USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 580 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 41 SER OG : rot 167:sc= -5.14! USER MOD Set 1.2: A 44 THR OG1 : rot 140:sc= -0.82 USER MOD Set 2.1: A 1 SER OG : rot 180:sc= -0.0808 USER MOD Set 2.2: A 2 HIS : no HD1:sc= -0.522 X(o=-0.6,f=-0.38) USER MOD Single : A 1 SER N :NH3+ -124:sc= 0.0341 (180deg=-0.647) USER MOD Single : A 3 SER OG : rot -55:sc= 1.05 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 30:sc= 0 USER MOD Single : A 9 THR OG1 : rot -64:sc= -0.11 USER MOD Single : A 14 THR OG1 : rot 75:sc= 1.1 USER MOD Single : A 15 GLN : amide:sc= -0.472 K(o=-0.47,f=-3.1!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.405 K(o=-0.41,f=-1.9) USER MOD Single : A 40 SER OG : rot -150:sc= -2.13 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 170:sc= -0.135 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 123:sc= 0.0687 USER MOD Single : A 75 SER OG : rot 170:sc= -2.53 USER MOD Single : A 76 MET CE :methyl -146:sc= -0.204 (180deg=-0.926) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.743 -8.181 9.854 1.00 6.71 N ATOM 2 CA SER A 1 -5.031 -7.061 9.264 1.00 5.64 C ATOM 3 C SER A 1 -3.529 -7.202 9.518 1.00 4.79 C ATOM 4 O SER A 1 -3.010 -8.315 9.585 1.00 5.81 O ATOM 5 CB SER A 1 -5.540 -5.730 9.821 1.00 5.47 C ATOM 6 OG SER A 1 -5.160 -5.540 11.181 1.00 6.09 O ATOM 0 H1 SER A 1 -6.310 -8.656 9.123 1.00 6.71 H new ATOM 0 H2 SER A 1 -5.059 -8.855 10.255 1.00 6.71 H new ATOM 0 H3 SER A 1 -6.371 -7.835 10.608 1.00 6.71 H new ATOM 0 HA SER A 1 -5.213 -7.069 8.189 1.00 5.64 H new ATOM 0 HB2 SER A 1 -5.149 -4.911 9.217 1.00 5.47 H new ATOM 0 HB3 SER A 1 -6.626 -5.695 9.740 1.00 5.47 H new ATOM 0 HG SER A 1 -5.503 -4.679 11.499 1.00 6.09 H new ATOM 12 N HIS A 2 -2.873 -6.059 9.652 1.00 3.56 N ATOM 13 CA HIS A 2 -1.442 -6.042 9.897 1.00 2.83 C ATOM 14 C HIS A 2 -0.694 -6.338 8.596 1.00 2.40 C ATOM 15 O HIS A 2 -1.277 -6.861 7.647 1.00 2.93 O ATOM 16 CB HIS A 2 -1.071 -7.005 11.027 1.00 3.31 C ATOM 17 CG HIS A 2 -1.970 -6.907 12.237 1.00 3.95 C ATOM 18 ND1 HIS A 2 -1.898 -5.861 13.140 1.00 4.50 N ATOM 19 CD2 HIS A 2 -2.959 -7.733 12.681 1.00 4.97 C ATOM 20 CE1 HIS A 2 -2.808 -6.060 14.083 1.00 5.41 C ATOM 21 NE2 HIS A 2 -3.464 -7.221 13.797 1.00 5.58 N ATOM 0 H HIS A 2 -3.307 -5.138 9.595 1.00 3.56 H new ATOM 0 HA HIS A 2 -1.140 -5.049 10.231 1.00 2.83 H new ATOM 0 HB2 HIS A 2 -1.102 -8.026 10.646 1.00 3.31 H new ATOM 0 HB3 HIS A 2 -0.043 -6.810 11.334 1.00 3.31 H new ATOM 0 HD2 HIS A 2 -3.278 -8.649 12.206 1.00 4.97 H new ATOM 0 HE1 HIS A 2 -2.997 -5.416 14.929 1.00 5.41 H new ATOM 0 HE2 HIS A 2 -4.218 -7.629 14.349 1.00 5.58 H new ATOM 29 N SER A 3 0.585 -5.993 8.594 1.00 1.75 N ATOM 30 CA SER A 3 1.418 -6.217 7.424 1.00 1.45 C ATOM 31 C SER A 3 0.956 -5.321 6.274 1.00 1.36 C ATOM 32 O SER A 3 -0.174 -4.835 6.276 1.00 1.74 O ATOM 33 CB SER A 3 1.388 -7.686 6.998 1.00 1.85 C ATOM 34 OG SER A 3 0.459 -7.916 5.942 1.00 2.27 O ATOM 0 H SER A 3 1.065 -5.560 9.383 1.00 1.75 H new ATOM 0 HA SER A 3 2.446 -5.964 7.683 1.00 1.45 H new ATOM 0 HB2 SER A 3 2.384 -7.991 6.678 1.00 1.85 H new ATOM 0 HB3 SER A 3 1.125 -8.307 7.854 1.00 1.85 H new ATOM 0 HG SER A 3 -0.426 -7.588 6.207 1.00 2.27 H new ATOM 40 N VAL A 4 1.852 -5.130 5.317 1.00 1.27 N ATOM 41 CA VAL A 4 1.551 -4.300 4.163 1.00 1.23 C ATOM 42 C VAL A 4 2.062 -4.991 2.897 1.00 1.38 C ATOM 43 O VAL A 4 1.346 -5.081 1.901 1.00 2.60 O ATOM 44 CB VAL A 4 2.135 -2.900 4.357 1.00 1.42 C ATOM 45 CG1 VAL A 4 2.042 -2.083 3.066 1.00 2.55 C ATOM 46 CG2 VAL A 4 1.447 -2.175 5.516 1.00 2.14 C ATOM 0 H VAL A 4 2.788 -5.536 5.317 1.00 1.27 H new ATOM 0 HA VAL A 4 0.474 -4.175 4.054 1.00 1.23 H new ATOM 0 HB VAL A 4 3.190 -3.009 4.609 1.00 1.42 H new ATOM 0 HG11 VAL A 4 2.464 -1.092 3.231 1.00 2.55 H new ATOM 0 HG12 VAL A 4 2.598 -2.587 2.276 1.00 2.55 H new ATOM 0 HG13 VAL A 4 0.997 -1.988 2.770 1.00 2.55 H new ATOM 0 HG21 VAL A 4 1.881 -1.182 5.633 1.00 2.14 H new ATOM 0 HG22 VAL A 4 0.381 -2.083 5.306 1.00 2.14 H new ATOM 0 HG23 VAL A 4 1.588 -2.743 6.436 1.00 2.14 H new ATOM 56 N LYS A 5 3.299 -5.461 2.975 1.00 1.04 N ATOM 57 CA LYS A 5 3.915 -6.141 1.849 1.00 1.01 C ATOM 58 C LYS A 5 3.558 -5.402 0.557 1.00 1.04 C ATOM 59 O LYS A 5 3.139 -4.246 0.593 1.00 1.53 O ATOM 60 CB LYS A 5 3.526 -7.620 1.838 1.00 1.04 C ATOM 61 CG LYS A 5 4.649 -8.478 1.251 1.00 1.97 C ATOM 62 CD LYS A 5 4.095 -9.496 0.251 1.00 2.91 C ATOM 63 CE LYS A 5 4.774 -10.857 0.422 1.00 2.98 C ATOM 64 NZ LYS A 5 4.512 -11.717 -0.753 1.00 4.22 N ATOM 0 H LYS A 5 3.891 -5.384 3.802 1.00 1.04 H new ATOM 0 HA LYS A 5 5.001 -6.122 1.940 1.00 1.01 H new ATOM 0 HB2 LYS A 5 3.305 -7.949 2.853 1.00 1.04 H new ATOM 0 HB3 LYS A 5 2.616 -7.756 1.254 1.00 1.04 H new ATOM 0 HG2 LYS A 5 5.380 -7.838 0.757 1.00 1.97 H new ATOM 0 HG3 LYS A 5 5.172 -8.998 2.054 1.00 1.97 H new ATOM 0 HD2 LYS A 5 3.019 -9.602 0.392 1.00 2.91 H new ATOM 0 HD3 LYS A 5 4.249 -9.134 -0.765 1.00 2.91 H new ATOM 0 HE2 LYS A 5 5.848 -10.721 0.548 1.00 2.98 H new ATOM 0 HE3 LYS A 5 4.406 -11.343 1.325 1.00 2.98 H new ATOM 0 HZ1 LYS A 5 4.980 -12.637 -0.621 1.00 4.22 H new ATOM 0 HZ2 LYS A 5 3.487 -11.861 -0.856 1.00 4.22 H new ATOM 0 HZ3 LYS A 5 4.885 -11.259 -1.609 1.00 4.22 H new ATOM 78 N ILE A 6 3.738 -6.100 -0.555 1.00 1.12 N ATOM 79 CA ILE A 6 3.441 -5.525 -1.856 1.00 1.17 C ATOM 80 C ILE A 6 2.293 -6.303 -2.502 1.00 1.00 C ATOM 81 O ILE A 6 2.508 -7.069 -3.440 1.00 1.49 O ATOM 82 CB ILE A 6 4.704 -5.466 -2.716 1.00 1.52 C ATOM 83 CG1 ILE A 6 5.785 -4.614 -2.046 1.00 1.70 C ATOM 84 CG2 ILE A 6 4.383 -4.975 -4.130 1.00 1.99 C ATOM 85 CD1 ILE A 6 6.537 -5.418 -0.985 1.00 1.88 C ATOM 0 H ILE A 6 4.086 -7.058 -0.582 1.00 1.12 H new ATOM 0 HA ILE A 6 3.107 -4.493 -1.749 1.00 1.17 H new ATOM 0 HB ILE A 6 5.101 -6.477 -2.808 1.00 1.52 H new ATOM 0 HG12 ILE A 6 6.486 -4.252 -2.798 1.00 1.70 H new ATOM 0 HG13 ILE A 6 5.329 -3.737 -1.587 1.00 1.70 H new ATOM 0 HG21 ILE A 6 5.299 -4.942 -4.720 1.00 1.99 H new ATOM 0 HG22 ILE A 6 3.673 -5.656 -4.599 1.00 1.99 H new ATOM 0 HG23 ILE A 6 3.949 -3.977 -4.079 1.00 1.99 H new ATOM 0 HD11 ILE A 6 7.299 -4.789 -0.525 1.00 1.88 H new ATOM 0 HD12 ILE A 6 5.837 -5.757 -0.222 1.00 1.88 H new ATOM 0 HD13 ILE A 6 7.012 -6.281 -1.451 1.00 1.88 H new ATOM 97 N TYR A 7 1.098 -6.078 -1.975 1.00 0.70 N ATOM 98 CA TYR A 7 -0.084 -6.748 -2.489 1.00 0.54 C ATOM 99 C TYR A 7 -0.952 -5.784 -3.299 1.00 0.45 C ATOM 100 O TYR A 7 -0.799 -4.567 -3.196 1.00 0.50 O ATOM 101 CB TYR A 7 -0.870 -7.216 -1.263 1.00 0.55 C ATOM 102 CG TYR A 7 -0.329 -8.499 -0.629 1.00 0.77 C ATOM 103 CD1 TYR A 7 -0.354 -9.683 -1.339 1.00 2.12 C ATOM 104 CD2 TYR A 7 0.183 -8.474 0.652 1.00 1.80 C ATOM 105 CE1 TYR A 7 0.154 -10.891 -0.743 1.00 2.38 C ATOM 106 CE2 TYR A 7 0.691 -9.683 1.248 1.00 1.88 C ATOM 107 CZ TYR A 7 0.652 -10.831 0.521 1.00 1.42 C ATOM 108 OH TYR A 7 1.132 -11.971 1.085 1.00 1.77 O ATOM 0 H TYR A 7 0.923 -5.441 -1.198 1.00 0.70 H new ATOM 0 HA TYR A 7 0.197 -7.572 -3.145 1.00 0.54 H new ATOM 0 HB2 TYR A 7 -0.863 -6.423 -0.515 1.00 0.55 H new ATOM 0 HB3 TYR A 7 -1.910 -7.375 -1.550 1.00 0.55 H new ATOM 0 HD1 TYR A 7 -0.755 -9.703 -2.342 1.00 2.12 H new ATOM 0 HD2 TYR A 7 0.203 -7.548 1.208 1.00 1.80 H new ATOM 0 HE1 TYR A 7 0.140 -11.824 -1.287 1.00 2.38 H new ATOM 0 HE2 TYR A 7 1.094 -9.678 2.250 1.00 1.88 H new ATOM 0 HH TYR A 7 1.486 -12.558 0.385 1.00 1.77 H new ATOM 118 N ASP A 8 -1.845 -6.362 -4.088 1.00 0.45 N ATOM 119 CA ASP A 8 -2.738 -5.569 -4.916 1.00 0.46 C ATOM 120 C ASP A 8 -3.990 -5.212 -4.111 1.00 0.57 C ATOM 121 O ASP A 8 -5.105 -5.287 -4.625 1.00 0.71 O ATOM 122 CB ASP A 8 -3.180 -6.351 -6.155 1.00 0.56 C ATOM 123 CG ASP A 8 -3.869 -7.685 -5.866 1.00 0.80 C ATOM 124 OD1 ASP A 8 -3.133 -8.655 -5.584 1.00 1.62 O ATOM 125 OD2 ASP A 8 -5.118 -7.706 -5.935 1.00 2.07 O ATOM 0 H ASP A 8 -1.970 -7.371 -4.172 1.00 0.45 H new ATOM 0 HA ASP A 8 -2.202 -4.672 -5.227 1.00 0.46 H new ATOM 0 HB2 ASP A 8 -3.859 -5.727 -6.737 1.00 0.56 H new ATOM 0 HB3 ASP A 8 -2.306 -6.538 -6.779 1.00 0.56 H new ATOM 130 N THR A 9 -3.763 -4.831 -2.863 1.00 0.61 N ATOM 131 CA THR A 9 -4.859 -4.463 -1.982 1.00 0.75 C ATOM 132 C THR A 9 -5.221 -2.988 -2.171 1.00 0.69 C ATOM 133 O THR A 9 -4.607 -2.112 -1.563 1.00 0.76 O ATOM 134 CB THR A 9 -4.450 -4.810 -0.549 1.00 0.92 C ATOM 135 OG1 THR A 9 -5.580 -4.434 0.235 1.00 0.99 O ATOM 136 CG2 THR A 9 -3.322 -3.916 -0.028 1.00 1.02 C ATOM 0 H THR A 9 -2.837 -4.769 -2.441 1.00 0.61 H new ATOM 0 HA THR A 9 -5.764 -5.021 -2.221 1.00 0.75 H new ATOM 0 HB THR A 9 -4.137 -5.853 -0.504 1.00 0.92 H new ATOM 0 HG1 THR A 9 -5.716 -3.466 0.170 1.00 0.99 H new ATOM 0 HG21 THR A 9 -3.071 -4.205 0.993 1.00 1.02 H new ATOM 0 HG22 THR A 9 -2.444 -4.030 -0.664 1.00 1.02 H new ATOM 0 HG23 THR A 9 -3.647 -2.876 -0.041 1.00 1.02 H new ATOM 144 N CYS A 10 -6.216 -2.760 -3.015 1.00 0.64 N ATOM 145 CA CYS A 10 -6.668 -1.406 -3.291 1.00 0.61 C ATOM 146 C CYS A 10 -8.052 -1.485 -3.937 1.00 0.66 C ATOM 147 O CYS A 10 -8.201 -2.022 -5.033 1.00 1.01 O ATOM 148 CB CYS A 10 -5.671 -0.645 -4.168 1.00 0.52 C ATOM 149 SG CYS A 10 -5.768 1.176 -4.035 1.00 0.59 S ATOM 0 H CYS A 10 -6.722 -3.489 -3.517 1.00 0.64 H new ATOM 0 HA CYS A 10 -6.734 -0.844 -2.359 1.00 0.61 H new ATOM 0 HB2 CYS A 10 -4.662 -0.961 -3.905 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -5.833 -0.929 -5.208 1.00 0.52 H new ATOM 154 N ILE A 11 -9.032 -0.940 -3.230 1.00 0.53 N ATOM 155 CA ILE A 11 -10.400 -0.941 -3.720 1.00 0.60 C ATOM 156 C ILE A 11 -10.738 0.443 -4.279 1.00 0.67 C ATOM 157 O ILE A 11 -11.677 0.588 -5.060 1.00 0.88 O ATOM 158 CB ILE A 11 -11.360 -1.416 -2.628 1.00 0.64 C ATOM 159 CG1 ILE A 11 -11.767 -0.257 -1.715 1.00 0.77 C ATOM 160 CG2 ILE A 11 -10.762 -2.583 -1.840 1.00 0.77 C ATOM 161 CD1 ILE A 11 -10.584 0.213 -0.865 1.00 1.75 C ATOM 0 H ILE A 11 -8.905 -0.495 -2.321 1.00 0.53 H new ATOM 0 HA ILE A 11 -10.511 -1.651 -4.539 1.00 0.60 H new ATOM 0 HB ILE A 11 -12.267 -1.784 -3.107 1.00 0.64 H new ATOM 0 HG12 ILE A 11 -12.139 0.572 -2.317 1.00 0.77 H new ATOM 0 HG13 ILE A 11 -12.584 -0.571 -1.066 1.00 0.77 H new ATOM 0 HG21 ILE A 11 -11.465 -2.901 -1.070 1.00 0.77 H new ATOM 0 HG22 ILE A 11 -10.564 -3.415 -2.516 1.00 0.77 H new ATOM 0 HG23 ILE A 11 -9.830 -2.266 -1.371 1.00 0.77 H new ATOM 0 HD11 ILE A 11 -10.900 1.037 -0.225 1.00 1.75 H new ATOM 0 HD12 ILE A 11 -10.230 -0.612 -0.246 1.00 1.75 H new ATOM 0 HD13 ILE A 11 -9.778 0.549 -1.517 1.00 1.75 H new ATOM 173 N GLY A 12 -9.954 1.423 -3.856 1.00 0.65 N ATOM 174 CA GLY A 12 -10.159 2.790 -4.303 1.00 0.80 C ATOM 175 C GLY A 12 -10.518 3.704 -3.130 1.00 0.90 C ATOM 176 O GLY A 12 -11.512 4.427 -3.183 1.00 1.32 O ATOM 0 H GLY A 12 -9.176 1.298 -3.209 1.00 0.65 H new ATOM 0 HA2 GLY A 12 -9.255 3.156 -4.790 1.00 0.80 H new ATOM 0 HA3 GLY A 12 -10.955 2.817 -5.047 1.00 0.80 H new ATOM 180 N CYS A 13 -9.689 3.642 -2.099 1.00 0.78 N ATOM 181 CA CYS A 13 -9.907 4.455 -0.914 1.00 0.86 C ATOM 182 C CYS A 13 -8.742 5.437 -0.784 1.00 1.04 C ATOM 183 O CYS A 13 -7.759 5.342 -1.520 1.00 1.30 O ATOM 184 CB CYS A 13 -10.069 3.594 0.341 1.00 0.77 C ATOM 185 SG CYS A 13 -8.606 3.552 1.438 1.00 0.66 S ATOM 0 H CYS A 13 -8.865 3.042 -2.059 1.00 0.78 H new ATOM 0 HA CYS A 13 -10.839 5.010 -1.018 1.00 0.86 H new ATOM 0 HB2 CYS A 13 -10.922 3.964 0.910 1.00 0.77 H new ATOM 0 HB3 CYS A 13 -10.307 2.575 0.037 1.00 0.77 H new ATOM 190 N THR A 14 -8.887 6.358 0.156 1.00 1.17 N ATOM 191 CA THR A 14 -7.859 7.358 0.392 1.00 1.39 C ATOM 192 C THR A 14 -7.186 7.121 1.745 1.00 1.16 C ATOM 193 O THR A 14 -7.383 7.891 2.684 1.00 1.80 O ATOM 194 CB THR A 14 -8.505 8.739 0.267 1.00 1.94 C ATOM 195 OG1 THR A 14 -9.185 8.917 1.507 1.00 2.84 O ATOM 196 CG2 THR A 14 -9.621 8.772 -0.779 1.00 2.50 C ATOM 0 H THR A 14 -9.702 6.433 0.765 1.00 1.17 H new ATOM 0 HA THR A 14 -7.062 7.289 -0.348 1.00 1.39 H new ATOM 0 HB THR A 14 -7.743 9.474 0.007 1.00 1.94 H new ATOM 0 HG1 THR A 14 -8.534 9.118 2.211 1.00 2.84 H new ATOM 0 HG21 THR A 14 -10.045 9.775 -0.827 1.00 2.50 H new ATOM 0 HG22 THR A 14 -9.214 8.503 -1.754 1.00 2.50 H new ATOM 0 HG23 THR A 14 -10.400 8.062 -0.502 1.00 2.50 H new ATOM 204 N GLN A 15 -6.403 6.053 1.802 1.00 0.67 N ATOM 205 CA GLN A 15 -5.700 5.706 3.025 1.00 0.65 C ATOM 206 C GLN A 15 -4.512 4.793 2.713 1.00 0.78 C ATOM 207 O GLN A 15 -4.572 3.985 1.787 1.00 2.06 O ATOM 208 CB GLN A 15 -6.644 5.050 4.034 1.00 0.75 C ATOM 209 CG GLN A 15 -6.416 3.539 4.096 1.00 0.74 C ATOM 210 CD GLN A 15 -7.650 2.819 4.646 1.00 0.77 C ATOM 211 OE1 GLN A 15 -8.738 3.367 4.718 1.00 0.93 O ATOM 212 NE2 GLN A 15 -7.420 1.567 5.028 1.00 0.84 N ATOM 0 H GLN A 15 -6.240 5.417 1.021 1.00 0.67 H new ATOM 0 HA GLN A 15 -5.321 6.623 3.475 1.00 0.65 H new ATOM 0 HB2 GLN A 15 -6.487 5.486 5.021 1.00 0.75 H new ATOM 0 HB3 GLN A 15 -7.678 5.254 3.756 1.00 0.75 H new ATOM 0 HG2 GLN A 15 -6.184 3.162 3.100 1.00 0.74 H new ATOM 0 HG3 GLN A 15 -5.554 3.324 4.727 1.00 0.74 H new ATOM 0 HE21 GLN A 15 -6.484 1.171 4.940 1.00 0.84 H new ATOM 0 HE22 GLN A 15 -8.179 1.002 5.409 1.00 0.84 H new ATOM 221 N CYS A 16 -3.459 4.954 3.502 1.00 0.89 N ATOM 222 CA CYS A 16 -2.260 4.155 3.322 1.00 0.63 C ATOM 223 C CYS A 16 -1.383 4.836 2.269 1.00 0.58 C ATOM 224 O CYS A 16 -0.188 5.034 2.486 1.00 0.87 O ATOM 225 CB CYS A 16 -2.594 2.712 2.938 1.00 0.52 C ATOM 226 SG CYS A 16 -2.355 2.313 1.168 1.00 0.55 S ATOM 0 H CYS A 16 -3.412 5.627 4.267 1.00 0.89 H new ATOM 0 HA CYS A 16 -1.716 4.095 4.264 1.00 0.63 H new ATOM 0 HB2 CYS A 16 -1.976 2.040 3.534 1.00 0.52 H new ATOM 0 HB3 CYS A 16 -3.632 2.511 3.204 1.00 0.52 H new ATOM 231 N VAL A 17 -2.009 5.176 1.152 1.00 0.68 N ATOM 232 CA VAL A 17 -1.301 5.830 0.066 1.00 0.81 C ATOM 233 C VAL A 17 -1.124 7.313 0.399 1.00 0.93 C ATOM 234 O VAL A 17 -0.304 7.997 -0.211 1.00 1.22 O ATOM 235 CB VAL A 17 -2.038 5.598 -1.255 1.00 0.84 C ATOM 236 CG1 VAL A 17 -1.140 5.927 -2.449 1.00 1.13 C ATOM 237 CG2 VAL A 17 -2.567 4.165 -1.343 1.00 1.06 C ATOM 0 H VAL A 17 -3.000 5.010 0.976 1.00 0.68 H new ATOM 0 HA VAL A 17 -0.306 5.402 -0.053 1.00 0.81 H new ATOM 0 HB VAL A 17 -2.894 6.273 -1.285 1.00 0.84 H new ATOM 0 HG11 VAL A 17 -1.688 5.754 -3.375 1.00 1.13 H new ATOM 0 HG12 VAL A 17 -0.835 6.972 -2.398 1.00 1.13 H new ATOM 0 HG13 VAL A 17 -0.256 5.290 -2.426 1.00 1.13 H new ATOM 0 HG21 VAL A 17 -3.087 4.027 -2.291 1.00 1.06 H new ATOM 0 HG22 VAL A 17 -1.734 3.465 -1.280 1.00 1.06 H new ATOM 0 HG23 VAL A 17 -3.258 3.981 -0.520 1.00 1.06 H new ATOM 247 N ARG A 18 -1.906 7.767 1.367 1.00 1.00 N ATOM 248 CA ARG A 18 -1.846 9.156 1.790 1.00 1.15 C ATOM 249 C ARG A 18 -1.197 9.264 3.171 1.00 1.05 C ATOM 250 O ARG A 18 -0.284 10.063 3.371 1.00 1.02 O ATOM 251 CB ARG A 18 -3.243 9.778 1.840 1.00 1.46 C ATOM 252 CG ARG A 18 -3.416 10.827 0.741 1.00 1.70 C ATOM 253 CD ARG A 18 -3.758 10.170 -0.597 1.00 1.70 C ATOM 254 NE ARG A 18 -2.776 10.574 -1.627 1.00 1.95 N ATOM 255 CZ ARG A 18 -2.738 11.787 -2.195 1.00 2.00 C ATOM 256 NH1 ARG A 18 -3.629 12.722 -1.837 1.00 2.81 N ATOM 257 NH2 ARG A 18 -1.810 12.065 -3.120 1.00 2.24 N ATOM 0 H ARG A 18 -2.585 7.197 1.871 1.00 1.00 H new ATOM 0 HA ARG A 18 -1.245 9.698 1.060 1.00 1.15 H new ATOM 0 HB2 ARG A 18 -3.996 8.999 1.725 1.00 1.46 H new ATOM 0 HB3 ARG A 18 -3.406 10.237 2.815 1.00 1.46 H new ATOM 0 HG2 ARG A 18 -4.206 11.524 1.020 1.00 1.70 H new ATOM 0 HG3 ARG A 18 -2.499 11.408 0.641 1.00 1.70 H new ATOM 0 HD2 ARG A 18 -3.758 9.085 -0.489 1.00 1.70 H new ATOM 0 HD3 ARG A 18 -4.762 10.460 -0.907 1.00 1.70 H new ATOM 0 HE ARG A 18 -2.084 9.886 -1.924 1.00 1.95 H new ATOM 0 HH11 ARG A 18 -4.336 12.510 -1.133 1.00 2.81 H new ATOM 0 HH12 ARG A 18 -3.601 13.646 -2.269 1.00 2.81 H new ATOM 0 HH21 ARG A 18 -1.132 11.353 -3.392 1.00 2.24 H new ATOM 0 HH22 ARG A 18 -1.781 12.988 -3.552 1.00 2.24 H new ATOM 271 N ALA A 19 -1.695 8.447 4.088 1.00 1.08 N ATOM 272 CA ALA A 19 -1.175 8.441 5.445 1.00 1.14 C ATOM 273 C ALA A 19 0.353 8.459 5.401 1.00 1.15 C ATOM 274 O ALA A 19 0.982 9.395 5.896 1.00 2.62 O ATOM 275 CB ALA A 19 -1.723 7.225 6.195 1.00 1.20 C ATOM 0 H ALA A 19 -2.452 7.785 3.918 1.00 1.08 H new ATOM 0 HA ALA A 19 -1.499 9.331 5.985 1.00 1.14 H new ATOM 0 HB1 ALA A 19 -1.334 7.220 7.213 1.00 1.20 H new ATOM 0 HB2 ALA A 19 -2.811 7.275 6.223 1.00 1.20 H new ATOM 0 HB3 ALA A 19 -1.415 6.313 5.684 1.00 1.20 H new ATOM 281 N CYS A 20 0.910 7.414 4.805 1.00 1.38 N ATOM 282 CA CYS A 20 2.354 7.298 4.691 1.00 1.13 C ATOM 283 C CYS A 20 2.921 8.680 4.360 1.00 1.29 C ATOM 284 O CYS A 20 2.878 9.115 3.210 1.00 1.43 O ATOM 285 CB CYS A 20 2.756 6.253 3.649 1.00 0.97 C ATOM 286 SG CYS A 20 4.561 6.038 3.435 1.00 0.68 S ATOM 0 H CYS A 20 0.387 6.640 4.396 1.00 1.38 H new ATOM 0 HA CYS A 20 2.770 6.952 5.637 1.00 1.13 H new ATOM 0 HB2 CYS A 20 2.321 5.294 3.930 1.00 0.97 H new ATOM 0 HB3 CYS A 20 2.321 6.531 2.689 1.00 0.97 H new ATOM 291 N PRO A 21 3.455 9.350 5.417 1.00 1.38 N ATOM 292 CA PRO A 21 4.031 10.673 5.251 1.00 1.60 C ATOM 293 C PRO A 21 5.396 10.595 4.566 1.00 1.41 C ATOM 294 O PRO A 21 5.773 11.497 3.820 1.00 1.60 O ATOM 295 CB PRO A 21 4.102 11.251 6.655 1.00 1.87 C ATOM 296 CG PRO A 21 3.999 10.064 7.599 1.00 1.74 C ATOM 297 CD PRO A 21 3.524 8.867 6.793 1.00 1.41 C ATOM 0 HA PRO A 21 3.434 11.313 4.602 1.00 1.60 H new ATOM 0 HB2 PRO A 21 5.036 11.792 6.808 1.00 1.87 H new ATOM 0 HB3 PRO A 21 3.291 11.959 6.828 1.00 1.87 H new ATOM 0 HG2 PRO A 21 4.966 9.856 8.057 1.00 1.74 H new ATOM 0 HG3 PRO A 21 3.302 10.280 8.409 1.00 1.74 H new ATOM 0 HD2 PRO A 21 4.215 8.029 6.884 1.00 1.41 H new ATOM 0 HD3 PRO A 21 2.551 8.517 7.139 1.00 1.41 H new ATOM 305 N LEU A 22 6.101 9.508 4.845 1.00 1.24 N ATOM 306 CA LEU A 22 7.417 9.300 4.265 1.00 1.17 C ATOM 307 C LEU A 22 7.280 9.119 2.751 1.00 1.07 C ATOM 308 O LEU A 22 8.243 9.311 2.011 1.00 1.48 O ATOM 309 CB LEU A 22 8.132 8.140 4.961 1.00 1.19 C ATOM 310 CG LEU A 22 9.237 8.528 5.946 1.00 0.96 C ATOM 311 CD1 LEU A 22 8.859 8.135 7.376 1.00 1.58 C ATOM 312 CD2 LEU A 22 10.581 7.932 5.524 1.00 1.26 C ATOM 0 H LEU A 22 5.785 8.762 5.465 1.00 1.24 H new ATOM 0 HA LEU A 22 8.047 10.175 4.426 1.00 1.17 H new ATOM 0 HB2 LEU A 22 7.388 7.548 5.495 1.00 1.19 H new ATOM 0 HB3 LEU A 22 8.564 7.494 4.197 1.00 1.19 H new ATOM 0 HG LEU A 22 9.346 9.612 5.928 1.00 0.96 H new ATOM 0 HD11 LEU A 22 9.661 8.422 8.056 1.00 1.58 H new ATOM 0 HD12 LEU A 22 7.940 8.646 7.663 1.00 1.58 H new ATOM 0 HD13 LEU A 22 8.706 7.057 7.429 1.00 1.58 H new ATOM 0 HD21 LEU A 22 11.349 8.223 6.241 1.00 1.26 H new ATOM 0 HD22 LEU A 22 10.504 6.845 5.496 1.00 1.26 H new ATOM 0 HD23 LEU A 22 10.849 8.303 4.535 1.00 1.26 H new ATOM 324 N ASP A 23 6.076 8.753 2.338 1.00 1.37 N ATOM 325 CA ASP A 23 5.801 8.543 0.927 1.00 1.34 C ATOM 326 C ASP A 23 6.552 7.301 0.444 1.00 1.09 C ATOM 327 O ASP A 23 7.301 7.363 -0.530 1.00 1.49 O ATOM 328 CB ASP A 23 6.273 9.735 0.091 1.00 1.77 C ATOM 329 CG ASP A 23 5.829 11.105 0.610 1.00 2.77 C ATOM 330 OD1 ASP A 23 4.614 11.381 0.516 1.00 3.81 O ATOM 331 OD2 ASP A 23 6.715 11.844 1.091 1.00 3.43 O ATOM 0 H ASP A 23 5.280 8.596 2.956 1.00 1.37 H new ATOM 0 HA ASP A 23 4.724 8.422 0.808 1.00 1.34 H new ATOM 0 HB2 ASP A 23 7.362 9.717 0.042 1.00 1.77 H new ATOM 0 HB3 ASP A 23 5.906 9.613 -0.928 1.00 1.77 H new ATOM 336 N VAL A 24 6.326 6.201 1.147 1.00 0.76 N ATOM 337 CA VAL A 24 6.972 4.946 0.802 1.00 0.98 C ATOM 338 C VAL A 24 6.158 4.239 -0.281 1.00 1.16 C ATOM 339 O VAL A 24 6.555 4.215 -1.446 1.00 1.92 O ATOM 340 CB VAL A 24 7.163 4.093 2.059 1.00 0.99 C ATOM 341 CG1 VAL A 24 8.046 2.878 1.767 1.00 1.93 C ATOM 342 CG2 VAL A 24 7.739 4.927 3.205 1.00 1.95 C ATOM 0 H VAL A 24 5.704 6.153 1.954 1.00 0.76 H new ATOM 0 HA VAL A 24 7.966 5.128 0.394 1.00 0.98 H new ATOM 0 HB VAL A 24 6.184 3.729 2.369 1.00 0.99 H new ATOM 0 HG11 VAL A 24 8.166 2.289 2.676 1.00 1.93 H new ATOM 0 HG12 VAL A 24 7.578 2.265 0.996 1.00 1.93 H new ATOM 0 HG13 VAL A 24 9.023 3.213 1.420 1.00 1.93 H new ATOM 0 HG21 VAL A 24 7.865 4.297 4.086 1.00 1.95 H new ATOM 0 HG22 VAL A 24 8.706 5.334 2.909 1.00 1.95 H new ATOM 0 HG23 VAL A 24 7.057 5.745 3.438 1.00 1.95 H new ATOM 352 N LEU A 25 5.032 3.681 0.139 1.00 1.05 N ATOM 353 CA LEU A 25 4.157 2.975 -0.783 1.00 1.35 C ATOM 354 C LEU A 25 3.644 3.953 -1.842 1.00 1.05 C ATOM 355 O LEU A 25 3.027 4.964 -1.512 1.00 1.14 O ATOM 356 CB LEU A 25 3.043 2.255 -0.020 1.00 1.89 C ATOM 357 CG LEU A 25 2.290 3.093 1.016 1.00 0.92 C ATOM 358 CD1 LEU A 25 0.799 2.751 1.017 1.00 2.63 C ATOM 359 CD2 LEU A 25 2.914 2.939 2.404 1.00 2.41 C ATOM 0 H LEU A 25 4.705 3.703 1.105 1.00 1.05 H new ATOM 0 HA LEU A 25 4.707 2.195 -1.309 1.00 1.35 H new ATOM 0 HB2 LEU A 25 2.322 1.874 -0.743 1.00 1.89 H new ATOM 0 HB3 LEU A 25 3.475 1.391 0.485 1.00 1.89 H new ATOM 0 HG LEU A 25 2.380 4.143 0.738 1.00 0.92 H new ATOM 0 HD11 LEU A 25 0.287 3.360 1.762 1.00 2.63 H new ATOM 0 HD12 LEU A 25 0.379 2.953 0.032 1.00 2.63 H new ATOM 0 HD13 LEU A 25 0.668 1.696 1.258 1.00 2.63 H new ATOM 0 HD21 LEU A 25 2.360 3.545 3.121 1.00 2.41 H new ATOM 0 HD22 LEU A 25 2.875 1.892 2.706 1.00 2.41 H new ATOM 0 HD23 LEU A 25 3.952 3.270 2.375 1.00 2.41 H new ATOM 371 N GLU A 26 3.916 3.616 -3.094 1.00 0.81 N ATOM 372 CA GLU A 26 3.490 4.451 -4.204 1.00 0.56 C ATOM 373 C GLU A 26 2.665 3.632 -5.199 1.00 0.48 C ATOM 374 O GLU A 26 2.263 2.508 -4.900 1.00 0.63 O ATOM 375 CB GLU A 26 4.691 5.103 -4.893 1.00 0.58 C ATOM 376 CG GLU A 26 5.540 5.884 -3.889 1.00 0.64 C ATOM 377 CD GLU A 26 5.106 7.349 -3.825 1.00 1.28 C ATOM 378 OE1 GLU A 26 3.931 7.578 -3.465 1.00 2.92 O ATOM 379 OE2 GLU A 26 5.958 8.209 -4.138 1.00 1.83 O ATOM 0 H GLU A 26 4.427 2.775 -3.364 1.00 0.81 H new ATOM 0 HA GLU A 26 2.861 5.250 -3.811 1.00 0.56 H new ATOM 0 HB2 GLU A 26 5.300 4.337 -5.372 1.00 0.58 H new ATOM 0 HB3 GLU A 26 4.344 5.772 -5.680 1.00 0.58 H new ATOM 0 HG2 GLU A 26 5.450 5.431 -2.902 1.00 0.64 H new ATOM 0 HG3 GLU A 26 6.591 5.825 -4.172 1.00 0.64 H new ATOM 386 N MET A 27 2.438 4.226 -6.361 1.00 0.42 N ATOM 387 CA MET A 27 1.669 3.566 -7.401 1.00 0.38 C ATOM 388 C MET A 27 2.531 2.561 -8.167 1.00 0.38 C ATOM 389 O MET A 27 3.641 2.885 -8.589 1.00 0.46 O ATOM 390 CB MET A 27 1.119 4.612 -8.373 1.00 0.47 C ATOM 391 CG MET A 27 2.241 5.499 -8.916 1.00 1.04 C ATOM 392 SD MET A 27 2.007 5.777 -10.664 1.00 1.74 S ATOM 393 CE MET A 27 3.709 5.851 -11.195 1.00 2.97 C ATOM 0 H MET A 27 2.774 5.158 -6.605 1.00 0.42 H new ATOM 0 HA MET A 27 0.847 3.027 -6.931 1.00 0.38 H new ATOM 0 HB2 MET A 27 0.612 4.114 -9.199 1.00 0.47 H new ATOM 0 HB3 MET A 27 0.376 5.228 -7.867 1.00 0.47 H new ATOM 0 HG2 MET A 27 2.252 6.451 -8.386 1.00 1.04 H new ATOM 0 HG3 MET A 27 3.207 5.026 -8.741 1.00 1.04 H new ATOM 0 HE1 MET A 27 3.747 6.021 -12.271 1.00 2.97 H new ATOM 0 HE2 MET A 27 4.216 6.667 -10.680 1.00 2.97 H new ATOM 0 HE3 MET A 27 4.205 4.910 -10.959 1.00 2.97 H new ATOM 403 N VAL A 28 1.990 1.363 -8.324 1.00 0.35 N ATOM 404 CA VAL A 28 2.697 0.308 -9.032 1.00 0.40 C ATOM 405 C VAL A 28 1.814 -0.220 -10.164 1.00 0.39 C ATOM 406 O VAL A 28 0.656 0.173 -10.289 1.00 0.36 O ATOM 407 CB VAL A 28 3.128 -0.784 -8.050 1.00 0.45 C ATOM 408 CG1 VAL A 28 3.481 -0.186 -6.686 1.00 0.49 C ATOM 409 CG2 VAL A 28 2.046 -1.857 -7.915 1.00 0.47 C ATOM 0 H VAL A 28 1.070 1.098 -7.973 1.00 0.35 H new ATOM 0 HA VAL A 28 3.609 0.697 -9.485 1.00 0.40 H new ATOM 0 HB VAL A 28 4.024 -1.260 -8.449 1.00 0.45 H new ATOM 0 HG11 VAL A 28 3.784 -0.983 -6.007 1.00 0.49 H new ATOM 0 HG12 VAL A 28 4.300 0.524 -6.801 1.00 0.49 H new ATOM 0 HG13 VAL A 28 2.611 0.328 -6.278 1.00 0.49 H new ATOM 0 HG21 VAL A 28 2.377 -2.621 -7.212 1.00 0.47 H new ATOM 0 HG22 VAL A 28 1.126 -1.402 -7.549 1.00 0.47 H new ATOM 0 HG23 VAL A 28 1.863 -2.314 -8.888 1.00 0.47 H new ATOM 419 N PRO A 29 2.411 -1.128 -10.982 1.00 0.46 N ATOM 420 CA PRO A 29 1.692 -1.715 -12.101 1.00 0.49 C ATOM 421 C PRO A 29 0.685 -2.761 -11.617 1.00 0.46 C ATOM 422 O PRO A 29 1.069 -3.777 -11.041 1.00 0.47 O ATOM 423 CB PRO A 29 2.769 -2.299 -12.998 1.00 0.60 C ATOM 424 CG PRO A 29 4.010 -2.429 -12.131 1.00 0.62 C ATOM 425 CD PRO A 29 3.781 -1.618 -10.865 1.00 0.53 C ATOM 0 HA PRO A 29 1.092 -0.985 -12.645 1.00 0.49 H new ATOM 0 HB2 PRO A 29 2.465 -3.269 -13.392 1.00 0.60 H new ATOM 0 HB3 PRO A 29 2.957 -1.651 -13.854 1.00 0.60 H new ATOM 0 HG2 PRO A 29 4.197 -3.475 -11.886 1.00 0.62 H new ATOM 0 HG3 PRO A 29 4.888 -2.065 -12.664 1.00 0.62 H new ATOM 0 HD2 PRO A 29 3.907 -2.232 -9.973 1.00 0.53 H new ATOM 0 HD3 PRO A 29 4.491 -0.795 -10.788 1.00 0.53 H new ATOM 433 N TRP A 30 -0.584 -2.474 -11.868 1.00 0.45 N ATOM 434 CA TRP A 30 -1.648 -3.378 -11.465 1.00 0.45 C ATOM 435 C TRP A 30 -2.620 -3.516 -12.639 1.00 0.58 C ATOM 436 O TRP A 30 -2.482 -2.827 -13.648 1.00 1.17 O ATOM 437 CB TRP A 30 -2.326 -2.890 -10.183 1.00 0.37 C ATOM 438 CG TRP A 30 -3.487 -3.772 -9.718 1.00 0.41 C ATOM 439 CD1 TRP A 30 -4.771 -3.426 -9.557 1.00 0.45 C ATOM 440 CD2 TRP A 30 -3.416 -5.168 -9.360 1.00 0.44 C ATOM 441 NE1 TRP A 30 -5.531 -4.493 -9.122 1.00 0.51 N ATOM 442 CE2 TRP A 30 -4.681 -5.586 -8.998 1.00 0.50 C ATOM 443 CE3 TRP A 30 -2.321 -6.048 -9.342 1.00 0.46 C ATOM 444 CZ2 TRP A 30 -4.969 -6.894 -8.593 1.00 0.56 C ATOM 445 CZ3 TRP A 30 -2.625 -7.352 -8.934 1.00 0.52 C ATOM 446 CH2 TRP A 30 -3.892 -7.789 -8.567 1.00 0.57 C ATOM 0 H TRP A 30 -0.899 -1.629 -12.345 1.00 0.45 H new ATOM 0 HA TRP A 30 -1.247 -4.363 -11.226 1.00 0.45 H new ATOM 0 HB2 TRP A 30 -1.582 -2.838 -9.388 1.00 0.37 H new ATOM 0 HB3 TRP A 30 -2.694 -1.877 -10.342 1.00 0.37 H new ATOM 0 HD1 TRP A 30 -5.162 -2.437 -9.744 1.00 0.45 H new ATOM 0 HE1 TRP A 30 -6.532 -4.482 -8.927 1.00 0.51 H new ATOM 0 HE3 TRP A 30 -1.323 -5.742 -9.621 1.00 0.46 H new ATOM 0 HZ2 TRP A 30 -5.968 -7.197 -8.315 1.00 0.56 H new ATOM 0 HZ3 TRP A 30 -1.818 -8.069 -8.902 1.00 0.52 H new ATOM 0 HH2 TRP A 30 -4.046 -8.814 -8.263 1.00 0.57 H new ATOM 457 N ASP A 31 -3.581 -4.412 -12.467 1.00 0.63 N ATOM 458 CA ASP A 31 -4.576 -4.650 -13.500 1.00 0.68 C ATOM 459 C ASP A 31 -5.954 -4.793 -12.851 1.00 0.82 C ATOM 460 O ASP A 31 -6.591 -5.839 -12.964 1.00 1.73 O ATOM 461 CB ASP A 31 -4.277 -5.941 -14.265 1.00 0.66 C ATOM 462 CG ASP A 31 -4.751 -5.954 -15.720 1.00 0.82 C ATOM 463 OD1 ASP A 31 -4.777 -4.857 -16.319 1.00 1.80 O ATOM 464 OD2 ASP A 31 -5.077 -7.061 -16.201 1.00 2.07 O ATOM 0 H ASP A 31 -3.692 -4.982 -11.628 1.00 0.63 H new ATOM 0 HA ASP A 31 -4.553 -3.808 -14.191 1.00 0.68 H new ATOM 0 HB2 ASP A 31 -3.201 -6.115 -14.247 1.00 0.66 H new ATOM 0 HB3 ASP A 31 -4.744 -6.774 -13.739 1.00 0.66 H new ATOM 469 N GLY A 32 -6.373 -3.727 -12.187 1.00 0.65 N ATOM 470 CA GLY A 32 -7.665 -3.721 -11.520 1.00 0.65 C ATOM 471 C GLY A 32 -8.189 -2.293 -11.355 1.00 0.67 C ATOM 472 O GLY A 32 -9.395 -2.059 -11.423 1.00 0.73 O ATOM 0 H GLY A 32 -5.842 -2.861 -12.096 1.00 0.65 H new ATOM 0 HA2 GLY A 32 -8.379 -4.310 -12.096 1.00 0.65 H new ATOM 0 HA3 GLY A 32 -7.576 -4.195 -10.542 1.00 0.65 H new ATOM 476 N CYS A 33 -7.258 -1.375 -11.141 1.00 0.68 N ATOM 477 CA CYS A 33 -7.612 0.024 -10.966 1.00 0.72 C ATOM 478 C CYS A 33 -7.968 0.604 -12.337 1.00 0.70 C ATOM 479 O CYS A 33 -7.697 -0.013 -13.365 1.00 0.68 O ATOM 480 CB CYS A 33 -6.489 0.811 -10.288 1.00 0.77 C ATOM 481 SG CYS A 33 -7.123 1.633 -8.781 1.00 1.10 S ATOM 0 H CYS A 33 -6.259 -1.572 -11.085 1.00 0.68 H new ATOM 0 HA CYS A 33 -8.474 0.104 -10.303 1.00 0.72 H new ATOM 0 HB2 CYS A 33 -5.669 0.141 -10.029 1.00 0.77 H new ATOM 0 HB3 CYS A 33 -6.088 1.555 -10.977 1.00 0.77 H new ATOM 0 HG CYS A 33 -6.161 2.297 -8.211 1.00 1.10 H new ATOM 487 N LYS A 34 -8.571 1.784 -12.305 1.00 0.75 N ATOM 488 CA LYS A 34 -8.967 2.454 -13.532 1.00 0.78 C ATOM 489 C LYS A 34 -7.720 2.766 -14.363 1.00 0.72 C ATOM 490 O LYS A 34 -7.796 2.868 -15.586 1.00 0.76 O ATOM 491 CB LYS A 34 -9.821 3.685 -13.219 1.00 0.87 C ATOM 492 CG LYS A 34 -11.310 3.333 -13.223 1.00 0.95 C ATOM 493 CD LYS A 34 -12.111 4.354 -14.035 1.00 1.82 C ATOM 494 CE LYS A 34 -12.291 3.884 -15.480 1.00 2.45 C ATOM 495 NZ LYS A 34 -13.520 3.070 -15.612 1.00 3.43 N ATOM 0 H LYS A 34 -8.795 2.292 -11.450 1.00 0.75 H new ATOM 0 HA LYS A 34 -9.598 1.802 -14.135 1.00 0.78 H new ATOM 0 HB2 LYS A 34 -9.541 4.088 -12.246 1.00 0.87 H new ATOM 0 HB3 LYS A 34 -9.626 4.465 -13.955 1.00 0.87 H new ATOM 0 HG2 LYS A 34 -11.451 2.337 -13.643 1.00 0.95 H new ATOM 0 HG3 LYS A 34 -11.683 3.303 -12.199 1.00 0.95 H new ATOM 0 HD2 LYS A 34 -13.087 4.506 -13.574 1.00 1.82 H new ATOM 0 HD3 LYS A 34 -11.599 5.316 -14.023 1.00 1.82 H new ATOM 0 HE2 LYS A 34 -12.346 4.746 -16.145 1.00 2.45 H new ATOM 0 HE3 LYS A 34 -11.425 3.298 -15.788 1.00 2.45 H new ATOM 0 HZ1 LYS A 34 -13.626 2.760 -16.599 1.00 3.43 H new ATOM 0 HZ2 LYS A 34 -13.453 2.237 -14.992 1.00 3.43 H new ATOM 0 HZ3 LYS A 34 -14.345 3.640 -15.338 1.00 3.43 H new ATOM 509 N ALA A 35 -6.604 2.909 -13.665 1.00 0.67 N ATOM 510 CA ALA A 35 -5.343 3.208 -14.323 1.00 0.63 C ATOM 511 C ALA A 35 -4.419 1.992 -14.220 1.00 0.59 C ATOM 512 O ALA A 35 -3.203 2.121 -14.352 1.00 0.60 O ATOM 513 CB ALA A 35 -4.727 4.463 -13.702 1.00 0.62 C ATOM 0 H ALA A 35 -6.546 2.823 -12.650 1.00 0.67 H new ATOM 0 HA ALA A 35 -5.502 3.413 -15.382 1.00 0.63 H new ATOM 0 HB1 ALA A 35 -3.781 4.687 -14.196 1.00 0.62 H new ATOM 0 HB2 ALA A 35 -5.410 5.304 -13.827 1.00 0.62 H new ATOM 0 HB3 ALA A 35 -4.551 4.294 -12.640 1.00 0.62 H new ATOM 519 N GLY A 36 -5.031 0.842 -13.985 1.00 0.57 N ATOM 520 CA GLY A 36 -4.279 -0.395 -13.862 1.00 0.56 C ATOM 521 C GLY A 36 -2.996 -0.179 -13.055 1.00 0.49 C ATOM 522 O GLY A 36 -1.909 -0.546 -13.500 1.00 0.53 O ATOM 0 H GLY A 36 -6.040 0.740 -13.876 1.00 0.57 H new ATOM 0 HA2 GLY A 36 -4.895 -1.152 -13.377 1.00 0.56 H new ATOM 0 HA3 GLY A 36 -4.030 -0.774 -14.853 1.00 0.56 H new ATOM 526 N GLN A 37 -3.167 0.415 -11.884 1.00 0.44 N ATOM 527 CA GLN A 37 -2.037 0.685 -11.010 1.00 0.40 C ATOM 528 C GLN A 37 -2.473 0.626 -9.545 1.00 0.36 C ATOM 529 O GLN A 37 -3.344 1.384 -9.123 1.00 0.40 O ATOM 530 CB GLN A 37 -1.400 2.036 -11.339 1.00 0.45 C ATOM 531 CG GLN A 37 -2.445 3.153 -11.329 1.00 0.48 C ATOM 532 CD GLN A 37 -2.190 4.131 -10.180 1.00 0.50 C ATOM 533 OE1 GLN A 37 -1.289 4.952 -10.217 1.00 0.56 O ATOM 534 NE2 GLN A 37 -3.035 3.999 -9.160 1.00 0.49 N ATOM 0 H GLN A 37 -4.070 0.717 -11.519 1.00 0.44 H new ATOM 0 HA GLN A 37 -1.283 -0.085 -11.175 1.00 0.40 H new ATOM 0 HB2 GLN A 37 -0.617 2.259 -10.614 1.00 0.45 H new ATOM 0 HB3 GLN A 37 -0.923 1.988 -12.318 1.00 0.45 H new ATOM 0 HG2 GLN A 37 -2.421 3.687 -12.279 1.00 0.48 H new ATOM 0 HG3 GLN A 37 -3.442 2.723 -11.231 1.00 0.48 H new ATOM 0 HE21 GLN A 37 -3.768 3.290 -9.193 1.00 0.49 H new ATOM 0 HE22 GLN A 37 -2.950 4.607 -8.345 1.00 0.49 H new ATOM 543 N ILE A 38 -1.847 -0.281 -8.810 1.00 0.33 N ATOM 544 CA ILE A 38 -2.160 -0.448 -7.401 1.00 0.34 C ATOM 545 C ILE A 38 -1.097 0.261 -6.559 1.00 0.37 C ATOM 546 O ILE A 38 0.091 0.201 -6.874 1.00 0.42 O ATOM 547 CB ILE A 38 -2.325 -1.931 -7.061 1.00 0.35 C ATOM 548 CG1 ILE A 38 -3.190 -2.115 -5.812 1.00 0.50 C ATOM 549 CG2 ILE A 38 -0.964 -2.617 -6.922 1.00 0.52 C ATOM 550 CD1 ILE A 38 -4.560 -2.690 -6.175 1.00 0.60 C ATOM 0 H ILE A 38 -1.124 -0.908 -9.164 1.00 0.33 H new ATOM 0 HA ILE A 38 -3.117 0.018 -7.166 1.00 0.34 H new ATOM 0 HB ILE A 38 -2.846 -2.414 -7.887 1.00 0.35 H new ATOM 0 HG12 ILE A 38 -2.686 -2.781 -5.111 1.00 0.50 H new ATOM 0 HG13 ILE A 38 -3.316 -1.157 -5.308 1.00 0.50 H new ATOM 0 HG21 ILE A 38 -1.110 -3.670 -6.680 1.00 0.52 H new ATOM 0 HG22 ILE A 38 -0.417 -2.533 -7.861 1.00 0.52 H new ATOM 0 HG23 ILE A 38 -0.395 -2.138 -6.126 1.00 0.52 H new ATOM 0 HD11 ILE A 38 -5.155 -2.811 -5.270 1.00 0.60 H new ATOM 0 HD12 ILE A 38 -5.071 -2.010 -6.857 1.00 0.60 H new ATOM 0 HD13 ILE A 38 -4.432 -3.659 -6.657 1.00 0.60 H new ATOM 562 N ALA A 39 -1.562 0.916 -5.507 1.00 0.43 N ATOM 563 CA ALA A 39 -0.666 1.637 -4.617 1.00 0.51 C ATOM 564 C ALA A 39 -0.028 0.652 -3.636 1.00 0.45 C ATOM 565 O ALA A 39 -0.698 0.140 -2.740 1.00 0.46 O ATOM 566 CB ALA A 39 -1.438 2.750 -3.907 1.00 0.64 C ATOM 0 H ALA A 39 -2.548 0.963 -5.250 1.00 0.43 H new ATOM 0 HA ALA A 39 0.139 2.108 -5.181 1.00 0.51 H new ATOM 0 HB1 ALA A 39 -0.766 3.290 -3.240 1.00 0.64 H new ATOM 0 HB2 ALA A 39 -1.846 3.439 -4.647 1.00 0.64 H new ATOM 0 HB3 ALA A 39 -2.253 2.315 -3.328 1.00 0.64 H new ATOM 572 N SER A 40 1.260 0.415 -3.839 1.00 0.47 N ATOM 573 CA SER A 40 1.996 -0.500 -2.983 1.00 0.48 C ATOM 574 C SER A 40 3.390 0.060 -2.694 1.00 0.47 C ATOM 575 O SER A 40 3.733 1.149 -3.152 1.00 0.57 O ATOM 576 CB SER A 40 2.102 -1.886 -3.621 1.00 0.56 C ATOM 577 OG SER A 40 1.906 -1.842 -5.031 1.00 2.30 O ATOM 0 H SER A 40 1.812 0.841 -4.583 1.00 0.47 H new ATOM 0 HA SER A 40 1.452 -0.603 -2.044 1.00 0.48 H new ATOM 0 HB2 SER A 40 3.082 -2.310 -3.405 1.00 0.56 H new ATOM 0 HB3 SER A 40 1.362 -2.549 -3.173 1.00 0.56 H new ATOM 0 HG SER A 40 1.513 -2.687 -5.333 1.00 2.30 H new ATOM 583 N SER A 41 4.158 -0.710 -1.937 1.00 0.52 N ATOM 584 CA SER A 41 5.507 -0.305 -1.583 1.00 0.63 C ATOM 585 C SER A 41 6.516 -1.326 -2.112 1.00 1.14 C ATOM 586 O SER A 41 6.907 -2.246 -1.396 1.00 1.75 O ATOM 587 CB SER A 41 5.655 -0.147 -0.068 1.00 0.93 C ATOM 588 OG SER A 41 5.863 1.210 0.310 1.00 1.95 O ATOM 0 H SER A 41 3.871 -1.613 -1.559 1.00 0.52 H new ATOM 0 HA SER A 41 5.705 0.663 -2.043 1.00 0.63 H new ATOM 0 HB2 SER A 41 4.760 -0.527 0.425 1.00 0.93 H new ATOM 0 HB3 SER A 41 6.492 -0.752 0.279 1.00 0.93 H new ATOM 0 HG SER A 41 5.744 1.302 1.278 1.00 1.95 H new ATOM 594 N PRO A 42 6.920 -1.124 -3.395 1.00 1.29 N ATOM 595 CA PRO A 42 7.876 -2.015 -4.029 1.00 1.82 C ATOM 596 C PRO A 42 9.292 -1.761 -3.507 1.00 1.49 C ATOM 597 O PRO A 42 9.914 -2.652 -2.931 1.00 2.07 O ATOM 598 CB PRO A 42 7.735 -1.749 -5.518 1.00 2.34 C ATOM 599 CG PRO A 42 7.048 -0.400 -5.638 1.00 2.24 C ATOM 600 CD PRO A 42 6.478 -0.044 -4.273 1.00 1.55 C ATOM 0 HA PRO A 42 7.684 -3.065 -3.806 1.00 1.82 H new ATOM 0 HB2 PRO A 42 8.710 -1.736 -6.006 1.00 2.34 H new ATOM 0 HB3 PRO A 42 7.148 -2.530 -6.000 1.00 2.34 H new ATOM 0 HG2 PRO A 42 7.756 0.361 -5.966 1.00 2.24 H new ATOM 0 HG3 PRO A 42 6.255 -0.441 -6.384 1.00 2.24 H new ATOM 0 HD2 PRO A 42 6.847 0.922 -3.929 1.00 1.55 H new ATOM 0 HD3 PRO A 42 5.390 0.022 -4.303 1.00 1.55 H new ATOM 608 N ARG A 43 9.759 -0.541 -3.727 1.00 0.98 N ATOM 609 CA ARG A 43 11.090 -0.159 -3.287 1.00 1.06 C ATOM 610 C ARG A 43 11.019 0.533 -1.923 1.00 1.05 C ATOM 611 O ARG A 43 11.067 1.760 -1.843 1.00 2.06 O ATOM 612 CB ARG A 43 11.755 0.781 -4.294 1.00 1.34 C ATOM 613 CG ARG A 43 11.645 0.227 -5.716 1.00 1.44 C ATOM 614 CD ARG A 43 12.646 -0.908 -5.941 1.00 1.98 C ATOM 615 NE ARG A 43 11.947 -2.213 -5.906 1.00 2.60 N ATOM 616 CZ ARG A 43 11.347 -2.772 -6.965 1.00 3.10 C ATOM 617 NH1 ARG A 43 11.357 -2.145 -8.149 1.00 3.46 N ATOM 618 NH2 ARG A 43 10.739 -3.960 -6.840 1.00 3.88 N ATOM 0 H ARG A 43 9.240 0.196 -4.204 1.00 0.98 H new ATOM 0 HA ARG A 43 11.687 -1.068 -3.207 1.00 1.06 H new ATOM 0 HB2 ARG A 43 11.285 1.763 -4.245 1.00 1.34 H new ATOM 0 HB3 ARG A 43 12.805 0.916 -4.033 1.00 1.34 H new ATOM 0 HG2 ARG A 43 10.632 -0.136 -5.891 1.00 1.44 H new ATOM 0 HG3 ARG A 43 11.827 1.025 -6.436 1.00 1.44 H new ATOM 0 HD2 ARG A 43 13.145 -0.779 -6.901 1.00 1.98 H new ATOM 0 HD3 ARG A 43 13.419 -0.880 -5.173 1.00 1.98 H new ATOM 0 HE ARG A 43 11.921 -2.718 -5.020 1.00 2.60 H new ATOM 0 HH11 ARG A 43 11.822 -1.242 -8.244 1.00 3.46 H new ATOM 0 HH12 ARG A 43 10.900 -2.571 -8.955 1.00 3.46 H new ATOM 0 HH21 ARG A 43 10.733 -4.438 -5.939 1.00 3.88 H new ATOM 0 HH22 ARG A 43 10.282 -4.386 -7.646 1.00 3.88 H new ATOM 632 N THR A 44 10.906 -0.283 -0.886 1.00 0.87 N ATOM 633 CA THR A 44 10.829 0.235 0.469 1.00 0.71 C ATOM 634 C THR A 44 12.232 0.449 1.039 1.00 0.90 C ATOM 635 O THR A 44 12.458 0.253 2.232 1.00 0.99 O ATOM 636 CB THR A 44 9.978 -0.731 1.296 1.00 0.89 C ATOM 637 OG1 THR A 44 8.733 -0.777 0.605 1.00 0.90 O ATOM 638 CG2 THR A 44 9.619 -0.164 2.672 1.00 1.10 C ATOM 0 H THR A 44 10.866 -1.300 -0.957 1.00 0.87 H new ATOM 0 HA THR A 44 10.351 1.214 0.492 1.00 0.71 H new ATOM 0 HB THR A 44 10.514 -1.672 1.419 1.00 0.89 H new ATOM 0 HG1 THR A 44 8.396 -1.697 0.599 1.00 0.90 H new ATOM 0 HG21 THR A 44 9.015 -0.889 3.218 1.00 1.10 H new ATOM 0 HG22 THR A 44 10.532 0.041 3.231 1.00 1.10 H new ATOM 0 HG23 THR A 44 9.054 0.760 2.549 1.00 1.10 H new ATOM 646 N GLU A 45 13.139 0.850 0.160 1.00 1.08 N ATOM 647 CA GLU A 45 14.513 1.093 0.561 1.00 1.37 C ATOM 648 C GLU A 45 14.572 2.208 1.606 1.00 1.27 C ATOM 649 O GLU A 45 15.537 2.305 2.363 1.00 1.39 O ATOM 650 CB GLU A 45 15.387 1.429 -0.650 1.00 1.71 C ATOM 651 CG GLU A 45 15.066 2.826 -1.186 1.00 1.83 C ATOM 652 CD GLU A 45 16.133 3.291 -2.180 1.00 2.30 C ATOM 653 OE1 GLU A 45 16.520 2.457 -3.027 1.00 3.19 O ATOM 654 OE2 GLU A 45 16.535 4.469 -2.070 1.00 2.57 O ATOM 0 H GLU A 45 12.948 1.013 -0.829 1.00 1.08 H new ATOM 0 HA GLU A 45 14.906 0.181 1.009 1.00 1.37 H new ATOM 0 HB2 GLU A 45 16.439 1.376 -0.370 1.00 1.71 H new ATOM 0 HB3 GLU A 45 15.228 0.689 -1.434 1.00 1.71 H new ATOM 0 HG2 GLU A 45 14.090 2.818 -1.672 1.00 1.83 H new ATOM 0 HG3 GLU A 45 15.003 3.532 -0.358 1.00 1.83 H new ATOM 661 N ASP A 46 13.528 3.024 1.615 1.00 1.14 N ATOM 662 CA ASP A 46 13.448 4.129 2.554 1.00 1.16 C ATOM 663 C ASP A 46 12.146 4.023 3.351 1.00 0.89 C ATOM 664 O ASP A 46 11.060 4.023 2.773 1.00 1.60 O ATOM 665 CB ASP A 46 13.449 5.474 1.825 1.00 1.62 C ATOM 666 CG ASP A 46 14.816 5.930 1.311 1.00 2.32 C ATOM 667 OD1 ASP A 46 15.822 5.402 1.831 1.00 3.33 O ATOM 668 OD2 ASP A 46 14.823 6.796 0.410 1.00 2.72 O ATOM 0 H ASP A 46 12.730 2.941 0.986 1.00 1.14 H new ATOM 0 HA ASP A 46 14.316 4.075 3.211 1.00 1.16 H new ATOM 0 HB2 ASP A 46 12.762 5.413 0.981 1.00 1.62 H new ATOM 0 HB3 ASP A 46 13.059 6.236 2.499 1.00 1.62 H new ATOM 673 N CYS A 47 12.298 3.936 4.664 1.00 1.08 N ATOM 674 CA CYS A 47 11.147 3.829 5.545 1.00 0.87 C ATOM 675 C CYS A 47 11.644 3.449 6.941 1.00 1.36 C ATOM 676 O CYS A 47 12.028 2.305 7.176 1.00 1.74 O ATOM 677 CB CYS A 47 10.117 2.830 5.013 1.00 0.78 C ATOM 678 SG CYS A 47 9.093 2.027 6.300 1.00 1.02 S ATOM 0 H CYS A 47 13.200 3.937 5.139 1.00 1.08 H new ATOM 0 HA CYS A 47 10.632 4.789 5.593 1.00 0.87 H new ATOM 0 HB2 CYS A 47 9.459 3.346 4.314 1.00 0.78 H new ATOM 0 HB3 CYS A 47 10.639 2.057 4.449 1.00 0.78 H new ATOM 683 N VAL A 48 11.621 4.432 7.830 1.00 1.81 N ATOM 684 CA VAL A 48 12.065 4.214 9.197 1.00 2.41 C ATOM 685 C VAL A 48 10.872 3.781 10.052 1.00 2.13 C ATOM 686 O VAL A 48 10.735 4.211 11.196 1.00 2.67 O ATOM 687 CB VAL A 48 12.756 5.471 9.728 1.00 3.14 C ATOM 688 CG1 VAL A 48 11.763 6.626 9.870 1.00 3.86 C ATOM 689 CG2 VAL A 48 13.461 5.188 11.057 1.00 3.65 C ATOM 0 H VAL A 48 11.302 5.380 7.631 1.00 1.81 H new ATOM 0 HA VAL A 48 12.802 3.412 9.237 1.00 2.41 H new ATOM 0 HB VAL A 48 13.513 5.769 9.002 1.00 3.14 H new ATOM 0 HG11 VAL A 48 12.281 7.507 10.249 1.00 3.86 H new ATOM 0 HG12 VAL A 48 11.327 6.853 8.897 1.00 3.86 H new ATOM 0 HG13 VAL A 48 10.972 6.343 10.565 1.00 3.86 H new ATOM 0 HG21 VAL A 48 13.944 6.098 11.413 1.00 3.65 H new ATOM 0 HG22 VAL A 48 12.730 4.854 11.793 1.00 3.65 H new ATOM 0 HG23 VAL A 48 14.212 4.411 10.912 1.00 3.65 H new ATOM 699 N GLY A 49 10.040 2.933 9.464 1.00 1.58 N ATOM 700 CA GLY A 49 8.864 2.436 10.159 1.00 1.61 C ATOM 701 C GLY A 49 8.264 3.516 11.063 1.00 1.39 C ATOM 702 O GLY A 49 8.504 3.526 12.268 1.00 1.45 O ATOM 0 H GLY A 49 10.157 2.578 8.515 1.00 1.58 H new ATOM 0 HA2 GLY A 49 8.119 2.109 9.433 1.00 1.61 H new ATOM 0 HA3 GLY A 49 9.131 1.564 10.756 1.00 1.61 H new ATOM 706 N CYS A 50 7.495 4.400 10.443 1.00 1.38 N ATOM 707 CA CYS A 50 6.858 5.481 11.176 1.00 1.36 C ATOM 708 C CYS A 50 5.770 4.882 12.068 1.00 1.37 C ATOM 709 O CYS A 50 5.828 3.703 12.418 1.00 2.25 O ATOM 710 CB CYS A 50 6.300 6.550 10.236 1.00 1.77 C ATOM 711 SG CYS A 50 4.867 6.017 9.231 1.00 1.70 S ATOM 0 H CYS A 50 7.299 4.389 9.442 1.00 1.38 H new ATOM 0 HA CYS A 50 7.597 5.987 11.797 1.00 1.36 H new ATOM 0 HB2 CYS A 50 6.008 7.417 10.828 1.00 1.77 H new ATOM 0 HB3 CYS A 50 7.095 6.875 9.565 1.00 1.77 H new ATOM 716 N LYS A 51 4.802 5.719 12.411 1.00 2.18 N ATOM 717 CA LYS A 51 3.702 5.286 13.256 1.00 2.31 C ATOM 718 C LYS A 51 3.270 3.878 12.842 1.00 1.75 C ATOM 719 O LYS A 51 3.581 2.903 13.527 1.00 3.29 O ATOM 720 CB LYS A 51 2.567 6.312 13.224 1.00 3.67 C ATOM 721 CG LYS A 51 2.324 6.903 14.614 1.00 4.85 C ATOM 722 CD LYS A 51 1.416 8.133 14.535 1.00 6.32 C ATOM 723 CE LYS A 51 -0.048 7.722 14.360 1.00 7.43 C ATOM 724 NZ LYS A 51 -0.921 8.918 14.334 1.00 8.82 N ATOM 0 H LYS A 51 4.757 6.695 12.119 1.00 2.18 H new ATOM 0 HA LYS A 51 4.020 5.229 14.297 1.00 2.31 H new ATOM 0 HB2 LYS A 51 2.813 7.110 12.523 1.00 3.67 H new ATOM 0 HB3 LYS A 51 1.654 5.839 12.861 1.00 3.67 H new ATOM 0 HG2 LYS A 51 1.869 6.151 15.258 1.00 4.85 H new ATOM 0 HG3 LYS A 51 3.276 7.178 15.068 1.00 4.85 H new ATOM 0 HD2 LYS A 51 1.525 8.729 15.441 1.00 6.32 H new ATOM 0 HD3 LYS A 51 1.723 8.763 13.700 1.00 6.32 H new ATOM 0 HE2 LYS A 51 -0.166 7.158 13.435 1.00 7.43 H new ATOM 0 HE3 LYS A 51 -0.347 7.063 15.175 1.00 7.43 H new ATOM 0 HZ1 LYS A 51 -1.911 8.623 14.215 1.00 8.82 H new ATOM 0 HZ2 LYS A 51 -0.821 9.440 15.228 1.00 8.82 H new ATOM 0 HZ3 LYS A 51 -0.645 9.532 13.541 1.00 8.82 H new ATOM 738 N ARG A 52 2.562 3.815 11.724 1.00 1.44 N ATOM 739 CA ARG A 52 2.085 2.541 11.212 1.00 3.03 C ATOM 740 C ARG A 52 1.229 2.760 9.962 1.00 2.19 C ATOM 741 O ARG A 52 0.543 3.774 9.844 1.00 2.14 O ATOM 742 CB ARG A 52 1.258 1.799 12.263 1.00 5.42 C ATOM 743 CG ARG A 52 0.050 2.631 12.699 1.00 5.96 C ATOM 744 CD ARG A 52 0.314 3.323 14.038 1.00 6.28 C ATOM 745 NE ARG A 52 -0.429 2.636 15.117 1.00 7.43 N ATOM 746 CZ ARG A 52 0.098 1.694 15.912 1.00 8.70 C ATOM 747 NH1 ARG A 52 1.374 1.320 15.752 1.00 9.27 N ATOM 748 NH2 ARG A 52 -0.652 1.126 16.866 1.00 9.77 N ATOM 0 H ARG A 52 2.307 4.625 11.159 1.00 1.44 H new ATOM 0 HA ARG A 52 2.957 1.937 10.960 1.00 3.03 H new ATOM 0 HB2 ARG A 52 0.920 0.845 11.858 1.00 5.42 H new ATOM 0 HB3 ARG A 52 1.881 1.575 13.129 1.00 5.42 H new ATOM 0 HG2 ARG A 52 -0.175 3.378 11.938 1.00 5.96 H new ATOM 0 HG3 ARG A 52 -0.827 1.989 12.784 1.00 5.96 H new ATOM 0 HD2 ARG A 52 1.382 3.314 14.257 1.00 6.28 H new ATOM 0 HD3 ARG A 52 0.009 4.368 13.983 1.00 6.28 H new ATOM 0 HE ARG A 52 -1.404 2.896 15.266 1.00 7.43 H new ATOM 0 HH11 ARG A 52 1.945 1.752 15.025 1.00 9.27 H new ATOM 0 HH12 ARG A 52 1.775 0.603 16.357 1.00 9.27 H new ATOM 0 HH21 ARG A 52 -1.624 1.410 16.987 1.00 9.77 H new ATOM 0 HH22 ARG A 52 -0.251 0.409 17.471 1.00 9.77 H new ATOM 762 N CYS A 53 1.299 1.792 9.060 1.00 2.35 N ATOM 763 CA CYS A 53 0.540 1.865 7.823 1.00 1.57 C ATOM 764 C CYS A 53 -0.270 0.575 7.679 1.00 2.10 C ATOM 765 O CYS A 53 -0.741 0.252 6.589 1.00 2.92 O ATOM 766 CB CYS A 53 1.447 2.108 6.616 1.00 0.82 C ATOM 767 SG CYS A 53 2.921 1.026 6.534 1.00 1.43 S ATOM 0 H CYS A 53 1.870 0.953 9.161 1.00 2.35 H new ATOM 0 HA CYS A 53 -0.139 2.717 7.860 1.00 1.57 H new ATOM 0 HB2 CYS A 53 0.862 1.971 5.706 1.00 0.82 H new ATOM 0 HB3 CYS A 53 1.777 3.147 6.630 1.00 0.82 H new ATOM 772 N GLU A 54 -0.406 -0.128 8.793 1.00 2.34 N ATOM 773 CA GLU A 54 -1.151 -1.376 8.805 1.00 2.86 C ATOM 774 C GLU A 54 -2.576 -1.149 8.298 1.00 2.61 C ATOM 775 O GLU A 54 -3.238 -2.086 7.854 1.00 4.02 O ATOM 776 CB GLU A 54 -1.159 -1.996 10.203 1.00 3.76 C ATOM 777 CG GLU A 54 -2.089 -1.224 11.141 1.00 3.15 C ATOM 778 CD GLU A 54 -1.412 -0.952 12.485 1.00 3.31 C ATOM 779 OE1 GLU A 54 -0.410 -1.645 12.765 1.00 4.39 O ATOM 780 OE2 GLU A 54 -1.912 -0.058 13.203 1.00 3.15 O ATOM 0 H GLU A 54 -0.013 0.143 9.694 1.00 2.34 H new ATOM 0 HA GLU A 54 -0.656 -2.078 8.135 1.00 2.86 H new ATOM 0 HB2 GLU A 54 -1.480 -3.036 10.142 1.00 3.76 H new ATOM 0 HB3 GLU A 54 -0.148 -1.998 10.609 1.00 3.76 H new ATOM 0 HG2 GLU A 54 -2.377 -0.280 10.677 1.00 3.15 H new ATOM 0 HG3 GLU A 54 -3.005 -1.793 11.300 1.00 3.15 H new ATOM 787 N THR A 55 -3.007 0.102 8.380 1.00 1.19 N ATOM 788 CA THR A 55 -4.341 0.464 7.934 1.00 1.04 C ATOM 789 C THR A 55 -4.511 0.148 6.447 1.00 0.96 C ATOM 790 O THR A 55 -5.632 0.093 5.944 1.00 1.81 O ATOM 791 CB THR A 55 -4.568 1.939 8.272 1.00 1.46 C ATOM 792 OG1 THR A 55 -5.882 1.971 8.824 1.00 2.85 O ATOM 793 CG2 THR A 55 -4.668 2.817 7.023 1.00 1.14 C ATOM 0 H THR A 55 -2.456 0.877 8.749 1.00 1.19 H new ATOM 0 HA THR A 55 -5.103 -0.123 8.447 1.00 1.04 H new ATOM 0 HB THR A 55 -3.754 2.296 8.903 1.00 1.46 H new ATOM 0 HG1 THR A 55 -6.110 2.891 9.073 1.00 2.85 H new ATOM 0 HG21 THR A 55 -4.829 3.854 7.319 1.00 1.14 H new ATOM 0 HG22 THR A 55 -3.743 2.742 6.451 1.00 1.14 H new ATOM 0 HG23 THR A 55 -5.503 2.481 6.408 1.00 1.14 H new ATOM 801 N ALA A 56 -3.381 -0.052 5.784 1.00 0.84 N ATOM 802 CA ALA A 56 -3.391 -0.360 4.364 1.00 1.20 C ATOM 803 C ALA A 56 -4.546 -1.317 4.062 1.00 0.95 C ATOM 804 O ALA A 56 -4.418 -2.527 4.243 1.00 2.30 O ATOM 805 CB ALA A 56 -2.033 -0.939 3.959 1.00 2.03 C ATOM 0 H ALA A 56 -2.453 -0.007 6.204 1.00 0.84 H new ATOM 0 HA ALA A 56 -3.550 0.544 3.776 1.00 1.20 H new ATOM 0 HB1 ALA A 56 -2.039 -1.171 2.894 1.00 2.03 H new ATOM 0 HB2 ALA A 56 -1.250 -0.210 4.167 1.00 2.03 H new ATOM 0 HB3 ALA A 56 -1.842 -1.849 4.527 1.00 2.03 H new ATOM 811 N CYS A 57 -5.648 -0.738 3.609 1.00 1.53 N ATOM 812 CA CYS A 57 -6.825 -1.524 3.280 1.00 1.13 C ATOM 813 C CYS A 57 -7.323 -2.200 4.560 1.00 1.31 C ATOM 814 O CYS A 57 -6.532 -2.741 5.329 1.00 1.55 O ATOM 815 CB CYS A 57 -6.537 -2.540 2.173 1.00 0.72 C ATOM 816 SG CYS A 57 -7.204 -2.094 0.529 1.00 0.80 S ATOM 0 H CYS A 57 -5.751 0.266 3.462 1.00 1.53 H new ATOM 0 HA CYS A 57 -7.604 -0.870 2.888 1.00 1.13 H new ATOM 0 HB2 CYS A 57 -5.458 -2.668 2.089 1.00 0.72 H new ATOM 0 HB3 CYS A 57 -6.951 -3.504 2.468 1.00 0.72 H new ATOM 821 N PRO A 58 -8.669 -2.145 4.751 1.00 1.56 N ATOM 822 CA PRO A 58 -9.283 -2.746 5.922 1.00 1.89 C ATOM 823 C PRO A 58 -9.327 -4.270 5.798 1.00 1.72 C ATOM 824 O PRO A 58 -10.387 -4.877 5.936 1.00 2.35 O ATOM 825 CB PRO A 58 -10.664 -2.117 6.010 1.00 2.42 C ATOM 826 CG PRO A 58 -10.947 -1.542 4.631 1.00 2.43 C ATOM 827 CD PRO A 58 -9.638 -1.513 3.860 1.00 1.86 C ATOM 0 HA PRO A 58 -8.717 -2.560 6.835 1.00 1.89 H new ATOM 0 HB2 PRO A 58 -11.414 -2.858 6.286 1.00 2.42 H new ATOM 0 HB3 PRO A 58 -10.691 -1.338 6.772 1.00 2.42 H new ATOM 0 HG2 PRO A 58 -11.685 -2.151 4.108 1.00 2.43 H new ATOM 0 HG3 PRO A 58 -11.363 -0.538 4.714 1.00 2.43 H new ATOM 0 HD2 PRO A 58 -9.721 -2.054 2.918 1.00 1.86 H new ATOM 0 HD3 PRO A 58 -9.345 -0.492 3.616 1.00 1.86 H new ATOM 835 N THR A 59 -8.161 -4.845 5.540 1.00 2.03 N ATOM 836 CA THR A 59 -8.054 -6.287 5.396 1.00 2.05 C ATOM 837 C THR A 59 -8.825 -6.758 4.162 1.00 1.85 C ATOM 838 O THR A 59 -9.015 -5.996 3.215 1.00 3.15 O ATOM 839 CB THR A 59 -8.536 -6.929 6.697 1.00 2.42 C ATOM 840 OG1 THR A 59 -8.009 -6.087 7.718 1.00 3.12 O ATOM 841 CG2 THR A 59 -7.881 -8.288 6.959 1.00 3.03 C ATOM 0 H THR A 59 -7.283 -4.339 5.427 1.00 2.03 H new ATOM 0 HA THR A 59 -7.021 -6.593 5.230 1.00 2.05 H new ATOM 0 HB THR A 59 -9.619 -7.049 6.661 1.00 2.42 H new ATOM 0 HG1 THR A 59 -8.403 -6.333 8.581 1.00 3.12 H new ATOM 0 HG21 THR A 59 -8.259 -8.699 7.895 1.00 3.03 H new ATOM 0 HG22 THR A 59 -8.117 -8.969 6.142 1.00 3.03 H new ATOM 0 HG23 THR A 59 -6.800 -8.164 7.027 1.00 3.03 H new ATOM 849 N ASP A 60 -9.251 -8.012 4.213 1.00 1.56 N ATOM 850 CA ASP A 60 -9.998 -8.594 3.112 1.00 1.70 C ATOM 851 C ASP A 60 -9.021 -9.090 2.044 1.00 1.34 C ATOM 852 O ASP A 60 -9.156 -10.206 1.543 1.00 1.75 O ATOM 853 CB ASP A 60 -10.921 -7.560 2.463 1.00 1.87 C ATOM 854 CG ASP A 60 -12.287 -8.094 2.029 1.00 2.58 C ATOM 855 OD1 ASP A 60 -13.047 -8.507 2.931 1.00 3.78 O ATOM 856 OD2 ASP A 60 -12.540 -8.076 0.805 1.00 2.86 O ATOM 0 H ASP A 60 -9.093 -8.641 5.000 1.00 1.56 H new ATOM 0 HA ASP A 60 -10.597 -9.414 3.509 1.00 1.70 H new ATOM 0 HB2 ASP A 60 -11.075 -6.741 3.165 1.00 1.87 H new ATOM 0 HB3 ASP A 60 -10.417 -7.142 1.591 1.00 1.87 H new ATOM 861 N PHE A 61 -8.058 -8.238 1.726 1.00 0.86 N ATOM 862 CA PHE A 61 -7.059 -8.575 0.727 1.00 0.96 C ATOM 863 C PHE A 61 -5.776 -9.087 1.386 1.00 1.09 C ATOM 864 O PHE A 61 -5.301 -10.176 1.066 1.00 1.67 O ATOM 865 CB PHE A 61 -6.744 -7.291 -0.043 1.00 1.09 C ATOM 866 CG PHE A 61 -7.196 -7.316 -1.505 1.00 1.18 C ATOM 867 CD1 PHE A 61 -6.575 -8.137 -2.394 1.00 1.81 C ATOM 868 CD2 PHE A 61 -8.218 -6.518 -1.915 1.00 2.16 C ATOM 869 CE1 PHE A 61 -6.994 -8.161 -3.751 1.00 2.06 C ATOM 870 CE2 PHE A 61 -8.637 -6.542 -3.272 1.00 2.34 C ATOM 871 CZ PHE A 61 -8.016 -7.362 -4.161 1.00 1.77 C ATOM 0 H PHE A 61 -7.948 -7.314 2.143 1.00 0.86 H new ATOM 0 HA PHE A 61 -7.438 -9.359 0.072 1.00 0.96 H new ATOM 0 HB2 PHE A 61 -7.222 -6.451 0.460 1.00 1.09 H new ATOM 0 HB3 PHE A 61 -5.669 -7.113 -0.009 1.00 1.09 H new ATOM 0 HD1 PHE A 61 -5.763 -8.771 -2.068 1.00 1.81 H new ATOM 0 HD2 PHE A 61 -8.711 -5.866 -1.209 1.00 2.16 H new ATOM 0 HE1 PHE A 61 -6.502 -8.813 -4.457 1.00 2.06 H new ATOM 0 HE2 PHE A 61 -9.449 -5.909 -3.598 1.00 2.34 H new ATOM 0 HZ PHE A 61 -8.334 -7.379 -5.193 1.00 1.77 H new ATOM 881 N LEU A 62 -5.252 -8.278 2.295 1.00 0.93 N ATOM 882 CA LEU A 62 -4.034 -8.635 3.001 1.00 1.16 C ATOM 883 C LEU A 62 -4.188 -10.037 3.597 1.00 1.21 C ATOM 884 O LEU A 62 -5.155 -10.311 4.305 1.00 1.59 O ATOM 885 CB LEU A 62 -3.679 -7.564 4.034 1.00 1.55 C ATOM 886 CG LEU A 62 -3.028 -6.292 3.485 1.00 1.76 C ATOM 887 CD1 LEU A 62 -4.055 -5.167 3.343 1.00 2.82 C ATOM 888 CD2 LEU A 62 -1.834 -5.873 4.345 1.00 2.38 C ATOM 0 H LEU A 62 -5.649 -7.376 2.559 1.00 0.93 H new ATOM 0 HA LEU A 62 -3.191 -8.671 2.311 1.00 1.16 H new ATOM 0 HB2 LEU A 62 -4.589 -7.283 4.564 1.00 1.55 H new ATOM 0 HB3 LEU A 62 -3.005 -8.005 4.769 1.00 1.55 H new ATOM 0 HG LEU A 62 -2.647 -6.507 2.487 1.00 1.76 H new ATOM 0 HD11 LEU A 62 -3.566 -4.275 2.951 1.00 2.82 H new ATOM 0 HD12 LEU A 62 -4.844 -5.479 2.658 1.00 2.82 H new ATOM 0 HD13 LEU A 62 -4.488 -4.944 4.318 1.00 2.82 H new ATOM 0 HD21 LEU A 62 -1.389 -4.967 3.934 1.00 2.38 H new ATOM 0 HD22 LEU A 62 -2.169 -5.682 5.365 1.00 2.38 H new ATOM 0 HD23 LEU A 62 -1.092 -6.671 4.351 1.00 2.38 H new ATOM 900 N SER A 63 -3.218 -10.885 3.289 1.00 1.60 N ATOM 901 CA SER A 63 -3.233 -12.250 3.785 1.00 2.02 C ATOM 902 C SER A 63 -2.472 -12.335 5.109 1.00 1.49 C ATOM 903 O SER A 63 -1.993 -13.403 5.487 1.00 2.40 O ATOM 904 CB SER A 63 -2.628 -13.215 2.763 1.00 3.36 C ATOM 905 OG SER A 63 -3.240 -13.089 1.482 1.00 4.28 O ATOM 0 H SER A 63 -2.417 -10.653 2.702 1.00 1.60 H new ATOM 0 HA SER A 63 -4.270 -12.541 3.950 1.00 2.02 H new ATOM 0 HB2 SER A 63 -1.558 -13.025 2.674 1.00 3.36 H new ATOM 0 HB3 SER A 63 -2.741 -14.239 3.120 1.00 3.36 H new ATOM 0 HG SER A 63 -2.825 -13.720 0.858 1.00 4.28 H new ATOM 911 N ILE A 64 -2.383 -11.194 5.778 1.00 1.93 N ATOM 912 CA ILE A 64 -1.688 -11.126 7.052 1.00 3.01 C ATOM 913 C ILE A 64 -0.406 -11.957 6.974 1.00 2.12 C ATOM 914 O ILE A 64 -0.338 -13.054 7.527 1.00 2.40 O ATOM 915 CB ILE A 64 -2.619 -11.539 8.194 1.00 4.75 C ATOM 916 CG1 ILE A 64 -3.866 -10.651 8.232 1.00 6.07 C ATOM 917 CG2 ILE A 64 -1.878 -11.543 9.532 1.00 6.30 C ATOM 918 CD1 ILE A 64 -4.949 -11.186 7.292 1.00 6.43 C ATOM 0 H ILE A 64 -2.781 -10.310 5.461 1.00 1.93 H new ATOM 0 HA ILE A 64 -1.391 -10.100 7.269 1.00 3.01 H new ATOM 0 HB ILE A 64 -2.955 -12.559 8.009 1.00 4.75 H new ATOM 0 HG12 ILE A 64 -4.253 -10.605 9.250 1.00 6.07 H new ATOM 0 HG13 ILE A 64 -3.601 -9.633 7.945 1.00 6.07 H new ATOM 0 HG21 ILE A 64 -2.563 -11.840 10.326 1.00 6.30 H new ATOM 0 HG22 ILE A 64 -1.048 -12.248 9.486 1.00 6.30 H new ATOM 0 HG23 ILE A 64 -1.494 -10.544 9.738 1.00 6.30 H new ATOM 0 HD11 ILE A 64 -5.824 -10.537 7.338 1.00 6.43 H new ATOM 0 HD12 ILE A 64 -4.567 -11.208 6.271 1.00 6.43 H new ATOM 0 HD13 ILE A 64 -5.229 -12.195 7.596 1.00 6.43 H new ATOM 930 N ARG A 65 0.580 -11.403 6.283 1.00 1.45 N ATOM 931 CA ARG A 65 1.856 -12.080 6.124 1.00 1.16 C ATOM 932 C ARG A 65 2.786 -11.735 7.290 1.00 1.59 C ATOM 933 O ARG A 65 3.878 -12.290 7.401 1.00 3.10 O ATOM 934 CB ARG A 65 2.529 -11.685 4.809 1.00 1.29 C ATOM 935 CG ARG A 65 2.813 -12.917 3.948 1.00 1.87 C ATOM 936 CD ARG A 65 3.942 -13.757 4.549 1.00 2.29 C ATOM 937 NE ARG A 65 3.482 -15.149 4.757 1.00 3.16 N ATOM 938 CZ ARG A 65 3.275 -16.027 3.767 1.00 3.80 C ATOM 939 NH1 ARG A 65 3.485 -15.664 2.494 1.00 4.17 N ATOM 940 NH2 ARG A 65 2.857 -17.269 4.048 1.00 4.83 N ATOM 0 H ARG A 65 0.521 -10.493 5.827 1.00 1.45 H new ATOM 0 HA ARG A 65 1.664 -13.153 6.111 1.00 1.16 H new ATOM 0 HB2 ARG A 65 1.888 -10.994 4.261 1.00 1.29 H new ATOM 0 HB3 ARG A 65 3.461 -11.159 5.017 1.00 1.29 H new ATOM 0 HG2 ARG A 65 1.910 -13.522 3.863 1.00 1.87 H new ATOM 0 HG3 ARG A 65 3.084 -12.606 2.939 1.00 1.87 H new ATOM 0 HD2 ARG A 65 4.807 -13.746 3.886 1.00 2.29 H new ATOM 0 HD3 ARG A 65 4.262 -13.326 5.497 1.00 2.29 H new ATOM 0 HE ARG A 65 3.312 -15.459 5.714 1.00 3.16 H new ATOM 0 HH11 ARG A 65 3.803 -14.719 2.279 1.00 4.17 H new ATOM 0 HH12 ARG A 65 3.327 -16.333 1.740 1.00 4.17 H new ATOM 0 HH21 ARG A 65 2.696 -17.546 5.016 1.00 4.83 H new ATOM 0 HH22 ARG A 65 2.700 -17.937 3.293 1.00 4.83 H new ATOM 954 N VAL A 66 2.320 -10.820 8.126 1.00 1.31 N ATOM 955 CA VAL A 66 3.097 -10.395 9.278 1.00 1.74 C ATOM 956 C VAL A 66 4.454 -9.869 8.807 1.00 1.96 C ATOM 957 O VAL A 66 5.407 -10.634 8.667 1.00 2.55 O ATOM 958 CB VAL A 66 3.217 -11.543 10.282 1.00 2.49 C ATOM 959 CG1 VAL A 66 4.148 -11.168 11.436 1.00 3.41 C ATOM 960 CG2 VAL A 66 1.842 -11.965 10.801 1.00 3.00 C ATOM 0 H VAL A 66 1.414 -10.361 8.029 1.00 1.31 H new ATOM 0 HA VAL A 66 2.594 -9.579 9.797 1.00 1.74 H new ATOM 0 HB VAL A 66 3.654 -12.396 9.763 1.00 2.49 H new ATOM 0 HG11 VAL A 66 4.215 -12.002 12.135 1.00 3.41 H new ATOM 0 HG12 VAL A 66 5.140 -10.942 11.045 1.00 3.41 H new ATOM 0 HG13 VAL A 66 3.753 -10.293 11.952 1.00 3.41 H new ATOM 0 HG21 VAL A 66 1.957 -12.782 11.513 1.00 3.00 H new ATOM 0 HG22 VAL A 66 1.364 -11.119 11.294 1.00 3.00 H new ATOM 0 HG23 VAL A 66 1.224 -12.295 9.966 1.00 3.00 H new ATOM 970 N TYR A 67 4.498 -8.565 8.573 1.00 1.85 N ATOM 971 CA TYR A 67 5.723 -7.927 8.120 1.00 2.45 C ATOM 972 C TYR A 67 6.040 -6.688 8.960 1.00 2.62 C ATOM 973 O TYR A 67 7.165 -6.522 9.428 1.00 3.22 O ATOM 974 CB TYR A 67 5.464 -7.496 6.675 1.00 2.68 C ATOM 975 CG TYR A 67 6.390 -8.158 5.652 1.00 2.93 C ATOM 976 CD1 TYR A 67 7.653 -7.648 5.434 1.00 3.51 C ATOM 977 CD2 TYR A 67 5.962 -9.265 4.949 1.00 3.37 C ATOM 978 CE1 TYR A 67 8.526 -8.271 4.472 1.00 3.89 C ATOM 979 CE2 TYR A 67 6.833 -9.889 3.987 1.00 3.72 C ATOM 980 CZ TYR A 67 8.072 -9.360 3.796 1.00 3.69 C ATOM 981 OH TYR A 67 8.896 -9.950 2.887 1.00 4.15 O ATOM 0 H TYR A 67 3.705 -7.933 8.689 1.00 1.85 H new ATOM 0 HA TYR A 67 6.567 -8.611 8.208 1.00 2.45 H new ATOM 0 HB2 TYR A 67 4.430 -7.728 6.417 1.00 2.68 H new ATOM 0 HB3 TYR A 67 5.576 -6.414 6.604 1.00 2.68 H new ATOM 0 HD1 TYR A 67 7.988 -6.781 5.985 1.00 3.51 H new ATOM 0 HD2 TYR A 67 4.973 -9.664 5.120 1.00 3.37 H new ATOM 0 HE1 TYR A 67 9.517 -7.882 4.292 1.00 3.89 H new ATOM 0 HE2 TYR A 67 6.510 -10.756 3.430 1.00 3.72 H new ATOM 0 HH TYR A 67 8.440 -10.717 2.482 1.00 4.15 H new ATOM 991 N LEU A 68 5.026 -5.851 9.126 1.00 2.33 N ATOM 992 CA LEU A 68 5.182 -4.632 9.903 1.00 2.55 C ATOM 993 C LEU A 68 5.981 -4.939 11.171 1.00 3.11 C ATOM 994 O LEU A 68 7.012 -4.317 11.425 1.00 4.46 O ATOM 995 CB LEU A 68 3.819 -3.991 10.173 1.00 2.29 C ATOM 996 CG LEU A 68 3.189 -3.236 9.001 1.00 2.50 C ATOM 997 CD1 LEU A 68 1.766 -2.786 9.342 1.00 3.07 C ATOM 998 CD2 LEU A 68 4.071 -2.066 8.564 1.00 2.26 C ATOM 0 H LEU A 68 4.094 -5.992 8.736 1.00 2.33 H new ATOM 0 HA LEU A 68 5.750 -3.891 9.341 1.00 2.55 H new ATOM 0 HB2 LEU A 68 3.128 -4.773 10.489 1.00 2.29 H new ATOM 0 HB3 LEU A 68 3.924 -3.301 11.010 1.00 2.29 H new ATOM 0 HG LEU A 68 3.118 -3.918 8.154 1.00 2.50 H new ATOM 0 HD11 LEU A 68 1.340 -2.252 8.493 1.00 3.07 H new ATOM 0 HD12 LEU A 68 1.152 -3.658 9.567 1.00 3.07 H new ATOM 0 HD13 LEU A 68 1.791 -2.127 10.210 1.00 3.07 H new ATOM 0 HD21 LEU A 68 3.600 -1.547 7.730 1.00 2.26 H new ATOM 0 HD22 LEU A 68 4.197 -1.374 9.397 1.00 2.26 H new ATOM 0 HD23 LEU A 68 5.046 -2.442 8.253 1.00 2.26 H new ATOM 1010 N GLY A 69 5.474 -5.896 11.933 1.00 3.09 N ATOM 1011 CA GLY A 69 6.127 -6.292 13.169 1.00 3.74 C ATOM 1012 C GLY A 69 7.160 -7.392 12.916 1.00 4.01 C ATOM 1013 O GLY A 69 7.023 -8.506 13.420 1.00 4.73 O ATOM 0 H GLY A 69 4.619 -6.409 11.719 1.00 3.09 H new ATOM 0 HA2 GLY A 69 6.614 -5.428 13.620 1.00 3.74 H new ATOM 0 HA3 GLY A 69 5.381 -6.645 13.881 1.00 3.74 H new ATOM 1017 N ALA A 70 8.171 -7.042 12.133 1.00 3.79 N ATOM 1018 CA ALA A 70 9.226 -7.987 11.807 1.00 4.40 C ATOM 1019 C ALA A 70 10.440 -7.223 11.274 1.00 4.72 C ATOM 1020 O ALA A 70 11.555 -7.407 11.759 1.00 5.38 O ATOM 1021 CB ALA A 70 8.698 -9.015 10.804 1.00 4.52 C ATOM 0 H ALA A 70 8.282 -6.118 11.715 1.00 3.79 H new ATOM 0 HA ALA A 70 9.543 -8.532 12.696 1.00 4.40 H new ATOM 0 HB1 ALA A 70 9.489 -9.724 10.559 1.00 4.52 H new ATOM 0 HB2 ALA A 70 7.854 -9.549 11.241 1.00 4.52 H new ATOM 0 HB3 ALA A 70 8.374 -8.505 9.897 1.00 4.52 H new ATOM 1027 N GLU A 71 10.182 -6.383 10.282 1.00 4.54 N ATOM 1028 CA GLU A 71 11.240 -5.590 9.678 1.00 5.29 C ATOM 1029 C GLU A 71 12.216 -5.103 10.752 1.00 5.33 C ATOM 1030 O GLU A 71 13.341 -5.591 10.839 1.00 5.90 O ATOM 1031 CB GLU A 71 10.663 -4.415 8.889 1.00 5.51 C ATOM 1032 CG GLU A 71 10.295 -4.839 7.465 1.00 6.50 C ATOM 1033 CD GLU A 71 10.060 -3.618 6.573 1.00 7.41 C ATOM 1034 OE1 GLU A 71 11.054 -3.156 5.970 1.00 8.12 O ATOM 1035 OE2 GLU A 71 8.893 -3.175 6.514 1.00 7.80 O ATOM 0 H GLU A 71 9.256 -6.234 9.881 1.00 4.54 H new ATOM 0 HA GLU A 71 11.786 -6.222 8.977 1.00 5.29 H new ATOM 0 HB2 GLU A 71 9.779 -4.030 9.398 1.00 5.51 H new ATOM 0 HB3 GLU A 71 11.390 -3.604 8.854 1.00 5.51 H new ATOM 0 HG2 GLU A 71 11.093 -5.452 7.046 1.00 6.50 H new ATOM 0 HG3 GLU A 71 9.397 -5.457 7.486 1.00 6.50 H new ATOM 1042 N THR A 72 11.750 -4.146 11.540 1.00 5.18 N ATOM 1043 CA THR A 72 12.567 -3.587 12.603 1.00 5.51 C ATOM 1044 C THR A 72 11.701 -3.238 13.815 1.00 5.53 C ATOM 1045 O THR A 72 11.891 -2.193 14.438 1.00 6.49 O ATOM 1046 CB THR A 72 13.328 -2.388 12.034 1.00 7.07 C ATOM 1047 OG1 THR A 72 12.308 -1.560 11.480 1.00 7.95 O ATOM 1048 CG2 THR A 72 14.197 -2.763 10.831 1.00 8.38 C ATOM 0 H THR A 72 10.816 -3.743 11.464 1.00 5.18 H new ATOM 0 HA THR A 72 13.297 -4.312 12.963 1.00 5.51 H new ATOM 0 HB THR A 72 13.954 -1.953 12.813 1.00 7.07 H new ATOM 0 HG1 THR A 72 12.714 -0.758 11.090 1.00 7.95 H new ATOM 0 HG21 THR A 72 14.715 -1.876 10.466 1.00 8.38 H new ATOM 0 HG22 THR A 72 14.929 -3.513 11.131 1.00 8.38 H new ATOM 0 HG23 THR A 72 13.567 -3.167 10.039 1.00 8.38 H new ATOM 1056 N THR A 73 10.768 -4.130 14.112 1.00 5.18 N ATOM 1057 CA THR A 73 9.871 -3.928 15.238 1.00 6.33 C ATOM 1058 C THR A 73 10.417 -4.627 16.485 1.00 6.56 C ATOM 1059 O THR A 73 10.651 -3.986 17.509 1.00 7.66 O ATOM 1060 CB THR A 73 8.481 -4.415 14.828 1.00 6.88 C ATOM 1061 OG1 THR A 73 7.833 -3.244 14.338 1.00 8.50 O ATOM 1062 CG2 THR A 73 7.630 -4.837 16.027 1.00 7.52 C ATOM 0 H THR A 73 10.613 -4.994 13.593 1.00 5.18 H new ATOM 0 HA THR A 73 9.796 -2.873 15.501 1.00 6.33 H new ATOM 0 HB THR A 73 8.580 -5.255 14.140 1.00 6.88 H new ATOM 0 HG1 THR A 73 7.540 -3.394 13.415 1.00 8.50 H new ATOM 0 HG21 THR A 73 6.653 -5.174 15.679 1.00 7.52 H new ATOM 0 HG22 THR A 73 8.127 -5.649 16.558 1.00 7.52 H new ATOM 0 HG23 THR A 73 7.503 -3.989 16.699 1.00 7.52 H new ATOM 1070 N ARG A 74 10.602 -5.933 16.359 1.00 5.98 N ATOM 1071 CA ARG A 74 11.116 -6.726 17.464 1.00 6.91 C ATOM 1072 C ARG A 74 12.631 -6.897 17.335 1.00 6.67 C ATOM 1073 O ARG A 74 13.322 -7.105 18.331 1.00 7.73 O ATOM 1074 CB ARG A 74 10.455 -8.105 17.504 1.00 7.48 C ATOM 1075 CG ARG A 74 8.945 -7.984 17.716 1.00 7.95 C ATOM 1076 CD ARG A 74 8.182 -8.330 16.436 1.00 7.33 C ATOM 1077 NE ARG A 74 6.980 -9.130 16.763 1.00 8.71 N ATOM 1078 CZ ARG A 74 5.862 -8.620 17.297 1.00 9.88 C ATOM 1079 NH1 ARG A 74 5.785 -7.310 17.566 1.00 9.96 N ATOM 1080 NH2 ARG A 74 4.820 -9.421 17.561 1.00 11.22 N ATOM 0 H ARG A 74 10.405 -6.462 15.509 1.00 5.98 H new ATOM 0 HA ARG A 74 10.885 -6.197 18.389 1.00 6.91 H new ATOM 0 HB2 ARG A 74 10.654 -8.634 16.572 1.00 7.48 H new ATOM 0 HB3 ARG A 74 10.892 -8.698 18.307 1.00 7.48 H new ATOM 0 HG2 ARG A 74 8.633 -8.649 18.521 1.00 7.95 H new ATOM 0 HG3 ARG A 74 8.698 -6.969 18.028 1.00 7.95 H new ATOM 0 HD2 ARG A 74 7.891 -7.416 15.918 1.00 7.33 H new ATOM 0 HD3 ARG A 74 8.827 -8.889 15.758 1.00 7.33 H new ATOM 0 HE ARG A 74 7.004 -10.131 16.570 1.00 8.71 H new ATOM 0 HH11 ARG A 74 6.578 -6.700 17.364 1.00 9.96 H new ATOM 0 HH12 ARG A 74 4.934 -6.922 17.973 1.00 9.96 H new ATOM 0 HH21 ARG A 74 4.878 -10.418 17.355 1.00 11.22 H new ATOM 0 HH22 ARG A 74 3.969 -9.033 17.968 1.00 11.22 H new ATOM 1094 N SER A 75 13.103 -6.803 16.101 1.00 5.72 N ATOM 1095 CA SER A 75 14.523 -6.945 15.829 1.00 6.25 C ATOM 1096 C SER A 75 15.208 -5.579 15.900 1.00 6.32 C ATOM 1097 O SER A 75 16.431 -5.498 16.012 1.00 7.26 O ATOM 1098 CB SER A 75 14.761 -7.587 14.461 1.00 6.56 C ATOM 1099 OG SER A 75 15.594 -8.741 14.551 1.00 7.76 O ATOM 0 H SER A 75 12.527 -6.630 15.277 1.00 5.72 H new ATOM 0 HA SER A 75 14.952 -7.600 16.587 1.00 6.25 H new ATOM 0 HB2 SER A 75 13.804 -7.864 14.019 1.00 6.56 H new ATOM 0 HB3 SER A 75 15.221 -6.858 13.794 1.00 6.56 H new ATOM 0 HG SER A 75 15.592 -9.213 13.692 1.00 7.76 H new ATOM 1105 N MET A 76 14.391 -4.539 15.833 1.00 5.93 N ATOM 1106 CA MET A 76 14.903 -3.179 15.888 1.00 6.61 C ATOM 1107 C MET A 76 16.043 -2.982 14.888 1.00 7.41 C ATOM 1108 O MET A 76 15.818 -2.537 13.764 1.00 8.04 O ATOM 1109 CB MET A 76 15.406 -2.880 17.301 1.00 7.13 C ATOM 1110 CG MET A 76 14.437 -1.959 18.045 1.00 7.74 C ATOM 1111 SD MET A 76 15.003 -0.269 17.945 1.00 9.18 S ATOM 1112 CE MET A 76 16.471 -0.374 18.954 1.00 9.86 C ATOM 0 H MET A 76 13.378 -4.610 15.741 1.00 5.93 H new ATOM 0 HA MET A 76 14.095 -2.495 15.628 1.00 6.61 H new ATOM 0 HB2 MET A 76 15.524 -3.812 17.854 1.00 7.13 H new ATOM 0 HB3 MET A 76 16.390 -2.413 17.249 1.00 7.13 H new ATOM 0 HG2 MET A 76 13.439 -2.043 17.614 1.00 7.74 H new ATOM 0 HG3 MET A 76 14.361 -2.265 19.089 1.00 7.74 H new ATOM 0 HE1 MET A 76 16.611 0.564 19.492 1.00 9.86 H new ATOM 0 HE2 MET A 76 16.364 -1.190 19.669 1.00 9.86 H new ATOM 0 HE3 MET A 76 17.337 -0.560 18.318 1.00 9.86 H new ATOM 1122 N GLY A 77 17.244 -3.323 15.332 1.00 7.77 N ATOM 1123 CA GLY A 77 18.420 -3.189 14.491 1.00 8.85 C ATOM 1124 C GLY A 77 19.505 -4.189 14.900 1.00 9.14 C ATOM 1125 O GLY A 77 20.150 -4.795 14.045 1.00 10.00 O ATOM 0 H GLY A 77 17.427 -3.692 16.265 1.00 7.77 H new ATOM 0 HA2 GLY A 77 18.146 -3.351 13.448 1.00 8.85 H new ATOM 0 HA3 GLY A 77 18.810 -2.174 14.564 1.00 8.85 H new ATOM 1129 N LEU A 78 19.672 -4.329 16.206 1.00 8.80 N ATOM 1130 CA LEU A 78 20.666 -5.244 16.740 1.00 9.33 C ATOM 1131 C LEU A 78 19.971 -6.511 17.242 1.00 9.29 C ATOM 1132 O LEU A 78 20.461 -7.619 17.028 1.00 10.13 O ATOM 1133 CB LEU A 78 21.519 -4.549 17.802 1.00 9.74 C ATOM 1134 CG LEU A 78 22.167 -5.461 18.846 1.00 10.18 C ATOM 1135 CD1 LEU A 78 21.220 -5.705 20.024 1.00 9.94 C ATOM 1136 CD2 LEU A 78 22.641 -6.770 18.211 1.00 10.74 C ATOM 0 H LEU A 78 19.135 -3.824 16.911 1.00 8.80 H new ATOM 0 HA LEU A 78 21.360 -5.550 15.957 1.00 9.33 H new ATOM 0 HB2 LEU A 78 22.307 -3.990 17.298 1.00 9.74 H new ATOM 0 HB3 LEU A 78 20.895 -3.822 18.321 1.00 9.74 H new ATOM 0 HG LEU A 78 23.049 -4.957 19.241 1.00 10.18 H new ATOM 0 HD11 LEU A 78 21.705 -6.356 20.752 1.00 9.94 H new ATOM 0 HD12 LEU A 78 20.973 -4.754 20.496 1.00 9.94 H new ATOM 0 HD13 LEU A 78 20.307 -6.179 19.664 1.00 9.94 H new ATOM 0 HD21 LEU A 78 23.098 -7.400 18.974 1.00 10.74 H new ATOM 0 HD22 LEU A 78 21.790 -7.291 17.772 1.00 10.74 H new ATOM 0 HD23 LEU A 78 23.374 -6.553 17.434 1.00 10.74 H new ATOM 1148 N ALA A 79 18.839 -6.306 17.900 1.00 8.79 N ATOM 1149 CA ALA A 79 18.071 -7.417 18.434 1.00 9.37 C ATOM 1150 C ALA A 79 18.118 -8.585 17.446 1.00 9.72 C ATOM 1151 O ALA A 79 18.087 -9.746 17.851 1.00 10.75 O ATOM 1152 CB ALA A 79 16.642 -6.957 18.725 1.00 9.34 C ATOM 0 H ALA A 79 18.435 -5.386 18.075 1.00 8.79 H new ATOM 0 HA ALA A 79 18.500 -7.763 19.375 1.00 9.37 H new ATOM 0 HB1 ALA A 79 16.066 -7.791 19.126 1.00 9.34 H new ATOM 0 HB2 ALA A 79 16.662 -6.146 19.453 1.00 9.34 H new ATOM 0 HB3 ALA A 79 16.178 -6.605 17.803 1.00 9.34 H new ATOM 1158 N TYR A 80 18.192 -8.236 16.170 1.00 9.26 N ATOM 1159 CA TYR A 80 18.243 -9.241 15.122 1.00 9.97 C ATOM 1160 C TYR A 80 19.485 -10.123 15.268 1.00 11.12 C ATOM 1161 O TYR A 80 19.453 -11.136 15.964 1.00 11.95 O ATOM 1162 CB TYR A 80 18.331 -8.470 13.804 1.00 9.81 C ATOM 1163 CG TYR A 80 19.762 -8.227 13.319 1.00 10.81 C ATOM 1164 CD1 TYR A 80 20.581 -7.349 13.998 1.00 11.20 C ATOM 1165 CD2 TYR A 80 20.234 -8.887 12.203 1.00 11.76 C ATOM 1166 CE1 TYR A 80 21.927 -7.120 13.542 1.00 12.49 C ATOM 1167 CE2 TYR A 80 21.581 -8.659 11.747 1.00 13.08 C ATOM 1168 CZ TYR A 80 22.361 -7.787 12.438 1.00 13.33 C ATOM 1169 OH TYR A 80 23.633 -7.571 12.008 1.00 14.77 O ATOM 0 H TYR A 80 18.218 -7.272 15.838 1.00 9.26 H new ATOM 0 HA TYR A 80 17.369 -9.890 15.169 1.00 9.97 H new ATOM 0 HB2 TYR A 80 17.787 -9.020 13.036 1.00 9.81 H new ATOM 0 HB3 TYR A 80 17.831 -7.509 13.923 1.00 9.81 H new ATOM 0 HD1 TYR A 80 20.212 -6.833 14.872 1.00 11.20 H new ATOM 0 HD2 TYR A 80 19.593 -9.575 11.671 1.00 11.76 H new ATOM 0 HE1 TYR A 80 22.578 -6.434 14.064 1.00 12.49 H new ATOM 0 HE2 TYR A 80 21.963 -9.170 10.875 1.00 13.08 H new ATOM 0 HH TYR A 80 23.806 -8.115 11.211 1.00 14.77 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.022 1.600 -1.911 1.00 0.66 FE HETATM 1181 FE2 SF4 A 81 -7.103 2.386 0.374 1.00 0.48 FE HETATM 1182 FE3 SF4 A 81 -4.340 1.846 0.397 1.00 0.53 FE HETATM 1183 FE4 SF4 A 81 -6.361 -0.139 0.061 1.00 0.72 FE HETATM 1184 S1 SF4 A 81 -5.951 1.132 1.835 1.00 0.56 S HETATM 1185 S2 SF4 A 81 -4.363 0.298 -1.196 1.00 0.81 S HETATM 1186 S3 SF4 A 81 -7.948 0.895 -1.060 1.00 0.66 S HETATM 1187 S4 SF4 A 81 -5.569 3.603 -0.672 1.00 0.61 S HETATM 1188 FE1 SF4 A 82 7.174 3.060 6.255 1.00 0.57 FE HETATM 1189 FE2 SF4 A 82 5.684 4.727 7.675 1.00 0.82 FE HETATM 1190 FE3 SF4 A 82 4.639 2.368 6.565 1.00 0.96 FE HETATM 1191 FE4 SF4 A 82 5.197 4.736 5.063 1.00 0.64 FE HETATM 1192 S1 SF4 A 82 3.719 4.535 6.708 1.00 1.03 S HETATM 1193 S2 SF4 A 82 5.784 2.435 4.663 1.00 0.93 S HETATM 1194 S3 SF4 A 82 7.326 5.269 6.081 1.00 0.64 S HETATM 1195 S4 SF4 A 82 6.212 2.683 8.363 1.00 0.68 S