USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=16 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 -83:sc= 1.08 USER MOD Set 1.2: A 20 GLN : amide:sc= 0.12 K(o=1.2,f=0.58) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.341 K(o=-0.13,f=-1.2) USER MOD Set 2.2: A 15 THR OG1 : rot -43:sc= 0.212 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+ -159:sc= -0.0932 (180deg=-0.539) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 99:sc= 0.707 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.0828 (180deg=-0.36) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 33:sc= -1.57 USER MOD Single : A 26 HIS : no HE2:sc= -1.54 K(o=-1.5,f=-4.4!) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= -0.0223 (180deg=-0.161) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) 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+ 153:sc= -2.23! (180deg=-4.01!) USER MOD Single : A 41 LYS NZ :NH3+ -108:sc= -1.31 (180deg=-3.22!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.170 1.259 8.854 1.00 0.00 N ATOM 2 CA LEU A 1 3.739 0.802 7.511 1.00 0.00 C ATOM 3 C LEU A 1 2.931 1.889 6.802 1.00 0.00 C ATOM 4 O LEU A 1 1.809 1.649 6.344 1.00 0.00 O ATOM 5 CB LEU A 1 2.897 -0.471 7.672 1.00 0.00 C ATOM 6 CG LEU A 1 2.593 -1.229 6.375 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.872 -1.779 5.760 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.592 -2.349 6.631 1.00 0.00 C ATOM 0 H1 LEU A 1 4.717 0.506 9.318 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.762 2.108 8.758 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.333 1.484 9.429 1.00 0.00 H new ATOM 0 HA LEU A 1 4.617 0.590 6.901 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.416 -1.145 8.353 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.953 -0.204 8.146 1.00 0.00 H new ATOM 0 HG LEU A 1 2.149 -0.530 5.666 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.633 -2.313 4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.551 -0.956 5.536 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.349 -2.462 6.463 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.389 -2.876 5.699 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.005 -3.047 7.359 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.665 -1.927 7.019 1.00 0.00 H new ATOM 22 N VAL A 2 3.502 3.084 6.707 1.00 0.00 N ATOM 23 CA VAL A 2 2.833 4.195 6.051 1.00 0.00 C ATOM 24 C VAL A 2 3.678 4.735 4.904 1.00 0.00 C ATOM 25 O VAL A 2 4.865 5.010 5.068 1.00 0.00 O ATOM 26 CB VAL A 2 2.518 5.340 7.035 1.00 0.00 C ATOM 27 CG1 VAL A 2 1.638 4.847 8.175 1.00 0.00 C ATOM 28 CG2 VAL A 2 3.802 5.953 7.567 1.00 0.00 C ATOM 0 H VAL A 2 4.426 3.306 7.077 1.00 0.00 H new ATOM 0 HA VAL A 2 1.892 3.809 5.660 1.00 0.00 H new ATOM 0 HB VAL A 2 1.968 6.113 6.497 1.00 0.00 H new ATOM 0 HG11 VAL A 2 1.429 5.672 8.856 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.701 4.463 7.772 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.153 4.052 8.715 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.561 6.759 8.260 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.382 5.190 8.086 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.386 6.351 6.737 1.00 0.00 H new ATOM 38 N LEU A 3 3.054 4.875 3.750 1.00 0.00 N ATOM 39 CA LEU A 3 3.710 5.376 2.553 1.00 0.00 C ATOM 40 C LEU A 3 3.490 6.870 2.403 1.00 0.00 C ATOM 41 O LEU A 3 2.558 7.426 2.983 1.00 0.00 O ATOM 42 CB LEU A 3 3.150 4.666 1.320 1.00 0.00 C ATOM 43 CG LEU A 3 3.613 3.223 1.114 1.00 0.00 C ATOM 44 CD1 LEU A 3 3.481 2.415 2.396 1.00 0.00 C ATOM 45 CD2 LEU A 3 2.807 2.582 -0.002 1.00 0.00 C ATOM 0 H LEU A 3 2.070 4.643 3.614 1.00 0.00 H new ATOM 0 HA LEU A 3 4.779 5.181 2.644 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.062 4.673 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.421 5.244 0.437 1.00 0.00 H new ATOM 0 HG LEU A 3 4.667 3.234 0.836 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.818 1.394 2.219 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.092 2.868 3.176 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.438 2.403 2.713 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.139 1.554 -0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.750 2.588 0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.953 3.143 -0.925 1.00 0.00 H new ATOM 57 N LYS A 4 4.320 7.509 1.595 1.00 0.00 N ATOM 58 CA LYS A 4 4.176 8.934 1.332 1.00 0.00 C ATOM 59 C LYS A 4 3.023 9.129 0.357 1.00 0.00 C ATOM 60 O LYS A 4 2.283 10.110 0.419 1.00 0.00 O ATOM 61 CB LYS A 4 5.469 9.525 0.751 1.00 0.00 C ATOM 62 CG LYS A 4 6.567 9.752 1.781 1.00 0.00 C ATOM 63 CD LYS A 4 7.050 8.451 2.403 1.00 0.00 C ATOM 64 CE LYS A 4 7.865 7.615 1.425 1.00 0.00 C ATOM 65 NZ LYS A 4 8.255 6.306 2.014 1.00 0.00 N ATOM 0 H LYS A 4 5.100 7.066 1.110 1.00 0.00 H new ATOM 0 HA LYS A 4 3.971 9.454 2.268 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.845 8.857 -0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.237 10.474 0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.407 10.260 1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.196 10.412 2.565 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.656 8.673 3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.192 7.873 2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.285 7.448 0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.760 8.165 1.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.808 5.764 1.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.830 6.466 2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.400 5.771 2.268 1.00 0.00 H new ATOM 79 N TYR A 5 2.888 8.160 -0.535 1.00 0.00 N ATOM 80 CA TYR A 5 1.847 8.154 -1.551 1.00 0.00 C ATOM 81 C TYR A 5 1.627 6.728 -2.033 1.00 0.00 C ATOM 82 O TYR A 5 2.537 5.900 -1.964 1.00 0.00 O ATOM 83 CB TYR A 5 2.236 9.055 -2.723 1.00 0.00 C ATOM 84 CG TYR A 5 3.483 8.602 -3.454 1.00 0.00 C ATOM 85 CD1 TYR A 5 3.406 7.677 -4.490 1.00 0.00 C ATOM 86 CD2 TYR A 5 4.737 9.091 -3.105 1.00 0.00 C ATOM 87 CE1 TYR A 5 4.540 7.258 -5.161 1.00 0.00 C ATOM 88 CE2 TYR A 5 5.875 8.676 -3.770 1.00 0.00 C ATOM 89 CZ TYR A 5 5.772 7.761 -4.798 1.00 0.00 C ATOM 90 OH TYR A 5 6.906 7.348 -5.470 1.00 0.00 O ATOM 0 H TYR A 5 3.504 7.348 -0.574 1.00 0.00 H new ATOM 0 HA TYR A 5 0.923 8.539 -1.120 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.407 9.095 -3.429 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.390 10.069 -2.354 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.443 7.279 -4.775 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.823 9.807 -2.301 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.462 6.541 -5.965 1.00 0.00 H new ATOM 0 HE2 TYR A 5 6.841 9.066 -3.486 1.00 0.00 H new ATOM 0 HH TYR A 5 7.691 7.797 -5.093 1.00 0.00 H new ATOM 100 N CYS A 6 0.428 6.434 -2.494 1.00 0.00 N ATOM 101 CA CYS A 6 0.106 5.094 -2.963 1.00 0.00 C ATOM 102 C CYS A 6 0.766 4.826 -4.317 1.00 0.00 C ATOM 103 O CYS A 6 0.471 5.505 -5.302 1.00 0.00 O ATOM 104 CB CYS A 6 -1.411 4.920 -3.075 1.00 0.00 C ATOM 105 SG CYS A 6 -1.942 3.191 -3.297 1.00 0.00 S ATOM 0 H CYS A 6 -0.341 7.101 -2.555 1.00 0.00 H new ATOM 0 HA CYS A 6 0.491 4.375 -2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.880 5.321 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.774 5.512 -3.915 1.00 0.00 H new ATOM 110 N PRO A 7 1.669 3.834 -4.391 1.00 0.00 N ATOM 111 CA PRO A 7 2.360 3.486 -5.634 1.00 0.00 C ATOM 112 C PRO A 7 1.407 2.874 -6.658 1.00 0.00 C ATOM 113 O PRO A 7 0.587 2.012 -6.324 1.00 0.00 O ATOM 114 CB PRO A 7 3.419 2.460 -5.204 1.00 0.00 C ATOM 115 CG PRO A 7 3.452 2.514 -3.714 1.00 0.00 C ATOM 116 CD PRO A 7 2.091 2.971 -3.280 1.00 0.00 C ATOM 0 HA PRO A 7 2.789 4.363 -6.118 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.161 1.461 -5.554 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.394 2.703 -5.626 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.686 1.536 -3.294 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.223 3.202 -3.367 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.409 2.133 -3.137 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.129 3.515 -2.336 1.00 0.00 H new ATOM 124 N LYS A 8 1.512 3.329 -7.897 1.00 0.00 N ATOM 125 CA LYS A 8 0.657 2.842 -8.972 1.00 0.00 C ATOM 126 C LYS A 8 0.781 1.330 -9.141 1.00 0.00 C ATOM 127 O LYS A 8 -0.119 0.681 -9.672 1.00 0.00 O ATOM 128 CB LYS A 8 0.985 3.562 -10.284 1.00 0.00 C ATOM 129 CG LYS A 8 2.377 3.277 -10.828 1.00 0.00 C ATOM 130 CD LYS A 8 2.440 1.941 -11.556 1.00 0.00 C ATOM 131 CE LYS A 8 3.751 1.770 -12.306 1.00 0.00 C ATOM 132 NZ LYS A 8 3.948 2.829 -13.331 1.00 0.00 N ATOM 0 H LYS A 8 2.185 4.039 -8.186 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.377 3.060 -8.703 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.249 3.275 -11.035 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.881 4.636 -10.130 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.671 4.076 -11.509 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.094 3.277 -10.007 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.323 1.129 -10.838 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.608 1.869 -12.257 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.579 1.792 -11.598 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.769 0.792 -12.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.634 2.502 -14.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.041 3.036 -13.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.308 3.691 -12.874 1.00 0.00 H new ATOM 146 N ILE A 9 1.901 0.773 -8.695 1.00 0.00 N ATOM 147 CA ILE A 9 2.124 -0.664 -8.811 1.00 0.00 C ATOM 148 C ILE A 9 1.046 -1.429 -8.056 1.00 0.00 C ATOM 149 O ILE A 9 0.660 -2.534 -8.446 1.00 0.00 O ATOM 150 CB ILE A 9 3.517 -1.083 -8.278 1.00 0.00 C ATOM 151 CG1 ILE A 9 3.712 -2.601 -8.398 1.00 0.00 C ATOM 152 CG2 ILE A 9 3.696 -0.641 -6.831 1.00 0.00 C ATOM 153 CD1 ILE A 9 3.590 -3.127 -9.812 1.00 0.00 C ATOM 0 H ILE A 9 2.663 1.288 -8.254 1.00 0.00 H new ATOM 0 HA ILE A 9 2.080 -0.909 -9.872 1.00 0.00 H new ATOM 0 HB ILE A 9 4.273 -0.588 -8.887 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.695 -2.863 -8.007 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.976 -3.102 -7.770 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.681 -0.945 -6.477 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.607 0.444 -6.768 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.928 -1.105 -6.211 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.740 -4.207 -9.813 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.598 -2.899 -10.201 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.344 -2.655 -10.442 1.00 0.00 H new ATOM 165 N GLY A 10 0.562 -0.832 -6.976 1.00 0.00 N ATOM 166 CA GLY A 10 -0.466 -1.464 -6.178 1.00 0.00 C ATOM 167 C GLY A 10 -1.865 -1.009 -6.547 1.00 0.00 C ATOM 168 O GLY A 10 -2.148 -0.710 -7.712 1.00 0.00 O ATOM 0 H GLY A 10 0.865 0.082 -6.638 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.398 -2.545 -6.298 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.285 -1.248 -5.125 1.00 0.00 H new ATOM 172 N TYR A 11 -2.728 -0.953 -5.543 1.00 0.00 N ATOM 173 CA TYR A 11 -4.112 -0.532 -5.702 1.00 0.00 C ATOM 174 C TYR A 11 -4.608 0.022 -4.375 1.00 0.00 C ATOM 175 O TYR A 11 -4.421 -0.612 -3.341 1.00 0.00 O ATOM 176 CB TYR A 11 -5.002 -1.709 -6.111 1.00 0.00 C ATOM 177 CG TYR A 11 -4.497 -2.504 -7.291 1.00 0.00 C ATOM 178 CD1 TYR A 11 -3.435 -3.390 -7.156 1.00 0.00 C ATOM 179 CD2 TYR A 11 -5.094 -2.380 -8.537 1.00 0.00 C ATOM 180 CE1 TYR A 11 -2.985 -4.131 -8.230 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.646 -3.114 -9.618 1.00 0.00 C ATOM 182 CZ TYR A 11 -3.593 -3.990 -9.459 1.00 0.00 C ATOM 183 OH TYR A 11 -3.152 -4.736 -10.530 1.00 0.00 O ATOM 0 H TYR A 11 -2.484 -1.201 -4.584 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.160 0.227 -6.483 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.109 -2.379 -5.258 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.997 -1.330 -6.345 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.954 -3.501 -6.195 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.922 -1.699 -8.664 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.161 -4.818 -8.108 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.118 -3.002 -10.583 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.687 -4.519 -11.322 1.00 0.00 H new ATOM 193 N CYS A 12 -5.236 1.183 -4.393 1.00 0.00 N ATOM 194 CA CYS A 12 -5.743 1.780 -3.160 1.00 0.00 C ATOM 195 C CYS A 12 -7.223 1.449 -2.984 1.00 0.00 C ATOM 196 O CYS A 12 -8.030 1.686 -3.889 1.00 0.00 O ATOM 197 CB CYS A 12 -5.527 3.294 -3.171 1.00 0.00 C ATOM 198 SG CYS A 12 -6.057 4.142 -1.646 1.00 0.00 S ATOM 0 H CYS A 12 -5.409 1.731 -5.236 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.192 1.363 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.469 3.497 -3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.068 3.720 -4.016 1.00 0.00 H new ATOM 203 N SER A 13 -7.581 0.895 -1.832 1.00 0.00 N ATOM 204 CA SER A 13 -8.965 0.526 -1.560 1.00 0.00 C ATOM 205 C SER A 13 -9.275 0.554 -0.063 1.00 0.00 C ATOM 206 O SER A 13 -8.368 0.598 0.771 1.00 0.00 O ATOM 207 CB SER A 13 -9.255 -0.856 -2.153 1.00 0.00 C ATOM 208 OG SER A 13 -8.167 -1.744 -1.943 1.00 0.00 O ATOM 0 H SER A 13 -6.933 0.691 -1.071 1.00 0.00 H new ATOM 0 HA SER A 13 -9.615 1.262 -2.033 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.156 -1.268 -1.699 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.450 -0.762 -3.221 1.00 0.00 H new ATOM 0 HG SER A 13 -8.358 -2.320 -1.173 1.00 0.00 H new ATOM 214 N ASN A 14 -10.565 0.539 0.263 1.00 0.00 N ATOM 215 CA ASN A 14 -11.031 0.571 1.651 1.00 0.00 C ATOM 216 C ASN A 14 -10.349 -0.512 2.474 1.00 0.00 C ATOM 217 O ASN A 14 -10.122 -0.347 3.673 1.00 0.00 O ATOM 218 CB ASN A 14 -12.547 0.371 1.710 1.00 0.00 C ATOM 219 CG ASN A 14 -12.943 -1.090 1.590 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.577 -1.768 0.630 1.00 0.00 O ATOM 221 ND2 ASN A 14 -13.681 -1.587 2.569 1.00 0.00 N ATOM 0 H ASN A 14 -11.317 0.504 -0.425 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.778 1.546 2.067 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -12.927 0.772 2.650 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -13.017 0.939 0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.967 -2.566 2.545 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -13.964 -0.991 3.347 1.00 0.00 H new ATOM 228 N THR A 15 -10.036 -1.616 1.826 1.00 0.00 N ATOM 229 CA THR A 15 -9.389 -2.738 2.479 1.00 0.00 C ATOM 230 C THR A 15 -8.470 -3.444 1.495 1.00 0.00 C ATOM 231 O THR A 15 -8.721 -3.421 0.291 1.00 0.00 O ATOM 232 CB THR A 15 -10.429 -3.727 3.034 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.364 -4.076 2.005 1.00 0.00 O ATOM 234 CG2 THR A 15 -11.174 -3.127 4.218 1.00 0.00 C ATOM 0 H THR A 15 -10.222 -1.761 0.834 1.00 0.00 H new ATOM 0 HA THR A 15 -8.802 -2.359 3.315 1.00 0.00 H new ATOM 0 HB THR A 15 -9.904 -4.620 3.373 1.00 0.00 H new ATOM 0 HG1 THR A 15 -11.614 -3.272 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.903 -3.846 4.591 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.465 -2.885 5.009 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.689 -2.220 3.902 1.00 0.00 H new ATOM 242 N CYS A 16 -7.398 -4.039 1.995 1.00 0.00 N ATOM 243 CA CYS A 16 -6.436 -4.712 1.138 1.00 0.00 C ATOM 244 C CYS A 16 -6.460 -6.223 1.319 1.00 0.00 C ATOM 245 O CYS A 16 -6.635 -6.733 2.427 1.00 0.00 O ATOM 246 CB CYS A 16 -5.034 -4.174 1.415 1.00 0.00 C ATOM 247 SG CYS A 16 -4.830 -2.423 0.963 1.00 0.00 S ATOM 0 H CYS A 16 -7.173 -4.069 2.989 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.715 -4.506 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.808 -4.297 2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.308 -4.771 0.863 1.00 0.00 H new ATOM 252 N SER A 17 -6.276 -6.929 0.213 1.00 0.00 N ATOM 253 CA SER A 17 -6.254 -8.378 0.220 1.00 0.00 C ATOM 254 C SER A 17 -5.102 -8.869 1.084 1.00 0.00 C ATOM 255 O SER A 17 -4.045 -8.241 1.126 1.00 0.00 O ATOM 256 CB SER A 17 -6.107 -8.907 -1.209 1.00 0.00 C ATOM 257 OG SER A 17 -5.025 -8.277 -1.878 1.00 0.00 O ATOM 0 H SER A 17 -6.139 -6.513 -0.708 1.00 0.00 H new ATOM 0 HA SER A 17 -7.191 -8.749 0.634 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.947 -9.985 -1.186 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.031 -8.734 -1.761 1.00 0.00 H new ATOM 0 HG SER A 17 -5.321 -7.416 -2.241 1.00 0.00 H new ATOM 263 N LYS A 18 -5.304 -9.981 1.768 1.00 0.00 N ATOM 264 CA LYS A 18 -4.272 -10.544 2.627 1.00 0.00 C ATOM 265 C LYS A 18 -2.934 -10.577 1.907 1.00 0.00 C ATOM 266 O LYS A 18 -1.886 -10.328 2.503 1.00 0.00 O ATOM 267 CB LYS A 18 -4.674 -11.948 3.078 1.00 0.00 C ATOM 268 CG LYS A 18 -5.984 -11.973 3.853 1.00 0.00 C ATOM 269 CD LYS A 18 -6.447 -13.391 4.142 1.00 0.00 C ATOM 270 CE LYS A 18 -6.843 -14.123 2.870 1.00 0.00 C ATOM 271 NZ LYS A 18 -7.961 -13.448 2.156 1.00 0.00 N ATOM 0 H LYS A 18 -6.173 -10.514 1.747 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.167 -9.910 3.507 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.764 -12.593 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.882 -12.364 3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.860 -11.434 4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.752 -11.450 3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.650 -13.939 4.644 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.295 -13.365 4.826 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.980 -14.190 2.208 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.136 -15.144 3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.376 -14.103 1.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.689 -13.163 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.600 -12.606 1.664 1.00 0.00 H new ATOM 285 N THR A 19 -2.974 -10.877 0.623 1.00 0.00 N ATOM 286 CA THR A 19 -1.768 -10.935 -0.178 1.00 0.00 C ATOM 287 C THR A 19 -1.107 -9.560 -0.279 1.00 0.00 C ATOM 288 O THR A 19 0.121 -9.447 -0.277 1.00 0.00 O ATOM 289 CB THR A 19 -2.071 -11.456 -1.592 1.00 0.00 C ATOM 290 OG1 THR A 19 -2.750 -12.720 -1.514 1.00 0.00 O ATOM 291 CG2 THR A 19 -0.787 -11.609 -2.391 1.00 0.00 C ATOM 0 H THR A 19 -3.832 -11.085 0.112 1.00 0.00 H new ATOM 0 HA THR A 19 -1.084 -11.623 0.318 1.00 0.00 H new ATOM 0 HB THR A 19 -2.712 -10.734 -2.097 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.941 -13.045 -2.419 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.021 -11.979 -3.389 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.290 -10.642 -2.470 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.127 -12.316 -1.888 1.00 0.00 H new ATOM 299 N GLN A 20 -1.924 -8.521 -0.374 1.00 0.00 N ATOM 300 CA GLN A 20 -1.422 -7.157 -0.487 1.00 0.00 C ATOM 301 C GLN A 20 -1.186 -6.520 0.877 1.00 0.00 C ATOM 302 O GLN A 20 -1.995 -6.659 1.793 1.00 0.00 O ATOM 303 CB GLN A 20 -2.397 -6.293 -1.285 1.00 0.00 C ATOM 304 CG GLN A 20 -2.521 -6.691 -2.746 1.00 0.00 C ATOM 305 CD GLN A 20 -3.587 -5.889 -3.464 1.00 0.00 C ATOM 306 OE1 GLN A 20 -4.756 -5.918 -3.085 1.00 0.00 O ATOM 307 NE2 GLN A 20 -3.196 -5.161 -4.496 1.00 0.00 N ATOM 0 H GLN A 20 -2.941 -8.596 -0.375 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.466 -7.212 -1.007 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.381 -6.348 -0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.075 -5.253 -1.228 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.562 -6.547 -3.244 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.759 -7.753 -2.814 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.216 -5.163 -4.780 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.874 -4.597 -5.008 1.00 0.00 H new ATOM 316 N ILE A 21 -0.080 -5.803 0.993 1.00 0.00 N ATOM 317 CA ILE A 21 0.266 -5.115 2.227 1.00 0.00 C ATOM 318 C ILE A 21 -0.697 -3.959 2.470 1.00 0.00 C ATOM 319 O ILE A 21 -0.938 -3.157 1.570 1.00 0.00 O ATOM 320 CB ILE A 21 1.703 -4.550 2.166 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.710 -5.664 1.865 1.00 0.00 C ATOM 322 CG2 ILE A 21 2.057 -3.838 3.467 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.130 -5.165 1.695 1.00 0.00 C ATOM 0 H ILE A 21 0.599 -5.682 0.241 1.00 0.00 H new ATOM 0 HA ILE A 21 0.199 -5.840 3.038 1.00 0.00 H new ATOM 0 HB ILE A 21 1.750 -3.822 1.356 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.684 -6.394 2.674 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.405 -6.183 0.957 1.00 0.00 H new ATOM 0 HG21 ILE A 21 3.073 -3.448 3.403 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.362 -3.015 3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.990 -4.542 4.297 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.789 -6.007 1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.170 -4.457 0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.454 -4.671 2.611 1.00 0.00 H new ATOM 335 N TRP A 22 -1.226 -3.864 3.683 1.00 0.00 N ATOM 336 CA TRP A 22 -2.140 -2.783 4.038 1.00 0.00 C ATOM 337 C TRP A 22 -1.357 -1.501 4.286 1.00 0.00 C ATOM 338 O TRP A 22 -1.497 -0.854 5.329 1.00 0.00 O ATOM 339 CB TRP A 22 -2.961 -3.146 5.277 1.00 0.00 C ATOM 340 CG TRP A 22 -4.004 -4.190 5.018 1.00 0.00 C ATOM 341 CD1 TRP A 22 -3.810 -5.443 4.511 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.409 -4.060 5.245 1.00 0.00 C ATOM 343 NE1 TRP A 22 -5.013 -6.102 4.421 1.00 0.00 N ATOM 344 CE2 TRP A 22 -6.009 -5.272 4.864 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.219 -3.035 5.740 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.381 -5.486 4.962 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.579 -3.247 5.835 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.149 -4.465 5.448 1.00 0.00 C ATOM 0 H TRP A 22 -1.038 -4.522 4.439 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.828 -2.628 3.207 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.288 -3.502 6.057 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.445 -2.247 5.659 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.854 -5.855 4.224 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -5.143 -7.054 4.080 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -5.788 -2.092 6.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.823 -6.425 4.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.214 -2.460 6.214 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.217 -4.601 5.535 1.00 0.00 H new ATOM 359 N ALA A 23 -0.525 -1.143 3.325 1.00 0.00 N ATOM 360 CA ALA A 23 0.290 0.049 3.430 1.00 0.00 C ATOM 361 C ALA A 23 -0.576 1.300 3.388 1.00 0.00 C ATOM 362 O ALA A 23 -1.280 1.554 2.411 1.00 0.00 O ATOM 363 CB ALA A 23 1.324 0.074 2.314 1.00 0.00 C ATOM 0 H ALA A 23 -0.397 -1.666 2.459 1.00 0.00 H new ATOM 0 HA ALA A 23 0.810 0.032 4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.932 0.974 2.402 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.964 -0.805 2.391 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.818 0.071 1.349 1.00 0.00 H new ATOM 369 N THR A 24 -0.518 2.089 4.445 1.00 0.00 N ATOM 370 CA THR A 24 -1.291 3.312 4.500 1.00 0.00 C ATOM 371 C THR A 24 -0.531 4.427 3.793 1.00 0.00 C ATOM 372 O THR A 24 0.483 4.910 4.294 1.00 0.00 O ATOM 373 CB THR A 24 -1.577 3.714 5.956 1.00 0.00 C ATOM 374 OG1 THR A 24 -2.110 2.584 6.663 1.00 0.00 O ATOM 375 CG2 THR A 24 -2.562 4.872 6.022 1.00 0.00 C ATOM 0 H THR A 24 0.052 1.905 5.270 1.00 0.00 H new ATOM 0 HA THR A 24 -2.244 3.145 3.999 1.00 0.00 H new ATOM 0 HB THR A 24 -0.643 4.037 6.417 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.292 2.836 7.592 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.745 5.135 7.064 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.147 5.733 5.498 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.500 4.579 5.551 1.00 0.00 H new ATOM 383 N SER A 25 -1.015 4.824 2.633 1.00 0.00 N ATOM 384 CA SER A 25 -0.372 5.872 1.865 1.00 0.00 C ATOM 385 C SER A 25 -0.875 7.243 2.297 1.00 0.00 C ATOM 386 O SER A 25 -2.081 7.480 2.360 1.00 0.00 O ATOM 387 CB SER A 25 -0.622 5.665 0.374 1.00 0.00 C ATOM 388 OG SER A 25 -2.004 5.510 0.100 1.00 0.00 O ATOM 0 H SER A 25 -1.853 4.436 2.201 1.00 0.00 H new ATOM 0 HA SER A 25 0.701 5.824 2.052 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.232 6.516 -0.184 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.080 4.784 0.031 1.00 0.00 H new ATOM 0 HG SER A 25 -2.525 6.047 0.733 1.00 0.00 H new ATOM 394 N HIS A 26 0.054 8.138 2.584 1.00 0.00 N ATOM 395 CA HIS A 26 -0.277 9.491 3.005 1.00 0.00 C ATOM 396 C HIS A 26 -0.737 10.322 1.811 1.00 0.00 C ATOM 397 O HIS A 26 -0.357 11.486 1.668 1.00 0.00 O ATOM 398 CB HIS A 26 0.937 10.152 3.669 1.00 0.00 C ATOM 399 CG HIS A 26 1.342 9.519 4.966 1.00 0.00 C ATOM 400 ND1 HIS A 26 0.491 9.391 6.040 1.00 0.00 N ATOM 401 CD2 HIS A 26 2.522 8.984 5.362 1.00 0.00 C ATOM 402 CE1 HIS A 26 1.126 8.806 7.036 1.00 0.00 C ATOM 403 NE2 HIS A 26 2.360 8.549 6.655 1.00 0.00 N ATOM 0 H HIS A 26 1.055 7.950 2.533 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.090 9.439 3.729 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.780 10.115 2.979 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.714 11.205 3.844 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -0.481 9.701 6.062 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.423 8.913 4.771 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.704 8.576 8.003 1.00 0.00 H new ATOM 412 N GLY A 27 -1.555 9.724 0.955 1.00 0.00 N ATOM 413 CA GLY A 27 -2.041 10.434 -0.207 1.00 0.00 C ATOM 414 C GLY A 27 -3.195 9.736 -0.894 1.00 0.00 C ATOM 415 O GLY A 27 -3.414 9.931 -2.092 1.00 0.00 O ATOM 0 H GLY A 27 -1.888 8.764 1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.356 11.434 0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.224 10.556 -0.918 1.00 0.00 H new ATOM 419 N CYS A 28 -3.954 8.943 -0.147 1.00 0.00 N ATOM 420 CA CYS A 28 -5.106 8.251 -0.714 1.00 0.00 C ATOM 421 C CYS A 28 -6.222 8.117 0.315 1.00 0.00 C ATOM 422 O CYS A 28 -5.973 7.971 1.513 1.00 0.00 O ATOM 423 CB CYS A 28 -4.737 6.872 -1.260 1.00 0.00 C ATOM 424 SG CYS A 28 -6.107 6.096 -2.186 1.00 0.00 S ATOM 0 H CYS A 28 -3.795 8.764 0.844 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.458 8.859 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.868 6.964 -1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.448 6.223 -0.433 1.00 0.00 H new ATOM 429 N LYS A 29 -7.451 8.194 -0.173 1.00 0.00 N ATOM 430 CA LYS A 29 -8.642 8.110 0.662 1.00 0.00 C ATOM 431 C LYS A 29 -8.661 6.859 1.539 1.00 0.00 C ATOM 432 O LYS A 29 -8.934 6.938 2.736 1.00 0.00 O ATOM 433 CB LYS A 29 -9.894 8.136 -0.224 1.00 0.00 C ATOM 434 CG LYS A 29 -9.841 7.155 -1.393 1.00 0.00 C ATOM 435 CD LYS A 29 -11.145 7.152 -2.179 1.00 0.00 C ATOM 436 CE LYS A 29 -11.079 6.233 -3.391 1.00 0.00 C ATOM 437 NZ LYS A 29 -10.048 6.660 -4.375 1.00 0.00 N ATOM 0 H LYS A 29 -7.652 8.317 -1.165 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.629 8.972 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.766 7.910 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.031 9.145 -0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.017 7.420 -2.055 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.639 6.152 -1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.960 6.835 -1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.374 8.167 -2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.863 5.217 -3.061 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.054 6.209 -3.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.187 6.147 -5.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.134 7.682 -4.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.101 6.450 -3.999 1.00 0.00 H new ATOM 451 N MET A 30 -8.397 5.706 0.940 1.00 0.00 N ATOM 452 CA MET A 30 -8.414 4.445 1.676 1.00 0.00 C ATOM 453 C MET A 30 -7.000 3.910 1.893 1.00 0.00 C ATOM 454 O MET A 30 -6.049 4.686 1.974 1.00 0.00 O ATOM 455 CB MET A 30 -9.272 3.426 0.924 1.00 0.00 C ATOM 456 CG MET A 30 -10.714 3.869 0.727 1.00 0.00 C ATOM 457 SD MET A 30 -11.602 4.050 2.286 1.00 0.00 S ATOM 458 CE MET A 30 -13.195 4.624 1.701 1.00 0.00 C ATOM 0 H MET A 30 -8.169 5.615 -0.050 1.00 0.00 H new ATOM 0 HA MET A 30 -8.848 4.621 2.660 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.823 3.235 -0.051 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.262 2.482 1.470 1.00 0.00 H new ATOM 0 HG2 MET A 30 -10.729 4.819 0.192 1.00 0.00 H new ATOM 0 HG3 MET A 30 -11.231 3.142 0.101 1.00 0.00 H new ATOM 0 HE1 MET A 30 -13.859 4.783 2.551 1.00 0.00 H new ATOM 0 HE2 MET A 30 -13.068 5.562 1.160 1.00 0.00 H new ATOM 0 HE3 MET A 30 -13.629 3.877 1.036 1.00 0.00 H new ATOM 468 N TYR A 31 -6.865 2.589 1.983 1.00 0.00 N ATOM 469 CA TYR A 31 -5.570 1.956 2.184 1.00 0.00 C ATOM 470 C TYR A 31 -4.884 1.725 0.851 1.00 0.00 C ATOM 471 O TYR A 31 -5.549 1.569 -0.174 1.00 0.00 O ATOM 472 CB TYR A 31 -5.714 0.596 2.875 1.00 0.00 C ATOM 473 CG TYR A 31 -6.335 0.631 4.251 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.669 0.972 4.430 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.589 0.287 5.370 1.00 0.00 C ATOM 476 CE1 TYR A 31 -8.239 0.976 5.688 1.00 0.00 C ATOM 477 CE2 TYR A 31 -6.153 0.285 6.629 1.00 0.00 C ATOM 478 CZ TYR A 31 -7.476 0.631 6.783 1.00 0.00 C ATOM 479 OH TYR A 31 -8.038 0.626 8.041 1.00 0.00 O ATOM 0 H TYR A 31 -7.645 1.935 1.919 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.981 2.626 2.811 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.316 -0.053 2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.727 0.140 2.952 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.270 1.238 3.573 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.550 0.016 5.253 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.277 1.248 5.813 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.559 0.013 7.489 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.363 0.359 8.700 1.00 0.00 H new ATOM 489 N CYS A 32 -3.565 1.647 0.878 1.00 0.00 N ATOM 490 CA CYS A 32 -2.808 1.368 -0.323 1.00 0.00 C ATOM 491 C CYS A 32 -2.407 -0.094 -0.291 1.00 0.00 C ATOM 492 O CYS A 32 -1.764 -0.553 0.654 1.00 0.00 O ATOM 493 CB CYS A 32 -1.572 2.262 -0.431 1.00 0.00 C ATOM 494 SG CYS A 32 -0.726 2.155 -2.044 1.00 0.00 S ATOM 0 H CYS A 32 -3.000 1.773 1.718 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.424 1.577 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.866 3.296 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.869 1.991 0.357 1.00 0.00 H new ATOM 499 N CYS A 33 -2.820 -0.825 -1.303 1.00 0.00 N ATOM 500 CA CYS A 33 -2.544 -2.243 -1.381 1.00 0.00 C ATOM 501 C CYS A 33 -1.408 -2.499 -2.351 1.00 0.00 C ATOM 502 O CYS A 33 -1.394 -1.964 -3.458 1.00 0.00 O ATOM 503 CB CYS A 33 -3.805 -2.977 -1.833 1.00 0.00 C ATOM 504 SG CYS A 33 -5.324 -2.400 -1.004 1.00 0.00 S ATOM 0 H CYS A 33 -3.353 -0.456 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.247 -2.611 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.920 -2.854 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.681 -4.044 -1.645 1.00 0.00 H new ATOM 509 N LEU A 34 -0.450 -3.302 -1.929 1.00 0.00 N ATOM 510 CA LEU A 34 0.704 -3.612 -2.755 1.00 0.00 C ATOM 511 C LEU A 34 1.068 -5.082 -2.621 1.00 0.00 C ATOM 512 O LEU A 34 0.957 -5.656 -1.537 1.00 0.00 O ATOM 513 CB LEU A 34 1.883 -2.728 -2.348 1.00 0.00 C ATOM 514 CG LEU A 34 1.685 -1.234 -2.609 1.00 0.00 C ATOM 515 CD1 LEU A 34 2.559 -0.400 -1.687 1.00 0.00 C ATOM 516 CD2 LEU A 34 1.995 -0.916 -4.059 1.00 0.00 C ATOM 0 H LEU A 34 -0.447 -3.754 -1.015 1.00 0.00 H new ATOM 0 HA LEU A 34 0.460 -3.414 -3.799 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.079 -2.874 -1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.771 -3.062 -2.885 1.00 0.00 H new ATOM 0 HG LEU A 34 0.644 -0.984 -2.404 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.399 0.658 -1.893 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.299 -0.611 -0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.607 -0.648 -1.856 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.852 0.150 -4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.029 -1.184 -4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.328 -1.485 -4.707 1.00 0.00 H new ATOM 528 N PRO A 35 1.499 -5.711 -3.722 1.00 0.00 N ATOM 529 CA PRO A 35 1.877 -7.122 -3.723 1.00 0.00 C ATOM 530 C PRO A 35 2.841 -7.444 -2.589 1.00 0.00 C ATOM 531 O PRO A 35 3.738 -6.660 -2.293 1.00 0.00 O ATOM 532 CB PRO A 35 2.571 -7.311 -5.075 1.00 0.00 C ATOM 533 CG PRO A 35 2.023 -6.238 -5.951 1.00 0.00 C ATOM 534 CD PRO A 35 1.655 -5.089 -5.051 1.00 0.00 C ATOM 0 HA PRO A 35 1.018 -7.777 -3.580 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.653 -7.225 -4.977 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.366 -8.299 -5.488 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.761 -5.929 -6.691 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.151 -6.594 -6.500 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.431 -4.323 -5.044 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.733 -4.607 -5.376 1.00 0.00 H new ATOM 542 N ALA A 36 2.666 -8.597 -1.966 1.00 0.00 N ATOM 543 CA ALA A 36 3.541 -9.010 -0.881 1.00 0.00 C ATOM 544 C ALA A 36 4.996 -8.888 -1.318 1.00 0.00 C ATOM 545 O ALA A 36 5.879 -8.549 -0.524 1.00 0.00 O ATOM 546 CB ALA A 36 3.229 -10.441 -0.466 1.00 0.00 C ATOM 0 H ALA A 36 1.927 -9.263 -2.192 1.00 0.00 H new ATOM 0 HA ALA A 36 3.374 -8.360 -0.022 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.892 -10.737 0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.194 -10.505 -0.132 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.378 -11.107 -1.316 1.00 0.00 H new ATOM 552 N SER A 37 5.228 -9.177 -2.592 1.00 0.00 N ATOM 553 CA SER A 37 6.560 -9.118 -3.175 1.00 0.00 C ATOM 554 C SER A 37 7.089 -7.682 -3.185 1.00 0.00 C ATOM 555 O SER A 37 8.303 -7.455 -3.160 1.00 0.00 O ATOM 556 CB SER A 37 6.529 -9.688 -4.595 1.00 0.00 C ATOM 557 OG SER A 37 7.835 -9.994 -5.064 1.00 0.00 O ATOM 0 H SER A 37 4.499 -9.458 -3.248 1.00 0.00 H new ATOM 0 HA SER A 37 7.234 -9.719 -2.565 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.915 -10.588 -4.613 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.060 -8.969 -5.266 1.00 0.00 H new ATOM 0 HG SER A 37 7.780 -10.357 -5.973 1.00 0.00 H new ATOM 563 N TRP A 38 6.178 -6.717 -3.215 1.00 0.00 N ATOM 564 CA TRP A 38 6.553 -5.307 -3.219 1.00 0.00 C ATOM 565 C TRP A 38 7.545 -5.025 -2.101 1.00 0.00 C ATOM 566 O TRP A 38 7.335 -5.425 -0.951 1.00 0.00 O ATOM 567 CB TRP A 38 5.321 -4.424 -3.039 1.00 0.00 C ATOM 568 CG TRP A 38 5.629 -2.957 -2.958 1.00 0.00 C ATOM 569 CD1 TRP A 38 6.098 -2.151 -3.956 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.494 -2.126 -1.802 1.00 0.00 C ATOM 571 NE1 TRP A 38 6.244 -0.863 -3.491 1.00 0.00 N ATOM 572 CE2 TRP A 38 5.881 -0.826 -2.170 1.00 0.00 C ATOM 573 CE3 TRP A 38 5.075 -2.359 -0.491 1.00 0.00 C ATOM 574 CZ2 TRP A 38 5.859 0.239 -1.270 1.00 0.00 C ATOM 575 CZ3 TRP A 38 5.055 -1.304 0.400 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.443 -0.019 0.007 1.00 0.00 C ATOM 0 H TRP A 38 5.172 -6.885 -3.237 1.00 0.00 H new ATOM 0 HA TRP A 38 7.015 -5.080 -4.180 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.638 -4.596 -3.871 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.799 -4.726 -2.131 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.321 -2.476 -4.961 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.569 -0.067 -4.040 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.772 -3.347 -0.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.160 1.232 -1.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.734 -1.474 1.417 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.413 0.786 0.727 1.00 0.00 H new ATOM 587 N LYS A 39 8.621 -4.344 -2.439 1.00 0.00 N ATOM 588 CA LYS A 39 9.641 -4.010 -1.461 1.00 0.00 C ATOM 589 C LYS A 39 9.227 -2.803 -0.642 1.00 0.00 C ATOM 590 O LYS A 39 9.087 -1.697 -1.168 1.00 0.00 O ATOM 591 CB LYS A 39 10.984 -3.744 -2.145 1.00 0.00 C ATOM 592 CG LYS A 39 11.623 -4.983 -2.757 1.00 0.00 C ATOM 593 CD LYS A 39 12.093 -5.974 -1.697 1.00 0.00 C ATOM 594 CE LYS A 39 13.417 -5.560 -1.067 1.00 0.00 C ATOM 595 NZ LYS A 39 13.313 -4.297 -0.287 1.00 0.00 N ATOM 0 H LYS A 39 8.813 -4.010 -3.383 1.00 0.00 H new ATOM 0 HA LYS A 39 9.754 -4.863 -0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.841 -2.998 -2.927 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.672 -3.315 -1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.905 -5.472 -3.416 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.471 -4.685 -3.374 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.334 -6.059 -0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.200 -6.961 -2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.768 -6.358 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.165 -5.438 -1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.037 -4.290 0.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.460 -3.485 -0.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.369 -4.233 0.145 1.00 0.00 H new ATOM 609 N TRP A 40 9.060 -3.020 0.648 1.00 0.00 N ATOM 610 CA TRP A 40 8.695 -1.957 1.555 1.00 0.00 C ATOM 611 C TRP A 40 9.977 -1.321 2.086 1.00 0.00 C ATOM 612 O TRP A 40 10.901 -1.057 1.310 1.00 0.00 O ATOM 613 CB TRP A 40 7.816 -2.512 2.682 1.00 0.00 C ATOM 614 CG TRP A 40 7.326 -1.484 3.662 1.00 0.00 C ATOM 615 CD1 TRP A 40 6.983 -1.713 4.963 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.130 -0.077 3.439 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.579 -0.546 5.559 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.658 0.471 4.648 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.302 0.774 2.341 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.359 1.822 4.789 1.00 0.00 C ATOM 621 CZ3 TRP A 40 7.004 2.115 2.484 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.537 2.628 3.699 1.00 0.00 C ATOM 0 H TRP A 40 9.173 -3.932 1.091 1.00 0.00 H new ATOM 0 HA TRP A 40 8.111 -1.191 1.044 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.954 -3.012 2.239 1.00 0.00 H new ATOM 0 HB3 TRP A 40 8.380 -3.271 3.224 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.024 -2.675 5.453 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.269 -0.452 6.526 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.662 0.389 1.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.999 2.220 5.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 7.134 2.780 1.643 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.313 3.682 3.777 1.00 0.00 H new ATOM 633 N LYS A 41 10.062 -1.098 3.387 1.00 0.00 N ATOM 634 CA LYS A 41 11.262 -0.523 3.968 1.00 0.00 C ATOM 635 C LYS A 41 12.380 -1.557 3.941 1.00 0.00 C ATOM 636 O LYS A 41 13.556 -1.170 3.798 1.00 0.00 O ATOM 637 CB LYS A 41 10.993 -0.058 5.398 1.00 0.00 C ATOM 638 CG LYS A 41 9.668 0.668 5.541 1.00 0.00 C ATOM 639 CD LYS A 41 9.537 1.396 6.870 1.00 0.00 C ATOM 640 CE LYS A 41 9.765 0.479 8.065 1.00 0.00 C ATOM 641 NZ LYS A 41 11.209 0.218 8.307 1.00 0.00 N ATOM 642 OXT LYS A 41 12.070 -2.764 4.042 1.00 0.00 O ATOM 0 H LYS A 41 9.320 -1.305 4.056 1.00 0.00 H new ATOM 0 HA LYS A 41 11.565 0.346 3.384 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.003 -0.921 6.064 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.800 0.601 5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.562 1.385 4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.853 -0.049 5.443 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.255 2.216 6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.544 1.839 6.941 1.00 0.00 H new ATOM 0 HE2 LYS A 41 9.325 0.929 8.955 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.250 -0.467 7.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.435 -0.761 8.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.781 0.874 7.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 11.423 0.358 9.315 1.00 0.00 H new TER 656 LYS A 41