USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 399 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 148:sc= 0.00104 (180deg=-0.000937) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= 1.26 (180deg=1.11) USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= 1.23 (180deg=0.971) USER MOD Single : A 6 SER OG : rot 180:sc= 0.359 USER MOD Single : A 7 HIS : no HD1:sc= 0.422 K(o=0.42,f=-1.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.534 X(o=-0.53,f=-0.43) USER MOD Single : A 15 SER OG : rot -102:sc= 1.3 USER MOD Single : A 17 ASN : amide:sc= 1.07 K(o=1.1,f=-0.75) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 144:sc= 1.29 USER MOD Single : A 33 SER OG : rot 30:sc= 0.347 USER MOD Single : A 36 THR OG1 : rot 129:sc= 1.18 USER MOD Single : A 39 SER OG : rot 58:sc= -0.193 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0.259 K(o=0.26,f=-7.2!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 129:sc= 0.044 (180deg=-0.0665) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.835 13.181 10.852 1.00 7.18 N ATOM 2 CA VAL A 1 -9.298 12.571 9.612 1.00 6.68 C ATOM 3 C VAL A 1 -10.303 11.621 8.976 1.00 6.01 C ATOM 4 O VAL A 1 -11.031 10.908 9.671 1.00 6.21 O ATOM 5 CB VAL A 1 -7.944 11.857 9.788 1.00 7.29 C ATOM 6 CG1 VAL A 1 -6.802 12.869 9.896 1.00 8.35 C ATOM 7 CG2 VAL A 1 -7.886 10.904 10.988 1.00 7.62 C ATOM 0 H1 VAL A 1 -9.056 13.354 11.519 1.00 7.18 H new ATOM 0 H2 VAL A 1 -10.300 14.082 10.622 1.00 7.18 H new ATOM 0 H3 VAL A 1 -10.526 12.535 11.286 1.00 7.18 H new ATOM 0 HA VAL A 1 -9.119 13.415 8.947 1.00 6.68 H new ATOM 0 HB VAL A 1 -7.830 11.247 8.892 1.00 7.29 H new ATOM 0 HG11 VAL A 1 -5.857 12.340 10.020 1.00 8.35 H new ATOM 0 HG12 VAL A 1 -6.764 13.473 8.989 1.00 8.35 H new ATOM 0 HG13 VAL A 1 -6.970 13.517 10.756 1.00 8.35 H new ATOM 0 HG21 VAL A 1 -6.900 10.443 11.039 1.00 7.62 H new ATOM 0 HG22 VAL A 1 -8.074 11.462 11.905 1.00 7.62 H new ATOM 0 HG23 VAL A 1 -8.643 10.128 10.874 1.00 7.62 H new ATOM 19 N THR A 2 -10.337 11.596 7.644 1.00 5.47 N ATOM 20 CA THR A 2 -11.279 10.802 6.834 1.00 5.01 C ATOM 21 C THR A 2 -11.066 9.284 6.989 1.00 4.06 C ATOM 22 O THR A 2 -9.931 8.805 7.100 1.00 3.73 O ATOM 23 CB THR A 2 -11.171 11.253 5.364 1.00 5.45 C ATOM 24 OG1 THR A 2 -11.551 12.614 5.280 1.00 6.63 O ATOM 25 CG2 THR A 2 -12.065 10.491 4.389 1.00 4.72 C ATOM 0 H THR A 2 -9.692 12.143 7.074 1.00 5.47 H new ATOM 0 HA THR A 2 -12.290 10.986 7.197 1.00 5.01 H new ATOM 0 HB THR A 2 -10.137 11.063 5.078 1.00 5.45 H new ATOM 0 HG1 THR A 2 -11.485 12.915 4.350 1.00 6.63 H new ATOM 0 HG21 THR A 2 -11.919 10.880 3.381 1.00 4.72 H new ATOM 0 HG22 THR A 2 -11.807 9.432 4.410 1.00 4.72 H new ATOM 0 HG23 THR A 2 -13.108 10.616 4.678 1.00 4.72 H new ATOM 33 N LYS A 3 -12.164 8.516 6.979 1.00 3.88 N ATOM 34 CA LYS A 3 -12.182 7.040 6.994 1.00 3.20 C ATOM 35 C LYS A 3 -11.996 6.479 5.578 1.00 2.52 C ATOM 36 O LYS A 3 -12.586 6.996 4.627 1.00 2.71 O ATOM 37 CB LYS A 3 -13.510 6.578 7.623 1.00 3.81 C ATOM 38 CG LYS A 3 -13.692 5.064 7.823 1.00 3.76 C ATOM 39 CD LYS A 3 -12.724 4.483 8.857 1.00 4.28 C ATOM 40 CE LYS A 3 -13.026 3.003 9.101 1.00 4.48 C ATOM 41 NZ LYS A 3 -11.960 2.361 9.902 1.00 4.95 N ATOM 0 H LYS A 3 -13.102 8.917 6.960 1.00 3.88 H new ATOM 0 HA LYS A 3 -11.353 6.660 7.591 1.00 3.20 H new ATOM 0 HB2 LYS A 3 -13.614 7.064 8.593 1.00 3.81 H new ATOM 0 HB3 LYS A 3 -14.326 6.939 6.997 1.00 3.81 H new ATOM 0 HG2 LYS A 3 -14.716 4.864 8.138 1.00 3.76 H new ATOM 0 HG3 LYS A 3 -13.547 4.556 6.870 1.00 3.76 H new ATOM 0 HD2 LYS A 3 -11.698 4.598 8.508 1.00 4.28 H new ATOM 0 HD3 LYS A 3 -12.807 5.036 9.793 1.00 4.28 H new ATOM 0 HE2 LYS A 3 -13.981 2.905 9.618 1.00 4.48 H new ATOM 0 HE3 LYS A 3 -13.126 2.488 8.146 1.00 4.48 H new ATOM 0 HZ1 LYS A 3 -12.289 1.433 10.237 1.00 4.95 H new ATOM 0 HZ2 LYS A 3 -11.111 2.236 9.314 1.00 4.95 H new ATOM 0 HZ3 LYS A 3 -11.730 2.962 10.719 1.00 4.95 H new ATOM 55 N LYS A 4 -11.177 5.433 5.440 1.00 1.99 N ATOM 56 CA LYS A 4 -10.779 4.822 4.154 1.00 1.57 C ATOM 57 C LYS A 4 -11.118 3.336 4.029 1.00 1.45 C ATOM 58 O LYS A 4 -11.485 2.662 4.993 1.00 1.73 O ATOM 59 CB LYS A 4 -9.290 5.096 3.854 1.00 1.48 C ATOM 60 CG LYS A 4 -9.021 6.610 3.864 1.00 1.96 C ATOM 61 CD LYS A 4 -8.128 7.157 2.746 1.00 2.94 C ATOM 62 CE LYS A 4 -8.819 7.016 1.386 1.00 3.96 C ATOM 63 NZ LYS A 4 -8.188 7.877 0.362 1.00 5.31 N ATOM 0 H LYS A 4 -10.755 4.967 6.243 1.00 1.99 H new ATOM 0 HA LYS A 4 -11.387 5.311 3.392 1.00 1.57 H new ATOM 0 HB2 LYS A 4 -8.664 4.602 4.597 1.00 1.48 H new ATOM 0 HB3 LYS A 4 -9.023 4.677 2.884 1.00 1.48 H new ATOM 0 HG2 LYS A 4 -9.980 7.126 3.817 1.00 1.96 H new ATOM 0 HG3 LYS A 4 -8.566 6.869 4.820 1.00 1.96 H new ATOM 0 HD2 LYS A 4 -7.899 8.205 2.936 1.00 2.94 H new ATOM 0 HD3 LYS A 4 -7.179 6.620 2.735 1.00 2.94 H new ATOM 0 HE2 LYS A 4 -8.778 5.976 1.063 1.00 3.96 H new ATOM 0 HE3 LYS A 4 -9.872 7.278 1.484 1.00 3.96 H new ATOM 0 HZ1 LYS A 4 -8.474 7.557 -0.585 1.00 5.31 H new ATOM 0 HZ2 LYS A 4 -8.492 8.862 0.501 1.00 5.31 H new ATOM 0 HZ3 LYS A 4 -7.153 7.819 0.449 1.00 5.31 H new ATOM 77 N ALA A 5 -10.991 2.855 2.797 1.00 1.43 N ATOM 78 CA ALA A 5 -11.334 1.501 2.369 1.00 1.48 C ATOM 79 C ALA A 5 -10.521 0.399 3.078 1.00 1.20 C ATOM 80 O ALA A 5 -9.354 0.585 3.435 1.00 1.02 O ATOM 81 CB ALA A 5 -11.161 1.417 0.848 1.00 1.77 C ATOM 0 H ALA A 5 -10.629 3.425 2.032 1.00 1.43 H new ATOM 0 HA ALA A 5 -12.370 1.315 2.652 1.00 1.48 H new ATOM 0 HB1 ALA A 5 -11.413 0.412 0.508 1.00 1.77 H new ATOM 0 HB2 ALA A 5 -11.821 2.139 0.366 1.00 1.77 H new ATOM 0 HB3 ALA A 5 -10.127 1.640 0.587 1.00 1.77 H new ATOM 87 N SER A 6 -11.145 -0.772 3.236 1.00 1.27 N ATOM 88 CA SER A 6 -10.500 -1.989 3.738 1.00 1.16 C ATOM 89 C SER A 6 -9.627 -2.647 2.664 1.00 1.05 C ATOM 90 O SER A 6 -9.814 -2.420 1.466 1.00 1.20 O ATOM 91 CB SER A 6 -11.573 -2.973 4.220 1.00 1.41 C ATOM 92 OG SER A 6 -12.369 -3.420 3.137 1.00 1.53 O ATOM 0 H SER A 6 -12.132 -0.903 3.014 1.00 1.27 H new ATOM 0 HA SER A 6 -9.850 -1.714 4.569 1.00 1.16 H new ATOM 0 HB2 SER A 6 -11.099 -3.826 4.705 1.00 1.41 H new ATOM 0 HB3 SER A 6 -12.204 -2.492 4.967 1.00 1.41 H new ATOM 0 HG SER A 6 -13.046 -4.048 3.466 1.00 1.53 H new ATOM 98 N HIS A 7 -8.713 -3.532 3.067 1.00 0.94 N ATOM 99 CA HIS A 7 -7.906 -4.331 2.127 1.00 0.93 C ATOM 100 C HIS A 7 -8.745 -5.293 1.260 1.00 1.23 C ATOM 101 O HIS A 7 -8.315 -5.675 0.165 1.00 1.46 O ATOM 102 CB HIS A 7 -6.795 -5.044 2.912 1.00 0.94 C ATOM 103 CG HIS A 7 -5.718 -4.074 3.329 1.00 1.55 C ATOM 104 ND1 HIS A 7 -4.596 -3.748 2.561 1.00 2.80 N ATOM 105 CD2 HIS A 7 -5.739 -3.279 4.438 1.00 1.79 C ATOM 106 CE1 HIS A 7 -3.976 -2.757 3.220 1.00 3.51 C ATOM 107 NE2 HIS A 7 -4.638 -2.458 4.349 1.00 2.84 N ATOM 0 H HIS A 7 -8.508 -3.719 4.049 1.00 0.94 H new ATOM 0 HA HIS A 7 -7.451 -3.656 1.401 1.00 0.93 H new ATOM 0 HB2 HIS A 7 -7.219 -5.523 3.794 1.00 0.94 H new ATOM 0 HB3 HIS A 7 -6.361 -5.833 2.298 1.00 0.94 H new ATOM 0 HD2 HIS A 7 -6.474 -3.292 5.229 1.00 1.79 H new ATOM 0 HE1 HIS A 7 -3.072 -2.269 2.889 1.00 3.51 H new ATOM 0 HE2 HIS A 7 -4.370 -1.744 5.026 1.00 2.84 H new ATOM 115 N LYS A 8 -9.972 -5.621 1.690 1.00 1.38 N ATOM 116 CA LYS A 8 -10.990 -6.336 0.903 1.00 1.72 C ATOM 117 C LYS A 8 -11.599 -5.444 -0.187 1.00 1.90 C ATOM 118 O LYS A 8 -11.498 -5.772 -1.369 1.00 2.08 O ATOM 119 CB LYS A 8 -12.046 -6.910 1.858 1.00 2.00 C ATOM 120 CG LYS A 8 -13.015 -7.882 1.173 1.00 2.37 C ATOM 121 CD LYS A 8 -12.435 -9.288 0.940 1.00 2.56 C ATOM 122 CE LYS A 8 -13.486 -10.190 0.279 1.00 3.48 C ATOM 123 NZ LYS A 8 -12.978 -11.563 0.056 1.00 4.13 N ATOM 0 H LYS A 8 -10.295 -5.388 2.629 1.00 1.38 H new ATOM 0 HA LYS A 8 -10.521 -7.163 0.370 1.00 1.72 H new ATOM 0 HB2 LYS A 8 -11.544 -7.424 2.677 1.00 2.00 H new ATOM 0 HB3 LYS A 8 -12.614 -6.090 2.297 1.00 2.00 H new ATOM 0 HG2 LYS A 8 -13.916 -7.968 1.781 1.00 2.37 H new ATOM 0 HG3 LYS A 8 -13.317 -7.462 0.214 1.00 2.37 H new ATOM 0 HD2 LYS A 8 -11.550 -9.224 0.307 1.00 2.56 H new ATOM 0 HD3 LYS A 8 -12.118 -9.721 1.889 1.00 2.56 H new ATOM 0 HE2 LYS A 8 -14.376 -10.230 0.907 1.00 3.48 H new ATOM 0 HE3 LYS A 8 -13.788 -9.756 -0.674 1.00 3.48 H new ATOM 0 HZ1 LYS A 8 -13.719 -12.139 -0.392 1.00 4.13 H new ATOM 0 HZ2 LYS A 8 -12.144 -11.528 -0.564 1.00 4.13 H new ATOM 0 HZ3 LYS A 8 -12.714 -11.988 0.968 1.00 4.13 H new ATOM 137 N ASP A 9 -12.174 -4.303 0.194 1.00 1.90 N ATOM 138 CA ASP A 9 -12.784 -3.325 -0.728 1.00 2.10 C ATOM 139 C ASP A 9 -11.781 -2.795 -1.765 1.00 2.14 C ATOM 140 O ASP A 9 -12.086 -2.717 -2.957 1.00 2.50 O ATOM 141 CB ASP A 9 -13.349 -2.150 0.080 1.00 1.98 C ATOM 142 CG ASP A 9 -14.206 -1.185 -0.757 1.00 1.79 C ATOM 143 OD1 ASP A 9 -15.339 -1.541 -1.170 1.00 2.64 O ATOM 144 OD2 ASP A 9 -13.758 -0.042 -1.000 1.00 2.35 O ATOM 0 H ASP A 9 -12.234 -4.020 1.172 1.00 1.90 H new ATOM 0 HA ASP A 9 -13.579 -3.836 -1.271 1.00 2.10 H new ATOM 0 HB2 ASP A 9 -13.952 -2.540 0.900 1.00 1.98 H new ATOM 0 HB3 ASP A 9 -12.523 -1.596 0.526 1.00 1.98 H new ATOM 149 N ALA A 10 -10.567 -2.480 -1.313 1.00 1.85 N ATOM 150 CA ALA A 10 -9.474 -1.923 -2.120 1.00 1.91 C ATOM 151 C ALA A 10 -8.702 -2.945 -2.989 1.00 1.90 C ATOM 152 O ALA A 10 -7.796 -2.551 -3.726 1.00 1.98 O ATOM 153 CB ALA A 10 -8.533 -1.154 -1.182 1.00 1.70 C ATOM 0 H ALA A 10 -10.305 -2.610 -0.336 1.00 1.85 H new ATOM 0 HA ALA A 10 -9.926 -1.260 -2.857 1.00 1.91 H new ATOM 0 HB1 ALA A 10 -7.711 -0.730 -1.759 1.00 1.70 H new ATOM 0 HB2 ALA A 10 -9.084 -0.352 -0.691 1.00 1.70 H new ATOM 0 HB3 ALA A 10 -8.135 -1.834 -0.429 1.00 1.70 H new ATOM 159 N GLY A 11 -9.029 -4.244 -2.935 1.00 1.87 N ATOM 160 CA GLY A 11 -8.457 -5.252 -3.843 1.00 1.96 C ATOM 161 C GLY A 11 -6.975 -5.596 -3.612 1.00 1.86 C ATOM 162 O GLY A 11 -6.260 -5.892 -4.573 1.00 2.01 O ATOM 0 H GLY A 11 -9.695 -4.626 -2.264 1.00 1.87 H new ATOM 0 HA2 GLY A 11 -9.041 -6.168 -3.754 1.00 1.96 H new ATOM 0 HA3 GLY A 11 -8.573 -4.899 -4.868 1.00 1.96 H new ATOM 166 N TYR A 12 -6.502 -5.563 -2.357 1.00 1.69 N ATOM 167 CA TYR A 12 -5.161 -6.044 -1.986 1.00 1.80 C ATOM 168 C TYR A 12 -4.995 -7.542 -2.310 1.00 2.04 C ATOM 169 O TYR A 12 -5.907 -8.338 -2.070 1.00 2.08 O ATOM 170 CB TYR A 12 -4.897 -5.768 -0.496 1.00 1.84 C ATOM 171 CG TYR A 12 -3.648 -6.432 0.068 1.00 2.28 C ATOM 172 CD1 TYR A 12 -2.388 -5.810 -0.038 1.00 2.63 C ATOM 173 CD2 TYR A 12 -3.754 -7.695 0.685 1.00 3.38 C ATOM 174 CE1 TYR A 12 -1.236 -6.451 0.470 1.00 3.18 C ATOM 175 CE2 TYR A 12 -2.604 -8.345 1.174 1.00 3.87 C ATOM 176 CZ TYR A 12 -1.340 -7.729 1.066 1.00 3.47 C ATOM 177 OH TYR A 12 -0.245 -8.359 1.568 1.00 4.10 O ATOM 0 H TYR A 12 -7.039 -5.201 -1.569 1.00 1.69 H new ATOM 0 HA TYR A 12 -4.424 -5.501 -2.577 1.00 1.80 H new ATOM 0 HB2 TYR A 12 -4.816 -4.691 -0.350 1.00 1.84 H new ATOM 0 HB3 TYR A 12 -5.760 -6.103 0.079 1.00 1.84 H new ATOM 0 HD1 TYR A 12 -2.303 -4.842 -0.508 1.00 2.63 H new ATOM 0 HD2 TYR A 12 -4.721 -8.166 0.783 1.00 3.38 H new ATOM 0 HE1 TYR A 12 -0.274 -5.964 0.403 1.00 3.18 H new ATOM 0 HE2 TYR A 12 -2.691 -9.319 1.633 1.00 3.87 H new ATOM 0 HH TYR A 12 -0.508 -9.227 1.939 1.00 4.10 H new ATOM 187 N GLN A 13 -3.820 -7.916 -2.823 1.00 2.29 N ATOM 188 CA GLN A 13 -3.464 -9.257 -3.311 1.00 2.56 C ATOM 189 C GLN A 13 -2.496 -9.996 -2.390 1.00 2.86 C ATOM 190 O GLN A 13 -1.696 -9.387 -1.680 1.00 2.85 O ATOM 191 CB GLN A 13 -2.867 -9.180 -4.727 1.00 2.26 C ATOM 192 CG GLN A 13 -1.791 -8.097 -4.903 1.00 1.80 C ATOM 193 CD GLN A 13 -1.296 -7.956 -6.315 1.00 1.57 C ATOM 194 OE1 GLN A 13 -1.841 -8.483 -7.280 1.00 1.82 O ATOM 195 NE2 GLN A 13 -0.220 -7.228 -6.450 1.00 1.31 N ATOM 0 H GLN A 13 -3.047 -7.257 -2.915 1.00 2.29 H new ATOM 0 HA GLN A 13 -4.393 -9.826 -3.329 1.00 2.56 H new ATOM 0 HB2 GLN A 13 -2.435 -10.149 -4.980 1.00 2.26 H new ATOM 0 HB3 GLN A 13 -3.672 -8.995 -5.438 1.00 2.26 H new ATOM 0 HG2 GLN A 13 -2.195 -7.140 -4.572 1.00 1.80 H new ATOM 0 HG3 GLN A 13 -0.947 -8.328 -4.254 1.00 1.80 H new ATOM 0 HE21 GLN A 13 0.213 -6.801 -5.631 1.00 1.31 H new ATOM 0 HE22 GLN A 13 0.187 -7.086 -7.374 1.00 1.31 H new ATOM 204 N GLU A 14 -2.496 -11.324 -2.480 1.00 3.23 N ATOM 205 CA GLU A 14 -1.674 -12.208 -1.646 1.00 3.58 C ATOM 206 C GLU A 14 -0.153 -12.065 -1.846 1.00 3.20 C ATOM 207 O GLU A 14 0.617 -12.515 -0.990 1.00 3.43 O ATOM 208 CB GLU A 14 -2.111 -13.664 -1.870 1.00 4.17 C ATOM 209 CG GLU A 14 -1.791 -14.188 -3.282 1.00 4.08 C ATOM 210 CD GLU A 14 -0.852 -15.393 -3.227 1.00 4.14 C ATOM 211 OE1 GLU A 14 -1.337 -16.499 -2.892 1.00 4.51 O ATOM 212 OE2 GLU A 14 0.372 -15.247 -3.471 1.00 4.69 O ATOM 0 H GLU A 14 -3.078 -11.830 -3.148 1.00 3.23 H new ATOM 0 HA GLU A 14 -1.848 -11.900 -0.615 1.00 3.58 H new ATOM 0 HB2 GLU A 14 -1.619 -14.300 -1.134 1.00 4.17 H new ATOM 0 HB3 GLU A 14 -3.184 -13.745 -1.695 1.00 4.17 H new ATOM 0 HG2 GLU A 14 -2.716 -14.467 -3.787 1.00 4.08 H new ATOM 0 HG3 GLU A 14 -1.333 -13.394 -3.872 1.00 4.08 H new ATOM 219 N SER A 15 0.297 -11.446 -2.943 1.00 2.69 N ATOM 220 CA SER A 15 1.729 -11.358 -3.290 1.00 2.46 C ATOM 221 C SER A 15 2.105 -10.116 -4.110 1.00 2.13 C ATOM 222 O SER A 15 1.298 -9.641 -4.917 1.00 2.21 O ATOM 223 CB SER A 15 2.218 -12.620 -4.012 1.00 2.62 C ATOM 224 OG SER A 15 1.224 -13.181 -4.848 1.00 2.84 O ATOM 0 H SER A 15 -0.317 -10.991 -3.618 1.00 2.69 H new ATOM 0 HA SER A 15 2.236 -11.267 -2.329 1.00 2.46 H new ATOM 0 HB2 SER A 15 3.097 -12.376 -4.609 1.00 2.62 H new ATOM 0 HB3 SER A 15 2.529 -13.360 -3.275 1.00 2.62 H new ATOM 0 HG SER A 15 0.829 -13.963 -4.408 1.00 2.84 H new ATOM 230 N PRO A 16 3.336 -9.595 -3.929 1.00 2.02 N ATOM 231 CA PRO A 16 3.728 -8.258 -4.371 1.00 1.77 C ATOM 232 C PRO A 16 3.752 -8.108 -5.897 1.00 1.22 C ATOM 233 O PRO A 16 4.113 -9.042 -6.619 1.00 1.21 O ATOM 234 CB PRO A 16 5.096 -7.998 -3.729 1.00 2.19 C ATOM 235 CG PRO A 16 5.678 -9.392 -3.514 1.00 2.59 C ATOM 236 CD PRO A 16 4.442 -10.241 -3.230 1.00 2.44 C ATOM 0 HA PRO A 16 2.994 -7.516 -4.057 1.00 1.77 H new ATOM 0 HB2 PRO A 16 5.733 -7.396 -4.377 1.00 2.19 H new ATOM 0 HB3 PRO A 16 4.998 -7.457 -2.788 1.00 2.19 H new ATOM 0 HG2 PRO A 16 6.216 -9.745 -4.394 1.00 2.59 H new ATOM 0 HG3 PRO A 16 6.381 -9.412 -2.681 1.00 2.59 H new ATOM 0 HD2 PRO A 16 4.582 -11.263 -3.583 1.00 2.44 H new ATOM 0 HD3 PRO A 16 4.246 -10.298 -2.159 1.00 2.44 H new ATOM 244 N ASN A 17 3.408 -6.913 -6.387 1.00 1.14 N ATOM 245 CA ASN A 17 3.468 -6.541 -7.806 1.00 0.90 C ATOM 246 C ASN A 17 4.905 -6.166 -8.225 1.00 1.09 C ATOM 247 O ASN A 17 5.185 -5.026 -8.606 1.00 1.26 O ATOM 248 CB ASN A 17 2.455 -5.413 -8.076 1.00 0.94 C ATOM 249 CG ASN A 17 2.321 -5.065 -9.552 1.00 1.00 C ATOM 250 OD1 ASN A 17 2.789 -5.757 -10.453 1.00 1.31 O ATOM 251 ND2 ASN A 17 1.656 -3.971 -9.835 1.00 1.28 N ATOM 0 H ASN A 17 3.071 -6.156 -5.792 1.00 1.14 H new ATOM 0 HA ASN A 17 3.192 -7.397 -8.422 1.00 0.90 H new ATOM 0 HB2 ASN A 17 1.480 -5.710 -7.690 1.00 0.94 H new ATOM 0 HB3 ASN A 17 2.758 -4.522 -7.526 1.00 0.94 H new ATOM 0 HD21 ASN A 17 1.525 -3.691 -10.807 1.00 1.28 H new ATOM 0 HD22 ASN A 17 1.270 -3.400 -9.083 1.00 1.28 H new ATOM 258 N GLY A 18 5.832 -7.120 -8.096 1.00 1.31 N ATOM 259 CA GLY A 18 7.248 -6.944 -8.406 1.00 1.57 C ATOM 260 C GLY A 18 7.820 -5.672 -7.778 1.00 1.47 C ATOM 261 O GLY A 18 7.724 -5.462 -6.565 1.00 1.81 O ATOM 0 H GLY A 18 5.609 -8.059 -7.764 1.00 1.31 H new ATOM 0 HA2 GLY A 18 7.807 -7.808 -8.047 1.00 1.57 H new ATOM 0 HA3 GLY A 18 7.380 -6.905 -9.487 1.00 1.57 H new ATOM 265 N ALA A 19 8.357 -4.797 -8.619 1.00 1.38 N ATOM 266 CA ALA A 19 9.001 -3.544 -8.237 1.00 1.45 C ATOM 267 C ALA A 19 8.033 -2.407 -7.846 1.00 1.18 C ATOM 268 O ALA A 19 8.491 -1.415 -7.278 1.00 1.35 O ATOM 269 CB ALA A 19 9.920 -3.122 -9.390 1.00 1.88 C ATOM 0 H ALA A 19 8.356 -4.946 -9.628 1.00 1.38 H new ATOM 0 HA ALA A 19 9.565 -3.728 -7.323 1.00 1.45 H new ATOM 0 HB1 ALA A 19 10.417 -2.186 -9.135 1.00 1.88 H new ATOM 0 HB2 ALA A 19 10.668 -3.896 -9.561 1.00 1.88 H new ATOM 0 HB3 ALA A 19 9.328 -2.983 -10.295 1.00 1.88 H new ATOM 275 N LYS A 20 6.718 -2.500 -8.109 1.00 0.99 N ATOM 276 CA LYS A 20 5.759 -1.439 -7.744 1.00 1.02 C ATOM 277 C LYS A 20 5.402 -1.561 -6.258 1.00 1.07 C ATOM 278 O LYS A 20 4.646 -2.462 -5.896 1.00 1.32 O ATOM 279 CB LYS A 20 4.507 -1.500 -8.640 1.00 1.02 C ATOM 280 CG LYS A 20 4.763 -1.198 -10.128 1.00 1.28 C ATOM 281 CD LYS A 20 4.952 -2.456 -10.989 1.00 1.28 C ATOM 282 CE LYS A 20 5.085 -2.061 -12.463 1.00 1.60 C ATOM 283 NZ LYS A 20 5.015 -3.243 -13.349 1.00 2.38 N ATOM 0 H LYS A 20 6.292 -3.302 -8.575 1.00 0.99 H new ATOM 0 HA LYS A 20 6.219 -0.464 -7.907 1.00 1.02 H new ATOM 0 HB2 LYS A 20 4.065 -2.493 -8.556 1.00 1.02 H new ATOM 0 HB3 LYS A 20 3.771 -0.791 -8.261 1.00 1.02 H new ATOM 0 HG2 LYS A 20 3.926 -0.621 -10.522 1.00 1.28 H new ATOM 0 HG3 LYS A 20 5.651 -0.572 -10.215 1.00 1.28 H new ATOM 0 HD2 LYS A 20 5.841 -2.998 -10.667 1.00 1.28 H new ATOM 0 HD3 LYS A 20 4.104 -3.128 -10.858 1.00 1.28 H new ATOM 0 HE2 LYS A 20 4.293 -1.360 -12.726 1.00 1.60 H new ATOM 0 HE3 LYS A 20 6.032 -1.544 -12.618 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.108 -2.940 -14.340 1.00 2.38 H new ATOM 0 HZ2 LYS A 20 5.786 -3.900 -13.113 1.00 2.38 H new ATOM 0 HZ3 LYS A 20 4.101 -3.721 -13.218 1.00 2.38 H new ATOM 297 N ARG A 21 5.979 -0.722 -5.387 1.00 1.06 N ATOM 298 CA ARG A 21 5.996 -0.934 -3.923 1.00 1.20 C ATOM 299 C ARG A 21 5.795 0.340 -3.094 1.00 1.23 C ATOM 300 O ARG A 21 6.422 1.369 -3.341 1.00 1.64 O ATOM 301 CB ARG A 21 7.317 -1.646 -3.573 1.00 1.67 C ATOM 302 CG ARG A 21 7.683 -1.605 -2.081 1.00 0.99 C ATOM 303 CD ARG A 21 8.726 -2.678 -1.764 1.00 1.32 C ATOM 304 NE ARG A 21 9.049 -2.715 -0.328 1.00 1.48 N ATOM 305 CZ ARG A 21 9.738 -3.673 0.263 1.00 2.47 C ATOM 306 NH1 ARG A 21 10.161 -4.718 -0.381 1.00 3.35 N ATOM 307 NH2 ARG A 21 10.020 -3.620 1.532 1.00 2.96 N ATOM 0 H ARG A 21 6.453 0.133 -5.676 1.00 1.06 H new ATOM 0 HA ARG A 21 5.137 -1.550 -3.656 1.00 1.20 H new ATOM 0 HB2 ARG A 21 7.250 -2.687 -3.890 1.00 1.67 H new ATOM 0 HB3 ARG A 21 8.125 -1.190 -4.146 1.00 1.67 H new ATOM 0 HG2 ARG A 21 8.073 -0.621 -1.821 1.00 0.99 H new ATOM 0 HG3 ARG A 21 6.791 -1.764 -1.476 1.00 0.99 H new ATOM 0 HD2 ARG A 21 8.353 -3.653 -2.078 1.00 1.32 H new ATOM 0 HD3 ARG A 21 9.633 -2.484 -2.336 1.00 1.32 H new ATOM 0 HE ARG A 21 8.716 -1.945 0.252 1.00 1.48 H new ATOM 0 HH11 ARG A 21 9.963 -4.818 -1.377 1.00 3.35 H new ATOM 0 HH12 ARG A 21 10.691 -5.439 0.109 1.00 3.35 H new ATOM 0 HH21 ARG A 21 9.707 -2.826 2.091 1.00 2.96 H new ATOM 0 HH22 ARG A 21 10.554 -4.372 1.968 1.00 2.96 H new ATOM 321 N CYS A 22 5.010 0.220 -2.022 1.00 1.00 N ATOM 322 CA CYS A 22 4.721 1.272 -1.045 1.00 0.91 C ATOM 323 C CYS A 22 5.949 2.043 -0.523 1.00 1.05 C ATOM 324 O CYS A 22 5.883 3.261 -0.381 1.00 1.63 O ATOM 325 CB CYS A 22 3.958 0.592 0.087 1.00 0.82 C ATOM 326 SG CYS A 22 2.361 0.076 -0.554 1.00 0.93 S ATOM 0 H CYS A 22 4.536 -0.655 -1.801 1.00 1.00 H new ATOM 0 HA CYS A 22 4.139 2.054 -1.533 1.00 0.91 H new ATOM 0 HB2 CYS A 22 4.515 -0.268 0.460 1.00 0.82 H new ATOM 0 HB3 CYS A 22 3.829 1.277 0.925 1.00 0.82 H new ATOM 331 N GLY A 23 7.085 1.372 -0.310 1.00 1.14 N ATOM 332 CA GLY A 23 8.356 1.984 0.105 1.00 1.24 C ATOM 333 C GLY A 23 8.832 3.197 -0.718 1.00 1.52 C ATOM 334 O GLY A 23 9.460 4.085 -0.143 1.00 1.99 O ATOM 0 H GLY A 23 7.150 0.360 -0.424 1.00 1.14 H new ATOM 0 HA2 GLY A 23 8.263 2.293 1.146 1.00 1.24 H new ATOM 0 HA3 GLY A 23 9.132 1.219 0.067 1.00 1.24 H new ATOM 338 N THR A 24 8.472 3.310 -2.007 1.00 1.46 N ATOM 339 CA THR A 24 8.751 4.501 -2.853 1.00 1.81 C ATOM 340 C THR A 24 7.459 5.202 -3.324 1.00 1.66 C ATOM 341 O THR A 24 7.441 5.897 -4.336 1.00 2.07 O ATOM 342 CB THR A 24 9.732 4.186 -4.011 1.00 2.32 C ATOM 343 OG1 THR A 24 10.833 3.419 -3.555 1.00 3.29 O ATOM 344 CG2 THR A 24 10.367 5.424 -4.651 1.00 3.53 C ATOM 0 H THR A 24 7.973 2.573 -2.505 1.00 1.46 H new ATOM 0 HA THR A 24 9.265 5.223 -2.218 1.00 1.81 H new ATOM 0 HB THR A 24 9.110 3.662 -4.736 1.00 2.32 H new ATOM 0 HG1 THR A 24 11.435 3.233 -4.305 1.00 3.29 H new ATOM 0 HG21 THR A 24 11.039 5.115 -5.452 1.00 3.53 H new ATOM 0 HG22 THR A 24 9.585 6.064 -5.060 1.00 3.53 H new ATOM 0 HG23 THR A 24 10.929 5.975 -3.897 1.00 3.53 H new ATOM 352 N CYS A 25 6.347 5.056 -2.592 1.00 1.53 N ATOM 353 CA CYS A 25 5.070 5.711 -2.912 1.00 1.64 C ATOM 354 C CYS A 25 5.127 7.244 -2.790 1.00 2.02 C ATOM 355 O CYS A 25 5.891 7.798 -1.985 1.00 2.89 O ATOM 356 CB CYS A 25 3.969 5.119 -2.022 1.00 1.70 C ATOM 357 SG CYS A 25 2.391 5.989 -2.125 1.00 1.44 S ATOM 0 H CYS A 25 6.307 4.476 -1.754 1.00 1.53 H new ATOM 0 HA CYS A 25 4.845 5.514 -3.960 1.00 1.64 H new ATOM 0 HB2 CYS A 25 3.815 4.076 -2.298 1.00 1.70 H new ATOM 0 HB3 CYS A 25 4.310 5.128 -0.987 1.00 1.70 H new ATOM 362 N ARG A 26 4.254 7.921 -3.552 1.00 1.68 N ATOM 363 CA ARG A 26 3.992 9.370 -3.494 1.00 1.95 C ATOM 364 C ARG A 26 3.815 9.923 -2.074 1.00 1.98 C ATOM 365 O ARG A 26 4.317 11.015 -1.804 1.00 2.33 O ATOM 366 CB ARG A 26 2.801 9.767 -4.405 1.00 2.23 C ATOM 367 CG ARG A 26 1.400 9.165 -4.126 1.00 2.86 C ATOM 368 CD ARG A 26 1.212 7.782 -4.765 1.00 3.80 C ATOM 369 NE ARG A 26 -0.164 7.242 -4.648 1.00 5.37 N ATOM 370 CZ ARG A 26 -0.481 5.974 -4.435 1.00 7.07 C ATOM 371 NH1 ARG A 26 0.403 5.089 -4.093 1.00 7.82 N ATOM 372 NH2 ARG A 26 -1.702 5.549 -4.567 1.00 8.57 N ATOM 0 H ARG A 26 3.685 7.453 -4.258 1.00 1.68 H new ATOM 0 HA ARG A 26 4.897 9.841 -3.878 1.00 1.95 H new ATOM 0 HB2 ARG A 26 2.705 10.852 -4.365 1.00 2.23 H new ATOM 0 HB3 ARG A 26 3.071 9.508 -5.429 1.00 2.23 H new ATOM 0 HG2 ARG A 26 1.251 9.087 -3.049 1.00 2.86 H new ATOM 0 HG3 ARG A 26 0.636 9.843 -4.505 1.00 2.86 H new ATOM 0 HD2 ARG A 26 1.478 7.842 -5.820 1.00 3.80 H new ATOM 0 HD3 ARG A 26 1.906 7.082 -4.300 1.00 3.80 H new ATOM 0 HE ARG A 26 -0.934 7.905 -4.740 1.00 5.37 H new ATOM 0 HH11 ARG A 26 1.380 5.361 -3.980 1.00 7.82 H new ATOM 0 HH12 ARG A 26 0.122 4.121 -3.937 1.00 7.82 H new ATOM 0 HH21 ARG A 26 -2.441 6.197 -4.840 1.00 8.57 H new ATOM 0 HH22 ARG A 26 -1.921 4.567 -4.397 1.00 8.57 H new ATOM 386 N GLN A 27 3.140 9.192 -1.177 1.00 1.85 N ATOM 387 CA GLN A 27 2.830 9.644 0.191 1.00 2.22 C ATOM 388 C GLN A 27 2.734 8.479 1.205 1.00 1.61 C ATOM 389 O GLN A 27 1.656 8.192 1.729 1.00 1.53 O ATOM 390 CB GLN A 27 1.538 10.485 0.192 1.00 3.13 C ATOM 391 CG GLN A 27 1.631 11.821 -0.562 1.00 4.26 C ATOM 392 CD GLN A 27 0.402 12.685 -0.330 1.00 4.57 C ATOM 393 OE1 GLN A 27 -0.438 12.856 -1.208 1.00 4.14 O ATOM 394 NE2 GLN A 27 0.247 13.240 0.851 1.00 6.04 N ATOM 0 H GLN A 27 2.788 8.257 -1.381 1.00 1.85 H new ATOM 0 HA GLN A 27 3.663 10.265 0.520 1.00 2.22 H new ATOM 0 HB2 GLN A 27 0.736 9.892 -0.248 1.00 3.13 H new ATOM 0 HB3 GLN A 27 1.255 10.687 1.225 1.00 3.13 H new ATOM 0 HG2 GLN A 27 2.521 12.360 -0.238 1.00 4.26 H new ATOM 0 HG3 GLN A 27 1.745 11.629 -1.629 1.00 4.26 H new ATOM 0 HE21 GLN A 27 0.947 13.096 1.578 1.00 6.04 H new ATOM 0 HE22 GLN A 27 -0.574 13.815 1.040 1.00 6.04 H new ATOM 403 N PHE A 28 3.854 7.818 1.514 1.00 1.78 N ATOM 404 CA PHE A 28 3.924 6.724 2.502 1.00 1.39 C ATOM 405 C PHE A 28 4.031 7.198 3.968 1.00 1.39 C ATOM 406 O PHE A 28 3.622 6.467 4.871 1.00 2.21 O ATOM 407 CB PHE A 28 5.104 5.805 2.137 1.00 1.46 C ATOM 408 CG PHE A 28 5.349 4.672 3.122 1.00 1.24 C ATOM 409 CD1 PHE A 28 4.456 3.586 3.190 1.00 2.06 C ATOM 410 CD2 PHE A 28 6.438 4.733 4.014 1.00 1.60 C ATOM 411 CE1 PHE A 28 4.640 2.575 4.152 1.00 1.92 C ATOM 412 CE2 PHE A 28 6.624 3.721 4.975 1.00 1.67 C ATOM 413 CZ PHE A 28 5.721 2.647 5.047 1.00 1.10 C ATOM 0 H PHE A 28 4.754 8.027 1.081 1.00 1.78 H new ATOM 0 HA PHE A 28 2.979 6.183 2.451 1.00 1.39 H new ATOM 0 HB2 PHE A 28 4.924 5.379 1.150 1.00 1.46 H new ATOM 0 HB3 PHE A 28 6.009 6.408 2.064 1.00 1.46 H new ATOM 0 HD1 PHE A 28 3.626 3.528 2.501 1.00 2.06 H new ATOM 0 HD2 PHE A 28 7.132 5.559 3.960 1.00 1.60 H new ATOM 0 HE1 PHE A 28 3.951 1.745 4.202 1.00 1.92 H new ATOM 0 HE2 PHE A 28 7.460 3.770 5.656 1.00 1.67 H new ATOM 0 HZ PHE A 28 5.858 1.876 5.791 1.00 1.10 H new ATOM 423 N ARG A 29 4.588 8.401 4.209 1.00 1.49 N ATOM 424 CA ARG A 29 4.811 9.027 5.533 1.00 1.49 C ATOM 425 C ARG A 29 5.340 8.042 6.607 1.00 1.44 C ATOM 426 O ARG A 29 4.561 7.544 7.427 1.00 1.46 O ATOM 427 CB ARG A 29 3.536 9.799 5.924 1.00 1.46 C ATOM 428 CG ARG A 29 3.595 10.536 7.276 1.00 2.47 C ATOM 429 CD ARG A 29 4.845 11.407 7.464 1.00 3.83 C ATOM 430 NE ARG A 29 4.919 12.491 6.468 1.00 3.68 N ATOM 431 CZ ARG A 29 5.980 13.231 6.203 1.00 4.52 C ATOM 432 NH1 ARG A 29 7.132 13.069 6.786 1.00 5.50 N ATOM 433 NH2 ARG A 29 5.941 14.178 5.320 1.00 4.84 N ATOM 0 H ARG A 29 4.913 8.996 3.447 1.00 1.49 H new ATOM 0 HA ARG A 29 5.630 9.743 5.465 1.00 1.49 H new ATOM 0 HB2 ARG A 29 3.319 10.527 5.142 1.00 1.46 H new ATOM 0 HB3 ARG A 29 2.701 9.099 5.948 1.00 1.46 H new ATOM 0 HG2 ARG A 29 2.710 11.165 7.373 1.00 2.47 H new ATOM 0 HG3 ARG A 29 3.554 9.801 8.080 1.00 2.47 H new ATOM 0 HD2 ARG A 29 4.841 11.836 8.466 1.00 3.83 H new ATOM 0 HD3 ARG A 29 5.736 10.784 7.388 1.00 3.83 H new ATOM 0 HE ARG A 29 4.072 12.688 5.934 1.00 3.68 H new ATOM 0 HH11 ARG A 29 7.250 12.339 7.489 1.00 5.50 H new ATOM 0 HH12 ARG A 29 7.917 13.672 6.540 1.00 5.50 H new ATOM 0 HH21 ARG A 29 5.077 14.366 4.811 1.00 4.84 H new ATOM 0 HH22 ARG A 29 6.774 14.736 5.133 1.00 4.84 H new ATOM 447 N PRO A 30 6.666 7.779 6.638 1.00 1.51 N ATOM 448 CA PRO A 30 7.302 6.887 7.615 1.00 1.56 C ATOM 449 C PRO A 30 6.939 7.209 9.083 1.00 1.48 C ATOM 450 O PRO A 30 6.754 8.385 9.407 1.00 1.55 O ATOM 451 CB PRO A 30 8.812 7.024 7.381 1.00 1.86 C ATOM 452 CG PRO A 30 8.907 7.410 5.907 1.00 1.57 C ATOM 453 CD PRO A 30 7.669 8.283 5.706 1.00 1.65 C ATOM 0 HA PRO A 30 6.946 5.867 7.467 1.00 1.56 H new ATOM 0 HB2 PRO A 30 9.251 7.786 8.025 1.00 1.86 H new ATOM 0 HB3 PRO A 30 9.337 6.091 7.587 1.00 1.86 H new ATOM 0 HG2 PRO A 30 9.826 7.955 5.690 1.00 1.57 H new ATOM 0 HG3 PRO A 30 8.894 6.534 5.258 1.00 1.57 H new ATOM 0 HD2 PRO A 30 7.894 9.331 5.904 1.00 1.65 H new ATOM 0 HD3 PRO A 30 7.312 8.223 4.678 1.00 1.65 H new ATOM 461 N PRO A 31 6.829 6.204 9.979 1.00 1.39 N ATOM 462 CA PRO A 31 7.150 4.791 9.752 1.00 1.37 C ATOM 463 C PRO A 31 6.090 4.027 8.939 1.00 1.27 C ATOM 464 O PRO A 31 6.440 3.035 8.301 1.00 1.32 O ATOM 465 CB PRO A 31 7.314 4.196 11.157 1.00 1.36 C ATOM 466 CG PRO A 31 6.370 5.034 12.015 1.00 1.31 C ATOM 467 CD PRO A 31 6.480 6.418 11.380 1.00 1.37 C ATOM 0 HA PRO A 31 8.050 4.702 9.143 1.00 1.37 H new ATOM 0 HB2 PRO A 31 7.045 3.140 11.179 1.00 1.36 H new ATOM 0 HB3 PRO A 31 8.344 4.269 11.506 1.00 1.36 H new ATOM 0 HG2 PRO A 31 5.349 4.654 11.983 1.00 1.31 H new ATOM 0 HG3 PRO A 31 6.674 5.043 13.062 1.00 1.31 H new ATOM 0 HD2 PRO A 31 5.539 6.961 11.467 1.00 1.37 H new ATOM 0 HD3 PRO A 31 7.240 7.016 11.882 1.00 1.37 H new ATOM 475 N SER A 32 4.829 4.482 8.935 1.00 1.27 N ATOM 476 CA SER A 32 3.755 4.030 8.037 1.00 1.64 C ATOM 477 C SER A 32 2.483 4.860 8.253 1.00 1.76 C ATOM 478 O SER A 32 1.889 4.821 9.339 1.00 2.65 O ATOM 479 CB SER A 32 3.412 2.557 8.270 1.00 1.85 C ATOM 480 OG SER A 32 2.445 2.163 7.325 1.00 3.46 O ATOM 0 H SER A 32 4.516 5.204 9.583 1.00 1.27 H new ATOM 0 HA SER A 32 4.120 4.159 7.018 1.00 1.64 H new ATOM 0 HB2 SER A 32 4.306 1.941 8.175 1.00 1.85 H new ATOM 0 HB3 SER A 32 3.032 2.413 9.282 1.00 1.85 H new ATOM 0 HG SER A 32 2.611 1.236 7.054 1.00 3.46 H new ATOM 486 N SER A 33 2.064 5.589 7.216 1.00 1.32 N ATOM 487 CA SER A 33 0.757 6.259 7.090 1.00 1.27 C ATOM 488 C SER A 33 0.352 6.400 5.616 1.00 1.25 C ATOM 489 O SER A 33 0.660 7.402 4.972 1.00 1.98 O ATOM 490 CB SER A 33 0.801 7.643 7.743 1.00 1.46 C ATOM 491 OG SER A 33 0.662 7.562 9.148 1.00 1.73 O ATOM 0 H SER A 33 2.653 5.739 6.397 1.00 1.32 H new ATOM 0 HA SER A 33 0.016 5.643 7.600 1.00 1.27 H new ATOM 0 HB2 SER A 33 1.744 8.131 7.498 1.00 1.46 H new ATOM 0 HB3 SER A 33 0.005 8.264 7.334 1.00 1.46 H new ATOM 0 HG SER A 33 1.027 6.709 9.464 1.00 1.73 H new ATOM 497 N CYS A 34 -0.376 5.417 5.082 1.00 0.81 N ATOM 498 CA CYS A 34 -0.851 5.410 3.685 1.00 0.55 C ATOM 499 C CYS A 34 -1.996 6.410 3.429 1.00 0.70 C ATOM 500 O CYS A 34 -2.756 6.757 4.340 1.00 1.06 O ATOM 501 CB CYS A 34 -1.224 3.976 3.271 1.00 0.61 C ATOM 502 SG CYS A 34 -1.983 3.911 1.625 1.00 0.62 S ATOM 0 H CYS A 34 -0.659 4.591 5.609 1.00 0.81 H new ATOM 0 HA CYS A 34 -0.032 5.754 3.053 1.00 0.55 H new ATOM 0 HB2 CYS A 34 -0.330 3.353 3.281 1.00 0.61 H new ATOM 0 HB3 CYS A 34 -1.913 3.556 4.004 1.00 0.61 H new ATOM 507 N ILE A 35 -2.144 6.837 2.171 1.00 0.90 N ATOM 508 CA ILE A 35 -3.209 7.737 1.683 1.00 1.29 C ATOM 509 C ILE A 35 -4.386 7.022 0.998 1.00 1.17 C ATOM 510 O ILE A 35 -5.387 7.676 0.688 1.00 1.49 O ATOM 511 CB ILE A 35 -2.638 8.821 0.746 1.00 1.93 C ATOM 512 CG1 ILE A 35 -1.911 8.209 -0.473 1.00 3.09 C ATOM 513 CG2 ILE A 35 -1.731 9.780 1.532 1.00 2.28 C ATOM 514 CD1 ILE A 35 -1.793 9.200 -1.629 1.00 4.17 C ATOM 0 H ILE A 35 -1.502 6.557 1.430 1.00 0.90 H new ATOM 0 HA ILE A 35 -3.615 8.199 2.583 1.00 1.29 H new ATOM 0 HB ILE A 35 -3.474 9.395 0.346 1.00 1.93 H new ATOM 0 HG12 ILE A 35 -0.915 7.882 -0.174 1.00 3.09 H new ATOM 0 HG13 ILE A 35 -2.450 7.323 -0.809 1.00 3.09 H new ATOM 0 HG21 ILE A 35 -1.335 10.540 0.859 1.00 2.28 H new ATOM 0 HG22 ILE A 35 -2.308 10.261 2.322 1.00 2.28 H new ATOM 0 HG23 ILE A 35 -0.906 9.221 1.974 1.00 2.28 H new ATOM 0 HD11 ILE A 35 -1.275 8.726 -2.463 1.00 4.17 H new ATOM 0 HD12 ILE A 35 -2.789 9.508 -1.948 1.00 4.17 H new ATOM 0 HD13 ILE A 35 -1.230 10.075 -1.303 1.00 4.17 H new ATOM 526 N THR A 36 -4.290 5.716 0.728 1.00 0.97 N ATOM 527 CA THR A 36 -5.270 4.982 -0.102 1.00 1.17 C ATOM 528 C THR A 36 -6.137 4.022 0.708 1.00 1.02 C ATOM 529 O THR A 36 -7.360 4.024 0.560 1.00 1.18 O ATOM 530 CB THR A 36 -4.563 4.229 -1.245 1.00 1.42 C ATOM 531 OG1 THR A 36 -3.782 5.131 -1.997 1.00 1.61 O ATOM 532 CG2 THR A 36 -5.548 3.595 -2.226 1.00 1.89 C ATOM 0 H THR A 36 -3.531 5.130 1.077 1.00 0.97 H new ATOM 0 HA THR A 36 -5.938 5.732 -0.524 1.00 1.17 H new ATOM 0 HB THR A 36 -3.963 3.451 -0.772 1.00 1.42 H new ATOM 0 HG1 THR A 36 -2.872 4.780 -2.086 1.00 1.61 H new ATOM 0 HG21 THR A 36 -4.997 3.077 -3.011 1.00 1.89 H new ATOM 0 HG22 THR A 36 -6.181 2.883 -1.697 1.00 1.89 H new ATOM 0 HG23 THR A 36 -6.170 4.372 -2.671 1.00 1.89 H new ATOM 540 N VAL A 37 -5.519 3.217 1.574 1.00 0.87 N ATOM 541 CA VAL A 37 -6.136 2.060 2.251 1.00 0.81 C ATOM 542 C VAL A 37 -5.832 2.082 3.756 1.00 0.73 C ATOM 543 O VAL A 37 -5.008 2.881 4.213 1.00 0.81 O ATOM 544 CB VAL A 37 -5.670 0.768 1.538 1.00 1.09 C ATOM 545 CG1 VAL A 37 -4.192 0.447 1.793 1.00 1.56 C ATOM 546 CG2 VAL A 37 -6.521 -0.466 1.860 1.00 2.57 C ATOM 0 H VAL A 37 -4.543 3.351 1.837 1.00 0.87 H new ATOM 0 HA VAL A 37 -7.223 2.103 2.179 1.00 0.81 H new ATOM 0 HB VAL A 37 -5.806 0.994 0.480 1.00 1.09 H new ATOM 0 HG11 VAL A 37 -3.923 -0.469 1.268 1.00 1.56 H new ATOM 0 HG12 VAL A 37 -3.574 1.268 1.430 1.00 1.56 H new ATOM 0 HG13 VAL A 37 -4.028 0.314 2.862 1.00 1.56 H new ATOM 0 HG21 VAL A 37 -6.129 -1.329 1.321 1.00 2.57 H new ATOM 0 HG22 VAL A 37 -6.488 -0.661 2.932 1.00 2.57 H new ATOM 0 HG23 VAL A 37 -7.552 -0.286 1.556 1.00 2.57 H new ATOM 556 N GLU A 38 -6.517 1.248 4.541 1.00 0.71 N ATOM 557 CA GLU A 38 -6.273 1.099 5.983 1.00 0.80 C ATOM 558 C GLU A 38 -4.801 0.875 6.355 1.00 0.86 C ATOM 559 O GLU A 38 -4.036 0.156 5.704 1.00 0.93 O ATOM 560 CB GLU A 38 -7.124 -0.023 6.582 1.00 1.02 C ATOM 561 CG GLU A 38 -8.549 0.439 6.901 1.00 1.89 C ATOM 562 CD GLU A 38 -8.668 1.415 8.086 1.00 3.05 C ATOM 563 OE1 GLU A 38 -7.738 1.546 8.923 1.00 3.98 O ATOM 564 OE2 GLU A 38 -9.740 2.060 8.203 1.00 3.92 O ATOM 0 H GLU A 38 -7.266 0.649 4.193 1.00 0.71 H new ATOM 0 HA GLU A 38 -6.565 2.058 6.411 1.00 0.80 H new ATOM 0 HB2 GLU A 38 -7.163 -0.859 5.884 1.00 1.02 H new ATOM 0 HB3 GLU A 38 -6.650 -0.389 7.493 1.00 1.02 H new ATOM 0 HG2 GLU A 38 -8.967 0.915 6.014 1.00 1.89 H new ATOM 0 HG3 GLU A 38 -9.161 -0.439 7.110 1.00 1.89 H new ATOM 571 N SER A 39 -4.445 1.511 7.463 1.00 1.02 N ATOM 572 CA SER A 39 -3.078 1.879 7.858 1.00 1.35 C ATOM 573 C SER A 39 -2.907 1.764 9.392 1.00 1.76 C ATOM 574 O SER A 39 -3.919 1.899 10.092 1.00 2.10 O ATOM 575 CB SER A 39 -2.838 3.302 7.343 1.00 2.06 C ATOM 576 OG SER A 39 -1.470 3.639 7.274 1.00 3.50 O ATOM 0 H SER A 39 -5.136 1.804 8.154 1.00 1.02 H new ATOM 0 HA SER A 39 -2.338 1.205 7.427 1.00 1.35 H new ATOM 0 HB2 SER A 39 -3.282 3.404 6.353 1.00 2.06 H new ATOM 0 HB3 SER A 39 -3.349 4.010 7.996 1.00 2.06 H new ATOM 0 HG SER A 39 -1.005 3.001 6.693 1.00 3.50 H new ATOM 582 N PRO A 40 -1.705 1.502 9.957 1.00 1.94 N ATOM 583 CA PRO A 40 -0.388 1.385 9.315 1.00 1.75 C ATOM 584 C PRO A 40 -0.264 0.168 8.395 1.00 1.32 C ATOM 585 O PRO A 40 -0.546 -0.963 8.803 1.00 1.62 O ATOM 586 CB PRO A 40 0.630 1.330 10.461 1.00 2.15 C ATOM 587 CG PRO A 40 -0.168 0.758 11.630 1.00 2.44 C ATOM 588 CD PRO A 40 -1.551 1.359 11.401 1.00 2.51 C ATOM 0 HA PRO A 40 -0.217 2.236 8.655 1.00 1.75 H new ATOM 0 HB2 PRO A 40 1.481 0.697 10.210 1.00 2.15 H new ATOM 0 HB3 PRO A 40 1.026 2.319 10.693 1.00 2.15 H new ATOM 0 HG2 PRO A 40 -0.190 -0.332 11.614 1.00 2.44 H new ATOM 0 HG3 PRO A 40 0.250 1.054 12.592 1.00 2.44 H new ATOM 0 HD2 PRO A 40 -2.328 0.714 11.812 1.00 2.51 H new ATOM 0 HD3 PRO A 40 -1.642 2.324 11.899 1.00 2.51 H new ATOM 596 N ILE A 41 0.189 0.411 7.162 1.00 1.18 N ATOM 597 CA ILE A 41 0.443 -0.608 6.134 1.00 0.97 C ATOM 598 C ILE A 41 1.895 -1.107 6.199 1.00 0.94 C ATOM 599 O ILE A 41 2.803 -0.337 6.527 1.00 1.17 O ATOM 600 CB ILE A 41 0.041 -0.076 4.731 1.00 1.19 C ATOM 601 CG1 ILE A 41 -0.188 -1.241 3.740 1.00 2.04 C ATOM 602 CG2 ILE A 41 1.061 0.941 4.184 1.00 1.58 C ATOM 603 CD1 ILE A 41 -0.613 -0.810 2.331 1.00 3.06 C ATOM 0 H ILE A 41 0.397 1.356 6.838 1.00 1.18 H new ATOM 0 HA ILE A 41 -0.184 -1.477 6.331 1.00 0.97 H new ATOM 0 HB ILE A 41 -0.903 0.456 4.844 1.00 1.19 H new ATOM 0 HG12 ILE A 41 0.731 -1.823 3.666 1.00 2.04 H new ATOM 0 HG13 ILE A 41 -0.952 -1.903 4.149 1.00 2.04 H new ATOM 0 HG21 ILE A 41 0.740 1.286 3.201 1.00 1.58 H new ATOM 0 HG22 ILE A 41 1.127 1.791 4.863 1.00 1.58 H new ATOM 0 HG23 ILE A 41 2.039 0.466 4.100 1.00 1.58 H new ATOM 0 HD11 ILE A 41 -0.750 -1.693 1.706 1.00 3.06 H new ATOM 0 HD12 ILE A 41 -1.550 -0.256 2.387 1.00 3.06 H new ATOM 0 HD13 ILE A 41 0.159 -0.175 1.897 1.00 3.06 H new ATOM 615 N SER A 42 2.141 -2.371 5.855 1.00 0.92 N ATOM 616 CA SER A 42 3.505 -2.854 5.600 1.00 0.98 C ATOM 617 C SER A 42 4.089 -2.217 4.333 1.00 0.89 C ATOM 618 O SER A 42 3.415 -2.089 3.317 1.00 1.15 O ATOM 619 CB SER A 42 3.536 -4.378 5.485 1.00 1.23 C ATOM 620 OG SER A 42 3.188 -4.953 6.729 1.00 2.02 O ATOM 0 H SER A 42 1.417 -3.081 5.746 1.00 0.92 H new ATOM 0 HA SER A 42 4.121 -2.559 6.450 1.00 0.98 H new ATOM 0 HB2 SER A 42 2.842 -4.709 4.713 1.00 1.23 H new ATOM 0 HB3 SER A 42 4.530 -4.710 5.184 1.00 1.23 H new ATOM 0 HG SER A 42 3.206 -5.930 6.654 1.00 2.02 H new ATOM 626 N GLU A 43 5.373 -1.854 4.367 1.00 0.83 N ATOM 627 CA GLU A 43 6.060 -1.072 3.315 1.00 0.91 C ATOM 628 C GLU A 43 6.265 -1.791 1.959 1.00 0.85 C ATOM 629 O GLU A 43 6.896 -1.249 1.049 1.00 1.00 O ATOM 630 CB GLU A 43 7.389 -0.528 3.860 1.00 1.29 C ATOM 631 CG GLU A 43 8.347 -1.632 4.313 1.00 1.42 C ATOM 632 CD GLU A 43 9.788 -1.129 4.322 1.00 2.13 C ATOM 633 OE1 GLU A 43 10.546 -1.515 3.401 1.00 2.72 O ATOM 634 OE2 GLU A 43 10.165 -0.356 5.238 1.00 3.28 O ATOM 0 H GLU A 43 5.987 -2.098 5.144 1.00 0.83 H new ATOM 0 HA GLU A 43 5.379 -0.256 3.072 1.00 0.91 H new ATOM 0 HB2 GLU A 43 7.873 0.072 3.089 1.00 1.29 H new ATOM 0 HB3 GLU A 43 7.186 0.136 4.700 1.00 1.29 H new ATOM 0 HG2 GLU A 43 8.070 -1.973 5.310 1.00 1.42 H new ATOM 0 HG3 GLU A 43 8.261 -2.490 3.647 1.00 1.42 H new ATOM 641 N ASN A 44 5.749 -3.012 1.821 1.00 0.91 N ATOM 642 CA ASN A 44 5.662 -3.781 0.578 1.00 1.12 C ATOM 643 C ASN A 44 4.371 -3.448 -0.202 1.00 1.62 C ATOM 644 O ASN A 44 4.463 -2.973 -1.337 1.00 3.05 O ATOM 645 CB ASN A 44 5.858 -5.280 0.890 1.00 1.21 C ATOM 646 CG ASN A 44 5.186 -5.765 2.155 1.00 1.67 C ATOM 647 OD1 ASN A 44 4.072 -5.400 2.504 1.00 2.77 O ATOM 648 ND2 ASN A 44 5.903 -6.535 2.926 1.00 1.91 N ATOM 0 H ASN A 44 5.359 -3.519 2.616 1.00 0.91 H new ATOM 0 HA ASN A 44 6.467 -3.495 -0.099 1.00 1.12 H new ATOM 0 HB2 ASN A 44 5.480 -5.863 0.050 1.00 1.21 H new ATOM 0 HB3 ASN A 44 6.926 -5.483 0.964 1.00 1.21 H new ATOM 0 HD21 ASN A 44 5.536 -6.838 3.828 1.00 1.91 H new ATOM 0 HD22 ASN A 44 6.831 -6.834 2.627 1.00 1.91 H new ATOM 655 N GLY A 45 3.205 -3.653 0.417 1.00 0.98 N ATOM 656 CA GLY A 45 1.870 -3.208 -0.009 1.00 1.38 C ATOM 657 C GLY A 45 1.542 -3.371 -1.500 1.00 1.12 C ATOM 658 O GLY A 45 1.281 -4.493 -1.942 1.00 1.54 O ATOM 0 H GLY A 45 3.164 -4.172 1.294 1.00 0.98 H new ATOM 0 HA2 GLY A 45 1.126 -3.758 0.567 1.00 1.38 H new ATOM 0 HA3 GLY A 45 1.761 -2.155 0.252 1.00 1.38 H new ATOM 662 N TRP A 46 1.577 -2.253 -2.237 1.00 1.11 N ATOM 663 CA TRP A 46 0.910 -1.961 -3.520 1.00 0.91 C ATOM 664 C TRP A 46 -0.612 -1.781 -3.389 1.00 0.88 C ATOM 665 O TRP A 46 -1.347 -2.744 -3.162 1.00 1.04 O ATOM 666 CB TRP A 46 1.263 -2.963 -4.639 1.00 0.84 C ATOM 667 CG TRP A 46 0.783 -2.587 -6.012 1.00 0.93 C ATOM 668 CD1 TRP A 46 1.379 -1.703 -6.844 1.00 1.22 C ATOM 669 CD2 TRP A 46 -0.404 -3.061 -6.727 1.00 0.94 C ATOM 670 NE1 TRP A 46 0.651 -1.597 -8.016 1.00 1.33 N ATOM 671 CE2 TRP A 46 -0.455 -2.415 -8.000 1.00 1.17 C ATOM 672 CE3 TRP A 46 -1.446 -3.967 -6.433 1.00 1.02 C ATOM 673 CZ2 TRP A 46 -1.465 -2.672 -8.939 1.00 1.33 C ATOM 674 CZ3 TRP A 46 -2.474 -4.226 -7.363 1.00 1.27 C ATOM 675 CH2 TRP A 46 -2.484 -3.582 -8.614 1.00 1.36 C ATOM 0 H TRP A 46 2.124 -1.452 -1.923 1.00 1.11 H new ATOM 0 HA TRP A 46 1.317 -0.997 -3.823 1.00 0.91 H new ATOM 0 HB2 TRP A 46 2.346 -3.081 -4.670 1.00 0.84 H new ATOM 0 HB3 TRP A 46 0.844 -3.935 -4.379 1.00 0.84 H new ATOM 0 HD1 TRP A 46 2.287 -1.161 -6.626 1.00 1.22 H new ATOM 0 HE1 TRP A 46 0.903 -0.988 -8.795 1.00 1.33 H new ATOM 0 HE3 TRP A 46 -1.456 -4.471 -5.478 1.00 1.02 H new ATOM 0 HZ2 TRP A 46 -1.459 -2.177 -9.899 1.00 1.33 H new ATOM 0 HZ3 TRP A 46 -3.259 -4.924 -7.113 1.00 1.27 H new ATOM 0 HH2 TRP A 46 -3.273 -3.787 -9.322 1.00 1.36 H new ATOM 686 N CYS A 47 -1.093 -0.552 -3.618 1.00 0.99 N ATOM 687 CA CYS A 47 -2.479 -0.282 -3.999 1.00 1.06 C ATOM 688 C CYS A 47 -2.627 -0.296 -5.524 1.00 0.88 C ATOM 689 O CYS A 47 -1.693 0.029 -6.264 1.00 1.22 O ATOM 690 CB CYS A 47 -2.943 1.057 -3.403 1.00 1.32 C ATOM 691 SG CYS A 47 -2.077 2.561 -3.954 1.00 1.31 S ATOM 0 H CYS A 47 -0.522 0.290 -3.542 1.00 0.99 H new ATOM 0 HA CYS A 47 -3.117 -1.069 -3.596 1.00 1.06 H new ATOM 0 HB2 CYS A 47 -4.003 1.177 -3.627 1.00 1.32 H new ATOM 0 HB3 CYS A 47 -2.852 0.993 -2.319 1.00 1.32 H new ATOM 696 N ARG A 48 -3.849 -0.545 -6.007 1.00 0.86 N ATOM 697 CA ARG A 48 -4.211 -0.483 -7.437 1.00 0.97 C ATOM 698 C ARG A 48 -3.983 0.911 -8.050 1.00 1.29 C ATOM 699 O ARG A 48 -3.977 1.046 -9.273 1.00 1.80 O ATOM 700 CB ARG A 48 -5.665 -0.969 -7.624 1.00 1.20 C ATOM 701 CG ARG A 48 -5.842 -2.461 -7.268 1.00 1.53 C ATOM 702 CD ARG A 48 -7.306 -2.935 -7.275 1.00 2.37 C ATOM 703 NE ARG A 48 -7.948 -2.832 -8.601 1.00 3.16 N ATOM 704 CZ ARG A 48 -7.829 -3.640 -9.639 1.00 3.68 C ATOM 705 NH1 ARG A 48 -7.096 -4.718 -9.644 1.00 3.85 N ATOM 706 NH2 ARG A 48 -8.489 -3.347 -10.716 1.00 5.10 N ATOM 0 H ARG A 48 -4.633 -0.801 -5.407 1.00 0.86 H new ATOM 0 HA ARG A 48 -3.544 -1.150 -7.983 1.00 0.97 H new ATOM 0 HB2 ARG A 48 -6.328 -0.369 -7.000 1.00 1.20 H new ATOM 0 HB3 ARG A 48 -5.968 -0.808 -8.658 1.00 1.20 H new ATOM 0 HG2 ARG A 48 -5.272 -3.063 -7.976 1.00 1.53 H new ATOM 0 HG3 ARG A 48 -5.417 -2.642 -6.281 1.00 1.53 H new ATOM 0 HD2 ARG A 48 -7.347 -3.971 -6.939 1.00 2.37 H new ATOM 0 HD3 ARG A 48 -7.875 -2.345 -6.557 1.00 2.37 H new ATOM 0 HE ARG A 48 -8.565 -2.031 -8.733 1.00 3.16 H new ATOM 0 HH11 ARG A 48 -6.570 -4.981 -8.811 1.00 3.85 H new ATOM 0 HH12 ARG A 48 -7.049 -5.299 -10.481 1.00 3.85 H new ATOM 0 HH21 ARG A 48 -9.077 -2.514 -10.743 1.00 5.10 H new ATOM 0 HH22 ARG A 48 -8.420 -3.949 -11.536 1.00 5.10 H new ATOM 720 N LEU A 49 -3.733 1.934 -7.226 1.00 1.33 N ATOM 721 CA LEU A 49 -3.519 3.330 -7.624 1.00 1.71 C ATOM 722 C LEU A 49 -2.043 3.781 -7.613 1.00 2.15 C ATOM 723 O LEU A 49 -1.787 4.956 -7.878 1.00 2.73 O ATOM 724 CB LEU A 49 -4.409 4.234 -6.746 1.00 2.56 C ATOM 725 CG LEU A 49 -5.912 3.893 -6.778 1.00 3.91 C ATOM 726 CD1 LEU A 49 -6.685 4.891 -5.919 1.00 4.49 C ATOM 727 CD2 LEU A 49 -6.483 3.930 -8.196 1.00 5.44 C ATOM 0 H LEU A 49 -3.671 1.805 -6.216 1.00 1.33 H new ATOM 0 HA LEU A 49 -3.808 3.420 -8.671 1.00 1.71 H new ATOM 0 HB2 LEU A 49 -4.059 4.173 -5.715 1.00 2.56 H new ATOM 0 HB3 LEU A 49 -4.279 5.268 -7.066 1.00 2.56 H new ATOM 0 HG LEU A 49 -6.019 2.880 -6.390 1.00 3.91 H new ATOM 0 HD11 LEU A 49 -7.747 4.647 -5.944 1.00 4.49 H new ATOM 0 HD12 LEU A 49 -6.325 4.841 -4.891 1.00 4.49 H new ATOM 0 HD13 LEU A 49 -6.535 5.898 -6.308 1.00 4.49 H new ATOM 0 HD21 LEU A 49 -7.544 3.683 -8.167 1.00 5.44 H new ATOM 0 HD22 LEU A 49 -6.354 4.928 -8.614 1.00 5.44 H new ATOM 0 HD23 LEU A 49 -5.959 3.205 -8.818 1.00 5.44 H new ATOM 739 N TYR A 50 -1.094 2.879 -7.328 1.00 3.41 N ATOM 740 CA TYR A 50 0.344 3.153 -7.159 1.00 4.84 C ATOM 741 C TYR A 50 0.949 4.182 -8.139 1.00 4.87 C ATOM 742 O TYR A 50 0.869 4.039 -9.365 1.00 5.63 O ATOM 743 CB TYR A 50 1.113 1.823 -7.244 1.00 6.61 C ATOM 744 CG TYR A 50 2.626 1.964 -7.335 1.00 8.16 C ATOM 745 CD1 TYR A 50 3.407 2.105 -6.171 1.00 9.22 C ATOM 746 CD2 TYR A 50 3.249 1.987 -8.599 1.00 9.02 C ATOM 747 CE1 TYR A 50 4.805 2.262 -6.274 1.00 10.93 C ATOM 748 CE2 TYR A 50 4.641 2.159 -8.706 1.00 10.69 C ATOM 749 CZ TYR A 50 5.425 2.284 -7.543 1.00 11.59 C ATOM 750 OH TYR A 50 6.775 2.384 -7.652 1.00 13.39 O ATOM 0 H TYR A 50 -1.316 1.891 -7.203 1.00 3.41 H new ATOM 0 HA TYR A 50 0.447 3.621 -6.180 1.00 4.84 H new ATOM 0 HB2 TYR A 50 0.870 1.223 -6.367 1.00 6.61 H new ATOM 0 HB3 TYR A 50 0.761 1.271 -8.115 1.00 6.61 H new ATOM 0 HD1 TYR A 50 2.935 2.093 -5.200 1.00 9.22 H new ATOM 0 HD2 TYR A 50 2.653 1.872 -9.492 1.00 9.02 H new ATOM 0 HE1 TYR A 50 5.403 2.366 -5.380 1.00 10.93 H new ATOM 0 HE2 TYR A 50 5.108 2.195 -9.679 1.00 10.69 H new ATOM 0 HH TYR A 50 7.028 2.383 -8.599 1.00 13.39 H new ATOM 760 N ALA A 51 1.635 5.180 -7.573 1.00 4.48 N ATOM 761 CA ALA A 51 2.572 6.072 -8.256 1.00 4.88 C ATOM 762 C ALA A 51 3.769 6.402 -7.335 1.00 5.34 C ATOM 763 O ALA A 51 3.637 6.400 -6.106 1.00 5.47 O ATOM 764 CB ALA A 51 1.833 7.328 -8.743 1.00 4.31 C ATOM 0 H ALA A 51 1.547 5.396 -6.580 1.00 4.48 H new ATOM 0 HA ALA A 51 2.982 5.575 -9.136 1.00 4.88 H new ATOM 0 HB1 ALA A 51 2.535 7.989 -9.251 1.00 4.31 H new ATOM 0 HB2 ALA A 51 1.041 7.039 -9.434 1.00 4.31 H new ATOM 0 HB3 ALA A 51 1.398 7.848 -7.890 1.00 4.31 H new ATOM 770 N GLY A 52 4.932 6.666 -7.935 1.00 6.22 N ATOM 771 CA GLY A 52 6.203 6.928 -7.275 1.00 7.05 C ATOM 772 C GLY A 52 6.559 8.415 -7.151 1.00 6.09 C ATOM 773 O GLY A 52 5.689 9.286 -7.228 1.00 5.74 O ATOM 0 H GLY A 52 5.011 6.704 -8.951 1.00 6.22 H new ATOM 0 HA2 GLY A 52 6.178 6.489 -6.278 1.00 7.05 H new ATOM 0 HA3 GLY A 52 6.996 6.422 -7.826 1.00 7.05 H new ATOM 777 N LYS A 53 7.853 8.725 -7.005 1.00 6.21 N ATOM 778 CA LYS A 53 8.402 10.093 -7.100 1.00 5.76 C ATOM 779 C LYS A 53 8.860 10.361 -8.534 1.00 6.06 C ATOM 780 O LYS A 53 9.882 9.825 -8.970 1.00 6.93 O ATOM 781 CB LYS A 53 9.538 10.280 -6.073 1.00 6.39 C ATOM 782 CG LYS A 53 9.067 10.916 -4.754 1.00 6.48 C ATOM 783 CD LYS A 53 7.919 10.163 -4.061 1.00 6.87 C ATOM 784 CE LYS A 53 7.505 10.803 -2.728 1.00 7.73 C ATOM 785 NZ LYS A 53 7.019 12.194 -2.897 1.00 8.51 N ATOM 0 H LYS A 53 8.566 8.021 -6.814 1.00 6.21 H new ATOM 0 HA LYS A 53 7.631 10.824 -6.859 1.00 5.76 H new ATOM 0 HB2 LYS A 53 9.989 9.311 -5.860 1.00 6.39 H new ATOM 0 HB3 LYS A 53 10.316 10.904 -6.512 1.00 6.39 H new ATOM 0 HG2 LYS A 53 9.913 10.973 -4.070 1.00 6.48 H new ATOM 0 HG3 LYS A 53 8.747 11.939 -4.952 1.00 6.48 H new ATOM 0 HD2 LYS A 53 7.057 10.132 -4.727 1.00 6.87 H new ATOM 0 HD3 LYS A 53 8.222 9.131 -3.884 1.00 6.87 H new ATOM 0 HE2 LYS A 53 6.722 10.201 -2.266 1.00 7.73 H new ATOM 0 HE3 LYS A 53 8.355 10.798 -2.046 1.00 7.73 H new ATOM 0 HZ1 LYS A 53 6.099 12.300 -2.424 1.00 8.51 H new ATOM 0 HZ2 LYS A 53 7.703 12.854 -2.475 1.00 8.51 H new ATOM 0 HZ3 LYS A 53 6.914 12.404 -3.910 1.00 8.51 H new ATOM 799 N ALA A 54 8.082 11.142 -9.288 1.00 5.96 N ATOM 800 CA ALA A 54 8.317 11.417 -10.713 1.00 6.83 C ATOM 801 C ALA A 54 9.693 12.047 -10.976 1.00 8.11 C ATOM 802 O ALA A 54 10.011 13.079 -10.343 1.00 9.11 O ATOM 803 CB ALA A 54 7.166 12.283 -11.247 1.00 7.09 C ATOM 0 H ALA A 54 7.254 11.611 -8.920 1.00 5.96 H new ATOM 0 HA ALA A 54 8.333 10.471 -11.254 1.00 6.83 H new ATOM 0 HB1 ALA A 54 7.329 12.494 -12.304 1.00 7.09 H new ATOM 0 HB2 ALA A 54 6.223 11.750 -11.125 1.00 7.09 H new ATOM 0 HB3 ALA A 54 7.128 13.220 -10.692 1.00 7.09 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 -0.445 3.220 0.206 1.00 0.59 FE HETATM 811 FE2 SF4 A 101 1.115 4.294 -1.390 1.00 1.13 FE HETATM 812 FE3 SF4 A 101 1.126 1.847 -0.794 1.00 0.75 FE HETATM 813 FE4 SF4 A 101 -0.579 2.711 -2.301 1.00 0.93 FE HETATM 814 S1 SF4 A 101 1.549 2.636 -2.877 1.00 1.31 S HETATM 815 S2 SF4 A 101 -0.921 1.207 -0.646 1.00 0.67 S HETATM 816 S3 SF4 A 101 -1.013 4.733 -1.399 1.00 1.05 S HETATM 817 S4 SF4 A 101 1.680 3.460 0.653 1.00 0.73 S