USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 374 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 MET CE :methyl 160:sc= 0 (180deg=-0.329) USER MOD Single : A 1 MET N :NH3+ -149:sc= 0.357 (180deg=-0.381) USER MOD Single : A 2 LYS NZ :NH3+ -140:sc= 1.24 (180deg=1.1) USER MOD Single : A 3 LYS NZ :NH3+ -135:sc= -0.0702! (180deg=-4.12!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 7 THR OG1 : rot -120:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 165:sc= 1.02 USER MOD Single : A 14 ASN : amide:sc= -0.926 K(o=-0.93,f=-8.7!) USER MOD Single : A 22 ASN : amide:sc= -0.766 X(o=-0.77,f=-0.88) USER MOD Single : A 25 ASN : amide:sc= -0.0318 X(o=-0.032,f=0) USER MOD Single : A 28 THR OG1 : rot 98:sc= 1.28 USER MOD Single : A 31 LYS NZ :NH3+ -151:sc= 1.21 (180deg=1.1) USER MOD Single : A 46 LYS NZ :NH3+ -144:sc= 2.22 (180deg=2.04) USER MOD Single : A 48 GLN : amide:sc= -0.0737 X(o=-0.074,f=-0.074) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.773 3.564 11.893 1.00 0.00 N ATOM 2 CA MET A 1 -2.522 2.320 11.624 1.00 0.00 C ATOM 3 C MET A 1 -1.525 1.217 11.283 1.00 0.00 C ATOM 4 O MET A 1 -0.347 1.509 11.094 1.00 0.00 O ATOM 5 CB MET A 1 -3.539 2.565 10.489 1.00 0.00 C ATOM 6 CG MET A 1 -4.764 1.652 10.497 1.00 0.00 C ATOM 7 SD MET A 1 -4.648 0.224 9.389 1.00 0.00 S ATOM 8 CE MET A 1 -6.129 -0.680 9.879 1.00 0.00 C ATOM 0 H1 MET A 1 -2.289 4.136 12.592 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.831 3.328 12.266 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.670 4.105 11.011 1.00 0.00 H new ATOM 0 HA MET A 1 -3.089 2.006 12.501 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.878 3.599 10.545 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.027 2.449 9.534 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.927 1.294 11.514 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.640 2.239 10.221 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.409 -1.376 9.088 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.930 -1.234 10.796 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.945 0.023 10.049 1.00 0.00 H new ATOM 20 N LYS A 2 -1.976 -0.033 11.220 1.00 0.00 N ATOM 21 CA LYS A 2 -1.099 -1.129 10.862 1.00 0.00 C ATOM 22 C LYS A 2 -0.609 -1.008 9.426 1.00 0.00 C ATOM 23 O LYS A 2 -1.360 -0.665 8.516 1.00 0.00 O ATOM 24 CB LYS A 2 -1.809 -2.464 11.029 1.00 0.00 C ATOM 25 CG LYS A 2 -2.040 -2.809 12.504 1.00 0.00 C ATOM 26 CD LYS A 2 -1.347 -4.150 12.793 1.00 0.00 C ATOM 27 CE LYS A 2 -1.976 -4.919 13.949 1.00 0.00 C ATOM 28 NZ LYS A 2 -1.577 -4.364 15.256 1.00 0.00 N ATOM 0 H LYS A 2 -2.940 -0.305 11.412 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.241 -1.082 11.533 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.767 -2.433 10.509 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.217 -3.251 10.561 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.637 -2.026 13.146 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.107 -2.878 12.717 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.378 -4.768 11.895 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.296 -3.967 13.017 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.062 -4.889 13.857 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.680 -5.966 13.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.401 -5.141 15.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.710 -3.801 15.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.338 -3.758 15.623 1.00 0.00 H new ATOM 42 N LYS A 3 0.668 -1.319 9.242 1.00 0.00 N ATOM 43 CA LYS A 3 1.327 -1.381 7.958 1.00 0.00 C ATOM 44 C LYS A 3 0.877 -2.635 7.216 1.00 0.00 C ATOM 45 O LYS A 3 0.154 -3.455 7.780 1.00 0.00 O ATOM 46 CB LYS A 3 2.829 -1.335 8.229 1.00 0.00 C ATOM 47 CG LYS A 3 3.195 -0.035 8.954 1.00 0.00 C ATOM 48 CD LYS A 3 4.683 -0.026 9.323 1.00 0.00 C ATOM 49 CE LYS A 3 4.990 1.103 10.320 1.00 0.00 C ATOM 50 NZ LYS A 3 6.270 0.892 11.029 1.00 0.00 N ATOM 0 H LYS A 3 1.291 -1.542 10.018 1.00 0.00 H new ATOM 0 HA LYS A 3 1.067 -0.544 7.310 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.124 -2.193 8.834 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.378 -1.403 7.290 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.967 0.820 8.317 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.590 0.068 9.855 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.961 -0.986 9.757 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.285 0.103 8.423 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.024 2.054 9.789 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.181 1.172 11.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.141 1.084 12.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.580 -0.092 10.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.990 1.535 10.644 1.00 0.00 H new ATOM 64 N TYR A 4 1.306 -2.793 5.962 1.00 0.00 N ATOM 65 CA TYR A 4 1.010 -3.988 5.166 1.00 0.00 C ATOM 66 C TYR A 4 2.187 -4.365 4.250 1.00 0.00 C ATOM 67 O TYR A 4 2.686 -3.496 3.538 1.00 0.00 O ATOM 68 CB TYR A 4 -0.278 -3.826 4.326 1.00 0.00 C ATOM 69 CG TYR A 4 -1.599 -3.815 5.084 1.00 0.00 C ATOM 70 CD1 TYR A 4 -1.990 -2.708 5.861 1.00 0.00 C ATOM 71 CD2 TYR A 4 -2.452 -4.934 5.009 1.00 0.00 C ATOM 72 CE1 TYR A 4 -3.153 -2.771 6.648 1.00 0.00 C ATOM 73 CE2 TYR A 4 -3.615 -4.996 5.792 1.00 0.00 C ATOM 74 CZ TYR A 4 -3.943 -3.930 6.644 1.00 0.00 C ATOM 75 OH TYR A 4 -5.040 -4.004 7.450 1.00 0.00 O ATOM 0 H TYR A 4 1.867 -2.098 5.470 1.00 0.00 H new ATOM 0 HA TYR A 4 0.849 -4.796 5.880 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.202 -2.895 3.764 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.312 -4.636 3.597 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.394 -1.807 5.852 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.209 -5.750 4.344 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.439 -1.926 7.257 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.257 -5.863 5.739 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.478 -4.872 7.327 1.00 0.00 H new ATOM 85 N THR A 5 2.621 -5.635 4.234 1.00 0.00 N ATOM 86 CA THR A 5 3.655 -6.136 3.317 1.00 0.00 C ATOM 87 C THR A 5 3.064 -6.420 1.934 1.00 0.00 C ATOM 88 O THR A 5 1.933 -6.893 1.845 1.00 0.00 O ATOM 89 CB THR A 5 4.304 -7.418 3.870 1.00 0.00 C ATOM 90 OG1 THR A 5 4.576 -7.287 5.243 1.00 0.00 O ATOM 91 CG2 THR A 5 5.643 -7.741 3.198 1.00 0.00 C ATOM 0 H THR A 5 2.259 -6.350 4.865 1.00 0.00 H new ATOM 0 HA THR A 5 4.418 -5.363 3.226 1.00 0.00 H new ATOM 0 HB THR A 5 3.586 -8.213 3.671 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.986 -8.113 5.575 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.055 -8.655 3.627 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.489 -7.880 2.128 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.339 -6.918 3.360 1.00 0.00 H new ATOM 99 N CYS A 6 3.836 -6.155 0.873 1.00 0.00 N ATOM 100 CA CYS A 6 3.560 -6.581 -0.497 1.00 0.00 C ATOM 101 C CYS A 6 3.752 -8.105 -0.612 1.00 0.00 C ATOM 102 O CYS A 6 3.995 -8.778 0.387 1.00 0.00 O ATOM 103 CB CYS A 6 4.463 -5.788 -1.421 1.00 0.00 C ATOM 104 SG CYS A 6 3.944 -5.817 -3.168 1.00 0.00 S ATOM 0 H CYS A 6 4.700 -5.619 0.952 1.00 0.00 H new ATOM 0 HA CYS A 6 2.528 -6.383 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.497 -4.753 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.477 -6.181 -1.347 1.00 0.00 H new ATOM 109 N THR A 7 3.627 -8.661 -1.821 1.00 0.00 N ATOM 110 CA THR A 7 3.712 -10.097 -2.064 1.00 0.00 C ATOM 111 C THR A 7 5.188 -10.530 -2.163 1.00 0.00 C ATOM 112 O THR A 7 5.848 -10.720 -1.146 1.00 0.00 O ATOM 113 CB THR A 7 2.840 -10.440 -3.289 1.00 0.00 C ATOM 114 OG1 THR A 7 1.518 -9.997 -3.056 1.00 0.00 O ATOM 115 CG2 THR A 7 2.765 -11.941 -3.587 1.00 0.00 C ATOM 0 H THR A 7 3.462 -8.116 -2.667 1.00 0.00 H new ATOM 0 HA THR A 7 3.310 -10.675 -1.232 1.00 0.00 H new ATOM 0 HB THR A 7 3.307 -9.945 -4.141 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.906 -10.761 -3.092 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.135 -12.107 -4.461 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.767 -12.323 -3.783 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.340 -12.461 -2.729 1.00 0.00 H new ATOM 123 N VAL A 8 5.729 -10.697 -3.377 1.00 0.00 N ATOM 124 CA VAL A 8 7.107 -11.145 -3.591 1.00 0.00 C ATOM 125 C VAL A 8 8.075 -9.953 -3.594 1.00 0.00 C ATOM 126 O VAL A 8 9.231 -10.074 -3.205 1.00 0.00 O ATOM 127 CB VAL A 8 7.174 -11.986 -4.881 1.00 0.00 C ATOM 128 CG1 VAL A 8 6.887 -11.177 -6.155 1.00 0.00 C ATOM 129 CG2 VAL A 8 8.530 -12.691 -5.016 1.00 0.00 C ATOM 0 H VAL A 8 5.218 -10.523 -4.242 1.00 0.00 H new ATOM 0 HA VAL A 8 7.425 -11.783 -2.767 1.00 0.00 H new ATOM 0 HB VAL A 8 6.382 -12.729 -4.784 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.951 -11.832 -7.024 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.886 -10.749 -6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.620 -10.375 -6.250 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.546 -13.276 -5.936 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.326 -11.947 -5.046 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.683 -13.352 -4.163 1.00 0.00 H new ATOM 139 N CYS A 9 7.558 -8.808 -4.043 1.00 0.00 N ATOM 140 CA CYS A 9 8.165 -7.487 -4.089 1.00 0.00 C ATOM 141 C CYS A 9 8.998 -7.183 -2.836 1.00 0.00 C ATOM 142 O CYS A 9 10.179 -6.859 -2.935 1.00 0.00 O ATOM 143 CB CYS A 9 6.991 -6.560 -4.233 1.00 0.00 C ATOM 144 SG CYS A 9 7.377 -4.812 -4.377 1.00 0.00 S ATOM 0 H CYS A 9 6.610 -8.786 -4.419 1.00 0.00 H new ATOM 0 HA CYS A 9 8.878 -7.386 -4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.423 -6.860 -5.114 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.338 -6.697 -3.371 1.00 0.00 H new ATOM 149 N GLY A 10 8.380 -7.291 -1.655 1.00 0.00 N ATOM 150 CA GLY A 10 9.049 -7.089 -0.378 1.00 0.00 C ATOM 151 C GLY A 10 8.779 -5.714 0.235 1.00 0.00 C ATOM 152 O GLY A 10 9.049 -5.525 1.421 1.00 0.00 O ATOM 0 H GLY A 10 7.391 -7.524 -1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.725 -7.861 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.123 -7.214 -0.515 1.00 0.00 H new ATOM 156 N TYR A 11 8.255 -4.746 -0.530 1.00 0.00 N ATOM 157 CA TYR A 11 7.920 -3.443 0.036 1.00 0.00 C ATOM 158 C TYR A 11 6.839 -3.559 1.117 1.00 0.00 C ATOM 159 O TYR A 11 6.094 -4.538 1.178 1.00 0.00 O ATOM 160 CB TYR A 11 7.513 -2.438 -1.059 1.00 0.00 C ATOM 161 CG TYR A 11 8.678 -1.763 -1.760 1.00 0.00 C ATOM 162 CD1 TYR A 11 9.612 -1.017 -1.014 1.00 0.00 C ATOM 163 CD2 TYR A 11 8.800 -1.816 -3.161 1.00 0.00 C ATOM 164 CE1 TYR A 11 10.718 -0.429 -1.650 1.00 0.00 C ATOM 165 CE2 TYR A 11 9.925 -1.260 -3.793 1.00 0.00 C ATOM 166 CZ TYR A 11 10.890 -0.577 -3.035 1.00 0.00 C ATOM 167 OH TYR A 11 11.984 -0.036 -3.642 1.00 0.00 O ATOM 0 H TYR A 11 8.058 -4.843 -1.526 1.00 0.00 H new ATOM 0 HA TYR A 11 8.820 -3.058 0.515 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.909 -2.956 -1.803 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.880 -1.671 -0.613 1.00 0.00 H new ATOM 0 HD1 TYR A 11 9.477 -0.897 0.051 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.027 -2.285 -3.752 1.00 0.00 H new ATOM 0 HE1 TYR A 11 11.435 0.136 -1.074 1.00 0.00 H new ATOM 0 HE2 TYR A 11 10.048 -1.358 -4.862 1.00 0.00 H new ATOM 0 HH TYR A 11 11.954 -0.229 -4.602 1.00 0.00 H new ATOM 177 N ILE A 12 6.769 -2.538 1.976 1.00 0.00 N ATOM 178 CA ILE A 12 5.766 -2.386 3.019 1.00 0.00 C ATOM 179 C ILE A 12 5.077 -1.044 2.793 1.00 0.00 C ATOM 180 O ILE A 12 5.747 -0.015 2.745 1.00 0.00 O ATOM 181 CB ILE A 12 6.420 -2.495 4.414 1.00 0.00 C ATOM 182 CG1 ILE A 12 6.635 -3.990 4.719 1.00 0.00 C ATOM 183 CG2 ILE A 12 5.560 -1.837 5.510 1.00 0.00 C ATOM 184 CD1 ILE A 12 7.519 -4.262 5.940 1.00 0.00 C ATOM 0 H ILE A 12 7.438 -1.768 1.958 1.00 0.00 H new ATOM 0 HA ILE A 12 5.021 -3.180 2.976 1.00 0.00 H new ATOM 0 HB ILE A 12 7.371 -1.962 4.407 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.664 -4.460 4.876 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.083 -4.466 3.847 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.059 -1.938 6.474 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.424 -0.780 5.281 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.587 -2.327 5.552 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.619 -5.338 6.084 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.504 -3.824 5.781 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.063 -3.818 6.825 1.00 0.00 H new ATOM 196 N TYR A 13 3.749 -1.058 2.675 1.00 0.00 N ATOM 197 CA TYR A 13 2.942 0.147 2.714 1.00 0.00 C ATOM 198 C TYR A 13 2.799 0.573 4.176 1.00 0.00 C ATOM 199 O TYR A 13 2.520 -0.270 5.035 1.00 0.00 O ATOM 200 CB TYR A 13 1.570 -0.127 2.085 1.00 0.00 C ATOM 201 CG TYR A 13 0.601 1.022 2.287 1.00 0.00 C ATOM 202 CD1 TYR A 13 0.657 2.144 1.448 1.00 0.00 C ATOM 203 CD2 TYR A 13 -0.231 1.038 3.415 1.00 0.00 C ATOM 204 CE1 TYR A 13 -0.045 3.313 1.790 1.00 0.00 C ATOM 205 CE2 TYR A 13 -0.989 2.186 3.725 1.00 0.00 C ATOM 206 CZ TYR A 13 -0.882 3.339 2.918 1.00 0.00 C ATOM 207 OH TYR A 13 -1.710 4.416 3.099 1.00 0.00 O ATOM 0 H TYR A 13 3.207 -1.913 2.549 1.00 0.00 H new ATOM 0 HA TYR A 13 3.415 0.948 2.145 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.693 -0.311 1.018 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.149 -1.034 2.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.239 2.110 0.539 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.292 0.167 4.050 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.060 4.198 1.181 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.650 2.183 4.579 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.389 4.197 3.770 1.00 0.00 H new ATOM 217 N ASN A 14 2.964 1.873 4.450 1.00 0.00 N ATOM 218 CA ASN A 14 2.780 2.463 5.771 1.00 0.00 C ATOM 219 C ASN A 14 1.652 3.490 5.730 1.00 0.00 C ATOM 220 O ASN A 14 1.790 4.497 5.046 1.00 0.00 O ATOM 221 CB ASN A 14 4.084 3.107 6.257 1.00 0.00 C ATOM 222 CG ASN A 14 3.955 3.668 7.673 1.00 0.00 C ATOM 223 OD1 ASN A 14 2.909 3.582 8.310 1.00 0.00 O ATOM 224 ND2 ASN A 14 5.028 4.214 8.213 1.00 0.00 N ATOM 0 H ASN A 14 3.235 2.554 3.741 1.00 0.00 H new ATOM 0 HA ASN A 14 2.509 1.676 6.475 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.884 2.367 6.232 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.369 3.908 5.575 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.993 4.570 9.168 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.892 4.280 7.675 1.00 0.00 H new ATOM 231 N PRO A 15 0.545 3.289 6.460 1.00 0.00 N ATOM 232 CA PRO A 15 -0.569 4.218 6.436 1.00 0.00 C ATOM 233 C PRO A 15 -0.189 5.560 6.998 1.00 0.00 C ATOM 234 O PRO A 15 -0.572 6.583 6.444 1.00 0.00 O ATOM 235 CB PRO A 15 -1.701 3.607 7.264 1.00 0.00 C ATOM 236 CG PRO A 15 -1.018 2.502 8.058 1.00 0.00 C ATOM 237 CD PRO A 15 0.301 2.191 7.373 1.00 0.00 C ATOM 0 HA PRO A 15 -0.880 4.381 5.404 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.160 4.346 7.921 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.493 3.211 6.628 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.849 2.819 9.087 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.648 1.613 8.097 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.107 2.102 8.101 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.249 1.243 6.838 1.00 0.00 H new ATOM 245 N GLU A 16 0.552 5.562 8.098 1.00 0.00 N ATOM 246 CA GLU A 16 0.882 6.781 8.802 1.00 0.00 C ATOM 247 C GLU A 16 1.702 7.720 7.912 1.00 0.00 C ATOM 248 O GLU A 16 1.592 8.940 8.023 1.00 0.00 O ATOM 249 CB GLU A 16 1.570 6.391 10.103 1.00 0.00 C ATOM 250 CG GLU A 16 0.614 5.481 10.905 1.00 0.00 C ATOM 251 CD GLU A 16 0.949 5.328 12.384 1.00 0.00 C ATOM 252 OE1 GLU A 16 1.715 6.162 12.908 1.00 0.00 O ATOM 253 OE2 GLU A 16 0.357 4.388 12.967 1.00 0.00 O ATOM 0 H GLU A 16 0.937 4.718 8.522 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.011 7.353 9.053 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.505 5.870 9.896 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.821 7.280 10.681 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.398 5.878 10.818 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.610 4.492 10.446 1.00 0.00 H new ATOM 260 N ASP A 17 2.456 7.128 6.983 1.00 0.00 N ATOM 261 CA ASP A 17 3.221 7.850 5.971 1.00 0.00 C ATOM 262 C ASP A 17 2.377 8.054 4.708 1.00 0.00 C ATOM 263 O ASP A 17 2.543 9.037 3.988 1.00 0.00 O ATOM 264 CB ASP A 17 4.479 7.057 5.610 1.00 0.00 C ATOM 265 CG ASP A 17 5.519 6.929 6.718 1.00 0.00 C ATOM 266 OD1 ASP A 17 5.554 7.812 7.601 1.00 0.00 O ATOM 267 OD2 ASP A 17 6.263 5.922 6.669 1.00 0.00 O ATOM 0 H ASP A 17 2.552 6.115 6.914 1.00 0.00 H new ATOM 0 HA ASP A 17 3.500 8.823 6.376 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.179 6.056 5.301 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.949 7.530 4.748 1.00 0.00 H new ATOM 272 N GLY A 18 1.481 7.109 4.422 1.00 0.00 N ATOM 273 CA GLY A 18 0.824 6.970 3.141 1.00 0.00 C ATOM 274 C GLY A 18 1.837 6.665 2.036 1.00 0.00 C ATOM 275 O GLY A 18 2.968 6.263 2.303 1.00 0.00 O ATOM 0 H GLY A 18 1.191 6.404 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.085 6.171 3.192 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.286 7.887 2.903 1.00 0.00 H new ATOM 279 N ASP A 19 1.415 6.882 0.790 1.00 0.00 N ATOM 280 CA ASP A 19 2.237 6.828 -0.412 1.00 0.00 C ATOM 281 C ASP A 19 1.832 8.016 -1.303 1.00 0.00 C ATOM 282 O ASP A 19 1.314 7.833 -2.413 1.00 0.00 O ATOM 283 CB ASP A 19 2.067 5.449 -1.090 1.00 0.00 C ATOM 284 CG ASP A 19 3.280 4.552 -0.886 1.00 0.00 C ATOM 285 OD1 ASP A 19 4.364 4.965 -1.353 1.00 0.00 O ATOM 286 OD2 ASP A 19 3.095 3.455 -0.319 1.00 0.00 O ATOM 0 H ASP A 19 0.442 7.111 0.585 1.00 0.00 H new ATOM 0 HA ASP A 19 3.301 6.922 -0.193 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.182 4.956 -0.689 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.897 5.590 -2.157 1.00 0.00 H new ATOM 291 N PRO A 20 2.016 9.261 -0.828 1.00 0.00 N ATOM 292 CA PRO A 20 1.491 10.443 -1.494 1.00 0.00 C ATOM 293 C PRO A 20 2.089 10.605 -2.885 1.00 0.00 C ATOM 294 O PRO A 20 1.393 11.041 -3.800 1.00 0.00 O ATOM 295 CB PRO A 20 1.804 11.633 -0.585 1.00 0.00 C ATOM 296 CG PRO A 20 2.945 11.132 0.299 1.00 0.00 C ATOM 297 CD PRO A 20 2.682 9.631 0.412 1.00 0.00 C ATOM 0 HA PRO A 20 0.415 10.362 -1.650 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.101 12.509 -1.162 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.936 11.921 0.008 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.918 11.336 -0.149 1.00 0.00 H new ATOM 0 HG3 PRO A 20 2.936 11.615 1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.612 9.078 0.539 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.057 9.406 1.276 1.00 0.00 H new ATOM 305 N ASP A 21 3.351 10.203 -3.061 1.00 0.00 N ATOM 306 CA ASP A 21 4.065 10.257 -4.320 1.00 0.00 C ATOM 307 C ASP A 21 3.312 9.484 -5.403 1.00 0.00 C ATOM 308 O ASP A 21 3.411 9.793 -6.587 1.00 0.00 O ATOM 309 CB ASP A 21 5.457 9.656 -4.087 1.00 0.00 C ATOM 310 CG ASP A 21 6.227 10.419 -3.020 1.00 0.00 C ATOM 311 OD1 ASP A 21 5.809 10.287 -1.847 1.00 0.00 O ATOM 312 OD2 ASP A 21 7.187 11.127 -3.395 1.00 0.00 O ATOM 0 H ASP A 21 3.913 9.820 -2.301 1.00 0.00 H new ATOM 0 HA ASP A 21 4.151 11.287 -4.665 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.358 8.613 -3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.020 9.668 -5.021 1.00 0.00 H new ATOM 317 N ASN A 22 2.565 8.462 -4.976 1.00 0.00 N ATOM 318 CA ASN A 22 1.838 7.532 -5.825 1.00 0.00 C ATOM 319 C ASN A 22 0.354 7.877 -5.854 1.00 0.00 C ATOM 320 O ASN A 22 -0.331 7.576 -6.828 1.00 0.00 O ATOM 321 CB ASN A 22 2.066 6.109 -5.315 1.00 0.00 C ATOM 322 CG ASN A 22 3.545 5.828 -5.092 1.00 0.00 C ATOM 323 OD1 ASN A 22 4.240 5.363 -5.988 1.00 0.00 O ATOM 324 ND2 ASN A 22 4.029 6.114 -3.887 1.00 0.00 N ATOM 0 H ASN A 22 2.450 8.257 -3.984 1.00 0.00 H new ATOM 0 HA ASN A 22 2.208 7.606 -6.848 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.522 5.964 -4.382 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.663 5.395 -6.033 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.014 5.947 -3.680 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.415 6.500 -3.169 1.00 0.00 H new ATOM 331 N GLY A 23 -0.132 8.516 -4.788 1.00 0.00 N ATOM 332 CA GLY A 23 -1.452 9.128 -4.733 1.00 0.00 C ATOM 333 C GLY A 23 -2.201 8.864 -3.424 1.00 0.00 C ATOM 334 O GLY A 23 -3.372 9.219 -3.310 1.00 0.00 O ATOM 0 H GLY A 23 0.397 8.622 -3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.349 10.204 -4.871 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.050 8.755 -5.565 1.00 0.00 H new ATOM 338 N VAL A 24 -1.555 8.246 -2.431 1.00 0.00 N ATOM 339 CA VAL A 24 -2.190 7.833 -1.186 1.00 0.00 C ATOM 340 C VAL A 24 -1.714 8.757 -0.070 1.00 0.00 C ATOM 341 O VAL A 24 -0.553 8.717 0.322 1.00 0.00 O ATOM 342 CB VAL A 24 -1.831 6.368 -0.931 1.00 0.00 C ATOM 343 CG1 VAL A 24 -2.285 5.882 0.443 1.00 0.00 C ATOM 344 CG2 VAL A 24 -2.481 5.479 -1.996 1.00 0.00 C ATOM 0 H VAL A 24 -0.562 8.017 -2.475 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.276 7.909 -1.235 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.744 6.301 -0.974 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.004 4.836 0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.808 6.483 1.217 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.368 5.980 0.524 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.221 4.437 -1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.564 5.596 -1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.121 5.771 -2.983 1.00 0.00 H new ATOM 354 N ASN A 25 -2.594 9.613 0.438 1.00 0.00 N ATOM 355 CA ASN A 25 -2.229 10.591 1.457 1.00 0.00 C ATOM 356 C ASN A 25 -1.816 9.900 2.762 1.00 0.00 C ATOM 357 O ASN A 25 -2.241 8.772 3.016 1.00 0.00 O ATOM 358 CB ASN A 25 -3.411 11.542 1.691 1.00 0.00 C ATOM 359 CG ASN A 25 -3.439 12.676 0.673 1.00 0.00 C ATOM 360 OD1 ASN A 25 -3.281 13.839 1.030 1.00 0.00 O ATOM 361 ND2 ASN A 25 -3.624 12.359 -0.605 1.00 0.00 N ATOM 0 H ASN A 25 -3.574 9.649 0.158 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.370 11.165 1.108 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.344 10.982 1.636 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.348 11.958 2.696 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.637 13.091 -1.315 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.753 11.384 -0.875 1.00 0.00 H new ATOM 368 N PRO A 26 -1.011 10.552 3.615 1.00 0.00 N ATOM 369 CA PRO A 26 -0.725 10.029 4.936 1.00 0.00 C ATOM 370 C PRO A 26 -2.006 9.862 5.748 1.00 0.00 C ATOM 371 O PRO A 26 -2.970 10.609 5.588 1.00 0.00 O ATOM 372 CB PRO A 26 0.253 10.994 5.602 1.00 0.00 C ATOM 373 CG PRO A 26 0.190 12.264 4.754 1.00 0.00 C ATOM 374 CD PRO A 26 -0.339 11.818 3.389 1.00 0.00 C ATOM 0 HA PRO A 26 -0.280 9.036 4.872 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.031 11.194 6.635 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.262 10.582 5.623 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.468 13.006 5.207 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.174 12.724 4.662 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.026 12.557 2.977 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.475 11.705 2.673 1.00 0.00 H new ATOM 382 N GLY A 27 -1.999 8.850 6.609 1.00 0.00 N ATOM 383 CA GLY A 27 -3.122 8.462 7.435 1.00 0.00 C ATOM 384 C GLY A 27 -4.193 7.711 6.655 1.00 0.00 C ATOM 385 O GLY A 27 -5.292 7.548 7.180 1.00 0.00 O ATOM 0 H GLY A 27 -1.179 8.260 6.751 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.767 7.835 8.253 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.562 9.352 7.884 1.00 0.00 H new ATOM 389 N THR A 28 -3.910 7.217 5.441 1.00 0.00 N ATOM 390 CA THR A 28 -4.905 6.468 4.713 1.00 0.00 C ATOM 391 C THR A 28 -4.800 5.020 5.153 1.00 0.00 C ATOM 392 O THR A 28 -3.802 4.350 4.882 1.00 0.00 O ATOM 393 CB THR A 28 -4.678 6.627 3.211 1.00 0.00 C ATOM 394 OG1 THR A 28 -4.798 7.980 2.834 1.00 0.00 O ATOM 395 CG2 THR A 28 -5.739 5.856 2.447 1.00 0.00 C ATOM 0 H THR A 28 -3.016 7.327 4.963 1.00 0.00 H new ATOM 0 HA THR A 28 -5.910 6.835 4.922 1.00 0.00 H new ATOM 0 HB THR A 28 -3.679 6.255 2.983 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.907 8.385 2.781 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.573 5.972 1.376 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.682 4.800 2.710 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.725 6.241 2.705 1.00 0.00 H new ATOM 403 N ASP A 29 -5.851 4.551 5.819 1.00 0.00 N ATOM 404 CA ASP A 29 -6.055 3.147 6.098 1.00 0.00 C ATOM 405 C ASP A 29 -5.968 2.388 4.790 1.00 0.00 C ATOM 406 O ASP A 29 -6.588 2.774 3.799 1.00 0.00 O ATOM 407 CB ASP A 29 -7.436 2.944 6.706 1.00 0.00 C ATOM 408 CG ASP A 29 -7.650 1.547 7.264 1.00 0.00 C ATOM 409 OD1 ASP A 29 -7.298 0.580 6.555 1.00 0.00 O ATOM 410 OD2 ASP A 29 -8.248 1.458 8.360 1.00 0.00 O ATOM 0 H ASP A 29 -6.592 5.151 6.182 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.300 2.788 6.798 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.585 3.672 7.503 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.192 3.144 5.947 1.00 0.00 H new ATOM 415 N PHE A 30 -5.217 1.295 4.801 1.00 0.00 N ATOM 416 CA PHE A 30 -5.126 0.382 3.685 1.00 0.00 C ATOM 417 C PHE A 30 -6.482 0.047 3.076 1.00 0.00 C ATOM 418 O PHE A 30 -6.565 -0.184 1.868 1.00 0.00 O ATOM 419 CB PHE A 30 -4.441 -0.897 4.158 1.00 0.00 C ATOM 420 CG PHE A 30 -3.707 -1.596 3.045 1.00 0.00 C ATOM 421 CD1 PHE A 30 -2.624 -0.927 2.464 1.00 0.00 C ATOM 422 CD2 PHE A 30 -4.163 -2.806 2.496 1.00 0.00 C ATOM 423 CE1 PHE A 30 -1.945 -1.471 1.374 1.00 0.00 C ATOM 424 CE2 PHE A 30 -3.499 -3.348 1.384 1.00 0.00 C ATOM 425 CZ PHE A 30 -2.376 -2.690 0.848 1.00 0.00 C ATOM 0 H PHE A 30 -4.648 1.019 5.601 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.547 0.871 2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.741 -0.657 4.958 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.186 -1.572 4.579 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.309 0.025 2.866 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.015 -3.314 2.924 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.098 -0.957 0.943 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.849 -4.268 0.941 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.842 -3.133 0.021 1.00 0.00 H new ATOM 435 N LYS A 31 -7.558 0.016 3.867 1.00 0.00 N ATOM 436 CA LYS A 31 -8.846 -0.295 3.270 1.00 0.00 C ATOM 437 C LYS A 31 -9.290 0.849 2.352 1.00 0.00 C ATOM 438 O LYS A 31 -9.680 0.604 1.212 1.00 0.00 O ATOM 439 CB LYS A 31 -9.857 -0.685 4.342 1.00 0.00 C ATOM 440 CG LYS A 31 -10.231 0.527 5.182 1.00 0.00 C ATOM 441 CD LYS A 31 -10.829 0.075 6.511 1.00 0.00 C ATOM 442 CE LYS A 31 -11.263 1.295 7.338 1.00 0.00 C ATOM 443 NZ LYS A 31 -10.828 1.195 8.741 1.00 0.00 N ATOM 0 H LYS A 31 -7.562 0.193 4.871 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.763 -1.172 2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.750 -1.102 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.438 -1.463 4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.349 1.142 5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.948 1.146 4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.685 -0.575 6.331 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.097 -0.510 7.068 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.848 2.200 6.894 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.348 1.390 7.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.496 1.710 9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.801 0.195 9.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.879 1.609 8.841 1.00 0.00 H new ATOM 457 N ASP A 32 -9.159 2.090 2.835 1.00 0.00 N ATOM 458 CA ASP A 32 -9.600 3.307 2.172 1.00 0.00 C ATOM 459 C ASP A 32 -8.779 3.580 0.916 1.00 0.00 C ATOM 460 O ASP A 32 -9.217 4.344 0.058 1.00 0.00 O ATOM 461 CB ASP A 32 -9.500 4.503 3.133 1.00 0.00 C ATOM 462 CG ASP A 32 -10.568 4.486 4.216 1.00 0.00 C ATOM 463 OD1 ASP A 32 -10.508 3.564 5.054 1.00 0.00 O ATOM 464 OD2 ASP A 32 -11.423 5.396 4.198 1.00 0.00 O ATOM 0 H ASP A 32 -8.723 2.273 3.739 1.00 0.00 H new ATOM 0 HA ASP A 32 -10.640 3.169 1.877 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.516 4.505 3.601 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.583 5.428 2.563 1.00 0.00 H new ATOM 469 N ILE A 33 -7.585 2.984 0.790 1.00 0.00 N ATOM 470 CA ILE A 33 -6.786 3.125 -0.403 1.00 0.00 C ATOM 471 C ILE A 33 -7.636 2.744 -1.616 1.00 0.00 C ATOM 472 O ILE A 33 -8.254 1.675 -1.592 1.00 0.00 O ATOM 473 CB ILE A 33 -5.573 2.214 -0.285 1.00 0.00 C ATOM 474 CG1 ILE A 33 -4.710 2.672 0.886 1.00 0.00 C ATOM 475 CG2 ILE A 33 -4.714 2.199 -1.523 1.00 0.00 C ATOM 476 CD1 ILE A 33 -3.345 1.998 0.928 1.00 0.00 C ATOM 0 H ILE A 33 -7.163 2.400 1.512 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.446 4.154 -0.524 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.957 1.205 -0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.573 3.752 0.827 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.237 2.468 1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.867 1.530 -1.370 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.304 1.851 -2.371 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.349 3.206 -1.725 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.782 2.369 1.785 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.474 0.919 1.018 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.800 2.223 0.011 1.00 0.00 H new ATOM 488 N PRO A 34 -7.648 3.574 -2.665 1.00 0.00 N ATOM 489 CA PRO A 34 -8.445 3.320 -3.845 1.00 0.00 C ATOM 490 C PRO A 34 -7.986 2.020 -4.498 1.00 0.00 C ATOM 491 O PRO A 34 -6.789 1.753 -4.577 1.00 0.00 O ATOM 492 CB PRO A 34 -8.220 4.508 -4.779 1.00 0.00 C ATOM 493 CG PRO A 34 -7.123 5.373 -4.151 1.00 0.00 C ATOM 494 CD PRO A 34 -6.733 4.683 -2.845 1.00 0.00 C ATOM 0 HA PRO A 34 -9.504 3.213 -3.608 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.922 4.167 -5.770 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.139 5.081 -4.902 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.265 5.458 -4.818 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.484 6.385 -3.964 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.703 4.330 -2.887 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.798 5.377 -2.007 1.00 0.00 H new ATOM 502 N ASP A 35 -8.923 1.213 -4.994 1.00 0.00 N ATOM 503 CA ASP A 35 -8.583 -0.050 -5.637 1.00 0.00 C ATOM 504 C ASP A 35 -7.832 0.165 -6.958 1.00 0.00 C ATOM 505 O ASP A 35 -7.216 -0.766 -7.472 1.00 0.00 O ATOM 506 CB ASP A 35 -9.841 -0.920 -5.787 1.00 0.00 C ATOM 507 CG ASP A 35 -9.676 -2.257 -5.075 1.00 0.00 C ATOM 508 OD1 ASP A 35 -9.398 -2.219 -3.855 1.00 0.00 O ATOM 509 OD2 ASP A 35 -9.836 -3.289 -5.759 1.00 0.00 O ATOM 0 H ASP A 35 -9.923 1.414 -4.962 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.888 -0.594 -4.998 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.702 -0.392 -5.378 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.044 -1.091 -6.844 1.00 0.00 H new ATOM 514 N ASP A 36 -7.846 1.394 -7.491 1.00 0.00 N ATOM 515 CA ASP A 36 -7.038 1.781 -8.633 1.00 0.00 C ATOM 516 C ASP A 36 -5.565 1.982 -8.259 1.00 0.00 C ATOM 517 O ASP A 36 -4.709 2.004 -9.145 1.00 0.00 O ATOM 518 CB ASP A 36 -7.641 3.026 -9.296 1.00 0.00 C ATOM 519 CG ASP A 36 -7.616 4.262 -8.409 1.00 0.00 C ATOM 520 OD1 ASP A 36 -6.506 4.766 -8.143 1.00 0.00 O ATOM 521 OD2 ASP A 36 -8.722 4.665 -7.989 1.00 0.00 O ATOM 0 H ASP A 36 -8.429 2.149 -7.130 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.051 0.965 -9.355 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.095 3.238 -10.215 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.672 2.813 -9.579 1.00 0.00 H new ATOM 526 N TRP A 37 -5.244 2.094 -6.964 1.00 0.00 N ATOM 527 CA TRP A 37 -3.867 2.218 -6.531 1.00 0.00 C ATOM 528 C TRP A 37 -3.171 0.864 -6.670 1.00 0.00 C ATOM 529 O TRP A 37 -3.797 -0.191 -6.576 1.00 0.00 O ATOM 530 CB TRP A 37 -3.815 2.729 -5.090 1.00 0.00 C ATOM 531 CG TRP A 37 -2.442 2.844 -4.503 1.00 0.00 C ATOM 532 CD1 TRP A 37 -1.563 3.855 -4.680 1.00 0.00 C ATOM 533 CD2 TRP A 37 -1.756 1.864 -3.676 1.00 0.00 C ATOM 534 NE1 TRP A 37 -0.405 3.584 -3.973 1.00 0.00 N ATOM 535 CE2 TRP A 37 -0.466 2.361 -3.338 1.00 0.00 C ATOM 536 CE3 TRP A 37 -2.108 0.593 -3.189 1.00 0.00 C ATOM 537 CZ2 TRP A 37 0.426 1.635 -2.532 1.00 0.00 C ATOM 538 CZ3 TRP A 37 -1.220 -0.155 -2.392 1.00 0.00 C ATOM 539 CH2 TRP A 37 0.044 0.366 -2.062 1.00 0.00 C ATOM 0 H TRP A 37 -5.927 2.100 -6.206 1.00 0.00 H new ATOM 0 HA TRP A 37 -3.344 2.941 -7.157 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.292 3.708 -5.051 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.406 2.061 -4.463 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -1.737 4.736 -5.279 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.397 4.213 -3.927 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.077 0.183 -3.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.392 2.046 -2.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.510 -1.131 -2.033 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.721 -0.209 -1.448 1.00 0.00 H new ATOM 550 N VAL A 38 -1.858 0.909 -6.883 1.00 0.00 N ATOM 551 CA VAL A 38 -1.010 -0.251 -7.099 1.00 0.00 C ATOM 552 C VAL A 38 0.317 -0.002 -6.374 1.00 0.00 C ATOM 553 O VAL A 38 0.594 1.130 -5.977 1.00 0.00 O ATOM 554 CB VAL A 38 -0.869 -0.476 -8.618 1.00 0.00 C ATOM 555 CG1 VAL A 38 -0.107 0.660 -9.314 1.00 0.00 C ATOM 556 CG2 VAL A 38 -0.226 -1.822 -8.974 1.00 0.00 C ATOM 0 H VAL A 38 -1.341 1.788 -6.910 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.431 -1.169 -6.690 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.893 -0.486 -8.990 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.037 0.451 -10.381 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.638 1.600 -9.163 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.895 0.737 -8.893 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.156 -1.917 -10.058 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.773 -1.874 -8.540 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.837 -2.633 -8.577 1.00 0.00 H new ATOM 566 N CYS A 39 1.109 -1.060 -6.180 1.00 0.00 N ATOM 567 CA CYS A 39 2.434 -0.997 -5.574 1.00 0.00 C ATOM 568 C CYS A 39 3.265 0.119 -6.233 1.00 0.00 C ATOM 569 O CYS A 39 3.193 0.275 -7.453 1.00 0.00 O ATOM 570 CB CYS A 39 3.089 -2.345 -5.752 1.00 0.00 C ATOM 571 SG CYS A 39 4.371 -2.645 -4.512 1.00 0.00 S ATOM 0 H CYS A 39 0.836 -2.006 -6.448 1.00 0.00 H new ATOM 0 HA CYS A 39 2.362 -0.763 -4.512 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.332 -3.127 -5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.527 -2.406 -6.748 1.00 0.00 H new ATOM 576 N PRO A 40 4.042 0.914 -5.478 1.00 0.00 N ATOM 577 CA PRO A 40 4.737 2.069 -6.025 1.00 0.00 C ATOM 578 C PRO A 40 5.717 1.700 -7.143 1.00 0.00 C ATOM 579 O PRO A 40 5.878 2.468 -8.091 1.00 0.00 O ATOM 580 CB PRO A 40 5.439 2.727 -4.830 1.00 0.00 C ATOM 581 CG PRO A 40 5.588 1.596 -3.819 1.00 0.00 C ATOM 582 CD PRO A 40 4.292 0.822 -4.046 1.00 0.00 C ATOM 0 HA PRO A 40 4.037 2.753 -6.505 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.408 3.139 -5.114 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.850 3.549 -4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.471 0.986 -4.011 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.673 1.966 -2.797 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.392 -0.216 -3.729 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.470 1.252 -3.474 1.00 0.00 H new ATOM 590 N LEU A 41 6.400 0.556 -7.029 1.00 0.00 N ATOM 591 CA LEU A 41 7.436 0.142 -7.974 1.00 0.00 C ATOM 592 C LEU A 41 7.284 -1.347 -8.303 1.00 0.00 C ATOM 593 O LEU A 41 8.274 -2.072 -8.374 1.00 0.00 O ATOM 594 CB LEU A 41 8.832 0.449 -7.389 1.00 0.00 C ATOM 595 CG LEU A 41 9.056 1.915 -6.974 1.00 0.00 C ATOM 596 CD1 LEU A 41 10.352 2.040 -6.163 1.00 0.00 C ATOM 597 CD2 LEU A 41 9.132 2.868 -8.175 1.00 0.00 C ATOM 0 H LEU A 41 6.247 -0.111 -6.273 1.00 0.00 H new ATOM 0 HA LEU A 41 7.326 0.703 -8.902 1.00 0.00 H new ATOM 0 HB2 LEU A 41 8.993 -0.188 -6.519 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.586 0.177 -8.127 1.00 0.00 H new ATOM 0 HG LEU A 41 8.194 2.202 -6.372 1.00 0.00 H new ATOM 0 HD11 LEU A 41 10.502 3.080 -5.874 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.282 1.421 -5.268 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.194 1.707 -6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 41 9.291 3.887 -7.822 1.00 0.00 H new ATOM 0 HD22 LEU A 41 9.960 2.575 -8.820 1.00 0.00 H new ATOM 0 HD23 LEU A 41 8.199 2.820 -8.737 1.00 0.00 H new ATOM 609 N CYS A 42 6.046 -1.807 -8.505 1.00 0.00 N ATOM 610 CA CYS A 42 5.705 -3.207 -8.719 1.00 0.00 C ATOM 611 C CYS A 42 4.278 -3.214 -9.281 1.00 0.00 C ATOM 612 O CYS A 42 3.673 -2.150 -9.412 1.00 0.00 O ATOM 613 CB CYS A 42 5.954 -3.973 -7.428 1.00 0.00 C ATOM 614 SG CYS A 42 4.839 -5.354 -7.025 1.00 0.00 S ATOM 0 H CYS A 42 5.232 -1.193 -8.524 1.00 0.00 H new ATOM 0 HA CYS A 42 6.322 -3.732 -9.448 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.971 -4.364 -7.463 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.914 -3.261 -6.604 1.00 0.00 H new ATOM 619 N GLY A 43 3.769 -4.377 -9.687 1.00 0.00 N ATOM 620 CA GLY A 43 2.484 -4.521 -10.351 1.00 0.00 C ATOM 621 C GLY A 43 1.690 -5.662 -9.727 1.00 0.00 C ATOM 622 O GLY A 43 1.453 -6.674 -10.383 1.00 0.00 O ATOM 0 H GLY A 43 4.255 -5.264 -9.558 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.920 -3.591 -10.272 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.636 -4.713 -11.413 1.00 0.00 H new ATOM 626 N VAL A 44 1.260 -5.489 -8.474 1.00 0.00 N ATOM 627 CA VAL A 44 0.357 -6.407 -7.794 1.00 0.00 C ATOM 628 C VAL A 44 -0.803 -5.599 -7.209 1.00 0.00 C ATOM 629 O VAL A 44 -0.607 -4.472 -6.750 1.00 0.00 O ATOM 630 CB VAL A 44 1.123 -7.236 -6.748 1.00 0.00 C ATOM 631 CG1 VAL A 44 1.524 -6.420 -5.517 1.00 0.00 C ATOM 632 CG2 VAL A 44 0.309 -8.452 -6.288 1.00 0.00 C ATOM 0 H VAL A 44 1.537 -4.693 -7.899 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.064 -7.132 -8.490 1.00 0.00 H new ATOM 0 HB VAL A 44 2.031 -7.567 -7.251 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.061 -7.059 -4.816 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.168 -5.595 -5.821 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.630 -6.024 -5.036 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.881 -9.014 -5.550 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.627 -8.116 -5.843 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.094 -9.091 -7.144 1.00 0.00 H new ATOM 642 N GLY A 45 -2.015 -6.158 -7.271 1.00 0.00 N ATOM 643 CA GLY A 45 -3.213 -5.507 -6.769 1.00 0.00 C ATOM 644 C GLY A 45 -3.109 -5.273 -5.263 1.00 0.00 C ATOM 645 O GLY A 45 -2.493 -6.066 -4.552 1.00 0.00 O ATOM 0 H GLY A 45 -2.186 -7.079 -7.674 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.358 -4.556 -7.281 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.086 -6.122 -6.987 1.00 0.00 H new ATOM 649 N LYS A 46 -3.717 -4.190 -4.769 1.00 0.00 N ATOM 650 CA LYS A 46 -3.669 -3.870 -3.351 1.00 0.00 C ATOM 651 C LYS A 46 -4.287 -4.987 -2.500 1.00 0.00 C ATOM 652 O LYS A 46 -3.776 -5.314 -1.426 1.00 0.00 O ATOM 653 CB LYS A 46 -4.270 -2.485 -3.082 1.00 0.00 C ATOM 654 CG LYS A 46 -5.777 -2.359 -3.342 1.00 0.00 C ATOM 655 CD LYS A 46 -6.379 -1.124 -2.681 1.00 0.00 C ATOM 656 CE LYS A 46 -6.321 -1.262 -1.159 1.00 0.00 C ATOM 657 NZ LYS A 46 -7.560 -0.736 -0.538 1.00 0.00 N ATOM 0 H LYS A 46 -4.246 -3.525 -5.334 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.625 -3.813 -3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.074 -2.218 -2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.749 -1.755 -3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.955 -2.316 -4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.283 -3.250 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.835 -0.233 -2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.412 -0.997 -3.003 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.189 -2.310 -0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.457 -0.722 -0.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.327 -0.273 0.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.003 -0.045 -1.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.221 -1.520 -0.364 1.00 0.00 H new ATOM 671 N ASP A 47 -5.378 -5.583 -2.999 1.00 0.00 N ATOM 672 CA ASP A 47 -6.081 -6.683 -2.352 1.00 0.00 C ATOM 673 C ASP A 47 -5.246 -7.963 -2.459 1.00 0.00 C ATOM 674 O ASP A 47 -5.533 -8.862 -3.247 1.00 0.00 O ATOM 675 CB ASP A 47 -7.474 -6.843 -2.973 1.00 0.00 C ATOM 676 CG ASP A 47 -8.282 -7.915 -2.249 1.00 0.00 C ATOM 677 OD1 ASP A 47 -8.119 -8.006 -1.013 1.00 0.00 O ATOM 678 OD2 ASP A 47 -9.066 -8.604 -2.936 1.00 0.00 O ATOM 0 H ASP A 47 -5.801 -5.303 -3.884 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.218 -6.470 -1.292 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.005 -5.892 -2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.377 -7.106 -4.026 1.00 0.00 H new ATOM 683 N GLN A 48 -4.153 -7.992 -1.697 1.00 0.00 N ATOM 684 CA GLN A 48 -3.151 -9.049 -1.687 1.00 0.00 C ATOM 685 C GLN A 48 -2.165 -8.813 -0.541 1.00 0.00 C ATOM 686 O GLN A 48 -1.705 -9.760 0.090 1.00 0.00 O ATOM 687 CB GLN A 48 -2.390 -9.089 -3.026 1.00 0.00 C ATOM 688 CG GLN A 48 -1.808 -10.484 -3.293 1.00 0.00 C ATOM 689 CD GLN A 48 -2.882 -11.470 -3.745 1.00 0.00 C ATOM 690 OE1 GLN A 48 -3.236 -12.397 -3.025 1.00 0.00 O ATOM 691 NE2 GLN A 48 -3.402 -11.288 -4.956 1.00 0.00 N ATOM 0 H GLN A 48 -3.935 -7.243 -1.040 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.655 -10.005 -1.545 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.062 -8.811 -3.838 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -1.586 -8.353 -3.012 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.034 -10.415 -4.057 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.330 -10.858 -2.388 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.089 -10.508 -5.534 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.114 -11.929 -5.307 1.00 0.00 H new ATOM 700 N PHE A 49 -1.816 -7.543 -0.307 1.00 0.00 N ATOM 701 CA PHE A 49 -0.841 -7.137 0.695 1.00 0.00 C ATOM 702 C PHE A 49 -1.284 -7.639 2.081 1.00 0.00 C ATOM 703 O PHE A 49 -2.463 -7.534 2.418 1.00 0.00 O ATOM 704 CB PHE A 49 -0.720 -5.604 0.674 1.00 0.00 C ATOM 705 CG PHE A 49 0.020 -4.960 -0.494 1.00 0.00 C ATOM 706 CD1 PHE A 49 -0.487 -5.021 -1.809 1.00 0.00 C ATOM 707 CD2 PHE A 49 1.135 -4.137 -0.227 1.00 0.00 C ATOM 708 CE1 PHE A 49 0.096 -4.256 -2.833 1.00 0.00 C ATOM 709 CE2 PHE A 49 1.749 -3.415 -1.265 1.00 0.00 C ATOM 710 CZ PHE A 49 1.219 -3.460 -2.562 1.00 0.00 C ATOM 0 H PHE A 49 -2.215 -6.758 -0.822 1.00 0.00 H new ATOM 0 HA PHE A 49 0.134 -7.572 0.475 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.728 -5.189 0.700 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.224 -5.296 1.594 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -1.329 -5.660 -2.030 1.00 0.00 H new ATOM 0 HD2 PHE A 49 1.518 -4.062 0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -0.320 -4.281 -3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 49 2.631 -2.825 -1.063 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.675 -2.882 -3.352 1.00 0.00 H new ATOM 720 N GLU A 50 -0.354 -8.168 2.882 1.00 0.00 N ATOM 721 CA GLU A 50 -0.628 -8.782 4.184 1.00 0.00 C ATOM 722 C GLU A 50 -0.401 -7.753 5.286 1.00 0.00 C ATOM 723 O GLU A 50 0.444 -6.891 5.112 1.00 0.00 O ATOM 724 CB GLU A 50 0.316 -9.968 4.403 1.00 0.00 C ATOM 725 CG GLU A 50 -0.111 -11.190 3.580 1.00 0.00 C ATOM 726 CD GLU A 50 0.742 -12.410 3.909 1.00 0.00 C ATOM 727 OE1 GLU A 50 0.785 -12.760 5.108 1.00 0.00 O ATOM 728 OE2 GLU A 50 1.329 -12.974 2.961 1.00 0.00 O ATOM 0 H GLU A 50 0.636 -8.181 2.636 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.661 -9.129 4.209 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.331 -9.681 4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.333 -10.229 5.461 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.160 -11.414 3.776 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.027 -10.962 2.517 1.00 0.00 H new ATOM 735 N GLU A 51 -1.114 -7.817 6.413 1.00 0.00 N ATOM 736 CA GLU A 51 -0.979 -6.855 7.491 1.00 0.00 C ATOM 737 C GLU A 51 0.355 -7.065 8.219 1.00 0.00 C ATOM 738 O GLU A 51 0.759 -8.200 8.461 1.00 0.00 O ATOM 739 CB GLU A 51 -2.207 -7.030 8.396 1.00 0.00 C ATOM 740 CG GLU A 51 -2.112 -6.202 9.671 1.00 0.00 C ATOM 741 CD GLU A 51 -3.416 -6.202 10.467 1.00 0.00 C ATOM 742 OE1 GLU A 51 -4.084 -7.256 10.468 1.00 0.00 O ATOM 743 OE2 GLU A 51 -3.721 -5.148 11.067 1.00 0.00 O ATOM 0 H GLU A 51 -1.804 -8.546 6.597 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.953 -5.827 7.130 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.104 -6.744 7.846 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.315 -8.083 8.657 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.309 -6.593 10.295 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.846 -5.176 9.415 1.00 0.00 H new ATOM 750 N VAL A 52 1.042 -5.970 8.565 1.00 0.00 N ATOM 751 CA VAL A 52 2.284 -5.958 9.302 1.00 0.00 C ATOM 752 C VAL A 52 1.944 -5.601 10.749 1.00 0.00 C ATOM 753 O VAL A 52 1.582 -4.464 11.059 1.00 0.00 O ATOM 754 CB VAL A 52 3.234 -4.969 8.608 1.00 0.00 C ATOM 755 CG1 VAL A 52 4.359 -4.482 9.517 1.00 0.00 C ATOM 756 CG2 VAL A 52 3.851 -5.648 7.397 1.00 0.00 C ATOM 0 H VAL A 52 0.722 -5.033 8.322 1.00 0.00 H new ATOM 0 HA VAL A 52 2.798 -6.919 9.319 1.00 0.00 H new ATOM 0 HB VAL A 52 2.641 -4.099 8.326 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.995 -3.787 8.969 1.00 0.00 H new ATOM 0 HG12 VAL A 52 3.933 -3.977 10.384 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.954 -5.333 9.848 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.527 -4.955 6.897 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.407 -6.529 7.718 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.062 -5.948 6.707 1.00 0.00 H new ATOM 766 N GLU A 53 2.040 -6.601 11.625 1.00 0.00 N ATOM 767 CA GLU A 53 1.730 -6.537 13.037 1.00 0.00 C ATOM 768 C GLU A 53 2.757 -5.742 13.850 1.00 0.00 C ATOM 769 O GLU A 53 3.422 -6.256 14.748 1.00 0.00 O ATOM 770 CB GLU A 53 1.503 -7.956 13.554 1.00 0.00 C ATOM 771 CG GLU A 53 2.680 -8.924 13.356 1.00 0.00 C ATOM 772 CD GLU A 53 2.325 -10.331 13.827 1.00 0.00 C ATOM 773 OE1 GLU A 53 1.201 -10.770 13.503 1.00 0.00 O ATOM 774 OE2 GLU A 53 3.180 -10.941 14.502 1.00 0.00 O ATOM 0 H GLU A 53 2.356 -7.529 11.342 1.00 0.00 H new ATOM 0 HA GLU A 53 0.810 -5.969 13.170 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.272 -7.905 14.618 1.00 0.00 H new ATOM 0 HB3 GLU A 53 0.626 -8.370 13.057 1.00 0.00 H new ATOM 0 HG2 GLU A 53 2.959 -8.950 12.303 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.548 -8.562 13.907 1.00 0.00 H new ATOM 781 N GLU A 54 2.809 -4.447 13.568 1.00 0.00 N ATOM 782 CA GLU A 54 3.200 -3.464 14.571 1.00 0.00 C ATOM 783 C GLU A 54 2.173 -3.549 15.714 1.00 0.00 C ATOM 784 O GLU A 54 0.984 -3.811 15.402 1.00 0.00 O ATOM 785 CB GLU A 54 3.247 -2.039 14.003 1.00 0.00 C ATOM 786 CG GLU A 54 3.983 -1.917 12.657 1.00 0.00 C ATOM 787 CD GLU A 54 5.313 -1.176 12.688 1.00 0.00 C ATOM 788 OE1 GLU A 54 5.392 -0.073 13.274 1.00 0.00 O ATOM 789 OE2 GLU A 54 6.194 -1.548 11.878 1.00 0.00 O ATOM 790 OXT GLU A 54 2.569 -3.333 16.878 1.00 0.00 O ATOM 0 H GLU A 54 2.586 -4.053 12.654 1.00 0.00 H new ATOM 0 HA GLU A 54 4.208 -3.686 14.922 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.227 -1.676 13.880 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.732 -1.387 14.729 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.158 -2.920 12.269 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.325 -1.412 11.950 1.00 0.00 H new TER 797 GLU A 54 HETATM 798 FE FE A 55 5.132 -4.709 -4.875 1.00 0.00 FE