USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 412 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 24 ASN : amide:sc= 0.17 K(o=-0.87,f=-7.1!) USER MOD Set 1.2: A 31 GLN : amide:sc= -1.04 K(o=-0.87,f=0.75) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -37:sc= 0.468 USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -1.12 (180deg=-1.44!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 150:sc= -0.0198 (180deg=-1.14) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 168:sc= 0.0505 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 1.04 K(o=1,f=-7.2!) USER MOD Single : A 44 ASN : amide:sc= -0.188 K(o=-0.19,f=-4.3!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0.698 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 77:sc= 0.924 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.478 5.867 10.031 1.00 1.07 N ATOM 26 CA PRO A 2 -7.235 6.317 8.872 1.00 0.98 C ATOM 27 C PRO A 2 -8.155 5.207 8.347 1.00 0.72 C ATOM 28 O PRO A 2 -8.037 4.046 8.744 1.00 0.70 O ATOM 29 CB PRO A 2 -6.201 6.677 7.801 1.00 1.04 C ATOM 30 CG PRO A 2 -4.834 6.286 8.369 1.00 0.99 C ATOM 31 CD PRO A 2 -5.127 5.499 9.646 1.00 1.02 C ATOM 0 HA PRO A 2 -7.868 7.165 9.133 1.00 0.98 H new ATOM 0 HB2 PRO A 2 -6.402 6.143 6.872 1.00 1.04 H new ATOM 0 HB3 PRO A 2 -6.235 7.742 7.571 1.00 1.04 H new ATOM 0 HG2 PRO A 2 -4.272 5.682 7.657 1.00 0.99 H new ATOM 0 HG3 PRO A 2 -4.232 7.169 8.583 1.00 0.99 H new ATOM 0 HD2 PRO A 2 -5.048 4.426 9.472 1.00 1.02 H new ATOM 0 HD3 PRO A 2 -4.414 5.748 10.432 1.00 1.02 H new ATOM 39 N ASP A 3 -9.025 5.585 7.408 1.00 0.82 N ATOM 40 CA ASP A 3 -9.927 4.768 6.621 1.00 0.68 C ATOM 41 C ASP A 3 -9.225 4.260 5.363 1.00 0.60 C ATOM 42 O ASP A 3 -9.330 3.085 5.010 1.00 0.49 O ATOM 43 CB ASP A 3 -11.145 5.631 6.243 1.00 0.76 C ATOM 44 CG ASP A 3 -10.782 6.855 5.400 1.00 2.70 C ATOM 45 OD1 ASP A 3 -9.647 7.363 5.588 1.00 4.08 O ATOM 46 OD2 ASP A 3 -11.625 7.251 4.571 1.00 3.59 O ATOM 0 H ASP A 3 -9.118 6.571 7.162 1.00 0.82 H new ATOM 0 HA ASP A 3 -10.246 3.900 7.198 1.00 0.68 H new ATOM 0 HB2 ASP A 3 -11.859 5.018 5.692 1.00 0.76 H new ATOM 0 HB3 ASP A 3 -11.644 5.961 7.154 1.00 0.76 H new ATOM 51 N PHE A 4 -8.455 5.131 4.708 1.00 0.74 N ATOM 52 CA PHE A 4 -7.658 4.744 3.552 1.00 0.73 C ATOM 53 C PHE A 4 -6.749 3.571 3.897 1.00 0.65 C ATOM 54 O PHE A 4 -6.383 2.802 3.024 1.00 0.62 O ATOM 55 CB PHE A 4 -6.828 5.909 3.013 1.00 0.83 C ATOM 56 CG PHE A 4 -5.600 6.246 3.842 1.00 0.84 C ATOM 57 CD1 PHE A 4 -4.443 5.444 3.764 1.00 0.87 C ATOM 58 CD2 PHE A 4 -5.586 7.404 4.642 1.00 0.90 C ATOM 59 CE1 PHE A 4 -3.313 5.745 4.539 1.00 1.02 C ATOM 60 CE2 PHE A 4 -4.421 7.755 5.349 1.00 1.07 C ATOM 61 CZ PHE A 4 -3.295 6.915 5.318 1.00 1.17 C ATOM 0 H PHE A 4 -8.369 6.115 4.964 1.00 0.74 H new ATOM 0 HA PHE A 4 -8.353 4.441 2.769 1.00 0.73 H new ATOM 0 HB2 PHE A 4 -6.511 5.673 1.997 1.00 0.83 H new ATOM 0 HB3 PHE A 4 -7.463 6.793 2.952 1.00 0.83 H new ATOM 0 HD1 PHE A 4 -4.427 4.591 3.102 1.00 0.87 H new ATOM 0 HD2 PHE A 4 -6.468 8.023 4.713 1.00 0.90 H new ATOM 0 HE1 PHE A 4 -2.461 5.081 4.537 1.00 1.02 H new ATOM 0 HE2 PHE A 4 -4.392 8.673 5.917 1.00 1.07 H new ATOM 0 HZ PHE A 4 -2.416 7.168 5.892 1.00 1.17 H new ATOM 71 N CYS A 5 -6.362 3.415 5.165 1.00 0.70 N ATOM 72 CA CYS A 5 -5.496 2.318 5.568 1.00 0.75 C ATOM 73 C CYS A 5 -6.108 0.961 5.205 1.00 0.66 C ATOM 74 O CYS A 5 -5.392 -0.027 5.083 1.00 0.91 O ATOM 75 CB CYS A 5 -5.198 2.423 7.060 1.00 0.94 C ATOM 76 SG CYS A 5 -4.159 1.080 7.667 1.00 1.32 S ATOM 0 H CYS A 5 -6.637 4.037 5.925 1.00 0.70 H new ATOM 0 HA CYS A 5 -4.556 2.392 5.022 1.00 0.75 H new ATOM 0 HB2 CYS A 5 -4.706 3.375 7.261 1.00 0.94 H new ATOM 0 HB3 CYS A 5 -6.137 2.427 7.613 1.00 0.94 H new ATOM 81 N LEU A 6 -7.428 0.905 5.008 1.00 0.47 N ATOM 82 CA LEU A 6 -8.127 -0.315 4.649 1.00 0.47 C ATOM 83 C LEU A 6 -8.363 -0.413 3.131 1.00 0.45 C ATOM 84 O LEU A 6 -9.016 -1.353 2.683 1.00 0.61 O ATOM 85 CB LEU A 6 -9.434 -0.381 5.459 1.00 0.54 C ATOM 86 CG LEU A 6 -9.218 -0.160 6.978 1.00 0.66 C ATOM 87 CD1 LEU A 6 -9.722 1.202 7.459 1.00 0.67 C ATOM 88 CD2 LEU A 6 -9.904 -1.259 7.799 1.00 0.81 C ATOM 0 H LEU A 6 -8.040 1.716 5.096 1.00 0.47 H new ATOM 0 HA LEU A 6 -7.513 -1.180 4.899 1.00 0.47 H new ATOM 0 HB2 LEU A 6 -10.126 0.372 5.083 1.00 0.54 H new ATOM 0 HB3 LEU A 6 -9.903 -1.352 5.302 1.00 0.54 H new ATOM 0 HG LEU A 6 -8.139 -0.197 7.131 1.00 0.66 H new ATOM 0 HD11 LEU A 6 -9.543 1.299 8.530 1.00 0.67 H new ATOM 0 HD12 LEU A 6 -9.192 1.994 6.930 1.00 0.67 H new ATOM 0 HD13 LEU A 6 -10.790 1.285 7.260 1.00 0.67 H new ATOM 0 HD21 LEU A 6 -9.736 -1.079 8.861 1.00 0.81 H new ATOM 0 HD22 LEU A 6 -10.975 -1.251 7.595 1.00 0.81 H new ATOM 0 HD23 LEU A 6 -9.490 -2.229 7.526 1.00 0.81 H new ATOM 100 N GLU A 7 -7.860 0.538 2.329 1.00 0.40 N ATOM 101 CA GLU A 7 -8.127 0.598 0.899 1.00 0.45 C ATOM 102 C GLU A 7 -7.369 -0.504 0.146 1.00 0.40 C ATOM 103 O GLU A 7 -6.264 -0.870 0.557 1.00 0.48 O ATOM 104 CB GLU A 7 -7.810 2.003 0.353 1.00 0.67 C ATOM 105 CG GLU A 7 -6.334 2.296 0.060 1.00 1.41 C ATOM 106 CD GLU A 7 -6.076 3.779 -0.217 1.00 1.61 C ATOM 107 OE1 GLU A 7 -6.883 4.367 -0.973 1.00 1.87 O ATOM 108 OE2 GLU A 7 -5.056 4.311 0.286 1.00 2.83 O ATOM 0 H GLU A 7 -7.254 1.287 2.664 1.00 0.40 H new ATOM 0 HA GLU A 7 -9.189 0.414 0.734 1.00 0.45 H new ATOM 0 HB2 GLU A 7 -8.378 2.150 -0.566 1.00 0.67 H new ATOM 0 HB3 GLU A 7 -8.170 2.739 1.072 1.00 0.67 H new ATOM 0 HG2 GLU A 7 -5.728 1.977 0.908 1.00 1.41 H new ATOM 0 HG3 GLU A 7 -6.014 1.708 -0.800 1.00 1.41 H new ATOM 115 N PRO A 8 -7.943 -1.035 -0.948 1.00 0.44 N ATOM 116 CA PRO A 8 -7.326 -2.093 -1.730 1.00 0.43 C ATOM 117 C PRO A 8 -6.110 -1.579 -2.518 1.00 0.42 C ATOM 118 O PRO A 8 -6.051 -0.400 -2.867 1.00 0.53 O ATOM 119 CB PRO A 8 -8.429 -2.599 -2.668 1.00 0.51 C ATOM 120 CG PRO A 8 -9.312 -1.369 -2.863 1.00 0.58 C ATOM 121 CD PRO A 8 -9.248 -0.693 -1.494 1.00 0.61 C ATOM 0 HA PRO A 8 -6.942 -2.890 -1.093 1.00 0.43 H new ATOM 0 HB2 PRO A 8 -8.021 -2.956 -3.614 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -8.984 -3.427 -2.227 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -8.935 -0.720 -3.654 1.00 0.58 H new ATOM 0 HG3 PRO A 8 -10.332 -1.641 -3.134 1.00 0.58 H new ATOM 0 HD2 PRO A 8 -9.364 0.387 -1.585 1.00 0.61 H new ATOM 0 HD3 PRO A 8 -10.049 -1.046 -0.845 1.00 0.61 H new ATOM 129 N PRO A 9 -5.148 -2.460 -2.830 1.00 0.38 N ATOM 130 CA PRO A 9 -3.944 -2.113 -3.570 1.00 0.43 C ATOM 131 C PRO A 9 -4.272 -1.809 -5.042 1.00 0.51 C ATOM 132 O PRO A 9 -4.760 -2.679 -5.759 1.00 0.78 O ATOM 133 CB PRO A 9 -3.028 -3.332 -3.420 1.00 0.44 C ATOM 134 CG PRO A 9 -3.984 -4.504 -3.204 1.00 0.42 C ATOM 135 CD PRO A 9 -5.146 -3.864 -2.450 1.00 0.38 C ATOM 0 HA PRO A 9 -3.466 -1.210 -3.192 1.00 0.43 H new ATOM 0 HB2 PRO A 9 -2.414 -3.479 -4.309 1.00 0.44 H new ATOM 0 HB3 PRO A 9 -2.346 -3.215 -2.577 1.00 0.44 H new ATOM 0 HG2 PRO A 9 -4.307 -4.940 -4.149 1.00 0.42 H new ATOM 0 HG3 PRO A 9 -3.519 -5.303 -2.626 1.00 0.42 H new ATOM 0 HD2 PRO A 9 -6.091 -4.340 -2.713 1.00 0.38 H new ATOM 0 HD3 PRO A 9 -5.021 -3.976 -1.373 1.00 0.38 H new ATOM 143 N TYR A 10 -4.003 -0.576 -5.490 1.00 0.64 N ATOM 144 CA TYR A 10 -4.327 -0.074 -6.826 1.00 0.70 C ATOM 145 C TYR A 10 -3.038 0.230 -7.599 1.00 0.64 C ATOM 146 O TYR A 10 -2.227 1.019 -7.118 1.00 0.65 O ATOM 147 CB TYR A 10 -5.156 1.204 -6.650 1.00 0.79 C ATOM 148 CG TYR A 10 -5.553 1.910 -7.931 1.00 1.13 C ATOM 149 CD1 TYR A 10 -6.466 1.302 -8.811 1.00 2.03 C ATOM 150 CD2 TYR A 10 -5.080 3.209 -8.202 1.00 0.94 C ATOM 151 CE1 TYR A 10 -6.899 1.983 -9.961 1.00 2.50 C ATOM 152 CE2 TYR A 10 -5.555 3.909 -9.323 1.00 1.48 C ATOM 153 CZ TYR A 10 -6.452 3.292 -10.209 1.00 2.16 C ATOM 154 OH TYR A 10 -6.847 3.953 -11.333 1.00 2.71 O ATOM 0 H TYR A 10 -3.537 0.122 -4.910 1.00 0.64 H new ATOM 0 HA TYR A 10 -4.890 -0.817 -7.391 1.00 0.70 H new ATOM 0 HB2 TYR A 10 -6.062 0.954 -6.098 1.00 0.79 H new ATOM 0 HB3 TYR A 10 -4.589 1.901 -6.033 1.00 0.79 H new ATOM 0 HD1 TYR A 10 -6.835 0.309 -8.602 1.00 2.03 H new ATOM 0 HD2 TYR A 10 -4.352 3.666 -7.548 1.00 0.94 H new ATOM 0 HE1 TYR A 10 -7.574 1.501 -10.653 1.00 2.50 H new ATOM 0 HE2 TYR A 10 -5.230 4.923 -9.504 1.00 1.48 H new ATOM 0 HH TYR A 10 -6.445 4.847 -11.345 1.00 2.71 H new ATOM 164 N THR A 11 -2.830 -0.372 -8.784 1.00 0.66 N ATOM 165 CA THR A 11 -1.553 -0.218 -9.489 1.00 0.60 C ATOM 166 C THR A 11 -1.528 1.121 -10.227 1.00 0.62 C ATOM 167 O THR A 11 -0.479 1.764 -10.275 1.00 0.63 O ATOM 168 CB THR A 11 -1.248 -1.434 -10.396 1.00 0.68 C ATOM 169 OG1 THR A 11 -0.665 -2.500 -9.673 1.00 0.78 O ATOM 170 CG2 THR A 11 -0.288 -1.180 -11.559 1.00 0.68 C ATOM 0 H THR A 11 -3.516 -0.957 -9.262 1.00 0.66 H new ATOM 0 HA THR A 11 -0.741 -0.199 -8.762 1.00 0.60 H new ATOM 0 HB THR A 11 -2.237 -1.666 -10.791 1.00 0.68 H new ATOM 0 HG1 THR A 11 -0.060 -2.140 -8.991 1.00 0.78 H new ATOM 0 HG21 THR A 11 -0.149 -2.102 -12.124 1.00 0.68 H new ATOM 0 HG22 THR A 11 -0.703 -0.413 -12.212 1.00 0.68 H new ATOM 0 HG23 THR A 11 0.674 -0.845 -11.170 1.00 0.68 H new ATOM 178 N GLY A 12 -2.672 1.537 -10.778 1.00 0.73 N ATOM 179 CA GLY A 12 -2.826 2.829 -11.431 1.00 0.77 C ATOM 180 C GLY A 12 -2.718 2.781 -12.960 1.00 0.89 C ATOM 181 O GLY A 12 -2.484 1.728 -13.565 1.00 1.09 O ATOM 0 H GLY A 12 -3.524 0.976 -10.780 1.00 0.73 H new ATOM 0 HA2 GLY A 12 -3.796 3.246 -11.160 1.00 0.77 H new ATOM 0 HA3 GLY A 12 -2.067 3.510 -11.046 1.00 0.77 H new ATOM 185 N PRO A 13 -2.911 3.940 -13.614 1.00 1.13 N ATOM 186 CA PRO A 13 -2.794 4.084 -15.050 1.00 1.47 C ATOM 187 C PRO A 13 -1.330 4.009 -15.496 1.00 1.19 C ATOM 188 O PRO A 13 -1.094 3.553 -16.611 1.00 1.48 O ATOM 189 CB PRO A 13 -3.493 5.391 -15.408 1.00 1.98 C ATOM 190 CG PRO A 13 -3.312 6.233 -14.150 1.00 1.90 C ATOM 191 CD PRO A 13 -3.290 5.204 -13.014 1.00 1.40 C ATOM 0 HA PRO A 13 -3.274 3.266 -15.587 1.00 1.47 H new ATOM 0 HB2 PRO A 13 -3.041 5.865 -16.279 1.00 1.98 H new ATOM 0 HB3 PRO A 13 -4.546 5.235 -15.641 1.00 1.98 H new ATOM 0 HG2 PRO A 13 -2.387 6.809 -14.185 1.00 1.90 H new ATOM 0 HG3 PRO A 13 -4.127 6.946 -14.027 1.00 1.90 H new ATOM 0 HD2 PRO A 13 -2.580 5.495 -12.240 1.00 1.40 H new ATOM 0 HD3 PRO A 13 -4.268 5.130 -12.538 1.00 1.40 H new ATOM 199 N CYS A 14 -0.346 4.161 -14.597 1.00 1.49 N ATOM 200 CA CYS A 14 1.029 3.780 -14.930 1.00 0.94 C ATOM 201 C CYS A 14 1.230 2.257 -14.978 1.00 0.98 C ATOM 202 O CYS A 14 0.542 1.497 -14.301 1.00 1.60 O ATOM 203 CB CYS A 14 2.026 4.432 -13.986 1.00 1.17 C ATOM 204 SG CYS A 14 2.272 6.196 -14.315 1.00 2.27 S ATOM 0 H CYS A 14 -0.474 4.536 -13.657 1.00 1.49 H new ATOM 0 HA CYS A 14 1.216 4.152 -15.937 1.00 0.94 H new ATOM 0 HB2 CYS A 14 1.681 4.305 -12.960 1.00 1.17 H new ATOM 0 HB3 CYS A 14 2.983 3.917 -14.067 1.00 1.17 H new ATOM 209 N LYS A 15 2.071 1.810 -15.922 1.00 0.86 N ATOM 210 CA LYS A 15 2.289 0.413 -16.309 1.00 1.28 C ATOM 211 C LYS A 15 3.735 0.042 -15.963 1.00 1.10 C ATOM 212 O LYS A 15 4.491 -0.438 -16.807 1.00 1.59 O ATOM 213 CB LYS A 15 1.996 0.200 -17.816 1.00 1.76 C ATOM 214 CG LYS A 15 0.574 -0.252 -18.175 1.00 2.41 C ATOM 215 CD LYS A 15 -0.473 0.863 -18.292 1.00 3.67 C ATOM 216 CE LYS A 15 -1.727 0.559 -17.455 1.00 5.81 C ATOM 217 NZ LYS A 15 -1.509 0.889 -16.032 1.00 7.47 N ATOM 0 H LYS A 15 2.649 2.452 -16.465 1.00 0.86 H new ATOM 0 HA LYS A 15 1.604 -0.236 -15.763 1.00 1.28 H new ATOM 0 HB2 LYS A 15 2.201 1.134 -18.340 1.00 1.76 H new ATOM 0 HB3 LYS A 15 2.698 -0.541 -18.200 1.00 1.76 H new ATOM 0 HG2 LYS A 15 0.612 -0.789 -19.123 1.00 2.41 H new ATOM 0 HG3 LYS A 15 0.238 -0.962 -17.420 1.00 2.41 H new ATOM 0 HD2 LYS A 15 -0.037 1.807 -17.964 1.00 3.67 H new ATOM 0 HD3 LYS A 15 -0.755 0.988 -19.337 1.00 3.67 H new ATOM 0 HE2 LYS A 15 -2.572 1.131 -17.839 1.00 5.81 H new ATOM 0 HE3 LYS A 15 -1.986 -0.495 -17.552 1.00 5.81 H new ATOM 0 HZ1 LYS A 15 -2.427 0.970 -15.550 1.00 7.47 H new ATOM 0 HZ2 LYS A 15 -0.947 0.137 -15.583 1.00 7.47 H new ATOM 0 HZ3 LYS A 15 -0.999 1.792 -15.959 1.00 7.47 H new ATOM 231 N ALA A 16 4.104 0.236 -14.700 1.00 0.91 N ATOM 232 CA ALA A 16 5.356 -0.214 -14.110 1.00 0.78 C ATOM 233 C ALA A 16 5.027 -1.266 -13.049 1.00 0.77 C ATOM 234 O ALA A 16 3.860 -1.628 -12.910 1.00 0.83 O ATOM 235 CB ALA A 16 6.128 1.000 -13.589 1.00 0.79 C ATOM 0 H ALA A 16 3.512 0.732 -14.034 1.00 0.91 H new ATOM 0 HA ALA A 16 6.014 -0.693 -14.835 1.00 0.78 H new ATOM 0 HB1 ALA A 16 7.068 0.671 -13.145 1.00 0.79 H new ATOM 0 HB2 ALA A 16 6.335 1.681 -14.414 1.00 0.79 H new ATOM 0 HB3 ALA A 16 5.532 1.514 -12.835 1.00 0.79 H new ATOM 241 N ARG A 17 6.039 -1.833 -12.379 1.00 0.73 N ATOM 242 CA ARG A 17 5.848 -2.890 -11.399 1.00 0.77 C ATOM 243 C ARG A 17 6.712 -2.642 -10.151 1.00 0.92 C ATOM 244 O ARG A 17 7.525 -3.464 -9.738 1.00 1.93 O ATOM 245 CB ARG A 17 6.149 -4.270 -11.993 1.00 0.75 C ATOM 246 CG ARG A 17 5.796 -4.561 -13.460 1.00 1.10 C ATOM 247 CD ARG A 17 6.973 -4.203 -14.384 1.00 1.90 C ATOM 248 NE ARG A 17 6.753 -4.591 -15.790 1.00 2.82 N ATOM 249 CZ ARG A 17 6.085 -3.840 -16.679 1.00 3.43 C ATOM 250 NH1 ARG A 17 5.300 -2.865 -16.225 1.00 3.21 N ATOM 251 NH2 ARG A 17 6.213 -4.050 -17.993 1.00 4.82 N ATOM 0 H ARG A 17 7.014 -1.564 -12.508 1.00 0.73 H new ATOM 0 HA ARG A 17 4.799 -2.875 -11.104 1.00 0.77 H new ATOM 0 HB2 ARG A 17 7.217 -4.450 -11.873 1.00 0.75 H new ATOM 0 HB3 ARG A 17 5.631 -5.008 -11.381 1.00 0.75 H new ATOM 0 HG2 ARG A 17 5.543 -5.615 -13.576 1.00 1.10 H new ATOM 0 HG3 ARG A 17 4.914 -3.988 -13.748 1.00 1.10 H new ATOM 0 HD2 ARG A 17 7.150 -3.129 -14.335 1.00 1.90 H new ATOM 0 HD3 ARG A 17 7.875 -4.692 -14.017 1.00 1.90 H new ATOM 0 HE ARG A 17 7.131 -5.484 -16.106 1.00 2.82 H new ATOM 0 HH11 ARG A 17 5.217 -2.703 -15.221 1.00 3.21 H new ATOM 0 HH12 ARG A 17 4.782 -2.280 -16.881 1.00 3.21 H new ATOM 0 HH21 ARG A 17 6.826 -4.791 -18.334 1.00 4.82 H new ATOM 0 HH22 ARG A 17 5.698 -3.470 -18.655 1.00 4.82 H new ATOM 265 N ILE A 18 6.537 -1.482 -9.547 1.00 0.35 N ATOM 266 CA ILE A 18 7.268 -1.050 -8.368 1.00 0.34 C ATOM 267 C ILE A 18 6.730 -1.811 -7.158 1.00 0.29 C ATOM 268 O ILE A 18 5.586 -1.600 -6.765 1.00 0.25 O ATOM 269 CB ILE A 18 7.119 0.474 -8.188 1.00 0.34 C ATOM 270 CG1 ILE A 18 7.527 1.201 -9.481 1.00 0.41 C ATOM 271 CG2 ILE A 18 7.937 0.949 -6.973 1.00 0.38 C ATOM 272 CD1 ILE A 18 7.303 2.714 -9.421 1.00 0.53 C ATOM 0 H ILE A 18 5.861 -0.791 -9.873 1.00 0.35 H new ATOM 0 HA ILE A 18 8.331 -1.265 -8.477 1.00 0.34 H new ATOM 0 HB ILE A 18 6.075 0.717 -7.991 1.00 0.34 H new ATOM 0 HG12 ILE A 18 8.580 1.004 -9.684 1.00 0.41 H new ATOM 0 HG13 ILE A 18 6.959 0.789 -10.316 1.00 0.41 H new ATOM 0 HG21 ILE A 18 7.823 2.027 -6.857 1.00 0.38 H new ATOM 0 HG22 ILE A 18 7.578 0.447 -6.074 1.00 0.38 H new ATOM 0 HG23 ILE A 18 8.989 0.710 -7.127 1.00 0.38 H new ATOM 0 HD11 ILE A 18 7.611 3.165 -10.364 1.00 0.53 H new ATOM 0 HD12 ILE A 18 6.246 2.919 -9.249 1.00 0.53 H new ATOM 0 HD13 ILE A 18 7.892 3.137 -8.607 1.00 0.53 H new ATOM 284 N ILE A 19 7.533 -2.693 -6.559 1.00 0.34 N ATOM 285 CA ILE A 19 7.157 -3.346 -5.312 1.00 0.31 C ATOM 286 C ILE A 19 6.860 -2.273 -4.258 1.00 0.31 C ATOM 287 O ILE A 19 7.671 -1.375 -4.031 1.00 0.40 O ATOM 288 CB ILE A 19 8.249 -4.327 -4.845 1.00 0.36 C ATOM 289 CG1 ILE A 19 8.544 -5.427 -5.885 1.00 0.39 C ATOM 290 CG2 ILE A 19 7.870 -4.956 -3.496 1.00 0.38 C ATOM 291 CD1 ILE A 19 7.409 -6.439 -6.084 1.00 0.37 C ATOM 0 H ILE A 19 8.446 -2.969 -6.920 1.00 0.34 H new ATOM 0 HA ILE A 19 6.257 -3.941 -5.469 1.00 0.31 H new ATOM 0 HB ILE A 19 9.163 -3.746 -4.726 1.00 0.36 H new ATOM 0 HG12 ILE A 19 8.763 -4.954 -6.842 1.00 0.39 H new ATOM 0 HG13 ILE A 19 9.443 -5.964 -5.581 1.00 0.39 H new ATOM 0 HG21 ILE A 19 8.654 -5.646 -3.183 1.00 0.38 H new ATOM 0 HG22 ILE A 19 7.757 -4.172 -2.748 1.00 0.38 H new ATOM 0 HG23 ILE A 19 6.930 -5.498 -3.598 1.00 0.38 H new ATOM 0 HD11 ILE A 19 7.704 -7.174 -6.832 1.00 0.37 H new ATOM 0 HD12 ILE A 19 7.202 -6.944 -5.140 1.00 0.37 H new ATOM 0 HD13 ILE A 19 6.512 -5.919 -6.421 1.00 0.37 H new ATOM 303 N ARG A 20 5.682 -2.357 -3.640 1.00 0.27 N ATOM 304 CA ARG A 20 5.186 -1.437 -2.630 1.00 0.29 C ATOM 305 C ARG A 20 4.523 -2.237 -1.518 1.00 0.26 C ATOM 306 O ARG A 20 4.415 -3.456 -1.636 1.00 0.27 O ATOM 307 CB ARG A 20 4.198 -0.464 -3.290 1.00 0.37 C ATOM 308 CG ARG A 20 4.919 0.718 -3.950 1.00 0.33 C ATOM 309 CD ARG A 20 5.644 1.542 -2.880 1.00 0.54 C ATOM 310 NE ARG A 20 5.856 2.938 -3.288 1.00 1.34 N ATOM 311 CZ ARG A 20 5.857 3.971 -2.428 1.00 2.28 C ATOM 312 NH1 ARG A 20 5.731 3.743 -1.117 1.00 2.90 N ATOM 313 NH2 ARG A 20 5.977 5.222 -2.888 1.00 3.05 N ATOM 0 H ARG A 20 5.020 -3.106 -3.843 1.00 0.27 H new ATOM 0 HA ARG A 20 6.000 -0.857 -2.195 1.00 0.29 H new ATOM 0 HB2 ARG A 20 3.610 -0.995 -4.038 1.00 0.37 H new ATOM 0 HB3 ARG A 20 3.499 -0.091 -2.541 1.00 0.37 H new ATOM 0 HG2 ARG A 20 5.633 0.354 -4.689 1.00 0.33 H new ATOM 0 HG3 ARG A 20 4.202 1.344 -4.481 1.00 0.33 H new ATOM 0 HD2 ARG A 20 5.065 1.521 -1.957 1.00 0.54 H new ATOM 0 HD3 ARG A 20 6.607 1.081 -2.663 1.00 0.54 H new ATOM 0 HE ARG A 20 6.011 3.133 -4.277 1.00 1.34 H new ATOM 0 HH11 ARG A 20 5.635 2.788 -0.772 1.00 2.90 H new ATOM 0 HH12 ARG A 20 5.731 4.524 -0.461 1.00 2.90 H new ATOM 0 HH21 ARG A 20 6.068 5.390 -3.890 1.00 3.05 H new ATOM 0 HH22 ARG A 20 5.978 6.007 -2.237 1.00 3.05 H new ATOM 327 N TYR A 21 4.107 -1.568 -0.434 1.00 0.27 N ATOM 328 CA TYR A 21 3.445 -2.214 0.692 1.00 0.27 C ATOM 329 C TYR A 21 2.180 -1.453 1.063 1.00 0.25 C ATOM 330 O TYR A 21 2.034 -0.286 0.708 1.00 0.26 O ATOM 331 CB TYR A 21 4.343 -2.347 1.936 1.00 0.29 C ATOM 332 CG TYR A 21 5.785 -2.813 1.758 1.00 0.35 C ATOM 333 CD1 TYR A 21 6.674 -2.145 0.893 1.00 0.37 C ATOM 334 CD2 TYR A 21 6.268 -3.895 2.522 1.00 0.43 C ATOM 335 CE1 TYR A 21 7.914 -2.721 0.575 1.00 0.46 C ATOM 336 CE2 TYR A 21 7.567 -4.390 2.305 1.00 0.52 C ATOM 337 CZ TYR A 21 8.361 -3.847 1.281 1.00 0.53 C ATOM 338 OH TYR A 21 9.558 -4.416 0.965 1.00 0.66 O ATOM 0 H TYR A 21 4.224 -0.561 -0.320 1.00 0.27 H new ATOM 0 HA TYR A 21 3.202 -3.224 0.363 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.369 -1.375 2.429 1.00 0.29 H new ATOM 0 HB3 TYR A 21 3.855 -3.039 2.622 1.00 0.29 H new ATOM 0 HD1 TYR A 21 6.401 -1.188 0.474 1.00 0.37 H new ATOM 0 HD2 TYR A 21 5.639 -4.345 3.276 1.00 0.43 H new ATOM 0 HE1 TYR A 21 8.522 -2.298 -0.211 1.00 0.46 H new ATOM 0 HE2 TYR A 21 7.953 -5.186 2.924 1.00 0.52 H new ATOM 0 HH TYR A 21 9.719 -5.186 1.550 1.00 0.66 H new ATOM 348 N PHE A 22 1.294 -2.125 1.792 1.00 0.26 N ATOM 349 CA PHE A 22 -0.014 -1.632 2.204 1.00 0.27 C ATOM 350 C PHE A 22 -0.410 -2.368 3.473 1.00 0.29 C ATOM 351 O PHE A 22 -0.037 -3.529 3.642 1.00 0.31 O ATOM 352 CB PHE A 22 -1.097 -1.837 1.125 1.00 0.31 C ATOM 353 CG PHE A 22 -1.572 -3.260 0.866 1.00 0.32 C ATOM 354 CD1 PHE A 22 -0.684 -4.249 0.407 1.00 0.30 C ATOM 355 CD2 PHE A 22 -2.936 -3.578 1.027 1.00 0.43 C ATOM 356 CE1 PHE A 22 -1.146 -5.549 0.138 1.00 0.33 C ATOM 357 CE2 PHE A 22 -3.400 -4.872 0.738 1.00 0.43 C ATOM 358 CZ PHE A 22 -2.507 -5.859 0.292 1.00 0.36 C ATOM 0 H PHE A 22 1.478 -3.071 2.126 1.00 0.26 H new ATOM 0 HA PHE A 22 0.059 -0.557 2.369 1.00 0.27 H new ATOM 0 HB2 PHE A 22 -1.965 -1.238 1.402 1.00 0.31 H new ATOM 0 HB3 PHE A 22 -0.717 -1.433 0.186 1.00 0.31 H new ATOM 0 HD1 PHE A 22 0.359 -4.008 0.260 1.00 0.30 H new ATOM 0 HD2 PHE A 22 -3.627 -2.824 1.374 1.00 0.43 H new ATOM 0 HE1 PHE A 22 -0.453 -6.311 -0.188 1.00 0.33 H new ATOM 0 HE2 PHE A 22 -4.447 -5.108 0.859 1.00 0.43 H new ATOM 0 HZ PHE A 22 -2.865 -6.853 0.068 1.00 0.36 H new ATOM 368 N TYR A 23 -1.172 -1.722 4.353 1.00 0.32 N ATOM 369 CA TYR A 23 -1.916 -2.440 5.365 1.00 0.33 C ATOM 370 C TYR A 23 -3.052 -3.188 4.671 1.00 0.34 C ATOM 371 O TYR A 23 -3.905 -2.573 4.028 1.00 0.44 O ATOM 372 CB TYR A 23 -2.449 -1.475 6.419 1.00 0.39 C ATOM 373 CG TYR A 23 -3.099 -2.162 7.608 1.00 0.48 C ATOM 374 CD1 TYR A 23 -2.286 -2.722 8.610 1.00 1.07 C ATOM 375 CD2 TYR A 23 -4.500 -2.167 7.764 1.00 0.49 C ATOM 376 CE1 TYR A 23 -2.861 -3.201 9.799 1.00 1.17 C ATOM 377 CE2 TYR A 23 -5.072 -2.612 8.969 1.00 0.60 C ATOM 378 CZ TYR A 23 -4.253 -3.150 9.975 1.00 0.71 C ATOM 379 OH TYR A 23 -4.805 -3.602 11.137 1.00 0.89 O ATOM 0 H TYR A 23 -1.285 -0.709 4.380 1.00 0.32 H new ATOM 0 HA TYR A 23 -1.271 -3.152 5.880 1.00 0.33 H new ATOM 0 HB2 TYR A 23 -1.629 -0.852 6.775 1.00 0.39 H new ATOM 0 HB3 TYR A 23 -3.176 -0.809 5.954 1.00 0.39 H new ATOM 0 HD1 TYR A 23 -1.218 -2.784 8.465 1.00 1.07 H new ATOM 0 HD2 TYR A 23 -5.134 -1.829 6.958 1.00 0.49 H new ATOM 0 HE1 TYR A 23 -2.233 -3.608 10.577 1.00 1.17 H new ATOM 0 HE2 TYR A 23 -6.139 -2.540 9.121 1.00 0.60 H new ATOM 0 HH TYR A 23 -5.779 -3.496 11.100 1.00 0.89 H new ATOM 389 N ASN A 24 -3.055 -4.515 4.808 1.00 0.32 N ATOM 390 CA ASN A 24 -4.129 -5.361 4.324 1.00 0.37 C ATOM 391 C ASN A 24 -5.088 -5.597 5.469 1.00 0.32 C ATOM 392 O ASN A 24 -4.874 -6.504 6.275 1.00 0.39 O ATOM 393 CB ASN A 24 -3.557 -6.687 3.837 1.00 0.47 C ATOM 394 CG ASN A 24 -4.588 -7.690 3.350 1.00 0.65 C ATOM 395 OD1 ASN A 24 -5.777 -7.400 3.266 1.00 0.71 O ATOM 396 ND2 ASN A 24 -4.126 -8.885 2.996 1.00 0.80 N ATOM 0 H ASN A 24 -2.302 -5.030 5.263 1.00 0.32 H new ATOM 0 HA ASN A 24 -4.648 -4.884 3.493 1.00 0.37 H new ATOM 0 HB2 ASN A 24 -2.855 -6.487 3.027 1.00 0.47 H new ATOM 0 HB3 ASN A 24 -2.987 -7.139 4.648 1.00 0.47 H new ATOM 0 HD21 ASN A 24 -4.767 -9.595 2.641 1.00 0.80 H new ATOM 0 HD22 ASN A 24 -3.131 -9.092 3.079 1.00 0.80 H new ATOM 403 N ALA A 25 -6.175 -4.828 5.500 1.00 0.29 N ATOM 404 CA ALA A 25 -7.294 -5.037 6.401 1.00 0.29 C ATOM 405 C ALA A 25 -7.735 -6.500 6.489 1.00 0.38 C ATOM 406 O ALA A 25 -8.311 -6.886 7.502 1.00 0.48 O ATOM 407 CB ALA A 25 -8.463 -4.172 5.938 1.00 0.56 C ATOM 0 H ALA A 25 -6.300 -4.025 4.883 1.00 0.29 H new ATOM 0 HA ALA A 25 -6.967 -4.754 7.401 1.00 0.29 H new ATOM 0 HB1 ALA A 25 -9.311 -4.319 6.606 1.00 0.56 H new ATOM 0 HB2 ALA A 25 -8.167 -3.123 5.952 1.00 0.56 H new ATOM 0 HB3 ALA A 25 -8.746 -4.455 4.924 1.00 0.56 H new ATOM 413 N LYS A 26 -7.485 -7.327 5.463 1.00 0.54 N ATOM 414 CA LYS A 26 -7.951 -8.709 5.521 1.00 0.78 C ATOM 415 C LYS A 26 -7.125 -9.510 6.535 1.00 1.02 C ATOM 416 O LYS A 26 -7.636 -10.449 7.137 1.00 1.40 O ATOM 417 CB LYS A 26 -7.942 -9.347 4.123 1.00 1.12 C ATOM 418 CG LYS A 26 -8.867 -10.574 4.071 1.00 1.49 C ATOM 419 CD LYS A 26 -8.670 -11.465 2.835 1.00 2.27 C ATOM 420 CE LYS A 26 -9.308 -10.940 1.538 1.00 2.40 C ATOM 421 NZ LYS A 26 -8.629 -9.749 0.986 1.00 3.63 N ATOM 0 H LYS A 26 -6.981 -7.071 4.614 1.00 0.54 H new ATOM 0 HA LYS A 26 -8.985 -8.720 5.866 1.00 0.78 H new ATOM 0 HB2 LYS A 26 -8.263 -8.614 3.383 1.00 1.12 H new ATOM 0 HB3 LYS A 26 -6.926 -9.642 3.860 1.00 1.12 H new ATOM 0 HG2 LYS A 26 -8.705 -11.174 4.966 1.00 1.49 H new ATOM 0 HG3 LYS A 26 -9.902 -10.235 4.098 1.00 1.49 H new ATOM 0 HD2 LYS A 26 -7.601 -11.595 2.668 1.00 2.27 H new ATOM 0 HD3 LYS A 26 -9.081 -12.451 3.049 1.00 2.27 H new ATOM 0 HE2 LYS A 26 -9.297 -11.733 0.791 1.00 2.40 H new ATOM 0 HE3 LYS A 26 -10.353 -10.696 1.729 1.00 2.40 H new ATOM 0 HZ1 LYS A 26 -8.728 -9.741 -0.049 1.00 3.63 H new ATOM 0 HZ2 LYS A 26 -9.060 -8.889 1.382 1.00 3.63 H new ATOM 0 HZ3 LYS A 26 -7.620 -9.777 1.237 1.00 3.63 H new ATOM 435 N ALA A 27 -5.848 -9.152 6.707 1.00 0.89 N ATOM 436 CA ALA A 27 -4.947 -9.783 7.666 1.00 1.18 C ATOM 437 C ALA A 27 -4.761 -8.913 8.910 1.00 1.17 C ATOM 438 O ALA A 27 -4.345 -9.405 9.955 1.00 1.51 O ATOM 439 CB ALA A 27 -3.597 -10.012 6.991 1.00 1.35 C ATOM 0 H ALA A 27 -5.408 -8.403 6.173 1.00 0.89 H new ATOM 0 HA ALA A 27 -5.380 -10.731 7.985 1.00 1.18 H new ATOM 0 HB1 ALA A 27 -2.913 -10.483 7.696 1.00 1.35 H new ATOM 0 HB2 ALA A 27 -3.729 -10.660 6.125 1.00 1.35 H new ATOM 0 HB3 ALA A 27 -3.184 -9.056 6.669 1.00 1.35 H new ATOM 445 N GLY A 28 -5.007 -7.608 8.783 1.00 0.94 N ATOM 446 CA GLY A 28 -4.683 -6.626 9.796 1.00 1.10 C ATOM 447 C GLY A 28 -3.167 -6.459 9.919 1.00 1.01 C ATOM 448 O GLY A 28 -2.668 -6.207 11.014 1.00 1.98 O ATOM 0 H GLY A 28 -5.445 -7.206 7.955 1.00 0.94 H new ATOM 0 HA2 GLY A 28 -5.140 -5.670 9.542 1.00 1.10 H new ATOM 0 HA3 GLY A 28 -5.099 -6.934 10.755 1.00 1.10 H new ATOM 452 N LEU A 29 -2.440 -6.579 8.800 1.00 0.42 N ATOM 453 CA LEU A 29 -0.980 -6.630 8.767 1.00 0.41 C ATOM 454 C LEU A 29 -0.488 -5.956 7.483 1.00 0.44 C ATOM 455 O LEU A 29 -1.216 -5.926 6.487 1.00 0.75 O ATOM 456 CB LEU A 29 -0.532 -8.106 8.837 1.00 0.85 C ATOM 457 CG LEU A 29 0.642 -8.424 9.779 1.00 1.09 C ATOM 458 CD1 LEU A 29 1.946 -7.705 9.418 1.00 2.23 C ATOM 459 CD2 LEU A 29 0.290 -8.155 11.247 1.00 2.81 C ATOM 0 H LEU A 29 -2.864 -6.644 7.875 1.00 0.42 H new ATOM 0 HA LEU A 29 -0.552 -6.099 9.617 1.00 0.41 H new ATOM 0 HB2 LEU A 29 -1.388 -8.708 9.143 1.00 0.85 H new ATOM 0 HB3 LEU A 29 -0.259 -8.428 7.832 1.00 0.85 H new ATOM 0 HG LEU A 29 0.819 -9.491 9.642 1.00 1.09 H new ATOM 0 HD11 LEU A 29 2.724 -7.982 10.130 1.00 2.23 H new ATOM 0 HD12 LEU A 29 2.254 -7.993 8.413 1.00 2.23 H new ATOM 0 HD13 LEU A 29 1.789 -6.627 9.454 1.00 2.23 H new ATOM 0 HD21 LEU A 29 1.148 -8.393 11.876 1.00 2.81 H new ATOM 0 HD22 LEU A 29 0.029 -7.104 11.372 1.00 2.81 H new ATOM 0 HD23 LEU A 29 -0.557 -8.776 11.538 1.00 2.81 H new ATOM 471 N CYS A 30 0.735 -5.418 7.507 1.00 0.25 N ATOM 472 CA CYS A 30 1.369 -4.756 6.379 1.00 0.26 C ATOM 473 C CYS A 30 1.968 -5.815 5.464 1.00 0.31 C ATOM 474 O CYS A 30 2.752 -6.642 5.924 1.00 0.39 O ATOM 475 CB CYS A 30 2.434 -3.801 6.912 1.00 0.37 C ATOM 476 SG CYS A 30 1.770 -2.429 7.888 1.00 0.43 S ATOM 0 H CYS A 30 1.323 -5.435 8.340 1.00 0.25 H new ATOM 0 HA CYS A 30 0.648 -4.177 5.802 1.00 0.26 H new ATOM 0 HB2 CYS A 30 3.137 -4.363 7.526 1.00 0.37 H new ATOM 0 HB3 CYS A 30 2.998 -3.396 6.072 1.00 0.37 H new ATOM 481 N GLN A 31 1.577 -5.807 4.188 1.00 0.32 N ATOM 482 CA GLN A 31 1.984 -6.787 3.187 1.00 0.38 C ATOM 483 C GLN A 31 2.424 -6.055 1.924 1.00 0.29 C ATOM 484 O GLN A 31 2.197 -4.853 1.793 1.00 0.25 O ATOM 485 CB GLN A 31 0.819 -7.741 2.897 1.00 0.53 C ATOM 486 CG GLN A 31 0.764 -8.844 3.957 1.00 0.75 C ATOM 487 CD GLN A 31 -0.545 -9.616 3.881 1.00 0.83 C ATOM 488 OE1 GLN A 31 -0.707 -10.527 3.079 1.00 1.98 O ATOM 489 NE2 GLN A 31 -1.508 -9.249 4.716 1.00 1.54 N ATOM 0 H GLN A 31 0.949 -5.095 3.814 1.00 0.32 H new ATOM 0 HA GLN A 31 2.822 -7.378 3.557 1.00 0.38 H new ATOM 0 HB2 GLN A 31 -0.120 -7.188 2.888 1.00 0.53 H new ATOM 0 HB3 GLN A 31 0.938 -8.183 1.908 1.00 0.53 H new ATOM 0 HG2 GLN A 31 1.601 -9.528 3.818 1.00 0.75 H new ATOM 0 HG3 GLN A 31 0.873 -8.405 4.949 1.00 0.75 H new ATOM 0 HE21 GLN A 31 -1.349 -8.487 5.375 1.00 1.54 H new ATOM 0 HE22 GLN A 31 -2.408 -9.729 4.699 1.00 1.54 H new ATOM 498 N THR A 32 3.080 -6.787 1.020 1.00 0.39 N ATOM 499 CA THR A 32 3.653 -6.254 -0.209 1.00 0.30 C ATOM 500 C THR A 32 2.627 -6.323 -1.348 1.00 0.29 C ATOM 501 O THR A 32 1.665 -7.084 -1.261 1.00 0.35 O ATOM 502 CB THR A 32 4.935 -7.026 -0.575 1.00 0.35 C ATOM 503 OG1 THR A 32 4.653 -8.326 -1.053 1.00 0.55 O ATOM 504 CG2 THR A 32 5.887 -7.154 0.618 1.00 0.49 C ATOM 0 H THR A 32 3.229 -7.790 1.129 1.00 0.39 H new ATOM 0 HA THR A 32 3.917 -5.208 -0.053 1.00 0.30 H new ATOM 0 HB THR A 32 5.411 -6.443 -1.363 1.00 0.35 H new ATOM 0 HG1 THR A 32 5.492 -8.782 -1.276 1.00 0.55 H new ATOM 0 HG21 THR A 32 6.777 -7.705 0.315 1.00 0.49 H new ATOM 0 HG22 THR A 32 6.174 -6.161 0.962 1.00 0.49 H new ATOM 0 HG23 THR A 32 5.387 -7.688 1.427 1.00 0.49 H new ATOM 512 N PHE A 33 2.835 -5.558 -2.424 1.00 0.25 N ATOM 513 CA PHE A 33 2.090 -5.662 -3.671 1.00 0.25 C ATOM 514 C PHE A 33 2.896 -4.989 -4.786 1.00 0.21 C ATOM 515 O PHE A 33 3.930 -4.382 -4.507 1.00 0.25 O ATOM 516 CB PHE A 33 0.688 -5.047 -3.533 1.00 0.30 C ATOM 517 CG PHE A 33 0.638 -3.528 -3.556 1.00 0.25 C ATOM 518 CD1 PHE A 33 1.070 -2.782 -2.445 1.00 0.25 C ATOM 519 CD2 PHE A 33 0.090 -2.861 -4.668 1.00 0.26 C ATOM 520 CE1 PHE A 33 0.868 -1.392 -2.409 1.00 0.28 C ATOM 521 CE2 PHE A 33 -0.103 -1.470 -4.638 1.00 0.26 C ATOM 522 CZ PHE A 33 0.271 -0.737 -3.500 1.00 0.28 C ATOM 0 H PHE A 33 3.549 -4.830 -2.446 1.00 0.25 H new ATOM 0 HA PHE A 33 1.945 -6.713 -3.922 1.00 0.25 H new ATOM 0 HB2 PHE A 33 0.062 -5.427 -4.341 1.00 0.30 H new ATOM 0 HB3 PHE A 33 0.248 -5.394 -2.598 1.00 0.30 H new ATOM 0 HD1 PHE A 33 1.557 -3.278 -1.619 1.00 0.25 H new ATOM 0 HD2 PHE A 33 -0.184 -3.422 -5.549 1.00 0.26 H new ATOM 0 HE1 PHE A 33 1.172 -0.826 -1.541 1.00 0.28 H new ATOM 0 HE2 PHE A 33 -0.538 -0.965 -5.488 1.00 0.26 H new ATOM 0 HZ PHE A 33 0.100 0.329 -3.463 1.00 0.28 H new ATOM 532 N VAL A 34 2.429 -5.084 -6.035 1.00 0.32 N ATOM 533 CA VAL A 34 3.016 -4.389 -7.174 1.00 0.29 C ATOM 534 C VAL A 34 2.239 -3.098 -7.426 1.00 0.28 C ATOM 535 O VAL A 34 1.023 -3.130 -7.606 1.00 0.38 O ATOM 536 CB VAL A 34 2.971 -5.274 -8.430 1.00 0.36 C ATOM 537 CG1 VAL A 34 3.556 -4.491 -9.613 1.00 0.32 C ATOM 538 CG2 VAL A 34 3.779 -6.563 -8.231 1.00 0.48 C ATOM 0 H VAL A 34 1.621 -5.655 -6.282 1.00 0.32 H new ATOM 0 HA VAL A 34 4.058 -4.159 -6.952 1.00 0.29 H new ATOM 0 HB VAL A 34 1.934 -5.546 -8.625 1.00 0.36 H new ATOM 0 HG11 VAL A 34 3.528 -5.111 -10.509 1.00 0.32 H new ATOM 0 HG12 VAL A 34 2.968 -3.588 -9.778 1.00 0.32 H new ATOM 0 HG13 VAL A 34 4.588 -4.217 -9.393 1.00 0.32 H new ATOM 0 HG21 VAL A 34 3.728 -7.168 -9.136 1.00 0.48 H new ATOM 0 HG22 VAL A 34 4.819 -6.312 -8.020 1.00 0.48 H new ATOM 0 HG23 VAL A 34 3.365 -7.126 -7.395 1.00 0.48 H new ATOM 548 N TYR A 35 2.936 -1.968 -7.502 1.00 0.28 N ATOM 549 CA TYR A 35 2.358 -0.672 -7.795 1.00 0.28 C ATOM 550 C TYR A 35 2.923 -0.154 -9.114 1.00 0.30 C ATOM 551 O TYR A 35 4.070 -0.422 -9.454 1.00 0.36 O ATOM 552 CB TYR A 35 2.689 0.255 -6.626 1.00 0.25 C ATOM 553 CG TYR A 35 2.341 1.704 -6.858 1.00 0.24 C ATOM 554 CD1 TYR A 35 0.994 2.100 -6.911 1.00 0.26 C ATOM 555 CD2 TYR A 35 3.363 2.640 -7.094 1.00 0.32 C ATOM 556 CE1 TYR A 35 0.669 3.415 -7.277 1.00 0.31 C ATOM 557 CE2 TYR A 35 3.031 3.965 -7.410 1.00 0.39 C ATOM 558 CZ TYR A 35 1.688 4.328 -7.578 1.00 0.36 C ATOM 559 OH TYR A 35 1.368 5.572 -8.017 1.00 0.45 O ATOM 0 H TYR A 35 3.945 -1.934 -7.357 1.00 0.28 H new ATOM 0 HA TYR A 35 1.275 -0.729 -7.908 1.00 0.28 H new ATOM 0 HB2 TYR A 35 2.159 -0.095 -5.740 1.00 0.25 H new ATOM 0 HB3 TYR A 35 3.755 0.181 -6.410 1.00 0.25 H new ATOM 0 HD1 TYR A 35 0.212 1.395 -6.671 1.00 0.26 H new ATOM 0 HD2 TYR A 35 4.399 2.340 -7.032 1.00 0.32 H new ATOM 0 HE1 TYR A 35 -0.365 3.723 -7.327 1.00 0.31 H new ATOM 0 HE2 TYR A 35 3.809 4.705 -7.524 1.00 0.39 H new ATOM 0 HH TYR A 35 2.166 6.141 -7.997 1.00 0.45 H new ATOM 569 N GLY A 36 2.108 0.577 -9.870 1.00 0.32 N ATOM 570 CA GLY A 36 2.507 1.193 -11.119 1.00 0.44 C ATOM 571 C GLY A 36 3.491 2.328 -10.871 1.00 0.51 C ATOM 572 O GLY A 36 4.695 2.111 -10.894 1.00 0.82 O ATOM 0 H GLY A 36 1.135 0.757 -9.622 1.00 0.32 H new ATOM 0 HA2 GLY A 36 2.963 0.446 -11.769 1.00 0.44 H new ATOM 0 HA3 GLY A 36 1.628 1.574 -11.639 1.00 0.44 H new ATOM 576 N GLY A 37 2.998 3.554 -10.674 1.00 0.59 N ATOM 577 CA GLY A 37 3.882 4.714 -10.625 1.00 0.75 C ATOM 578 C GLY A 37 3.119 5.991 -10.300 1.00 0.93 C ATOM 579 O GLY A 37 3.437 6.684 -9.335 1.00 1.97 O ATOM 0 H GLY A 37 2.008 3.764 -10.548 1.00 0.59 H new ATOM 0 HA2 GLY A 37 4.655 4.551 -9.874 1.00 0.75 H new ATOM 0 HA3 GLY A 37 4.388 4.827 -11.584 1.00 0.75 H new ATOM 583 N CYS A 38 2.068 6.269 -11.069 1.00 0.82 N ATOM 584 CA CYS A 38 1.185 7.416 -10.932 1.00 0.80 C ATOM 585 C CYS A 38 -0.175 6.974 -10.395 1.00 0.75 C ATOM 586 O CYS A 38 -0.564 5.819 -10.552 1.00 0.78 O ATOM 587 CB CYS A 38 1.026 8.143 -12.274 1.00 1.02 C ATOM 588 SG CYS A 38 0.521 7.165 -13.714 1.00 1.26 S ATOM 0 H CYS A 38 1.799 5.665 -11.845 1.00 0.82 H new ATOM 0 HA CYS A 38 1.630 8.112 -10.221 1.00 0.80 H new ATOM 0 HB2 CYS A 38 0.295 8.940 -12.138 1.00 1.02 H new ATOM 0 HB3 CYS A 38 1.977 8.620 -12.511 1.00 1.02 H new ATOM 593 N ARG A 39 -0.881 7.923 -9.763 1.00 0.91 N ATOM 594 CA ARG A 39 -2.114 7.728 -9.002 1.00 0.99 C ATOM 595 C ARG A 39 -1.852 6.850 -7.777 1.00 0.75 C ATOM 596 O ARG A 39 -2.604 5.915 -7.499 1.00 0.84 O ATOM 597 CB ARG A 39 -3.263 7.183 -9.864 1.00 1.18 C ATOM 598 CG ARG A 39 -3.593 8.093 -11.056 1.00 1.41 C ATOM 599 CD ARG A 39 -4.613 9.186 -10.703 1.00 2.54 C ATOM 600 NE ARG A 39 -5.960 8.843 -11.199 1.00 3.44 N ATOM 601 CZ ARG A 39 -6.372 8.978 -12.473 1.00 3.77 C ATOM 602 NH1 ARG A 39 -5.537 9.468 -13.396 1.00 3.48 N ATOM 603 NH2 ARG A 39 -7.612 8.615 -12.822 1.00 4.91 N ATOM 0 H ARG A 39 -0.587 8.900 -9.772 1.00 0.91 H new ATOM 0 HA ARG A 39 -2.443 8.708 -8.656 1.00 0.99 H new ATOM 0 HB2 ARG A 39 -2.997 6.192 -10.232 1.00 1.18 H new ATOM 0 HB3 ARG A 39 -4.152 7.066 -9.245 1.00 1.18 H new ATOM 0 HG2 ARG A 39 -2.676 8.560 -11.416 1.00 1.41 H new ATOM 0 HG3 ARG A 39 -3.984 7.487 -11.873 1.00 1.41 H new ATOM 0 HD2 ARG A 39 -4.645 9.321 -9.622 1.00 2.54 H new ATOM 0 HD3 ARG A 39 -4.295 10.136 -11.134 1.00 2.54 H new ATOM 0 HE ARG A 39 -6.630 8.475 -10.524 1.00 3.44 H new ATOM 0 HH11 ARG A 39 -4.589 9.739 -13.134 1.00 3.48 H new ATOM 0 HH12 ARG A 39 -5.848 9.571 -14.362 1.00 3.48 H new ATOM 0 HH21 ARG A 39 -8.248 8.235 -12.121 1.00 4.91 H new ATOM 0 HH22 ARG A 39 -7.921 8.719 -13.789 1.00 4.91 H new ATOM 617 N ALA A 40 -0.802 7.185 -7.025 1.00 0.58 N ATOM 618 CA ALA A 40 -0.507 6.497 -5.784 1.00 0.42 C ATOM 619 C ALA A 40 -1.655 6.711 -4.809 1.00 0.51 C ATOM 620 O ALA A 40 -2.120 7.836 -4.626 1.00 0.73 O ATOM 621 CB ALA A 40 0.826 6.954 -5.194 1.00 0.45 C ATOM 0 H ALA A 40 -0.146 7.930 -7.261 1.00 0.58 H new ATOM 0 HA ALA A 40 -0.407 5.430 -5.983 1.00 0.42 H new ATOM 0 HB1 ALA A 40 1.015 6.418 -4.264 1.00 0.45 H new ATOM 0 HB2 ALA A 40 1.628 6.746 -5.902 1.00 0.45 H new ATOM 0 HB3 ALA A 40 0.787 8.025 -4.994 1.00 0.45 H new ATOM 627 N LYS A 41 -2.085 5.626 -4.173 1.00 0.53 N ATOM 628 CA LYS A 41 -2.984 5.689 -3.044 1.00 0.65 C ATOM 629 C LYS A 41 -2.207 5.950 -1.763 1.00 0.55 C ATOM 630 O LYS A 41 -0.982 6.051 -1.768 1.00 0.50 O ATOM 631 CB LYS A 41 -3.799 4.400 -2.988 1.00 0.82 C ATOM 632 CG LYS A 41 -4.814 4.332 -4.128 1.00 1.10 C ATOM 633 CD LYS A 41 -5.754 5.542 -4.070 1.00 1.21 C ATOM 634 CE LYS A 41 -7.049 5.217 -4.803 1.00 1.60 C ATOM 635 NZ LYS A 41 -7.977 6.365 -4.788 1.00 2.53 N ATOM 0 H LYS A 41 -1.814 4.678 -4.433 1.00 0.53 H new ATOM 0 HA LYS A 41 -3.679 6.521 -3.157 1.00 0.65 H new ATOM 0 HB2 LYS A 41 -3.129 3.542 -3.043 1.00 0.82 H new ATOM 0 HB3 LYS A 41 -4.319 4.338 -2.032 1.00 0.82 H new ATOM 0 HG2 LYS A 41 -4.295 4.310 -5.086 1.00 1.10 H new ATOM 0 HG3 LYS A 41 -5.391 3.410 -4.057 1.00 1.10 H new ATOM 0 HD2 LYS A 41 -5.966 5.801 -3.033 1.00 1.21 H new ATOM 0 HD3 LYS A 41 -5.275 6.410 -4.524 1.00 1.21 H new ATOM 0 HE2 LYS A 41 -6.826 4.940 -5.833 1.00 1.60 H new ATOM 0 HE3 LYS A 41 -7.526 4.355 -4.337 1.00 1.60 H new ATOM 0 HZ1 LYS A 41 -8.849 6.113 -5.295 1.00 2.53 H new ATOM 0 HZ2 LYS A 41 -8.207 6.612 -3.804 1.00 2.53 H new ATOM 0 HZ3 LYS A 41 -7.529 7.180 -5.254 1.00 2.53 H new ATOM 649 N ARG A 42 -2.946 6.178 -0.681 1.00 0.51 N ATOM 650 CA ARG A 42 -2.361 6.575 0.584 1.00 0.44 C ATOM 651 C ARG A 42 -1.787 5.340 1.275 1.00 0.43 C ATOM 652 O ARG A 42 -0.740 5.418 1.914 1.00 0.47 O ATOM 653 CB ARG A 42 -3.421 7.290 1.425 1.00 0.46 C ATOM 654 CG ARG A 42 -3.751 8.678 0.870 1.00 0.59 C ATOM 655 CD ARG A 42 -4.882 9.311 1.690 1.00 1.04 C ATOM 656 NE ARG A 42 -5.040 10.741 1.377 1.00 2.21 N ATOM 657 CZ ARG A 42 -6.110 11.494 1.687 1.00 2.94 C ATOM 658 NH1 ARG A 42 -7.183 10.939 2.261 1.00 3.01 N ATOM 659 NH2 ARG A 42 -6.100 12.806 1.421 1.00 4.54 N ATOM 0 H ARG A 42 -3.962 6.092 -0.662 1.00 0.51 H new ATOM 0 HA ARG A 42 -1.540 7.277 0.437 1.00 0.44 H new ATOM 0 HB2 ARG A 42 -4.328 6.686 1.455 1.00 0.46 H new ATOM 0 HB3 ARG A 42 -3.067 7.385 2.451 1.00 0.46 H new ATOM 0 HG2 ARG A 42 -2.866 9.313 0.904 1.00 0.59 H new ATOM 0 HG3 ARG A 42 -4.048 8.600 -0.176 1.00 0.59 H new ATOM 0 HD2 ARG A 42 -5.816 8.788 1.488 1.00 1.04 H new ATOM 0 HD3 ARG A 42 -4.673 9.191 2.753 1.00 1.04 H new ATOM 0 HE ARG A 42 -4.274 11.199 0.884 1.00 2.21 H new ATOM 0 HH11 ARG A 42 -7.192 9.940 2.466 1.00 3.01 H new ATOM 0 HH12 ARG A 42 -7.992 11.515 2.494 1.00 3.01 H new ATOM 0 HH21 ARG A 42 -5.282 13.232 0.984 1.00 4.54 H new ATOM 0 HH22 ARG A 42 -6.910 13.380 1.655 1.00 4.54 H new ATOM 673 N ASN A 43 -2.443 4.189 1.127 1.00 0.49 N ATOM 674 CA ASN A 43 -2.020 2.923 1.711 1.00 0.60 C ATOM 675 C ASN A 43 -0.828 2.321 0.942 1.00 0.65 C ATOM 676 O ASN A 43 -0.898 1.180 0.492 1.00 0.90 O ATOM 677 CB ASN A 43 -3.259 2.022 1.675 1.00 0.71 C ATOM 678 CG ASN A 43 -3.194 0.775 2.537 1.00 0.96 C ATOM 679 OD1 ASN A 43 -2.289 0.616 3.351 1.00 1.87 O ATOM 680 ND2 ASN A 43 -4.171 -0.112 2.376 1.00 0.46 N ATOM 0 H ASN A 43 -3.303 4.113 0.584 1.00 0.49 H new ATOM 0 HA ASN A 43 -1.660 3.044 2.733 1.00 0.60 H new ATOM 0 HB2 ASN A 43 -4.122 2.611 1.985 1.00 0.71 H new ATOM 0 HB3 ASN A 43 -3.435 1.719 0.643 1.00 0.71 H new ATOM 0 HD21 ASN A 43 -4.186 -0.962 2.940 1.00 0.46 H new ATOM 0 HD22 ASN A 43 -4.905 0.057 1.688 1.00 0.46 H new ATOM 687 N ASN A 44 0.255 3.095 0.765 1.00 0.47 N ATOM 688 CA ASN A 44 1.339 2.833 -0.191 1.00 0.38 C ATOM 689 C ASN A 44 2.691 3.141 0.456 1.00 0.44 C ATOM 690 O ASN A 44 3.256 4.219 0.255 1.00 0.72 O ATOM 691 CB ASN A 44 1.193 3.702 -1.456 1.00 0.38 C ATOM 692 CG ASN A 44 0.126 3.208 -2.431 1.00 1.61 C ATOM 693 OD1 ASN A 44 -0.994 2.895 -2.048 1.00 3.18 O ATOM 694 ND2 ASN A 44 0.453 3.121 -3.721 1.00 1.38 N ATOM 0 H ASN A 44 0.403 3.949 1.303 1.00 0.47 H new ATOM 0 HA ASN A 44 1.282 1.782 -0.473 1.00 0.38 H new ATOM 0 HB2 ASN A 44 0.953 4.722 -1.157 1.00 0.38 H new ATOM 0 HB3 ASN A 44 2.153 3.738 -1.972 1.00 0.38 H new ATOM 0 HD21 ASN A 44 -0.233 2.791 -4.400 1.00 1.38 H new ATOM 0 HD22 ASN A 44 1.389 3.385 -4.029 1.00 1.38 H new ATOM 701 N PHE A 45 3.245 2.187 1.201 1.00 0.29 N ATOM 702 CA PHE A 45 4.447 2.395 2.007 1.00 0.29 C ATOM 703 C PHE A 45 5.653 1.776 1.320 1.00 0.33 C ATOM 704 O PHE A 45 5.515 1.235 0.223 1.00 0.47 O ATOM 705 CB PHE A 45 4.210 1.811 3.397 1.00 0.31 C ATOM 706 CG PHE A 45 2.901 2.296 3.972 1.00 0.31 C ATOM 707 CD1 PHE A 45 2.795 3.614 4.443 1.00 0.32 C ATOM 708 CD2 PHE A 45 1.757 1.482 3.906 1.00 0.36 C ATOM 709 CE1 PHE A 45 1.560 4.090 4.907 1.00 0.33 C ATOM 710 CE2 PHE A 45 0.555 1.918 4.476 1.00 0.38 C ATOM 711 CZ PHE A 45 0.459 3.217 4.995 1.00 0.33 C ATOM 0 H PHE A 45 2.870 1.241 1.263 1.00 0.29 H new ATOM 0 HA PHE A 45 4.657 3.459 2.113 1.00 0.29 H new ATOM 0 HB2 PHE A 45 4.206 0.722 3.342 1.00 0.31 H new ATOM 0 HB3 PHE A 45 5.029 2.094 4.059 1.00 0.31 H new ATOM 0 HD1 PHE A 45 3.661 4.259 4.448 1.00 0.32 H new ATOM 0 HD2 PHE A 45 1.805 0.521 3.416 1.00 0.36 H new ATOM 0 HE1 PHE A 45 1.454 5.125 5.196 1.00 0.33 H new ATOM 0 HE2 PHE A 45 -0.297 1.255 4.516 1.00 0.38 H new ATOM 0 HZ PHE A 45 -0.458 3.547 5.461 1.00 0.33 H new ATOM 721 N LYS A 46 6.846 1.910 1.899 1.00 0.35 N ATOM 722 CA LYS A 46 8.066 1.331 1.374 1.00 0.39 C ATOM 723 C LYS A 46 8.572 0.225 2.322 1.00 0.40 C ATOM 724 O LYS A 46 9.434 -0.563 1.941 1.00 0.52 O ATOM 725 CB LYS A 46 9.064 2.485 1.172 1.00 0.46 C ATOM 726 CG LYS A 46 10.505 1.987 1.130 1.00 2.62 C ATOM 727 CD LYS A 46 11.454 2.984 0.454 1.00 2.61 C ATOM 728 CE LYS A 46 12.920 2.526 0.542 1.00 4.40 C ATOM 729 NZ LYS A 46 13.495 2.730 1.889 1.00 5.32 N ATOM 0 H LYS A 46 6.986 2.435 2.762 1.00 0.35 H new ATOM 0 HA LYS A 46 7.913 0.840 0.413 1.00 0.39 H new ATOM 0 HB2 LYS A 46 8.833 3.007 0.244 1.00 0.46 H new ATOM 0 HB3 LYS A 46 8.953 3.208 1.980 1.00 0.46 H new ATOM 0 HG2 LYS A 46 10.849 1.795 2.146 1.00 2.62 H new ATOM 0 HG3 LYS A 46 10.542 1.037 0.597 1.00 2.62 H new ATOM 0 HD2 LYS A 46 11.172 3.102 -0.592 1.00 2.61 H new ATOM 0 HD3 LYS A 46 11.350 3.962 0.925 1.00 2.61 H new ATOM 0 HE2 LYS A 46 12.984 1.470 0.279 1.00 4.40 H new ATOM 0 HE3 LYS A 46 13.513 3.074 -0.190 1.00 4.40 H new ATOM 0 HZ1 LYS A 46 14.483 2.406 1.897 1.00 5.32 H new ATOM 0 HZ2 LYS A 46 13.460 3.741 2.132 1.00 5.32 H new ATOM 0 HZ3 LYS A 46 12.947 2.187 2.586 1.00 5.32 H new ATOM 743 N SER A 47 8.064 0.147 3.554 1.00 0.37 N ATOM 744 CA SER A 47 8.395 -0.921 4.482 1.00 0.41 C ATOM 745 C SER A 47 7.171 -1.245 5.330 1.00 0.31 C ATOM 746 O SER A 47 6.273 -0.412 5.488 1.00 0.31 O ATOM 747 CB SER A 47 9.583 -0.512 5.365 1.00 0.52 C ATOM 748 OG SER A 47 9.223 0.532 6.251 1.00 0.55 O ATOM 0 H SER A 47 7.408 0.830 3.932 1.00 0.37 H new ATOM 0 HA SER A 47 8.686 -1.812 3.925 1.00 0.41 H new ATOM 0 HB2 SER A 47 9.930 -1.374 5.935 1.00 0.52 H new ATOM 0 HB3 SER A 47 10.413 -0.190 4.737 1.00 0.52 H new ATOM 0 HG SER A 47 9.996 0.773 6.803 1.00 0.55 H new ATOM 754 N ALA A 48 7.157 -2.455 5.897 1.00 0.30 N ATOM 755 CA ALA A 48 6.172 -2.800 6.902 1.00 0.29 C ATOM 756 C ALA A 48 6.320 -1.896 8.124 1.00 0.29 C ATOM 757 O ALA A 48 5.303 -1.502 8.680 1.00 0.30 O ATOM 758 CB ALA A 48 6.217 -4.287 7.261 1.00 0.30 C ATOM 0 H ALA A 48 7.816 -3.201 5.673 1.00 0.30 H new ATOM 0 HA ALA A 48 5.181 -2.626 6.483 1.00 0.29 H new ATOM 0 HB1 ALA A 48 5.462 -4.502 8.018 1.00 0.30 H new ATOM 0 HB2 ALA A 48 6.017 -4.883 6.370 1.00 0.30 H new ATOM 0 HB3 ALA A 48 7.203 -4.537 7.651 1.00 0.30 H new ATOM 764 N GLU A 49 7.547 -1.527 8.520 1.00 0.34 N ATOM 765 CA GLU A 49 7.724 -0.560 9.600 1.00 0.41 C ATOM 766 C GLU A 49 6.905 0.696 9.307 1.00 0.38 C ATOM 767 O GLU A 49 6.073 1.093 10.113 1.00 0.46 O ATOM 768 CB GLU A 49 9.198 -0.180 9.820 1.00 0.67 C ATOM 769 CG GLU A 49 9.272 0.800 11.007 1.00 2.02 C ATOM 770 CD GLU A 49 10.627 1.474 11.141 1.00 2.14 C ATOM 771 OE1 GLU A 49 11.629 0.821 10.785 1.00 2.42 O ATOM 772 OE2 GLU A 49 10.616 2.645 11.590 1.00 2.97 O ATOM 0 H GLU A 49 8.414 -1.879 8.114 1.00 0.34 H new ATOM 0 HA GLU A 49 7.374 -1.034 10.517 1.00 0.41 H new ATOM 0 HB2 GLU A 49 9.793 -1.070 10.024 1.00 0.67 H new ATOM 0 HB3 GLU A 49 9.610 0.280 8.922 1.00 0.67 H new ATOM 0 HG2 GLU A 49 8.503 1.564 10.888 1.00 2.02 H new ATOM 0 HG3 GLU A 49 9.048 0.263 11.928 1.00 2.02 H new ATOM 779 N ASP A 50 7.178 1.341 8.174 1.00 0.34 N ATOM 780 CA ASP A 50 6.584 2.622 7.809 1.00 0.35 C ATOM 781 C ASP A 50 5.056 2.531 7.791 1.00 0.29 C ATOM 782 O ASP A 50 4.343 3.331 8.406 1.00 0.33 O ATOM 783 CB ASP A 50 7.173 3.007 6.445 1.00 0.50 C ATOM 784 CG ASP A 50 6.502 4.203 5.800 1.00 1.60 C ATOM 785 OD1 ASP A 50 6.237 5.172 6.539 1.00 2.27 O ATOM 786 OD2 ASP A 50 6.291 4.114 4.568 1.00 3.02 O ATOM 0 H ASP A 50 7.828 0.981 7.475 1.00 0.34 H new ATOM 0 HA ASP A 50 6.817 3.395 8.541 1.00 0.35 H new ATOM 0 HB2 ASP A 50 8.235 3.221 6.566 1.00 0.50 H new ATOM 0 HB3 ASP A 50 7.095 2.153 5.773 1.00 0.50 H new ATOM 791 N CYS A 51 4.563 1.488 7.131 1.00 0.25 N ATOM 792 CA CYS A 51 3.154 1.126 7.132 1.00 0.23 C ATOM 793 C CYS A 51 2.575 1.027 8.550 1.00 0.25 C ATOM 794 O CYS A 51 1.583 1.685 8.876 1.00 0.31 O ATOM 795 CB CYS A 51 3.016 -0.195 6.378 1.00 0.23 C ATOM 796 SG CYS A 51 1.393 -0.965 6.475 1.00 0.36 S ATOM 0 H CYS A 51 5.142 0.862 6.572 1.00 0.25 H new ATOM 0 HA CYS A 51 2.578 1.909 6.638 1.00 0.23 H new ATOM 0 HB2 CYS A 51 3.257 -0.023 5.329 1.00 0.23 H new ATOM 0 HB3 CYS A 51 3.757 -0.895 6.765 1.00 0.23 H new ATOM 801 N MET A 52 3.185 0.205 9.407 1.00 0.28 N ATOM 802 CA MET A 52 2.678 -0.031 10.752 1.00 0.45 C ATOM 803 C MET A 52 2.732 1.253 11.570 1.00 0.52 C ATOM 804 O MET A 52 1.765 1.596 12.241 1.00 0.64 O ATOM 805 CB MET A 52 3.475 -1.141 11.451 1.00 0.53 C ATOM 806 CG MET A 52 2.560 -2.078 12.250 1.00 1.11 C ATOM 807 SD MET A 52 1.392 -3.054 11.263 1.00 2.13 S ATOM 808 CE MET A 52 0.498 -3.932 12.558 1.00 2.35 C ATOM 0 H MET A 52 4.037 -0.310 9.186 1.00 0.28 H new ATOM 0 HA MET A 52 1.640 -0.355 10.673 1.00 0.45 H new ATOM 0 HB2 MET A 52 4.026 -1.717 10.708 1.00 0.53 H new ATOM 0 HB3 MET A 52 4.212 -0.695 12.119 1.00 0.53 H new ATOM 0 HG2 MET A 52 3.183 -2.762 12.826 1.00 1.11 H new ATOM 0 HG3 MET A 52 1.995 -1.482 12.966 1.00 1.11 H new ATOM 0 HE1 MET A 52 -0.257 -4.575 12.107 1.00 2.35 H new ATOM 0 HE2 MET A 52 1.196 -4.540 13.134 1.00 2.35 H new ATOM 0 HE3 MET A 52 0.014 -3.212 13.218 1.00 2.35 H new ATOM 818 N ARG A 53 3.856 1.967 11.495 1.00 0.52 N ATOM 819 CA ARG A 53 4.048 3.252 12.153 1.00 0.58 C ATOM 820 C ARG A 53 2.916 4.204 11.764 1.00 0.60 C ATOM 821 O ARG A 53 2.327 4.852 12.629 1.00 0.79 O ATOM 822 CB ARG A 53 5.429 3.817 11.785 1.00 0.64 C ATOM 823 CG ARG A 53 5.728 5.152 12.484 1.00 1.64 C ATOM 824 CD ARG A 53 7.056 5.733 11.982 1.00 2.05 C ATOM 825 NE ARG A 53 8.212 4.887 12.338 1.00 1.76 N ATOM 826 CZ ARG A 53 8.926 4.980 13.471 1.00 2.33 C ATOM 827 NH1 ARG A 53 8.565 5.833 14.443 1.00 2.76 N ATOM 828 NH2 ARG A 53 10.008 4.215 13.633 1.00 3.13 N ATOM 0 H ARG A 53 4.671 1.659 10.965 1.00 0.52 H new ATOM 0 HA ARG A 53 4.018 3.129 13.236 1.00 0.58 H new ATOM 0 HB2 ARG A 53 6.197 3.091 12.052 1.00 0.64 H new ATOM 0 HB3 ARG A 53 5.484 3.956 10.705 1.00 0.64 H new ATOM 0 HG2 ARG A 53 4.920 5.858 12.294 1.00 1.64 H new ATOM 0 HG3 ARG A 53 5.774 5.003 13.563 1.00 1.64 H new ATOM 0 HD2 ARG A 53 7.013 5.847 10.899 1.00 2.05 H new ATOM 0 HD3 ARG A 53 7.195 6.729 12.402 1.00 2.05 H new ATOM 0 HE ARG A 53 8.492 4.172 11.667 1.00 1.76 H new ATOM 0 HH11 ARG A 53 7.739 6.420 14.325 1.00 2.76 H new ATOM 0 HH12 ARG A 53 9.116 5.894 15.299 1.00 2.76 H new ATOM 0 HH21 ARG A 53 10.288 3.565 12.898 1.00 3.13 H new ATOM 0 HH22 ARG A 53 10.555 4.281 14.491 1.00 3.13 H new ATOM 842 N THR A 54 2.609 4.277 10.465 1.00 0.42 N ATOM 843 CA THR A 54 1.533 5.116 9.963 1.00 0.41 C ATOM 844 C THR A 54 0.184 4.714 10.568 1.00 0.41 C ATOM 845 O THR A 54 -0.569 5.561 11.045 1.00 0.49 O ATOM 846 CB THR A 54 1.498 5.061 8.424 1.00 0.46 C ATOM 847 OG1 THR A 54 2.706 5.573 7.902 1.00 0.53 O ATOM 848 CG2 THR A 54 0.325 5.884 7.873 1.00 0.45 C ATOM 0 H THR A 54 3.101 3.756 9.740 1.00 0.42 H new ATOM 0 HA THR A 54 1.725 6.145 10.267 1.00 0.41 H new ATOM 0 HB THR A 54 1.371 4.021 8.123 1.00 0.46 H new ATOM 0 HG1 THR A 54 3.414 4.903 7.998 1.00 0.53 H new ATOM 0 HG21 THR A 54 0.322 5.829 6.784 1.00 0.45 H new ATOM 0 HG22 THR A 54 -0.613 5.485 8.259 1.00 0.45 H new ATOM 0 HG23 THR A 54 0.432 6.923 8.184 1.00 0.45 H new ATOM 856 N CYS A 55 -0.172 3.431 10.472 1.00 0.44 N ATOM 857 CA CYS A 55 -1.553 3.001 10.674 1.00 0.50 C ATOM 858 C CYS A 55 -1.834 2.505 12.096 1.00 0.94 C ATOM 859 O CYS A 55 -2.875 2.829 12.662 1.00 1.76 O ATOM 860 CB CYS A 55 -1.916 2.001 9.582 1.00 0.78 C ATOM 861 SG CYS A 55 -3.672 1.636 9.591 1.00 1.58 S ATOM 0 H CYS A 55 0.477 2.675 10.256 1.00 0.44 H new ATOM 0 HA CYS A 55 -2.213 3.864 10.581 1.00 0.50 H new ATOM 0 HB2 CYS A 55 -1.631 2.402 8.609 1.00 0.78 H new ATOM 0 HB3 CYS A 55 -1.350 1.081 9.726 1.00 0.78 H new