USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 327 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 17 SER OG : rot 87:sc= 0.351 USER MOD Set 1.2: A 20 GLN : amide:sc= 1.03 K(o=1.4,f=-6.1!) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.602 K(o=0.048,f=-2) USER MOD Set 2.2: A 15 THR OG1 : rot -53:sc= 0.649 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0862 (180deg=-0.328) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.23 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 37:sc= 0.564 USER MOD Single : A 25 SER OG : rot 138:sc= -3.42! USER MOD Single : A 26 HIS : no HE2:sc= -0.0776! C(o=-0.078!,f=-4.9!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -161:sc= -0.175 (180deg=-0.722) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc=-0.00143 (180deg=-0.0769) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.743 2.198 9.854 1.00 0.00 N ATOM 2 CA LEU A 1 3.375 2.102 8.521 1.00 0.00 C ATOM 3 C LEU A 1 2.765 3.134 7.580 1.00 0.00 C ATOM 4 O LEU A 1 1.559 3.125 7.353 1.00 0.00 O ATOM 5 CB LEU A 1 3.141 0.681 7.993 1.00 0.00 C ATOM 6 CG LEU A 1 3.767 0.365 6.632 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.646 -1.121 6.326 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.117 1.184 5.527 1.00 0.00 C ATOM 0 H1 LEU A 1 3.164 1.491 10.490 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.897 3.150 10.244 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.722 2.021 9.768 1.00 0.00 H new ATOM 0 HA LEU A 1 4.444 2.303 8.586 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.531 -0.027 8.724 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.066 0.511 7.926 1.00 0.00 H new ATOM 0 HG LEU A 1 4.823 0.632 6.676 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.095 -1.330 5.355 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.162 -1.694 7.096 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.594 -1.404 6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.581 0.939 4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.052 0.955 5.482 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.251 2.246 5.734 1.00 0.00 H new ATOM 22 N VAL A 2 3.584 4.026 7.039 1.00 0.00 N ATOM 23 CA VAL A 2 3.083 5.055 6.135 1.00 0.00 C ATOM 24 C VAL A 2 3.928 5.167 4.870 1.00 0.00 C ATOM 25 O VAL A 2 5.159 5.157 4.931 1.00 0.00 O ATOM 26 CB VAL A 2 3.027 6.433 6.824 1.00 0.00 C ATOM 27 CG1 VAL A 2 2.506 7.491 5.861 1.00 0.00 C ATOM 28 CG2 VAL A 2 2.166 6.370 8.077 1.00 0.00 C ATOM 0 H VAL A 2 4.589 4.059 7.208 1.00 0.00 H new ATOM 0 HA VAL A 2 2.075 4.749 5.857 1.00 0.00 H new ATOM 0 HB VAL A 2 4.038 6.712 7.121 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.473 8.457 6.365 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.168 7.554 4.997 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.503 7.220 5.531 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.139 7.352 8.549 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.154 6.068 7.808 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.588 5.645 8.772 1.00 0.00 H new ATOM 38 N LEU A 3 3.254 5.289 3.734 1.00 0.00 N ATOM 39 CA LEU A 3 3.912 5.427 2.441 1.00 0.00 C ATOM 40 C LEU A 3 3.832 6.867 1.953 1.00 0.00 C ATOM 41 O LEU A 3 2.758 7.471 1.970 1.00 0.00 O ATOM 42 CB LEU A 3 3.242 4.521 1.407 1.00 0.00 C ATOM 43 CG LEU A 3 3.716 3.068 1.376 1.00 0.00 C ATOM 44 CD1 LEU A 3 3.739 2.471 2.772 1.00 0.00 C ATOM 45 CD2 LEU A 3 2.816 2.250 0.464 1.00 0.00 C ATOM 0 H LEU A 3 2.235 5.295 3.683 1.00 0.00 H new ATOM 0 HA LEU A 3 4.957 5.140 2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.168 4.527 1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.399 4.954 0.419 1.00 0.00 H new ATOM 0 HG LEU A 3 4.734 3.046 0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.080 1.437 2.720 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.418 3.046 3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.736 2.501 3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.159 1.216 0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.792 2.286 0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.850 2.661 -0.545 1.00 0.00 H new ATOM 57 N LYS A 4 4.950 7.400 1.483 1.00 0.00 N ATOM 58 CA LYS A 4 4.977 8.756 0.950 1.00 0.00 C ATOM 59 C LYS A 4 3.902 8.895 -0.113 1.00 0.00 C ATOM 60 O LYS A 4 3.310 9.961 -0.303 1.00 0.00 O ATOM 61 CB LYS A 4 6.335 9.063 0.337 1.00 0.00 C ATOM 62 CG LYS A 4 7.442 9.304 1.348 1.00 0.00 C ATOM 63 CD LYS A 4 7.237 10.615 2.089 1.00 0.00 C ATOM 64 CE LYS A 4 8.377 10.899 3.052 1.00 0.00 C ATOM 65 NZ LYS A 4 8.253 12.247 3.662 1.00 0.00 N ATOM 0 H LYS A 4 5.848 6.917 1.459 1.00 0.00 H new ATOM 0 HA LYS A 4 4.794 9.459 1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.624 8.234 -0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.242 9.944 -0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.471 8.481 2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.406 9.318 0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.156 11.431 1.370 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.296 10.579 2.639 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.388 10.143 3.837 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.328 10.824 2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.047 12.408 4.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.268 12.969 2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.357 12.310 4.186 1.00 0.00 H new ATOM 79 N TYR A 5 3.675 7.792 -0.805 1.00 0.00 N ATOM 80 CA TYR A 5 2.699 7.710 -1.873 1.00 0.00 C ATOM 81 C TYR A 5 2.541 6.258 -2.307 1.00 0.00 C ATOM 82 O TYR A 5 3.496 5.482 -2.268 1.00 0.00 O ATOM 83 CB TYR A 5 3.119 8.598 -3.048 1.00 0.00 C ATOM 84 CG TYR A 5 4.609 8.606 -3.308 1.00 0.00 C ATOM 85 CD1 TYR A 5 5.218 7.596 -4.041 1.00 0.00 C ATOM 86 CD2 TYR A 5 5.405 9.640 -2.829 1.00 0.00 C ATOM 87 CE1 TYR A 5 6.578 7.616 -4.286 1.00 0.00 C ATOM 88 CE2 TYR A 5 6.763 9.668 -3.072 1.00 0.00 C ATOM 89 CZ TYR A 5 7.345 8.654 -3.799 1.00 0.00 C ATOM 90 OH TYR A 5 8.701 8.687 -4.052 1.00 0.00 O ATOM 0 H TYR A 5 4.171 6.917 -0.637 1.00 0.00 H new ATOM 0 HA TYR A 5 1.736 8.071 -1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.605 8.260 -3.948 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.788 9.619 -2.856 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.620 6.783 -4.425 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.952 10.436 -2.256 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.038 6.823 -4.856 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.366 10.481 -2.694 1.00 0.00 H new ATOM 0 HH TYR A 5 9.092 9.485 -3.639 1.00 0.00 H new ATOM 100 N CYS A 6 1.329 5.893 -2.685 1.00 0.00 N ATOM 101 CA CYS A 6 1.025 4.531 -3.093 1.00 0.00 C ATOM 102 C CYS A 6 1.642 4.225 -4.456 1.00 0.00 C ATOM 103 O CYS A 6 1.310 4.868 -5.459 1.00 0.00 O ATOM 104 CB CYS A 6 -0.495 4.343 -3.142 1.00 0.00 C ATOM 105 SG CYS A 6 -1.050 2.609 -3.260 1.00 0.00 S ATOM 0 H CYS A 6 0.531 6.527 -2.718 1.00 0.00 H new ATOM 0 HA CYS A 6 1.452 3.839 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.931 4.789 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.887 4.894 -3.997 1.00 0.00 H new ATOM 110 N PRO A 7 2.553 3.237 -4.515 1.00 0.00 N ATOM 111 CA PRO A 7 3.215 2.845 -5.761 1.00 0.00 C ATOM 112 C PRO A 7 2.201 2.502 -6.845 1.00 0.00 C ATOM 113 O PRO A 7 1.236 1.781 -6.594 1.00 0.00 O ATOM 114 CB PRO A 7 4.021 1.604 -5.366 1.00 0.00 C ATOM 115 CG PRO A 7 4.229 1.733 -3.900 1.00 0.00 C ATOM 116 CD PRO A 7 3.007 2.428 -3.370 1.00 0.00 C ATOM 0 HA PRO A 7 3.830 3.644 -6.174 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.481 0.689 -5.609 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.972 1.565 -5.898 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.354 0.755 -3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.130 2.307 -3.682 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.245 1.716 -3.053 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.241 3.050 -2.506 1.00 0.00 H new ATOM 124 N LYS A 8 2.414 3.037 -8.039 1.00 0.00 N ATOM 125 CA LYS A 8 1.508 2.809 -9.161 1.00 0.00 C ATOM 126 C LYS A 8 1.106 1.341 -9.285 1.00 0.00 C ATOM 127 O LYS A 8 -0.023 1.030 -9.667 1.00 0.00 O ATOM 128 CB LYS A 8 2.128 3.293 -10.475 1.00 0.00 C ATOM 129 CG LYS A 8 3.404 2.568 -10.879 1.00 0.00 C ATOM 130 CD LYS A 8 4.630 3.075 -10.125 1.00 0.00 C ATOM 131 CE LYS A 8 4.908 4.543 -10.414 1.00 0.00 C ATOM 132 NZ LYS A 8 5.042 4.807 -11.871 1.00 0.00 N ATOM 0 H LYS A 8 3.210 3.635 -8.258 1.00 0.00 H new ATOM 0 HA LYS A 8 0.607 3.388 -8.959 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.393 3.179 -11.272 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.343 4.358 -10.389 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.285 1.500 -10.695 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.564 2.691 -11.950 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.480 2.938 -9.054 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.499 2.479 -10.404 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.100 5.152 -10.008 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.823 4.846 -9.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.459 5.748 -12.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.657 4.086 -12.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.104 4.772 -12.318 1.00 0.00 H new ATOM 146 N ILE A 9 2.027 0.441 -8.969 1.00 0.00 N ATOM 147 CA ILE A 9 1.752 -0.988 -9.060 1.00 0.00 C ATOM 148 C ILE A 9 0.589 -1.369 -8.151 1.00 0.00 C ATOM 149 O ILE A 9 -0.230 -2.222 -8.497 1.00 0.00 O ATOM 150 CB ILE A 9 2.989 -1.835 -8.685 1.00 0.00 C ATOM 151 CG1 ILE A 9 2.719 -3.323 -8.936 1.00 0.00 C ATOM 152 CG2 ILE A 9 3.378 -1.604 -7.230 1.00 0.00 C ATOM 153 CD1 ILE A 9 3.900 -4.216 -8.621 1.00 0.00 C ATOM 0 H ILE A 9 2.967 0.673 -8.649 1.00 0.00 H new ATOM 0 HA ILE A 9 1.492 -1.198 -10.098 1.00 0.00 H new ATOM 0 HB ILE A 9 3.820 -1.523 -9.317 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.867 -3.636 -8.332 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.438 -3.461 -9.980 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.251 -2.210 -6.986 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.614 -0.550 -7.079 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.548 -1.887 -6.582 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.635 -5.254 -8.823 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.748 -3.930 -9.243 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.168 -4.107 -7.570 1.00 0.00 H new ATOM 165 N GLY A 10 0.528 -0.736 -6.990 1.00 0.00 N ATOM 166 CA GLY A 10 -0.530 -1.020 -6.043 1.00 0.00 C ATOM 167 C GLY A 10 -1.854 -0.396 -6.429 1.00 0.00 C ATOM 168 O GLY A 10 -2.054 0.003 -7.578 1.00 0.00 O ATOM 0 H GLY A 10 1.195 -0.027 -6.685 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.654 -2.100 -5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.236 -0.655 -5.059 1.00 0.00 H new ATOM 172 N TYR A 11 -2.755 -0.305 -5.461 1.00 0.00 N ATOM 173 CA TYR A 11 -4.076 0.279 -5.670 1.00 0.00 C ATOM 174 C TYR A 11 -4.608 0.816 -4.348 1.00 0.00 C ATOM 175 O TYR A 11 -4.329 0.246 -3.299 1.00 0.00 O ATOM 176 CB TYR A 11 -5.059 -0.763 -6.221 1.00 0.00 C ATOM 177 CG TYR A 11 -4.518 -1.598 -7.362 1.00 0.00 C ATOM 178 CD1 TYR A 11 -3.632 -2.643 -7.125 1.00 0.00 C ATOM 179 CD2 TYR A 11 -4.908 -1.354 -8.674 1.00 0.00 C ATOM 180 CE1 TYR A 11 -3.148 -3.417 -8.161 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.430 -2.125 -9.715 1.00 0.00 C ATOM 182 CZ TYR A 11 -3.550 -3.154 -9.455 1.00 0.00 C ATOM 183 OH TYR A 11 -3.075 -3.926 -10.493 1.00 0.00 O ATOM 0 H TYR A 11 -2.593 -0.633 -4.509 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.982 1.087 -6.396 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.355 -1.428 -5.410 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.960 -0.251 -6.558 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.317 -2.853 -6.113 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.596 -0.548 -8.882 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.459 -4.224 -7.960 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.744 -1.923 -10.728 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.457 -3.609 -11.338 1.00 0.00 H new ATOM 193 N CYS A 12 -5.380 1.889 -4.388 1.00 0.00 N ATOM 194 CA CYS A 12 -5.940 2.458 -3.169 1.00 0.00 C ATOM 195 C CYS A 12 -7.325 1.870 -2.932 1.00 0.00 C ATOM 196 O CYS A 12 -8.202 1.979 -3.793 1.00 0.00 O ATOM 197 CB CYS A 12 -6.048 3.983 -3.282 1.00 0.00 C ATOM 198 SG CYS A 12 -4.502 4.842 -3.740 1.00 0.00 S ATOM 0 H CYS A 12 -5.633 2.382 -5.244 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.282 2.217 -2.335 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.811 4.223 -4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.395 4.378 -2.327 1.00 0.00 H new ATOM 203 N SER A 13 -7.522 1.231 -1.784 1.00 0.00 N ATOM 204 CA SER A 13 -8.805 0.612 -1.477 1.00 0.00 C ATOM 205 C SER A 13 -9.067 0.571 0.028 1.00 0.00 C ATOM 206 O SER A 13 -8.138 0.626 0.838 1.00 0.00 O ATOM 207 CB SER A 13 -8.836 -0.809 -2.046 1.00 0.00 C ATOM 208 OG SER A 13 -8.340 -0.839 -3.375 1.00 0.00 O ATOM 0 H SER A 13 -6.815 1.129 -1.056 1.00 0.00 H new ATOM 0 HA SER A 13 -9.589 1.215 -1.935 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.239 -1.469 -1.417 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.857 -1.189 -2.027 1.00 0.00 H new ATOM 0 HG SER A 13 -8.369 -1.758 -3.714 1.00 0.00 H new ATOM 214 N ASN A 14 -10.341 0.477 0.388 1.00 0.00 N ATOM 215 CA ASN A 14 -10.758 0.421 1.786 1.00 0.00 C ATOM 216 C ASN A 14 -10.124 -0.778 2.472 1.00 0.00 C ATOM 217 O ASN A 14 -9.912 -0.779 3.684 1.00 0.00 O ATOM 218 CB ASN A 14 -12.281 0.301 1.890 1.00 0.00 C ATOM 219 CG ASN A 14 -12.759 -1.123 1.661 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.428 -1.747 0.650 1.00 0.00 O ATOM 221 ND2 ASN A 14 -13.531 -1.651 2.598 1.00 0.00 N ATOM 0 H ASN A 14 -11.113 0.437 -0.277 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.434 1.341 2.273 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -12.604 0.637 2.875 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -12.747 0.961 1.159 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.874 -2.606 2.498 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -13.783 -1.102 3.420 1.00 0.00 H new ATOM 228 N THR A 15 -9.846 -1.802 1.685 1.00 0.00 N ATOM 229 CA THR A 15 -9.257 -3.021 2.195 1.00 0.00 C ATOM 230 C THR A 15 -8.384 -3.673 1.129 1.00 0.00 C ATOM 231 O THR A 15 -8.685 -3.590 -0.065 1.00 0.00 O ATOM 232 CB THR A 15 -10.351 -4.005 2.648 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.294 -4.209 1.585 1.00 0.00 O ATOM 234 CG2 THR A 15 -11.079 -3.485 3.879 1.00 0.00 C ATOM 0 H THR A 15 -10.022 -1.810 0.680 1.00 0.00 H new ATOM 0 HA THR A 15 -8.638 -2.766 3.055 1.00 0.00 H new ATOM 0 HB THR A 15 -9.872 -4.951 2.903 1.00 0.00 H new ATOM 0 HG1 THR A 15 -11.620 -3.342 1.266 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.846 -4.200 4.177 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.368 -3.355 4.695 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.545 -2.527 3.648 1.00 0.00 H new ATOM 242 N CYS A 16 -7.299 -4.296 1.560 1.00 0.00 N ATOM 243 CA CYS A 16 -6.367 -4.937 0.644 1.00 0.00 C ATOM 244 C CYS A 16 -6.412 -6.451 0.782 1.00 0.00 C ATOM 245 O CYS A 16 -6.596 -6.983 1.878 1.00 0.00 O ATOM 246 CB CYS A 16 -4.954 -4.421 0.905 1.00 0.00 C ATOM 247 SG CYS A 16 -4.788 -2.626 0.650 1.00 0.00 S ATOM 0 H CYS A 16 -7.040 -4.372 2.544 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.660 -4.688 -0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.669 -4.664 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.257 -4.941 0.248 1.00 0.00 H new ATOM 252 N SER A 17 -6.248 -7.138 -0.339 1.00 0.00 N ATOM 253 CA SER A 17 -6.266 -8.587 -0.359 1.00 0.00 C ATOM 254 C SER A 17 -5.162 -9.132 0.544 1.00 0.00 C ATOM 255 O SER A 17 -4.104 -8.516 0.678 1.00 0.00 O ATOM 256 CB SER A 17 -6.084 -9.080 -1.792 1.00 0.00 C ATOM 257 OG SER A 17 -6.913 -8.351 -2.685 1.00 0.00 O ATOM 0 H SER A 17 -6.100 -6.708 -1.252 1.00 0.00 H new ATOM 0 HA SER A 17 -7.225 -8.946 0.015 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.040 -8.973 -2.088 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.325 -10.142 -1.850 1.00 0.00 H new ATOM 0 HG SER A 17 -6.445 -7.542 -2.979 1.00 0.00 H new ATOM 263 N LYS A 18 -5.410 -10.271 1.174 1.00 0.00 N ATOM 264 CA LYS A 18 -4.429 -10.865 2.070 1.00 0.00 C ATOM 265 C LYS A 18 -3.048 -10.872 1.432 1.00 0.00 C ATOM 266 O LYS A 18 -2.053 -10.551 2.081 1.00 0.00 O ATOM 267 CB LYS A 18 -4.837 -12.287 2.457 1.00 0.00 C ATOM 268 CG LYS A 18 -6.134 -12.354 3.244 1.00 0.00 C ATOM 269 CD LYS A 18 -6.403 -13.759 3.755 1.00 0.00 C ATOM 270 CE LYS A 18 -7.711 -13.834 4.525 1.00 0.00 C ATOM 271 NZ LYS A 18 -7.922 -15.178 5.122 1.00 0.00 N ATOM 0 H LYS A 18 -6.277 -10.800 1.082 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.391 -10.257 2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.940 -12.886 1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.039 -12.737 3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.086 -11.663 4.085 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.961 -12.031 2.612 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.435 -14.452 2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.583 -14.076 4.399 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.713 -13.081 5.314 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.540 -13.598 3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.824 -15.190 5.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.946 -15.893 4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.144 -15.392 5.778 1.00 0.00 H new ATOM 285 N THR A 19 -2.992 -11.223 0.161 1.00 0.00 N ATOM 286 CA THR A 19 -1.732 -11.260 -0.558 1.00 0.00 C ATOM 287 C THR A 19 -1.294 -9.849 -0.960 1.00 0.00 C ATOM 288 O THR A 19 -0.742 -9.634 -2.043 1.00 0.00 O ATOM 289 CB THR A 19 -1.839 -12.162 -1.800 1.00 0.00 C ATOM 290 OG1 THR A 19 -2.523 -13.378 -1.451 1.00 0.00 O ATOM 291 CG2 THR A 19 -0.459 -12.497 -2.345 1.00 0.00 C ATOM 0 H THR A 19 -3.805 -11.487 -0.395 1.00 0.00 H new ATOM 0 HA THR A 19 -0.977 -11.678 0.107 1.00 0.00 H new ATOM 0 HB THR A 19 -2.397 -11.628 -2.570 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.593 -13.952 -2.242 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.560 -13.136 -3.223 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.056 -11.577 -2.623 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.117 -13.019 -1.581 1.00 0.00 H new ATOM 299 N GLN A 20 -1.540 -8.897 -0.067 1.00 0.00 N ATOM 300 CA GLN A 20 -1.177 -7.503 -0.286 1.00 0.00 C ATOM 301 C GLN A 20 -0.959 -6.813 1.056 1.00 0.00 C ATOM 302 O GLN A 20 -1.696 -7.061 2.013 1.00 0.00 O ATOM 303 CB GLN A 20 -2.269 -6.756 -1.060 1.00 0.00 C ATOM 304 CG GLN A 20 -2.597 -7.344 -2.422 1.00 0.00 C ATOM 305 CD GLN A 20 -3.694 -6.569 -3.126 1.00 0.00 C ATOM 306 OE1 GLN A 20 -4.781 -6.380 -2.583 1.00 0.00 O ATOM 307 NE2 GLN A 20 -3.421 -6.112 -4.340 1.00 0.00 N ATOM 0 H GLN A 20 -1.996 -9.070 0.829 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.260 -7.484 -0.875 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.177 -6.741 -0.457 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.958 -5.720 -1.192 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.700 -7.346 -3.041 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.906 -8.383 -2.304 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.508 -6.289 -4.758 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.124 -5.584 -4.856 1.00 0.00 H new ATOM 316 N ILE A 21 0.047 -5.956 1.127 1.00 0.00 N ATOM 317 CA ILE A 21 0.346 -5.238 2.359 1.00 0.00 C ATOM 318 C ILE A 21 -0.663 -4.116 2.592 1.00 0.00 C ATOM 319 O ILE A 21 -0.870 -3.275 1.721 1.00 0.00 O ATOM 320 CB ILE A 21 1.769 -4.631 2.336 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.819 -5.735 2.181 1.00 0.00 C ATOM 322 CG2 ILE A 21 2.031 -3.816 3.601 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.243 -5.220 2.149 1.00 0.00 C ATOM 0 H ILE A 21 0.670 -5.740 0.349 1.00 0.00 H new ATOM 0 HA ILE A 21 0.285 -5.964 3.169 1.00 0.00 H new ATOM 0 HB ILE A 21 1.841 -3.961 1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.716 -6.441 3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.621 -6.287 1.262 1.00 0.00 H new ATOM 0 HG21 ILE A 21 3.037 -3.399 3.563 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.305 -3.006 3.669 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.938 -4.461 4.475 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.931 -6.058 2.037 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.364 -4.537 1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.461 -4.694 3.078 1.00 0.00 H new ATOM 335 N TRP A 22 -1.265 -4.098 3.775 1.00 0.00 N ATOM 336 CA TRP A 22 -2.231 -3.062 4.137 1.00 0.00 C ATOM 337 C TRP A 22 -1.495 -1.784 4.520 1.00 0.00 C ATOM 338 O TRP A 22 -1.710 -1.220 5.595 1.00 0.00 O ATOM 339 CB TRP A 22 -3.112 -3.522 5.299 1.00 0.00 C ATOM 340 CG TRP A 22 -4.084 -4.598 4.932 1.00 0.00 C ATOM 341 CD1 TRP A 22 -3.798 -5.848 4.465 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.507 -4.506 4.993 1.00 0.00 C ATOM 343 NE1 TRP A 22 -4.963 -6.543 4.244 1.00 0.00 N ATOM 344 CE2 TRP A 22 -6.026 -5.739 4.560 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.393 -3.500 5.378 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.393 -5.990 4.501 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.748 -3.747 5.319 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.237 -4.985 4.884 1.00 0.00 C ATOM 0 H TRP A 22 -1.102 -4.792 4.505 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.871 -2.870 3.276 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.474 -3.882 6.106 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.663 -2.665 5.686 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.804 -6.234 4.294 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -5.026 -7.501 3.901 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -6.024 -2.543 5.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.773 -6.943 4.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.443 -2.974 5.613 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.304 -5.149 4.850 1.00 0.00 H new ATOM 359 N ALA A 23 -0.613 -1.345 3.643 1.00 0.00 N ATOM 360 CA ALA A 23 0.174 -0.150 3.884 1.00 0.00 C ATOM 361 C ALA A 23 -0.650 1.114 3.671 1.00 0.00 C ATOM 362 O ALA A 23 -1.263 1.297 2.623 1.00 0.00 O ATOM 363 CB ALA A 23 1.393 -0.145 2.974 1.00 0.00 C ATOM 0 H ALA A 23 -0.422 -1.801 2.751 1.00 0.00 H new ATOM 0 HA ALA A 23 0.498 -0.161 4.925 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.981 0.754 3.158 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.003 -1.025 3.178 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.070 -0.160 1.933 1.00 0.00 H new ATOM 369 N THR A 24 -0.647 1.998 4.657 1.00 0.00 N ATOM 370 CA THR A 24 -1.373 3.249 4.542 1.00 0.00 C ATOM 371 C THR A 24 -0.512 4.269 3.801 1.00 0.00 C ATOM 372 O THR A 24 0.618 4.552 4.206 1.00 0.00 O ATOM 373 CB THR A 24 -1.779 3.788 5.928 1.00 0.00 C ATOM 374 OG1 THR A 24 -0.750 3.498 6.881 1.00 0.00 O ATOM 375 CG2 THR A 24 -3.091 3.168 6.390 1.00 0.00 C ATOM 0 H THR A 24 -0.152 1.872 5.540 1.00 0.00 H new ATOM 0 HA THR A 24 -2.289 3.071 3.978 1.00 0.00 H new ATOM 0 HB THR A 24 -1.914 4.867 5.850 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.127 3.587 6.453 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.356 3.565 7.370 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.879 3.409 5.676 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.979 2.086 6.455 1.00 0.00 H new ATOM 383 N SER A 25 -1.032 4.796 2.706 1.00 0.00 N ATOM 384 CA SER A 25 -0.302 5.758 1.897 1.00 0.00 C ATOM 385 C SER A 25 -0.777 7.183 2.145 1.00 0.00 C ATOM 386 O SER A 25 -1.945 7.419 2.462 1.00 0.00 O ATOM 387 CB SER A 25 -0.467 5.415 0.424 1.00 0.00 C ATOM 388 OG SER A 25 -1.831 5.208 0.116 1.00 0.00 O ATOM 0 H SER A 25 -1.963 4.572 2.355 1.00 0.00 H new ATOM 0 HA SER A 25 0.749 5.702 2.180 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.067 6.221 -0.191 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.106 4.519 0.186 1.00 0.00 H new ATOM 0 HG SER A 25 -2.041 5.635 -0.741 1.00 0.00 H new ATOM 394 N HIS A 26 0.130 8.130 1.978 1.00 0.00 N ATOM 395 CA HIS A 26 -0.184 9.538 2.154 1.00 0.00 C ATOM 396 C HIS A 26 -0.797 10.084 0.866 1.00 0.00 C ATOM 397 O HIS A 26 -0.494 11.199 0.445 1.00 0.00 O ATOM 398 CB HIS A 26 1.093 10.310 2.518 1.00 0.00 C ATOM 399 CG HIS A 26 0.866 11.730 2.953 1.00 0.00 C ATOM 400 ND1 HIS A 26 0.476 12.743 2.100 1.00 0.00 N ATOM 401 CD2 HIS A 26 0.984 12.303 4.174 1.00 0.00 C ATOM 402 CE1 HIS A 26 0.366 13.869 2.778 1.00 0.00 C ATOM 403 NE2 HIS A 26 0.668 13.630 4.037 1.00 0.00 N ATOM 0 H HIS A 26 1.099 7.947 1.718 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.903 9.659 2.964 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.608 9.777 3.318 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.759 10.311 1.655 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.300 12.637 1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.274 11.806 5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.077 14.826 2.369 1.00 0.00 H new ATOM 412 N GLY A 27 -1.647 9.282 0.230 1.00 0.00 N ATOM 413 CA GLY A 27 -2.270 9.705 -1.012 1.00 0.00 C ATOM 414 C GLY A 27 -3.241 8.681 -1.577 1.00 0.00 C ATOM 415 O GLY A 27 -3.328 8.503 -2.794 1.00 0.00 O ATOM 0 H GLY A 27 -1.914 8.351 0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.799 10.643 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.493 9.905 -1.750 1.00 0.00 H new ATOM 419 N CYS A 28 -3.978 8.022 -0.699 1.00 0.00 N ATOM 420 CA CYS A 28 -4.964 7.025 -1.109 1.00 0.00 C ATOM 421 C CYS A 28 -6.293 7.269 -0.411 1.00 0.00 C ATOM 422 O CYS A 28 -6.325 7.645 0.763 1.00 0.00 O ATOM 423 CB CYS A 28 -4.490 5.603 -0.787 1.00 0.00 C ATOM 424 SG CYS A 28 -3.391 4.857 -2.039 1.00 0.00 S ATOM 0 H CYS A 28 -3.914 8.158 0.310 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.089 7.121 -2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.969 5.617 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.364 4.963 -0.665 1.00 0.00 H new ATOM 429 N LYS A 29 -7.388 7.042 -1.127 1.00 0.00 N ATOM 430 CA LYS A 29 -8.719 7.219 -0.562 1.00 0.00 C ATOM 431 C LYS A 29 -8.802 6.491 0.772 1.00 0.00 C ATOM 432 O LYS A 29 -9.456 6.946 1.708 1.00 0.00 O ATOM 433 CB LYS A 29 -9.785 6.668 -1.514 1.00 0.00 C ATOM 434 CG LYS A 29 -9.867 7.401 -2.846 1.00 0.00 C ATOM 435 CD LYS A 29 -10.890 6.759 -3.773 1.00 0.00 C ATOM 436 CE LYS A 29 -10.456 5.373 -4.228 1.00 0.00 C ATOM 437 NZ LYS A 29 -11.523 4.691 -5.006 1.00 0.00 N ATOM 0 H LYS A 29 -7.380 6.735 -2.100 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.900 8.284 -0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.578 5.615 -1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.757 6.719 -1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.135 8.443 -2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.888 7.398 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.850 6.689 -3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.040 7.396 -4.644 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.557 5.455 -4.838 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.197 4.769 -3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.191 3.750 -5.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.373 4.590 -4.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.752 5.255 -5.849 1.00 0.00 H new ATOM 451 N MET A 30 -8.118 5.355 0.834 1.00 0.00 N ATOM 452 CA MET A 30 -8.080 4.529 2.031 1.00 0.00 C ATOM 453 C MET A 30 -6.694 3.900 2.178 1.00 0.00 C ATOM 454 O MET A 30 -5.699 4.617 2.286 1.00 0.00 O ATOM 455 CB MET A 30 -9.167 3.451 1.969 1.00 0.00 C ATOM 456 CG MET A 30 -10.585 4.006 1.992 1.00 0.00 C ATOM 457 SD MET A 30 -10.971 4.876 3.525 1.00 0.00 S ATOM 458 CE MET A 30 -10.754 3.565 4.729 1.00 0.00 C ATOM 0 H MET A 30 -7.575 4.982 0.055 1.00 0.00 H new ATOM 0 HA MET A 30 -8.274 5.152 2.904 1.00 0.00 H new ATOM 0 HB2 MET A 30 -9.031 2.863 1.061 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.039 2.771 2.811 1.00 0.00 H new ATOM 0 HG2 MET A 30 -10.718 4.686 1.150 1.00 0.00 H new ATOM 0 HG3 MET A 30 -11.293 3.188 1.856 1.00 0.00 H new ATOM 0 HE1 MET A 30 -11.267 3.831 5.653 1.00 0.00 H new ATOM 0 HE2 MET A 30 -11.171 2.638 4.336 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.692 3.428 4.930 1.00 0.00 H new ATOM 468 N TYR A 31 -6.624 2.572 2.167 1.00 0.00 N ATOM 469 CA TYR A 31 -5.348 1.873 2.291 1.00 0.00 C ATOM 470 C TYR A 31 -4.680 1.726 0.932 1.00 0.00 C ATOM 471 O TYR A 31 -5.347 1.754 -0.104 1.00 0.00 O ATOM 472 CB TYR A 31 -5.534 0.467 2.879 1.00 0.00 C ATOM 473 CG TYR A 31 -6.233 0.410 4.217 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.588 0.684 4.326 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.541 0.050 5.366 1.00 0.00 C ATOM 476 CE1 TYR A 31 -8.235 0.607 5.542 1.00 0.00 C ATOM 477 CE2 TYR A 31 -6.181 -0.032 6.587 1.00 0.00 C ATOM 478 CZ TYR A 31 -7.527 0.247 6.670 1.00 0.00 C ATOM 479 OH TYR A 31 -8.171 0.169 7.885 1.00 0.00 O ATOM 0 H TYR A 31 -7.434 1.959 2.074 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.726 2.470 2.957 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.100 -0.134 2.167 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.554 0.002 2.981 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.146 0.962 3.444 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.485 -0.169 5.304 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.290 0.827 5.611 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.629 -0.313 7.472 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.531 -0.098 8.578 1.00 0.00 H new ATOM 489 N CYS A 32 -3.372 1.514 0.954 1.00 0.00 N ATOM 490 CA CYS A 32 -2.611 1.289 -0.261 1.00 0.00 C ATOM 491 C CYS A 32 -2.346 -0.200 -0.360 1.00 0.00 C ATOM 492 O CYS A 32 -1.796 -0.804 0.561 1.00 0.00 O ATOM 493 CB CYS A 32 -1.291 2.069 -0.256 1.00 0.00 C ATOM 494 SG CYS A 32 -0.182 1.701 -1.662 1.00 0.00 S ATOM 0 H CYS A 32 -2.815 1.494 1.808 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.179 1.643 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.515 3.136 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.762 1.855 0.673 1.00 0.00 H new ATOM 499 N CYS A 33 -2.767 -0.792 -1.454 1.00 0.00 N ATOM 500 CA CYS A 33 -2.607 -2.215 -1.652 1.00 0.00 C ATOM 501 C CYS A 33 -1.445 -2.483 -2.581 1.00 0.00 C ATOM 502 O CYS A 33 -1.336 -1.878 -3.646 1.00 0.00 O ATOM 503 CB CYS A 33 -3.894 -2.798 -2.233 1.00 0.00 C ATOM 504 SG CYS A 33 -5.384 -2.377 -1.274 1.00 0.00 S ATOM 0 H CYS A 33 -3.226 -0.307 -2.225 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.401 -2.691 -0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.017 -2.439 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.800 -3.883 -2.285 1.00 0.00 H new ATOM 509 N LEU A 34 -0.581 -3.389 -2.162 1.00 0.00 N ATOM 510 CA LEU A 34 0.592 -3.752 -2.929 1.00 0.00 C ATOM 511 C LEU A 34 0.837 -5.245 -2.802 1.00 0.00 C ATOM 512 O LEU A 34 0.710 -5.805 -1.712 1.00 0.00 O ATOM 513 CB LEU A 34 1.807 -2.968 -2.426 1.00 0.00 C ATOM 514 CG LEU A 34 1.722 -1.453 -2.614 1.00 0.00 C ATOM 515 CD1 LEU A 34 2.675 -0.737 -1.671 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.035 -1.095 -4.053 1.00 0.00 C ATOM 0 H LEU A 34 -0.674 -3.893 -1.280 1.00 0.00 H new ATOM 0 HA LEU A 34 0.431 -3.506 -3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.944 -3.180 -1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.695 -3.334 -2.941 1.00 0.00 H new ATOM 0 HG LEU A 34 0.708 -1.130 -2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.597 0.340 -1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.416 -0.978 -0.640 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.697 -1.059 -1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.973 -0.014 -4.181 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.041 -1.433 -4.301 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.316 -1.580 -4.713 1.00 0.00 H new ATOM 528 N PRO A 35 1.179 -5.908 -3.914 1.00 0.00 N ATOM 529 CA PRO A 35 1.432 -7.346 -3.927 1.00 0.00 C ATOM 530 C PRO A 35 2.305 -7.777 -2.755 1.00 0.00 C ATOM 531 O PRO A 35 3.270 -7.097 -2.411 1.00 0.00 O ATOM 532 CB PRO A 35 2.175 -7.559 -5.247 1.00 0.00 C ATOM 533 CG PRO A 35 1.728 -6.450 -6.136 1.00 0.00 C ATOM 534 CD PRO A 35 1.337 -5.299 -5.246 1.00 0.00 C ATOM 0 HA PRO A 35 0.515 -7.929 -3.839 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.255 -7.533 -5.099 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.936 -8.530 -5.680 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.527 -6.156 -6.817 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.885 -6.765 -6.751 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.102 -4.522 -5.240 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.411 -4.832 -5.583 1.00 0.00 H new ATOM 542 N ALA A 36 1.972 -8.907 -2.147 1.00 0.00 N ATOM 543 CA ALA A 36 2.742 -9.419 -1.021 1.00 0.00 C ATOM 544 C ALA A 36 4.225 -9.445 -1.369 1.00 0.00 C ATOM 545 O ALA A 36 5.087 -9.280 -0.503 1.00 0.00 O ATOM 546 CB ALA A 36 2.257 -10.806 -0.627 1.00 0.00 C ATOM 0 H ALA A 36 1.176 -9.486 -2.413 1.00 0.00 H new ATOM 0 HA ALA A 36 2.597 -8.756 -0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.844 -11.171 0.215 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.206 -10.757 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.373 -11.485 -1.471 1.00 0.00 H new ATOM 552 N SER A 37 4.507 -9.647 -2.650 1.00 0.00 N ATOM 553 CA SER A 37 5.873 -9.686 -3.149 1.00 0.00 C ATOM 554 C SER A 37 6.564 -8.349 -2.904 1.00 0.00 C ATOM 555 O SER A 37 7.768 -8.295 -2.636 1.00 0.00 O ATOM 556 CB SER A 37 5.872 -10.015 -4.648 1.00 0.00 C ATOM 557 OG SER A 37 7.180 -9.956 -5.198 1.00 0.00 O ATOM 0 H SER A 37 3.797 -9.788 -3.369 1.00 0.00 H new ATOM 0 HA SER A 37 6.421 -10.463 -2.616 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.457 -11.011 -4.802 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.224 -9.314 -5.174 1.00 0.00 H new ATOM 0 HG SER A 37 7.143 -10.172 -6.153 1.00 0.00 H new ATOM 563 N TRP A 38 5.790 -7.277 -3.000 1.00 0.00 N ATOM 564 CA TRP A 38 6.297 -5.930 -2.798 1.00 0.00 C ATOM 565 C TRP A 38 7.116 -5.850 -1.517 1.00 0.00 C ATOM 566 O TRP A 38 6.634 -6.205 -0.435 1.00 0.00 O ATOM 567 CB TRP A 38 5.132 -4.942 -2.722 1.00 0.00 C ATOM 568 CG TRP A 38 5.546 -3.505 -2.588 1.00 0.00 C ATOM 569 CD1 TRP A 38 6.157 -2.731 -3.531 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.376 -2.674 -1.434 1.00 0.00 C ATOM 571 NE1 TRP A 38 6.366 -1.463 -3.037 1.00 0.00 N ATOM 572 CE2 TRP A 38 5.898 -1.406 -1.749 1.00 0.00 C ATOM 573 CE3 TRP A 38 4.829 -2.881 -0.166 1.00 0.00 C ATOM 574 CZ2 TRP A 38 5.887 -0.349 -0.836 1.00 0.00 C ATOM 575 CZ3 TRP A 38 4.820 -1.834 0.736 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.345 -0.582 0.397 1.00 0.00 C ATOM 0 H TRP A 38 4.795 -7.318 -3.220 1.00 0.00 H new ATOM 0 HA TRP A 38 6.939 -5.674 -3.641 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.521 -5.050 -3.618 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.502 -5.207 -1.873 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.436 -3.064 -4.520 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.798 -0.692 -3.546 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.420 -3.843 0.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.292 0.618 -1.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.400 -1.985 1.720 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.321 0.216 1.124 1.00 0.00 H new ATOM 587 N LYS A 39 8.342 -5.370 -1.634 1.00 0.00 N ATOM 588 CA LYS A 39 9.202 -5.224 -0.472 1.00 0.00 C ATOM 589 C LYS A 39 8.931 -3.885 0.197 1.00 0.00 C ATOM 590 O LYS A 39 8.848 -2.847 -0.460 1.00 0.00 O ATOM 591 CB LYS A 39 10.688 -5.398 -0.829 1.00 0.00 C ATOM 592 CG LYS A 39 11.123 -4.767 -2.146 1.00 0.00 C ATOM 593 CD LYS A 39 10.936 -3.261 -2.150 1.00 0.00 C ATOM 594 CE LYS A 39 11.678 -2.611 -3.307 1.00 0.00 C ATOM 595 NZ LYS A 39 11.562 -1.129 -3.279 1.00 0.00 N ATOM 0 H LYS A 39 8.763 -5.076 -2.516 1.00 0.00 H new ATOM 0 HA LYS A 39 8.968 -6.020 0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.289 -4.972 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.913 -6.464 -0.865 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.171 -5.002 -2.330 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.550 -5.205 -2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.874 -3.025 -2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.294 -2.846 -1.208 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.730 -2.893 -3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.282 -2.988 -4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.082 -0.725 -4.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.560 -0.858 -3.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.963 -0.766 -2.391 1.00 0.00 H new ATOM 609 N TRP A 40 8.749 -3.920 1.503 1.00 0.00 N ATOM 610 CA TRP A 40 8.444 -2.723 2.260 1.00 0.00 C ATOM 611 C TRP A 40 9.719 -1.962 2.632 1.00 0.00 C ATOM 612 O TRP A 40 10.569 -1.711 1.776 1.00 0.00 O ATOM 613 CB TRP A 40 7.620 -3.086 3.497 1.00 0.00 C ATOM 614 CG TRP A 40 7.201 -1.909 4.330 1.00 0.00 C ATOM 615 CD1 TRP A 40 6.834 -1.945 5.641 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.124 -0.527 3.929 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.527 -0.686 6.080 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.693 0.201 5.052 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.372 0.168 2.736 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.506 1.580 5.022 1.00 0.00 C ATOM 621 CZ3 TRP A 40 7.185 1.537 2.711 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.756 2.229 3.846 1.00 0.00 C ATOM 0 H TRP A 40 8.808 -4.770 2.064 1.00 0.00 H new ATOM 0 HA TRP A 40 7.849 -2.056 1.637 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.728 -3.626 3.179 1.00 0.00 H new ATOM 0 HB3 TRP A 40 8.201 -3.767 4.119 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.791 -2.838 6.247 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.223 -0.447 7.024 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.703 -0.358 1.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.175 2.118 5.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 7.374 2.082 1.798 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.619 3.299 3.793 1.00 0.00 H new ATOM 633 N LYS A 41 9.846 -1.587 3.897 1.00 0.00 N ATOM 634 CA LYS A 41 11.005 -0.845 4.373 1.00 0.00 C ATOM 635 C LYS A 41 11.879 -1.721 5.262 1.00 0.00 C ATOM 636 O LYS A 41 11.530 -2.905 5.462 1.00 0.00 O ATOM 637 CB LYS A 41 10.551 0.403 5.139 1.00 0.00 C ATOM 638 CG LYS A 41 9.759 0.094 6.402 1.00 0.00 C ATOM 639 CD LYS A 41 9.231 1.362 7.064 1.00 0.00 C ATOM 640 CE LYS A 41 10.356 2.275 7.534 1.00 0.00 C ATOM 641 NZ LYS A 41 11.165 1.657 8.619 1.00 0.00 N ATOM 642 OXT LYS A 41 12.909 -1.224 5.758 1.00 0.00 O ATOM 0 H LYS A 41 9.153 -1.787 4.618 1.00 0.00 H new ATOM 0 HA LYS A 41 11.596 -0.537 3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.428 0.993 5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 41 9.940 1.020 4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.924 -0.562 6.156 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.393 -0.446 7.105 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.598 1.901 6.360 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.604 1.092 7.914 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.004 2.514 6.691 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.934 3.216 7.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.818 2.365 9.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.533 1.314 9.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 11.710 0.859 8.234 1.00 0.00 H new TER 656 LYS A 41