USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 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 NoAdj-H: A 20 0A1 HN2 : A 20 0A1 N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 0A1 HN2 : A 27 0A1 N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 0A1 HN2 : A 34 0A1 N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 45:sc= 0.3 USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= -0.201 (180deg=-0.758) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= 1.17 (180deg=0.98) USER MOD Single : A 11 ASN : amide:sc= -2.93! C(o=-2.9!,f=-3.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0548 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.182 K(o=-0.18,f=-0.96) USER MOD Single : A 26 LYS NZ :NH3+ 134:sc= -0.0461 (180deg=-0.245) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 11.793 -7.646 1.979 1.00 0.95 C HETATM 2 O ACE A 0 12.348 -6.763 2.632 1.00 0.95 O HETATM 3 CH3 ACE A 0 12.256 -9.075 2.070 1.00 1.17 C HETATM 0 H1 ACE A 0 11.438 -9.700 2.428 1.00 1.17 H new HETATM 0 H2 ACE A 0 12.571 -9.419 1.085 1.00 1.17 H new HETATM 0 H3 ACE A 0 13.095 -9.142 2.763 1.00 1.17 H new ATOM 7 N PRO A 1 10.765 -7.384 1.155 1.00 0.84 N ATOM 8 CA PRO A 1 10.202 -6.039 0.984 1.00 0.69 C ATOM 9 C PRO A 1 9.619 -5.482 2.280 1.00 0.57 C ATOM 10 O PRO A 1 9.459 -6.210 3.265 1.00 0.60 O ATOM 11 CB PRO A 1 9.087 -6.236 -0.052 1.00 0.75 C ATOM 12 CG PRO A 1 8.794 -7.695 -0.058 1.00 0.91 C ATOM 13 CD PRO A 1 10.074 -8.381 0.318 1.00 0.97 C ATOM 0 HA PRO A 1 10.965 -5.323 0.678 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.200 -5.660 0.213 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.405 -5.897 -1.038 1.00 0.75 H new ATOM 0 HG2 PRO A 1 8.001 -7.936 0.650 1.00 0.91 H new ATOM 0 HG3 PRO A 1 8.453 -8.019 -1.041 1.00 0.91 H new ATOM 0 HD2 PRO A 1 9.888 -9.305 0.865 1.00 0.97 H new ATOM 0 HD3 PRO A 1 10.662 -8.644 -0.561 1.00 0.97 H new ATOM 21 N PRO A 2 9.308 -4.176 2.300 1.00 0.51 N ATOM 22 CA PRO A 2 8.636 -3.541 3.438 1.00 0.47 C ATOM 23 C PRO A 2 7.236 -4.097 3.653 1.00 0.42 C ATOM 24 O PRO A 2 6.797 -5.002 2.939 1.00 0.43 O ATOM 25 CB PRO A 2 8.562 -2.063 3.040 1.00 0.50 C ATOM 26 CG PRO A 2 8.732 -2.037 1.562 1.00 0.55 C ATOM 27 CD PRO A 2 9.599 -3.213 1.223 1.00 0.56 C ATOM 0 HA PRO A 2 9.169 -3.714 4.373 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.607 -1.626 3.332 1.00 0.50 H new ATOM 0 HB3 PRO A 2 9.342 -1.484 3.534 1.00 0.50 H new ATOM 0 HG2 PRO A 2 7.768 -2.105 1.057 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.196 -1.105 1.239 1.00 0.55 H new ATOM 0 HD2 PRO A 2 9.356 -3.622 0.242 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.654 -2.941 1.202 1.00 0.56 H new ATOM 35 N THR A 3 6.544 -3.556 4.637 1.00 0.45 N ATOM 36 CA THR A 3 5.185 -3.966 4.930 1.00 0.45 C ATOM 37 C THR A 3 4.268 -3.696 3.739 1.00 0.38 C ATOM 38 O THR A 3 3.847 -2.557 3.518 1.00 0.44 O ATOM 39 CB THR A 3 4.653 -3.233 6.175 1.00 0.57 C ATOM 40 OG1 THR A 3 4.893 -1.822 6.056 1.00 0.63 O ATOM 41 CG2 THR A 3 5.315 -3.756 7.438 1.00 0.70 C ATOM 0 H THR A 3 6.905 -2.826 5.251 1.00 0.45 H new ATOM 0 HA THR A 3 5.195 -5.038 5.129 1.00 0.45 H new ATOM 0 HB THR A 3 3.581 -3.416 6.243 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.652 -1.524 5.154 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.922 -3.222 8.303 1.00 0.70 H new ATOM 0 HG22 THR A 3 5.107 -4.821 7.544 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.392 -3.601 7.375 1.00 0.70 H new ATOM 49 N LYS A 4 3.979 -4.730 2.957 1.00 0.36 N ATOM 50 CA LYS A 4 3.138 -4.566 1.789 1.00 0.32 C ATOM 51 C LYS A 4 1.670 -4.608 2.176 1.00 0.30 C ATOM 52 O LYS A 4 1.269 -5.391 3.039 1.00 0.37 O ATOM 53 CB LYS A 4 3.444 -5.610 0.709 1.00 0.40 C ATOM 54 CG LYS A 4 3.453 -7.053 1.180 1.00 0.54 C ATOM 55 CD LYS A 4 4.872 -7.564 1.372 1.00 0.91 C ATOM 56 CE LYS A 4 4.902 -9.072 1.550 1.00 1.42 C ATOM 57 NZ LYS A 4 4.276 -9.783 0.400 1.00 1.96 N ATOM 0 H LYS A 4 4.314 -5.681 3.113 1.00 0.36 H new ATOM 0 HA LYS A 4 3.360 -3.587 1.364 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.707 -5.510 -0.087 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.417 -5.382 0.273 1.00 0.40 H new ATOM 0 HG2 LYS A 4 2.905 -7.135 2.119 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.935 -7.678 0.453 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.479 -7.286 0.511 1.00 0.91 H new ATOM 0 HD3 LYS A 4 5.317 -7.085 2.244 1.00 0.91 H new ATOM 0 HE2 LYS A 4 5.934 -9.403 1.662 1.00 1.42 H new ATOM 0 HE3 LYS A 4 4.380 -9.339 2.469 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.655 -10.750 0.341 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 3.246 -9.823 0.536 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.490 -9.273 -0.481 1.00 1.96 H new ATOM 71 N PRO A 5 0.848 -3.757 1.550 1.00 0.29 N ATOM 72 CA PRO A 5 -0.562 -3.638 1.879 1.00 0.33 C ATOM 73 C PRO A 5 -1.422 -4.644 1.118 1.00 0.33 C ATOM 74 O PRO A 5 -1.043 -5.113 0.039 1.00 0.42 O ATOM 75 CB PRO A 5 -0.902 -2.204 1.453 1.00 0.38 C ATOM 76 CG PRO A 5 0.279 -1.683 0.684 1.00 0.44 C ATOM 77 CD PRO A 5 1.213 -2.836 0.466 1.00 0.36 C ATOM 0 HA PRO A 5 -0.757 -3.842 2.932 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.801 -2.188 0.837 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.101 -1.580 2.324 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.039 -1.261 -0.269 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.776 -0.885 1.236 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.074 -3.290 -0.515 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.257 -2.529 0.530 1.00 0.36 H new ATOM 85 N THR A 6 -2.572 -4.975 1.687 1.00 0.41 N ATOM 86 CA THR A 6 -3.496 -5.904 1.061 1.00 0.48 C ATOM 87 C THR A 6 -4.133 -5.267 -0.173 1.00 0.36 C ATOM 88 O THR A 6 -4.340 -4.054 -0.224 1.00 0.34 O ATOM 89 CB THR A 6 -4.588 -6.363 2.055 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.397 -7.388 1.467 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.469 -5.198 2.488 1.00 0.74 C ATOM 0 H THR A 6 -2.887 -4.611 2.586 1.00 0.41 H new ATOM 0 HA THR A 6 -2.932 -6.784 0.753 1.00 0.48 H new ATOM 0 HB THR A 6 -4.086 -6.760 2.938 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.083 -7.671 2.107 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.226 -5.554 3.186 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.856 -4.439 2.974 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.956 -4.766 1.614 1.00 0.74 H new ATOM 99 N LYS A 7 -4.430 -6.084 -1.169 1.00 0.36 N ATOM 100 CA LYS A 7 -4.934 -5.580 -2.437 1.00 0.30 C ATOM 101 C LYS A 7 -6.455 -5.461 -2.402 1.00 0.28 C ATOM 102 O LYS A 7 -7.149 -6.391 -1.992 1.00 0.37 O ATOM 103 CB LYS A 7 -4.496 -6.496 -3.583 1.00 0.38 C ATOM 104 CG LYS A 7 -3.004 -6.802 -3.578 1.00 0.52 C ATOM 105 CD LYS A 7 -2.167 -5.530 -3.544 1.00 0.64 C ATOM 106 CE LYS A 7 -0.676 -5.833 -3.482 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.307 -6.567 -2.241 1.00 1.68 N ATOM 0 H LYS A 7 -4.331 -7.098 -1.125 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.517 -4.587 -2.604 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -5.051 -7.432 -3.522 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.760 -6.030 -4.532 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.762 -7.420 -2.713 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.749 -7.382 -4.465 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.379 -4.932 -4.430 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.452 -4.931 -2.679 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.390 -6.425 -4.352 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.114 -4.900 -3.532 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.728 -6.575 -2.137 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.734 -6.095 -1.418 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.657 -7.545 -2.299 1.00 1.68 H new ATOM 121 N PRO A 8 -6.990 -4.303 -2.816 1.00 0.30 N ATOM 122 CA PRO A 8 -8.433 -4.049 -2.800 1.00 0.36 C ATOM 123 C PRO A 8 -9.196 -4.871 -3.833 1.00 0.28 C ATOM 124 O PRO A 8 -9.254 -4.516 -5.012 1.00 0.35 O ATOM 125 CB PRO A 8 -8.535 -2.554 -3.115 1.00 0.55 C ATOM 126 CG PRO A 8 -7.288 -2.223 -3.852 1.00 0.73 C ATOM 127 CD PRO A 8 -6.227 -3.147 -3.325 1.00 0.37 C ATOM 0 HA PRO A 8 -8.879 -4.331 -1.846 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.417 -2.338 -3.718 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.621 -1.965 -2.202 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.423 -2.359 -4.925 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -7.009 -1.181 -3.695 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.528 -3.442 -4.108 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.641 -2.675 -2.536 1.00 0.37 H new ATOM 135 N GLY A 9 -9.756 -5.989 -3.391 1.00 0.31 N ATOM 136 CA GLY A 9 -10.605 -6.776 -4.261 1.00 0.37 C ATOM 137 C GLY A 9 -12.063 -6.522 -3.978 1.00 0.47 C ATOM 138 O GLY A 9 -12.748 -5.849 -4.744 1.00 0.51 O ATOM 0 H GLY A 9 -9.638 -6.363 -2.450 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.387 -6.535 -5.301 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.385 -7.835 -4.127 1.00 0.37 H new ATOM 142 N ASP A 10 -12.519 -7.034 -2.850 1.00 0.62 N ATOM 143 CA ASP A 10 -13.877 -6.801 -2.383 1.00 0.82 C ATOM 144 C ASP A 10 -13.874 -5.712 -1.321 1.00 0.85 C ATOM 145 O ASP A 10 -14.905 -5.371 -0.746 1.00 1.09 O ATOM 146 CB ASP A 10 -14.459 -8.088 -1.804 1.00 1.05 C ATOM 147 CG ASP A 10 -13.700 -8.579 -0.589 1.00 1.81 C ATOM 148 OD1 ASP A 10 -12.646 -9.227 -0.765 1.00 2.41 O ATOM 149 OD2 ASP A 10 -14.149 -8.323 0.549 1.00 2.32 O ATOM 0 H ASP A 10 -11.961 -7.622 -2.231 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.493 -6.482 -3.224 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -15.501 -7.920 -1.533 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -14.450 -8.863 -2.570 1.00 1.05 H new ATOM 154 N ASN A 11 -12.693 -5.176 -1.079 1.00 0.71 N ATOM 155 CA ASN A 11 -12.491 -4.135 -0.084 1.00 0.81 C ATOM 156 C ASN A 11 -12.094 -2.839 -0.772 1.00 0.62 C ATOM 157 O ASN A 11 -11.502 -1.949 -0.164 1.00 0.71 O ATOM 158 CB ASN A 11 -11.409 -4.564 0.903 1.00 1.00 C ATOM 159 CG ASN A 11 -10.054 -4.744 0.242 1.00 1.72 C ATOM 160 OD1 ASN A 11 -9.772 -5.792 -0.339 1.00 2.31 O ATOM 161 ND2 ASN A 11 -9.208 -3.730 0.326 1.00 2.49 N ATOM 0 H ASN A 11 -11.841 -5.450 -1.568 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.420 -3.974 0.464 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.327 -3.818 1.694 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.705 -5.500 1.377 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -8.284 -3.800 -0.100 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -9.480 -2.878 0.817 1.00 2.49 H new ATOM 168 N ALA A 12 -12.431 -2.752 -2.051 1.00 0.42 N ATOM 169 CA ALA A 12 -12.046 -1.623 -2.888 1.00 0.31 C ATOM 170 C ALA A 12 -12.913 -0.392 -2.619 1.00 0.32 C ATOM 171 O ALA A 12 -12.916 0.562 -3.397 1.00 0.40 O ATOM 172 CB ALA A 12 -12.121 -2.025 -4.351 1.00 0.32 C ATOM 0 H ALA A 12 -12.979 -3.461 -2.538 1.00 0.42 H new ATOM 0 HA ALA A 12 -11.020 -1.350 -2.640 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.833 -1.180 -4.976 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.444 -2.859 -4.534 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -13.140 -2.325 -4.594 1.00 0.32 H new ATOM 178 N THR A 13 -13.648 -0.430 -1.517 1.00 0.36 N ATOM 179 CA THR A 13 -14.392 0.719 -1.042 1.00 0.43 C ATOM 180 C THR A 13 -13.451 1.881 -0.746 1.00 0.33 C ATOM 181 O THR A 13 -12.356 1.670 -0.223 1.00 0.24 O ATOM 182 CB THR A 13 -15.175 0.354 0.225 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.423 -0.593 0.996 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.527 -0.229 -0.125 1.00 0.74 C ATOM 0 H THR A 13 -13.743 -1.259 -0.930 1.00 0.36 H new ATOM 0 HA THR A 13 -15.091 1.022 -1.822 1.00 0.43 H new ATOM 0 HB THR A 13 -15.334 1.261 0.809 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.922 -0.825 1.807 1.00 0.59 H new ATOM 0 HG21 THR A 13 -17.063 -0.480 0.790 1.00 0.74 H new ATOM 0 HG22 THR A 13 -17.102 0.502 -0.694 1.00 0.74 H new ATOM 0 HG23 THR A 13 -16.391 -1.129 -0.724 1.00 0.74 H new ATOM 192 N PRO A 14 -13.868 3.119 -1.064 1.00 0.40 N ATOM 193 CA PRO A 14 -13.016 4.311 -0.933 1.00 0.38 C ATOM 194 C PRO A 14 -12.360 4.430 0.439 1.00 0.30 C ATOM 195 O PRO A 14 -11.235 4.914 0.554 1.00 0.32 O ATOM 196 CB PRO A 14 -13.991 5.466 -1.157 1.00 0.52 C ATOM 197 CG PRO A 14 -15.079 4.894 -1.994 1.00 0.68 C ATOM 198 CD PRO A 14 -15.210 3.457 -1.580 1.00 0.56 C ATOM 0 HA PRO A 14 -12.183 4.286 -1.635 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.378 5.845 -0.211 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -13.504 6.302 -1.660 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.014 5.431 -1.838 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -14.838 4.974 -3.054 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -15.977 3.328 -0.816 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.488 2.821 -2.421 1.00 0.56 H new ATOM 206 N GLU A 15 -13.052 3.960 1.470 1.00 0.34 N ATOM 207 CA GLU A 15 -12.553 4.064 2.832 1.00 0.38 C ATOM 208 C GLU A 15 -11.245 3.294 3.005 1.00 0.32 C ATOM 209 O GLU A 15 -10.273 3.818 3.559 1.00 0.39 O ATOM 210 CB GLU A 15 -13.595 3.552 3.816 1.00 0.53 C ATOM 211 CG GLU A 15 -14.903 4.314 3.753 1.00 0.69 C ATOM 212 CD GLU A 15 -14.706 5.814 3.815 1.00 1.65 C ATOM 213 OE1 GLU A 15 -14.492 6.346 4.924 1.00 1.97 O ATOM 214 OE2 GLU A 15 -14.772 6.467 2.754 1.00 2.44 O ATOM 0 H GLU A 15 -13.960 3.503 1.387 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.355 5.116 3.036 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.787 2.498 3.616 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.193 3.617 4.827 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.425 4.058 2.831 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.542 4.001 4.579 1.00 0.69 H new ATOM 221 N LYS A 16 -11.216 2.059 2.526 1.00 0.27 N ATOM 222 CA LYS A 16 -10.029 1.229 2.657 1.00 0.26 C ATOM 223 C LYS A 16 -9.117 1.417 1.450 1.00 0.19 C ATOM 224 O LYS A 16 -7.903 1.272 1.545 1.00 0.25 O ATOM 225 CB LYS A 16 -10.416 -0.242 2.806 1.00 0.30 C ATOM 226 CG LYS A 16 -9.301 -1.107 3.376 1.00 0.44 C ATOM 227 CD LYS A 16 -9.768 -2.526 3.647 1.00 1.16 C ATOM 228 CE LYS A 16 -8.706 -3.328 4.379 1.00 1.17 C ATOM 229 NZ LYS A 16 -9.188 -4.686 4.741 1.00 1.80 N ATOM 0 H LYS A 16 -11.997 1.612 2.046 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.490 1.536 3.554 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.290 -0.316 3.453 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.707 -0.634 1.831 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.464 -1.127 2.678 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -8.934 -0.663 4.301 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.682 -2.503 4.240 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -10.012 -3.017 2.705 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -7.819 -3.413 3.752 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -8.408 -2.796 5.282 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -8.434 -5.201 5.239 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -10.019 -4.606 5.361 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -9.449 -5.204 3.877 1.00 1.80 H new ATOM 243 N LEU A 17 -9.720 1.747 0.318 1.00 0.14 N ATOM 244 CA LEU A 17 -8.982 1.993 -0.912 1.00 0.13 C ATOM 245 C LEU A 17 -8.036 3.183 -0.751 1.00 0.15 C ATOM 246 O LEU A 17 -6.871 3.113 -1.136 1.00 0.19 O ATOM 247 CB LEU A 17 -9.964 2.240 -2.057 1.00 0.18 C ATOM 248 CG LEU A 17 -9.352 2.509 -3.431 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.565 1.305 -3.923 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.447 2.870 -4.417 1.00 0.36 C ATOM 0 H LEU A 17 -10.730 1.852 0.226 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.378 1.115 -1.141 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.619 1.372 -2.139 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.593 3.090 -1.791 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.659 3.346 -3.346 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -8.140 1.524 -4.903 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.762 1.084 -3.220 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -9.228 0.443 -3.999 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -10.007 3.061 -5.396 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -11.155 2.045 -4.493 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.967 3.764 -4.072 1.00 0.36 H new ATOM 262 N ALA A 18 -8.537 4.269 -0.172 1.00 0.16 N ATOM 263 CA ALA A 18 -7.709 5.445 0.078 1.00 0.21 C ATOM 264 C ALA A 18 -6.683 5.158 1.167 1.00 0.20 C ATOM 265 O ALA A 18 -5.595 5.730 1.177 1.00 0.23 O ATOM 266 CB ALA A 18 -8.572 6.637 0.458 1.00 0.27 C ATOM 0 H ALA A 18 -9.506 4.360 0.132 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.175 5.688 -0.841 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -7.936 7.503 0.640 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.264 6.859 -0.355 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.136 6.405 1.361 1.00 0.27 H new ATOM 272 N LYS A 19 -7.032 4.263 2.083 1.00 0.19 N ATOM 273 CA LYS A 19 -6.099 3.830 3.113 1.00 0.22 C ATOM 274 C LYS A 19 -4.987 3.005 2.473 1.00 0.22 C ATOM 275 O LYS A 19 -3.828 3.095 2.864 1.00 0.27 O ATOM 276 CB LYS A 19 -6.830 3.027 4.193 1.00 0.29 C ATOM 277 CG LYS A 19 -5.940 2.587 5.347 1.00 0.43 C ATOM 278 CD LYS A 19 -6.756 2.049 6.516 1.00 1.34 C ATOM 279 CE LYS A 19 -7.577 0.829 6.128 1.00 1.73 C ATOM 280 NZ LYS A 19 -8.493 0.403 7.223 1.00 2.54 N ATOM 0 H LYS A 19 -7.952 3.825 2.133 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.656 4.703 3.593 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.648 3.630 4.588 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.276 2.144 3.735 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.249 1.818 5.001 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.336 3.430 5.682 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -6.086 1.789 7.336 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.421 2.831 6.884 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -8.159 1.053 5.234 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -6.908 0.007 5.875 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -9.034 -0.431 6.918 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -7.936 0.164 8.068 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -9.149 1.178 7.448 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.359 2.220 1.470 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.406 1.464 0.671 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.162 0.573 -0.320 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.281 -0.169 -1.300 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.399 0.043 -2.667 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.605 -0.636 -3.564 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.669 -1.549 -3.103 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.858 -2.250 -3.989 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.356 -2.148 -5.333 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.535 -1.769 -1.748 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.341 -1.083 -0.859 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.467 2.412 -0.069 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.254 2.214 -0.080 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.364 -2.561 -5.380 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.379 -1.101 -5.634 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.704 -2.705 -6.006 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.751 -0.153 0.241 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.865 1.190 -0.879 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.360 2.103 1.316 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.796 -2.481 -1.380 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.712 -0.456 -4.634 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.234 -1.266 0.210 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -5.133 0.759 -3.037 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.806 0.834 1.328 1.00 0.22 H new ATOM 318 N GLN A 21 -4.036 3.453 -0.665 1.00 0.21 N ATOM 319 CA GLN A 21 -3.252 4.453 -1.383 1.00 0.26 C ATOM 320 C GLN A 21 -2.290 5.162 -0.438 1.00 0.29 C ATOM 321 O GLN A 21 -1.133 5.417 -0.780 1.00 0.34 O ATOM 322 CB GLN A 21 -4.175 5.478 -2.046 1.00 0.27 C ATOM 323 CG GLN A 21 -5.140 4.873 -3.051 1.00 0.30 C ATOM 324 CD GLN A 21 -4.447 4.051 -4.122 1.00 1.32 C ATOM 325 OE1 GLN A 21 -3.303 4.319 -4.496 1.00 1.99 O ATOM 326 NE2 GLN A 21 -5.140 3.047 -4.632 1.00 1.78 N ATOM 0 H GLN A 21 -5.041 3.628 -0.666 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.675 3.942 -2.154 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.745 5.993 -1.273 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.566 6.230 -2.548 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.856 4.242 -2.524 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.709 5.672 -3.526 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -6.084 2.857 -4.296 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -4.730 2.463 -5.361 1.00 1.78 H new ATOM 335 N ALA A 22 -2.777 5.470 0.754 1.00 0.27 N ATOM 336 CA ALA A 22 -1.965 6.127 1.768 1.00 0.33 C ATOM 337 C ALA A 22 -0.920 5.174 2.337 1.00 0.31 C ATOM 338 O ALA A 22 0.164 5.594 2.745 1.00 0.34 O ATOM 339 CB ALA A 22 -2.850 6.659 2.879 1.00 0.38 C ATOM 0 H ALA A 22 -3.735 5.275 1.044 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.442 6.960 1.298 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.233 7.149 3.633 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.559 7.378 2.467 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.395 5.834 3.337 1.00 0.38 H new ATOM 345 N ASP A 23 -1.252 3.893 2.371 1.00 0.28 N ATOM 346 CA ASP A 23 -0.321 2.881 2.849 1.00 0.28 C ATOM 347 C ASP A 23 0.755 2.641 1.800 1.00 0.24 C ATOM 348 O ASP A 23 1.898 2.343 2.126 1.00 0.24 O ATOM 349 CB ASP A 23 -1.052 1.578 3.170 1.00 0.30 C ATOM 350 CG ASP A 23 -0.213 0.635 4.010 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.445 0.542 5.229 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.694 -0.023 3.452 1.00 0.55 O ATOM 0 H ASP A 23 -2.157 3.529 2.074 1.00 0.28 H new ATOM 0 HA ASP A 23 0.146 3.239 3.767 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.978 1.805 3.699 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.330 1.082 2.240 1.00 0.30 H new ATOM 357 N LEU A 24 0.382 2.795 0.534 1.00 0.24 N ATOM 358 CA LEU A 24 1.342 2.721 -0.560 1.00 0.22 C ATOM 359 C LEU A 24 2.371 3.833 -0.441 1.00 0.23 C ATOM 360 O LEU A 24 3.525 3.662 -0.828 1.00 0.22 O ATOM 361 CB LEU A 24 0.643 2.808 -1.915 1.00 0.26 C ATOM 362 CG LEU A 24 -0.155 1.571 -2.319 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.828 1.795 -3.659 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.750 0.348 -2.381 1.00 0.27 C ATOM 0 H LEU A 24 -0.579 2.972 0.241 1.00 0.24 H new ATOM 0 HA LEU A 24 1.846 1.757 -0.493 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -0.029 3.666 -1.904 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.394 3.001 -2.681 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.923 1.394 -1.566 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.394 0.905 -3.935 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.504 2.647 -3.589 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.071 1.994 -4.418 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.164 -0.524 -2.671 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.538 0.515 -3.115 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.197 0.176 -1.402 1.00 0.27 H new ATOM 376 N ALA A 25 1.946 4.967 0.108 1.00 0.26 N ATOM 377 CA ALA A 25 2.842 6.091 0.340 1.00 0.30 C ATOM 378 C ALA A 25 3.903 5.727 1.368 1.00 0.28 C ATOM 379 O ALA A 25 4.970 6.336 1.424 1.00 0.33 O ATOM 380 CB ALA A 25 2.056 7.314 0.787 1.00 0.37 C ATOM 0 H ALA A 25 0.983 5.130 0.401 1.00 0.26 H new ATOM 0 HA ALA A 25 3.345 6.331 -0.597 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.741 8.145 0.956 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.338 7.587 0.014 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.525 7.087 1.712 1.00 0.37 H new ATOM 386 N LYS A 26 3.588 4.734 2.183 1.00 0.26 N ATOM 387 CA LYS A 26 4.526 4.194 3.153 1.00 0.28 C ATOM 388 C LYS A 26 5.311 3.046 2.529 1.00 0.22 C ATOM 389 O LYS A 26 6.530 2.952 2.676 1.00 0.22 O ATOM 390 CB LYS A 26 3.776 3.689 4.385 1.00 0.38 C ATOM 391 CG LYS A 26 2.943 4.752 5.080 1.00 0.49 C ATOM 392 CD LYS A 26 2.128 4.157 6.215 1.00 1.26 C ATOM 393 CE LYS A 26 1.296 5.212 6.920 1.00 1.78 C ATOM 394 NZ LYS A 26 0.346 5.886 5.996 1.00 2.48 N ATOM 0 H LYS A 26 2.675 4.280 2.191 1.00 0.26 H new ATOM 0 HA LYS A 26 5.215 4.984 3.453 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.124 2.867 4.089 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.497 3.284 5.096 1.00 0.38 H new ATOM 0 HG2 LYS A 26 3.596 5.533 5.469 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.276 5.224 4.359 1.00 0.49 H new ATOM 0 HD2 LYS A 26 1.473 3.378 5.824 1.00 1.26 H new ATOM 0 HD3 LYS A 26 2.796 3.681 6.932 1.00 1.26 H new ATOM 0 HE2 LYS A 26 0.741 4.749 7.736 1.00 1.78 H new ATOM 0 HE3 LYS A 26 1.957 5.956 7.366 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 -0.591 5.944 6.443 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 0.688 6.845 5.785 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 0.275 5.341 5.113 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.590 2.186 1.817 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.178 1.014 1.187 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.094 0.169 0.508 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.635 -1.071 -0.164 1.00 0.22 C HETATM 412 CD1 0A1 A 27 5.175 -2.101 0.590 1.00 1.04 C HETATM 413 CE1 0A1 A 27 5.681 -3.238 -0.010 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.654 -3.358 -1.379 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.159 -4.511 -1.967 1.00 0.42 O HETATM 416 CM 0A1 A 27 6.092 -4.421 -3.394 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.121 -2.339 -2.151 1.00 1.02 C HETATM 418 CD2 0A1 A 27 4.620 -1.208 -1.545 1.00 1.06 C HETATM 419 C 0A1 A 27 6.236 1.408 0.168 1.00 0.15 C HETATM 420 O 0A1 A 27 7.394 1.028 0.296 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 5.054 -4.294 -3.702 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 6.678 -3.567 -3.733 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 6.492 -5.334 -3.835 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.353 -0.123 1.252 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.578 0.780 -0.233 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.584 2.343 1.763 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 5.098 -2.432 -3.237 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 6.100 -4.038 0.601 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 4.206 -0.409 -2.159 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 5.201 -2.012 1.676 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.656 0.424 1.969 1.00 0.19 H new ATOM 432 N GLN A 28 5.834 2.182 -0.835 1.00 0.15 N ATOM 433 CA GLN A 28 6.741 2.590 -1.902 1.00 0.22 C ATOM 434 C GLN A 28 7.863 3.466 -1.360 1.00 0.27 C ATOM 435 O GLN A 28 8.937 3.556 -1.955 1.00 0.36 O ATOM 436 CB GLN A 28 5.975 3.320 -3.007 1.00 0.27 C ATOM 437 CG GLN A 28 5.055 2.407 -3.804 1.00 0.37 C ATOM 438 CD GLN A 28 4.271 3.146 -4.868 1.00 0.45 C ATOM 439 OE1 GLN A 28 4.716 4.167 -5.391 1.00 0.72 O ATOM 440 NE2 GLN A 28 3.105 2.622 -5.212 1.00 0.38 N ATOM 0 H GLN A 28 4.884 2.540 -0.931 1.00 0.15 H new ATOM 0 HA GLN A 28 7.190 1.692 -2.326 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.385 4.121 -2.562 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.688 3.788 -3.686 1.00 0.27 H new ATOM 0 HG2 GLN A 28 5.648 1.623 -4.275 1.00 0.37 H new ATOM 0 HG3 GLN A 28 4.360 1.915 -3.123 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.772 1.774 -4.754 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.540 3.066 -5.935 1.00 0.38 H new ATOM 449 N LYS A 29 7.607 4.097 -0.222 1.00 0.26 N ATOM 450 CA LYS A 29 8.601 4.895 0.464 1.00 0.36 C ATOM 451 C LYS A 29 9.768 4.021 0.919 1.00 0.43 C ATOM 452 O LYS A 29 10.908 4.218 0.500 1.00 0.55 O ATOM 453 CB LYS A 29 7.951 5.578 1.663 1.00 0.38 C ATOM 454 CG LYS A 29 8.922 6.329 2.542 1.00 0.53 C ATOM 455 CD LYS A 29 8.242 6.840 3.799 1.00 0.84 C ATOM 456 CE LYS A 29 9.213 7.582 4.699 1.00 1.50 C ATOM 457 NZ LYS A 29 8.577 7.976 5.982 1.00 2.36 N ATOM 0 H LYS A 29 6.702 4.067 0.248 1.00 0.26 H new ATOM 0 HA LYS A 29 8.991 5.651 -0.218 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.190 6.271 1.305 1.00 0.38 H new ATOM 0 HB3 LYS A 29 7.440 4.826 2.264 1.00 0.38 H new ATOM 0 HG2 LYS A 29 9.751 5.675 2.814 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.345 7.167 1.988 1.00 0.53 H new ATOM 0 HD2 LYS A 29 7.421 7.502 3.525 1.00 0.84 H new ATOM 0 HD3 LYS A 29 7.808 6.002 4.344 1.00 0.84 H new ATOM 0 HE2 LYS A 29 10.079 6.951 4.900 1.00 1.50 H new ATOM 0 HE3 LYS A 29 9.579 8.471 4.186 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 9.269 8.481 6.572 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 7.766 8.598 5.791 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 8.250 7.125 6.483 1.00 2.36 H new ATOM 471 N ASP A 30 9.472 3.047 1.772 1.00 0.41 N ATOM 472 CA ASP A 30 10.491 2.130 2.273 1.00 0.52 C ATOM 473 C ASP A 30 11.015 1.254 1.139 1.00 0.49 C ATOM 474 O ASP A 30 12.190 0.880 1.111 1.00 0.61 O ATOM 475 CB ASP A 30 9.920 1.262 3.397 1.00 0.57 C ATOM 476 CG ASP A 30 10.995 0.498 4.145 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.271 -0.662 3.770 1.00 0.75 O ATOM 478 OD2 ASP A 30 11.569 1.045 5.109 1.00 0.94 O ATOM 0 H ASP A 30 8.534 2.871 2.132 1.00 0.41 H new ATOM 0 HA ASP A 30 11.319 2.714 2.674 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.374 1.894 4.098 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.203 0.557 2.978 1.00 0.57 H new ATOM 483 N LEU A 31 10.134 0.958 0.190 1.00 0.37 N ATOM 484 CA LEU A 31 10.468 0.140 -0.971 1.00 0.41 C ATOM 485 C LEU A 31 11.574 0.794 -1.793 1.00 0.58 C ATOM 486 O LEU A 31 12.388 0.111 -2.414 1.00 0.65 O ATOM 487 CB LEU A 31 9.223 -0.041 -1.840 1.00 0.39 C ATOM 488 CG LEU A 31 9.333 -1.051 -2.982 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.283 -2.474 -2.451 1.00 1.16 C ATOM 490 CD2 LEU A 31 8.221 -0.816 -3.990 1.00 1.33 C ATOM 0 H LEU A 31 9.166 1.279 0.204 1.00 0.37 H new ATOM 0 HA LEU A 31 10.822 -0.831 -0.624 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.397 -0.342 -1.196 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.959 0.928 -2.265 1.00 0.39 H new ATOM 0 HG LEU A 31 10.293 -0.912 -3.479 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.363 -3.175 -3.282 1.00 1.16 H new ATOM 0 HD12 LEU A 31 10.111 -2.634 -1.760 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.339 -2.635 -1.930 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.306 -1.540 -4.801 1.00 1.33 H new ATOM 0 HD22 LEU A 31 7.255 -0.933 -3.499 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.303 0.193 -4.394 1.00 1.33 H new ATOM 502 N ALA A 32 11.596 2.119 -1.782 1.00 0.66 N ATOM 503 CA ALA A 32 12.608 2.887 -2.500 1.00 0.86 C ATOM 504 C ALA A 32 14.009 2.611 -1.957 1.00 0.94 C ATOM 505 O ALA A 32 14.997 2.705 -2.686 1.00 1.08 O ATOM 506 CB ALA A 32 12.296 4.373 -2.420 1.00 0.96 C ATOM 0 H ALA A 32 10.918 2.691 -1.279 1.00 0.66 H new ATOM 0 HA ALA A 32 12.587 2.574 -3.544 1.00 0.86 H new ATOM 0 HB1 ALA A 32 13.059 4.934 -2.960 1.00 0.96 H new ATOM 0 HB2 ALA A 32 11.320 4.564 -2.867 1.00 0.96 H new ATOM 0 HB3 ALA A 32 12.285 4.687 -1.376 1.00 0.96 H new ATOM 512 N ASP A 33 14.091 2.273 -0.676 1.00 0.91 N ATOM 513 CA ASP A 33 15.370 1.934 -0.059 1.00 1.06 C ATOM 514 C ASP A 33 15.668 0.457 -0.267 1.00 1.02 C ATOM 515 O ASP A 33 16.826 0.033 -0.293 1.00 1.18 O ATOM 516 CB ASP A 33 15.351 2.256 1.438 1.00 1.12 C ATOM 517 CG ASP A 33 16.692 2.008 2.104 1.00 1.31 C ATOM 518 OD1 ASP A 33 17.536 2.930 2.103 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.913 0.897 2.632 1.00 1.38 O ATOM 0 H ASP A 33 13.291 2.226 -0.045 1.00 0.91 H new ATOM 0 HA ASP A 33 16.151 2.530 -0.531 1.00 1.06 H new ATOM 0 HB2 ASP A 33 15.067 3.299 1.578 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.589 1.649 1.927 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.607 -0.318 -0.429 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.722 -1.751 -0.639 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.355 -2.409 -0.471 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.364 -3.903 -0.695 1.00 0.70 C HETATM 528 CD1 0A1 A 34 14.107 -4.743 0.123 1.00 1.27 C HETATM 529 CE1 0A1 A 34 14.120 -6.105 -0.079 1.00 1.35 C HETATM 530 CZ 0A1 A 34 13.382 -6.657 -1.104 1.00 0.94 C HETATM 531 OH 0A1 A 34 13.408 -8.036 -1.284 1.00 1.11 O HETATM 532 CM 0A1 A 34 12.742 -8.420 -2.496 1.00 1.53 C HETATM 533 CE2 0A1 A 34 12.633 -5.838 -1.934 1.00 1.52 C HETATM 534 CD2 0A1 A 34 12.627 -4.474 -1.724 1.00 1.45 C HETATM 535 C 0A1 A 34 15.291 -2.052 -2.021 1.00 0.88 C HETATM 536 O 0A1 A 34 16.195 -2.874 -2.168 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 11.702 -8.097 -2.458 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 13.236 -7.952 -3.347 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 12.781 -9.504 -2.605 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 12.985 -2.204 0.534 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.654 -1.951 -1.169 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.701 0.094 -0.206 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 12.051 -6.269 -2.749 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 14.714 -6.747 0.572 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 12.034 -3.834 -2.377 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 14.690 -4.317 0.939 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.407 -2.159 0.104 1.00 0.82 H new HETATM 548 N NH2 A 35 14.764 -1.379 -3.032 1.00 1.14 N TER 551 NH2 A 35