USER MOD reduce.3.24.130724 H: found=0, std=0, add=705, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 703 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 69 ASN : amide:sc= 0.454 K(o=3.2,f=-4.5!) USER MOD Set 1.2: A 96 ASN : amide:sc= 1.12 K(o=3.2,f=-1.8) USER MOD Set 1.3: A 100 GLN : amide:sc= 1.6 K(o=3.2,f=-3.8) USER MOD Set 2.1: A 87 THR OG1 : rot 109:sc= -1.61! USER MOD Set 2.2: A 88 HIS : no HD1:sc= 0.289 K(o=-1.3,f=-11!) USER MOD Set 3.1: A 53 THR OG1 : rot 89:sc= 1.24 USER MOD Set 3.2: A 80 THR OG1 : rot 180:sc= 1.02 USER MOD Set 3.3: A 81 SER OG : rot 97:sc= -0.0166 USER MOD Set 4.1: A 4 THR OG1 : rot 180:sc= 0.731 USER MOD Set 4.2: A 13 THR OG1 : rot -62:sc= 0.821 USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ 162:sc= -0.265 (180deg=-0.583) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -2.19! (180deg=-3.41!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.526 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot -92:sc= -5.41! USER MOD Single : A 20 THR OG1 : rot 40:sc= 0.426 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.0648 USER MOD Single : A 36 SER OG : rot -15:sc= -0.0992 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -31:sc= 1.17 USER MOD Single : A 48 LYS NZ :NH3+ -172:sc= 1.78 (180deg=1.6) USER MOD Single : A 56 GLN : amide:sc= -7.76! C(o=-7.8!,f=-3.6!) USER MOD Single : A 57 SER OG : rot -38:sc= 1.27 USER MOD Single : A 59 GLN : amide:sc= -13.8! C(o=-14!,f=-14!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.088 X(o=-0.088,f=-0.0037) USER MOD Single : A 67 MET CE :methyl 161:sc= -0.0883 (180deg=-0.571) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 CYS SG : rot 180:sc= -6.23! USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 86 GLN : amide:sc= -2.23 K(o=-2.2,f=-0.61) USER MOD Single : A 89 GLN : amide:sc= -1.14 X(o=-1.1,f=-1.4) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -14.298 3.678 7.876 1.00 0.00 N ATOM 2 CA MET A 0 -13.301 3.554 6.822 1.00 0.00 C ATOM 3 C MET A 0 -12.751 4.908 6.416 1.00 0.00 C ATOM 4 O MET A 0 -13.406 5.940 6.577 1.00 0.00 O ATOM 5 CB MET A 0 -13.879 2.828 5.607 1.00 0.00 C ATOM 6 CG MET A 0 -15.252 3.297 5.230 1.00 0.00 C ATOM 7 SD MET A 0 -16.025 2.259 3.971 1.00 0.00 S ATOM 8 CE MET A 0 -17.596 3.095 3.771 1.00 0.00 C ATOM 0 H1 MET A 0 -14.866 2.808 7.921 1.00 0.00 H new ATOM 0 H2 MET A 0 -13.822 3.828 8.788 1.00 0.00 H new ATOM 0 H3 MET A 0 -14.920 4.487 7.673 1.00 0.00 H new ATOM 0 HA MET A 0 -12.477 2.962 7.220 1.00 0.00 H new ATOM 0 HB2 MET A 0 -13.210 2.967 4.758 1.00 0.00 H new ATOM 0 HB3 MET A 0 -13.913 1.758 5.814 1.00 0.00 H new ATOM 0 HG2 MET A 0 -15.883 3.312 6.119 1.00 0.00 H new ATOM 0 HG3 MET A 0 -15.193 4.322 4.863 1.00 0.00 H new ATOM 0 HE1 MET A 0 -18.193 2.573 3.023 1.00 0.00 H new ATOM 0 HE2 MET A 0 -18.129 3.100 4.722 1.00 0.00 H new ATOM 0 HE3 MET A 0 -17.423 4.121 3.446 1.00 0.00 H new ATOM 18 N TYR A 1 -11.542 4.883 5.889 1.00 0.00 N ATOM 19 CA TYR A 1 -10.834 6.093 5.517 1.00 0.00 C ATOM 20 C TYR A 1 -10.748 6.203 4.005 1.00 0.00 C ATOM 21 O TYR A 1 -10.744 5.188 3.304 1.00 0.00 O ATOM 22 CB TYR A 1 -9.425 6.073 6.104 1.00 0.00 C ATOM 23 CG TYR A 1 -9.370 5.867 7.602 1.00 0.00 C ATOM 24 CD1 TYR A 1 -9.441 4.592 8.156 1.00 0.00 C ATOM 25 CD2 TYR A 1 -9.215 6.946 8.463 1.00 0.00 C ATOM 26 CE1 TYR A 1 -9.362 4.408 9.523 1.00 0.00 C ATOM 27 CE2 TYR A 1 -9.142 6.764 9.829 1.00 0.00 C ATOM 28 CZ TYR A 1 -9.217 5.495 10.353 1.00 0.00 C ATOM 29 OH TYR A 1 -9.137 5.311 11.714 1.00 0.00 O ATOM 0 H TYR A 1 -11.023 4.024 5.707 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.379 6.952 5.910 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.855 5.280 5.620 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.931 7.014 5.861 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -9.559 3.735 7.509 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.151 7.944 8.056 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -9.414 3.413 9.939 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.026 7.615 10.484 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.035 6.180 12.156 1.00 0.00 H new ATOM 39 N LYS A 2 -10.665 7.424 3.504 1.00 0.00 N ATOM 40 CA LYS A 2 -10.566 7.644 2.073 1.00 0.00 C ATOM 41 C LYS A 2 -9.116 7.706 1.646 1.00 0.00 C ATOM 42 O LYS A 2 -8.412 8.686 1.899 1.00 0.00 O ATOM 43 CB LYS A 2 -11.309 8.912 1.651 1.00 0.00 C ATOM 44 CG LYS A 2 -12.792 8.687 1.418 1.00 0.00 C ATOM 45 CD LYS A 2 -13.531 9.982 1.095 1.00 0.00 C ATOM 46 CE LYS A 2 -13.049 10.594 -0.212 1.00 0.00 C ATOM 47 NZ LYS A 2 -13.805 11.824 -0.572 1.00 0.00 N ATOM 0 H LYS A 2 -10.664 8.275 4.066 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.040 6.801 1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.180 9.674 2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.859 9.302 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.926 7.981 0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.232 8.232 2.305 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.601 9.784 1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.386 10.696 1.906 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.989 10.833 -0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.149 9.861 -1.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.442 12.205 -1.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.814 11.593 -0.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.689 12.535 0.178 1.00 0.00 H new ATOM 61 N VAL A 3 -8.676 6.637 1.019 1.00 0.00 N ATOM 62 CA VAL A 3 -7.320 6.528 0.545 1.00 0.00 C ATOM 63 C VAL A 3 -7.292 6.583 -0.978 1.00 0.00 C ATOM 64 O VAL A 3 -7.987 5.830 -1.659 1.00 0.00 O ATOM 65 CB VAL A 3 -6.639 5.241 1.090 1.00 0.00 C ATOM 66 CG1 VAL A 3 -7.645 4.374 1.833 1.00 0.00 C ATOM 67 CG2 VAL A 3 -5.947 4.436 -0.001 1.00 0.00 C ATOM 0 H VAL A 3 -9.253 5.818 0.825 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.747 7.375 0.923 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.865 5.566 1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.148 3.479 2.206 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.060 4.935 2.671 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.449 4.087 1.155 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.489 3.549 0.436 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.679 4.135 -0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.177 5.047 -0.471 1.00 0.00 H new ATOM 77 N THR A 4 -6.525 7.518 -1.496 1.00 0.00 N ATOM 78 CA THR A 4 -6.360 7.673 -2.925 1.00 0.00 C ATOM 79 C THR A 4 -5.192 6.844 -3.399 1.00 0.00 C ATOM 80 O THR A 4 -4.042 7.177 -3.146 1.00 0.00 O ATOM 81 CB THR A 4 -6.128 9.145 -3.295 1.00 0.00 C ATOM 82 OG1 THR A 4 -7.266 9.923 -2.897 1.00 0.00 O ATOM 83 CG2 THR A 4 -5.890 9.312 -4.791 1.00 0.00 C ATOM 0 H THR A 4 -5.999 8.191 -0.939 1.00 0.00 H new ATOM 0 HA THR A 4 -7.274 7.333 -3.412 1.00 0.00 H new ATOM 0 HB THR A 4 -5.237 9.492 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.118 10.863 -3.132 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.729 10.366 -5.018 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.011 8.739 -5.086 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.759 8.951 -5.340 1.00 0.00 H new ATOM 91 N LEU A 5 -5.475 5.756 -4.074 1.00 0.00 N ATOM 92 CA LEU A 5 -4.422 4.894 -4.527 1.00 0.00 C ATOM 93 C LEU A 5 -3.874 5.366 -5.847 1.00 0.00 C ATOM 94 O LEU A 5 -4.615 5.646 -6.789 1.00 0.00 O ATOM 95 CB LEU A 5 -4.881 3.446 -4.605 1.00 0.00 C ATOM 96 CG LEU A 5 -4.826 2.718 -3.264 1.00 0.00 C ATOM 97 CD1 LEU A 5 -6.172 2.126 -2.922 1.00 0.00 C ATOM 98 CD2 LEU A 5 -3.758 1.635 -3.283 1.00 0.00 C ATOM 0 H LEU A 5 -6.418 5.452 -4.318 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.617 4.939 -3.793 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.903 3.417 -4.984 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.259 2.914 -5.324 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.565 3.445 -2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.110 1.612 -1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.914 2.922 -2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.465 1.416 -3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.736 1.129 -2.318 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.986 0.912 -4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.785 2.087 -3.478 1.00 0.00 H new ATOM 110 N LYS A 6 -2.565 5.463 -5.889 1.00 0.00 N ATOM 111 CA LYS A 6 -1.873 5.882 -7.079 1.00 0.00 C ATOM 112 C LYS A 6 -1.434 4.658 -7.847 1.00 0.00 C ATOM 113 O LYS A 6 -0.529 3.918 -7.446 1.00 0.00 O ATOM 114 CB LYS A 6 -0.670 6.732 -6.694 1.00 0.00 C ATOM 115 CG LYS A 6 -0.985 7.713 -5.592 1.00 0.00 C ATOM 116 CD LYS A 6 -1.856 8.853 -6.099 1.00 0.00 C ATOM 117 CE LYS A 6 -1.054 9.922 -6.831 1.00 0.00 C ATOM 118 NZ LYS A 6 -0.418 9.435 -8.085 1.00 0.00 N ATOM 0 H LYS A 6 -1.954 5.254 -5.100 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.533 6.480 -7.708 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.144 6.081 -6.375 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.318 7.276 -7.571 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.495 7.197 -4.778 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.058 8.115 -5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.618 8.453 -6.768 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.378 9.308 -5.258 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.711 10.759 -7.068 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.280 10.303 -6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.202 10.244 -8.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.462 8.930 -7.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.069 8.790 -8.576 1.00 0.00 H new ATOM 132 N THR A 7 -2.116 4.447 -8.937 1.00 0.00 N ATOM 133 CA THR A 7 -1.880 3.314 -9.800 1.00 0.00 C ATOM 134 C THR A 7 -1.114 3.776 -11.028 1.00 0.00 C ATOM 135 O THR A 7 -1.077 4.971 -11.329 1.00 0.00 O ATOM 136 CB THR A 7 -3.212 2.660 -10.250 1.00 0.00 C ATOM 137 OG1 THR A 7 -3.900 3.530 -11.152 1.00 0.00 O ATOM 138 CG2 THR A 7 -4.118 2.353 -9.062 1.00 0.00 C ATOM 0 H THR A 7 -2.863 5.063 -9.259 1.00 0.00 H new ATOM 0 HA THR A 7 -1.305 2.574 -9.244 1.00 0.00 H new ATOM 0 HB THR A 7 -2.967 1.721 -10.746 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.740 3.111 -11.434 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.041 1.896 -9.417 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.610 1.666 -8.385 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.351 3.277 -8.534 1.00 0.00 H new ATOM 146 N PRO A 8 -0.478 2.842 -11.740 1.00 0.00 N ATOM 147 CA PRO A 8 0.180 3.130 -13.017 1.00 0.00 C ATOM 148 C PRO A 8 -0.810 3.590 -14.093 1.00 0.00 C ATOM 149 O PRO A 8 -0.415 3.934 -15.206 1.00 0.00 O ATOM 150 CB PRO A 8 0.817 1.798 -13.411 1.00 0.00 C ATOM 151 CG PRO A 8 0.846 0.982 -12.163 1.00 0.00 C ATOM 152 CD PRO A 8 -0.311 1.443 -11.333 1.00 0.00 C ATOM 0 HA PRO A 8 0.899 3.944 -12.923 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.238 1.302 -14.190 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.822 1.946 -13.806 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.762 -0.081 -12.391 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.787 1.120 -11.630 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.208 0.856 -11.531 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.102 1.356 -10.267 1.00 0.00 H new ATOM 160 N SER A 9 -2.095 3.587 -13.754 1.00 0.00 N ATOM 161 CA SER A 9 -3.134 4.040 -14.665 1.00 0.00 C ATOM 162 C SER A 9 -3.654 5.415 -14.238 1.00 0.00 C ATOM 163 O SER A 9 -4.104 6.207 -15.068 1.00 0.00 O ATOM 164 CB SER A 9 -4.281 3.021 -14.706 1.00 0.00 C ATOM 165 OG SER A 9 -5.242 3.355 -15.698 1.00 0.00 O ATOM 0 H SER A 9 -2.441 3.273 -12.847 1.00 0.00 H new ATOM 0 HA SER A 9 -2.710 4.128 -15.665 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.879 2.028 -14.908 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.765 2.977 -13.730 1.00 0.00 H new ATOM 0 HG SER A 9 -5.958 2.685 -15.699 1.00 0.00 H new ATOM 171 N GLY A 10 -3.581 5.699 -12.942 1.00 0.00 N ATOM 172 CA GLY A 10 -4.043 6.974 -12.432 1.00 0.00 C ATOM 173 C GLY A 10 -4.206 6.967 -10.924 1.00 0.00 C ATOM 174 O GLY A 10 -3.399 6.376 -10.213 1.00 0.00 O ATOM 0 H GLY A 10 -3.209 5.066 -12.235 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.336 7.754 -12.715 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.996 7.225 -12.897 1.00 0.00 H new ATOM 178 N ASP A 11 -5.245 7.620 -10.433 1.00 0.00 N ATOM 179 CA ASP A 11 -5.514 7.670 -9.002 1.00 0.00 C ATOM 180 C ASP A 11 -6.987 7.425 -8.741 1.00 0.00 C ATOM 181 O ASP A 11 -7.848 7.870 -9.502 1.00 0.00 O ATOM 182 CB ASP A 11 -5.093 9.019 -8.404 1.00 0.00 C ATOM 183 CG ASP A 11 -5.926 10.183 -8.908 1.00 0.00 C ATOM 184 OD1 ASP A 11 -5.606 10.724 -9.988 1.00 0.00 O ATOM 185 OD2 ASP A 11 -6.896 10.575 -8.222 1.00 0.00 O ATOM 0 H ASP A 11 -5.921 8.126 -11.006 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.927 6.888 -8.521 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.171 8.968 -7.318 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.045 9.202 -8.640 1.00 0.00 H new ATOM 190 N LYS A 12 -7.267 6.683 -7.688 1.00 0.00 N ATOM 191 CA LYS A 12 -8.635 6.401 -7.302 1.00 0.00 C ATOM 192 C LYS A 12 -8.766 6.408 -5.793 1.00 0.00 C ATOM 193 O LYS A 12 -7.953 5.812 -5.088 1.00 0.00 O ATOM 194 CB LYS A 12 -9.061 5.040 -7.831 1.00 0.00 C ATOM 195 CG LYS A 12 -10.539 4.725 -7.638 1.00 0.00 C ATOM 196 CD LYS A 12 -11.419 5.548 -8.560 1.00 0.00 C ATOM 197 CE LYS A 12 -11.152 5.223 -10.021 1.00 0.00 C ATOM 198 NZ LYS A 12 -12.045 5.985 -10.931 1.00 0.00 N ATOM 0 H LYS A 12 -6.562 6.263 -7.082 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.276 7.173 -7.726 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.826 4.987 -8.894 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.470 4.270 -7.336 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.711 3.665 -7.823 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.819 4.917 -6.602 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.467 5.358 -8.330 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.241 6.609 -8.384 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.113 5.449 -10.259 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.291 4.155 -10.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.831 5.735 -11.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.036 5.750 -10.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.894 7.005 -10.792 1.00 0.00 H new ATOM 212 N THR A 13 -9.784 7.075 -5.304 1.00 0.00 N ATOM 213 CA THR A 13 -10.054 7.098 -3.885 1.00 0.00 C ATOM 214 C THR A 13 -10.946 5.946 -3.493 1.00 0.00 C ATOM 215 O THR A 13 -12.049 5.772 -4.014 1.00 0.00 O ATOM 216 CB THR A 13 -10.716 8.406 -3.462 1.00 0.00 C ATOM 217 OG1 THR A 13 -9.907 9.525 -3.868 1.00 0.00 O ATOM 218 CG2 THR A 13 -10.922 8.432 -1.953 1.00 0.00 C ATOM 0 H THR A 13 -10.442 7.611 -5.870 1.00 0.00 H new ATOM 0 HA THR A 13 -9.095 7.009 -3.375 1.00 0.00 H new ATOM 0 HB THR A 13 -11.688 8.477 -3.949 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.036 9.479 -3.421 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.395 9.371 -1.666 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.561 7.599 -1.659 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.958 8.344 -1.453 1.00 0.00 H new ATOM 226 N ILE A 14 -10.440 5.160 -2.579 1.00 0.00 N ATOM 227 CA ILE A 14 -11.155 4.042 -2.049 1.00 0.00 C ATOM 228 C ILE A 14 -11.572 4.341 -0.617 1.00 0.00 C ATOM 229 O ILE A 14 -11.107 5.313 -0.018 1.00 0.00 O ATOM 230 CB ILE A 14 -10.270 2.788 -2.058 1.00 0.00 C ATOM 231 CG1 ILE A 14 -9.119 2.951 -1.084 1.00 0.00 C ATOM 232 CG2 ILE A 14 -9.716 2.541 -3.435 1.00 0.00 C ATOM 233 CD1 ILE A 14 -8.587 1.643 -0.552 1.00 0.00 C ATOM 0 H ILE A 14 -9.509 5.284 -2.181 1.00 0.00 H new ATOM 0 HA ILE A 14 -12.035 3.865 -2.668 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.885 1.939 -1.760 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.310 3.489 -1.578 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.447 3.567 -0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.091 1.648 -3.421 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.537 2.398 -4.137 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.118 3.398 -3.745 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.766 1.838 0.138 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.383 1.112 -0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.228 1.033 -1.380 1.00 0.00 H new ATOM 245 N GLU A 15 -12.434 3.510 -0.074 1.00 0.00 N ATOM 246 CA GLU A 15 -12.831 3.630 1.316 1.00 0.00 C ATOM 247 C GLU A 15 -12.468 2.349 2.036 1.00 0.00 C ATOM 248 O GLU A 15 -13.192 1.356 1.962 1.00 0.00 O ATOM 249 CB GLU A 15 -14.330 3.899 1.420 1.00 0.00 C ATOM 250 CG GLU A 15 -14.761 5.170 0.713 1.00 0.00 C ATOM 251 CD GLU A 15 -16.256 5.378 0.748 1.00 0.00 C ATOM 252 OE1 GLU A 15 -16.982 4.620 0.070 1.00 0.00 O ATOM 253 OE2 GLU A 15 -16.715 6.309 1.440 1.00 0.00 O ATOM 0 H GLU A 15 -12.877 2.739 -0.575 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.309 4.468 1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.874 3.054 0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -14.609 3.964 2.472 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.269 6.024 1.178 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.427 5.135 -0.324 1.00 0.00 H new ATOM 260 N CYS A 16 -11.339 2.367 2.723 1.00 0.00 N ATOM 261 CA CYS A 16 -10.857 1.180 3.385 1.00 0.00 C ATOM 262 C CYS A 16 -11.091 1.274 4.882 1.00 0.00 C ATOM 263 O CYS A 16 -10.583 2.181 5.545 1.00 0.00 O ATOM 264 CB CYS A 16 -9.379 0.967 3.093 1.00 0.00 C ATOM 265 SG CYS A 16 -8.948 -0.770 2.932 1.00 0.00 S ATOM 0 H CYS A 16 -10.745 3.189 2.833 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.412 0.324 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.115 1.489 2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.787 1.412 3.893 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.575 -1.233 4.088 1.00 0.00 H new ATOM 271 N PRO A 17 -11.916 0.361 5.416 1.00 0.00 N ATOM 272 CA PRO A 17 -12.219 0.296 6.850 1.00 0.00 C ATOM 273 C PRO A 17 -10.971 0.130 7.707 1.00 0.00 C ATOM 274 O PRO A 17 -9.942 -0.363 7.244 1.00 0.00 O ATOM 275 CB PRO A 17 -13.103 -0.945 6.969 1.00 0.00 C ATOM 276 CG PRO A 17 -13.701 -1.115 5.620 1.00 0.00 C ATOM 277 CD PRO A 17 -12.647 -0.665 4.653 1.00 0.00 C ATOM 0 HA PRO A 17 -12.688 1.215 7.203 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.520 -1.820 7.256 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.873 -0.811 7.729 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.978 -2.154 5.442 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.609 -0.520 5.516 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.996 -1.486 4.354 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -13.083 -0.256 3.742 1.00 0.00 H new ATOM 285 N ALA A 18 -11.096 0.499 8.973 1.00 0.00 N ATOM 286 CA ALA A 18 -9.973 0.496 9.906 1.00 0.00 C ATOM 287 C ALA A 18 -9.608 -0.916 10.353 1.00 0.00 C ATOM 288 O ALA A 18 -8.821 -1.096 11.281 1.00 0.00 O ATOM 289 CB ALA A 18 -10.298 1.358 11.114 1.00 0.00 C ATOM 0 H ALA A 18 -11.976 0.809 9.385 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.110 0.909 9.385 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.455 1.350 11.804 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.492 2.381 10.790 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.181 0.963 11.616 1.00 0.00 H new ATOM 295 N ASP A 19 -10.221 -1.906 9.725 1.00 0.00 N ATOM 296 CA ASP A 19 -9.943 -3.305 10.025 1.00 0.00 C ATOM 297 C ASP A 19 -9.734 -4.107 8.745 1.00 0.00 C ATOM 298 O ASP A 19 -9.351 -5.275 8.783 1.00 0.00 O ATOM 299 CB ASP A 19 -11.099 -3.914 10.810 1.00 0.00 C ATOM 300 CG ASP A 19 -12.390 -3.909 10.014 1.00 0.00 C ATOM 301 OD1 ASP A 19 -12.626 -4.861 9.242 1.00 0.00 O ATOM 302 OD2 ASP A 19 -13.177 -2.947 10.150 1.00 0.00 O ATOM 0 H ASP A 19 -10.922 -1.766 8.997 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.031 -3.344 10.621 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.849 -4.938 11.089 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.242 -3.357 11.736 1.00 0.00 H new ATOM 307 N THR A 20 -9.980 -3.471 7.616 1.00 0.00 N ATOM 308 CA THR A 20 -9.967 -4.145 6.337 1.00 0.00 C ATOM 309 C THR A 20 -8.809 -3.638 5.487 1.00 0.00 C ATOM 310 O THR A 20 -8.681 -2.437 5.273 1.00 0.00 O ATOM 311 CB THR A 20 -11.305 -3.914 5.615 1.00 0.00 C ATOM 312 OG1 THR A 20 -12.362 -4.609 6.298 1.00 0.00 O ATOM 313 CG2 THR A 20 -11.240 -4.360 4.169 1.00 0.00 C ATOM 0 H THR A 20 -10.194 -2.475 7.562 1.00 0.00 H new ATOM 0 HA THR A 20 -9.833 -5.215 6.498 1.00 0.00 H new ATOM 0 HB THR A 20 -11.510 -2.844 5.627 1.00 0.00 H new ATOM 0 HG1 THR A 20 -12.239 -4.521 7.266 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.203 -4.182 3.690 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.466 -3.796 3.649 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.005 -5.423 4.126 1.00 0.00 H new ATOM 321 N TYR A 21 -7.981 -4.560 5.001 1.00 0.00 N ATOM 322 CA TYR A 21 -6.742 -4.205 4.313 1.00 0.00 C ATOM 323 C TYR A 21 -7.028 -3.521 2.977 1.00 0.00 C ATOM 324 O TYR A 21 -7.980 -3.888 2.284 1.00 0.00 O ATOM 325 CB TYR A 21 -5.882 -5.448 4.107 1.00 0.00 C ATOM 326 CG TYR A 21 -5.734 -6.294 5.354 1.00 0.00 C ATOM 327 CD1 TYR A 21 -4.769 -6.000 6.306 1.00 0.00 C ATOM 328 CD2 TYR A 21 -6.563 -7.384 5.577 1.00 0.00 C ATOM 329 CE1 TYR A 21 -4.635 -6.769 7.447 1.00 0.00 C ATOM 330 CE2 TYR A 21 -6.436 -8.158 6.713 1.00 0.00 C ATOM 331 CZ TYR A 21 -5.471 -7.847 7.646 1.00 0.00 C ATOM 332 OH TYR A 21 -5.340 -8.614 8.781 1.00 0.00 O ATOM 0 H TYR A 21 -8.147 -5.564 5.072 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.196 -3.498 4.937 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -6.320 -6.056 3.315 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.893 -5.143 3.765 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.112 -5.157 6.153 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.321 -7.631 4.849 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.879 -6.526 8.179 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.090 -9.003 6.870 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.006 -9.333 8.768 1.00 0.00 H new ATOM 342 N ILE A 22 -6.189 -2.533 2.633 1.00 0.00 N ATOM 343 CA ILE A 22 -6.426 -1.635 1.493 1.00 0.00 C ATOM 344 C ILE A 22 -6.871 -2.375 0.239 1.00 0.00 C ATOM 345 O ILE A 22 -7.802 -1.935 -0.418 1.00 0.00 O ATOM 346 CB ILE A 22 -5.177 -0.777 1.176 1.00 0.00 C ATOM 347 CG1 ILE A 22 -5.000 0.278 2.268 1.00 0.00 C ATOM 348 CG2 ILE A 22 -5.313 -0.112 -0.190 1.00 0.00 C ATOM 349 CD1 ILE A 22 -3.557 0.580 2.636 1.00 0.00 C ATOM 0 H ILE A 22 -5.326 -2.334 3.138 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.242 -0.980 1.799 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.298 -1.421 1.149 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.478 1.202 1.942 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.526 -0.054 3.163 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.425 0.486 -0.393 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.419 -0.878 -0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.193 0.531 -0.195 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.532 1.339 3.418 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.076 -0.329 2.997 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.026 0.947 1.757 1.00 0.00 H new ATOM 361 N LEU A 23 -6.243 -3.511 -0.063 1.00 0.00 N ATOM 362 CA LEU A 23 -6.509 -4.226 -1.316 1.00 0.00 C ATOM 363 C LEU A 23 -7.996 -4.531 -1.532 1.00 0.00 C ATOM 364 O LEU A 23 -8.442 -4.614 -2.669 1.00 0.00 O ATOM 365 CB LEU A 23 -5.670 -5.512 -1.432 1.00 0.00 C ATOM 366 CG LEU A 23 -5.603 -6.413 -0.189 1.00 0.00 C ATOM 367 CD1 LEU A 23 -6.923 -7.124 0.064 1.00 0.00 C ATOM 368 CD2 LEU A 23 -4.490 -7.432 -0.346 1.00 0.00 C ATOM 0 H LEU A 23 -5.549 -3.956 0.538 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.205 -3.545 -2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.067 -6.102 -2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.652 -5.230 -1.702 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.398 -5.776 0.671 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.834 -7.751 0.951 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.710 -6.386 0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.172 -7.746 -0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.450 -8.066 0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.682 -8.048 -1.225 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.538 -6.915 -0.466 1.00 0.00 H new ATOM 380 N ASP A 24 -8.759 -4.665 -0.450 1.00 0.00 N ATOM 381 CA ASP A 24 -10.188 -4.978 -0.545 1.00 0.00 C ATOM 382 C ASP A 24 -10.950 -3.818 -1.165 1.00 0.00 C ATOM 383 O ASP A 24 -11.705 -3.980 -2.126 1.00 0.00 O ATOM 384 CB ASP A 24 -10.740 -5.265 0.848 1.00 0.00 C ATOM 385 CG ASP A 24 -12.208 -5.647 0.849 1.00 0.00 C ATOM 386 OD1 ASP A 24 -13.071 -4.745 0.786 1.00 0.00 O ATOM 387 OD2 ASP A 24 -12.505 -6.857 0.944 1.00 0.00 O ATOM 0 H ASP A 24 -8.414 -4.562 0.504 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.312 -5.856 -1.179 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.162 -6.071 1.300 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.601 -4.384 1.474 1.00 0.00 H new ATOM 392 N ALA A 25 -10.741 -2.647 -0.602 1.00 0.00 N ATOM 393 CA ALA A 25 -11.330 -1.424 -1.115 1.00 0.00 C ATOM 394 C ALA A 25 -10.632 -1.005 -2.404 1.00 0.00 C ATOM 395 O ALA A 25 -11.228 -0.379 -3.278 1.00 0.00 O ATOM 396 CB ALA A 25 -11.245 -0.347 -0.057 1.00 0.00 C ATOM 0 H ALA A 25 -10.158 -2.514 0.224 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.381 -1.589 -1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.687 0.574 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.787 -0.668 0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.200 -0.170 0.198 1.00 0.00 H new ATOM 402 N ALA A 26 -9.362 -1.362 -2.502 1.00 0.00 N ATOM 403 CA ALA A 26 -8.553 -1.081 -3.674 1.00 0.00 C ATOM 404 C ALA A 26 -9.168 -1.713 -4.924 1.00 0.00 C ATOM 405 O ALA A 26 -9.369 -1.044 -5.939 1.00 0.00 O ATOM 406 CB ALA A 26 -7.145 -1.595 -3.466 1.00 0.00 C ATOM 0 H ALA A 26 -8.861 -1.858 -1.765 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.520 -0.001 -3.820 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.545 -1.380 -4.350 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.703 -1.104 -2.599 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.172 -2.672 -3.299 1.00 0.00 H new ATOM 412 N GLU A 27 -9.478 -3.008 -4.842 1.00 0.00 N ATOM 413 CA GLU A 27 -10.091 -3.715 -5.951 1.00 0.00 C ATOM 414 C GLU A 27 -11.521 -3.236 -6.160 1.00 0.00 C ATOM 415 O GLU A 27 -12.018 -3.214 -7.283 1.00 0.00 O ATOM 416 CB GLU A 27 -10.067 -5.224 -5.716 1.00 0.00 C ATOM 417 CG GLU A 27 -10.602 -5.651 -4.360 1.00 0.00 C ATOM 418 CD GLU A 27 -11.292 -6.996 -4.399 1.00 0.00 C ATOM 419 OE1 GLU A 27 -10.603 -8.031 -4.310 1.00 0.00 O ATOM 420 OE2 GLU A 27 -12.536 -7.025 -4.513 1.00 0.00 O ATOM 0 H GLU A 27 -9.312 -3.583 -4.016 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.514 -3.501 -6.850 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.653 -5.711 -6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.042 -5.580 -5.818 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.779 -5.690 -3.646 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.303 -4.899 -3.998 1.00 0.00 H new ATOM 427 N GLU A 28 -12.172 -2.850 -5.064 1.00 0.00 N ATOM 428 CA GLU A 28 -13.510 -2.270 -5.115 1.00 0.00 C ATOM 429 C GLU A 28 -13.500 -1.051 -6.025 1.00 0.00 C ATOM 430 O GLU A 28 -14.386 -0.858 -6.855 1.00 0.00 O ATOM 431 CB GLU A 28 -13.940 -1.843 -3.711 1.00 0.00 C ATOM 432 CG GLU A 28 -15.397 -2.126 -3.376 1.00 0.00 C ATOM 433 CD GLU A 28 -16.374 -1.417 -4.293 1.00 0.00 C ATOM 434 OE1 GLU A 28 -16.619 -0.209 -4.091 1.00 0.00 O ATOM 435 OE2 GLU A 28 -16.912 -2.065 -5.212 1.00 0.00 O ATOM 0 H GLU A 28 -11.789 -2.930 -4.122 1.00 0.00 H new ATOM 0 HA GLU A 28 -14.208 -3.013 -5.501 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -13.309 -2.352 -2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -13.757 -0.774 -3.600 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -15.573 -3.200 -3.431 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.591 -1.823 -2.347 1.00 0.00 H new ATOM 442 N ALA A 29 -12.478 -0.237 -5.840 1.00 0.00 N ATOM 443 CA ALA A 29 -12.287 0.970 -6.632 1.00 0.00 C ATOM 444 C ALA A 29 -11.962 0.660 -8.093 1.00 0.00 C ATOM 445 O ALA A 29 -12.262 1.455 -8.982 1.00 0.00 O ATOM 446 CB ALA A 29 -11.192 1.793 -6.013 1.00 0.00 C ATOM 0 H ALA A 29 -11.755 -0.391 -5.137 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.223 1.529 -6.632 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.042 2.699 -6.600 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.471 2.062 -4.994 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.268 1.215 -5.995 1.00 0.00 H new ATOM 452 N GLY A 30 -11.346 -0.491 -8.338 1.00 0.00 N ATOM 453 CA GLY A 30 -11.125 -0.923 -9.705 1.00 0.00 C ATOM 454 C GLY A 30 -9.661 -1.009 -10.082 1.00 0.00 C ATOM 455 O GLY A 30 -9.330 -1.135 -11.261 1.00 0.00 O ATOM 0 H GLY A 30 -10.998 -1.128 -7.621 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.587 -1.900 -9.848 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.626 -0.231 -10.382 1.00 0.00 H new ATOM 459 N LEU A 31 -8.781 -0.945 -9.094 1.00 0.00 N ATOM 460 CA LEU A 31 -7.347 -0.952 -9.354 1.00 0.00 C ATOM 461 C LEU A 31 -6.866 -2.351 -9.722 1.00 0.00 C ATOM 462 O LEU A 31 -7.317 -3.347 -9.146 1.00 0.00 O ATOM 463 CB LEU A 31 -6.595 -0.479 -8.120 1.00 0.00 C ATOM 464 CG LEU A 31 -7.296 0.605 -7.311 1.00 0.00 C ATOM 465 CD1 LEU A 31 -6.445 0.977 -6.130 1.00 0.00 C ATOM 466 CD2 LEU A 31 -7.599 1.833 -8.153 1.00 0.00 C ATOM 0 H LEU A 31 -9.032 -0.888 -8.107 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.153 -0.280 -10.190 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.417 -1.337 -7.471 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.619 -0.105 -8.430 1.00 0.00 H new ATOM 0 HG LEU A 31 -8.251 0.208 -6.966 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.946 1.753 -5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.289 0.099 -5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.482 1.349 -6.479 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.099 2.581 -7.538 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.668 2.246 -8.542 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.248 1.554 -8.983 1.00 0.00 H new ATOM 478 N ASP A 32 -5.949 -2.423 -10.672 1.00 0.00 N ATOM 479 CA ASP A 32 -5.327 -3.689 -11.043 1.00 0.00 C ATOM 480 C ASP A 32 -4.139 -3.964 -10.130 1.00 0.00 C ATOM 481 O ASP A 32 -2.979 -3.915 -10.537 1.00 0.00 O ATOM 482 CB ASP A 32 -4.898 -3.666 -12.510 1.00 0.00 C ATOM 483 CG ASP A 32 -4.192 -4.938 -12.943 1.00 0.00 C ATOM 484 OD1 ASP A 32 -4.757 -6.039 -12.751 1.00 0.00 O ATOM 485 OD2 ASP A 32 -3.074 -4.842 -13.492 1.00 0.00 O ATOM 0 H ASP A 32 -5.616 -1.619 -11.204 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.053 -4.493 -10.922 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.776 -3.513 -13.137 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.236 -2.816 -12.676 1.00 0.00 H new ATOM 490 N LEU A 33 -4.451 -4.218 -8.875 1.00 0.00 N ATOM 491 CA LEU A 33 -3.449 -4.444 -7.852 1.00 0.00 C ATOM 492 C LEU A 33 -3.075 -5.926 -7.792 1.00 0.00 C ATOM 493 O LEU A 33 -3.955 -6.786 -7.739 1.00 0.00 O ATOM 494 CB LEU A 33 -4.023 -3.967 -6.516 1.00 0.00 C ATOM 495 CG LEU A 33 -3.014 -3.408 -5.520 1.00 0.00 C ATOM 496 CD1 LEU A 33 -3.731 -2.559 -4.486 1.00 0.00 C ATOM 497 CD2 LEU A 33 -2.255 -4.529 -4.838 1.00 0.00 C ATOM 0 H LEU A 33 -5.411 -4.274 -8.534 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.539 -3.889 -8.081 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.770 -3.199 -6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.543 -4.802 -6.047 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.297 -2.789 -6.060 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.006 -2.161 -3.776 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.242 -1.734 -4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.461 -3.171 -3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.540 -4.107 -4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.956 -5.171 -4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.722 -5.116 -5.586 1.00 0.00 H new ATOM 509 N PRO A 34 -1.763 -6.242 -7.828 1.00 0.00 N ATOM 510 CA PRO A 34 -1.275 -7.624 -7.732 1.00 0.00 C ATOM 511 C PRO A 34 -1.692 -8.279 -6.421 1.00 0.00 C ATOM 512 O PRO A 34 -1.727 -7.630 -5.377 1.00 0.00 O ATOM 513 CB PRO A 34 0.250 -7.486 -7.805 1.00 0.00 C ATOM 514 CG PRO A 34 0.527 -6.061 -7.470 1.00 0.00 C ATOM 515 CD PRO A 34 -0.656 -5.284 -7.967 1.00 0.00 C ATOM 0 HA PRO A 34 -1.685 -8.257 -8.519 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.741 -8.159 -7.102 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.621 -7.737 -8.799 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.657 -5.930 -6.396 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.446 -5.720 -7.946 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.825 -4.384 -7.376 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.525 -4.966 -9.001 1.00 0.00 H new ATOM 523 N TYR A 35 -1.999 -9.564 -6.477 1.00 0.00 N ATOM 524 CA TYR A 35 -2.570 -10.254 -5.333 1.00 0.00 C ATOM 525 C TYR A 35 -2.300 -11.752 -5.418 1.00 0.00 C ATOM 526 O TYR A 35 -2.333 -12.328 -6.506 1.00 0.00 O ATOM 527 CB TYR A 35 -4.079 -9.980 -5.305 1.00 0.00 C ATOM 528 CG TYR A 35 -4.842 -10.700 -4.218 1.00 0.00 C ATOM 529 CD1 TYR A 35 -4.891 -10.197 -2.927 1.00 0.00 C ATOM 530 CD2 TYR A 35 -5.532 -11.873 -4.493 1.00 0.00 C ATOM 531 CE1 TYR A 35 -5.605 -10.844 -1.938 1.00 0.00 C ATOM 532 CE2 TYR A 35 -6.245 -12.527 -3.510 1.00 0.00 C ATOM 533 CZ TYR A 35 -6.280 -12.008 -2.235 1.00 0.00 C ATOM 534 OH TYR A 35 -6.998 -12.654 -1.252 1.00 0.00 O ATOM 0 H TYR A 35 -1.863 -10.150 -7.301 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.110 -9.888 -4.415 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -4.236 -8.908 -5.188 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.501 -10.260 -6.270 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.363 -9.285 -2.691 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.510 -12.280 -5.493 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.634 -10.440 -0.937 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.773 -13.441 -3.739 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.415 -13.458 -1.626 1.00 0.00 H new ATOM 544 N SER A 36 -2.026 -12.379 -4.277 1.00 0.00 N ATOM 545 CA SER A 36 -1.849 -13.824 -4.235 1.00 0.00 C ATOM 546 C SER A 36 -2.090 -14.390 -2.832 1.00 0.00 C ATOM 547 O SER A 36 -3.091 -15.068 -2.599 1.00 0.00 O ATOM 548 CB SER A 36 -0.456 -14.214 -4.748 1.00 0.00 C ATOM 549 OG SER A 36 0.561 -13.474 -4.099 1.00 0.00 O ATOM 0 H SER A 36 -1.923 -11.911 -3.376 1.00 0.00 H new ATOM 0 HA SER A 36 -2.598 -14.263 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.292 -15.279 -4.586 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.402 -14.043 -5.823 1.00 0.00 H new ATOM 0 HG SER A 36 0.163 -12.708 -3.636 1.00 0.00 H new ATOM 555 N CYS A 37 -1.193 -14.098 -1.894 1.00 0.00 N ATOM 556 CA CYS A 37 -1.248 -14.720 -0.575 1.00 0.00 C ATOM 557 C CYS A 37 -2.238 -14.027 0.351 1.00 0.00 C ATOM 558 O CYS A 37 -2.867 -14.680 1.176 1.00 0.00 O ATOM 559 CB CYS A 37 0.132 -14.713 0.083 1.00 0.00 C ATOM 560 SG CYS A 37 0.708 -13.062 0.558 1.00 0.00 S ATOM 0 H CYS A 37 -0.425 -13.439 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.584 -15.745 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.105 -15.347 0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.854 -15.156 -0.603 1.00 0.00 H new ATOM 565 N ARG A 38 -2.330 -12.696 0.213 1.00 0.00 N ATOM 566 CA ARG A 38 -3.145 -11.821 1.077 1.00 0.00 C ATOM 567 C ARG A 38 -2.607 -11.806 2.510 1.00 0.00 C ATOM 568 O ARG A 38 -3.216 -11.230 3.412 1.00 0.00 O ATOM 569 CB ARG A 38 -4.645 -12.196 1.057 1.00 0.00 C ATOM 570 CG ARG A 38 -5.068 -13.250 2.076 1.00 0.00 C ATOM 571 CD ARG A 38 -6.549 -13.564 1.970 1.00 0.00 C ATOM 572 NE ARG A 38 -7.376 -12.402 2.284 1.00 0.00 N ATOM 573 CZ ARG A 38 -8.702 -12.381 2.182 1.00 0.00 C ATOM 574 NH1 ARG A 38 -9.362 -13.456 1.769 1.00 0.00 N ATOM 575 NH2 ARG A 38 -9.369 -11.281 2.497 1.00 0.00 N ATOM 0 H ARG A 38 -1.831 -12.185 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.064 -10.815 0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.231 -11.293 1.229 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.899 -12.556 0.060 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -4.490 -14.161 1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -4.841 -12.897 3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.776 -13.909 0.961 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.797 -14.380 2.649 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.907 -11.553 2.601 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.852 -14.306 1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -10.379 -13.432 1.693 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.866 -10.453 2.817 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -10.386 -11.261 2.420 1.00 0.00 H new ATOM 589 N ALA A 39 -1.438 -12.407 2.701 1.00 0.00 N ATOM 590 CA ALA A 39 -0.844 -12.531 4.023 1.00 0.00 C ATOM 591 C ALA A 39 0.437 -11.715 4.131 1.00 0.00 C ATOM 592 O ALA A 39 1.073 -11.675 5.182 1.00 0.00 O ATOM 593 CB ALA A 39 -0.570 -13.993 4.341 1.00 0.00 C ATOM 0 H ALA A 39 -0.882 -12.818 1.951 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.554 -12.137 4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.125 -14.072 5.333 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.505 -14.552 4.317 1.00 0.00 H new ATOM 0 HB3 ALA A 39 0.117 -14.404 3.601 1.00 0.00 H new ATOM 599 N GLY A 40 0.812 -11.065 3.036 1.00 0.00 N ATOM 600 CA GLY A 40 1.990 -10.220 3.042 1.00 0.00 C ATOM 601 C GLY A 40 3.273 -11.021 2.982 1.00 0.00 C ATOM 602 O GLY A 40 4.262 -10.667 3.624 1.00 0.00 O ATOM 0 H GLY A 40 0.321 -11.108 2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.950 -9.539 2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.989 -9.606 3.943 1.00 0.00 H new ATOM 606 N ALA A 41 3.263 -12.099 2.208 1.00 0.00 N ATOM 607 CA ALA A 41 4.419 -12.978 2.112 1.00 0.00 C ATOM 608 C ALA A 41 5.365 -12.544 0.994 1.00 0.00 C ATOM 609 O ALA A 41 6.479 -13.059 0.876 1.00 0.00 O ATOM 610 CB ALA A 41 3.967 -14.414 1.902 1.00 0.00 C ATOM 0 H ALA A 41 2.467 -12.385 1.638 1.00 0.00 H new ATOM 0 HA ALA A 41 4.970 -12.912 3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.840 -15.063 1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.348 -14.727 2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.388 -14.482 0.981 1.00 0.00 H new ATOM 616 N CYS A 42 4.924 -11.601 0.179 1.00 0.00 N ATOM 617 CA CYS A 42 5.758 -11.053 -0.878 1.00 0.00 C ATOM 618 C CYS A 42 5.791 -9.533 -0.786 1.00 0.00 C ATOM 619 O CYS A 42 5.125 -8.941 0.064 1.00 0.00 O ATOM 620 CB CYS A 42 5.247 -11.507 -2.249 1.00 0.00 C ATOM 621 SG CYS A 42 3.487 -11.210 -2.523 1.00 0.00 S ATOM 0 H CYS A 42 3.989 -11.197 0.229 1.00 0.00 H new ATOM 0 HA CYS A 42 6.775 -11.426 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.815 -10.992 -3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.446 -12.573 -2.363 1.00 0.00 H new ATOM 626 N SER A 43 6.580 -8.903 -1.643 1.00 0.00 N ATOM 627 CA SER A 43 6.749 -7.461 -1.595 1.00 0.00 C ATOM 628 C SER A 43 6.382 -6.802 -2.922 1.00 0.00 C ATOM 629 O SER A 43 6.478 -5.581 -3.064 1.00 0.00 O ATOM 630 CB SER A 43 8.190 -7.131 -1.209 1.00 0.00 C ATOM 631 OG SER A 43 9.109 -7.937 -1.929 1.00 0.00 O ATOM 0 H SER A 43 7.112 -9.368 -2.379 1.00 0.00 H new ATOM 0 HA SER A 43 6.070 -7.061 -0.842 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.391 -6.078 -1.408 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.327 -7.285 -0.139 1.00 0.00 H new ATOM 0 HG SER A 43 10.024 -7.705 -1.665 1.00 0.00 H new ATOM 637 N SER A 44 5.939 -7.605 -3.883 1.00 0.00 N ATOM 638 CA SER A 44 5.568 -7.093 -5.198 1.00 0.00 C ATOM 639 C SER A 44 4.272 -6.293 -5.120 1.00 0.00 C ATOM 640 O SER A 44 4.025 -5.392 -5.924 1.00 0.00 O ATOM 641 CB SER A 44 5.431 -8.251 -6.187 1.00 0.00 C ATOM 642 OG SER A 44 6.662 -8.946 -6.314 1.00 0.00 O ATOM 0 H SER A 44 5.828 -8.613 -3.777 1.00 0.00 H new ATOM 0 HA SER A 44 6.354 -6.424 -5.548 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.654 -8.936 -5.848 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.119 -7.871 -7.160 1.00 0.00 H new ATOM 0 HG SER A 44 7.405 -8.322 -6.177 1.00 0.00 H new ATOM 648 N CYS A 45 3.460 -6.630 -4.136 1.00 0.00 N ATOM 649 CA CYS A 45 2.199 -5.956 -3.896 1.00 0.00 C ATOM 650 C CYS A 45 2.345 -4.905 -2.803 1.00 0.00 C ATOM 651 O CYS A 45 1.355 -4.412 -2.260 1.00 0.00 O ATOM 652 CB CYS A 45 1.179 -7.010 -3.492 1.00 0.00 C ATOM 653 SG CYS A 45 1.983 -8.527 -2.932 1.00 0.00 S ATOM 0 H CYS A 45 3.658 -7.383 -3.477 1.00 0.00 H new ATOM 0 HA CYS A 45 1.873 -5.439 -4.799 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.545 -6.618 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.529 -7.232 -4.338 1.00 0.00 H new ATOM 658 N ALA A 46 3.580 -4.560 -2.466 1.00 0.00 N ATOM 659 CA ALA A 46 3.802 -3.580 -1.425 1.00 0.00 C ATOM 660 C ALA A 46 3.549 -2.175 -1.954 1.00 0.00 C ATOM 661 O ALA A 46 4.320 -1.655 -2.767 1.00 0.00 O ATOM 662 CB ALA A 46 5.208 -3.707 -0.849 1.00 0.00 C ATOM 0 H ALA A 46 4.426 -4.939 -2.892 1.00 0.00 H new ATOM 0 HA ALA A 46 3.096 -3.770 -0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.350 -2.960 -0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.339 -4.703 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.941 -3.549 -1.640 1.00 0.00 H new ATOM 668 N GLY A 47 2.490 -1.555 -1.449 1.00 0.00 N ATOM 669 CA GLY A 47 2.116 -0.229 -1.888 1.00 0.00 C ATOM 670 C GLY A 47 2.973 0.833 -1.248 1.00 0.00 C ATOM 671 O GLY A 47 3.805 0.537 -0.394 1.00 0.00 O ATOM 0 H GLY A 47 1.879 -1.954 -0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.207 -0.166 -2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.069 -0.047 -1.645 1.00 0.00 H new ATOM 675 N LYS A 48 2.823 2.067 -1.686 1.00 0.00 N ATOM 676 CA LYS A 48 3.598 3.161 -1.133 1.00 0.00 C ATOM 677 C LYS A 48 2.687 4.165 -0.462 1.00 0.00 C ATOM 678 O LYS A 48 1.761 4.678 -1.076 1.00 0.00 O ATOM 679 CB LYS A 48 4.398 3.879 -2.222 1.00 0.00 C ATOM 680 CG LYS A 48 5.623 3.160 -2.738 1.00 0.00 C ATOM 681 CD LYS A 48 5.488 1.654 -2.699 1.00 0.00 C ATOM 682 CE LYS A 48 6.478 1.049 -1.741 1.00 0.00 C ATOM 683 NZ LYS A 48 6.689 -0.397 -2.018 1.00 0.00 N ATOM 0 H LYS A 48 2.172 2.338 -2.423 1.00 0.00 H new ATOM 0 HA LYS A 48 4.287 2.736 -0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.733 4.070 -3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.709 4.849 -1.835 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.817 3.475 -3.763 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.488 3.457 -2.145 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.475 1.384 -2.400 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.646 1.245 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.428 1.578 -1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.122 1.177 -0.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.269 -0.814 -1.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.769 -0.881 -2.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.177 -0.508 -2.930 1.00 0.00 H new ATOM 697 N VAL A 49 2.960 4.457 0.784 1.00 0.00 N ATOM 698 CA VAL A 49 2.232 5.502 1.477 1.00 0.00 C ATOM 699 C VAL A 49 2.688 6.865 0.941 1.00 0.00 C ATOM 700 O VAL A 49 3.727 7.396 1.329 1.00 0.00 O ATOM 701 CB VAL A 49 2.383 5.395 3.035 1.00 0.00 C ATOM 702 CG1 VAL A 49 2.361 6.761 3.709 1.00 0.00 C ATOM 703 CG2 VAL A 49 1.254 4.562 3.610 1.00 0.00 C ATOM 0 H VAL A 49 3.676 3.992 1.342 1.00 0.00 H new ATOM 0 HA VAL A 49 1.167 5.383 1.280 1.00 0.00 H new ATOM 0 HB VAL A 49 3.348 4.926 3.228 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.469 6.637 4.787 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.184 7.367 3.330 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.415 7.258 3.494 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.367 4.493 4.692 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.299 5.031 3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.283 3.562 3.178 1.00 0.00 H new ATOM 713 N ALA A 50 1.934 7.386 -0.023 1.00 0.00 N ATOM 714 CA ALA A 50 2.210 8.689 -0.591 1.00 0.00 C ATOM 715 C ALA A 50 1.753 9.775 0.364 1.00 0.00 C ATOM 716 O ALA A 50 2.333 10.858 0.437 1.00 0.00 O ATOM 717 CB ALA A 50 1.468 8.804 -1.903 1.00 0.00 C ATOM 0 H ALA A 50 1.123 6.916 -0.425 1.00 0.00 H new ATOM 0 HA ALA A 50 3.281 8.806 -0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.663 9.780 -2.347 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.807 8.022 -2.582 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.398 8.693 -1.727 1.00 0.00 H new ATOM 723 N ALA A 51 0.694 9.463 1.087 1.00 0.00 N ATOM 724 CA ALA A 51 0.099 10.378 2.033 1.00 0.00 C ATOM 725 C ALA A 51 -0.528 9.604 3.170 1.00 0.00 C ATOM 726 O ALA A 51 -0.668 8.384 3.081 1.00 0.00 O ATOM 727 CB ALA A 51 -0.963 11.199 1.342 1.00 0.00 C ATOM 0 H ALA A 51 0.222 8.561 1.031 1.00 0.00 H new ATOM 0 HA ALA A 51 0.872 11.037 2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.412 11.889 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.513 11.764 0.526 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.733 10.538 0.944 1.00 0.00 H new ATOM 733 N GLY A 52 -0.923 10.316 4.216 1.00 0.00 N ATOM 734 CA GLY A 52 -1.625 9.700 5.323 1.00 0.00 C ATOM 735 C GLY A 52 -0.841 8.580 5.972 1.00 0.00 C ATOM 736 O GLY A 52 0.384 8.523 5.857 1.00 0.00 O ATOM 0 H GLY A 52 -0.768 11.319 4.317 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.849 10.460 6.072 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.579 9.310 4.969 1.00 0.00 H new ATOM 740 N THR A 53 -1.542 7.690 6.660 1.00 0.00 N ATOM 741 CA THR A 53 -0.899 6.550 7.290 1.00 0.00 C ATOM 742 C THR A 53 -1.738 5.294 7.145 1.00 0.00 C ATOM 743 O THR A 53 -2.921 5.352 6.791 1.00 0.00 O ATOM 744 CB THR A 53 -0.637 6.795 8.785 1.00 0.00 C ATOM 745 OG1 THR A 53 -1.869 7.112 9.454 1.00 0.00 O ATOM 746 CG2 THR A 53 0.361 7.924 8.986 1.00 0.00 C ATOM 0 H THR A 53 -2.552 7.736 6.795 1.00 0.00 H new ATOM 0 HA THR A 53 0.054 6.416 6.778 1.00 0.00 H new ATOM 0 HB THR A 53 -0.216 5.884 9.210 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.294 6.286 9.766 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.528 8.076 10.052 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.304 7.666 8.504 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.033 8.840 8.546 1.00 0.00 H new ATOM 754 N VAL A 54 -1.116 4.163 7.433 1.00 0.00 N ATOM 755 CA VAL A 54 -1.755 2.863 7.332 1.00 0.00 C ATOM 756 C VAL A 54 -1.289 1.978 8.490 1.00 0.00 C ATOM 757 O VAL A 54 -0.331 2.319 9.183 1.00 0.00 O ATOM 758 CB VAL A 54 -1.388 2.163 6.012 1.00 0.00 C ATOM 759 CG1 VAL A 54 -1.821 2.985 4.804 1.00 0.00 C ATOM 760 CG2 VAL A 54 0.108 1.883 5.979 1.00 0.00 C ATOM 0 H VAL A 54 -0.146 4.122 7.746 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.834 3.015 7.367 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.925 1.216 5.961 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.546 2.460 3.889 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.901 3.128 4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.326 3.956 4.828 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.365 1.387 5.043 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.656 2.822 6.054 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.376 1.239 6.816 1.00 0.00 H new ATOM 770 N ASP A 55 -1.958 0.854 8.694 1.00 0.00 N ATOM 771 CA ASP A 55 -1.515 -0.122 9.681 1.00 0.00 C ATOM 772 C ASP A 55 -0.977 -1.353 8.977 1.00 0.00 C ATOM 773 O ASP A 55 -1.734 -2.224 8.555 1.00 0.00 O ATOM 774 CB ASP A 55 -2.652 -0.517 10.624 1.00 0.00 C ATOM 775 CG ASP A 55 -2.136 -1.069 11.940 1.00 0.00 C ATOM 776 OD1 ASP A 55 -1.362 -2.050 11.922 1.00 0.00 O ATOM 777 OD2 ASP A 55 -2.487 -0.503 12.999 1.00 0.00 O ATOM 0 H ASP A 55 -2.807 0.594 8.192 1.00 0.00 H new ATOM 0 HA ASP A 55 -0.726 0.334 10.279 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.281 0.352 10.817 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.281 -1.264 10.140 1.00 0.00 H new ATOM 782 N GLN A 56 0.337 -1.404 8.851 1.00 0.00 N ATOM 783 CA GLN A 56 1.020 -2.505 8.199 1.00 0.00 C ATOM 784 C GLN A 56 1.611 -3.405 9.268 1.00 0.00 C ATOM 785 O GLN A 56 2.825 -3.597 9.362 1.00 0.00 O ATOM 786 CB GLN A 56 2.090 -1.982 7.232 1.00 0.00 C ATOM 787 CG GLN A 56 2.710 -0.668 7.665 1.00 0.00 C ATOM 788 CD GLN A 56 4.062 -0.404 7.044 1.00 0.00 C ATOM 789 OE1 GLN A 56 5.099 -0.823 7.551 1.00 0.00 O ATOM 790 NE2 GLN A 56 4.047 0.332 5.955 1.00 0.00 N ATOM 0 H GLN A 56 0.963 -0.678 9.200 1.00 0.00 H new ATOM 0 HA GLN A 56 0.316 -3.084 7.601 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.876 -2.730 7.134 1.00 0.00 H new ATOM 0 HB3 GLN A 56 1.645 -1.856 6.245 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.034 0.147 7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.811 -0.663 8.750 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.160 0.657 5.571 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.923 0.578 5.494 1.00 0.00 H new ATOM 799 N SER A 57 0.699 -3.926 10.078 1.00 0.00 N ATOM 800 CA SER A 57 1.010 -4.743 11.252 1.00 0.00 C ATOM 801 C SER A 57 2.109 -5.783 10.999 1.00 0.00 C ATOM 802 O SER A 57 3.076 -5.859 11.759 1.00 0.00 O ATOM 803 CB SER A 57 -0.257 -5.470 11.703 1.00 0.00 C ATOM 804 OG SER A 57 -1.393 -4.615 11.685 1.00 0.00 O ATOM 0 H SER A 57 -0.302 -3.791 9.937 1.00 0.00 H new ATOM 0 HA SER A 57 1.381 -4.063 12.019 1.00 0.00 H new ATOM 0 HB2 SER A 57 -0.436 -6.326 11.052 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.112 -5.861 12.710 1.00 0.00 H new ATOM 0 HG SER A 57 -1.133 -3.719 11.984 1.00 0.00 H new ATOM 810 N ASP A 58 1.965 -6.586 9.952 1.00 0.00 N ATOM 811 CA ASP A 58 2.941 -7.639 9.679 1.00 0.00 C ATOM 812 C ASP A 58 4.141 -7.074 8.926 1.00 0.00 C ATOM 813 O ASP A 58 5.171 -6.779 9.534 1.00 0.00 O ATOM 814 CB ASP A 58 2.306 -8.786 8.886 1.00 0.00 C ATOM 815 CG ASP A 58 3.255 -9.953 8.693 1.00 0.00 C ATOM 816 OD1 ASP A 58 3.307 -10.834 9.580 1.00 0.00 O ATOM 817 OD2 ASP A 58 3.953 -9.995 7.660 1.00 0.00 O ATOM 0 H ASP A 58 1.195 -6.532 9.286 1.00 0.00 H new ATOM 0 HA ASP A 58 3.283 -8.036 10.635 1.00 0.00 H new ATOM 0 HB2 ASP A 58 1.412 -9.131 9.405 1.00 0.00 H new ATOM 0 HB3 ASP A 58 1.986 -8.417 7.912 1.00 0.00 H new ATOM 822 N GLN A 59 3.984 -6.924 7.609 1.00 0.00 N ATOM 823 CA GLN A 59 4.992 -6.306 6.745 1.00 0.00 C ATOM 824 C GLN A 59 6.272 -7.148 6.672 1.00 0.00 C ATOM 825 O GLN A 59 7.002 -7.285 7.654 1.00 0.00 O ATOM 826 CB GLN A 59 5.319 -4.895 7.237 1.00 0.00 C ATOM 827 CG GLN A 59 5.897 -4.004 6.160 1.00 0.00 C ATOM 828 CD GLN A 59 4.876 -3.654 5.091 1.00 0.00 C ATOM 829 OE1 GLN A 59 3.682 -3.588 5.360 1.00 0.00 O ATOM 830 NE2 GLN A 59 5.331 -3.441 3.865 1.00 0.00 N ATOM 0 H GLN A 59 3.149 -7.230 7.109 1.00 0.00 H new ATOM 0 HA GLN A 59 4.573 -6.250 5.740 1.00 0.00 H new ATOM 0 HB2 GLN A 59 4.412 -4.436 7.631 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.027 -4.961 8.063 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.273 -3.087 6.614 1.00 0.00 H new ATOM 0 HG3 GLN A 59 6.748 -4.503 5.697 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.331 -3.504 3.674 1.00 0.00 H new ATOM 0 HE22 GLN A 59 4.681 -3.214 3.112 1.00 0.00 H new ATOM 839 N SER A 60 6.549 -7.707 5.502 1.00 0.00 N ATOM 840 CA SER A 60 7.734 -8.535 5.319 1.00 0.00 C ATOM 841 C SER A 60 8.793 -7.787 4.510 1.00 0.00 C ATOM 842 O SER A 60 8.460 -7.092 3.545 1.00 0.00 O ATOM 843 CB SER A 60 7.354 -9.844 4.619 1.00 0.00 C ATOM 844 OG SER A 60 8.429 -10.768 4.637 1.00 0.00 O ATOM 0 H SER A 60 5.972 -7.603 4.668 1.00 0.00 H new ATOM 0 HA SER A 60 8.153 -8.766 6.298 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.486 -10.283 5.110 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.066 -9.638 3.588 1.00 0.00 H new ATOM 0 HG SER A 60 8.158 -11.594 4.185 1.00 0.00 H new ATOM 850 N PHE A 61 10.058 -7.914 4.938 1.00 0.00 N ATOM 851 CA PHE A 61 11.219 -7.303 4.262 1.00 0.00 C ATOM 852 C PHE A 61 11.254 -5.781 4.456 1.00 0.00 C ATOM 853 O PHE A 61 12.311 -5.199 4.690 1.00 0.00 O ATOM 854 CB PHE A 61 11.244 -7.674 2.770 1.00 0.00 C ATOM 855 CG PHE A 61 12.409 -7.096 2.008 1.00 0.00 C ATOM 856 CD1 PHE A 61 13.707 -7.235 2.476 1.00 0.00 C ATOM 857 CD2 PHE A 61 12.202 -6.417 0.821 1.00 0.00 C ATOM 858 CE1 PHE A 61 14.772 -6.703 1.772 1.00 0.00 C ATOM 859 CE2 PHE A 61 13.261 -5.882 0.114 1.00 0.00 C ATOM 860 CZ PHE A 61 14.548 -6.024 0.591 1.00 0.00 C ATOM 0 H PHE A 61 10.309 -8.448 5.770 1.00 0.00 H new ATOM 0 HA PHE A 61 12.118 -7.708 4.726 1.00 0.00 H new ATOM 0 HB2 PHE A 61 11.267 -8.760 2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 61 10.317 -7.334 2.307 1.00 0.00 H new ATOM 0 HD1 PHE A 61 13.888 -7.764 3.400 1.00 0.00 H new ATOM 0 HD2 PHE A 61 11.197 -6.303 0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 61 15.779 -6.819 2.146 1.00 0.00 H new ATOM 0 HE2 PHE A 61 13.082 -5.353 -0.811 1.00 0.00 H new ATOM 0 HZ PHE A 61 15.378 -5.605 0.042 1.00 0.00 H new ATOM 870 N LEU A 62 10.097 -5.155 4.355 1.00 0.00 N ATOM 871 CA LEU A 62 9.949 -3.725 4.580 1.00 0.00 C ATOM 872 C LEU A 62 9.920 -3.445 6.083 1.00 0.00 C ATOM 873 O LEU A 62 9.353 -4.228 6.846 1.00 0.00 O ATOM 874 CB LEU A 62 8.646 -3.281 3.929 1.00 0.00 C ATOM 875 CG LEU A 62 8.424 -1.777 3.808 1.00 0.00 C ATOM 876 CD1 LEU A 62 7.668 -1.471 2.529 1.00 0.00 C ATOM 877 CD2 LEU A 62 7.651 -1.248 5.007 1.00 0.00 C ATOM 0 H LEU A 62 9.225 -5.626 4.113 1.00 0.00 H new ATOM 0 HA LEU A 62 10.785 -3.176 4.147 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.599 -3.714 2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.819 -3.703 4.499 1.00 0.00 H new ATOM 0 HG LEU A 62 9.396 -1.284 3.781 1.00 0.00 H new ATOM 0 HD11 LEU A 62 7.512 -0.395 2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.245 -1.820 1.673 1.00 0.00 H new ATOM 0 HD13 LEU A 62 6.703 -1.977 2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.504 -0.173 4.900 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.682 -1.743 5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 62 8.213 -1.448 5.919 1.00 0.00 H new ATOM 889 N ASP A 63 10.529 -2.347 6.513 1.00 0.00 N ATOM 890 CA ASP A 63 10.568 -2.017 7.936 1.00 0.00 C ATOM 891 C ASP A 63 9.874 -0.692 8.231 1.00 0.00 C ATOM 892 O ASP A 63 9.380 -0.029 7.319 1.00 0.00 O ATOM 893 CB ASP A 63 12.002 -1.964 8.448 1.00 0.00 C ATOM 894 CG ASP A 63 12.664 -3.323 8.489 1.00 0.00 C ATOM 895 OD1 ASP A 63 12.300 -4.142 9.358 1.00 0.00 O ATOM 896 OD2 ASP A 63 13.553 -3.582 7.653 1.00 0.00 O ATOM 0 H ASP A 63 10.999 -1.675 5.906 1.00 0.00 H new ATOM 0 HA ASP A 63 10.031 -2.810 8.456 1.00 0.00 H new ATOM 0 HB2 ASP A 63 12.586 -1.300 7.810 1.00 0.00 H new ATOM 0 HB3 ASP A 63 12.009 -1.532 9.449 1.00 0.00 H new ATOM 901 N ASP A 64 9.862 -0.303 9.502 1.00 0.00 N ATOM 902 CA ASP A 64 9.212 0.913 9.950 1.00 0.00 C ATOM 903 C ASP A 64 9.741 2.137 9.215 1.00 0.00 C ATOM 904 O ASP A 64 8.974 3.020 8.819 1.00 0.00 O ATOM 905 CB ASP A 64 9.443 1.071 11.445 1.00 0.00 C ATOM 906 CG ASP A 64 8.624 0.107 12.274 1.00 0.00 C ATOM 907 OD1 ASP A 64 7.472 0.442 12.621 1.00 0.00 O ATOM 908 OD2 ASP A 64 9.132 -0.987 12.595 1.00 0.00 O ATOM 0 H ASP A 64 10.308 -0.831 10.252 1.00 0.00 H new ATOM 0 HA ASP A 64 8.146 0.835 9.735 1.00 0.00 H new ATOM 0 HB2 ASP A 64 10.501 0.920 11.662 1.00 0.00 H new ATOM 0 HB3 ASP A 64 9.200 2.092 11.739 1.00 0.00 H new ATOM 913 N ALA A 65 11.053 2.170 9.018 1.00 0.00 N ATOM 914 CA ALA A 65 11.709 3.279 8.335 1.00 0.00 C ATOM 915 C ALA A 65 11.122 3.474 6.952 1.00 0.00 C ATOM 916 O ALA A 65 10.958 4.599 6.480 1.00 0.00 O ATOM 917 CB ALA A 65 13.201 3.016 8.222 1.00 0.00 C ATOM 0 H ALA A 65 11.689 1.434 9.325 1.00 0.00 H new ATOM 0 HA ALA A 65 11.546 4.185 8.919 1.00 0.00 H new ATOM 0 HB1 ALA A 65 13.680 3.851 7.710 1.00 0.00 H new ATOM 0 HB2 ALA A 65 13.628 2.908 9.219 1.00 0.00 H new ATOM 0 HB3 ALA A 65 13.367 2.100 7.655 1.00 0.00 H new ATOM 923 N GLN A 66 10.787 2.368 6.319 1.00 0.00 N ATOM 924 CA GLN A 66 10.239 2.388 4.988 1.00 0.00 C ATOM 925 C GLN A 66 8.857 3.026 4.977 1.00 0.00 C ATOM 926 O GLN A 66 8.527 3.745 4.049 1.00 0.00 O ATOM 927 CB GLN A 66 10.188 0.969 4.450 1.00 0.00 C ATOM 928 CG GLN A 66 11.521 0.257 4.548 1.00 0.00 C ATOM 929 CD GLN A 66 12.550 0.826 3.598 1.00 0.00 C ATOM 930 OE1 GLN A 66 13.253 1.784 3.919 1.00 0.00 O ATOM 931 NE2 GLN A 66 12.659 0.215 2.436 1.00 0.00 N ATOM 0 H GLN A 66 10.889 1.434 6.716 1.00 0.00 H new ATOM 0 HA GLN A 66 10.879 2.992 4.345 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.437 0.403 5.001 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.869 0.991 3.408 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.894 0.330 5.570 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.380 -0.803 4.335 1.00 0.00 H new ATOM 0 HE21 GLN A 66 12.053 -0.575 2.217 1.00 0.00 H new ATOM 0 HE22 GLN A 66 13.350 0.532 1.756 1.00 0.00 H new ATOM 940 N MET A 67 8.054 2.790 6.014 1.00 0.00 N ATOM 941 CA MET A 67 6.729 3.393 6.082 1.00 0.00 C ATOM 942 C MET A 67 6.841 4.900 6.259 1.00 0.00 C ATOM 943 O MET A 67 6.048 5.657 5.699 1.00 0.00 O ATOM 944 CB MET A 67 5.890 2.805 7.211 1.00 0.00 C ATOM 945 CG MET A 67 4.438 3.243 7.127 1.00 0.00 C ATOM 946 SD MET A 67 3.434 2.684 8.517 1.00 0.00 S ATOM 947 CE MET A 67 4.193 3.576 9.872 1.00 0.00 C ATOM 0 H MET A 67 8.295 2.194 6.806 1.00 0.00 H new ATOM 0 HA MET A 67 6.226 3.171 5.141 1.00 0.00 H new ATOM 0 HB2 MET A 67 5.943 1.717 7.174 1.00 0.00 H new ATOM 0 HB3 MET A 67 6.307 3.112 8.170 1.00 0.00 H new ATOM 0 HG2 MET A 67 4.398 4.331 7.075 1.00 0.00 H new ATOM 0 HG3 MET A 67 4.006 2.863 6.201 1.00 0.00 H new ATOM 0 HE1 MET A 67 3.504 3.610 10.716 1.00 0.00 H new ATOM 0 HE2 MET A 67 5.110 3.070 10.172 1.00 0.00 H new ATOM 0 HE3 MET A 67 4.427 4.592 9.553 1.00 0.00 H new ATOM 957 N GLY A 68 7.835 5.333 7.030 1.00 0.00 N ATOM 958 CA GLY A 68 8.104 6.755 7.157 1.00 0.00 C ATOM 959 C GLY A 68 8.554 7.334 5.834 1.00 0.00 C ATOM 960 O GLY A 68 8.285 8.492 5.517 1.00 0.00 O ATOM 0 H GLY A 68 8.456 4.728 7.567 1.00 0.00 H new ATOM 0 HA2 GLY A 68 7.207 7.271 7.499 1.00 0.00 H new ATOM 0 HA3 GLY A 68 8.873 6.919 7.912 1.00 0.00 H new ATOM 964 N ASN A 69 9.231 6.499 5.057 1.00 0.00 N ATOM 965 CA ASN A 69 9.654 6.844 3.709 1.00 0.00 C ATOM 966 C ASN A 69 8.478 6.781 2.744 1.00 0.00 C ATOM 967 O ASN A 69 8.536 7.309 1.636 1.00 0.00 O ATOM 968 CB ASN A 69 10.743 5.877 3.253 1.00 0.00 C ATOM 969 CG ASN A 69 12.125 6.278 3.725 1.00 0.00 C ATOM 970 OD1 ASN A 69 12.415 7.461 3.895 1.00 0.00 O ATOM 971 ND2 ASN A 69 12.989 5.298 3.936 1.00 0.00 N ATOM 0 H ASN A 69 9.503 5.559 5.347 1.00 0.00 H new ATOM 0 HA ASN A 69 10.044 7.862 3.715 1.00 0.00 H new ATOM 0 HB2 ASN A 69 10.514 4.878 3.625 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.739 5.821 2.164 1.00 0.00 H new ATOM 0 HD21 ASN A 69 13.935 5.511 4.252 1.00 0.00 H new ATOM 0 HD22 ASN A 69 12.709 4.329 3.783 1.00 0.00 H new ATOM 978 N GLY A 70 7.416 6.125 3.181 1.00 0.00 N ATOM 979 CA GLY A 70 6.216 6.022 2.379 1.00 0.00 C ATOM 980 C GLY A 70 6.088 4.682 1.689 1.00 0.00 C ATOM 981 O GLY A 70 5.582 4.602 0.579 1.00 0.00 O ATOM 0 H GLY A 70 7.364 5.657 4.086 1.00 0.00 H new ATOM 0 HA2 GLY A 70 5.345 6.184 3.014 1.00 0.00 H new ATOM 0 HA3 GLY A 70 6.216 6.813 1.630 1.00 0.00 H new ATOM 985 N PHE A 71 6.572 3.625 2.323 1.00 0.00 N ATOM 986 CA PHE A 71 6.519 2.290 1.735 1.00 0.00 C ATOM 987 C PHE A 71 5.796 1.326 2.672 1.00 0.00 C ATOM 988 O PHE A 71 6.095 1.261 3.863 1.00 0.00 O ATOM 989 CB PHE A 71 7.943 1.801 1.407 1.00 0.00 C ATOM 990 CG PHE A 71 8.761 2.812 0.644 1.00 0.00 C ATOM 991 CD1 PHE A 71 8.184 3.534 -0.378 1.00 0.00 C ATOM 992 CD2 PHE A 71 10.096 3.036 0.943 1.00 0.00 C ATOM 993 CE1 PHE A 71 8.901 4.465 -1.096 1.00 0.00 C ATOM 994 CE2 PHE A 71 10.829 3.968 0.229 1.00 0.00 C ATOM 995 CZ PHE A 71 10.231 4.686 -0.792 1.00 0.00 C ATOM 0 H PHE A 71 7.007 3.663 3.245 1.00 0.00 H new ATOM 0 HA PHE A 71 5.955 2.330 0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 71 8.458 1.554 2.336 1.00 0.00 H new ATOM 0 HB3 PHE A 71 7.879 0.882 0.824 1.00 0.00 H new ATOM 0 HD1 PHE A 71 7.145 3.366 -0.622 1.00 0.00 H new ATOM 0 HD2 PHE A 71 10.568 2.479 1.739 1.00 0.00 H new ATOM 0 HE1 PHE A 71 8.427 5.019 -1.892 1.00 0.00 H new ATOM 0 HE2 PHE A 71 11.869 4.135 0.469 1.00 0.00 H new ATOM 0 HZ PHE A 71 10.801 5.415 -1.348 1.00 0.00 H new ATOM 1005 N VAL A 72 4.830 0.589 2.120 1.00 0.00 N ATOM 1006 CA VAL A 72 3.880 -0.197 2.909 1.00 0.00 C ATOM 1007 C VAL A 72 3.514 -1.497 2.160 1.00 0.00 C ATOM 1008 O VAL A 72 3.992 -1.706 1.054 1.00 0.00 O ATOM 1009 CB VAL A 72 2.613 0.660 3.158 1.00 0.00 C ATOM 1010 CG1 VAL A 72 2.992 1.985 3.784 1.00 0.00 C ATOM 1011 CG2 VAL A 72 1.880 0.901 1.845 1.00 0.00 C ATOM 0 H VAL A 72 4.684 0.520 1.113 1.00 0.00 H new ATOM 0 HA VAL A 72 4.329 -0.471 3.864 1.00 0.00 H new ATOM 0 HB VAL A 72 1.956 0.121 3.841 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.093 2.578 3.954 1.00 0.00 H new ATOM 0 HG12 VAL A 72 3.495 1.808 4.735 1.00 0.00 H new ATOM 0 HG13 VAL A 72 3.662 2.525 3.115 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.991 1.504 2.030 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.537 1.427 1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.586 -0.055 1.412 1.00 0.00 H new ATOM 1021 N LEU A 73 2.723 -2.394 2.768 1.00 0.00 N ATOM 1022 CA LEU A 73 2.284 -3.626 2.077 1.00 0.00 C ATOM 1023 C LEU A 73 0.764 -3.764 2.116 1.00 0.00 C ATOM 1024 O LEU A 73 0.190 -3.928 3.182 1.00 0.00 O ATOM 1025 CB LEU A 73 2.916 -4.870 2.712 1.00 0.00 C ATOM 1026 CG LEU A 73 3.472 -5.911 1.735 1.00 0.00 C ATOM 1027 CD1 LEU A 73 4.181 -7.019 2.499 1.00 0.00 C ATOM 1028 CD2 LEU A 73 2.363 -6.493 0.870 1.00 0.00 C ATOM 0 H LEU A 73 2.376 -2.297 3.722 1.00 0.00 H new ATOM 0 HA LEU A 73 2.612 -3.547 1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.724 -4.548 3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.168 -5.353 3.341 1.00 0.00 H new ATOM 0 HG LEU A 73 4.189 -5.417 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 73 4.572 -7.753 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 73 5.003 -6.595 3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 73 3.476 -7.504 3.175 1.00 0.00 H new ATOM 0 HD21 LEU A 73 2.784 -7.229 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 73 1.619 -6.973 1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.890 -5.694 0.298 1.00 0.00 H new ATOM 1040 N THR A 74 0.127 -3.767 0.951 1.00 0.00 N ATOM 1041 CA THR A 74 -1.331 -3.720 0.878 1.00 0.00 C ATOM 1042 C THR A 74 -1.989 -4.999 1.417 1.00 0.00 C ATOM 1043 O THR A 74 -3.131 -4.961 1.878 1.00 0.00 O ATOM 1044 CB THR A 74 -1.815 -3.467 -0.569 1.00 0.00 C ATOM 1045 OG1 THR A 74 -3.209 -3.141 -0.579 1.00 0.00 O ATOM 1046 CG2 THR A 74 -1.580 -4.686 -1.444 1.00 0.00 C ATOM 0 H THR A 74 0.595 -3.801 0.045 1.00 0.00 H new ATOM 0 HA THR A 74 -1.636 -2.888 1.513 1.00 0.00 H new ATOM 0 HB THR A 74 -1.242 -2.630 -0.968 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.501 -2.982 -1.501 1.00 0.00 H new ATOM 0 HG21 THR A 74 -1.929 -4.480 -2.456 1.00 0.00 H new ATOM 0 HG22 THR A 74 -0.515 -4.917 -1.468 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.127 -5.537 -1.037 1.00 0.00 H new ATOM 1054 N CYS A 75 -1.275 -6.125 1.365 1.00 0.00 N ATOM 1055 CA CYS A 75 -1.826 -7.394 1.835 1.00 0.00 C ATOM 1056 C CYS A 75 -2.076 -7.382 3.342 1.00 0.00 C ATOM 1057 O CYS A 75 -3.016 -8.014 3.826 1.00 0.00 O ATOM 1058 CB CYS A 75 -0.919 -8.565 1.440 1.00 0.00 C ATOM 1059 SG CYS A 75 -1.250 -9.215 -0.219 1.00 0.00 S ATOM 0 H CYS A 75 -0.322 -6.183 1.005 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.791 -7.529 1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 75 0.121 -8.242 1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.041 -9.368 2.166 1.00 0.00 H new ATOM 1064 N VAL A 76 -1.251 -6.650 4.081 1.00 0.00 N ATOM 1065 CA VAL A 76 -1.435 -6.533 5.522 1.00 0.00 C ATOM 1066 C VAL A 76 -1.278 -5.079 5.950 1.00 0.00 C ATOM 1067 O VAL A 76 -0.447 -4.752 6.797 1.00 0.00 O ATOM 1068 CB VAL A 76 -0.442 -7.408 6.327 1.00 0.00 C ATOM 1069 CG1 VAL A 76 -0.879 -7.515 7.783 1.00 0.00 C ATOM 1070 CG2 VAL A 76 -0.304 -8.789 5.714 1.00 0.00 C ATOM 0 H VAL A 76 -0.454 -6.132 3.710 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.441 -6.890 5.740 1.00 0.00 H new ATOM 0 HB VAL A 76 0.534 -6.923 6.290 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.169 -8.134 8.332 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.912 -6.520 8.227 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.869 -7.968 7.833 1.00 0.00 H new ATOM 0 HG21 VAL A 76 0.399 -9.379 6.301 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.276 -9.283 5.708 1.00 0.00 H new ATOM 0 HG23 VAL A 76 0.063 -8.698 4.692 1.00 0.00 H new ATOM 1080 N ALA A 77 -2.061 -4.202 5.338 1.00 0.00 N ATOM 1081 CA ALA A 77 -2.048 -2.798 5.701 1.00 0.00 C ATOM 1082 C ALA A 77 -3.328 -2.126 5.275 1.00 0.00 C ATOM 1083 O ALA A 77 -3.853 -2.390 4.192 1.00 0.00 O ATOM 1084 CB ALA A 77 -0.861 -2.069 5.095 1.00 0.00 C ATOM 0 H ALA A 77 -2.711 -4.440 4.589 1.00 0.00 H new ATOM 0 HA ALA A 77 -1.958 -2.749 6.786 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -0.888 -1.020 5.391 1.00 0.00 H new ATOM 0 HB2 ALA A 77 0.064 -2.522 5.450 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -0.906 -2.141 4.008 1.00 0.00 H new ATOM 1090 N TYR A 78 -3.833 -1.276 6.137 1.00 0.00 N ATOM 1091 CA TYR A 78 -4.967 -0.449 5.809 1.00 0.00 C ATOM 1092 C TYR A 78 -4.849 0.907 6.463 1.00 0.00 C ATOM 1093 O TYR A 78 -4.185 1.047 7.477 1.00 0.00 O ATOM 1094 CB TYR A 78 -6.272 -1.113 6.208 1.00 0.00 C ATOM 1095 CG TYR A 78 -6.267 -1.805 7.552 1.00 0.00 C ATOM 1096 CD1 TYR A 78 -6.286 -1.077 8.729 1.00 0.00 C ATOM 1097 CD2 TYR A 78 -6.271 -3.193 7.637 1.00 0.00 C ATOM 1098 CE1 TYR A 78 -6.304 -1.711 9.956 1.00 0.00 C ATOM 1099 CE2 TYR A 78 -6.291 -3.831 8.860 1.00 0.00 C ATOM 1100 CZ TYR A 78 -6.311 -3.086 10.016 1.00 0.00 C ATOM 1101 OH TYR A 78 -6.333 -3.720 11.237 1.00 0.00 O ATOM 0 H TYR A 78 -3.471 -1.139 7.081 1.00 0.00 H new ATOM 0 HA TYR A 78 -4.973 -0.316 4.727 1.00 0.00 H new ATOM 0 HB2 TYR A 78 -7.058 -0.357 6.211 1.00 0.00 H new ATOM 0 HB3 TYR A 78 -6.536 -1.844 5.444 1.00 0.00 H new ATOM 0 HD1 TYR A 78 -6.287 0.002 8.687 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -6.258 -3.781 6.731 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -6.313 -1.129 10.866 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -6.291 -4.910 8.909 1.00 0.00 H new ATOM 0 HH TYR A 78 -6.336 -4.691 11.102 1.00 0.00 H new ATOM 1111 N PRO A 79 -5.506 1.919 5.892 1.00 0.00 N ATOM 1112 CA PRO A 79 -5.381 3.298 6.344 1.00 0.00 C ATOM 1113 C PRO A 79 -5.792 3.470 7.794 1.00 0.00 C ATOM 1114 O PRO A 79 -6.909 3.139 8.177 1.00 0.00 O ATOM 1115 CB PRO A 79 -6.341 4.068 5.430 1.00 0.00 C ATOM 1116 CG PRO A 79 -7.274 3.039 4.905 1.00 0.00 C ATOM 1117 CD PRO A 79 -6.455 1.797 4.781 1.00 0.00 C ATOM 0 HA PRO A 79 -4.349 3.645 6.292 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -6.875 4.842 5.981 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -5.804 4.564 4.622 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -8.116 2.890 5.580 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -7.687 3.337 3.941 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -7.067 0.899 4.869 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -5.946 1.743 3.819 1.00 0.00 H new ATOM 1125 N THR A 80 -4.872 3.957 8.602 1.00 0.00 N ATOM 1126 CA THR A 80 -5.207 4.382 9.950 1.00 0.00 C ATOM 1127 C THR A 80 -5.684 5.823 9.918 1.00 0.00 C ATOM 1128 O THR A 80 -6.120 6.381 10.922 1.00 0.00 O ATOM 1129 CB THR A 80 -4.003 4.245 10.896 1.00 0.00 C ATOM 1130 OG1 THR A 80 -2.799 4.610 10.203 1.00 0.00 O ATOM 1131 CG2 THR A 80 -3.887 2.824 11.415 1.00 0.00 C ATOM 0 H THR A 80 -3.889 4.069 8.352 1.00 0.00 H new ATOM 0 HA THR A 80 -6.001 3.738 10.329 1.00 0.00 H new ATOM 0 HB THR A 80 -4.151 4.912 11.745 1.00 0.00 H new ATOM 0 HG1 THR A 80 -2.034 4.523 10.809 1.00 0.00 H new ATOM 0 HG21 THR A 80 -3.029 2.749 12.082 1.00 0.00 H new ATOM 0 HG22 THR A 80 -4.794 2.560 11.959 1.00 0.00 H new ATOM 0 HG23 THR A 80 -3.755 2.140 10.577 1.00 0.00 H new ATOM 1139 N SER A 81 -5.578 6.420 8.741 1.00 0.00 N ATOM 1140 CA SER A 81 -6.109 7.748 8.485 1.00 0.00 C ATOM 1141 C SER A 81 -6.414 7.885 7.002 1.00 0.00 C ATOM 1142 O SER A 81 -6.134 6.976 6.222 1.00 0.00 O ATOM 1143 CB SER A 81 -5.107 8.820 8.883 1.00 0.00 C ATOM 1144 OG SER A 81 -4.607 8.608 10.194 1.00 0.00 O ATOM 0 H SER A 81 -5.120 5.995 7.935 1.00 0.00 H new ATOM 0 HA SER A 81 -7.015 7.879 9.076 1.00 0.00 H new ATOM 0 HB2 SER A 81 -4.279 8.826 8.174 1.00 0.00 H new ATOM 0 HB3 SER A 81 -5.581 9.800 8.828 1.00 0.00 H new ATOM 0 HG SER A 81 -3.746 8.143 10.144 1.00 0.00 H new ATOM 1150 N ASP A 82 -6.972 9.019 6.616 1.00 0.00 N ATOM 1151 CA ASP A 82 -7.216 9.302 5.218 1.00 0.00 C ATOM 1152 C ASP A 82 -5.868 9.513 4.546 1.00 0.00 C ATOM 1153 O ASP A 82 -5.003 10.198 5.094 1.00 0.00 O ATOM 1154 CB ASP A 82 -8.109 10.535 5.072 1.00 0.00 C ATOM 1155 CG ASP A 82 -7.449 11.813 5.546 1.00 0.00 C ATOM 1156 OD1 ASP A 82 -7.386 12.040 6.776 1.00 0.00 O ATOM 1157 OD2 ASP A 82 -6.994 12.603 4.693 1.00 0.00 O ATOM 0 H ASP A 82 -7.264 9.759 7.255 1.00 0.00 H new ATOM 0 HA ASP A 82 -7.738 8.471 4.743 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -8.393 10.647 4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.028 10.378 5.636 1.00 0.00 H new ATOM 1162 N CYS A 83 -5.655 8.897 3.401 1.00 0.00 N ATOM 1163 CA CYS A 83 -4.322 8.884 2.823 1.00 0.00 C ATOM 1164 C CYS A 83 -4.346 8.749 1.313 1.00 0.00 C ATOM 1165 O CYS A 83 -5.397 8.738 0.682 1.00 0.00 O ATOM 1166 CB CYS A 83 -3.534 7.730 3.439 1.00 0.00 C ATOM 1167 SG CYS A 83 -4.254 6.101 3.161 1.00 0.00 S ATOM 0 H CYS A 83 -6.369 8.408 2.860 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.845 9.839 3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -2.522 7.740 3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.449 7.897 4.513 1.00 0.00 H new ATOM 0 HG CYS A 83 -3.508 5.196 3.722 1.00 0.00 H new ATOM 1173 N THR A 84 -3.158 8.669 0.756 1.00 0.00 N ATOM 1174 CA THR A 84 -2.957 8.453 -0.656 1.00 0.00 C ATOM 1175 C THR A 84 -1.870 7.417 -0.820 1.00 0.00 C ATOM 1176 O THR A 84 -0.762 7.614 -0.340 1.00 0.00 O ATOM 1177 CB THR A 84 -2.525 9.738 -1.364 1.00 0.00 C ATOM 1178 OG1 THR A 84 -3.606 10.680 -1.380 1.00 0.00 O ATOM 1179 CG2 THR A 84 -2.055 9.427 -2.775 1.00 0.00 C ATOM 0 H THR A 84 -2.289 8.754 1.284 1.00 0.00 H new ATOM 0 HA THR A 84 -3.896 8.122 -1.099 1.00 0.00 H new ATOM 0 HB THR A 84 -1.693 10.182 -0.818 1.00 0.00 H new ATOM 0 HG1 THR A 84 -3.319 11.500 -1.834 1.00 0.00 H new ATOM 0 HG21 THR A 84 -1.750 10.350 -3.269 1.00 0.00 H new ATOM 0 HG22 THR A 84 -1.209 8.741 -2.734 1.00 0.00 H new ATOM 0 HG23 THR A 84 -2.868 8.967 -3.336 1.00 0.00 H new ATOM 1187 N ILE A 85 -2.171 6.321 -1.482 1.00 0.00 N ATOM 1188 CA ILE A 85 -1.269 5.189 -1.474 1.00 0.00 C ATOM 1189 C ILE A 85 -0.942 4.716 -2.882 1.00 0.00 C ATOM 1190 O ILE A 85 -1.810 4.298 -3.633 1.00 0.00 O ATOM 1191 CB ILE A 85 -1.839 4.010 -0.659 1.00 0.00 C ATOM 1192 CG1 ILE A 85 -2.169 4.433 0.792 1.00 0.00 C ATOM 1193 CG2 ILE A 85 -0.861 2.846 -0.673 1.00 0.00 C ATOM 1194 CD1 ILE A 85 -1.169 5.361 1.436 1.00 0.00 C ATOM 0 H ILE A 85 -3.023 6.189 -2.027 1.00 0.00 H new ATOM 0 HA ILE A 85 -0.351 5.535 -0.999 1.00 0.00 H new ATOM 0 HB ILE A 85 -2.771 3.693 -1.126 1.00 0.00 H new ATOM 0 HG12 ILE A 85 -3.146 4.917 0.799 1.00 0.00 H new ATOM 0 HG13 ILE A 85 -2.254 3.535 1.404 1.00 0.00 H new ATOM 0 HG21 ILE A 85 -1.272 2.018 -0.095 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -0.694 2.523 -1.701 1.00 0.00 H new ATOM 0 HG23 ILE A 85 0.085 3.161 -0.233 1.00 0.00 H new ATOM 0 HD11 ILE A 85 -1.492 5.597 2.450 1.00 0.00 H new ATOM 0 HD12 ILE A 85 -0.193 4.877 1.469 1.00 0.00 H new ATOM 0 HD13 ILE A 85 -1.099 6.280 0.854 1.00 0.00 H new ATOM 1206 N GLN A 86 0.325 4.786 -3.215 1.00 0.00 N ATOM 1207 CA GLN A 86 0.839 4.313 -4.484 1.00 0.00 C ATOM 1208 C GLN A 86 0.797 2.788 -4.503 1.00 0.00 C ATOM 1209 O GLN A 86 0.902 2.151 -3.463 1.00 0.00 O ATOM 1210 CB GLN A 86 2.270 4.805 -4.606 1.00 0.00 C ATOM 1211 CG GLN A 86 2.556 5.697 -5.802 1.00 0.00 C ATOM 1212 CD GLN A 86 4.002 6.158 -5.870 1.00 0.00 C ATOM 1213 OE1 GLN A 86 4.536 6.395 -6.950 1.00 0.00 O ATOM 1214 NE2 GLN A 86 4.655 6.272 -4.723 1.00 0.00 N ATOM 0 H GLN A 86 1.041 5.179 -2.604 1.00 0.00 H new ATOM 0 HA GLN A 86 0.243 4.684 -5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 86 2.526 5.351 -3.698 1.00 0.00 H new ATOM 0 HB3 GLN A 86 2.930 3.939 -4.655 1.00 0.00 H new ATOM 0 HG2 GLN A 86 2.309 5.158 -6.717 1.00 0.00 H new ATOM 0 HG3 GLN A 86 1.904 6.570 -5.761 1.00 0.00 H new ATOM 0 HE21 GLN A 86 4.181 6.067 -3.844 1.00 0.00 H new ATOM 0 HE22 GLN A 86 5.632 6.565 -4.719 1.00 0.00 H new ATOM 1223 N THR A 87 0.634 2.205 -5.674 1.00 0.00 N ATOM 1224 CA THR A 87 0.442 0.766 -5.765 1.00 0.00 C ATOM 1225 C THR A 87 1.717 -0.010 -6.125 1.00 0.00 C ATOM 1226 O THR A 87 2.393 -0.559 -5.262 1.00 0.00 O ATOM 1227 CB THR A 87 -0.647 0.446 -6.805 1.00 0.00 C ATOM 1228 OG1 THR A 87 -0.347 1.104 -8.046 1.00 0.00 O ATOM 1229 CG2 THR A 87 -2.004 0.899 -6.314 1.00 0.00 C ATOM 0 H THR A 87 0.630 2.696 -6.568 1.00 0.00 H new ATOM 0 HA THR A 87 0.142 0.441 -4.769 1.00 0.00 H new ATOM 0 HB THR A 87 -0.668 -0.633 -6.957 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.079 0.438 -8.713 1.00 0.00 H new ATOM 0 HG21 THR A 87 -2.759 0.664 -7.064 1.00 0.00 H new ATOM 0 HG22 THR A 87 -2.244 0.385 -5.383 1.00 0.00 H new ATOM 0 HG23 THR A 87 -1.988 1.975 -6.141 1.00 0.00 H new ATOM 1237 N HIS A 88 2.040 -0.002 -7.407 1.00 0.00 N ATOM 1238 CA HIS A 88 2.992 -0.953 -8.008 1.00 0.00 C ATOM 1239 C HIS A 88 4.466 -0.626 -7.765 1.00 0.00 C ATOM 1240 O HIS A 88 5.339 -1.145 -8.455 1.00 0.00 O ATOM 1241 CB HIS A 88 2.740 -1.027 -9.509 1.00 0.00 C ATOM 1242 CG HIS A 88 1.478 -1.742 -9.869 1.00 0.00 C ATOM 1243 ND1 HIS A 88 0.225 -1.299 -9.496 1.00 0.00 N ATOM 1244 CD2 HIS A 88 1.276 -2.885 -10.560 1.00 0.00 C ATOM 1245 CE1 HIS A 88 -0.685 -2.144 -9.935 1.00 0.00 C ATOM 1246 NE2 HIS A 88 -0.075 -3.112 -10.586 1.00 0.00 N ATOM 0 H HIS A 88 1.653 0.665 -8.075 1.00 0.00 H new ATOM 0 HA HIS A 88 2.812 -1.908 -7.515 1.00 0.00 H new ATOM 0 HB2 HIS A 88 2.703 -0.015 -9.913 1.00 0.00 H new ATOM 0 HB3 HIS A 88 3.581 -1.530 -9.986 1.00 0.00 H new ATOM 0 HD2 HIS A 88 2.038 -3.505 -11.009 1.00 0.00 H new ATOM 0 HE1 HIS A 88 -1.751 -2.057 -9.786 1.00 0.00 H new ATOM 0 HE2 HIS A 88 -0.534 -3.903 -11.037 1.00 0.00 H new ATOM 1255 N GLN A 89 4.746 0.209 -6.791 1.00 0.00 N ATOM 1256 CA GLN A 89 6.107 0.694 -6.569 1.00 0.00 C ATOM 1257 C GLN A 89 6.905 -0.237 -5.649 1.00 0.00 C ATOM 1258 O GLN A 89 7.585 0.226 -4.732 1.00 0.00 O ATOM 1259 CB GLN A 89 6.108 2.131 -6.044 1.00 0.00 C ATOM 1260 CG GLN A 89 4.745 2.783 -6.120 1.00 0.00 C ATOM 1261 CD GLN A 89 4.344 3.099 -7.546 1.00 0.00 C ATOM 1262 OE1 GLN A 89 5.185 3.392 -8.391 1.00 0.00 O ATOM 1263 NE2 GLN A 89 3.059 3.004 -7.826 1.00 0.00 N ATOM 0 H GLN A 89 4.055 0.572 -6.134 1.00 0.00 H new ATOM 0 HA GLN A 89 6.608 0.694 -7.537 1.00 0.00 H new ATOM 0 HB2 GLN A 89 6.451 2.135 -5.009 1.00 0.00 H new ATOM 0 HB3 GLN A 89 6.821 2.722 -6.618 1.00 0.00 H new ATOM 0 HG2 GLN A 89 4.002 2.123 -5.673 1.00 0.00 H new ATOM 0 HG3 GLN A 89 4.750 3.701 -5.533 1.00 0.00 H new ATOM 0 HE21 GLN A 89 2.394 2.758 -7.093 1.00 0.00 H new ATOM 0 HE22 GLN A 89 2.730 3.177 -8.776 1.00 0.00 H new ATOM 1272 N GLU A 90 6.748 -1.550 -5.845 1.00 0.00 N ATOM 1273 CA GLU A 90 7.507 -2.567 -5.095 1.00 0.00 C ATOM 1274 C GLU A 90 8.969 -2.157 -4.915 1.00 0.00 C ATOM 1275 O GLU A 90 9.497 -2.172 -3.796 1.00 0.00 O ATOM 1276 CB GLU A 90 7.472 -3.899 -5.852 1.00 0.00 C ATOM 1277 CG GLU A 90 8.493 -4.914 -5.348 1.00 0.00 C ATOM 1278 CD GLU A 90 8.737 -6.046 -6.326 1.00 0.00 C ATOM 1279 OE1 GLU A 90 9.099 -5.765 -7.489 1.00 0.00 O ATOM 1280 OE2 GLU A 90 8.597 -7.222 -5.934 1.00 0.00 O ATOM 0 H GLU A 90 6.095 -1.941 -6.524 1.00 0.00 H new ATOM 0 HA GLU A 90 7.043 -2.666 -4.114 1.00 0.00 H new ATOM 0 HB2 GLU A 90 6.474 -4.328 -5.769 1.00 0.00 H new ATOM 0 HB3 GLU A 90 7.651 -3.711 -6.911 1.00 0.00 H new ATOM 0 HG2 GLU A 90 9.436 -4.404 -5.149 1.00 0.00 H new ATOM 0 HG3 GLU A 90 8.148 -5.328 -4.401 1.00 0.00 H new ATOM 1287 N GLU A 91 9.591 -1.759 -6.022 1.00 0.00 N ATOM 1288 CA GLU A 91 11.000 -1.376 -6.063 1.00 0.00 C ATOM 1289 C GLU A 91 11.349 -0.353 -4.984 1.00 0.00 C ATOM 1290 O GLU A 91 12.479 -0.303 -4.521 1.00 0.00 O ATOM 1291 CB GLU A 91 11.358 -0.840 -7.452 1.00 0.00 C ATOM 1292 CG GLU A 91 12.799 -0.374 -7.591 1.00 0.00 C ATOM 1293 CD GLU A 91 13.232 -0.287 -9.036 1.00 0.00 C ATOM 1294 OE1 GLU A 91 13.109 -1.300 -9.756 1.00 0.00 O ATOM 1295 OE2 GLU A 91 13.694 0.791 -9.462 1.00 0.00 O ATOM 0 H GLU A 91 9.125 -1.693 -6.927 1.00 0.00 H new ATOM 0 HA GLU A 91 11.592 -2.269 -5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 91 11.168 -1.620 -8.190 1.00 0.00 H new ATOM 0 HB3 GLU A 91 10.695 -0.008 -7.690 1.00 0.00 H new ATOM 0 HG2 GLU A 91 12.911 0.603 -7.120 1.00 0.00 H new ATOM 0 HG3 GLU A 91 13.455 -1.062 -7.057 1.00 0.00 H new ATOM 1302 N ALA A 92 10.380 0.461 -4.597 1.00 0.00 N ATOM 1303 CA ALA A 92 10.615 1.548 -3.664 1.00 0.00 C ATOM 1304 C ALA A 92 11.159 1.038 -2.330 1.00 0.00 C ATOM 1305 O ALA A 92 12.015 1.669 -1.718 1.00 0.00 O ATOM 1306 CB ALA A 92 9.336 2.329 -3.460 1.00 0.00 C ATOM 0 H ALA A 92 9.415 0.387 -4.919 1.00 0.00 H new ATOM 0 HA ALA A 92 11.373 2.206 -4.089 1.00 0.00 H new ATOM 0 HB1 ALA A 92 9.515 3.144 -2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 92 9.003 2.737 -4.414 1.00 0.00 H new ATOM 0 HB3 ALA A 92 8.567 1.669 -3.059 1.00 0.00 H new ATOM 1312 N LEU A 93 10.660 -0.106 -1.881 1.00 0.00 N ATOM 1313 CA LEU A 93 11.167 -0.720 -0.663 1.00 0.00 C ATOM 1314 C LEU A 93 12.488 -1.433 -0.947 1.00 0.00 C ATOM 1315 O LEU A 93 13.391 -1.445 -0.110 1.00 0.00 O ATOM 1316 CB LEU A 93 10.128 -1.690 -0.087 1.00 0.00 C ATOM 1317 CG LEU A 93 10.609 -3.110 0.197 1.00 0.00 C ATOM 1318 CD1 LEU A 93 11.342 -3.168 1.527 1.00 0.00 C ATOM 1319 CD2 LEU A 93 9.435 -4.074 0.177 1.00 0.00 C ATOM 0 H LEU A 93 9.910 -0.624 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 93 11.352 0.057 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 93 9.744 -1.267 0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 93 9.290 -1.746 -0.782 1.00 0.00 H new ATOM 0 HG LEU A 93 11.309 -3.408 -0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 93 11.678 -4.188 1.713 1.00 0.00 H new ATOM 0 HD12 LEU A 93 12.204 -2.502 1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 93 10.670 -2.856 2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 93 9.790 -5.084 0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 93 8.712 -3.783 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 93 8.959 -4.048 -0.803 1.00 0.00 H new ATOM 1331 N TYR A 94 12.590 -2.020 -2.137 1.00 0.00 N ATOM 1332 CA TYR A 94 13.774 -2.785 -2.517 1.00 0.00 C ATOM 1333 C TYR A 94 14.972 -1.860 -2.695 1.00 0.00 C ATOM 1334 O TYR A 94 16.014 -2.042 -2.065 1.00 0.00 O ATOM 1335 CB TYR A 94 13.507 -3.568 -3.803 1.00 0.00 C ATOM 1336 CG TYR A 94 14.647 -4.473 -4.211 1.00 0.00 C ATOM 1337 CD1 TYR A 94 14.959 -5.601 -3.466 1.00 0.00 C ATOM 1338 CD2 TYR A 94 15.415 -4.196 -5.335 1.00 0.00 C ATOM 1339 CE1 TYR A 94 16.002 -6.429 -3.829 1.00 0.00 C ATOM 1340 CE2 TYR A 94 16.460 -5.019 -5.705 1.00 0.00 C ATOM 1341 CZ TYR A 94 16.749 -6.135 -4.948 1.00 0.00 C ATOM 1342 OH TYR A 94 17.787 -6.961 -5.311 1.00 0.00 O ATOM 0 H TYR A 94 11.866 -1.980 -2.855 1.00 0.00 H new ATOM 0 HA TYR A 94 14.002 -3.492 -1.720 1.00 0.00 H new ATOM 0 HB2 TYR A 94 12.607 -4.169 -3.672 1.00 0.00 H new ATOM 0 HB3 TYR A 94 13.306 -2.865 -4.611 1.00 0.00 H new ATOM 0 HD1 TYR A 94 14.376 -5.835 -2.587 1.00 0.00 H new ATOM 0 HD2 TYR A 94 15.191 -3.322 -5.929 1.00 0.00 H new ATOM 0 HE1 TYR A 94 16.231 -7.303 -3.238 1.00 0.00 H new ATOM 0 HE2 TYR A 94 17.048 -4.790 -6.582 1.00 0.00 H new ATOM 0 HH TYR A 94 18.212 -6.614 -6.123 1.00 0.00 H new ATOM 1352 N GLU A 95 14.812 -0.875 -3.554 1.00 0.00 N ATOM 1353 CA GLU A 95 15.811 0.160 -3.729 1.00 0.00 C ATOM 1354 C GLU A 95 15.313 1.455 -3.110 1.00 0.00 C ATOM 1355 O GLU A 95 15.653 1.768 -1.967 1.00 0.00 O ATOM 1356 CB GLU A 95 16.143 0.369 -5.208 1.00 0.00 C ATOM 1357 CG GLU A 95 16.860 -0.809 -5.838 1.00 0.00 C ATOM 1358 CD GLU A 95 17.336 -0.515 -7.242 1.00 0.00 C ATOM 1359 OE1 GLU A 95 18.284 0.287 -7.396 1.00 0.00 O ATOM 1360 OE2 GLU A 95 16.776 -1.085 -8.201 1.00 0.00 O ATOM 0 H GLU A 95 13.990 -0.769 -4.148 1.00 0.00 H new ATOM 0 HA GLU A 95 16.726 -0.154 -3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 95 15.220 0.558 -5.756 1.00 0.00 H new ATOM 0 HB3 GLU A 95 16.763 1.259 -5.311 1.00 0.00 H new ATOM 0 HG2 GLU A 95 17.714 -1.084 -5.219 1.00 0.00 H new ATOM 0 HG3 GLU A 95 16.191 -1.669 -5.858 1.00 0.00 H new ATOM 1367 N ASN A 96 14.476 2.188 -3.842 1.00 0.00 N ATOM 1368 CA ASN A 96 13.911 3.428 -3.317 1.00 0.00 C ATOM 1369 C ASN A 96 12.815 3.972 -4.214 1.00 0.00 C ATOM 1370 O ASN A 96 11.800 4.482 -3.744 1.00 0.00 O ATOM 1371 CB ASN A 96 15.001 4.493 -3.139 1.00 0.00 C ATOM 1372 CG ASN A 96 14.539 5.664 -2.294 1.00 0.00 C ATOM 1373 OD1 ASN A 96 13.663 5.526 -1.444 1.00 0.00 O ATOM 1374 ND2 ASN A 96 15.147 6.821 -2.503 1.00 0.00 N ATOM 0 H ASN A 96 14.178 1.949 -4.788 1.00 0.00 H new ATOM 0 HA ASN A 96 13.475 3.191 -2.346 1.00 0.00 H new ATOM 0 HB2 ASN A 96 15.876 4.038 -2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 96 15.312 4.857 -4.118 1.00 0.00 H new ATOM 0 HD21 ASN A 96 14.893 7.638 -1.948 1.00 0.00 H new ATOM 0 HD22 ASN A 96 15.870 6.895 -3.219 1.00 0.00 H new ATOM 1381 N LEU A 97 13.046 3.856 -5.512 1.00 0.00 N ATOM 1382 CA LEU A 97 12.208 4.480 -6.548 1.00 0.00 C ATOM 1383 C LEU A 97 12.177 6.000 -6.425 1.00 0.00 C ATOM 1384 O LEU A 97 11.609 6.692 -7.269 1.00 0.00 O ATOM 1385 CB LEU A 97 10.791 3.918 -6.542 1.00 0.00 C ATOM 1386 CG LEU A 97 10.673 2.594 -7.265 1.00 0.00 C ATOM 1387 CD1 LEU A 97 9.256 2.070 -7.189 1.00 0.00 C ATOM 1388 CD2 LEU A 97 11.103 2.733 -8.720 1.00 0.00 C ATOM 0 H LEU A 97 13.828 3.321 -5.890 1.00 0.00 H new ATOM 0 HA LEU A 97 12.669 4.233 -7.504 1.00 0.00 H new ATOM 0 HB2 LEU A 97 10.461 3.792 -5.511 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.119 4.640 -7.006 1.00 0.00 H new ATOM 0 HG LEU A 97 11.336 1.881 -6.774 1.00 0.00 H new ATOM 0 HD11 LEU A 97 9.192 1.117 -7.715 1.00 0.00 H new ATOM 0 HD12 LEU A 97 8.976 1.928 -6.145 1.00 0.00 H new ATOM 0 HD13 LEU A 97 8.578 2.787 -7.652 1.00 0.00 H new ATOM 0 HD21 LEU A 97 11.010 1.769 -9.221 1.00 0.00 H new ATOM 0 HD22 LEU A 97 10.467 3.464 -9.219 1.00 0.00 H new ATOM 0 HD23 LEU A 97 12.140 3.065 -8.763 1.00 0.00 H new ATOM 1400 N TYR A 98 12.796 6.489 -5.363 1.00 0.00 N ATOM 1401 CA TYR A 98 12.915 7.913 -5.075 1.00 0.00 C ATOM 1402 C TYR A 98 11.545 8.553 -4.868 1.00 0.00 C ATOM 1403 O TYR A 98 11.371 9.755 -5.070 1.00 0.00 O ATOM 1404 CB TYR A 98 13.689 8.633 -6.184 1.00 0.00 C ATOM 1405 CG TYR A 98 15.134 8.201 -6.281 1.00 0.00 C ATOM 1406 CD1 TYR A 98 15.486 7.041 -6.958 1.00 0.00 C ATOM 1407 CD2 TYR A 98 16.143 8.948 -5.690 1.00 0.00 C ATOM 1408 CE1 TYR A 98 16.803 6.638 -7.045 1.00 0.00 C ATOM 1409 CE2 TYR A 98 17.464 8.552 -5.773 1.00 0.00 C ATOM 1410 CZ TYR A 98 17.788 7.396 -6.451 1.00 0.00 C ATOM 1411 OH TYR A 98 19.103 6.997 -6.535 1.00 0.00 O ATOM 0 H TYR A 98 13.240 5.897 -4.661 1.00 0.00 H new ATOM 0 HA TYR A 98 13.476 8.017 -4.146 1.00 0.00 H new ATOM 0 HB2 TYR A 98 13.197 8.449 -7.139 1.00 0.00 H new ATOM 0 HB3 TYR A 98 13.649 9.708 -6.007 1.00 0.00 H new ATOM 0 HD1 TYR A 98 14.716 6.444 -7.424 1.00 0.00 H new ATOM 0 HD2 TYR A 98 15.892 9.853 -5.157 1.00 0.00 H new ATOM 0 HE1 TYR A 98 17.060 5.733 -7.576 1.00 0.00 H new ATOM 0 HE2 TYR A 98 18.239 9.145 -5.309 1.00 0.00 H new ATOM 0 HH TYR A 98 19.671 7.642 -6.065 1.00 0.00 H new ATOM 1421 N PHE A 99 10.577 7.745 -4.457 1.00 0.00 N ATOM 1422 CA PHE A 99 9.238 8.245 -4.177 1.00 0.00 C ATOM 1423 C PHE A 99 9.111 8.622 -2.709 1.00 0.00 C ATOM 1424 O PHE A 99 8.266 8.090 -1.990 1.00 0.00 O ATOM 1425 CB PHE A 99 8.167 7.211 -4.550 1.00 0.00 C ATOM 1426 CG PHE A 99 8.006 7.003 -6.031 1.00 0.00 C ATOM 1427 CD1 PHE A 99 7.974 8.087 -6.896 1.00 0.00 C ATOM 1428 CD2 PHE A 99 7.878 5.728 -6.558 1.00 0.00 C ATOM 1429 CE1 PHE A 99 7.821 7.903 -8.255 1.00 0.00 C ATOM 1430 CE2 PHE A 99 7.726 5.540 -7.918 1.00 0.00 C ATOM 1431 CZ PHE A 99 7.699 6.628 -8.768 1.00 0.00 C ATOM 0 H PHE A 99 10.694 6.742 -4.310 1.00 0.00 H new ATOM 0 HA PHE A 99 9.079 9.133 -4.789 1.00 0.00 H new ATOM 0 HB2 PHE A 99 8.419 6.258 -4.085 1.00 0.00 H new ATOM 0 HB3 PHE A 99 7.211 7.526 -4.132 1.00 0.00 H new ATOM 0 HD1 PHE A 99 8.070 9.088 -6.501 1.00 0.00 H new ATOM 0 HD2 PHE A 99 7.897 4.873 -5.899 1.00 0.00 H new ATOM 0 HE1 PHE A 99 7.797 8.756 -8.917 1.00 0.00 H new ATOM 0 HE2 PHE A 99 7.628 4.541 -8.317 1.00 0.00 H new ATOM 0 HZ PHE A 99 7.583 6.481 -9.832 1.00 0.00 H new ATOM 1441 N GLN A 100 9.965 9.535 -2.271 1.00 0.00 N ATOM 1442 CA GLN A 100 9.944 10.006 -0.898 1.00 0.00 C ATOM 1443 C GLN A 100 9.455 11.447 -0.860 1.00 0.00 C ATOM 1444 O GLN A 100 10.302 12.369 -0.878 1.00 0.00 O ATOM 1445 CB GLN A 100 11.339 9.908 -0.277 1.00 0.00 C ATOM 1446 CG GLN A 100 11.926 8.507 -0.295 1.00 0.00 C ATOM 1447 CD GLN A 100 13.369 8.481 0.160 1.00 0.00 C ATOM 1448 OE1 GLN A 100 14.287 8.628 -0.645 1.00 0.00 O ATOM 1449 NE2 GLN A 100 13.585 8.299 1.452 1.00 0.00 N ATOM 1450 OXT GLN A 100 8.227 11.656 -0.856 1.00 0.00 O ATOM 0 H GLN A 100 10.684 9.965 -2.852 1.00 0.00 H new ATOM 0 HA GLN A 100 9.265 9.379 -0.320 1.00 0.00 H new ATOM 0 HB2 GLN A 100 12.011 10.579 -0.811 1.00 0.00 H new ATOM 0 HB3 GLN A 100 11.292 10.258 0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 100 11.333 7.859 0.350 1.00 0.00 H new ATOM 0 HG3 GLN A 100 11.859 8.101 -1.304 1.00 0.00 H new ATOM 0 HE21 GLN A 100 12.797 8.181 2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 100 14.539 8.277 1.811 1.00 0.00 H new TER 1459 GLN A 100 HETATM 1460 FE1 FES A 201 2.271 -12.351 -0.956 1.00 0.00 FE HETATM 1461 FE2 FES A 201 0.702 -9.613 -1.368 1.00 0.00 FE HETATM 1462 S1 FES A 201 0.513 -11.676 -2.097 1.00 0.00 S HETATM 1463 S2 FES A 201 2.123 -10.422 0.096 1.00 0.00 S