USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.44 X(o=-0.44,f=-0.097) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0298 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc=-0.00206 X(o=-0.0021,f=-0.25) USER MOD Single : A 28 HIS : no HE2:sc= -8.71! C(o=-8.7!,f=-8.3!) USER MOD Single : A 36 THR OG1 : rot 129:sc= 0.109 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -163:sc= -0.0389 (180deg=-0.278) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.0199 X(o=-0.02,f=-0.02) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.0327 K(o=-0.033,f=-1.9!) USER MOD Single : A 53 TYR OH : rot 160:sc= 0.122 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -158:sc= -0.0515 (180deg=-0.375) USER MOD Single : A 61 ASN : amide:sc=-0.00223 X(o=-0.0022,f=-0.23) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.358 -19.427 6.965 1.00 0.00 N ATOM 2 CA GLY A 1 22.932 -19.259 7.178 1.00 0.00 C ATOM 3 C GLY A 1 22.252 -18.556 6.020 1.00 0.00 C ATOM 4 O GLY A 1 22.176 -17.327 5.990 1.00 0.00 O ATOM 0 H1 GLY A 1 24.777 -19.912 7.784 1.00 0.00 H new ATOM 0 H2 GLY A 1 24.517 -19.995 6.108 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.804 -18.495 6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.472 -20.236 7.326 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.769 -18.688 8.092 1.00 0.00 H new ATOM 8 N SER A 2 21.757 -19.335 5.064 1.00 0.00 N ATOM 9 CA SER A 2 21.085 -18.779 3.896 1.00 0.00 C ATOM 10 C SER A 2 19.681 -18.299 4.255 1.00 0.00 C ATOM 11 O SER A 2 18.740 -19.090 4.318 1.00 0.00 O ATOM 12 CB SER A 2 21.009 -19.823 2.780 1.00 0.00 C ATOM 13 OG SER A 2 20.630 -19.228 1.551 1.00 0.00 O ATOM 0 H SER A 2 21.809 -20.354 5.075 1.00 0.00 H new ATOM 0 HA SER A 2 21.665 -17.925 3.546 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.977 -20.312 2.668 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.291 -20.597 3.050 1.00 0.00 H new ATOM 0 HG SER A 2 20.590 -19.915 0.853 1.00 0.00 H new ATOM 19 N SER A 3 19.550 -16.997 4.488 1.00 0.00 N ATOM 20 CA SER A 3 18.263 -16.410 4.844 1.00 0.00 C ATOM 21 C SER A 3 17.806 -15.417 3.780 1.00 0.00 C ATOM 22 O SER A 3 18.199 -14.252 3.793 1.00 0.00 O ATOM 23 CB SER A 3 18.355 -15.713 6.203 1.00 0.00 C ATOM 24 OG SER A 3 17.097 -15.194 6.596 1.00 0.00 O ATOM 0 H SER A 3 20.319 -16.329 4.437 1.00 0.00 H new ATOM 0 HA SER A 3 17.529 -17.214 4.905 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.711 -16.418 6.954 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.085 -14.905 6.152 1.00 0.00 H new ATOM 0 HG SER A 3 17.182 -14.755 7.468 1.00 0.00 H new ATOM 30 N GLY A 4 16.972 -15.889 2.858 1.00 0.00 N ATOM 31 CA GLY A 4 16.474 -15.031 1.799 1.00 0.00 C ATOM 32 C GLY A 4 15.325 -15.659 1.036 1.00 0.00 C ATOM 33 O GLY A 4 15.540 -16.430 0.101 1.00 0.00 O ATOM 0 H GLY A 4 16.633 -16.850 2.826 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.147 -14.083 2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.285 -14.805 1.107 1.00 0.00 H new ATOM 37 N SER A 5 14.101 -15.331 1.437 1.00 0.00 N ATOM 38 CA SER A 5 12.913 -15.872 0.787 1.00 0.00 C ATOM 39 C SER A 5 12.484 -14.991 -0.382 1.00 0.00 C ATOM 40 O SER A 5 12.816 -13.807 -0.436 1.00 0.00 O ATOM 41 CB SER A 5 11.768 -15.997 1.794 1.00 0.00 C ATOM 42 OG SER A 5 11.803 -17.251 2.453 1.00 0.00 O ATOM 0 H SER A 5 13.906 -14.693 2.209 1.00 0.00 H new ATOM 0 HA SER A 5 13.158 -16.862 0.402 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.836 -15.195 2.529 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.814 -15.879 1.281 1.00 0.00 H new ATOM 0 HG SER A 5 11.062 -17.305 3.092 1.00 0.00 H new ATOM 48 N SER A 6 11.743 -15.579 -1.317 1.00 0.00 N ATOM 49 CA SER A 6 11.271 -14.850 -2.488 1.00 0.00 C ATOM 50 C SER A 6 10.511 -13.593 -2.075 1.00 0.00 C ATOM 51 O SER A 6 10.829 -12.489 -2.516 1.00 0.00 O ATOM 52 CB SER A 6 10.372 -15.745 -3.343 1.00 0.00 C ATOM 53 OG SER A 6 11.142 -16.599 -4.170 1.00 0.00 O ATOM 0 H SER A 6 11.457 -16.558 -1.286 1.00 0.00 H new ATOM 0 HA SER A 6 12.140 -14.552 -3.075 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.728 -16.342 -2.697 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.720 -15.127 -3.960 1.00 0.00 H new ATOM 0 HG SER A 6 10.545 -17.162 -4.705 1.00 0.00 H new ATOM 59 N GLY A 7 9.505 -13.769 -1.225 1.00 0.00 N ATOM 60 CA GLY A 7 8.715 -12.641 -0.766 1.00 0.00 C ATOM 61 C GLY A 7 7.895 -12.017 -1.878 1.00 0.00 C ATOM 62 O GLY A 7 7.685 -12.631 -2.924 1.00 0.00 O ATOM 0 H GLY A 7 9.222 -14.673 -0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.049 -12.969 0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.377 -11.887 -0.340 1.00 0.00 H new ATOM 66 N CYS A 8 7.430 -10.793 -1.653 1.00 0.00 N ATOM 67 CA CYS A 8 6.627 -10.085 -2.642 1.00 0.00 C ATOM 68 C CYS A 8 7.389 -9.938 -3.956 1.00 0.00 C ATOM 69 O CYS A 8 8.521 -10.404 -4.086 1.00 0.00 O ATOM 70 CB CYS A 8 6.229 -8.705 -2.114 1.00 0.00 C ATOM 71 SG CYS A 8 7.585 -7.489 -2.114 1.00 0.00 S ATOM 0 H CYS A 8 7.596 -10.270 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 8 5.726 -10.669 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.409 -8.319 -2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.851 -8.812 -1.097 1.00 0.00 H new ATOM 76 N VAL A 9 6.760 -9.286 -4.929 1.00 0.00 N ATOM 77 CA VAL A 9 7.378 -9.076 -6.233 1.00 0.00 C ATOM 78 C VAL A 9 7.881 -7.644 -6.378 1.00 0.00 C ATOM 79 O VAL A 9 8.636 -7.330 -7.298 1.00 0.00 O ATOM 80 CB VAL A 9 6.392 -9.381 -7.377 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.982 -10.845 -7.352 1.00 0.00 C ATOM 82 CG2 VAL A 9 5.174 -8.475 -7.285 1.00 0.00 C ATOM 0 H VAL A 9 5.823 -8.894 -4.839 1.00 0.00 H new ATOM 0 HA VAL A 9 8.222 -9.763 -6.298 1.00 0.00 H new ATOM 0 HB VAL A 9 6.891 -9.185 -8.326 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.286 -11.042 -8.167 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.865 -11.472 -7.470 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.501 -11.072 -6.401 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.488 -8.704 -8.101 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.671 -8.637 -6.332 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.489 -7.434 -7.357 1.00 0.00 H new ATOM 92 N LYS A 10 7.458 -6.778 -5.463 1.00 0.00 N ATOM 93 CA LYS A 10 7.866 -5.379 -5.487 1.00 0.00 C ATOM 94 C LYS A 10 9.274 -5.213 -4.923 1.00 0.00 C ATOM 95 O LYS A 10 10.234 -5.022 -5.670 1.00 0.00 O ATOM 96 CB LYS A 10 6.880 -4.525 -4.685 1.00 0.00 C ATOM 97 CG LYS A 10 7.248 -3.052 -4.640 1.00 0.00 C ATOM 98 CD LYS A 10 7.105 -2.400 -6.005 1.00 0.00 C ATOM 99 CE LYS A 10 5.647 -2.125 -6.341 1.00 0.00 C ATOM 100 NZ LYS A 10 5.510 -1.254 -7.542 1.00 0.00 N ATOM 0 H LYS A 10 6.832 -7.021 -4.695 1.00 0.00 H new ATOM 0 HA LYS A 10 7.867 -5.045 -6.524 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.885 -4.629 -5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.825 -4.909 -3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.609 -2.538 -3.922 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.274 -2.943 -4.289 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.666 -1.466 -6.024 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.539 -3.048 -6.766 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.130 -3.069 -6.516 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.161 -1.649 -5.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.502 -1.090 -7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.981 -0.344 -7.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.951 -1.720 -8.361 1.00 0.00 H new ATOM 114 N CYS A 11 9.390 -5.289 -3.601 1.00 0.00 N ATOM 115 CA CYS A 11 10.680 -5.148 -2.937 1.00 0.00 C ATOM 116 C CYS A 11 11.387 -6.496 -2.833 1.00 0.00 C ATOM 117 O CYS A 11 12.567 -6.565 -2.490 1.00 0.00 O ATOM 118 CB CYS A 11 10.496 -4.547 -1.542 1.00 0.00 C ATOM 119 SG CYS A 11 9.695 -5.667 -0.349 1.00 0.00 S ATOM 0 H CYS A 11 8.606 -5.448 -2.969 1.00 0.00 H new ATOM 0 HA CYS A 11 11.298 -4.478 -3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.471 -4.256 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.901 -3.637 -1.626 1.00 0.00 H new ATOM 124 N ASN A 12 10.658 -7.566 -3.132 1.00 0.00 N ATOM 125 CA ASN A 12 11.215 -8.913 -3.071 1.00 0.00 C ATOM 126 C ASN A 12 11.610 -9.274 -1.643 1.00 0.00 C ATOM 127 O ASN A 12 12.727 -9.728 -1.392 1.00 0.00 O ATOM 128 CB ASN A 12 12.431 -9.025 -3.993 1.00 0.00 C ATOM 129 CG ASN A 12 12.196 -8.375 -5.343 1.00 0.00 C ATOM 130 OD1 ASN A 12 11.555 -8.954 -6.220 1.00 0.00 O ATOM 131 ND2 ASN A 12 12.715 -7.165 -5.515 1.00 0.00 N ATOM 0 H ASN A 12 9.680 -7.527 -3.419 1.00 0.00 H new ATOM 0 HA ASN A 12 10.448 -9.613 -3.404 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.291 -8.558 -3.513 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.678 -10.077 -4.137 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.589 -6.678 -6.402 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.239 -6.723 -4.760 1.00 0.00 H new ATOM 138 N LYS A 13 10.686 -9.071 -0.710 1.00 0.00 N ATOM 139 CA LYS A 13 10.936 -9.377 0.694 1.00 0.00 C ATOM 140 C LYS A 13 9.832 -10.264 1.262 1.00 0.00 C ATOM 141 O LYS A 13 8.651 -10.052 0.989 1.00 0.00 O ATOM 142 CB LYS A 13 11.037 -8.085 1.509 1.00 0.00 C ATOM 143 CG LYS A 13 12.184 -7.186 1.083 1.00 0.00 C ATOM 144 CD LYS A 13 13.440 -7.465 1.891 1.00 0.00 C ATOM 145 CE LYS A 13 14.337 -8.478 1.196 1.00 0.00 C ATOM 146 NZ LYS A 13 15.188 -9.223 2.164 1.00 0.00 N ATOM 0 H LYS A 13 9.757 -8.696 -0.901 1.00 0.00 H new ATOM 0 HA LYS A 13 11.881 -9.916 0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.101 -7.534 1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.157 -8.338 2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.391 -7.336 0.023 1.00 0.00 H new ATOM 0 HG3 LYS A 13 11.895 -6.142 1.207 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.989 -6.536 2.044 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.164 -7.838 2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.723 -9.183 0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.972 -7.965 0.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.784 -9.903 1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.793 -8.554 2.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.582 -9.734 2.838 1.00 0.00 H new ATOM 160 N ALA A 14 10.226 -11.256 2.054 1.00 0.00 N ATOM 161 CA ALA A 14 9.269 -12.172 2.663 1.00 0.00 C ATOM 162 C ALA A 14 8.058 -11.421 3.205 1.00 0.00 C ATOM 163 O ALA A 14 8.183 -10.305 3.710 1.00 0.00 O ATOM 164 CB ALA A 14 9.937 -12.971 3.772 1.00 0.00 C ATOM 0 H ALA A 14 11.200 -11.446 2.289 1.00 0.00 H new ATOM 0 HA ALA A 14 8.921 -12.860 1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.211 -13.651 4.218 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.766 -13.545 3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.313 -12.290 4.535 1.00 0.00 H new ATOM 170 N ILE A 15 6.887 -12.039 3.095 1.00 0.00 N ATOM 171 CA ILE A 15 5.654 -11.428 3.575 1.00 0.00 C ATOM 172 C ILE A 15 5.341 -11.868 5.001 1.00 0.00 C ATOM 173 O ILE A 15 5.374 -13.058 5.318 1.00 0.00 O ATOM 174 CB ILE A 15 4.460 -11.781 2.667 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.682 -11.228 1.258 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.167 -11.239 3.258 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.623 -11.657 0.267 1.00 0.00 C ATOM 0 H ILE A 15 6.766 -12.962 2.678 1.00 0.00 H new ATOM 0 HA ILE A 15 5.808 -10.349 3.556 1.00 0.00 H new ATOM 0 HB ILE A 15 4.380 -12.866 2.602 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.706 -10.139 1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.658 -11.554 0.898 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.333 -11.496 2.605 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.006 -11.677 4.243 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.235 -10.155 3.350 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.844 -11.228 -0.710 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.614 -12.744 0.192 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.647 -11.308 0.604 1.00 0.00 H new ATOM 189 N THR A 16 5.035 -10.900 5.859 1.00 0.00 N ATOM 190 CA THR A 16 4.715 -11.187 7.252 1.00 0.00 C ATOM 191 C THR A 16 3.437 -12.010 7.365 1.00 0.00 C ATOM 192 O THR A 16 2.817 -12.352 6.358 1.00 0.00 O ATOM 193 CB THR A 16 4.551 -9.891 8.069 1.00 0.00 C ATOM 194 OG1 THR A 16 4.418 -10.203 9.460 1.00 0.00 O ATOM 195 CG2 THR A 16 3.335 -9.106 7.601 1.00 0.00 C ATOM 0 H THR A 16 5.002 -9.910 5.614 1.00 0.00 H new ATOM 0 HA THR A 16 5.550 -11.760 7.656 1.00 0.00 H new ATOM 0 HB THR A 16 5.439 -9.277 7.918 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.316 -9.374 9.973 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.240 -8.195 8.193 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.453 -8.845 6.549 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.439 -9.714 7.725 1.00 0.00 H new ATOM 203 N SER A 17 3.047 -12.324 8.596 1.00 0.00 N ATOM 204 CA SER A 17 1.843 -13.110 8.840 1.00 0.00 C ATOM 205 C SER A 17 0.603 -12.222 8.828 1.00 0.00 C ATOM 206 O SER A 17 -0.330 -12.429 9.602 1.00 0.00 O ATOM 207 CB SER A 17 1.949 -13.841 10.180 1.00 0.00 C ATOM 208 OG SER A 17 1.986 -12.923 11.259 1.00 0.00 O ATOM 0 H SER A 17 3.547 -12.046 9.440 1.00 0.00 H new ATOM 0 HA SER A 17 1.750 -13.845 8.040 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.100 -14.514 10.299 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.848 -14.458 10.192 1.00 0.00 H new ATOM 0 HG SER A 17 2.052 -13.414 12.104 1.00 0.00 H new ATOM 214 N GLY A 18 0.601 -11.230 7.942 1.00 0.00 N ATOM 215 CA GLY A 18 -0.529 -10.324 7.845 1.00 0.00 C ATOM 216 C GLY A 18 -0.403 -9.364 6.679 1.00 0.00 C ATOM 217 O GLY A 18 -0.726 -8.183 6.801 1.00 0.00 O ATOM 0 H GLY A 18 1.362 -11.038 7.290 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.447 -10.903 7.738 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.616 -9.756 8.771 1.00 0.00 H new ATOM 221 N GLY A 19 0.070 -9.871 5.545 1.00 0.00 N ATOM 222 CA GLY A 19 0.231 -9.035 4.369 1.00 0.00 C ATOM 223 C GLY A 19 -0.974 -9.087 3.451 1.00 0.00 C ATOM 224 O GLY A 19 -2.114 -9.142 3.914 1.00 0.00 O ATOM 0 H GLY A 19 0.345 -10.845 5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.402 -8.005 4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.117 -9.353 3.819 1.00 0.00 H new ATOM 228 N ILE A 20 -0.723 -9.070 2.146 1.00 0.00 N ATOM 229 CA ILE A 20 -1.797 -9.115 1.162 1.00 0.00 C ATOM 230 C ILE A 20 -1.334 -9.790 -0.125 1.00 0.00 C ATOM 231 O ILE A 20 -0.158 -9.727 -0.485 1.00 0.00 O ATOM 232 CB ILE A 20 -2.316 -7.704 0.830 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.188 -6.842 0.260 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.913 -7.054 2.069 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.675 -5.709 -0.615 1.00 0.00 C ATOM 0 H ILE A 20 0.214 -9.025 1.746 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.606 -9.696 1.604 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.098 -7.789 0.076 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.606 -6.429 1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.516 -7.475 -0.320 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.275 -6.057 1.818 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.742 -7.660 2.434 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.150 -6.978 2.844 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.821 -5.141 -0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.232 -6.115 -1.459 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.323 -5.053 -0.034 1.00 0.00 H new ATOM 247 N THR A 21 -2.268 -10.435 -0.818 1.00 0.00 N ATOM 248 CA THR A 21 -1.958 -11.121 -2.065 1.00 0.00 C ATOM 249 C THR A 21 -2.837 -10.617 -3.204 1.00 0.00 C ATOM 250 O THR A 21 -4.064 -10.616 -3.099 1.00 0.00 O ATOM 251 CB THR A 21 -2.137 -12.645 -1.928 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.456 -13.116 -0.760 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.604 -13.365 -3.157 1.00 0.00 C ATOM 0 H THR A 21 -3.246 -10.496 -0.535 1.00 0.00 H new ATOM 0 HA THR A 21 -0.914 -10.905 -2.293 1.00 0.00 H new ATOM 0 HB THR A 21 -3.202 -12.856 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.576 -14.085 -0.680 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.741 -14.440 -3.037 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.145 -13.026 -4.040 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.543 -13.146 -3.275 1.00 0.00 H new ATOM 261 N TYR A 22 -2.204 -10.192 -4.291 1.00 0.00 N ATOM 262 CA TYR A 22 -2.929 -9.684 -5.449 1.00 0.00 C ATOM 263 C TYR A 22 -2.632 -10.522 -6.689 1.00 0.00 C ATOM 264 O TYR A 22 -1.493 -10.927 -6.918 1.00 0.00 O ATOM 265 CB TYR A 22 -2.560 -8.222 -5.707 1.00 0.00 C ATOM 266 CG TYR A 22 -3.296 -7.609 -6.878 1.00 0.00 C ATOM 267 CD1 TYR A 22 -2.865 -7.819 -8.182 1.00 0.00 C ATOM 268 CD2 TYR A 22 -4.424 -6.822 -6.679 1.00 0.00 C ATOM 269 CE1 TYR A 22 -3.533 -7.260 -9.254 1.00 0.00 C ATOM 270 CE2 TYR A 22 -5.100 -6.261 -7.745 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.650 -6.483 -9.031 1.00 0.00 C ATOM 272 OH TYR A 22 -5.320 -5.926 -10.096 1.00 0.00 O ATOM 0 H TYR A 22 -1.189 -10.189 -4.395 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.996 -9.750 -5.235 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.771 -7.639 -4.811 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.487 -8.153 -5.887 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.992 -8.430 -8.361 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.778 -6.646 -5.674 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.182 -7.431 -10.261 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.975 -5.652 -7.573 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.085 -5.409 -9.767 1.00 0.00 H new ATOM 282 N GLN A 23 -3.666 -10.777 -7.484 1.00 0.00 N ATOM 283 CA GLN A 23 -3.516 -11.566 -8.701 1.00 0.00 C ATOM 284 C GLN A 23 -2.705 -12.830 -8.433 1.00 0.00 C ATOM 285 O GLN A 23 -1.825 -13.190 -9.215 1.00 0.00 O ATOM 286 CB GLN A 23 -2.843 -10.735 -9.794 1.00 0.00 C ATOM 287 CG GLN A 23 -3.234 -11.151 -11.203 1.00 0.00 C ATOM 288 CD GLN A 23 -2.938 -10.078 -12.232 1.00 0.00 C ATOM 289 OE1 GLN A 23 -3.592 -9.035 -12.264 1.00 0.00 O ATOM 290 NE2 GLN A 23 -1.947 -10.329 -13.080 1.00 0.00 N ATOM 0 H GLN A 23 -4.616 -10.449 -7.308 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.510 -11.859 -9.039 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.099 -9.685 -9.650 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.761 -10.817 -9.687 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.699 -12.062 -11.470 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.298 -11.387 -11.226 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.432 -11.207 -13.017 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.701 -9.644 -13.794 1.00 0.00 H new ATOM 299 N ASP A 24 -3.007 -13.497 -7.325 1.00 0.00 N ATOM 300 CA ASP A 24 -2.306 -14.721 -6.955 1.00 0.00 C ATOM 301 C ASP A 24 -0.809 -14.466 -6.804 1.00 0.00 C ATOM 302 O ASP A 24 0.010 -15.339 -7.087 1.00 0.00 O ATOM 303 CB ASP A 24 -2.547 -15.809 -8.003 1.00 0.00 C ATOM 304 CG ASP A 24 -3.990 -15.858 -8.465 1.00 0.00 C ATOM 305 OD1 ASP A 24 -4.869 -16.167 -7.633 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.240 -15.587 -9.658 1.00 0.00 O ATOM 0 H ASP A 24 -3.732 -13.211 -6.667 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.698 -15.058 -5.995 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.899 -15.632 -8.862 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.268 -16.778 -7.588 1.00 0.00 H new ATOM 311 N GLN A 25 -0.462 -13.263 -6.356 1.00 0.00 N ATOM 312 CA GLN A 25 0.936 -12.893 -6.170 1.00 0.00 C ATOM 313 C GLN A 25 1.145 -12.220 -4.817 1.00 0.00 C ATOM 314 O GLN A 25 0.298 -11.469 -4.333 1.00 0.00 O ATOM 315 CB GLN A 25 1.393 -11.960 -7.293 1.00 0.00 C ATOM 316 CG GLN A 25 1.394 -12.615 -8.665 1.00 0.00 C ATOM 317 CD GLN A 25 2.604 -13.501 -8.888 1.00 0.00 C ATOM 318 OE1 GLN A 25 2.694 -14.598 -8.336 1.00 0.00 O ATOM 319 NE2 GLN A 25 3.542 -13.029 -9.700 1.00 0.00 N ATOM 0 H GLN A 25 -1.129 -12.529 -6.116 1.00 0.00 H new ATOM 0 HA GLN A 25 1.534 -13.804 -6.199 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.741 -11.087 -7.317 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.398 -11.601 -7.070 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.487 -13.209 -8.780 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.368 -11.842 -9.433 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.426 -12.114 -10.136 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.379 -13.581 -9.888 1.00 0.00 H new ATOM 328 N PRO A 26 2.299 -12.493 -4.191 1.00 0.00 N ATOM 329 CA PRO A 26 2.646 -11.924 -2.886 1.00 0.00 C ATOM 330 C PRO A 26 2.929 -10.428 -2.963 1.00 0.00 C ATOM 331 O PRO A 26 3.830 -9.993 -3.680 1.00 0.00 O ATOM 332 CB PRO A 26 3.912 -12.688 -2.491 1.00 0.00 C ATOM 333 CG PRO A 26 4.511 -13.123 -3.784 1.00 0.00 C ATOM 334 CD PRO A 26 3.355 -13.379 -4.710 1.00 0.00 C ATOM 0 HA PRO A 26 1.831 -12.023 -2.169 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.598 -12.054 -1.930 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.677 -13.542 -1.856 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.171 -12.354 -4.187 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.112 -14.023 -3.653 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.607 -13.141 -5.743 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.048 -14.425 -4.690 1.00 0.00 H new ATOM 342 N TRP A 27 2.155 -9.645 -2.220 1.00 0.00 N ATOM 343 CA TRP A 27 2.324 -8.196 -2.204 1.00 0.00 C ATOM 344 C TRP A 27 2.314 -7.663 -0.776 1.00 0.00 C ATOM 345 O TRP A 27 1.839 -8.330 0.143 1.00 0.00 O ATOM 346 CB TRP A 27 1.218 -7.525 -3.020 1.00 0.00 C ATOM 347 CG TRP A 27 1.489 -7.518 -4.495 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.253 -8.534 -5.376 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.048 -6.444 -5.258 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.633 -8.157 -6.641 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.122 -6.878 -6.596 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.491 -5.157 -4.943 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.623 -6.071 -7.614 1.00 0.00 C ATOM 354 CZ3 TRP A 27 2.988 -4.357 -5.954 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.050 -4.815 -7.276 1.00 0.00 C ATOM 0 H TRP A 27 1.404 -9.989 -1.621 1.00 0.00 H new ATOM 0 HA TRP A 27 3.290 -7.962 -2.652 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.275 -8.040 -2.833 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.094 -6.498 -2.676 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.830 -9.493 -5.116 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.563 -8.735 -7.478 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.446 -4.794 -3.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.673 -6.423 -8.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.335 -3.361 -5.721 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.442 -4.165 -8.044 1.00 0.00 H new ATOM 366 N HIS A 28 2.841 -6.455 -0.596 1.00 0.00 N ATOM 367 CA HIS A 28 2.892 -5.832 0.721 1.00 0.00 C ATOM 368 C HIS A 28 1.973 -4.615 0.782 1.00 0.00 C ATOM 369 O HIS A 28 1.564 -4.082 -0.249 1.00 0.00 O ATOM 370 CB HIS A 28 4.325 -5.420 1.059 1.00 0.00 C ATOM 371 CG HIS A 28 5.272 -6.576 1.158 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.583 -6.443 1.566 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.092 -7.893 0.900 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.168 -7.627 1.553 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.285 -8.524 1.153 1.00 0.00 N ATOM 0 H HIS A 28 3.238 -5.889 -1.346 1.00 0.00 H new ATOM 0 HA HIS A 28 2.549 -6.562 1.454 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.685 -4.730 0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.325 -4.878 2.005 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.031 -5.567 1.836 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.180 -8.360 0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.194 -7.828 1.824 1.00 0.00 H new ATOM 383 N ALA A 29 1.652 -4.182 1.997 1.00 0.00 N ATOM 384 CA ALA A 29 0.783 -3.029 2.192 1.00 0.00 C ATOM 385 C ALA A 29 1.453 -1.748 1.705 1.00 0.00 C ATOM 386 O ALA A 29 0.782 -0.816 1.261 1.00 0.00 O ATOM 387 CB ALA A 29 0.397 -2.900 3.659 1.00 0.00 C ATOM 0 H ALA A 29 1.981 -4.613 2.861 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.121 -3.183 1.602 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.252 -2.034 3.790 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.130 -3.800 3.977 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.296 -2.773 4.262 1.00 0.00 H new ATOM 393 N ASP A 30 2.778 -1.709 1.792 1.00 0.00 N ATOM 394 CA ASP A 30 3.538 -0.543 1.360 1.00 0.00 C ATOM 395 C ASP A 30 3.933 -0.665 -0.109 1.00 0.00 C ATOM 396 O ASP A 30 4.104 0.338 -0.803 1.00 0.00 O ATOM 397 CB ASP A 30 4.789 -0.374 2.224 1.00 0.00 C ATOM 398 CG ASP A 30 5.333 1.041 2.184 1.00 0.00 C ATOM 399 OD1 ASP A 30 6.113 1.351 1.259 1.00 0.00 O ATOM 400 OD2 ASP A 30 4.978 1.838 3.077 1.00 0.00 O ATOM 0 H ASP A 30 3.348 -2.472 2.158 1.00 0.00 H new ATOM 0 HA ASP A 30 2.904 0.336 1.476 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.554 -0.641 3.254 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.559 -1.066 1.883 1.00 0.00 H new ATOM 405 N CYS A 31 4.077 -1.901 -0.576 1.00 0.00 N ATOM 406 CA CYS A 31 4.454 -2.155 -1.962 1.00 0.00 C ATOM 407 C CYS A 31 3.238 -2.070 -2.880 1.00 0.00 C ATOM 408 O CYS A 31 3.370 -1.847 -4.083 1.00 0.00 O ATOM 409 CB CYS A 31 5.108 -3.533 -2.090 1.00 0.00 C ATOM 410 SG CYS A 31 6.740 -3.658 -1.290 1.00 0.00 S ATOM 0 H CYS A 31 3.938 -2.742 -0.016 1.00 0.00 H new ATOM 0 HA CYS A 31 5.170 -1.391 -2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.444 -4.280 -1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.214 -3.777 -3.147 1.00 0.00 H new ATOM 415 N PHE A 32 2.054 -2.250 -2.303 1.00 0.00 N ATOM 416 CA PHE A 32 0.814 -2.195 -3.069 1.00 0.00 C ATOM 417 C PHE A 32 0.321 -0.757 -3.201 1.00 0.00 C ATOM 418 O PHE A 32 -0.881 -0.507 -3.292 1.00 0.00 O ATOM 419 CB PHE A 32 -0.261 -3.055 -2.402 1.00 0.00 C ATOM 420 CG PHE A 32 -1.440 -3.336 -3.290 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.284 -4.051 -4.466 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.704 -2.883 -2.948 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.367 -4.311 -5.285 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.790 -3.140 -3.763 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.622 -3.854 -4.933 1.00 0.00 C ATOM 0 H PHE A 32 1.927 -2.435 -1.308 1.00 0.00 H new ATOM 0 HA PHE A 32 1.014 -2.586 -4.067 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.183 -4.001 -2.091 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.608 -2.553 -1.499 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.305 -4.410 -4.746 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.842 -2.323 -2.035 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.232 -4.871 -6.199 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.770 -2.782 -3.485 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.470 -4.055 -5.571 1.00 0.00 H new ATOM 435 N VAL A 33 1.258 0.186 -3.211 1.00 0.00 N ATOM 436 CA VAL A 33 0.920 1.599 -3.333 1.00 0.00 C ATOM 437 C VAL A 33 1.154 2.100 -4.753 1.00 0.00 C ATOM 438 O VAL A 33 2.032 1.605 -5.461 1.00 0.00 O ATOM 439 CB VAL A 33 1.742 2.459 -2.355 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.620 1.921 -0.937 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.199 2.513 -2.789 1.00 0.00 C ATOM 0 H VAL A 33 2.257 -0.003 -3.136 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.138 1.693 -3.088 1.00 0.00 H new ATOM 0 HB VAL A 33 1.344 3.474 -2.368 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.208 2.542 -0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.574 1.939 -0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.991 0.896 -0.903 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.765 3.125 -2.087 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.611 1.504 -2.806 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.266 2.949 -3.786 1.00 0.00 H new ATOM 451 N CYS A 34 0.363 3.085 -5.165 1.00 0.00 N ATOM 452 CA CYS A 34 0.483 3.654 -6.502 1.00 0.00 C ATOM 453 C CYS A 34 1.931 4.027 -6.806 1.00 0.00 C ATOM 454 O CYS A 34 2.683 4.417 -5.914 1.00 0.00 O ATOM 455 CB CYS A 34 -0.413 4.888 -6.636 1.00 0.00 C ATOM 456 SG CYS A 34 0.195 6.349 -5.733 1.00 0.00 S ATOM 0 H CYS A 34 -0.368 3.506 -4.592 1.00 0.00 H new ATOM 0 HA CYS A 34 0.162 2.901 -7.221 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.510 5.141 -7.692 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.411 4.640 -6.275 1.00 0.00 H new ATOM 461 N VAL A 35 2.313 3.906 -8.073 1.00 0.00 N ATOM 462 CA VAL A 35 3.670 4.231 -8.497 1.00 0.00 C ATOM 463 C VAL A 35 3.818 5.724 -8.768 1.00 0.00 C ATOM 464 O VAL A 35 4.542 6.133 -9.676 1.00 0.00 O ATOM 465 CB VAL A 35 4.066 3.449 -9.763 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.110 1.955 -9.476 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.103 3.753 -10.900 1.00 0.00 C ATOM 0 H VAL A 35 1.702 3.585 -8.824 1.00 0.00 H new ATOM 0 HA VAL A 35 4.333 3.945 -7.681 1.00 0.00 H new ATOM 0 HB VAL A 35 5.063 3.766 -10.068 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.392 1.419 -10.382 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.843 1.756 -8.694 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.127 1.619 -9.146 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.398 3.192 -11.787 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.093 3.465 -10.608 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.127 4.820 -11.121 1.00 0.00 H new ATOM 477 N THR A 36 3.125 6.536 -7.975 1.00 0.00 N ATOM 478 CA THR A 36 3.178 7.984 -8.130 1.00 0.00 C ATOM 479 C THR A 36 3.403 8.672 -6.789 1.00 0.00 C ATOM 480 O THR A 36 4.506 9.132 -6.492 1.00 0.00 O ATOM 481 CB THR A 36 1.884 8.529 -8.763 1.00 0.00 C ATOM 482 OG1 THR A 36 1.638 7.876 -10.014 1.00 0.00 O ATOM 483 CG2 THR A 36 1.978 10.032 -8.980 1.00 0.00 C ATOM 0 H THR A 36 2.520 6.215 -7.219 1.00 0.00 H new ATOM 0 HA THR A 36 4.016 8.201 -8.792 1.00 0.00 H new ATOM 0 HB THR A 36 1.059 8.328 -8.080 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.720 7.535 -10.030 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.052 10.394 -9.428 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.136 10.529 -8.023 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.813 10.252 -9.645 1.00 0.00 H new ATOM 491 N CYS A 37 2.350 8.740 -5.980 1.00 0.00 N ATOM 492 CA CYS A 37 2.432 9.372 -4.669 1.00 0.00 C ATOM 493 C CYS A 37 2.681 8.334 -3.579 1.00 0.00 C ATOM 494 O CYS A 37 2.866 8.677 -2.411 1.00 0.00 O ATOM 495 CB CYS A 37 1.145 10.144 -4.370 1.00 0.00 C ATOM 496 SG CYS A 37 -0.289 9.083 -4.001 1.00 0.00 S ATOM 0 H CYS A 37 1.430 8.365 -6.210 1.00 0.00 H new ATOM 0 HA CYS A 37 3.271 10.068 -4.681 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.320 10.807 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.906 10.776 -5.225 1.00 0.00 H new ATOM 501 N SER A 38 2.683 7.063 -3.969 1.00 0.00 N ATOM 502 CA SER A 38 2.904 5.974 -3.025 1.00 0.00 C ATOM 503 C SER A 38 1.832 5.968 -1.940 1.00 0.00 C ATOM 504 O SER A 38 2.137 6.004 -0.748 1.00 0.00 O ATOM 505 CB SER A 38 4.290 6.098 -2.388 1.00 0.00 C ATOM 506 OG SER A 38 5.297 5.615 -3.260 1.00 0.00 O ATOM 0 H SER A 38 2.534 6.762 -4.932 1.00 0.00 H new ATOM 0 HA SER A 38 2.846 5.034 -3.573 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.488 7.141 -2.141 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.315 5.539 -1.453 1.00 0.00 H new ATOM 0 HG SER A 38 6.173 5.707 -2.831 1.00 0.00 H new ATOM 512 N LYS A 39 0.573 5.923 -2.363 1.00 0.00 N ATOM 513 CA LYS A 39 -0.548 5.911 -1.430 1.00 0.00 C ATOM 514 C LYS A 39 -1.024 4.486 -1.169 1.00 0.00 C ATOM 515 O LYS A 39 -0.946 3.624 -2.045 1.00 0.00 O ATOM 516 CB LYS A 39 -1.702 6.754 -1.976 1.00 0.00 C ATOM 517 CG LYS A 39 -2.994 6.596 -1.193 1.00 0.00 C ATOM 518 CD LYS A 39 -3.900 7.804 -1.363 1.00 0.00 C ATOM 519 CE LYS A 39 -3.397 8.995 -0.562 1.00 0.00 C ATOM 520 NZ LYS A 39 -3.505 8.763 0.905 1.00 0.00 N ATOM 0 H LYS A 39 0.303 5.894 -3.346 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.208 6.340 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.409 7.804 -1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.881 6.480 -3.016 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.516 5.699 -1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.766 6.457 -0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.957 8.072 -2.418 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.911 7.550 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.358 9.195 -0.822 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.970 9.882 -0.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.432 9.671 1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.422 8.321 1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.736 8.134 1.215 1.00 0.00 H new ATOM 534 N LYS A 40 -1.519 4.244 0.040 1.00 0.00 N ATOM 535 CA LYS A 40 -2.010 2.923 0.416 1.00 0.00 C ATOM 536 C LYS A 40 -3.261 2.562 -0.379 1.00 0.00 C ATOM 537 O LYS A 40 -4.364 3.004 -0.055 1.00 0.00 O ATOM 538 CB LYS A 40 -2.315 2.878 1.915 1.00 0.00 C ATOM 539 CG LYS A 40 -1.072 2.806 2.786 1.00 0.00 C ATOM 540 CD LYS A 40 -0.665 1.368 3.060 1.00 0.00 C ATOM 541 CE LYS A 40 0.620 1.298 3.870 1.00 0.00 C ATOM 542 NZ LYS A 40 0.363 1.436 5.330 1.00 0.00 N ATOM 0 H LYS A 40 -1.591 4.946 0.777 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.232 2.194 0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.889 3.764 2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.945 2.013 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.252 3.330 2.295 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.258 3.319 3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.464 0.859 3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.530 0.840 2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.120 0.349 3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.298 2.087 3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.264 1.383 5.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.091 2.353 5.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.264 0.669 5.646 1.00 0.00 H new ATOM 556 N LEU A 41 -3.083 1.756 -1.419 1.00 0.00 N ATOM 557 CA LEU A 41 -4.198 1.334 -2.260 1.00 0.00 C ATOM 558 C LEU A 41 -5.002 0.227 -1.583 1.00 0.00 C ATOM 559 O LEU A 41 -6.224 0.168 -1.711 1.00 0.00 O ATOM 560 CB LEU A 41 -3.685 0.850 -3.617 1.00 0.00 C ATOM 561 CG LEU A 41 -2.765 1.813 -4.369 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.131 1.120 -5.565 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.534 3.049 -4.811 1.00 0.00 C ATOM 0 H LEU A 41 -2.177 1.381 -1.701 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.852 2.193 -2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.151 -0.089 -3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.544 0.631 -4.251 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.969 2.128 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.480 1.820 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.546 0.266 -5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.912 0.776 -6.243 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.864 3.723 -5.344 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.351 2.753 -5.469 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.939 3.558 -3.936 1.00 0.00 H new ATOM 575 N ALA A 42 -4.306 -0.646 -0.862 1.00 0.00 N ATOM 576 CA ALA A 42 -4.955 -1.747 -0.162 1.00 0.00 C ATOM 577 C ALA A 42 -6.159 -1.258 0.635 1.00 0.00 C ATOM 578 O ALA A 42 -6.050 -0.332 1.437 1.00 0.00 O ATOM 579 CB ALA A 42 -3.962 -2.448 0.754 1.00 0.00 C ATOM 0 H ALA A 42 -3.293 -0.612 -0.748 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.311 -2.459 -0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.460 -3.268 1.271 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.135 -2.841 0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.578 -1.738 1.486 1.00 0.00 H new ATOM 585 N GLY A 43 -7.309 -1.886 0.407 1.00 0.00 N ATOM 586 CA GLY A 43 -8.517 -1.500 1.111 1.00 0.00 C ATOM 587 C GLY A 43 -9.228 -0.337 0.448 1.00 0.00 C ATOM 588 O GLY A 43 -10.455 -0.328 0.346 1.00 0.00 O ATOM 0 H GLY A 43 -7.425 -2.655 -0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.193 -2.354 1.162 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.266 -1.231 2.137 1.00 0.00 H new ATOM 592 N GLN A 44 -8.457 0.647 -0.003 1.00 0.00 N ATOM 593 CA GLN A 44 -9.022 1.821 -0.658 1.00 0.00 C ATOM 594 C GLN A 44 -9.386 1.513 -2.107 1.00 0.00 C ATOM 595 O GLN A 44 -9.137 0.413 -2.600 1.00 0.00 O ATOM 596 CB GLN A 44 -8.032 2.986 -0.605 1.00 0.00 C ATOM 597 CG GLN A 44 -7.557 3.317 0.801 1.00 0.00 C ATOM 598 CD GLN A 44 -8.679 3.802 1.697 1.00 0.00 C ATOM 599 OE1 GLN A 44 -9.196 4.906 1.521 1.00 0.00 O ATOM 600 NE2 GLN A 44 -9.061 2.978 2.666 1.00 0.00 N ATOM 0 H GLN A 44 -7.440 0.655 0.073 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.931 2.101 -0.126 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.168 2.746 -1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.500 3.870 -1.039 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.100 2.432 1.244 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.783 4.082 0.748 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.604 2.072 2.775 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.811 3.251 3.301 1.00 0.00 H new ATOM 609 N ARG A 45 -9.976 2.493 -2.784 1.00 0.00 N ATOM 610 CA ARG A 45 -10.376 2.326 -4.176 1.00 0.00 C ATOM 611 C ARG A 45 -9.265 2.780 -5.119 1.00 0.00 C ATOM 612 O ARG A 45 -8.871 3.946 -5.115 1.00 0.00 O ATOM 613 CB ARG A 45 -11.655 3.116 -4.460 1.00 0.00 C ATOM 614 CG ARG A 45 -11.548 4.592 -4.115 1.00 0.00 C ATOM 615 CD ARG A 45 -12.869 5.313 -4.336 1.00 0.00 C ATOM 616 NE ARG A 45 -12.854 6.664 -3.783 1.00 0.00 N ATOM 617 CZ ARG A 45 -13.951 7.327 -3.433 1.00 0.00 C ATOM 618 NH1 ARG A 45 -15.143 6.766 -3.577 1.00 0.00 N ATOM 619 NH2 ARG A 45 -13.856 8.554 -2.936 1.00 0.00 N ATOM 0 H ARG A 45 -10.187 3.410 -2.391 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.566 1.267 -4.349 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.907 3.016 -5.516 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -12.476 2.678 -3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -11.242 4.702 -3.075 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.773 5.054 -4.726 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.082 5.361 -5.404 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -13.675 4.742 -3.876 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.952 7.124 -3.659 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.220 5.823 -3.957 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.983 7.277 -3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -12.940 8.989 -2.822 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -14.699 9.062 -2.668 1.00 0.00 H new ATOM 633 N PHE A 46 -8.765 1.850 -5.926 1.00 0.00 N ATOM 634 CA PHE A 46 -7.699 2.154 -6.873 1.00 0.00 C ATOM 635 C PHE A 46 -8.032 1.612 -8.260 1.00 0.00 C ATOM 636 O PHE A 46 -9.004 0.876 -8.435 1.00 0.00 O ATOM 637 CB PHE A 46 -6.373 1.563 -6.388 1.00 0.00 C ATOM 638 CG PHE A 46 -6.290 0.071 -6.542 1.00 0.00 C ATOM 639 CD1 PHE A 46 -5.957 -0.496 -7.761 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.544 -0.764 -5.466 1.00 0.00 C ATOM 641 CE1 PHE A 46 -5.880 -1.868 -7.905 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.469 -2.138 -5.604 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.136 -2.690 -6.825 1.00 0.00 C ATOM 0 H PHE A 46 -9.081 0.880 -5.943 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.604 3.238 -6.939 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.555 2.024 -6.942 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.232 1.820 -5.338 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.755 0.142 -8.609 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.804 -0.337 -4.509 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.620 -2.297 -8.861 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.671 -2.778 -4.758 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.076 -3.763 -6.935 1.00 0.00 H new ATOM 653 N THR A 47 -7.220 1.983 -9.245 1.00 0.00 N ATOM 654 CA THR A 47 -7.429 1.538 -10.617 1.00 0.00 C ATOM 655 C THR A 47 -6.172 0.885 -11.181 1.00 0.00 C ATOM 656 O THR A 47 -5.106 1.498 -11.215 1.00 0.00 O ATOM 657 CB THR A 47 -7.841 2.707 -11.531 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.978 3.382 -10.981 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.169 2.210 -12.931 1.00 0.00 C ATOM 0 H THR A 47 -6.411 2.591 -9.118 1.00 0.00 H new ATOM 0 HA THR A 47 -8.236 0.805 -10.592 1.00 0.00 H new ATOM 0 HB THR A 47 -7.003 3.401 -11.596 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.233 4.125 -11.567 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.457 3.054 -13.558 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.293 1.722 -13.359 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.992 1.497 -12.881 1.00 0.00 H new ATOM 667 N ALA A 48 -6.305 -0.361 -11.622 1.00 0.00 N ATOM 668 CA ALA A 48 -5.180 -1.096 -12.187 1.00 0.00 C ATOM 669 C ALA A 48 -5.067 -0.857 -13.689 1.00 0.00 C ATOM 670 O ALA A 48 -5.935 -1.266 -14.460 1.00 0.00 O ATOM 671 CB ALA A 48 -5.321 -2.583 -11.896 1.00 0.00 C ATOM 0 H ALA A 48 -7.181 -0.883 -11.599 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.267 -0.730 -11.718 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.474 -3.119 -12.324 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.344 -2.742 -10.818 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.246 -2.954 -12.338 1.00 0.00 H new ATOM 677 N VAL A 49 -3.991 -0.192 -14.098 1.00 0.00 N ATOM 678 CA VAL A 49 -3.764 0.101 -15.508 1.00 0.00 C ATOM 679 C VAL A 49 -2.689 -0.808 -16.092 1.00 0.00 C ATOM 680 O VAL A 49 -1.678 -1.083 -15.447 1.00 0.00 O ATOM 681 CB VAL A 49 -3.349 1.569 -15.717 1.00 0.00 C ATOM 682 CG1 VAL A 49 -3.129 1.858 -17.194 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.395 2.507 -15.132 1.00 0.00 C ATOM 0 H VAL A 49 -3.263 0.154 -13.473 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.707 -0.079 -16.024 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.408 1.739 -15.194 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.836 2.900 -17.321 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.341 1.210 -17.578 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.052 1.671 -17.743 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.085 3.540 -15.289 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.353 2.336 -15.624 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.497 2.317 -14.064 1.00 0.00 H new ATOM 693 N GLU A 50 -2.914 -1.271 -17.318 1.00 0.00 N ATOM 694 CA GLU A 50 -1.963 -2.149 -17.989 1.00 0.00 C ATOM 695 C GLU A 50 -0.529 -1.788 -17.612 1.00 0.00 C ATOM 696 O GLU A 50 0.303 -2.665 -17.380 1.00 0.00 O ATOM 697 CB GLU A 50 -2.140 -2.066 -19.506 1.00 0.00 C ATOM 698 CG GLU A 50 -3.541 -2.420 -19.976 1.00 0.00 C ATOM 699 CD GLU A 50 -3.695 -3.896 -20.290 1.00 0.00 C ATOM 700 OE1 GLU A 50 -3.641 -4.711 -19.345 1.00 0.00 O ATOM 701 OE2 GLU A 50 -3.869 -4.235 -21.479 1.00 0.00 O ATOM 0 H GLU A 50 -3.746 -1.053 -17.866 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.159 -3.171 -17.664 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.900 -1.056 -19.837 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -1.425 -2.736 -19.984 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.260 -2.139 -19.207 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.780 -1.836 -20.865 1.00 0.00 H new ATOM 708 N ASP A 51 -0.248 -0.491 -17.556 1.00 0.00 N ATOM 709 CA ASP A 51 1.084 -0.012 -17.207 1.00 0.00 C ATOM 710 C ASP A 51 1.382 -0.257 -15.731 1.00 0.00 C ATOM 711 O ASP A 51 2.180 -1.127 -15.386 1.00 0.00 O ATOM 712 CB ASP A 51 1.213 1.479 -17.525 1.00 0.00 C ATOM 713 CG ASP A 51 1.052 1.771 -19.004 1.00 0.00 C ATOM 714 OD1 ASP A 51 1.238 0.841 -19.816 1.00 0.00 O ATOM 715 OD2 ASP A 51 0.741 2.931 -19.349 1.00 0.00 O ATOM 0 H ASP A 51 -0.925 0.248 -17.748 1.00 0.00 H new ATOM 0 HA ASP A 51 1.809 -0.567 -17.802 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.461 2.034 -16.964 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.187 1.836 -17.191 1.00 0.00 H new ATOM 720 N GLN A 52 0.734 0.517 -14.866 1.00 0.00 N ATOM 721 CA GLN A 52 0.931 0.384 -13.427 1.00 0.00 C ATOM 722 C GLN A 52 -0.355 0.700 -12.670 1.00 0.00 C ATOM 723 O GLN A 52 -1.393 0.967 -13.275 1.00 0.00 O ATOM 724 CB GLN A 52 2.054 1.310 -12.957 1.00 0.00 C ATOM 725 CG GLN A 52 3.388 1.041 -13.635 1.00 0.00 C ATOM 726 CD GLN A 52 4.158 -0.088 -12.980 1.00 0.00 C ATOM 727 OE1 GLN A 52 3.766 -0.594 -11.928 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.262 -0.490 -13.599 1.00 0.00 N ATOM 0 H GLN A 52 0.069 1.242 -15.136 1.00 0.00 H new ATOM 0 HA GLN A 52 1.210 -0.649 -13.218 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.763 2.344 -13.143 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.175 1.202 -11.879 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.216 0.798 -14.684 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.992 1.948 -13.613 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.550 -0.043 -14.469 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.821 -1.246 -13.204 1.00 0.00 H new ATOM 737 N TYR A 53 -0.278 0.667 -11.345 1.00 0.00 N ATOM 738 CA TYR A 53 -1.437 0.947 -10.505 1.00 0.00 C ATOM 739 C TYR A 53 -1.416 2.391 -10.012 1.00 0.00 C ATOM 740 O TYR A 53 -0.381 2.895 -9.576 1.00 0.00 O ATOM 741 CB TYR A 53 -1.472 -0.011 -9.313 1.00 0.00 C ATOM 742 CG TYR A 53 -1.312 -1.464 -9.699 1.00 0.00 C ATOM 743 CD1 TYR A 53 -0.086 -1.959 -10.126 1.00 0.00 C ATOM 744 CD2 TYR A 53 -2.387 -2.342 -9.634 1.00 0.00 C ATOM 745 CE1 TYR A 53 0.064 -3.285 -10.480 1.00 0.00 C ATOM 746 CE2 TYR A 53 -2.245 -3.671 -9.985 1.00 0.00 C ATOM 747 CZ TYR A 53 -1.018 -4.138 -10.408 1.00 0.00 C ATOM 748 OH TYR A 53 -0.872 -5.460 -10.758 1.00 0.00 O ATOM 0 H TYR A 53 0.574 0.449 -10.829 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.334 0.801 -11.106 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.679 0.260 -8.616 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.417 0.114 -8.785 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.764 -1.295 -10.182 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -3.349 -1.980 -9.304 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.024 -3.653 -10.812 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -3.090 -4.341 -9.928 1.00 0.00 H new ATOM 0 HH TYR A 53 -1.603 -5.984 -10.369 1.00 0.00 H new ATOM 758 N TYR A 54 -2.567 3.050 -10.083 1.00 0.00 N ATOM 759 CA TYR A 54 -2.682 4.436 -9.646 1.00 0.00 C ATOM 760 C TYR A 54 -3.869 4.613 -8.704 1.00 0.00 C ATOM 761 O TYR A 54 -4.976 4.156 -8.988 1.00 0.00 O ATOM 762 CB TYR A 54 -2.832 5.363 -10.853 1.00 0.00 C ATOM 763 CG TYR A 54 -1.649 5.329 -11.794 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.475 4.276 -12.685 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.705 6.347 -11.792 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.395 4.240 -13.546 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.377 6.320 -12.650 1.00 0.00 C ATOM 768 CZ TYR A 54 0.528 5.265 -13.525 1.00 0.00 C ATOM 769 OH TYR A 54 1.605 5.234 -14.381 1.00 0.00 O ATOM 0 H TYR A 54 -3.434 2.647 -10.439 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.771 4.697 -9.107 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.731 5.086 -11.403 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.976 6.384 -10.500 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.196 3.472 -12.704 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.819 7.175 -11.107 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.274 3.414 -14.231 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.101 7.121 -12.636 1.00 0.00 H new ATOM 0 HH TYR A 54 2.158 6.030 -14.240 1.00 0.00 H new ATOM 779 N CYS A 55 -3.629 5.281 -7.580 1.00 0.00 N ATOM 780 CA CYS A 55 -4.676 5.520 -6.594 1.00 0.00 C ATOM 781 C CYS A 55 -5.694 6.530 -7.116 1.00 0.00 C ATOM 782 O CYS A 55 -5.359 7.416 -7.903 1.00 0.00 O ATOM 783 CB CYS A 55 -4.067 6.025 -5.285 1.00 0.00 C ATOM 784 SG CYS A 55 -3.532 7.765 -5.335 1.00 0.00 S ATOM 0 H CYS A 55 -2.718 5.666 -7.330 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.188 4.576 -6.409 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.799 5.904 -4.486 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.211 5.400 -5.030 1.00 0.00 H new ATOM 789 N VAL A 56 -6.940 6.390 -6.673 1.00 0.00 N ATOM 790 CA VAL A 56 -8.007 7.289 -7.094 1.00 0.00 C ATOM 791 C VAL A 56 -7.529 8.737 -7.117 1.00 0.00 C ATOM 792 O VAL A 56 -8.025 9.553 -7.893 1.00 0.00 O ATOM 793 CB VAL A 56 -9.232 7.180 -6.166 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.832 7.436 -4.721 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.321 8.146 -6.606 1.00 0.00 C ATOM 0 H VAL A 56 -7.235 5.662 -6.022 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.295 6.988 -8.101 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.628 6.167 -6.234 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.710 7.355 -4.081 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -8.089 6.700 -4.413 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.410 8.437 -4.632 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.179 8.056 -5.939 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.939 9.166 -6.569 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.627 7.910 -7.625 1.00 0.00 H new ATOM 805 N ASP A 57 -6.561 9.048 -6.261 1.00 0.00 N ATOM 806 CA ASP A 57 -6.013 10.397 -6.183 1.00 0.00 C ATOM 807 C ASP A 57 -5.270 10.756 -7.466 1.00 0.00 C ATOM 808 O ASP A 57 -5.551 11.777 -8.095 1.00 0.00 O ATOM 809 CB ASP A 57 -5.074 10.521 -4.983 1.00 0.00 C ATOM 810 CG ASP A 57 -5.089 11.910 -4.377 1.00 0.00 C ATOM 811 OD1 ASP A 57 -6.095 12.627 -4.562 1.00 0.00 O ATOM 812 OD2 ASP A 57 -4.094 12.282 -3.719 1.00 0.00 O ATOM 0 H ASP A 57 -6.140 8.384 -5.611 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.842 11.093 -6.058 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.361 9.794 -4.224 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.059 10.274 -5.293 1.00 0.00 H new ATOM 817 N CYS A 58 -4.319 9.911 -7.849 1.00 0.00 N ATOM 818 CA CYS A 58 -3.533 10.139 -9.056 1.00 0.00 C ATOM 819 C CYS A 58 -4.361 9.856 -10.306 1.00 0.00 C ATOM 820 O CYS A 58 -4.389 10.658 -11.239 1.00 0.00 O ATOM 821 CB CYS A 58 -2.282 9.258 -9.049 1.00 0.00 C ATOM 822 SG CYS A 58 -1.149 9.586 -7.661 1.00 0.00 S ATOM 0 H CYS A 58 -4.074 9.061 -7.341 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.232 11.186 -9.071 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.587 8.212 -9.015 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.743 9.403 -9.986 1.00 0.00 H new ATOM 827 N TYR A 59 -5.034 8.710 -10.316 1.00 0.00 N ATOM 828 CA TYR A 59 -5.861 8.320 -11.451 1.00 0.00 C ATOM 829 C TYR A 59 -6.699 9.495 -11.945 1.00 0.00 C ATOM 830 O TYR A 59 -6.577 9.921 -13.094 1.00 0.00 O ATOM 831 CB TYR A 59 -6.774 7.154 -11.067 1.00 0.00 C ATOM 832 CG TYR A 59 -7.467 6.513 -12.248 1.00 0.00 C ATOM 833 CD1 TYR A 59 -6.815 5.567 -13.030 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.772 6.853 -12.582 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.444 4.979 -14.111 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.408 6.269 -13.660 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.740 5.333 -14.421 1.00 0.00 C ATOM 838 OH TYR A 59 -9.371 4.750 -15.496 1.00 0.00 O ATOM 0 H TYR A 59 -5.023 8.036 -9.551 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.199 8.005 -12.258 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.185 6.398 -10.548 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.527 7.510 -10.364 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.800 5.287 -12.789 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.298 7.586 -11.989 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.923 4.246 -14.710 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.423 6.544 -13.906 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.279 5.109 -15.576 1.00 0.00 H new ATOM 848 N LYS A 60 -7.549 10.017 -11.067 1.00 0.00 N ATOM 849 CA LYS A 60 -8.407 11.145 -11.410 1.00 0.00 C ATOM 850 C LYS A 60 -7.610 12.243 -12.106 1.00 0.00 C ATOM 851 O LYS A 60 -8.056 12.811 -13.102 1.00 0.00 O ATOM 852 CB LYS A 60 -9.077 11.704 -10.152 1.00 0.00 C ATOM 853 CG LYS A 60 -10.234 12.642 -10.445 1.00 0.00 C ATOM 854 CD LYS A 60 -10.639 13.431 -9.211 1.00 0.00 C ATOM 855 CE LYS A 60 -11.430 14.677 -9.580 1.00 0.00 C ATOM 856 NZ LYS A 60 -10.585 15.681 -10.284 1.00 0.00 N ATOM 0 H LYS A 60 -7.662 9.677 -10.112 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.176 10.789 -12.096 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.438 10.875 -9.544 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.332 12.234 -9.559 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.953 13.330 -11.242 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.087 12.067 -10.807 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.238 12.800 -8.555 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.748 13.717 -8.652 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.270 14.399 -10.216 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.848 15.123 -8.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.015 16.623 -10.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -9.634 15.691 -9.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.515 15.431 -11.291 1.00 0.00 H new ATOM 870 N ASN A 61 -6.427 12.537 -11.574 1.00 0.00 N ATOM 871 CA ASN A 61 -5.568 13.567 -12.145 1.00 0.00 C ATOM 872 C ASN A 61 -5.059 13.150 -13.522 1.00 0.00 C ATOM 873 O ASN A 61 -4.952 13.973 -14.431 1.00 0.00 O ATOM 874 CB ASN A 61 -4.385 13.846 -11.216 1.00 0.00 C ATOM 875 CG ASN A 61 -3.168 14.355 -11.965 1.00 0.00 C ATOM 876 OD1 ASN A 61 -3.232 15.372 -12.656 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.052 13.649 -11.830 1.00 0.00 N ATOM 0 H ASN A 61 -6.043 12.076 -10.749 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.158 14.477 -12.255 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.680 14.581 -10.467 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -4.123 12.933 -10.681 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.201 13.943 -12.310 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.045 12.812 -11.247 1.00 0.00 H new ATOM 884 N PHE A 62 -4.749 11.866 -13.668 1.00 0.00 N ATOM 885 CA PHE A 62 -4.252 11.339 -14.934 1.00 0.00 C ATOM 886 C PHE A 62 -5.341 11.374 -16.003 1.00 0.00 C ATOM 887 O PHE A 62 -5.176 11.996 -17.053 1.00 0.00 O ATOM 888 CB PHE A 62 -3.747 9.906 -14.751 1.00 0.00 C ATOM 889 CG PHE A 62 -3.343 9.244 -16.037 1.00 0.00 C ATOM 890 CD1 PHE A 62 -4.302 8.815 -16.942 1.00 0.00 C ATOM 891 CD2 PHE A 62 -2.006 9.051 -16.342 1.00 0.00 C ATOM 892 CE1 PHE A 62 -3.932 8.205 -18.126 1.00 0.00 C ATOM 893 CE2 PHE A 62 -1.631 8.442 -17.525 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.595 8.019 -18.418 1.00 0.00 C ATOM 0 H PHE A 62 -4.833 11.171 -12.926 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.425 11.969 -15.262 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.894 9.914 -14.072 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.528 9.312 -14.276 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -5.349 8.959 -16.719 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -1.247 9.380 -15.647 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -4.688 7.874 -18.822 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -0.585 8.297 -17.750 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.304 7.544 -19.343 1.00 0.00 H new ATOM 904 N VAL A 63 -6.454 10.701 -15.728 1.00 0.00 N ATOM 905 CA VAL A 63 -7.570 10.655 -16.664 1.00 0.00 C ATOM 906 C VAL A 63 -8.150 12.046 -16.897 1.00 0.00 C ATOM 907 O VAL A 63 -8.759 12.310 -17.934 1.00 0.00 O ATOM 908 CB VAL A 63 -8.687 9.723 -16.160 1.00 0.00 C ATOM 909 CG1 VAL A 63 -9.236 10.217 -14.830 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.796 9.612 -17.196 1.00 0.00 C ATOM 0 H VAL A 63 -6.606 10.180 -14.864 1.00 0.00 H new ATOM 0 HA VAL A 63 -7.179 10.266 -17.604 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.265 8.730 -16.005 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -10.024 9.546 -14.490 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.435 10.239 -14.091 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.643 11.221 -14.955 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.577 8.949 -16.823 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -10.217 10.599 -17.385 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.389 9.208 -18.123 1.00 0.00 H new ATOM 920 N SER A 64 -7.957 12.932 -15.925 1.00 0.00 N ATOM 921 CA SER A 64 -8.464 14.296 -16.022 1.00 0.00 C ATOM 922 C SER A 64 -7.371 15.306 -15.690 1.00 0.00 C ATOM 923 O SER A 64 -7.334 15.861 -14.592 1.00 0.00 O ATOM 924 CB SER A 64 -9.655 14.488 -15.081 1.00 0.00 C ATOM 925 OG SER A 64 -10.413 15.629 -15.444 1.00 0.00 O ATOM 0 H SER A 64 -7.453 12.730 -15.061 1.00 0.00 H new ATOM 0 HA SER A 64 -8.790 14.464 -17.048 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.290 13.602 -15.107 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.299 14.595 -14.056 1.00 0.00 H new ATOM 0 HG SER A 64 -11.169 15.729 -14.828 1.00 0.00 H new ATOM 931 N GLY A 65 -6.479 15.541 -16.649 1.00 0.00 N ATOM 932 CA GLY A 65 -5.396 16.484 -16.440 1.00 0.00 C ATOM 933 C GLY A 65 -5.259 17.471 -17.582 1.00 0.00 C ATOM 934 O GLY A 65 -5.677 17.210 -18.710 1.00 0.00 O ATOM 0 H GLY A 65 -6.488 15.095 -17.566 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -5.567 17.029 -15.511 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.460 15.938 -16.322 1.00 0.00 H new ATOM 938 N PRO A 66 -4.661 18.637 -17.293 1.00 0.00 N ATOM 939 CA PRO A 66 -4.457 19.690 -18.292 1.00 0.00 C ATOM 940 C PRO A 66 -3.417 19.304 -19.338 1.00 0.00 C ATOM 941 O PRO A 66 -3.632 19.483 -20.537 1.00 0.00 O ATOM 942 CB PRO A 66 -3.964 20.877 -17.460 1.00 0.00 C ATOM 943 CG PRO A 66 -3.345 20.262 -16.253 1.00 0.00 C ATOM 944 CD PRO A 66 -4.138 19.016 -15.970 1.00 0.00 C ATOM 0 HA PRO A 66 -5.365 19.896 -18.858 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.241 21.476 -18.014 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.786 21.540 -17.189 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -2.296 20.025 -16.430 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -3.378 20.947 -15.406 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -3.514 18.230 -15.545 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -4.942 19.204 -15.259 1.00 0.00 H new ATOM 952 N SER A 67 -2.289 18.772 -18.877 1.00 0.00 N ATOM 953 CA SER A 67 -1.214 18.364 -19.773 1.00 0.00 C ATOM 954 C SER A 67 -0.425 17.201 -19.179 1.00 0.00 C ATOM 955 O SER A 67 -0.003 17.248 -18.024 1.00 0.00 O ATOM 956 CB SER A 67 -0.278 19.541 -20.051 1.00 0.00 C ATOM 957 OG SER A 67 0.630 19.235 -21.095 1.00 0.00 O ATOM 0 H SER A 67 -2.096 18.614 -17.888 1.00 0.00 H new ATOM 0 HA SER A 67 -1.661 18.036 -20.711 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.864 20.420 -20.320 1.00 0.00 H new ATOM 0 HB3 SER A 67 0.275 19.792 -19.146 1.00 0.00 H new ATOM 0 HG SER A 67 1.216 20.004 -21.254 1.00 0.00 H new ATOM 963 N SER A 68 -0.230 16.157 -19.978 1.00 0.00 N ATOM 964 CA SER A 68 0.506 14.979 -19.532 1.00 0.00 C ATOM 965 C SER A 68 2.006 15.167 -19.734 1.00 0.00 C ATOM 966 O SER A 68 2.803 14.896 -18.837 1.00 0.00 O ATOM 967 CB SER A 68 0.029 13.738 -20.288 1.00 0.00 C ATOM 968 OG SER A 68 -1.174 13.233 -19.734 1.00 0.00 O ATOM 0 H SER A 68 -0.571 16.103 -20.938 1.00 0.00 H new ATOM 0 HA SER A 68 0.315 14.843 -18.468 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.127 13.986 -21.338 1.00 0.00 H new ATOM 0 HB3 SER A 68 0.800 12.968 -20.253 1.00 0.00 H new ATOM 0 HG SER A 68 -1.458 12.441 -20.236 1.00 0.00 H new ATOM 974 N GLY A 69 2.384 15.633 -20.921 1.00 0.00 N ATOM 975 CA GLY A 69 3.787 15.849 -21.221 1.00 0.00 C ATOM 976 C GLY A 69 3.999 16.952 -22.239 1.00 0.00 C ATOM 977 O GLY A 69 3.550 18.074 -22.008 1.00 0.00 O ATOM 0 H GLY A 69 1.743 15.865 -21.680 1.00 0.00 H new ATOM 0 HA2 GLY A 69 4.317 16.100 -20.302 1.00 0.00 H new ATOM 0 HA3 GLY A 69 4.222 14.923 -21.597 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.350 -5.770 -0.562 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.303 8.120 -5.870 1.00 0.00 ZN