USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 180:sc= 0.0592 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.00336 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -137:sc= 2.44 (180deg=-0.594) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 1.11 USER MOD Single : A 1 MET CE :methyl 175:sc= -0.196 (180deg=-0.275) USER MOD Single : A 1 MET N :NH3+ 174:sc= 2.48 (180deg=2.33) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A 11 LYS NZ :NH3+ 136:sc= 0.844 (180deg=-1.58!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0409 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 1.28 (180deg=1.04) USER MOD Single : A 29 LYS NZ :NH3+ 150:sc= 1.26 (180deg=0.759) USER MOD Single : A 31 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.25) USER MOD Single : A 33 LYS NZ :NH3+ -108:sc= 0.14 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.19 K(o=0.19,f=-4!) USER MOD Single : A 41 GLN : amide:sc= 0.534 K(o=0.53,f=-5.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.00092) USER MOD Single : A 55 THR OG1 : rot -64:sc= 1.17 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 70:sc= 0.082 USER MOD Single : A 60 ASN : amide:sc= -0.0446 X(o=-0.045,f=-0.47) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 60:sc= 1.59 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.106 K(o=-0.11,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.599 -7.512 -4.765 1.00 9.67 N ATOM 2 CA MET A 1 11.453 -7.789 -3.295 1.00 10.38 C ATOM 3 C MET A 1 10.058 -7.980 -2.859 1.00 9.62 C ATOM 4 O MET A 1 9.069 -7.475 -3.445 1.00 9.62 O ATOM 5 CB MET A 1 12.143 -6.666 -2.397 1.00 13.77 C ATOM 6 CG MET A 1 11.300 -5.403 -2.046 1.00 16.29 C ATOM 7 SD MET A 1 12.310 -3.935 -1.616 1.00 17.17 S ATOM 8 CE MET A 1 10.967 -2.831 -1.757 1.00 16.11 C ATOM 0 H1 MET A 1 12.592 -7.289 -4.979 1.00 9.67 H new ATOM 0 H2 MET A 1 11.308 -8.351 -5.307 1.00 9.67 H new ATOM 0 H3 MET A 1 10.998 -6.705 -5.027 1.00 9.67 H new ATOM 0 HA MET A 1 11.973 -8.736 -3.146 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.458 -7.130 -1.462 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.047 -6.335 -2.909 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.661 -5.157 -2.894 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.642 -5.638 -1.209 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.283 -1.833 -1.454 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.625 -2.805 -2.792 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.153 -3.165 -1.114 1.00 16.11 H new ATOM 20 N GLN A 2 9.871 -8.717 -1.729 1.00 9.27 N ATOM 21 CA GLN A 2 8.571 -8.934 -1.119 1.00 9.07 C ATOM 22 C GLN A 2 8.103 -7.882 -0.025 1.00 8.72 C ATOM 23 O GLN A 2 8.923 -7.334 0.689 1.00 8.22 O ATOM 24 CB GLN A 2 8.535 -10.356 -0.560 1.00 14.46 C ATOM 25 CG GLN A 2 7.236 -10.913 0.045 1.00 17.01 C ATOM 26 CD GLN A 2 7.175 -12.446 0.089 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.318 -13.020 1.181 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.971 -13.109 -1.035 1.00 19.49 N ATOM 0 H GLN A 2 10.636 -9.171 -1.229 1.00 9.27 H new ATOM 0 HA GLN A 2 7.845 -8.785 -1.918 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.831 -11.028 -1.365 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.305 -10.421 0.209 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.124 -10.526 1.058 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.390 -10.542 -0.533 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.858 -12.602 -1.913 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.926 -14.128 -1.025 1.00 19.49 H new ATOM 37 N ILE A 3 6.851 -7.573 0.074 1.00 5.87 N ATOM 38 CA ILE A 3 6.250 -6.777 1.075 1.00 5.07 C ATOM 39 C ILE A 3 4.915 -7.366 1.296 1.00 4.01 C ATOM 40 O ILE A 3 4.297 -7.981 0.405 1.00 4.61 O ATOM 41 CB ILE A 3 5.992 -5.274 0.761 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.162 -4.964 -0.518 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.361 -4.535 0.752 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.924 -3.463 -0.798 1.00 10.83 C ATOM 0 H ILE A 3 6.169 -7.905 -0.608 1.00 5.87 H new ATOM 0 HA ILE A 3 6.955 -6.780 1.906 1.00 5.07 H new ATOM 0 HB ILE A 3 5.343 -4.905 1.555 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.671 -5.402 -1.377 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.195 -5.460 -0.434 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.203 -3.479 0.534 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.836 -4.637 1.728 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.005 -4.971 -0.012 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.337 -3.352 -1.710 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.384 -3.018 0.038 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.883 -2.959 -0.920 1.00 10.83 H new ATOM 56 N PHE A 4 4.460 -7.127 2.497 1.00 4.55 N ATOM 57 CA PHE A 4 3.211 -7.574 2.972 1.00 4.68 C ATOM 58 C PHE A 4 2.311 -6.367 3.191 1.00 5.30 C ATOM 59 O PHE A 4 2.831 -5.340 3.581 1.00 5.58 O ATOM 60 CB PHE A 4 3.252 -8.231 4.383 1.00 4.83 C ATOM 61 CG PHE A 4 4.254 -9.391 4.389 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.108 -10.402 3.462 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.509 -9.200 4.929 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.039 -11.379 3.325 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.538 -10.125 4.714 1.00 10.61 C ATOM 66 CZ PHE A 4 6.249 -11.354 3.979 1.00 8.90 C ATOM 0 H PHE A 4 4.985 -6.591 3.188 1.00 4.55 H new ATOM 0 HA PHE A 4 2.875 -8.294 2.226 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.535 -7.490 5.131 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.261 -8.594 4.654 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.232 -10.416 2.831 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.701 -8.322 5.528 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.821 -12.213 2.674 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.533 -9.932 5.087 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.938 -12.185 3.951 1.00 8.90 H new ATOM 76 N VAL A 5 1.010 -6.527 2.888 1.00 4.44 N ATOM 77 CA VAL A 5 0.009 -5.530 3.219 1.00 3.87 C ATOM 78 C VAL A 5 -1.062 -6.242 4.107 1.00 4.93 C ATOM 79 O VAL A 5 -1.592 -7.257 3.720 1.00 6.84 O ATOM 80 CB VAL A 5 -0.521 -4.881 1.976 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.568 -3.816 2.231 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.495 -4.443 0.941 1.00 9.13 C ATOM 0 H VAL A 5 0.638 -7.348 2.411 1.00 4.44 H new ATOM 0 HA VAL A 5 0.418 -4.698 3.792 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.023 -5.724 1.502 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.899 -3.397 1.281 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.419 -4.259 2.748 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.140 -3.025 2.847 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.020 -3.990 0.094 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.175 -3.715 1.384 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.063 -5.309 0.599 1.00 9.13 H new ATOM 92 N LYS A 6 -1.273 -5.721 5.346 1.00 6.04 N ATOM 93 CA LYS A 6 -2.295 -6.265 6.248 1.00 6.12 C ATOM 94 C LYS A 6 -3.574 -5.502 6.188 1.00 6.57 C ATOM 95 O LYS A 6 -3.691 -4.258 6.301 1.00 5.76 O ATOM 96 CB LYS A 6 -1.846 -6.380 7.723 1.00 7.45 C ATOM 97 CG LYS A 6 -0.613 -7.263 7.943 1.00 11.12 C ATOM 98 CD LYS A 6 -0.862 -8.813 7.775 1.00 14.54 C ATOM 99 CE LYS A 6 -1.683 -9.305 8.909 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.767 -10.800 8.845 1.00 20.55 N ATOM 0 H LYS A 6 -0.749 -4.934 5.729 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.456 -7.276 5.874 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.635 -5.381 8.105 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.673 -6.778 8.312 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.164 -6.957 7.242 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.228 -7.079 8.946 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.370 -9.011 6.831 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.089 -9.344 7.743 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.241 -8.994 9.855 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.682 -8.871 8.866 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.742 -11.102 9.043 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.491 -11.123 7.896 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.126 -11.214 9.551 1.00 20.55 H new ATOM 114 N THR A 7 -4.701 -6.189 5.930 1.00 7.41 N ATOM 115 CA THR A 7 -6.085 -5.639 5.959 1.00 7.48 C ATOM 116 C THR A 7 -6.546 -5.306 7.357 1.00 8.75 C ATOM 117 O THR A 7 -5.993 -5.791 8.312 1.00 8.58 O ATOM 118 CB THR A 7 -7.158 -6.515 5.264 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.435 -7.749 5.947 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.765 -6.895 3.839 1.00 9.17 C ATOM 0 H THR A 7 -4.682 -7.179 5.686 1.00 7.41 H new ATOM 0 HA THR A 7 -5.997 -4.725 5.372 1.00 7.48 H new ATOM 0 HB THR A 7 -8.044 -5.880 5.276 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.120 -8.248 5.455 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.550 -7.508 3.396 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.632 -5.991 3.245 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.832 -7.458 3.857 1.00 9.17 H new ATOM 128 N LEU A 8 -7.651 -4.539 7.431 1.00 9.84 N ATOM 129 CA LEU A 8 -8.448 -4.397 8.652 1.00 14.15 C ATOM 130 C LEU A 8 -8.891 -5.613 9.407 1.00 17.37 C ATOM 131 O LEU A 8 -8.992 -5.569 10.583 1.00 17.01 O ATOM 132 CB LEU A 8 -9.726 -3.499 8.377 1.00 16.63 C ATOM 133 CG LEU A 8 -9.436 -2.122 7.750 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.697 -1.253 7.658 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.378 -1.343 8.518 1.00 18.59 C ATOM 0 H LEU A 8 -8.011 -4.002 6.642 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.712 -3.945 9.316 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.400 -4.046 7.718 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.254 -3.348 9.319 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.065 -2.339 6.748 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.445 -0.292 7.210 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.442 -1.756 7.041 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.102 -1.092 8.657 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.212 -0.381 8.034 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.717 -1.181 9.541 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.446 -1.909 8.530 1.00 18.59 H new ATOM 147 N THR A 9 -9.127 -6.767 8.723 1.00 18.33 N ATOM 148 CA THR A 9 -9.572 -8.010 9.293 1.00 19.24 C ATOM 149 C THR A 9 -8.402 -8.966 9.426 1.00 19.48 C ATOM 150 O THR A 9 -8.586 -10.118 9.829 1.00 23.14 O ATOM 151 CB THR A 9 -10.796 -8.642 8.537 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.658 -8.383 7.140 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.063 -7.905 8.935 1.00 19.70 C ATOM 0 H THR A 9 -8.997 -6.828 7.713 1.00 18.33 H new ATOM 0 HA THR A 9 -9.954 -7.797 10.292 1.00 19.24 H new ATOM 0 HB THR A 9 -10.837 -9.706 8.771 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.416 -8.775 6.658 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.916 -8.339 8.413 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.213 -7.993 10.011 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.971 -6.853 8.667 1.00 19.70 H new ATOM 161 N GLY A 10 -7.152 -8.454 9.187 1.00 19.43 N ATOM 162 CA GLY A 10 -5.999 -9.235 9.502 1.00 18.74 C ATOM 163 C GLY A 10 -5.476 -10.149 8.449 1.00 17.62 C ATOM 164 O GLY A 10 -4.475 -10.785 8.748 1.00 19.74 O ATOM 0 H GLY A 10 -6.962 -7.534 8.791 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.197 -8.552 9.782 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.230 -9.834 10.383 1.00 18.74 H new ATOM 168 N LYS A 11 -6.039 -10.167 7.244 1.00 13.56 N ATOM 169 CA LYS A 11 -5.496 -10.914 6.088 1.00 11.91 C ATOM 170 C LYS A 11 -4.069 -10.388 5.657 1.00 10.18 C ATOM 171 O LYS A 11 -3.790 -9.176 5.585 1.00 9.10 O ATOM 172 CB LYS A 11 -6.422 -10.736 4.884 1.00 13.43 C ATOM 173 CG LYS A 11 -6.212 -11.849 3.869 1.00 16.69 C ATOM 174 CD LYS A 11 -7.348 -11.829 2.772 1.00 17.92 C ATOM 175 CE LYS A 11 -7.082 -10.897 1.587 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.168 -11.133 0.613 1.00 21.93 N ATOM 0 H LYS A 11 -6.897 -9.660 7.029 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.420 -11.958 6.393 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.460 -10.732 5.216 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.234 -9.770 4.415 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.238 -11.734 3.393 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.207 -12.814 4.376 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.487 -12.842 2.395 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.285 -11.534 3.245 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.069 -9.856 1.908 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.109 -11.105 1.141 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.514 -10.221 0.251 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.807 -11.705 -0.177 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.948 -11.639 1.079 1.00 21.93 H new ATOM 190 N THR A 12 -3.163 -11.261 5.328 1.00 9.63 N ATOM 191 CA THR A 12 -1.899 -10.866 4.742 1.00 9.85 C ATOM 192 C THR A 12 -2.102 -10.967 3.199 1.00 11.66 C ATOM 193 O THR A 12 -2.478 -11.963 2.677 1.00 12.33 O ATOM 194 CB THR A 12 -0.823 -11.839 5.189 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.620 -11.799 6.584 1.00 10.91 O ATOM 196 CG2 THR A 12 0.504 -11.426 4.493 1.00 9.63 C ATOM 0 H THR A 12 -3.271 -12.267 5.455 1.00 9.63 H new ATOM 0 HA THR A 12 -1.597 -9.862 5.040 1.00 9.85 H new ATOM 0 HB THR A 12 -1.135 -12.849 4.922 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.078 -12.440 6.831 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.300 -12.107 4.794 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.377 -11.471 3.411 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.767 -10.409 4.785 1.00 9.63 H new ATOM 204 N ILE A 13 -1.699 -9.886 2.506 1.00 10.42 N ATOM 205 CA ILE A 13 -1.649 -9.712 1.083 1.00 11.84 C ATOM 206 C ILE A 13 -0.194 -9.546 0.809 1.00 10.55 C ATOM 207 O ILE A 13 0.577 -8.948 1.536 1.00 11.92 O ATOM 208 CB ILE A 13 -2.328 -8.427 0.513 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.737 -8.249 1.062 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.366 -8.491 -1.034 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.279 -6.854 0.956 1.00 16.46 C ATOM 0 H ILE A 13 -1.376 -9.050 2.992 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.172 -10.552 0.626 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.736 -7.567 0.827 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.407 -8.926 0.532 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.745 -8.549 2.110 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.841 -7.591 -1.424 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.349 -8.561 -1.420 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.934 -9.366 -1.348 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.286 -6.822 1.371 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.636 -6.171 1.511 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.309 -6.554 -0.091 1.00 16.46 H new ATOM 223 N THR A 14 0.373 -10.168 -0.261 1.00 9.39 N ATOM 224 CA THR A 14 1.755 -10.289 -0.446 1.00 9.63 C ATOM 225 C THR A 14 2.016 -9.901 -1.900 1.00 11.20 C ATOM 226 O THR A 14 1.541 -10.492 -2.866 1.00 11.63 O ATOM 227 CB THR A 14 2.293 -11.722 -0.174 1.00 10.38 C ATOM 228 OG1 THR A 14 1.834 -12.271 1.036 1.00 16.30 O ATOM 229 CG2 THR A 14 3.815 -11.608 -0.079 1.00 11.66 C ATOM 0 H THR A 14 -0.175 -10.593 -1.009 1.00 9.39 H new ATOM 0 HA THR A 14 2.274 -9.647 0.266 1.00 9.63 H new ATOM 0 HB THR A 14 1.946 -12.372 -0.977 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.205 -13.171 1.148 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.242 -12.592 0.112 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.210 -11.217 -1.017 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.079 -10.933 0.735 1.00 11.66 H new ATOM 237 N LEU A 15 2.810 -8.824 -2.047 1.00 8.29 N ATOM 238 CA LEU A 15 3.229 -8.173 -3.282 1.00 9.03 C ATOM 239 C LEU A 15 4.672 -8.532 -3.594 1.00 8.59 C ATOM 240 O LEU A 15 5.439 -8.952 -2.690 1.00 7.79 O ATOM 241 CB LEU A 15 2.920 -6.629 -3.269 1.00 11.08 C ATOM 242 CG LEU A 15 1.574 -6.311 -2.598 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.507 -4.813 -2.416 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.382 -6.736 -3.488 1.00 15.27 C ATOM 0 H LEU A 15 3.203 -8.355 -1.231 1.00 8.29 H new ATOM 0 HA LEU A 15 2.634 -8.553 -4.112 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.718 -6.105 -2.744 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.911 -6.253 -4.292 1.00 11.08 H new ATOM 0 HG LEU A 15 1.510 -6.852 -1.654 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.563 -4.546 -1.941 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.335 -4.485 -1.787 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.575 -4.325 -3.388 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.553 -6.496 -2.982 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.428 -6.202 -4.437 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.430 -7.809 -3.672 1.00 15.27 H new ATOM 256 N GLU A 16 5.056 -8.407 -4.851 1.00 11.04 N ATOM 257 CA GLU A 16 6.412 -8.284 -5.340 1.00 11.50 C ATOM 258 C GLU A 16 6.621 -6.923 -5.878 1.00 10.13 C ATOM 259 O GLU A 16 5.777 -6.444 -6.672 1.00 9.83 O ATOM 260 CB GLU A 16 6.610 -9.393 -6.365 1.00 17.22 C ATOM 261 CG GLU A 16 7.922 -9.475 -7.202 1.00 23.33 C ATOM 262 CD GLU A 16 9.069 -9.844 -6.336 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.016 -10.873 -5.570 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.082 -9.103 -6.374 1.00 28.90 O ATOM 0 H GLU A 16 4.376 -8.388 -5.611 1.00 11.04 H new ATOM 0 HA GLU A 16 7.159 -8.405 -4.556 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.506 -10.341 -5.837 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.782 -9.329 -7.071 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.807 -10.212 -7.997 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.115 -8.515 -7.682 1.00 23.33 H new ATOM 271 N VAL A 17 7.602 -6.155 -5.440 1.00 8.99 N ATOM 272 CA VAL A 17 7.732 -4.769 -5.630 1.00 8.85 C ATOM 273 C VAL A 17 9.282 -4.475 -5.787 1.00 8.04 C ATOM 274 O VAL A 17 10.142 -5.257 -5.411 1.00 8.99 O ATOM 275 CB VAL A 17 7.233 -3.889 -4.480 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.686 -3.950 -4.587 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.751 -4.461 -3.069 1.00 10.54 C ATOM 0 H VAL A 17 8.378 -6.541 -4.902 1.00 8.99 H new ATOM 0 HA VAL A 17 7.117 -4.520 -6.495 1.00 8.85 H new ATOM 0 HB VAL A 17 7.602 -2.865 -4.541 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.242 -3.344 -3.797 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.373 -3.566 -5.558 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.354 -4.983 -4.481 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.388 -3.824 -2.263 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.376 -5.475 -2.928 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.841 -4.472 -3.059 1.00 10.54 H new ATOM 287 N GLU A 18 9.627 -3.297 -6.294 1.00 7.29 N ATOM 288 CA GLU A 18 10.934 -2.702 -6.201 1.00 7.08 C ATOM 289 C GLU A 18 10.981 -1.566 -5.238 1.00 6.45 C ATOM 290 O GLU A 18 9.967 -1.030 -4.857 1.00 5.28 O ATOM 291 CB GLU A 18 11.335 -2.231 -7.654 1.00 10.28 C ATOM 292 CG GLU A 18 11.646 -3.329 -8.664 1.00 12.65 C ATOM 293 CD GLU A 18 11.910 -2.718 -10.000 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.909 -2.372 -10.733 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.061 -2.674 -10.467 1.00 18.17 O ATOM 0 H GLU A 18 8.964 -2.712 -6.803 1.00 7.29 H new ATOM 0 HA GLU A 18 11.641 -3.437 -5.817 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.523 -1.622 -8.051 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.209 -1.584 -7.574 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.513 -3.903 -8.337 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.809 -4.025 -8.730 1.00 12.65 H new ATOM 302 N PRO A 19 12.128 -1.082 -4.749 1.00 7.24 N ATOM 303 CA PRO A 19 12.186 -0.012 -3.749 1.00 7.07 C ATOM 304 C PRO A 19 11.774 1.349 -4.401 1.00 6.65 C ATOM 305 O PRO A 19 11.597 2.289 -3.705 1.00 6.37 O ATOM 306 CB PRO A 19 13.622 -0.019 -3.256 1.00 7.61 C ATOM 307 CG PRO A 19 14.450 -0.671 -4.418 1.00 8.16 C ATOM 308 CD PRO A 19 13.446 -1.682 -4.952 1.00 7.49 C ATOM 0 HA PRO A 19 11.496 -0.157 -2.918 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.970 0.992 -3.043 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.719 -0.591 -2.333 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.745 0.057 -5.174 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.363 -1.146 -4.059 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.623 -1.888 -6.008 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.529 -2.632 -4.423 1.00 7.49 H new ATOM 316 N SER A 20 11.712 1.393 -5.784 1.00 6.80 N ATOM 317 CA SER A 20 11.521 2.556 -6.627 1.00 6.28 C ATOM 318 C SER A 20 10.118 2.690 -7.129 1.00 8.45 C ATOM 319 O SER A 20 9.795 3.697 -7.726 1.00 7.26 O ATOM 320 CB SER A 20 12.471 2.566 -7.837 1.00 8.57 C ATOM 321 OG SER A 20 12.622 1.199 -8.317 1.00 11.13 O ATOM 0 H SER A 20 11.804 0.541 -6.338 1.00 6.80 H new ATOM 0 HA SER A 20 11.747 3.403 -5.979 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.072 3.203 -8.627 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.440 2.978 -7.555 1.00 8.57 H new ATOM 0 HG SER A 20 13.224 1.188 -9.090 1.00 11.13 H new ATOM 327 N ASP A 21 9.223 1.771 -6.838 1.00 7.50 N ATOM 328 CA ASP A 21 7.829 1.936 -7.093 1.00 7.70 C ATOM 329 C ASP A 21 7.133 2.999 -6.203 1.00 7.08 C ATOM 330 O ASP A 21 7.371 3.196 -4.990 1.00 8.11 O ATOM 331 CB ASP A 21 7.096 0.612 -7.016 1.00 11.00 C ATOM 332 CG ASP A 21 7.714 -0.428 -7.972 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.137 -0.037 -9.132 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.783 -1.655 -7.633 1.00 14.36 O ATOM 0 H ASP A 21 9.459 0.876 -6.410 1.00 7.50 H new ATOM 0 HA ASP A 21 7.772 2.321 -8.111 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.129 0.234 -5.994 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.046 0.760 -7.267 1.00 11.00 H new ATOM 339 N THR A 22 6.137 3.717 -6.788 1.00 5.37 N ATOM 340 CA THR A 22 5.274 4.554 -5.996 1.00 6.01 C ATOM 341 C THR A 22 4.151 3.791 -5.276 1.00 8.01 C ATOM 342 O THR A 22 3.823 2.644 -5.511 1.00 8.11 O ATOM 343 CB THR A 22 4.559 5.712 -6.728 1.00 8.92 C ATOM 344 OG1 THR A 22 3.617 5.366 -7.693 1.00 10.22 O ATOM 345 CG2 THR A 22 5.566 6.490 -7.604 1.00 9.65 C ATOM 0 H THR A 22 5.935 3.717 -7.788 1.00 5.37 H new ATOM 0 HA THR A 22 6.012 4.962 -5.306 1.00 6.01 H new ATOM 0 HB THR A 22 4.094 6.237 -5.893 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.234 6.180 -8.083 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.051 7.304 -8.115 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.356 6.899 -6.974 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.003 5.817 -8.342 1.00 9.65 H new ATOM 353 N ILE A 23 3.513 4.541 -4.351 1.00 8.32 N ATOM 354 CA ILE A 23 2.347 4.128 -3.528 1.00 9.92 C ATOM 355 C ILE A 23 1.112 3.809 -4.455 1.00 10.01 C ATOM 356 O ILE A 23 0.343 2.901 -4.172 1.00 8.71 O ATOM 357 CB ILE A 23 2.005 5.060 -2.412 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.254 5.527 -1.558 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.903 4.426 -1.469 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.194 4.459 -0.977 1.00 12.30 C ATOM 0 H ILE A 23 3.808 5.496 -4.146 1.00 8.32 H new ATOM 0 HA ILE A 23 2.644 3.215 -3.013 1.00 9.92 H new ATOM 0 HB ILE A 23 1.610 5.957 -2.889 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.853 6.189 -2.184 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.881 6.125 -0.727 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.669 5.122 -0.663 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.001 4.225 -2.047 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.278 3.494 -1.046 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.996 4.944 -0.421 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.633 3.805 -0.309 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.621 3.869 -1.788 1.00 12.30 H new ATOM 372 N GLU A 24 0.898 4.510 -5.557 1.00 9.54 N ATOM 373 CA GLU A 24 -0.108 4.282 -6.552 1.00 11.81 C ATOM 374 C GLU A 24 0.051 2.952 -7.308 1.00 11.14 C ATOM 375 O GLU A 24 -0.915 2.226 -7.504 1.00 10.62 O ATOM 376 CB GLU A 24 -0.269 5.411 -7.479 1.00 19.24 C ATOM 377 CG GLU A 24 -1.577 5.328 -8.369 1.00 27.76 C ATOM 378 CD GLU A 24 -1.617 6.373 -9.444 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.796 7.635 -9.096 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.654 5.911 -10.608 1.00 36.51 O ATOM 0 H GLU A 24 1.478 5.317 -5.786 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.034 4.199 -5.983 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.289 6.339 -6.907 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.602 5.459 -8.133 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.637 4.340 -8.826 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.453 5.437 -7.730 1.00 27.76 H new ATOM 387 N ASN A 25 1.304 2.588 -7.715 1.00 9.43 N ATOM 388 CA ASN A 25 1.706 1.350 -8.412 1.00 10.96 C ATOM 389 C ASN A 25 1.427 0.154 -7.592 1.00 9.68 C ATOM 390 O ASN A 25 0.833 -0.825 -8.094 1.00 9.33 O ATOM 391 CB ASN A 25 3.200 1.410 -8.790 1.00 16.78 C ATOM 392 CG ASN A 25 3.715 0.402 -9.835 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.270 -0.659 -9.507 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.508 0.781 -11.062 1.00 24.70 N ATOM 0 H ASN A 25 2.104 3.199 -7.549 1.00 9.43 H new ATOM 0 HA ASN A 25 1.114 1.271 -9.324 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.413 2.413 -9.159 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.782 1.275 -7.878 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.810 0.190 -11.836 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.044 1.670 -11.250 1.00 24.70 H new ATOM 401 N VAL A 26 1.672 0.226 -6.322 1.00 6.52 N ATOM 402 CA VAL A 26 1.119 -0.738 -5.270 1.00 5.53 C ATOM 403 C VAL A 26 -0.393 -0.828 -5.111 1.00 4.42 C ATOM 404 O VAL A 26 -0.927 -1.924 -5.040 1.00 3.40 O ATOM 405 CB VAL A 26 1.806 -0.364 -3.945 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.331 -1.210 -2.786 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.287 -0.557 -4.190 1.00 8.12 C ATOM 0 H VAL A 26 2.268 0.951 -5.922 1.00 6.52 H new ATOM 0 HA VAL A 26 1.348 -1.746 -5.615 1.00 5.53 H new ATOM 0 HB VAL A 26 1.566 0.661 -3.663 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.848 -0.904 -1.876 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.257 -1.078 -2.655 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.545 -2.259 -2.990 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.841 -0.308 -3.285 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.479 -1.596 -4.459 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.609 0.094 -5.003 1.00 8.12 H new ATOM 417 N LYS A 27 -1.137 0.281 -5.071 1.00 2.64 N ATOM 418 CA LYS A 27 -2.571 0.289 -4.951 1.00 4.14 C ATOM 419 C LYS A 27 -3.143 -0.417 -6.150 1.00 5.58 C ATOM 420 O LYS A 27 -3.999 -1.300 -6.046 1.00 4.11 O ATOM 421 CB LYS A 27 -3.209 1.761 -4.797 1.00 3.97 C ATOM 422 CG LYS A 27 -2.817 2.362 -3.447 1.00 7.45 C ATOM 423 CD LYS A 27 -3.515 3.732 -3.213 1.00 9.02 C ATOM 424 CE LYS A 27 -3.235 4.215 -1.794 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.625 5.607 -1.639 1.00 15.47 N ATOM 0 H LYS A 27 -0.733 1.216 -5.124 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.831 -0.227 -4.027 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.861 2.404 -5.605 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.295 1.706 -4.879 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.088 1.672 -2.647 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.735 2.491 -3.404 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.153 4.464 -3.935 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.589 3.635 -3.369 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.780 3.598 -1.080 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.175 4.102 -1.569 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.016 6.061 -0.928 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.522 6.100 -2.549 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.616 5.657 -1.329 1.00 15.47 H new ATOM 439 N ALA A 28 -2.524 -0.233 -7.306 1.00 6.61 N ATOM 440 CA ALA A 28 -2.877 -0.869 -8.503 1.00 7.74 C ATOM 441 C ALA A 28 -2.654 -2.394 -8.501 1.00 9.17 C ATOM 442 O ALA A 28 -3.433 -3.153 -9.027 1.00 11.45 O ATOM 443 CB ALA A 28 -2.044 -0.259 -9.665 1.00 7.68 C ATOM 0 H ALA A 28 -1.730 0.398 -7.408 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.947 -0.705 -8.627 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.312 -0.749 -10.601 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.252 0.808 -9.741 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.982 -0.408 -9.469 1.00 7.68 H new ATOM 449 N LYS A 29 -1.548 -2.807 -7.832 1.00 8.96 N ATOM 450 CA LYS A 29 -1.134 -4.175 -7.598 1.00 7.90 C ATOM 451 C LYS A 29 -2.080 -4.840 -6.524 1.00 6.92 C ATOM 452 O LYS A 29 -2.516 -5.930 -6.785 1.00 6.87 O ATOM 453 CB LYS A 29 0.401 -4.245 -7.334 1.00 10.28 C ATOM 454 CG LYS A 29 1.015 -5.649 -7.529 1.00 14.94 C ATOM 455 CD LYS A 29 2.485 -5.566 -7.557 1.00 19.69 C ATOM 456 CE LYS A 29 3.139 -5.342 -8.919 1.00 22.63 C ATOM 457 NZ LYS A 29 4.571 -5.121 -8.803 1.00 24.98 N ATOM 0 H LYS A 29 -0.895 -2.137 -7.425 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.262 -4.793 -8.487 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.905 -3.545 -8.000 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.598 -3.913 -6.315 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.697 -6.308 -6.721 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.651 -6.086 -8.459 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.792 -4.755 -6.896 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.885 -6.489 -7.136 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.956 -6.207 -9.556 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.677 -4.483 -9.407 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.046 -5.468 -9.660 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.757 -4.104 -8.691 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.935 -5.633 -7.974 1.00 24.98 H new ATOM 471 N ILE A 30 -2.551 -4.078 -5.487 1.00 4.57 N ATOM 472 CA ILE A 30 -3.568 -4.524 -4.548 1.00 5.58 C ATOM 473 C ILE A 30 -4.937 -4.756 -5.208 1.00 7.26 C ATOM 474 O ILE A 30 -5.689 -5.635 -4.801 1.00 9.46 O ATOM 475 CB ILE A 30 -3.616 -3.637 -3.341 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.280 -3.617 -2.502 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.755 -4.122 -2.484 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.198 -2.479 -1.484 1.00 2.00 C ATOM 0 H ILE A 30 -2.216 -3.133 -5.300 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.273 -5.511 -4.192 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.755 -2.610 -3.678 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.179 -4.567 -1.977 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.435 -3.539 -3.186 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.827 -3.502 -1.590 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.686 -4.058 -3.046 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.577 -5.158 -2.194 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.250 -2.537 -0.950 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.265 -1.522 -2.002 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.021 -2.566 -0.774 1.00 2.00 H new ATOM 490 N GLN A 31 -5.315 -3.959 -6.230 1.00 7.06 N ATOM 491 CA GLN A 31 -6.520 -4.200 -6.964 1.00 8.67 C ATOM 492 C GLN A 31 -6.475 -5.510 -7.779 1.00 10.90 C ATOM 493 O GLN A 31 -7.503 -6.150 -8.089 1.00 9.63 O ATOM 494 CB GLN A 31 -6.658 -2.908 -7.894 1.00 9.12 C ATOM 495 CG GLN A 31 -7.900 -2.974 -8.804 1.00 10.76 C ATOM 496 CD GLN A 31 -8.007 -1.785 -9.726 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.103 -1.178 -9.828 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.928 -1.470 -10.469 1.00 14.76 N ATOM 0 H GLN A 31 -4.784 -3.148 -6.546 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.380 -4.341 -6.309 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.715 -2.017 -7.269 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.764 -2.809 -8.509 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.863 -3.887 -9.398 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.796 -3.032 -8.186 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.059 -1.990 -10.352 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.981 -0.711 -11.148 1.00 14.76 H new ATOM 507 N ASP A 32 -5.301 -5.973 -8.244 1.00 10.93 N ATOM 508 CA ASP A 32 -5.051 -7.178 -8.931 1.00 14.01 C ATOM 509 C ASP A 32 -5.311 -8.289 -7.970 1.00 14.04 C ATOM 510 O ASP A 32 -5.852 -9.322 -8.252 1.00 13.39 O ATOM 511 CB ASP A 32 -3.632 -7.131 -9.508 1.00 18.01 C ATOM 512 CG ASP A 32 -3.339 -8.376 -10.389 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.019 -8.568 -11.382 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.414 -9.177 -10.123 1.00 25.17 O ATOM 0 H ASP A 32 -4.444 -5.434 -8.117 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.704 -7.338 -9.789 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.509 -6.225 -10.102 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.908 -7.080 -8.695 1.00 18.01 H new ATOM 519 N LYS A 33 -4.800 -8.114 -6.699 1.00 14.22 N ATOM 520 CA LYS A 33 -4.915 -9.135 -5.622 1.00 14.00 C ATOM 521 C LYS A 33 -6.416 -9.255 -5.201 1.00 12.37 C ATOM 522 O LYS A 33 -6.992 -10.333 -4.984 1.00 12.17 O ATOM 523 CB LYS A 33 -3.982 -8.794 -4.433 1.00 18.62 C ATOM 524 CG LYS A 33 -2.464 -8.840 -4.762 1.00 24.00 C ATOM 525 CD LYS A 33 -1.922 -10.313 -4.908 1.00 27.61 C ATOM 526 CE LYS A 33 -0.453 -10.289 -5.350 1.00 27.64 C ATOM 527 NZ LYS A 33 0.044 -11.655 -5.269 1.00 30.06 N ATOM 0 H LYS A 33 -4.307 -7.270 -6.409 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.586 -10.107 -5.989 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.230 -7.797 -4.069 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.184 -9.490 -3.619 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.280 -8.295 -5.688 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.909 -8.329 -3.975 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.016 -10.840 -3.959 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.521 -10.859 -5.637 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.364 -9.907 -6.367 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.131 -9.629 -4.709 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.697 -11.740 -4.464 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.755 -12.308 -5.137 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.545 -11.895 -6.148 1.00 30.06 H new ATOM 541 N GLU A 34 -7.049 -8.099 -5.023 1.00 10.11 N ATOM 542 CA GLU A 34 -8.181 -7.914 -4.216 1.00 10.07 C ATOM 543 C GLU A 34 -9.325 -7.218 -4.837 1.00 9.32 C ATOM 544 O GLU A 34 -10.422 -7.248 -4.224 1.00 11.61 O ATOM 545 CB GLU A 34 -7.860 -7.054 -2.971 1.00 14.77 C ATOM 546 CG GLU A 34 -6.799 -7.722 -2.050 1.00 18.75 C ATOM 547 CD GLU A 34 -7.205 -9.094 -1.471 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.387 -9.209 -1.138 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.364 -10.041 -1.459 1.00 25.19 O ATOM 0 H GLU A 34 -6.744 -7.238 -5.477 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.457 -8.945 -3.996 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.497 -6.077 -3.291 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.775 -6.884 -2.404 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.875 -7.843 -2.615 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.581 -7.046 -1.223 1.00 18.75 H new ATOM 556 N GLY A 35 -9.247 -6.651 -6.065 1.00 7.22 N ATOM 557 CA GLY A 35 -10.368 -6.030 -6.792 1.00 6.29 C ATOM 558 C GLY A 35 -10.754 -4.624 -6.323 1.00 6.93 C ATOM 559 O GLY A 35 -11.737 -4.052 -6.814 1.00 7.41 O ATOM 0 H GLY A 35 -8.372 -6.615 -6.589 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.112 -5.984 -7.851 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.240 -6.677 -6.703 1.00 6.29 H new ATOM 563 N ILE A 36 -9.989 -3.979 -5.383 1.00 5.86 N ATOM 564 CA ILE A 36 -10.430 -2.720 -4.781 1.00 6.07 C ATOM 565 C ILE A 36 -9.851 -1.627 -5.661 1.00 6.36 C ATOM 566 O ILE A 36 -8.636 -1.531 -5.794 1.00 6.18 O ATOM 567 CB ILE A 36 -9.762 -2.457 -3.400 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.066 -3.689 -2.504 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.317 -1.150 -2.781 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.207 -3.795 -1.292 1.00 9.49 C ATOM 0 H ILE A 36 -9.088 -4.318 -5.047 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.515 -2.748 -4.680 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.684 -2.327 -3.498 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.110 -3.648 -2.192 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.947 -4.594 -3.099 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.843 -0.975 -1.815 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.104 -0.313 -3.446 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.395 -1.241 -2.645 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.487 -4.682 -0.724 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.162 -3.871 -1.592 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.343 -2.909 -0.671 1.00 9.49 H new ATOM 582 N PRO A 37 -10.524 -0.601 -6.252 1.00 8.65 N ATOM 583 CA PRO A 37 -9.999 0.591 -6.950 1.00 9.18 C ATOM 584 C PRO A 37 -9.052 1.399 -5.997 1.00 9.85 C ATOM 585 O PRO A 37 -9.416 1.571 -4.814 1.00 8.51 O ATOM 586 CB PRO A 37 -11.202 1.327 -7.448 1.00 11.42 C ATOM 587 CG PRO A 37 -12.306 0.311 -7.574 1.00 9.27 C ATOM 588 CD PRO A 37 -12.002 -0.609 -6.385 1.00 8.33 C ATOM 0 HA PRO A 37 -9.363 0.361 -7.805 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.484 2.122 -6.757 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.997 1.798 -8.409 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.294 0.766 -7.500 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.270 -0.220 -8.525 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.481 -0.247 -5.475 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.376 -1.618 -6.562 1.00 8.33 H new ATOM 596 N PRO A 38 -7.892 1.886 -6.484 1.00 8.71 N ATOM 597 CA PRO A 38 -6.895 2.587 -5.674 1.00 9.08 C ATOM 598 C PRO A 38 -7.445 3.741 -4.838 1.00 9.28 C ATOM 599 O PRO A 38 -6.929 4.046 -3.742 1.00 6.50 O ATOM 600 CB PRO A 38 -5.971 3.136 -6.794 1.00 10.31 C ATOM 601 CG PRO A 38 -5.890 1.997 -7.777 1.00 10.81 C ATOM 602 CD PRO A 38 -7.317 1.433 -7.785 1.00 12.00 C ATOM 0 HA PRO A 38 -6.437 1.940 -4.926 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.387 4.033 -7.253 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.987 3.403 -6.407 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.588 2.341 -8.766 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.163 1.247 -7.464 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.892 1.813 -8.629 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.316 0.346 -7.864 1.00 12.00 H new ATOM 610 N ASP A 39 -8.493 4.442 -5.276 1.00 11.20 N ATOM 611 CA ASP A 39 -9.095 5.557 -4.614 1.00 14.96 C ATOM 612 C ASP A 39 -9.882 5.090 -3.404 1.00 13.99 C ATOM 613 O ASP A 39 -10.160 5.869 -2.488 1.00 13.75 O ATOM 614 CB ASP A 39 -9.990 6.312 -5.609 1.00 24.16 C ATOM 615 CG ASP A 39 -9.046 7.035 -6.538 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.590 6.449 -7.569 1.00 35.55 O ATOM 617 OD2 ASP A 39 -8.799 8.240 -6.252 1.00 34.22 O ATOM 0 H ASP A 39 -8.957 4.218 -6.156 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.321 6.236 -4.258 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.631 5.624 -6.160 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.645 7.013 -5.092 1.00 24.16 H new ATOM 622 N GLN A 40 -10.212 3.807 -3.299 1.00 11.60 N ATOM 623 CA GLN A 40 -10.864 3.297 -2.090 1.00 10.76 C ATOM 624 C GLN A 40 -9.825 2.693 -1.119 1.00 8.01 C ATOM 625 O GLN A 40 -10.139 2.001 -0.137 1.00 8.96 O ATOM 626 CB GLN A 40 -11.763 2.129 -2.487 1.00 11.14 C ATOM 627 CG GLN A 40 -13.107 2.761 -3.000 1.00 14.85 C ATOM 628 CD GLN A 40 -13.818 1.703 -3.906 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.934 1.978 -5.102 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.200 0.576 -3.350 1.00 18.16 N ATOM 0 H GLN A 40 -10.044 3.108 -4.022 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.403 4.122 -1.624 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.295 1.525 -3.265 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.943 1.470 -1.637 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.745 3.035 -2.160 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.910 3.674 -3.562 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.066 0.430 -2.349 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.630 -0.153 -3.919 1.00 18.16 H new ATOM 639 N GLN A 41 -8.523 2.864 -1.343 1.00 6.52 N ATOM 640 CA GLN A 41 -7.435 2.353 -0.569 1.00 3.87 C ATOM 641 C GLN A 41 -6.649 3.488 0.046 1.00 4.79 C ATOM 642 O GLN A 41 -6.295 4.442 -0.634 1.00 6.34 O ATOM 643 CB GLN A 41 -6.501 1.530 -1.423 1.00 4.20 C ATOM 644 CG GLN A 41 -7.203 0.344 -2.150 1.00 3.20 C ATOM 645 CD GLN A 41 -6.076 -0.317 -3.021 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.910 -0.169 -2.603 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.449 -0.955 -4.116 1.00 7.13 N ATOM 0 H GLN A 41 -8.195 3.410 -2.139 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.857 1.723 0.214 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.037 2.178 -2.167 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.700 1.138 -0.797 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.619 -0.367 -1.436 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.029 0.693 -2.770 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.438 -1.013 -4.361 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.748 -1.390 -4.717 1.00 7.13 H new ATOM 656 N ARG A 42 -6.306 3.284 1.316 1.00 5.73 N ATOM 657 CA ARG A 42 -5.378 4.114 2.080 1.00 6.97 C ATOM 658 C ARG A 42 -4.384 3.242 2.829 1.00 7.15 C ATOM 659 O ARG A 42 -4.740 2.263 3.548 1.00 7.33 O ATOM 660 CB ARG A 42 -6.141 5.107 3.062 1.00 13.23 C ATOM 661 CG ARG A 42 -5.317 5.696 4.203 1.00 21.27 C ATOM 662 CD ARG A 42 -6.127 6.791 4.962 1.00 26.14 C ATOM 663 NE ARG A 42 -6.344 8.000 4.059 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.969 9.094 4.507 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.726 9.069 5.564 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.842 10.254 3.866 1.00 36.39 N ATOM 0 H ARG A 42 -6.681 2.508 1.861 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.825 4.736 1.376 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.544 5.930 2.471 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.991 4.577 3.492 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.028 4.905 4.895 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.396 6.126 3.809 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.088 6.388 5.281 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.592 7.091 5.863 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.007 7.974 3.097 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.857 8.197 6.077 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.189 9.921 5.880 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.265 10.313 3.027 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.322 11.084 4.214 1.00 36.39 H new ATOM 680 N LEU A 43 -3.064 3.570 2.655 1.00 4.65 N ATOM 681 CA LEU A 43 -1.969 2.685 3.007 1.00 3.51 C ATOM 682 C LEU A 43 -1.237 3.394 4.115 1.00 5.56 C ATOM 683 O LEU A 43 -1.062 4.609 4.062 1.00 4.19 O ATOM 684 CB LEU A 43 -1.020 2.365 1.875 1.00 3.74 C ATOM 685 CG LEU A 43 -1.618 1.688 0.631 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.601 1.197 -0.345 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.335 0.390 1.174 1.00 6.41 C ATOM 0 H LEU A 43 -2.759 4.462 2.265 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.371 1.713 3.293 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.545 3.294 1.559 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.233 1.720 2.266 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.249 2.415 0.120 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.105 0.733 -1.193 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.002 2.035 -0.695 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.044 0.464 0.139 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.788 -0.150 0.343 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.604 -0.250 1.667 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.109 0.673 1.888 1.00 6.41 H new ATOM 699 N ILE A 44 -0.860 2.637 5.130 1.00 4.58 N ATOM 700 CA ILE A 44 -0.116 3.168 6.298 1.00 5.55 C ATOM 701 C ILE A 44 1.227 2.312 6.330 1.00 5.46 C ATOM 702 O ILE A 44 1.179 1.128 6.059 1.00 6.04 O ATOM 703 CB ILE A 44 -0.885 2.871 7.613 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.295 3.528 7.803 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.034 3.173 8.910 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.370 5.099 7.673 1.00 13.90 C ATOM 0 H ILE A 44 -1.052 1.637 5.184 1.00 4.58 H new ATOM 0 HA ILE A 44 0.037 4.244 6.219 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.064 1.803 7.487 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.974 3.093 7.070 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.670 3.250 8.788 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.627 2.945 9.796 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.865 2.557 8.907 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.248 4.226 8.923 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.398 5.428 7.825 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.727 5.557 8.425 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.037 5.398 6.679 1.00 13.90 H new ATOM 718 N PHE A 45 2.387 2.927 6.626 1.00 6.75 N ATOM 719 CA PHE A 45 3.537 2.204 6.948 1.00 4.70 C ATOM 720 C PHE A 45 4.094 2.803 8.209 1.00 6.34 C ATOM 721 O PHE A 45 4.269 4.023 8.269 1.00 5.45 O ATOM 722 CB PHE A 45 4.620 2.225 5.829 1.00 5.51 C ATOM 723 CG PHE A 45 5.866 1.498 6.223 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.899 0.159 6.556 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.089 2.165 6.192 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.097 -0.475 6.916 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.282 1.529 6.413 1.00 6.64 C ATOM 728 CZ PHE A 45 8.280 0.214 6.862 1.00 6.84 C ATOM 0 H PHE A 45 2.509 3.940 6.637 1.00 6.75 H new ATOM 0 HA PHE A 45 3.264 1.156 7.072 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.211 1.775 4.924 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.868 3.259 5.587 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.983 -0.413 6.539 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.097 3.225 5.986 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.087 -1.507 7.236 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.215 2.045 6.240 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.202 -0.260 7.165 1.00 6.84 H new ATOM 738 N ALA A 46 4.346 1.913 9.199 1.00 6.53 N ATOM 739 CA ALA A 46 4.929 2.243 10.467 1.00 7.15 C ATOM 740 C ALA A 46 4.449 3.491 11.218 1.00 9.00 C ATOM 741 O ALA A 46 5.206 4.475 11.456 1.00 11.15 O ATOM 742 CB ALA A 46 6.423 2.217 10.310 1.00 8.99 C ATOM 0 H ALA A 46 4.132 0.920 9.107 1.00 6.53 H new ATOM 0 HA ALA A 46 4.556 1.475 11.144 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.893 2.465 11.262 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.739 1.222 9.998 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.722 2.946 9.557 1.00 8.99 H new ATOM 748 N GLY A 47 3.112 3.574 11.468 1.00 9.35 N ATOM 749 CA GLY A 47 2.497 4.756 11.991 1.00 11.68 C ATOM 750 C GLY A 47 2.220 5.898 11.033 1.00 11.14 C ATOM 751 O GLY A 47 1.677 6.872 11.488 1.00 13.93 O ATOM 0 H GLY A 47 2.460 2.807 11.302 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.551 4.466 12.447 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.133 5.137 12.790 1.00 11.68 H new ATOM 755 N LYS A 48 2.636 5.799 9.808 1.00 10.47 N ATOM 756 CA LYS A 48 2.654 6.956 8.891 1.00 8.82 C ATOM 757 C LYS A 48 1.879 6.755 7.651 1.00 7.68 C ATOM 758 O LYS A 48 2.153 5.809 6.922 1.00 6.47 O ATOM 759 CB LYS A 48 4.101 7.335 8.586 1.00 9.74 C ATOM 760 CG LYS A 48 4.459 8.713 8.071 1.00 14.14 C ATOM 761 CD LYS A 48 4.146 9.793 9.158 1.00 16.32 C ATOM 762 CE LYS A 48 4.900 9.731 10.469 1.00 20.04 C ATOM 763 NZ LYS A 48 6.314 10.199 10.348 1.00 23.92 N ATOM 0 H LYS A 48 2.976 4.931 9.393 1.00 10.47 H new ATOM 0 HA LYS A 48 2.152 7.777 9.403 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.671 7.180 9.502 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.471 6.616 7.855 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.516 8.747 7.807 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.897 8.927 7.162 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.328 10.772 8.716 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.081 9.738 9.384 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.383 10.341 11.209 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.892 8.706 10.839 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.781 10.135 11.275 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.820 9.602 9.663 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.326 11.186 10.022 1.00 23.92 H new ATOM 777 N GLN A 49 0.825 7.635 7.411 1.00 8.89 N ATOM 778 CA GLN A 49 -0.001 7.636 6.196 1.00 7.18 C ATOM 779 C GLN A 49 0.801 7.944 4.980 1.00 8.23 C ATOM 780 O GLN A 49 1.758 8.680 5.078 1.00 9.70 O ATOM 781 CB GLN A 49 -1.123 8.635 6.466 1.00 11.67 C ATOM 782 CG GLN A 49 -2.279 8.629 5.421 1.00 15.82 C ATOM 783 CD GLN A 49 -3.416 9.507 5.947 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.079 9.259 6.993 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.713 10.601 5.154 1.00 20.67 N ATOM 0 H GLN A 49 0.551 8.355 8.080 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.419 6.652 5.982 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.543 8.429 7.450 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.695 9.637 6.505 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.924 9.005 4.461 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.633 7.612 5.254 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.166 10.785 4.313 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.479 11.224 5.410 1.00 20.67 H new ATOM 794 N LEU A 50 0.368 7.337 3.796 1.00 6.51 N ATOM 795 CA LEU A 50 1.253 7.354 2.624 1.00 7.41 C ATOM 796 C LEU A 50 0.516 8.068 1.518 1.00 8.27 C ATOM 797 O LEU A 50 -0.668 7.982 1.228 1.00 8.34 O ATOM 798 CB LEU A 50 1.674 5.965 2.080 1.00 7.13 C ATOM 799 CG LEU A 50 2.202 4.968 3.154 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.694 3.756 2.429 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.454 5.531 3.948 1.00 9.11 C ATOM 0 H LEU A 50 -0.530 6.870 3.666 1.00 6.51 H new ATOM 0 HA LEU A 50 2.173 7.842 2.945 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.818 5.514 1.577 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.448 6.107 1.326 1.00 7.13 H new ATOM 0 HG LEU A 50 1.390 4.776 3.856 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.074 3.031 3.149 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.874 3.312 1.864 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.493 4.041 1.745 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.780 4.795 4.683 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.267 5.732 3.250 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.177 6.454 4.457 1.00 9.11 H new ATOM 813 N GLU A 51 1.364 8.840 0.783 1.00 9.43 N ATOM 814 CA GLU A 51 0.943 9.682 -0.344 1.00 11.90 C ATOM 815 C GLU A 51 1.292 8.950 -1.687 1.00 11.49 C ATOM 816 O GLU A 51 2.462 8.626 -1.945 1.00 9.88 O ATOM 817 CB GLU A 51 1.633 11.071 -0.349 1.00 16.56 C ATOM 818 CG GLU A 51 1.447 11.918 0.967 1.00 26.06 C ATOM 819 CD GLU A 51 0.043 12.366 1.146 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.392 13.403 0.593 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.731 11.739 1.910 1.00 33.44 O ATOM 0 H GLU A 51 2.366 8.887 0.968 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.130 9.844 -0.241 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.700 10.928 -0.522 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.248 11.647 -1.190 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.750 11.322 1.828 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.104 12.787 0.934 1.00 26.06 H new ATOM 828 N ASP A 52 0.277 8.812 -2.574 1.00 12.71 N ATOM 829 CA ASP A 52 0.257 8.156 -3.864 1.00 16.56 C ATOM 830 C ASP A 52 1.431 8.395 -4.837 1.00 15.83 C ATOM 831 O ASP A 52 1.838 7.420 -5.487 1.00 17.21 O ATOM 832 CB ASP A 52 -1.115 8.445 -4.498 1.00 21.05 C ATOM 833 CG ASP A 52 -2.287 8.229 -3.560 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.635 9.190 -2.806 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.912 7.114 -3.585 1.00 28.37 O ATOM 0 H ASP A 52 -0.638 9.208 -2.360 1.00 12.71 H new ATOM 0 HA ASP A 52 0.413 7.096 -3.663 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.131 9.476 -4.851 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.241 7.807 -5.373 1.00 21.05 H new ATOM 840 N GLY A 53 1.969 9.658 -5.033 1.00 15.00 N ATOM 841 CA GLY A 53 2.990 10.034 -5.956 1.00 11.77 C ATOM 842 C GLY A 53 4.412 9.801 -5.543 1.00 11.10 C ATOM 843 O GLY A 53 5.334 9.985 -6.297 1.00 11.25 O ATOM 0 H GLY A 53 1.643 10.456 -4.488 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.817 9.495 -6.888 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.872 11.095 -6.175 1.00 11.77 H new ATOM 847 N ARG A 54 4.619 9.249 -4.307 1.00 8.53 N ATOM 848 CA ARG A 54 5.936 9.108 -3.690 1.00 9.05 C ATOM 849 C ARG A 54 6.348 7.696 -3.735 1.00 8.96 C ATOM 850 O ARG A 54 5.472 6.853 -3.788 1.00 11.60 O ATOM 851 CB ARG A 54 6.062 9.667 -2.285 1.00 7.97 C ATOM 852 CG ARG A 54 5.328 11.031 -2.003 1.00 9.62 C ATOM 853 CD ARG A 54 5.699 11.729 -0.664 1.00 12.20 C ATOM 854 NE ARG A 54 4.838 12.932 -0.552 1.00 18.23 N ATOM 855 CZ ARG A 54 4.921 13.819 0.462 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.962 13.831 1.288 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.869 14.604 0.666 1.00 23.38 N ATOM 0 H ARG A 54 3.860 8.894 -3.726 1.00 8.53 H new ATOM 0 HA ARG A 54 6.610 9.727 -4.282 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.679 8.923 -1.586 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.121 9.797 -2.063 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.546 11.716 -2.822 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.253 10.853 -2.014 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.536 11.058 0.179 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.753 12.006 -0.652 1.00 12.20 H new ATOM 0 HE ARG A 54 4.145 13.098 -1.282 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.720 13.160 1.163 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.003 14.511 2.047 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.047 14.520 0.068 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.884 15.291 1.420 1.00 23.38 H new ATOM 871 N THR A 55 7.660 7.405 -3.668 1.00 9.05 N ATOM 872 CA THR A 55 8.217 6.057 -3.777 1.00 9.03 C ATOM 873 C THR A 55 8.337 5.309 -2.454 1.00 8.15 C ATOM 874 O THR A 55 8.299 5.903 -1.392 1.00 5.91 O ATOM 875 CB THR A 55 9.618 5.951 -4.414 1.00 11.15 C ATOM 876 OG1 THR A 55 10.700 6.551 -3.714 1.00 11.95 O ATOM 877 CG2 THR A 55 9.527 6.721 -5.732 1.00 11.71 C ATOM 0 H THR A 55 8.373 8.122 -3.533 1.00 9.05 H new ATOM 0 HA THR A 55 7.468 5.610 -4.431 1.00 9.03 H new ATOM 0 HB THR A 55 9.839 4.885 -4.461 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.566 7.521 -3.674 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.491 6.687 -6.240 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.766 6.267 -6.367 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.259 7.758 -5.530 1.00 11.71 H new ATOM 885 N LEU A 56 8.460 3.932 -2.532 1.00 6.91 N ATOM 886 CA LEU A 56 8.691 3.096 -1.348 1.00 8.29 C ATOM 887 C LEU A 56 9.945 3.466 -0.611 1.00 8.05 C ATOM 888 O LEU A 56 9.887 3.478 0.618 1.00 10.17 O ATOM 889 CB LEU A 56 8.746 1.586 -1.867 1.00 6.60 C ATOM 890 CG LEU A 56 7.431 0.996 -2.510 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.566 -0.543 -2.561 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.138 1.410 -1.751 1.00 8.64 C ATOM 0 H LEU A 56 8.400 3.409 -3.405 1.00 6.91 H new ATOM 0 HA LEU A 56 7.888 3.241 -0.626 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.545 1.511 -2.604 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.026 0.950 -1.027 1.00 6.60 H new ATOM 0 HG LEU A 56 7.327 1.410 -3.513 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.667 -0.973 -3.003 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.432 -0.812 -3.166 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.695 -0.931 -1.550 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.270 0.972 -2.244 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.190 1.053 -0.722 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.046 2.496 -1.754 1.00 8.64 H new ATOM 904 N SER A 57 11.011 3.809 -1.320 1.00 8.92 N ATOM 905 CA SER A 57 12.260 4.424 -0.739 1.00 9.00 C ATOM 906 C SER A 57 11.965 5.684 0.026 1.00 9.44 C ATOM 907 O SER A 57 12.636 5.824 1.067 1.00 10.91 O ATOM 908 CB SER A 57 13.272 4.746 -1.836 1.00 10.32 C ATOM 909 OG SER A 57 14.497 5.257 -1.296 1.00 13.59 O ATOM 0 H SER A 57 11.063 3.678 -2.330 1.00 8.92 H new ATOM 0 HA SER A 57 12.676 3.685 -0.054 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.478 3.846 -2.416 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.844 5.477 -2.522 1.00 10.32 H new ATOM 0 HG SER A 57 15.121 5.450 -2.026 1.00 13.59 H new ATOM 915 N ASP A 58 10.992 6.496 -0.411 1.00 9.11 N ATOM 916 CA ASP A 58 10.749 7.761 0.223 1.00 7.91 C ATOM 917 C ASP A 58 10.131 7.659 1.562 1.00 9.12 C ATOM 918 O ASP A 58 10.076 8.594 2.300 1.00 8.61 O ATOM 919 CB ASP A 58 9.744 8.581 -0.581 1.00 8.41 C ATOM 920 CG ASP A 58 10.453 9.116 -1.821 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.505 9.834 -1.737 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.916 8.916 -2.986 1.00 11.70 O ATOM 0 H ASP A 58 10.375 6.285 -1.196 1.00 9.11 H new ATOM 0 HA ASP A 58 11.739 8.211 0.291 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.891 7.965 -0.866 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.356 9.403 0.020 1.00 8.41 H new ATOM 927 N TYR A 59 9.724 6.434 1.929 1.00 7.97 N ATOM 928 CA TYR A 59 9.090 6.003 3.152 1.00 8.45 C ATOM 929 C TYR A 59 9.870 4.963 3.883 1.00 10.98 C ATOM 930 O TYR A 59 9.424 4.521 4.967 1.00 12.95 O ATOM 931 CB TYR A 59 7.713 5.478 2.800 1.00 7.94 C ATOM 932 CG TYR A 59 6.743 6.593 2.611 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.342 7.371 3.767 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.228 6.883 1.344 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.381 8.393 3.532 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.333 7.929 1.153 1.00 6.52 C ATOM 937 CZ TYR A 59 4.929 8.663 2.232 1.00 6.76 C ATOM 938 OH TYR A 59 4.135 9.771 2.034 1.00 7.63 O ATOM 0 H TYR A 59 9.853 5.646 1.295 1.00 7.97 H new ATOM 0 HA TYR A 59 9.029 6.857 3.827 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.770 4.884 1.888 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.360 4.816 3.591 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.749 7.185 4.750 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.531 6.283 0.498 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.996 8.966 4.362 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.962 8.158 0.165 1.00 6.52 H new ATOM 0 HH TYR A 59 4.672 10.583 2.150 1.00 7.63 H new ATOM 948 N ASN A 60 11.008 4.512 3.376 1.00 12.38 N ATOM 949 CA ASN A 60 11.849 3.473 3.868 1.00 13.94 C ATOM 950 C ASN A 60 11.102 2.187 3.891 1.00 14.16 C ATOM 951 O ASN A 60 11.207 1.403 4.872 1.00 14.26 O ATOM 952 CB ASN A 60 12.568 3.880 5.225 1.00 19.23 C ATOM 953 CG ASN A 60 13.826 3.012 5.528 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.631 2.810 4.656 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.928 2.444 6.787 1.00 24.09 N ATOM 0 H ASN A 60 11.389 4.919 2.522 1.00 12.38 H new ATOM 0 HA ASN A 60 12.683 3.315 3.185 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.860 4.929 5.175 1.00 19.23 H new ATOM 0 HB3 ASN A 60 11.860 3.785 6.048 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.709 1.826 7.006 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.222 2.644 7.495 1.00 24.09 H new ATOM 962 N ILE A 61 10.440 1.814 2.783 1.00 11.08 N ATOM 963 CA ILE A 61 9.714 0.596 2.599 1.00 11.78 C ATOM 964 C ILE A 61 10.657 -0.284 1.805 1.00 13.74 C ATOM 965 O ILE A 61 11.080 -0.070 0.694 1.00 14.60 O ATOM 966 CB ILE A 61 8.340 0.693 1.969 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.355 1.328 2.958 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.855 -0.643 1.316 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.086 1.908 2.378 1.00 11.42 C ATOM 0 H ILE A 61 10.410 2.408 1.955 1.00 11.08 H new ATOM 0 HA ILE A 61 9.445 0.193 3.576 1.00 11.78 H new ATOM 0 HB ILE A 61 8.400 1.364 1.112 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.078 0.573 3.694 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.876 2.120 3.495 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.864 -0.499 0.885 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.552 -0.939 0.532 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.810 -1.424 2.075 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.477 2.325 3.180 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.337 2.695 1.667 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.527 1.123 1.868 1.00 11.42 H new ATOM 981 N GLN A 62 11.092 -1.364 2.521 1.00 13.97 N ATOM 982 CA GLN A 62 12.210 -2.231 2.098 1.00 15.52 C ATOM 983 C GLN A 62 11.832 -3.679 2.109 1.00 13.94 C ATOM 984 O GLN A 62 10.770 -4.058 2.590 1.00 12.15 O ATOM 985 CB GLN A 62 13.350 -2.162 3.110 1.00 19.53 C ATOM 986 CG GLN A 62 13.929 -0.723 3.361 1.00 26.38 C ATOM 987 CD GLN A 62 14.927 -0.811 4.510 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.570 -0.432 5.631 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.201 -1.238 4.322 1.00 32.71 N ATOM 0 H GLN A 62 10.670 -1.648 3.405 1.00 13.97 H new ATOM 0 HA GLN A 62 12.483 -1.882 1.102 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.998 -2.566 4.059 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.159 -2.808 2.768 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.416 -0.346 2.462 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.127 -0.027 3.605 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.503 -1.552 3.400 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.857 -1.245 5.103 1.00 32.71 H new ATOM 998 N LYS A 63 12.655 -4.623 1.648 1.00 11.73 N ATOM 999 CA LYS A 63 12.383 -6.049 1.587 1.00 11.97 C ATOM 1000 C LYS A 63 11.852 -6.671 2.873 1.00 10.41 C ATOM 1001 O LYS A 63 12.463 -6.570 3.962 1.00 9.59 O ATOM 1002 CB LYS A 63 13.635 -6.794 1.003 1.00 13.73 C ATOM 1003 CG LYS A 63 14.860 -6.875 1.899 1.00 16.98 C ATOM 1004 CD LYS A 63 16.015 -7.732 1.358 1.00 20.19 C ATOM 1005 CE LYS A 63 15.755 -9.227 1.027 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.644 -9.950 2.296 1.00 25.97 N ATOM 0 H LYS A 63 13.581 -4.393 1.288 1.00 11.73 H new ATOM 0 HA LYS A 63 11.541 -6.180 0.907 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.336 -7.809 0.743 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.924 -6.299 0.076 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.230 -5.865 2.073 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.556 -7.274 2.867 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.382 -7.253 0.450 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.823 -7.693 2.088 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.841 -9.336 0.443 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.568 -9.633 0.425 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.469 -10.958 2.107 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.529 -9.847 2.833 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.855 -9.560 2.850 1.00 25.97 H new ATOM 1020 N GLU A 64 10.649 -7.318 2.787 1.00 10.04 N ATOM 1021 CA GLU A 64 9.827 -7.906 3.841 1.00 10.94 C ATOM 1022 C GLU A 64 9.425 -6.936 4.886 1.00 9.74 C ATOM 1023 O GLU A 64 9.438 -7.210 6.091 1.00 9.42 O ATOM 1024 CB GLU A 64 10.371 -9.270 4.453 1.00 18.31 C ATOM 1025 CG GLU A 64 10.372 -10.475 3.410 1.00 24.16 C ATOM 1026 CD GLU A 64 10.810 -11.844 3.982 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.023 -12.019 5.227 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.932 -12.748 3.161 1.00 31.72 O ATOM 0 H GLU A 64 10.205 -7.442 1.877 1.00 10.04 H new ATOM 0 HA GLU A 64 8.918 -8.193 3.312 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.386 -9.116 4.820 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.759 -9.544 5.313 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.369 -10.577 2.997 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.033 -10.217 2.583 1.00 24.16 H new ATOM 1035 N SER A 65 9.049 -5.728 4.481 1.00 6.85 N ATOM 1036 CA SER A 65 8.303 -4.779 5.326 1.00 6.90 C ATOM 1037 C SER A 65 6.799 -5.023 5.441 1.00 4.72 C ATOM 1038 O SER A 65 6.140 -5.466 4.484 1.00 3.91 O ATOM 1039 CB SER A 65 8.435 -3.336 4.805 1.00 7.28 C ATOM 1040 OG SER A 65 9.778 -2.911 4.774 1.00 10.56 O ATOM 0 H SER A 65 9.252 -5.368 3.548 1.00 6.85 H new ATOM 0 HA SER A 65 8.761 -4.935 6.303 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.010 -3.271 3.803 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.856 -2.666 5.441 1.00 7.28 H new ATOM 0 HG SER A 65 10.294 -3.499 4.183 1.00 10.56 H new ATOM 1046 N THR A 66 6.180 -4.728 6.608 1.00 4.48 N ATOM 1047 CA THR A 66 4.717 -4.911 6.745 1.00 3.80 C ATOM 1048 C THR A 66 3.976 -3.577 6.587 1.00 4.60 C ATOM 1049 O THR A 66 4.104 -2.733 7.499 1.00 5.33 O ATOM 1050 CB THR A 66 4.264 -5.547 8.031 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.723 -6.898 8.041 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.714 -5.578 8.119 1.00 3.40 C ATOM 0 H THR A 66 6.651 -4.375 7.441 1.00 4.48 H new ATOM 0 HA THR A 66 4.469 -5.605 5.942 1.00 3.80 H new ATOM 0 HB THR A 66 4.661 -4.972 8.867 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.441 -7.333 8.872 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.412 -6.043 9.058 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.327 -4.560 8.077 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.314 -6.153 7.284 1.00 3.40 H new ATOM 1060 N LEU A 67 3.246 -3.339 5.450 1.00 4.17 N ATOM 1061 CA LEU A 67 2.369 -2.182 5.160 1.00 3.85 C ATOM 1062 C LEU A 67 1.051 -2.490 5.662 1.00 3.80 C ATOM 1063 O LEU A 67 0.652 -3.623 5.853 1.00 5.54 O ATOM 1064 CB LEU A 67 2.157 -1.907 3.634 1.00 7.18 C ATOM 1065 CG LEU A 67 3.370 -1.329 2.908 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.537 -2.207 2.834 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.863 -0.919 1.467 1.00 11.66 C ATOM 0 H LEU A 67 3.264 -3.998 4.671 1.00 4.17 H new ATOM 0 HA LEU A 67 2.851 -1.317 5.616 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.872 -2.840 3.148 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.320 -1.218 3.517 1.00 7.18 H new ATOM 0 HG LEU A 67 3.743 -0.481 3.481 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.340 -1.700 2.299 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.871 -2.454 3.842 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.271 -3.123 2.306 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.690 -0.497 0.897 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.480 -1.800 0.952 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.069 -0.178 1.558 1.00 11.66 H new ATOM 1079 N HIS A 68 0.211 -1.505 5.971 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.137 -1.751 6.418 1.00 4.17 C ATOM 1081 C HIS A 68 -2.188 -1.035 5.494 1.00 5.32 C ATOM 1082 O HIS A 68 -1.837 -0.088 4.762 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.393 -1.252 7.855 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.869 -2.261 8.874 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.633 -3.222 9.582 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.453 -2.490 9.366 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.803 -3.784 10.490 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.463 -3.385 10.417 1.00 16.30 N ATOM 0 H HIS A 68 0.456 -0.517 5.915 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.252 -2.834 6.380 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.905 -0.289 8.004 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.461 -1.095 8.007 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.338 -2.019 8.964 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.143 -4.503 11.220 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.251 -3.671 10.997 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.396 -1.606 5.444 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.410 -1.154 4.515 1.00 3.97 C ATOM 1098 C LEU A 69 -5.734 -0.894 5.247 1.00 5.07 C ATOM 1099 O LEU A 69 -6.286 -1.727 5.965 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.571 -2.242 3.456 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.829 -2.054 2.454 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.725 -0.724 1.574 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.759 -3.254 1.408 1.00 9.96 C ATOM 0 H LEU A 69 -3.685 -2.381 6.040 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.116 -0.214 4.048 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.658 -2.285 2.862 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.670 -3.204 3.959 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.736 -2.016 3.057 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.595 -0.651 0.921 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.690 0.145 2.231 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.819 -0.758 0.969 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.589 -3.174 0.706 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.817 -3.207 0.862 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.823 -4.204 1.939 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.224 0.342 5.015 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.472 0.935 5.491 1.00 6.26 C ATOM 1117 C VAL A 70 -8.358 1.270 4.291 1.00 9.22 C ATOM 1118 O VAL A 70 -8.054 2.107 3.459 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.209 2.201 6.291 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.520 2.922 6.809 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.333 1.839 7.474 1.00 8.54 C ATOM 0 H VAL A 70 -5.703 1.002 4.437 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.970 0.216 6.142 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.722 2.910 5.622 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.246 3.816 7.370 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.141 3.203 5.958 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.077 2.244 7.456 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.130 2.733 8.064 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.845 1.103 8.094 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.393 1.420 7.116 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.472 0.649 4.226 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.446 1.083 3.202 1.00 16.06 C ATOM 1133 C LEU A 71 -11.021 2.513 3.329 1.00 18.09 C ATOM 1134 O LEU A 71 -11.160 2.978 4.482 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.641 0.075 3.151 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.112 -1.250 2.771 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.272 -2.310 2.582 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.220 -1.333 1.517 1.00 19.57 C ATOM 0 H LEU A 71 -9.759 -0.129 4.820 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.857 1.099 2.285 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.136 0.023 4.121 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.388 0.407 2.430 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.467 -1.469 3.622 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.843 -3.272 2.303 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.824 -2.416 3.516 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.949 -1.973 1.797 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.906 -2.365 1.362 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.781 -0.990 0.648 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.341 -0.703 1.653 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.214 3.208 2.212 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.525 4.626 2.229 1.00 25.83 C ATOM 1152 C ARG A 72 -12.824 5.023 1.494 1.00 27.74 C ATOM 1153 O ARG A 72 -12.850 4.911 0.288 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.381 5.435 1.590 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.455 6.951 1.917 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.282 7.788 1.345 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.672 9.252 1.322 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.874 10.167 0.769 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.801 9.843 0.040 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.142 11.440 1.017 1.00 35.02 N ATOM 0 H ARG A 72 -11.159 2.804 1.277 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.661 4.854 3.286 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.426 5.040 1.937 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.408 5.300 0.509 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.392 7.349 1.528 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.480 7.076 3.000 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.389 7.648 1.955 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.037 7.450 0.338 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.558 9.542 1.736 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.565 8.862 -0.112 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.219 10.576 -0.364 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.933 11.688 1.611 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.557 12.172 0.614 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.892 5.425 2.187 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.160 5.830 1.539 1.00 30.76 C ATOM 1176 C LEU A 73 -15.083 7.176 0.872 1.00 32.18 C ATOM 1177 O LEU A 73 -14.231 8.010 1.163 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.318 5.876 2.582 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.740 4.563 3.287 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.900 4.894 4.275 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.281 3.448 2.414 1.00 29.11 C ATOM 0 H LEU A 73 -13.912 5.482 3.205 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.351 5.078 0.773 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.037 6.590 3.356 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.198 6.279 2.081 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.813 4.200 3.732 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.215 3.983 4.784 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.555 5.621 5.011 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.742 5.310 3.721 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.537 2.590 3.036 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.172 3.795 1.891 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.524 3.156 1.686 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.853 7.346 -0.257 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.851 8.529 -1.088 1.00 35.33 C ATOM 1195 C ARG A 74 -16.277 9.870 -0.320 1.00 36.22 C ATOM 1196 O ARG A 74 -17.108 9.830 0.568 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.720 8.394 -2.348 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.353 7.138 -3.202 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.069 7.325 -4.016 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.904 6.052 -4.730 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.113 5.864 -5.767 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.442 6.827 -6.299 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.057 4.622 -6.258 1.00 41.93 N ATOM 0 H ARG A 74 -16.495 6.627 -0.592 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.805 8.616 -1.382 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.769 8.336 -2.057 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.608 9.289 -2.959 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.237 6.278 -2.543 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.177 6.912 -3.879 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.156 8.162 -4.709 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.215 7.533 -3.371 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.443 5.252 -4.398 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.514 7.770 -5.918 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.839 6.646 -7.101 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.610 3.879 -5.830 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.461 4.417 -7.060 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.650 10.996 -0.750 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.970 12.337 -0.283 1.00 36.07 C ATOM 1219 C GLY A 75 -15.344 12.601 1.051 1.00 36.16 C ATOM 1220 O GLY A 75 -15.818 13.503 1.761 1.00 36.26 O ATOM 0 H GLY A 75 -14.900 10.979 -1.441 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.618 13.072 -1.007 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.051 12.453 -0.211 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.320 11.790 1.431 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.614 11.906 2.730 1.00 36.19 C ATOM 1226 C GLY A 76 -12.157 11.377 2.630 1.00 36.20 C ATOM 1227 O GLY A 76 -12.043 10.191 2.307 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.211 12.147 2.833 1.00 0.00 O ATOM 0 H GLY A 76 -13.963 11.038 0.842 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.604 12.948 3.049 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.155 11.345 3.492 1.00 36.19 H new TER 1232 GLY A 76