USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 519 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 14 CYS SG : rot 122:sc= 1.62 USER MOD Set 1.2: A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -161:sc= -0.0311 (180deg=-0.39) USER MOD Single : A 1 MET N :NH3+ 165:sc= 0.604 (180deg=0.336) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 28:sc= 0.0937 USER MOD Single : A 11 CYS SG : rot 180:sc= 0.17 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl 171:sc= 0 (180deg=-0.149) USER MOD Single : A 19 THR OG1 : rot 86:sc= 1.25 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -147:sc= -0.13 (180deg=-0.96) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 142:sc= 1.24 (180deg=0.104) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.00955 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0779 X(o=-0.078,f=-0.078) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.585 5.893 2.400 1.00 0.00 N ATOM 2 CA MET A 1 9.874 7.177 2.437 1.00 0.00 C ATOM 3 C MET A 1 9.109 7.393 1.127 1.00 0.00 C ATOM 4 O MET A 1 9.113 8.496 0.579 1.00 0.00 O ATOM 5 CB MET A 1 10.847 8.325 2.761 1.00 0.00 C ATOM 6 CG MET A 1 12.018 8.417 1.769 1.00 0.00 C ATOM 7 SD MET A 1 12.933 9.977 1.792 1.00 0.00 S ATOM 8 CE MET A 1 11.666 11.070 1.081 1.00 0.00 C ATOM 0 H1 MET A 1 11.292 5.865 3.162 1.00 0.00 H new ATOM 0 H2 MET A 1 9.906 5.116 2.529 1.00 0.00 H new ATOM 0 H3 MET A 1 11.062 5.787 1.482 1.00 0.00 H new ATOM 0 HA MET A 1 9.135 7.162 3.238 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.301 9.268 2.759 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.241 8.187 3.768 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.714 7.604 1.978 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.633 8.256 0.762 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.138 11.978 0.706 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.162 10.558 0.261 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.937 11.330 1.849 1.00 0.00 H new ATOM 18 N LEU A 2 8.479 6.352 0.574 1.00 0.00 N ATOM 19 CA LEU A 2 7.718 6.447 -0.669 1.00 0.00 C ATOM 20 C LEU A 2 6.254 6.730 -0.319 1.00 0.00 C ATOM 21 O LEU A 2 5.809 6.488 0.812 1.00 0.00 O ATOM 22 CB LEU A 2 7.974 5.176 -1.522 1.00 0.00 C ATOM 23 CG LEU A 2 7.071 4.930 -2.757 1.00 0.00 C ATOM 24 CD1 LEU A 2 7.848 4.166 -3.837 1.00 0.00 C ATOM 25 CD2 LEU A 2 5.808 4.125 -2.426 1.00 0.00 C ATOM 0 H LEU A 2 8.485 5.416 0.980 1.00 0.00 H new ATOM 0 HA LEU A 2 8.038 7.277 -1.298 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.008 5.209 -1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.884 4.311 -0.866 1.00 0.00 H new ATOM 0 HG LEU A 2 6.768 5.916 -3.109 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.203 3.999 -4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.717 4.749 -4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.177 3.206 -3.438 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.217 3.986 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.091 3.152 -2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.216 4.664 -1.686 1.00 0.00 H new ATOM 37 N LYS A 3 5.526 7.297 -1.276 1.00 0.00 N ATOM 38 CA LYS A 3 4.113 7.634 -1.186 1.00 0.00 C ATOM 39 C LYS A 3 3.427 6.749 -2.213 1.00 0.00 C ATOM 40 O LYS A 3 3.816 6.737 -3.381 1.00 0.00 O ATOM 41 CB LYS A 3 3.890 9.123 -1.478 1.00 0.00 C ATOM 42 CG LYS A 3 4.077 9.989 -0.228 1.00 0.00 C ATOM 43 CD LYS A 3 4.011 11.492 -0.528 1.00 0.00 C ATOM 44 CE LYS A 3 2.718 11.938 -1.214 1.00 0.00 C ATOM 45 NZ LYS A 3 1.523 11.679 -0.391 1.00 0.00 N ATOM 0 H LYS A 3 5.928 7.546 -2.180 1.00 0.00 H new ATOM 0 HA LYS A 3 3.711 7.465 -0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.586 9.449 -2.252 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.884 9.268 -1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.308 9.735 0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.039 9.757 0.228 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.122 12.043 0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.857 11.762 -1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.778 13.003 -1.437 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.618 11.418 -2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.675 11.999 -0.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.448 10.660 -0.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.602 12.195 0.508 1.00 0.00 H new ATOM 59 N LEU A 4 2.448 5.974 -1.768 1.00 0.00 N ATOM 60 CA LEU A 4 1.673 5.054 -2.587 1.00 0.00 C ATOM 61 C LEU A 4 0.227 5.548 -2.618 1.00 0.00 C ATOM 62 O LEU A 4 -0.221 6.214 -1.676 1.00 0.00 O ATOM 63 CB LEU A 4 1.776 3.644 -1.969 1.00 0.00 C ATOM 64 CG LEU A 4 1.305 2.495 -2.885 1.00 0.00 C ATOM 65 CD1 LEU A 4 2.397 2.134 -3.895 1.00 0.00 C ATOM 66 CD2 LEU A 4 0.984 1.241 -2.067 1.00 0.00 C ATOM 0 H LEU A 4 2.161 5.969 -0.789 1.00 0.00 H new ATOM 0 HA LEU A 4 2.049 5.009 -3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.813 3.462 -1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.188 3.622 -1.052 1.00 0.00 H new ATOM 0 HG LEU A 4 0.410 2.838 -3.403 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.048 1.322 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.627 3.005 -4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.294 1.818 -3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.654 0.445 -2.735 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.876 0.918 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.193 1.466 -1.352 1.00 0.00 H new ATOM 78 N LYS A 5 -0.474 5.310 -3.721 1.00 0.00 N ATOM 79 CA LYS A 5 -1.877 5.654 -3.934 1.00 0.00 C ATOM 80 C LYS A 5 -2.561 4.311 -4.167 1.00 0.00 C ATOM 81 O LYS A 5 -1.960 3.447 -4.808 1.00 0.00 O ATOM 82 CB LYS A 5 -2.091 6.661 -5.074 1.00 0.00 C ATOM 83 CG LYS A 5 -1.593 6.183 -6.445 1.00 0.00 C ATOM 84 CD LYS A 5 -2.058 7.083 -7.585 1.00 0.00 C ATOM 85 CE LYS A 5 -1.283 8.401 -7.599 1.00 0.00 C ATOM 86 NZ LYS A 5 -1.335 9.022 -8.932 1.00 0.00 N ATOM 0 H LYS A 5 -0.060 4.849 -4.531 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.303 6.180 -3.079 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.155 6.888 -5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.583 7.591 -4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.504 6.145 -6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.947 5.167 -6.622 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.923 6.568 -8.536 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.124 7.286 -7.480 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.702 9.082 -6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.246 8.221 -7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.803 9.915 -8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.914 8.378 -9.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.325 9.212 -9.188 1.00 0.00 H new ATOM 100 N VAL A 6 -3.743 4.093 -3.601 1.00 0.00 N ATOM 101 CA VAL A 6 -4.467 2.836 -3.749 1.00 0.00 C ATOM 102 C VAL A 6 -5.915 3.188 -4.066 1.00 0.00 C ATOM 103 O VAL A 6 -6.493 4.080 -3.438 1.00 0.00 O ATOM 104 CB VAL A 6 -4.328 1.966 -2.476 1.00 0.00 C ATOM 105 CG1 VAL A 6 -4.866 0.550 -2.727 1.00 0.00 C ATOM 106 CG2 VAL A 6 -2.873 1.838 -1.984 1.00 0.00 C ATOM 0 H VAL A 6 -4.226 4.783 -3.026 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.055 2.235 -4.559 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.909 2.477 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.759 -0.046 -1.820 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.919 0.605 -3.004 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.302 0.085 -3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.845 1.216 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.264 1.380 -2.764 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.479 2.827 -1.751 1.00 0.00 H new ATOM 116 N GLU A 7 -6.485 2.520 -5.064 1.00 0.00 N ATOM 117 CA GLU A 7 -7.848 2.692 -5.519 1.00 0.00 C ATOM 118 C GLU A 7 -8.331 1.303 -5.952 1.00 0.00 C ATOM 119 O GLU A 7 -7.853 0.734 -6.938 1.00 0.00 O ATOM 120 CB GLU A 7 -7.895 3.746 -6.637 1.00 0.00 C ATOM 121 CG GLU A 7 -9.320 4.248 -6.907 1.00 0.00 C ATOM 122 CD GLU A 7 -9.929 5.100 -5.780 1.00 0.00 C ATOM 123 OE1 GLU A 7 -9.205 5.775 -5.009 1.00 0.00 O ATOM 124 OE2 GLU A 7 -11.178 5.112 -5.651 1.00 0.00 O ATOM 0 H GLU A 7 -5.980 1.813 -5.598 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.513 3.071 -4.743 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -7.261 4.590 -6.364 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -7.483 3.320 -7.552 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.315 4.835 -7.825 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.966 3.388 -7.082 1.00 0.00 H new ATOM 131 N GLY A 8 -9.229 0.714 -5.170 1.00 0.00 N ATOM 132 CA GLY A 8 -9.781 -0.599 -5.435 1.00 0.00 C ATOM 133 C GLY A 8 -11.281 -0.469 -5.568 1.00 0.00 C ATOM 134 O GLY A 8 -11.783 -0.148 -6.644 1.00 0.00 O ATOM 0 H GLY A 8 -9.596 1.147 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -9.354 -1.012 -6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.530 -1.286 -4.627 1.00 0.00 H new ATOM 138 N MET A 9 -12.001 -0.756 -4.485 1.00 0.00 N ATOM 139 CA MET A 9 -13.456 -0.682 -4.424 1.00 0.00 C ATOM 140 C MET A 9 -13.849 -0.181 -3.036 1.00 0.00 C ATOM 141 O MET A 9 -14.479 0.873 -2.930 1.00 0.00 O ATOM 142 CB MET A 9 -14.100 -2.037 -4.773 1.00 0.00 C ATOM 143 CG MET A 9 -13.792 -2.467 -6.216 1.00 0.00 C ATOM 144 SD MET A 9 -14.630 -3.967 -6.792 1.00 0.00 S ATOM 145 CE MET A 9 -13.847 -4.132 -8.422 1.00 0.00 C ATOM 0 H MET A 9 -11.577 -1.053 -3.606 1.00 0.00 H new ATOM 0 HA MET A 9 -13.831 0.019 -5.169 1.00 0.00 H new ATOM 0 HB2 MET A 9 -13.738 -2.799 -4.083 1.00 0.00 H new ATOM 0 HB3 MET A 9 -15.179 -1.971 -4.637 1.00 0.00 H new ATOM 0 HG2 MET A 9 -14.058 -1.647 -6.883 1.00 0.00 H new ATOM 0 HG3 MET A 9 -12.716 -2.617 -6.308 1.00 0.00 H new ATOM 0 HE1 MET A 9 -14.244 -5.012 -8.929 1.00 0.00 H new ATOM 0 HE2 MET A 9 -14.057 -3.244 -9.018 1.00 0.00 H new ATOM 0 HE3 MET A 9 -12.769 -4.240 -8.299 1.00 0.00 H new ATOM 155 N THR A 10 -13.485 -0.903 -1.976 1.00 0.00 N ATOM 156 CA THR A 10 -13.768 -0.553 -0.586 1.00 0.00 C ATOM 157 C THR A 10 -12.453 -0.723 0.167 1.00 0.00 C ATOM 158 O THR A 10 -11.878 -1.815 0.168 1.00 0.00 O ATOM 159 CB THR A 10 -14.888 -1.424 -0.004 1.00 0.00 C ATOM 160 OG1 THR A 10 -14.661 -2.800 -0.260 1.00 0.00 O ATOM 161 CG2 THR A 10 -16.262 -1.060 -0.566 1.00 0.00 C ATOM 0 H THR A 10 -12.967 -1.777 -2.066 1.00 0.00 H new ATOM 0 HA THR A 10 -14.131 0.471 -0.499 1.00 0.00 H new ATOM 0 HB THR A 10 -14.878 -1.234 1.069 1.00 0.00 H new ATOM 0 HG1 THR A 10 -13.698 -2.962 -0.346 1.00 0.00 H new ATOM 0 HG21 THR A 10 -17.019 -1.706 -0.122 1.00 0.00 H new ATOM 0 HG22 THR A 10 -16.488 -0.020 -0.330 1.00 0.00 H new ATOM 0 HG23 THR A 10 -16.260 -1.194 -1.648 1.00 0.00 H new ATOM 169 N CYS A 11 -11.973 0.347 0.784 1.00 0.00 N ATOM 170 CA CYS A 11 -10.727 0.428 1.521 1.00 0.00 C ATOM 171 C CYS A 11 -10.956 0.569 3.028 1.00 0.00 C ATOM 172 O CYS A 11 -10.410 1.484 3.630 1.00 0.00 O ATOM 173 CB CYS A 11 -9.947 1.616 0.936 1.00 0.00 C ATOM 174 SG CYS A 11 -10.990 3.111 0.964 1.00 0.00 S ATOM 0 H CYS A 11 -12.476 1.234 0.781 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.156 -0.494 1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.037 1.785 1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.640 1.394 -0.086 1.00 0.00 H new ATOM 0 HG CYS A 11 -10.325 4.113 0.470 1.00 0.00 H new ATOM 180 N ASN A 12 -11.784 -0.277 3.646 1.00 0.00 N ATOM 181 CA ASN A 12 -12.029 -0.199 5.092 1.00 0.00 C ATOM 182 C ASN A 12 -11.403 -1.430 5.727 1.00 0.00 C ATOM 183 O ASN A 12 -10.202 -1.406 5.981 1.00 0.00 O ATOM 184 CB ASN A 12 -13.510 0.037 5.412 1.00 0.00 C ATOM 185 CG ASN A 12 -13.796 1.522 5.609 1.00 0.00 C ATOM 186 OD1 ASN A 12 -13.775 2.009 6.733 1.00 0.00 O ATOM 187 ND2 ASN A 12 -14.045 2.282 4.556 1.00 0.00 N ATOM 0 H ASN A 12 -12.295 -1.022 3.172 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.551 0.676 5.534 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -14.127 -0.352 4.602 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.783 -0.512 6.313 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.221 3.279 4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.061 1.871 3.623 1.00 0.00 H new ATOM 194 N HIS A 13 -12.142 -2.533 5.903 1.00 0.00 N ATOM 195 CA HIS A 13 -11.591 -3.760 6.499 1.00 0.00 C ATOM 196 C HIS A 13 -10.376 -4.251 5.687 1.00 0.00 C ATOM 197 O HIS A 13 -9.420 -4.804 6.233 1.00 0.00 O ATOM 198 CB HIS A 13 -12.690 -4.829 6.573 1.00 0.00 C ATOM 199 CG HIS A 13 -12.335 -6.008 7.441 1.00 0.00 C ATOM 200 ND1 HIS A 13 -11.874 -7.228 7.006 1.00 0.00 N ATOM 201 CD2 HIS A 13 -12.480 -6.079 8.798 1.00 0.00 C ATOM 202 CE1 HIS A 13 -11.736 -8.020 8.082 1.00 0.00 C ATOM 203 NE2 HIS A 13 -12.092 -7.365 9.203 1.00 0.00 N ATOM 0 H HIS A 13 -13.125 -2.602 5.641 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.245 -3.553 7.511 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.603 -4.372 6.953 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.907 -5.184 5.565 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.831 -5.287 9.443 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.387 -9.042 8.052 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.082 -7.730 10.155 1.00 0.00 H new ATOM 211 N CYS A 14 -10.416 -3.981 4.378 1.00 0.00 N ATOM 212 CA CYS A 14 -9.409 -4.299 3.382 1.00 0.00 C ATOM 213 C CYS A 14 -8.023 -3.783 3.795 1.00 0.00 C ATOM 214 O CYS A 14 -7.036 -4.477 3.558 1.00 0.00 O ATOM 215 CB CYS A 14 -9.881 -3.669 2.057 1.00 0.00 C ATOM 216 SG CYS A 14 -8.543 -3.517 0.847 1.00 0.00 S ATOM 0 H CYS A 14 -11.215 -3.499 3.965 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.300 -5.378 3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.682 -4.276 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.300 -2.683 2.256 1.00 0.00 H new ATOM 0 HG CYS A 14 -8.865 -4.155 -0.239 1.00 0.00 H new ATOM 222 N VAL A 15 -7.926 -2.605 4.430 1.00 0.00 N ATOM 223 CA VAL A 15 -6.655 -2.011 4.848 1.00 0.00 C ATOM 224 C VAL A 15 -5.834 -3.006 5.670 1.00 0.00 C ATOM 225 O VAL A 15 -4.624 -3.139 5.446 1.00 0.00 O ATOM 226 CB VAL A 15 -6.894 -0.678 5.589 1.00 0.00 C ATOM 227 CG1 VAL A 15 -5.574 -0.066 6.074 1.00 0.00 C ATOM 228 CG2 VAL A 15 -7.563 0.335 4.649 1.00 0.00 C ATOM 0 H VAL A 15 -8.738 -2.035 4.668 1.00 0.00 H new ATOM 0 HA VAL A 15 -6.066 -1.777 3.961 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.534 -0.893 6.445 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.776 0.872 6.592 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.081 -0.758 6.756 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.925 0.124 5.219 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.727 1.272 5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.918 0.515 3.789 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.520 -0.061 4.308 1.00 0.00 H new ATOM 238 N MET A 16 -6.477 -3.745 6.578 1.00 0.00 N ATOM 239 CA MET A 16 -5.787 -4.721 7.402 1.00 0.00 C ATOM 240 C MET A 16 -5.187 -5.824 6.529 1.00 0.00 C ATOM 241 O MET A 16 -4.024 -6.183 6.718 1.00 0.00 O ATOM 242 CB MET A 16 -6.752 -5.311 8.441 1.00 0.00 C ATOM 243 CG MET A 16 -6.004 -6.175 9.468 1.00 0.00 C ATOM 244 SD MET A 16 -6.625 -7.860 9.717 1.00 0.00 S ATOM 245 CE MET A 16 -6.271 -8.648 8.125 1.00 0.00 C ATOM 0 H MET A 16 -7.479 -3.680 6.756 1.00 0.00 H new ATOM 0 HA MET A 16 -4.973 -4.225 7.931 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.276 -4.504 8.954 1.00 0.00 H new ATOM 0 HB3 MET A 16 -7.508 -5.913 7.938 1.00 0.00 H new ATOM 0 HG2 MET A 16 -4.959 -6.238 9.163 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.025 -5.659 10.428 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.456 -9.720 8.200 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.916 -8.222 7.357 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.228 -8.477 7.859 1.00 0.00 H new ATOM 255 N ALA A 17 -5.967 -6.375 5.596 1.00 0.00 N ATOM 256 CA ALA A 17 -5.549 -7.448 4.704 1.00 0.00 C ATOM 257 C ALA A 17 -4.412 -7.033 3.771 1.00 0.00 C ATOM 258 O ALA A 17 -3.386 -7.723 3.729 1.00 0.00 O ATOM 259 CB ALA A 17 -6.750 -7.957 3.910 1.00 0.00 C ATOM 0 H ALA A 17 -6.930 -6.077 5.440 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.155 -8.254 5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.432 -8.759 3.244 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.507 -8.334 4.597 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.169 -7.141 3.321 1.00 0.00 H new ATOM 265 N VAL A 18 -4.563 -5.919 3.051 1.00 0.00 N ATOM 266 CA VAL A 18 -3.533 -5.451 2.133 1.00 0.00 C ATOM 267 C VAL A 18 -2.242 -5.188 2.915 1.00 0.00 C ATOM 268 O VAL A 18 -1.188 -5.659 2.484 1.00 0.00 O ATOM 269 CB VAL A 18 -4.049 -4.287 1.256 1.00 0.00 C ATOM 270 CG1 VAL A 18 -4.299 -2.988 2.029 1.00 0.00 C ATOM 271 CG2 VAL A 18 -3.086 -3.998 0.102 1.00 0.00 C ATOM 0 H VAL A 18 -5.392 -5.326 3.089 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.281 -6.220 1.403 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.011 -4.628 0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.659 -2.220 1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.046 -3.163 2.803 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.370 -2.655 2.491 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.474 -3.175 -0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.109 -3.726 0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.988 -4.887 -0.521 1.00 0.00 H new ATOM 281 N THR A 19 -2.316 -4.531 4.083 1.00 0.00 N ATOM 282 CA THR A 19 -1.150 -4.247 4.918 1.00 0.00 C ATOM 283 C THR A 19 -0.493 -5.562 5.344 1.00 0.00 C ATOM 284 O THR A 19 0.715 -5.724 5.189 1.00 0.00 O ATOM 285 CB THR A 19 -1.563 -3.432 6.160 1.00 0.00 C ATOM 286 OG1 THR A 19 -2.108 -2.186 5.778 1.00 0.00 O ATOM 287 CG2 THR A 19 -0.389 -3.149 7.101 1.00 0.00 C ATOM 0 H THR A 19 -3.192 -4.183 4.472 1.00 0.00 H new ATOM 0 HA THR A 19 -0.436 -3.658 4.342 1.00 0.00 H new ATOM 0 HB THR A 19 -2.299 -4.043 6.683 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.065 -2.290 5.595 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.740 -2.572 7.957 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.035 -4.092 7.447 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.375 -2.581 6.569 1.00 0.00 H new ATOM 295 N LYS A 20 -1.281 -6.509 5.868 1.00 0.00 N ATOM 296 CA LYS A 20 -0.813 -7.810 6.336 1.00 0.00 C ATOM 297 C LYS A 20 0.031 -8.486 5.263 1.00 0.00 C ATOM 298 O LYS A 20 1.123 -8.964 5.572 1.00 0.00 O ATOM 299 CB LYS A 20 -2.027 -8.648 6.763 1.00 0.00 C ATOM 300 CG LYS A 20 -1.681 -10.026 7.327 1.00 0.00 C ATOM 301 CD LYS A 20 -2.968 -10.716 7.795 1.00 0.00 C ATOM 302 CE LYS A 20 -2.661 -12.143 8.251 1.00 0.00 C ATOM 303 NZ LYS A 20 -3.854 -13.008 8.200 1.00 0.00 N ATOM 0 H LYS A 20 -2.287 -6.384 5.979 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.165 -7.696 7.205 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.589 -8.093 7.514 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.684 -8.776 5.903 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.186 -10.630 6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.984 -9.927 8.159 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.415 -10.152 8.614 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.696 -10.733 6.984 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.880 -12.565 7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.271 -12.122 9.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.602 -13.966 8.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.591 -12.620 8.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.212 -13.049 7.224 1.00 0.00 H new ATOM 317 N ALA A 21 -0.464 -8.524 4.026 1.00 0.00 N ATOM 318 CA ALA A 21 0.263 -9.136 2.929 1.00 0.00 C ATOM 319 C ALA A 21 1.520 -8.323 2.586 1.00 0.00 C ATOM 320 O ALA A 21 2.619 -8.867 2.595 1.00 0.00 O ATOM 321 CB ALA A 21 -0.671 -9.281 1.730 1.00 0.00 C ATOM 0 H ALA A 21 -1.370 -8.135 3.764 1.00 0.00 H new ATOM 0 HA ALA A 21 0.604 -10.129 3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.131 -9.740 0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.519 -9.909 2.003 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.030 -8.297 1.428 1.00 0.00 H new ATOM 327 N LEU A 22 1.397 -7.010 2.381 1.00 0.00 N ATOM 328 CA LEU A 22 2.504 -6.113 2.035 1.00 0.00 C ATOM 329 C LEU A 22 3.639 -6.154 3.066 1.00 0.00 C ATOM 330 O LEU A 22 4.804 -5.943 2.718 1.00 0.00 O ATOM 331 CB LEU A 22 1.924 -4.702 1.806 1.00 0.00 C ATOM 332 CG LEU A 22 2.925 -3.531 1.790 1.00 0.00 C ATOM 333 CD1 LEU A 22 2.422 -2.406 0.877 1.00 0.00 C ATOM 334 CD2 LEU A 22 3.086 -2.954 3.202 1.00 0.00 C ATOM 0 H LEU A 22 0.501 -6.527 2.453 1.00 0.00 H new ATOM 0 HA LEU A 22 2.979 -6.448 1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.390 -4.705 0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.187 -4.508 2.585 1.00 0.00 H new ATOM 0 HG LEU A 22 3.878 -3.913 1.423 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.142 -1.587 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.306 -2.786 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.460 -2.044 1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.796 -2.127 3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.121 -2.594 3.560 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.455 -3.730 3.872 1.00 0.00 H new ATOM 346 N LYS A 23 3.335 -6.440 4.334 1.00 0.00 N ATOM 347 CA LYS A 23 4.324 -6.515 5.406 1.00 0.00 C ATOM 348 C LYS A 23 5.186 -7.784 5.311 1.00 0.00 C ATOM 349 O LYS A 23 6.210 -7.855 5.987 1.00 0.00 O ATOM 350 CB LYS A 23 3.584 -6.370 6.749 1.00 0.00 C ATOM 351 CG LYS A 23 4.464 -5.925 7.929 1.00 0.00 C ATOM 352 CD LYS A 23 4.838 -7.069 8.878 1.00 0.00 C ATOM 353 CE LYS A 23 5.552 -6.471 10.091 1.00 0.00 C ATOM 354 NZ LYS A 23 5.911 -7.498 11.083 1.00 0.00 N ATOM 0 H LYS A 23 2.382 -6.628 4.647 1.00 0.00 H new ATOM 0 HA LYS A 23 5.040 -5.699 5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.776 -5.649 6.626 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.124 -7.326 6.998 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.376 -5.472 7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.940 -5.153 8.492 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.945 -7.610 9.191 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.484 -7.786 8.372 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.454 -5.954 9.762 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.909 -5.725 10.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.393 -7.049 11.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.049 -7.975 11.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.545 -8.196 10.646 1.00 0.00 H new ATOM 368 N LYS A 24 4.810 -8.780 4.495 1.00 0.00 N ATOM 369 CA LYS A 24 5.563 -10.025 4.324 1.00 0.00 C ATOM 370 C LYS A 24 6.976 -9.718 3.843 1.00 0.00 C ATOM 371 O LYS A 24 7.942 -10.182 4.457 1.00 0.00 O ATOM 372 CB LYS A 24 4.876 -10.941 3.297 1.00 0.00 C ATOM 373 CG LYS A 24 3.587 -11.608 3.797 1.00 0.00 C ATOM 374 CD LYS A 24 2.705 -12.146 2.656 1.00 0.00 C ATOM 375 CE LYS A 24 3.380 -13.144 1.705 1.00 0.00 C ATOM 376 NZ LYS A 24 4.208 -12.500 0.663 1.00 0.00 N ATOM 0 H LYS A 24 3.962 -8.740 3.929 1.00 0.00 H new ATOM 0 HA LYS A 24 5.600 -10.532 5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.645 -10.357 2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.578 -11.718 2.996 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.845 -12.428 4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.015 -10.887 4.382 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.829 -12.625 3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.346 -11.300 2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.005 -13.822 2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.613 -13.751 1.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.172 -13.067 -0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.843 -11.545 0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.192 -12.435 0.993 1.00 0.00 H new ATOM 390 N VAL A 25 7.088 -9.003 2.722 1.00 0.00 N ATOM 391 CA VAL A 25 8.358 -8.616 2.124 1.00 0.00 C ATOM 392 C VAL A 25 9.048 -7.629 3.081 1.00 0.00 C ATOM 393 O VAL A 25 8.481 -6.561 3.339 1.00 0.00 O ATOM 394 CB VAL A 25 8.142 -8.041 0.700 1.00 0.00 C ATOM 395 CG1 VAL A 25 7.819 -9.151 -0.304 1.00 0.00 C ATOM 396 CG2 VAL A 25 7.000 -7.021 0.565 1.00 0.00 C ATOM 0 H VAL A 25 6.279 -8.672 2.197 1.00 0.00 H new ATOM 0 HA VAL A 25 9.009 -9.480 1.991 1.00 0.00 H new ATOM 0 HB VAL A 25 9.088 -7.539 0.497 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.673 -8.716 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.645 -9.862 -0.339 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.909 -9.666 0.004 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.935 -6.682 -0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.059 -7.488 0.854 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.196 -6.168 1.214 1.00 0.00 H new ATOM 406 N PRO A 26 10.217 -7.944 3.669 1.00 0.00 N ATOM 407 CA PRO A 26 10.902 -7.031 4.581 1.00 0.00 C ATOM 408 C PRO A 26 11.511 -5.852 3.810 1.00 0.00 C ATOM 409 O PRO A 26 11.484 -5.818 2.575 1.00 0.00 O ATOM 410 CB PRO A 26 11.964 -7.889 5.271 1.00 0.00 C ATOM 411 CG PRO A 26 12.326 -8.926 4.211 1.00 0.00 C ATOM 412 CD PRO A 26 11.007 -9.152 3.471 1.00 0.00 C ATOM 0 HA PRO A 26 10.230 -6.580 5.311 1.00 0.00 H new ATOM 0 HB2 PRO A 26 12.830 -7.296 5.565 1.00 0.00 H new ATOM 0 HB3 PRO A 26 11.576 -8.358 6.175 1.00 0.00 H new ATOM 0 HG2 PRO A 26 13.105 -8.561 3.541 1.00 0.00 H new ATOM 0 HG3 PRO A 26 12.698 -9.847 4.660 1.00 0.00 H new ATOM 0 HD2 PRO A 26 11.182 -9.333 2.410 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.486 -10.026 3.862 1.00 0.00 H new ATOM 420 N GLY A 27 12.065 -4.877 4.528 1.00 0.00 N ATOM 421 CA GLY A 27 12.697 -3.690 3.958 1.00 0.00 C ATOM 422 C GLY A 27 11.973 -2.399 4.307 1.00 0.00 C ATOM 423 O GLY A 27 12.558 -1.329 4.138 1.00 0.00 O ATOM 0 H GLY A 27 12.087 -4.891 5.548 1.00 0.00 H new ATOM 0 HA2 GLY A 27 13.726 -3.629 4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 27 12.739 -3.794 2.874 1.00 0.00 H new ATOM 427 N VAL A 28 10.687 -2.463 4.672 1.00 0.00 N ATOM 428 CA VAL A 28 9.939 -1.275 5.054 1.00 0.00 C ATOM 429 C VAL A 28 9.552 -1.371 6.520 1.00 0.00 C ATOM 430 O VAL A 28 10.036 -0.593 7.343 1.00 0.00 O ATOM 431 CB VAL A 28 8.756 -1.080 4.083 1.00 0.00 C ATOM 432 CG1 VAL A 28 7.824 0.057 4.496 1.00 0.00 C ATOM 433 CG2 VAL A 28 9.272 -0.802 2.665 1.00 0.00 C ATOM 0 H VAL A 28 10.149 -3.329 4.709 1.00 0.00 H new ATOM 0 HA VAL A 28 10.546 -0.374 4.967 1.00 0.00 H new ATOM 0 HB VAL A 28 8.184 -2.008 4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.013 0.143 3.773 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.410 -0.152 5.483 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.383 0.992 4.527 1.00 0.00 H new ATOM 0 HG21 VAL A 28 8.427 -0.666 1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.881 0.102 2.670 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.876 -1.644 2.326 1.00 0.00 H new ATOM 443 N GLU A 29 8.808 -2.417 6.869 1.00 0.00 N ATOM 444 CA GLU A 29 8.269 -2.743 8.182 1.00 0.00 C ATOM 445 C GLU A 29 7.259 -1.659 8.643 1.00 0.00 C ATOM 446 O GLU A 29 6.142 -2.009 9.030 1.00 0.00 O ATOM 447 CB GLU A 29 9.386 -3.187 9.155 1.00 0.00 C ATOM 448 CG GLU A 29 10.163 -4.395 8.566 1.00 0.00 C ATOM 449 CD GLU A 29 11.223 -5.011 9.488 1.00 0.00 C ATOM 450 OE1 GLU A 29 11.819 -4.302 10.326 1.00 0.00 O ATOM 451 OE2 GLU A 29 11.498 -6.233 9.378 1.00 0.00 O ATOM 0 H GLU A 29 8.545 -3.119 6.177 1.00 0.00 H new ATOM 0 HA GLU A 29 7.647 -3.638 8.147 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.071 -2.359 9.336 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.953 -3.459 10.118 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.445 -5.170 8.297 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.649 -4.077 7.644 1.00 0.00 H new ATOM 458 N LYS A 30 7.549 -0.358 8.492 1.00 0.00 N ATOM 459 CA LYS A 30 6.688 0.769 8.858 1.00 0.00 C ATOM 460 C LYS A 30 5.901 1.242 7.645 1.00 0.00 C ATOM 461 O LYS A 30 6.461 1.798 6.694 1.00 0.00 O ATOM 462 CB LYS A 30 7.502 1.963 9.373 1.00 0.00 C ATOM 463 CG LYS A 30 7.964 1.750 10.812 1.00 0.00 C ATOM 464 CD LYS A 30 8.420 3.075 11.430 1.00 0.00 C ATOM 465 CE LYS A 30 8.644 2.887 12.930 1.00 0.00 C ATOM 466 NZ LYS A 30 9.938 2.252 13.242 1.00 0.00 N ATOM 0 H LYS A 30 8.435 -0.052 8.091 1.00 0.00 H new ATOM 0 HA LYS A 30 6.023 0.415 9.645 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.369 2.117 8.731 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.898 2.868 9.315 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.151 1.327 11.402 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.782 1.030 10.835 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.340 3.413 10.954 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.670 3.846 11.257 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.593 3.857 13.424 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.838 2.278 13.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.035 2.150 14.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.981 1.314 12.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.712 2.844 12.878 1.00 0.00 H new ATOM 480 N VAL A 31 4.599 1.002 7.673 1.00 0.00 N ATOM 481 CA VAL A 31 3.662 1.372 6.632 1.00 0.00 C ATOM 482 C VAL A 31 2.390 1.861 7.313 1.00 0.00 C ATOM 483 O VAL A 31 2.039 1.366 8.390 1.00 0.00 O ATOM 484 CB VAL A 31 3.436 0.180 5.672 1.00 0.00 C ATOM 485 CG1 VAL A 31 3.129 -1.147 6.386 1.00 0.00 C ATOM 486 CG2 VAL A 31 2.322 0.464 4.649 1.00 0.00 C ATOM 0 H VAL A 31 4.152 0.524 8.455 1.00 0.00 H new ATOM 0 HA VAL A 31 4.045 2.179 6.008 1.00 0.00 H new ATOM 0 HB VAL A 31 4.390 0.067 5.157 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.983 -1.933 5.645 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.963 -1.411 7.037 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.223 -1.038 6.983 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.199 -0.400 3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.387 0.659 5.174 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.591 1.335 4.051 1.00 0.00 H new ATOM 496 N GLU A 32 1.739 2.857 6.724 1.00 0.00 N ATOM 497 CA GLU A 32 0.490 3.429 7.197 1.00 0.00 C ATOM 498 C GLU A 32 -0.361 3.731 5.972 1.00 0.00 C ATOM 499 O GLU A 32 0.172 4.076 4.917 1.00 0.00 O ATOM 500 CB GLU A 32 0.684 4.656 8.105 1.00 0.00 C ATOM 501 CG GLU A 32 0.566 4.271 9.589 1.00 0.00 C ATOM 502 CD GLU A 32 -0.803 3.700 10.000 1.00 0.00 C ATOM 503 OE1 GLU A 32 -1.711 3.523 9.151 1.00 0.00 O ATOM 504 OE2 GLU A 32 -0.972 3.392 11.202 1.00 0.00 O ATOM 0 H GLU A 32 2.081 3.303 5.873 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.018 2.711 7.841 1.00 0.00 H new ATOM 0 HB2 GLU A 32 1.662 5.100 7.918 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.061 5.413 7.862 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.336 3.535 9.821 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.774 5.152 10.196 1.00 0.00 H new ATOM 511 N VAL A 33 -1.671 3.543 6.090 1.00 0.00 N ATOM 512 CA VAL A 33 -2.639 3.747 5.021 1.00 0.00 C ATOM 513 C VAL A 33 -3.748 4.663 5.534 1.00 0.00 C ATOM 514 O VAL A 33 -4.154 4.527 6.695 1.00 0.00 O ATOM 515 CB VAL A 33 -3.198 2.365 4.608 1.00 0.00 C ATOM 516 CG1 VAL A 33 -4.170 2.456 3.424 1.00 0.00 C ATOM 517 CG2 VAL A 33 -2.111 1.332 4.249 1.00 0.00 C ATOM 0 H VAL A 33 -2.101 3.234 6.962 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.181 4.217 4.151 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.722 2.023 5.500 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.533 1.459 3.174 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.013 3.092 3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.655 2.881 2.562 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.583 0.390 3.970 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.519 1.703 3.412 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.462 1.172 5.110 1.00 0.00 H new ATOM 527 N SER A 34 -4.228 5.585 4.695 1.00 0.00 N ATOM 528 CA SER A 34 -5.308 6.487 5.059 1.00 0.00 C ATOM 529 C SER A 34 -6.463 6.129 4.123 1.00 0.00 C ATOM 530 O SER A 34 -6.384 6.365 2.909 1.00 0.00 O ATOM 531 CB SER A 34 -4.854 7.937 4.854 1.00 0.00 C ATOM 532 OG SER A 34 -3.699 8.248 5.611 1.00 0.00 O ATOM 0 H SER A 34 -3.875 5.722 3.748 1.00 0.00 H new ATOM 0 HA SER A 34 -5.606 6.392 6.103 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.650 8.106 3.797 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.663 8.612 5.134 1.00 0.00 H new ATOM 0 HG SER A 34 -3.443 9.180 5.450 1.00 0.00 H new ATOM 538 N LEU A 35 -7.564 5.629 4.687 1.00 0.00 N ATOM 539 CA LEU A 35 -8.733 5.237 3.905 1.00 0.00 C ATOM 540 C LEU A 35 -9.505 6.429 3.368 1.00 0.00 C ATOM 541 O LEU A 35 -10.053 6.382 2.269 1.00 0.00 O ATOM 542 CB LEU A 35 -9.622 4.244 4.657 1.00 0.00 C ATOM 543 CG LEU A 35 -10.345 4.722 5.931 1.00 0.00 C ATOM 544 CD1 LEU A 35 -11.755 5.240 5.631 1.00 0.00 C ATOM 545 CD2 LEU A 35 -10.461 3.540 6.897 1.00 0.00 C ATOM 0 H LEU A 35 -7.668 5.486 5.692 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.357 4.710 3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -10.380 3.885 3.961 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.006 3.387 4.928 1.00 0.00 H new ATOM 0 HG LEU A 35 -9.766 5.539 6.361 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -12.228 5.566 6.557 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.694 6.080 4.939 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.348 4.443 5.183 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.971 3.861 7.805 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.030 2.739 6.425 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.465 3.177 7.149 1.00 0.00 H new ATOM 557 N GLU A 36 -9.509 7.524 4.121 1.00 0.00 N ATOM 558 CA GLU A 36 -10.207 8.749 3.762 1.00 0.00 C ATOM 559 C GLU A 36 -9.513 9.486 2.607 1.00 0.00 C ATOM 560 O GLU A 36 -10.067 10.458 2.092 1.00 0.00 O ATOM 561 CB GLU A 36 -10.250 9.690 4.984 1.00 0.00 C ATOM 562 CG GLU A 36 -10.713 9.084 6.322 1.00 0.00 C ATOM 563 CD GLU A 36 -12.173 8.623 6.372 1.00 0.00 C ATOM 564 OE1 GLU A 36 -12.892 8.635 5.348 1.00 0.00 O ATOM 565 OE2 GLU A 36 -12.616 8.217 7.472 1.00 0.00 O ATOM 0 H GLU A 36 -9.018 7.584 5.013 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.212 8.473 3.443 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.252 10.103 5.128 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -10.909 10.525 4.745 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -10.074 8.232 6.555 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.557 9.823 7.108 1.00 0.00 H new ATOM 572 N LYS A 37 -8.306 9.071 2.195 1.00 0.00 N ATOM 573 CA LYS A 37 -7.535 9.739 1.143 1.00 0.00 C ATOM 574 C LYS A 37 -7.136 8.856 -0.046 1.00 0.00 C ATOM 575 O LYS A 37 -6.754 9.410 -1.080 1.00 0.00 O ATOM 576 CB LYS A 37 -6.265 10.319 1.796 1.00 0.00 C ATOM 577 CG LYS A 37 -6.426 11.186 3.064 1.00 0.00 C ATOM 578 CD LYS A 37 -6.610 12.694 2.839 1.00 0.00 C ATOM 579 CE LYS A 37 -7.935 13.162 2.227 1.00 0.00 C ATOM 580 NZ LYS A 37 -9.108 12.882 3.080 1.00 0.00 N ATOM 0 H LYS A 37 -7.836 8.255 2.588 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.185 10.503 0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.608 9.485 2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.749 10.919 1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.285 10.816 3.624 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.548 11.039 3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.488 13.195 3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.801 13.039 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.880 14.234 2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.073 12.675 1.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.779 13.674 3.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.572 12.009 2.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.800 12.766 4.067 1.00 0.00 H new ATOM 594 N GLY A 38 -7.228 7.523 0.031 1.00 0.00 N ATOM 595 CA GLY A 38 -6.829 6.684 -1.104 1.00 0.00 C ATOM 596 C GLY A 38 -5.312 6.668 -1.239 1.00 0.00 C ATOM 597 O GLY A 38 -4.789 6.615 -2.356 1.00 0.00 O ATOM 0 H GLY A 38 -7.567 7.012 0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -7.199 5.669 -0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.279 7.063 -2.022 1.00 0.00 H new ATOM 601 N GLU A 39 -4.589 6.744 -0.119 1.00 0.00 N ATOM 602 CA GLU A 39 -3.136 6.772 -0.119 1.00 0.00 C ATOM 603 C GLU A 39 -2.545 5.996 1.055 1.00 0.00 C ATOM 604 O GLU A 39 -3.262 5.590 1.972 1.00 0.00 O ATOM 605 CB GLU A 39 -2.703 8.252 -0.109 1.00 0.00 C ATOM 606 CG GLU A 39 -2.786 8.890 1.294 1.00 0.00 C ATOM 607 CD GLU A 39 -2.760 10.422 1.303 1.00 0.00 C ATOM 608 OE1 GLU A 39 -3.002 11.053 0.250 1.00 0.00 O ATOM 609 OE2 GLU A 39 -2.508 11.005 2.382 1.00 0.00 O ATOM 0 H GLU A 39 -5.002 6.788 0.813 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.754 6.275 -1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.680 8.329 -0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.334 8.815 -0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.703 8.553 1.778 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.954 8.522 1.895 1.00 0.00 H new ATOM 616 N ALA A 40 -1.226 5.811 1.009 1.00 0.00 N ATOM 617 CA ALA A 40 -0.418 5.133 2.003 1.00 0.00 C ATOM 618 C ALA A 40 0.994 5.728 1.989 1.00 0.00 C ATOM 619 O ALA A 40 1.420 6.331 0.994 1.00 0.00 O ATOM 620 CB ALA A 40 -0.396 3.630 1.710 1.00 0.00 C ATOM 0 H ALA A 40 -0.667 6.153 0.228 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.842 5.274 2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.212 3.122 2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.413 3.238 1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.028 3.458 0.721 1.00 0.00 H new ATOM 626 N LEU A 41 1.720 5.574 3.091 1.00 0.00 N ATOM 627 CA LEU A 41 3.083 6.044 3.314 1.00 0.00 C ATOM 628 C LEU A 41 3.900 4.823 3.713 1.00 0.00 C ATOM 629 O LEU A 41 3.431 4.002 4.506 1.00 0.00 O ATOM 630 CB LEU A 41 3.121 7.111 4.433 1.00 0.00 C ATOM 631 CG LEU A 41 3.118 8.584 3.981 1.00 0.00 C ATOM 632 CD1 LEU A 41 4.378 8.931 3.180 1.00 0.00 C ATOM 633 CD2 LEU A 41 1.877 8.974 3.172 1.00 0.00 C ATOM 0 H LEU A 41 1.348 5.086 3.906 1.00 0.00 H new ATOM 0 HA LEU A 41 3.485 6.512 2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.261 6.953 5.084 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.013 6.941 5.036 1.00 0.00 H new ATOM 0 HG LEU A 41 3.101 9.163 4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 41 4.341 9.978 2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 41 5.260 8.763 3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 41 4.431 8.299 2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.943 10.024 2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.819 8.358 2.275 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.984 8.818 3.777 1.00 0.00 H new ATOM 645 N VAL A 42 5.126 4.720 3.198 1.00 0.00 N ATOM 646 CA VAL A 42 6.018 3.597 3.471 1.00 0.00 C ATOM 647 C VAL A 42 7.428 4.105 3.766 1.00 0.00 C ATOM 648 O VAL A 42 8.048 4.788 2.939 1.00 0.00 O ATOM 649 CB VAL A 42 5.979 2.607 2.289 1.00 0.00 C ATOM 650 CG1 VAL A 42 4.717 1.743 2.345 1.00 0.00 C ATOM 651 CG2 VAL A 42 6.023 3.300 0.924 1.00 0.00 C ATOM 0 H VAL A 42 5.529 5.420 2.575 1.00 0.00 H new ATOM 0 HA VAL A 42 5.683 3.060 4.359 1.00 0.00 H new ATOM 0 HB VAL A 42 6.873 1.992 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.711 1.052 1.502 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.704 1.178 3.277 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.836 2.383 2.296 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.993 2.550 0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.165 3.965 0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 42 6.943 3.879 0.839 1.00 0.00 H new ATOM 661 N GLU A 43 7.961 3.784 4.944 1.00 0.00 N ATOM 662 CA GLU A 43 9.289 4.214 5.347 1.00 0.00 C ATOM 663 C GLU A 43 10.221 3.009 5.282 1.00 0.00 C ATOM 664 O GLU A 43 10.161 2.137 6.142 1.00 0.00 O ATOM 665 CB GLU A 43 9.194 4.924 6.707 1.00 0.00 C ATOM 666 CG GLU A 43 10.305 5.975 6.834 1.00 0.00 C ATOM 667 CD GLU A 43 9.984 7.085 7.832 1.00 0.00 C ATOM 668 OE1 GLU A 43 8.859 7.642 7.814 1.00 0.00 O ATOM 669 OE2 GLU A 43 10.902 7.508 8.565 1.00 0.00 O ATOM 0 H GLU A 43 7.480 3.218 5.643 1.00 0.00 H new ATOM 0 HA GLU A 43 9.722 4.956 4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.219 5.400 6.810 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.279 4.195 7.513 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.228 5.481 7.137 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.487 6.419 5.855 1.00 0.00 H new ATOM 676 N GLY A 44 11.076 2.952 4.257 1.00 0.00 N ATOM 677 CA GLY A 44 12.014 1.869 4.027 1.00 0.00 C ATOM 678 C GLY A 44 12.758 2.055 2.713 1.00 0.00 C ATOM 679 O GLY A 44 12.810 3.171 2.183 1.00 0.00 O ATOM 0 H GLY A 44 11.130 3.683 3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 44 12.728 1.822 4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.480 0.919 4.014 1.00 0.00 H new ATOM 683 N THR A 45 13.277 0.953 2.178 1.00 0.00 N ATOM 684 CA THR A 45 14.062 0.846 0.946 1.00 0.00 C ATOM 685 C THR A 45 13.357 0.063 -0.179 1.00 0.00 C ATOM 686 O THR A 45 14.021 -0.406 -1.111 1.00 0.00 O ATOM 687 CB THR A 45 15.394 0.172 1.339 1.00 0.00 C ATOM 688 OG1 THR A 45 15.134 -0.939 2.182 1.00 0.00 O ATOM 689 CG2 THR A 45 16.311 1.134 2.079 1.00 0.00 C ATOM 0 H THR A 45 13.152 0.044 2.625 1.00 0.00 H new ATOM 0 HA THR A 45 14.211 1.842 0.528 1.00 0.00 H new ATOM 0 HB THR A 45 15.887 -0.146 0.420 1.00 0.00 H new ATOM 0 HG1 THR A 45 15.980 -1.367 2.430 1.00 0.00 H new ATOM 0 HG21 THR A 45 17.239 0.625 2.340 1.00 0.00 H new ATOM 0 HG22 THR A 45 16.533 1.989 1.440 1.00 0.00 H new ATOM 0 HG23 THR A 45 15.819 1.479 2.988 1.00 0.00 H new ATOM 697 N ALA A 46 12.036 -0.142 -0.102 1.00 0.00 N ATOM 698 CA ALA A 46 11.322 -0.893 -1.130 1.00 0.00 C ATOM 699 C ALA A 46 11.234 -0.187 -2.481 1.00 0.00 C ATOM 700 O ALA A 46 11.193 1.044 -2.567 1.00 0.00 O ATOM 701 CB ALA A 46 9.935 -1.301 -0.656 1.00 0.00 C ATOM 0 H ALA A 46 11.448 0.201 0.658 1.00 0.00 H new ATOM 0 HA ALA A 46 11.926 -1.785 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.430 -1.858 -1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.024 -1.928 0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.356 -0.410 -0.414 1.00 0.00 H new ATOM 707 N ASP A 47 11.147 -1.020 -3.515 1.00 0.00 N ATOM 708 CA ASP A 47 11.037 -0.666 -4.922 1.00 0.00 C ATOM 709 C ASP A 47 9.591 -0.264 -5.239 1.00 0.00 C ATOM 710 O ASP A 47 8.665 -0.827 -4.647 1.00 0.00 O ATOM 711 CB ASP A 47 11.350 -1.900 -5.787 1.00 0.00 C ATOM 712 CG ASP A 47 12.793 -2.377 -5.722 1.00 0.00 C ATOM 713 OD1 ASP A 47 13.172 -2.964 -4.683 1.00 0.00 O ATOM 714 OD2 ASP A 47 13.511 -2.230 -6.740 1.00 0.00 O ATOM 0 H ASP A 47 11.152 -2.031 -3.379 1.00 0.00 H new ATOM 0 HA ASP A 47 11.729 0.150 -5.129 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.698 -2.717 -5.478 1.00 0.00 H new ATOM 0 HB3 ASP A 47 11.105 -1.671 -6.824 1.00 0.00 H new ATOM 719 N PRO A 48 9.355 0.638 -6.207 1.00 0.00 N ATOM 720 CA PRO A 48 8.009 1.052 -6.577 1.00 0.00 C ATOM 721 C PRO A 48 7.215 -0.130 -7.150 1.00 0.00 C ATOM 722 O PRO A 48 6.101 -0.386 -6.681 1.00 0.00 O ATOM 723 CB PRO A 48 8.190 2.200 -7.576 1.00 0.00 C ATOM 724 CG PRO A 48 9.588 1.993 -8.148 1.00 0.00 C ATOM 725 CD PRO A 48 10.345 1.373 -6.977 1.00 0.00 C ATOM 0 HA PRO A 48 7.426 1.391 -5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.432 2.168 -8.359 1.00 0.00 H new ATOM 0 HB3 PRO A 48 8.101 3.170 -7.086 1.00 0.00 H new ATOM 0 HG2 PRO A 48 9.576 1.334 -9.016 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.037 2.933 -8.468 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.136 0.711 -7.330 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.821 2.142 -6.369 1.00 0.00 H new ATOM 733 N LYS A 49 7.785 -0.872 -8.119 1.00 0.00 N ATOM 734 CA LYS A 49 7.109 -2.020 -8.724 1.00 0.00 C ATOM 735 C LYS A 49 6.708 -3.034 -7.669 1.00 0.00 C ATOM 736 O LYS A 49 5.557 -3.455 -7.656 1.00 0.00 O ATOM 737 CB LYS A 49 7.966 -2.730 -9.779 1.00 0.00 C ATOM 738 CG LYS A 49 7.941 -2.018 -11.139 1.00 0.00 C ATOM 739 CD LYS A 49 8.534 -2.911 -12.235 1.00 0.00 C ATOM 740 CE LYS A 49 7.616 -4.103 -12.547 1.00 0.00 C ATOM 741 NZ LYS A 49 8.203 -5.033 -13.530 1.00 0.00 N ATOM 0 H LYS A 49 8.715 -0.690 -8.496 1.00 0.00 H new ATOM 0 HA LYS A 49 6.225 -1.615 -9.216 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.995 -2.791 -9.424 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.610 -3.753 -9.902 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.916 -1.752 -11.396 1.00 0.00 H new ATOM 0 HG3 LYS A 49 8.506 -1.088 -11.077 1.00 0.00 H new ATOM 0 HD2 LYS A 49 8.690 -2.324 -13.140 1.00 0.00 H new ATOM 0 HD3 LYS A 49 9.511 -3.276 -11.920 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.403 -4.643 -11.625 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.664 -3.733 -12.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.542 -5.817 -13.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.382 -4.528 -14.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 9.099 -5.410 -13.159 1.00 0.00 H new ATOM 755 N ALA A 50 7.642 -3.407 -6.791 1.00 0.00 N ATOM 756 CA ALA A 50 7.377 -4.383 -5.749 1.00 0.00 C ATOM 757 C ALA A 50 6.173 -3.994 -4.900 1.00 0.00 C ATOM 758 O ALA A 50 5.412 -4.873 -4.513 1.00 0.00 O ATOM 759 CB ALA A 50 8.615 -4.590 -4.876 1.00 0.00 C ATOM 0 H ALA A 50 8.594 -3.040 -6.787 1.00 0.00 H new ATOM 0 HA ALA A 50 7.136 -5.327 -6.238 1.00 0.00 H new ATOM 0 HB1 ALA A 50 8.395 -5.325 -4.102 1.00 0.00 H new ATOM 0 HB2 ALA A 50 9.439 -4.948 -5.493 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.894 -3.645 -4.411 1.00 0.00 H new ATOM 765 N LEU A 51 5.987 -2.705 -4.601 1.00 0.00 N ATOM 766 CA LEU A 51 4.851 -2.277 -3.797 1.00 0.00 C ATOM 767 C LEU A 51 3.561 -2.331 -4.587 1.00 0.00 C ATOM 768 O LEU A 51 2.610 -2.924 -4.085 1.00 0.00 O ATOM 769 CB LEU A 51 5.072 -0.883 -3.201 1.00 0.00 C ATOM 770 CG LEU A 51 5.484 -0.993 -1.726 1.00 0.00 C ATOM 771 CD1 LEU A 51 6.750 -1.830 -1.535 1.00 0.00 C ATOM 772 CD2 LEU A 51 5.750 0.407 -1.187 1.00 0.00 C ATOM 0 H LEU A 51 6.604 -1.951 -4.902 1.00 0.00 H new ATOM 0 HA LEU A 51 4.764 -2.979 -2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.844 -0.358 -3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.159 -0.294 -3.288 1.00 0.00 H new ATOM 0 HG LEU A 51 4.671 -1.484 -1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.999 -1.877 -0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.580 -2.838 -1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.575 -1.372 -2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.044 0.344 -0.139 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.551 0.872 -1.761 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.845 1.009 -1.274 1.00 0.00 H new ATOM 784 N VAL A 52 3.502 -1.725 -5.780 1.00 0.00 N ATOM 785 CA VAL A 52 2.259 -1.755 -6.557 1.00 0.00 C ATOM 786 C VAL A 52 1.847 -3.204 -6.843 1.00 0.00 C ATOM 787 O VAL A 52 0.653 -3.503 -6.826 1.00 0.00 O ATOM 788 CB VAL A 52 2.318 -0.871 -7.820 1.00 0.00 C ATOM 789 CG1 VAL A 52 2.555 0.595 -7.436 1.00 0.00 C ATOM 790 CG2 VAL A 52 3.383 -1.286 -8.836 1.00 0.00 C ATOM 0 H VAL A 52 4.275 -1.223 -6.217 1.00 0.00 H new ATOM 0 HA VAL A 52 1.472 -1.307 -5.951 1.00 0.00 H new ATOM 0 HB VAL A 52 1.350 -1.004 -8.302 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.594 1.206 -8.338 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.741 0.940 -6.799 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.499 0.682 -6.898 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.353 -0.610 -9.691 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.368 -1.239 -8.371 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.188 -2.305 -9.172 1.00 0.00 H new ATOM 800 N GLN A 53 2.816 -4.094 -7.080 1.00 0.00 N ATOM 801 CA GLN A 53 2.577 -5.501 -7.346 1.00 0.00 C ATOM 802 C GLN A 53 2.167 -6.221 -6.063 1.00 0.00 C ATOM 803 O GLN A 53 1.247 -7.027 -6.120 1.00 0.00 O ATOM 804 CB GLN A 53 3.797 -6.138 -8.015 1.00 0.00 C ATOM 805 CG GLN A 53 3.911 -5.674 -9.477 1.00 0.00 C ATOM 806 CD GLN A 53 2.909 -6.396 -10.379 1.00 0.00 C ATOM 807 OE1 GLN A 53 3.101 -7.560 -10.721 1.00 0.00 O ATOM 808 NE2 GLN A 53 1.812 -5.780 -10.783 1.00 0.00 N ATOM 0 H GLN A 53 3.805 -3.844 -7.091 1.00 0.00 H new ATOM 0 HA GLN A 53 1.748 -5.598 -8.047 1.00 0.00 H new ATOM 0 HB2 GLN A 53 4.701 -5.868 -7.470 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.715 -7.224 -7.977 1.00 0.00 H new ATOM 0 HG2 GLN A 53 3.741 -4.599 -9.532 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.923 -5.856 -9.839 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.639 -4.813 -10.507 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.138 -6.271 -11.371 1.00 0.00 H new ATOM 817 N ALA A 54 2.782 -5.926 -4.912 1.00 0.00 N ATOM 818 CA ALA A 54 2.417 -6.560 -3.649 1.00 0.00 C ATOM 819 C ALA A 54 0.932 -6.301 -3.384 1.00 0.00 C ATOM 820 O ALA A 54 0.183 -7.231 -3.083 1.00 0.00 O ATOM 821 CB ALA A 54 3.288 -6.028 -2.503 1.00 0.00 C ATOM 0 H ALA A 54 3.539 -5.247 -4.834 1.00 0.00 H new ATOM 0 HA ALA A 54 2.590 -7.634 -3.711 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.999 -6.514 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.336 -6.241 -2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.148 -4.951 -2.409 1.00 0.00 H new ATOM 827 N VAL A 55 0.489 -5.047 -3.520 1.00 0.00 N ATOM 828 CA VAL A 55 -0.912 -4.707 -3.301 1.00 0.00 C ATOM 829 C VAL A 55 -1.791 -5.251 -4.442 1.00 0.00 C ATOM 830 O VAL A 55 -2.948 -5.595 -4.197 1.00 0.00 O ATOM 831 CB VAL A 55 -1.097 -3.227 -2.924 1.00 0.00 C ATOM 832 CG1 VAL A 55 -0.241 -2.863 -1.698 1.00 0.00 C ATOM 833 CG2 VAL A 55 -0.732 -2.250 -4.033 1.00 0.00 C ATOM 0 H VAL A 55 1.080 -4.257 -3.779 1.00 0.00 H new ATOM 0 HA VAL A 55 -1.282 -5.222 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.163 -3.130 -2.718 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.388 -1.812 -1.450 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.538 -3.481 -0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.811 -3.039 -1.924 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.891 -1.229 -3.685 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.315 -2.382 -4.304 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -1.359 -2.438 -4.905 1.00 0.00 H new ATOM 843 N GLU A 56 -1.299 -5.336 -5.687 1.00 0.00 N ATOM 844 CA GLU A 56 -2.044 -5.877 -6.833 1.00 0.00 C ATOM 845 C GLU A 56 -2.502 -7.316 -6.528 1.00 0.00 C ATOM 846 O GLU A 56 -3.559 -7.720 -7.014 1.00 0.00 O ATOM 847 CB GLU A 56 -1.154 -5.809 -8.090 1.00 0.00 C ATOM 848 CG GLU A 56 -1.617 -6.531 -9.360 1.00 0.00 C ATOM 849 CD GLU A 56 -2.601 -5.729 -10.193 1.00 0.00 C ATOM 850 OE1 GLU A 56 -2.164 -4.870 -10.996 1.00 0.00 O ATOM 851 OE2 GLU A 56 -3.822 -5.985 -10.147 1.00 0.00 O ATOM 0 H GLU A 56 -0.358 -5.026 -5.929 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.939 -5.283 -7.018 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.015 -4.757 -8.340 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.174 -6.205 -7.823 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.746 -6.768 -9.971 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.078 -7.479 -9.081 1.00 0.00 H new ATOM 858 N GLU A 57 -1.777 -8.075 -5.693 1.00 0.00 N ATOM 859 CA GLU A 57 -2.129 -9.452 -5.327 1.00 0.00 C ATOM 860 C GLU A 57 -3.494 -9.528 -4.618 1.00 0.00 C ATOM 861 O GLU A 57 -4.057 -10.616 -4.532 1.00 0.00 O ATOM 862 CB GLU A 57 -1.061 -10.081 -4.410 1.00 0.00 C ATOM 863 CG GLU A 57 0.349 -10.195 -5.009 1.00 0.00 C ATOM 864 CD GLU A 57 1.415 -10.593 -3.978 1.00 0.00 C ATOM 865 OE1 GLU A 57 1.348 -10.200 -2.791 1.00 0.00 O ATOM 866 OE2 GLU A 57 2.349 -11.353 -4.335 1.00 0.00 O ATOM 0 H GLU A 57 -0.920 -7.745 -5.249 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.183 -10.010 -6.262 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.001 -9.491 -3.496 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.396 -11.078 -4.124 1.00 0.00 H new ATOM 0 HG2 GLU A 57 0.337 -10.932 -5.812 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.625 -9.240 -5.457 1.00 0.00 H new ATOM 873 N GLU A 58 -4.019 -8.420 -4.075 1.00 0.00 N ATOM 874 CA GLU A 58 -5.319 -8.389 -3.395 1.00 0.00 C ATOM 875 C GLU A 58 -6.475 -8.140 -4.375 1.00 0.00 C ATOM 876 O GLU A 58 -7.632 -8.190 -3.959 1.00 0.00 O ATOM 877 CB GLU A 58 -5.315 -7.313 -2.293 1.00 0.00 C ATOM 878 CG GLU A 58 -4.678 -7.789 -0.981 1.00 0.00 C ATOM 879 CD GLU A 58 -5.711 -8.262 0.042 1.00 0.00 C ATOM 880 OE1 GLU A 58 -6.497 -7.433 0.546 1.00 0.00 O ATOM 881 OE2 GLU A 58 -5.723 -9.476 0.355 1.00 0.00 O ATOM 0 H GLU A 58 -3.549 -7.515 -4.096 1.00 0.00 H new ATOM 0 HA GLU A 58 -5.477 -9.369 -2.945 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.776 -6.436 -2.653 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.340 -6.999 -2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.985 -8.603 -1.193 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.093 -6.976 -0.551 1.00 0.00 H new ATOM 888 N GLY A 59 -6.202 -7.854 -5.653 1.00 0.00 N ATOM 889 CA GLY A 59 -7.238 -7.613 -6.651 1.00 0.00 C ATOM 890 C GLY A 59 -7.800 -6.188 -6.618 1.00 0.00 C ATOM 891 O GLY A 59 -9.022 -6.011 -6.645 1.00 0.00 O ATOM 0 H GLY A 59 -5.253 -7.784 -6.020 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.830 -7.811 -7.642 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.053 -8.320 -6.495 1.00 0.00 H new ATOM 895 N TYR A 60 -6.925 -5.184 -6.519 1.00 0.00 N ATOM 896 CA TYR A 60 -7.207 -3.741 -6.484 1.00 0.00 C ATOM 897 C TYR A 60 -6.121 -3.025 -7.299 1.00 0.00 C ATOM 898 O TYR A 60 -5.209 -3.707 -7.783 1.00 0.00 O ATOM 899 CB TYR A 60 -7.171 -3.224 -5.039 1.00 0.00 C ATOM 900 CG TYR A 60 -8.078 -3.929 -4.053 1.00 0.00 C ATOM 901 CD1 TYR A 60 -9.473 -3.932 -4.237 1.00 0.00 C ATOM 902 CD2 TYR A 60 -7.520 -4.565 -2.931 1.00 0.00 C ATOM 903 CE1 TYR A 60 -10.308 -4.523 -3.275 1.00 0.00 C ATOM 904 CE2 TYR A 60 -8.347 -5.188 -1.985 1.00 0.00 C ATOM 905 CZ TYR A 60 -9.749 -5.152 -2.138 1.00 0.00 C ATOM 906 OH TYR A 60 -10.551 -5.724 -1.195 1.00 0.00 O ATOM 0 H TYR A 60 -5.924 -5.370 -6.456 1.00 0.00 H new ATOM 0 HA TYR A 60 -8.197 -3.550 -6.899 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.146 -3.297 -4.675 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.431 -2.166 -5.047 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.902 -3.479 -5.119 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.448 -4.574 -2.796 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.380 -4.497 -3.404 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -7.910 -5.696 -1.138 1.00 0.00 H new ATOM 0 HH TYR A 60 -9.997 -6.110 -0.485 1.00 0.00 H new ATOM 916 N LYS A 61 -6.180 -1.700 -7.507 1.00 0.00 N ATOM 917 CA LYS A 61 -5.139 -0.993 -8.255 1.00 0.00 C ATOM 918 C LYS A 61 -4.421 -0.039 -7.311 1.00 0.00 C ATOM 919 O LYS A 61 -5.005 0.490 -6.368 1.00 0.00 O ATOM 920 CB LYS A 61 -5.737 -0.258 -9.469 1.00 0.00 C ATOM 921 CG LYS A 61 -4.662 0.535 -10.243 1.00 0.00 C ATOM 922 CD LYS A 61 -5.152 1.148 -11.555 1.00 0.00 C ATOM 923 CE LYS A 61 -5.683 0.117 -12.549 1.00 0.00 C ATOM 924 NZ LYS A 61 -4.676 -0.870 -12.990 1.00 0.00 N ATOM 0 H LYS A 61 -6.935 -1.103 -7.168 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.417 -1.708 -8.650 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.207 -0.980 -10.136 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.520 0.422 -9.133 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.284 1.332 -9.602 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.823 -0.127 -10.456 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.939 1.870 -11.338 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.333 1.699 -12.018 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.520 -0.413 -12.094 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.072 0.638 -13.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.112 -1.534 -13.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.886 -0.377 -13.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.320 -1.395 -12.166 1.00 0.00 H new ATOM 938 N ALA A 62 -3.143 0.188 -7.584 1.00 0.00 N ATOM 939 CA ALA A 62 -2.295 1.084 -6.834 1.00 0.00 C ATOM 940 C ALA A 62 -1.209 1.589 -7.762 1.00 0.00 C ATOM 941 O ALA A 62 -0.861 0.917 -8.739 1.00 0.00 O ATOM 942 CB ALA A 62 -1.651 0.347 -5.667 1.00 0.00 C ATOM 0 H ALA A 62 -2.659 -0.264 -8.360 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.887 1.911 -6.442 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.014 1.034 -5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.428 -0.042 -5.009 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -1.049 -0.479 -6.046 1.00 0.00 H new ATOM 948 N GLU A 63 -0.661 2.749 -7.437 1.00 0.00 N ATOM 949 CA GLU A 63 0.404 3.407 -8.175 1.00 0.00 C ATOM 950 C GLU A 63 1.278 4.139 -7.149 1.00 0.00 C ATOM 951 O GLU A 63 0.962 4.160 -5.955 1.00 0.00 O ATOM 952 CB GLU A 63 -0.187 4.338 -9.256 1.00 0.00 C ATOM 953 CG GLU A 63 0.401 4.073 -10.651 1.00 0.00 C ATOM 954 CD GLU A 63 1.915 4.281 -10.680 1.00 0.00 C ATOM 955 OE1 GLU A 63 2.353 5.453 -10.596 1.00 0.00 O ATOM 956 OE2 GLU A 63 2.657 3.274 -10.693 1.00 0.00 O ATOM 0 H GLU A 63 -0.959 3.279 -6.618 1.00 0.00 H new ATOM 0 HA GLU A 63 1.025 2.694 -8.717 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.269 4.207 -9.291 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -0.000 5.375 -8.978 1.00 0.00 H new ATOM 0 HG2 GLU A 63 0.169 3.052 -10.955 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -0.071 4.737 -11.376 1.00 0.00 H new ATOM 963 N VAL A 64 2.380 4.740 -7.587 1.00 0.00 N ATOM 964 CA VAL A 64 3.302 5.459 -6.719 1.00 0.00 C ATOM 965 C VAL A 64 3.155 6.968 -6.912 1.00 0.00 C ATOM 966 O VAL A 64 2.298 7.450 -7.663 1.00 0.00 O ATOM 967 CB VAL A 64 4.742 4.951 -6.963 1.00 0.00 C ATOM 968 CG1 VAL A 64 4.864 3.477 -6.559 1.00 0.00 C ATOM 969 CG2 VAL A 64 5.221 5.115 -8.415 1.00 0.00 C ATOM 0 H VAL A 64 2.660 4.740 -8.568 1.00 0.00 H new ATOM 0 HA VAL A 64 3.062 5.263 -5.674 1.00 0.00 H new ATOM 0 HB VAL A 64 5.384 5.576 -6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.883 3.134 -6.737 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.624 3.369 -5.501 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.172 2.879 -7.151 1.00 0.00 H new ATOM 0 HG21 VAL A 64 6.239 4.736 -8.507 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.564 4.555 -9.080 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.200 6.170 -8.688 1.00 0.00 H new ATOM 979 N LEU A 65 3.973 7.719 -6.178 1.00 0.00 N ATOM 980 CA LEU A 65 4.039 9.165 -6.220 1.00 0.00 C ATOM 981 C LEU A 65 4.493 9.490 -7.638 1.00 0.00 C ATOM 982 O LEU A 65 5.616 9.132 -8.000 1.00 0.00 O ATOM 983 CB LEU A 65 5.066 9.644 -5.182 1.00 0.00 C ATOM 984 CG LEU A 65 4.861 11.077 -4.674 1.00 0.00 C ATOM 985 CD1 LEU A 65 6.033 11.441 -3.762 1.00 0.00 C ATOM 986 CD2 LEU A 65 4.760 12.129 -5.779 1.00 0.00 C ATOM 0 H LEU A 65 4.632 7.313 -5.513 1.00 0.00 H new ATOM 0 HA LEU A 65 3.092 9.652 -5.988 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.040 8.966 -4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 65 6.062 9.569 -5.618 1.00 0.00 H new ATOM 0 HG LEU A 65 3.905 11.086 -4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.903 12.458 -3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.067 10.750 -2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.965 11.375 -4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.616 13.113 -5.333 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.678 12.128 -6.367 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.914 11.897 -6.426 1.00 0.00 H new ATOM 998 N ALA A 66 3.613 10.075 -8.449 1.00 0.00 N ATOM 999 CA ALA A 66 3.941 10.420 -9.818 1.00 0.00 C ATOM 1000 C ALA A 66 5.141 11.351 -9.797 1.00 0.00 C ATOM 1001 O ALA A 66 6.181 10.974 -10.382 1.00 0.00 O ATOM 1002 CB ALA A 66 2.737 11.048 -10.509 1.00 0.00 C ATOM 0 H ALA A 66 2.662 10.319 -8.172 1.00 0.00 H new ATOM 0 HA ALA A 66 4.198 9.528 -10.390 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.999 11.302 -11.536 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.908 10.340 -10.510 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.442 11.952 -9.976 1.00 0.00 H new TER 1008 ALA A 66