USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 473 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 4 ASN : amide:sc= -6.38! C(o=-8.4!,f=-3!) USER MOD Set 1.2: A 60 ASN : amide:sc= -1.99 K(o=-8.4,f=-10!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.358 K(o=-0.36,f=-1.2) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -2.16! C(o=-2.2!,f=-2.7!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -120:sc= 0.362 (180deg=-0.27) USER MOD Single : A 24 MET CE :methyl 158:sc= -0.8 (180deg=-1.97) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -162:sc= 0 (180deg=-0.382) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 163:sc= 0.44 (180deg=-0.101) USER MOD Single : A 45 SER OG : rot -36:sc= 1.7 USER MOD Single : A 46 SER OG : rot -125:sc= -0.234 USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.708) USER MOD Single : A 51 TYR OH : rot 137:sc= 0.115 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -2.3! K(o=-2.3!,f=0.025) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0873 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -6.604 -13.663 -2.305 1.00 0.00 N ATOM 2 CA LEU A 1 -5.710 -12.514 -2.613 1.00 0.00 C ATOM 3 C LEU A 1 -5.307 -11.910 -1.269 1.00 0.00 C ATOM 4 O LEU A 1 -6.136 -11.485 -0.485 1.00 0.00 O ATOM 5 CB LEU A 1 -6.477 -11.509 -3.473 1.00 0.00 C ATOM 6 CG LEU A 1 -5.486 -10.786 -4.396 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.285 -9.988 -5.402 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.637 -9.814 -3.586 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.909 -14.113 -3.192 1.00 0.00 H new ATOM 0 H2 LEU A 1 -6.091 -14.356 -1.724 1.00 0.00 H new ATOM 0 H3 LEU A 1 -7.438 -13.324 -1.784 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.821 -12.811 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.237 -12.021 -4.063 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.996 -10.790 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.840 -11.514 -4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.605 -9.463 -6.072 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.917 -10.661 -5.981 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.910 -9.264 -4.879 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.936 -9.305 -4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.283 -9.079 -3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.083 -10.362 -2.824 1.00 0.00 H new ATOM 22 N LYS A 2 -4.020 -11.894 -1.051 1.00 0.00 N ATOM 23 CA LYS A 2 -3.484 -11.344 0.217 1.00 0.00 C ATOM 24 C LYS A 2 -2.521 -10.198 -0.021 1.00 0.00 C ATOM 25 O LYS A 2 -2.107 -9.957 -1.133 1.00 0.00 O ATOM 26 CB LYS A 2 -2.786 -12.473 0.950 1.00 0.00 C ATOM 27 CG LYS A 2 -1.813 -13.193 0.002 1.00 0.00 C ATOM 28 CD LYS A 2 -1.064 -14.249 0.812 1.00 0.00 C ATOM 29 CE LYS A 2 -0.197 -15.097 -0.102 1.00 0.00 C ATOM 30 NZ LYS A 2 0.631 -16.022 0.719 1.00 0.00 N ATOM 0 H LYS A 2 -3.317 -12.241 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.306 -10.942 0.809 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.244 -12.079 1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.523 -13.179 1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.356 -13.658 -0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.113 -12.483 -0.438 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.444 -13.766 1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.775 -14.883 1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.823 -15.665 -0.790 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.445 -14.458 -0.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.225 -16.603 0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.238 -15.470 1.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.010 -16.640 1.279 1.00 0.00 H new ATOM 44 N CYS A 3 -2.199 -9.515 1.041 1.00 0.00 N ATOM 45 CA CYS A 3 -1.257 -8.369 0.932 1.00 0.00 C ATOM 46 C CYS A 3 -0.484 -8.217 2.232 1.00 0.00 C ATOM 47 O CYS A 3 -0.895 -8.706 3.264 1.00 0.00 O ATOM 48 CB CYS A 3 -2.034 -7.102 0.646 1.00 0.00 C ATOM 49 SG CYS A 3 -2.859 -6.984 -0.959 1.00 0.00 S ATOM 0 H CYS A 3 -2.548 -9.702 1.981 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.555 -8.552 0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.789 -6.986 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.350 -6.258 0.737 1.00 0.00 H new ATOM 54 N ASN A 4 0.617 -7.530 2.126 1.00 0.00 N ATOM 55 CA ASN A 4 1.500 -7.291 3.303 1.00 0.00 C ATOM 56 C ASN A 4 1.564 -5.791 3.610 1.00 0.00 C ATOM 57 O ASN A 4 1.297 -4.999 2.731 1.00 0.00 O ATOM 58 CB ASN A 4 2.861 -7.815 2.950 1.00 0.00 C ATOM 59 CG ASN A 4 3.493 -6.823 1.961 1.00 0.00 C ATOM 60 OD1 ASN A 4 4.508 -6.212 2.228 1.00 0.00 O ATOM 61 ND2 ASN A 4 2.921 -6.631 0.804 1.00 0.00 N ATOM 0 H ASN A 4 0.950 -7.115 1.256 1.00 0.00 H new ATOM 0 HA ASN A 4 1.117 -7.796 4.190 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.478 -7.912 3.843 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.787 -8.807 2.504 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.327 -5.975 0.137 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.068 -7.137 0.566 1.00 0.00 H new ATOM 68 N GLN A 5 1.909 -5.415 4.818 1.00 0.00 N ATOM 69 CA GLN A 5 1.962 -3.930 5.078 1.00 0.00 C ATOM 70 C GLN A 5 3.354 -3.218 5.009 1.00 0.00 C ATOM 71 O GLN A 5 3.970 -3.252 3.964 1.00 0.00 O ATOM 72 CB GLN A 5 1.275 -3.685 6.457 1.00 0.00 C ATOM 73 CG GLN A 5 1.856 -4.516 7.563 1.00 0.00 C ATOM 74 CD GLN A 5 1.083 -4.238 8.851 1.00 0.00 C ATOM 75 OE1 GLN A 5 -0.121 -4.074 8.851 1.00 0.00 O ATOM 76 NE2 GLN A 5 1.746 -4.178 9.973 1.00 0.00 N ATOM 0 H GLN A 5 2.145 -6.027 5.599 1.00 0.00 H new ATOM 0 HA GLN A 5 1.443 -3.463 4.241 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.365 -2.631 6.718 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.210 -3.902 6.369 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.797 -5.574 7.310 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.911 -4.279 7.698 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.757 -4.315 9.976 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.254 -3.994 10.847 1.00 0.00 H new ATOM 85 N LEU A 6 3.833 -2.602 6.069 1.00 0.00 N ATOM 86 CA LEU A 6 5.170 -1.886 6.053 1.00 0.00 C ATOM 87 C LEU A 6 6.411 -2.669 5.551 1.00 0.00 C ATOM 88 O LEU A 6 6.594 -2.786 4.354 1.00 0.00 O ATOM 89 CB LEU A 6 5.424 -1.367 7.483 1.00 0.00 C ATOM 90 CG LEU A 6 4.272 -0.450 7.932 1.00 0.00 C ATOM 91 CD1 LEU A 6 4.513 -0.046 9.387 1.00 0.00 C ATOM 92 CD2 LEU A 6 4.225 0.835 7.083 1.00 0.00 C ATOM 0 H LEU A 6 3.349 -2.561 6.966 1.00 0.00 H new ATOM 0 HA LEU A 6 5.068 -1.103 5.302 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.518 -2.207 8.171 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.367 -0.821 7.517 1.00 0.00 H new ATOM 0 HG LEU A 6 3.332 -0.989 7.815 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.705 0.605 9.722 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.543 -0.938 10.012 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.462 0.484 9.465 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.402 1.465 7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.165 1.377 7.191 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.075 0.574 6.035 1.00 0.00 H new ATOM 104 N ILE A 7 7.238 -3.181 6.439 1.00 0.00 N ATOM 105 CA ILE A 7 8.450 -3.959 6.013 1.00 0.00 C ATOM 106 C ILE A 7 8.421 -5.490 6.364 1.00 0.00 C ATOM 107 O ILE A 7 8.530 -6.264 5.434 1.00 0.00 O ATOM 108 CB ILE A 7 9.723 -3.291 6.628 1.00 0.00 C ATOM 109 CG1 ILE A 7 9.411 -2.126 7.623 1.00 0.00 C ATOM 110 CG2 ILE A 7 10.605 -2.795 5.474 1.00 0.00 C ATOM 111 CD1 ILE A 7 9.029 -0.827 6.885 1.00 0.00 C ATOM 0 H ILE A 7 7.123 -3.092 7.449 1.00 0.00 H new ATOM 0 HA ILE A 7 8.464 -3.924 4.924 1.00 0.00 H new ATOM 0 HB ILE A 7 10.238 -4.043 7.225 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.596 -2.421 8.284 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.282 -1.943 8.253 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.501 -2.324 5.878 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.890 -3.639 4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.051 -2.070 4.878 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.820 -0.043 7.613 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.854 -0.517 6.244 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.142 -1.002 6.276 1.00 0.00 H new ATOM 123 N PRO A 8 8.293 -5.916 7.612 1.00 0.00 N ATOM 124 CA PRO A 8 8.248 -7.373 8.038 1.00 0.00 C ATOM 125 C PRO A 8 7.335 -8.348 7.212 1.00 0.00 C ATOM 126 O PRO A 8 6.798 -7.968 6.199 1.00 0.00 O ATOM 127 CB PRO A 8 7.829 -7.286 9.508 1.00 0.00 C ATOM 128 CG PRO A 8 8.444 -5.972 9.972 1.00 0.00 C ATOM 129 CD PRO A 8 8.193 -5.022 8.803 1.00 0.00 C ATOM 0 HA PRO A 8 9.217 -7.837 7.857 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.745 -7.283 9.617 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.205 -8.131 10.084 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.976 -5.612 10.888 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.509 -6.079 10.179 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.213 -4.549 8.871 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.932 -4.221 8.769 1.00 0.00 H new ATOM 137 N PRO A 9 7.180 -9.588 7.630 1.00 0.00 N ATOM 138 CA PRO A 9 6.323 -10.602 6.926 1.00 0.00 C ATOM 139 C PRO A 9 4.831 -10.196 6.850 1.00 0.00 C ATOM 140 O PRO A 9 4.179 -10.369 5.839 1.00 0.00 O ATOM 141 CB PRO A 9 6.510 -11.890 7.717 1.00 0.00 C ATOM 142 CG PRO A 9 7.858 -11.677 8.437 1.00 0.00 C ATOM 143 CD PRO A 9 7.834 -10.189 8.820 1.00 0.00 C ATOM 0 HA PRO A 9 6.624 -10.703 5.883 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.697 -12.048 8.426 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.537 -12.762 7.064 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.948 -12.315 9.316 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.701 -11.910 7.786 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.268 -10.010 9.734 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.836 -9.791 8.983 1.00 0.00 H new ATOM 151 N PHE A 10 4.374 -9.674 7.960 1.00 0.00 N ATOM 152 CA PHE A 10 2.969 -9.176 8.208 1.00 0.00 C ATOM 153 C PHE A 10 1.873 -9.152 7.109 1.00 0.00 C ATOM 154 O PHE A 10 1.474 -8.088 6.660 1.00 0.00 O ATOM 155 CB PHE A 10 3.125 -7.783 8.764 1.00 0.00 C ATOM 156 CG PHE A 10 3.924 -6.940 7.763 1.00 0.00 C ATOM 157 CD1 PHE A 10 4.049 -7.281 6.425 1.00 0.00 C ATOM 158 CD2 PHE A 10 4.535 -5.795 8.199 1.00 0.00 C ATOM 159 CE1 PHE A 10 4.752 -6.512 5.556 1.00 0.00 C ATOM 160 CE2 PHE A 10 5.239 -5.029 7.319 1.00 0.00 C ATOM 161 CZ PHE A 10 5.345 -5.393 5.997 1.00 0.00 C ATOM 0 H PHE A 10 4.971 -9.562 8.780 1.00 0.00 H new ATOM 0 HA PHE A 10 2.552 -9.953 8.849 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.147 -7.335 8.940 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.638 -7.815 9.725 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.575 -8.182 6.065 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.459 -5.500 9.235 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.833 -6.799 4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.719 -4.125 7.664 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.907 -4.776 5.312 1.00 0.00 H new ATOM 171 N TRP A 11 1.404 -10.303 6.706 1.00 0.00 N ATOM 172 CA TRP A 11 0.351 -10.305 5.650 1.00 0.00 C ATOM 173 C TRP A 11 -0.931 -11.018 6.076 1.00 0.00 C ATOM 174 O TRP A 11 -0.958 -11.771 7.029 1.00 0.00 O ATOM 175 CB TRP A 11 0.878 -10.992 4.407 1.00 0.00 C ATOM 176 CG TRP A 11 0.990 -12.476 4.720 1.00 0.00 C ATOM 177 CD1 TRP A 11 2.066 -13.059 5.284 1.00 0.00 C ATOM 178 CD2 TRP A 11 0.054 -13.411 4.482 1.00 0.00 C ATOM 179 NE1 TRP A 11 1.707 -14.329 5.352 1.00 0.00 N ATOM 180 CE2 TRP A 11 0.502 -14.645 4.890 1.00 0.00 C ATOM 181 CE3 TRP A 11 -1.195 -13.269 3.929 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -0.321 -15.747 4.733 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -2.013 -14.360 3.775 1.00 0.00 C ATOM 184 CH2 TRP A 11 -1.580 -15.601 4.173 1.00 0.00 C ATOM 0 H TRP A 11 1.694 -11.218 7.051 1.00 0.00 H new ATOM 0 HA TRP A 11 0.107 -9.260 5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.207 -10.827 3.564 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.849 -10.585 4.126 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.992 -12.602 5.602 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.329 -15.037 5.743 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.535 -12.294 3.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.019 -16.723 5.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.995 -14.243 3.342 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.220 -16.462 4.050 1.00 0.00 H new ATOM 195 N LYS A 12 -1.964 -10.738 5.328 1.00 0.00 N ATOM 196 CA LYS A 12 -3.293 -11.355 5.597 1.00 0.00 C ATOM 197 C LYS A 12 -4.132 -11.341 4.316 1.00 0.00 C ATOM 198 O LYS A 12 -3.900 -10.546 3.426 1.00 0.00 O ATOM 199 CB LYS A 12 -4.034 -10.571 6.673 1.00 0.00 C ATOM 200 CG LYS A 12 -4.208 -9.109 6.220 1.00 0.00 C ATOM 201 CD LYS A 12 -4.937 -8.304 7.305 1.00 0.00 C ATOM 202 CE LYS A 12 -6.372 -8.822 7.468 1.00 0.00 C ATOM 203 NZ LYS A 12 -7.097 -7.977 8.458 1.00 0.00 N ATOM 0 H LYS A 12 -1.942 -10.100 4.532 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.138 -12.379 5.936 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.008 -11.023 6.860 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.480 -10.608 7.611 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.234 -8.664 6.019 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.773 -9.073 5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.402 -8.386 8.251 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.951 -7.247 7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.889 -8.801 6.508 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.360 -9.860 7.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.070 -8.328 8.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.608 -8.019 9.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.120 -6.993 8.123 1.00 0.00 H new ATOM 217 N THR A 13 -5.086 -12.228 4.260 1.00 0.00 N ATOM 218 CA THR A 13 -5.961 -12.293 3.054 1.00 0.00 C ATOM 219 C THR A 13 -7.100 -11.292 3.240 1.00 0.00 C ATOM 220 O THR A 13 -7.811 -11.350 4.223 1.00 0.00 O ATOM 221 CB THR A 13 -6.515 -13.705 2.909 1.00 0.00 C ATOM 222 OG1 THR A 13 -5.372 -14.495 2.621 1.00 0.00 O ATOM 223 CG2 THR A 13 -7.363 -13.786 1.637 1.00 0.00 C ATOM 0 H THR A 13 -5.298 -12.907 4.991 1.00 0.00 H new ATOM 0 HA THR A 13 -5.398 -12.047 2.154 1.00 0.00 H new ATOM 0 HB THR A 13 -7.090 -14.001 3.786 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.640 -15.431 2.513 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.762 -14.795 1.529 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.187 -13.075 1.703 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.745 -13.546 0.772 1.00 0.00 H new ATOM 231 N CYS A 14 -7.245 -10.402 2.295 1.00 0.00 N ATOM 232 CA CYS A 14 -8.335 -9.383 2.414 1.00 0.00 C ATOM 233 C CYS A 14 -9.652 -9.659 1.660 1.00 0.00 C ATOM 234 O CYS A 14 -9.669 -10.400 0.697 1.00 0.00 O ATOM 235 CB CYS A 14 -7.767 -8.044 1.965 1.00 0.00 C ATOM 236 SG CYS A 14 -6.636 -7.238 3.127 1.00 0.00 S ATOM 0 H CYS A 14 -6.667 -10.334 1.457 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.635 -9.407 3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.243 -8.191 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.598 -7.367 1.767 1.00 0.00 H new ATOM 241 N PRO A 15 -10.723 -9.050 2.125 1.00 0.00 N ATOM 242 CA PRO A 15 -12.091 -9.182 1.541 1.00 0.00 C ATOM 243 C PRO A 15 -12.225 -8.932 0.032 1.00 0.00 C ATOM 244 O PRO A 15 -11.565 -8.088 -0.551 1.00 0.00 O ATOM 245 CB PRO A 15 -12.948 -8.203 2.327 1.00 0.00 C ATOM 246 CG PRO A 15 -12.239 -8.136 3.684 1.00 0.00 C ATOM 247 CD PRO A 15 -10.750 -8.142 3.311 1.00 0.00 C ATOM 0 HA PRO A 15 -12.399 -10.224 1.628 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.990 -7.226 1.845 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -13.975 -8.554 2.425 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.511 -7.236 4.235 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.498 -8.986 4.315 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -10.388 -7.143 3.067 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -10.128 -8.517 4.124 1.00 0.00 H new ATOM 255 N LYS A 16 -13.115 -9.699 -0.541 1.00 0.00 N ATOM 256 CA LYS A 16 -13.381 -9.593 -2.001 1.00 0.00 C ATOM 257 C LYS A 16 -13.720 -8.137 -2.317 1.00 0.00 C ATOM 258 O LYS A 16 -14.226 -7.417 -1.478 1.00 0.00 O ATOM 259 CB LYS A 16 -14.555 -10.511 -2.353 1.00 0.00 C ATOM 260 CG LYS A 16 -14.799 -10.472 -3.865 1.00 0.00 C ATOM 261 CD LYS A 16 -15.914 -11.463 -4.203 1.00 0.00 C ATOM 262 CE LYS A 16 -16.156 -11.426 -5.713 1.00 0.00 C ATOM 263 NZ LYS A 16 -17.238 -12.385 -6.074 1.00 0.00 N ATOM 0 H LYS A 16 -13.673 -10.400 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.512 -9.896 -2.585 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.341 -11.531 -2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -15.452 -10.193 -1.821 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.079 -9.466 -4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -13.887 -10.731 -4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.635 -12.469 -3.889 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.827 -11.203 -3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.433 -10.418 -6.022 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -15.239 -11.681 -6.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -17.399 -12.356 -7.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -16.957 -13.347 -5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.114 -12.122 -5.579 1.00 0.00 H new ATOM 277 N GLY A 17 -13.435 -7.740 -3.523 1.00 0.00 N ATOM 278 CA GLY A 17 -13.723 -6.335 -3.919 1.00 0.00 C ATOM 279 C GLY A 17 -12.416 -5.590 -3.685 1.00 0.00 C ATOM 280 O GLY A 17 -11.908 -4.933 -4.573 1.00 0.00 O ATOM 0 H GLY A 17 -13.018 -8.323 -4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.032 -6.273 -4.962 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.531 -5.913 -3.322 1.00 0.00 H new ATOM 284 N LYS A 18 -11.908 -5.712 -2.483 1.00 0.00 N ATOM 285 CA LYS A 18 -10.648 -5.055 -2.118 1.00 0.00 C ATOM 286 C LYS A 18 -9.533 -6.017 -2.484 1.00 0.00 C ATOM 287 O LYS A 18 -8.725 -6.419 -1.672 1.00 0.00 O ATOM 288 CB LYS A 18 -10.689 -4.792 -0.634 1.00 0.00 C ATOM 289 CG LYS A 18 -11.794 -3.783 -0.373 1.00 0.00 C ATOM 290 CD LYS A 18 -13.213 -4.263 -0.639 1.00 0.00 C ATOM 291 CE LYS A 18 -14.190 -3.278 -0.002 1.00 0.00 C ATOM 292 NZ LYS A 18 -15.588 -3.711 -0.281 1.00 0.00 N ATOM 0 H LYS A 18 -12.336 -6.255 -1.733 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.490 -4.108 -2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.878 -5.716 -0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.730 -4.407 -0.287 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.729 -3.464 0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.608 -2.903 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.393 -4.334 -1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.358 -5.261 -0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.022 -3.228 1.074 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.023 -2.276 -0.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.253 -3.039 0.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.745 -3.737 -1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.744 -4.659 0.117 1.00 0.00 H new ATOM 306 N ASN A 19 -9.552 -6.348 -3.742 1.00 0.00 N ATOM 307 CA ASN A 19 -8.555 -7.278 -4.312 1.00 0.00 C ATOM 308 C ASN A 19 -7.295 -6.496 -4.662 1.00 0.00 C ATOM 309 O ASN A 19 -6.433 -6.977 -5.370 1.00 0.00 O ATOM 310 CB ASN A 19 -9.197 -7.907 -5.540 1.00 0.00 C ATOM 311 CG ASN A 19 -10.562 -8.448 -5.110 1.00 0.00 C ATOM 312 OD1 ASN A 19 -10.696 -9.090 -4.087 1.00 0.00 O ATOM 313 ND2 ASN A 19 -11.601 -8.210 -5.862 1.00 0.00 N ATOM 0 H ASN A 19 -10.237 -6.001 -4.413 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.265 -8.062 -3.612 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.308 -7.170 -6.336 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.572 -8.709 -5.933 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -12.519 -8.562 -5.590 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.496 -7.672 -6.722 1.00 0.00 H new ATOM 320 N LEU A 20 -7.226 -5.294 -4.155 1.00 0.00 N ATOM 321 CA LEU A 20 -6.041 -4.454 -4.437 1.00 0.00 C ATOM 322 C LEU A 20 -5.551 -3.915 -3.107 1.00 0.00 C ATOM 323 O LEU A 20 -6.263 -3.968 -2.125 1.00 0.00 O ATOM 324 CB LEU A 20 -6.458 -3.320 -5.375 1.00 0.00 C ATOM 325 CG LEU A 20 -6.909 -3.921 -6.727 1.00 0.00 C ATOM 326 CD1 LEU A 20 -8.435 -4.137 -6.758 1.00 0.00 C ATOM 327 CD2 LEU A 20 -6.487 -3.003 -7.880 1.00 0.00 C ATOM 0 H LEU A 20 -7.937 -4.865 -3.562 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.243 -5.017 -4.921 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.269 -2.744 -4.930 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.626 -2.633 -5.528 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.425 -4.891 -6.844 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.723 -4.560 -7.720 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.722 -4.822 -5.960 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.941 -3.182 -6.616 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.810 -3.436 -8.827 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.948 -2.024 -7.753 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.402 -2.896 -7.881 1.00 0.00 H new ATOM 339 N CYS A 21 -4.348 -3.417 -3.096 1.00 0.00 N ATOM 340 CA CYS A 21 -3.808 -2.871 -1.826 1.00 0.00 C ATOM 341 C CYS A 21 -2.861 -1.730 -2.131 1.00 0.00 C ATOM 342 O CYS A 21 -2.679 -1.382 -3.280 1.00 0.00 O ATOM 343 CB CYS A 21 -3.089 -3.983 -1.078 1.00 0.00 C ATOM 344 SG CYS A 21 -4.097 -5.423 -0.652 1.00 0.00 S ATOM 0 H CYS A 21 -3.723 -3.365 -3.901 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.617 -2.490 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.248 -4.318 -1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.674 -3.568 -0.159 1.00 0.00 H new ATOM 349 N TYR A 22 -2.280 -1.170 -1.107 1.00 0.00 N ATOM 350 CA TYR A 22 -1.349 -0.047 -1.365 1.00 0.00 C ATOM 351 C TYR A 22 -0.371 0.163 -0.223 1.00 0.00 C ATOM 352 O TYR A 22 -0.400 -0.507 0.789 1.00 0.00 O ATOM 353 CB TYR A 22 -2.126 1.246 -1.539 1.00 0.00 C ATOM 354 CG TYR A 22 -2.647 1.631 -0.149 1.00 0.00 C ATOM 355 CD1 TYR A 22 -3.804 1.071 0.334 1.00 0.00 C ATOM 356 CD2 TYR A 22 -1.963 2.530 0.640 1.00 0.00 C ATOM 357 CE1 TYR A 22 -4.276 1.396 1.589 1.00 0.00 C ATOM 358 CE2 TYR A 22 -2.432 2.858 1.895 1.00 0.00 C ATOM 359 CZ TYR A 22 -3.591 2.293 2.378 1.00 0.00 C ATOM 360 OH TYR A 22 -4.052 2.621 3.636 1.00 0.00 O ATOM 0 H TYR A 22 -2.406 -1.434 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.797 -0.305 -2.269 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.488 2.031 -1.945 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.951 1.112 -2.239 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.351 0.368 -0.276 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.053 2.981 0.273 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.187 0.945 1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.886 3.564 2.504 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.442 3.267 4.050 1.00 0.00 H new ATOM 370 N LYS A 23 0.470 1.127 -0.469 1.00 0.00 N ATOM 371 CA LYS A 23 1.511 1.520 0.508 1.00 0.00 C ATOM 372 C LYS A 23 1.901 2.953 0.147 1.00 0.00 C ATOM 373 O LYS A 23 2.639 3.177 -0.792 1.00 0.00 O ATOM 374 CB LYS A 23 2.693 0.555 0.379 1.00 0.00 C ATOM 375 CG LYS A 23 3.780 0.965 1.377 1.00 0.00 C ATOM 376 CD LYS A 23 4.694 -0.241 1.649 1.00 0.00 C ATOM 377 CE LYS A 23 5.323 -0.748 0.349 1.00 0.00 C ATOM 378 NZ LYS A 23 6.191 -1.921 0.646 1.00 0.00 N ATOM 0 H LYS A 23 0.476 1.671 -1.332 1.00 0.00 H new ATOM 0 HA LYS A 23 1.169 1.476 1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.368 -0.467 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.087 0.576 -0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.362 1.796 0.978 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.327 1.310 2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.478 0.042 2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.120 -1.041 2.117 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.544 -1.028 -0.360 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.909 0.044 -0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.168 -1.712 0.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.167 -2.121 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.845 -2.750 0.122 1.00 0.00 H new ATOM 392 N MET A 24 1.398 3.898 0.897 1.00 0.00 N ATOM 393 CA MET A 24 1.743 5.311 0.583 1.00 0.00 C ATOM 394 C MET A 24 3.060 5.706 1.220 1.00 0.00 C ATOM 395 O MET A 24 3.181 5.826 2.427 1.00 0.00 O ATOM 396 CB MET A 24 0.660 6.270 1.104 1.00 0.00 C ATOM 397 CG MET A 24 -0.707 5.873 0.541 1.00 0.00 C ATOM 398 SD MET A 24 -2.071 7.050 0.728 1.00 0.00 S ATOM 399 CE MET A 24 -3.088 6.141 1.916 1.00 0.00 C ATOM 0 H MET A 24 0.778 3.757 1.694 1.00 0.00 H new ATOM 0 HA MET A 24 1.818 5.384 -0.502 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.635 6.245 2.193 1.00 0.00 H new ATOM 0 HB3 MET A 24 0.899 7.293 0.814 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.585 5.668 -0.523 1.00 0.00 H new ATOM 0 HG3 MET A 24 -1.005 4.937 1.014 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.744 6.836 2.440 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.691 5.402 1.388 1.00 0.00 H new ATOM 0 HE3 MET A 24 -2.443 5.637 2.636 1.00 0.00 H new ATOM 409 N THR A 25 3.994 5.884 0.319 1.00 0.00 N ATOM 410 CA THR A 25 5.377 6.278 0.686 1.00 0.00 C ATOM 411 C THR A 25 5.523 7.773 0.520 1.00 0.00 C ATOM 412 O THR A 25 4.954 8.368 -0.373 1.00 0.00 O ATOM 413 CB THR A 25 6.387 5.609 -0.218 1.00 0.00 C ATOM 414 OG1 THR A 25 6.083 6.121 -1.508 1.00 0.00 O ATOM 415 CG2 THR A 25 6.123 4.111 -0.348 1.00 0.00 C ATOM 0 H THR A 25 3.844 5.767 -0.683 1.00 0.00 H new ATOM 0 HA THR A 25 5.557 5.974 1.717 1.00 0.00 H new ATOM 0 HB THR A 25 7.395 5.779 0.160 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.699 5.736 -2.166 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.870 3.666 -1.006 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.181 3.645 0.635 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.129 3.952 -0.767 1.00 0.00 H new ATOM 423 N MET A 26 6.304 8.323 1.399 1.00 0.00 N ATOM 424 CA MET A 26 6.543 9.784 1.367 1.00 0.00 C ATOM 425 C MET A 26 7.872 10.131 0.722 1.00 0.00 C ATOM 426 O MET A 26 8.917 9.630 1.105 1.00 0.00 O ATOM 427 CB MET A 26 6.517 10.325 2.788 1.00 0.00 C ATOM 428 CG MET A 26 5.131 10.082 3.378 1.00 0.00 C ATOM 429 SD MET A 26 4.820 10.734 5.037 1.00 0.00 S ATOM 430 CE MET A 26 4.255 12.377 4.529 1.00 0.00 C ATOM 0 H MET A 26 6.789 7.820 2.142 1.00 0.00 H new ATOM 0 HA MET A 26 5.755 10.239 0.767 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.277 9.832 3.394 1.00 0.00 H new ATOM 0 HB3 MET A 26 6.748 11.390 2.791 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.394 10.513 2.701 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.955 9.007 3.398 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.309 13.059 5.378 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.891 12.748 3.725 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.225 12.315 4.178 1.00 0.00 H new ATOM 440 N ARG A 27 7.727 10.989 -0.254 1.00 0.00 N ATOM 441 CA ARG A 27 8.862 11.498 -1.040 1.00 0.00 C ATOM 442 C ARG A 27 9.376 12.751 -0.347 1.00 0.00 C ATOM 443 O ARG A 27 10.499 13.163 -0.555 1.00 0.00 O ATOM 444 CB ARG A 27 8.391 11.818 -2.455 1.00 0.00 C ATOM 445 CG ARG A 27 7.986 10.491 -3.099 1.00 0.00 C ATOM 446 CD ARG A 27 7.826 10.688 -4.603 1.00 0.00 C ATOM 447 NE ARG A 27 7.552 9.349 -5.199 1.00 0.00 N ATOM 448 CZ ARG A 27 7.629 9.171 -6.491 1.00 0.00 C ATOM 449 NH1 ARG A 27 7.948 10.173 -7.265 1.00 0.00 N ATOM 450 NH2 ARG A 27 7.381 7.984 -6.969 1.00 0.00 N ATOM 0 H ARG A 27 6.824 11.366 -0.541 1.00 0.00 H new ATOM 0 HA ARG A 27 9.660 10.759 -1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.549 12.510 -2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 27 9.185 12.298 -3.027 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.741 9.731 -2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.052 10.134 -2.666 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.009 11.378 -4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.729 11.122 -5.032 1.00 0.00 H new ATOM 0 HE ARG A 27 7.303 8.567 -4.594 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.136 11.090 -6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.009 10.038 -8.274 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.134 7.222 -6.338 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.434 7.818 -7.974 1.00 0.00 H new ATOM 464 N ALA A 28 8.523 13.329 0.462 1.00 0.00 N ATOM 465 CA ALA A 28 8.927 14.549 1.199 1.00 0.00 C ATOM 466 C ALA A 28 10.029 14.017 2.104 1.00 0.00 C ATOM 467 O ALA A 28 11.070 14.612 2.298 1.00 0.00 O ATOM 468 CB ALA A 28 7.757 15.066 2.026 1.00 0.00 C ATOM 0 H ALA A 28 7.572 13.006 0.638 1.00 0.00 H new ATOM 0 HA ALA A 28 9.242 15.377 0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.061 15.963 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.922 15.304 1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.449 14.301 2.739 1.00 0.00 H new ATOM 515 N VAL A 32 9.883 6.872 2.603 1.00 0.00 N ATOM 516 CA VAL A 32 8.885 6.542 3.673 1.00 0.00 C ATOM 517 C VAL A 32 7.393 6.144 3.764 1.00 0.00 C ATOM 518 O VAL A 32 6.506 6.959 3.918 1.00 0.00 O ATOM 519 CB VAL A 32 9.074 7.656 4.728 1.00 0.00 C ATOM 520 CG1 VAL A 32 8.541 7.203 6.090 1.00 0.00 C ATOM 521 CG2 VAL A 32 10.558 7.965 4.860 1.00 0.00 C ATOM 0 HA VAL A 32 9.158 5.488 3.630 1.00 0.00 H new ATOM 0 HB VAL A 32 8.524 8.541 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.683 8.000 6.820 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.479 6.972 6.007 1.00 0.00 H new ATOM 0 HG13 VAL A 32 9.081 6.314 6.415 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.702 8.750 5.602 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.090 7.067 5.174 1.00 0.00 H new ATOM 0 HG23 VAL A 32 10.947 8.300 3.898 1.00 0.00 H new ATOM 531 N PRO A 33 7.197 4.872 3.648 1.00 0.00 N ATOM 532 CA PRO A 33 5.900 4.157 3.694 1.00 0.00 C ATOM 533 C PRO A 33 5.210 4.318 5.042 1.00 0.00 C ATOM 534 O PRO A 33 5.433 3.555 5.960 1.00 0.00 O ATOM 535 CB PRO A 33 6.277 2.711 3.344 1.00 0.00 C ATOM 536 CG PRO A 33 7.773 2.614 3.731 1.00 0.00 C ATOM 537 CD PRO A 33 8.344 4.017 3.436 1.00 0.00 C ATOM 0 HA PRO A 33 5.158 4.550 2.999 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.673 1.994 3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.124 2.503 2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.894 2.350 4.781 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.284 1.848 3.148 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.167 4.269 4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.725 4.094 2.418 1.00 0.00 H new ATOM 545 N VAL A 34 4.382 5.324 5.117 1.00 0.00 N ATOM 546 CA VAL A 34 3.653 5.574 6.388 1.00 0.00 C ATOM 547 C VAL A 34 2.318 4.851 6.358 1.00 0.00 C ATOM 548 O VAL A 34 1.903 4.292 7.354 1.00 0.00 O ATOM 549 CB VAL A 34 3.413 7.081 6.565 1.00 0.00 C ATOM 550 CG1 VAL A 34 2.607 7.327 7.847 1.00 0.00 C ATOM 551 CG2 VAL A 34 4.758 7.786 6.724 1.00 0.00 C ATOM 0 H VAL A 34 4.181 5.977 4.360 1.00 0.00 H new ATOM 0 HA VAL A 34 4.251 5.205 7.221 1.00 0.00 H new ATOM 0 HB VAL A 34 2.874 7.459 5.696 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.438 8.397 7.971 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.648 6.814 7.778 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.162 6.946 8.704 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.595 8.856 6.850 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.274 7.392 7.599 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.366 7.614 5.836 1.00 0.00 H new ATOM 561 N LYS A 35 1.678 4.873 5.218 1.00 0.00 N ATOM 562 CA LYS A 35 0.356 4.179 5.141 1.00 0.00 C ATOM 563 C LYS A 35 0.444 2.949 4.255 1.00 0.00 C ATOM 564 O LYS A 35 1.313 2.854 3.414 1.00 0.00 O ATOM 565 CB LYS A 35 -0.695 5.122 4.564 1.00 0.00 C ATOM 566 CG LYS A 35 -0.714 6.457 5.325 1.00 0.00 C ATOM 567 CD LYS A 35 -1.095 6.222 6.791 1.00 0.00 C ATOM 568 CE LYS A 35 -1.192 7.581 7.486 1.00 0.00 C ATOM 569 NZ LYS A 35 -1.512 7.388 8.929 1.00 0.00 N ATOM 0 H LYS A 35 1.999 5.325 4.362 1.00 0.00 H new ATOM 0 HA LYS A 35 0.075 3.877 6.150 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.486 5.303 3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.678 4.654 4.619 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.266 6.931 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.426 7.139 4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.046 5.694 6.856 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.349 5.597 7.282 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.251 8.121 7.382 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.962 8.188 7.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.577 8.314 9.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.420 6.890 9.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.762 6.825 9.379 1.00 0.00 H new ATOM 583 N ARG A 36 -0.470 2.045 4.488 1.00 0.00 N ATOM 584 CA ARG A 36 -0.518 0.779 3.702 1.00 0.00 C ATOM 585 C ARG A 36 -1.751 -0.041 4.109 1.00 0.00 C ATOM 586 O ARG A 36 -2.049 -0.174 5.279 1.00 0.00 O ATOM 587 CB ARG A 36 0.776 -0.035 3.961 1.00 0.00 C ATOM 588 CG ARG A 36 0.903 -0.542 5.414 1.00 0.00 C ATOM 589 CD ARG A 36 0.782 0.578 6.470 1.00 0.00 C ATOM 590 NE ARG A 36 1.160 0.029 7.804 1.00 0.00 N ATOM 591 CZ ARG A 36 0.397 -0.828 8.430 1.00 0.00 C ATOM 592 NH1 ARG A 36 -0.726 -1.224 7.895 1.00 0.00 N ATOM 593 NH2 ARG A 36 0.793 -1.265 9.593 1.00 0.00 N ATOM 0 H ARG A 36 -1.195 2.132 5.200 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.589 1.011 2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.801 -0.888 3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.640 0.586 3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.131 -1.289 5.598 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.865 -1.041 5.534 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.431 1.414 6.209 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.238 0.963 6.496 1.00 0.00 H new ATOM 0 HE ARG A 36 2.033 0.329 8.238 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.012 -0.864 6.984 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.318 -1.893 8.388 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.675 -0.937 9.988 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.221 -1.934 10.108 1.00 0.00 H new ATOM 607 N GLY A 37 -2.456 -0.575 3.150 1.00 0.00 N ATOM 608 CA GLY A 37 -3.660 -1.379 3.517 1.00 0.00 C ATOM 609 C GLY A 37 -4.350 -1.944 2.276 1.00 0.00 C ATOM 610 O GLY A 37 -3.948 -1.665 1.166 1.00 0.00 O ATOM 0 H GLY A 37 -2.260 -0.494 2.152 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.367 -2.196 4.176 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.360 -0.756 4.073 1.00 0.00 H new ATOM 614 N CYS A 38 -5.371 -2.733 2.483 1.00 0.00 N ATOM 615 CA CYS A 38 -6.082 -3.307 1.306 1.00 0.00 C ATOM 616 C CYS A 38 -7.215 -2.392 0.852 1.00 0.00 C ATOM 617 O CYS A 38 -8.103 -2.059 1.610 1.00 0.00 O ATOM 618 CB CYS A 38 -6.673 -4.662 1.650 1.00 0.00 C ATOM 619 SG CYS A 38 -5.539 -6.042 1.930 1.00 0.00 S ATOM 0 H CYS A 38 -5.737 -3.000 3.397 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.351 -3.410 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.280 -4.542 2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.349 -4.945 0.843 1.00 0.00 H new ATOM 624 N ILE A 39 -7.130 -2.018 -0.393 1.00 0.00 N ATOM 625 CA ILE A 39 -8.147 -1.126 -1.008 1.00 0.00 C ATOM 626 C ILE A 39 -8.724 -1.777 -2.275 1.00 0.00 C ATOM 627 O ILE A 39 -8.678 -2.972 -2.491 1.00 0.00 O ATOM 628 CB ILE A 39 -7.471 0.208 -1.362 1.00 0.00 C ATOM 629 CG1 ILE A 39 -6.294 -0.133 -2.265 1.00 0.00 C ATOM 630 CG2 ILE A 39 -7.022 0.856 -0.104 1.00 0.00 C ATOM 631 CD1 ILE A 39 -5.688 1.134 -2.860 1.00 0.00 C ATOM 0 H ILE A 39 -6.380 -2.301 -1.024 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.965 -0.956 -0.308 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.141 0.899 -1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.537 -0.672 -1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.623 -0.796 -3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.539 1.805 -0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.883 1.035 0.541 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.314 0.205 0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.848 0.869 -3.502 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.443 1.657 -3.447 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.339 1.783 -2.056 1.00 0.00 H new ATOM 643 N ASP A 40 -9.230 -0.885 -3.073 1.00 0.00 N ATOM 644 CA ASP A 40 -9.867 -1.176 -4.371 1.00 0.00 C ATOM 645 C ASP A 40 -8.926 -0.416 -5.292 1.00 0.00 C ATOM 646 O ASP A 40 -8.230 -1.000 -6.093 1.00 0.00 O ATOM 647 CB ASP A 40 -11.274 -0.599 -4.363 1.00 0.00 C ATOM 648 CG ASP A 40 -12.032 -1.281 -3.222 1.00 0.00 C ATOM 649 OD1 ASP A 40 -12.558 -2.349 -3.486 1.00 0.00 O ATOM 650 OD2 ASP A 40 -12.037 -0.694 -2.153 1.00 0.00 O ATOM 0 H ASP A 40 -9.222 0.110 -2.851 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.989 -2.224 -4.643 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -11.247 0.481 -4.217 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -11.770 -0.779 -5.317 1.00 0.00 H new ATOM 655 N VAL A 41 -8.924 0.885 -5.158 1.00 0.00 N ATOM 656 CA VAL A 41 -8.004 1.677 -6.032 1.00 0.00 C ATOM 657 C VAL A 41 -7.458 2.912 -5.311 1.00 0.00 C ATOM 658 O VAL A 41 -8.094 3.524 -4.476 1.00 0.00 O ATOM 659 CB VAL A 41 -8.708 2.149 -7.310 1.00 0.00 C ATOM 660 CG1 VAL A 41 -7.592 2.668 -8.243 1.00 0.00 C ATOM 661 CG2 VAL A 41 -9.421 0.988 -8.001 1.00 0.00 C ATOM 0 H VAL A 41 -9.497 1.420 -4.506 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.183 1.007 -6.286 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.452 2.911 -7.078 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.032 3.020 -9.176 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.065 3.489 -7.758 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.890 1.861 -8.455 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.912 1.349 -8.905 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.694 0.220 -8.265 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.166 0.566 -7.327 1.00 0.00 H new ATOM 671 N CYS A 42 -6.253 3.206 -5.705 1.00 0.00 N ATOM 672 CA CYS A 42 -5.454 4.349 -5.182 1.00 0.00 C ATOM 673 C CYS A 42 -6.135 5.730 -5.193 1.00 0.00 C ATOM 674 O CYS A 42 -6.630 6.152 -6.219 1.00 0.00 O ATOM 675 CB CYS A 42 -4.194 4.423 -6.007 1.00 0.00 C ATOM 676 SG CYS A 42 -2.648 4.445 -5.083 1.00 0.00 S ATOM 0 H CYS A 42 -5.760 2.664 -6.414 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.287 4.141 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.177 3.570 -6.686 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.239 5.321 -6.624 1.00 0.00 H new ATOM 681 N PRO A 43 -6.153 6.404 -4.067 1.00 0.00 N ATOM 682 CA PRO A 43 -6.771 7.748 -3.959 1.00 0.00 C ATOM 683 C PRO A 43 -5.852 8.809 -4.610 1.00 0.00 C ATOM 684 O PRO A 43 -4.939 8.473 -5.339 1.00 0.00 O ATOM 685 CB PRO A 43 -6.982 7.917 -2.458 1.00 0.00 C ATOM 686 CG PRO A 43 -5.786 7.161 -1.848 1.00 0.00 C ATOM 687 CD PRO A 43 -5.592 5.937 -2.769 1.00 0.00 C ATOM 0 HA PRO A 43 -7.715 7.867 -4.490 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.985 8.968 -2.167 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.933 7.494 -2.135 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.893 7.785 -1.824 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.990 6.857 -0.821 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.541 5.662 -2.859 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.120 5.061 -2.393 1.00 0.00 H new ATOM 695 N LYS A 44 -6.111 10.059 -4.334 1.00 0.00 N ATOM 696 CA LYS A 44 -5.279 11.156 -4.924 1.00 0.00 C ATOM 697 C LYS A 44 -3.819 11.226 -4.447 1.00 0.00 C ATOM 698 O LYS A 44 -3.524 11.780 -3.406 1.00 0.00 O ATOM 699 CB LYS A 44 -5.989 12.487 -4.622 1.00 0.00 C ATOM 700 CG LYS A 44 -5.179 13.698 -5.136 1.00 0.00 C ATOM 701 CD LYS A 44 -4.947 13.586 -6.649 1.00 0.00 C ATOM 702 CE LYS A 44 -4.243 14.859 -7.132 1.00 0.00 C ATOM 703 NZ LYS A 44 -2.920 15.003 -6.461 1.00 0.00 N ATOM 0 H LYS A 44 -6.865 10.372 -3.723 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.199 10.945 -5.990 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.976 12.486 -5.086 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.142 12.582 -3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -5.712 14.622 -4.911 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.221 13.749 -4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.340 12.709 -6.875 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.897 13.459 -7.169 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.108 14.821 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.863 15.729 -6.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.336 15.684 -6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.059 15.344 -5.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.440 14.081 -6.439 1.00 0.00 H new ATOM 717 N SER A 45 -2.938 10.662 -5.230 1.00 0.00 N ATOM 718 CA SER A 45 -1.490 10.677 -4.861 1.00 0.00 C ATOM 719 C SER A 45 -0.951 12.103 -5.011 1.00 0.00 C ATOM 720 O SER A 45 -1.025 12.685 -6.073 1.00 0.00 O ATOM 721 CB SER A 45 -0.741 9.730 -5.789 1.00 0.00 C ATOM 722 OG SER A 45 -1.327 8.468 -5.510 1.00 0.00 O ATOM 0 H SER A 45 -3.157 10.192 -6.108 1.00 0.00 H new ATOM 0 HA SER A 45 -1.355 10.354 -3.829 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.866 10.009 -6.835 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.330 9.730 -5.585 1.00 0.00 H new ATOM 0 HG SER A 45 -1.536 8.408 -4.554 1.00 0.00 H new ATOM 728 N SER A 46 -0.419 12.627 -3.940 1.00 0.00 N ATOM 729 CA SER A 46 0.129 14.015 -3.984 1.00 0.00 C ATOM 730 C SER A 46 1.575 14.067 -4.481 1.00 0.00 C ATOM 731 O SER A 46 2.267 13.073 -4.527 1.00 0.00 O ATOM 732 CB SER A 46 0.046 14.603 -2.584 1.00 0.00 C ATOM 733 OG SER A 46 0.755 13.657 -1.800 1.00 0.00 O ATOM 0 H SER A 46 -0.340 12.156 -3.039 1.00 0.00 H new ATOM 0 HA SER A 46 -0.465 14.592 -4.693 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.502 15.592 -2.534 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.986 14.710 -2.252 1.00 0.00 H new ATOM 0 HG SER A 46 0.186 13.351 -1.063 1.00 0.00 H new ATOM 739 N LEU A 47 2.010 15.239 -4.846 1.00 0.00 N ATOM 740 CA LEU A 47 3.408 15.369 -5.340 1.00 0.00 C ATOM 741 C LEU A 47 4.396 14.911 -4.266 1.00 0.00 C ATOM 742 O LEU A 47 5.324 14.176 -4.535 1.00 0.00 O ATOM 743 CB LEU A 47 3.659 16.837 -5.702 1.00 0.00 C ATOM 744 CG LEU A 47 5.121 17.057 -6.138 1.00 0.00 C ATOM 745 CD1 LEU A 47 5.429 16.258 -7.412 1.00 0.00 C ATOM 746 CD2 LEU A 47 5.316 18.544 -6.436 1.00 0.00 C ATOM 0 H LEU A 47 1.467 16.102 -4.825 1.00 0.00 H new ATOM 0 HA LEU A 47 3.551 14.740 -6.219 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.987 17.137 -6.506 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.432 17.470 -4.844 1.00 0.00 H new ATOM 0 HG LEU A 47 5.787 16.725 -5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.465 16.426 -7.705 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.273 15.196 -7.222 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.768 16.584 -8.215 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.346 18.721 -6.747 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.639 18.847 -7.235 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.103 19.126 -5.539 1.00 0.00 H new ATOM 758 N LEU A 48 4.156 15.365 -3.069 1.00 0.00 N ATOM 759 CA LEU A 48 5.054 14.988 -1.943 1.00 0.00 C ATOM 760 C LEU A 48 4.814 13.562 -1.446 1.00 0.00 C ATOM 761 O LEU A 48 5.647 13.022 -0.746 1.00 0.00 O ATOM 762 CB LEU A 48 4.844 15.964 -0.776 1.00 0.00 C ATOM 763 CG LEU A 48 5.468 17.372 -1.009 1.00 0.00 C ATOM 764 CD1 LEU A 48 6.996 17.271 -1.145 1.00 0.00 C ATOM 765 CD2 LEU A 48 4.913 18.045 -2.272 1.00 0.00 C ATOM 0 H LEU A 48 3.380 15.979 -2.822 1.00 0.00 H new ATOM 0 HA LEU A 48 6.076 15.038 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.775 16.077 -0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.274 15.532 0.128 1.00 0.00 H new ATOM 0 HG LEU A 48 5.204 17.977 -0.142 1.00 0.00 H new ATOM 0 HD11 LEU A 48 7.413 18.265 -1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 48 7.415 16.846 -0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.244 16.631 -1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.375 19.024 -2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.135 17.426 -3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.834 18.163 -2.177 1.00 0.00 H new ATOM 777 N ILE A 49 3.699 12.978 -1.803 1.00 0.00 N ATOM 778 CA ILE A 49 3.440 11.584 -1.335 1.00 0.00 C ATOM 779 C ILE A 49 2.776 10.800 -2.449 1.00 0.00 C ATOM 780 O ILE A 49 1.743 11.172 -2.969 1.00 0.00 O ATOM 781 CB ILE A 49 2.476 11.494 -0.146 1.00 0.00 C ATOM 782 CG1 ILE A 49 2.896 12.403 1.020 1.00 0.00 C ATOM 783 CG2 ILE A 49 2.592 10.050 0.338 1.00 0.00 C ATOM 784 CD1 ILE A 49 2.313 13.806 0.829 1.00 0.00 C ATOM 0 H ILE A 49 2.972 13.394 -2.385 1.00 0.00 H new ATOM 0 HA ILE A 49 4.413 11.194 -1.037 1.00 0.00 H new ATOM 0 HB ILE A 49 1.475 11.796 -0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.549 11.982 1.963 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.983 12.457 1.076 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.931 9.898 1.192 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.307 9.372 -0.467 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.621 9.847 0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.616 14.442 1.660 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.682 14.229 -0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.225 13.747 0.796 1.00 0.00 H new ATOM 796 N LYS A 50 3.403 9.704 -2.758 1.00 0.00 N ATOM 797 CA LYS A 50 2.882 8.831 -3.840 1.00 0.00 C ATOM 798 C LYS A 50 2.379 7.538 -3.243 1.00 0.00 C ATOM 799 O LYS A 50 3.020 6.914 -2.422 1.00 0.00 O ATOM 800 CB LYS A 50 4.002 8.561 -4.842 1.00 0.00 C ATOM 801 CG LYS A 50 4.442 9.891 -5.493 1.00 0.00 C ATOM 802 CD LYS A 50 3.281 10.618 -6.200 1.00 0.00 C ATOM 803 CE LYS A 50 2.683 9.735 -7.298 1.00 0.00 C ATOM 804 NZ LYS A 50 1.618 10.493 -8.012 1.00 0.00 N ATOM 0 H LYS A 50 4.256 9.374 -2.307 1.00 0.00 H new ATOM 0 HA LYS A 50 2.055 9.321 -4.355 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.848 8.092 -4.340 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.660 7.865 -5.608 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.862 10.544 -4.728 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.235 9.693 -6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.511 10.877 -5.474 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.639 11.553 -6.632 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.460 9.429 -7.999 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.269 8.825 -6.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.011 9.830 -8.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.044 11.018 -7.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.055 11.161 -8.679 1.00 0.00 H new ATOM 818 N TYR A 51 1.214 7.187 -3.704 1.00 0.00 N ATOM 819 CA TYR A 51 0.568 5.946 -3.219 1.00 0.00 C ATOM 820 C TYR A 51 0.929 4.784 -4.142 1.00 0.00 C ATOM 821 O TYR A 51 0.630 4.801 -5.320 1.00 0.00 O ATOM 822 CB TYR A 51 -0.931 6.201 -3.198 1.00 0.00 C ATOM 823 CG TYR A 51 -1.271 7.523 -2.479 1.00 0.00 C ATOM 824 CD1 TYR A 51 -0.393 8.193 -1.637 1.00 0.00 C ATOM 825 CD2 TYR A 51 -2.516 8.068 -2.692 1.00 0.00 C ATOM 826 CE1 TYR A 51 -0.762 9.376 -1.031 1.00 0.00 C ATOM 827 CE2 TYR A 51 -2.883 9.250 -2.085 1.00 0.00 C ATOM 828 CZ TYR A 51 -2.011 9.913 -1.251 1.00 0.00 C ATOM 829 OH TYR A 51 -2.381 11.097 -0.651 1.00 0.00 O ATOM 0 H TYR A 51 0.681 7.710 -4.399 1.00 0.00 H new ATOM 0 HA TYR A 51 0.909 5.679 -2.219 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.310 6.234 -4.220 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.435 5.374 -2.698 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.590 7.783 -1.455 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.215 7.563 -3.343 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.067 9.885 -0.380 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.865 9.661 -2.266 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.854 11.659 -1.300 1.00 0.00 H new ATOM 839 N MET A 52 1.566 3.799 -3.571 1.00 0.00 N ATOM 840 CA MET A 52 1.974 2.609 -4.371 1.00 0.00 C ATOM 841 C MET A 52 0.860 1.566 -4.315 1.00 0.00 C ATOM 842 O MET A 52 0.836 0.740 -3.427 1.00 0.00 O ATOM 843 CB MET A 52 3.267 2.045 -3.776 1.00 0.00 C ATOM 844 CG MET A 52 3.767 0.875 -4.632 1.00 0.00 C ATOM 845 SD MET A 52 5.282 0.052 -4.082 1.00 0.00 S ATOM 846 CE MET A 52 6.459 1.148 -4.914 1.00 0.00 C ATOM 0 H MET A 52 1.822 3.766 -2.584 1.00 0.00 H new ATOM 0 HA MET A 52 2.146 2.883 -5.412 1.00 0.00 H new ATOM 0 HB2 MET A 52 4.027 2.825 -3.730 1.00 0.00 H new ATOM 0 HB3 MET A 52 3.092 1.710 -2.754 1.00 0.00 H new ATOM 0 HG2 MET A 52 2.974 0.129 -4.684 1.00 0.00 H new ATOM 0 HG3 MET A 52 3.928 1.240 -5.646 1.00 0.00 H new ATOM 0 HE1 MET A 52 7.476 0.816 -4.705 1.00 0.00 H new ATOM 0 HE2 MET A 52 6.283 1.122 -5.989 1.00 0.00 H new ATOM 0 HE3 MET A 52 6.328 2.167 -4.549 1.00 0.00 H new ATOM 856 N CYS A 53 -0.026 1.645 -5.273 1.00 0.00 N ATOM 857 CA CYS A 53 -1.172 0.689 -5.340 1.00 0.00 C ATOM 858 C CYS A 53 -0.986 -0.358 -6.436 1.00 0.00 C ATOM 859 O CYS A 53 -0.297 -0.132 -7.411 1.00 0.00 O ATOM 860 CB CYS A 53 -2.441 1.507 -5.586 1.00 0.00 C ATOM 861 SG CYS A 53 -2.871 2.630 -4.237 1.00 0.00 S ATOM 0 H CYS A 53 -0.004 2.339 -6.020 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.239 0.138 -4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -2.315 2.087 -6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.273 0.824 -5.754 1.00 0.00 H new ATOM 866 N CYS A 54 -1.612 -1.487 -6.239 1.00 0.00 N ATOM 867 CA CYS A 54 -1.503 -2.581 -7.246 1.00 0.00 C ATOM 868 C CYS A 54 -2.638 -3.565 -6.990 1.00 0.00 C ATOM 869 O CYS A 54 -3.491 -3.333 -6.158 1.00 0.00 O ATOM 870 CB CYS A 54 -0.222 -3.379 -7.101 1.00 0.00 C ATOM 871 SG CYS A 54 -0.327 -4.760 -5.936 1.00 0.00 S ATOM 0 H CYS A 54 -2.192 -1.698 -5.427 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.531 -2.120 -8.233 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.063 -3.766 -8.079 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.575 -2.708 -6.779 1.00 0.00 H new ATOM 876 N ASN A 55 -2.598 -4.643 -7.723 1.00 0.00 N ATOM 877 CA ASN A 55 -3.637 -5.695 -7.581 1.00 0.00 C ATOM 878 C ASN A 55 -2.957 -6.964 -7.071 1.00 0.00 C ATOM 879 O ASN A 55 -3.605 -7.856 -6.561 1.00 0.00 O ATOM 880 CB ASN A 55 -4.274 -5.970 -8.935 1.00 0.00 C ATOM 881 CG ASN A 55 -3.223 -6.614 -9.842 1.00 0.00 C ATOM 882 OD1 ASN A 55 -3.330 -7.766 -10.210 1.00 0.00 O ATOM 883 ND2 ASN A 55 -2.193 -5.910 -10.223 1.00 0.00 N ATOM 0 H ASN A 55 -1.881 -4.840 -8.421 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.412 -5.371 -6.886 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.134 -6.631 -8.822 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.640 -5.043 -9.377 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.484 -6.328 -10.826 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.096 -4.942 -9.918 1.00 0.00 H new ATOM 890 N THR A 56 -1.658 -7.008 -7.223 1.00 0.00 N ATOM 891 CA THR A 56 -0.912 -8.205 -6.759 1.00 0.00 C ATOM 892 C THR A 56 -0.404 -8.262 -5.340 1.00 0.00 C ATOM 893 O THR A 56 0.137 -7.348 -4.740 1.00 0.00 O ATOM 894 CB THR A 56 0.266 -8.429 -7.664 1.00 0.00 C ATOM 895 OG1 THR A 56 0.635 -7.148 -8.152 1.00 0.00 O ATOM 896 CG2 THR A 56 -0.269 -9.225 -8.807 1.00 0.00 C ATOM 0 H THR A 56 -1.091 -6.273 -7.644 1.00 0.00 H new ATOM 0 HA THR A 56 -1.682 -8.976 -6.791 1.00 0.00 H new ATOM 0 HB THR A 56 1.108 -8.923 -7.180 1.00 0.00 H new ATOM 0 HG1 THR A 56 1.406 -7.236 -8.751 1.00 0.00 H new ATOM 0 HG21 THR A 56 0.534 -9.430 -9.515 1.00 0.00 H new ATOM 0 HG22 THR A 56 -0.675 -10.166 -8.436 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.057 -8.661 -9.306 1.00 0.00 H new ATOM 904 N ASP A 57 -0.622 -9.457 -4.882 1.00 0.00 N ATOM 905 CA ASP A 57 -0.233 -9.804 -3.498 1.00 0.00 C ATOM 906 C ASP A 57 1.218 -9.415 -3.308 1.00 0.00 C ATOM 907 O ASP A 57 1.987 -9.440 -4.248 1.00 0.00 O ATOM 908 CB ASP A 57 -0.364 -11.306 -3.254 1.00 0.00 C ATOM 909 CG ASP A 57 -1.407 -11.927 -4.178 1.00 0.00 C ATOM 910 OD1 ASP A 57 -1.037 -12.231 -5.299 1.00 0.00 O ATOM 911 OD2 ASP A 57 -2.517 -12.063 -3.699 1.00 0.00 O ATOM 0 H ASP A 57 -1.056 -10.212 -5.412 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.885 -9.277 -2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 57 0.600 -11.788 -3.414 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.642 -11.485 -2.215 1.00 0.00 H new ATOM 916 N LYS A 58 1.516 -9.075 -2.082 1.00 0.00 N ATOM 917 CA LYS A 58 2.887 -8.655 -1.653 1.00 0.00 C ATOM 918 C LYS A 58 3.460 -7.349 -2.159 1.00 0.00 C ATOM 919 O LYS A 58 4.330 -6.762 -1.548 1.00 0.00 O ATOM 920 CB LYS A 58 3.839 -9.706 -2.042 1.00 0.00 C ATOM 921 CG LYS A 58 3.326 -11.034 -1.473 1.00 0.00 C ATOM 922 CD LYS A 58 4.252 -12.160 -1.926 1.00 0.00 C ATOM 923 CE LYS A 58 3.719 -13.478 -1.363 1.00 0.00 C ATOM 924 NZ LYS A 58 4.601 -14.601 -1.787 1.00 0.00 N ATOM 0 H LYS A 58 0.833 -9.071 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 58 2.754 -8.495 -0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.924 -9.762 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.834 -9.483 -1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.292 -10.989 -0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.309 -11.222 -1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.294 -12.202 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.268 -11.980 -1.574 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.676 -13.428 -0.275 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.702 -13.650 -1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.234 -15.495 -1.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.621 -14.654 -2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.564 -14.440 -1.430 1.00 0.00 H new ATOM 938 N CYS A 59 2.944 -6.955 -3.270 1.00 0.00 N ATOM 939 CA CYS A 59 3.416 -5.678 -3.901 1.00 0.00 C ATOM 940 C CYS A 59 3.540 -4.509 -2.916 1.00 0.00 C ATOM 941 O CYS A 59 4.460 -3.722 -3.009 1.00 0.00 O ATOM 942 CB CYS A 59 2.470 -5.197 -4.987 1.00 0.00 C ATOM 943 SG CYS A 59 0.966 -4.349 -4.447 1.00 0.00 S ATOM 0 H CYS A 59 2.214 -7.450 -3.782 1.00 0.00 H new ATOM 0 HA CYS A 59 4.397 -5.939 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.022 -4.524 -5.643 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.177 -6.058 -5.587 1.00 0.00 H new ATOM 948 N ASN A 60 2.619 -4.421 -1.996 1.00 0.00 N ATOM 949 CA ASN A 60 2.678 -3.304 -1.012 1.00 0.00 C ATOM 950 C ASN A 60 3.500 -3.674 0.227 1.00 0.00 C ATOM 951 O ASN A 60 3.066 -3.337 1.316 1.00 0.00 O ATOM 952 CB ASN A 60 1.232 -2.936 -0.630 1.00 0.00 C ATOM 953 CG ASN A 60 0.501 -4.095 0.049 1.00 0.00 C ATOM 954 OD1 ASN A 60 0.760 -5.257 -0.188 1.00 0.00 O ATOM 955 ND2 ASN A 60 -0.432 -3.802 0.915 1.00 0.00 N ATOM 956 OXT ASN A 60 4.535 -4.281 0.009 1.00 0.00 O ATOM 0 H ASN A 60 1.837 -5.066 -1.883 1.00 0.00 H new ATOM 0 HA ASN A 60 3.181 -2.448 -1.463 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.242 -2.074 0.038 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.686 -2.639 -1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.940 -4.548 1.389 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.652 -2.827 1.117 1.00 0.00 H new