USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot -75:sc= 1.91 USER MOD Set 1.2: A 57 SER OG : rot -21:sc= 1.25 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.673 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.751 K(o=1.4,f=0.39) USER MOD Single : A 1 MET CE :methyl 179:sc= 0 (180deg=-0.00315) USER MOD Single : A 1 MET N :NH3+ -162:sc= 1.81 (180deg=1.39) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0282 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= 1.14 (180deg=-0.768!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 44:sc= 0.0205 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0153 USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 1.91 (180deg=1.62) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= -0.0114 (180deg=-0.144) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 41 GLN : amide:sc= 0.768 K(o=0.77,f=-5.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00148 K(o=-0.0015,f=-0.8) USER MOD Single : A 59 TYR OH : rot 15:sc= -0.178 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.785 K(o=0.79,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 87:sc= 1.22 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.65 K(o=0.65,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.131 -7.004 -4.168 1.00 9.67 N ATOM 2 CA MET A 1 11.815 -7.028 -2.743 1.00 10.38 C ATOM 3 C MET A 1 10.367 -7.377 -2.424 1.00 9.62 C ATOM 4 O MET A 1 9.379 -6.934 -3.068 1.00 9.62 O ATOM 5 CB MET A 1 12.027 -5.526 -2.353 1.00 13.77 C ATOM 6 CG MET A 1 11.846 -5.186 -0.857 1.00 16.29 C ATOM 7 SD MET A 1 12.425 -3.535 -0.320 1.00 17.17 S ATOM 8 CE MET A 1 11.222 -2.515 -1.181 1.00 16.11 C ATOM 0 H1 MET A 1 13.161 -7.064 -4.296 1.00 9.67 H new ATOM 0 H2 MET A 1 11.676 -7.812 -4.638 1.00 9.67 H new ATOM 0 H3 MET A 1 11.782 -6.118 -4.586 1.00 9.67 H new ATOM 0 HA MET A 1 12.415 -7.776 -2.224 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.032 -5.231 -2.654 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.330 -4.919 -2.931 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.787 -5.272 -0.613 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.371 -5.939 -0.270 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.408 -1.465 -0.956 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.310 -2.677 -2.255 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.217 -2.783 -0.855 1.00 16.11 H new ATOM 20 N GLN A 2 10.105 -8.108 -1.431 1.00 9.27 N ATOM 21 CA GLN A 2 8.804 -8.591 -1.014 1.00 9.07 C ATOM 22 C GLN A 2 8.334 -7.592 0.125 1.00 8.72 C ATOM 23 O GLN A 2 9.045 -7.228 1.027 1.00 8.22 O ATOM 24 CB GLN A 2 8.820 -10.042 -0.581 1.00 14.46 C ATOM 25 CG GLN A 2 7.476 -10.631 -0.037 1.00 17.01 C ATOM 26 CD GLN A 2 7.633 -12.058 0.379 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.475 -12.540 1.186 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.811 -12.937 -0.214 1.00 19.49 N ATOM 0 H GLN A 2 10.845 -8.433 -0.808 1.00 9.27 H new ATOM 0 HA GLN A 2 8.096 -8.597 -1.843 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.137 -10.647 -1.431 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.579 -10.157 0.193 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.135 -10.039 0.812 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.707 -10.557 -0.806 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.108 -12.611 -0.877 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.889 -13.932 -0.002 1.00 19.49 H new ATOM 37 N ILE A 3 7.089 -7.175 -0.046 1.00 5.87 N ATOM 38 CA ILE A 3 6.393 -6.432 0.975 1.00 5.07 C ATOM 39 C ILE A 3 5.184 -7.307 1.434 1.00 4.01 C ATOM 40 O ILE A 3 4.752 -8.222 0.676 1.00 4.61 O ATOM 41 CB ILE A 3 6.053 -4.943 0.613 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.438 -4.886 -0.749 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.342 -4.113 0.646 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.805 -3.492 -1.150 1.00 10.83 C ATOM 0 H ILE A 3 6.543 -7.344 -0.891 1.00 5.87 H new ATOM 0 HA ILE A 3 7.060 -6.265 1.821 1.00 5.07 H new ATOM 0 HB ILE A 3 5.344 -4.538 1.335 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.200 -5.145 -1.484 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.662 -5.649 -0.811 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.114 -3.077 0.395 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.778 -4.158 1.644 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.051 -4.514 -0.078 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.387 -3.558 -2.154 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.015 -3.235 -0.444 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.576 -2.722 -1.128 1.00 10.83 H new ATOM 56 N PHE A 4 4.630 -6.997 2.636 1.00 4.55 N ATOM 57 CA PHE A 4 3.418 -7.707 3.155 1.00 4.68 C ATOM 58 C PHE A 4 2.425 -6.558 3.413 1.00 5.30 C ATOM 59 O PHE A 4 2.710 -5.458 3.798 1.00 5.58 O ATOM 60 CB PHE A 4 3.729 -8.415 4.560 1.00 4.83 C ATOM 61 CG PHE A 4 4.530 -9.703 4.401 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.908 -9.721 4.407 1.00 8.34 C ATOM 63 CD2 PHE A 4 3.908 -10.929 4.362 1.00 6.69 C ATOM 64 CE1 PHE A 4 6.644 -10.869 4.215 1.00 10.61 C ATOM 65 CE2 PHE A 4 4.655 -12.154 4.441 1.00 9.10 C ATOM 66 CZ PHE A 4 6.056 -12.148 4.253 1.00 8.90 C ATOM 0 H PHE A 4 4.991 -6.274 3.258 1.00 4.55 H new ATOM 0 HA PHE A 4 3.064 -8.475 2.467 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.281 -7.724 5.197 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.790 -8.635 5.068 1.00 4.83 H new ATOM 0 HD1 PHE A 4 6.435 -8.792 4.570 1.00 8.34 H new ATOM 0 HD2 PHE A 4 2.833 -10.972 4.270 1.00 6.69 H new ATOM 0 HE1 PHE A 4 7.705 -10.786 4.030 1.00 10.61 H new ATOM 0 HE2 PHE A 4 4.144 -13.083 4.645 1.00 9.10 H new ATOM 0 HZ PHE A 4 6.632 -13.056 4.147 1.00 8.90 H new ATOM 76 N VAL A 5 1.192 -6.813 3.101 1.00 4.44 N ATOM 77 CA VAL A 5 0.089 -5.889 3.350 1.00 3.87 C ATOM 78 C VAL A 5 -0.961 -6.618 4.235 1.00 4.93 C ATOM 79 O VAL A 5 -1.470 -7.642 3.784 1.00 6.84 O ATOM 80 CB VAL A 5 -0.584 -5.344 2.134 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.398 -4.097 2.619 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.495 -4.849 1.126 1.00 9.13 C ATOM 0 H VAL A 5 0.901 -7.683 2.656 1.00 4.44 H new ATOM 0 HA VAL A 5 0.527 -5.020 3.841 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.211 -6.096 1.655 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.917 -3.649 1.772 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.126 -4.407 3.368 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.718 -3.366 3.055 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.007 -4.450 0.237 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.096 -4.068 1.591 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.139 -5.682 0.844 1.00 9.13 H new ATOM 92 N LYS A 6 -1.232 -6.117 5.425 1.00 6.04 N ATOM 93 CA LYS A 6 -2.144 -6.754 6.332 1.00 6.12 C ATOM 94 C LYS A 6 -3.390 -5.921 6.484 1.00 6.57 C ATOM 95 O LYS A 6 -3.355 -4.679 6.567 1.00 5.76 O ATOM 96 CB LYS A 6 -1.458 -7.096 7.627 1.00 7.45 C ATOM 97 CG LYS A 6 -2.207 -7.979 8.572 1.00 11.12 C ATOM 98 CD LYS A 6 -1.231 -8.693 9.539 1.00 14.54 C ATOM 99 CE LYS A 6 -0.311 -7.852 10.443 1.00 18.84 C ATOM 100 NZ LYS A 6 0.395 -8.700 11.465 1.00 20.55 N ATOM 0 H LYS A 6 -0.821 -5.255 5.783 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.472 -7.710 5.923 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.509 -7.577 7.392 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.224 -6.165 8.144 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.924 -7.387 9.141 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.779 -8.719 8.012 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.825 -9.337 10.187 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.594 -9.344 8.939 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.426 -7.333 9.830 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.900 -7.087 10.949 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.005 -8.098 12.054 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.308 -9.175 12.067 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.977 -9.414 10.982 1.00 20.55 H new ATOM 114 N THR A 7 -4.556 -6.523 6.439 1.00 7.41 N ATOM 115 CA THR A 7 -5.741 -5.785 6.133 1.00 7.48 C ATOM 116 C THR A 7 -6.588 -5.368 7.392 1.00 8.75 C ATOM 117 O THR A 7 -6.100 -5.335 8.534 1.00 8.58 O ATOM 118 CB THR A 7 -6.652 -6.491 5.114 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.282 -7.644 5.661 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.758 -6.972 3.956 1.00 9.17 C ATOM 0 H THR A 7 -4.701 -7.518 6.611 1.00 7.41 H new ATOM 0 HA THR A 7 -5.354 -4.872 5.681 1.00 7.48 H new ATOM 0 HB THR A 7 -7.425 -5.789 4.802 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.852 -8.059 4.980 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.370 -7.480 3.210 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.264 -6.115 3.498 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.006 -7.662 4.339 1.00 9.17 H new ATOM 128 N LEU A 8 -7.854 -4.907 7.260 1.00 9.84 N ATOM 129 CA LEU A 8 -8.796 -4.471 8.287 1.00 14.15 C ATOM 130 C LEU A 8 -9.202 -5.690 9.149 1.00 17.37 C ATOM 131 O LEU A 8 -9.168 -5.685 10.336 1.00 17.01 O ATOM 132 CB LEU A 8 -10.112 -3.836 7.681 1.00 16.63 C ATOM 133 CG LEU A 8 -11.076 -3.285 8.803 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.375 -2.408 9.920 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.083 -2.397 8.099 1.00 18.59 C ATOM 0 H LEU A 8 -8.271 -4.828 6.333 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.294 -3.705 8.879 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.844 -3.025 7.003 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.637 -4.586 7.089 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.501 -4.148 9.316 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.120 -2.077 10.644 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.616 -3.004 10.427 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.906 -1.539 9.459 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.779 -1.986 8.830 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.561 -1.582 7.597 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.634 -2.983 7.363 1.00 18.59 H new ATOM 147 N THR A 9 -9.379 -6.834 8.474 1.00 18.33 N ATOM 148 CA THR A 9 -9.663 -8.177 9.161 1.00 19.24 C ATOM 149 C THR A 9 -8.406 -9.068 9.259 1.00 19.48 C ATOM 150 O THR A 9 -8.355 -10.230 9.598 1.00 23.14 O ATOM 151 CB THR A 9 -10.742 -9.024 8.524 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.645 -9.069 7.132 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.143 -8.332 8.748 1.00 19.70 C ATOM 0 H THR A 9 -9.338 -6.894 7.457 1.00 18.33 H new ATOM 0 HA THR A 9 -10.012 -7.857 10.143 1.00 19.24 H new ATOM 0 HB THR A 9 -10.635 -10.013 8.968 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.364 -9.630 6.772 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.925 -8.938 8.291 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.335 -8.237 9.817 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.137 -7.342 8.291 1.00 19.70 H new ATOM 161 N GLY A 10 -7.259 -8.462 8.890 1.00 19.43 N ATOM 162 CA GLY A 10 -5.946 -9.064 9.057 1.00 18.74 C ATOM 163 C GLY A 10 -5.586 -10.269 8.161 1.00 17.62 C ATOM 164 O GLY A 10 -4.767 -11.104 8.526 1.00 19.74 O ATOM 0 H GLY A 10 -7.232 -7.535 8.466 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.199 -8.288 8.891 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.852 -9.380 10.096 1.00 18.74 H new ATOM 168 N LYS A 11 -6.011 -10.302 6.860 1.00 13.56 N ATOM 169 CA LYS A 11 -5.487 -11.122 5.756 1.00 11.91 C ATOM 170 C LYS A 11 -4.093 -10.590 5.464 1.00 10.18 C ATOM 171 O LYS A 11 -3.895 -9.381 5.593 1.00 9.10 O ATOM 172 CB LYS A 11 -6.407 -10.951 4.494 1.00 13.43 C ATOM 173 CG LYS A 11 -6.094 -11.885 3.281 1.00 16.69 C ATOM 174 CD LYS A 11 -7.139 -11.635 2.145 1.00 17.92 C ATOM 175 CE LYS A 11 -7.060 -12.666 0.930 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.047 -12.397 -0.105 1.00 21.93 N ATOM 0 H LYS A 11 -6.782 -9.710 6.550 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.461 -12.181 6.012 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.440 -11.119 4.798 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.338 -9.917 4.157 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.087 -11.693 2.911 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.125 -12.928 3.595 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.140 -11.676 2.575 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.000 -10.626 1.757 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.062 -12.629 0.492 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.204 -13.678 1.309 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.569 -13.270 -0.322 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.711 -11.670 0.229 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.567 -12.059 -0.963 1.00 21.93 H new ATOM 190 N THR A 12 -3.126 -11.406 5.131 1.00 9.63 N ATOM 191 CA THR A 12 -1.837 -10.965 4.695 1.00 9.85 C ATOM 192 C THR A 12 -1.776 -11.309 3.252 1.00 11.66 C ATOM 193 O THR A 12 -2.092 -12.416 2.760 1.00 12.33 O ATOM 194 CB THR A 12 -0.644 -11.648 5.384 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.797 -13.075 5.389 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.598 -11.270 6.829 1.00 9.63 C ATOM 0 H THR A 12 -3.222 -12.421 5.158 1.00 9.63 H new ATOM 0 HA THR A 12 -1.746 -9.905 4.931 1.00 9.85 H new ATOM 0 HB THR A 12 0.247 -11.337 4.838 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.025 -13.485 5.831 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.251 -11.760 7.306 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.491 -10.189 6.919 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.520 -11.585 7.317 1.00 9.63 H new ATOM 204 N ILE A 13 -1.401 -10.345 2.441 1.00 10.42 N ATOM 205 CA ILE A 13 -1.164 -10.531 1.020 1.00 11.84 C ATOM 206 C ILE A 13 0.342 -10.207 0.833 1.00 10.55 C ATOM 207 O ILE A 13 0.845 -9.349 1.498 1.00 11.92 O ATOM 208 CB ILE A 13 -2.052 -9.737 0.109 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.928 -8.196 0.341 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.436 -10.317 0.138 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.686 -7.395 -0.733 1.00 16.46 C ATOM 0 H ILE A 13 -1.248 -9.387 2.755 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.417 -11.550 0.726 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.718 -9.830 -0.924 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.319 -7.944 1.327 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.876 -7.910 0.333 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.085 -9.743 -0.523 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.403 -11.354 -0.197 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.826 -10.276 1.155 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.576 -6.328 -0.537 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.277 -7.627 -1.716 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.743 -7.661 -0.707 1.00 16.46 H new ATOM 223 N THR A 14 0.985 -10.862 -0.092 1.00 9.39 N ATOM 224 CA THR A 14 2.417 -10.653 -0.336 1.00 9.63 C ATOM 225 C THR A 14 2.590 -9.991 -1.686 1.00 11.20 C ATOM 226 O THR A 14 1.920 -10.406 -2.624 1.00 11.63 O ATOM 227 CB THR A 14 3.242 -11.954 -0.486 1.00 10.38 C ATOM 228 OG1 THR A 14 2.482 -12.975 -1.103 1.00 16.30 O ATOM 229 CG2 THR A 14 3.572 -12.456 0.926 1.00 11.66 C ATOM 0 H THR A 14 0.552 -11.554 -0.703 1.00 9.39 H new ATOM 0 HA THR A 14 2.761 -10.081 0.526 1.00 9.63 H new ATOM 0 HB THR A 14 4.126 -11.739 -1.086 1.00 10.38 H new ATOM 0 HG1 THR A 14 1.987 -12.601 -1.861 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.155 -13.375 0.859 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.149 -11.698 1.456 1.00 11.66 H new ATOM 0 HG23 THR A 14 2.647 -12.652 1.468 1.00 11.66 H new ATOM 237 N LEU A 15 3.438 -8.948 -1.804 1.00 8.29 N ATOM 238 CA LEU A 15 3.616 -8.270 -3.095 1.00 9.03 C ATOM 239 C LEU A 15 5.120 -8.155 -3.322 1.00 8.59 C ATOM 240 O LEU A 15 5.890 -7.649 -2.524 1.00 7.79 O ATOM 241 CB LEU A 15 3.092 -6.857 -2.919 1.00 11.08 C ATOM 242 CG LEU A 15 1.572 -6.714 -2.570 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.233 -5.264 -2.342 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.605 -7.328 -3.576 1.00 15.27 C ATOM 0 H LEU A 15 3.995 -8.568 -1.039 1.00 8.29 H new ATOM 0 HA LEU A 15 3.116 -8.795 -3.909 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.670 -6.375 -2.131 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.284 -6.305 -3.839 1.00 11.08 H new ATOM 0 HG LEU A 15 1.434 -7.297 -1.660 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.174 -5.172 -2.100 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.829 -4.876 -1.516 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.450 -4.693 -3.245 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.419 -7.172 -3.238 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.742 -6.854 -4.548 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.800 -8.397 -3.663 1.00 15.27 H new ATOM 256 N GLU A 16 5.540 -8.623 -4.559 1.00 11.04 N ATOM 257 CA GLU A 16 6.865 -8.531 -5.110 1.00 11.50 C ATOM 258 C GLU A 16 7.055 -7.210 -5.898 1.00 10.13 C ATOM 259 O GLU A 16 6.420 -7.024 -6.948 1.00 9.83 O ATOM 260 CB GLU A 16 7.103 -9.676 -6.170 1.00 17.22 C ATOM 261 CG GLU A 16 8.490 -9.695 -6.853 1.00 23.33 C ATOM 262 CD GLU A 16 9.721 -9.769 -5.958 1.00 26.99 C ATOM 263 OE1 GLU A 16 10.190 -10.835 -5.456 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.426 -8.698 -5.881 1.00 28.90 O ATOM 0 H GLU A 16 4.894 -9.091 -5.195 1.00 11.04 H new ATOM 0 HA GLU A 16 7.551 -8.598 -4.266 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.950 -10.636 -5.677 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.341 -9.590 -6.944 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.518 -10.547 -7.532 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.574 -8.797 -7.465 1.00 23.33 H new ATOM 271 N VAL A 17 7.782 -6.334 -5.282 1.00 8.99 N ATOM 272 CA VAL A 17 8.047 -5.053 -5.861 1.00 8.85 C ATOM 273 C VAL A 17 9.540 -4.633 -5.783 1.00 8.04 C ATOM 274 O VAL A 17 10.379 -5.079 -4.985 1.00 8.99 O ATOM 275 CB VAL A 17 7.188 -3.925 -5.121 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.698 -4.088 -5.271 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.513 -4.069 -3.606 1.00 10.54 C ATOM 0 H VAL A 17 8.208 -6.484 -4.367 1.00 8.99 H new ATOM 0 HA VAL A 17 7.773 -5.145 -6.912 1.00 8.85 H new ATOM 0 HB VAL A 17 7.447 -2.961 -5.559 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.189 -3.283 -4.740 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.432 -4.051 -6.328 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.393 -5.048 -4.854 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.954 -3.322 -3.041 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.232 -5.066 -3.267 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.581 -3.920 -3.447 1.00 10.54 H new ATOM 287 N GLU A 18 10.023 -3.654 -6.611 1.00 7.29 N ATOM 288 CA GLU A 18 11.316 -3.070 -6.441 1.00 7.08 C ATOM 289 C GLU A 18 11.186 -1.839 -5.573 1.00 6.45 C ATOM 290 O GLU A 18 10.045 -1.326 -5.426 1.00 5.28 O ATOM 291 CB GLU A 18 11.951 -2.756 -7.822 1.00 10.28 C ATOM 292 CG GLU A 18 12.016 -4.018 -8.762 1.00 12.65 C ATOM 293 CD GLU A 18 13.031 -5.029 -8.142 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.122 -4.692 -7.673 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.715 -6.245 -8.189 1.00 18.17 O ATOM 0 H GLU A 18 9.499 -3.276 -7.400 1.00 7.29 H new ATOM 0 HA GLU A 18 11.986 -3.770 -5.941 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.374 -1.972 -8.313 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.958 -2.366 -7.674 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.031 -4.475 -8.855 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.330 -3.730 -9.765 1.00 12.65 H new ATOM 302 N PRO A 19 12.267 -1.239 -4.977 1.00 7.24 N ATOM 303 CA PRO A 19 12.218 0.010 -4.176 1.00 7.07 C ATOM 304 C PRO A 19 11.814 1.261 -5.011 1.00 6.65 C ATOM 305 O PRO A 19 11.474 2.339 -4.486 1.00 6.37 O ATOM 306 CB PRO A 19 13.563 0.046 -3.377 1.00 7.61 C ATOM 307 CG PRO A 19 14.495 -0.725 -4.325 1.00 8.16 C ATOM 308 CD PRO A 19 13.569 -1.854 -4.821 1.00 7.49 C ATOM 0 HA PRO A 19 11.405 0.029 -3.450 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.908 1.064 -3.199 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.476 -0.436 -2.403 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.855 -0.101 -5.143 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.374 -1.113 -3.810 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.924 -2.268 -5.765 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.533 -2.676 -4.106 1.00 7.49 H new ATOM 316 N SER A 20 11.817 1.130 -6.353 1.00 6.80 N ATOM 317 CA SER A 20 11.516 2.150 -7.324 1.00 6.28 C ATOM 318 C SER A 20 9.983 2.084 -7.829 1.00 8.45 C ATOM 319 O SER A 20 9.600 2.934 -8.631 1.00 7.26 O ATOM 320 CB SER A 20 12.533 2.130 -8.526 1.00 8.57 C ATOM 321 OG SER A 20 12.655 0.770 -8.948 1.00 11.13 O ATOM 0 H SER A 20 12.048 0.241 -6.796 1.00 6.80 H new ATOM 0 HA SER A 20 11.634 3.108 -6.819 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.176 2.757 -9.343 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.501 2.527 -8.219 1.00 8.57 H new ATOM 0 HG SER A 20 13.281 0.716 -9.700 1.00 11.13 H new ATOM 327 N ASP A 21 9.096 1.267 -7.211 1.00 7.50 N ATOM 328 CA ASP A 21 7.688 1.345 -7.476 1.00 7.70 C ATOM 329 C ASP A 21 7.036 2.379 -6.594 1.00 7.08 C ATOM 330 O ASP A 21 7.399 2.552 -5.458 1.00 8.11 O ATOM 331 CB ASP A 21 7.112 -0.033 -7.242 1.00 11.00 C ATOM 332 CG ASP A 21 7.402 -0.978 -8.359 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.721 -0.866 -9.394 1.00 14.36 O ATOM 334 OD2 ASP A 21 8.366 -1.833 -8.244 1.00 18.03 O ATOM 0 H ASP A 21 9.357 0.555 -6.529 1.00 7.50 H new ATOM 0 HA ASP A 21 7.502 1.656 -8.504 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.517 -0.438 -6.315 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.033 0.047 -7.111 1.00 11.00 H new ATOM 339 N THR A 22 6.068 3.132 -7.235 1.00 5.37 N ATOM 340 CA THR A 22 5.278 4.092 -6.593 1.00 6.01 C ATOM 341 C THR A 22 4.086 3.563 -5.748 1.00 8.01 C ATOM 342 O THR A 22 3.625 2.394 -5.956 1.00 8.11 O ATOM 343 CB THR A 22 4.691 5.236 -7.480 1.00 8.92 C ATOM 344 OG1 THR A 22 3.840 4.760 -8.526 1.00 10.22 O ATOM 345 CG2 THR A 22 5.979 6.002 -8.115 1.00 9.65 C ATOM 0 H THR A 22 5.862 3.038 -8.230 1.00 5.37 H new ATOM 0 HA THR A 22 6.057 4.488 -5.942 1.00 6.01 H new ATOM 0 HB THR A 22 4.064 5.888 -6.873 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.503 5.520 -9.045 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.639 6.819 -8.751 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.598 6.401 -7.311 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.564 5.300 -8.709 1.00 9.65 H new ATOM 353 N ILE A 23 3.499 4.349 -4.815 1.00 8.32 N ATOM 354 CA ILE A 23 2.333 3.948 -4.011 1.00 9.92 C ATOM 355 C ILE A 23 1.114 3.717 -4.921 1.00 10.01 C ATOM 356 O ILE A 23 0.267 2.876 -4.687 1.00 8.71 O ATOM 357 CB ILE A 23 2.167 4.877 -2.831 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.352 4.795 -1.807 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.824 4.606 -2.177 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.724 3.420 -1.254 1.00 12.30 C ATOM 0 H ILE A 23 3.830 5.290 -4.601 1.00 8.32 H new ATOM 0 HA ILE A 23 2.478 2.976 -3.540 1.00 9.92 H new ATOM 0 HB ILE A 23 2.190 5.903 -3.198 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.237 5.214 -2.285 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.110 5.441 -0.963 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.694 5.272 -1.324 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.026 4.781 -2.899 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.786 3.571 -1.839 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.559 3.521 -0.560 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.867 2.994 -0.732 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.012 2.763 -2.075 1.00 12.30 H new ATOM 372 N GLU A 24 0.979 4.407 -6.026 1.00 9.54 N ATOM 373 CA GLU A 24 -0.006 4.193 -7.048 1.00 11.81 C ATOM 374 C GLU A 24 0.104 2.823 -7.695 1.00 11.14 C ATOM 375 O GLU A 24 -0.809 2.036 -7.735 1.00 10.62 O ATOM 376 CB GLU A 24 0.164 5.352 -8.111 1.00 19.24 C ATOM 377 CG GLU A 24 -0.974 5.541 -9.090 1.00 27.76 C ATOM 378 CD GLU A 24 -0.712 6.726 -9.901 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.322 6.879 -10.575 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.524 7.698 -9.887 1.00 34.80 O ATOM 0 H GLU A 24 1.599 5.186 -6.247 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.001 4.216 -6.604 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.311 6.289 -7.574 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.075 5.163 -8.679 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.072 4.662 -9.728 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.917 5.652 -8.554 1.00 27.76 H new ATOM 387 N ASN A 25 1.320 2.476 -8.108 1.00 9.43 N ATOM 388 CA ASN A 25 1.618 1.048 -8.577 1.00 10.96 C ATOM 389 C ASN A 25 1.309 -0.055 -7.534 1.00 9.68 C ATOM 390 O ASN A 25 0.717 -1.139 -7.867 1.00 9.33 O ATOM 391 CB ASN A 25 3.115 0.960 -8.904 1.00 16.78 C ATOM 392 CG ASN A 25 3.423 1.474 -10.353 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.584 0.600 -11.183 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.525 2.741 -10.561 1.00 24.70 N ATOM 0 H ASN A 25 2.117 3.111 -8.143 1.00 9.43 H new ATOM 0 HA ASN A 25 0.968 0.866 -9.433 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.681 1.548 -8.181 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.449 -0.073 -8.806 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.760 3.088 -11.491 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.370 3.398 -9.796 1.00 24.70 H new ATOM 401 N VAL A 26 1.600 0.194 -6.266 1.00 6.52 N ATOM 402 CA VAL A 26 1.293 -0.676 -5.118 1.00 5.53 C ATOM 403 C VAL A 26 -0.206 -0.822 -4.899 1.00 4.42 C ATOM 404 O VAL A 26 -0.736 -1.902 -4.787 1.00 3.40 O ATOM 405 CB VAL A 26 1.965 -0.182 -3.824 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.493 -0.978 -2.560 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.461 -0.436 -4.024 1.00 8.12 C ATOM 0 H VAL A 26 2.081 1.049 -5.985 1.00 6.52 H new ATOM 0 HA VAL A 26 1.702 -1.656 -5.364 1.00 5.53 H new ATOM 0 HB VAL A 26 1.713 0.864 -3.651 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.998 -0.589 -1.676 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.415 -0.866 -2.441 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.737 -2.033 -2.682 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.007 -0.108 -3.140 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.631 -1.501 -4.181 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.811 0.120 -4.894 1.00 8.12 H new ATOM 417 N LYS A 27 -0.996 0.239 -4.895 1.00 2.64 N ATOM 418 CA LYS A 27 -2.431 0.224 -4.866 1.00 4.14 C ATOM 419 C LYS A 27 -3.039 -0.409 -6.090 1.00 5.58 C ATOM 420 O LYS A 27 -3.985 -1.163 -6.053 1.00 4.11 O ATOM 421 CB LYS A 27 -3.052 1.560 -4.672 1.00 3.97 C ATOM 422 CG LYS A 27 -2.798 2.209 -3.288 1.00 7.45 C ATOM 423 CD LYS A 27 -3.607 3.492 -2.978 1.00 9.02 C ATOM 424 CE LYS A 27 -3.422 4.671 -3.918 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.256 5.747 -3.401 1.00 15.47 N ATOM 0 H LYS A 27 -0.619 1.187 -4.913 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.653 -0.386 -3.990 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.679 2.232 -5.445 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.128 1.468 -4.821 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.018 1.470 -2.517 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.737 2.445 -3.210 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.665 3.230 -2.968 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.350 3.819 -1.971 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.376 4.975 -3.957 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.715 4.407 -4.934 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.015 6.636 -3.884 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.257 5.522 -3.570 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.093 5.853 -2.379 1.00 15.47 H new ATOM 439 N ALA A 28 -2.425 -0.203 -7.310 1.00 6.61 N ATOM 440 CA ALA A 28 -2.853 -0.735 -8.554 1.00 7.74 C ATOM 441 C ALA A 28 -2.824 -2.220 -8.590 1.00 9.17 C ATOM 442 O ALA A 28 -3.746 -2.877 -9.100 1.00 11.45 O ATOM 443 CB ALA A 28 -1.945 -0.214 -9.778 1.00 7.68 C ATOM 0 H ALA A 28 -1.586 0.371 -7.400 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.880 -0.386 -8.661 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.308 -0.646 -10.710 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.001 0.873 -9.836 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.910 -0.516 -9.617 1.00 7.68 H new ATOM 449 N LYS A 29 -1.816 -2.832 -7.962 1.00 8.96 N ATOM 450 CA LYS A 29 -1.695 -4.284 -7.769 1.00 7.90 C ATOM 451 C LYS A 29 -2.638 -4.864 -6.696 1.00 6.92 C ATOM 452 O LYS A 29 -3.188 -5.936 -6.852 1.00 6.87 O ATOM 453 CB LYS A 29 -0.258 -4.523 -7.304 1.00 10.28 C ATOM 454 CG LYS A 29 0.266 -6.002 -7.415 1.00 14.94 C ATOM 455 CD LYS A 29 0.421 -6.416 -8.921 1.00 19.69 C ATOM 456 CE LYS A 29 0.865 -7.907 -9.112 1.00 22.63 C ATOM 457 NZ LYS A 29 1.146 -8.097 -10.587 1.00 24.98 N ATOM 0 H LYS A 29 -1.034 -2.315 -7.560 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.960 -4.775 -8.705 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.403 -3.880 -7.886 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.176 -4.207 -6.264 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.225 -6.094 -6.905 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.427 -6.679 -6.915 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -0.528 -6.258 -9.433 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.152 -5.763 -9.397 1.00 19.69 H new ATOM 0 HE2 LYS A 29 1.753 -8.124 -8.519 1.00 22.63 H new ATOM 0 HE3 LYS A 29 0.083 -8.589 -8.777 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 1.445 -9.078 -10.760 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 0.284 -7.897 -11.133 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.902 -7.447 -10.883 1.00 24.98 H new ATOM 471 N ILE A 30 -2.894 -4.126 -5.604 1.00 4.57 N ATOM 472 CA ILE A 30 -3.920 -4.431 -4.637 1.00 5.58 C ATOM 473 C ILE A 30 -5.314 -4.435 -5.296 1.00 7.26 C ATOM 474 O ILE A 30 -6.096 -5.314 -5.000 1.00 9.46 O ATOM 475 CB ILE A 30 -3.858 -3.456 -3.423 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.530 -3.739 -2.681 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.046 -3.578 -2.488 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.295 -2.776 -1.506 1.00 2.00 C ATOM 0 H ILE A 30 -2.370 -3.281 -5.378 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.736 -5.435 -4.254 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.899 -2.430 -3.789 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.536 -4.764 -2.311 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.701 -3.659 -3.384 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.936 -2.870 -1.666 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.963 -3.360 -3.035 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.093 -4.592 -2.090 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.350 -3.019 -1.020 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.260 -1.752 -1.877 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.108 -2.874 -0.787 1.00 2.00 H new ATOM 490 N GLN A 31 -5.617 -3.574 -6.268 1.00 7.06 N ATOM 491 CA GLN A 31 -6.783 -3.674 -7.118 1.00 8.67 C ATOM 492 C GLN A 31 -6.957 -4.997 -7.888 1.00 10.90 C ATOM 493 O GLN A 31 -8.003 -5.576 -7.915 1.00 9.63 O ATOM 494 CB GLN A 31 -6.866 -2.623 -8.161 1.00 9.12 C ATOM 495 CG GLN A 31 -8.239 -2.560 -8.909 1.00 10.76 C ATOM 496 CD GLN A 31 -8.130 -1.568 -10.089 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.275 -1.701 -10.968 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.969 -0.536 -10.084 1.00 14.76 N ATOM 0 H GLN A 31 -5.034 -2.766 -6.485 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.564 -3.575 -6.364 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.673 -1.655 -7.700 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.075 -2.791 -8.892 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.513 -3.550 -9.274 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.026 -2.244 -8.224 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.667 -0.450 -9.345 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.914 0.169 -10.819 1.00 14.76 H new ATOM 507 N ASP A 32 -5.865 -5.513 -8.553 1.00 10.93 N ATOM 508 CA ASP A 32 -5.852 -6.706 -9.347 1.00 14.01 C ATOM 509 C ASP A 32 -6.058 -7.882 -8.407 1.00 14.04 C ATOM 510 O ASP A 32 -6.804 -8.808 -8.699 1.00 13.39 O ATOM 511 CB ASP A 32 -4.516 -6.888 -10.086 1.00 18.01 C ATOM 512 CG ASP A 32 -4.535 -7.810 -11.279 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.463 -7.776 -12.134 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.530 -8.538 -11.492 1.00 25.17 O ATOM 0 H ASP A 32 -4.953 -5.058 -8.521 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.639 -6.641 -10.099 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.171 -5.908 -10.416 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.780 -7.263 -9.375 1.00 18.01 H new ATOM 519 N LYS A 33 -5.442 -7.893 -7.219 1.00 14.22 N ATOM 520 CA LYS A 33 -5.569 -9.000 -6.261 1.00 14.00 C ATOM 521 C LYS A 33 -6.836 -8.953 -5.429 1.00 12.37 C ATOM 522 O LYS A 33 -7.471 -10.019 -5.251 1.00 12.17 O ATOM 523 CB LYS A 33 -4.353 -8.966 -5.235 1.00 18.62 C ATOM 524 CG LYS A 33 -4.137 -10.199 -4.436 1.00 24.00 C ATOM 525 CD LYS A 33 -2.873 -10.174 -3.595 1.00 27.61 C ATOM 526 CE LYS A 33 -1.489 -10.398 -4.306 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.496 -11.700 -4.982 1.00 30.06 N ATOM 0 H LYS A 33 -4.841 -7.135 -6.894 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.586 -9.905 -6.869 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.440 -8.754 -5.792 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.508 -8.134 -4.547 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.995 -10.350 -3.781 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.096 -11.055 -5.110 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.832 -9.210 -3.088 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.975 -10.936 -2.822 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.305 -9.602 -5.027 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.681 -10.359 -3.575 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.532 -11.935 -5.293 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.836 -12.431 -4.325 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.126 -11.659 -5.809 1.00 30.06 H new ATOM 541 N GLU A 34 -7.239 -7.799 -4.808 1.00 10.11 N ATOM 542 CA GLU A 34 -8.285 -7.811 -3.794 1.00 10.07 C ATOM 543 C GLU A 34 -9.407 -6.969 -4.260 1.00 9.32 C ATOM 544 O GLU A 34 -10.439 -6.865 -3.575 1.00 11.61 O ATOM 545 CB GLU A 34 -7.716 -7.285 -2.474 1.00 14.77 C ATOM 546 CG GLU A 34 -6.759 -8.266 -1.792 1.00 18.75 C ATOM 547 CD GLU A 34 -7.429 -9.570 -1.466 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.392 -9.515 -0.643 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.050 -10.647 -1.954 1.00 21.95 O ATOM 0 H GLU A 34 -6.849 -6.877 -5.004 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.649 -8.825 -3.630 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.192 -6.348 -2.660 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.539 -7.061 -1.796 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.904 -8.450 -2.443 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.372 -7.818 -0.877 1.00 18.75 H new ATOM 556 N GLY A 35 -9.387 -6.418 -5.479 1.00 7.22 N ATOM 557 CA GLY A 35 -10.555 -5.764 -6.071 1.00 6.29 C ATOM 558 C GLY A 35 -10.871 -4.393 -5.647 1.00 6.93 C ATOM 559 O GLY A 35 -11.848 -3.802 -6.093 1.00 7.41 O ATOM 0 H GLY A 35 -8.563 -6.414 -6.080 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.420 -5.755 -7.153 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.426 -6.386 -5.864 1.00 6.29 H new ATOM 563 N ILE A 36 -10.010 -3.820 -4.764 1.00 5.86 N ATOM 564 CA ILE A 36 -10.417 -2.564 -4.135 1.00 6.07 C ATOM 565 C ILE A 36 -10.056 -1.340 -5.026 1.00 6.36 C ATOM 566 O ILE A 36 -8.934 -1.367 -5.571 1.00 6.18 O ATOM 567 CB ILE A 36 -9.699 -2.367 -2.751 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.910 -3.613 -1.920 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.329 -1.096 -2.006 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.187 -3.517 -0.609 1.00 9.49 C ATOM 0 H ILE A 36 -9.097 -4.185 -4.494 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.497 -2.623 -3.999 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.632 -2.199 -2.895 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.975 -3.759 -1.741 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.557 -4.485 -2.470 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.834 -0.955 -1.045 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.188 -0.207 -2.621 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.394 -1.260 -1.845 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.357 -4.426 -0.033 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.119 -3.396 -0.790 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.559 -2.659 -0.050 1.00 9.49 H new ATOM 582 N PRO A 37 -10.879 -0.335 -5.304 1.00 8.65 N ATOM 583 CA PRO A 37 -10.525 0.777 -6.153 1.00 9.18 C ATOM 584 C PRO A 37 -9.359 1.612 -5.610 1.00 9.85 C ATOM 585 O PRO A 37 -9.479 2.008 -4.434 1.00 8.51 O ATOM 586 CB PRO A 37 -11.888 1.508 -6.310 1.00 11.42 C ATOM 587 CG PRO A 37 -12.951 0.473 -6.159 1.00 9.27 C ATOM 588 CD PRO A 37 -12.353 -0.572 -5.156 1.00 8.33 C ATOM 0 HA PRO A 37 -10.109 0.496 -7.121 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.998 2.288 -5.556 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.957 1.994 -7.283 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.874 0.907 -5.774 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.191 0.010 -7.116 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.694 -0.400 -4.135 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.631 -1.593 -5.417 1.00 8.33 H new ATOM 596 N PRO A 38 -8.262 1.929 -6.236 1.00 8.71 N ATOM 597 CA PRO A 38 -7.183 2.731 -5.708 1.00 9.08 C ATOM 598 C PRO A 38 -7.507 4.063 -5.119 1.00 9.28 C ATOM 599 O PRO A 38 -6.791 4.509 -4.200 1.00 6.50 O ATOM 600 CB PRO A 38 -6.141 2.920 -6.799 1.00 10.31 C ATOM 601 CG PRO A 38 -6.258 1.556 -7.487 1.00 10.81 C ATOM 602 CD PRO A 38 -7.810 1.261 -7.467 1.00 12.00 C ATOM 0 HA PRO A 38 -6.835 2.155 -4.850 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.377 3.749 -7.466 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.144 3.105 -6.400 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.869 1.586 -8.505 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.697 0.789 -6.953 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.308 1.663 -8.350 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.016 0.191 -7.444 1.00 12.00 H new ATOM 610 N ASP A 39 -8.589 4.726 -5.626 1.00 11.20 N ATOM 611 CA ASP A 39 -9.041 5.987 -5.219 1.00 14.96 C ATOM 612 C ASP A 39 -9.746 5.838 -3.900 1.00 13.99 C ATOM 613 O ASP A 39 -10.017 6.766 -3.175 1.00 13.75 O ATOM 614 CB ASP A 39 -9.865 6.799 -6.296 1.00 24.16 C ATOM 615 CG ASP A 39 -9.012 6.956 -7.492 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.111 7.868 -7.498 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.110 6.114 -8.428 1.00 35.55 O ATOM 0 H ASP A 39 -9.164 4.327 -6.368 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.166 6.624 -5.095 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.785 6.273 -6.549 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.153 7.773 -5.902 1.00 24.16 H new ATOM 622 N GLN A 40 -10.042 4.563 -3.454 1.00 11.60 N ATOM 623 CA GLN A 40 -10.527 4.261 -2.131 1.00 10.76 C ATOM 624 C GLN A 40 -9.603 3.582 -1.197 1.00 8.01 C ATOM 625 O GLN A 40 -9.714 3.662 0.016 1.00 8.96 O ATOM 626 CB GLN A 40 -11.733 3.285 -2.244 1.00 11.14 C ATOM 627 CG GLN A 40 -12.499 2.929 -1.009 1.00 14.85 C ATOM 628 CD GLN A 40 -13.674 2.068 -1.296 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.830 1.576 -2.434 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.523 1.854 -0.254 1.00 18.16 N ATOM 0 H GLN A 40 -9.935 3.736 -4.041 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.737 5.251 -1.726 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.438 3.715 -2.955 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.365 2.357 -2.681 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.838 2.415 -0.311 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.834 3.842 -0.517 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.338 2.286 0.651 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.344 1.262 -0.378 1.00 18.16 H new ATOM 639 N GLN A 41 -8.507 2.866 -1.649 1.00 6.52 N ATOM 640 CA GLN A 41 -7.472 2.342 -0.815 1.00 3.87 C ATOM 641 C GLN A 41 -6.622 3.420 -0.164 1.00 4.79 C ATOM 642 O GLN A 41 -6.317 4.454 -0.745 1.00 6.34 O ATOM 643 CB GLN A 41 -6.515 1.424 -1.627 1.00 4.20 C ATOM 644 CG GLN A 41 -7.251 0.287 -2.327 1.00 3.20 C ATOM 645 CD GLN A 41 -6.143 -0.404 -3.123 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.981 -0.571 -2.756 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.588 -0.972 -4.286 1.00 7.13 N ATOM 0 H GLN A 41 -8.362 2.659 -2.637 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.990 1.783 -0.036 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.986 2.022 -2.369 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.762 1.008 -0.958 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.718 -0.391 -1.613 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.043 0.659 -2.977 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.553 -0.831 -4.586 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.955 -1.537 -4.853 1.00 7.13 H new ATOM 656 N ARG A 42 -6.153 3.076 1.014 1.00 5.73 N ATOM 657 CA ARG A 42 -5.210 3.820 1.858 1.00 6.97 C ATOM 658 C ARG A 42 -4.147 2.914 2.485 1.00 7.15 C ATOM 659 O ARG A 42 -4.368 1.774 2.800 1.00 7.33 O ATOM 660 CB ARG A 42 -5.961 4.623 2.995 1.00 13.23 C ATOM 661 CG ARG A 42 -6.596 5.957 2.514 1.00 21.27 C ATOM 662 CD ARG A 42 -7.141 6.760 3.642 1.00 26.14 C ATOM 663 NE ARG A 42 -7.497 8.024 3.075 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.032 9.071 3.771 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.468 8.978 5.024 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.056 10.272 3.312 1.00 36.39 N ATOM 0 H ARG A 42 -6.436 2.200 1.453 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.705 4.525 1.197 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.743 3.991 3.415 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.257 4.837 3.800 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.846 6.543 1.982 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.395 5.742 1.804 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.008 6.272 4.088 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.400 6.879 4.433 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.340 8.154 2.076 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.413 8.088 5.519 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.858 9.797 5.490 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.665 10.474 2.392 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.466 11.022 3.868 1.00 36.39 H new ATOM 680 N LEU A 43 -2.897 3.397 2.533 1.00 4.65 N ATOM 681 CA LEU A 43 -1.799 2.572 3.049 1.00 3.51 C ATOM 682 C LEU A 43 -1.266 3.430 4.147 1.00 5.56 C ATOM 683 O LEU A 43 -1.007 4.620 4.008 1.00 4.19 O ATOM 684 CB LEU A 43 -0.718 2.275 2.000 1.00 3.74 C ATOM 685 CG LEU A 43 -1.277 1.352 0.876 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.186 1.183 -0.198 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.816 0.037 1.315 1.00 6.41 C ATOM 0 H LEU A 43 -2.626 4.332 2.228 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.127 1.581 3.363 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.360 3.208 1.566 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.137 1.797 2.478 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.158 1.854 0.477 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.557 0.539 -0.995 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.073 2.158 -0.610 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.699 0.732 0.250 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.176 -0.517 0.448 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.028 -0.533 1.808 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.639 0.195 2.011 1.00 6.41 H new ATOM 699 N ILE A 44 -1.150 2.804 5.323 1.00 4.58 N ATOM 700 CA ILE A 44 -0.552 3.329 6.539 1.00 5.55 C ATOM 701 C ILE A 44 0.659 2.455 6.849 1.00 5.46 C ATOM 702 O ILE A 44 0.606 1.229 6.765 1.00 6.04 O ATOM 703 CB ILE A 44 -1.618 3.416 7.607 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.872 4.120 7.130 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.988 4.084 8.873 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.888 4.518 8.280 1.00 13.90 C ATOM 0 H ILE A 44 -1.497 1.853 5.451 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.177 4.349 6.454 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.956 2.412 7.862 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.583 5.022 6.591 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.386 3.474 6.418 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.740 4.157 9.658 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.153 3.479 9.226 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.631 5.082 8.618 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.754 5.016 7.844 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.212 3.620 8.806 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.397 5.192 8.982 1.00 13.90 H new ATOM 718 N PHE A 45 1.828 3.076 7.167 1.00 6.75 N ATOM 719 CA PHE A 45 3.063 2.325 7.379 1.00 4.70 C ATOM 720 C PHE A 45 3.815 3.063 8.543 1.00 6.34 C ATOM 721 O PHE A 45 4.014 4.245 8.478 1.00 5.45 O ATOM 722 CB PHE A 45 3.936 2.312 6.122 1.00 5.51 C ATOM 723 CG PHE A 45 5.264 1.609 6.357 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.302 0.249 6.453 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.453 2.306 6.336 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.510 -0.452 6.581 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.694 1.662 6.369 1.00 6.64 C ATOM 728 CZ PHE A 45 7.722 0.322 6.590 1.00 6.84 C ATOM 0 H PHE A 45 1.925 4.085 7.278 1.00 6.75 H new ATOM 0 HA PHE A 45 2.845 1.284 7.619 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.400 1.814 5.314 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.120 3.336 5.798 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.375 -0.304 6.430 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.425 3.385 6.293 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.529 -1.528 6.669 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.609 2.217 6.222 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.666 -0.168 6.775 1.00 6.84 H new ATOM 738 N ALA A 46 4.164 2.370 9.626 1.00 6.53 N ATOM 739 CA ALA A 46 4.855 2.779 10.859 1.00 7.15 C ATOM 740 C ALA A 46 4.818 4.288 11.113 1.00 9.00 C ATOM 741 O ALA A 46 5.807 4.971 10.923 1.00 11.15 O ATOM 742 CB ALA A 46 6.313 2.260 10.824 1.00 8.99 C ATOM 0 H ALA A 46 3.941 1.376 9.669 1.00 6.53 H new ATOM 0 HA ALA A 46 4.316 2.331 11.694 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.828 2.561 11.736 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.310 1.172 10.751 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.828 2.681 9.960 1.00 8.99 H new ATOM 748 N GLY A 47 3.691 4.843 11.568 1.00 9.35 N ATOM 749 CA GLY A 47 3.549 6.203 12.054 1.00 11.68 C ATOM 750 C GLY A 47 3.268 7.192 10.992 1.00 11.14 C ATOM 751 O GLY A 47 3.018 8.365 11.256 1.00 13.93 O ATOM 0 H GLY A 47 2.814 4.323 11.606 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.744 6.234 12.788 1.00 11.68 H new ATOM 0 HA3 GLY A 47 4.464 6.491 12.572 1.00 11.68 H new ATOM 755 N LYS A 48 3.203 6.754 9.685 1.00 10.47 N ATOM 756 CA LYS A 48 2.736 7.678 8.665 1.00 8.82 C ATOM 757 C LYS A 48 1.812 7.121 7.633 1.00 7.68 C ATOM 758 O LYS A 48 2.026 6.047 7.060 1.00 6.47 O ATOM 759 CB LYS A 48 3.981 8.332 8.002 1.00 9.74 C ATOM 760 CG LYS A 48 4.842 7.390 7.102 1.00 14.14 C ATOM 761 CD LYS A 48 6.279 7.981 6.768 1.00 16.32 C ATOM 762 CE LYS A 48 7.182 8.324 7.959 1.00 20.04 C ATOM 763 NZ LYS A 48 8.429 8.927 7.422 1.00 23.92 N ATOM 0 H LYS A 48 3.457 5.822 9.359 1.00 10.47 H new ATOM 0 HA LYS A 48 2.112 8.408 9.181 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.647 9.176 7.398 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.619 8.736 8.788 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.959 6.429 7.602 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.309 7.202 6.170 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.804 7.261 6.140 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.144 8.884 6.173 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.680 9.019 8.632 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.409 7.428 8.537 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.064 9.171 8.209 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.902 8.246 6.794 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.196 9.787 6.886 1.00 23.92 H new ATOM 777 N GLN A 49 0.845 7.946 7.211 1.00 8.89 N ATOM 778 CA GLN A 49 0.036 7.576 6.032 1.00 7.18 C ATOM 779 C GLN A 49 0.814 7.961 4.690 1.00 8.23 C ATOM 780 O GLN A 49 1.728 8.804 4.657 1.00 9.70 O ATOM 781 CB GLN A 49 -1.404 8.175 5.992 1.00 11.67 C ATOM 782 CG GLN A 49 -2.246 7.935 7.292 1.00 15.82 C ATOM 783 CD GLN A 49 -3.664 8.367 7.115 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.259 8.263 6.058 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.356 8.783 8.237 1.00 20.67 N ATOM 0 H GLN A 49 0.606 8.838 7.643 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.101 6.498 6.115 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.332 9.248 5.814 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.938 7.746 5.144 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.217 6.878 7.555 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.799 8.482 8.122 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.872 8.875 9.130 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.351 8.998 8.172 1.00 20.67 H new ATOM 794 N LEU A 50 0.539 7.163 3.596 1.00 6.51 N ATOM 795 CA LEU A 50 1.378 7.222 2.373 1.00 7.41 C ATOM 796 C LEU A 50 0.685 8.014 1.285 1.00 8.27 C ATOM 797 O LEU A 50 -0.553 8.299 1.422 1.00 8.34 O ATOM 798 CB LEU A 50 1.847 5.875 1.805 1.00 7.13 C ATOM 799 CG LEU A 50 2.338 4.922 2.905 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.043 3.718 2.263 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.373 5.479 3.863 1.00 9.11 C ATOM 0 H LEU A 50 -0.233 6.498 3.550 1.00 6.51 H new ATOM 0 HA LEU A 50 2.287 7.721 2.708 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.027 5.407 1.260 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.650 6.045 1.088 1.00 7.13 H new ATOM 0 HG LEU A 50 1.428 4.696 3.461 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.391 3.042 3.044 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.345 3.192 1.612 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.894 4.065 1.677 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.641 4.715 4.593 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.261 5.777 3.306 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.961 6.346 4.380 1.00 9.11 H new ATOM 813 N GLU A 51 1.444 8.458 0.318 1.00 9.43 N ATOM 814 CA GLU A 51 0.893 9.341 -0.733 1.00 11.90 C ATOM 815 C GLU A 51 1.286 8.833 -2.110 1.00 11.49 C ATOM 816 O GLU A 51 2.423 8.482 -2.309 1.00 9.88 O ATOM 817 CB GLU A 51 1.207 10.812 -0.552 1.00 16.56 C ATOM 818 CG GLU A 51 0.456 11.721 -1.506 1.00 26.06 C ATOM 819 CD GLU A 51 1.102 13.168 -1.340 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.288 13.317 -1.541 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.365 14.082 -1.017 1.00 32.13 O ATOM 0 H GLU A 51 2.435 8.239 0.217 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.191 9.290 -0.634 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.970 11.101 0.472 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.278 10.965 -0.687 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.548 11.369 -2.533 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.608 11.740 -1.270 1.00 26.06 H new ATOM 828 N ASP A 52 0.324 8.740 -3.040 1.00 12.71 N ATOM 829 CA ASP A 52 0.154 7.982 -4.259 1.00 16.56 C ATOM 830 C ASP A 52 1.354 8.041 -5.229 1.00 15.83 C ATOM 831 O ASP A 52 1.767 7.011 -5.759 1.00 17.21 O ATOM 832 CB ASP A 52 -1.138 8.537 -4.980 1.00 21.05 C ATOM 833 CG ASP A 52 -2.323 8.630 -4.134 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.374 9.508 -3.222 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.299 7.967 -4.457 1.00 25.82 O ATOM 0 H ASP A 52 -0.507 9.317 -2.908 1.00 12.71 H new ATOM 0 HA ASP A 52 0.065 6.932 -3.982 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.916 9.527 -5.379 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.366 7.894 -5.830 1.00 21.05 H new ATOM 840 N GLY A 53 1.940 9.230 -5.498 1.00 15.00 N ATOM 841 CA GLY A 53 3.006 9.367 -6.493 1.00 11.77 C ATOM 842 C GLY A 53 4.421 9.090 -5.999 1.00 11.10 C ATOM 843 O GLY A 53 5.385 9.038 -6.734 1.00 11.25 O ATOM 0 H GLY A 53 1.686 10.103 -5.035 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.792 8.690 -7.321 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.974 10.380 -6.893 1.00 11.77 H new ATOM 847 N ARG A 54 4.466 8.917 -4.672 1.00 8.53 N ATOM 848 CA ARG A 54 5.677 8.700 -3.912 1.00 9.05 C ATOM 849 C ARG A 54 6.155 7.200 -3.960 1.00 8.96 C ATOM 850 O ARG A 54 5.403 6.345 -4.402 1.00 11.60 O ATOM 851 CB ARG A 54 5.530 9.150 -2.476 1.00 7.97 C ATOM 852 CG ARG A 54 5.024 10.640 -2.382 1.00 9.62 C ATOM 853 CD ARG A 54 5.306 11.249 -1.059 1.00 12.20 C ATOM 854 NE ARG A 54 4.892 12.702 -1.163 1.00 18.23 N ATOM 855 CZ ARG A 54 5.699 13.710 -1.327 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.023 13.621 -1.250 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.152 14.866 -1.617 1.00 23.38 N ATOM 0 H ARG A 54 3.628 8.927 -4.091 1.00 8.53 H new ATOM 0 HA ARG A 54 6.442 9.312 -4.389 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.830 8.494 -1.959 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.489 9.058 -1.966 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.502 11.233 -3.162 1.00 9.62 H new ATOM 0 HG3 ARG A 54 3.951 10.669 -2.572 1.00 9.62 H new ATOM 0 HD2 ARG A 54 4.750 10.742 -0.271 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.363 11.163 -0.809 1.00 12.20 H new ATOM 0 HE ARG A 54 3.895 12.908 -1.099 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.463 12.722 -1.052 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.599 14.451 -1.389 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.139 14.943 -1.704 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.740 15.688 -1.756 1.00 23.38 H new ATOM 871 N THR A 55 7.438 7.013 -3.702 1.00 9.05 N ATOM 872 CA THR A 55 8.020 5.668 -3.821 1.00 9.03 C ATOM 873 C THR A 55 8.206 4.991 -2.447 1.00 8.15 C ATOM 874 O THR A 55 8.234 5.457 -1.326 1.00 5.91 O ATOM 875 CB THR A 55 9.364 5.489 -4.587 1.00 11.15 C ATOM 876 OG1 THR A 55 10.421 6.147 -3.880 1.00 11.95 O ATOM 877 CG2 THR A 55 9.286 6.050 -5.976 1.00 11.71 C ATOM 0 H THR A 55 8.088 7.745 -3.416 1.00 9.05 H new ATOM 0 HA THR A 55 7.257 5.200 -4.443 1.00 9.03 H new ATOM 0 HB THR A 55 9.563 4.420 -4.654 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.350 7.115 -4.013 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.242 5.907 -6.480 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.502 5.536 -6.532 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.058 7.115 -5.926 1.00 11.71 H new ATOM 885 N LEU A 56 8.415 3.692 -2.511 1.00 6.91 N ATOM 886 CA LEU A 56 8.896 2.823 -1.494 1.00 8.29 C ATOM 887 C LEU A 56 10.281 3.160 -0.981 1.00 8.05 C ATOM 888 O LEU A 56 10.677 3.147 0.161 1.00 10.17 O ATOM 889 CB LEU A 56 8.985 1.299 -1.932 1.00 6.60 C ATOM 890 CG LEU A 56 7.668 0.679 -2.488 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.904 -0.497 -3.439 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.852 0.228 -1.323 1.00 8.64 C ATOM 0 H LEU A 56 8.228 3.181 -3.374 1.00 6.91 H new ATOM 0 HA LEU A 56 8.145 2.973 -0.718 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.760 1.203 -2.693 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.307 0.711 -1.073 1.00 6.60 H new ATOM 0 HG LEU A 56 7.155 1.442 -3.074 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.945 -0.880 -3.788 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.494 -0.162 -4.292 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.441 -1.287 -2.914 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.921 -0.212 -1.680 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.410 -0.515 -0.754 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.628 1.082 -0.683 1.00 8.64 H new ATOM 904 N SER A 57 11.190 3.527 -1.949 1.00 8.92 N ATOM 905 CA SER A 57 12.545 4.097 -1.655 1.00 9.00 C ATOM 906 C SER A 57 12.478 5.395 -0.816 1.00 9.44 C ATOM 907 O SER A 57 13.073 5.503 0.251 1.00 10.91 O ATOM 908 CB SER A 57 13.459 4.287 -2.941 1.00 10.32 C ATOM 909 OG SER A 57 12.964 5.205 -3.934 1.00 13.59 O ATOM 0 H SER A 57 11.000 3.434 -2.947 1.00 8.92 H new ATOM 0 HA SER A 57 13.034 3.337 -1.046 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.442 4.628 -2.617 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.598 3.314 -3.411 1.00 10.32 H new ATOM 0 HG SER A 57 11.996 5.311 -3.827 1.00 13.59 H new ATOM 915 N ASP A 58 11.573 6.362 -1.168 1.00 9.11 N ATOM 916 CA ASP A 58 11.249 7.548 -0.373 1.00 7.91 C ATOM 917 C ASP A 58 10.928 7.392 1.113 1.00 9.12 C ATOM 918 O ASP A 58 11.453 8.103 1.998 1.00 8.61 O ATOM 919 CB ASP A 58 10.045 8.298 -1.130 1.00 8.41 C ATOM 920 CG ASP A 58 10.398 8.875 -2.487 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.511 9.446 -2.666 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.570 8.631 -3.411 1.00 11.70 O ATOM 0 H ASP A 58 11.046 6.318 -2.040 1.00 9.11 H new ATOM 0 HA ASP A 58 12.181 8.111 -0.321 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.221 7.595 -1.255 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.682 9.105 -0.493 1.00 8.41 H new ATOM 927 N TYR A 59 10.184 6.391 1.428 1.00 7.97 N ATOM 928 CA TYR A 59 9.722 6.049 2.749 1.00 8.45 C ATOM 929 C TYR A 59 10.671 5.110 3.428 1.00 10.98 C ATOM 930 O TYR A 59 10.408 4.598 4.508 1.00 12.95 O ATOM 931 CB TYR A 59 8.322 5.344 2.710 1.00 7.94 C ATOM 932 CG TYR A 59 7.248 6.273 2.290 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.957 7.415 3.040 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.559 6.106 1.098 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.975 8.335 2.668 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.539 7.015 0.720 1.00 6.52 C ATOM 937 CZ TYR A 59 5.294 8.144 1.450 1.00 6.76 C ATOM 938 OH TYR A 59 4.228 8.917 1.115 1.00 7.63 O ATOM 0 H TYR A 59 9.851 5.733 0.723 1.00 7.97 H new ATOM 0 HA TYR A 59 9.653 6.989 3.296 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.360 4.499 2.023 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.090 4.943 3.697 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.516 7.594 3.947 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.802 5.276 0.452 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.742 9.177 3.302 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.946 6.812 -0.159 1.00 6.52 H new ATOM 0 HH TYR A 59 4.200 9.705 1.697 1.00 7.63 H new ATOM 948 N ASN A 60 11.895 4.821 2.877 1.00 12.38 N ATOM 949 CA ASN A 60 12.937 3.986 3.398 1.00 13.94 C ATOM 950 C ASN A 60 12.430 2.621 3.665 1.00 14.16 C ATOM 951 O ASN A 60 12.865 2.011 4.607 1.00 14.26 O ATOM 952 CB ASN A 60 13.693 4.682 4.654 1.00 19.23 C ATOM 953 CG ASN A 60 14.446 5.949 4.246 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.400 5.891 3.468 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.022 7.081 4.797 1.00 24.09 N ATOM 0 H ASN A 60 12.162 5.221 1.978 1.00 12.38 H new ATOM 0 HA ASN A 60 13.712 3.871 2.640 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.962 4.928 5.424 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.393 3.971 5.094 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.492 7.960 4.582 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.226 7.071 5.435 1.00 24.09 H new ATOM 962 N ILE A 61 11.666 1.952 2.795 1.00 11.08 N ATOM 963 CA ILE A 61 11.103 0.675 3.130 1.00 11.78 C ATOM 964 C ILE A 61 12.088 -0.437 3.033 1.00 13.74 C ATOM 965 O ILE A 61 12.764 -0.700 2.018 1.00 14.60 O ATOM 966 CB ILE A 61 9.896 0.422 2.278 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.794 1.296 2.879 1.00 11.56 C ATOM 968 CG2 ILE A 61 9.502 -1.054 2.232 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.553 1.334 2.033 1.00 11.42 C ATOM 0 H ILE A 61 11.434 2.287 1.860 1.00 11.08 H new ATOM 0 HA ILE A 61 10.803 0.706 4.177 1.00 11.78 H new ATOM 0 HB ILE A 61 10.090 0.674 1.235 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.540 0.922 3.871 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.171 2.310 3.008 1.00 11.56 H new ATOM 0 HG21 ILE A 61 8.622 -1.176 1.600 1.00 13.29 H new ATOM 0 HG22 ILE A 61 10.326 -1.638 1.823 1.00 13.29 H new ATOM 0 HG23 ILE A 61 9.276 -1.402 3.240 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.807 1.969 2.510 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.796 1.735 1.049 1.00 11.42 H new ATOM 0 HD13 ILE A 61 7.155 0.325 1.925 1.00 11.42 H new ATOM 981 N GLN A 62 12.389 -1.135 4.136 1.00 13.97 N ATOM 982 CA GLN A 62 13.259 -2.302 4.234 1.00 15.52 C ATOM 983 C GLN A 62 12.583 -3.608 3.770 1.00 13.94 C ATOM 984 O GLN A 62 11.373 -3.717 3.565 1.00 12.15 O ATOM 985 CB GLN A 62 13.758 -2.402 5.649 1.00 19.53 C ATOM 986 CG GLN A 62 14.319 -1.110 6.264 1.00 26.38 C ATOM 987 CD GLN A 62 15.485 -0.534 5.465 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.614 -1.012 5.639 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.360 0.521 4.632 1.00 32.71 N ATOM 0 H GLN A 62 12.001 -0.877 5.043 1.00 13.97 H new ATOM 0 HA GLN A 62 14.097 -2.167 3.551 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.939 -2.753 6.277 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.536 -3.164 5.685 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.524 -0.367 6.325 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.647 -1.311 7.284 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.443 0.936 4.469 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.183 0.903 4.166 1.00 32.71 H new ATOM 998 N LYS A 63 13.349 -4.639 3.428 1.00 11.73 N ATOM 999 CA LYS A 63 12.929 -5.926 3.030 1.00 11.97 C ATOM 1000 C LYS A 63 11.975 -6.633 4.027 1.00 10.41 C ATOM 1001 O LYS A 63 12.102 -6.641 5.224 1.00 9.59 O ATOM 1002 CB LYS A 63 14.085 -6.894 2.737 1.00 13.73 C ATOM 1003 CG LYS A 63 15.114 -7.166 3.918 1.00 16.98 C ATOM 1004 CD LYS A 63 16.316 -7.912 3.305 1.00 20.19 C ATOM 1005 CE LYS A 63 17.425 -8.190 4.316 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.608 -8.837 3.706 1.00 25.97 N ATOM 0 H LYS A 63 14.366 -4.560 3.432 1.00 11.73 H new ATOM 0 HA LYS A 63 12.385 -5.708 2.111 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.658 -7.850 2.433 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.643 -6.508 1.884 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.433 -6.229 4.375 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.650 -7.762 4.704 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.973 -8.856 2.882 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.721 -7.322 2.483 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.729 -7.253 4.782 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.036 -8.829 5.109 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 19.329 -9.002 4.437 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.328 -9.745 3.284 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 19.000 -8.218 2.967 1.00 25.97 H new ATOM 1020 N GLU A 64 10.875 -7.174 3.442 1.00 10.04 N ATOM 1021 CA GLU A 64 9.896 -7.911 4.179 1.00 10.94 C ATOM 1022 C GLU A 64 9.003 -7.060 5.079 1.00 9.74 C ATOM 1023 O GLU A 64 8.367 -7.493 6.041 1.00 9.42 O ATOM 1024 CB GLU A 64 10.406 -9.151 4.877 1.00 18.31 C ATOM 1025 CG GLU A 64 11.296 -10.030 3.944 1.00 24.16 C ATOM 1026 CD GLU A 64 11.713 -11.299 4.649 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.208 -11.175 5.779 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.535 -12.415 4.077 1.00 31.72 O ATOM 0 H GLU A 64 10.671 -7.094 2.446 1.00 10.04 H new ATOM 0 HA GLU A 64 9.249 -8.285 3.386 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.981 -8.860 5.756 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.560 -9.741 5.230 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.747 -10.276 3.035 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.180 -9.469 3.641 1.00 24.16 H new ATOM 1035 N SER A 65 8.976 -5.790 4.800 1.00 6.85 N ATOM 1036 CA SER A 65 8.163 -4.747 5.486 1.00 6.90 C ATOM 1037 C SER A 65 6.648 -5.048 5.373 1.00 4.72 C ATOM 1038 O SER A 65 6.214 -5.554 4.340 1.00 3.91 O ATOM 1039 CB SER A 65 8.337 -3.262 5.037 1.00 7.28 C ATOM 1040 OG SER A 65 9.609 -2.789 5.434 1.00 10.56 O ATOM 0 H SER A 65 9.544 -5.399 4.048 1.00 6.85 H new ATOM 0 HA SER A 65 8.559 -4.817 6.499 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.231 -3.185 3.955 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.555 -2.645 5.479 1.00 7.28 H new ATOM 0 HG SER A 65 10.271 -3.014 4.747 1.00 10.56 H new ATOM 1046 N THR A 66 5.933 -4.739 6.472 1.00 4.48 N ATOM 1047 CA THR A 66 4.514 -5.026 6.565 1.00 3.80 C ATOM 1048 C THR A 66 3.856 -3.757 6.684 1.00 4.60 C ATOM 1049 O THR A 66 4.128 -2.971 7.594 1.00 5.33 O ATOM 1050 CB THR A 66 4.130 -5.921 7.754 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.011 -7.055 7.685 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.717 -6.382 7.670 1.00 3.40 C ATOM 0 H THR A 66 6.327 -4.291 7.300 1.00 4.48 H new ATOM 0 HA THR A 66 4.213 -5.585 5.679 1.00 3.80 H new ATOM 0 HB THR A 66 4.222 -5.371 8.690 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.815 -7.667 8.425 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.488 -7.012 8.530 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.052 -5.518 7.665 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.575 -6.954 6.753 1.00 3.40 H new ATOM 1060 N LEU A 67 2.811 -3.481 5.867 1.00 4.17 N ATOM 1061 CA LEU A 67 2.142 -2.219 5.599 1.00 3.85 C ATOM 1062 C LEU A 67 0.655 -2.531 5.946 1.00 3.80 C ATOM 1063 O LEU A 67 0.172 -3.656 5.981 1.00 5.54 O ATOM 1064 CB LEU A 67 2.238 -1.694 4.140 1.00 7.18 C ATOM 1065 CG LEU A 67 3.613 -1.322 3.694 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.321 -2.511 3.088 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.593 -0.127 2.759 1.00 11.66 C ATOM 0 H LEU A 67 2.381 -4.233 5.328 1.00 4.17 H new ATOM 0 HA LEU A 67 2.612 -1.424 6.178 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.849 -2.459 3.468 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.591 -0.822 4.040 1.00 7.18 H new ATOM 0 HG LEU A 67 4.182 -1.018 4.572 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.321 -2.216 2.770 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.396 -3.307 3.829 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.758 -2.870 2.226 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.612 0.114 2.455 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.998 -0.365 1.877 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.155 0.729 3.272 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.056 -1.406 6.342 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.408 -1.531 6.861 1.00 4.17 C ATOM 1081 C HIS A 68 -2.346 -1.218 5.647 1.00 5.32 C ATOM 1082 O HIS A 68 -2.111 -0.196 5.033 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.722 -0.588 8.048 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.723 -0.765 9.149 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.531 -0.248 9.179 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.935 -1.289 10.395 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.084 -0.587 10.384 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.204 -1.243 11.183 1.00 16.30 N ATOM 0 H HIS A 68 0.302 -0.452 6.300 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.551 -2.531 7.270 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.714 0.447 7.707 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.724 -0.792 8.425 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.979 0.293 8.440 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.881 -1.692 10.726 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.101 -0.359 10.666 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.384 -2.026 5.340 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.289 -1.719 4.216 1.00 3.97 C ATOM 1098 C LEU A 69 -5.605 -1.330 4.734 1.00 5.07 C ATOM 1099 O LEU A 69 -6.291 -2.030 5.487 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.426 -2.871 3.163 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.583 -2.704 2.112 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.342 -1.384 1.228 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.636 -3.820 1.069 1.00 9.96 C ATOM 0 H LEU A 69 -3.612 -2.881 5.846 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.835 -0.889 3.674 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.482 -2.960 2.625 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.578 -3.809 3.697 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.492 -2.688 2.714 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.150 -1.279 0.504 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.322 -0.509 1.878 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.391 -1.467 0.702 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.460 -3.635 0.380 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.698 -3.845 0.515 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.789 -4.777 1.568 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.936 -0.082 4.438 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.927 0.751 5.014 1.00 6.26 C ATOM 1117 C VAL A 70 -7.965 1.189 4.049 1.00 9.22 C ATOM 1118 O VAL A 70 -7.666 1.479 2.860 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.257 1.904 5.760 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.334 2.768 6.416 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.309 1.399 6.841 1.00 8.54 C ATOM 0 H VAL A 70 -5.442 0.410 3.694 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.486 0.161 5.740 1.00 6.26 H new ATOM 0 HB VAL A 70 -5.679 2.482 5.039 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.863 3.593 6.950 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.999 3.165 5.649 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -7.909 2.163 7.117 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -4.852 2.248 7.349 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.865 0.801 7.562 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.531 0.787 6.385 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.235 1.334 4.471 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.278 1.638 3.536 1.00 16.06 C ATOM 1133 C LEU A 71 -10.843 3.058 3.853 1.00 18.09 C ATOM 1134 O LEU A 71 -11.002 3.411 4.958 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.380 0.619 3.691 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.356 0.517 2.483 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.802 -0.100 1.150 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.720 -0.100 2.969 1.00 19.57 C ATOM 0 H LEU A 71 -9.538 1.243 5.441 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.890 1.614 2.518 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -10.929 -0.359 3.858 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.956 0.861 4.584 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.517 1.541 2.147 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.590 -0.108 0.397 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.965 0.499 0.792 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.466 -1.120 1.334 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.407 -0.173 2.126 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.544 -1.094 3.381 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.155 0.539 3.737 1.00 19.57 H new