM 0 HA ARG A 14 43.256 14.342 -2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.508 15.726 -1.790 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.778 15.612 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.276 16.752 -2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.520 17.684 -2.976 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.487 15.786 -4.207 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.801 17.460 -4.622 1.00 0.00 H new ATOM 0 HE ARG A 14 44.188 15.151 -5.749 1.00 0.00 H new ATOM 0 HH11 ARG A 14 46.202 15.476 -6.760 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.898 17.099 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.379 18.512 -4.841 1.00 0.00 H new ATOM 0 HH22 ARG A 14 45.875 18.802 -5.735 1.00 0.00 H new ATOM 210 N PHE A 15 45.446 12.907 -4.480 1.00 0.00 N ATOM 211 CA PHE A 15 45.606 12.270 -5.791 1.00 0.00 C ATOM 212 C PHE A 15 44.306 11.604 -6.237 1.00 0.00 C ATOM 213 O PHE A 15 43.865 11.780 -7.373 1.00 0.00 O ATOM 214 CB PHE A 15 46.720 11.224 -5.730 1.00 0.00 C ATOM 215 CG PHE A 15 47.030 10.734 -7.125 1.00 0.00 C ATOM 216 CD1 PHE A 15 48.004 11.393 -7.905 1.00 0.00 C ATOM 217 CD2 PHE A 15 46.345 9.616 -7.647 1.00 0.00 C ATOM 218 CE1 PHE A 15 48.293 10.934 -9.209 1.00 0.00 C ATOM 219 CE2 PHE A 15 46.634 9.157 -8.951 1.00 0.00 C ATOM 220 CZ PHE A 15 47.608 9.815 -9.732 1.00 0.00 C ATOM 0 H PHE A 15 46.235 12.778 -3.847 1.00 0.00 H new ATOM 0 HA PHE A 15 45.867 13.042 -6.514 1.00 0.00 H new ATOM 0 HB2 PHE A 15 47.613 11.655 -5.278 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.415 10.389 -5.099 1.00 0.00 H new ATOM 0 HD1 PHE A 15 48.528 12.248 -7.505 1.00 0.00 H new ATOM 0 HD2 PHE A 15 45.600 9.112 -7.050 1.00 0.00 H new ATOM 0 HE1 PHE A 15 49.038 11.439 -9.806 1.00 0.00 H new ATOM 0 HE2 PHE A 15 46.109 8.302 -9.351 1.00 0.00 H new ATOM 0 HZ PHE A 15 47.829 9.463 -10.729 1.00 0.00 H new ATOM 230 N ILE A 16 43.691 10.845 -5.331 1.00 0.00 N ATOM 231 CA ILE A 16 42.435 10.162 -5.632 1.00 0.00 C ATOM 232 C ILE A 16 41.257 11.114 -5.416 1.00 0.00 C ATOM 233 O ILE A 16 40.717 11.664 -6.375 1.00 0.00 O ATOM 234 CB ILE A 16 42.265 8.914 -4.740 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.566 8.099 -4.783 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.099 8.058 -5.253 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.412 6.809 -3.971 1.00 0.00 C ATOM 0 H ILE A 16 44.041 10.688 -4.386 1.00 0.00 H new ATOM 0 HA ILE A 16 42.458 9.845 -6.675 1.00 0.00 H new ATOM 0 HB ILE A 16 42.050 9.219 -3.716 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.819 7.859 -5.816 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.388 8.692 -4.383 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.986 7.179 -4.618 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.180 8.644 -5.230 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.302 7.742 -6.276 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.342 6.241 -4.010 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.181 7.057 -2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.603 6.210 -4.389 1.00 0.00 H new ATOM 249 N HIS A 17 40.869 11.314 -4.158 1.00 0.00 N ATOM 250 CA HIS A 17 39.759 12.217 -3.851 1.00 0.00 C ATOM 251 C HIS A 17 39.659 12.452 -2.347 1.00 0.00 C ATOM 252 O HIS A 17 38.579 12.363 -1.762 1.00 0.00 O ATOM 253 CB HIS A 17 38.445 11.634 -4.374 1.00 0.00 C ATOM 254 CG HIS A 17 37.335 12.622 -4.141 1.00 0.00 C ATOM 255 ND1 HIS A 17 36.457 12.511 -3.075 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.949 13.745 -4.830 1.00 0.00 C ATOM 257 CE1 HIS A 17 35.594 13.541 -3.152 1.00 0.00 C ATOM 258 NE2 HIS A 17 35.850 14.325 -4.201 1.00 0.00 N ATOM 0 H HIS A 17 41.298 10.871 -3.345 1.00 0.00 H new ATOM 0 HA HIS A 17 39.947 13.172 -4.342 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.531 11.410 -5.437 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.223 10.695 -3.867 1.00 0.00 H new ATOM 0 HD1 HIS A 17 36.463 11.782 -2.362 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.425 14.121 -5.723 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.792 13.712 -2.450 1.00 0.00 H new ATOM 266 N GLY A 18 40.804 12.735 -1.727 1.00 0.00 N ATOM 267 CA GLY A 18 40.882 12.969 -0.287 1.00 0.00 C ATOM 268 C GLY A 18 41.777 11.932 0.348 1.00 0.00 C ATOM 269 O GLY A 18 42.605 12.241 1.203 1.00 0.00 O ATOM 0 H GLY A 18 41.701 12.808 -2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.271 13.968 -0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.886 12.923 0.153 1.00 0.00 H new ATOM 273 N MET A 19 41.610 10.704 -0.141 1.00 0.00 N ATOM 274 CA MET A 19 42.390 9.534 0.276 1.00 0.00 C ATOM 275 C MET A 19 41.526 8.288 0.187 1.00 0.00 C ATOM 276 O MET A 19 40.817 7.925 1.123 1.00 0.00 O ATOM 277 CB MET A 19 43.073 9.710 1.660 1.00 0.00 C ATOM 278 CG MET A 19 43.521 8.358 2.232 1.00 0.00 C ATOM 279 SD MET A 19 44.665 8.637 3.609 1.00 0.00 S ATOM 280 CE MET A 19 46.197 8.667 2.644 1.00 0.00 C ATOM 0 H MET A 19 40.914 10.487 -0.854 1.00 0.00 H new ATOM 0 HA MET A 19 43.224 9.420 -0.416 1.00 0.00 H new ATOM 0 HB2 MET A 19 43.935 10.370 1.562 1.00 0.00 H new ATOM 0 HB3 MET A 19 42.381 10.190 2.352 1.00 0.00 H new ATOM 0 HG2 MET A 19 42.655 7.790 2.573 1.00 0.00 H new ATOM 0 HG3 MET A 19 44.006 7.765 1.456 1.00 0.00 H new ATOM 0 HE1 MET A 19 47.044 8.830 3.311 1.00 0.00 H new ATOM 0 HE2 MET A 19 46.320 7.715 2.127 1.00 0.00 H new ATOM 0 HE3 MET A 19 46.150 9.474 1.912 1.00 0.00 H new ATOM 290 N ILE A 20 41.542 7.676 -1.006 1.00 0.00 N ATOM 291 CA ILE A 20 40.695 6.523 -1.261 1.00 0.00 C ATOM 292 C ILE A 20 39.282 7.029 -1.068 1.00 0.00 C ATOM 293 O ILE A 20 38.367 6.298 -0.696 1.00 0.00 O ATOM 294 CB ILE A 20 40.991 5.351 -0.292 1.00 0.00 C ATOM 295 CG1 ILE A 20 42.511 5.172 -0.165 1.00 0.00 C ATOM 296 CG2 ILE A 20 40.372 4.051 -0.832 1.00 0.00 C ATOM 297 CD1 ILE A 20 42.825 3.989 0.758 1.00 0.00 C ATOM 0 H ILE A 20 42.126 7.961 -1.792 1.00 0.00 H new ATOM 0 HA ILE A 20 40.867 6.123 -2.260 1.00 0.00 H new ATOM 0 HB ILE A 20 40.559 5.575 0.683 1.00 0.00 H new ATOM 0 HG12 ILE A 20 42.949 5.002 -1.149 1.00 0.00 H new ATOM 0 HG13 ILE A 20 42.961 6.082 0.231 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.586 3.233 -0.144 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.293 4.174 -0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 20 40.798 3.824 -1.809 1.00 0.00 H new ATOM 0 HD11 ILE A 20 43.905 3.870 0.842 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.403 4.176 1.745 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.391 3.079 0.344 1.00 0.00 H new ATOM 309 N GLN A 21 39.181 8.350 -1.259 1.00 0.00 N ATOM 310 CA GLN A 21 37.946 9.101 -1.054 1.00 0.00 C ATOM 311 C GLN A 21 37.880 9.389 0.426 1.00 0.00 C ATOM 312 O GLN A 21 36.818 9.395 1.047 1.00 0.00 O ATOM 313 CB GLN A 21 36.683 8.347 -1.516 1.00 0.00 C ATOM 314 CG GLN A 21 36.880 7.772 -2.933 1.00 0.00 C ATOM 315 CD GLN A 21 35.518 7.501 -3.580 1.00 0.00 C ATOM 316 OE1 GLN A 21 35.001 6.404 -3.498 1.00 0.00 O ATOM 317 NE2 GLN A 21 34.911 8.460 -4.223 1.00 0.00 N ATOM 0 H GLN A 21 39.964 8.929 -1.563 1.00 0.00 H new ATOM 0 HA GLN A 21 37.965 10.008 -1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 21 36.460 7.540 -0.818 1.00 0.00 H new ATOM 0 HB3 GLN A 21 35.827 9.022 -1.508 1.00 0.00 H new ATOM 0 HG2 GLN A 21 37.449 8.473 -3.543 1.00 0.00 H new ATOM 0 HG3 GLN A 21 37.459 6.850 -2.883 1.00 0.00 H new ATOM 0 HE21 GLN A 21 35.344 9.381 -4.293 1.00 0.00 H new ATOM 0 HE22 GLN A 21 34.004 8.289 -4.656 1.00 0.00 H new ATOM 326 N ASN A 22 39.076 9.591 0.979 1.00 0.00 N ATOM 327 CA ASN A 22 39.254 9.842 2.395 1.00 0.00 C ATOM 328 C ASN A 22 38.418 8.875 3.201 1.00 0.00 C ATOM 329 O ASN A 22 37.506 9.254 3.936 1.00 0.00 O ATOM 330 CB ASN A 22 38.959 11.301 2.706 1.00 0.00 C ATOM 331 CG ASN A 22 38.956 11.527 4.222 1.00 0.00 C ATOM 332 OD1 ASN A 22 39.298 10.642 4.980 1.00 0.00 O ATOM 333 ND2 ASN A 22 38.582 12.684 4.694 1.00 0.00 N ATOM 0 H ASN A 22 39.947 9.584 0.449 1.00 0.00 H new ATOM 0 HA ASN A 22 40.291 9.668 2.680 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.708 11.939 2.237 1.00 0.00 H new ATOM 0 HB3 ASN A 22 37.993 11.582 2.287 1.00 0.00 H new ATOM 0 HD21 ASN A 22 38.577 12.846 5.701 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.295 13.426 4.056 1.00 0.00 H new ATOM 340 N HIS A 23 38.769 7.606 3.035 1.00 0.00 N ATOM 341 CA HIS A 23 38.080 6.525 3.729 1.00 0.00 C ATOM 342 C HIS A 23 36.570 6.652 3.559 1.00 0.00 C ATOM 343 O HIS A 23 35.998 6.137 2.598 1.00 0.00 O ATOM 344 CB HIS A 23 38.435 6.550 5.218 1.00 0.00 C ATOM 345 CG HIS A 23 39.893 6.220 5.392 1.00 0.00 C ATOM 346 ND1 HIS A 23 40.398 4.954 5.142 1.00 0.00 N ATOM 347 CD2 HIS A 23 40.964 6.979 5.792 1.00 0.00 C ATOM 348 CE1 HIS A 23 41.721 4.990 5.390 1.00 0.00 C ATOM 349 NE2 HIS A 23 42.118 6.201 5.789 1.00 0.00 N ATOM 0 H HIS A 23 39.527 7.300 2.425 1.00 0.00 H new ATOM 0 HA HIS A 23 38.402 5.578 3.296 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.221 7.533 5.637 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.821 5.831 5.761 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.918 8.022 6.067 1.00 0.00 H new ATOM 0 HE1 HIS A 23 42.381 4.142 5.280 1.00 0.00 H new ATOM 0 HE2 HIS A 23 43.063 6.493 6.038 1.00 0.00 H new ATOM 357 N HIS A 24 35.927 7.340 4.497 1.00 0.00 N ATOM 358 CA HIS A 24 34.482 7.526 4.437 1.00 0.00 C ATOM 359 C HIS A 24 34.094 8.305 3.185 1.00 0.00 C ATOM 360 O HIS A 24 34.804 9.218 2.764 1.00 0.00 O ATOM 361 CB HIS A 24 34.000 8.281 5.678 1.00 0.00 C ATOM 362 CG HIS A 24 32.497 8.350 5.671 1.00 0.00 C ATOM 363 ND1 HIS A 24 31.730 7.663 4.743 1.00 0.00 N ATOM 364 CD2 HIS A 24 31.606 9.022 6.470 1.00 0.00 C ATOM 365 CE1 HIS A 24 30.439 7.933 5.005 1.00 0.00 C ATOM 366 NE2 HIS A 24 30.307 8.757 6.049 1.00 0.00 N ATOM 0 H HIS A 24 36.379 7.775 5.301 1.00 0.00 H new ATOM 0 HA HIS A 24 34.010 6.544 4.402 1.00 0.00 H new ATOM 0 HB2 HIS A 24 34.347 7.778 6.580 1.00 0.00 H new ATOM 0 HB3 HIS A 24 34.421 9.286 5.691 1.00 0.00 H new ATOM 0 HD2 HIS A 24 31.873 9.660 7.300 1.00 0.00 H new ATOM 0 HE1 HIS A 24 29.610 7.533 4.441 1.00 0.00 H new ATOM 0 HE2 HIS A 24 29.440 9.115 6.451 1.00 0.00 H new TER 374 HIS A 24