USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=18 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 Single : A 1 SER N :NH3+ 161:sc= 0.0632 (180deg=-0.017) USER MOD Single : A 1 SER OG : rot 80:sc= -0.192 USER MOD Single : A 2 HIS : no HD1:sc= -0.286 X(o=-0.29,f=-0.29) USER MOD Single : A 3 SER OG : rot -140:sc= -0.753 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 58:sc= -2.41 USER MOD Single : A 9 THR OG1 : rot -170:sc= -0.693 USER MOD Single : A 14 THR OG1 : rot 64:sc= 0.0747 USER MOD Single : A 15 GLN : amide:sc= -7.09! C(o=-7.1!,f=-8.1!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= -0.167 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.934 K(o=-0.93,f=-2.9!) USER MOD Single : A 40 SER OG : rot -93:sc=-0.000714 USER MOD Single : A 41 SER OG : rot 150:sc= -3.46! USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot -43:sc= 0.663 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 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 -70:sc= 1.13 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= -0.378 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.618 -2.778 11.223 1.00 5.12 N ATOM 2 CA SER A 1 -3.176 -2.834 9.840 1.00 4.53 C ATOM 3 C SER A 1 -2.173 -3.976 9.658 1.00 3.60 C ATOM 4 O SER A 1 -1.085 -3.770 9.122 1.00 4.07 O ATOM 5 CB SER A 1 -2.554 -1.506 9.406 1.00 5.57 C ATOM 6 OG SER A 1 -3.302 -0.388 9.873 1.00 6.46 O ATOM 0 H1 SER A 1 -4.028 -1.842 11.419 1.00 5.12 H new ATOM 0 H2 SER A 1 -4.336 -3.512 11.388 1.00 5.12 H new ATOM 0 H3 SER A 1 -2.807 -2.939 11.854 1.00 5.12 H new ATOM 0 HA SER A 1 -4.046 -3.019 9.210 1.00 4.53 H new ATOM 0 HB2 SER A 1 -1.534 -1.443 9.784 1.00 5.57 H new ATOM 0 HB3 SER A 1 -2.493 -1.473 8.318 1.00 5.57 H new ATOM 0 HG SER A 1 -3.081 -0.216 10.812 1.00 6.46 H new ATOM 12 N HIS A 2 -2.574 -5.153 10.114 1.00 3.27 N ATOM 13 CA HIS A 2 -1.724 -6.326 10.009 1.00 3.01 C ATOM 14 C HIS A 2 -1.157 -6.423 8.591 1.00 2.55 C ATOM 15 O HIS A 2 -1.879 -6.221 7.614 1.00 2.80 O ATOM 16 CB HIS A 2 -2.482 -7.586 10.430 1.00 3.85 C ATOM 17 CG HIS A 2 -3.395 -7.385 11.617 1.00 4.35 C ATOM 18 ND1 HIS A 2 -2.937 -6.955 12.851 1.00 4.55 N ATOM 19 CD2 HIS A 2 -4.741 -7.559 11.745 1.00 5.46 C ATOM 20 CE1 HIS A 2 -3.970 -6.877 13.676 1.00 5.47 C ATOM 21 NE2 HIS A 2 -5.087 -7.253 12.990 1.00 5.92 N ATOM 0 H HIS A 2 -3.477 -5.320 10.558 1.00 3.27 H new ATOM 0 HA HIS A 2 -0.882 -6.232 10.695 1.00 3.01 H new ATOM 0 HB2 HIS A 2 -3.073 -7.941 9.586 1.00 3.85 H new ATOM 0 HB3 HIS A 2 -1.762 -8.369 10.667 1.00 3.85 H new ATOM 0 HD2 HIS A 2 -5.412 -7.890 10.966 1.00 5.46 H new ATOM 0 HE1 HIS A 2 -3.934 -6.570 14.711 1.00 5.47 H new ATOM 0 HE2 HIS A 2 -6.033 -7.293 13.371 1.00 5.92 H new ATOM 29 N SER A 3 0.129 -6.731 8.522 1.00 2.21 N ATOM 30 CA SER A 3 0.802 -6.857 7.240 1.00 1.93 C ATOM 31 C SER A 3 0.654 -5.560 6.443 1.00 1.53 C ATOM 32 O SER A 3 -0.221 -4.744 6.731 1.00 1.78 O ATOM 33 CB SER A 3 0.246 -8.037 6.440 1.00 2.39 C ATOM 34 OG SER A 3 -0.793 -8.715 7.142 1.00 3.13 O ATOM 0 H SER A 3 0.724 -6.897 9.334 1.00 2.21 H new ATOM 0 HA SER A 3 1.860 -7.044 7.425 1.00 1.93 H new ATOM 0 HB2 SER A 3 -0.136 -7.679 5.484 1.00 2.39 H new ATOM 0 HB3 SER A 3 1.052 -8.737 6.219 1.00 2.39 H new ATOM 0 HG SER A 3 -0.699 -9.682 7.011 1.00 3.13 H new ATOM 40 N VAL A 4 1.525 -5.408 5.455 1.00 1.44 N ATOM 41 CA VAL A 4 1.503 -4.222 4.614 1.00 1.19 C ATOM 42 C VAL A 4 2.557 -4.365 3.513 1.00 1.06 C ATOM 43 O VAL A 4 3.203 -3.388 3.139 1.00 1.75 O ATOM 44 CB VAL A 4 1.698 -2.969 5.470 1.00 1.60 C ATOM 45 CG1 VAL A 4 3.183 -2.632 5.617 1.00 2.25 C ATOM 46 CG2 VAL A 4 0.920 -1.785 4.892 1.00 2.03 C ATOM 0 H VAL A 4 2.250 -6.086 5.218 1.00 1.44 H new ATOM 0 HA VAL A 4 0.534 -4.117 4.126 1.00 1.19 H new ATOM 0 HB VAL A 4 1.302 -3.176 6.464 1.00 1.60 H new ATOM 0 HG11 VAL A 4 3.294 -1.737 6.230 1.00 2.25 H new ATOM 0 HG12 VAL A 4 3.700 -3.465 6.094 1.00 2.25 H new ATOM 0 HG13 VAL A 4 3.615 -2.453 4.632 1.00 2.25 H new ATOM 0 HG21 VAL A 4 1.075 -0.907 5.519 1.00 2.03 H new ATOM 0 HG22 VAL A 4 1.272 -1.577 3.882 1.00 2.03 H new ATOM 0 HG23 VAL A 4 -0.142 -2.027 4.863 1.00 2.03 H new ATOM 56 N LYS A 5 2.695 -5.589 3.025 1.00 0.90 N ATOM 57 CA LYS A 5 3.659 -5.871 1.975 1.00 0.87 C ATOM 58 C LYS A 5 3.134 -5.323 0.647 1.00 0.90 C ATOM 59 O LYS A 5 2.180 -4.545 0.625 1.00 1.08 O ATOM 60 CB LYS A 5 3.986 -7.365 1.937 1.00 1.10 C ATOM 61 CG LYS A 5 5.426 -7.622 2.387 1.00 1.61 C ATOM 62 CD LYS A 5 6.359 -7.775 1.182 1.00 2.36 C ATOM 63 CE LYS A 5 6.078 -9.080 0.435 1.00 2.32 C ATOM 64 NZ LYS A 5 7.163 -9.369 -0.529 1.00 3.04 N ATOM 0 H LYS A 5 2.156 -6.396 3.337 1.00 0.90 H new ATOM 0 HA LYS A 5 4.603 -5.366 2.178 1.00 0.87 H new ATOM 0 HB2 LYS A 5 3.297 -7.908 2.583 1.00 1.10 H new ATOM 0 HB3 LYS A 5 3.843 -7.747 0.926 1.00 1.10 H new ATOM 0 HG2 LYS A 5 5.767 -6.798 3.013 1.00 1.61 H new ATOM 0 HG3 LYS A 5 5.464 -8.524 2.998 1.00 1.61 H new ATOM 0 HD2 LYS A 5 6.228 -6.930 0.507 1.00 2.36 H new ATOM 0 HD3 LYS A 5 7.396 -7.759 1.516 1.00 2.36 H new ATOM 0 HE2 LYS A 5 5.987 -9.901 1.146 1.00 2.32 H new ATOM 0 HE3 LYS A 5 5.126 -9.007 -0.091 1.00 2.32 H new ATOM 0 HZ1 LYS A 5 6.957 -10.258 -1.028 1.00 3.04 H new ATOM 0 HZ2 LYS A 5 7.231 -8.593 -1.218 1.00 3.04 H new ATOM 0 HZ3 LYS A 5 8.065 -9.459 -0.020 1.00 3.04 H new ATOM 78 N ILE A 6 3.779 -5.748 -0.429 1.00 1.03 N ATOM 79 CA ILE A 6 3.390 -5.309 -1.758 1.00 1.13 C ATOM 80 C ILE A 6 2.292 -6.230 -2.294 1.00 0.94 C ATOM 81 O ILE A 6 2.581 -7.233 -2.945 1.00 1.28 O ATOM 82 CB ILE A 6 4.613 -5.215 -2.671 1.00 1.50 C ATOM 83 CG1 ILE A 6 5.550 -4.093 -2.220 1.00 1.80 C ATOM 84 CG2 ILE A 6 4.195 -5.058 -4.134 1.00 2.01 C ATOM 85 CD1 ILE A 6 6.786 -4.660 -1.518 1.00 1.85 C ATOM 0 H ILE A 6 4.569 -6.392 -0.407 1.00 1.03 H new ATOM 0 HA ILE A 6 2.972 -4.303 -1.719 1.00 1.13 H new ATOM 0 HB ILE A 6 5.169 -6.149 -2.593 1.00 1.50 H new ATOM 0 HG12 ILE A 6 5.857 -3.502 -3.083 1.00 1.80 H new ATOM 0 HG13 ILE A 6 5.020 -3.421 -1.545 1.00 1.80 H new ATOM 0 HG21 ILE A 6 5.084 -4.993 -4.761 1.00 2.01 H new ATOM 0 HG22 ILE A 6 3.599 -5.919 -4.437 1.00 2.01 H new ATOM 0 HG23 ILE A 6 3.604 -4.149 -4.248 1.00 2.01 H new ATOM 0 HD11 ILE A 6 7.436 -3.842 -1.208 1.00 1.85 H new ATOM 0 HD12 ILE A 6 6.477 -5.231 -0.642 1.00 1.85 H new ATOM 0 HD13 ILE A 6 7.327 -5.312 -2.204 1.00 1.85 H new ATOM 97 N TYR A 7 1.055 -5.859 -1.999 1.00 0.70 N ATOM 98 CA TYR A 7 -0.087 -6.639 -2.442 1.00 0.55 C ATOM 99 C TYR A 7 -1.017 -5.800 -3.320 1.00 0.47 C ATOM 100 O TYR A 7 -1.078 -4.579 -3.176 1.00 0.56 O ATOM 101 CB TYR A 7 -0.837 -7.048 -1.172 1.00 0.59 C ATOM 102 CG TYR A 7 0.014 -7.836 -0.175 1.00 0.96 C ATOM 103 CD1 TYR A 7 0.721 -8.945 -0.593 1.00 1.55 C ATOM 104 CD2 TYR A 7 0.076 -7.436 1.146 1.00 2.55 C ATOM 105 CE1 TYR A 7 1.521 -9.686 0.347 1.00 1.73 C ATOM 106 CE2 TYR A 7 0.876 -8.177 2.085 1.00 2.98 C ATOM 107 CZ TYR A 7 1.560 -9.266 1.639 1.00 1.94 C ATOM 108 OH TYR A 7 2.316 -9.965 2.528 1.00 2.44 O ATOM 0 H TYR A 7 0.819 -5.027 -1.458 1.00 0.70 H new ATOM 0 HA TYR A 7 0.240 -7.497 -3.030 1.00 0.55 H new ATOM 0 HB2 TYR A 7 -1.216 -6.152 -0.682 1.00 0.59 H new ATOM 0 HB3 TYR A 7 -1.702 -7.649 -1.451 1.00 0.59 H new ATOM 0 HD1 TYR A 7 0.674 -9.257 -1.626 1.00 1.55 H new ATOM 0 HD2 TYR A 7 -0.476 -6.567 1.474 1.00 2.55 H new ATOM 0 HE1 TYR A 7 2.078 -10.556 0.032 1.00 1.73 H new ATOM 0 HE2 TYR A 7 0.932 -7.876 3.121 1.00 2.98 H new ATOM 0 HH TYR A 7 3.246 -9.989 2.219 1.00 2.44 H new ATOM 118 N ASP A 8 -1.718 -6.486 -4.211 1.00 0.38 N ATOM 119 CA ASP A 8 -2.642 -5.819 -5.113 1.00 0.37 C ATOM 120 C ASP A 8 -4.000 -5.670 -4.425 1.00 0.48 C ATOM 121 O ASP A 8 -5.038 -5.931 -5.030 1.00 0.66 O ATOM 122 CB ASP A 8 -2.846 -6.632 -6.392 1.00 0.46 C ATOM 123 CG ASP A 8 -3.301 -8.077 -6.175 1.00 0.76 C ATOM 124 OD1 ASP A 8 -2.434 -8.894 -5.794 1.00 2.04 O ATOM 125 OD2 ASP A 8 -4.505 -8.332 -6.393 1.00 1.63 O ATOM 0 H ASP A 8 -1.665 -7.498 -4.328 1.00 0.38 H new ATOM 0 HA ASP A 8 -2.222 -4.846 -5.368 1.00 0.37 H new ATOM 0 HB2 ASP A 8 -3.584 -6.124 -7.013 1.00 0.46 H new ATOM 0 HB3 ASP A 8 -1.911 -6.642 -6.951 1.00 0.46 H new ATOM 130 N THR A 9 -3.949 -5.250 -3.169 1.00 0.52 N ATOM 131 CA THR A 9 -5.163 -5.063 -2.393 1.00 0.66 C ATOM 132 C THR A 9 -5.582 -3.591 -2.405 1.00 0.58 C ATOM 133 O THR A 9 -5.161 -2.815 -1.549 1.00 0.62 O ATOM 134 CB THR A 9 -4.914 -5.612 -0.987 1.00 0.83 C ATOM 135 OG1 THR A 9 -6.159 -5.429 -0.318 1.00 1.10 O ATOM 136 CG2 THR A 9 -3.932 -4.754 -0.188 1.00 0.90 C ATOM 0 H THR A 9 -3.086 -5.034 -2.670 1.00 0.52 H new ATOM 0 HA THR A 9 -5.999 -5.610 -2.828 1.00 0.66 H new ATOM 0 HB THR A 9 -4.531 -6.630 -1.058 1.00 0.83 H new ATOM 0 HG1 THR A 9 -6.046 -5.609 0.639 1.00 1.10 H new ATOM 0 HG21 THR A 9 -3.791 -5.188 0.802 1.00 0.90 H new ATOM 0 HG22 THR A 9 -2.975 -4.717 -0.708 1.00 0.90 H new ATOM 0 HG23 THR A 9 -4.329 -3.744 -0.088 1.00 0.90 H new ATOM 144 N CYS A 10 -6.407 -3.252 -3.386 1.00 0.56 N ATOM 145 CA CYS A 10 -6.887 -1.887 -3.520 1.00 0.50 C ATOM 146 C CYS A 10 -8.170 -1.910 -4.354 1.00 0.68 C ATOM 147 O CYS A 10 -8.185 -2.444 -5.462 1.00 1.03 O ATOM 148 CB CYS A 10 -5.825 -0.971 -4.132 1.00 0.32 C ATOM 149 SG CYS A 10 -6.046 0.809 -3.769 1.00 0.37 S ATOM 0 H CYS A 10 -6.755 -3.898 -4.094 1.00 0.56 H new ATOM 0 HA CYS A 10 -7.102 -1.476 -2.534 1.00 0.50 H new ATOM 0 HB2 CYS A 10 -4.845 -1.282 -3.771 1.00 0.32 H new ATOM 0 HB3 CYS A 10 -5.825 -1.110 -5.213 1.00 0.32 H new ATOM 154 N ILE A 11 -9.215 -1.324 -3.789 1.00 0.71 N ATOM 155 CA ILE A 11 -10.499 -1.270 -4.467 1.00 0.88 C ATOM 156 C ILE A 11 -10.660 0.095 -5.139 1.00 0.90 C ATOM 157 O ILE A 11 -11.694 0.376 -5.743 1.00 0.91 O ATOM 158 CB ILE A 11 -11.632 -1.615 -3.498 1.00 1.06 C ATOM 159 CG1 ILE A 11 -12.151 -0.359 -2.794 1.00 1.46 C ATOM 160 CG2 ILE A 11 -11.193 -2.690 -2.501 1.00 0.84 C ATOM 161 CD1 ILE A 11 -11.306 -0.033 -1.561 1.00 1.30 C ATOM 0 H ILE A 11 -9.199 -0.883 -2.870 1.00 0.71 H new ATOM 0 HA ILE A 11 -10.544 -2.021 -5.255 1.00 0.88 H new ATOM 0 HB ILE A 11 -12.460 -2.029 -4.073 1.00 1.06 H new ATOM 0 HG12 ILE A 11 -12.132 0.484 -3.485 1.00 1.46 H new ATOM 0 HG13 ILE A 11 -13.190 -0.506 -2.499 1.00 1.46 H new ATOM 0 HG21 ILE A 11 -12.017 -2.917 -1.824 1.00 0.84 H new ATOM 0 HG22 ILE A 11 -10.909 -3.593 -3.041 1.00 0.84 H new ATOM 0 HG23 ILE A 11 -10.341 -2.327 -1.927 1.00 0.84 H new ATOM 0 HD11 ILE A 11 -11.696 0.864 -1.079 1.00 1.30 H new ATOM 0 HD12 ILE A 11 -11.346 -0.868 -0.861 1.00 1.30 H new ATOM 0 HD13 ILE A 11 -10.273 0.138 -1.863 1.00 1.30 H new ATOM 173 N GLY A 12 -9.620 0.906 -5.015 1.00 1.18 N ATOM 174 CA GLY A 12 -9.632 2.234 -5.604 1.00 1.32 C ATOM 175 C GLY A 12 -9.615 3.314 -4.520 1.00 1.43 C ATOM 176 O GLY A 12 -9.636 4.505 -4.825 1.00 1.98 O ATOM 0 H GLY A 12 -8.763 0.669 -4.515 1.00 1.18 H new ATOM 0 HA2 GLY A 12 -8.767 2.354 -6.256 1.00 1.32 H new ATOM 0 HA3 GLY A 12 -10.519 2.352 -6.226 1.00 1.32 H new ATOM 180 N CYS A 13 -9.577 2.859 -3.276 1.00 1.24 N ATOM 181 CA CYS A 13 -9.557 3.771 -2.145 1.00 1.28 C ATOM 182 C CYS A 13 -8.108 4.189 -1.891 1.00 1.47 C ATOM 183 O CYS A 13 -7.178 3.467 -2.246 1.00 1.83 O ATOM 184 CB CYS A 13 -10.197 3.147 -0.903 1.00 1.23 C ATOM 185 SG CYS A 13 -9.248 3.372 0.644 1.00 1.02 S ATOM 0 H CYS A 13 -9.560 1.870 -3.027 1.00 1.24 H new ATOM 0 HA CYS A 13 -10.154 4.653 -2.376 1.00 1.28 H new ATOM 0 HB2 CYS A 13 -11.190 3.576 -0.769 1.00 1.23 H new ATOM 0 HB3 CYS A 13 -10.332 2.080 -1.078 1.00 1.23 H new ATOM 190 N THR A 14 -7.960 5.354 -1.277 1.00 1.53 N ATOM 191 CA THR A 14 -6.639 5.876 -0.971 1.00 1.76 C ATOM 192 C THR A 14 -6.553 6.277 0.503 1.00 1.29 C ATOM 193 O THR A 14 -6.386 7.453 0.822 1.00 1.81 O ATOM 194 CB THR A 14 -6.354 7.032 -1.932 1.00 2.68 C ATOM 195 OG1 THR A 14 -7.485 7.886 -1.793 1.00 2.81 O ATOM 196 CG2 THR A 14 -6.393 6.597 -3.398 1.00 4.33 C ATOM 0 H THR A 14 -8.733 5.951 -0.983 1.00 1.53 H new ATOM 0 HA THR A 14 -5.870 5.117 -1.115 1.00 1.76 H new ATOM 0 HB THR A 14 -5.377 7.459 -1.706 1.00 2.68 H new ATOM 0 HG1 THR A 14 -7.517 8.240 -0.880 1.00 2.81 H new ATOM 0 HG21 THR A 14 -6.184 7.455 -4.038 1.00 4.33 H new ATOM 0 HG22 THR A 14 -5.642 5.826 -3.569 1.00 4.33 H new ATOM 0 HG23 THR A 14 -7.381 6.200 -3.634 1.00 4.33 H new ATOM 204 N GLN A 15 -6.671 5.276 1.363 1.00 0.83 N ATOM 205 CA GLN A 15 -6.608 5.509 2.796 1.00 0.89 C ATOM 206 C GLN A 15 -5.197 5.233 3.317 1.00 1.04 C ATOM 207 O GLN A 15 -4.660 6.009 4.108 1.00 2.69 O ATOM 208 CB GLN A 15 -7.642 4.657 3.536 1.00 1.00 C ATOM 209 CG GLN A 15 -7.321 3.167 3.402 1.00 1.00 C ATOM 210 CD GLN A 15 -8.363 2.314 4.129 1.00 1.03 C ATOM 211 OE1 GLN A 15 -9.420 2.782 4.523 1.00 1.12 O ATOM 212 NE2 GLN A 15 -8.008 1.043 4.285 1.00 1.01 N ATOM 0 H GLN A 15 -6.810 4.302 1.095 1.00 0.83 H new ATOM 0 HA GLN A 15 -6.846 6.556 2.985 1.00 0.89 H new ATOM 0 HB2 GLN A 15 -7.661 4.935 4.590 1.00 1.00 H new ATOM 0 HB3 GLN A 15 -8.636 4.856 3.136 1.00 1.00 H new ATOM 0 HG2 GLN A 15 -7.291 2.891 2.348 1.00 1.00 H new ATOM 0 HG3 GLN A 15 -6.331 2.966 3.812 1.00 1.00 H new ATOM 0 HE21 GLN A 15 -7.109 0.718 3.931 1.00 1.01 H new ATOM 0 HE22 GLN A 15 -8.635 0.393 4.759 1.00 1.01 H new ATOM 221 N CYS A 16 -4.634 4.127 2.854 1.00 1.22 N ATOM 222 CA CYS A 16 -3.296 3.739 3.263 1.00 0.93 C ATOM 223 C CYS A 16 -2.294 4.376 2.299 1.00 0.88 C ATOM 224 O CYS A 16 -1.177 3.887 2.144 1.00 1.27 O ATOM 225 CB CYS A 16 -3.140 2.218 3.324 1.00 0.82 C ATOM 226 SG CYS A 16 -2.850 1.411 1.707 1.00 1.08 S ATOM 0 H CYS A 16 -5.081 3.486 2.198 1.00 1.22 H new ATOM 0 HA CYS A 16 -3.105 4.099 4.274 1.00 0.93 H new ATOM 0 HB2 CYS A 16 -2.309 1.978 3.988 1.00 0.82 H new ATOM 0 HB3 CYS A 16 -4.038 1.792 3.771 1.00 0.82 H new ATOM 231 N VAL A 17 -2.731 5.460 1.673 1.00 0.73 N ATOM 232 CA VAL A 17 -1.887 6.170 0.727 1.00 0.70 C ATOM 233 C VAL A 17 -1.741 7.626 1.174 1.00 0.67 C ATOM 234 O VAL A 17 -1.375 8.490 0.378 1.00 0.81 O ATOM 235 CB VAL A 17 -2.457 6.033 -0.686 1.00 0.68 C ATOM 236 CG1 VAL A 17 -1.389 6.339 -1.739 1.00 0.83 C ATOM 237 CG2 VAL A 17 -3.058 4.644 -0.903 1.00 1.04 C ATOM 0 H VAL A 17 -3.659 5.863 1.803 1.00 0.73 H new ATOM 0 HA VAL A 17 -0.888 5.735 0.704 1.00 0.70 H new ATOM 0 HB VAL A 17 -3.257 6.765 -0.797 1.00 0.68 H new ATOM 0 HG11 VAL A 17 -1.820 6.235 -2.735 1.00 0.83 H new ATOM 0 HG12 VAL A 17 -1.028 7.359 -1.605 1.00 0.83 H new ATOM 0 HG13 VAL A 17 -0.558 5.642 -1.628 1.00 0.83 H new ATOM 0 HG21 VAL A 17 -3.456 4.574 -1.915 1.00 1.04 H new ATOM 0 HG22 VAL A 17 -2.286 3.888 -0.763 1.00 1.04 H new ATOM 0 HG23 VAL A 17 -3.861 4.479 -0.185 1.00 1.04 H new ATOM 247 N ARG A 18 -2.032 7.852 2.446 1.00 0.60 N ATOM 248 CA ARG A 18 -1.937 9.189 3.009 1.00 0.60 C ATOM 249 C ARG A 18 -0.970 9.199 4.195 1.00 0.51 C ATOM 250 O ARG A 18 -0.130 10.089 4.308 1.00 0.53 O ATOM 251 CB ARG A 18 -3.306 9.690 3.474 1.00 0.78 C ATOM 252 CG ARG A 18 -3.846 10.765 2.527 1.00 0.93 C ATOM 253 CD ARG A 18 -4.401 10.139 1.246 1.00 1.14 C ATOM 254 NE ARG A 18 -3.801 10.793 0.062 1.00 1.25 N ATOM 255 CZ ARG A 18 -4.367 10.816 -1.152 1.00 1.85 C ATOM 256 NH1 ARG A 18 -5.552 10.220 -1.350 1.00 2.74 N ATOM 257 NH2 ARG A 18 -3.750 11.433 -2.169 1.00 2.00 N ATOM 0 H ARG A 18 -2.334 7.133 3.103 1.00 0.60 H new ATOM 0 HA ARG A 18 -1.566 9.851 2.227 1.00 0.60 H new ATOM 0 HB2 ARG A 18 -4.006 8.856 3.520 1.00 0.78 H new ATOM 0 HB3 ARG A 18 -3.226 10.095 4.483 1.00 0.78 H new ATOM 0 HG2 ARG A 18 -4.630 11.334 3.027 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -3.051 11.468 2.278 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -4.185 9.071 1.230 1.00 1.14 H new ATOM 0 HD3 ARG A 18 -5.486 10.245 1.220 1.00 1.14 H new ATOM 0 HE ARG A 18 -2.899 11.256 0.177 1.00 1.25 H new ATOM 0 HH11 ARG A 18 -6.022 9.750 -0.576 1.00 2.74 H new ATOM 0 HH12 ARG A 18 -5.983 10.237 -2.274 1.00 2.74 H new ATOM 0 HH21 ARG A 18 -2.848 11.886 -2.019 1.00 2.00 H new ATOM 0 HH22 ARG A 18 -4.182 11.450 -3.093 1.00 2.00 H new ATOM 271 N ALA A 19 -1.121 8.197 5.049 1.00 0.57 N ATOM 272 CA ALA A 19 -0.271 8.079 6.221 1.00 0.70 C ATOM 273 C ALA A 19 1.109 7.573 5.797 1.00 0.77 C ATOM 274 O ALA A 19 1.380 6.375 5.855 1.00 1.82 O ATOM 275 CB ALA A 19 -0.940 7.158 7.246 1.00 0.76 C ATOM 0 H ALA A 19 -1.819 7.460 4.952 1.00 0.57 H new ATOM 0 HA ALA A 19 -0.134 9.051 6.695 1.00 0.70 H new ATOM 0 HB1 ALA A 19 -0.303 7.069 8.126 1.00 0.76 H new ATOM 0 HB2 ALA A 19 -1.904 7.576 7.537 1.00 0.76 H new ATOM 0 HB3 ALA A 19 -1.090 6.172 6.806 1.00 0.76 H new ATOM 281 N CYS A 20 1.945 8.513 5.379 1.00 0.92 N ATOM 282 CA CYS A 20 3.291 8.177 4.945 1.00 0.81 C ATOM 283 C CYS A 20 4.009 9.473 4.564 1.00 0.95 C ATOM 284 O CYS A 20 3.809 10.002 3.472 1.00 1.04 O ATOM 285 CB CYS A 20 3.279 7.172 3.791 1.00 0.64 C ATOM 286 SG CYS A 20 4.909 6.445 3.391 1.00 0.60 S ATOM 0 H CYS A 20 1.717 9.506 5.332 1.00 0.92 H new ATOM 0 HA CYS A 20 3.828 7.690 5.759 1.00 0.81 H new ATOM 0 HB2 CYS A 20 2.588 6.366 4.037 1.00 0.64 H new ATOM 0 HB3 CYS A 20 2.889 7.666 2.901 1.00 0.64 H new ATOM 291 N PRO A 21 4.853 9.961 5.512 1.00 1.04 N ATOM 292 CA PRO A 21 5.603 11.186 5.288 1.00 1.22 C ATOM 293 C PRO A 21 6.768 10.946 4.324 1.00 1.21 C ATOM 294 O PRO A 21 6.993 11.737 3.409 1.00 1.55 O ATOM 295 CB PRO A 21 6.058 11.627 6.669 1.00 1.35 C ATOM 296 CG PRO A 21 5.946 10.400 7.557 1.00 1.26 C ATOM 297 CD PRO A 21 5.116 9.364 6.818 1.00 1.06 C ATOM 0 HA PRO A 21 5.006 11.964 4.813 1.00 1.22 H new ATOM 0 HB2 PRO A 21 7.083 11.998 6.643 1.00 1.35 H new ATOM 0 HB3 PRO A 21 5.435 12.439 7.045 1.00 1.35 H new ATOM 0 HG2 PRO A 21 6.935 10.004 7.787 1.00 1.26 H new ATOM 0 HG3 PRO A 21 5.477 10.658 8.507 1.00 1.26 H new ATOM 0 HD2 PRO A 21 5.655 8.421 6.721 1.00 1.06 H new ATOM 0 HD3 PRO A 21 4.189 9.148 7.349 1.00 1.06 H new ATOM 305 N LEU A 22 7.476 9.853 4.562 1.00 1.03 N ATOM 306 CA LEU A 22 8.611 9.499 3.727 1.00 1.08 C ATOM 307 C LEU A 22 8.140 9.325 2.281 1.00 1.08 C ATOM 308 O LEU A 22 7.933 10.307 1.570 1.00 1.59 O ATOM 309 CB LEU A 22 9.330 8.272 4.291 1.00 1.05 C ATOM 310 CG LEU A 22 9.976 8.448 5.666 1.00 0.92 C ATOM 311 CD1 LEU A 22 9.229 7.642 6.730 1.00 1.24 C ATOM 312 CD2 LEU A 22 11.465 8.097 5.622 1.00 1.39 C ATOM 0 H LEU A 22 7.286 9.200 5.322 1.00 1.03 H new ATOM 0 HA LEU A 22 9.349 10.301 3.729 1.00 1.08 H new ATOM 0 HB2 LEU A 22 8.615 7.451 4.350 1.00 1.05 H new ATOM 0 HB3 LEU A 22 10.103 7.971 3.584 1.00 1.05 H new ATOM 0 HG LEU A 22 9.901 9.499 5.946 1.00 0.92 H new ATOM 0 HD11 LEU A 22 9.709 7.785 7.698 1.00 1.24 H new ATOM 0 HD12 LEU A 22 8.195 7.982 6.784 1.00 1.24 H new ATOM 0 HD13 LEU A 22 9.250 6.584 6.467 1.00 1.24 H new ATOM 0 HD21 LEU A 22 11.900 8.231 6.613 1.00 1.39 H new ATOM 0 HD22 LEU A 22 11.585 7.060 5.310 1.00 1.39 H new ATOM 0 HD23 LEU A 22 11.972 8.750 4.912 1.00 1.39 H new ATOM 324 N ASP A 23 7.986 8.069 1.890 1.00 1.60 N ATOM 325 CA ASP A 23 7.543 7.753 0.542 1.00 1.73 C ATOM 326 C ASP A 23 7.568 6.237 0.343 1.00 1.53 C ATOM 327 O ASP A 23 8.481 5.704 -0.286 1.00 2.07 O ATOM 328 CB ASP A 23 8.468 8.382 -0.502 1.00 2.39 C ATOM 329 CG ASP A 23 7.784 8.799 -1.805 1.00 3.21 C ATOM 330 OD1 ASP A 23 6.551 8.999 -1.759 1.00 3.48 O ATOM 331 OD2 ASP A 23 8.508 8.910 -2.817 1.00 4.30 O ATOM 0 H ASP A 23 8.160 7.257 2.483 1.00 1.60 H new ATOM 0 HA ASP A 23 6.535 8.148 0.417 1.00 1.73 H new ATOM 0 HB2 ASP A 23 8.944 9.259 -0.063 1.00 2.39 H new ATOM 0 HB3 ASP A 23 9.261 7.673 -0.737 1.00 2.39 H new ATOM 336 N VAL A 24 6.554 5.583 0.893 1.00 1.00 N ATOM 337 CA VAL A 24 6.448 4.139 0.785 1.00 1.17 C ATOM 338 C VAL A 24 5.238 3.784 -0.082 1.00 1.08 C ATOM 339 O VAL A 24 5.381 3.519 -1.275 1.00 1.66 O ATOM 340 CB VAL A 24 6.389 3.512 2.179 1.00 1.26 C ATOM 341 CG1 VAL A 24 5.958 2.046 2.104 1.00 1.95 C ATOM 342 CG2 VAL A 24 7.731 3.652 2.900 1.00 1.63 C ATOM 0 H VAL A 24 5.799 6.028 1.415 1.00 1.00 H new ATOM 0 HA VAL A 24 7.331 3.727 0.296 1.00 1.17 H new ATOM 0 HB VAL A 24 5.639 4.052 2.757 1.00 1.26 H new ATOM 0 HG11 VAL A 24 5.924 1.625 3.109 1.00 1.95 H new ATOM 0 HG12 VAL A 24 4.969 1.980 1.650 1.00 1.95 H new ATOM 0 HG13 VAL A 24 6.673 1.487 1.500 1.00 1.95 H new ATOM 0 HG21 VAL A 24 7.662 3.198 3.889 1.00 1.63 H new ATOM 0 HG22 VAL A 24 8.508 3.150 2.324 1.00 1.63 H new ATOM 0 HG23 VAL A 24 7.981 4.708 3.002 1.00 1.63 H new ATOM 352 N LEU A 25 4.074 3.793 0.551 1.00 0.95 N ATOM 353 CA LEU A 25 2.840 3.475 -0.147 1.00 0.87 C ATOM 354 C LEU A 25 2.705 4.381 -1.372 1.00 0.76 C ATOM 355 O LEU A 25 2.168 5.485 -1.276 1.00 0.84 O ATOM 356 CB LEU A 25 1.648 3.552 0.809 1.00 0.89 C ATOM 357 CG LEU A 25 1.762 2.723 2.091 1.00 0.87 C ATOM 358 CD1 LEU A 25 1.681 3.615 3.330 1.00 1.12 C ATOM 359 CD2 LEU A 25 0.714 1.609 2.117 1.00 0.96 C ATOM 0 H LEU A 25 3.959 4.016 1.540 1.00 0.95 H new ATOM 0 HA LEU A 25 2.862 2.447 -0.510 1.00 0.87 H new ATOM 0 HB2 LEU A 25 1.497 4.595 1.087 1.00 0.89 H new ATOM 0 HB3 LEU A 25 0.755 3.233 0.271 1.00 0.89 H new ATOM 0 HG LEU A 25 2.741 2.245 2.103 1.00 0.87 H new ATOM 0 HD11 LEU A 25 1.765 3.001 4.227 1.00 1.12 H new ATOM 0 HD12 LEU A 25 2.494 4.340 3.310 1.00 1.12 H new ATOM 0 HD13 LEU A 25 0.726 4.141 3.338 1.00 1.12 H new ATOM 0 HD21 LEU A 25 0.816 1.035 3.038 1.00 0.96 H new ATOM 0 HD22 LEU A 25 -0.283 2.047 2.071 1.00 0.96 H new ATOM 0 HD23 LEU A 25 0.861 0.951 1.261 1.00 0.96 H new ATOM 371 N GLU A 26 3.200 3.883 -2.495 1.00 0.67 N ATOM 372 CA GLU A 26 3.140 4.634 -3.737 1.00 0.63 C ATOM 373 C GLU A 26 2.338 3.863 -4.786 1.00 0.51 C ATOM 374 O GLU A 26 1.722 2.844 -4.477 1.00 0.49 O ATOM 375 CB GLU A 26 4.545 4.957 -4.250 1.00 0.77 C ATOM 376 CG GLU A 26 5.296 5.856 -3.266 1.00 0.83 C ATOM 377 CD GLU A 26 4.772 7.293 -3.328 1.00 1.70 C ATOM 378 OE1 GLU A 26 5.137 7.989 -4.299 1.00 1.81 O ATOM 379 OE2 GLU A 26 4.018 7.662 -2.401 1.00 3.37 O ATOM 0 H GLU A 26 3.645 2.968 -2.571 1.00 0.67 H new ATOM 0 HA GLU A 26 2.633 5.579 -3.543 1.00 0.63 H new ATOM 0 HB2 GLU A 26 5.102 4.032 -4.401 1.00 0.77 H new ATOM 0 HB3 GLU A 26 4.477 5.450 -5.220 1.00 0.77 H new ATOM 0 HG2 GLU A 26 5.184 5.467 -2.254 1.00 0.83 H new ATOM 0 HG3 GLU A 26 6.361 5.843 -3.496 1.00 0.83 H new ATOM 386 N MET A 27 2.370 4.378 -6.007 1.00 0.55 N ATOM 387 CA MET A 27 1.653 3.751 -7.104 1.00 0.50 C ATOM 388 C MET A 27 2.535 2.726 -7.821 1.00 0.47 C ATOM 389 O MET A 27 3.680 3.018 -8.162 1.00 0.52 O ATOM 390 CB MET A 27 1.202 4.822 -8.098 1.00 0.62 C ATOM 391 CG MET A 27 2.403 5.578 -8.670 1.00 1.13 C ATOM 392 SD MET A 27 2.443 5.407 -10.446 1.00 1.70 S ATOM 393 CE MET A 27 2.182 7.106 -10.928 1.00 2.58 C ATOM 0 H MET A 27 2.882 5.223 -6.260 1.00 0.55 H new ATOM 0 HA MET A 27 0.785 3.233 -6.697 1.00 0.50 H new ATOM 0 HB2 MET A 27 0.640 4.358 -8.908 1.00 0.62 H new ATOM 0 HB3 MET A 27 0.529 5.522 -7.603 1.00 0.62 H new ATOM 0 HG2 MET A 27 2.342 6.632 -8.399 1.00 1.13 H new ATOM 0 HG3 MET A 27 3.326 5.191 -8.238 1.00 1.13 H new ATOM 0 HE1 MET A 27 2.179 7.179 -12.016 1.00 2.58 H new ATOM 0 HE2 MET A 27 1.225 7.452 -10.538 1.00 2.58 H new ATOM 0 HE3 MET A 27 2.983 7.726 -10.525 1.00 2.58 H new ATOM 403 N VAL A 28 1.968 1.546 -8.026 1.00 0.43 N ATOM 404 CA VAL A 28 2.688 0.477 -8.697 1.00 0.44 C ATOM 405 C VAL A 28 1.868 -0.015 -9.891 1.00 0.45 C ATOM 406 O VAL A 28 0.711 0.367 -10.052 1.00 0.45 O ATOM 407 CB VAL A 28 3.020 -0.636 -7.700 1.00 0.40 C ATOM 408 CG1 VAL A 28 3.311 -0.059 -6.313 1.00 0.45 C ATOM 409 CG2 VAL A 28 1.895 -1.671 -7.639 1.00 0.39 C ATOM 0 H VAL A 28 1.019 1.307 -7.739 1.00 0.43 H new ATOM 0 HA VAL A 28 3.639 0.842 -9.085 1.00 0.44 H new ATOM 0 HB VAL A 28 3.921 -1.141 -8.049 1.00 0.40 H new ATOM 0 HG11 VAL A 28 3.544 -0.870 -5.623 1.00 0.45 H new ATOM 0 HG12 VAL A 28 4.160 0.622 -6.373 1.00 0.45 H new ATOM 0 HG13 VAL A 28 2.436 0.483 -5.954 1.00 0.45 H new ATOM 0 HG21 VAL A 28 2.156 -2.451 -6.923 1.00 0.39 H new ATOM 0 HG22 VAL A 28 0.971 -1.186 -7.326 1.00 0.39 H new ATOM 0 HG23 VAL A 28 1.755 -2.115 -8.625 1.00 0.39 H new ATOM 419 N PRO A 29 2.517 -0.878 -10.718 1.00 0.50 N ATOM 420 CA PRO A 29 1.860 -1.427 -11.892 1.00 0.56 C ATOM 421 C PRO A 29 0.850 -2.507 -11.500 1.00 0.52 C ATOM 422 O PRO A 29 1.227 -3.556 -10.982 1.00 0.52 O ATOM 423 CB PRO A 29 2.988 -1.956 -12.762 1.00 0.64 C ATOM 424 CG PRO A 29 4.190 -2.105 -11.843 1.00 0.62 C ATOM 425 CD PRO A 29 3.888 -1.353 -10.557 1.00 0.54 C ATOM 0 HA PRO A 29 1.273 -0.684 -12.432 1.00 0.56 H new ATOM 0 HB2 PRO A 29 2.719 -2.912 -13.211 1.00 0.64 H new ATOM 0 HB3 PRO A 29 3.205 -1.269 -13.580 1.00 0.64 H new ATOM 0 HG2 PRO A 29 4.383 -3.157 -11.634 1.00 0.62 H new ATOM 0 HG3 PRO A 29 5.086 -1.705 -12.318 1.00 0.62 H new ATOM 0 HD2 PRO A 29 3.982 -2.003 -9.687 1.00 0.54 H new ATOM 0 HD3 PRO A 29 4.580 -0.523 -10.412 1.00 0.54 H new ATOM 433 N TRP A 30 -0.415 -2.213 -11.765 1.00 0.53 N ATOM 434 CA TRP A 30 -1.482 -3.146 -11.446 1.00 0.53 C ATOM 435 C TRP A 30 -2.427 -3.211 -12.648 1.00 0.69 C ATOM 436 O TRP A 30 -2.272 -2.455 -13.605 1.00 1.33 O ATOM 437 CB TRP A 30 -2.190 -2.748 -10.150 1.00 0.43 C ATOM 438 CG TRP A 30 -3.343 -3.675 -9.761 1.00 0.44 C ATOM 439 CD1 TRP A 30 -4.638 -3.363 -9.608 1.00 0.47 C ATOM 440 CD2 TRP A 30 -3.253 -5.087 -9.479 1.00 0.45 C ATOM 441 NE1 TRP A 30 -5.386 -4.466 -9.250 1.00 0.50 N ATOM 442 CE2 TRP A 30 -4.517 -5.549 -9.169 1.00 0.49 C ATOM 443 CE3 TRP A 30 -2.141 -5.948 -9.486 1.00 0.46 C ATOM 444 CZ2 TRP A 30 -4.788 -6.883 -8.843 1.00 0.54 C ATOM 445 CZ3 TRP A 30 -2.429 -7.278 -9.158 1.00 0.52 C ATOM 446 CH2 TRP A 30 -3.695 -7.758 -8.844 1.00 0.56 C ATOM 0 H TRP A 30 -0.724 -1.342 -12.197 1.00 0.53 H new ATOM 0 HA TRP A 30 -1.081 -4.143 -11.263 1.00 0.53 H new ATOM 0 HB2 TRP A 30 -1.461 -2.732 -9.340 1.00 0.43 H new ATOM 0 HB3 TRP A 30 -2.573 -1.733 -10.254 1.00 0.43 H new ATOM 0 HD1 TRP A 30 -5.045 -2.372 -9.748 1.00 0.47 H new ATOM 0 HE1 TRP A 30 -6.391 -4.484 -9.077 1.00 0.50 H new ATOM 0 HE3 TRP A 30 -1.144 -5.610 -9.726 1.00 0.46 H new ATOM 0 HZ2 TRP A 30 -5.786 -7.219 -8.604 1.00 0.54 H new ATOM 0 HZ3 TRP A 30 -1.609 -7.981 -9.148 1.00 0.52 H new ATOM 0 HH2 TRP A 30 -3.835 -8.801 -8.602 1.00 0.56 H new ATOM 457 N ASP A 31 -3.385 -4.122 -12.558 1.00 0.57 N ATOM 458 CA ASP A 31 -4.354 -4.296 -13.627 1.00 0.61 C ATOM 459 C ASP A 31 -5.736 -4.550 -13.019 1.00 0.72 C ATOM 460 O ASP A 31 -6.326 -5.609 -13.231 1.00 1.58 O ATOM 461 CB ASP A 31 -3.996 -5.496 -14.505 1.00 0.68 C ATOM 462 CG ASP A 31 -4.471 -5.398 -15.956 1.00 0.79 C ATOM 463 OD1 ASP A 31 -3.966 -4.496 -16.660 1.00 2.07 O ATOM 464 OD2 ASP A 31 -5.328 -6.228 -16.331 1.00 1.65 O ATOM 0 H ASP A 31 -3.511 -4.747 -11.762 1.00 0.57 H new ATOM 0 HA ASP A 31 -4.352 -3.391 -14.235 1.00 0.61 H new ATOM 0 HB2 ASP A 31 -2.913 -5.621 -14.500 1.00 0.68 H new ATOM 0 HB3 ASP A 31 -4.422 -6.394 -14.058 1.00 0.68 H new ATOM 469 N GLY A 32 -6.211 -3.562 -12.276 1.00 0.73 N ATOM 470 CA GLY A 32 -7.511 -3.665 -11.636 1.00 0.66 C ATOM 471 C GLY A 32 -8.088 -2.280 -11.339 1.00 0.66 C ATOM 472 O GLY A 32 -9.303 -2.088 -11.373 1.00 0.70 O ATOM 0 H GLY A 32 -5.719 -2.686 -12.103 1.00 0.73 H new ATOM 0 HA2 GLY A 32 -8.195 -4.217 -12.281 1.00 0.66 H new ATOM 0 HA3 GLY A 32 -7.420 -4.231 -10.709 1.00 0.66 H new ATOM 476 N CYS A 33 -7.190 -1.348 -11.054 1.00 0.69 N ATOM 477 CA CYS A 33 -7.594 0.015 -10.752 1.00 0.74 C ATOM 478 C CYS A 33 -7.966 0.708 -12.064 1.00 0.77 C ATOM 479 O CYS A 33 -7.719 0.174 -13.144 1.00 0.79 O ATOM 480 CB CYS A 33 -6.502 0.774 -9.995 1.00 0.81 C ATOM 481 SG CYS A 33 -7.168 1.422 -8.418 1.00 1.05 S ATOM 0 H CYS A 33 -6.183 -1.510 -11.026 1.00 0.69 H new ATOM 0 HA CYS A 33 -8.461 0.002 -10.091 1.00 0.74 H new ATOM 0 HB2 CYS A 33 -5.658 0.113 -9.798 1.00 0.81 H new ATOM 0 HB3 CYS A 33 -6.128 1.595 -10.606 1.00 0.81 H new ATOM 0 HG CYS A 33 -6.232 2.063 -7.782 1.00 1.05 H new ATOM 487 N LYS A 34 -8.552 1.888 -11.926 1.00 0.82 N ATOM 488 CA LYS A 34 -8.961 2.660 -13.087 1.00 0.88 C ATOM 489 C LYS A 34 -7.719 3.089 -13.872 1.00 0.91 C ATOM 490 O LYS A 34 -7.795 3.339 -15.073 1.00 1.00 O ATOM 491 CB LYS A 34 -9.857 3.827 -12.667 1.00 0.93 C ATOM 492 CG LYS A 34 -11.085 3.929 -13.573 1.00 1.11 C ATOM 493 CD LYS A 34 -10.827 4.880 -14.743 1.00 2.15 C ATOM 494 CE LYS A 34 -11.044 4.172 -16.083 1.00 2.73 C ATOM 495 NZ LYS A 34 -11.674 5.091 -17.057 1.00 3.68 N ATOM 0 H LYS A 34 -8.753 2.328 -11.028 1.00 0.82 H new ATOM 0 HA LYS A 34 -9.567 2.049 -13.756 1.00 0.88 H new ATOM 0 HB2 LYS A 34 -10.174 3.693 -11.633 1.00 0.93 H new ATOM 0 HB3 LYS A 34 -9.291 4.758 -12.709 1.00 0.93 H new ATOM 0 HG2 LYS A 34 -11.343 2.941 -13.953 1.00 1.11 H new ATOM 0 HG3 LYS A 34 -11.939 4.282 -12.995 1.00 1.11 H new ATOM 0 HD2 LYS A 34 -11.492 5.741 -14.670 1.00 2.15 H new ATOM 0 HD3 LYS A 34 -9.807 5.260 -14.689 1.00 2.15 H new ATOM 0 HE2 LYS A 34 -10.090 3.818 -16.473 1.00 2.73 H new ATOM 0 HE3 LYS A 34 -11.675 3.295 -15.940 1.00 2.73 H new ATOM 0 HZ1 LYS A 34 -11.815 4.596 -17.961 1.00 3.68 H new ATOM 0 HZ2 LYS A 34 -12.594 5.409 -16.690 1.00 3.68 H new ATOM 0 HZ3 LYS A 34 -11.057 5.915 -17.206 1.00 3.68 H new ATOM 509 N ALA A 35 -6.605 3.163 -13.158 1.00 0.87 N ATOM 510 CA ALA A 35 -5.349 3.558 -13.773 1.00 0.92 C ATOM 511 C ALA A 35 -4.382 2.372 -13.754 1.00 0.87 C ATOM 512 O ALA A 35 -3.167 2.557 -13.812 1.00 0.94 O ATOM 513 CB ALA A 35 -4.786 4.780 -13.043 1.00 0.95 C ATOM 0 H ALA A 35 -6.546 2.956 -12.161 1.00 0.87 H new ATOM 0 HA ALA A 35 -5.503 3.841 -14.814 1.00 0.92 H new ATOM 0 HB1 ALA A 35 -3.844 5.077 -13.504 1.00 0.95 H new ATOM 0 HB2 ALA A 35 -5.498 5.603 -13.109 1.00 0.95 H new ATOM 0 HB3 ALA A 35 -4.615 4.531 -11.996 1.00 0.95 H new ATOM 519 N GLY A 36 -4.957 1.182 -13.675 1.00 0.78 N ATOM 520 CA GLY A 36 -4.162 -0.034 -13.648 1.00 0.74 C ATOM 521 C GLY A 36 -2.910 0.148 -12.788 1.00 0.66 C ATOM 522 O GLY A 36 -1.801 -0.151 -13.228 1.00 0.71 O ATOM 0 H GLY A 36 -5.965 1.033 -13.629 1.00 0.78 H new ATOM 0 HA2 GLY A 36 -4.761 -0.856 -13.255 1.00 0.74 H new ATOM 0 HA3 GLY A 36 -3.874 -0.307 -14.663 1.00 0.74 H new ATOM 526 N GLN A 37 -3.130 0.638 -11.577 1.00 0.59 N ATOM 527 CA GLN A 37 -2.033 0.864 -10.650 1.00 0.53 C ATOM 528 C GLN A 37 -2.515 0.698 -9.207 1.00 0.45 C ATOM 529 O GLN A 37 -3.414 1.410 -8.763 1.00 0.51 O ATOM 530 CB GLN A 37 -1.410 2.245 -10.865 1.00 0.62 C ATOM 531 CG GLN A 37 -2.472 3.343 -10.788 1.00 0.69 C ATOM 532 CD GLN A 37 -2.257 4.228 -9.557 1.00 0.72 C ATOM 533 OE1 GLN A 37 -1.375 5.068 -9.512 1.00 0.78 O ATOM 534 NE2 GLN A 37 -3.112 3.991 -8.566 1.00 0.70 N ATOM 0 H GLN A 37 -4.051 0.885 -11.216 1.00 0.59 H new ATOM 0 HA GLN A 37 -1.261 0.119 -10.842 1.00 0.53 H new ATOM 0 HB2 GLN A 37 -0.642 2.423 -10.112 1.00 0.62 H new ATOM 0 HB3 GLN A 37 -0.917 2.278 -11.837 1.00 0.62 H new ATOM 0 HG2 GLN A 37 -2.435 3.953 -11.690 1.00 0.69 H new ATOM 0 HG3 GLN A 37 -3.464 2.893 -10.748 1.00 0.69 H new ATOM 0 HE21 GLN A 37 -3.827 3.272 -8.671 1.00 0.70 H new ATOM 0 HE22 GLN A 37 -3.052 4.529 -7.701 1.00 0.70 H new ATOM 543 N ILE A 38 -1.896 -0.247 -8.515 1.00 0.36 N ATOM 544 CA ILE A 38 -2.249 -0.516 -7.132 1.00 0.35 C ATOM 545 C ILE A 38 -1.297 0.249 -6.210 1.00 0.36 C ATOM 546 O ILE A 38 -0.122 0.420 -6.528 1.00 0.39 O ATOM 547 CB ILE A 38 -2.281 -2.023 -6.870 1.00 0.34 C ATOM 548 CG1 ILE A 38 -3.247 -2.361 -5.733 1.00 0.50 C ATOM 549 CG2 ILE A 38 -0.874 -2.564 -6.608 1.00 0.40 C ATOM 550 CD1 ILE A 38 -4.485 -3.087 -6.261 1.00 0.48 C ATOM 0 H ILE A 38 -1.151 -0.836 -8.887 1.00 0.36 H new ATOM 0 HA ILE A 38 -3.256 -0.158 -6.919 1.00 0.35 H new ATOM 0 HB ILE A 38 -2.654 -2.518 -7.767 1.00 0.34 H new ATOM 0 HG12 ILE A 38 -2.742 -2.985 -4.996 1.00 0.50 H new ATOM 0 HG13 ILE A 38 -3.548 -1.446 -5.223 1.00 0.50 H new ATOM 0 HG21 ILE A 38 -0.925 -3.637 -6.425 1.00 0.40 H new ATOM 0 HG22 ILE A 38 -0.243 -2.374 -7.477 1.00 0.40 H new ATOM 0 HG23 ILE A 38 -0.450 -2.067 -5.736 1.00 0.40 H new ATOM 0 HD11 ILE A 38 -5.154 -3.315 -5.432 1.00 0.48 H new ATOM 0 HD12 ILE A 38 -5.001 -2.450 -6.979 1.00 0.48 H new ATOM 0 HD13 ILE A 38 -4.183 -4.014 -6.749 1.00 0.48 H new ATOM 562 N ALA A 39 -1.843 0.688 -5.083 1.00 0.50 N ATOM 563 CA ALA A 39 -1.056 1.429 -4.113 1.00 0.56 C ATOM 564 C ALA A 39 -0.279 0.448 -3.235 1.00 0.53 C ATOM 565 O ALA A 39 -0.835 -0.136 -2.306 1.00 0.59 O ATOM 566 CB ALA A 39 -1.979 2.337 -3.295 1.00 0.70 C ATOM 0 H ALA A 39 -2.819 0.544 -4.822 1.00 0.50 H new ATOM 0 HA ALA A 39 -0.330 2.067 -4.616 1.00 0.56 H new ATOM 0 HB1 ALA A 39 -1.389 2.894 -2.567 1.00 0.70 H new ATOM 0 HB2 ALA A 39 -2.486 3.035 -3.961 1.00 0.70 H new ATOM 0 HB3 ALA A 39 -2.719 1.729 -2.774 1.00 0.70 H new ATOM 572 N SER A 40 0.997 0.295 -3.560 1.00 0.50 N ATOM 573 CA SER A 40 1.857 -0.606 -2.813 1.00 0.52 C ATOM 574 C SER A 40 3.203 0.066 -2.532 1.00 0.50 C ATOM 575 O SER A 40 3.377 1.252 -2.808 1.00 0.70 O ATOM 576 CB SER A 40 2.068 -1.920 -3.568 1.00 0.55 C ATOM 577 OG SER A 40 0.871 -2.689 -3.646 1.00 0.97 O ATOM 0 H SER A 40 1.455 0.780 -4.331 1.00 0.50 H new ATOM 0 HA SER A 40 1.368 -0.837 -1.866 1.00 0.52 H new ATOM 0 HB2 SER A 40 2.428 -1.706 -4.574 1.00 0.55 H new ATOM 0 HB3 SER A 40 2.842 -2.504 -3.070 1.00 0.55 H new ATOM 0 HG SER A 40 0.842 -3.325 -2.901 1.00 0.97 H new ATOM 583 N SER A 41 4.118 -0.719 -1.986 1.00 0.51 N ATOM 584 CA SER A 41 5.443 -0.215 -1.665 1.00 0.56 C ATOM 585 C SER A 41 6.494 -0.923 -2.521 1.00 0.76 C ATOM 586 O SER A 41 7.058 -1.935 -2.107 1.00 1.33 O ATOM 587 CB SER A 41 5.757 -0.398 -0.179 1.00 0.87 C ATOM 588 OG SER A 41 4.763 0.192 0.654 1.00 1.89 O ATOM 0 H SER A 41 3.969 -1.702 -1.757 1.00 0.51 H new ATOM 0 HA SER A 41 5.465 0.853 -1.884 1.00 0.56 H new ATOM 0 HB2 SER A 41 5.834 -1.462 0.047 1.00 0.87 H new ATOM 0 HB3 SER A 41 6.727 0.046 0.044 1.00 0.87 H new ATOM 0 HG SER A 41 4.701 -0.308 1.494 1.00 1.89 H new ATOM 594 N PRO A 42 6.733 -0.349 -3.730 1.00 0.73 N ATOM 595 CA PRO A 42 7.708 -0.915 -4.648 1.00 1.00 C ATOM 596 C PRO A 42 9.136 -0.615 -4.185 1.00 0.85 C ATOM 597 O PRO A 42 9.934 -1.531 -3.994 1.00 1.37 O ATOM 598 CB PRO A 42 7.380 -0.299 -5.998 1.00 1.44 C ATOM 599 CG PRO A 42 6.540 0.934 -5.701 1.00 1.61 C ATOM 600 CD PRO A 42 6.085 0.850 -4.253 1.00 1.14 C ATOM 0 HA PRO A 42 7.657 -2.003 -4.698 1.00 1.00 H new ATOM 0 HB2 PRO A 42 8.289 -0.032 -6.537 1.00 1.44 H new ATOM 0 HB3 PRO A 42 6.833 -1.002 -6.626 1.00 1.44 H new ATOM 0 HG2 PRO A 42 7.121 1.841 -5.866 1.00 1.61 H new ATOM 0 HG3 PRO A 42 5.680 0.980 -6.369 1.00 1.61 H new ATOM 0 HD2 PRO A 42 6.381 1.737 -3.693 1.00 1.14 H new ATOM 0 HD3 PRO A 42 5.000 0.776 -4.183 1.00 1.14 H new ATOM 608 N ARG A 43 9.412 0.670 -4.019 1.00 0.87 N ATOM 609 CA ARG A 43 10.729 1.100 -3.582 1.00 1.41 C ATOM 610 C ARG A 43 10.766 1.235 -2.059 1.00 1.33 C ATOM 611 O ARG A 43 10.645 2.338 -1.526 1.00 2.45 O ATOM 612 CB ARG A 43 11.109 2.441 -4.215 1.00 2.05 C ATOM 613 CG ARG A 43 10.850 2.427 -5.723 1.00 2.26 C ATOM 614 CD ARG A 43 11.976 1.707 -6.467 1.00 2.08 C ATOM 615 NE ARG A 43 11.574 0.316 -6.770 1.00 2.12 N ATOM 616 CZ ARG A 43 12.127 -0.433 -7.734 1.00 2.37 C ATOM 617 NH1 ARG A 43 13.108 0.071 -8.494 1.00 2.78 N ATOM 618 NH2 ARG A 43 11.698 -1.687 -7.938 1.00 2.84 N ATOM 0 H ARG A 43 8.747 1.427 -4.179 1.00 0.87 H new ATOM 0 HA ARG A 43 11.447 0.344 -3.900 1.00 1.41 H new ATOM 0 HB2 ARG A 43 10.534 3.242 -3.751 1.00 2.05 H new ATOM 0 HB3 ARG A 43 12.161 2.652 -4.025 1.00 2.05 H new ATOM 0 HG2 ARG A 43 9.900 1.933 -5.928 1.00 2.26 H new ATOM 0 HG3 ARG A 43 10.763 3.450 -6.090 1.00 2.26 H new ATOM 0 HD2 ARG A 43 12.209 2.236 -7.391 1.00 2.08 H new ATOM 0 HD3 ARG A 43 12.882 1.709 -5.861 1.00 2.08 H new ATOM 0 HE ARG A 43 10.829 -0.099 -6.210 1.00 2.12 H new ATOM 0 HH11 ARG A 43 13.434 1.025 -8.339 1.00 2.78 H new ATOM 0 HH12 ARG A 43 13.529 -0.499 -9.228 1.00 2.78 H new ATOM 0 HH21 ARG A 43 10.951 -2.071 -7.359 1.00 2.84 H new ATOM 0 HH22 ARG A 43 12.119 -2.257 -8.672 1.00 2.84 H new ATOM 632 N THR A 44 10.932 0.099 -1.399 1.00 0.69 N ATOM 633 CA THR A 44 10.986 0.076 0.053 1.00 0.73 C ATOM 634 C THR A 44 12.367 0.517 0.543 1.00 0.78 C ATOM 635 O THR A 44 12.650 0.470 1.739 1.00 0.82 O ATOM 636 CB THR A 44 10.596 -1.328 0.518 1.00 1.00 C ATOM 637 OG1 THR A 44 9.383 -1.602 -0.180 1.00 1.23 O ATOM 638 CG2 THR A 44 10.192 -1.364 1.994 1.00 1.15 C ATOM 0 H THR A 44 11.031 -0.814 -1.843 1.00 0.69 H new ATOM 0 HA THR A 44 10.281 0.785 0.486 1.00 0.73 H new ATOM 0 HB THR A 44 11.430 -2.010 0.352 1.00 1.00 H new ATOM 0 HG1 THR A 44 9.061 -2.495 0.062 1.00 1.23 H new ATOM 0 HG21 THR A 44 9.925 -2.383 2.273 1.00 1.15 H new ATOM 0 HG22 THR A 44 11.027 -1.027 2.608 1.00 1.15 H new ATOM 0 HG23 THR A 44 9.336 -0.708 2.153 1.00 1.15 H new ATOM 646 N GLU A 45 13.190 0.936 -0.407 1.00 0.93 N ATOM 647 CA GLU A 45 14.534 1.384 -0.087 1.00 1.11 C ATOM 648 C GLU A 45 14.511 2.303 1.136 1.00 1.11 C ATOM 649 O GLU A 45 15.455 2.318 1.923 1.00 1.24 O ATOM 650 CB GLU A 45 15.178 2.084 -1.287 1.00 1.29 C ATOM 651 CG GLU A 45 14.567 3.469 -1.507 1.00 1.42 C ATOM 652 CD GLU A 45 15.396 4.282 -2.504 1.00 1.71 C ATOM 653 OE1 GLU A 45 15.404 3.888 -3.689 1.00 2.36 O ATOM 654 OE2 GLU A 45 16.003 5.278 -2.056 1.00 2.41 O ATOM 0 H GLU A 45 12.952 0.975 -1.398 1.00 0.93 H new ATOM 0 HA GLU A 45 15.140 0.510 0.152 1.00 1.11 H new ATOM 0 HB2 GLU A 45 16.252 2.178 -1.124 1.00 1.29 H new ATOM 0 HB3 GLU A 45 15.043 1.477 -2.182 1.00 1.29 H new ATOM 0 HG2 GLU A 45 13.547 3.366 -1.876 1.00 1.42 H new ATOM 0 HG3 GLU A 45 14.510 4.000 -0.557 1.00 1.42 H new ATOM 661 N ASP A 46 13.421 3.048 1.255 1.00 1.03 N ATOM 662 CA ASP A 46 13.263 3.968 2.368 1.00 1.10 C ATOM 663 C ASP A 46 12.461 3.285 3.479 1.00 1.14 C ATOM 664 O ASP A 46 12.279 2.068 3.458 1.00 2.30 O ATOM 665 CB ASP A 46 12.500 5.224 1.941 1.00 1.38 C ATOM 666 CG ASP A 46 13.321 6.515 1.960 1.00 1.85 C ATOM 667 OD1 ASP A 46 13.473 7.075 3.068 1.00 2.78 O ATOM 668 OD2 ASP A 46 13.777 6.914 0.867 1.00 2.58 O ATOM 0 H ASP A 46 12.640 3.033 0.599 1.00 1.03 H new ATOM 0 HA ASP A 46 14.257 4.249 2.716 1.00 1.10 H new ATOM 0 HB2 ASP A 46 12.113 5.071 0.933 1.00 1.38 H new ATOM 0 HB3 ASP A 46 11.639 5.349 2.597 1.00 1.38 H new ATOM 673 N CYS A 47 12.003 4.096 4.420 1.00 0.96 N ATOM 674 CA CYS A 47 11.227 3.585 5.536 1.00 0.83 C ATOM 675 C CYS A 47 12.190 2.959 6.546 1.00 1.18 C ATOM 676 O CYS A 47 12.826 1.946 6.258 1.00 1.36 O ATOM 677 CB CYS A 47 10.159 2.590 5.074 1.00 0.83 C ATOM 678 SG CYS A 47 8.948 2.112 6.360 1.00 1.02 S ATOM 0 H CYS A 47 12.155 5.105 4.433 1.00 0.96 H new ATOM 0 HA CYS A 47 10.687 4.404 6.011 1.00 0.83 H new ATOM 0 HB2 CYS A 47 9.621 3.022 4.230 1.00 0.83 H new ATOM 0 HB3 CYS A 47 10.654 1.690 4.709 1.00 0.83 H new ATOM 683 N VAL A 48 12.268 3.588 7.710 1.00 1.52 N ATOM 684 CA VAL A 48 13.143 3.105 8.764 1.00 2.00 C ATOM 685 C VAL A 48 12.303 2.709 9.978 1.00 1.85 C ATOM 686 O VAL A 48 12.671 2.999 11.116 1.00 2.23 O ATOM 687 CB VAL A 48 14.202 4.161 9.089 1.00 2.45 C ATOM 688 CG1 VAL A 48 13.567 5.395 9.731 1.00 2.75 C ATOM 689 CG2 VAL A 48 15.298 3.580 9.986 1.00 3.32 C ATOM 0 H VAL A 48 11.739 4.428 7.946 1.00 1.52 H new ATOM 0 HA VAL A 48 13.680 2.215 8.436 1.00 2.00 H new ATOM 0 HB VAL A 48 14.664 4.471 8.152 1.00 2.45 H new ATOM 0 HG11 VAL A 48 14.341 6.130 9.952 1.00 2.75 H new ATOM 0 HG12 VAL A 48 12.840 5.829 9.044 1.00 2.75 H new ATOM 0 HG13 VAL A 48 13.066 5.107 10.655 1.00 2.75 H new ATOM 0 HG21 VAL A 48 16.038 4.351 10.202 1.00 3.32 H new ATOM 0 HG22 VAL A 48 14.857 3.229 10.919 1.00 3.32 H new ATOM 0 HG23 VAL A 48 15.781 2.746 9.477 1.00 3.32 H new ATOM 699 N GLY A 49 11.187 2.052 9.696 1.00 1.58 N ATOM 700 CA GLY A 49 10.290 1.612 10.751 1.00 1.71 C ATOM 701 C GLY A 49 9.542 2.798 11.365 1.00 1.28 C ATOM 702 O GLY A 49 9.962 3.339 12.387 1.00 1.44 O ATOM 0 H GLY A 49 10.884 1.814 8.752 1.00 1.58 H new ATOM 0 HA2 GLY A 49 9.574 0.895 10.349 1.00 1.71 H new ATOM 0 HA3 GLY A 49 10.858 1.096 11.525 1.00 1.71 H new ATOM 706 N CYS A 50 8.449 3.167 10.715 1.00 1.09 N ATOM 707 CA CYS A 50 7.639 4.279 11.185 1.00 0.96 C ATOM 708 C CYS A 50 6.165 3.889 11.056 1.00 1.36 C ATOM 709 O CYS A 50 5.666 3.690 9.949 1.00 2.37 O ATOM 710 CB CYS A 50 7.955 5.569 10.425 1.00 0.91 C ATOM 711 SG CYS A 50 6.532 6.311 9.547 1.00 0.87 S ATOM 0 H CYS A 50 8.105 2.717 9.867 1.00 1.09 H new ATOM 0 HA CYS A 50 7.870 4.483 12.230 1.00 0.96 H new ATOM 0 HB2 CYS A 50 8.351 6.301 11.129 1.00 0.91 H new ATOM 0 HB3 CYS A 50 8.744 5.364 9.701 1.00 0.91 H new ATOM 716 N LYS A 51 5.511 3.789 12.204 1.00 1.58 N ATOM 717 CA LYS A 51 4.105 3.426 12.234 1.00 1.91 C ATOM 718 C LYS A 51 3.362 4.184 11.132 1.00 1.68 C ATOM 719 O LYS A 51 3.320 3.739 9.987 1.00 3.60 O ATOM 720 CB LYS A 51 3.524 3.648 13.632 1.00 2.58 C ATOM 721 CG LYS A 51 3.540 2.351 14.445 1.00 3.51 C ATOM 722 CD LYS A 51 3.014 2.586 15.863 1.00 4.22 C ATOM 723 CE LYS A 51 3.433 1.450 16.797 1.00 5.23 C ATOM 724 NZ LYS A 51 3.486 1.924 18.198 1.00 6.03 N ATOM 0 H LYS A 51 5.929 3.953 13.120 1.00 1.58 H new ATOM 0 HA LYS A 51 3.982 2.363 12.028 1.00 1.91 H new ATOM 0 HB2 LYS A 51 4.100 4.414 14.151 1.00 2.58 H new ATOM 0 HB3 LYS A 51 2.502 4.018 13.550 1.00 2.58 H new ATOM 0 HG2 LYS A 51 2.929 1.598 13.947 1.00 3.51 H new ATOM 0 HG3 LYS A 51 4.556 1.959 14.490 1.00 3.51 H new ATOM 0 HD2 LYS A 51 3.394 3.534 16.244 1.00 4.22 H new ATOM 0 HD3 LYS A 51 1.927 2.664 15.844 1.00 4.22 H new ATOM 0 HE2 LYS A 51 2.728 0.623 16.713 1.00 5.23 H new ATOM 0 HE3 LYS A 51 4.409 1.068 16.499 1.00 5.23 H new ATOM 0 HZ1 LYS A 51 3.772 1.140 18.819 1.00 6.03 H new ATOM 0 HZ2 LYS A 51 4.176 2.698 18.277 1.00 6.03 H new ATOM 0 HZ3 LYS A 51 2.547 2.267 18.484 1.00 6.03 H new ATOM 738 N ARG A 52 2.794 5.318 11.518 1.00 1.18 N ATOM 739 CA ARG A 52 2.056 6.143 10.576 1.00 1.41 C ATOM 740 C ARG A 52 1.028 5.297 9.822 1.00 1.30 C ATOM 741 O ARG A 52 -0.120 5.182 10.248 1.00 2.23 O ATOM 742 CB ARG A 52 2.997 6.808 9.570 1.00 2.06 C ATOM 743 CG ARG A 52 3.467 8.171 10.078 1.00 2.97 C ATOM 744 CD ARG A 52 4.418 8.016 11.266 1.00 3.63 C ATOM 745 NE ARG A 52 3.984 8.888 12.380 1.00 4.05 N ATOM 746 CZ ARG A 52 4.296 8.677 13.666 1.00 4.85 C ATOM 747 NH1 ARG A 52 5.046 7.621 14.008 1.00 5.81 N ATOM 748 NH2 ARG A 52 3.857 9.521 14.609 1.00 5.33 N ATOM 0 H ARG A 52 2.830 5.684 12.469 1.00 1.18 H new ATOM 0 HA ARG A 52 1.545 6.920 11.145 1.00 1.41 H new ATOM 0 HB2 ARG A 52 3.859 6.165 9.393 1.00 2.06 H new ATOM 0 HB3 ARG A 52 2.487 6.928 8.614 1.00 2.06 H new ATOM 0 HG2 ARG A 52 3.969 8.709 9.274 1.00 2.97 H new ATOM 0 HG3 ARG A 52 2.605 8.770 10.373 1.00 2.97 H new ATOM 0 HD2 ARG A 52 4.437 6.977 11.593 1.00 3.63 H new ATOM 0 HD3 ARG A 52 5.433 8.274 10.966 1.00 3.63 H new ATOM 0 HE ARG A 52 3.411 9.701 12.155 1.00 4.05 H new ATOM 0 HH11 ARG A 52 5.379 6.978 13.290 1.00 5.81 H new ATOM 0 HH12 ARG A 52 5.284 7.460 14.987 1.00 5.81 H new ATOM 0 HH21 ARG A 52 3.285 10.324 14.348 1.00 5.33 H new ATOM 0 HH22 ARG A 52 4.095 9.360 15.588 1.00 5.33 H new ATOM 762 N CYS A 53 1.477 4.726 8.713 1.00 1.20 N ATOM 763 CA CYS A 53 0.611 3.894 7.895 1.00 0.91 C ATOM 764 C CYS A 53 -0.177 2.965 8.822 1.00 1.20 C ATOM 765 O CYS A 53 0.318 1.911 9.217 1.00 2.31 O ATOM 766 CB CYS A 53 1.404 3.114 6.845 1.00 0.67 C ATOM 767 SG CYS A 53 2.794 2.127 7.508 1.00 0.75 S ATOM 0 H CYS A 53 2.430 4.824 8.362 1.00 1.20 H new ATOM 0 HA CYS A 53 -0.083 4.523 7.337 1.00 0.91 H new ATOM 0 HB2 CYS A 53 0.722 2.447 6.318 1.00 0.67 H new ATOM 0 HB3 CYS A 53 1.795 3.817 6.109 1.00 0.67 H new ATOM 772 N GLU A 54 -1.390 3.391 9.142 1.00 1.88 N ATOM 773 CA GLU A 54 -2.251 2.611 10.013 1.00 2.09 C ATOM 774 C GLU A 54 -3.695 2.653 9.509 1.00 2.18 C ATOM 775 O GLU A 54 -4.593 3.096 10.223 1.00 2.83 O ATOM 776 CB GLU A 54 -2.161 3.105 11.458 1.00 2.35 C ATOM 777 CG GLU A 54 -1.365 2.126 12.324 1.00 2.17 C ATOM 778 CD GLU A 54 -2.078 1.862 13.651 1.00 2.40 C ATOM 779 OE1 GLU A 54 -3.190 1.293 13.595 1.00 3.05 O ATOM 780 OE2 GLU A 54 -1.496 2.235 14.692 1.00 3.06 O ATOM 0 H GLU A 54 -1.797 4.267 8.813 1.00 1.88 H new ATOM 0 HA GLU A 54 -1.910 1.576 9.995 1.00 2.09 H new ATOM 0 HB2 GLU A 54 -1.686 4.086 11.482 1.00 2.35 H new ATOM 0 HB3 GLU A 54 -3.164 3.226 11.868 1.00 2.35 H new ATOM 0 HG2 GLU A 54 -1.230 1.187 11.787 1.00 2.17 H new ATOM 0 HG3 GLU A 54 -0.371 2.530 12.515 1.00 2.17 H new ATOM 787 N THR A 55 -3.874 2.186 8.282 1.00 1.65 N ATOM 788 CA THR A 55 -5.194 2.164 7.674 1.00 1.71 C ATOM 789 C THR A 55 -5.193 1.273 6.431 1.00 1.75 C ATOM 790 O THR A 55 -5.856 1.580 5.441 1.00 2.50 O ATOM 791 CB THR A 55 -5.604 3.609 7.385 1.00 1.79 C ATOM 792 OG1 THR A 55 -6.950 3.503 6.927 1.00 2.68 O ATOM 793 CG2 THR A 55 -4.851 4.206 6.194 1.00 1.62 C ATOM 0 H THR A 55 -3.127 1.820 7.692 1.00 1.65 H new ATOM 0 HA THR A 55 -5.933 1.729 8.347 1.00 1.71 H new ATOM 0 HB THR A 55 -5.425 4.220 8.270 1.00 1.79 H new ATOM 0 HG1 THR A 55 -7.024 2.753 6.301 1.00 2.68 H new ATOM 0 HG21 THR A 55 -5.180 5.232 6.033 1.00 1.62 H new ATOM 0 HG22 THR A 55 -3.780 4.196 6.398 1.00 1.62 H new ATOM 0 HG23 THR A 55 -5.055 3.615 5.301 1.00 1.62 H new ATOM 801 N ALA A 56 -4.441 0.185 6.522 1.00 1.60 N ATOM 802 CA ALA A 56 -4.346 -0.753 5.417 1.00 1.67 C ATOM 803 C ALA A 56 -5.748 -1.237 5.042 1.00 1.85 C ATOM 804 O ALA A 56 -6.736 -0.813 5.640 1.00 3.52 O ATOM 805 CB ALA A 56 -3.416 -1.904 5.803 1.00 1.72 C ATOM 0 H ALA A 56 -3.892 -0.067 7.344 1.00 1.60 H new ATOM 0 HA ALA A 56 -3.919 -0.269 4.539 1.00 1.67 H new ATOM 0 HB1 ALA A 56 -3.345 -2.608 4.974 1.00 1.72 H new ATOM 0 HB2 ALA A 56 -2.425 -1.511 6.031 1.00 1.72 H new ATOM 0 HB3 ALA A 56 -3.814 -2.415 6.680 1.00 1.72 H new ATOM 811 N CYS A 57 -5.791 -2.119 4.053 1.00 0.87 N ATOM 812 CA CYS A 57 -7.056 -2.665 3.591 1.00 0.87 C ATOM 813 C CYS A 57 -7.526 -3.710 4.605 1.00 1.07 C ATOM 814 O CYS A 57 -6.807 -4.032 5.550 1.00 1.24 O ATOM 815 CB CYS A 57 -6.939 -3.249 2.182 1.00 0.73 C ATOM 816 SG CYS A 57 -7.983 -2.427 0.924 1.00 0.82 S ATOM 0 H CYS A 57 -4.970 -2.469 3.559 1.00 0.87 H new ATOM 0 HA CYS A 57 -7.796 -1.868 3.522 1.00 0.87 H new ATOM 0 HB2 CYS A 57 -5.898 -3.191 1.865 1.00 0.73 H new ATOM 0 HB3 CYS A 57 -7.202 -4.306 2.219 1.00 0.73 H new ATOM 821 N PRO A 58 -8.762 -4.226 4.368 1.00 1.51 N ATOM 822 CA PRO A 58 -9.337 -5.228 5.248 1.00 1.85 C ATOM 823 C PRO A 58 -8.685 -6.595 5.023 1.00 1.85 C ATOM 824 O PRO A 58 -7.739 -6.714 4.244 1.00 2.99 O ATOM 825 CB PRO A 58 -10.825 -5.221 4.936 1.00 2.56 C ATOM 826 CG PRO A 58 -10.961 -4.553 3.577 1.00 2.70 C ATOM 827 CD PRO A 58 -9.642 -3.869 3.258 1.00 2.01 C ATOM 0 HA PRO A 58 -9.164 -5.010 6.302 1.00 1.85 H new ATOM 0 HB2 PRO A 58 -11.225 -6.235 4.915 1.00 2.56 H new ATOM 0 HB3 PRO A 58 -11.382 -4.675 5.698 1.00 2.56 H new ATOM 0 HG2 PRO A 58 -11.203 -5.291 2.812 1.00 2.70 H new ATOM 0 HG3 PRO A 58 -11.774 -3.827 3.588 1.00 2.70 H new ATOM 0 HD2 PRO A 58 -9.238 -4.212 2.306 1.00 2.01 H new ATOM 0 HD3 PRO A 58 -9.764 -2.789 3.181 1.00 2.01 H new ATOM 835 N THR A 59 -9.217 -7.590 5.716 1.00 2.07 N ATOM 836 CA THR A 59 -8.700 -8.942 5.601 1.00 2.15 C ATOM 837 C THR A 59 -9.158 -9.579 4.287 1.00 2.22 C ATOM 838 O THR A 59 -8.696 -10.659 3.922 1.00 3.25 O ATOM 839 CB THR A 59 -9.141 -9.724 6.841 1.00 2.69 C ATOM 840 OG1 THR A 59 -8.472 -9.072 7.918 1.00 3.21 O ATOM 841 CG2 THR A 59 -8.582 -11.149 6.864 1.00 3.52 C ATOM 0 H THR A 59 -10.001 -7.487 6.360 1.00 2.07 H new ATOM 0 HA THR A 59 -7.611 -8.947 5.566 1.00 2.15 H new ATOM 0 HB THR A 59 -10.230 -9.760 6.879 1.00 2.69 H new ATOM 0 HG1 THR A 59 -8.703 -9.514 8.762 1.00 3.21 H new ATOM 0 HG21 THR A 59 -8.925 -11.660 7.764 1.00 3.52 H new ATOM 0 HG22 THR A 59 -8.930 -11.691 5.984 1.00 3.52 H new ATOM 0 HG23 THR A 59 -7.493 -11.113 6.860 1.00 3.52 H new ATOM 849 N ASP A 60 -10.060 -8.882 3.612 1.00 1.65 N ATOM 850 CA ASP A 60 -10.585 -9.365 2.346 1.00 1.81 C ATOM 851 C ASP A 60 -9.422 -9.728 1.422 1.00 1.41 C ATOM 852 O ASP A 60 -9.583 -10.528 0.500 1.00 1.54 O ATOM 853 CB ASP A 60 -11.423 -8.290 1.651 1.00 2.08 C ATOM 854 CG ASP A 60 -12.914 -8.612 1.526 1.00 2.84 C ATOM 855 OD1 ASP A 60 -13.228 -9.559 0.774 1.00 3.76 O ATOM 856 OD2 ASP A 60 -13.705 -7.904 2.187 1.00 3.36 O ATOM 0 H ASP A 60 -10.441 -7.987 3.918 1.00 1.65 H new ATOM 0 HA ASP A 60 -11.211 -10.234 2.550 1.00 1.81 H new ATOM 0 HB2 ASP A 60 -11.314 -7.354 2.199 1.00 2.08 H new ATOM 0 HB3 ASP A 60 -11.018 -8.124 0.653 1.00 2.08 H new ATOM 861 N PHE A 61 -8.277 -9.125 1.700 1.00 1.13 N ATOM 862 CA PHE A 61 -7.086 -9.375 0.904 1.00 1.00 C ATOM 863 C PHE A 61 -5.845 -9.481 1.793 1.00 1.03 C ATOM 864 O PHE A 61 -5.120 -10.474 1.736 1.00 1.52 O ATOM 865 CB PHE A 61 -6.921 -8.183 -0.041 1.00 1.02 C ATOM 866 CG PHE A 61 -7.336 -8.472 -1.485 1.00 1.21 C ATOM 867 CD1 PHE A 61 -6.773 -9.510 -2.160 1.00 2.26 C ATOM 868 CD2 PHE A 61 -8.269 -7.690 -2.094 1.00 1.80 C ATOM 869 CE1 PHE A 61 -7.159 -9.778 -3.500 1.00 2.61 C ATOM 870 CE2 PHE A 61 -8.654 -7.959 -3.434 1.00 2.02 C ATOM 871 CZ PHE A 61 -8.091 -8.997 -4.109 1.00 1.98 C ATOM 0 H PHE A 61 -8.147 -8.463 2.465 1.00 1.13 H new ATOM 0 HA PHE A 61 -7.192 -10.314 0.360 1.00 1.00 H new ATOM 0 HB2 PHE A 61 -7.512 -7.349 0.336 1.00 1.02 H new ATOM 0 HB3 PHE A 61 -5.878 -7.865 -0.030 1.00 1.02 H new ATOM 0 HD1 PHE A 61 -6.033 -10.130 -1.677 1.00 2.26 H new ATOM 0 HD2 PHE A 61 -8.716 -6.866 -1.558 1.00 1.80 H new ATOM 0 HE1 PHE A 61 -6.712 -10.602 -4.036 1.00 2.61 H new ATOM 0 HE2 PHE A 61 -9.394 -7.339 -3.918 1.00 2.02 H new ATOM 0 HZ PHE A 61 -8.384 -9.201 -5.128 1.00 1.98 H new ATOM 881 N LEU A 62 -5.638 -8.445 2.591 1.00 1.04 N ATOM 882 CA LEU A 62 -4.497 -8.409 3.491 1.00 1.27 C ATOM 883 C LEU A 62 -4.535 -9.637 4.404 1.00 1.29 C ATOM 884 O LEU A 62 -5.298 -10.571 4.163 1.00 1.70 O ATOM 885 CB LEU A 62 -4.453 -7.081 4.248 1.00 1.73 C ATOM 886 CG LEU A 62 -3.446 -6.050 3.736 1.00 1.60 C ATOM 887 CD1 LEU A 62 -3.813 -4.643 4.211 1.00 2.71 C ATOM 888 CD2 LEU A 62 -2.019 -6.434 4.132 1.00 2.29 C ATOM 0 H LEU A 62 -6.241 -7.623 2.634 1.00 1.04 H new ATOM 0 HA LEU A 62 -3.565 -8.458 2.927 1.00 1.27 H new ATOM 0 HB2 LEU A 62 -5.447 -6.635 4.217 1.00 1.73 H new ATOM 0 HB3 LEU A 62 -4.229 -7.289 5.294 1.00 1.73 H new ATOM 0 HG LEU A 62 -3.487 -6.044 2.647 1.00 1.60 H new ATOM 0 HD11 LEU A 62 -3.081 -3.929 3.833 1.00 2.71 H new ATOM 0 HD12 LEU A 62 -4.803 -4.380 3.838 1.00 2.71 H new ATOM 0 HD13 LEU A 62 -3.817 -4.616 5.301 1.00 2.71 H new ATOM 0 HD21 LEU A 62 -1.323 -5.684 3.756 1.00 2.29 H new ATOM 0 HD22 LEU A 62 -1.944 -6.486 5.218 1.00 2.29 H new ATOM 0 HD23 LEU A 62 -1.772 -7.406 3.705 1.00 2.29 H new ATOM 900 N SER A 63 -3.700 -9.595 5.433 1.00 2.29 N ATOM 901 CA SER A 63 -3.628 -10.692 6.383 1.00 2.67 C ATOM 902 C SER A 63 -3.025 -11.927 5.711 1.00 1.59 C ATOM 903 O SER A 63 -3.715 -12.924 5.502 1.00 2.31 O ATOM 904 CB SER A 63 -5.010 -11.020 6.952 1.00 4.18 C ATOM 905 OG SER A 63 -4.931 -11.888 8.079 1.00 5.27 O ATOM 0 H SER A 63 -3.068 -8.819 5.629 1.00 2.29 H new ATOM 0 HA SER A 63 -2.987 -10.386 7.210 1.00 2.67 H new ATOM 0 HB2 SER A 63 -5.512 -10.096 7.240 1.00 4.18 H new ATOM 0 HB3 SER A 63 -5.620 -11.486 6.178 1.00 4.18 H new ATOM 0 HG SER A 63 -5.833 -12.072 8.414 1.00 5.27 H new ATOM 911 N ILE A 64 -1.744 -11.820 5.391 1.00 1.62 N ATOM 912 CA ILE A 64 -1.039 -12.917 4.746 1.00 2.34 C ATOM 913 C ILE A 64 0.349 -13.063 5.374 1.00 1.86 C ATOM 914 O ILE A 64 0.745 -14.161 5.763 1.00 2.19 O ATOM 915 CB ILE A 64 -1.011 -12.717 3.231 1.00 3.88 C ATOM 916 CG1 ILE A 64 -0.400 -13.932 2.529 1.00 5.01 C ATOM 917 CG2 ILE A 64 -0.289 -11.419 2.861 1.00 5.02 C ATOM 918 CD1 ILE A 64 -0.966 -14.092 1.117 1.00 6.27 C ATOM 0 H ILE A 64 -1.175 -10.991 5.566 1.00 1.62 H new ATOM 0 HA ILE A 64 -1.564 -13.858 4.910 1.00 2.34 H new ATOM 0 HB ILE A 64 -2.039 -12.624 2.880 1.00 3.88 H new ATOM 0 HG12 ILE A 64 0.683 -13.821 2.480 1.00 5.01 H new ATOM 0 HG13 ILE A 64 -0.602 -14.832 3.110 1.00 5.01 H new ATOM 0 HG21 ILE A 64 -0.284 -11.302 1.777 1.00 5.02 H new ATOM 0 HG22 ILE A 64 -0.805 -10.573 3.315 1.00 5.02 H new ATOM 0 HG23 ILE A 64 0.737 -11.456 3.227 1.00 5.02 H new ATOM 0 HD11 ILE A 64 -0.515 -14.963 0.641 1.00 6.27 H new ATOM 0 HD12 ILE A 64 -2.046 -14.227 1.171 1.00 6.27 H new ATOM 0 HD13 ILE A 64 -0.741 -13.201 0.531 1.00 6.27 H new ATOM 930 N ARG A 65 1.048 -11.941 5.454 1.00 1.42 N ATOM 931 CA ARG A 65 2.384 -11.931 6.027 1.00 1.16 C ATOM 932 C ARG A 65 2.547 -10.739 6.972 1.00 1.31 C ATOM 933 O ARG A 65 3.007 -9.675 6.562 1.00 2.56 O ATOM 934 CB ARG A 65 3.452 -11.857 4.935 1.00 1.48 C ATOM 935 CG ARG A 65 3.746 -13.243 4.359 1.00 1.94 C ATOM 936 CD ARG A 65 5.184 -13.669 4.663 1.00 2.51 C ATOM 937 NE ARG A 65 5.535 -14.869 3.871 1.00 2.90 N ATOM 938 CZ ARG A 65 6.272 -14.843 2.752 1.00 3.19 C ATOM 939 NH1 ARG A 65 6.743 -13.677 2.288 1.00 3.67 N ATOM 940 NH2 ARG A 65 6.540 -15.981 2.100 1.00 3.92 N ATOM 0 H ARG A 65 0.715 -11.032 5.132 1.00 1.42 H new ATOM 0 HA ARG A 65 2.513 -12.860 6.582 1.00 1.16 H new ATOM 0 HB2 ARG A 65 3.117 -11.192 4.139 1.00 1.48 H new ATOM 0 HB3 ARG A 65 4.367 -11.428 5.345 1.00 1.48 H new ATOM 0 HG2 ARG A 65 3.051 -13.970 4.779 1.00 1.94 H new ATOM 0 HG3 ARG A 65 3.586 -13.234 3.281 1.00 1.94 H new ATOM 0 HD2 ARG A 65 5.870 -12.855 4.429 1.00 2.51 H new ATOM 0 HD3 ARG A 65 5.292 -13.881 5.727 1.00 2.51 H new ATOM 0 HE ARG A 65 5.194 -15.773 4.198 1.00 2.90 H new ATOM 0 HH11 ARG A 65 6.540 -12.811 2.787 1.00 3.67 H new ATOM 0 HH12 ARG A 65 7.304 -13.656 1.436 1.00 3.67 H new ATOM 0 HH21 ARG A 65 6.183 -16.868 2.455 1.00 3.92 H new ATOM 0 HH22 ARG A 65 7.101 -15.961 1.248 1.00 3.92 H new ATOM 954 N VAL A 66 2.160 -10.957 8.222 1.00 1.36 N ATOM 955 CA VAL A 66 2.258 -9.915 9.228 1.00 1.55 C ATOM 956 C VAL A 66 3.585 -9.172 9.059 1.00 1.55 C ATOM 957 O VAL A 66 4.624 -9.792 8.840 1.00 2.12 O ATOM 958 CB VAL A 66 2.083 -10.517 10.624 1.00 2.24 C ATOM 959 CG1 VAL A 66 2.368 -9.478 11.709 1.00 3.23 C ATOM 960 CG2 VAL A 66 0.685 -11.115 10.792 1.00 3.03 C ATOM 0 H VAL A 66 1.778 -11.841 8.559 1.00 1.36 H new ATOM 0 HA VAL A 66 1.458 -9.185 9.101 1.00 1.55 H new ATOM 0 HB VAL A 66 2.808 -11.323 10.734 1.00 2.24 H new ATOM 0 HG11 VAL A 66 2.236 -9.932 12.691 1.00 3.23 H new ATOM 0 HG12 VAL A 66 3.393 -9.120 11.609 1.00 3.23 H new ATOM 0 HG13 VAL A 66 1.679 -8.641 11.601 1.00 3.23 H new ATOM 0 HG21 VAL A 66 0.587 -11.536 11.793 1.00 3.03 H new ATOM 0 HG22 VAL A 66 -0.064 -10.335 10.652 1.00 3.03 H new ATOM 0 HG23 VAL A 66 0.534 -11.901 10.052 1.00 3.03 H new ATOM 970 N TYR A 67 3.506 -7.853 9.169 1.00 1.30 N ATOM 971 CA TYR A 67 4.688 -7.020 9.031 1.00 1.62 C ATOM 972 C TYR A 67 4.630 -5.825 9.986 1.00 1.62 C ATOM 973 O TYR A 67 5.591 -5.553 10.704 1.00 2.13 O ATOM 974 CB TYR A 67 4.677 -6.507 7.590 1.00 1.96 C ATOM 975 CG TYR A 67 5.939 -6.853 6.796 1.00 2.19 C ATOM 976 CD1 TYR A 67 7.099 -6.134 6.998 1.00 3.16 C ATOM 977 CD2 TYR A 67 5.915 -7.883 5.878 1.00 2.49 C ATOM 978 CE1 TYR A 67 8.286 -6.460 6.252 1.00 3.73 C ATOM 979 CE2 TYR A 67 7.103 -8.209 5.131 1.00 2.88 C ATOM 980 CZ TYR A 67 8.230 -7.481 5.355 1.00 3.25 C ATOM 981 OH TYR A 67 9.351 -7.789 4.650 1.00 3.91 O ATOM 0 H TYR A 67 2.642 -7.342 9.352 1.00 1.30 H new ATOM 0 HA TYR A 67 5.588 -7.589 9.265 1.00 1.62 H new ATOM 0 HB2 TYR A 67 3.811 -6.921 7.074 1.00 1.96 H new ATOM 0 HB3 TYR A 67 4.553 -5.424 7.602 1.00 1.96 H new ATOM 0 HD1 TYR A 67 7.116 -5.327 7.715 1.00 3.16 H new ATOM 0 HD2 TYR A 67 5.006 -8.444 5.720 1.00 2.49 H new ATOM 0 HE1 TYR A 67 9.201 -5.906 6.401 1.00 3.73 H new ATOM 0 HE2 TYR A 67 7.099 -9.013 4.410 1.00 2.88 H new ATOM 0 HH TYR A 67 9.163 -8.539 4.048 1.00 3.91 H new ATOM 991 N LEU A 68 3.494 -5.144 9.961 1.00 1.47 N ATOM 992 CA LEU A 68 3.298 -3.985 10.815 1.00 1.58 C ATOM 993 C LEU A 68 3.230 -4.437 12.275 1.00 2.08 C ATOM 994 O LEU A 68 4.039 -4.014 13.099 1.00 2.70 O ATOM 995 CB LEU A 68 2.074 -3.185 10.361 1.00 1.81 C ATOM 996 CG LEU A 68 2.349 -2.025 9.403 1.00 2.00 C ATOM 997 CD1 LEU A 68 1.042 -1.445 8.856 1.00 3.41 C ATOM 998 CD2 LEU A 68 3.215 -0.956 10.071 1.00 1.72 C ATOM 0 H LEU A 68 2.700 -5.373 9.363 1.00 1.47 H new ATOM 0 HA LEU A 68 4.145 -3.304 10.731 1.00 1.58 H new ATOM 0 HB2 LEU A 68 1.375 -3.869 9.880 1.00 1.81 H new ATOM 0 HB3 LEU A 68 1.575 -2.789 11.245 1.00 1.81 H new ATOM 0 HG LEU A 68 2.912 -2.410 8.553 1.00 2.00 H new ATOM 0 HD11 LEU A 68 1.265 -0.622 8.177 1.00 3.41 H new ATOM 0 HD12 LEU A 68 0.497 -2.221 8.318 1.00 3.41 H new ATOM 0 HD13 LEU A 68 0.432 -1.079 9.682 1.00 3.41 H new ATOM 0 HD21 LEU A 68 3.396 -0.143 9.368 1.00 1.72 H new ATOM 0 HD22 LEU A 68 2.701 -0.568 10.950 1.00 1.72 H new ATOM 0 HD23 LEU A 68 4.167 -1.394 10.371 1.00 1.72 H new ATOM 1010 N GLY A 69 2.257 -5.294 12.551 1.00 3.36 N ATOM 1011 CA GLY A 69 2.073 -5.808 13.897 1.00 4.18 C ATOM 1012 C GLY A 69 3.077 -6.922 14.200 1.00 3.76 C ATOM 1013 O GLY A 69 2.687 -8.053 14.486 1.00 4.30 O ATOM 0 H GLY A 69 1.588 -5.645 11.865 1.00 3.36 H new ATOM 0 HA2 GLY A 69 2.193 -5.000 14.618 1.00 4.18 H new ATOM 0 HA3 GLY A 69 1.058 -6.188 14.009 1.00 4.18 H new ATOM 1017 N ALA A 70 4.350 -6.564 14.126 1.00 3.11 N ATOM 1018 CA ALA A 70 5.413 -7.519 14.388 1.00 2.98 C ATOM 1019 C ALA A 70 6.304 -6.988 15.513 1.00 3.55 C ATOM 1020 O ALA A 70 6.683 -7.734 16.415 1.00 3.88 O ATOM 1021 CB ALA A 70 6.195 -7.780 13.099 1.00 2.86 C ATOM 0 H ALA A 70 4.670 -5.625 13.888 1.00 3.11 H new ATOM 0 HA ALA A 70 4.999 -8.472 14.717 1.00 2.98 H new ATOM 0 HB1 ALA A 70 6.992 -8.497 13.296 1.00 2.86 H new ATOM 0 HB2 ALA A 70 5.523 -8.184 12.341 1.00 2.86 H new ATOM 0 HB3 ALA A 70 6.627 -6.846 12.740 1.00 2.86 H new ATOM 1027 N GLU A 71 6.612 -5.703 15.423 1.00 4.11 N ATOM 1028 CA GLU A 71 7.451 -5.063 16.422 1.00 5.33 C ATOM 1029 C GLU A 71 6.759 -5.079 17.786 1.00 6.31 C ATOM 1030 O GLU A 71 5.670 -4.528 17.940 1.00 7.48 O ATOM 1031 CB GLU A 71 7.809 -3.635 16.006 1.00 6.12 C ATOM 1032 CG GLU A 71 6.556 -2.848 15.615 1.00 7.24 C ATOM 1033 CD GLU A 71 6.540 -2.549 14.115 1.00 7.16 C ATOM 1034 OE1 GLU A 71 6.942 -3.454 13.352 1.00 6.53 O ATOM 1035 OE2 GLU A 71 6.127 -1.422 13.765 1.00 8.22 O ATOM 0 H GLU A 71 6.296 -5.087 14.674 1.00 4.11 H new ATOM 0 HA GLU A 71 8.381 -5.627 16.501 1.00 5.33 H new ATOM 0 HB2 GLU A 71 8.319 -3.130 16.827 1.00 6.12 H new ATOM 0 HB3 GLU A 71 8.504 -3.660 15.167 1.00 6.12 H new ATOM 0 HG2 GLU A 71 5.666 -3.417 15.885 1.00 7.24 H new ATOM 0 HG3 GLU A 71 6.520 -1.914 16.176 1.00 7.24 H new ATOM 1042 N THR A 72 7.419 -5.717 18.742 1.00 6.51 N ATOM 1043 CA THR A 72 6.881 -5.812 20.088 1.00 7.78 C ATOM 1044 C THR A 72 7.857 -6.554 21.002 1.00 7.91 C ATOM 1045 O THR A 72 7.501 -7.564 21.609 1.00 8.55 O ATOM 1046 CB THR A 72 5.505 -6.476 20.001 1.00 8.45 C ATOM 1047 OG1 THR A 72 5.159 -6.737 21.359 1.00 9.32 O ATOM 1048 CG2 THR A 72 5.565 -7.864 19.359 1.00 8.39 C ATOM 0 H THR A 72 8.322 -6.173 18.611 1.00 6.51 H new ATOM 0 HA THR A 72 6.755 -4.825 20.534 1.00 7.78 H new ATOM 0 HB THR A 72 4.830 -5.840 19.429 1.00 8.45 H new ATOM 0 HG1 THR A 72 5.736 -7.446 21.713 1.00 9.32 H new ATOM 0 HG21 THR A 72 4.563 -8.291 19.321 1.00 8.39 H new ATOM 0 HG22 THR A 72 5.962 -7.780 18.347 1.00 8.39 H new ATOM 0 HG23 THR A 72 6.213 -8.511 19.950 1.00 8.39 H new ATOM 1056 N THR A 73 9.070 -6.025 21.072 1.00 7.81 N ATOM 1057 CA THR A 73 10.101 -6.625 21.902 1.00 8.29 C ATOM 1058 C THR A 73 10.855 -7.702 21.121 1.00 7.96 C ATOM 1059 O THR A 73 12.018 -7.984 21.409 1.00 8.21 O ATOM 1060 CB THR A 73 9.436 -7.151 23.175 1.00 9.57 C ATOM 1061 OG1 THR A 73 10.425 -6.968 24.186 1.00 10.58 O ATOM 1062 CG2 THR A 73 9.219 -8.665 23.140 1.00 9.82 C ATOM 0 H THR A 73 9.362 -5.188 20.568 1.00 7.81 H new ATOM 0 HA THR A 73 10.853 -5.891 22.190 1.00 8.29 H new ATOM 0 HB THR A 73 8.479 -6.649 23.317 1.00 9.57 H new ATOM 0 HG1 THR A 73 10.076 -7.282 25.046 1.00 10.58 H new ATOM 0 HG21 THR A 73 8.744 -8.986 24.067 1.00 9.82 H new ATOM 0 HG22 THR A 73 8.578 -8.921 22.296 1.00 9.82 H new ATOM 0 HG23 THR A 73 10.180 -9.168 23.031 1.00 9.82 H new ATOM 1070 N ARG A 74 10.164 -8.274 20.146 1.00 7.75 N ATOM 1071 CA ARG A 74 10.754 -9.314 19.320 1.00 7.98 C ATOM 1072 C ARG A 74 11.604 -8.692 18.211 1.00 7.41 C ATOM 1073 O ARG A 74 12.675 -9.202 17.884 1.00 7.91 O ATOM 1074 CB ARG A 74 9.675 -10.197 18.692 1.00 8.54 C ATOM 1075 CG ARG A 74 8.928 -10.996 19.763 1.00 9.42 C ATOM 1076 CD ARG A 74 7.475 -10.530 19.881 1.00 9.54 C ATOM 1077 NE ARG A 74 6.633 -11.628 20.405 1.00 10.93 N ATOM 1078 CZ ARG A 74 6.074 -12.576 19.641 1.00 11.39 C ATOM 1079 NH1 ARG A 74 6.263 -12.566 18.315 1.00 10.71 N ATOM 1080 NH2 ARG A 74 5.325 -13.534 20.203 1.00 12.78 N ATOM 0 H ARG A 74 9.201 -8.037 19.909 1.00 7.75 H new ATOM 0 HA ARG A 74 11.383 -9.931 19.962 1.00 7.98 H new ATOM 0 HB2 ARG A 74 8.970 -9.577 18.138 1.00 8.54 H new ATOM 0 HB3 ARG A 74 10.131 -10.880 17.975 1.00 8.54 H new ATOM 0 HG2 ARG A 74 8.954 -12.057 19.515 1.00 9.42 H new ATOM 0 HG3 ARG A 74 9.430 -10.881 20.724 1.00 9.42 H new ATOM 0 HD2 ARG A 74 7.414 -9.666 20.543 1.00 9.54 H new ATOM 0 HD3 ARG A 74 7.106 -10.211 18.906 1.00 9.54 H new ATOM 0 HE ARG A 74 6.468 -11.666 21.411 1.00 10.93 H new ATOM 0 HH11 ARG A 74 6.833 -11.836 17.887 1.00 10.71 H new ATOM 0 HH12 ARG A 74 5.837 -13.288 17.734 1.00 10.71 H new ATOM 0 HH21 ARG A 74 5.180 -13.542 21.213 1.00 12.78 H new ATOM 0 HH22 ARG A 74 4.899 -14.256 19.621 1.00 12.78 H new ATOM 1094 N SER A 75 11.096 -7.599 17.661 1.00 6.74 N ATOM 1095 CA SER A 75 11.794 -6.903 16.595 1.00 6.71 C ATOM 1096 C SER A 75 11.549 -5.396 16.704 1.00 6.78 C ATOM 1097 O SER A 75 11.644 -4.674 15.714 1.00 7.26 O ATOM 1098 CB SER A 75 11.353 -7.413 15.221 1.00 6.65 C ATOM 1099 OG SER A 75 12.388 -7.296 14.250 1.00 7.26 O ATOM 0 H SER A 75 10.208 -7.178 17.935 1.00 6.74 H new ATOM 0 HA SER A 75 12.861 -7.100 16.701 1.00 6.71 H new ATOM 0 HB2 SER A 75 11.049 -8.457 15.302 1.00 6.65 H new ATOM 0 HB3 SER A 75 10.480 -6.851 14.889 1.00 6.65 H new ATOM 0 HG SER A 75 12.067 -7.633 13.388 1.00 7.26 H new ATOM 1105 N MET A 76 11.240 -4.967 17.920 1.00 6.85 N ATOM 1106 CA MET A 76 10.980 -3.560 18.173 1.00 7.46 C ATOM 1107 C MET A 76 12.238 -2.720 17.938 1.00 7.89 C ATOM 1108 O MET A 76 12.164 -1.628 17.376 1.00 8.31 O ATOM 1109 CB MET A 76 10.507 -3.378 19.616 1.00 8.52 C ATOM 1110 CG MET A 76 10.879 -1.992 20.146 1.00 9.05 C ATOM 1111 SD MET A 76 10.220 -1.769 21.790 1.00 10.65 S ATOM 1112 CE MET A 76 8.969 -0.541 21.458 1.00 11.86 C ATOM 0 H MET A 76 11.164 -5.569 18.740 1.00 6.85 H new ATOM 0 HA MET A 76 10.206 -3.223 17.483 1.00 7.46 H new ATOM 0 HB2 MET A 76 9.427 -3.513 19.668 1.00 8.52 H new ATOM 0 HB3 MET A 76 10.954 -4.145 20.248 1.00 8.52 H new ATOM 0 HG2 MET A 76 11.963 -1.879 20.161 1.00 9.05 H new ATOM 0 HG3 MET A 76 10.487 -1.222 19.481 1.00 9.05 H new ATOM 0 HE1 MET A 76 8.456 -0.285 22.385 1.00 11.86 H new ATOM 0 HE2 MET A 76 9.437 0.352 21.043 1.00 11.86 H new ATOM 0 HE3 MET A 76 8.249 -0.939 20.743 1.00 11.86 H new ATOM 1122 N GLY A 77 13.363 -3.262 18.381 1.00 8.17 N ATOM 1123 CA GLY A 77 14.634 -2.576 18.226 1.00 8.94 C ATOM 1124 C GLY A 77 15.666 -3.102 19.226 1.00 9.52 C ATOM 1125 O GLY A 77 16.399 -2.325 19.836 1.00 10.54 O ATOM 0 H GLY A 77 13.421 -4.168 18.847 1.00 8.17 H new ATOM 0 HA2 GLY A 77 15.004 -2.713 17.210 1.00 8.94 H new ATOM 0 HA3 GLY A 77 14.494 -1.505 18.372 1.00 8.94 H new ATOM 1129 N LEU A 78 15.691 -4.420 19.363 1.00 9.16 N ATOM 1130 CA LEU A 78 16.621 -5.060 20.279 1.00 9.95 C ATOM 1131 C LEU A 78 17.888 -5.456 19.518 1.00 9.74 C ATOM 1132 O LEU A 78 18.996 -5.318 20.035 1.00 10.66 O ATOM 1133 CB LEU A 78 15.946 -6.228 20.998 1.00 10.35 C ATOM 1134 CG LEU A 78 16.842 -7.427 21.319 1.00 10.60 C ATOM 1135 CD1 LEU A 78 17.034 -8.313 20.086 1.00 9.96 C ATOM 1136 CD2 LEU A 78 18.177 -6.970 21.911 1.00 11.28 C ATOM 0 H LEU A 78 15.082 -5.062 18.855 1.00 9.16 H new ATOM 0 HA LEU A 78 16.923 -4.365 21.063 1.00 9.95 H new ATOM 0 HB2 LEU A 78 15.521 -5.858 21.931 1.00 10.35 H new ATOM 0 HB3 LEU A 78 15.115 -6.575 20.384 1.00 10.35 H new ATOM 0 HG LEU A 78 16.345 -8.033 22.076 1.00 10.60 H new ATOM 0 HD11 LEU A 78 17.674 -9.157 20.341 1.00 9.96 H new ATOM 0 HD12 LEU A 78 16.065 -8.681 19.748 1.00 9.96 H new ATOM 0 HD13 LEU A 78 17.499 -7.732 19.290 1.00 9.96 H new ATOM 0 HD21 LEU A 78 18.795 -7.841 22.130 1.00 11.28 H new ATOM 0 HD22 LEU A 78 18.693 -6.330 21.195 1.00 11.28 H new ATOM 0 HD23 LEU A 78 17.996 -6.413 22.830 1.00 11.28 H new ATOM 1148 N ALA A 79 17.683 -5.939 18.301 1.00 8.84 N ATOM 1149 CA ALA A 79 18.795 -6.355 17.465 1.00 9.04 C ATOM 1150 C ALA A 79 18.410 -6.190 15.993 1.00 9.20 C ATOM 1151 O ALA A 79 19.144 -5.576 15.221 1.00 9.86 O ATOM 1152 CB ALA A 79 19.182 -7.795 17.809 1.00 9.12 C ATOM 0 H ALA A 79 16.763 -6.051 17.875 1.00 8.84 H new ATOM 0 HA ALA A 79 19.669 -5.730 17.649 1.00 9.04 H new ATOM 0 HB1 ALA A 79 20.017 -8.107 17.181 1.00 9.12 H new ATOM 0 HB2 ALA A 79 19.475 -7.853 18.857 1.00 9.12 H new ATOM 0 HB3 ALA A 79 18.330 -8.452 17.634 1.00 9.12 H new ATOM 1158 N TYR A 80 17.259 -6.750 15.649 1.00 8.91 N ATOM 1159 CA TYR A 80 16.768 -6.673 14.284 1.00 9.35 C ATOM 1160 C TYR A 80 16.358 -5.242 13.929 1.00 10.13 C ATOM 1161 O TYR A 80 15.220 -4.842 14.168 1.00 10.85 O ATOM 1162 CB TYR A 80 15.533 -7.573 14.229 1.00 9.24 C ATOM 1163 CG TYR A 80 15.725 -8.936 14.897 1.00 10.18 C ATOM 1164 CD1 TYR A 80 16.653 -9.825 14.395 1.00 10.88 C ATOM 1165 CD2 TYR A 80 14.971 -9.276 16.002 1.00 10.85 C ATOM 1166 CE1 TYR A 80 16.834 -11.109 15.025 1.00 12.25 C ATOM 1167 CE2 TYR A 80 15.152 -10.558 16.631 1.00 12.19 C ATOM 1168 CZ TYR A 80 16.075 -11.411 16.111 1.00 12.80 C ATOM 1169 OH TYR A 80 16.247 -12.622 16.705 1.00 14.35 O ATOM 0 H TYR A 80 16.653 -7.259 16.292 1.00 8.91 H new ATOM 0 HA TYR A 80 17.541 -6.981 13.580 1.00 9.35 H new ATOM 0 HB2 TYR A 80 14.700 -7.059 14.709 1.00 9.24 H new ATOM 0 HB3 TYR A 80 15.255 -7.727 13.186 1.00 9.24 H new ATOM 0 HD1 TYR A 80 17.243 -9.559 13.531 1.00 10.88 H new ATOM 0 HD2 TYR A 80 14.245 -8.580 16.395 1.00 10.85 H new ATOM 0 HE1 TYR A 80 17.556 -11.815 14.643 1.00 12.25 H new ATOM 0 HE2 TYR A 80 14.568 -10.836 17.496 1.00 12.19 H new ATOM 0 HH TYR A 80 15.639 -12.701 17.470 1.00 14.35 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.351 0.938 -1.614 1.00 0.50 FE HETATM 1181 FE2 SF4 A 81 -7.516 2.061 0.470 1.00 0.52 FE HETATM 1182 FE3 SF4 A 81 -4.816 1.206 0.788 1.00 0.75 FE HETATM 1183 FE4 SF4 A 81 -6.998 -0.533 0.484 1.00 0.83 FE HETATM 1184 S1 SF4 A 81 -6.645 0.751 2.261 1.00 0.83 S HETATM 1185 S2 SF4 A 81 -5.008 -0.524 -0.590 1.00 0.84 S HETATM 1186 S3 SF4 A 81 -8.393 0.381 -0.943 1.00 0.59 S HETATM 1187 S4 SF4 A 81 -5.758 2.990 -0.520 1.00 0.52 S HETATM 1188 FE1 SF4 A 82 7.180 3.332 5.989 1.00 0.65 FE HETATM 1189 FE2 SF4 A 82 6.221 5.079 7.777 1.00 0.64 FE HETATM 1190 FE3 SF4 A 82 4.606 3.176 6.900 1.00 0.63 FE HETATM 1191 FE4 SF4 A 82 5.385 5.113 5.051 1.00 0.61 FE HETATM 1192 S1 SF4 A 82 4.227 5.509 6.904 1.00 0.74 S HETATM 1193 S2 SF4 A 82 5.203 2.824 4.790 1.00 0.70 S HETATM 1194 S3 SF4 A 82 7.586 5.510 5.839 1.00 0.69 S HETATM 1195 S4 SF4 A 82 6.659 2.922 8.073 1.00 0.76 S