USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=9 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= 1.8 K(o=2.6,f=-7.8!) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.838 K(o=2.6,f=-7.8) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -43:sc= 0.127 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -38:sc= 0.789 USER MOD Single : A 41 LYS NZ :NH3+ 155:sc= 1.2 (180deg=0.819) USER MOD Single : A 43 ASN : amide:sc= 0.168 K(o=0.17,f=-7!) USER MOD Single : A 44 ASN : amide:sc= -0.326 K(o=-0.33,f=-3.2!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0.191 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.120 5.792 9.958 1.00 1.25 N ATOM 26 CA PRO A 2 -6.993 6.321 8.922 1.00 1.07 C ATOM 27 C PRO A 2 -7.933 5.250 8.367 1.00 0.83 C ATOM 28 O PRO A 2 -7.715 4.051 8.572 1.00 0.77 O ATOM 29 CB PRO A 2 -6.068 6.868 7.833 1.00 1.09 C ATOM 30 CG PRO A 2 -4.658 6.358 8.145 1.00 1.22 C ATOM 31 CD PRO A 2 -4.743 5.680 9.508 1.00 1.31 C ATOM 0 HA PRO A 2 -7.643 7.099 9.321 1.00 1.07 H new ATOM 0 HB2 PRO A 2 -6.391 6.531 6.848 1.00 1.09 H new ATOM 0 HB3 PRO A 2 -6.090 7.958 7.820 1.00 1.09 H new ATOM 0 HG2 PRO A 2 -4.320 5.657 7.382 1.00 1.22 H new ATOM 0 HG3 PRO A 2 -3.942 7.180 8.163 1.00 1.22 H new ATOM 0 HD2 PRO A 2 -4.445 4.634 9.437 1.00 1.31 H new ATOM 0 HD3 PRO A 2 -4.066 6.156 10.218 1.00 1.31 H new ATOM 39 N ASP A 3 -8.952 5.683 7.616 1.00 0.80 N ATOM 40 CA ASP A 3 -9.858 4.842 6.840 1.00 0.66 C ATOM 41 C ASP A 3 -9.156 4.357 5.572 1.00 0.55 C ATOM 42 O ASP A 3 -9.279 3.198 5.179 1.00 0.48 O ATOM 43 CB ASP A 3 -11.095 5.678 6.465 1.00 0.74 C ATOM 44 CG ASP A 3 -10.761 6.800 5.478 1.00 2.65 C ATOM 45 OD1 ASP A 3 -9.704 7.442 5.701 1.00 4.11 O ATOM 46 OD2 ASP A 3 -11.504 6.950 4.485 1.00 3.52 O ATOM 0 H ASP A 3 -9.174 6.675 7.532 1.00 0.80 H new ATOM 0 HA ASP A 3 -10.157 3.973 7.427 1.00 0.66 H new ATOM 0 HB2 ASP A 3 -11.852 5.027 6.028 1.00 0.74 H new ATOM 0 HB3 ASP A 3 -11.527 6.109 7.368 1.00 0.74 H new ATOM 51 N PHE A 4 -8.381 5.245 4.943 1.00 0.62 N ATOM 52 CA PHE A 4 -7.689 4.896 3.717 1.00 0.64 C ATOM 53 C PHE A 4 -6.770 3.715 3.948 1.00 0.65 C ATOM 54 O PHE A 4 -6.451 3.003 3.007 1.00 0.67 O ATOM 55 CB PHE A 4 -6.883 6.063 3.169 1.00 0.74 C ATOM 56 CG PHE A 4 -5.582 6.359 3.897 1.00 0.82 C ATOM 57 CD1 PHE A 4 -4.447 5.551 3.715 1.00 0.92 C ATOM 58 CD2 PHE A 4 -5.467 7.529 4.674 1.00 0.91 C ATOM 59 CE1 PHE A 4 -3.260 5.808 4.419 1.00 1.13 C ATOM 60 CE2 PHE A 4 -4.253 7.836 5.314 1.00 1.14 C ATOM 61 CZ PHE A 4 -3.167 6.948 5.230 1.00 1.26 C ATOM 0 H PHE A 4 -8.223 6.200 5.265 1.00 0.62 H new ATOM 0 HA PHE A 4 -8.450 4.633 2.982 1.00 0.64 H new ATOM 0 HB2 PHE A 4 -6.656 5.865 2.121 1.00 0.74 H new ATOM 0 HB3 PHE A 4 -7.506 6.957 3.197 1.00 0.74 H new ATOM 0 HD1 PHE A 4 -4.488 4.722 3.025 1.00 0.92 H new ATOM 0 HD2 PHE A 4 -6.313 8.192 4.778 1.00 0.91 H new ATOM 0 HE1 PHE A 4 -2.423 5.131 4.336 1.00 1.13 H new ATOM 0 HE2 PHE A 4 -4.155 8.756 5.871 1.00 1.14 H new ATOM 0 HZ PHE A 4 -2.263 7.143 5.788 1.00 1.26 H new ATOM 71 N CYS A 5 -6.296 3.528 5.184 1.00 0.75 N ATOM 72 CA CYS A 5 -5.374 2.449 5.469 1.00 0.91 C ATOM 73 C CYS A 5 -5.975 1.108 5.074 1.00 0.86 C ATOM 74 O CYS A 5 -5.244 0.156 4.853 1.00 1.17 O ATOM 75 CB CYS A 5 -4.947 2.445 6.931 1.00 1.11 C ATOM 76 SG CYS A 5 -3.294 1.742 7.087 1.00 1.52 S ATOM 0 H CYS A 5 -6.538 4.108 5.988 1.00 0.75 H new ATOM 0 HA CYS A 5 -4.479 2.614 4.869 1.00 0.91 H new ATOM 0 HB2 CYS A 5 -4.958 3.461 7.325 1.00 1.11 H new ATOM 0 HB3 CYS A 5 -5.655 1.866 7.524 1.00 1.11 H new ATOM 81 N LEU A 6 -7.304 1.023 4.976 1.00 0.60 N ATOM 82 CA LEU A 6 -7.989 -0.194 4.592 1.00 0.60 C ATOM 83 C LEU A 6 -8.232 -0.257 3.057 1.00 0.53 C ATOM 84 O LEU A 6 -8.979 -1.122 2.605 1.00 0.58 O ATOM 85 CB LEU A 6 -9.258 -0.311 5.470 1.00 0.69 C ATOM 86 CG LEU A 6 -9.001 -0.029 6.983 1.00 0.87 C ATOM 87 CD1 LEU A 6 -9.490 1.347 7.442 1.00 0.88 C ATOM 88 CD2 LEU A 6 -9.639 -1.067 7.912 1.00 1.09 C ATOM 0 H LEU A 6 -7.930 1.806 5.164 1.00 0.60 H new ATOM 0 HA LEU A 6 -7.376 -1.076 4.780 1.00 0.60 H new ATOM 0 HB2 LEU A 6 -10.010 0.387 5.102 1.00 0.69 H new ATOM 0 HB3 LEU A 6 -9.673 -1.313 5.361 1.00 0.69 H new ATOM 0 HG LEU A 6 -7.915 -0.078 7.060 1.00 0.87 H new ATOM 0 HD11 LEU A 6 -9.278 1.473 8.504 1.00 0.88 H new ATOM 0 HD12 LEU A 6 -8.977 2.123 6.875 1.00 0.88 H new ATOM 0 HD13 LEU A 6 -10.564 1.426 7.275 1.00 0.88 H new ATOM 0 HD21 LEU A 6 -9.421 -0.810 8.949 1.00 1.09 H new ATOM 0 HD22 LEU A 6 -10.718 -1.077 7.760 1.00 1.09 H new ATOM 0 HD23 LEU A 6 -9.232 -2.053 7.689 1.00 1.09 H new ATOM 100 N GLU A 7 -7.594 0.613 2.248 1.00 0.56 N ATOM 101 CA GLU A 7 -7.710 0.665 0.778 1.00 0.63 C ATOM 102 C GLU A 7 -7.061 -0.558 0.114 1.00 0.56 C ATOM 103 O GLU A 7 -6.075 -1.076 0.640 1.00 0.59 O ATOM 104 CB GLU A 7 -7.002 1.909 0.192 1.00 0.95 C ATOM 105 CG GLU A 7 -7.822 3.203 0.197 1.00 1.22 C ATOM 106 CD GLU A 7 -8.742 3.343 -1.023 1.00 2.50 C ATOM 107 OE1 GLU A 7 -8.282 3.876 -2.068 1.00 2.76 O ATOM 108 OE2 GLU A 7 -9.901 2.899 -0.907 1.00 4.09 O ATOM 0 H GLU A 7 -6.961 1.324 2.615 1.00 0.56 H new ATOM 0 HA GLU A 7 -8.780 0.696 0.572 1.00 0.63 H new ATOM 0 HB2 GLU A 7 -6.084 2.080 0.754 1.00 0.95 H new ATOM 0 HB3 GLU A 7 -6.711 1.689 -0.835 1.00 0.95 H new ATOM 0 HG2 GLU A 7 -8.425 3.239 1.104 1.00 1.22 H new ATOM 0 HG3 GLU A 7 -7.143 4.055 0.231 1.00 1.22 H new ATOM 115 N PRO A 8 -7.548 -0.960 -1.074 1.00 0.58 N ATOM 116 CA PRO A 8 -6.988 -2.058 -1.845 1.00 0.55 C ATOM 117 C PRO A 8 -5.671 -1.675 -2.545 1.00 0.60 C ATOM 118 O PRO A 8 -5.438 -0.504 -2.851 1.00 0.71 O ATOM 119 CB PRO A 8 -8.067 -2.429 -2.866 1.00 0.60 C ATOM 120 CG PRO A 8 -8.870 -1.144 -3.057 1.00 0.65 C ATOM 121 CD PRO A 8 -8.726 -0.407 -1.726 1.00 0.69 C ATOM 0 HA PRO A 8 -6.730 -2.895 -1.196 1.00 0.55 H new ATOM 0 HB2 PRO A 8 -7.627 -2.765 -3.805 1.00 0.60 H new ATOM 0 HB3 PRO A 8 -8.697 -3.240 -2.501 1.00 0.60 H new ATOM 0 HG2 PRO A 8 -8.480 -0.551 -3.884 1.00 0.65 H new ATOM 0 HG3 PRO A 8 -9.915 -1.358 -3.282 1.00 0.65 H new ATOM 0 HD2 PRO A 8 -8.613 0.665 -1.886 1.00 0.69 H new ATOM 0 HD3 PRO A 8 -9.613 -0.546 -1.108 1.00 0.69 H new ATOM 129 N PRO A 9 -4.823 -2.671 -2.849 1.00 0.57 N ATOM 130 CA PRO A 9 -3.540 -2.476 -3.506 1.00 0.69 C ATOM 131 C PRO A 9 -3.736 -2.200 -5.004 1.00 0.84 C ATOM 132 O PRO A 9 -3.645 -3.101 -5.837 1.00 1.07 O ATOM 133 CB PRO A 9 -2.759 -3.765 -3.227 1.00 0.68 C ATOM 134 CG PRO A 9 -3.838 -4.837 -3.106 1.00 0.62 C ATOM 135 CD PRO A 9 -5.031 -4.076 -2.530 1.00 0.50 C ATOM 0 HA PRO A 9 -2.995 -1.609 -3.133 1.00 0.69 H new ATOM 0 HB2 PRO A 9 -2.062 -3.991 -4.034 1.00 0.68 H new ATOM 0 HB3 PRO A 9 -2.172 -3.685 -2.312 1.00 0.68 H new ATOM 0 HG2 PRO A 9 -4.074 -5.281 -4.073 1.00 0.62 H new ATOM 0 HG3 PRO A 9 -3.525 -5.650 -2.450 1.00 0.62 H new ATOM 0 HD2 PRO A 9 -5.965 -4.437 -2.961 1.00 0.50 H new ATOM 0 HD3 PRO A 9 -5.100 -4.222 -1.452 1.00 0.50 H new ATOM 143 N TYR A 10 -4.003 -0.939 -5.343 1.00 0.79 N ATOM 144 CA TYR A 10 -4.238 -0.486 -6.709 1.00 0.94 C ATOM 145 C TYR A 10 -2.928 -0.197 -7.448 1.00 0.83 C ATOM 146 O TYR A 10 -2.111 0.570 -6.945 1.00 0.89 O ATOM 147 CB TYR A 10 -5.066 0.796 -6.635 1.00 1.06 C ATOM 148 CG TYR A 10 -5.543 1.327 -7.971 1.00 1.44 C ATOM 149 CD1 TYR A 10 -6.344 0.519 -8.796 1.00 2.40 C ATOM 150 CD2 TYR A 10 -5.265 2.653 -8.349 1.00 1.17 C ATOM 151 CE1 TYR A 10 -6.843 1.021 -10.008 1.00 2.90 C ATOM 152 CE2 TYR A 10 -5.821 3.176 -9.529 1.00 1.71 C ATOM 153 CZ TYR A 10 -6.578 2.352 -10.376 1.00 2.50 C ATOM 154 OH TYR A 10 -7.042 2.846 -11.557 1.00 3.07 O ATOM 0 H TYR A 10 -4.063 -0.187 -4.656 1.00 0.79 H new ATOM 0 HA TYR A 10 -4.757 -1.271 -7.259 1.00 0.94 H new ATOM 0 HB2 TYR A 10 -5.935 0.614 -6.002 1.00 1.06 H new ATOM 0 HB3 TYR A 10 -4.471 1.567 -6.146 1.00 1.06 H new ATOM 0 HD1 TYR A 10 -6.576 -0.492 -8.496 1.00 2.40 H new ATOM 0 HD2 TYR A 10 -4.625 3.268 -7.733 1.00 1.17 H new ATOM 0 HE1 TYR A 10 -7.429 0.387 -10.656 1.00 2.90 H new ATOM 0 HE2 TYR A 10 -5.665 4.214 -9.784 1.00 1.71 H new ATOM 0 HH TYR A 10 -6.768 3.782 -11.650 1.00 3.07 H new ATOM 164 N THR A 11 -2.733 -0.759 -8.651 1.00 0.73 N ATOM 165 CA THR A 11 -1.478 -0.569 -9.382 1.00 0.64 C ATOM 166 C THR A 11 -1.402 0.859 -9.905 1.00 0.57 C ATOM 167 O THR A 11 -0.328 1.456 -9.913 1.00 0.65 O ATOM 168 CB THR A 11 -1.277 -1.649 -10.474 1.00 0.73 C ATOM 169 OG1 THR A 11 -0.731 -2.791 -9.853 1.00 0.93 O ATOM 170 CG2 THR A 11 -0.269 -1.307 -11.578 1.00 0.68 C ATOM 0 H THR A 11 -3.420 -1.341 -9.130 1.00 0.73 H new ATOM 0 HA THR A 11 -0.638 -0.706 -8.701 1.00 0.64 H new ATOM 0 HB THR A 11 -2.259 -1.767 -10.931 1.00 0.73 H new ATOM 0 HG1 THR A 11 -0.029 -2.518 -9.226 1.00 0.93 H new ATOM 0 HG21 THR A 11 -0.210 -2.134 -12.286 1.00 0.68 H new ATOM 0 HG22 THR A 11 -0.592 -0.406 -12.099 1.00 0.68 H new ATOM 0 HG23 THR A 11 0.712 -1.138 -11.135 1.00 0.68 H new ATOM 178 N GLY A 12 -2.540 1.405 -10.329 1.00 0.62 N ATOM 179 CA GLY A 12 -2.588 2.691 -10.993 1.00 0.81 C ATOM 180 C GLY A 12 -2.664 2.460 -12.494 1.00 0.67 C ATOM 181 O GLY A 12 -2.227 1.414 -12.978 1.00 0.70 O ATOM 0 H GLY A 12 -3.452 0.962 -10.218 1.00 0.62 H new ATOM 0 HA2 GLY A 12 -3.454 3.260 -10.654 1.00 0.81 H new ATOM 0 HA3 GLY A 12 -1.704 3.278 -10.745 1.00 0.81 H new ATOM 185 N PRO A 13 -3.217 3.412 -13.255 1.00 0.79 N ATOM 186 CA PRO A 13 -3.313 3.303 -14.700 1.00 0.93 C ATOM 187 C PRO A 13 -1.942 3.554 -15.343 1.00 0.89 C ATOM 188 O PRO A 13 -1.833 4.412 -16.218 1.00 1.64 O ATOM 189 CB PRO A 13 -4.381 4.348 -15.082 1.00 1.27 C ATOM 190 CG PRO A 13 -4.277 5.416 -13.991 1.00 1.27 C ATOM 191 CD PRO A 13 -3.836 4.628 -12.757 1.00 1.02 C ATOM 0 HA PRO A 13 -3.601 2.313 -15.055 1.00 0.93 H new ATOM 0 HB2 PRO A 13 -4.190 4.769 -16.069 1.00 1.27 H new ATOM 0 HB3 PRO A 13 -5.377 3.906 -15.111 1.00 1.27 H new ATOM 0 HG2 PRO A 13 -3.554 6.188 -14.253 1.00 1.27 H new ATOM 0 HG3 PRO A 13 -5.232 5.916 -13.827 1.00 1.27 H new ATOM 0 HD2 PRO A 13 -3.133 5.205 -12.157 1.00 1.02 H new ATOM 0 HD3 PRO A 13 -4.688 4.398 -12.117 1.00 1.02 H new ATOM 199 N CYS A 14 -0.888 2.835 -14.908 1.00 0.63 N ATOM 200 CA CYS A 14 0.484 3.115 -15.338 1.00 0.58 C ATOM 201 C CYS A 14 1.341 1.853 -15.427 1.00 0.67 C ATOM 202 O CYS A 14 1.200 0.943 -14.613 1.00 1.24 O ATOM 203 CB CYS A 14 1.098 4.113 -14.369 1.00 0.93 C ATOM 204 SG CYS A 14 0.307 5.734 -14.527 1.00 1.73 S ATOM 0 H CYS A 14 -0.968 2.054 -14.257 1.00 0.63 H new ATOM 0 HA CYS A 14 0.452 3.531 -16.345 1.00 0.58 H new ATOM 0 HB2 CYS A 14 0.989 3.749 -13.347 1.00 0.93 H new ATOM 0 HB3 CYS A 14 2.167 4.205 -14.563 1.00 0.93 H new ATOM 209 N LYS A 15 2.243 1.791 -16.417 1.00 0.67 N ATOM 210 CA LYS A 15 2.945 0.562 -16.769 1.00 0.89 C ATOM 211 C LYS A 15 4.262 0.493 -16.005 1.00 0.93 C ATOM 212 O LYS A 15 5.337 0.634 -16.585 1.00 1.60 O ATOM 213 CB LYS A 15 3.147 0.465 -18.292 1.00 1.22 C ATOM 214 CG LYS A 15 3.854 -0.852 -18.673 1.00 2.86 C ATOM 215 CD LYS A 15 3.037 -1.711 -19.649 1.00 3.16 C ATOM 216 CE LYS A 15 3.676 -3.103 -19.812 1.00 4.88 C ATOM 217 NZ LYS A 15 2.827 -4.023 -20.600 1.00 5.41 N ATOM 0 H LYS A 15 2.502 2.593 -16.991 1.00 0.67 H new ATOM 0 HA LYS A 15 2.342 -0.299 -16.480 1.00 0.89 H new ATOM 0 HB2 LYS A 15 2.182 0.522 -18.795 1.00 1.22 H new ATOM 0 HB3 LYS A 15 3.738 1.313 -18.639 1.00 1.22 H new ATOM 0 HG2 LYS A 15 4.821 -0.622 -19.121 1.00 2.86 H new ATOM 0 HG3 LYS A 15 4.051 -1.427 -17.768 1.00 2.86 H new ATOM 0 HD2 LYS A 15 2.015 -1.814 -19.283 1.00 3.16 H new ATOM 0 HD3 LYS A 15 2.980 -1.215 -20.618 1.00 3.16 H new ATOM 0 HE2 LYS A 15 4.646 -3.000 -20.299 1.00 4.88 H new ATOM 0 HE3 LYS A 15 3.858 -3.534 -18.828 1.00 4.88 H new ATOM 0 HZ1 LYS A 15 3.299 -4.946 -20.682 1.00 5.41 H new ATOM 0 HZ2 LYS A 15 1.911 -4.144 -20.123 1.00 5.41 H new ATOM 0 HZ3 LYS A 15 2.674 -3.627 -21.549 1.00 5.41 H new ATOM 231 N ALA A 16 4.173 0.234 -14.703 1.00 0.89 N ATOM 232 CA ALA A 16 5.338 -0.022 -13.872 1.00 0.88 C ATOM 233 C ALA A 16 5.044 -1.148 -12.881 1.00 0.80 C ATOM 234 O ALA A 16 3.915 -1.634 -12.821 1.00 0.87 O ATOM 235 CB ALA A 16 5.768 1.290 -13.219 1.00 1.03 C ATOM 0 H ALA A 16 3.288 0.196 -14.197 1.00 0.89 H new ATOM 0 HA ALA A 16 6.180 -0.375 -14.468 1.00 0.88 H new ATOM 0 HB1 ALA A 16 6.642 1.115 -12.591 1.00 1.03 H new ATOM 0 HB2 ALA A 16 6.016 2.017 -13.992 1.00 1.03 H new ATOM 0 HB3 ALA A 16 4.953 1.676 -12.607 1.00 1.03 H new ATOM 241 N ARG A 17 6.080 -1.616 -12.171 1.00 0.75 N ATOM 242 CA ARG A 17 6.000 -2.759 -11.282 1.00 0.73 C ATOM 243 C ARG A 17 6.852 -2.527 -10.024 1.00 0.88 C ATOM 244 O ARG A 17 7.682 -3.350 -9.640 1.00 1.87 O ATOM 245 CB ARG A 17 6.425 -4.045 -12.002 1.00 0.69 C ATOM 246 CG ARG A 17 6.061 -4.194 -13.490 1.00 1.13 C ATOM 247 CD ARG A 17 6.980 -3.420 -14.457 1.00 2.21 C ATOM 248 NE ARG A 17 7.882 -4.304 -15.220 1.00 3.31 N ATOM 249 CZ ARG A 17 9.093 -4.735 -14.825 1.00 4.95 C ATOM 250 NH1 ARG A 17 9.559 -4.416 -13.614 1.00 5.92 N ATOM 251 NH2 ARG A 17 9.835 -5.484 -15.650 1.00 6.34 N ATOM 0 H ARG A 17 7.009 -1.196 -12.207 1.00 0.75 H new ATOM 0 HA ARG A 17 4.961 -2.877 -10.973 1.00 0.73 H new ATOM 0 HB2 ARG A 17 7.508 -4.136 -11.912 1.00 0.69 H new ATOM 0 HB3 ARG A 17 5.989 -4.888 -11.466 1.00 0.69 H new ATOM 0 HG2 ARG A 17 6.088 -5.252 -13.753 1.00 1.13 H new ATOM 0 HG3 ARG A 17 5.035 -3.855 -13.635 1.00 1.13 H new ATOM 0 HD2 ARG A 17 6.367 -2.846 -15.152 1.00 2.21 H new ATOM 0 HD3 ARG A 17 7.575 -2.703 -13.890 1.00 2.21 H new ATOM 0 HE ARG A 17 7.556 -4.618 -16.134 1.00 3.31 H new ATOM 0 HH11 ARG A 17 8.996 -3.844 -12.985 1.00 5.92 H new ATOM 0 HH12 ARG A 17 10.478 -4.745 -13.318 1.00 5.92 H new ATOM 0 HH21 ARG A 17 9.481 -5.726 -16.576 1.00 6.34 H new ATOM 0 HH22 ARG A 17 10.754 -5.812 -15.353 1.00 6.34 H new ATOM 265 N ILE A 18 6.659 -1.378 -9.397 1.00 0.38 N ATOM 266 CA ILE A 18 7.336 -0.953 -8.183 1.00 0.37 C ATOM 267 C ILE A 18 6.758 -1.728 -7.000 1.00 0.30 C ATOM 268 O ILE A 18 5.598 -1.545 -6.647 1.00 0.28 O ATOM 269 CB ILE A 18 7.165 0.568 -7.992 1.00 0.38 C ATOM 270 CG1 ILE A 18 7.723 1.304 -9.220 1.00 0.49 C ATOM 271 CG2 ILE A 18 7.877 1.035 -6.707 1.00 0.47 C ATOM 272 CD1 ILE A 18 7.584 2.833 -9.167 1.00 0.50 C ATOM 0 H ILE A 18 5.994 -0.683 -9.737 1.00 0.38 H new ATOM 0 HA ILE A 18 8.404 -1.161 -8.253 1.00 0.37 H new ATOM 0 HB ILE A 18 6.105 0.799 -7.891 1.00 0.38 H new ATOM 0 HG12 ILE A 18 8.778 1.052 -9.330 1.00 0.49 H new ATOM 0 HG13 ILE A 18 7.213 0.937 -10.110 1.00 0.49 H new ATOM 0 HG21 ILE A 18 7.746 2.111 -6.589 1.00 0.47 H new ATOM 0 HG22 ILE A 18 7.449 0.520 -5.847 1.00 0.47 H new ATOM 0 HG23 ILE A 18 8.940 0.805 -6.776 1.00 0.47 H new ATOM 0 HD11 ILE A 18 8.004 3.268 -10.074 1.00 0.50 H new ATOM 0 HD12 ILE A 18 6.530 3.100 -9.091 1.00 0.50 H new ATOM 0 HD13 ILE A 18 8.119 3.217 -8.299 1.00 0.50 H new ATOM 284 N ILE A 19 7.561 -2.579 -6.361 1.00 0.31 N ATOM 285 CA ILE A 19 7.148 -3.269 -5.148 1.00 0.28 C ATOM 286 C ILE A 19 6.866 -2.216 -4.065 1.00 0.28 C ATOM 287 O ILE A 19 7.729 -1.402 -3.739 1.00 0.37 O ATOM 288 CB ILE A 19 8.215 -4.304 -4.735 1.00 0.33 C ATOM 289 CG1 ILE A 19 8.536 -5.296 -5.877 1.00 0.40 C ATOM 290 CG2 ILE A 19 7.828 -5.064 -3.453 1.00 0.35 C ATOM 291 CD1 ILE A 19 7.392 -6.257 -6.230 1.00 0.40 C ATOM 0 H ILE A 19 8.507 -2.805 -6.669 1.00 0.31 H new ATOM 0 HA ILE A 19 6.231 -3.835 -5.309 1.00 0.28 H new ATOM 0 HB ILE A 19 9.119 -3.733 -4.522 1.00 0.33 H new ATOM 0 HG12 ILE A 19 8.804 -4.729 -6.768 1.00 0.40 H new ATOM 0 HG13 ILE A 19 9.411 -5.882 -5.596 1.00 0.40 H new ATOM 0 HG21 ILE A 19 8.611 -5.780 -3.204 1.00 0.35 H new ATOM 0 HG22 ILE A 19 7.710 -4.356 -2.632 1.00 0.35 H new ATOM 0 HG23 ILE A 19 6.889 -5.594 -3.614 1.00 0.35 H new ATOM 0 HD11 ILE A 19 7.706 -6.915 -7.040 1.00 0.40 H new ATOM 0 HD12 ILE A 19 7.136 -6.855 -5.355 1.00 0.40 H new ATOM 0 HD13 ILE A 19 6.520 -5.684 -6.546 1.00 0.40 H new ATOM 303 N ARG A 20 5.639 -2.213 -3.544 1.00 0.24 N ATOM 304 CA ARG A 20 5.131 -1.310 -2.524 1.00 0.27 C ATOM 305 C ARG A 20 4.430 -2.150 -1.461 1.00 0.25 C ATOM 306 O ARG A 20 4.320 -3.364 -1.622 1.00 0.26 O ATOM 307 CB ARG A 20 4.138 -0.338 -3.176 1.00 0.31 C ATOM 308 CG ARG A 20 4.826 0.862 -3.836 1.00 0.38 C ATOM 309 CD ARG A 20 5.403 1.816 -2.783 1.00 0.75 C ATOM 310 NE ARG A 20 5.501 3.187 -3.312 1.00 1.60 N ATOM 311 CZ ARG A 20 5.256 4.311 -2.615 1.00 2.66 C ATOM 312 NH1 ARG A 20 5.027 4.251 -1.298 1.00 3.32 N ATOM 313 NH2 ARG A 20 5.236 5.491 -3.247 1.00 3.43 N ATOM 0 H ARG A 20 4.933 -2.885 -3.845 1.00 0.24 H new ATOM 0 HA ARG A 20 5.937 -0.737 -2.067 1.00 0.27 H new ATOM 0 HB2 ARG A 20 3.553 -0.872 -3.925 1.00 0.31 H new ATOM 0 HB3 ARG A 20 3.439 0.020 -2.421 1.00 0.31 H new ATOM 0 HG2 ARG A 20 5.624 0.512 -4.491 1.00 0.38 H new ATOM 0 HG3 ARG A 20 4.111 1.396 -4.462 1.00 0.38 H new ATOM 0 HD2 ARG A 20 4.771 1.809 -1.895 1.00 0.75 H new ATOM 0 HD3 ARG A 20 6.389 1.470 -2.475 1.00 0.75 H new ATOM 0 HE ARG A 20 5.778 3.293 -4.288 1.00 1.60 H new ATOM 0 HH11 ARG A 20 5.038 3.351 -0.819 1.00 3.32 H new ATOM 0 HH12 ARG A 20 4.842 5.106 -0.773 1.00 3.32 H new ATOM 0 HH21 ARG A 20 5.406 5.534 -4.252 1.00 3.43 H new ATOM 0 HH22 ARG A 20 5.051 6.347 -2.724 1.00 3.43 H new ATOM 327 N TYR A 21 3.982 -1.519 -0.371 1.00 0.26 N ATOM 328 CA TYR A 21 3.291 -2.195 0.714 1.00 0.26 C ATOM 329 C TYR A 21 2.018 -1.444 1.068 1.00 0.25 C ATOM 330 O TYR A 21 1.854 -0.286 0.693 1.00 0.26 O ATOM 331 CB TYR A 21 4.154 -2.346 1.977 1.00 0.27 C ATOM 332 CG TYR A 21 5.584 -2.857 1.824 1.00 0.32 C ATOM 333 CD1 TYR A 21 6.492 -2.270 0.924 1.00 0.35 C ATOM 334 CD2 TYR A 21 6.028 -3.926 2.620 1.00 0.39 C ATOM 335 CE1 TYR A 21 7.692 -2.919 0.596 1.00 0.45 C ATOM 336 CE2 TYR A 21 7.285 -4.508 2.383 1.00 0.48 C ATOM 337 CZ TYR A 21 8.090 -4.040 1.339 1.00 0.51 C ATOM 338 OH TYR A 21 9.266 -4.681 1.076 1.00 0.68 O ATOM 0 H TYR A 21 4.093 -0.516 -0.223 1.00 0.26 H new ATOM 0 HA TYR A 21 3.059 -3.198 0.355 1.00 0.26 H new ATOM 0 HB2 TYR A 21 4.200 -1.373 2.466 1.00 0.27 H new ATOM 0 HB3 TYR A 21 3.632 -3.019 2.657 1.00 0.27 H new ATOM 0 HD1 TYR A 21 6.263 -1.312 0.482 1.00 0.35 H new ATOM 0 HD2 TYR A 21 5.402 -4.301 3.416 1.00 0.39 H new ATOM 0 HE1 TYR A 21 8.302 -2.559 -0.219 1.00 0.45 H new ATOM 0 HE2 TYR A 21 7.630 -5.318 3.008 1.00 0.48 H new ATOM 0 HH TYR A 21 9.373 -5.434 1.694 1.00 0.68 H new ATOM 348 N PHE A 22 1.141 -2.105 1.815 1.00 0.25 N ATOM 349 CA PHE A 22 -0.168 -1.603 2.204 1.00 0.27 C ATOM 350 C PHE A 22 -0.644 -2.360 3.439 1.00 0.28 C ATOM 351 O PHE A 22 -0.344 -3.545 3.580 1.00 0.33 O ATOM 352 CB PHE A 22 -1.192 -1.740 1.061 1.00 0.27 C ATOM 353 CG PHE A 22 -1.705 -3.142 0.761 1.00 0.24 C ATOM 354 CD1 PHE A 22 -0.823 -4.162 0.357 1.00 0.23 C ATOM 355 CD2 PHE A 22 -3.075 -3.434 0.912 1.00 0.34 C ATOM 356 CE1 PHE A 22 -1.295 -5.469 0.146 1.00 0.24 C ATOM 357 CE2 PHE A 22 -3.547 -4.742 0.707 1.00 0.34 C ATOM 358 CZ PHE A 22 -2.658 -5.760 0.322 1.00 0.27 C ATOM 0 H PHE A 22 1.331 -3.039 2.179 1.00 0.25 H new ATOM 0 HA PHE A 22 -0.080 -0.541 2.432 1.00 0.27 H new ATOM 0 HB2 PHE A 22 -2.049 -1.108 1.295 1.00 0.27 H new ATOM 0 HB3 PHE A 22 -0.741 -1.342 0.152 1.00 0.27 H new ATOM 0 HD1 PHE A 22 0.223 -3.939 0.208 1.00 0.23 H new ATOM 0 HD2 PHE A 22 -3.765 -2.650 1.186 1.00 0.34 H new ATOM 0 HE1 PHE A 22 -0.610 -6.249 -0.151 1.00 0.24 H new ATOM 0 HE2 PHE A 22 -4.595 -4.965 0.846 1.00 0.34 H new ATOM 0 HZ PHE A 22 -3.022 -6.764 0.162 1.00 0.27 H new ATOM 368 N TYR A 23 -1.381 -1.698 4.333 1.00 0.28 N ATOM 369 CA TYR A 23 -2.148 -2.407 5.348 1.00 0.30 C ATOM 370 C TYR A 23 -3.264 -3.164 4.632 1.00 0.32 C ATOM 371 O TYR A 23 -4.113 -2.542 3.991 1.00 0.43 O ATOM 372 CB TYR A 23 -2.694 -1.404 6.364 1.00 0.34 C ATOM 373 CG TYR A 23 -3.625 -1.954 7.436 1.00 0.64 C ATOM 374 CD1 TYR A 23 -5.019 -1.933 7.242 1.00 0.95 C ATOM 375 CD2 TYR A 23 -3.114 -2.335 8.691 1.00 1.02 C ATOM 376 CE1 TYR A 23 -5.891 -2.208 8.304 1.00 1.34 C ATOM 377 CE2 TYR A 23 -3.988 -2.682 9.739 1.00 1.28 C ATOM 378 CZ TYR A 23 -5.378 -2.623 9.540 1.00 1.34 C ATOM 379 OH TYR A 23 -6.236 -2.927 10.556 1.00 1.68 O ATOM 0 H TYR A 23 -1.460 -0.682 4.372 1.00 0.28 H new ATOM 0 HA TYR A 23 -1.531 -3.118 5.898 1.00 0.30 H new ATOM 0 HB2 TYR A 23 -1.848 -0.927 6.860 1.00 0.34 H new ATOM 0 HB3 TYR A 23 -3.226 -0.623 5.820 1.00 0.34 H new ATOM 0 HD1 TYR A 23 -5.420 -1.703 6.266 1.00 0.95 H new ATOM 0 HD2 TYR A 23 -2.046 -2.361 8.851 1.00 1.02 H new ATOM 0 HE1 TYR A 23 -6.957 -2.100 8.170 1.00 1.34 H new ATOM 0 HE2 TYR A 23 -3.591 -2.993 10.694 1.00 1.28 H new ATOM 0 HH TYR A 23 -5.724 -3.199 11.346 1.00 1.68 H new ATOM 389 N ASN A 24 -3.258 -4.496 4.726 1.00 0.30 N ATOM 390 CA ASN A 24 -4.341 -5.320 4.213 1.00 0.33 C ATOM 391 C ASN A 24 -5.309 -5.590 5.343 1.00 0.32 C ATOM 392 O ASN A 24 -5.087 -6.511 6.124 1.00 0.37 O ATOM 393 CB ASN A 24 -3.824 -6.655 3.675 1.00 0.41 C ATOM 394 CG ASN A 24 -4.922 -7.507 3.055 1.00 0.47 C ATOM 395 OD1 ASN A 24 -6.079 -7.106 3.009 1.00 0.48 O ATOM 396 ND2 ASN A 24 -4.572 -8.681 2.546 1.00 0.55 N ATOM 0 H ASN A 24 -2.502 -5.027 5.159 1.00 0.30 H new ATOM 0 HA ASN A 24 -4.826 -4.789 3.394 1.00 0.33 H new ATOM 0 HB2 ASN A 24 -3.052 -6.466 2.929 1.00 0.41 H new ATOM 0 HB3 ASN A 24 -3.354 -7.211 4.486 1.00 0.41 H new ATOM 0 HD21 ASN A 24 -5.273 -9.274 2.103 1.00 0.55 H new ATOM 0 HD22 ASN A 24 -3.601 -8.990 2.598 1.00 0.55 H new ATOM 403 N ALA A 25 -6.416 -4.852 5.386 1.00 0.36 N ATOM 404 CA ALA A 25 -7.496 -5.104 6.328 1.00 0.37 C ATOM 405 C ALA A 25 -7.981 -6.558 6.306 1.00 0.38 C ATOM 406 O ALA A 25 -8.578 -7.005 7.283 1.00 0.41 O ATOM 407 CB ALA A 25 -8.653 -4.161 6.010 1.00 0.54 C ATOM 0 H ALA A 25 -6.587 -4.061 4.765 1.00 0.36 H new ATOM 0 HA ALA A 25 -7.113 -4.922 7.332 1.00 0.37 H new ATOM 0 HB1 ALA A 25 -9.470 -4.339 6.709 1.00 0.54 H new ATOM 0 HB2 ALA A 25 -8.316 -3.128 6.101 1.00 0.54 H new ATOM 0 HB3 ALA A 25 -9.000 -4.341 4.993 1.00 0.54 H new ATOM 413 N LYS A 26 -7.737 -7.305 5.220 1.00 0.46 N ATOM 414 CA LYS A 26 -8.214 -8.680 5.137 1.00 0.59 C ATOM 415 C LYS A 26 -7.348 -9.593 6.012 1.00 0.71 C ATOM 416 O LYS A 26 -7.817 -10.640 6.457 1.00 0.97 O ATOM 417 CB LYS A 26 -8.269 -9.120 3.664 1.00 0.78 C ATOM 418 CG LYS A 26 -9.293 -10.229 3.374 1.00 0.97 C ATOM 419 CD LYS A 26 -8.662 -11.630 3.414 1.00 2.42 C ATOM 420 CE LYS A 26 -9.708 -12.737 3.197 1.00 3.24 C ATOM 421 NZ LYS A 26 -10.325 -13.180 4.467 1.00 4.63 N ATOM 0 H LYS A 26 -7.220 -6.981 4.402 1.00 0.46 H new ATOM 0 HA LYS A 26 -9.229 -8.753 5.528 1.00 0.59 H new ATOM 0 HB2 LYS A 26 -8.505 -8.253 3.046 1.00 0.78 H new ATOM 0 HB3 LYS A 26 -7.280 -9.467 3.363 1.00 0.78 H new ATOM 0 HG2 LYS A 26 -10.100 -10.175 4.105 1.00 0.97 H new ATOM 0 HG3 LYS A 26 -9.739 -10.062 2.394 1.00 0.97 H new ATOM 0 HD2 LYS A 26 -7.892 -11.703 2.646 1.00 2.42 H new ATOM 0 HD3 LYS A 26 -8.170 -11.779 4.375 1.00 2.42 H new ATOM 0 HE2 LYS A 26 -10.485 -12.373 2.525 1.00 3.24 H new ATOM 0 HE3 LYS A 26 -9.236 -13.589 2.708 1.00 3.24 H new ATOM 0 HZ1 LYS A 26 -11.023 -13.926 4.272 1.00 4.63 H new ATOM 0 HZ2 LYS A 26 -9.588 -13.552 5.100 1.00 4.63 H new ATOM 0 HZ3 LYS A 26 -10.798 -12.374 4.923 1.00 4.63 H new ATOM 435 N ALA A 27 -6.090 -9.200 6.250 1.00 0.62 N ATOM 436 CA ALA A 27 -5.125 -9.933 7.065 1.00 0.80 C ATOM 437 C ALA A 27 -4.868 -9.229 8.406 1.00 0.83 C ATOM 438 O ALA A 27 -4.470 -9.868 9.375 1.00 1.07 O ATOM 439 CB ALA A 27 -3.824 -10.073 6.273 1.00 0.89 C ATOM 0 H ALA A 27 -5.708 -8.335 5.866 1.00 0.62 H new ATOM 0 HA ALA A 27 -5.530 -10.918 7.295 1.00 0.80 H new ATOM 0 HB1 ALA A 27 -3.092 -10.619 6.869 1.00 0.89 H new ATOM 0 HB2 ALA A 27 -4.018 -10.617 5.348 1.00 0.89 H new ATOM 0 HB3 ALA A 27 -3.434 -9.083 6.037 1.00 0.89 H new ATOM 445 N GLY A 28 -5.063 -7.908 8.443 1.00 0.71 N ATOM 446 CA GLY A 28 -4.823 -7.053 9.592 1.00 0.88 C ATOM 447 C GLY A 28 -3.344 -6.699 9.762 1.00 0.90 C ATOM 448 O GLY A 28 -2.933 -6.367 10.872 1.00 1.90 O ATOM 0 H GLY A 28 -5.407 -7.390 7.635 1.00 0.71 H new ATOM 0 HA2 GLY A 28 -5.403 -6.136 9.485 1.00 0.88 H new ATOM 0 HA3 GLY A 28 -5.179 -7.552 10.493 1.00 0.88 H new ATOM 452 N LEU A 29 -2.542 -6.745 8.689 1.00 0.46 N ATOM 453 CA LEU A 29 -1.100 -6.531 8.759 1.00 0.41 C ATOM 454 C LEU A 29 -0.595 -5.876 7.469 1.00 0.41 C ATOM 455 O LEU A 29 -1.364 -5.750 6.509 1.00 0.65 O ATOM 456 CB LEU A 29 -0.420 -7.883 9.026 1.00 0.67 C ATOM 457 CG LEU A 29 0.969 -7.738 9.676 1.00 1.24 C ATOM 458 CD1 LEU A 29 1.005 -8.518 10.992 1.00 2.55 C ATOM 459 CD2 LEU A 29 2.068 -8.253 8.743 1.00 2.13 C ATOM 0 H LEU A 29 -2.883 -6.933 7.746 1.00 0.46 H new ATOM 0 HA LEU A 29 -0.854 -5.850 9.574 1.00 0.41 H new ATOM 0 HB2 LEU A 29 -1.058 -8.483 9.675 1.00 0.67 H new ATOM 0 HB3 LEU A 29 -0.321 -8.426 8.086 1.00 0.67 H new ATOM 0 HG LEU A 29 1.149 -6.680 9.869 1.00 1.24 H new ATOM 0 HD11 LEU A 29 1.989 -8.414 11.450 1.00 2.55 H new ATOM 0 HD12 LEU A 29 0.246 -8.125 11.669 1.00 2.55 H new ATOM 0 HD13 LEU A 29 0.806 -9.572 10.796 1.00 2.55 H new ATOM 0 HD21 LEU A 29 3.038 -8.139 9.226 1.00 2.13 H new ATOM 0 HD22 LEU A 29 1.894 -9.306 8.522 1.00 2.13 H new ATOM 0 HD23 LEU A 29 2.055 -7.681 7.815 1.00 2.13 H new ATOM 471 N CYS A 30 0.673 -5.437 7.449 1.00 0.27 N ATOM 472 CA CYS A 30 1.223 -4.723 6.302 1.00 0.24 C ATOM 473 C CYS A 30 1.856 -5.710 5.328 1.00 0.27 C ATOM 474 O CYS A 30 2.727 -6.485 5.719 1.00 0.37 O ATOM 475 CB CYS A 30 2.217 -3.672 6.779 1.00 0.33 C ATOM 476 SG CYS A 30 1.461 -2.378 7.794 1.00 0.44 S ATOM 0 H CYS A 30 1.331 -5.567 8.217 1.00 0.27 H new ATOM 0 HA CYS A 30 0.424 -4.206 5.770 1.00 0.24 H new ATOM 0 HB2 CYS A 30 3.004 -4.161 7.353 1.00 0.33 H new ATOM 0 HB3 CYS A 30 2.693 -3.213 5.913 1.00 0.33 H new ATOM 481 N GLN A 31 1.401 -5.708 4.075 1.00 0.28 N ATOM 482 CA GLN A 31 1.736 -6.709 3.069 1.00 0.34 C ATOM 483 C GLN A 31 2.275 -5.987 1.858 1.00 0.27 C ATOM 484 O GLN A 31 2.101 -4.776 1.735 1.00 0.25 O ATOM 485 CB GLN A 31 0.500 -7.535 2.681 1.00 0.47 C ATOM 486 CG GLN A 31 0.365 -8.760 3.589 1.00 0.67 C ATOM 487 CD GLN A 31 -0.993 -9.444 3.480 1.00 0.87 C ATOM 488 OE1 GLN A 31 -1.795 -9.157 2.595 1.00 1.66 O ATOM 489 NE2 GLN A 31 -1.270 -10.360 4.400 1.00 1.28 N ATOM 0 H GLN A 31 0.770 -4.987 3.724 1.00 0.28 H new ATOM 0 HA GLN A 31 2.480 -7.398 3.470 1.00 0.34 H new ATOM 0 HB2 GLN A 31 -0.395 -6.918 2.758 1.00 0.47 H new ATOM 0 HB3 GLN A 31 0.580 -7.853 1.641 1.00 0.47 H new ATOM 0 HG2 GLN A 31 1.147 -9.477 3.339 1.00 0.67 H new ATOM 0 HG3 GLN A 31 0.530 -8.457 4.623 1.00 0.67 H new ATOM 0 HE21 GLN A 31 -0.586 -10.579 5.124 1.00 1.28 H new ATOM 0 HE22 GLN A 31 -2.167 -10.845 4.383 1.00 1.28 H new ATOM 498 N THR A 32 2.933 -6.744 0.986 1.00 0.36 N ATOM 499 CA THR A 32 3.589 -6.229 -0.198 1.00 0.29 C ATOM 500 C THR A 32 2.632 -6.346 -1.385 1.00 0.29 C ATOM 501 O THR A 32 1.695 -7.146 -1.354 1.00 0.36 O ATOM 502 CB THR A 32 4.903 -6.994 -0.424 1.00 0.31 C ATOM 503 OG1 THR A 32 4.647 -8.325 -0.818 1.00 0.42 O ATOM 504 CG2 THR A 32 5.739 -7.054 0.859 1.00 0.46 C ATOM 0 H THR A 32 3.024 -7.755 1.090 1.00 0.36 H new ATOM 0 HA THR A 32 3.843 -5.176 -0.078 1.00 0.29 H new ATOM 0 HB THR A 32 5.445 -6.459 -1.203 1.00 0.31 H new ATOM 0 HG1 THR A 32 5.496 -8.794 -0.958 1.00 0.42 H new ATOM 0 HG21 THR A 32 6.662 -7.601 0.667 1.00 0.46 H new ATOM 0 HG22 THR A 32 5.979 -6.042 1.185 1.00 0.46 H new ATOM 0 HG23 THR A 32 5.172 -7.562 1.639 1.00 0.46 H new ATOM 512 N PHE A 33 2.846 -5.547 -2.430 1.00 0.25 N ATOM 513 CA PHE A 33 2.124 -5.646 -3.684 1.00 0.25 C ATOM 514 C PHE A 33 2.948 -4.952 -4.762 1.00 0.21 C ATOM 515 O PHE A 33 3.925 -4.273 -4.447 1.00 0.21 O ATOM 516 CB PHE A 33 0.721 -5.037 -3.554 1.00 0.30 C ATOM 517 CG PHE A 33 0.670 -3.520 -3.602 1.00 0.25 C ATOM 518 CD1 PHE A 33 1.077 -2.755 -2.495 1.00 0.25 C ATOM 519 CD2 PHE A 33 0.164 -2.873 -4.745 1.00 0.28 C ATOM 520 CE1 PHE A 33 0.933 -1.357 -2.515 1.00 0.28 C ATOM 521 CE2 PHE A 33 0.039 -1.476 -4.773 1.00 0.30 C ATOM 522 CZ PHE A 33 0.421 -0.718 -3.656 1.00 0.31 C ATOM 0 H PHE A 33 3.541 -4.800 -2.422 1.00 0.25 H new ATOM 0 HA PHE A 33 1.983 -6.691 -3.959 1.00 0.25 H new ATOM 0 HB2 PHE A 33 0.095 -5.432 -4.354 1.00 0.30 H new ATOM 0 HB3 PHE A 33 0.283 -5.370 -2.613 1.00 0.30 H new ATOM 0 HD1 PHE A 33 1.500 -3.242 -1.629 1.00 0.25 H new ATOM 0 HD2 PHE A 33 -0.130 -3.456 -5.606 1.00 0.28 H new ATOM 0 HE1 PHE A 33 1.217 -0.773 -1.652 1.00 0.28 H new ATOM 0 HE2 PHE A 33 -0.350 -0.985 -5.653 1.00 0.30 H new ATOM 0 HZ PHE A 33 0.321 0.357 -3.674 1.00 0.31 H new ATOM 532 N VAL A 34 2.563 -5.117 -6.027 1.00 0.26 N ATOM 533 CA VAL A 34 3.181 -4.410 -7.135 1.00 0.24 C ATOM 534 C VAL A 34 2.368 -3.152 -7.420 1.00 0.25 C ATOM 535 O VAL A 34 1.157 -3.247 -7.590 1.00 0.31 O ATOM 536 CB VAL A 34 3.229 -5.315 -8.374 1.00 0.30 C ATOM 537 CG1 VAL A 34 3.923 -4.547 -9.503 1.00 0.45 C ATOM 538 CG2 VAL A 34 3.961 -6.629 -8.062 1.00 0.44 C ATOM 0 H VAL A 34 1.812 -5.747 -6.307 1.00 0.26 H new ATOM 0 HA VAL A 34 4.204 -4.133 -6.880 1.00 0.24 H new ATOM 0 HB VAL A 34 2.217 -5.580 -8.682 1.00 0.30 H new ATOM 0 HG11 VAL A 34 3.968 -5.173 -10.394 1.00 0.45 H new ATOM 0 HG12 VAL A 34 3.361 -3.639 -9.725 1.00 0.45 H new ATOM 0 HG13 VAL A 34 4.934 -4.282 -9.195 1.00 0.45 H new ATOM 0 HG21 VAL A 34 3.983 -7.254 -8.955 1.00 0.44 H new ATOM 0 HG22 VAL A 34 4.981 -6.411 -7.747 1.00 0.44 H new ATOM 0 HG23 VAL A 34 3.439 -7.155 -7.263 1.00 0.44 H new ATOM 548 N TYR A 35 3.026 -1.995 -7.499 1.00 0.29 N ATOM 549 CA TYR A 35 2.414 -0.724 -7.822 1.00 0.29 C ATOM 550 C TYR A 35 3.001 -0.236 -9.138 1.00 0.30 C ATOM 551 O TYR A 35 4.180 -0.421 -9.407 1.00 0.40 O ATOM 552 CB TYR A 35 2.699 0.263 -6.687 1.00 0.29 C ATOM 553 CG TYR A 35 2.305 1.700 -6.962 1.00 0.30 C ATOM 554 CD1 TYR A 35 0.950 2.060 -7.077 1.00 0.32 C ATOM 555 CD2 TYR A 35 3.299 2.682 -7.107 1.00 0.36 C ATOM 556 CE1 TYR A 35 0.599 3.373 -7.444 1.00 0.39 C ATOM 557 CE2 TYR A 35 2.935 4.018 -7.317 1.00 0.40 C ATOM 558 CZ TYR A 35 1.606 4.336 -7.617 1.00 0.41 C ATOM 559 OH TYR A 35 1.320 5.576 -8.095 1.00 0.49 O ATOM 0 H TYR A 35 4.030 -1.924 -7.333 1.00 0.29 H new ATOM 0 HA TYR A 35 1.334 -0.819 -7.930 1.00 0.29 H new ATOM 0 HB2 TYR A 35 2.174 -0.075 -5.794 1.00 0.29 H new ATOM 0 HB3 TYR A 35 3.765 0.233 -6.461 1.00 0.29 H new ATOM 0 HD1 TYR A 35 0.179 1.329 -6.884 1.00 0.32 H new ATOM 0 HD2 TYR A 35 4.342 2.407 -7.057 1.00 0.36 H new ATOM 0 HE1 TYR A 35 -0.438 3.638 -7.591 1.00 0.39 H new ATOM 0 HE2 TYR A 35 3.677 4.800 -7.248 1.00 0.40 H new ATOM 0 HH TYR A 35 0.636 5.508 -8.794 1.00 0.49 H new ATOM 569 N GLY A 36 2.176 0.398 -9.957 1.00 0.35 N ATOM 570 CA GLY A 36 2.598 1.119 -11.138 1.00 0.44 C ATOM 571 C GLY A 36 3.448 2.322 -10.738 1.00 0.55 C ATOM 572 O GLY A 36 4.658 2.214 -10.578 1.00 1.05 O ATOM 0 H GLY A 36 1.167 0.423 -9.810 1.00 0.35 H new ATOM 0 HA2 GLY A 36 3.170 0.460 -11.792 1.00 0.44 H new ATOM 0 HA3 GLY A 36 1.727 1.450 -11.703 1.00 0.44 H new ATOM 576 N GLY A 37 2.816 3.484 -10.612 1.00 0.64 N ATOM 577 CA GLY A 37 3.448 4.801 -10.589 1.00 1.06 C ATOM 578 C GLY A 37 2.345 5.783 -10.958 1.00 1.47 C ATOM 579 O GLY A 37 1.326 5.285 -11.439 1.00 3.44 O ATOM 0 H GLY A 37 1.802 3.537 -10.519 1.00 0.64 H new ATOM 0 HA2 GLY A 37 3.859 5.023 -9.604 1.00 1.06 H new ATOM 0 HA3 GLY A 37 4.274 4.853 -11.298 1.00 1.06 H new ATOM 583 N CYS A 38 2.490 7.112 -10.745 1.00 1.32 N ATOM 584 CA CYS A 38 1.331 7.987 -10.964 1.00 1.07 C ATOM 585 C CYS A 38 0.070 7.656 -10.122 1.00 0.89 C ATOM 586 O CYS A 38 -0.353 6.513 -9.966 1.00 0.85 O ATOM 587 CB CYS A 38 0.961 8.132 -12.462 1.00 1.06 C ATOM 588 SG CYS A 38 1.661 7.049 -13.752 1.00 1.20 S ATOM 0 H CYS A 38 3.347 7.574 -10.440 1.00 1.32 H new ATOM 0 HA CYS A 38 1.684 8.950 -10.594 1.00 1.07 H new ATOM 0 HB2 CYS A 38 -0.123 8.034 -12.527 1.00 1.06 H new ATOM 0 HB3 CYS A 38 1.206 9.155 -12.747 1.00 1.06 H new ATOM 593 N ARG A 39 -0.583 8.685 -9.570 1.00 0.93 N ATOM 594 CA ARG A 39 -1.875 8.571 -8.883 1.00 0.87 C ATOM 595 C ARG A 39 -1.868 7.443 -7.840 1.00 0.66 C ATOM 596 O ARG A 39 -2.767 6.602 -7.793 1.00 0.66 O ATOM 597 CB ARG A 39 -3.040 8.426 -9.890 1.00 1.01 C ATOM 598 CG ARG A 39 -3.519 9.754 -10.494 1.00 1.65 C ATOM 599 CD ARG A 39 -2.594 10.333 -11.573 1.00 1.84 C ATOM 600 NE ARG A 39 -2.889 11.755 -11.818 1.00 3.06 N ATOM 601 CZ ARG A 39 -3.908 12.243 -12.544 1.00 3.39 C ATOM 602 NH1 ARG A 39 -4.739 11.409 -13.179 1.00 3.24 N ATOM 603 NH2 ARG A 39 -4.095 13.565 -12.621 1.00 4.79 N ATOM 0 H ARG A 39 -0.221 9.639 -9.589 1.00 0.93 H new ATOM 0 HA ARG A 39 -2.038 9.501 -8.338 1.00 0.87 H new ATOM 0 HB2 ARG A 39 -2.727 7.764 -10.698 1.00 1.01 H new ATOM 0 HB3 ARG A 39 -3.880 7.943 -9.390 1.00 1.01 H new ATOM 0 HG2 ARG A 39 -4.510 9.607 -10.924 1.00 1.65 H new ATOM 0 HG3 ARG A 39 -3.625 10.486 -9.693 1.00 1.65 H new ATOM 0 HD2 ARG A 39 -1.555 10.222 -11.263 1.00 1.84 H new ATOM 0 HD3 ARG A 39 -2.712 9.769 -12.498 1.00 1.84 H new ATOM 0 HE ARG A 39 -2.258 12.436 -11.395 1.00 3.06 H new ATOM 0 HH11 ARG A 39 -4.599 10.401 -13.112 1.00 3.24 H new ATOM 0 HH12 ARG A 39 -5.512 11.781 -13.730 1.00 3.24 H new ATOM 0 HH21 ARG A 39 -3.465 14.199 -12.129 1.00 4.79 H new ATOM 0 HH22 ARG A 39 -4.868 13.940 -13.171 1.00 4.79 H new ATOM 617 N ALA A 40 -0.835 7.427 -6.995 1.00 0.59 N ATOM 618 CA ALA A 40 -0.712 6.454 -5.927 1.00 0.55 C ATOM 619 C ALA A 40 -1.905 6.535 -4.973 1.00 0.72 C ATOM 620 O ALA A 40 -2.513 7.594 -4.815 1.00 0.96 O ATOM 621 CB ALA A 40 0.615 6.659 -5.190 1.00 0.57 C ATOM 0 H ALA A 40 -0.063 8.093 -7.039 1.00 0.59 H new ATOM 0 HA ALA A 40 -0.714 5.452 -6.357 1.00 0.55 H new ATOM 0 HB1 ALA A 40 0.703 5.926 -4.388 1.00 0.57 H new ATOM 0 HB2 ALA A 40 1.442 6.534 -5.889 1.00 0.57 H new ATOM 0 HB3 ALA A 40 0.645 7.663 -4.768 1.00 0.57 H new ATOM 627 N LYS A 41 -2.204 5.424 -4.296 1.00 0.74 N ATOM 628 CA LYS A 41 -3.178 5.432 -3.223 1.00 0.93 C ATOM 629 C LYS A 41 -2.513 5.885 -1.930 1.00 0.70 C ATOM 630 O LYS A 41 -1.291 5.947 -1.818 1.00 0.65 O ATOM 631 CB LYS A 41 -3.798 4.048 -3.045 1.00 1.13 C ATOM 632 CG LYS A 41 -4.480 3.559 -4.319 1.00 1.79 C ATOM 633 CD LYS A 41 -5.767 4.352 -4.585 1.00 1.68 C ATOM 634 CE LYS A 41 -6.920 3.359 -4.758 1.00 2.82 C ATOM 635 NZ LYS A 41 -8.240 4.013 -4.710 1.00 3.54 N ATOM 0 H LYS A 41 -1.782 4.513 -4.478 1.00 0.74 H new ATOM 0 HA LYS A 41 -3.976 6.129 -3.479 1.00 0.93 H new ATOM 0 HB2 LYS A 41 -3.024 3.339 -2.753 1.00 1.13 H new ATOM 0 HB3 LYS A 41 -4.525 4.078 -2.233 1.00 1.13 H new ATOM 0 HG2 LYS A 41 -3.800 3.665 -5.165 1.00 1.79 H new ATOM 0 HG3 LYS A 41 -4.713 2.498 -4.228 1.00 1.79 H new ATOM 0 HD2 LYS A 41 -5.972 5.031 -3.757 1.00 1.68 H new ATOM 0 HD3 LYS A 41 -5.657 4.965 -5.480 1.00 1.68 H new ATOM 0 HE2 LYS A 41 -6.809 2.841 -5.711 1.00 2.82 H new ATOM 0 HE3 LYS A 41 -6.864 2.602 -3.975 1.00 2.82 H new ATOM 0 HZ1 LYS A 41 -8.932 3.436 -5.230 1.00 3.54 H new ATOM 0 HZ2 LYS A 41 -8.544 4.110 -3.720 1.00 3.54 H new ATOM 0 HZ3 LYS A 41 -8.177 4.955 -5.146 1.00 3.54 H new ATOM 649 N ARG A 42 -3.355 6.235 -0.960 1.00 0.65 N ATOM 650 CA ARG A 42 -2.906 6.743 0.327 1.00 0.63 C ATOM 651 C ARG A 42 -2.197 5.612 1.092 1.00 0.46 C ATOM 652 O ARG A 42 -1.151 5.808 1.707 1.00 0.59 O ATOM 653 CB ARG A 42 -4.106 7.327 1.092 1.00 0.80 C ATOM 654 CG ARG A 42 -4.664 8.630 0.489 1.00 1.08 C ATOM 655 CD ARG A 42 -5.914 9.147 1.239 1.00 1.83 C ATOM 656 NE ARG A 42 -7.180 8.744 0.589 1.00 3.32 N ATOM 657 CZ ARG A 42 -8.413 8.780 1.136 1.00 4.25 C ATOM 658 NH1 ARG A 42 -8.587 9.120 2.419 1.00 4.14 N ATOM 659 NH2 ARG A 42 -9.479 8.471 0.389 1.00 5.82 N ATOM 0 H ARG A 42 -4.369 6.173 -1.048 1.00 0.65 H new ATOM 0 HA ARG A 42 -2.186 7.551 0.201 1.00 0.63 H new ATOM 0 HB2 ARG A 42 -4.902 6.583 1.120 1.00 0.80 H new ATOM 0 HB3 ARG A 42 -3.809 7.515 2.124 1.00 0.80 H new ATOM 0 HG2 ARG A 42 -3.889 9.397 0.511 1.00 1.08 H new ATOM 0 HG3 ARG A 42 -4.917 8.462 -0.558 1.00 1.08 H new ATOM 0 HD2 ARG A 42 -5.900 8.770 2.262 1.00 1.83 H new ATOM 0 HD3 ARG A 42 -5.872 10.235 1.299 1.00 1.83 H new ATOM 0 HE ARG A 42 -7.114 8.404 -0.371 1.00 3.32 H new ATOM 0 HH11 ARG A 42 -7.781 9.357 2.998 1.00 4.14 H new ATOM 0 HH12 ARG A 42 -9.526 9.143 2.818 1.00 4.14 H new ATOM 0 HH21 ARG A 42 -9.358 8.210 -0.589 1.00 5.82 H new ATOM 0 HH22 ARG A 42 -10.413 8.497 0.798 1.00 5.82 H new ATOM 673 N ASN A 43 -2.755 4.401 1.028 1.00 0.38 N ATOM 674 CA ASN A 43 -2.258 3.206 1.709 1.00 0.52 C ATOM 675 C ASN A 43 -1.090 2.576 0.939 1.00 0.53 C ATOM 676 O ASN A 43 -1.184 1.428 0.510 1.00 0.76 O ATOM 677 CB ASN A 43 -3.453 2.253 1.868 1.00 0.70 C ATOM 678 CG ASN A 43 -3.157 0.944 2.588 1.00 0.97 C ATOM 679 OD1 ASN A 43 -2.193 0.819 3.336 1.00 1.88 O ATOM 680 ND2 ASN A 43 -4.036 -0.031 2.400 1.00 0.44 N ATOM 0 H ASN A 43 -3.596 4.220 0.480 1.00 0.38 H new ATOM 0 HA ASN A 43 -1.853 3.449 2.691 1.00 0.52 H new ATOM 0 HB2 ASN A 43 -4.242 2.775 2.410 1.00 0.70 H new ATOM 0 HB3 ASN A 43 -3.845 2.022 0.878 1.00 0.70 H new ATOM 0 HD21 ASN A 43 -3.922 -0.921 2.885 1.00 0.44 H new ATOM 0 HD22 ASN A 43 -4.826 0.109 1.770 1.00 0.44 H new ATOM 687 N ASN A 44 -0.002 3.336 0.751 1.00 0.39 N ATOM 688 CA ASN A 44 1.146 2.939 -0.073 1.00 0.35 C ATOM 689 C ASN A 44 2.461 3.217 0.655 1.00 0.35 C ATOM 690 O ASN A 44 2.992 4.329 0.573 1.00 0.53 O ATOM 691 CB ASN A 44 1.159 3.690 -1.415 1.00 0.38 C ATOM 692 CG ASN A 44 0.264 3.067 -2.483 1.00 1.49 C ATOM 693 OD1 ASN A 44 -0.829 2.595 -2.208 1.00 3.05 O ATOM 694 ND2 ASN A 44 0.729 3.034 -3.732 1.00 1.16 N ATOM 0 H ASN A 44 0.106 4.258 1.174 1.00 0.39 H new ATOM 0 HA ASN A 44 1.048 1.870 -0.261 1.00 0.35 H new ATOM 0 HB2 ASN A 44 0.844 4.720 -1.247 1.00 0.38 H new ATOM 0 HB3 ASN A 44 2.182 3.727 -1.789 1.00 0.38 H new ATOM 0 HD21 ASN A 44 0.170 2.611 -4.473 1.00 1.16 H new ATOM 0 HD22 ASN A 44 1.643 3.432 -3.946 1.00 1.16 H new ATOM 701 N PHE A 45 3.045 2.196 1.285 1.00 0.25 N ATOM 702 CA PHE A 45 4.279 2.315 2.058 1.00 0.26 C ATOM 703 C PHE A 45 5.416 1.592 1.346 1.00 0.30 C ATOM 704 O PHE A 45 5.192 0.967 0.309 1.00 0.38 O ATOM 705 CB PHE A 45 4.043 1.751 3.458 1.00 0.27 C ATOM 706 CG PHE A 45 2.747 2.248 4.057 1.00 0.28 C ATOM 707 CD1 PHE A 45 2.657 3.571 4.519 1.00 0.30 C ATOM 708 CD2 PHE A 45 1.610 1.422 4.066 1.00 0.32 C ATOM 709 CE1 PHE A 45 1.444 4.045 5.041 1.00 0.32 C ATOM 710 CE2 PHE A 45 0.430 1.868 4.680 1.00 0.35 C ATOM 711 CZ PHE A 45 0.343 3.180 5.164 1.00 0.31 C ATOM 0 H PHE A 45 2.666 1.249 1.271 1.00 0.25 H new ATOM 0 HA PHE A 45 4.566 3.363 2.148 1.00 0.26 H new ATOM 0 HB2 PHE A 45 4.027 0.662 3.412 1.00 0.27 H new ATOM 0 HB3 PHE A 45 4.873 2.031 4.106 1.00 0.27 H new ATOM 0 HD1 PHE A 45 3.518 4.221 4.473 1.00 0.30 H new ATOM 0 HD2 PHE A 45 1.644 0.447 3.602 1.00 0.32 H new ATOM 0 HE1 PHE A 45 1.356 5.076 5.349 1.00 0.32 H new ATOM 0 HE2 PHE A 45 -0.412 1.199 4.780 1.00 0.35 H new ATOM 0 HZ PHE A 45 -0.568 3.526 5.630 1.00 0.31 H new ATOM 721 N LYS A 46 6.638 1.718 1.874 1.00 0.37 N ATOM 722 CA LYS A 46 7.842 1.106 1.323 1.00 0.47 C ATOM 723 C LYS A 46 8.391 0.022 2.251 1.00 0.42 C ATOM 724 O LYS A 46 9.309 -0.706 1.879 1.00 0.52 O ATOM 725 CB LYS A 46 8.890 2.196 1.092 1.00 0.58 C ATOM 726 CG LYS A 46 8.271 3.335 0.275 1.00 1.43 C ATOM 727 CD LYS A 46 9.189 3.857 -0.840 1.00 1.76 C ATOM 728 CE LYS A 46 10.444 4.572 -0.307 1.00 2.38 C ATOM 729 NZ LYS A 46 10.523 5.981 -0.752 1.00 3.20 N ATOM 0 H LYS A 46 6.817 2.263 2.717 1.00 0.37 H new ATOM 0 HA LYS A 46 7.594 0.626 0.377 1.00 0.47 H new ATOM 0 HB2 LYS A 46 9.253 2.575 2.047 1.00 0.58 H new ATOM 0 HB3 LYS A 46 9.750 1.783 0.566 1.00 0.58 H new ATOM 0 HG2 LYS A 46 7.337 2.989 -0.167 1.00 1.43 H new ATOM 0 HG3 LYS A 46 8.021 4.158 0.945 1.00 1.43 H new ATOM 0 HD2 LYS A 46 9.495 3.022 -1.471 1.00 1.76 H new ATOM 0 HD3 LYS A 46 8.627 4.545 -1.472 1.00 1.76 H new ATOM 0 HE2 LYS A 46 10.443 4.538 0.782 1.00 2.38 H new ATOM 0 HE3 LYS A 46 11.333 4.038 -0.642 1.00 2.38 H new ATOM 0 HZ1 LYS A 46 11.384 6.419 -0.367 1.00 3.20 H new ATOM 0 HZ2 LYS A 46 10.551 6.016 -1.791 1.00 3.20 H new ATOM 0 HZ3 LYS A 46 9.689 6.500 -0.411 1.00 3.20 H new ATOM 743 N SER A 47 7.836 -0.079 3.458 1.00 0.37 N ATOM 744 CA SER A 47 8.173 -1.110 4.423 1.00 0.37 C ATOM 745 C SER A 47 7.000 -1.320 5.379 1.00 0.33 C ATOM 746 O SER A 47 6.171 -0.423 5.568 1.00 0.34 O ATOM 747 CB SER A 47 9.446 -0.717 5.185 1.00 0.41 C ATOM 748 OG SER A 47 9.212 0.445 5.959 1.00 0.44 O ATOM 0 H SER A 47 7.125 0.570 3.794 1.00 0.37 H new ATOM 0 HA SER A 47 8.366 -2.049 3.905 1.00 0.37 H new ATOM 0 HB2 SER A 47 9.760 -1.537 5.832 1.00 0.41 H new ATOM 0 HB3 SER A 47 10.259 -0.537 4.482 1.00 0.41 H new ATOM 0 HG SER A 47 10.030 0.686 6.442 1.00 0.44 H new ATOM 754 N ALA A 48 6.948 -2.505 5.996 1.00 0.34 N ATOM 755 CA ALA A 48 5.973 -2.805 7.031 1.00 0.33 C ATOM 756 C ALA A 48 6.173 -1.888 8.232 1.00 0.33 C ATOM 757 O ALA A 48 5.204 -1.441 8.832 1.00 0.33 O ATOM 758 CB ALA A 48 6.065 -4.272 7.457 1.00 0.35 C ATOM 0 H ALA A 48 7.582 -3.276 5.787 1.00 0.34 H new ATOM 0 HA ALA A 48 4.978 -2.631 6.622 1.00 0.33 H new ATOM 0 HB1 ALA A 48 5.326 -4.473 8.232 1.00 0.35 H new ATOM 0 HB2 ALA A 48 5.872 -4.913 6.597 1.00 0.35 H new ATOM 0 HB3 ALA A 48 7.063 -4.476 7.845 1.00 0.35 H new ATOM 764 N GLU A 49 7.430 -1.601 8.583 1.00 0.40 N ATOM 765 CA GLU A 49 7.736 -0.701 9.679 1.00 0.46 C ATOM 766 C GLU A 49 7.043 0.642 9.460 1.00 0.38 C ATOM 767 O GLU A 49 6.310 1.105 10.331 1.00 0.38 O ATOM 768 CB GLU A 49 9.257 -0.556 9.850 1.00 0.68 C ATOM 769 CG GLU A 49 9.558 0.452 10.969 1.00 1.75 C ATOM 770 CD GLU A 49 10.951 0.347 11.568 1.00 1.71 C ATOM 771 OE1 GLU A 49 11.643 -0.656 11.320 1.00 2.24 O ATOM 772 OE2 GLU A 49 11.252 1.291 12.339 1.00 2.35 O ATOM 0 H GLU A 49 8.251 -1.986 8.116 1.00 0.40 H new ATOM 0 HA GLU A 49 7.352 -1.119 10.610 1.00 0.46 H new ATOM 0 HB2 GLU A 49 9.700 -1.523 10.090 1.00 0.68 H new ATOM 0 HB3 GLU A 49 9.708 -0.222 8.915 1.00 0.68 H new ATOM 0 HG2 GLU A 49 9.422 1.460 10.576 1.00 1.75 H new ATOM 0 HG3 GLU A 49 8.825 0.319 11.765 1.00 1.75 H new ATOM 779 N ASP A 50 7.261 1.268 8.299 1.00 0.38 N ATOM 780 CA ASP A 50 6.725 2.602 8.063 1.00 0.41 C ATOM 781 C ASP A 50 5.192 2.551 8.032 1.00 0.32 C ATOM 782 O ASP A 50 4.512 3.350 8.678 1.00 0.35 O ATOM 783 CB ASP A 50 7.299 3.167 6.763 1.00 0.54 C ATOM 784 CG ASP A 50 7.058 4.664 6.687 1.00 1.37 C ATOM 785 OD1 ASP A 50 7.920 5.396 7.217 1.00 2.23 O ATOM 786 OD2 ASP A 50 6.027 5.034 6.087 1.00 2.72 O ATOM 0 H ASP A 50 7.796 0.877 7.524 1.00 0.38 H new ATOM 0 HA ASP A 50 7.019 3.267 8.875 1.00 0.41 H new ATOM 0 HB2 ASP A 50 8.368 2.961 6.710 1.00 0.54 H new ATOM 0 HB3 ASP A 50 6.836 2.673 5.908 1.00 0.54 H new ATOM 791 N CYS A 51 4.660 1.552 7.315 1.00 0.26 N ATOM 792 CA CYS A 51 3.235 1.233 7.280 1.00 0.22 C ATOM 793 C CYS A 51 2.620 1.189 8.680 1.00 0.23 C ATOM 794 O CYS A 51 1.649 1.894 8.969 1.00 0.28 O ATOM 795 CB CYS A 51 3.033 -0.101 6.557 1.00 0.23 C ATOM 796 SG CYS A 51 1.340 -0.735 6.540 1.00 0.32 S ATOM 0 H CYS A 51 5.224 0.933 6.733 1.00 0.26 H new ATOM 0 HA CYS A 51 2.721 2.026 6.737 1.00 0.22 H new ATOM 0 HB2 CYS A 51 3.370 0.011 5.526 1.00 0.23 H new ATOM 0 HB3 CYS A 51 3.676 -0.847 7.024 1.00 0.23 H new ATOM 801 N MET A 52 3.188 0.368 9.564 1.00 0.26 N ATOM 802 CA MET A 52 2.721 0.238 10.929 1.00 0.34 C ATOM 803 C MET A 52 2.886 1.567 11.667 1.00 0.37 C ATOM 804 O MET A 52 1.911 2.073 12.201 1.00 0.44 O ATOM 805 CB MET A 52 3.444 -0.915 11.636 1.00 0.44 C ATOM 806 CG MET A 52 3.047 -2.274 11.040 1.00 0.95 C ATOM 807 SD MET A 52 1.351 -2.833 11.355 1.00 2.13 S ATOM 808 CE MET A 52 1.524 -3.491 13.027 1.00 2.02 C ATOM 0 H MET A 52 3.988 -0.225 9.344 1.00 0.26 H new ATOM 0 HA MET A 52 1.659 -0.006 10.927 1.00 0.34 H new ATOM 0 HB2 MET A 52 4.522 -0.779 11.549 1.00 0.44 H new ATOM 0 HB3 MET A 52 3.206 -0.899 12.699 1.00 0.44 H new ATOM 0 HG2 MET A 52 3.197 -2.230 9.961 1.00 0.95 H new ATOM 0 HG3 MET A 52 3.732 -3.029 11.426 1.00 0.95 H new ATOM 0 HE1 MET A 52 0.563 -3.876 13.368 1.00 2.02 H new ATOM 0 HE2 MET A 52 2.258 -4.297 13.027 1.00 2.02 H new ATOM 0 HE3 MET A 52 1.856 -2.698 13.697 1.00 2.02 H new ATOM 818 N ARG A 53 4.079 2.164 11.669 1.00 0.43 N ATOM 819 CA ARG A 53 4.301 3.454 12.321 1.00 0.52 C ATOM 820 C ARG A 53 3.239 4.487 11.913 1.00 0.52 C ATOM 821 O ARG A 53 2.756 5.235 12.759 1.00 0.62 O ATOM 822 CB ARG A 53 5.716 3.970 12.036 1.00 0.62 C ATOM 823 CG ARG A 53 6.776 3.190 12.826 1.00 1.51 C ATOM 824 CD ARG A 53 8.171 3.735 12.493 1.00 1.86 C ATOM 825 NE ARG A 53 9.244 2.924 13.087 1.00 2.55 N ATOM 826 CZ ARG A 53 9.629 2.915 14.369 1.00 3.31 C ATOM 827 NH1 ARG A 53 8.988 3.670 15.269 1.00 3.35 N ATOM 828 NH2 ARG A 53 10.657 2.144 14.723 1.00 4.47 N ATOM 0 H ARG A 53 4.909 1.772 11.224 1.00 0.43 H new ATOM 0 HA ARG A 53 4.205 3.302 13.396 1.00 0.52 H new ATOM 0 HB2 ARG A 53 5.925 3.889 10.969 1.00 0.62 H new ATOM 0 HB3 ARG A 53 5.776 5.028 12.293 1.00 0.62 H new ATOM 0 HG2 ARG A 53 6.586 3.279 13.896 1.00 1.51 H new ATOM 0 HG3 ARG A 53 6.720 2.130 12.580 1.00 1.51 H new ATOM 0 HD2 ARG A 53 8.298 3.765 11.411 1.00 1.86 H new ATOM 0 HD3 ARG A 53 8.253 4.761 12.852 1.00 1.86 H new ATOM 0 HE ARG A 53 9.749 2.302 12.455 1.00 2.55 H new ATOM 0 HH11 ARG A 53 8.204 4.254 14.979 1.00 3.35 H new ATOM 0 HH12 ARG A 53 9.284 3.661 16.245 1.00 3.35 H new ATOM 0 HH21 ARG A 53 11.134 1.576 14.022 1.00 4.47 H new ATOM 0 HH22 ARG A 53 10.967 2.122 15.694 1.00 4.47 H new ATOM 842 N THR A 54 2.862 4.518 10.633 1.00 0.45 N ATOM 843 CA THR A 54 1.771 5.351 10.150 1.00 0.47 C ATOM 844 C THR A 54 0.421 4.908 10.734 1.00 0.49 C ATOM 845 O THR A 54 -0.303 5.724 11.304 1.00 0.64 O ATOM 846 CB THR A 54 1.780 5.362 8.612 1.00 0.50 C ATOM 847 OG1 THR A 54 2.868 6.147 8.170 1.00 0.59 O ATOM 848 CG2 THR A 54 0.488 5.933 8.015 1.00 0.48 C ATOM 0 H THR A 54 3.310 3.962 9.904 1.00 0.45 H new ATOM 0 HA THR A 54 1.919 6.374 10.495 1.00 0.47 H new ATOM 0 HB THR A 54 1.868 4.328 8.278 1.00 0.50 H new ATOM 0 HG1 THR A 54 2.885 6.160 7.190 1.00 0.59 H new ATOM 0 HG21 THR A 54 0.551 5.916 6.927 1.00 0.48 H new ATOM 0 HG22 THR A 54 -0.360 5.330 8.339 1.00 0.48 H new ATOM 0 HG23 THR A 54 0.353 6.960 8.354 1.00 0.48 H new ATOM 856 N CYS A 55 0.031 3.646 10.529 1.00 0.44 N ATOM 857 CA CYS A 55 -1.325 3.186 10.822 1.00 0.52 C ATOM 858 C CYS A 55 -1.416 2.451 12.160 1.00 0.87 C ATOM 859 O CYS A 55 -2.253 2.771 13.006 1.00 1.76 O ATOM 860 CB CYS A 55 -1.829 2.280 9.695 1.00 0.75 C ATOM 861 SG CYS A 55 -2.257 3.158 8.183 1.00 2.04 S ATOM 0 H CYS A 55 0.644 2.920 10.157 1.00 0.44 H new ATOM 0 HA CYS A 55 -1.956 4.072 10.894 1.00 0.52 H new ATOM 0 HB2 CYS A 55 -1.062 1.540 9.468 1.00 0.75 H new ATOM 0 HB3 CYS A 55 -2.705 1.734 10.046 1.00 0.75 H new