USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 344 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 37 HIS : no HE2:sc= -0.945 K(o=-0.39,f=-4.2!) USER MOD Set 1.2: A 44 TYR OH : rot -56:sc= 0.558 USER MOD Set 2.1: A 17 ASN : amide:sc= 1.14 K(o=1.5,f=-3.3!) USER MOD Set 2.2: A 33 SER OG : rot 13:sc= 0.338 USER MOD Set 3.1: A 16 ASN : amide:sc= 1.21 K(o=1.7,f=-8.4!) USER MOD Set 3.2: A 18 THR OG1 : rot 84:sc= 0.463 USER MOD Set 4.1: A 7 SER OG : rot -92:sc= 2.02 USER MOD Set 4.2: A 42 LYS NZ :NH3+ -178:sc= 1.82 (180deg=0.741) USER MOD Single : A 1 ARG N :NH3+ 153:sc= 2.18 (180deg=0.526) USER MOD Single : A 2 MET CE :methyl -163:sc= -0.132 (180deg=-0.542) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= 1.13 (180deg=0.945) USER MOD Single : A 5 THR OG1 : rot -110:sc= -0.637 USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= -7.01! (180deg=-8.07!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.105 K(o=0.1,f=-4.9!) USER MOD Single : A 26 THR OG1 : rot 65:sc= 0.864 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0778 USER MOD Single : A 46 TYR OH : rot -15:sc= -1.08 USER MOD Single : A 47 LYS NZ :NH3+ 167:sc= -0.0117 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.448 -6.139 3.882 1.00 0.00 N ATOM 2 CA ARG A 1 14.067 -6.567 4.196 1.00 0.00 C ATOM 3 C ARG A 1 13.041 -5.736 3.453 1.00 0.00 C ATOM 4 O ARG A 1 13.320 -4.621 3.038 1.00 0.00 O ATOM 5 CB ARG A 1 13.802 -6.480 5.692 1.00 0.00 C ATOM 6 CG ARG A 1 14.517 -7.526 6.516 1.00 0.00 C ATOM 7 CD ARG A 1 14.843 -6.988 7.889 1.00 0.00 C ATOM 8 NE ARG A 1 13.675 -6.556 8.667 1.00 0.00 N ATOM 9 CZ ARG A 1 13.712 -5.511 9.517 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.817 -4.751 9.594 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.643 -5.216 10.270 1.00 0.00 N ATOM 0 H1 ARG A 1 16.072 -6.367 4.682 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.780 -6.636 3.031 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.463 -5.113 3.712 1.00 0.00 H new ATOM 0 HA ARG A 1 13.972 -7.603 3.871 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.099 -5.492 6.044 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.729 -6.570 5.864 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.893 -8.415 6.606 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.434 -7.830 6.011 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.373 -7.757 8.450 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.525 -6.144 7.782 1.00 0.00 H new ATOM 0 HE ARG A 1 12.799 -7.068 8.560 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.625 -4.966 9.010 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.848 -3.959 10.236 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.798 -5.783 10.201 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.674 -4.424 10.912 1.00 0.00 H new ATOM 27 N MET A 2 11.861 -6.294 3.295 1.00 0.00 N ATOM 28 CA MET A 2 10.737 -5.604 2.702 1.00 0.00 C ATOM 29 C MET A 2 9.795 -5.235 3.788 1.00 0.00 C ATOM 30 O MET A 2 9.262 -6.091 4.480 1.00 0.00 O ATOM 31 CB MET A 2 10.031 -6.462 1.658 1.00 0.00 C ATOM 32 CG MET A 2 10.844 -6.680 0.402 1.00 0.00 C ATOM 33 SD MET A 2 10.013 -7.704 -0.830 1.00 0.00 S ATOM 34 CE MET A 2 9.792 -9.247 0.060 1.00 0.00 C ATOM 0 H MET A 2 11.653 -7.251 3.578 1.00 0.00 H new ATOM 0 HA MET A 2 11.098 -4.713 2.188 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.791 -7.430 2.098 1.00 0.00 H new ATOM 0 HB3 MET A 2 9.086 -5.990 1.391 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.079 -5.712 -0.041 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.792 -7.146 0.670 1.00 0.00 H new ATOM 0 HE1 MET A 2 9.577 -10.048 -0.648 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.703 -9.484 0.610 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.962 -9.148 0.759 1.00 0.00 H new ATOM 44 N CYS A 3 9.673 -3.983 3.988 1.00 0.00 N ATOM 45 CA CYS A 3 8.779 -3.452 4.967 1.00 0.00 C ATOM 46 C CYS A 3 7.443 -3.185 4.352 1.00 0.00 C ATOM 47 O CYS A 3 7.337 -2.378 3.418 1.00 0.00 O ATOM 48 CB CYS A 3 9.339 -2.172 5.560 1.00 0.00 C ATOM 49 SG CYS A 3 10.536 -2.379 6.895 1.00 0.00 S ATOM 0 H CYS A 3 10.196 -3.275 3.473 1.00 0.00 H new ATOM 0 HA CYS A 3 8.665 -4.186 5.765 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.811 -1.600 4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.508 -1.573 5.933 1.00 0.00 H new ATOM 54 N LYS A 4 6.439 -3.866 4.848 1.00 0.00 N ATOM 55 CA LYS A 4 5.104 -3.678 4.384 1.00 0.00 C ATOM 56 C LYS A 4 4.423 -2.657 5.305 1.00 0.00 C ATOM 57 O LYS A 4 4.186 -2.922 6.476 1.00 0.00 O ATOM 58 CB LYS A 4 4.358 -5.029 4.369 1.00 0.00 C ATOM 59 CG LYS A 4 3.009 -4.963 3.689 1.00 0.00 C ATOM 60 CD LYS A 4 2.321 -6.321 3.535 1.00 0.00 C ATOM 61 CE LYS A 4 1.953 -6.968 4.863 1.00 0.00 C ATOM 62 NZ LYS A 4 1.225 -8.253 4.670 1.00 0.00 N ATOM 0 H LYS A 4 6.534 -4.565 5.585 1.00 0.00 H new ATOM 0 HA LYS A 4 5.094 -3.297 3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.976 -5.771 3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.223 -5.372 5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.358 -4.300 4.260 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.133 -4.516 2.702 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.418 -6.196 2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.978 -6.992 2.982 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.858 -7.147 5.443 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.334 -6.283 5.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.156 -8.753 5.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.270 -8.060 4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.741 -8.845 3.988 1.00 0.00 H new ATOM 76 N THR A 5 4.171 -1.504 4.771 1.00 0.00 N ATOM 77 CA THR A 5 3.610 -0.384 5.480 1.00 0.00 C ATOM 78 C THR A 5 2.179 -0.096 4.982 1.00 0.00 C ATOM 79 O THR A 5 1.949 -0.069 3.802 1.00 0.00 O ATOM 80 CB THR A 5 4.535 0.823 5.214 1.00 0.00 C ATOM 81 OG1 THR A 5 5.850 0.530 5.737 1.00 0.00 O ATOM 82 CG2 THR A 5 4.000 2.111 5.807 1.00 0.00 C ATOM 0 H THR A 5 4.356 -1.303 3.788 1.00 0.00 H new ATOM 0 HA THR A 5 3.544 -0.590 6.548 1.00 0.00 H new ATOM 0 HB THR A 5 4.584 0.980 4.136 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.022 1.091 6.522 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.690 2.926 5.590 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.026 2.335 5.372 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.898 2.000 6.887 1.00 0.00 H new ATOM 90 N PRO A 6 1.200 0.073 5.876 1.00 0.00 N ATOM 91 CA PRO A 6 -0.179 0.352 5.474 1.00 0.00 C ATOM 92 C PRO A 6 -0.343 1.717 4.788 1.00 0.00 C ATOM 93 O PRO A 6 0.114 2.727 5.299 1.00 0.00 O ATOM 94 CB PRO A 6 -0.964 0.317 6.789 1.00 0.00 C ATOM 95 CG PRO A 6 0.049 0.542 7.863 1.00 0.00 C ATOM 96 CD PRO A 6 1.354 0.004 7.342 1.00 0.00 C ATOM 0 HA PRO A 6 -0.526 -0.372 4.737 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.734 1.088 6.807 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.469 -0.640 6.920 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.134 1.603 8.100 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.241 0.033 8.782 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.199 0.602 7.685 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.529 -1.018 7.679 1.00 0.00 H new ATOM 104 N SER A 7 -0.987 1.701 3.627 1.00 0.00 N ATOM 105 CA SER A 7 -1.285 2.914 2.855 1.00 0.00 C ATOM 106 C SER A 7 -2.132 3.898 3.664 1.00 0.00 C ATOM 107 O SER A 7 -3.065 3.470 4.410 1.00 0.00 O ATOM 108 CB SER A 7 -2.053 2.519 1.600 1.00 0.00 C ATOM 109 OG SER A 7 -3.120 1.596 1.935 1.00 0.00 O ATOM 0 H SER A 7 -1.322 0.844 3.187 1.00 0.00 H new ATOM 0 HA SER A 7 -0.344 3.401 2.601 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.467 3.408 1.124 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.376 2.058 0.881 1.00 0.00 H new ATOM 0 HG SER A 7 -2.793 0.676 1.857 1.00 0.00 H new ATOM 115 N GLY A 8 -1.850 5.169 3.516 1.00 0.00 N ATOM 116 CA GLY A 8 -2.582 6.170 4.230 1.00 0.00 C ATOM 117 C GLY A 8 -3.693 6.806 3.411 1.00 0.00 C ATOM 118 O GLY A 8 -4.709 7.202 3.964 1.00 0.00 O ATOM 0 H GLY A 8 -1.117 5.529 2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.012 5.724 5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.893 6.948 4.559 1.00 0.00 H new ATOM 122 N LYS A 9 -3.535 6.870 2.092 1.00 0.00 N ATOM 123 CA LYS A 9 -4.513 7.563 1.269 1.00 0.00 C ATOM 124 C LYS A 9 -5.052 6.708 0.157 1.00 0.00 C ATOM 125 O LYS A 9 -5.529 7.208 -0.880 1.00 0.00 O ATOM 126 CB LYS A 9 -3.923 8.780 0.704 1.00 0.00 C ATOM 127 CG LYS A 9 -2.754 8.542 -0.126 1.00 0.00 C ATOM 128 CD LYS A 9 -2.533 9.716 -0.932 1.00 0.00 C ATOM 129 CE LYS A 9 -2.068 9.274 -2.274 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.850 8.466 -2.154 1.00 0.00 N ATOM 0 H LYS A 9 -2.754 6.458 1.581 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.349 7.814 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.678 9.295 0.110 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.647 9.449 1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.882 8.336 0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.908 7.668 -0.759 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.452 10.296 -1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.790 10.363 -0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.850 8.694 -2.764 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.875 10.143 -2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.643 8.013 -3.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.053 9.077 -1.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.989 7.735 -1.428 1.00 0.00 H new ATOM 193 N TYR A 13 -10.596 -0.664 -3.780 1.00 0.00 N ATOM 194 CA TYR A 13 -10.157 -2.008 -3.531 1.00 0.00 C ATOM 195 C TYR A 13 -8.767 -2.234 -4.052 1.00 0.00 C ATOM 196 O TYR A 13 -8.429 -1.808 -5.162 1.00 0.00 O ATOM 197 CB TYR A 13 -11.093 -3.007 -4.196 1.00 0.00 C ATOM 198 CG TYR A 13 -12.163 -3.555 -3.304 1.00 0.00 C ATOM 199 CD1 TYR A 13 -11.964 -4.763 -2.673 1.00 0.00 C ATOM 200 CD2 TYR A 13 -13.359 -2.889 -3.095 1.00 0.00 C ATOM 201 CE1 TYR A 13 -12.911 -5.308 -1.856 1.00 0.00 C ATOM 202 CE2 TYR A 13 -14.331 -3.425 -2.267 1.00 0.00 C ATOM 203 CZ TYR A 13 -14.101 -4.638 -1.649 1.00 0.00 C ATOM 204 OH TYR A 13 -15.063 -5.180 -0.832 1.00 0.00 O ATOM 0 HA TYR A 13 -10.163 -2.154 -2.451 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.565 -2.526 -5.053 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.501 -3.837 -4.582 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.035 -5.292 -2.829 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.536 -1.942 -3.583 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.731 -6.258 -1.374 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.260 -2.899 -2.106 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.837 -4.580 -0.795 1.00 0.00 H new ATOM 214 N CYS A 14 -7.962 -2.929 -3.290 1.00 0.00 N ATOM 215 CA CYS A 14 -6.652 -3.256 -3.756 1.00 0.00 C ATOM 216 C CYS A 14 -6.695 -4.635 -4.405 1.00 0.00 C ATOM 217 O CYS A 14 -6.218 -5.621 -3.858 1.00 0.00 O ATOM 218 CB CYS A 14 -5.610 -3.198 -2.634 1.00 0.00 C ATOM 219 SG CYS A 14 -3.889 -2.968 -3.206 1.00 0.00 S ATOM 0 H CYS A 14 -8.192 -3.273 -2.358 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.343 -2.514 -4.492 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.867 -2.382 -1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.667 -4.120 -2.055 1.00 0.00 H new ATOM 224 N VAL A 15 -7.459 -4.721 -5.463 1.00 0.00 N ATOM 225 CA VAL A 15 -7.501 -5.899 -6.311 1.00 0.00 C ATOM 226 C VAL A 15 -6.227 -6.013 -7.148 1.00 0.00 C ATOM 227 O VAL A 15 -5.715 -7.104 -7.365 1.00 0.00 O ATOM 228 CB VAL A 15 -8.762 -5.940 -7.242 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.032 -6.148 -6.433 1.00 0.00 C ATOM 230 CG2 VAL A 15 -8.884 -4.663 -8.079 1.00 0.00 C ATOM 0 H VAL A 15 -8.079 -3.971 -5.769 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.571 -6.755 -5.640 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.632 -6.784 -7.919 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.891 -6.172 -7.104 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.968 -7.092 -5.891 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.149 -5.329 -5.723 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.769 -4.726 -8.712 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -8.972 -3.801 -7.417 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.998 -4.551 -8.704 1.00 0.00 H new ATOM 240 N ASN A 16 -5.697 -4.879 -7.549 1.00 0.00 N ATOM 241 CA ASN A 16 -4.526 -4.833 -8.403 1.00 0.00 C ATOM 242 C ASN A 16 -3.433 -4.073 -7.690 1.00 0.00 C ATOM 243 O ASN A 16 -3.644 -2.930 -7.244 1.00 0.00 O ATOM 244 CB ASN A 16 -4.869 -4.130 -9.742 1.00 0.00 C ATOM 245 CG ASN A 16 -3.747 -4.159 -10.797 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.557 -4.245 -10.491 1.00 0.00 O ATOM 247 ND2 ASN A 16 -4.115 -4.026 -12.046 1.00 0.00 N ATOM 0 H ASN A 16 -6.064 -3.962 -7.294 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.191 -5.847 -8.620 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.757 -4.600 -10.165 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.126 -3.091 -9.535 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.412 -3.992 -12.784 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.105 -3.956 -12.281 1.00 0.00 H new ATOM 254 N ASN A 17 -2.274 -4.698 -7.615 1.00 0.00 N ATOM 255 CA ASN A 17 -1.071 -4.142 -6.982 1.00 0.00 C ATOM 256 C ASN A 17 -0.684 -2.812 -7.594 1.00 0.00 C ATOM 257 O ASN A 17 -0.111 -1.984 -6.942 1.00 0.00 O ATOM 258 CB ASN A 17 0.109 -5.119 -7.124 1.00 0.00 C ATOM 259 CG ASN A 17 -0.069 -6.399 -6.333 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.639 -6.406 -5.252 1.00 0.00 O ATOM 261 ND2 ASN A 17 0.401 -7.494 -6.867 1.00 0.00 N ATOM 0 H ASN A 17 -2.129 -5.631 -8.000 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.302 -3.988 -5.928 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.240 -5.367 -8.177 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.023 -4.623 -6.797 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.297 -8.384 -6.380 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.873 -7.459 -7.771 1.00 0.00 H new ATOM 268 N THR A 18 -1.027 -2.615 -8.848 1.00 0.00 N ATOM 269 CA THR A 18 -0.703 -1.404 -9.572 1.00 0.00 C ATOM 270 C THR A 18 -1.402 -0.158 -8.975 1.00 0.00 C ATOM 271 O THR A 18 -0.804 0.918 -8.923 1.00 0.00 O ATOM 272 CB THR A 18 -1.045 -1.590 -11.063 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.334 -2.747 -11.541 1.00 0.00 O ATOM 274 CG2 THR A 18 -0.649 -0.380 -11.896 1.00 0.00 C ATOM 0 H THR A 18 -1.545 -3.299 -9.401 1.00 0.00 H new ATOM 0 HA THR A 18 0.367 -1.222 -9.474 1.00 0.00 H new ATOM 0 HB THR A 18 -2.124 -1.714 -11.160 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.849 -3.555 -11.336 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.909 -0.556 -12.940 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.179 0.501 -11.534 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.425 -0.216 -11.812 1.00 0.00 H new ATOM 282 N ASN A 19 -2.624 -0.324 -8.468 1.00 0.00 N ATOM 283 CA ASN A 19 -3.363 0.788 -7.871 1.00 0.00 C ATOM 284 C ASN A 19 -2.664 1.160 -6.580 1.00 0.00 C ATOM 285 O ASN A 19 -2.359 2.338 -6.336 1.00 0.00 O ATOM 286 CB ASN A 19 -4.842 0.387 -7.611 1.00 0.00 C ATOM 287 CG ASN A 19 -5.729 1.508 -7.033 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.503 2.709 -7.253 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.777 1.118 -6.326 1.00 0.00 N ATOM 0 H ASN A 19 -3.121 -1.215 -8.459 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.380 1.643 -8.547 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.280 0.045 -8.549 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.858 -0.459 -6.924 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.423 1.811 -5.947 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.939 0.125 -6.160 1.00 0.00 H new ATOM 296 N CYS A 20 -2.328 0.122 -5.813 1.00 0.00 N ATOM 297 CA CYS A 20 -1.613 0.257 -4.546 1.00 0.00 C ATOM 298 C CYS A 20 -0.326 0.944 -4.796 1.00 0.00 C ATOM 299 O CYS A 20 -0.007 1.952 -4.170 1.00 0.00 O ATOM 300 CB CYS A 20 -1.236 -1.108 -3.997 1.00 0.00 C ATOM 301 SG CYS A 20 -0.642 -1.084 -2.293 1.00 0.00 S ATOM 0 H CYS A 20 -2.547 -0.844 -6.057 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.258 0.798 -3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.105 -1.764 -4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.464 -1.542 -4.633 1.00 0.00 H new ATOM 306 N LYS A 21 0.388 0.385 -5.766 1.00 0.00 N ATOM 307 CA LYS A 21 1.694 0.771 -6.116 1.00 0.00 C ATOM 308 C LYS A 21 1.734 2.251 -6.350 1.00 0.00 C ATOM 309 O LYS A 21 2.495 2.946 -5.732 1.00 0.00 O ATOM 310 CB LYS A 21 2.127 0.044 -7.385 1.00 0.00 C ATOM 311 CG LYS A 21 3.578 -0.365 -7.444 1.00 0.00 C ATOM 312 CD LYS A 21 3.832 -1.304 -8.629 1.00 0.00 C ATOM 313 CE LYS A 21 3.457 -0.670 -9.968 1.00 0.00 C ATOM 314 NZ LYS A 21 3.584 -1.638 -11.093 1.00 0.00 N ATOM 0 H LYS A 21 0.031 -0.381 -6.338 1.00 0.00 H new ATOM 0 HA LYS A 21 2.373 0.511 -5.304 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.512 -0.849 -7.497 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.915 0.686 -8.240 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.207 0.521 -7.535 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.859 -0.861 -6.515 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.885 -1.586 -8.646 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.259 -2.221 -8.491 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.433 -0.300 -9.921 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.099 0.191 -10.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.321 -1.171 -11.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.567 -1.972 -11.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.953 -2.448 -10.927 1.00 0.00 H new ATOM 328 N ASN A 22 0.843 2.722 -7.211 1.00 0.00 N ATOM 329 CA ASN A 22 0.794 4.128 -7.578 1.00 0.00 C ATOM 330 C ASN A 22 0.507 4.992 -6.382 1.00 0.00 C ATOM 331 O ASN A 22 1.205 5.992 -6.155 1.00 0.00 O ATOM 332 CB ASN A 22 -0.220 4.399 -8.692 1.00 0.00 C ATOM 333 CG ASN A 22 0.174 3.748 -10.011 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.367 3.538 -10.291 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.798 3.437 -10.831 1.00 0.00 N ATOM 0 H ASN A 22 0.139 2.145 -7.671 1.00 0.00 H new ATOM 0 HA ASN A 22 1.780 4.387 -7.963 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.198 4.029 -8.386 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.317 5.475 -8.836 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.587 3.008 -11.732 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.766 3.624 -10.569 1.00 0.00 H new ATOM 342 N VAL A 23 -0.474 4.584 -5.580 1.00 0.00 N ATOM 343 CA VAL A 23 -0.826 5.336 -4.389 1.00 0.00 C ATOM 344 C VAL A 23 0.377 5.421 -3.439 1.00 0.00 C ATOM 345 O VAL A 23 0.757 6.522 -3.012 1.00 0.00 O ATOM 346 CB VAL A 23 -2.057 4.739 -3.660 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.409 5.559 -2.429 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.246 4.693 -4.606 1.00 0.00 C ATOM 0 H VAL A 23 -1.032 3.744 -5.735 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.101 6.341 -4.708 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.808 3.727 -3.340 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.276 5.120 -1.935 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.563 5.564 -1.741 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.641 6.582 -2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.108 4.272 -4.087 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.482 5.702 -4.943 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.002 4.071 -5.467 1.00 0.00 H new ATOM 358 N CYS A 24 0.994 4.294 -3.184 1.00 0.00 N ATOM 359 CA CYS A 24 2.184 4.198 -2.349 1.00 0.00 C ATOM 360 C CYS A 24 3.330 5.043 -2.910 1.00 0.00 C ATOM 361 O CYS A 24 4.015 5.760 -2.173 1.00 0.00 O ATOM 362 CB CYS A 24 2.577 2.724 -2.201 1.00 0.00 C ATOM 363 SG CYS A 24 1.393 1.791 -1.215 1.00 0.00 S ATOM 0 H CYS A 24 0.684 3.396 -3.554 1.00 0.00 H new ATOM 0 HA CYS A 24 1.963 4.601 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.658 2.272 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.562 2.658 -1.739 1.00 0.00 H new ATOM 368 N ARG A 25 3.487 5.021 -4.215 1.00 0.00 N ATOM 369 CA ARG A 25 4.517 5.802 -4.881 1.00 0.00 C ATOM 370 C ARG A 25 4.255 7.300 -4.740 1.00 0.00 C ATOM 371 O ARG A 25 5.176 8.087 -4.721 1.00 0.00 O ATOM 372 CB ARG A 25 4.654 5.365 -6.336 1.00 0.00 C ATOM 373 CG ARG A 25 5.145 3.926 -6.451 1.00 0.00 C ATOM 374 CD ARG A 25 4.876 3.336 -7.816 1.00 0.00 C ATOM 375 NE ARG A 25 5.719 3.909 -8.852 1.00 0.00 N ATOM 376 CZ ARG A 25 5.303 4.436 -10.021 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.003 4.452 -10.343 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.203 4.937 -10.875 1.00 0.00 N ATOM 0 H ARG A 25 2.909 4.465 -4.846 1.00 0.00 H new ATOM 0 HA ARG A 25 5.473 5.612 -4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.691 5.462 -6.837 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.349 6.028 -6.851 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.215 3.892 -6.247 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.657 3.316 -5.691 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.035 2.258 -7.779 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.829 3.495 -8.076 1.00 0.00 H new ATOM 0 HE ARG A 25 6.724 3.913 -8.677 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.314 4.062 -9.700 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.702 4.854 -11.231 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.195 4.918 -10.639 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.897 5.338 -11.762 1.00 0.00 H new ATOM 392 N THR A 26 2.984 7.680 -4.613 1.00 0.00 N ATOM 393 CA THR A 26 2.654 9.078 -4.365 1.00 0.00 C ATOM 394 C THR A 26 2.907 9.429 -2.867 1.00 0.00 C ATOM 395 O THR A 26 3.169 10.568 -2.528 1.00 0.00 O ATOM 396 CB THR A 26 1.177 9.372 -4.698 1.00 0.00 C ATOM 397 OG1 THR A 26 0.810 8.731 -5.914 1.00 0.00 O ATOM 398 CG2 THR A 26 0.933 10.870 -4.845 1.00 0.00 C ATOM 0 H THR A 26 2.183 7.052 -4.676 1.00 0.00 H new ATOM 0 HA THR A 26 3.291 9.686 -5.008 1.00 0.00 H new ATOM 0 HB THR A 26 0.573 8.990 -3.875 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.857 7.759 -5.798 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.117 11.046 -5.080 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.186 11.373 -3.912 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.555 11.263 -5.649 1.00 0.00 H new ATOM 406 N GLU A 27 2.766 8.431 -1.980 1.00 0.00 N ATOM 407 CA GLU A 27 3.032 8.622 -0.541 1.00 0.00 C ATOM 408 C GLU A 27 4.532 8.674 -0.252 1.00 0.00 C ATOM 409 O GLU A 27 4.955 9.220 0.754 1.00 0.00 O ATOM 410 CB GLU A 27 2.315 7.548 0.303 1.00 0.00 C ATOM 411 CG GLU A 27 0.820 7.728 0.278 1.00 0.00 C ATOM 412 CD GLU A 27 -0.008 6.610 0.849 1.00 0.00 C ATOM 413 OE1 GLU A 27 0.103 6.300 2.021 1.00 0.00 O ATOM 414 OE2 GLU A 27 -0.869 6.122 0.111 1.00 0.00 O ATOM 0 H GLU A 27 2.471 7.487 -2.230 1.00 0.00 H new ATOM 0 HA GLU A 27 2.621 9.589 -0.249 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.569 6.558 -0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.670 7.596 1.332 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.579 8.641 0.822 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.514 7.883 -0.757 1.00 0.00 H new ATOM 421 N GLY A 28 5.314 8.105 -1.143 1.00 0.00 N ATOM 422 CA GLY A 28 6.756 8.190 -1.012 1.00 0.00 C ATOM 423 C GLY A 28 7.396 6.838 -0.893 1.00 0.00 C ATOM 424 O GLY A 28 8.505 6.698 -0.382 1.00 0.00 O ATOM 0 H GLY A 28 4.984 7.585 -1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.168 8.710 -1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.005 8.786 -0.134 1.00 0.00 H new ATOM 428 N PHE A 29 6.700 5.843 -1.353 1.00 0.00 N ATOM 429 CA PHE A 29 7.187 4.501 -1.304 1.00 0.00 C ATOM 430 C PHE A 29 7.593 4.061 -2.682 1.00 0.00 C ATOM 431 O PHE A 29 6.969 4.454 -3.661 1.00 0.00 O ATOM 432 CB PHE A 29 6.121 3.564 -0.769 1.00 0.00 C ATOM 433 CG PHE A 29 5.690 3.869 0.623 1.00 0.00 C ATOM 434 CD1 PHE A 29 6.299 3.251 1.690 1.00 0.00 C ATOM 435 CD2 PHE A 29 4.662 4.763 0.859 1.00 0.00 C ATOM 436 CE1 PHE A 29 5.899 3.513 2.975 1.00 0.00 C ATOM 437 CE2 PHE A 29 4.246 5.042 2.133 1.00 0.00 C ATOM 438 CZ PHE A 29 4.863 4.415 3.204 1.00 0.00 C ATOM 0 H PHE A 29 5.776 5.941 -1.774 1.00 0.00 H new ATOM 0 HA PHE A 29 8.049 4.469 -0.637 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.252 3.607 -1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.498 2.542 -0.806 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.102 2.551 1.514 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.179 5.249 0.024 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.385 3.022 3.805 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.444 5.745 2.302 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.541 4.625 4.213 1.00 0.00 H new ATOM 448 N PRO A 30 8.643 3.245 -2.781 1.00 0.00 N ATOM 449 CA PRO A 30 9.113 2.723 -4.060 1.00 0.00 C ATOM 450 C PRO A 30 8.049 1.885 -4.777 1.00 0.00 C ATOM 451 O PRO A 30 7.950 1.905 -6.011 1.00 0.00 O ATOM 452 CB PRO A 30 10.311 1.830 -3.687 1.00 0.00 C ATOM 453 CG PRO A 30 10.247 1.646 -2.206 1.00 0.00 C ATOM 454 CD PRO A 30 9.483 2.807 -1.655 1.00 0.00 C ATOM 0 HA PRO A 30 9.364 3.533 -4.745 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.257 0.871 -4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.251 2.297 -3.981 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.755 0.706 -1.955 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.249 1.606 -1.779 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.879 2.516 -0.796 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.150 3.602 -1.321 1.00 0.00 H new ATOM 462 N THR A 31 7.238 1.176 -4.008 1.00 0.00 N ATOM 463 CA THR A 31 6.280 0.291 -4.579 1.00 0.00 C ATOM 464 C THR A 31 5.186 -0.026 -3.551 1.00 0.00 C ATOM 465 O THR A 31 5.265 0.404 -2.388 1.00 0.00 O ATOM 466 CB THR A 31 6.998 -1.011 -5.080 1.00 0.00 C ATOM 467 OG1 THR A 31 6.074 -1.935 -5.688 1.00 0.00 O ATOM 468 CG2 THR A 31 7.763 -1.689 -3.940 1.00 0.00 C ATOM 0 H THR A 31 7.237 1.208 -2.988 1.00 0.00 H new ATOM 0 HA THR A 31 5.803 0.765 -5.437 1.00 0.00 H new ATOM 0 HB THR A 31 7.712 -0.708 -5.845 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.559 -2.732 -5.989 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.251 -2.589 -4.314 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.515 -1.004 -3.549 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.068 -1.958 -3.145 1.00 0.00 H new ATOM 476 N GLY A 32 4.196 -0.755 -3.980 1.00 0.00 N ATOM 477 CA GLY A 32 3.096 -1.128 -3.149 1.00 0.00 C ATOM 478 C GLY A 32 2.481 -2.405 -3.648 1.00 0.00 C ATOM 479 O GLY A 32 2.657 -2.763 -4.824 1.00 0.00 O ATOM 0 H GLY A 32 4.133 -1.111 -4.934 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.434 -1.256 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.349 -0.334 -3.143 1.00 0.00 H new ATOM 483 N SER A 33 1.785 -3.084 -2.788 1.00 0.00 N ATOM 484 CA SER A 33 1.149 -4.343 -3.111 1.00 0.00 C ATOM 485 C SER A 33 -0.067 -4.545 -2.185 1.00 0.00 C ATOM 486 O SER A 33 -0.191 -3.889 -1.151 1.00 0.00 O ATOM 487 CB SER A 33 2.166 -5.501 -2.998 1.00 0.00 C ATOM 488 OG SER A 33 1.658 -6.726 -3.519 1.00 0.00 O ATOM 0 H SER A 33 1.635 -2.782 -1.825 1.00 0.00 H new ATOM 0 HA SER A 33 0.794 -4.331 -4.142 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.078 -5.233 -3.532 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.439 -5.640 -1.952 1.00 0.00 H new ATOM 0 HG SER A 33 0.838 -6.551 -4.027 1.00 0.00 H new ATOM 494 N CYS A 34 -0.930 -5.442 -2.546 1.00 0.00 N ATOM 495 CA CYS A 34 -2.174 -5.622 -1.867 1.00 0.00 C ATOM 496 C CYS A 34 -2.101 -6.723 -0.829 1.00 0.00 C ATOM 497 O CYS A 34 -1.314 -7.663 -0.948 1.00 0.00 O ATOM 498 CB CYS A 34 -3.249 -5.926 -2.882 1.00 0.00 C ATOM 499 SG CYS A 34 -3.389 -4.666 -4.198 1.00 0.00 S ATOM 0 H CYS A 34 -0.788 -6.078 -3.331 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.412 -4.700 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.043 -6.894 -3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.207 -6.012 -2.370 1.00 0.00 H new ATOM 504 N ASP A 35 -2.935 -6.594 0.167 1.00 0.00 N ATOM 505 CA ASP A 35 -3.004 -7.488 1.292 1.00 0.00 C ATOM 506 C ASP A 35 -4.466 -7.621 1.708 1.00 0.00 C ATOM 507 O ASP A 35 -5.296 -6.733 1.403 1.00 0.00 O ATOM 508 CB ASP A 35 -2.180 -6.852 2.402 1.00 0.00 C ATOM 509 CG ASP A 35 -2.183 -7.567 3.746 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.248 -8.358 4.003 1.00 0.00 O ATOM 511 OD2 ASP A 35 -3.067 -7.270 4.587 1.00 0.00 O ATOM 0 H ASP A 35 -3.612 -5.833 0.219 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.619 -8.482 1.062 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.148 -6.775 2.059 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.542 -5.835 2.556 1.00 0.00 H new ATOM 516 N PHE A 36 -4.802 -8.692 2.365 1.00 0.00 N ATOM 517 CA PHE A 36 -6.136 -8.921 2.805 1.00 0.00 C ATOM 518 C PHE A 36 -6.064 -9.165 4.282 1.00 0.00 C ATOM 519 O PHE A 36 -5.586 -10.199 4.728 1.00 0.00 O ATOM 520 CB PHE A 36 -6.768 -10.142 2.092 1.00 0.00 C ATOM 521 CG PHE A 36 -8.275 -10.339 2.324 1.00 0.00 C ATOM 522 CD1 PHE A 36 -9.091 -10.726 1.281 1.00 0.00 C ATOM 523 CD2 PHE A 36 -8.860 -10.136 3.576 1.00 0.00 C ATOM 524 CE1 PHE A 36 -10.452 -10.913 1.470 1.00 0.00 C ATOM 525 CE2 PHE A 36 -10.211 -10.316 3.774 1.00 0.00 C ATOM 526 CZ PHE A 36 -11.012 -10.705 2.720 1.00 0.00 C ATOM 0 H PHE A 36 -4.147 -9.435 2.610 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.764 -8.061 2.570 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.593 -10.045 1.020 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.247 -11.042 2.420 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.663 -10.886 0.302 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.240 -9.832 4.406 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -11.075 -11.221 0.643 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.642 -10.153 4.751 1.00 0.00 H new ATOM 0 HZ PHE A 36 -12.072 -10.847 2.869 1.00 0.00 H new ATOM 536 N HIS A 37 -6.504 -8.208 5.030 1.00 0.00 N ATOM 537 CA HIS A 37 -6.511 -8.344 6.460 1.00 0.00 C ATOM 538 C HIS A 37 -7.779 -7.703 6.996 1.00 0.00 C ATOM 539 O HIS A 37 -7.950 -7.525 8.200 1.00 0.00 O ATOM 540 CB HIS A 37 -5.252 -7.666 7.050 1.00 0.00 C ATOM 541 CG HIS A 37 -5.321 -6.179 7.206 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.592 -5.567 8.407 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.112 -5.190 6.326 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.540 -4.269 8.256 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.242 -4.002 7.006 1.00 0.00 N ATOM 0 H HIS A 37 -6.865 -7.320 4.681 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.493 -9.395 6.747 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.051 -8.105 8.027 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.401 -7.906 6.412 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.801 -6.050 9.280 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.884 -5.305 5.277 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.714 -3.538 9.032 1.00 0.00 H new ATOM 554 N VAL A 38 -8.646 -7.345 6.078 1.00 0.00 N ATOM 555 CA VAL A 38 -9.870 -6.622 6.361 1.00 0.00 C ATOM 556 C VAL A 38 -10.889 -7.000 5.344 1.00 0.00 C ATOM 557 O VAL A 38 -10.521 -7.495 4.302 1.00 0.00 O ATOM 558 CB VAL A 38 -9.685 -5.062 6.309 1.00 0.00 C ATOM 559 CG1 VAL A 38 -8.974 -4.525 7.537 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.906 -4.653 5.047 1.00 0.00 C ATOM 0 H VAL A 38 -8.519 -7.552 5.087 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.178 -6.888 7.372 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.684 -4.628 6.283 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.870 -3.443 7.453 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.554 -4.766 8.428 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.986 -4.979 7.613 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.787 -3.570 5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.924 -5.125 5.057 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.454 -4.974 4.161 1.00 0.00 H new ATOM 570 N ALA A 39 -12.155 -6.755 5.644 1.00 0.00 N ATOM 571 CA ALA A 39 -13.239 -7.023 4.720 1.00 0.00 C ATOM 572 C ALA A 39 -13.167 -6.050 3.554 1.00 0.00 C ATOM 573 O ALA A 39 -13.771 -4.983 3.555 1.00 0.00 O ATOM 574 CB ALA A 39 -14.594 -6.962 5.417 1.00 0.00 C ATOM 0 H ALA A 39 -12.457 -6.364 6.536 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.130 -8.037 4.336 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.384 -7.168 4.695 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.627 -7.706 6.213 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.740 -5.969 5.842 1.00 0.00 H new ATOM 580 N GLY A 40 -12.337 -6.399 2.641 1.00 0.00 N ATOM 581 CA GLY A 40 -12.056 -5.630 1.501 1.00 0.00 C ATOM 582 C GLY A 40 -10.680 -5.993 1.049 1.00 0.00 C ATOM 583 O GLY A 40 -10.266 -7.134 1.227 1.00 0.00 O ATOM 0 H GLY A 40 -11.813 -7.273 2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.784 -5.829 0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.117 -4.566 1.730 1.00 0.00 H new ATOM 587 N ARG A 41 -9.956 -5.060 0.500 1.00 0.00 N ATOM 588 CA ARG A 41 -8.598 -5.314 0.057 1.00 0.00 C ATOM 589 C ARG A 41 -7.741 -4.125 0.377 1.00 0.00 C ATOM 590 O ARG A 41 -7.971 -3.038 -0.149 1.00 0.00 O ATOM 591 CB ARG A 41 -8.547 -5.661 -1.439 1.00 0.00 C ATOM 592 CG ARG A 41 -9.189 -6.998 -1.744 1.00 0.00 C ATOM 593 CD ARG A 41 -9.192 -7.413 -3.199 1.00 0.00 C ATOM 594 NE ARG A 41 -7.846 -7.728 -3.700 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.495 -8.831 -4.386 1.00 0.00 C ATOM 596 NH1 ARG A 41 -8.369 -9.828 -4.561 1.00 0.00 N ATOM 597 NH2 ARG A 41 -6.262 -8.931 -4.888 1.00 0.00 N ATOM 0 H ARG A 41 -10.279 -4.105 0.344 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.210 -6.182 0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.052 -4.880 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.509 -5.676 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.673 -7.767 -1.168 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.220 -6.973 -1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.835 -8.284 -3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.621 -6.612 -3.801 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.110 -7.047 -3.510 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.310 -9.756 -4.173 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.095 -10.661 -5.082 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.592 -8.174 -4.750 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.990 -9.764 -5.409 1.00 0.00 H new ATOM 611 N LYS A 42 -6.740 -4.334 1.203 1.00 0.00 N ATOM 612 CA LYS A 42 -5.959 -3.262 1.727 1.00 0.00 C ATOM 613 C LYS A 42 -4.623 -3.168 1.021 1.00 0.00 C ATOM 614 O LYS A 42 -3.967 -4.149 0.788 1.00 0.00 O ATOM 615 CB LYS A 42 -5.800 -3.437 3.260 1.00 0.00 C ATOM 616 CG LYS A 42 -4.969 -2.364 3.973 1.00 0.00 C ATOM 617 CD LYS A 42 -5.445 -0.940 3.700 1.00 0.00 C ATOM 618 CE LYS A 42 -4.666 0.045 4.555 1.00 0.00 C ATOM 619 NZ LYS A 42 -4.852 1.468 4.117 1.00 0.00 N ATOM 0 H LYS A 42 -6.453 -5.258 1.524 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.473 -2.318 1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.793 -3.458 3.709 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.344 -4.408 3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.998 -2.548 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.928 -2.456 3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.314 -0.701 2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.510 -0.857 3.915 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.980 -0.055 5.594 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.606 -0.207 4.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.272 2.093 4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.559 1.567 3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.854 1.732 4.210 1.00 0.00 H new ATOM 633 N CYS A 43 -4.286 -1.983 0.638 1.00 0.00 N ATOM 634 CA CYS A 43 -3.025 -1.685 0.006 1.00 0.00 C ATOM 635 C CYS A 43 -1.943 -1.468 1.047 1.00 0.00 C ATOM 636 O CYS A 43 -2.196 -0.850 2.114 1.00 0.00 O ATOM 637 CB CYS A 43 -3.206 -0.435 -0.839 1.00 0.00 C ATOM 638 SG CYS A 43 -1.702 0.384 -1.420 1.00 0.00 S ATOM 0 H CYS A 43 -4.888 -1.168 0.754 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.716 -2.522 -0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.807 -0.698 -1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.783 0.286 -0.259 1.00 0.00 H new ATOM 643 N TYR A 44 -0.788 -1.988 0.779 1.00 0.00 N ATOM 644 CA TYR A 44 0.359 -1.811 1.596 1.00 0.00 C ATOM 645 C TYR A 44 1.528 -1.419 0.757 1.00 0.00 C ATOM 646 O TYR A 44 1.753 -1.949 -0.317 1.00 0.00 O ATOM 647 CB TYR A 44 0.700 -3.051 2.361 1.00 0.00 C ATOM 648 CG TYR A 44 -0.151 -3.319 3.562 1.00 0.00 C ATOM 649 CD1 TYR A 44 -1.407 -3.841 3.435 1.00 0.00 C ATOM 650 CD2 TYR A 44 0.337 -3.081 4.835 1.00 0.00 C ATOM 651 CE1 TYR A 44 -2.167 -4.129 4.531 1.00 0.00 C ATOM 652 CE2 TYR A 44 -0.412 -3.354 5.942 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.658 -3.882 5.791 1.00 0.00 C ATOM 654 OH TYR A 44 -2.401 -4.173 6.898 1.00 0.00 O ATOM 0 H TYR A 44 -0.617 -2.566 -0.044 1.00 0.00 H new ATOM 0 HA TYR A 44 0.127 -1.023 2.312 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.627 -3.905 1.687 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.740 -2.986 2.681 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.806 -4.029 2.449 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.329 -2.672 4.954 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.156 -4.546 4.414 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.021 -3.153 6.928 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.265 -3.714 6.842 1.00 0.00 H new ATOM 664 N CYS A 45 2.263 -0.539 1.261 1.00 0.00 N ATOM 665 CA CYS A 45 3.372 0.010 0.601 1.00 0.00 C ATOM 666 C CYS A 45 4.617 -0.720 1.019 1.00 0.00 C ATOM 667 O CYS A 45 4.786 -1.050 2.190 1.00 0.00 O ATOM 668 CB CYS A 45 3.441 1.469 0.970 1.00 0.00 C ATOM 669 SG CYS A 45 1.873 2.345 0.673 1.00 0.00 S ATOM 0 H CYS A 45 2.110 -0.153 2.193 1.00 0.00 H new ATOM 0 HA CYS A 45 3.281 -0.089 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.710 1.561 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.234 1.948 0.395 1.00 0.00 H new ATOM 674 N TYR A 46 5.474 -0.985 0.081 1.00 0.00 N ATOM 675 CA TYR A 46 6.676 -1.709 0.351 1.00 0.00 C ATOM 676 C TYR A 46 7.864 -0.831 0.225 1.00 0.00 C ATOM 677 O TYR A 46 7.957 -0.024 -0.699 1.00 0.00 O ATOM 678 CB TYR A 46 6.815 -2.939 -0.530 1.00 0.00 C ATOM 679 CG TYR A 46 5.922 -4.088 -0.151 1.00 0.00 C ATOM 680 CD1 TYR A 46 4.548 -4.014 -0.293 1.00 0.00 C ATOM 681 CD2 TYR A 46 6.466 -5.255 0.340 1.00 0.00 C ATOM 682 CE1 TYR A 46 3.743 -5.069 0.039 1.00 0.00 C ATOM 683 CE2 TYR A 46 5.682 -6.321 0.682 1.00 0.00 C ATOM 684 CZ TYR A 46 4.312 -6.232 0.528 1.00 0.00 C ATOM 685 OH TYR A 46 3.512 -7.306 0.855 1.00 0.00 O ATOM 0 H TYR A 46 5.359 -0.705 -0.893 1.00 0.00 H new ATOM 0 HA TYR A 46 6.614 -2.058 1.382 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.603 -2.656 -1.561 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.851 -3.276 -0.499 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.103 -3.106 -0.673 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.537 -5.329 0.457 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.672 -4.995 -0.080 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.129 -7.225 1.069 1.00 0.00 H new ATOM 0 HH TYR A 46 2.579 -7.013 0.915 1.00 0.00 H new ATOM 695 N LYS A 47 8.756 -0.968 1.156 1.00 0.00 N ATOM 696 CA LYS A 47 9.962 -0.199 1.169 1.00 0.00 C ATOM 697 C LYS A 47 11.089 -1.027 1.753 1.00 0.00 C ATOM 698 O LYS A 47 10.859 -1.846 2.662 1.00 0.00 O ATOM 699 CB LYS A 47 9.783 1.132 1.934 1.00 0.00 C ATOM 700 CG LYS A 47 9.287 0.991 3.368 1.00 0.00 C ATOM 701 CD LYS A 47 9.217 2.334 4.071 1.00 0.00 C ATOM 702 CE LYS A 47 8.809 2.177 5.530 1.00 0.00 C ATOM 703 NZ LYS A 47 9.830 1.420 6.317 1.00 0.00 N ATOM 0 H LYS A 47 8.667 -1.621 1.934 1.00 0.00 H new ATOM 0 HA LYS A 47 10.216 0.064 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.738 1.658 1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.081 1.758 1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.300 0.528 3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.951 0.326 3.919 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.187 2.827 4.014 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.502 2.978 3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.665 3.162 5.975 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.851 1.659 5.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.631 1.522 7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.793 0.414 6.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.777 1.797 6.110 1.00 0.00 H new ATOM 717 N PRO A 48 12.295 -0.875 1.221 1.00 0.00 N ATOM 718 CA PRO A 48 13.449 -1.604 1.699 1.00 0.00 C ATOM 719 C PRO A 48 13.931 -1.106 3.056 1.00 0.00 C ATOM 720 O PRO A 48 14.225 0.073 3.255 1.00 0.00 O ATOM 721 CB PRO A 48 14.511 -1.357 0.621 1.00 0.00 C ATOM 722 CG PRO A 48 14.131 -0.059 0.001 1.00 0.00 C ATOM 723 CD PRO A 48 12.636 0.024 0.092 1.00 0.00 C ATOM 0 HA PRO A 48 13.224 -2.660 1.851 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.510 -1.311 1.054 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.520 -2.160 -0.116 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.600 0.775 0.524 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.461 -0.011 -1.037 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.304 1.045 0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.161 -0.300 -0.834 1.00 0.00 H new ATOM 731 N CYS A 49 13.913 -1.991 3.975 1.00 0.00 N ATOM 732 CA CYS A 49 14.487 -1.801 5.269 1.00 0.00 C ATOM 733 C CYS A 49 15.664 -2.730 5.324 1.00 0.00 C ATOM 734 O CYS A 49 15.722 -3.630 4.491 1.00 0.00 O ATOM 735 CB CYS A 49 13.463 -2.158 6.346 1.00 0.00 C ATOM 736 SG CYS A 49 11.999 -1.079 6.405 1.00 0.00 S ATOM 0 H CYS A 49 13.483 -2.908 3.852 1.00 0.00 H new ATOM 0 HA CYS A 49 14.788 -0.768 5.442 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.133 -3.184 6.186 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.956 -2.130 7.318 1.00 0.00 H new ATOM 741 N PRO A 50 16.646 -2.516 6.203 1.00 0.00 N ATOM 742 CA PRO A 50 17.765 -3.450 6.349 1.00 0.00 C ATOM 743 C PRO A 50 17.242 -4.802 6.811 1.00 0.00 C ATOM 744 O PRO A 50 16.932 -4.933 8.016 1.00 0.00 O ATOM 745 CB PRO A 50 18.644 -2.805 7.438 1.00 0.00 C ATOM 746 CG PRO A 50 18.234 -1.376 7.465 1.00 0.00 C ATOM 747 CD PRO A 50 16.780 -1.359 7.106 1.00 0.00 C ATOM 748 OXT PRO A 50 17.040 -5.714 5.946 1.00 0.00 O ATOM 0 HA PRO A 50 18.312 -3.621 5.422 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.485 -3.280 8.406 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.703 -2.908 7.203 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.398 -0.941 8.451 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.818 -0.789 6.757 1.00 0.00 H new ATOM 0 HD2 PRO A 50 16.146 -1.459 7.987 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.497 -0.428 6.614 1.00 0.00 H new