USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 269 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 7 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.18) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0452 K(o=-0.045,f=-0.95) USER MOD Single : A 15 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2.6) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.409 (180deg=-0.665) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 -3.257 -4.691 -4.890 1.00 0.00 N ATOM 40 CA CYS A 4 -4.457 -5.508 -4.763 1.00 0.00 C ATOM 41 C CYS A 4 -5.580 -4.725 -4.089 1.00 0.00 C ATOM 42 O CYS A 4 -5.337 -3.712 -3.433 1.00 0.00 O ATOM 43 CB CYS A 4 -4.154 -6.777 -3.964 1.00 0.00 C ATOM 44 SG CYS A 4 -3.550 -6.464 -2.274 1.00 0.00 S ATOM 0 HA CYS A 4 -4.783 -5.787 -5.765 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.058 -7.384 -3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.409 -7.363 -4.502 1.00 0.00 H new ATOM 49 N ILE A 5 -6.809 -5.202 -4.255 1.00 0.00 N ATOM 50 CA ILE A 5 -7.968 -4.548 -3.661 1.00 0.00 C ATOM 51 C ILE A 5 -8.126 -4.933 -2.194 1.00 0.00 C ATOM 52 O ILE A 5 -8.122 -6.110 -1.832 1.00 0.00 O ATOM 53 CB ILE A 5 -9.263 -4.904 -4.416 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.030 -4.848 -5.927 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.387 -3.962 -4.012 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.305 -4.710 -6.730 1.00 0.00 C ATOM 0 H ILE A 5 -7.028 -6.039 -4.796 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.797 -3.474 -3.735 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.554 -5.920 -4.150 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.374 -4.008 -6.154 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.509 -5.753 -6.240 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.295 -4.226 -4.554 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.566 -4.048 -2.940 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.106 -2.937 -4.252 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.064 -4.677 -7.792 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.954 -5.563 -6.532 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.817 -3.791 -6.445 1.00 0.00 H new ATOM 68 N PRO A 6 -8.270 -3.919 -1.328 1.00 0.00 N ATOM 69 CA PRO A 6 -8.435 -4.127 0.113 1.00 0.00 C ATOM 70 C PRO A 6 -9.785 -4.744 0.460 1.00 0.00 C ATOM 71 O PRO A 6 -10.533 -5.163 -0.423 1.00 0.00 O ATOM 72 CB PRO A 6 -8.330 -2.712 0.689 1.00 0.00 C ATOM 73 CG PRO A 6 -8.743 -1.817 -0.427 1.00 0.00 C ATOM 74 CD PRO A 6 -8.285 -2.492 -1.690 1.00 0.00 C ATOM 0 HA PRO A 6 -7.695 -4.821 0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.979 -2.589 1.556 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.314 -2.493 1.017 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.823 -1.672 -0.432 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.290 -0.831 -0.325 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.964 -2.295 -2.520 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.298 -2.145 -1.996 1.00 0.00 H new ATOM 82 N LYS A 7 -10.092 -4.796 1.752 1.00 0.00 N ATOM 83 CA LYS A 7 -11.354 -5.361 2.216 1.00 0.00 C ATOM 84 C LYS A 7 -12.502 -4.380 2.000 1.00 0.00 C ATOM 85 O LYS A 7 -12.527 -3.300 2.591 1.00 0.00 O ATOM 86 CB LYS A 7 -11.257 -5.729 3.698 1.00 0.00 C ATOM 87 CG LYS A 7 -12.263 -6.782 4.131 1.00 0.00 C ATOM 88 CD LYS A 7 -12.084 -7.156 5.593 1.00 0.00 C ATOM 89 CE LYS A 7 -12.293 -5.957 6.505 1.00 0.00 C ATOM 90 NZ LYS A 7 -11.000 -5.353 6.932 1.00 0.00 N ATOM 0 H LYS A 7 -9.484 -4.454 2.496 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.555 -6.262 1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.251 -6.092 3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.404 -4.830 4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.274 -6.408 3.971 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.150 -7.671 3.511 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.790 -7.943 5.857 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.084 -7.561 5.746 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.891 -5.207 5.987 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.859 -6.264 7.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.129 -4.333 7.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.681 -5.804 7.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.286 -5.500 6.190 1.00 0.00 H new ATOM 104 N TRP A 8 -13.449 -4.763 1.151 1.00 0.00 N ATOM 105 CA TRP A 8 -14.600 -3.916 0.858 1.00 0.00 C ATOM 106 C TRP A 8 -14.161 -2.599 0.228 1.00 0.00 C ATOM 107 O TRP A 8 -14.151 -1.558 0.884 1.00 0.00 O ATOM 108 CB TRP A 8 -15.397 -3.644 2.135 1.00 0.00 C ATOM 109 CG TRP A 8 -15.652 -4.876 2.950 1.00 0.00 C ATOM 110 CD1 TRP A 8 -15.964 -6.120 2.479 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.620 -4.981 4.377 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.127 -6.992 3.528 1.00 0.00 N ATOM 113 CE2 TRP A 8 -15.921 -6.318 4.703 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.365 -4.077 5.412 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -15.974 -6.770 6.019 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.418 -4.527 6.717 1.00 0.00 C ATOM 117 CH2 TRP A 8 -15.719 -5.863 7.012 1.00 0.00 C ATOM 0 H TRP A 8 -13.443 -5.654 0.654 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.236 -4.443 0.146 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.857 -2.919 2.744 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.351 -3.189 1.869 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.067 -6.380 1.436 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.363 -7.981 3.446 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.131 -3.045 5.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.208 -7.799 6.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.224 -3.836 7.524 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -15.750 -6.184 8.043 1.00 0.00 H new ATOM 128 N LYS A 9 -13.800 -2.652 -1.050 1.00 0.00 N ATOM 129 CA LYS A 9 -13.361 -1.462 -1.771 1.00 0.00 C ATOM 130 C LYS A 9 -14.200 -1.247 -3.026 1.00 0.00 C ATOM 131 O LYS A 9 -14.235 -0.150 -3.581 1.00 0.00 O ATOM 132 CB LYS A 9 -11.883 -1.585 -2.146 1.00 0.00 C ATOM 133 CG LYS A 9 -11.146 -0.256 -2.159 1.00 0.00 C ATOM 134 CD LYS A 9 -11.198 0.423 -0.801 1.00 0.00 C ATOM 135 CE LYS A 9 -9.984 1.312 -0.577 1.00 0.00 C ATOM 136 NZ LYS A 9 -10.147 2.645 -1.220 1.00 0.00 N ATOM 0 H LYS A 9 -13.803 -3.506 -1.608 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.492 -0.601 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.393 -2.256 -1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.804 -2.045 -3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.107 -0.418 -2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.587 0.398 -2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.107 1.020 -0.726 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.247 -0.332 -0.017 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.822 1.442 0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.096 0.822 -0.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.299 3.221 -1.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.277 2.523 -2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.979 3.124 -0.821 1.00 0.00 H new ATOM 150 N GLY A 10 -14.875 -2.303 -3.470 1.00 0.00 N ATOM 151 CA GLY A 10 -15.705 -2.208 -4.656 1.00 0.00 C ATOM 152 C GLY A 10 -15.033 -2.792 -5.883 1.00 0.00 C ATOM 153 O GLY A 10 -14.143 -2.173 -6.466 1.00 0.00 O ATOM 0 H GLY A 10 -14.862 -3.223 -3.029 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.647 -2.728 -4.479 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.949 -1.162 -4.842 1.00 0.00 H new ATOM 157 N CYS A 11 -15.457 -3.989 -6.275 1.00 0.00 N ATOM 158 CA CYS A 11 -14.889 -4.659 -7.439 1.00 0.00 C ATOM 159 C CYS A 11 -15.968 -4.951 -8.478 1.00 0.00 C ATOM 160 O CYS A 11 -16.270 -6.109 -8.766 1.00 0.00 O ATOM 161 CB CYS A 11 -14.204 -5.961 -7.019 1.00 0.00 C ATOM 162 SG CYS A 11 -15.185 -6.983 -5.874 1.00 0.00 S ATOM 0 H CYS A 11 -16.193 -4.515 -5.803 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.149 -3.995 -7.886 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.982 -6.546 -7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.250 -5.722 -6.549 1.00 0.00 H new ATOM 167 N VAL A 12 -16.544 -3.892 -9.038 1.00 0.00 N ATOM 168 CA VAL A 12 -17.587 -4.034 -10.047 1.00 0.00 C ATOM 169 C VAL A 12 -17.031 -4.637 -11.332 1.00 0.00 C ATOM 170 O VAL A 12 -17.784 -5.074 -12.201 1.00 0.00 O ATOM 171 CB VAL A 12 -18.242 -2.678 -10.371 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.099 -2.207 -9.206 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.182 -1.644 -10.716 1.00 0.00 C ATOM 0 H VAL A 12 -16.306 -2.927 -8.810 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.340 -4.704 -9.631 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.889 -2.805 -11.239 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.554 -1.248 -9.453 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.882 -2.940 -9.011 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.477 -2.096 -8.318 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.662 -0.692 -10.942 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.507 -1.518 -9.869 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.615 -1.980 -11.584 1.00 0.00 H new ATOM 183 N ASN A 13 -15.707 -4.658 -11.445 1.00 0.00 N ATOM 184 CA ASN A 13 -15.049 -5.208 -12.624 1.00 0.00 C ATOM 185 C ASN A 13 -13.820 -6.023 -12.232 1.00 0.00 C ATOM 186 O ASN A 13 -13.574 -7.097 -12.780 1.00 0.00 O ATOM 187 CB ASN A 13 -14.644 -4.083 -13.579 1.00 0.00 C ATOM 188 CG ASN A 13 -15.808 -3.590 -14.418 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.647 -4.376 -14.858 1.00 0.00 O ATOM 190 ND2 ASN A 13 -15.863 -2.282 -14.642 1.00 0.00 N ATOM 0 H ASN A 13 -15.069 -4.300 -10.734 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.755 -5.868 -13.128 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.236 -3.252 -13.004 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -13.850 -4.436 -14.236 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -16.623 -1.891 -15.199 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -15.145 -1.668 -14.257 1.00 0.00 H new ATOM 197 N ARG A 14 -13.053 -5.504 -11.279 1.00 0.00 N ATOM 198 CA ARG A 14 -11.850 -6.183 -10.813 1.00 0.00 C ATOM 199 C ARG A 14 -12.190 -7.229 -9.755 1.00 0.00 C ATOM 200 O ARG A 14 -11.877 -7.060 -8.576 1.00 0.00 O ATOM 201 CB ARG A 14 -10.855 -5.170 -10.242 1.00 0.00 C ATOM 202 CG ARG A 14 -10.049 -4.443 -11.305 1.00 0.00 C ATOM 203 CD ARG A 14 -8.562 -4.462 -10.986 1.00 0.00 C ATOM 204 NE ARG A 14 -7.852 -3.354 -11.619 1.00 0.00 N ATOM 205 CZ ARG A 14 -6.528 -3.258 -11.662 1.00 0.00 C ATOM 206 NH1 ARG A 14 -5.773 -4.199 -11.111 1.00 0.00 N ATOM 207 NH2 ARG A 14 -5.955 -2.219 -12.256 1.00 0.00 N ATOM 0 H ARG A 14 -13.243 -4.616 -10.815 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.396 -6.688 -11.666 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.398 -4.437 -9.645 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.171 -5.686 -9.568 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.220 -4.909 -12.275 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.393 -3.411 -11.382 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.422 -4.412 -9.906 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.132 -5.406 -11.320 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.403 -2.613 -12.052 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.209 -4.999 -10.653 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.756 -4.123 -11.146 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.531 -1.492 -12.680 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.938 -2.147 -12.288 1.00 0.00 H new ATOM 221 N HIS A 15 -12.834 -8.309 -10.185 1.00 0.00 N ATOM 222 CA HIS A 15 -13.218 -9.383 -9.275 1.00 0.00 C ATOM 223 C HIS A 15 -12.002 -10.210 -8.868 1.00 0.00 C ATOM 224 O HIS A 15 -11.761 -10.436 -7.683 1.00 0.00 O ATOM 225 CB HIS A 15 -14.266 -10.283 -9.928 1.00 0.00 C ATOM 226 CG HIS A 15 -15.591 -9.613 -10.129 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.728 -8.386 -10.743 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.842 -10.006 -9.793 1.00 0.00 C ATOM 229 CE1 HIS A 15 -17.006 -8.053 -10.775 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.703 -9.019 -10.206 1.00 0.00 N ATOM 0 H HIS A 15 -13.101 -8.464 -11.157 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.645 -8.932 -8.379 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.890 -10.623 -10.893 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.407 -11.170 -9.310 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.113 -10.924 -9.293 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.412 -7.145 -11.195 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.717 -9.030 -10.092 1.00 0.00 H new ATOM 238 N GLY A 16 -11.240 -10.661 -9.859 1.00 0.00 N ATOM 239 CA GLY A 16 -10.059 -11.458 -9.584 1.00 0.00 C ATOM 240 C GLY A 16 -8.812 -10.612 -9.425 1.00 0.00 C ATOM 241 O GLY A 16 -7.792 -10.870 -10.066 1.00 0.00 O ATOM 0 H GLY A 16 -11.419 -10.489 -10.848 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.219 -12.037 -8.675 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.909 -12.171 -10.394 1.00 0.00 H new ATOM 245 N ASP A 17 -8.891 -9.598 -8.570 1.00 0.00 N ATOM 246 CA ASP A 17 -7.760 -8.710 -8.329 1.00 0.00 C ATOM 247 C ASP A 17 -7.698 -8.295 -6.862 1.00 0.00 C ATOM 248 O ASP A 17 -6.959 -7.381 -6.496 1.00 0.00 O ATOM 249 CB ASP A 17 -7.859 -7.470 -9.219 1.00 0.00 C ATOM 250 CG ASP A 17 -7.384 -7.735 -10.635 1.00 0.00 C ATOM 251 OD1 ASP A 17 -6.156 -7.715 -10.863 1.00 0.00 O ATOM 252 OD2 ASP A 17 -8.241 -7.962 -11.514 1.00 0.00 O ATOM 0 H ASP A 17 -9.727 -9.371 -8.032 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.846 -9.251 -8.574 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.893 -7.126 -9.244 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.266 -6.666 -8.784 1.00 0.00 H new ATOM 257 N CYS A 18 -8.479 -8.972 -6.028 1.00 0.00 N ATOM 258 CA CYS A 18 -8.515 -8.674 -4.601 1.00 0.00 C ATOM 259 C CYS A 18 -7.269 -9.210 -3.902 1.00 0.00 C ATOM 260 O CYS A 18 -6.626 -10.143 -4.383 1.00 0.00 O ATOM 261 CB CYS A 18 -9.769 -9.275 -3.964 1.00 0.00 C ATOM 262 SG CYS A 18 -11.297 -8.987 -4.914 1.00 0.00 S ATOM 0 H CYS A 18 -9.096 -9.731 -6.316 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.539 -7.591 -4.482 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.624 -10.349 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.891 -8.858 -2.964 1.00 0.00 H new ATOM 267 N CYS A 19 -6.933 -8.613 -2.763 1.00 0.00 N ATOM 268 CA CYS A 19 -5.765 -9.028 -1.996 1.00 0.00 C ATOM 269 C CYS A 19 -5.858 -10.505 -1.622 1.00 0.00 C ATOM 270 O CYS A 19 -6.949 -11.066 -1.536 1.00 0.00 O ATOM 271 CB CYS A 19 -5.630 -8.178 -0.732 1.00 0.00 C ATOM 272 SG CYS A 19 -5.123 -6.456 -1.045 1.00 0.00 S ATOM 0 H CYS A 19 -7.454 -7.839 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.882 -8.883 -2.618 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.584 -8.175 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.902 -8.645 -0.069 1.00 0.00 H new ATOM 277 N GLU A 20 -4.704 -11.127 -1.399 1.00 0.00 N ATOM 278 CA GLU A 20 -4.655 -12.538 -1.035 1.00 0.00 C ATOM 279 C GLU A 20 -5.577 -12.826 0.147 1.00 0.00 C ATOM 280 O GLU A 20 -5.352 -12.345 1.256 1.00 0.00 O ATOM 281 CB GLU A 20 -3.222 -12.949 -0.689 1.00 0.00 C ATOM 282 CG GLU A 20 -3.112 -14.354 -0.121 1.00 0.00 C ATOM 283 CD GLU A 20 -1.784 -15.010 -0.441 1.00 0.00 C ATOM 284 OE1 GLU A 20 -1.347 -14.926 -1.608 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.181 -15.609 0.474 1.00 0.00 O ATOM 0 H GLU A 20 -3.791 -10.676 -1.464 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.996 -13.120 -1.891 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.607 -12.880 -1.586 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.814 -12.241 0.033 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.243 -14.316 0.960 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.921 -14.967 -0.519 1.00 0.00 H new ATOM 292 N GLY A 21 -6.618 -13.616 -0.102 1.00 0.00 N ATOM 293 CA GLY A 21 -7.559 -13.955 0.950 1.00 0.00 C ATOM 294 C GLY A 21 -8.873 -13.211 0.814 1.00 0.00 C ATOM 295 O GLY A 21 -9.678 -13.182 1.745 1.00 0.00 O ATOM 0 H GLY A 21 -6.826 -14.027 -1.012 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.749 -15.028 0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.114 -13.727 1.919 1.00 0.00 H new ATOM 299 N LEU A 22 -9.090 -12.606 -0.349 1.00 0.00 N ATOM 300 CA LEU A 22 -10.316 -11.856 -0.603 1.00 0.00 C ATOM 301 C LEU A 22 -11.072 -12.437 -1.794 1.00 0.00 C ATOM 302 O LEU A 22 -10.468 -12.970 -2.724 1.00 0.00 O ATOM 303 CB LEU A 22 -9.992 -10.383 -0.860 1.00 0.00 C ATOM 304 CG LEU A 22 -9.377 -9.617 0.312 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.319 -8.128 0.005 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.168 -9.870 1.588 1.00 0.00 C ATOM 0 H LEU A 22 -8.434 -12.620 -1.130 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.950 -11.934 0.280 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.307 -10.325 -1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.910 -9.876 -1.158 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.359 -9.976 0.462 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.879 -7.599 0.850 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.710 -7.963 -0.884 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.327 -7.753 -0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.716 -9.317 2.412 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.197 -9.539 1.450 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.158 -10.936 1.817 1.00 0.00 H new ATOM 318 N GLU A 23 -12.396 -12.327 -1.757 1.00 0.00 N ATOM 319 CA GLU A 23 -13.235 -12.841 -2.834 1.00 0.00 C ATOM 320 C GLU A 23 -14.345 -11.852 -3.178 1.00 0.00 C ATOM 321 O GLU A 23 -15.177 -11.517 -2.335 1.00 0.00 O ATOM 322 CB GLU A 23 -13.841 -14.189 -2.440 1.00 0.00 C ATOM 323 CG GLU A 23 -14.389 -14.219 -1.023 1.00 0.00 C ATOM 324 CD GLU A 23 -15.383 -15.343 -0.805 1.00 0.00 C ATOM 325 OE1 GLU A 23 -14.951 -16.454 -0.436 1.00 0.00 O ATOM 326 OE2 GLU A 23 -16.594 -15.110 -1.004 1.00 0.00 O ATOM 0 H GLU A 23 -12.911 -11.887 -0.994 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.608 -12.977 -3.715 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.643 -14.435 -3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.081 -14.964 -2.543 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.563 -14.328 -0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.870 -13.266 -0.803 1.00 0.00 H new ATOM 333 N CYS A 24 -14.351 -11.388 -4.423 1.00 0.00 N ATOM 334 CA CYS A 24 -15.357 -10.437 -4.881 1.00 0.00 C ATOM 335 C CYS A 24 -16.760 -11.019 -4.738 1.00 0.00 C ATOM 336 O CYS A 24 -17.106 -12.000 -5.396 1.00 0.00 O ATOM 337 CB CYS A 24 -15.099 -10.051 -6.338 1.00 0.00 C ATOM 338 SG CYS A 24 -15.950 -8.530 -6.867 1.00 0.00 S ATOM 0 H CYS A 24 -13.670 -11.655 -5.134 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.287 -9.545 -4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.026 -9.924 -6.484 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.413 -10.873 -6.981 1.00 0.00 H new ATOM 343 N TRP A 25 -17.563 -10.407 -3.875 1.00 0.00 N ATOM 344 CA TRP A 25 -18.929 -10.864 -3.647 1.00 0.00 C ATOM 345 C TRP A 25 -19.936 -9.908 -4.277 1.00 0.00 C ATOM 346 O TRP A 25 -19.779 -8.689 -4.204 1.00 0.00 O ATOM 347 CB TRP A 25 -19.201 -10.995 -2.147 1.00 0.00 C ATOM 348 CG TRP A 25 -20.526 -11.621 -1.836 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.574 -11.040 -1.179 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.944 -12.950 -2.166 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.618 -11.928 -1.082 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.257 -13.106 -1.680 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.339 -14.022 -2.826 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -22.972 -14.292 -1.834 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.049 -15.198 -2.978 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.354 -15.325 -2.485 1.00 0.00 C ATOM 0 H TRP A 25 -17.292 -9.594 -3.322 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.042 -11.841 -4.117 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.410 -11.591 -1.692 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.158 -10.007 -1.690 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.581 -10.031 -0.793 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.516 -11.740 -0.637 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.334 -13.933 -3.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -23.978 -14.392 -1.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.590 -16.033 -3.486 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -22.883 -16.257 -2.621 1.00 0.00 H new ATOM 367 N LYS A 26 -20.970 -10.468 -4.895 1.00 0.00 N ATOM 368 CA LYS A 26 -22.004 -9.665 -5.537 1.00 0.00 C ATOM 369 C LYS A 26 -23.078 -9.257 -4.534 1.00 0.00 C ATOM 370 O LYS A 26 -23.262 -9.912 -3.507 1.00 0.00 O ATOM 371 CB LYS A 26 -22.639 -10.443 -6.692 1.00 0.00 C ATOM 372 CG LYS A 26 -23.512 -11.601 -6.238 1.00 0.00 C ATOM 373 CD LYS A 26 -24.233 -12.248 -7.408 1.00 0.00 C ATOM 374 CE LYS A 26 -25.573 -12.830 -6.984 1.00 0.00 C ATOM 375 NZ LYS A 26 -25.446 -14.244 -6.534 1.00 0.00 N ATOM 0 H LYS A 26 -21.114 -11.475 -4.965 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.536 -8.762 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.240 -9.760 -7.292 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -21.849 -10.826 -7.339 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -22.897 -12.345 -5.732 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -24.242 -11.244 -5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -24.388 -11.509 -8.194 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -23.610 -13.036 -7.830 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -25.991 -12.228 -6.177 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -26.273 -12.776 -7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -26.380 -14.604 -6.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -25.071 -14.823 -7.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -24.798 -14.293 -5.722 1.00 0.00 H new ATOM 389 N ARG A 27 -23.785 -8.174 -4.837 1.00 0.00 N ATOM 390 CA ARG A 27 -24.840 -7.679 -3.962 1.00 0.00 C ATOM 391 C ARG A 27 -25.911 -6.944 -4.762 1.00 0.00 C ATOM 392 O ARG A 27 -25.648 -6.443 -5.855 1.00 0.00 O ATOM 393 CB ARG A 27 -24.255 -6.749 -2.897 1.00 0.00 C ATOM 394 CG ARG A 27 -23.655 -7.484 -1.710 1.00 0.00 C ATOM 395 CD ARG A 27 -23.747 -6.655 -0.438 1.00 0.00 C ATOM 396 NE ARG A 27 -23.294 -7.400 0.734 1.00 0.00 N ATOM 397 CZ ARG A 27 -22.014 -7.600 1.028 1.00 0.00 C ATOM 398 NH1 ARG A 27 -21.065 -7.113 0.239 1.00 0.00 N ATOM 399 NH2 ARG A 27 -21.680 -8.288 2.113 1.00 0.00 N ATOM 0 H ARG A 27 -23.646 -7.622 -5.683 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.302 -8.536 -3.472 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.486 -6.125 -3.354 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -25.038 -6.080 -2.541 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -24.175 -8.431 -1.567 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -22.611 -7.721 -1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -23.146 -5.753 -0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -24.778 -6.334 -0.288 1.00 0.00 H new ATOM 0 HE ARG A 27 -23.999 -7.788 1.361 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -21.317 -6.584 -0.596 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.083 -7.268 0.467 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -22.407 -8.664 2.722 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.697 -8.441 2.337 1.00 0.00 H new ATOM 413 N ARG A 28 -27.119 -6.885 -4.210 1.00 0.00 N ATOM 414 CA ARG A 28 -28.229 -6.213 -4.873 1.00 0.00 C ATOM 415 C ARG A 28 -28.370 -4.776 -4.378 1.00 0.00 C ATOM 416 O ARG A 28 -28.248 -3.827 -5.153 1.00 0.00 O ATOM 417 CB ARG A 28 -29.533 -6.976 -4.632 1.00 0.00 C ATOM 418 CG ARG A 28 -30.733 -6.371 -5.341 1.00 0.00 C ATOM 419 CD ARG A 28 -30.668 -6.602 -6.843 1.00 0.00 C ATOM 420 NE ARG A 28 -31.289 -7.866 -7.230 1.00 0.00 N ATOM 421 CZ ARG A 28 -31.186 -8.393 -8.445 1.00 0.00 C ATOM 422 NH1 ARG A 28 -30.490 -7.770 -9.385 1.00 0.00 N ATOM 423 NH2 ARG A 28 -31.780 -9.547 -8.721 1.00 0.00 N ATOM 0 H ARG A 28 -27.353 -7.295 -3.306 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.020 -6.192 -5.943 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.407 -8.007 -4.964 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.733 -7.008 -3.561 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.650 -6.807 -4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.776 -5.301 -5.138 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.166 -5.781 -7.358 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.627 -6.596 -7.166 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.831 -8.371 -6.529 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -30.031 -6.883 -9.177 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -30.413 -8.177 -10.317 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -32.316 -10.030 -8.000 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -31.701 -9.951 -9.654 1.00 0.00 H new ATOM 437 N ARG A 29 -28.627 -4.625 -3.083 1.00 0.00 N ATOM 438 CA ARG A 29 -28.786 -3.305 -2.485 1.00 0.00 C ATOM 439 C ARG A 29 -27.498 -2.495 -2.606 1.00 0.00 C ATOM 440 O ARG A 29 -27.521 -1.265 -2.565 1.00 0.00 O ATOM 441 CB ARG A 29 -29.183 -3.433 -1.013 1.00 0.00 C ATOM 442 CG ARG A 29 -30.632 -3.845 -0.807 1.00 0.00 C ATOM 443 CD ARG A 29 -30.822 -5.338 -1.019 1.00 0.00 C ATOM 444 NE ARG A 29 -32.098 -5.809 -0.487 1.00 0.00 N ATOM 445 CZ ARG A 29 -33.272 -5.543 -1.050 1.00 0.00 C ATOM 446 NH1 ARG A 29 -33.330 -4.815 -2.157 1.00 0.00 N ATOM 447 NH2 ARG A 29 -34.390 -6.007 -0.507 1.00 0.00 N ATOM 0 H ARG A 29 -28.730 -5.400 -2.428 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.576 -2.782 -3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -28.534 -4.165 -0.533 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -29.011 -2.479 -0.515 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -30.948 -3.576 0.201 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -31.270 -3.294 -1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -30.769 -5.562 -2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -30.007 -5.879 -0.538 1.00 0.00 H new ATOM 0 HE ARG A 29 -32.087 -6.373 0.363 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -32.472 -4.458 -2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -34.232 -4.612 -2.587 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -34.349 -6.569 0.344 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -35.291 -5.802 -0.940 1.00 0.00 H new ATOM 461 N SER A 30 -26.377 -3.193 -2.755 1.00 0.00 N ATOM 462 CA SER A 30 -25.080 -2.539 -2.878 1.00 0.00 C ATOM 463 C SER A 30 -24.324 -3.056 -4.098 1.00 0.00 C ATOM 464 O SER A 30 -24.847 -3.858 -4.873 1.00 0.00 O ATOM 465 CB SER A 30 -24.248 -2.767 -1.615 1.00 0.00 C ATOM 466 OG SER A 30 -24.769 -2.032 -0.521 1.00 0.00 O ATOM 0 H SER A 30 -26.341 -4.212 -2.793 1.00 0.00 H new ATOM 0 HA SER A 30 -25.251 -1.470 -3.004 1.00 0.00 H new ATOM 0 HB2 SER A 30 -24.236 -3.829 -1.371 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.215 -2.470 -1.798 1.00 0.00 H new ATOM 0 HG SER A 30 -24.221 -2.196 0.274 1.00 0.00 H new ATOM 472 N PHE A 31 -23.090 -2.592 -4.263 1.00 0.00 N ATOM 473 CA PHE A 31 -22.261 -3.006 -5.389 1.00 0.00 C ATOM 474 C PHE A 31 -21.280 -4.096 -4.970 1.00 0.00 C ATOM 475 O PHE A 31 -21.003 -4.273 -3.785 1.00 0.00 O ATOM 476 CB PHE A 31 -21.498 -1.807 -5.956 1.00 0.00 C ATOM 477 CG PHE A 31 -20.760 -1.018 -4.912 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.483 -1.385 -4.521 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.346 0.090 -4.320 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.801 -0.661 -3.561 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.669 0.818 -3.360 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.396 0.441 -2.979 1.00 0.00 C ATOM 0 H PHE A 31 -22.642 -1.929 -3.631 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.916 -3.409 -6.162 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.787 -2.159 -6.704 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.200 -1.149 -6.468 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.014 -2.247 -4.972 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.342 0.388 -4.612 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.805 -0.957 -3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.135 1.681 -2.908 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.867 1.007 -2.227 1.00 0.00 H new ATOM 492 N GLU A 32 -20.759 -4.825 -5.953 1.00 0.00 N ATOM 493 CA GLU A 32 -19.810 -5.899 -5.686 1.00 0.00 C ATOM 494 C GLU A 32 -18.572 -5.366 -4.970 1.00 0.00 C ATOM 495 O GLU A 32 -18.010 -4.341 -5.358 1.00 0.00 O ATOM 496 CB GLU A 32 -19.402 -6.586 -6.991 1.00 0.00 C ATOM 497 CG GLU A 32 -20.577 -6.926 -7.892 1.00 0.00 C ATOM 498 CD GLU A 32 -20.515 -8.346 -8.421 1.00 0.00 C ATOM 499 OE1 GLU A 32 -20.087 -9.243 -7.665 1.00 0.00 O ATOM 500 OE2 GLU A 32 -20.896 -8.560 -9.591 1.00 0.00 O ATOM 0 H GLU A 32 -20.978 -4.691 -6.940 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.298 -6.627 -5.038 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.714 -5.937 -7.534 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.858 -7.501 -6.756 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.506 -6.789 -7.339 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.600 -6.230 -8.731 1.00 0.00 H new ATOM 507 N VAL A 33 -18.151 -6.069 -3.924 1.00 0.00 N ATOM 508 CA VAL A 33 -16.980 -5.668 -3.154 1.00 0.00 C ATOM 509 C VAL A 33 -16.155 -6.880 -2.736 1.00 0.00 C ATOM 510 O VAL A 33 -16.690 -7.973 -2.545 1.00 0.00 O ATOM 511 CB VAL A 33 -17.380 -4.875 -1.896 1.00 0.00 C ATOM 512 CG1 VAL A 33 -18.130 -3.608 -2.279 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.216 -5.739 -0.965 1.00 0.00 C ATOM 0 H VAL A 33 -18.604 -6.920 -3.590 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.379 -5.029 -3.802 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.472 -4.585 -1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.404 -3.061 -1.377 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.492 -2.982 -2.903 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -19.032 -3.872 -2.832 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.490 -5.162 -0.081 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.120 -6.062 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.639 -6.613 -0.663 1.00 0.00 H new ATOM 523 N CYS A 34 -14.849 -6.681 -2.595 1.00 0.00 N ATOM 524 CA CYS A 34 -13.949 -7.757 -2.199 1.00 0.00 C ATOM 525 C CYS A 34 -14.081 -8.056 -0.709 1.00 0.00 C ATOM 526 O CYS A 34 -13.558 -7.324 0.131 1.00 0.00 O ATOM 527 CB CYS A 34 -12.502 -7.387 -2.530 1.00 0.00 C ATOM 528 SG CYS A 34 -12.148 -7.293 -4.315 1.00 0.00 S ATOM 0 H CYS A 34 -14.390 -5.783 -2.749 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.225 -8.652 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.271 -6.425 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.837 -8.123 -2.077 1.00 0.00 H new ATOM 533 N VAL A 35 -14.783 -9.139 -0.388 1.00 0.00 N ATOM 534 CA VAL A 35 -14.983 -9.536 1.000 1.00 0.00 C ATOM 535 C VAL A 35 -14.010 -10.640 1.401 1.00 0.00 C ATOM 536 O VAL A 35 -13.528 -11.409 0.570 1.00 0.00 O ATOM 537 CB VAL A 35 -16.423 -10.025 1.242 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.403 -8.864 1.153 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.789 -11.119 0.251 1.00 0.00 C ATOM 0 H VAL A 35 -15.222 -9.756 -1.071 1.00 0.00 H new ATOM 0 HA VAL A 35 -14.799 -8.653 1.611 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.482 -10.443 2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.416 -9.228 1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.152 -8.117 1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.344 -8.414 0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.810 -11.452 0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.714 -10.730 -0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.106 -11.960 0.369 1.00 0.00 H new ATOM 549 N PRO A 36 -13.713 -10.721 2.707 1.00 0.00 N ATOM 550 CA PRO A 36 -12.796 -11.728 3.249 1.00 0.00 C ATOM 551 C PRO A 36 -13.381 -13.135 3.194 1.00 0.00 C ATOM 552 O PRO A 36 -14.507 -13.368 3.635 1.00 0.00 O ATOM 553 CB PRO A 36 -12.602 -11.285 4.701 1.00 0.00 C ATOM 554 CG PRO A 36 -13.833 -10.514 5.030 1.00 0.00 C ATOM 555 CD PRO A 36 -14.250 -9.837 3.754 1.00 0.00 C ATOM 0 HA PRO A 36 -11.869 -11.784 2.679 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.483 -12.142 5.364 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.709 -10.670 4.811 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.620 -11.173 5.397 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.638 -9.783 5.814 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.334 -9.744 3.684 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.838 -8.830 3.680 1.00 0.00 H new ATOM 563 N LYS A 37 -12.610 -14.070 2.651 1.00 0.00 N ATOM 564 CA LYS A 37 -13.051 -15.456 2.540 1.00 0.00 C ATOM 565 C LYS A 37 -13.534 -15.983 3.887 1.00 0.00 C ATOM 566 O LYS A 37 -13.005 -15.613 4.936 1.00 0.00 O ATOM 567 CB LYS A 37 -11.913 -16.334 2.015 1.00 0.00 C ATOM 568 CG LYS A 37 -11.327 -15.849 0.700 1.00 0.00 C ATOM 569 CD LYS A 37 -10.281 -16.814 0.166 1.00 0.00 C ATOM 570 CE LYS A 37 -9.216 -17.114 1.210 1.00 0.00 C ATOM 571 NZ LYS A 37 -7.916 -17.486 0.586 1.00 0.00 N ATOM 0 H LYS A 37 -11.676 -13.894 2.281 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.883 -15.491 1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.121 -16.374 2.763 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.281 -17.352 1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.124 -15.733 -0.034 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.878 -14.866 0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.763 -17.742 -0.141 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.812 -16.390 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.076 -16.241 1.847 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.556 -17.926 1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.161 -17.435 1.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.975 -18.455 0.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.703 -16.828 -0.191 1.00 0.00 H new