USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=11 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 14 ASN : amide:sc= -0.349 K(o=-2.4,f=-7.2) USER MOD Set 1.2: A 30 MET CE :methyl 178:sc= -2.07 (180deg=-1.93) USER MOD Set 2.1: A 11 TYR OH : rot -111:sc= 1.2 USER MOD Set 2.2: A 20 GLN : amide:sc= 0.416 K(o=1.6,f=0.41) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 110:sc= 0.559 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00434 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -47:sc= 0.299 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -64:sc= -4.74! USER MOD Single : A 26 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-2.8!) USER MOD Single : A 29 LYS NZ :NH3+ 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= -0.832 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.418 1.968 9.752 1.00 0.00 N ATOM 2 CA LEU A 1 3.699 1.881 8.303 1.00 0.00 C ATOM 3 C LEU A 1 2.971 2.994 7.559 1.00 0.00 C ATOM 4 O LEU A 1 1.742 2.980 7.452 1.00 0.00 O ATOM 5 CB LEU A 1 3.232 0.503 7.813 1.00 0.00 C ATOM 6 CG LEU A 1 3.565 0.165 6.357 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.223 -1.286 6.053 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.832 1.093 5.401 1.00 0.00 C ATOM 0 H1 LEU A 1 3.919 1.204 10.249 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.742 2.888 10.114 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.395 1.873 9.914 1.00 0.00 H new ATOM 0 HA LEU A 1 4.766 2.000 8.114 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.676 -0.259 8.454 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.152 0.439 7.943 1.00 0.00 H new ATOM 0 HG LEU A 1 4.636 0.307 6.215 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.467 -1.507 5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.798 -1.940 6.708 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.159 -1.451 6.219 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.086 0.832 4.374 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.757 0.990 5.546 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.127 2.124 5.597 1.00 0.00 H new ATOM 22 N VAL A 2 3.727 3.962 7.049 1.00 0.00 N ATOM 23 CA VAL A 2 3.143 5.078 6.319 1.00 0.00 C ATOM 24 C VAL A 2 3.893 5.351 5.018 1.00 0.00 C ATOM 25 O VAL A 2 5.116 5.507 5.009 1.00 0.00 O ATOM 26 CB VAL A 2 3.119 6.362 7.172 1.00 0.00 C ATOM 27 CG1 VAL A 2 2.477 7.507 6.401 1.00 0.00 C ATOM 28 CG2 VAL A 2 2.389 6.119 8.485 1.00 0.00 C ATOM 0 H VAL A 2 4.743 3.994 7.129 1.00 0.00 H new ATOM 0 HA VAL A 2 2.118 4.792 6.083 1.00 0.00 H new ATOM 0 HB VAL A 2 4.148 6.641 7.401 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.470 8.404 7.020 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.047 7.698 5.492 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.454 7.240 6.138 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.383 7.037 9.073 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.363 5.812 8.280 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.897 5.333 9.044 1.00 0.00 H new ATOM 38 N LEU A 3 3.145 5.421 3.931 1.00 0.00 N ATOM 39 CA LEU A 3 3.695 5.689 2.613 1.00 0.00 C ATOM 40 C LEU A 3 3.434 7.134 2.222 1.00 0.00 C ATOM 41 O LEU A 3 2.398 7.698 2.568 1.00 0.00 O ATOM 42 CB LEU A 3 3.045 4.778 1.574 1.00 0.00 C ATOM 43 CG LEU A 3 3.544 3.335 1.526 1.00 0.00 C ATOM 44 CD1 LEU A 3 3.535 2.703 2.908 1.00 0.00 C ATOM 45 CD2 LEU A 3 2.679 2.532 0.571 1.00 0.00 C ATOM 0 H LEU A 3 2.133 5.293 3.937 1.00 0.00 H new ATOM 0 HA LEU A 3 4.768 5.502 2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.971 4.762 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.192 5.223 0.590 1.00 0.00 H new ATOM 0 HG LEU A 3 4.574 3.335 1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.895 1.676 2.841 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.184 3.273 3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.519 2.706 3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.035 1.502 0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.645 2.547 0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.735 2.969 -0.426 1.00 0.00 H new ATOM 57 N LYS A 4 4.348 7.718 1.471 1.00 0.00 N ATOM 58 CA LYS A 4 4.179 9.082 1.002 1.00 0.00 C ATOM 59 C LYS A 4 3.089 9.104 -0.060 1.00 0.00 C ATOM 60 O LYS A 4 2.329 10.063 -0.188 1.00 0.00 O ATOM 61 CB LYS A 4 5.483 9.618 0.431 1.00 0.00 C ATOM 62 CG LYS A 4 5.393 11.050 -0.073 1.00 0.00 C ATOM 63 CD LYS A 4 4.943 11.999 1.024 1.00 0.00 C ATOM 64 CE LYS A 4 4.865 13.431 0.529 1.00 0.00 C ATOM 65 NZ LYS A 4 4.315 14.343 1.563 1.00 0.00 N ATOM 0 H LYS A 4 5.215 7.271 1.172 1.00 0.00 H new ATOM 0 HA LYS A 4 3.892 9.720 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.255 9.561 1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.801 8.974 -0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.365 11.365 -0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.694 11.100 -0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.967 11.689 1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.637 11.941 1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.859 13.769 0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.240 13.474 -0.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.278 15.312 1.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.356 14.035 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.925 14.322 2.405 1.00 0.00 H new ATOM 79 N TYR A 5 3.030 8.017 -0.813 1.00 0.00 N ATOM 80 CA TYR A 5 2.060 7.850 -1.881 1.00 0.00 C ATOM 81 C TYR A 5 1.992 6.380 -2.271 1.00 0.00 C ATOM 82 O TYR A 5 2.972 5.650 -2.113 1.00 0.00 O ATOM 83 CB TYR A 5 2.464 8.698 -3.087 1.00 0.00 C ATOM 84 CG TYR A 5 3.859 8.393 -3.585 1.00 0.00 C ATOM 85 CD1 TYR A 5 4.119 7.252 -4.335 1.00 0.00 C ATOM 86 CD2 TYR A 5 4.920 9.243 -3.298 1.00 0.00 C ATOM 87 CE1 TYR A 5 5.393 6.968 -4.783 1.00 0.00 C ATOM 88 CE2 TYR A 5 6.197 8.966 -3.741 1.00 0.00 C ATOM 89 CZ TYR A 5 6.428 7.827 -4.482 1.00 0.00 C ATOM 90 OH TYR A 5 7.700 7.546 -4.924 1.00 0.00 O ATOM 0 H TYR A 5 3.658 7.222 -0.699 1.00 0.00 H new ATOM 0 HA TYR A 5 1.078 8.177 -1.538 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.752 8.532 -3.895 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.403 9.753 -2.819 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.310 6.576 -4.571 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.742 10.136 -2.718 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.578 6.078 -5.366 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.010 9.637 -3.509 1.00 0.00 H new ATOM 0 HH TYR A 5 8.313 8.251 -4.628 1.00 0.00 H new ATOM 100 N CYS A 6 0.846 5.950 -2.768 1.00 0.00 N ATOM 101 CA CYS A 6 0.673 4.561 -3.168 1.00 0.00 C ATOM 102 C CYS A 6 1.452 4.303 -4.458 1.00 0.00 C ATOM 103 O CYS A 6 1.169 4.912 -5.493 1.00 0.00 O ATOM 104 CB CYS A 6 -0.817 4.255 -3.359 1.00 0.00 C ATOM 105 SG CYS A 6 -1.215 2.495 -3.637 1.00 0.00 S ATOM 0 H CYS A 6 0.024 6.538 -2.905 1.00 0.00 H new ATOM 0 HA CYS A 6 1.059 3.903 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.359 4.600 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.185 4.833 -4.206 1.00 0.00 H new ATOM 110 N PRO A 7 2.458 3.415 -4.409 1.00 0.00 N ATOM 111 CA PRO A 7 3.291 3.095 -5.571 1.00 0.00 C ATOM 112 C PRO A 7 2.463 2.757 -6.806 1.00 0.00 C ATOM 113 O PRO A 7 1.416 2.117 -6.707 1.00 0.00 O ATOM 114 CB PRO A 7 4.089 1.875 -5.108 1.00 0.00 C ATOM 115 CG PRO A 7 4.167 2.021 -3.630 1.00 0.00 C ATOM 116 CD PRO A 7 2.875 2.665 -3.209 1.00 0.00 C ATOM 0 HA PRO A 7 3.912 3.938 -5.872 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.593 0.946 -5.390 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.082 1.856 -5.558 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.295 1.052 -3.148 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.021 2.635 -3.343 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.131 1.922 -2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.015 3.324 -2.352 1.00 0.00 H new ATOM 124 N LYS A 8 2.943 3.193 -7.963 1.00 0.00 N ATOM 125 CA LYS A 8 2.261 2.946 -9.226 1.00 0.00 C ATOM 126 C LYS A 8 1.856 1.482 -9.351 1.00 0.00 C ATOM 127 O LYS A 8 0.759 1.166 -9.817 1.00 0.00 O ATOM 128 CB LYS A 8 3.166 3.339 -10.400 1.00 0.00 C ATOM 129 CG LYS A 8 2.639 2.891 -11.755 1.00 0.00 C ATOM 130 CD LYS A 8 1.262 3.466 -12.041 1.00 0.00 C ATOM 131 CE LYS A 8 0.651 2.850 -13.286 1.00 0.00 C ATOM 132 NZ LYS A 8 -0.749 3.294 -13.488 1.00 0.00 N ATOM 0 H LYS A 8 3.809 3.724 -8.053 1.00 0.00 H new ATOM 0 HA LYS A 8 1.358 3.555 -9.248 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.287 4.422 -10.407 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.155 2.909 -10.244 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.333 3.202 -12.536 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.592 1.802 -11.785 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.608 3.289 -11.187 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.336 4.546 -12.167 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.248 3.122 -14.157 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.680 1.763 -13.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.133 2.852 -14.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.324 3.013 -12.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.774 4.329 -13.590 1.00 0.00 H new ATOM 146 N ILE A 9 2.746 0.595 -8.936 1.00 0.00 N ATOM 147 CA ILE A 9 2.487 -0.834 -8.999 1.00 0.00 C ATOM 148 C ILE A 9 1.259 -1.179 -8.161 1.00 0.00 C ATOM 149 O ILE A 9 0.463 -2.054 -8.519 1.00 0.00 O ATOM 150 CB ILE A 9 3.719 -1.639 -8.514 1.00 0.00 C ATOM 151 CG1 ILE A 9 3.523 -3.148 -8.723 1.00 0.00 C ATOM 152 CG2 ILE A 9 4.018 -1.335 -7.050 1.00 0.00 C ATOM 153 CD1 ILE A 9 2.540 -3.790 -7.768 1.00 0.00 C ATOM 0 H ILE A 9 3.658 0.841 -8.550 1.00 0.00 H new ATOM 0 HA ILE A 9 2.294 -1.106 -10.037 1.00 0.00 H new ATOM 0 HB ILE A 9 4.574 -1.329 -9.115 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.183 -3.320 -9.744 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.488 -3.645 -8.620 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.886 -1.910 -6.729 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.224 -0.271 -6.934 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.157 -1.606 -6.439 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.463 -4.855 -7.987 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.886 -3.654 -6.743 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.562 -3.324 -7.885 1.00 0.00 H new ATOM 165 N GLY A 10 1.111 -0.468 -7.055 1.00 0.00 N ATOM 166 CA GLY A 10 -0.013 -0.673 -6.165 1.00 0.00 C ATOM 167 C GLY A 10 -1.258 0.061 -6.610 1.00 0.00 C ATOM 168 O GLY A 10 -1.266 0.740 -7.639 1.00 0.00 O ATOM 0 H GLY A 10 1.760 0.259 -6.754 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.229 -1.739 -6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.259 -0.342 -5.163 1.00 0.00 H new ATOM 172 N TYR A 11 -2.303 -0.067 -5.815 1.00 0.00 N ATOM 173 CA TYR A 11 -3.577 0.586 -6.069 1.00 0.00 C ATOM 174 C TYR A 11 -4.289 0.748 -4.738 1.00 0.00 C ATOM 175 O TYR A 11 -4.253 -0.155 -3.913 1.00 0.00 O ATOM 176 CB TYR A 11 -4.425 -0.230 -7.051 1.00 0.00 C ATOM 177 CG TYR A 11 -4.863 -1.576 -6.519 1.00 0.00 C ATOM 178 CD1 TYR A 11 -5.956 -1.685 -5.671 1.00 0.00 C ATOM 179 CD2 TYR A 11 -4.191 -2.737 -6.875 1.00 0.00 C ATOM 180 CE1 TYR A 11 -6.366 -2.913 -5.189 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.596 -3.968 -6.400 1.00 0.00 C ATOM 182 CZ TYR A 11 -5.683 -4.052 -5.558 1.00 0.00 C ATOM 183 OH TYR A 11 -6.091 -5.278 -5.084 1.00 0.00 O ATOM 0 H TYR A 11 -2.293 -0.632 -4.966 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.414 1.562 -6.527 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.310 0.348 -7.318 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.855 -0.382 -7.967 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.495 -0.795 -5.383 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.338 -2.676 -7.534 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.217 -2.980 -4.527 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.063 -4.862 -6.687 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.423 -5.624 -4.456 1.00 0.00 H new ATOM 193 N CYS A 12 -4.900 1.891 -4.502 1.00 0.00 N ATOM 194 CA CYS A 12 -5.558 2.131 -3.227 1.00 0.00 C ATOM 195 C CYS A 12 -7.031 1.757 -3.270 1.00 0.00 C ATOM 196 O CYS A 12 -7.745 2.069 -4.226 1.00 0.00 O ATOM 197 CB CYS A 12 -5.382 3.593 -2.818 1.00 0.00 C ATOM 198 SG CYS A 12 -3.636 4.088 -2.645 1.00 0.00 S ATOM 0 H CYS A 12 -4.957 2.663 -5.166 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.088 1.491 -2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.861 4.231 -3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.896 3.763 -1.872 1.00 0.00 H new ATOM 203 N SER A 13 -7.465 1.073 -2.220 1.00 0.00 N ATOM 204 CA SER A 13 -8.838 0.619 -2.084 1.00 0.00 C ATOM 205 C SER A 13 -9.184 0.515 -0.603 1.00 0.00 C ATOM 206 O SER A 13 -8.291 0.367 0.232 1.00 0.00 O ATOM 207 CB SER A 13 -9.006 -0.742 -2.762 1.00 0.00 C ATOM 208 OG SER A 13 -8.343 -0.768 -4.017 1.00 0.00 O ATOM 0 H SER A 13 -6.868 0.817 -1.434 1.00 0.00 H new ATOM 0 HA SER A 13 -9.509 1.331 -2.564 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.606 -1.525 -2.118 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.066 -0.955 -2.902 1.00 0.00 H new ATOM 0 HG SER A 13 -7.560 -1.354 -3.961 1.00 0.00 H new ATOM 214 N ASN A 14 -10.466 0.597 -0.274 1.00 0.00 N ATOM 215 CA ASN A 14 -10.901 0.511 1.118 1.00 0.00 C ATOM 216 C ASN A 14 -10.356 -0.753 1.768 1.00 0.00 C ATOM 217 O ASN A 14 -10.200 -0.822 2.989 1.00 0.00 O ATOM 218 CB ASN A 14 -12.427 0.524 1.218 1.00 0.00 C ATOM 219 CG ASN A 14 -12.908 0.482 2.658 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.650 1.401 3.438 1.00 0.00 O ATOM 221 ND2 ASN A 14 -13.611 -0.580 3.021 1.00 0.00 N ATOM 0 H ASN A 14 -11.222 0.722 -0.947 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.510 1.382 1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -12.813 1.421 0.734 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -12.832 -0.331 0.676 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.960 -0.658 3.976 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -13.803 -1.320 2.345 1.00 0.00 H new ATOM 228 N THR A 15 -10.069 -1.748 0.942 1.00 0.00 N ATOM 229 CA THR A 15 -9.540 -3.014 1.418 1.00 0.00 C ATOM 230 C THR A 15 -8.665 -3.665 0.345 1.00 0.00 C ATOM 231 O THR A 15 -9.019 -3.672 -0.838 1.00 0.00 O ATOM 232 CB THR A 15 -10.681 -3.969 1.824 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.692 -3.989 0.806 1.00 0.00 O ATOM 234 CG2 THR A 15 -11.305 -3.546 3.148 1.00 0.00 C ATOM 0 H THR A 15 -10.195 -1.700 -0.069 1.00 0.00 H new ATOM 0 HA THR A 15 -8.928 -2.815 2.298 1.00 0.00 H new ATOM 0 HB THR A 15 -10.258 -4.967 1.941 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.411 -4.599 1.071 1.00 0.00 H new ATOM 0 HG21 THR A 15 -12.106 -4.237 3.410 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.545 -3.559 3.929 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.711 -2.539 3.054 1.00 0.00 H new ATOM 242 N CYS A 16 -7.515 -4.182 0.761 1.00 0.00 N ATOM 243 CA CYS A 16 -6.572 -4.810 -0.159 1.00 0.00 C ATOM 244 C CYS A 16 -6.478 -6.312 0.080 1.00 0.00 C ATOM 245 O CYS A 16 -6.602 -6.784 1.213 1.00 0.00 O ATOM 246 CB CYS A 16 -5.192 -4.170 -0.005 1.00 0.00 C ATOM 247 SG CYS A 16 -5.171 -2.382 -0.359 1.00 0.00 S ATOM 0 H CYS A 16 -7.211 -4.179 1.735 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.936 -4.654 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.836 -4.334 1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.492 -4.672 -0.673 1.00 0.00 H new ATOM 252 N SER A 17 -6.256 -7.058 -0.992 1.00 0.00 N ATOM 253 CA SER A 17 -6.137 -8.505 -0.913 1.00 0.00 C ATOM 254 C SER A 17 -5.077 -8.893 0.116 1.00 0.00 C ATOM 255 O SER A 17 -4.035 -8.248 0.212 1.00 0.00 O ATOM 256 CB SER A 17 -5.766 -9.056 -2.288 1.00 0.00 C ATOM 257 OG SER A 17 -6.633 -8.542 -3.285 1.00 0.00 O ATOM 0 H SER A 17 -6.154 -6.680 -1.934 1.00 0.00 H new ATOM 0 HA SER A 17 -7.091 -8.929 -0.599 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.735 -8.793 -2.525 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.822 -10.144 -2.276 1.00 0.00 H new ATOM 0 HG SER A 17 -6.378 -8.905 -4.159 1.00 0.00 H new ATOM 263 N LYS A 18 -5.344 -9.940 0.888 1.00 0.00 N ATOM 264 CA LYS A 18 -4.400 -10.388 1.905 1.00 0.00 C ATOM 265 C LYS A 18 -3.013 -10.575 1.301 1.00 0.00 C ATOM 266 O LYS A 18 -2.000 -10.264 1.932 1.00 0.00 O ATOM 267 CB LYS A 18 -4.876 -11.688 2.558 1.00 0.00 C ATOM 268 CG LYS A 18 -5.134 -12.813 1.570 1.00 0.00 C ATOM 269 CD LYS A 18 -5.438 -14.125 2.277 1.00 0.00 C ATOM 270 CE LYS A 18 -6.654 -14.014 3.184 1.00 0.00 C ATOM 271 NZ LYS A 18 -7.084 -15.339 3.693 1.00 0.00 N ATOM 0 H LYS A 18 -6.200 -10.491 0.830 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.344 -9.620 2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.128 -12.016 3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.792 -11.490 3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.970 -12.545 0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.263 -12.940 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.609 -14.906 1.536 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.573 -14.429 2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.422 -13.360 4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.475 -13.551 2.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.915 -15.222 4.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.329 -15.956 2.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.309 -15.770 4.237 1.00 0.00 H new ATOM 285 N THR A 19 -2.972 -11.070 0.071 1.00 0.00 N ATOM 286 CA THR A 19 -1.709 -11.287 -0.619 1.00 0.00 C ATOM 287 C THR A 19 -1.062 -9.948 -0.987 1.00 0.00 C ATOM 288 O THR A 19 -0.157 -9.886 -1.828 1.00 0.00 O ATOM 289 CB THR A 19 -1.911 -12.146 -1.889 1.00 0.00 C ATOM 290 OG1 THR A 19 -0.650 -12.640 -2.363 1.00 0.00 O ATOM 291 CG2 THR A 19 -2.592 -11.346 -2.991 1.00 0.00 C ATOM 0 H THR A 19 -3.798 -11.328 -0.468 1.00 0.00 H new ATOM 0 HA THR A 19 -1.045 -11.826 0.058 1.00 0.00 H new ATOM 0 HB THR A 19 -2.552 -12.986 -1.623 1.00 0.00 H new ATOM 0 HG1 THR A 19 0.001 -11.908 -2.385 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.721 -11.976 -3.871 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.567 -11.005 -2.643 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.976 -10.484 -3.248 1.00 0.00 H new ATOM 299 N GLN A 20 -1.527 -8.885 -0.336 1.00 0.00 N ATOM 300 CA GLN A 20 -1.018 -7.544 -0.555 1.00 0.00 C ATOM 301 C GLN A 20 -0.899 -6.820 0.777 1.00 0.00 C ATOM 302 O GLN A 20 -1.710 -7.028 1.681 1.00 0.00 O ATOM 303 CB GLN A 20 -1.942 -6.747 -1.479 1.00 0.00 C ATOM 304 CG GLN A 20 -2.150 -7.378 -2.842 1.00 0.00 C ATOM 305 CD GLN A 20 -2.898 -6.459 -3.786 1.00 0.00 C ATOM 306 OE1 GLN A 20 -4.020 -6.036 -3.504 1.00 0.00 O ATOM 307 NE2 GLN A 20 -2.282 -6.147 -4.915 1.00 0.00 N ATOM 0 H GLN A 20 -2.271 -8.935 0.360 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.039 -7.625 -1.028 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.911 -6.630 -0.993 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.530 -5.747 -1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.183 -7.632 -3.275 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.704 -8.310 -2.729 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.352 -6.520 -5.109 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.737 -5.534 -5.591 1.00 0.00 H new ATOM 316 N ILE A 21 0.107 -5.978 0.897 1.00 0.00 N ATOM 317 CA ILE A 21 0.327 -5.223 2.117 1.00 0.00 C ATOM 318 C ILE A 21 -0.684 -4.087 2.239 1.00 0.00 C ATOM 319 O ILE A 21 -0.793 -3.253 1.342 1.00 0.00 O ATOM 320 CB ILE A 21 1.751 -4.625 2.150 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.799 -5.735 2.011 1.00 0.00 C ATOM 322 CG2 ILE A 21 1.969 -3.834 3.436 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.224 -5.224 1.940 1.00 0.00 C ATOM 0 H ILE A 21 0.790 -5.798 0.161 1.00 0.00 H new ATOM 0 HA ILE A 21 0.206 -5.914 2.952 1.00 0.00 H new ATOM 0 HB ILE A 21 1.861 -3.942 1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.709 -6.416 2.858 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.585 -6.314 1.112 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.977 -3.420 3.442 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.243 -3.023 3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.842 -4.493 4.295 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.908 -6.067 1.842 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.332 -4.567 1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.458 -4.670 2.849 1.00 0.00 H new ATOM 335 N TRP A 22 -1.391 -4.040 3.361 1.00 0.00 N ATOM 336 CA TRP A 22 -2.361 -2.980 3.619 1.00 0.00 C ATOM 337 C TRP A 22 -1.616 -1.727 4.048 1.00 0.00 C ATOM 338 O TRP A 22 -1.889 -1.145 5.101 1.00 0.00 O ATOM 339 CB TRP A 22 -3.350 -3.399 4.708 1.00 0.00 C ATOM 340 CG TRP A 22 -4.268 -4.508 4.302 1.00 0.00 C ATOM 341 CD1 TRP A 22 -3.921 -5.739 3.826 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.697 -4.476 4.330 1.00 0.00 C ATOM 343 NE1 TRP A 22 -5.049 -6.480 3.575 1.00 0.00 N ATOM 344 CE2 TRP A 22 -6.153 -5.724 3.873 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.633 -3.511 4.703 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.507 -6.031 3.782 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.974 -3.814 4.611 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.403 -5.065 4.153 1.00 0.00 C ATOM 0 H TRP A 22 -1.311 -4.727 4.111 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.927 -2.785 2.708 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.792 -3.708 5.592 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.947 -2.533 4.995 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.908 -6.080 3.670 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -5.063 -7.438 3.224 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -6.312 -2.543 5.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.839 -6.997 3.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.706 -3.074 4.897 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.461 -5.272 4.091 1.00 0.00 H new ATOM 359 N ALA A 23 -0.648 -1.343 3.237 1.00 0.00 N ATOM 360 CA ALA A 23 0.183 -0.191 3.516 1.00 0.00 C ATOM 361 C ALA A 23 -0.608 1.111 3.476 1.00 0.00 C ATOM 362 O ALA A 23 -1.275 1.419 2.488 1.00 0.00 O ATOM 363 CB ALA A 23 1.335 -0.135 2.524 1.00 0.00 C ATOM 0 H ALA A 23 -0.417 -1.822 2.367 1.00 0.00 H new ATOM 0 HA ALA A 23 0.573 -0.302 4.528 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.958 0.734 2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.934 -1.041 2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.940 -0.057 1.511 1.00 0.00 H new ATOM 369 N THR A 24 -0.498 1.885 4.544 1.00 0.00 N ATOM 370 CA THR A 24 -1.161 3.172 4.618 1.00 0.00 C ATOM 371 C THR A 24 -0.398 4.156 3.739 1.00 0.00 C ATOM 372 O THR A 24 0.832 4.171 3.754 1.00 0.00 O ATOM 373 CB THR A 24 -1.208 3.691 6.068 1.00 0.00 C ATOM 374 OG1 THR A 24 -1.801 2.699 6.920 1.00 0.00 O ATOM 375 CG2 THR A 24 -2.003 4.985 6.157 1.00 0.00 C ATOM 0 H THR A 24 0.046 1.641 5.372 1.00 0.00 H new ATOM 0 HA THR A 24 -2.189 3.067 4.271 1.00 0.00 H new ATOM 0 HB THR A 24 -0.187 3.891 6.394 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.827 3.032 7.841 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.021 5.330 7.191 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.535 5.743 5.529 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.023 4.810 5.815 1.00 0.00 H new ATOM 383 N SER A 25 -1.105 4.957 2.959 1.00 0.00 N ATOM 384 CA SER A 25 -0.449 5.903 2.071 1.00 0.00 C ATOM 385 C SER A 25 -1.061 7.299 2.171 1.00 0.00 C ATOM 386 O SER A 25 -2.279 7.470 2.102 1.00 0.00 O ATOM 387 CB SER A 25 -0.522 5.386 0.636 1.00 0.00 C ATOM 388 OG SER A 25 -1.787 4.815 0.376 1.00 0.00 O ATOM 0 H SER A 25 -2.124 4.972 2.922 1.00 0.00 H new ATOM 0 HA SER A 25 0.594 5.990 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.336 6.204 -0.060 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.259 4.643 0.471 1.00 0.00 H new ATOM 0 HG SER A 25 -1.914 4.027 0.945 1.00 0.00 H new ATOM 394 N HIS A 26 -0.196 8.293 2.329 1.00 0.00 N ATOM 395 CA HIS A 26 -0.613 9.683 2.436 1.00 0.00 C ATOM 396 C HIS A 26 -1.456 10.081 1.233 1.00 0.00 C ATOM 397 O HIS A 26 -2.552 10.625 1.378 1.00 0.00 O ATOM 398 CB HIS A 26 0.617 10.593 2.551 1.00 0.00 C ATOM 399 CG HIS A 26 1.235 10.607 3.915 1.00 0.00 C ATOM 400 ND1 HIS A 26 0.560 11.026 5.040 1.00 0.00 N ATOM 401 CD2 HIS A 26 2.470 10.244 4.336 1.00 0.00 C ATOM 402 CE1 HIS A 26 1.350 10.922 6.091 1.00 0.00 C ATOM 403 NE2 HIS A 26 2.514 10.450 5.692 1.00 0.00 N ATOM 0 H HIS A 26 0.813 8.157 2.386 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.221 9.797 3.334 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.365 10.270 1.827 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.331 11.610 2.282 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.271 9.863 3.719 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.088 11.180 7.106 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.317 10.267 6.294 1.00 0.00 H new ATOM 412 N GLY A 27 -0.944 9.793 0.045 1.00 0.00 N ATOM 413 CA GLY A 27 -1.663 10.119 -1.172 1.00 0.00 C ATOM 414 C GLY A 27 -2.850 9.204 -1.406 1.00 0.00 C ATOM 415 O GLY A 27 -3.245 8.970 -2.549 1.00 0.00 O ATOM 0 H GLY A 27 -0.042 9.339 -0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.008 11.152 -1.121 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.983 10.052 -2.021 1.00 0.00 H new ATOM 419 N CYS A 28 -3.426 8.693 -0.327 1.00 0.00 N ATOM 420 CA CYS A 28 -4.577 7.808 -0.418 1.00 0.00 C ATOM 421 C CYS A 28 -5.388 7.842 0.870 1.00 0.00 C ATOM 422 O CYS A 28 -5.049 8.564 1.812 1.00 0.00 O ATOM 423 CB CYS A 28 -4.139 6.381 -0.733 1.00 0.00 C ATOM 424 SG CYS A 28 -3.694 6.109 -2.478 1.00 0.00 S ATOM 0 H CYS A 28 -3.113 8.878 0.626 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.210 8.161 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.283 6.128 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.944 5.697 -0.463 1.00 0.00 H new ATOM 429 N LYS A 29 -6.468 7.076 0.894 1.00 0.00 N ATOM 430 CA LYS A 29 -7.348 7.027 2.046 1.00 0.00 C ATOM 431 C LYS A 29 -6.938 5.953 3.054 1.00 0.00 C ATOM 432 O LYS A 29 -5.841 5.990 3.619 1.00 0.00 O ATOM 433 CB LYS A 29 -8.795 6.804 1.603 1.00 0.00 C ATOM 434 CG LYS A 29 -9.332 7.891 0.689 1.00 0.00 C ATOM 435 CD LYS A 29 -10.776 7.620 0.303 1.00 0.00 C ATOM 436 CE LYS A 29 -11.359 8.762 -0.513 1.00 0.00 C ATOM 437 NZ LYS A 29 -12.741 8.471 -0.966 1.00 0.00 N ATOM 0 H LYS A 29 -6.756 6.476 0.121 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.264 7.991 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.864 5.845 1.090 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.430 6.740 2.487 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.261 8.857 1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.718 7.951 -0.209 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.833 6.695 -0.271 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.373 7.473 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.358 9.673 0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.725 8.949 -1.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.102 9.275 -1.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.739 7.616 -1.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.352 8.318 -0.139 1.00 0.00 H new ATOM 451 N MET A 30 -7.862 5.037 3.312 1.00 0.00 N ATOM 452 CA MET A 30 -7.682 3.980 4.296 1.00 0.00 C ATOM 453 C MET A 30 -6.481 3.070 4.031 1.00 0.00 C ATOM 454 O MET A 30 -5.835 2.632 4.984 1.00 0.00 O ATOM 455 CB MET A 30 -8.953 3.129 4.366 1.00 0.00 C ATOM 456 CG MET A 30 -10.221 3.929 4.633 1.00 0.00 C ATOM 457 SD MET A 30 -10.662 5.045 3.284 1.00 0.00 S ATOM 458 CE MET A 30 -10.880 3.894 1.928 1.00 0.00 C ATOM 0 H MET A 30 -8.765 5.007 2.839 1.00 0.00 H new ATOM 0 HA MET A 30 -7.483 4.480 5.244 1.00 0.00 H new ATOM 0 HB2 MET A 30 -9.068 2.588 3.427 1.00 0.00 H new ATOM 0 HB3 MET A 30 -8.835 2.382 5.151 1.00 0.00 H new ATOM 0 HG2 MET A 30 -11.047 3.239 4.809 1.00 0.00 H new ATOM 0 HG3 MET A 30 -10.090 4.509 5.547 1.00 0.00 H new ATOM 0 HE1 MET A 30 -11.190 4.438 1.035 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.939 3.380 1.732 1.00 0.00 H new ATOM 0 HE3 MET A 30 -11.644 3.163 2.191 1.00 0.00 H new ATOM 468 N TYR A 31 -6.171 2.774 2.769 1.00 0.00 N ATOM 469 CA TYR A 31 -5.034 1.891 2.475 1.00 0.00 C ATOM 470 C TYR A 31 -4.599 1.939 1.014 1.00 0.00 C ATOM 471 O TYR A 31 -5.332 2.396 0.131 1.00 0.00 O ATOM 472 CB TYR A 31 -5.367 0.419 2.783 1.00 0.00 C ATOM 473 CG TYR A 31 -6.109 0.164 4.072 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.489 0.300 4.133 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.438 -0.246 5.215 1.00 0.00 C ATOM 476 CE1 TYR A 31 -8.179 0.044 5.298 1.00 0.00 C ATOM 477 CE2 TYR A 31 -6.124 -0.509 6.386 1.00 0.00 C ATOM 478 CZ TYR A 31 -7.494 -0.361 6.421 1.00 0.00 C ATOM 479 OH TYR A 31 -8.183 -0.627 7.585 1.00 0.00 O ATOM 0 H TYR A 31 -6.673 3.120 1.951 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.230 2.260 3.112 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.961 0.022 1.960 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.435 -0.147 2.805 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.031 0.612 3.252 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.364 -0.361 5.190 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.252 0.161 5.330 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.590 -0.829 7.268 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.552 -0.902 8.283 1.00 0.00 H new ATOM 489 N CYS A 32 -3.416 1.383 0.790 1.00 0.00 N ATOM 490 CA CYS A 32 -2.819 1.236 -0.527 1.00 0.00 C ATOM 491 C CYS A 32 -2.581 -0.252 -0.729 1.00 0.00 C ATOM 492 O CYS A 32 -2.243 -0.952 0.227 1.00 0.00 O ATOM 493 CB CYS A 32 -1.504 2.019 -0.630 1.00 0.00 C ATOM 494 SG CYS A 32 -0.427 1.540 -2.028 1.00 0.00 S ATOM 0 H CYS A 32 -2.832 1.013 1.540 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.477 1.637 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.736 3.080 -0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.948 1.890 0.298 1.00 0.00 H new ATOM 499 N CYS A 33 -2.779 -0.751 -1.936 1.00 0.00 N ATOM 500 CA CYS A 33 -2.602 -2.168 -2.186 1.00 0.00 C ATOM 501 C CYS A 33 -1.293 -2.412 -2.898 1.00 0.00 C ATOM 502 O CYS A 33 -0.988 -1.762 -3.897 1.00 0.00 O ATOM 503 CB CYS A 33 -3.762 -2.709 -3.025 1.00 0.00 C ATOM 504 SG CYS A 33 -5.414 -2.292 -2.372 1.00 0.00 S ATOM 0 H CYS A 33 -3.059 -0.203 -2.749 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.587 -2.690 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.675 -2.319 -4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.673 -3.793 -3.092 1.00 0.00 H new ATOM 509 N LEU A 34 -0.526 -3.350 -2.375 1.00 0.00 N ATOM 510 CA LEU A 34 0.760 -3.693 -2.940 1.00 0.00 C ATOM 511 C LEU A 34 1.013 -5.181 -2.758 1.00 0.00 C ATOM 512 O LEU A 34 0.919 -5.699 -1.646 1.00 0.00 O ATOM 513 CB LEU A 34 1.857 -2.874 -2.255 1.00 0.00 C ATOM 514 CG LEU A 34 1.748 -1.360 -2.452 1.00 0.00 C ATOM 515 CD1 LEU A 34 2.482 -0.611 -1.350 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.300 -0.979 -3.812 1.00 0.00 C ATOM 0 H LEU A 34 -0.778 -3.893 -1.549 1.00 0.00 H new ATOM 0 HA LEU A 34 0.767 -3.463 -4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.837 -3.089 -1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.825 -3.206 -2.629 1.00 0.00 H new ATOM 0 HG LEU A 34 0.696 -1.079 -2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.388 0.462 -1.515 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.049 -0.869 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.536 -0.889 -1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.220 0.100 -3.948 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.347 -1.277 -3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.730 -1.486 -4.591 1.00 0.00 H new ATOM 528 N PRO A 35 1.330 -5.890 -3.847 1.00 0.00 N ATOM 529 CA PRO A 35 1.592 -7.325 -3.792 1.00 0.00 C ATOM 530 C PRO A 35 2.653 -7.653 -2.754 1.00 0.00 C ATOM 531 O PRO A 35 3.585 -6.880 -2.554 1.00 0.00 O ATOM 532 CB PRO A 35 2.102 -7.656 -5.197 1.00 0.00 C ATOM 533 CG PRO A 35 1.586 -6.569 -6.073 1.00 0.00 C ATOM 534 CD PRO A 35 1.461 -5.346 -5.208 1.00 0.00 C ATOM 0 HA PRO A 35 0.708 -7.897 -3.509 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.191 -7.695 -5.220 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.741 -8.630 -5.526 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.265 -6.387 -6.906 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.621 -6.841 -6.502 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.335 -4.701 -5.299 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.593 -4.747 -5.485 1.00 0.00 H new ATOM 542 N ALA A 36 2.517 -8.794 -2.099 1.00 0.00 N ATOM 543 CA ALA A 36 3.484 -9.202 -1.092 1.00 0.00 C ATOM 544 C ALA A 36 4.904 -9.045 -1.634 1.00 0.00 C ATOM 545 O ALA A 36 5.840 -8.744 -0.889 1.00 0.00 O ATOM 546 CB ALA A 36 3.231 -10.638 -0.660 1.00 0.00 C ATOM 0 H ALA A 36 1.751 -9.452 -2.245 1.00 0.00 H new ATOM 0 HA ALA A 36 3.372 -8.560 -0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.964 -10.926 0.094 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.228 -10.721 -0.241 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.319 -11.298 -1.523 1.00 0.00 H new ATOM 552 N SER A 37 5.045 -9.247 -2.939 1.00 0.00 N ATOM 553 CA SER A 37 6.333 -9.130 -3.611 1.00 0.00 C ATOM 554 C SER A 37 6.895 -7.713 -3.484 1.00 0.00 C ATOM 555 O SER A 37 8.111 -7.515 -3.432 1.00 0.00 O ATOM 556 CB SER A 37 6.186 -9.523 -5.085 1.00 0.00 C ATOM 557 OG SER A 37 5.030 -8.932 -5.664 1.00 0.00 O ATOM 0 H SER A 37 4.273 -9.495 -3.558 1.00 0.00 H new ATOM 0 HA SER A 37 7.038 -9.809 -3.130 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.072 -9.210 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.124 -10.608 -5.170 1.00 0.00 H new ATOM 0 HG SER A 37 4.963 -9.199 -6.605 1.00 0.00 H new ATOM 563 N TRP A 38 6.001 -6.736 -3.433 1.00 0.00 N ATOM 564 CA TRP A 38 6.387 -5.335 -3.307 1.00 0.00 C ATOM 565 C TRP A 38 7.380 -5.151 -2.168 1.00 0.00 C ATOM 566 O TRP A 38 7.188 -5.684 -1.073 1.00 0.00 O ATOM 567 CB TRP A 38 5.151 -4.469 -3.049 1.00 0.00 C ATOM 568 CG TRP A 38 5.472 -3.025 -2.801 1.00 0.00 C ATOM 569 CD1 TRP A 38 5.982 -2.131 -3.696 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.315 -2.313 -1.569 1.00 0.00 C ATOM 571 NE1 TRP A 38 6.140 -0.904 -3.099 1.00 0.00 N ATOM 572 CE2 TRP A 38 5.739 -0.990 -1.793 1.00 0.00 C ATOM 573 CE3 TRP A 38 4.851 -2.665 -0.299 1.00 0.00 C ATOM 574 CZ2 TRP A 38 5.711 -0.020 -0.792 1.00 0.00 C ATOM 575 CZ3 TRP A 38 4.826 -1.702 0.692 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.253 -0.394 0.440 1.00 0.00 C ATOM 0 H TRP A 38 4.993 -6.889 -3.477 1.00 0.00 H new ATOM 0 HA TRP A 38 6.859 -5.027 -4.240 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.481 -4.542 -3.906 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.612 -4.866 -2.189 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.226 -2.355 -4.724 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.498 -0.065 -3.555 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.518 -3.672 -0.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.040 0.991 -0.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.471 -1.964 1.678 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.220 0.336 1.236 1.00 0.00 H new ATOM 587 N LYS A 39 8.433 -4.388 -2.417 1.00 0.00 N ATOM 588 CA LYS A 39 9.438 -4.128 -1.398 1.00 0.00 C ATOM 589 C LYS A 39 9.054 -2.900 -0.588 1.00 0.00 C ATOM 590 O LYS A 39 8.964 -1.791 -1.122 1.00 0.00 O ATOM 591 CB LYS A 39 10.819 -3.940 -2.029 1.00 0.00 C ATOM 592 CG LYS A 39 11.331 -5.168 -2.767 1.00 0.00 C ATOM 593 CD LYS A 39 11.516 -6.350 -1.827 1.00 0.00 C ATOM 594 CE LYS A 39 12.139 -7.538 -2.541 1.00 0.00 C ATOM 595 NZ LYS A 39 12.304 -8.705 -1.637 1.00 0.00 N ATOM 0 H LYS A 39 8.614 -3.939 -3.315 1.00 0.00 H new ATOM 0 HA LYS A 39 9.485 -4.990 -0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.779 -3.101 -2.724 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.531 -3.674 -1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.630 -5.437 -3.557 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.280 -4.934 -3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.149 -6.055 -0.990 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.551 -6.640 -1.411 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.514 -7.821 -3.388 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.110 -7.251 -2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.732 -9.494 -2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.921 -8.444 -0.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.374 -8.996 -1.273 1.00 0.00 H new ATOM 609 N TRP A 40 8.826 -3.109 0.697 1.00 0.00 N ATOM 610 CA TRP A 40 8.448 -2.033 1.591 1.00 0.00 C ATOM 611 C TRP A 40 9.679 -1.200 1.962 1.00 0.00 C ATOM 612 O TRP A 40 10.417 -0.752 1.079 1.00 0.00 O ATOM 613 CB TRP A 40 7.755 -2.614 2.827 1.00 0.00 C ATOM 614 CG TRP A 40 7.268 -1.597 3.817 1.00 0.00 C ATOM 615 CD1 TRP A 40 6.934 -1.837 5.119 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.071 -0.188 3.605 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.534 -0.676 5.725 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.607 0.349 4.821 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.237 0.672 2.512 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.308 1.698 4.974 1.00 0.00 C ATOM 621 CZ3 TRP A 40 6.940 2.011 2.670 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.479 2.512 3.891 1.00 0.00 C ATOM 0 H TRP A 40 8.897 -4.022 1.146 1.00 0.00 H new ATOM 0 HA TRP A 40 7.743 -1.367 1.093 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.907 -3.216 2.500 1.00 0.00 H new ATOM 0 HB3 TRP A 40 8.448 -3.287 3.331 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.979 -2.802 5.601 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.230 -0.589 6.695 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.591 0.295 1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.953 2.088 5.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 7.066 2.684 1.835 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.253 3.564 3.980 1.00 0.00 H new ATOM 633 N LYS A 41 9.907 -0.993 3.253 1.00 0.00 N ATOM 634 CA LYS A 41 11.050 -0.220 3.707 1.00 0.00 C ATOM 635 C LYS A 41 12.329 -1.013 3.491 1.00 0.00 C ATOM 636 O LYS A 41 12.405 -2.157 3.993 1.00 0.00 O ATOM 637 CB LYS A 41 10.894 0.138 5.185 1.00 0.00 C ATOM 638 CG LYS A 41 9.510 0.660 5.520 1.00 0.00 C ATOM 639 CD LYS A 41 9.398 1.115 6.964 1.00 0.00 C ATOM 640 CE LYS A 41 9.665 -0.022 7.937 1.00 0.00 C ATOM 641 NZ LYS A 41 9.390 0.377 9.342 1.00 0.00 N ATOM 642 OXT LYS A 41 13.243 -0.503 2.815 1.00 0.00 O ATOM 0 H LYS A 41 9.314 -1.351 4.002 1.00 0.00 H new ATOM 0 HA LYS A 41 11.104 0.703 3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.102 -0.744 5.792 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.636 0.891 5.452 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.269 1.493 4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.774 -0.121 5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.106 1.923 7.146 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.401 1.519 7.142 1.00 0.00 H new ATOM 0 HE2 LYS A 41 9.044 -0.878 7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.703 -0.341 7.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.584 -0.425 9.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.000 1.178 9.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.393 0.658 9.434 1.00 0.00 H new