USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 THR OG1 : rot -125:sc= 1.52 USER MOD Set 1.2: A 34 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 9 ASN : amide:sc= 1.08 K(o=2.3,f=-4.5) USER MOD Set 2.2: A 14 LYS NZ :NH3+ -179:sc= 1.18 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 36:sc= 0.169 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= 1.17 (180deg=-0.599) USER MOD Single : A 12 THR OG1 : rot 6:sc= 0.225 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 16:sc= 0.448 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.72 K(o=0.72,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.0155 K(o=-0.016,f=-1.3!) USER MOD Single : A 38 ASN : amide:sc= -0.324 K(o=-0.32,f=-1.5!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 126:sc= 1.14 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 3 -11.169 -1.017 3.824 1.00 0.00 N ATOM 26 CA THR A 3 -10.019 -0.687 4.653 1.00 0.00 C ATOM 27 C THR A 3 -8.791 -1.188 3.900 1.00 0.00 C ATOM 28 O THR A 3 -8.523 -2.389 3.898 1.00 0.00 O ATOM 29 CB THR A 3 -10.188 -1.321 6.044 1.00 0.00 C ATOM 30 OG1 THR A 3 -11.429 -0.924 6.600 1.00 0.00 O ATOM 31 CG2 THR A 3 -9.085 -0.888 7.007 1.00 0.00 C ATOM 0 HA THR A 3 -9.914 0.384 4.829 1.00 0.00 H new ATOM 0 HB THR A 3 -10.140 -2.402 5.913 1.00 0.00 H new ATOM 0 HG1 THR A 3 -12.101 -0.863 5.889 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.243 -1.359 7.977 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.116 -1.191 6.610 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.107 0.196 7.122 1.00 0.00 H new ATOM 39 N TYR A 4 -8.032 -0.282 3.285 1.00 0.00 N ATOM 40 CA TYR A 4 -6.857 -0.646 2.511 1.00 0.00 C ATOM 41 C TYR A 4 -5.615 -0.545 3.384 1.00 0.00 C ATOM 42 O TYR A 4 -5.056 0.538 3.604 1.00 0.00 O ATOM 43 CB TYR A 4 -6.746 0.247 1.272 1.00 0.00 C ATOM 44 CG TYR A 4 -7.756 -0.073 0.192 1.00 0.00 C ATOM 45 CD1 TYR A 4 -7.449 -1.038 -0.786 1.00 0.00 C ATOM 46 CD2 TYR A 4 -9.009 0.572 0.174 1.00 0.00 C ATOM 47 CE1 TYR A 4 -8.379 -1.350 -1.790 1.00 0.00 C ATOM 48 CE2 TYR A 4 -9.952 0.252 -0.816 1.00 0.00 C ATOM 49 CZ TYR A 4 -9.635 -0.705 -1.803 1.00 0.00 C ATOM 50 OH TYR A 4 -10.561 -1.038 -2.738 1.00 0.00 O ATOM 0 H TYR A 4 -8.218 0.721 3.312 1.00 0.00 H new ATOM 0 HA TYR A 4 -6.949 -1.677 2.170 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.869 1.287 1.574 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.743 0.152 0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.493 -1.541 -0.764 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -9.244 1.314 0.923 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.135 -2.079 -2.548 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.917 0.737 -0.822 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.369 -0.500 -2.604 1.00 0.00 H new ATOM 60 N LYS A 5 -5.230 -1.708 3.905 1.00 0.00 N ATOM 61 CA LYS A 5 -4.069 -1.917 4.750 1.00 0.00 C ATOM 62 C LYS A 5 -2.874 -1.972 3.806 1.00 0.00 C ATOM 63 O LYS A 5 -2.803 -2.887 2.986 1.00 0.00 O ATOM 64 CB LYS A 5 -4.282 -3.213 5.532 1.00 0.00 C ATOM 65 CG LYS A 5 -3.172 -3.480 6.547 1.00 0.00 C ATOM 66 CD LYS A 5 -3.491 -4.786 7.274 1.00 0.00 C ATOM 67 CE LYS A 5 -2.515 -4.967 8.429 1.00 0.00 C ATOM 68 NZ LYS A 5 -2.774 -6.217 9.165 1.00 0.00 N ATOM 0 H LYS A 5 -5.749 -2.570 3.737 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.904 -1.129 5.485 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.239 -3.166 6.051 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.339 -4.048 4.834 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.207 -3.551 6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.102 -2.657 7.258 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.515 -4.768 7.647 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.418 -5.627 6.585 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.494 -4.974 8.046 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.595 -4.120 9.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.092 -6.309 9.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.740 -6.199 9.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.674 -7.027 8.520 1.00 0.00 H new ATOM 82 N LEU A 6 -2.016 -0.957 3.837 1.00 0.00 N ATOM 83 CA LEU A 6 -0.838 -0.848 2.992 1.00 0.00 C ATOM 84 C LEU A 6 0.354 -1.561 3.624 1.00 0.00 C ATOM 85 O LEU A 6 0.677 -1.298 4.782 1.00 0.00 O ATOM 86 CB LEU A 6 -0.501 0.641 2.754 1.00 0.00 C ATOM 87 CG LEU A 6 -0.281 0.997 1.275 1.00 0.00 C ATOM 88 CD1 LEU A 6 0.758 0.104 0.591 1.00 0.00 C ATOM 89 CD2 LEU A 6 -1.617 1.011 0.512 1.00 0.00 C ATOM 0 H LEU A 6 -2.127 -0.166 4.471 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.053 -1.327 2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.310 1.255 3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.397 0.895 3.317 1.00 0.00 H new ATOM 0 HG LEU A 6 0.135 2.004 1.250 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.868 0.406 -0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.716 0.204 1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.431 -0.935 0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.437 1.265 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.080 0.026 0.571 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.282 1.752 0.956 1.00 0.00 H new ATOM 101 N ILE A 7 1.028 -2.424 2.867 1.00 0.00 N ATOM 102 CA ILE A 7 2.197 -3.189 3.265 1.00 0.00 C ATOM 103 C ILE A 7 3.325 -2.794 2.317 1.00 0.00 C ATOM 104 O ILE A 7 3.184 -2.848 1.094 1.00 0.00 O ATOM 105 CB ILE A 7 1.937 -4.718 3.242 1.00 0.00 C ATOM 106 CG1 ILE A 7 1.055 -5.186 4.423 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.265 -5.496 3.337 1.00 0.00 C ATOM 108 CD1 ILE A 7 -0.448 -5.039 4.183 1.00 0.00 C ATOM 0 H ILE A 7 0.753 -2.616 1.904 1.00 0.00 H new ATOM 0 HA ILE A 7 2.461 -2.962 4.298 1.00 0.00 H new ATOM 0 HB ILE A 7 1.424 -4.918 2.301 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.277 -6.232 4.634 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.327 -4.617 5.312 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.061 -6.567 3.319 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.902 -5.234 2.492 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.772 -5.238 4.267 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.992 -5.390 5.060 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.687 -3.991 4.003 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.738 -5.631 3.315 1.00 0.00 H new ATOM 120 N LEU A 8 4.428 -2.337 2.897 1.00 0.00 N ATOM 121 CA LEU A 8 5.638 -1.941 2.198 1.00 0.00 C ATOM 122 C LEU A 8 6.526 -3.164 2.307 1.00 0.00 C ATOM 123 O LEU A 8 6.910 -3.527 3.419 1.00 0.00 O ATOM 124 CB LEU A 8 6.310 -0.744 2.894 1.00 0.00 C ATOM 125 CG LEU A 8 6.019 0.622 2.254 1.00 0.00 C ATOM 126 CD1 LEU A 8 4.523 0.856 2.028 1.00 0.00 C ATOM 127 CD2 LEU A 8 6.613 1.693 3.179 1.00 0.00 C ATOM 0 H LEU A 8 4.504 -2.229 3.908 1.00 0.00 H new ATOM 0 HA LEU A 8 5.444 -1.632 1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.986 -0.718 3.934 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.388 -0.904 2.900 1.00 0.00 H new ATOM 0 HG LEU A 8 6.474 0.666 1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.372 1.835 1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.130 0.085 1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.000 0.815 2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.427 2.681 2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.147 1.624 4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.687 1.536 3.275 1.00 0.00 H new ATOM 139 N ASN A 9 6.824 -3.818 1.191 1.00 0.00 N ATOM 140 CA ASN A 9 7.672 -4.995 1.149 1.00 0.00 C ATOM 141 C ASN A 9 8.850 -4.599 0.265 1.00 0.00 C ATOM 142 O ASN A 9 8.872 -4.877 -0.931 1.00 0.00 O ATOM 143 CB ASN A 9 6.855 -6.192 0.657 1.00 0.00 C ATOM 144 CG ASN A 9 7.647 -7.468 0.828 1.00 0.00 C ATOM 145 OD1 ASN A 9 7.446 -8.208 1.791 1.00 0.00 O ATOM 146 ND2 ASN A 9 8.560 -7.756 -0.064 1.00 0.00 N ATOM 0 H ASN A 9 6.475 -3.537 0.275 1.00 0.00 H new ATOM 0 HA ASN A 9 8.056 -5.315 2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.920 -6.258 1.214 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.592 -6.056 -0.392 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.118 -8.604 0.033 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.714 -7.132 -0.856 1.00 0.00 H new ATOM 153 N GLY A 10 9.793 -3.872 0.866 1.00 0.00 N ATOM 154 CA GLY A 10 10.977 -3.361 0.201 1.00 0.00 C ATOM 155 C GLY A 10 12.150 -4.330 0.188 1.00 0.00 C ATOM 156 O GLY A 10 12.054 -5.470 0.652 1.00 0.00 O ATOM 0 H GLY A 10 9.747 -3.620 1.853 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.721 -3.104 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.287 -2.439 0.692 1.00 0.00 H new ATOM 160 N LYS A 11 13.277 -3.839 -0.341 1.00 0.00 N ATOM 161 CA LYS A 11 14.540 -4.576 -0.458 1.00 0.00 C ATOM 162 C LYS A 11 15.491 -4.311 0.709 1.00 0.00 C ATOM 163 O LYS A 11 16.621 -4.802 0.712 1.00 0.00 O ATOM 164 CB LYS A 11 15.235 -4.249 -1.800 1.00 0.00 C ATOM 165 CG LYS A 11 15.896 -2.853 -1.918 1.00 0.00 C ATOM 166 CD LYS A 11 15.016 -1.807 -2.611 1.00 0.00 C ATOM 167 CE LYS A 11 15.323 -0.389 -2.097 1.00 0.00 C ATOM 168 NZ LYS A 11 14.499 0.639 -2.770 1.00 0.00 N ATOM 0 H LYS A 11 13.337 -2.890 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 11 14.288 -5.636 -0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.000 -5.004 -1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.498 -4.345 -2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.150 -2.496 -0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.831 -2.950 -2.469 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.178 -1.849 -3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.965 -2.040 -2.437 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.146 -0.348 -1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.378 -0.167 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.056 1.510 -2.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.204 0.290 -3.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.657 0.841 -2.194 1.00 0.00 H new ATOM 182 N THR A 12 15.129 -3.429 1.637 1.00 0.00 N ATOM 183 CA THR A 12 15.958 -3.077 2.786 1.00 0.00 C ATOM 184 C THR A 12 15.133 -2.882 4.062 1.00 0.00 C ATOM 185 O THR A 12 15.683 -2.988 5.161 1.00 0.00 O ATOM 186 CB THR A 12 16.753 -1.821 2.372 1.00 0.00 C ATOM 187 OG1 THR A 12 17.720 -2.188 1.405 1.00 0.00 O ATOM 188 CG2 THR A 12 17.504 -1.105 3.495 1.00 0.00 C ATOM 0 H THR A 12 14.239 -2.932 1.611 1.00 0.00 H new ATOM 0 HA THR A 12 16.641 -3.886 3.043 1.00 0.00 H new ATOM 0 HB THR A 12 15.997 -1.127 2.005 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.592 -3.127 1.154 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.026 -0.239 3.089 1.00 0.00 H new ATOM 0 HG22 THR A 12 16.795 -0.778 4.256 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.227 -1.787 3.942 1.00 0.00 H new ATOM 196 N LEU A 13 13.855 -2.527 3.936 1.00 0.00 N ATOM 197 CA LEU A 13 12.938 -2.291 5.036 1.00 0.00 C ATOM 198 C LEU A 13 11.524 -2.691 4.631 1.00 0.00 C ATOM 199 O LEU A 13 11.250 -2.908 3.446 1.00 0.00 O ATOM 200 CB LEU A 13 13.020 -0.809 5.476 1.00 0.00 C ATOM 201 CG LEU A 13 12.479 0.298 4.536 1.00 0.00 C ATOM 202 CD1 LEU A 13 13.017 0.225 3.098 1.00 0.00 C ATOM 203 CD2 LEU A 13 10.950 0.379 4.500 1.00 0.00 C ATOM 0 H LEU A 13 13.418 -2.392 3.024 1.00 0.00 H new ATOM 0 HA LEU A 13 13.219 -2.906 5.891 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.490 -0.720 6.424 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.068 -0.585 5.675 1.00 0.00 H new ATOM 0 HG LEU A 13 12.864 1.211 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.589 1.035 2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.103 0.320 3.110 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.742 -0.732 2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.644 1.176 3.822 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.543 -0.570 4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.573 0.590 5.501 1.00 0.00 H new ATOM 215 N LYS A 14 10.619 -2.734 5.609 1.00 0.00 N ATOM 216 CA LYS A 14 9.207 -3.056 5.448 1.00 0.00 C ATOM 217 C LYS A 14 8.392 -2.120 6.341 1.00 0.00 C ATOM 218 O LYS A 14 8.963 -1.434 7.196 1.00 0.00 O ATOM 219 CB LYS A 14 8.920 -4.540 5.748 1.00 0.00 C ATOM 220 CG LYS A 14 9.679 -5.476 4.793 1.00 0.00 C ATOM 221 CD LYS A 14 9.044 -6.866 4.701 1.00 0.00 C ATOM 222 CE LYS A 14 10.019 -7.806 3.987 1.00 0.00 C ATOM 223 NZ LYS A 14 9.385 -9.083 3.605 1.00 0.00 N ATOM 0 H LYS A 14 10.865 -2.536 6.579 1.00 0.00 H new ATOM 0 HA LYS A 14 8.915 -2.904 4.409 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.203 -4.764 6.777 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.849 -4.727 5.664 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.709 -5.028 3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.711 -5.574 5.130 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.816 -7.244 5.698 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.101 -6.815 4.156 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.407 -7.314 3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.871 -8.006 4.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.087 -9.694 3.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.022 -9.558 4.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.599 -8.898 2.950 1.00 0.00 H new ATOM 237 N GLY A 15 7.079 -2.044 6.133 1.00 0.00 N ATOM 238 CA GLY A 15 6.183 -1.196 6.913 1.00 0.00 C ATOM 239 C GLY A 15 4.744 -1.663 6.741 1.00 0.00 C ATOM 240 O GLY A 15 4.442 -2.373 5.779 1.00 0.00 O ATOM 0 H GLY A 15 6.602 -2.578 5.407 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.462 -1.230 7.966 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.279 -0.159 6.591 1.00 0.00 H new ATOM 244 N GLU A 16 3.847 -1.262 7.644 1.00 0.00 N ATOM 245 CA GLU A 16 2.439 -1.642 7.601 1.00 0.00 C ATOM 246 C GLU A 16 1.590 -0.492 8.157 1.00 0.00 C ATOM 247 O GLU A 16 1.711 -0.144 9.335 1.00 0.00 O ATOM 248 CB GLU A 16 2.258 -2.935 8.419 1.00 0.00 C ATOM 249 CG GLU A 16 0.826 -3.482 8.363 1.00 0.00 C ATOM 250 CD GLU A 16 0.619 -4.610 9.374 1.00 0.00 C ATOM 251 OE1 GLU A 16 0.475 -4.309 10.580 1.00 0.00 O ATOM 252 OE2 GLU A 16 0.483 -5.789 8.974 1.00 0.00 O ATOM 0 H GLU A 16 4.083 -0.659 8.432 1.00 0.00 H new ATOM 0 HA GLU A 16 2.113 -1.832 6.578 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.946 -3.694 8.046 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.528 -2.743 9.457 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.119 -2.677 8.564 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.614 -3.848 7.359 1.00 0.00 H new ATOM 259 N THR A 17 0.693 0.069 7.352 1.00 0.00 N ATOM 260 CA THR A 17 -0.204 1.176 7.695 1.00 0.00 C ATOM 261 C THR A 17 -1.623 0.842 7.212 1.00 0.00 C ATOM 262 O THR A 17 -1.819 -0.151 6.505 1.00 0.00 O ATOM 263 CB THR A 17 0.335 2.478 7.068 1.00 0.00 C ATOM 264 OG1 THR A 17 0.708 2.273 5.717 1.00 0.00 O ATOM 265 CG2 THR A 17 1.537 3.031 7.840 1.00 0.00 C ATOM 0 H THR A 17 0.563 -0.250 6.392 1.00 0.00 H new ATOM 0 HA THR A 17 -0.246 1.321 8.774 1.00 0.00 H new ATOM 0 HB THR A 17 -0.475 3.206 7.118 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.637 2.558 5.587 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.884 3.948 7.364 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.243 3.245 8.868 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.341 2.294 7.838 1.00 0.00 H new ATOM 273 N THR A 18 -2.643 1.627 7.573 1.00 0.00 N ATOM 274 CA THR A 18 -4.003 1.348 7.120 1.00 0.00 C ATOM 275 C THR A 18 -4.867 2.606 7.160 1.00 0.00 C ATOM 276 O THR A 18 -4.721 3.450 8.048 1.00 0.00 O ATOM 277 CB THR A 18 -4.585 0.192 7.966 1.00 0.00 C ATOM 278 OG1 THR A 18 -5.877 -0.157 7.522 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.595 0.434 9.481 1.00 0.00 C ATOM 0 H THR A 18 -2.552 2.449 8.170 1.00 0.00 H new ATOM 0 HA THR A 18 -3.990 1.032 6.077 1.00 0.00 H new ATOM 0 HB THR A 18 -3.896 -0.638 7.808 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.224 -0.891 8.071 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.021 -0.433 9.985 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.575 0.592 9.831 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.196 1.316 9.705 1.00 0.00 H new ATOM 287 N THR A 19 -5.669 2.805 6.116 1.00 0.00 N ATOM 288 CA THR A 19 -6.615 3.897 5.949 1.00 0.00 C ATOM 289 C THR A 19 -7.798 3.371 5.122 1.00 0.00 C ATOM 290 O THR A 19 -7.583 2.602 4.174 1.00 0.00 O ATOM 291 CB THR A 19 -5.909 5.111 5.328 1.00 0.00 C ATOM 292 OG1 THR A 19 -5.018 5.682 6.265 1.00 0.00 O ATOM 293 CG2 THR A 19 -6.887 6.193 4.889 1.00 0.00 C ATOM 0 H THR A 19 -5.673 2.168 5.319 1.00 0.00 H new ATOM 0 HA THR A 19 -7.007 4.246 6.904 1.00 0.00 H new ATOM 0 HB THR A 19 -5.377 4.746 4.449 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.862 5.049 6.996 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.336 7.028 4.457 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.570 5.785 4.144 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.456 6.541 5.751 1.00 0.00 H new ATOM 301 N GLU A 20 -9.037 3.716 5.470 1.00 0.00 N ATOM 302 CA GLU A 20 -10.198 3.285 4.700 1.00 0.00 C ATOM 303 C GLU A 20 -10.481 4.324 3.609 1.00 0.00 C ATOM 304 O GLU A 20 -10.386 5.532 3.845 1.00 0.00 O ATOM 305 CB GLU A 20 -11.391 2.996 5.613 1.00 0.00 C ATOM 306 CG GLU A 20 -12.050 4.240 6.215 1.00 0.00 C ATOM 307 CD GLU A 20 -12.928 3.828 7.386 1.00 0.00 C ATOM 308 OE1 GLU A 20 -13.985 3.193 7.153 1.00 0.00 O ATOM 309 OE2 GLU A 20 -12.540 4.075 8.550 1.00 0.00 O ATOM 0 H GLU A 20 -9.260 4.293 6.281 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.995 2.337 4.201 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.140 2.443 5.046 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.062 2.347 6.424 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.288 4.944 6.548 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.648 4.750 5.460 1.00 0.00 H new ATOM 316 N ALA A 21 -10.814 3.859 2.405 1.00 0.00 N ATOM 317 CA ALA A 21 -11.093 4.719 1.265 1.00 0.00 C ATOM 318 C ALA A 21 -12.240 4.168 0.420 1.00 0.00 C ATOM 319 O ALA A 21 -12.752 3.070 0.661 1.00 0.00 O ATOM 320 CB ALA A 21 -9.817 4.874 0.432 1.00 0.00 C ATOM 0 H ALA A 21 -10.897 2.864 2.196 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.408 5.698 1.626 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.018 5.517 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.034 5.320 1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.490 3.895 0.082 1.00 0.00 H new ATOM 326 N VAL A 22 -12.674 4.963 -0.557 1.00 0.00 N ATOM 327 CA VAL A 22 -13.761 4.593 -1.446 1.00 0.00 C ATOM 328 C VAL A 22 -13.305 3.564 -2.471 1.00 0.00 C ATOM 329 O VAL A 22 -14.012 2.571 -2.667 1.00 0.00 O ATOM 330 CB VAL A 22 -14.416 5.850 -2.056 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.465 6.749 -2.863 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.639 5.476 -2.905 1.00 0.00 C ATOM 0 H VAL A 22 -12.277 5.883 -0.750 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.545 4.098 -0.872 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.726 6.446 -1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.016 7.606 -3.251 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.659 7.098 -2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.045 6.181 -3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.082 6.380 -3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.331 4.815 -3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.374 4.967 -2.281 1.00 0.00 H new ATOM 342 N ASP A 23 -12.125 3.744 -3.062 1.00 0.00 N ATOM 343 CA ASP A 23 -11.585 2.849 -4.074 1.00 0.00 C ATOM 344 C ASP A 23 -10.098 2.631 -3.833 1.00 0.00 C ATOM 345 O ASP A 23 -9.443 3.412 -3.134 1.00 0.00 O ATOM 346 CB ASP A 23 -11.846 3.446 -5.474 1.00 0.00 C ATOM 347 CG ASP A 23 -13.072 2.815 -6.131 1.00 0.00 C ATOM 348 OD1 ASP A 23 -13.091 1.567 -6.254 1.00 0.00 O ATOM 349 OD2 ASP A 23 -14.013 3.543 -6.511 1.00 0.00 O ATOM 0 H ASP A 23 -11.511 4.529 -2.845 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.078 1.879 -4.014 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.990 4.523 -5.390 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.972 3.290 -6.106 1.00 0.00 H new ATOM 354 N ALA A 24 -9.559 1.565 -4.429 1.00 0.00 N ATOM 355 CA ALA A 24 -8.158 1.192 -4.318 1.00 0.00 C ATOM 356 C ALA A 24 -7.262 2.324 -4.811 1.00 0.00 C ATOM 357 O ALA A 24 -6.262 2.619 -4.162 1.00 0.00 O ATOM 358 CB ALA A 24 -7.891 -0.095 -5.106 1.00 0.00 C ATOM 0 H ALA A 24 -10.100 0.928 -5.013 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.926 1.010 -3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.839 -0.365 -5.016 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.508 -0.900 -4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.136 0.064 -6.156 1.00 0.00 H new ATOM 364 N ALA A 25 -7.636 3.002 -5.901 1.00 0.00 N ATOM 365 CA ALA A 25 -6.842 4.101 -6.439 1.00 0.00 C ATOM 366 C ALA A 25 -6.650 5.235 -5.431 1.00 0.00 C ATOM 367 O ALA A 25 -5.683 5.989 -5.547 1.00 0.00 O ATOM 368 CB ALA A 25 -7.478 4.645 -7.709 1.00 0.00 C ATOM 0 H ALA A 25 -8.488 2.805 -6.427 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.857 3.694 -6.666 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.873 5.464 -8.097 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.537 3.852 -8.455 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.481 5.009 -7.487 1.00 0.00 H new ATOM 374 N THR A 26 -7.574 5.431 -4.488 1.00 0.00 N ATOM 375 CA THR A 26 -7.428 6.475 -3.487 1.00 0.00 C ATOM 376 C THR A 26 -6.308 6.030 -2.541 1.00 0.00 C ATOM 377 O THR A 26 -5.368 6.784 -2.311 1.00 0.00 O ATOM 378 CB THR A 26 -8.762 6.674 -2.755 1.00 0.00 C ATOM 379 OG1 THR A 26 -9.827 6.844 -3.673 1.00 0.00 O ATOM 380 CG2 THR A 26 -8.724 7.866 -1.796 1.00 0.00 C ATOM 0 H THR A 26 -8.427 4.879 -4.402 1.00 0.00 H new ATOM 0 HA THR A 26 -7.167 7.436 -3.931 1.00 0.00 H new ATOM 0 HB THR A 26 -8.929 5.770 -2.169 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.666 6.967 -3.182 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.690 7.966 -1.302 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.948 7.706 -1.047 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.506 8.776 -2.355 1.00 0.00 H new ATOM 388 N ALA A 27 -6.369 4.788 -2.046 1.00 0.00 N ATOM 389 CA ALA A 27 -5.374 4.229 -1.142 1.00 0.00 C ATOM 390 C ALA A 27 -3.985 4.243 -1.776 1.00 0.00 C ATOM 391 O ALA A 27 -3.023 4.693 -1.151 1.00 0.00 O ATOM 392 CB ALA A 27 -5.784 2.806 -0.753 1.00 0.00 C ATOM 0 H ALA A 27 -7.124 4.139 -2.269 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.326 4.845 -0.244 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.040 2.385 -0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.754 2.830 -0.257 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.850 2.189 -1.649 1.00 0.00 H new ATOM 398 N GLU A 28 -3.912 3.769 -3.020 1.00 0.00 N ATOM 399 CA GLU A 28 -2.719 3.668 -3.844 1.00 0.00 C ATOM 400 C GLU A 28 -2.032 5.031 -3.964 1.00 0.00 C ATOM 401 O GLU A 28 -0.866 5.194 -3.604 1.00 0.00 O ATOM 402 CB GLU A 28 -3.180 3.172 -5.232 1.00 0.00 C ATOM 403 CG GLU A 28 -2.072 2.934 -6.273 1.00 0.00 C ATOM 404 CD GLU A 28 -2.560 3.174 -7.716 1.00 0.00 C ATOM 405 OE1 GLU A 28 -3.726 2.858 -8.054 1.00 0.00 O ATOM 406 OE2 GLU A 28 -1.791 3.771 -8.509 1.00 0.00 O ATOM 0 H GLU A 28 -4.741 3.425 -3.505 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.997 2.981 -3.403 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.729 2.240 -5.097 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.882 3.899 -5.640 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.231 3.595 -6.062 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.705 1.912 -6.182 1.00 0.00 H new ATOM 413 N LYS A 29 -2.781 6.042 -4.407 1.00 0.00 N ATOM 414 CA LYS A 29 -2.255 7.381 -4.613 1.00 0.00 C ATOM 415 C LYS A 29 -1.939 8.123 -3.318 1.00 0.00 C ATOM 416 O LYS A 29 -0.964 8.871 -3.281 1.00 0.00 O ATOM 417 CB LYS A 29 -3.243 8.126 -5.518 1.00 0.00 C ATOM 418 CG LYS A 29 -2.619 9.351 -6.194 1.00 0.00 C ATOM 419 CD LYS A 29 -3.301 9.666 -7.530 1.00 0.00 C ATOM 420 CE LYS A 29 -4.782 10.012 -7.348 1.00 0.00 C ATOM 421 NZ LYS A 29 -5.548 9.824 -8.594 1.00 0.00 N ATOM 0 H LYS A 29 -3.772 5.949 -4.632 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.282 7.319 -5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -3.614 7.444 -6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.103 8.441 -4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.699 10.213 -5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.556 9.174 -6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.790 10.500 -8.011 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.208 8.808 -8.196 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.207 9.387 -6.563 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.875 11.046 -7.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.545 10.069 -8.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.159 10.439 -9.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.481 8.831 -8.896 1.00 0.00 H new ATOM 435 N VAL A 30 -2.723 7.938 -2.258 1.00 0.00 N ATOM 436 CA VAL A 30 -2.486 8.619 -0.991 1.00 0.00 C ATOM 437 C VAL A 30 -1.231 8.057 -0.322 1.00 0.00 C ATOM 438 O VAL A 30 -0.293 8.815 -0.064 1.00 0.00 O ATOM 439 CB VAL A 30 -3.751 8.523 -0.105 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.503 8.866 1.372 1.00 0.00 C ATOM 441 CG2 VAL A 30 -4.838 9.473 -0.636 1.00 0.00 C ATOM 0 H VAL A 30 -3.533 7.318 -2.254 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.297 9.680 -1.158 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.065 7.481 -0.155 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.436 8.776 1.928 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.766 8.178 1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.131 9.887 1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.725 9.399 -0.007 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.466 10.497 -0.620 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.095 9.197 -1.659 1.00 0.00 H new ATOM 451 N PHE A 31 -1.167 6.742 -0.080 1.00 0.00 N ATOM 452 CA PHE A 31 -0.008 6.153 0.584 1.00 0.00 C ATOM 453 C PHE A 31 1.272 6.175 -0.251 1.00 0.00 C ATOM 454 O PHE A 31 2.335 5.906 0.312 1.00 0.00 O ATOM 455 CB PHE A 31 -0.321 4.752 1.128 1.00 0.00 C ATOM 456 CG PHE A 31 -0.938 4.729 2.520 1.00 0.00 C ATOM 457 CD1 PHE A 31 -0.254 5.313 3.607 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.159 4.069 2.757 1.00 0.00 C ATOM 459 CE1 PHE A 31 -0.778 5.241 4.909 1.00 0.00 C ATOM 460 CE2 PHE A 31 -2.668 3.972 4.065 1.00 0.00 C ATOM 461 CZ PHE A 31 -1.986 4.564 5.142 1.00 0.00 C ATOM 0 H PHE A 31 -1.897 6.076 -0.332 1.00 0.00 H new ATOM 0 HA PHE A 31 0.203 6.803 1.433 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.000 4.253 0.437 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.601 4.170 1.145 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.683 5.821 3.436 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.706 3.636 1.933 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -0.252 5.706 5.730 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.590 3.438 4.243 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.388 4.499 6.142 1.00 0.00 H new ATOM 471 N LYS A 32 1.220 6.514 -1.549 1.00 0.00 N ATOM 472 CA LYS A 32 2.412 6.589 -2.399 1.00 0.00 C ATOM 473 C LYS A 32 3.457 7.490 -1.737 1.00 0.00 C ATOM 474 O LYS A 32 4.646 7.179 -1.766 1.00 0.00 O ATOM 475 CB LYS A 32 2.019 7.097 -3.792 1.00 0.00 C ATOM 476 CG LYS A 32 3.224 7.168 -4.736 1.00 0.00 C ATOM 477 CD LYS A 32 2.796 7.631 -6.128 1.00 0.00 C ATOM 478 CE LYS A 32 4.038 7.794 -7.002 1.00 0.00 C ATOM 479 NZ LYS A 32 3.691 8.263 -8.355 1.00 0.00 N ATOM 0 H LYS A 32 0.352 6.742 -2.034 1.00 0.00 H new ATOM 0 HA LYS A 32 2.852 5.599 -2.518 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.262 6.438 -4.218 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.568 8.085 -3.704 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.968 7.855 -4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.697 6.188 -4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.115 6.906 -6.573 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.256 8.576 -6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.722 8.503 -6.535 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.563 6.841 -7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.558 8.363 -8.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.058 7.574 -8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.212 9.184 -8.291 1.00 0.00 H new ATOM 493 N GLN A 33 2.982 8.563 -1.099 1.00 0.00 N ATOM 494 CA GLN A 33 3.772 9.545 -0.381 1.00 0.00 C ATOM 495 C GLN A 33 4.705 8.823 0.605 1.00 0.00 C ATOM 496 O GLN A 33 5.923 8.977 0.562 1.00 0.00 O ATOM 497 CB GLN A 33 2.800 10.448 0.406 1.00 0.00 C ATOM 498 CG GLN A 33 1.854 11.345 -0.403 1.00 0.00 C ATOM 499 CD GLN A 33 0.924 12.104 0.546 1.00 0.00 C ATOM 500 OE1 GLN A 33 1.088 13.297 0.780 1.00 0.00 O ATOM 501 NE2 GLN A 33 -0.054 11.442 1.151 1.00 0.00 N ATOM 0 H GLN A 33 1.984 8.773 -1.073 1.00 0.00 H new ATOM 0 HA GLN A 33 4.371 10.137 -1.073 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.192 9.810 1.047 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.391 11.087 1.062 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.430 12.049 -1.003 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.268 10.741 -1.095 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.193 10.450 0.959 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.666 11.925 1.808 1.00 0.00 H new ATOM 510 N TYR A 34 4.114 8.022 1.495 1.00 0.00 N ATOM 511 CA TYR A 34 4.798 7.262 2.530 1.00 0.00 C ATOM 512 C TYR A 34 5.725 6.177 1.986 1.00 0.00 C ATOM 513 O TYR A 34 6.747 5.922 2.622 1.00 0.00 O ATOM 514 CB TYR A 34 3.756 6.765 3.547 1.00 0.00 C ATOM 515 CG TYR A 34 3.878 5.346 4.069 1.00 0.00 C ATOM 516 CD1 TYR A 34 4.670 5.061 5.198 1.00 0.00 C ATOM 517 CD2 TYR A 34 3.119 4.324 3.471 1.00 0.00 C ATOM 518 CE1 TYR A 34 4.687 3.762 5.740 1.00 0.00 C ATOM 519 CE2 TYR A 34 3.104 3.037 4.028 1.00 0.00 C ATOM 520 CZ TYR A 34 3.890 2.747 5.166 1.00 0.00 C ATOM 521 OH TYR A 34 3.871 1.500 5.711 1.00 0.00 O ATOM 0 H TYR A 34 3.104 7.883 1.510 1.00 0.00 H new ATOM 0 HA TYR A 34 5.493 7.919 3.053 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.782 7.438 4.404 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.771 6.868 3.091 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.266 5.841 5.649 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.546 4.531 2.580 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.309 3.542 6.595 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.490 2.266 3.586 1.00 0.00 H new ATOM 0 HH TYR A 34 3.270 0.926 5.193 1.00 0.00 H new ATOM 531 N ALA A 35 5.406 5.564 0.840 1.00 0.00 N ATOM 532 CA ALA A 35 6.252 4.528 0.257 1.00 0.00 C ATOM 533 C ALA A 35 7.609 5.126 -0.117 1.00 0.00 C ATOM 534 O ALA A 35 8.643 4.653 0.366 1.00 0.00 O ATOM 535 CB ALA A 35 5.565 3.881 -0.951 1.00 0.00 C ATOM 0 H ALA A 35 4.565 5.771 0.301 1.00 0.00 H new ATOM 0 HA ALA A 35 6.415 3.740 0.992 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.214 3.112 -1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.624 3.430 -0.636 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.368 4.641 -1.708 1.00 0.00 H new ATOM 541 N ASN A 36 7.611 6.201 -0.917 1.00 0.00 N ATOM 542 CA ASN A 36 8.873 6.821 -1.316 1.00 0.00 C ATOM 543 C ASN A 36 9.581 7.439 -0.117 1.00 0.00 C ATOM 544 O ASN A 36 10.807 7.406 -0.014 1.00 0.00 O ATOM 545 CB ASN A 36 8.687 7.899 -2.387 1.00 0.00 C ATOM 546 CG ASN A 36 10.048 8.308 -2.950 1.00 0.00 C ATOM 547 OD1 ASN A 36 11.010 7.542 -2.961 1.00 0.00 O ATOM 548 ND2 ASN A 36 10.169 9.515 -3.464 1.00 0.00 N ATOM 0 H ASN A 36 6.773 6.647 -1.291 1.00 0.00 H new ATOM 0 HA ASN A 36 9.481 6.020 -1.737 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.050 7.523 -3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 36 8.184 8.767 -1.960 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.058 9.810 -3.869 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.374 10.154 -3.457 1.00 0.00 H new ATOM 555 N ASP A 37 8.814 7.992 0.821 1.00 0.00 N ATOM 556 CA ASP A 37 9.354 8.610 2.026 1.00 0.00 C ATOM 557 C ASP A 37 10.041 7.592 2.945 1.00 0.00 C ATOM 558 O ASP A 37 10.778 7.975 3.856 1.00 0.00 O ATOM 559 CB ASP A 37 8.233 9.348 2.752 1.00 0.00 C ATOM 560 CG ASP A 37 8.758 10.105 3.961 1.00 0.00 C ATOM 561 OD1 ASP A 37 9.418 11.147 3.744 1.00 0.00 O ATOM 562 OD2 ASP A 37 8.460 9.675 5.104 1.00 0.00 O ATOM 0 H ASP A 37 7.796 8.023 0.764 1.00 0.00 H new ATOM 0 HA ASP A 37 10.127 9.321 1.734 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.750 10.045 2.066 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.472 8.635 3.070 1.00 0.00 H new ATOM 567 N ASN A 38 9.840 6.293 2.705 1.00 0.00 N ATOM 568 CA ASN A 38 10.434 5.209 3.477 1.00 0.00 C ATOM 569 C ASN A 38 11.475 4.431 2.661 1.00 0.00 C ATOM 570 O ASN A 38 12.035 3.462 3.167 1.00 0.00 O ATOM 571 CB ASN A 38 9.327 4.309 4.049 1.00 0.00 C ATOM 572 CG ASN A 38 9.713 3.629 5.359 1.00 0.00 C ATOM 573 OD1 ASN A 38 10.632 4.033 6.073 1.00 0.00 O ATOM 574 ND2 ASN A 38 8.957 2.619 5.758 1.00 0.00 N ATOM 0 H ASN A 38 9.243 5.962 1.947 1.00 0.00 H new ATOM 0 HA ASN A 38 10.982 5.634 4.318 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.430 4.907 4.210 1.00 0.00 H new ATOM 0 HB3 ASN A 38 9.074 3.546 3.313 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.135 2.174 6.658 1.00 0.00 H new ATOM 0 HD22 ASN A 38 8.197 2.286 5.165 1.00 0.00 H new ATOM 581 N GLY A 39 11.746 4.828 1.411 1.00 0.00 N ATOM 582 CA GLY A 39 12.725 4.177 0.544 1.00 0.00 C ATOM 583 C GLY A 39 12.187 2.942 -0.186 1.00 0.00 C ATOM 584 O GLY A 39 12.973 2.047 -0.520 1.00 0.00 O ATOM 0 H GLY A 39 11.282 5.623 0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.078 4.898 -0.194 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.588 3.885 1.143 1.00 0.00 H new ATOM 588 N VAL A 40 10.874 2.864 -0.436 1.00 0.00 N ATOM 589 CA VAL A 40 10.251 1.727 -1.110 1.00 0.00 C ATOM 590 C VAL A 40 9.561 2.167 -2.400 1.00 0.00 C ATOM 591 O VAL A 40 8.923 3.226 -2.459 1.00 0.00 O ATOM 592 CB VAL A 40 9.259 1.019 -0.153 1.00 0.00 C ATOM 593 CG1 VAL A 40 8.715 -0.290 -0.750 1.00 0.00 C ATOM 594 CG2 VAL A 40 9.900 0.681 1.202 1.00 0.00 C ATOM 0 H VAL A 40 10.213 3.595 -0.173 1.00 0.00 H new ATOM 0 HA VAL A 40 11.029 1.015 -1.384 1.00 0.00 H new ATOM 0 HB VAL A 40 8.445 1.729 -0.010 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.024 -0.752 -0.045 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.193 -0.075 -1.682 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.542 -0.972 -0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.166 0.186 1.838 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.751 0.018 1.047 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.238 1.599 1.684 1.00 0.00 H new ATOM 604 N ASP A 41 9.690 1.350 -3.444 1.00 0.00 N ATOM 605 CA ASP A 41 9.073 1.564 -4.745 1.00 0.00 C ATOM 606 C ASP A 41 8.982 0.200 -5.414 1.00 0.00 C ATOM 607 O ASP A 41 9.961 -0.278 -5.969 1.00 0.00 O ATOM 608 CB ASP A 41 9.858 2.559 -5.611 1.00 0.00 C ATOM 609 CG ASP A 41 8.908 3.151 -6.646 1.00 0.00 C ATOM 610 OD1 ASP A 41 7.887 3.739 -6.207 1.00 0.00 O ATOM 611 OD2 ASP A 41 9.199 3.116 -7.859 1.00 0.00 O ATOM 0 H ASP A 41 10.245 0.495 -3.403 1.00 0.00 H new ATOM 0 HA ASP A 41 8.086 2.009 -4.621 1.00 0.00 H new ATOM 0 HB2 ASP A 41 10.283 3.348 -4.991 1.00 0.00 H new ATOM 0 HB3 ASP A 41 10.691 2.058 -6.104 1.00 0.00 H new ATOM 616 N GLY A 42 7.822 -0.449 -5.352 1.00 0.00 N ATOM 617 CA GLY A 42 7.638 -1.773 -5.926 1.00 0.00 C ATOM 618 C GLY A 42 6.312 -1.927 -6.639 1.00 0.00 C ATOM 619 O GLY A 42 5.604 -0.951 -6.897 1.00 0.00 O ATOM 0 H GLY A 42 6.988 -0.071 -4.903 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.447 -1.975 -6.627 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.708 -2.519 -5.135 1.00 0.00 H new ATOM 623 N GLU A 43 5.984 -3.168 -6.977 1.00 0.00 N ATOM 624 CA GLU A 43 4.764 -3.507 -7.677 1.00 0.00 C ATOM 625 C GLU A 43 3.572 -3.479 -6.713 1.00 0.00 C ATOM 626 O GLU A 43 3.413 -4.382 -5.885 1.00 0.00 O ATOM 627 CB GLU A 43 4.964 -4.838 -8.406 1.00 0.00 C ATOM 628 CG GLU A 43 3.940 -4.964 -9.536 1.00 0.00 C ATOM 629 CD GLU A 43 4.388 -5.953 -10.611 1.00 0.00 C ATOM 630 OE1 GLU A 43 5.419 -5.705 -11.277 1.00 0.00 O ATOM 631 OE2 GLU A 43 3.683 -6.958 -10.837 1.00 0.00 O ATOM 0 H GLU A 43 6.571 -3.975 -6.767 1.00 0.00 H new ATOM 0 HA GLU A 43 4.528 -2.766 -8.441 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.975 -4.895 -8.810 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.853 -5.667 -7.707 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.984 -5.286 -9.124 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.778 -3.986 -9.989 1.00 0.00 H new ATOM 638 N TRP A 44 2.751 -2.429 -6.810 1.00 0.00 N ATOM 639 CA TRP A 44 1.560 -2.207 -5.996 1.00 0.00 C ATOM 640 C TRP A 44 0.485 -3.195 -6.457 1.00 0.00 C ATOM 641 O TRP A 44 0.051 -3.126 -7.611 1.00 0.00 O ATOM 642 CB TRP A 44 1.060 -0.756 -6.165 1.00 0.00 C ATOM 643 CG TRP A 44 1.841 0.342 -5.496 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.064 0.785 -5.867 1.00 0.00 C ATOM 645 CD2 TRP A 44 1.461 1.175 -4.353 1.00 0.00 C ATOM 646 NE1 TRP A 44 3.479 1.796 -5.029 1.00 0.00 N ATOM 647 CE2 TRP A 44 2.549 2.047 -4.054 1.00 0.00 C ATOM 648 CE3 TRP A 44 0.325 1.278 -3.521 1.00 0.00 C ATOM 649 CZ2 TRP A 44 2.543 2.927 -2.968 1.00 0.00 C ATOM 650 CZ3 TRP A 44 0.296 2.184 -2.441 1.00 0.00 C ATOM 651 CH2 TRP A 44 1.407 2.990 -2.150 1.00 0.00 C ATOM 0 H TRP A 44 2.908 -1.682 -7.487 1.00 0.00 H new ATOM 0 HA TRP A 44 1.789 -2.362 -4.942 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.024 -0.537 -7.232 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.036 -0.710 -5.795 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.633 0.401 -6.701 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.364 2.294 -5.122 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.535 0.654 -3.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.401 3.549 -2.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.592 2.258 -1.831 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.387 3.656 -1.300 1.00 0.00 H new ATOM 662 N THR A 45 0.045 -4.111 -5.596 1.00 0.00 N ATOM 663 CA THR A 45 -0.978 -5.111 -5.905 1.00 0.00 C ATOM 664 C THR A 45 -1.972 -5.158 -4.739 1.00 0.00 C ATOM 665 O THR A 45 -1.568 -5.069 -3.580 1.00 0.00 O ATOM 666 CB THR A 45 -0.280 -6.445 -6.192 1.00 0.00 C ATOM 667 OG1 THR A 45 0.766 -6.225 -7.121 1.00 0.00 O ATOM 668 CG2 THR A 45 -1.221 -7.485 -6.799 1.00 0.00 C ATOM 0 H THR A 45 0.398 -4.181 -4.641 1.00 0.00 H new ATOM 0 HA THR A 45 -1.553 -4.863 -6.797 1.00 0.00 H new ATOM 0 HB THR A 45 0.086 -6.825 -5.238 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.220 -7.073 -7.310 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.673 -8.409 -6.981 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.042 -7.680 -6.109 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.621 -7.109 -7.741 1.00 0.00 H new ATOM 676 N TYR A 46 -3.269 -5.259 -5.036 1.00 0.00 N ATOM 677 CA TYR A 46 -4.366 -5.280 -4.071 1.00 0.00 C ATOM 678 C TYR A 46 -5.008 -6.661 -3.921 1.00 0.00 C ATOM 679 O TYR A 46 -5.029 -7.467 -4.846 1.00 0.00 O ATOM 680 CB TYR A 46 -5.406 -4.216 -4.447 1.00 0.00 C ATOM 681 CG TYR A 46 -6.144 -4.513 -5.738 1.00 0.00 C ATOM 682 CD1 TYR A 46 -5.610 -4.092 -6.971 1.00 0.00 C ATOM 683 CD2 TYR A 46 -7.335 -5.265 -5.705 1.00 0.00 C ATOM 684 CE1 TYR A 46 -6.257 -4.437 -8.170 1.00 0.00 C ATOM 685 CE2 TYR A 46 -7.981 -5.621 -6.900 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.435 -5.217 -8.137 1.00 0.00 C ATOM 687 OH TYR A 46 -8.092 -5.491 -9.293 1.00 0.00 O ATOM 0 H TYR A 46 -3.596 -5.332 -5.999 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.946 -5.044 -3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -6.130 -4.127 -3.637 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.908 -3.250 -4.537 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.704 -3.505 -6.995 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.753 -5.569 -4.757 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.854 -4.106 -9.116 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -8.891 -6.201 -6.872 1.00 0.00 H new ATOM 0 HH TYR A 46 -8.881 -6.039 -9.099 1.00 0.00 H new ATOM 697 N ASP A 47 -5.528 -6.924 -2.726 1.00 0.00 N ATOM 698 CA ASP A 47 -6.199 -8.138 -2.293 1.00 0.00 C ATOM 699 C ASP A 47 -7.494 -7.679 -1.618 1.00 0.00 C ATOM 700 O ASP A 47 -7.466 -7.123 -0.517 1.00 0.00 O ATOM 701 CB ASP A 47 -5.243 -8.884 -1.355 1.00 0.00 C ATOM 702 CG ASP A 47 -5.821 -10.131 -0.689 1.00 0.00 C ATOM 703 OD1 ASP A 47 -7.049 -10.377 -0.711 1.00 0.00 O ATOM 704 OD2 ASP A 47 -5.016 -10.918 -0.135 1.00 0.00 O ATOM 0 H ASP A 47 -5.485 -6.234 -1.976 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.454 -8.829 -3.097 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.357 -9.172 -1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.914 -8.196 -0.576 1.00 0.00 H new ATOM 709 N ASP A 48 -8.636 -7.787 -2.306 1.00 0.00 N ATOM 710 CA ASP A 48 -9.940 -7.367 -1.770 1.00 0.00 C ATOM 711 C ASP A 48 -10.508 -8.306 -0.702 1.00 0.00 C ATOM 712 O ASP A 48 -11.310 -7.863 0.126 1.00 0.00 O ATOM 713 CB ASP A 48 -10.981 -7.180 -2.886 1.00 0.00 C ATOM 714 CG ASP A 48 -11.805 -8.442 -3.150 1.00 0.00 C ATOM 715 OD1 ASP A 48 -11.289 -9.349 -3.833 1.00 0.00 O ATOM 716 OD2 ASP A 48 -12.969 -8.527 -2.694 1.00 0.00 O ATOM 0 H ASP A 48 -8.685 -8.168 -3.251 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.741 -6.411 -1.287 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.652 -6.364 -2.617 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.473 -6.885 -3.804 1.00 0.00 H new ATOM 721 N ALA A 49 -10.120 -9.584 -0.707 1.00 0.00 N ATOM 722 CA ALA A 49 -10.600 -10.569 0.252 1.00 0.00 C ATOM 723 C ALA A 49 -9.938 -10.334 1.609 1.00 0.00 C ATOM 724 O ALA A 49 -10.620 -10.119 2.612 1.00 0.00 O ATOM 725 CB ALA A 49 -10.341 -11.985 -0.274 1.00 0.00 C ATOM 0 H ALA A 49 -9.458 -9.962 -1.385 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.677 -10.461 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.704 -12.714 0.450 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -10.864 -12.123 -1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.271 -12.126 -0.427 1.00 0.00 H new ATOM 731 N THR A 50 -8.607 -10.336 1.639 1.00 0.00 N ATOM 732 CA THR A 50 -7.823 -10.125 2.850 1.00 0.00 C ATOM 733 C THR A 50 -7.766 -8.625 3.198 1.00 0.00 C ATOM 734 O THR A 50 -7.457 -8.269 4.339 1.00 0.00 O ATOM 735 CB THR A 50 -6.423 -10.739 2.660 1.00 0.00 C ATOM 736 OG1 THR A 50 -6.480 -11.937 1.899 1.00 0.00 O ATOM 737 CG2 THR A 50 -5.739 -11.068 3.988 1.00 0.00 C ATOM 0 H THR A 50 -8.035 -10.487 0.808 1.00 0.00 H new ATOM 0 HA THR A 50 -8.297 -10.624 3.695 1.00 0.00 H new ATOM 0 HB THR A 50 -5.845 -9.979 2.135 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.864 -11.872 1.139 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.756 -11.498 3.794 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.627 -10.157 4.575 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.346 -11.784 4.542 1.00 0.00 H new ATOM 745 N LYS A 51 -8.187 -7.745 2.279 1.00 0.00 N ATOM 746 CA LYS A 51 -8.220 -6.287 2.415 1.00 0.00 C ATOM 747 C LYS A 51 -6.815 -5.764 2.691 1.00 0.00 C ATOM 748 O LYS A 51 -6.557 -5.117 3.708 1.00 0.00 O ATOM 749 CB LYS A 51 -9.300 -5.850 3.418 1.00 0.00 C ATOM 750 CG LYS A 51 -10.701 -6.239 2.925 1.00 0.00 C ATOM 751 CD LYS A 51 -11.721 -6.373 4.052 1.00 0.00 C ATOM 752 CE LYS A 51 -11.424 -7.639 4.860 1.00 0.00 C ATOM 753 NZ LYS A 51 -12.563 -8.012 5.710 1.00 0.00 N ATOM 0 H LYS A 51 -8.533 -8.052 1.370 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.526 -5.821 1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.110 -6.313 4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -9.249 -4.771 3.565 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -11.050 -5.489 2.215 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.639 -7.184 2.386 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.681 -5.497 4.700 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -12.729 -6.419 3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.191 -8.459 4.181 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.542 -7.478 5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.330 -8.873 6.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.769 -7.238 6.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.397 -8.189 5.115 1.00 0.00 H new ATOM 767 N THR A 52 -5.900 -6.069 1.787 1.00 0.00 N ATOM 768 CA THR A 52 -4.498 -5.699 1.847 1.00 0.00 C ATOM 769 C THR A 52 -4.050 -5.124 0.502 1.00 0.00 C ATOM 770 O THR A 52 -4.651 -5.389 -0.539 1.00 0.00 O ATOM 771 CB THR A 52 -3.672 -6.927 2.297 1.00 0.00 C ATOM 772 OG1 THR A 52 -4.277 -8.133 1.872 1.00 0.00 O ATOM 773 CG2 THR A 52 -3.601 -7.004 3.825 1.00 0.00 C ATOM 0 H THR A 52 -6.127 -6.608 0.951 1.00 0.00 H new ATOM 0 HA THR A 52 -4.335 -4.912 2.583 1.00 0.00 H new ATOM 0 HB THR A 52 -2.682 -6.809 1.857 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.734 -8.893 2.168 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.015 -7.875 4.119 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.129 -6.102 4.213 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.608 -7.090 4.232 1.00 0.00 H new ATOM 781 N PHE A 53 -3.015 -4.292 0.532 1.00 0.00 N ATOM 782 CA PHE A 53 -2.398 -3.646 -0.608 1.00 0.00 C ATOM 783 C PHE A 53 -0.914 -3.832 -0.316 1.00 0.00 C ATOM 784 O PHE A 53 -0.437 -3.332 0.702 1.00 0.00 O ATOM 785 CB PHE A 53 -2.824 -2.171 -0.692 1.00 0.00 C ATOM 786 CG PHE A 53 -2.985 -1.591 -2.087 1.00 0.00 C ATOM 787 CD1 PHE A 53 -2.153 -1.985 -3.154 1.00 0.00 C ATOM 788 CD2 PHE A 53 -4.007 -0.654 -2.323 1.00 0.00 C ATOM 789 CE1 PHE A 53 -2.400 -1.511 -4.455 1.00 0.00 C ATOM 790 CE2 PHE A 53 -4.229 -0.159 -3.617 1.00 0.00 C ATOM 791 CZ PHE A 53 -3.438 -0.597 -4.691 1.00 0.00 C ATOM 0 H PHE A 53 -2.561 -4.039 1.409 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.682 -4.056 -1.577 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.771 -2.059 -0.164 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.088 -1.572 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.324 -2.653 -2.972 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.624 -0.314 -1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.788 -1.852 -5.276 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.013 0.564 -3.788 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.627 -0.234 -5.690 1.00 0.00 H new ATOM 801 N THR A 54 -0.179 -4.536 -1.167 1.00 0.00 N ATOM 802 CA THR A 54 1.236 -4.815 -0.966 1.00 0.00 C ATOM 803 C THR A 54 2.074 -4.257 -2.112 1.00 0.00 C ATOM 804 O THR A 54 1.694 -4.373 -3.277 1.00 0.00 O ATOM 805 CB THR A 54 1.391 -6.326 -0.750 1.00 0.00 C ATOM 806 OG1 THR A 54 0.555 -6.723 0.326 1.00 0.00 O ATOM 807 CG2 THR A 54 2.825 -6.739 -0.414 1.00 0.00 C ATOM 0 H THR A 54 -0.554 -4.934 -2.028 1.00 0.00 H new ATOM 0 HA THR A 54 1.617 -4.308 -0.079 1.00 0.00 H new ATOM 0 HB THR A 54 1.114 -6.812 -1.685 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.645 -7.688 0.471 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.869 -7.819 -0.273 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.487 -6.453 -1.231 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.142 -6.240 0.502 1.00 0.00 H new ATOM 815 N VAL A 55 3.196 -3.627 -1.764 1.00 0.00 N ATOM 816 CA VAL A 55 4.163 -3.021 -2.669 1.00 0.00 C ATOM 817 C VAL A 55 5.404 -3.912 -2.579 1.00 0.00 C ATOM 818 O VAL A 55 6.135 -3.811 -1.595 1.00 0.00 O ATOM 819 CB VAL A 55 4.420 -1.562 -2.223 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.324 -0.830 -3.220 1.00 0.00 C ATOM 821 CG2 VAL A 55 3.106 -0.784 -2.074 1.00 0.00 C ATOM 0 H VAL A 55 3.466 -3.522 -0.786 1.00 0.00 H new ATOM 0 HA VAL A 55 3.828 -2.962 -3.705 1.00 0.00 H new ATOM 0 HB VAL A 55 4.918 -1.610 -1.254 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.487 0.193 -2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.282 -1.346 -3.290 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.848 -0.815 -4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.321 0.237 -1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.583 -0.767 -3.030 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.479 -1.269 -1.326 1.00 0.00 H new ATOM 831 N THR A 56 5.616 -4.788 -3.564 1.00 0.00 N ATOM 832 CA THR A 56 6.733 -5.733 -3.620 1.00 0.00 C ATOM 833 C THR A 56 7.836 -5.211 -4.548 1.00 0.00 C ATOM 834 O THR A 56 7.631 -5.132 -5.764 1.00 0.00 O ATOM 835 CB THR A 56 6.174 -7.101 -4.049 1.00 0.00 C ATOM 836 OG1 THR A 56 5.072 -7.455 -3.233 1.00 0.00 O ATOM 837 CG2 THR A 56 7.182 -8.234 -3.909 1.00 0.00 C ATOM 0 H THR A 56 4.995 -4.861 -4.370 1.00 0.00 H new ATOM 0 HA THR A 56 7.203 -5.845 -2.643 1.00 0.00 H new ATOM 0 HB THR A 56 5.900 -6.985 -5.098 1.00 0.00 H new ATOM 0 HG1 THR A 56 4.723 -8.326 -3.515 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.724 -9.170 -4.228 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.052 -8.026 -4.531 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.492 -8.318 -2.867 1.00 0.00 H new ATOM 845 N GLU A 57 8.984 -4.815 -3.988 1.00 0.00 N ATOM 846 CA GLU A 57 10.141 -4.273 -4.707 1.00 0.00 C ATOM 847 C GLU A 57 11.276 -5.283 -4.825 1.00 0.00 C ATOM 848 O GLU A 57 11.561 -5.989 -3.836 1.00 0.00 O ATOM 849 CB GLU A 57 10.598 -3.004 -3.973 1.00 0.00 C ATOM 850 CG GLU A 57 11.806 -2.335 -4.639 1.00 0.00 C ATOM 851 CD GLU A 57 12.129 -0.954 -4.051 1.00 0.00 C ATOM 852 OE1 GLU A 57 11.858 -0.676 -2.854 1.00 0.00 O ATOM 853 OE2 GLU A 57 12.856 -0.177 -4.706 1.00 0.00 O ATOM 0 H GLU A 57 9.138 -4.866 -2.981 1.00 0.00 H new ATOM 0 HA GLU A 57 9.850 -4.036 -5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.771 -2.295 -3.934 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.850 -3.256 -2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.677 -2.982 -4.532 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.614 -2.233 -5.707 1.00 0.00 H new