USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -3.55! USER MOD Set 2.1: A 11 TYR OH : rot -130:sc= 0.115 USER MOD Set 2.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 26:sc= 0.0991 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.309 K(o=-0.31,f=-1.5!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 140:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.12 K(o=-1.1,f=-7.1!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -1.14! K(o=-1.1!,f=-0.27) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.122 K(o=-0.12,f=-1.2) USER MOD Single : A 47 THR OG1 : rot -53:sc= 0.0696 USER MOD Single : A 51 SER OG : rot 180:sc= -1.53! USER MOD Single : A 52 HIS : no HD1:sc= -5.1! C(o=-5.1!,f=-7.8!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 4.637 5.879 -9.951 1.00 0.00 N ATOM 30 CA SER A 5 3.547 5.321 -10.800 1.00 0.00 C ATOM 31 C SER A 5 2.878 4.154 -10.070 1.00 0.00 C ATOM 32 O SER A 5 3.438 3.084 -9.947 1.00 0.00 O ATOM 33 CB SER A 5 4.133 4.824 -12.123 1.00 0.00 C ATOM 34 OG SER A 5 4.751 5.909 -12.800 1.00 0.00 O ATOM 0 HA SER A 5 2.809 6.098 -10.998 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.861 4.034 -11.938 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.347 4.394 -12.743 1.00 0.00 H new ATOM 0 HG SER A 5 5.025 6.588 -12.148 1.00 0.00 H new ATOM 40 N VAL A 6 1.683 4.352 -9.585 1.00 0.00 N ATOM 41 CA VAL A 6 0.982 3.253 -8.866 1.00 0.00 C ATOM 42 C VAL A 6 -0.220 2.790 -9.690 1.00 0.00 C ATOM 43 O VAL A 6 -0.842 3.567 -10.388 1.00 0.00 O ATOM 44 CB VAL A 6 0.502 3.759 -7.504 1.00 0.00 C ATOM 45 CG1 VAL A 6 -0.508 4.890 -7.705 1.00 0.00 C ATOM 46 CG2 VAL A 6 -0.166 2.610 -6.743 1.00 0.00 C ATOM 0 H VAL A 6 1.163 5.227 -9.656 1.00 0.00 H new ATOM 0 HA VAL A 6 1.668 2.418 -8.722 1.00 0.00 H new ATOM 0 HB VAL A 6 1.353 4.130 -6.933 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.849 5.250 -6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.035 5.708 -8.249 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.360 4.520 -8.275 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.509 2.967 -5.772 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.017 2.241 -7.315 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.552 1.803 -6.599 1.00 0.00 H new ATOM 56 N ASP A 7 -0.551 1.531 -9.616 1.00 0.00 N ATOM 57 CA ASP A 7 -1.713 1.021 -10.394 1.00 0.00 C ATOM 58 C ASP A 7 -2.860 0.694 -9.437 1.00 0.00 C ATOM 59 O ASP A 7 -3.049 -0.440 -9.041 1.00 0.00 O ATOM 60 CB ASP A 7 -1.304 -0.244 -11.155 1.00 0.00 C ATOM 61 CG ASP A 7 -1.020 0.108 -12.616 1.00 0.00 C ATOM 62 OD1 ASP A 7 -0.109 0.885 -12.853 1.00 0.00 O ATOM 63 OD2 ASP A 7 -1.720 -0.404 -13.476 1.00 0.00 O ATOM 0 H ASP A 7 -0.067 0.834 -9.050 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.037 1.781 -11.105 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.419 -0.686 -10.698 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.098 -0.989 -11.097 1.00 0.00 H new ATOM 68 N CYS A 8 -3.628 1.680 -9.057 1.00 0.00 N ATOM 69 CA CYS A 8 -4.761 1.424 -8.123 1.00 0.00 C ATOM 70 C CYS A 8 -6.086 1.680 -8.846 1.00 0.00 C ATOM 71 O CYS A 8 -7.058 2.097 -8.250 1.00 0.00 O ATOM 72 CB CYS A 8 -4.650 2.360 -6.918 1.00 0.00 C ATOM 73 SG CYS A 8 -3.119 2.005 -6.021 1.00 0.00 S ATOM 0 H CYS A 8 -3.519 2.650 -9.353 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.725 0.389 -7.784 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.659 3.399 -7.248 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.509 2.228 -6.260 1.00 0.00 H new ATOM 78 N SER A 9 -6.128 1.433 -10.127 1.00 0.00 N ATOM 79 CA SER A 9 -7.381 1.655 -10.894 1.00 0.00 C ATOM 80 C SER A 9 -8.549 1.018 -10.146 1.00 0.00 C ATOM 81 O SER A 9 -8.841 -0.147 -10.310 1.00 0.00 O ATOM 82 CB SER A 9 -7.254 1.021 -12.280 1.00 0.00 C ATOM 83 OG SER A 9 -6.812 2.005 -13.207 1.00 0.00 O ATOM 0 H SER A 9 -5.342 1.085 -10.676 1.00 0.00 H new ATOM 0 HA SER A 9 -7.557 2.725 -11.003 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.549 0.190 -12.250 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.214 0.613 -12.595 1.00 0.00 H new ATOM 0 HG SER A 9 -6.728 1.602 -14.096 1.00 0.00 H new ATOM 89 N GLU A 10 -9.200 1.780 -9.317 1.00 0.00 N ATOM 90 CA GLU A 10 -10.355 1.258 -8.526 1.00 0.00 C ATOM 91 C GLU A 10 -9.982 -0.085 -7.896 1.00 0.00 C ATOM 92 O GLU A 10 -10.569 -1.110 -8.176 1.00 0.00 O ATOM 93 CB GLU A 10 -11.607 1.121 -9.415 1.00 0.00 C ATOM 94 CG GLU A 10 -11.410 0.062 -10.508 1.00 0.00 C ATOM 95 CD GLU A 10 -10.803 0.715 -11.753 1.00 0.00 C ATOM 96 OE1 GLU A 10 -10.925 1.921 -11.884 1.00 0.00 O ATOM 97 OE2 GLU A 10 -10.227 -0.004 -12.552 1.00 0.00 O ATOM 0 H GLU A 10 -8.979 2.761 -9.148 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.590 1.965 -7.731 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.465 0.853 -8.798 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.834 2.082 -9.876 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.756 -0.732 -10.146 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.365 -0.400 -10.757 1.00 0.00 H new ATOM 104 N TYR A 11 -9.006 -0.077 -7.028 1.00 0.00 N ATOM 105 CA TYR A 11 -8.586 -1.345 -6.366 1.00 0.00 C ATOM 106 C TYR A 11 -8.695 -1.233 -4.832 1.00 0.00 C ATOM 107 O TYR A 11 -7.774 -1.604 -4.131 1.00 0.00 O ATOM 108 CB TYR A 11 -7.131 -1.638 -6.746 1.00 0.00 C ATOM 109 CG TYR A 11 -6.843 -3.112 -6.581 1.00 0.00 C ATOM 110 CD1 TYR A 11 -7.689 -4.062 -7.165 1.00 0.00 C ATOM 111 CD2 TYR A 11 -5.723 -3.528 -5.850 1.00 0.00 C ATOM 112 CE1 TYR A 11 -7.418 -5.428 -7.014 1.00 0.00 C ATOM 113 CE2 TYR A 11 -5.451 -4.893 -5.700 1.00 0.00 C ATOM 114 CZ TYR A 11 -6.299 -5.843 -6.283 1.00 0.00 C ATOM 115 OH TYR A 11 -6.032 -7.188 -6.135 1.00 0.00 O ATOM 0 H TYR A 11 -8.482 0.752 -6.749 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.242 -2.149 -6.699 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.947 -1.336 -7.777 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.458 -1.055 -6.118 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.551 -3.742 -7.732 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.069 -2.795 -5.402 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.073 -6.161 -7.462 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.588 -5.213 -5.135 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.880 -7.389 -5.188 1.00 0.00 H new ATOM 125 N PRO A 12 -9.814 -0.742 -4.347 1.00 0.00 N ATOM 126 CA PRO A 12 -10.047 -0.602 -2.893 1.00 0.00 C ATOM 127 C PRO A 12 -10.376 -1.962 -2.268 1.00 0.00 C ATOM 128 O PRO A 12 -11.470 -2.471 -2.414 1.00 0.00 O ATOM 129 CB PRO A 12 -11.259 0.327 -2.807 1.00 0.00 C ATOM 130 CG PRO A 12 -11.991 0.204 -4.163 1.00 0.00 C ATOM 131 CD PRO A 12 -10.944 -0.281 -5.182 1.00 0.00 C ATOM 0 HA PRO A 12 -9.176 -0.218 -2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.913 0.039 -1.984 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.949 1.356 -2.623 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.820 -0.500 -4.094 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.411 1.163 -4.465 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.336 -1.087 -5.803 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.641 0.521 -5.855 1.00 0.00 H new ATOM 139 N LYS A 13 -9.448 -2.549 -1.562 1.00 0.00 N ATOM 140 CA LYS A 13 -9.726 -3.862 -0.922 1.00 0.00 C ATOM 141 C LYS A 13 -8.577 -4.219 0.021 1.00 0.00 C ATOM 142 O LYS A 13 -7.520 -4.646 -0.397 1.00 0.00 O ATOM 143 CB LYS A 13 -9.887 -4.948 -1.994 1.00 0.00 C ATOM 144 CG LYS A 13 -8.552 -5.208 -2.694 1.00 0.00 C ATOM 145 CD LYS A 13 -8.809 -5.969 -3.995 1.00 0.00 C ATOM 146 CE LYS A 13 -9.061 -7.445 -3.678 1.00 0.00 C ATOM 147 NZ LYS A 13 -9.380 -8.177 -4.936 1.00 0.00 N ATOM 0 H LYS A 13 -8.512 -2.176 -1.402 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.653 -3.797 -0.352 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.250 -5.868 -1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.634 -4.639 -2.725 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.047 -4.265 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.893 -5.785 -2.045 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.669 -5.545 -4.514 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.953 -5.870 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.182 -7.881 -3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.885 -7.540 -2.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.551 -9.180 -4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.231 -7.766 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.581 -8.097 -5.597 1.00 0.00 H new ATOM 161 N CYS A 14 -8.777 -4.043 1.294 1.00 0.00 N ATOM 162 CA CYS A 14 -7.702 -4.369 2.274 1.00 0.00 C ATOM 163 C CYS A 14 -7.770 -5.856 2.641 1.00 0.00 C ATOM 164 O CYS A 14 -7.432 -6.246 3.741 1.00 0.00 O ATOM 165 CB CYS A 14 -7.894 -3.527 3.537 1.00 0.00 C ATOM 166 SG CYS A 14 -6.755 -2.123 3.503 1.00 0.00 S ATOM 0 H CYS A 14 -9.641 -3.686 1.702 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.731 -4.150 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.923 -3.173 3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.713 -4.135 4.423 1.00 0.00 H new ATOM 171 N ALA A 15 -8.205 -6.689 1.733 1.00 0.00 N ATOM 172 CA ALA A 15 -8.293 -8.144 2.039 1.00 0.00 C ATOM 173 C ALA A 15 -7.708 -8.948 0.874 1.00 0.00 C ATOM 174 O ALA A 15 -8.409 -9.662 0.185 1.00 0.00 O ATOM 175 CB ALA A 15 -9.759 -8.527 2.245 1.00 0.00 C ATOM 0 H ALA A 15 -8.503 -6.424 0.794 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.729 -8.364 2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.829 -9.591 2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.172 -7.953 3.075 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.323 -8.310 1.338 1.00 0.00 H new ATOM 181 N CYS A 16 -6.426 -8.836 0.650 1.00 0.00 N ATOM 182 CA CYS A 16 -5.790 -9.592 -0.468 1.00 0.00 C ATOM 183 C CYS A 16 -5.097 -10.834 0.082 1.00 0.00 C ATOM 184 O CYS A 16 -5.159 -11.131 1.259 1.00 0.00 O ATOM 185 CB CYS A 16 -4.753 -8.705 -1.160 1.00 0.00 C ATOM 186 SG CYS A 16 -5.465 -8.003 -2.668 1.00 0.00 S ATOM 0 H CYS A 16 -5.791 -8.252 1.194 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.558 -9.888 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.437 -7.906 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.865 -9.288 -1.402 1.00 0.00 H new ATOM 191 N THR A 17 -4.437 -11.562 -0.768 1.00 0.00 N ATOM 192 CA THR A 17 -3.732 -12.791 -0.312 1.00 0.00 C ATOM 193 C THR A 17 -2.407 -12.389 0.352 1.00 0.00 C ATOM 194 O THR A 17 -2.391 -11.589 1.267 1.00 0.00 O ATOM 195 CB THR A 17 -3.475 -13.697 -1.518 1.00 0.00 C ATOM 196 OG1 THR A 17 -4.629 -13.715 -2.346 1.00 0.00 O ATOM 197 CG2 THR A 17 -3.168 -15.116 -1.037 1.00 0.00 C ATOM 0 H THR A 17 -4.354 -11.360 -1.764 1.00 0.00 H new ATOM 0 HA THR A 17 -4.341 -13.333 0.412 1.00 0.00 H new ATOM 0 HB THR A 17 -2.625 -13.317 -2.085 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.467 -14.293 -3.120 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.985 -15.760 -1.897 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.283 -15.101 -0.400 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.016 -15.500 -0.470 1.00 0.00 H new ATOM 205 N MET A 18 -1.295 -12.927 -0.083 1.00 0.00 N ATOM 206 CA MET A 18 -0.003 -12.550 0.553 1.00 0.00 C ATOM 207 C MET A 18 1.071 -12.369 -0.521 1.00 0.00 C ATOM 208 O MET A 18 2.233 -12.648 -0.298 1.00 0.00 O ATOM 209 CB MET A 18 0.429 -13.650 1.525 1.00 0.00 C ATOM 210 CG MET A 18 0.728 -13.035 2.894 1.00 0.00 C ATOM 211 SD MET A 18 -0.367 -13.767 4.137 1.00 0.00 S ATOM 212 CE MET A 18 0.658 -13.405 5.584 1.00 0.00 C ATOM 0 H MET A 18 -1.229 -13.604 -0.843 1.00 0.00 H new ATOM 0 HA MET A 18 -0.131 -11.613 1.095 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.357 -14.399 1.615 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.313 -14.160 1.143 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.770 -13.210 3.163 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.585 -11.955 2.859 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.164 -13.777 6.482 1.00 0.00 H new ATOM 0 HE2 MET A 18 1.627 -13.892 5.475 1.00 0.00 H new ATOM 0 HE3 MET A 18 0.801 -12.328 5.668 1.00 0.00 H new ATOM 222 N GLU A 19 0.702 -11.898 -1.683 1.00 0.00 N ATOM 223 CA GLU A 19 1.719 -11.698 -2.755 1.00 0.00 C ATOM 224 C GLU A 19 2.943 -11.018 -2.142 1.00 0.00 C ATOM 225 O GLU A 19 2.822 -10.209 -1.242 1.00 0.00 O ATOM 226 CB GLU A 19 1.139 -10.811 -3.860 1.00 0.00 C ATOM 227 CG GLU A 19 1.416 -11.450 -5.223 1.00 0.00 C ATOM 228 CD GLU A 19 0.164 -11.358 -6.097 1.00 0.00 C ATOM 229 OE1 GLU A 19 -0.838 -11.947 -5.727 1.00 0.00 O ATOM 230 OE2 GLU A 19 0.228 -10.700 -7.122 1.00 0.00 O ATOM 0 H GLU A 19 -0.253 -11.645 -1.935 1.00 0.00 H new ATOM 0 HA GLU A 19 2.000 -12.659 -3.185 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.066 -10.687 -3.716 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.584 -9.817 -3.815 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.250 -10.944 -5.710 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.706 -12.493 -5.095 1.00 0.00 H new ATOM 237 N TYR A 20 4.120 -11.339 -2.601 1.00 0.00 N ATOM 238 CA TYR A 20 5.329 -10.705 -2.007 1.00 0.00 C ATOM 239 C TYR A 20 5.677 -9.418 -2.752 1.00 0.00 C ATOM 240 O TYR A 20 6.244 -9.433 -3.825 1.00 0.00 O ATOM 241 CB TYR A 20 6.517 -11.654 -2.077 1.00 0.00 C ATOM 242 CG TYR A 20 7.383 -11.450 -0.858 1.00 0.00 C ATOM 243 CD1 TYR A 20 8.110 -10.262 -0.711 1.00 0.00 C ATOM 244 CD2 TYR A 20 7.459 -12.443 0.126 1.00 0.00 C ATOM 245 CE1 TYR A 20 8.912 -10.066 0.419 1.00 0.00 C ATOM 246 CE2 TYR A 20 8.263 -12.246 1.257 1.00 0.00 C ATOM 247 CZ TYR A 20 8.989 -11.058 1.403 1.00 0.00 C ATOM 248 OH TYR A 20 9.782 -10.865 2.515 1.00 0.00 O ATOM 0 H TYR A 20 4.296 -12.005 -3.353 1.00 0.00 H new ATOM 0 HA TYR A 20 5.110 -10.474 -0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 20 6.171 -12.687 -2.124 1.00 0.00 H new ATOM 0 HB3 TYR A 20 7.094 -11.469 -2.983 1.00 0.00 H new ATOM 0 HD1 TYR A 20 8.052 -9.496 -1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.899 -13.360 0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.472 -9.149 0.532 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.322 -13.011 2.017 1.00 0.00 H new ATOM 0 HH TYR A 20 9.722 -11.649 3.100 1.00 0.00 H new ATOM 258 N ARG A 21 5.353 -8.310 -2.164 1.00 0.00 N ATOM 259 CA ARG A 21 5.660 -6.989 -2.778 1.00 0.00 C ATOM 260 C ARG A 21 5.790 -5.973 -1.641 1.00 0.00 C ATOM 261 O ARG A 21 4.805 -5.416 -1.197 1.00 0.00 O ATOM 262 CB ARG A 21 4.539 -6.539 -3.731 1.00 0.00 C ATOM 263 CG ARG A 21 3.463 -7.629 -3.867 1.00 0.00 C ATOM 264 CD ARG A 21 3.875 -8.686 -4.907 1.00 0.00 C ATOM 265 NE ARG A 21 5.076 -8.231 -5.668 1.00 0.00 N ATOM 266 CZ ARG A 21 5.077 -8.270 -6.973 1.00 0.00 C ATOM 267 NH1 ARG A 21 4.895 -9.404 -7.593 1.00 0.00 N ATOM 268 NH2 ARG A 21 5.258 -7.174 -7.659 1.00 0.00 N ATOM 0 H ARG A 21 4.877 -8.258 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 21 6.580 -7.064 -3.358 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.086 -5.620 -3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.959 -6.313 -4.711 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.302 -8.108 -2.901 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.516 -7.175 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.090 -9.631 -4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.049 -8.869 -5.595 1.00 0.00 H new ATOM 0 HE ARG A 21 5.897 -7.889 -5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.752 -10.261 -7.058 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.896 -9.434 -8.613 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.399 -6.287 -7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.259 -7.205 -8.679 1.00 0.00 H new ATOM 282 N PRO A 22 6.999 -5.782 -1.183 1.00 0.00 N ATOM 283 CA PRO A 22 7.287 -4.861 -0.069 1.00 0.00 C ATOM 284 C PRO A 22 7.232 -3.404 -0.532 1.00 0.00 C ATOM 285 O PRO A 22 7.954 -2.995 -1.420 1.00 0.00 O ATOM 286 CB PRO A 22 8.704 -5.247 0.359 1.00 0.00 C ATOM 287 CG PRO A 22 9.351 -5.946 -0.857 1.00 0.00 C ATOM 288 CD PRO A 22 8.193 -6.456 -1.735 1.00 0.00 C ATOM 0 HA PRO A 22 6.563 -4.939 0.742 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.276 -4.366 0.650 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.681 -5.912 1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.983 -5.253 -1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.988 -6.771 -0.537 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.346 -6.201 -2.784 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.099 -7.541 -1.681 1.00 0.00 H new ATOM 296 N LEU A 23 6.386 -2.616 0.072 1.00 0.00 N ATOM 297 CA LEU A 23 6.291 -1.184 -0.321 1.00 0.00 C ATOM 298 C LEU A 23 6.415 -0.310 0.926 1.00 0.00 C ATOM 299 O LEU A 23 5.609 -0.391 1.832 1.00 0.00 O ATOM 300 CB LEU A 23 4.939 -0.915 -0.987 1.00 0.00 C ATOM 301 CG LEU A 23 4.793 -1.786 -2.234 1.00 0.00 C ATOM 302 CD1 LEU A 23 3.409 -2.433 -2.244 1.00 0.00 C ATOM 303 CD2 LEU A 23 4.956 -0.917 -3.483 1.00 0.00 C ATOM 0 H LEU A 23 5.756 -2.903 0.821 1.00 0.00 H new ATOM 0 HA LEU A 23 7.093 -0.951 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.130 -1.127 -0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.859 0.138 -1.257 1.00 0.00 H new ATOM 0 HG LEU A 23 5.558 -2.562 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.304 -3.054 -3.133 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.290 -3.050 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.644 -1.656 -2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.852 -1.537 -4.374 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.190 -0.142 -3.489 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.942 -0.453 -3.477 1.00 0.00 H new ATOM 315 N CYS A 24 7.403 0.540 0.978 1.00 0.00 N ATOM 316 CA CYS A 24 7.548 1.423 2.168 1.00 0.00 C ATOM 317 C CYS A 24 6.736 2.691 1.917 1.00 0.00 C ATOM 318 O CYS A 24 7.249 3.684 1.448 1.00 0.00 O ATOM 319 CB CYS A 24 9.020 1.789 2.378 1.00 0.00 C ATOM 320 SG CYS A 24 9.140 3.004 3.716 1.00 0.00 S ATOM 0 H CYS A 24 8.111 0.661 0.254 1.00 0.00 H new ATOM 0 HA CYS A 24 7.190 0.909 3.060 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.598 0.898 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.441 2.198 1.459 1.00 0.00 H new ATOM 325 N GLY A 25 5.464 2.654 2.215 1.00 0.00 N ATOM 326 CA GLY A 25 4.599 3.846 1.979 1.00 0.00 C ATOM 327 C GLY A 25 5.277 5.103 2.522 1.00 0.00 C ATOM 328 O GLY A 25 5.989 5.058 3.505 1.00 0.00 O ATOM 0 H GLY A 25 4.986 1.846 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.406 3.959 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.633 3.706 2.464 1.00 0.00 H new ATOM 332 N SER A 26 5.053 6.228 1.891 1.00 0.00 N ATOM 333 CA SER A 26 5.676 7.495 2.372 1.00 0.00 C ATOM 334 C SER A 26 5.360 7.706 3.857 1.00 0.00 C ATOM 335 O SER A 26 5.990 8.502 4.524 1.00 0.00 O ATOM 336 CB SER A 26 5.121 8.669 1.567 1.00 0.00 C ATOM 337 OG SER A 26 5.849 9.845 1.891 1.00 0.00 O ATOM 0 H SER A 26 4.465 6.322 1.063 1.00 0.00 H new ATOM 0 HA SER A 26 6.756 7.433 2.241 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.198 8.462 0.500 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.063 8.809 1.789 1.00 0.00 H new ATOM 0 HG SER A 26 5.497 10.600 1.375 1.00 0.00 H new ATOM 343 N ASP A 27 4.390 7.005 4.383 1.00 0.00 N ATOM 344 CA ASP A 27 4.038 7.172 5.824 1.00 0.00 C ATOM 345 C ASP A 27 4.986 6.339 6.698 1.00 0.00 C ATOM 346 O ASP A 27 4.706 6.077 7.851 1.00 0.00 O ATOM 347 CB ASP A 27 2.597 6.710 6.050 1.00 0.00 C ATOM 348 CG ASP A 27 2.531 5.184 5.972 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.411 4.602 5.359 1.00 0.00 O ATOM 350 OD2 ASP A 27 1.603 4.622 6.529 1.00 0.00 O ATOM 0 H ASP A 27 3.826 6.323 3.876 1.00 0.00 H new ATOM 0 HA ASP A 27 4.135 8.223 6.097 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.243 7.050 7.023 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.941 7.152 5.300 1.00 0.00 H new ATOM 355 N ASN A 28 6.106 5.929 6.166 1.00 0.00 N ATOM 356 CA ASN A 28 7.067 5.126 6.971 1.00 0.00 C ATOM 357 C ASN A 28 6.452 3.768 7.316 1.00 0.00 C ATOM 358 O ASN A 28 6.660 3.240 8.390 1.00 0.00 O ATOM 359 CB ASN A 28 7.392 5.880 8.262 1.00 0.00 C ATOM 360 CG ASN A 28 8.895 6.159 8.333 1.00 0.00 C ATOM 361 OD1 ASN A 28 9.691 5.398 7.821 1.00 0.00 O ATOM 362 ND2 ASN A 28 9.318 7.227 8.953 1.00 0.00 N ATOM 0 H ASN A 28 6.396 6.117 5.206 1.00 0.00 H new ATOM 0 HA ASN A 28 7.978 4.968 6.394 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.837 6.817 8.297 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.080 5.293 9.126 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.318 7.423 9.008 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.649 7.866 9.383 1.00 0.00 H new ATOM 369 N LYS A 29 5.691 3.194 6.422 1.00 0.00 N ATOM 370 CA LYS A 29 5.072 1.880 6.722 1.00 0.00 C ATOM 371 C LYS A 29 5.425 0.867 5.632 1.00 0.00 C ATOM 372 O LYS A 29 5.662 1.219 4.493 1.00 0.00 O ATOM 373 CB LYS A 29 3.557 2.047 6.798 1.00 0.00 C ATOM 374 CG LYS A 29 2.963 0.854 7.534 1.00 0.00 C ATOM 375 CD LYS A 29 3.267 0.971 9.031 1.00 0.00 C ATOM 376 CE LYS A 29 2.264 1.921 9.688 1.00 0.00 C ATOM 377 NZ LYS A 29 1.030 1.167 10.045 1.00 0.00 N ATOM 0 H LYS A 29 5.475 3.580 5.503 1.00 0.00 H new ATOM 0 HA LYS A 29 5.452 1.513 7.676 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.306 2.972 7.316 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.135 2.119 5.795 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.886 0.814 7.373 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.378 -0.073 7.140 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.214 -0.011 9.501 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.282 1.340 9.178 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.701 2.369 10.581 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.021 2.738 9.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.347 1.811 10.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.611 0.760 9.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.270 0.403 10.708 1.00 0.00 H new ATOM 391 N THR A 30 5.459 -0.392 5.975 1.00 0.00 N ATOM 392 CA THR A 30 5.793 -1.436 4.965 1.00 0.00 C ATOM 393 C THR A 30 4.547 -2.274 4.679 1.00 0.00 C ATOM 394 O THR A 30 3.875 -2.730 5.582 1.00 0.00 O ATOM 395 CB THR A 30 6.901 -2.341 5.510 1.00 0.00 C ATOM 396 OG1 THR A 30 8.125 -1.620 5.543 1.00 0.00 O ATOM 397 CG2 THR A 30 7.052 -3.566 4.606 1.00 0.00 C ATOM 0 H THR A 30 5.269 -0.743 6.914 1.00 0.00 H new ATOM 0 HA THR A 30 6.135 -0.960 4.046 1.00 0.00 H new ATOM 0 HB THR A 30 6.643 -2.666 6.518 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.612 -1.840 6.364 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.841 -4.210 4.995 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.112 -4.118 4.581 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.310 -3.244 3.597 1.00 0.00 H new ATOM 405 N TYR A 31 4.225 -2.476 3.430 1.00 0.00 N ATOM 406 CA TYR A 31 3.022 -3.275 3.094 1.00 0.00 C ATOM 407 C TYR A 31 3.449 -4.625 2.515 1.00 0.00 C ATOM 408 O TYR A 31 4.543 -4.777 2.007 1.00 0.00 O ATOM 409 CB TYR A 31 2.195 -2.509 2.067 1.00 0.00 C ATOM 410 CG TYR A 31 1.479 -1.369 2.752 1.00 0.00 C ATOM 411 CD1 TYR A 31 0.674 -1.617 3.872 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.625 -0.061 2.272 1.00 0.00 C ATOM 413 CE1 TYR A 31 0.013 -0.559 4.508 1.00 0.00 C ATOM 414 CE2 TYR A 31 0.964 0.997 2.909 1.00 0.00 C ATOM 415 CZ TYR A 31 0.159 0.748 4.026 1.00 0.00 C ATOM 416 OH TYR A 31 -0.493 1.791 4.654 1.00 0.00 O ATOM 0 H TYR A 31 4.747 -2.120 2.629 1.00 0.00 H new ATOM 0 HA TYR A 31 2.427 -3.447 3.991 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.840 -2.126 1.277 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.473 -3.175 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.563 -2.625 4.245 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.247 0.132 1.411 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.609 -0.751 5.370 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.076 2.005 2.538 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.284 2.631 4.195 1.00 0.00 H new ATOM 426 N GLY A 32 2.595 -5.610 2.595 1.00 0.00 N ATOM 427 CA GLY A 32 2.950 -6.955 2.061 1.00 0.00 C ATOM 428 C GLY A 32 2.781 -6.983 0.540 1.00 0.00 C ATOM 429 O GLY A 32 3.261 -7.880 -0.122 1.00 0.00 O ATOM 0 H GLY A 32 1.665 -5.540 3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.979 -7.198 2.324 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.316 -7.715 2.518 1.00 0.00 H new ATOM 433 N ASN A 33 2.109 -6.018 -0.027 1.00 0.00 N ATOM 434 CA ASN A 33 1.936 -6.023 -1.505 1.00 0.00 C ATOM 435 C ASN A 33 1.238 -4.739 -1.956 1.00 0.00 C ATOM 436 O ASN A 33 0.631 -4.035 -1.173 1.00 0.00 O ATOM 437 CB ASN A 33 1.103 -7.237 -1.924 1.00 0.00 C ATOM 438 CG ASN A 33 -0.195 -7.274 -1.119 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.729 -6.246 -0.762 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.731 -8.426 -0.822 1.00 0.00 N ATOM 0 H ASN A 33 1.677 -5.235 0.464 1.00 0.00 H new ATOM 0 HA ASN A 33 2.917 -6.078 -1.976 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.880 -7.187 -2.990 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.670 -8.153 -1.760 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.600 -8.462 -0.289 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.281 -9.291 -1.123 1.00 0.00 H new ATOM 447 N LYS A 34 1.331 -4.431 -3.218 1.00 0.00 N ATOM 448 CA LYS A 34 0.690 -3.194 -3.743 1.00 0.00 C ATOM 449 C LYS A 34 -0.824 -3.263 -3.544 1.00 0.00 C ATOM 450 O LYS A 34 -1.518 -2.277 -3.689 1.00 0.00 O ATOM 451 CB LYS A 34 1.007 -3.040 -5.235 1.00 0.00 C ATOM 452 CG LYS A 34 0.871 -4.393 -5.938 1.00 0.00 C ATOM 453 CD LYS A 34 0.891 -4.186 -7.454 1.00 0.00 C ATOM 454 CE LYS A 34 0.709 -5.534 -8.156 1.00 0.00 C ATOM 455 NZ LYS A 34 1.627 -5.614 -9.326 1.00 0.00 N ATOM 0 H LYS A 34 1.827 -4.987 -3.914 1.00 0.00 H new ATOM 0 HA LYS A 34 1.082 -2.334 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.329 -2.316 -5.687 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.018 -2.654 -5.363 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.686 -5.053 -5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.058 -4.878 -5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.096 -3.500 -7.749 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.834 -3.730 -7.757 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.916 -6.348 -7.462 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.324 -5.649 -8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.503 -6.530 -9.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.409 -4.845 -9.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.611 -5.523 -9.002 1.00 0.00 H new ATOM 469 N CYS A 35 -1.351 -4.407 -3.197 1.00 0.00 N ATOM 470 CA CYS A 35 -2.819 -4.493 -2.978 1.00 0.00 C ATOM 471 C CYS A 35 -3.151 -3.718 -1.707 1.00 0.00 C ATOM 472 O CYS A 35 -4.156 -3.039 -1.616 1.00 0.00 O ATOM 473 CB CYS A 35 -3.240 -5.955 -2.819 1.00 0.00 C ATOM 474 SG CYS A 35 -5.028 -6.035 -2.546 1.00 0.00 S ATOM 0 H CYS A 35 -0.833 -5.275 -3.058 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.353 -4.072 -3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.971 -6.522 -3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.712 -6.409 -1.981 1.00 0.00 H new ATOM 479 N ASN A 36 -2.291 -3.800 -0.730 1.00 0.00 N ATOM 480 CA ASN A 36 -2.504 -3.075 0.527 1.00 0.00 C ATOM 481 C ASN A 36 -2.113 -1.616 0.308 1.00 0.00 C ATOM 482 O ASN A 36 -2.535 -0.728 1.021 1.00 0.00 O ATOM 483 CB ASN A 36 -1.595 -3.704 1.576 1.00 0.00 C ATOM 484 CG ASN A 36 -2.429 -4.503 2.575 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.013 -5.549 3.033 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.598 -4.056 2.934 1.00 0.00 N ATOM 0 H ASN A 36 -1.435 -4.354 -0.763 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.543 -3.126 0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.866 -4.356 1.094 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.034 -2.928 2.096 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.164 -4.584 3.599 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.948 -3.178 2.550 1.00 0.00 H new ATOM 493 N PHE A 37 -1.306 -1.371 -0.688 1.00 0.00 N ATOM 494 CA PHE A 37 -0.873 0.020 -0.986 1.00 0.00 C ATOM 495 C PHE A 37 -2.021 0.758 -1.677 1.00 0.00 C ATOM 496 O PHE A 37 -2.209 1.945 -1.497 1.00 0.00 O ATOM 497 CB PHE A 37 0.346 -0.023 -1.911 1.00 0.00 C ATOM 498 CG PHE A 37 0.885 1.372 -2.121 1.00 0.00 C ATOM 499 CD1 PHE A 37 1.338 2.125 -1.029 1.00 0.00 C ATOM 500 CD2 PHE A 37 0.937 1.912 -3.412 1.00 0.00 C ATOM 501 CE1 PHE A 37 1.843 3.416 -1.230 1.00 0.00 C ATOM 502 CE2 PHE A 37 1.442 3.202 -3.613 1.00 0.00 C ATOM 503 CZ PHE A 37 1.895 3.954 -2.522 1.00 0.00 C ATOM 0 H PHE A 37 -0.926 -2.083 -1.312 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.609 0.538 -0.064 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.119 -0.659 -1.479 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.070 -0.463 -2.869 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.298 1.710 -0.033 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.587 1.333 -4.254 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.192 3.996 -0.389 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.482 3.617 -4.609 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.285 4.949 -2.677 1.00 0.00 H new ATOM 513 N CYS A 38 -2.794 0.056 -2.458 1.00 0.00 N ATOM 514 CA CYS A 38 -3.938 0.704 -3.153 1.00 0.00 C ATOM 515 C CYS A 38 -5.092 0.850 -2.165 1.00 0.00 C ATOM 516 O CYS A 38 -5.967 1.678 -2.329 1.00 0.00 O ATOM 517 CB CYS A 38 -4.381 -0.162 -4.335 1.00 0.00 C ATOM 518 SG CYS A 38 -3.193 0.015 -5.688 1.00 0.00 S ATOM 0 H CYS A 38 -2.682 -0.940 -2.644 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.639 1.684 -3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.448 -1.206 -4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.375 0.138 -4.667 1.00 0.00 H new ATOM 523 N CYS A 39 -5.097 0.053 -1.130 1.00 0.00 N ATOM 524 CA CYS A 39 -6.187 0.148 -0.122 1.00 0.00 C ATOM 525 C CYS A 39 -5.896 1.319 0.812 1.00 0.00 C ATOM 526 O CYS A 39 -6.750 2.140 1.084 1.00 0.00 O ATOM 527 CB CYS A 39 -6.258 -1.147 0.686 1.00 0.00 C ATOM 528 SG CYS A 39 -7.466 -0.953 2.020 1.00 0.00 S ATOM 0 H CYS A 39 -4.392 -0.659 -0.941 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.141 0.305 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.543 -1.977 0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.278 -1.386 1.099 1.00 0.00 H new ATOM 533 N ALA A 40 -4.689 1.411 1.291 1.00 0.00 N ATOM 534 CA ALA A 40 -4.327 2.537 2.192 1.00 0.00 C ATOM 535 C ALA A 40 -4.395 3.832 1.386 1.00 0.00 C ATOM 536 O ALA A 40 -4.582 4.906 1.924 1.00 0.00 O ATOM 537 CB ALA A 40 -2.905 2.335 2.722 1.00 0.00 C ATOM 0 H ALA A 40 -3.935 0.752 1.096 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.014 2.581 3.037 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.642 3.162 3.382 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.853 1.398 3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.206 2.302 1.886 1.00 0.00 H new ATOM 543 N VAL A 41 -4.259 3.731 0.091 1.00 0.00 N ATOM 544 CA VAL A 41 -4.330 4.945 -0.765 1.00 0.00 C ATOM 545 C VAL A 41 -5.794 5.341 -0.925 1.00 0.00 C ATOM 546 O VAL A 41 -6.133 6.504 -0.954 1.00 0.00 O ATOM 547 CB VAL A 41 -3.721 4.643 -2.139 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.135 5.728 -3.139 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.195 4.619 -2.026 1.00 0.00 C ATOM 0 H VAL A 41 -4.101 2.857 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.773 5.761 -0.304 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.080 3.674 -2.485 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.700 5.509 -4.114 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.222 5.750 -3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.778 6.698 -2.792 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.761 4.404 -3.003 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.841 5.589 -1.677 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.895 3.847 -1.318 1.00 0.00 H new ATOM 559 N VAL A 42 -6.666 4.379 -1.020 1.00 0.00 N ATOM 560 CA VAL A 42 -8.113 4.693 -1.168 1.00 0.00 C ATOM 561 C VAL A 42 -8.737 4.864 0.220 1.00 0.00 C ATOM 562 O VAL A 42 -9.872 5.276 0.356 1.00 0.00 O ATOM 563 CB VAL A 42 -8.812 3.547 -1.906 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.322 3.782 -1.901 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.311 3.490 -3.351 1.00 0.00 C ATOM 0 H VAL A 42 -6.438 3.385 -1.001 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.231 5.615 -1.738 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.589 2.605 -1.406 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -10.819 2.966 -2.426 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.680 3.823 -0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.545 4.725 -2.401 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -8.808 2.675 -3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.533 4.433 -3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.234 3.322 -3.356 1.00 0.00 H new ATOM 575 N GLU A 43 -8.004 4.542 1.252 1.00 0.00 N ATOM 576 CA GLU A 43 -8.550 4.673 2.633 1.00 0.00 C ATOM 577 C GLU A 43 -8.257 6.071 3.186 1.00 0.00 C ATOM 578 O GLU A 43 -8.963 6.567 4.042 1.00 0.00 O ATOM 579 CB GLU A 43 -7.892 3.630 3.539 1.00 0.00 C ATOM 580 CG GLU A 43 -8.807 2.412 3.673 1.00 0.00 C ATOM 581 CD GLU A 43 -9.422 2.391 5.074 1.00 0.00 C ATOM 582 OE1 GLU A 43 -8.822 2.959 5.971 1.00 0.00 O ATOM 583 OE2 GLU A 43 -10.483 1.806 5.225 1.00 0.00 O ATOM 0 H GLU A 43 -7.047 4.193 1.197 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.628 4.517 2.604 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.930 3.330 3.125 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.696 4.059 4.521 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.593 2.449 2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.241 1.497 3.498 1.00 0.00 H new ATOM 590 N SER A 44 -7.217 6.708 2.719 1.00 0.00 N ATOM 591 CA SER A 44 -6.883 8.067 3.240 1.00 0.00 C ATOM 592 C SER A 44 -7.376 9.142 2.265 1.00 0.00 C ATOM 593 O SER A 44 -6.875 10.249 2.245 1.00 0.00 O ATOM 594 CB SER A 44 -5.369 8.188 3.413 1.00 0.00 C ATOM 595 OG SER A 44 -5.064 8.315 4.797 1.00 0.00 O ATOM 0 H SER A 44 -6.586 6.349 2.002 1.00 0.00 H new ATOM 0 HA SER A 44 -7.374 8.210 4.202 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.872 7.311 2.998 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.997 9.054 2.866 1.00 0.00 H new ATOM 0 HG SER A 44 -4.094 8.391 4.913 1.00 0.00 H new ATOM 601 N ASN A 45 -8.354 8.830 1.462 1.00 0.00 N ATOM 602 CA ASN A 45 -8.881 9.839 0.498 1.00 0.00 C ATOM 603 C ASN A 45 -7.907 9.989 -0.670 1.00 0.00 C ATOM 604 O ASN A 45 -7.857 11.012 -1.325 1.00 0.00 O ATOM 605 CB ASN A 45 -9.041 11.187 1.205 1.00 0.00 C ATOM 606 CG ASN A 45 -10.319 11.874 0.716 1.00 0.00 C ATOM 607 OD1 ASN A 45 -10.791 11.602 -0.370 1.00 0.00 O ATOM 608 ND2 ASN A 45 -10.901 12.760 1.477 1.00 0.00 N ATOM 0 H ASN A 45 -8.813 7.919 1.430 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.849 9.508 0.122 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.085 11.040 2.284 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.176 11.819 1.004 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.752 13.224 1.160 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.505 12.988 2.389 1.00 0.00 H new ATOM 615 N GLY A 46 -7.134 8.977 -0.936 1.00 0.00 N ATOM 616 CA GLY A 46 -6.162 9.056 -2.064 1.00 0.00 C ATOM 617 C GLY A 46 -5.041 10.031 -1.706 1.00 0.00 C ATOM 618 O GLY A 46 -4.357 10.546 -2.568 1.00 0.00 O ATOM 0 H GLY A 46 -7.131 8.096 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.748 8.069 -2.270 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.668 9.385 -2.971 1.00 0.00 H new ATOM 622 N THR A 47 -4.846 10.294 -0.443 1.00 0.00 N ATOM 623 CA THR A 47 -3.766 11.242 -0.047 1.00 0.00 C ATOM 624 C THR A 47 -2.567 10.465 0.508 1.00 0.00 C ATOM 625 O THR A 47 -1.859 10.933 1.377 1.00 0.00 O ATOM 626 CB THR A 47 -4.302 12.216 1.011 1.00 0.00 C ATOM 627 OG1 THR A 47 -3.464 13.360 1.061 1.00 0.00 O ATOM 628 CG2 THR A 47 -4.333 11.544 2.388 1.00 0.00 C ATOM 0 H THR A 47 -5.384 9.897 0.327 1.00 0.00 H new ATOM 0 HA THR A 47 -3.442 11.807 -0.921 1.00 0.00 H new ATOM 0 HB THR A 47 -5.316 12.510 0.741 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.534 13.079 1.192 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.715 12.247 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.981 10.668 2.351 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.325 11.238 2.666 1.00 0.00 H new ATOM 636 N LEU A 48 -2.331 9.282 0.006 1.00 0.00 N ATOM 637 CA LEU A 48 -1.176 8.480 0.498 1.00 0.00 C ATOM 638 C LEU A 48 -0.096 8.437 -0.586 1.00 0.00 C ATOM 639 O LEU A 48 -0.375 8.596 -1.758 1.00 0.00 O ATOM 640 CB LEU A 48 -1.640 7.058 0.819 1.00 0.00 C ATOM 641 CG LEU A 48 -0.486 6.267 1.435 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.324 6.653 2.907 1.00 0.00 C ATOM 643 CD2 LEU A 48 -0.786 4.770 1.332 1.00 0.00 C ATOM 0 H LEU A 48 -2.889 8.838 -0.723 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.770 8.937 1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.483 7.087 1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.988 6.565 -0.089 1.00 0.00 H new ATOM 0 HG LEU A 48 0.435 6.494 0.899 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.499 6.087 3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.112 7.719 2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.244 6.428 3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.035 4.203 1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.708 4.546 1.868 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.899 4.493 0.284 1.00 0.00 H new ATOM 655 N THR A 49 1.136 8.233 -0.207 1.00 0.00 N ATOM 656 CA THR A 49 2.225 8.193 -1.220 1.00 0.00 C ATOM 657 C THR A 49 3.147 6.997 -0.959 1.00 0.00 C ATOM 658 O THR A 49 2.833 6.108 -0.192 1.00 0.00 O ATOM 659 CB THR A 49 3.028 9.490 -1.141 1.00 0.00 C ATOM 660 OG1 THR A 49 3.208 9.855 0.219 1.00 0.00 O ATOM 661 CG2 THR A 49 2.274 10.602 -1.872 1.00 0.00 C ATOM 0 H THR A 49 1.434 8.093 0.758 1.00 0.00 H new ATOM 0 HA THR A 49 1.790 8.088 -2.214 1.00 0.00 H new ATOM 0 HB THR A 49 4.002 9.343 -1.609 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.725 10.686 0.269 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.847 11.528 -1.816 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.137 10.323 -2.917 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.300 10.749 -1.405 1.00 0.00 H new ATOM 669 N LEU A 50 4.285 6.976 -1.598 1.00 0.00 N ATOM 670 CA LEU A 50 5.250 5.859 -1.413 1.00 0.00 C ATOM 671 C LEU A 50 6.550 6.434 -0.843 1.00 0.00 C ATOM 672 O LEU A 50 6.759 7.631 -0.843 1.00 0.00 O ATOM 673 CB LEU A 50 5.524 5.203 -2.773 1.00 0.00 C ATOM 674 CG LEU A 50 6.507 4.040 -2.610 1.00 0.00 C ATOM 675 CD1 LEU A 50 5.906 2.979 -1.685 1.00 0.00 C ATOM 676 CD2 LEU A 50 6.788 3.419 -3.980 1.00 0.00 C ATOM 0 H LEU A 50 4.590 7.698 -2.251 1.00 0.00 H new ATOM 0 HA LEU A 50 4.845 5.112 -0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.591 4.842 -3.206 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.932 5.940 -3.465 1.00 0.00 H new ATOM 0 HG LEU A 50 7.436 4.411 -2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.609 2.154 -1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.704 3.420 -0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.976 2.607 -2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.488 2.591 -3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.857 3.051 -4.411 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.220 4.172 -4.639 1.00 0.00 H new ATOM 688 N SER A 51 7.422 5.600 -0.354 1.00 0.00 N ATOM 689 CA SER A 51 8.700 6.115 0.216 1.00 0.00 C ATOM 690 C SER A 51 9.879 5.284 -0.299 1.00 0.00 C ATOM 691 O SER A 51 10.997 5.754 -0.361 1.00 0.00 O ATOM 692 CB SER A 51 8.650 6.027 1.741 1.00 0.00 C ATOM 693 OG SER A 51 8.837 7.323 2.292 1.00 0.00 O ATOM 0 H SER A 51 7.308 4.587 -0.323 1.00 0.00 H new ATOM 0 HA SER A 51 8.832 7.153 -0.091 1.00 0.00 H new ATOM 0 HB2 SER A 51 7.692 5.617 2.062 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.424 5.350 2.103 1.00 0.00 H new ATOM 0 HG SER A 51 8.804 7.271 3.270 1.00 0.00 H new ATOM 699 N HIS A 52 9.646 4.051 -0.660 1.00 0.00 N ATOM 700 CA HIS A 52 10.761 3.203 -1.156 1.00 0.00 C ATOM 701 C HIS A 52 10.207 1.818 -1.518 1.00 0.00 C ATOM 702 O HIS A 52 9.910 1.015 -0.659 1.00 0.00 O ATOM 703 CB HIS A 52 11.830 3.100 -0.051 1.00 0.00 C ATOM 704 CG HIS A 52 12.522 1.763 -0.093 1.00 0.00 C ATOM 705 ND1 HIS A 52 11.988 0.640 0.517 1.00 0.00 N ATOM 706 CD2 HIS A 52 13.706 1.357 -0.658 1.00 0.00 C ATOM 707 CE1 HIS A 52 12.840 -0.378 0.312 1.00 0.00 C ATOM 708 NE2 HIS A 52 13.905 0.003 -0.400 1.00 0.00 N ATOM 0 H HIS A 52 8.733 3.597 -0.632 1.00 0.00 H new ATOM 0 HA HIS A 52 11.217 3.638 -2.046 1.00 0.00 H new ATOM 0 HB2 HIS A 52 12.563 3.897 -0.174 1.00 0.00 H new ATOM 0 HB3 HIS A 52 11.365 3.242 0.924 1.00 0.00 H new ATOM 0 HD2 HIS A 52 14.379 1.990 -1.217 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.684 -1.382 0.678 1.00 0.00 H new ATOM 0 HE2 HIS A 52 14.694 -0.574 -0.692 1.00 0.00 H new ATOM 716 N PHE A 53 10.067 1.542 -2.788 1.00 0.00 N ATOM 717 CA PHE A 53 9.538 0.213 -3.219 1.00 0.00 C ATOM 718 C PHE A 53 10.268 -0.898 -2.463 1.00 0.00 C ATOM 719 O PHE A 53 11.285 -1.397 -2.900 1.00 0.00 O ATOM 720 CB PHE A 53 9.769 0.034 -4.722 1.00 0.00 C ATOM 721 CG PHE A 53 8.448 -0.176 -5.424 1.00 0.00 C ATOM 722 CD1 PHE A 53 7.934 -1.470 -5.578 1.00 0.00 C ATOM 723 CD2 PHE A 53 7.740 0.922 -5.929 1.00 0.00 C ATOM 724 CE1 PHE A 53 6.713 -1.666 -6.234 1.00 0.00 C ATOM 725 CE2 PHE A 53 6.519 0.725 -6.586 1.00 0.00 C ATOM 726 CZ PHE A 53 6.006 -0.567 -6.738 1.00 0.00 C ATOM 0 H PHE A 53 10.297 2.182 -3.548 1.00 0.00 H new ATOM 0 HA PHE A 53 8.471 0.163 -3.003 1.00 0.00 H new ATOM 0 HB2 PHE A 53 10.271 0.912 -5.129 1.00 0.00 H new ATOM 0 HB3 PHE A 53 10.424 -0.819 -4.899 1.00 0.00 H new ATOM 0 HD1 PHE A 53 8.480 -2.317 -5.190 1.00 0.00 H new ATOM 0 HD2 PHE A 53 8.136 1.920 -5.812 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.317 -2.664 -6.351 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.973 1.572 -6.976 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.064 -0.717 -7.244 1.00 0.00 H new ATOM 736 N GLY A 54 9.755 -1.284 -1.331 1.00 0.00 N ATOM 737 CA GLY A 54 10.411 -2.356 -0.537 1.00 0.00 C ATOM 738 C GLY A 54 10.183 -2.088 0.950 1.00 0.00 C ATOM 739 O GLY A 54 9.492 -1.161 1.323 1.00 0.00 O ATOM 0 H GLY A 54 8.904 -0.901 -0.919 1.00 0.00 H new ATOM 0 HA2 GLY A 54 10.003 -3.329 -0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 54 11.479 -2.385 -0.754 1.00 0.00 H new ATOM 743 N LYS A 55 10.755 -2.888 1.803 1.00 0.00 N ATOM 744 CA LYS A 55 10.566 -2.668 3.262 1.00 0.00 C ATOM 745 C LYS A 55 11.471 -1.526 3.727 1.00 0.00 C ATOM 746 O LYS A 55 12.680 -1.594 3.616 1.00 0.00 O ATOM 747 CB LYS A 55 10.928 -3.945 4.020 1.00 0.00 C ATOM 748 CG LYS A 55 10.855 -3.679 5.524 1.00 0.00 C ATOM 749 CD LYS A 55 12.232 -3.910 6.147 1.00 0.00 C ATOM 750 CE LYS A 55 12.451 -5.410 6.354 1.00 0.00 C ATOM 751 NZ LYS A 55 13.863 -5.658 6.763 1.00 0.00 N ATOM 0 H LYS A 55 11.344 -3.683 1.554 1.00 0.00 H new ATOM 0 HA LYS A 55 9.525 -2.410 3.459 1.00 0.00 H new ATOM 0 HB2 LYS A 55 10.244 -4.749 3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 55 11.931 -4.273 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 55 10.527 -2.656 5.708 1.00 0.00 H new ATOM 0 HG3 LYS A 55 10.119 -4.338 5.986 1.00 0.00 H new ATOM 0 HD2 LYS A 55 13.009 -3.504 5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.305 -3.386 7.100 1.00 0.00 H new ATOM 0 HE2 LYS A 55 11.769 -5.785 7.117 1.00 0.00 H new ATOM 0 HE3 LYS A 55 12.228 -5.951 5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 14.010 -6.678 6.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 14.505 -5.315 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.061 -5.155 7.651 1.00 0.00 H new ATOM 765 N CYS A 56 10.897 -0.477 4.249 1.00 0.00 N ATOM 766 CA CYS A 56 11.726 0.666 4.722 1.00 0.00 C ATOM 767 C CYS A 56 11.069 1.283 5.965 1.00 0.00 C ATOM 768 O CYS A 56 9.876 1.536 5.917 1.00 0.00 O ATOM 769 CB CYS A 56 11.877 1.690 3.569 1.00 0.00 C ATOM 770 SG CYS A 56 11.124 3.298 3.963 1.00 0.00 S ATOM 771 OXT CYS A 56 11.772 1.491 6.940 1.00 0.00 O ATOM 0 H CYS A 56 9.890 -0.363 4.368 1.00 0.00 H new ATOM 0 HA CYS A 56 12.725 0.334 5.006 1.00 0.00 H new ATOM 0 HB2 CYS A 56 12.935 1.832 3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 56 11.416 1.288 2.667 1.00 0.00 H new