USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 444 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 ILE N :NH3+ 175:sc= -0.372 (180deg=-0.454) USER MOD Single : A 4 HIS : no HD1:sc= -2.73! K(o=-2.7!,f=-0.81) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 6 THR OG1 : rot -51:sc= 1.14 USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.85! USER MOD Single : A 21 ASN : amide:sc= -3.5 K(o=-3.5,f=-5.3!) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0445 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -75:sc= 0.323 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -111:sc= -0.568 (180deg=-1.65) USER MOD Single : A 44 CYS SG : rot -48:sc= -0.417 USER MOD Single : A 47 THR OG1 : rot -52:sc= 1.18 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0358) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -48:sc= 0.924 USER MOD Single : A 61 SER OG : rot 51:sc= 1.19 USER MOD Single : A 62 THR OG1 : rot 9:sc= 0.0929! USER MOD Single : A 64 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0206) USER MOD Single : A 66 ASN : amide:sc= -2.39 K(o=-2.4,f=-3.3!) USER MOD Single : A 68 HIS : no HD1:sc= -0.074 X(o=-0.074,f=-0.54) USER MOD Single : A 70 LYS NZ :NH3+ 151:sc= -0.0506 (180deg=-0.657) USER MOD Single : A 71 GLN : amide:sc= -0.871 K(o=-0.87,f=-4.2!) USER MOD Single : B 196 THR OG1 : rot 180:sc= 0 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.033 15.220 -5.979 1.00 0.00 N ATOM 2 CA ILE A 1 -4.287 13.998 -5.574 1.00 0.00 C ATOM 3 C ILE A 1 -4.909 13.364 -4.332 1.00 0.00 C ATOM 4 O ILE A 1 -4.747 13.865 -3.220 1.00 0.00 O ATOM 5 CB ILE A 1 -2.792 14.297 -5.291 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.543 15.805 -5.197 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.912 13.680 -6.369 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.116 16.161 -4.844 1.00 0.00 C ATOM 0 H1 ILE A 1 -4.542 15.679 -6.773 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.996 14.958 -6.272 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.083 15.878 -5.175 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.351 13.304 -6.412 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.533 13.850 -4.331 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.799 16.267 -6.150 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.211 16.229 -4.447 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.866 13.900 -6.155 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.060 12.600 -6.386 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.179 14.098 -7.340 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.013 17.245 -4.795 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.862 15.728 -3.877 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.444 15.767 -5.606 1.00 0.00 H new ATOM 22 N VAL A 2 -5.615 12.255 -4.532 1.00 0.00 N ATOM 23 CA VAL A 2 -6.257 11.542 -3.432 1.00 0.00 C ATOM 24 C VAL A 2 -5.830 10.074 -3.414 1.00 0.00 C ATOM 25 O VAL A 2 -5.807 9.412 -4.451 1.00 0.00 O ATOM 26 CB VAL A 2 -7.790 11.641 -3.524 1.00 0.00 C ATOM 27 CG1 VAL A 2 -8.440 10.949 -2.340 1.00 0.00 C ATOM 28 CG2 VAL A 2 -8.219 13.099 -3.598 1.00 0.00 C ATOM 0 H VAL A 2 -5.757 11.830 -5.448 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.936 12.014 -2.503 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.119 11.138 -4.433 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.524 11.029 -2.422 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.154 9.897 -2.331 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.110 11.423 -1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.306 13.156 -3.663 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.881 13.624 -2.704 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.778 13.564 -4.480 1.00 0.00 H new ATOM 38 N CYS A 3 -5.470 9.580 -2.232 1.00 0.00 N ATOM 39 CA CYS A 3 -5.011 8.198 -2.087 1.00 0.00 C ATOM 40 C CYS A 3 -6.151 7.237 -1.742 1.00 0.00 C ATOM 41 O CYS A 3 -6.165 6.650 -0.661 1.00 0.00 O ATOM 42 CB CYS A 3 -3.924 8.129 -1.013 1.00 0.00 C ATOM 43 SG CYS A 3 -2.626 9.396 -1.189 1.00 0.00 S ATOM 0 H CYS A 3 -5.486 10.113 -1.362 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.607 7.883 -3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.389 8.234 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.461 7.143 -1.042 1.00 0.00 H new ATOM 48 N HIS A 4 -7.091 7.081 -2.677 1.00 0.00 N ATOM 49 CA HIS A 4 -8.255 6.186 -2.512 1.00 0.00 C ATOM 50 C HIS A 4 -8.132 5.279 -1.285 1.00 0.00 C ATOM 51 O HIS A 4 -7.565 4.190 -1.364 1.00 0.00 O ATOM 52 CB HIS A 4 -8.448 5.308 -3.756 1.00 0.00 C ATOM 53 CG HIS A 4 -7.947 5.910 -5.036 1.00 0.00 C ATOM 54 ND1 HIS A 4 -7.121 5.235 -5.913 1.00 0.00 N ATOM 55 CD2 HIS A 4 -8.173 7.122 -5.596 1.00 0.00 C ATOM 56 CE1 HIS A 4 -6.863 6.007 -6.954 1.00 0.00 C ATOM 57 NE2 HIS A 4 -7.490 7.155 -6.786 1.00 0.00 N ATOM 0 H HIS A 4 -7.073 7.569 -3.573 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.119 6.836 -2.372 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.940 4.357 -3.595 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.510 5.087 -3.866 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.778 7.915 -5.183 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.244 5.743 -7.799 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.470 7.941 -7.436 1.00 0.00 H new ATOM 66 N THR A 5 -8.684 5.737 -0.165 1.00 0.00 N ATOM 67 CA THR A 5 -8.663 4.986 1.093 1.00 0.00 C ATOM 68 C THR A 5 -7.327 4.273 1.314 1.00 0.00 C ATOM 69 O THR A 5 -6.338 4.556 0.638 1.00 0.00 O ATOM 70 CB THR A 5 -9.815 3.978 1.121 1.00 0.00 C ATOM 71 OG1 THR A 5 -10.455 3.910 -0.141 1.00 0.00 O ATOM 72 CG2 THR A 5 -10.870 4.315 2.153 1.00 0.00 C ATOM 0 H THR A 5 -9.159 6.638 -0.101 1.00 0.00 H new ATOM 0 HA THR A 5 -8.787 5.701 1.906 1.00 0.00 H new ATOM 0 HB THR A 5 -9.360 3.022 1.382 1.00 0.00 H new ATOM 0 HG1 THR A 5 -11.187 3.259 -0.102 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.660 3.564 2.124 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.418 4.328 3.145 1.00 0.00 H new ATOM 0 HG23 THR A 5 -11.293 5.295 1.934 1.00 0.00 H new ATOM 80 N THR A 6 -7.307 3.346 2.267 1.00 0.00 N ATOM 81 CA THR A 6 -6.097 2.593 2.573 1.00 0.00 C ATOM 82 C THR A 6 -6.132 1.221 1.906 1.00 0.00 C ATOM 83 O THR A 6 -5.463 0.288 2.352 1.00 0.00 O ATOM 84 CB THR A 6 -5.939 2.434 4.086 1.00 0.00 C ATOM 85 OG1 THR A 6 -4.844 1.589 4.390 1.00 0.00 O ATOM 86 CG2 THR A 6 -7.166 1.856 4.758 1.00 0.00 C ATOM 0 H THR A 6 -8.114 3.099 2.840 1.00 0.00 H new ATOM 0 HA THR A 6 -5.243 3.147 2.183 1.00 0.00 H new ATOM 0 HB THR A 6 -5.777 3.442 4.467 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.918 0.759 3.874 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.987 1.770 5.830 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.019 2.512 4.584 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.377 0.870 4.345 1.00 0.00 H new ATOM 94 N ALA A 7 -6.923 1.108 0.834 1.00 0.00 N ATOM 95 CA ALA A 7 -7.068 -0.144 0.085 1.00 0.00 C ATOM 96 C ALA A 7 -8.155 -1.035 0.683 1.00 0.00 C ATOM 97 O ALA A 7 -8.814 -1.787 -0.036 1.00 0.00 O ATOM 98 CB ALA A 7 -5.744 -0.896 0.012 1.00 0.00 C ATOM 0 H ALA A 7 -7.479 1.879 0.462 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.371 0.120 -0.928 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.881 -1.820 -0.549 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.000 -0.275 -0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.403 -1.131 1.020 1.00 0.00 H new ATOM 104 N THR A 8 -8.340 -0.954 1.998 1.00 0.00 N ATOM 105 CA THR A 8 -9.346 -1.759 2.681 1.00 0.00 C ATOM 106 C THR A 8 -10.757 -1.341 2.272 1.00 0.00 C ATOM 107 O THR A 8 -11.685 -2.148 2.305 1.00 0.00 O ATOM 108 CB THR A 8 -9.185 -1.633 4.198 1.00 0.00 C ATOM 109 OG1 THR A 8 -7.897 -1.146 4.529 1.00 0.00 O ATOM 110 CG2 THR A 8 -9.382 -2.942 4.931 1.00 0.00 C ATOM 0 H THR A 8 -7.806 -0.338 2.611 1.00 0.00 H new ATOM 0 HA THR A 8 -9.199 -2.799 2.389 1.00 0.00 H new ATOM 0 HB THR A 8 -9.962 -0.937 4.513 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.816 -1.071 5.503 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.254 -2.782 6.002 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.386 -3.320 4.738 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.648 -3.668 4.582 1.00 0.00 H new ATOM 223 N PRO A 17 -2.038 14.643 0.314 1.00 0.00 N ATOM 224 CA PRO A 17 -1.274 15.788 -0.194 1.00 0.00 C ATOM 225 C PRO A 17 -2.058 17.097 -0.136 1.00 0.00 C ATOM 226 O PRO A 17 -2.889 17.370 -1.002 1.00 0.00 O ATOM 227 CB PRO A 17 -0.971 15.414 -1.655 1.00 0.00 C ATOM 228 CG PRO A 17 -1.840 14.239 -1.956 1.00 0.00 C ATOM 229 CD PRO A 17 -2.041 13.532 -0.649 1.00 0.00 C ATOM 0 HA PRO A 17 -0.383 15.965 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.189 16.245 -2.326 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.082 15.166 -1.786 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.793 14.556 -2.379 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.369 13.582 -2.687 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.979 12.978 -0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.244 12.817 -0.447 1.00 0.00 H new ATOM 237 N PRO A 18 -1.797 17.933 0.886 1.00 0.00 N ATOM 238 CA PRO A 18 -2.467 19.218 1.052 1.00 0.00 C ATOM 239 C PRO A 18 -1.823 20.298 0.190 1.00 0.00 C ATOM 240 O PRO A 18 -2.479 20.913 -0.653 1.00 0.00 O ATOM 241 CB PRO A 18 -2.277 19.541 2.546 1.00 0.00 C ATOM 242 CG PRO A 18 -1.461 18.420 3.119 1.00 0.00 C ATOM 243 CD PRO A 18 -0.826 17.708 1.958 1.00 0.00 C ATOM 0 HA PRO A 18 -3.513 19.179 0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.770 20.497 2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.239 19.620 3.052 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.701 18.804 3.800 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.089 17.739 3.694 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.153 18.121 1.714 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.683 16.647 2.161 1.00 0.00 H new ATOM 251 N GLY A 19 -0.529 20.513 0.402 1.00 0.00 N ATOM 252 CA GLY A 19 0.201 21.507 -0.360 1.00 0.00 C ATOM 253 C GLY A 19 1.420 20.918 -1.041 1.00 0.00 C ATOM 254 O GLY A 19 1.719 21.242 -2.190 1.00 0.00 O ATOM 0 H GLY A 19 0.030 20.012 1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.458 21.944 -1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.511 22.316 0.302 1.00 0.00 H new ATOM 258 N GLU A 20 2.122 20.047 -0.325 1.00 0.00 N ATOM 259 CA GLU A 20 3.317 19.400 -0.856 1.00 0.00 C ATOM 260 C GLU A 20 3.641 18.131 -0.072 1.00 0.00 C ATOM 261 O GLU A 20 4.641 18.068 0.644 1.00 0.00 O ATOM 262 CB GLU A 20 4.506 20.363 -0.811 1.00 0.00 C ATOM 263 CG GLU A 20 5.771 19.795 -1.432 1.00 0.00 C ATOM 264 CD GLU A 20 5.629 19.549 -2.921 1.00 0.00 C ATOM 265 OE1 GLU A 20 5.124 20.448 -3.626 1.00 0.00 O ATOM 266 OE2 GLU A 20 6.025 18.458 -3.383 1.00 0.00 O ATOM 0 H GLU A 20 1.884 19.772 0.628 1.00 0.00 H new ATOM 0 HA GLU A 20 3.123 19.124 -1.893 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.238 21.283 -1.330 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.708 20.630 0.226 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.598 20.484 -1.258 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.027 18.859 -0.935 1.00 0.00 H new ATOM 273 N ASN A 21 2.786 17.122 -0.209 1.00 0.00 N ATOM 274 CA ASN A 21 2.976 15.854 0.487 1.00 0.00 C ATOM 275 C ASN A 21 2.598 14.676 -0.407 1.00 0.00 C ATOM 276 O ASN A 21 1.482 14.161 -0.330 1.00 0.00 O ATOM 277 CB ASN A 21 2.134 15.820 1.765 1.00 0.00 C ATOM 278 CG ASN A 21 2.873 16.369 2.970 1.00 0.00 C ATOM 279 OD1 ASN A 21 3.239 15.625 3.880 1.00 0.00 O ATOM 280 ND2 ASN A 21 3.091 17.679 2.986 1.00 0.00 N ATOM 0 H ASN A 21 1.953 17.158 -0.797 1.00 0.00 H new ATOM 0 HA ASN A 21 4.031 15.768 0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.222 16.397 1.610 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.830 14.793 1.968 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.579 18.105 3.774 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.770 18.259 2.210 1.00 0.00 H new ATOM 287 N LEU A 22 3.531 14.249 -1.255 1.00 0.00 N ATOM 288 CA LEU A 22 3.291 13.131 -2.159 1.00 0.00 C ATOM 289 C LEU A 22 2.778 11.911 -1.400 1.00 0.00 C ATOM 290 O LEU A 22 3.085 11.726 -0.222 1.00 0.00 O ATOM 291 CB LEU A 22 4.579 12.772 -2.899 1.00 0.00 C ATOM 292 CG LEU A 22 5.278 13.945 -3.591 1.00 0.00 C ATOM 293 CD1 LEU A 22 6.511 13.467 -4.343 1.00 0.00 C ATOM 294 CD2 LEU A 22 4.316 14.656 -4.532 1.00 0.00 C ATOM 0 H LEU A 22 4.460 14.662 -1.334 1.00 0.00 H new ATOM 0 HA LEU A 22 2.530 13.435 -2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.274 12.322 -2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.351 12.013 -3.647 1.00 0.00 H new ATOM 0 HG LEU A 22 5.599 14.654 -2.828 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.993 14.316 -4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.207 13.005 -3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.217 12.737 -5.097 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.828 15.487 -5.016 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.964 13.956 -5.290 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.466 15.035 -3.965 1.00 0.00 H new ATOM 306 N CYS A 23 1.997 11.080 -2.083 1.00 0.00 N ATOM 307 CA CYS A 23 1.447 9.877 -1.469 1.00 0.00 C ATOM 308 C CYS A 23 2.502 8.773 -1.410 1.00 0.00 C ATOM 309 O CYS A 23 3.556 8.879 -2.036 1.00 0.00 O ATOM 310 CB CYS A 23 0.222 9.394 -2.252 1.00 0.00 C ATOM 311 SG CYS A 23 -0.905 8.324 -1.295 1.00 0.00 S ATOM 0 H CYS A 23 1.732 11.217 -3.058 1.00 0.00 H new ATOM 0 HA CYS A 23 1.142 10.119 -0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.334 10.262 -2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.560 8.850 -3.134 1.00 0.00 H new ATOM 316 N TYR A 24 2.215 7.712 -0.655 1.00 0.00 N ATOM 317 CA TYR A 24 3.134 6.592 -0.518 1.00 0.00 C ATOM 318 C TYR A 24 2.478 5.291 -0.971 1.00 0.00 C ATOM 319 O TYR A 24 1.342 5.291 -1.445 1.00 0.00 O ATOM 320 CB TYR A 24 3.590 6.470 0.936 1.00 0.00 C ATOM 321 CG TYR A 24 5.048 6.798 1.145 1.00 0.00 C ATOM 322 CD1 TYR A 24 5.684 7.756 0.365 1.00 0.00 C ATOM 323 CD2 TYR A 24 5.784 6.146 2.119 1.00 0.00 C ATOM 324 CE1 TYR A 24 7.021 8.054 0.556 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.121 6.436 2.317 1.00 0.00 C ATOM 326 CZ TYR A 24 7.734 7.391 1.532 1.00 0.00 C ATOM 327 OH TYR A 24 9.065 7.684 1.726 1.00 0.00 O ATOM 0 H TYR A 24 1.348 7.609 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 24 4.000 6.777 -1.154 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.985 7.134 1.554 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.402 5.454 1.282 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.127 8.275 -0.401 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.306 5.398 2.734 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.504 8.802 -0.056 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.682 5.919 3.081 1.00 0.00 H new ATOM 0 HH TYR A 24 9.420 7.130 2.452 1.00 0.00 H new ATOM 337 N ARG A 25 3.198 4.184 -0.820 1.00 0.00 N ATOM 338 CA ARG A 25 2.680 2.879 -1.213 1.00 0.00 C ATOM 339 C ARG A 25 3.659 1.764 -0.854 1.00 0.00 C ATOM 340 O ARG A 25 4.607 1.495 -1.593 1.00 0.00 O ATOM 341 CB ARG A 25 2.394 2.855 -2.717 1.00 0.00 C ATOM 342 CG ARG A 25 1.835 1.530 -3.212 1.00 0.00 C ATOM 343 CD ARG A 25 2.647 0.975 -4.372 1.00 0.00 C ATOM 344 NE ARG A 25 1.982 1.186 -5.655 1.00 0.00 N ATOM 345 CZ ARG A 25 2.584 1.051 -6.835 1.00 0.00 C ATOM 346 NH1 ARG A 25 3.863 0.699 -6.898 1.00 0.00 N ATOM 347 NH2 ARG A 25 1.907 1.267 -7.954 1.00 0.00 N ATOM 0 H ARG A 25 4.140 4.165 -0.429 1.00 0.00 H new ATOM 0 HA ARG A 25 1.753 2.708 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.687 3.649 -2.956 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.315 3.075 -3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.829 0.809 -2.394 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.800 1.666 -3.525 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.627 1.451 -4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.813 -0.092 -4.221 1.00 0.00 H new ATOM 0 HE ARG A 25 0.998 1.453 -5.647 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.389 0.531 -6.040 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.320 0.597 -7.804 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.924 1.537 -7.911 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.369 1.163 -8.858 1.00 0.00 H new ATOM 361 N LYS A 26 3.418 1.113 0.279 1.00 0.00 N ATOM 362 CA LYS A 26 4.272 0.019 0.730 1.00 0.00 C ATOM 363 C LYS A 26 3.906 -1.272 0.004 1.00 0.00 C ATOM 364 O LYS A 26 2.747 -1.484 -0.352 1.00 0.00 O ATOM 365 CB LYS A 26 4.138 -0.175 2.242 1.00 0.00 C ATOM 366 CG LYS A 26 4.227 1.120 3.033 1.00 0.00 C ATOM 367 CD LYS A 26 4.581 0.862 4.490 1.00 0.00 C ATOM 368 CE LYS A 26 6.081 0.699 4.682 1.00 0.00 C ATOM 369 NZ LYS A 26 6.603 1.592 5.752 1.00 0.00 N ATOM 0 H LYS A 26 2.638 1.324 0.902 1.00 0.00 H new ATOM 0 HA LYS A 26 5.307 0.272 0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.183 -0.656 2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.920 -0.854 2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.978 1.770 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.275 1.648 2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.223 1.689 5.104 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.070 -0.036 4.836 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.304 -0.338 4.933 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.593 0.917 3.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.629 1.451 5.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.413 2.583 5.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.133 1.367 6.652 1.00 0.00 H new ATOM 383 N MET A 27 4.896 -2.131 -0.219 1.00 0.00 N ATOM 384 CA MET A 27 4.658 -3.394 -0.909 1.00 0.00 C ATOM 385 C MET A 27 5.688 -4.451 -0.518 1.00 0.00 C ATOM 386 O MET A 27 6.797 -4.478 -1.050 1.00 0.00 O ATOM 387 CB MET A 27 4.679 -3.180 -2.424 1.00 0.00 C ATOM 388 CG MET A 27 3.444 -3.715 -3.130 1.00 0.00 C ATOM 389 SD MET A 27 2.042 -2.585 -3.025 1.00 0.00 S ATOM 390 CE MET A 27 0.725 -3.620 -3.660 1.00 0.00 C ATOM 0 H MET A 27 5.863 -1.977 0.066 1.00 0.00 H new ATOM 0 HA MET A 27 3.675 -3.756 -0.608 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.773 -2.114 -2.631 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.563 -3.664 -2.839 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.680 -3.899 -4.178 1.00 0.00 H new ATOM 0 HG3 MET A 27 3.167 -4.674 -2.693 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.210 -3.061 -3.658 1.00 0.00 H new ATOM 0 HE2 MET A 27 0.962 -3.927 -4.679 1.00 0.00 H new ATOM 0 HE3 MET A 27 0.621 -4.503 -3.030 1.00 0.00 H new ATOM 400 N TRP A 28 5.305 -5.325 0.408 1.00 0.00 N ATOM 401 CA TRP A 28 6.186 -6.394 0.864 1.00 0.00 C ATOM 402 C TRP A 28 6.219 -7.532 -0.164 1.00 0.00 C ATOM 403 O TRP A 28 6.157 -7.283 -1.368 1.00 0.00 O ATOM 404 CB TRP A 28 5.722 -6.904 2.233 1.00 0.00 C ATOM 405 CG TRP A 28 6.841 -7.398 3.103 1.00 0.00 C ATOM 406 CD1 TRP A 28 8.181 -7.325 2.842 1.00 0.00 C ATOM 407 CD2 TRP A 28 6.715 -8.047 4.374 1.00 0.00 C ATOM 408 NE1 TRP A 28 8.894 -7.886 3.874 1.00 0.00 N ATOM 409 CE2 TRP A 28 8.016 -8.336 4.826 1.00 0.00 C ATOM 410 CE3 TRP A 28 5.628 -8.410 5.175 1.00 0.00 C ATOM 411 CZ2 TRP A 28 8.259 -8.971 6.041 1.00 0.00 C ATOM 412 CZ3 TRP A 28 5.870 -9.040 6.381 1.00 0.00 C ATOM 413 CH2 TRP A 28 7.176 -9.314 6.805 1.00 0.00 C ATOM 0 H TRP A 28 4.389 -5.313 0.857 1.00 0.00 H new ATOM 0 HA TRP A 28 7.198 -6.003 0.967 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.198 -6.101 2.751 1.00 0.00 H new ATOM 0 HB3 TRP A 28 5.004 -7.711 2.086 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.616 -6.890 1.954 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.910 -7.956 3.924 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.617 -8.202 4.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.265 -9.185 6.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 5.038 -9.326 7.007 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.332 -9.806 7.754 1.00 0.00 H new ATOM 424 N CYS A 29 6.319 -8.778 0.304 1.00 0.00 N ATOM 425 CA CYS A 29 6.362 -9.928 -0.595 1.00 0.00 C ATOM 426 C CYS A 29 6.396 -11.238 0.189 1.00 0.00 C ATOM 427 O CYS A 29 5.806 -12.235 -0.226 1.00 0.00 O ATOM 428 CB CYS A 29 7.587 -9.839 -1.506 1.00 0.00 C ATOM 429 SG CYS A 29 7.628 -11.101 -2.819 1.00 0.00 S ATOM 0 H CYS A 29 6.371 -9.013 1.295 1.00 0.00 H new ATOM 0 HA CYS A 29 5.457 -9.914 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.614 -8.851 -1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.487 -9.933 -0.898 1.00 0.00 H new ATOM 434 N ASP A 30 7.096 -11.228 1.323 1.00 0.00 N ATOM 435 CA ASP A 30 7.216 -12.412 2.173 1.00 0.00 C ATOM 436 C ASP A 30 8.230 -13.395 1.597 1.00 0.00 C ATOM 437 O ASP A 30 9.244 -13.697 2.229 1.00 0.00 O ATOM 438 CB ASP A 30 5.857 -13.102 2.340 1.00 0.00 C ATOM 439 CG ASP A 30 5.679 -13.701 3.720 1.00 0.00 C ATOM 440 OD1 ASP A 30 6.379 -14.686 4.035 1.00 0.00 O ATOM 441 OD2 ASP A 30 4.838 -13.187 4.487 1.00 0.00 O ATOM 0 H ASP A 30 7.591 -10.409 1.675 1.00 0.00 H new ATOM 0 HA ASP A 30 7.566 -12.084 3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.061 -12.381 2.155 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.757 -13.887 1.590 1.00 0.00 H new ATOM 446 N ALA A 31 7.954 -13.889 0.395 1.00 0.00 N ATOM 447 CA ALA A 31 8.844 -14.838 -0.265 1.00 0.00 C ATOM 448 C ALA A 31 8.368 -15.134 -1.682 1.00 0.00 C ATOM 449 O ALA A 31 7.499 -15.979 -1.892 1.00 0.00 O ATOM 450 CB ALA A 31 8.939 -16.123 0.542 1.00 0.00 C ATOM 0 H ALA A 31 7.121 -13.648 -0.142 1.00 0.00 H new ATOM 0 HA ALA A 31 9.836 -14.390 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 31 9.606 -16.821 0.037 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.330 -15.901 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.949 -16.569 0.633 1.00 0.00 H new ATOM 456 N PHE A 32 8.940 -14.428 -2.654 1.00 0.00 N ATOM 457 CA PHE A 32 8.565 -14.613 -4.050 1.00 0.00 C ATOM 458 C PHE A 32 7.078 -14.337 -4.242 1.00 0.00 C ATOM 459 O PHE A 32 6.232 -15.150 -3.870 1.00 0.00 O ATOM 460 CB PHE A 32 8.901 -16.035 -4.508 1.00 0.00 C ATOM 461 CG PHE A 32 9.761 -16.079 -5.740 1.00 0.00 C ATOM 462 CD1 PHE A 32 10.995 -15.449 -5.762 1.00 0.00 C ATOM 463 CD2 PHE A 32 9.335 -16.752 -6.874 1.00 0.00 C ATOM 464 CE1 PHE A 32 11.788 -15.488 -6.893 1.00 0.00 C ATOM 465 CE2 PHE A 32 10.124 -16.795 -8.008 1.00 0.00 C ATOM 466 CZ PHE A 32 11.352 -16.162 -8.018 1.00 0.00 C ATOM 0 H PHE A 32 9.663 -13.725 -2.500 1.00 0.00 H new ATOM 0 HA PHE A 32 9.132 -13.907 -4.656 1.00 0.00 H new ATOM 0 HB2 PHE A 32 9.411 -16.558 -3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.974 -16.575 -4.702 1.00 0.00 H new ATOM 0 HD1 PHE A 32 11.341 -14.922 -4.885 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.376 -17.248 -6.872 1.00 0.00 H new ATOM 0 HE1 PHE A 32 12.748 -14.992 -6.898 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.781 -17.323 -8.885 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.970 -16.194 -8.903 1.00 0.00 H new ATOM 476 N CYS A 33 6.764 -13.182 -4.819 1.00 0.00 N ATOM 477 CA CYS A 33 5.375 -12.801 -5.050 1.00 0.00 C ATOM 478 C CYS A 33 5.050 -12.770 -6.540 1.00 0.00 C ATOM 479 O CYS A 33 4.513 -13.736 -7.082 1.00 0.00 O ATOM 480 CB CYS A 33 5.063 -11.440 -4.409 1.00 0.00 C ATOM 481 SG CYS A 33 6.485 -10.300 -4.292 1.00 0.00 S ATOM 0 H CYS A 33 7.449 -12.496 -5.134 1.00 0.00 H new ATOM 0 HA CYS A 33 4.747 -13.557 -4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.274 -10.956 -4.985 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.668 -11.609 -3.407 1.00 0.00 H new ATOM 486 N SER A 34 5.367 -11.657 -7.200 1.00 0.00 N ATOM 487 CA SER A 34 5.097 -11.504 -8.628 1.00 0.00 C ATOM 488 C SER A 34 3.596 -11.382 -8.882 1.00 0.00 C ATOM 489 O SER A 34 3.127 -10.375 -9.411 1.00 0.00 O ATOM 490 CB SER A 34 5.681 -12.679 -9.419 1.00 0.00 C ATOM 491 OG SER A 34 4.751 -13.744 -9.529 1.00 0.00 O ATOM 0 H SER A 34 5.812 -10.847 -6.768 1.00 0.00 H new ATOM 0 HA SER A 34 5.579 -10.588 -8.969 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.969 -12.342 -10.415 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.587 -13.035 -8.929 1.00 0.00 H new ATOM 0 HG SER A 34 4.692 -14.216 -8.672 1.00 0.00 H new ATOM 497 N SER A 35 2.847 -12.412 -8.496 1.00 0.00 N ATOM 498 CA SER A 35 1.402 -12.417 -8.678 1.00 0.00 C ATOM 499 C SER A 35 0.681 -12.310 -7.334 1.00 0.00 C ATOM 500 O SER A 35 -0.480 -11.903 -7.275 1.00 0.00 O ATOM 501 CB SER A 35 0.964 -13.690 -9.408 1.00 0.00 C ATOM 502 OG SER A 35 0.276 -13.379 -10.607 1.00 0.00 O ATOM 0 H SER A 35 3.219 -13.253 -8.055 1.00 0.00 H new ATOM 0 HA SER A 35 1.134 -11.550 -9.281 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.837 -14.302 -9.634 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.320 -14.282 -8.758 1.00 0.00 H new ATOM 0 HG SER A 35 0.008 -14.208 -11.055 1.00 0.00 H new ATOM 508 N ARG A 36 1.372 -12.675 -6.255 1.00 0.00 N ATOM 509 CA ARG A 36 0.788 -12.617 -4.918 1.00 0.00 C ATOM 510 C ARG A 36 0.657 -11.170 -4.441 1.00 0.00 C ATOM 511 O ARG A 36 -0.391 -10.548 -4.615 1.00 0.00 O ATOM 512 CB ARG A 36 1.625 -13.437 -3.931 1.00 0.00 C ATOM 513 CG ARG A 36 0.915 -14.681 -3.418 1.00 0.00 C ATOM 514 CD ARG A 36 1.161 -15.879 -4.320 1.00 0.00 C ATOM 515 NE ARG A 36 -0.052 -16.666 -4.526 1.00 0.00 N ATOM 516 CZ ARG A 36 -0.680 -17.329 -3.557 1.00 0.00 C ATOM 517 NH1 ARG A 36 -0.210 -17.306 -2.316 1.00 0.00 N ATOM 518 NH2 ARG A 36 -1.779 -18.018 -3.831 1.00 0.00 N ATOM 0 H ARG A 36 2.334 -13.013 -6.281 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.212 -13.048 -4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.556 -13.733 -4.415 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.893 -12.806 -3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.260 -14.908 -2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.156 -14.488 -3.352 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.539 -15.536 -5.283 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.933 -16.511 -3.881 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.441 -16.710 -5.468 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.636 -16.779 -2.101 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.695 -17.816 -1.577 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.143 -18.040 -4.784 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.261 -18.526 -3.089 1.00 0.00 H new ATOM 532 N GLY A 37 1.722 -10.632 -3.844 1.00 0.00 N ATOM 533 CA GLY A 37 1.683 -9.265 -3.364 1.00 0.00 C ATOM 534 C GLY A 37 0.851 -9.109 -2.106 1.00 0.00 C ATOM 535 O GLY A 37 1.380 -9.199 -0.997 1.00 0.00 O ATOM 0 H GLY A 37 2.605 -11.119 -3.687 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.700 -8.925 -3.167 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.277 -8.622 -4.145 1.00 0.00 H new ATOM 539 N LYS A 38 -0.453 -8.872 -2.281 1.00 0.00 N ATOM 540 CA LYS A 38 -1.382 -8.695 -1.160 1.00 0.00 C ATOM 541 C LYS A 38 -0.700 -8.058 0.049 1.00 0.00 C ATOM 542 O LYS A 38 -0.867 -8.508 1.183 1.00 0.00 O ATOM 543 CB LYS A 38 -2.009 -10.034 -0.766 1.00 0.00 C ATOM 544 CG LYS A 38 -1.012 -11.179 -0.688 1.00 0.00 C ATOM 545 CD LYS A 38 -0.946 -11.944 -1.999 1.00 0.00 C ATOM 546 CE LYS A 38 -1.745 -13.236 -1.931 1.00 0.00 C ATOM 547 NZ LYS A 38 -2.406 -13.553 -3.228 1.00 0.00 N ATOM 0 H LYS A 38 -0.893 -8.798 -3.198 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.167 -8.017 -1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.499 -9.925 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.784 -10.288 -1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.025 -10.788 -0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.296 -11.857 0.117 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.330 -11.320 -2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.093 -12.170 -2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.084 -14.056 -1.651 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.501 -13.154 -1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.436 -13.447 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.061 -12.902 -3.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.183 -14.532 -3.501 1.00 0.00 H new ATOM 627 N GLY A 43 0.503 5.375 3.001 1.00 0.00 N ATOM 628 CA GLY A 43 0.164 6.352 4.019 1.00 0.00 C ATOM 629 C GLY A 43 0.552 7.768 3.646 1.00 0.00 C ATOM 630 O GLY A 43 0.438 8.675 4.468 1.00 0.00 O ATOM 0 HA2 GLY A 43 -0.909 6.314 4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.659 6.081 4.951 1.00 0.00 H new ATOM 634 N CYS A 44 0.998 7.967 2.408 1.00 0.00 N ATOM 635 CA CYS A 44 1.384 9.293 1.944 1.00 0.00 C ATOM 636 C CYS A 44 2.545 9.865 2.758 1.00 0.00 C ATOM 637 O CYS A 44 2.532 9.843 3.988 1.00 0.00 O ATOM 638 CB CYS A 44 0.166 10.231 1.969 1.00 0.00 C ATOM 639 SG CYS A 44 0.026 11.305 3.440 1.00 0.00 S ATOM 0 H CYS A 44 1.100 7.229 1.712 1.00 0.00 H new ATOM 0 HA CYS A 44 1.737 9.205 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.199 10.863 1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.738 9.626 1.896 1.00 0.00 H new ATOM 0 HG CYS A 44 0.192 10.593 4.515 1.00 0.00 H new ATOM 644 N ALA A 45 3.550 10.377 2.051 1.00 0.00 N ATOM 645 CA ALA A 45 4.724 10.961 2.687 1.00 0.00 C ATOM 646 C ALA A 45 4.678 12.483 2.620 1.00 0.00 C ATOM 647 O ALA A 45 3.668 13.064 2.222 1.00 0.00 O ATOM 648 CB ALA A 45 5.992 10.438 2.030 1.00 0.00 C ATOM 0 H ALA A 45 3.572 10.398 1.031 1.00 0.00 H new ATOM 0 HA ALA A 45 4.726 10.669 3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.862 10.882 2.514 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.034 9.354 2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.990 10.703 0.973 1.00 0.00 H new ATOM 654 N ALA A 46 5.771 13.129 3.016 1.00 0.00 N ATOM 655 CA ALA A 46 5.841 14.585 3.002 1.00 0.00 C ATOM 656 C ALA A 46 6.972 15.098 2.112 1.00 0.00 C ATOM 657 O ALA A 46 6.996 16.274 1.753 1.00 0.00 O ATOM 658 CB ALA A 46 6.005 15.115 4.419 1.00 0.00 C ATOM 0 H ALA A 46 6.618 12.668 3.349 1.00 0.00 H new ATOM 0 HA ALA A 46 4.905 14.953 2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.056 16.204 4.397 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.154 14.804 5.025 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.923 14.717 4.852 1.00 0.00 H new ATOM 664 N THR A 47 7.911 14.223 1.760 1.00 0.00 N ATOM 665 CA THR A 47 9.031 14.625 0.916 1.00 0.00 C ATOM 666 C THR A 47 9.707 13.425 0.257 1.00 0.00 C ATOM 667 O THR A 47 10.891 13.480 -0.075 1.00 0.00 O ATOM 668 CB THR A 47 10.055 15.409 1.739 1.00 0.00 C ATOM 669 OG1 THR A 47 11.190 15.730 0.953 1.00 0.00 O ATOM 670 CG2 THR A 47 10.541 14.659 2.961 1.00 0.00 C ATOM 0 H THR A 47 7.919 13.243 2.042 1.00 0.00 H new ATOM 0 HA THR A 47 8.633 15.260 0.124 1.00 0.00 H new ATOM 0 HB THR A 47 9.534 16.308 2.067 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.529 14.918 0.522 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.265 15.271 3.500 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.696 14.439 3.613 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.013 13.727 2.652 1.00 0.00 H new ATOM 678 N CYS A 48 8.956 12.344 0.061 1.00 0.00 N ATOM 679 CA CYS A 48 9.503 11.145 -0.570 1.00 0.00 C ATOM 680 C CYS A 48 10.793 10.705 0.115 1.00 0.00 C ATOM 681 O CYS A 48 11.815 10.505 -0.540 1.00 0.00 O ATOM 682 CB CYS A 48 9.752 11.403 -2.059 1.00 0.00 C ATOM 683 SG CYS A 48 8.519 10.637 -3.160 1.00 0.00 S ATOM 0 H CYS A 48 7.974 12.273 0.328 1.00 0.00 H new ATOM 0 HA CYS A 48 8.775 10.340 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.762 12.479 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.741 11.028 -2.322 1.00 0.00 H new ATOM 688 N PRO A 49 10.757 10.521 1.447 1.00 0.00 N ATOM 689 CA PRO A 49 11.925 10.071 2.206 1.00 0.00 C ATOM 690 C PRO A 49 12.232 8.615 1.890 1.00 0.00 C ATOM 691 O PRO A 49 12.216 7.754 2.771 1.00 0.00 O ATOM 692 CB PRO A 49 11.488 10.230 3.662 1.00 0.00 C ATOM 693 CG PRO A 49 10.003 10.121 3.625 1.00 0.00 C ATOM 694 CD PRO A 49 9.575 10.710 2.308 1.00 0.00 C ATOM 0 HA PRO A 49 12.831 10.631 1.974 1.00 0.00 H new ATOM 0 HB2 PRO A 49 11.926 9.457 4.294 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.805 11.191 4.068 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.686 9.081 3.709 1.00 0.00 H new ATOM 0 HG3 PRO A 49 9.552 10.660 4.458 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.700 10.200 1.906 1.00 0.00 H new ATOM 0 HD3 PRO A 49 9.314 11.764 2.405 1.00 0.00 H new ATOM 702 N SER A 50 12.479 8.348 0.615 1.00 0.00 N ATOM 703 CA SER A 50 12.754 7.003 0.148 1.00 0.00 C ATOM 704 C SER A 50 14.013 6.969 -0.711 1.00 0.00 C ATOM 705 O SER A 50 14.194 7.799 -1.603 1.00 0.00 O ATOM 706 CB SER A 50 11.553 6.500 -0.653 1.00 0.00 C ATOM 707 OG SER A 50 11.748 5.165 -1.088 1.00 0.00 O ATOM 0 H SER A 50 12.494 9.056 -0.119 1.00 0.00 H new ATOM 0 HA SER A 50 12.922 6.355 1.008 1.00 0.00 H new ATOM 0 HB2 SER A 50 10.654 6.557 -0.039 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.392 7.146 -1.516 1.00 0.00 H new ATOM 0 HG SER A 50 10.964 4.869 -1.596 1.00 0.00 H new ATOM 713 N LYS A 51 14.879 6.001 -0.434 1.00 0.00 N ATOM 714 CA LYS A 51 16.127 5.847 -1.176 1.00 0.00 C ATOM 715 C LYS A 51 16.981 4.734 -0.575 1.00 0.00 C ATOM 716 O LYS A 51 18.185 4.898 -0.373 1.00 0.00 O ATOM 717 CB LYS A 51 16.914 7.162 -1.188 1.00 0.00 C ATOM 718 CG LYS A 51 17.027 7.819 0.179 1.00 0.00 C ATOM 719 CD LYS A 51 16.535 9.257 0.151 1.00 0.00 C ATOM 720 CE LYS A 51 17.394 10.120 -0.758 1.00 0.00 C ATOM 721 NZ LYS A 51 18.744 10.365 -0.178 1.00 0.00 N ATOM 0 H LYS A 51 14.740 5.308 0.302 1.00 0.00 H new ATOM 0 HA LYS A 51 15.876 5.578 -2.202 1.00 0.00 H new ATOM 0 HB2 LYS A 51 17.916 6.972 -1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 51 16.433 7.857 -1.877 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.448 7.250 0.906 1.00 0.00 H new ATOM 0 HG3 LYS A 51 18.065 7.795 0.510 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.501 9.282 -0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.546 9.667 1.161 1.00 0.00 H new ATOM 0 HE2 LYS A 51 17.498 9.634 -1.728 1.00 0.00 H new ATOM 0 HE3 LYS A 51 16.895 11.073 -0.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 19.262 11.039 -0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.644 10.759 0.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 19.269 9.469 -0.131 1.00 0.00 H new ATOM 735 N LYS A 52 16.348 3.601 -0.290 1.00 0.00 N ATOM 736 CA LYS A 52 17.042 2.456 0.289 1.00 0.00 C ATOM 737 C LYS A 52 16.772 1.193 -0.525 1.00 0.00 C ATOM 738 O LYS A 52 15.845 1.157 -1.335 1.00 0.00 O ATOM 739 CB LYS A 52 16.614 2.242 1.747 1.00 0.00 C ATOM 740 CG LYS A 52 15.188 2.683 2.052 1.00 0.00 C ATOM 741 CD LYS A 52 14.993 2.939 3.537 1.00 0.00 C ATOM 742 CE LYS A 52 14.408 1.725 4.241 1.00 0.00 C ATOM 743 NZ LYS A 52 14.744 1.706 5.693 1.00 0.00 N ATOM 0 H LYS A 52 15.352 3.451 -0.451 1.00 0.00 H new ATOM 0 HA LYS A 52 18.112 2.665 0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 52 16.715 1.185 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 52 17.298 2.787 2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.958 3.589 1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.489 1.916 1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.949 3.198 3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.332 3.795 3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.325 1.722 4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.784 0.817 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.326 0.862 6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.777 1.682 5.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.363 2.560 6.149 1.00 0.00 H new ATOM 757 N PRO A 53 17.581 0.137 -0.325 1.00 0.00 N ATOM 758 CA PRO A 53 17.423 -1.131 -1.046 1.00 0.00 C ATOM 759 C PRO A 53 16.018 -1.708 -0.900 1.00 0.00 C ATOM 760 O PRO A 53 15.085 -1.004 -0.519 1.00 0.00 O ATOM 761 CB PRO A 53 18.458 -2.062 -0.394 1.00 0.00 C ATOM 762 CG PRO A 53 18.872 -1.378 0.867 1.00 0.00 C ATOM 763 CD PRO A 53 18.713 0.091 0.613 1.00 0.00 C ATOM 0 HA PRO A 53 17.571 -1.004 -2.118 1.00 0.00 H new ATOM 0 HB2 PRO A 53 18.028 -3.042 -0.186 1.00 0.00 H new ATOM 0 HB3 PRO A 53 19.312 -2.222 -1.052 1.00 0.00 H new ATOM 0 HG2 PRO A 53 18.253 -1.698 1.705 1.00 0.00 H new ATOM 0 HG3 PRO A 53 19.904 -1.620 1.121 1.00 0.00 H new ATOM 0 HD2 PRO A 53 18.501 0.640 1.531 1.00 0.00 H new ATOM 0 HD3 PRO A 53 19.614 0.527 0.182 1.00 0.00 H new ATOM 771 N TYR A 54 15.872 -2.992 -1.208 1.00 0.00 N ATOM 772 CA TYR A 54 14.567 -3.666 -1.112 1.00 0.00 C ATOM 773 C TYR A 54 13.870 -3.345 0.210 1.00 0.00 C ATOM 774 O TYR A 54 14.132 -3.982 1.231 1.00 0.00 O ATOM 775 CB TYR A 54 14.747 -5.180 -1.256 1.00 0.00 C ATOM 776 CG TYR A 54 16.176 -5.552 -1.530 1.00 0.00 C ATOM 777 CD1 TYR A 54 17.063 -5.765 -0.490 1.00 0.00 C ATOM 778 CD2 TYR A 54 16.651 -5.624 -2.830 1.00 0.00 C ATOM 779 CE1 TYR A 54 18.388 -6.046 -0.733 1.00 0.00 C ATOM 780 CE2 TYR A 54 17.971 -5.913 -3.086 1.00 0.00 C ATOM 781 CZ TYR A 54 18.841 -6.122 -2.034 1.00 0.00 C ATOM 782 OH TYR A 54 20.165 -6.404 -2.285 1.00 0.00 O ATOM 0 H TYR A 54 16.634 -3.592 -1.526 1.00 0.00 H new ATOM 0 HA TYR A 54 13.938 -3.298 -1.922 1.00 0.00 H new ATOM 0 HB2 TYR A 54 14.412 -5.674 -0.344 1.00 0.00 H new ATOM 0 HB3 TYR A 54 14.115 -5.545 -2.066 1.00 0.00 H new ATOM 0 HD1 TYR A 54 16.710 -5.710 0.529 1.00 0.00 H new ATOM 0 HD2 TYR A 54 15.975 -5.451 -3.654 1.00 0.00 H new ATOM 0 HE1 TYR A 54 19.069 -6.206 0.090 1.00 0.00 H new ATOM 0 HE2 TYR A 54 18.325 -5.976 -4.104 1.00 0.00 H new ATOM 0 HH TYR A 54 20.318 -6.422 -3.253 1.00 0.00 H new ATOM 838 N THR A 58 7.598 3.118 -2.545 1.00 0.00 N ATOM 839 CA THR A 58 8.133 3.508 -3.844 1.00 0.00 C ATOM 840 C THR A 58 7.606 4.880 -4.261 1.00 0.00 C ATOM 841 O THR A 58 7.586 5.214 -5.445 1.00 0.00 O ATOM 842 CB THR A 58 7.772 2.465 -4.903 1.00 0.00 C ATOM 843 OG1 THR A 58 8.383 2.777 -6.142 1.00 0.00 O ATOM 844 CG2 THR A 58 6.282 2.345 -5.142 1.00 0.00 C ATOM 0 HA THR A 58 9.218 3.567 -3.759 1.00 0.00 H new ATOM 0 HB THR A 58 8.137 1.516 -4.510 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.237 3.723 -6.350 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.096 1.588 -5.904 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.787 2.056 -4.215 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.889 3.304 -5.479 1.00 0.00 H new ATOM 852 N CYS A 59 7.183 5.670 -3.278 1.00 0.00 N ATOM 853 CA CYS A 59 6.659 7.006 -3.539 1.00 0.00 C ATOM 854 C CYS A 59 5.434 6.950 -4.447 1.00 0.00 C ATOM 855 O CYS A 59 5.538 6.632 -5.631 1.00 0.00 O ATOM 856 CB CYS A 59 7.739 7.884 -4.171 1.00 0.00 C ATOM 857 SG CYS A 59 8.873 8.647 -2.966 1.00 0.00 S ATOM 0 H CYS A 59 7.193 5.407 -2.293 1.00 0.00 H new ATOM 0 HA CYS A 59 6.357 7.441 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.319 7.282 -4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.259 8.672 -4.752 1.00 0.00 H new ATOM 862 N CYS A 60 4.273 7.270 -3.881 1.00 0.00 N ATOM 863 CA CYS A 60 3.025 7.267 -4.634 1.00 0.00 C ATOM 864 C CYS A 60 2.646 8.690 -5.044 1.00 0.00 C ATOM 865 O CYS A 60 1.469 9.042 -5.083 1.00 0.00 O ATOM 866 CB CYS A 60 1.899 6.637 -3.799 1.00 0.00 C ATOM 867 SG CYS A 60 0.318 6.439 -4.690 1.00 0.00 S ATOM 0 H CYS A 60 4.172 7.535 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 60 3.167 6.671 -5.536 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.228 5.659 -3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.730 7.254 -2.916 1.00 0.00 H new ATOM 872 N SER A 61 3.657 9.504 -5.349 1.00 0.00 N ATOM 873 CA SER A 61 3.432 10.888 -5.756 1.00 0.00 C ATOM 874 C SER A 61 2.593 10.947 -7.030 1.00 0.00 C ATOM 875 O SER A 61 3.119 11.123 -8.127 1.00 0.00 O ATOM 876 CB SER A 61 4.766 11.609 -5.965 1.00 0.00 C ATOM 877 OG SER A 61 5.387 11.199 -7.172 1.00 0.00 O ATOM 0 H SER A 61 4.638 9.228 -5.321 1.00 0.00 H new ATOM 0 HA SER A 61 2.884 11.392 -4.960 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.601 12.686 -5.986 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.429 11.404 -5.124 1.00 0.00 H new ATOM 0 HG SER A 61 4.747 11.272 -7.910 1.00 0.00 H new ATOM 883 N THR A 62 1.284 10.797 -6.857 1.00 0.00 N ATOM 884 CA THR A 62 0.326 10.820 -7.960 1.00 0.00 C ATOM 885 C THR A 62 -1.083 10.606 -7.412 1.00 0.00 C ATOM 886 O THR A 62 -2.055 11.153 -7.933 1.00 0.00 O ATOM 887 CB THR A 62 0.652 9.734 -8.996 1.00 0.00 C ATOM 888 OG1 THR A 62 1.892 9.989 -9.630 1.00 0.00 O ATOM 889 CG2 THR A 62 -0.389 9.609 -10.089 1.00 0.00 C ATOM 0 H THR A 62 0.854 10.655 -5.943 1.00 0.00 H new ATOM 0 HA THR A 62 0.388 11.790 -8.454 1.00 0.00 H new ATOM 0 HB THR A 62 0.679 8.806 -8.425 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.344 10.732 -9.178 1.00 0.00 H new ATOM 0 HG21 THR A 62 -0.094 8.824 -10.785 1.00 0.00 H new ATOM 0 HG22 THR A 62 -1.353 9.358 -9.646 1.00 0.00 H new ATOM 0 HG23 THR A 62 -0.471 10.555 -10.624 1.00 0.00 H new ATOM 897 N ASP A 63 -1.171 9.807 -6.347 1.00 0.00 N ATOM 898 CA ASP A 63 -2.440 9.505 -5.694 1.00 0.00 C ATOM 899 C ASP A 63 -3.319 8.605 -6.557 1.00 0.00 C ATOM 900 O ASP A 63 -4.431 8.976 -6.931 1.00 0.00 O ATOM 901 CB ASP A 63 -3.182 10.793 -5.338 1.00 0.00 C ATOM 902 CG ASP A 63 -2.697 11.388 -4.031 1.00 0.00 C ATOM 903 OD1 ASP A 63 -1.522 11.805 -3.970 1.00 0.00 O ATOM 904 OD2 ASP A 63 -3.490 11.436 -3.069 1.00 0.00 O ATOM 0 H ASP A 63 -0.365 9.354 -5.916 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.214 8.964 -4.775 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.049 11.521 -6.139 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -4.250 10.588 -5.268 1.00 0.00 H new ATOM 909 N LYS A 64 -2.811 7.412 -6.852 1.00 0.00 N ATOM 910 CA LYS A 64 -3.542 6.438 -7.655 1.00 0.00 C ATOM 911 C LYS A 64 -2.711 5.177 -7.858 1.00 0.00 C ATOM 912 O LYS A 64 -2.706 4.590 -8.941 1.00 0.00 O ATOM 913 CB LYS A 64 -3.937 7.032 -9.010 1.00 0.00 C ATOM 914 CG LYS A 64 -2.755 7.321 -9.921 1.00 0.00 C ATOM 915 CD LYS A 64 -3.168 8.163 -11.118 1.00 0.00 C ATOM 916 CE LYS A 64 -3.452 7.298 -12.336 1.00 0.00 C ATOM 917 NZ LYS A 64 -2.199 6.796 -12.964 1.00 0.00 N ATOM 0 H LYS A 64 -1.891 7.096 -6.545 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.452 6.175 -7.115 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -4.613 6.342 -9.515 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.490 7.956 -8.844 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -1.979 7.841 -9.359 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.323 6.382 -10.267 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.056 8.743 -10.867 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -2.378 8.876 -11.353 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.076 6.453 -12.044 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.019 7.875 -13.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.427 6.311 -13.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.563 7.596 -13.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.730 6.130 -12.318 1.00 0.00 H new ATOM 931 N CYS A 65 -2.009 4.761 -6.807 1.00 0.00 N ATOM 932 CA CYS A 65 -1.174 3.567 -6.870 1.00 0.00 C ATOM 933 C CYS A 65 -1.851 2.387 -6.175 1.00 0.00 C ATOM 934 O CYS A 65 -1.193 1.404 -5.832 1.00 0.00 O ATOM 935 CB CYS A 65 0.193 3.824 -6.224 1.00 0.00 C ATOM 936 SG CYS A 65 0.829 5.521 -6.427 1.00 0.00 S ATOM 0 H CYS A 65 -2.002 5.233 -5.903 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.032 3.322 -7.923 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.123 3.602 -5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.916 3.127 -6.648 1.00 0.00 H new ATOM 941 N ASN A 66 -3.162 2.484 -5.962 1.00 0.00 N ATOM 942 CA ASN A 66 -3.899 1.413 -5.300 1.00 0.00 C ATOM 943 C ASN A 66 -5.236 1.146 -5.988 1.00 0.00 C ATOM 944 O ASN A 66 -6.264 1.702 -5.602 1.00 0.00 O ATOM 945 CB ASN A 66 -4.131 1.761 -3.828 1.00 0.00 C ATOM 946 CG ASN A 66 -4.614 3.186 -3.640 1.00 0.00 C ATOM 947 OD1 ASN A 66 -3.966 4.136 -4.080 1.00 0.00 O ATOM 948 ND2 ASN A 66 -5.757 3.341 -2.984 1.00 0.00 N ATOM 0 H ASN A 66 -3.730 3.286 -6.236 1.00 0.00 H new ATOM 0 HA ASN A 66 -3.298 0.506 -5.366 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -4.864 1.073 -3.406 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -3.204 1.618 -3.273 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -6.132 4.276 -2.827 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -6.261 2.525 -2.637 1.00 0.00 H new ATOM 955 N PRO A 67 -5.240 0.280 -7.018 1.00 0.00 N ATOM 956 CA PRO A 67 -6.455 -0.065 -7.755 1.00 0.00 C ATOM 957 C PRO A 67 -7.304 -1.093 -7.011 1.00 0.00 C ATOM 958 O PRO A 67 -8.528 -0.977 -6.950 1.00 0.00 O ATOM 959 CB PRO A 67 -5.911 -0.660 -9.050 1.00 0.00 C ATOM 960 CG PRO A 67 -4.613 -1.280 -8.658 1.00 0.00 C ATOM 961 CD PRO A 67 -4.057 -0.433 -7.540 1.00 0.00 C ATOM 0 HA PRO A 67 -7.110 0.794 -7.903 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.595 -1.400 -9.465 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -5.771 0.107 -9.811 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.758 -2.309 -8.330 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -3.925 -1.308 -9.503 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.587 -1.045 -6.770 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.299 0.261 -7.903 1.00 0.00 H new ATOM 969 N HIS A 68 -6.640 -2.096 -6.444 1.00 0.00 N ATOM 970 CA HIS A 68 -7.322 -3.148 -5.699 1.00 0.00 C ATOM 971 C HIS A 68 -6.615 -3.408 -4.370 1.00 0.00 C ATOM 972 O HIS A 68 -5.459 -3.024 -4.191 1.00 0.00 O ATOM 973 CB HIS A 68 -7.375 -4.434 -6.526 1.00 0.00 C ATOM 974 CG HIS A 68 -7.971 -4.248 -7.886 1.00 0.00 C ATOM 975 ND1 HIS A 68 -7.221 -3.930 -9.000 1.00 0.00 N ATOM 976 CD2 HIS A 68 -9.253 -4.338 -8.313 1.00 0.00 C ATOM 977 CE1 HIS A 68 -8.016 -3.832 -10.050 1.00 0.00 C ATOM 978 NE2 HIS A 68 -9.253 -4.076 -9.660 1.00 0.00 N ATOM 0 H HIS A 68 -5.626 -2.202 -6.487 1.00 0.00 H new ATOM 0 HA HIS A 68 -8.340 -2.819 -5.493 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.365 -4.830 -6.632 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.954 -5.181 -5.984 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -10.115 -4.572 -7.706 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -7.706 -3.593 -11.057 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -10.076 -4.071 -10.262 1.00 0.00 H new ATOM 987 N PRO A 69 -7.299 -4.062 -3.415 1.00 0.00 N ATOM 988 CA PRO A 69 -6.722 -4.363 -2.102 1.00 0.00 C ATOM 989 C PRO A 69 -5.343 -5.006 -2.201 1.00 0.00 C ATOM 990 O PRO A 69 -4.348 -4.437 -1.751 1.00 0.00 O ATOM 991 CB PRO A 69 -7.720 -5.344 -1.492 1.00 0.00 C ATOM 992 CG PRO A 69 -9.018 -5.017 -2.141 1.00 0.00 C ATOM 993 CD PRO A 69 -8.685 -4.556 -3.535 1.00 0.00 C ATOM 0 HA PRO A 69 -6.571 -3.459 -1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -7.429 -6.376 -1.686 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.778 -5.228 -0.410 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.672 -5.889 -2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -9.544 -4.239 -1.589 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -8.759 -5.371 -4.255 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -9.363 -3.771 -3.870 1.00 0.00 H new ATOM 1001 N LYS A 70 -5.291 -6.197 -2.788 1.00 0.00 N ATOM 1002 CA LYS A 70 -4.034 -6.916 -2.940 1.00 0.00 C ATOM 1003 C LYS A 70 -3.339 -6.526 -4.244 1.00 0.00 C ATOM 1004 O LYS A 70 -3.617 -5.470 -4.813 1.00 0.00 O ATOM 1005 CB LYS A 70 -4.281 -8.430 -2.890 1.00 0.00 C ATOM 1006 CG LYS A 70 -4.845 -9.011 -4.179 1.00 0.00 C ATOM 1007 CD LYS A 70 -6.178 -9.704 -3.948 1.00 0.00 C ATOM 1008 CE LYS A 70 -5.999 -11.041 -3.248 1.00 0.00 C ATOM 1009 NZ LYS A 70 -6.266 -10.944 -1.787 1.00 0.00 N ATOM 0 H LYS A 70 -6.104 -6.683 -3.165 1.00 0.00 H new ATOM 0 HA LYS A 70 -3.377 -6.642 -2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.342 -8.933 -2.658 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.970 -8.648 -2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -4.971 -8.215 -4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.134 -9.722 -4.600 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -6.823 -9.062 -3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -6.680 -9.857 -4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -6.671 -11.776 -3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -4.983 -11.401 -3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -6.615 -11.859 -1.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -5.387 -10.695 -1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -6.982 -10.210 -1.613 1.00 0.00 H new ATOM 1023 N GLN A 71 -2.438 -7.383 -4.712 1.00 0.00 N ATOM 1024 CA GLN A 71 -1.710 -7.122 -5.949 1.00 0.00 C ATOM 1025 C GLN A 71 -2.371 -7.832 -7.127 1.00 0.00 C ATOM 1026 O GLN A 71 -1.692 -8.399 -7.985 1.00 0.00 O ATOM 1027 CB GLN A 71 -0.255 -7.572 -5.815 1.00 0.00 C ATOM 1028 CG GLN A 71 0.642 -7.073 -6.936 1.00 0.00 C ATOM 1029 CD GLN A 71 2.116 -7.174 -6.592 1.00 0.00 C ATOM 1030 OE1 GLN A 71 2.492 -7.195 -5.420 1.00 0.00 O ATOM 1031 NE2 GLN A 71 2.960 -7.237 -7.615 1.00 0.00 N ATOM 0 H GLN A 71 -2.195 -8.262 -4.255 1.00 0.00 H new ATOM 0 HA GLN A 71 -1.732 -6.048 -6.136 1.00 0.00 H new ATOM 0 HB2 GLN A 71 0.139 -7.220 -4.862 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -0.221 -8.661 -5.791 1.00 0.00 H new ATOM 0 HG2 GLN A 71 0.443 -7.650 -7.839 1.00 0.00 H new ATOM 0 HG3 GLN A 71 0.395 -6.035 -7.159 1.00 0.00 H new ATOM 0 HE21 GLN A 71 2.605 -7.217 -8.571 1.00 0.00 H new ATOM 0 HE22 GLN A 71 3.963 -7.306 -7.445 1.00 0.00 H new ATOM 1301 N CYS B 192 -7.934 -6.851 1.586 1.00 0.00 N ATOM 1302 CA CYS B 192 -8.967 -7.552 0.821 1.00 0.00 C ATOM 1303 C CYS B 192 -10.351 -7.172 1.257 1.00 0.00 C ATOM 1304 O CYS B 192 -10.558 -6.537 2.290 1.00 0.00 O ATOM 1305 CB CYS B 192 -8.827 -9.083 1.002 1.00 0.00 C ATOM 1306 SG CYS B 192 -10.395 -10.066 1.168 1.00 0.00 S ATOM 0 HA CYS B 192 -8.825 -7.264 -0.221 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -8.272 -9.474 0.150 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -8.219 -9.264 1.889 1.00 0.00 H new ATOM 1311 N CYS B 193 -11.297 -7.690 0.506 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.688 -7.548 0.843 1.00 0.00 C ATOM 1313 C CYS B 193 -13.043 -6.106 1.210 1.00 0.00 C ATOM 1314 O CYS B 193 -13.096 -5.750 2.387 1.00 0.00 O ATOM 1315 CB CYS B 193 -12.964 -8.509 2.012 1.00 0.00 C ATOM 1316 SG CYS B 193 -11.452 -9.283 2.746 1.00 0.00 S ATOM 0 H CYS B 193 -11.122 -8.217 -0.349 1.00 0.00 H new ATOM 0 HA CYS B 193 -13.312 -7.794 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -13.494 -7.966 2.794 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -13.629 -9.300 1.666 1.00 0.00 H new ATOM 1321 N PRO B 194 -13.288 -5.259 0.195 1.00 0.00 N ATOM 1322 CA PRO B 194 -13.637 -3.850 0.406 1.00 0.00 C ATOM 1323 C PRO B 194 -14.825 -3.678 1.347 1.00 0.00 C ATOM 1324 O PRO B 194 -15.472 -4.651 1.733 1.00 0.00 O ATOM 1325 CB PRO B 194 -13.993 -3.354 -0.999 1.00 0.00 C ATOM 1326 CG PRO B 194 -13.264 -4.269 -1.919 1.00 0.00 C ATOM 1327 CD PRO B 194 -13.242 -5.607 -1.237 1.00 0.00 C ATOM 0 HA PRO B 194 -12.822 -3.298 0.874 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -15.068 -3.393 -1.172 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -13.684 -2.319 -1.143 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -13.764 -4.331 -2.885 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -12.252 -3.910 -2.107 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -14.094 -6.221 -1.529 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -12.342 -6.170 -1.485 1.00 0.00 H new ATOM 1335 N ASP B 195 -15.105 -2.430 1.709 1.00 0.00 N ATOM 1336 CA ASP B 195 -16.213 -2.121 2.604 1.00 0.00 C ATOM 1337 C ASP B 195 -17.555 -2.321 1.897 1.00 0.00 C ATOM 1338 O ASP B 195 -17.629 -3.005 0.875 1.00 0.00 O ATOM 1339 CB ASP B 195 -16.081 -0.684 3.120 1.00 0.00 C ATOM 1340 CG ASP B 195 -14.894 -0.515 4.047 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -13.974 -1.359 3.995 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -14.883 0.463 4.825 1.00 0.00 O ATOM 0 H ASP B 195 -14.578 -1.615 1.395 1.00 0.00 H new ATOM 0 HA ASP B 195 -16.178 -2.804 3.453 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -15.979 -0.004 2.274 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -16.993 -0.403 3.646 1.00 0.00 H new ATOM 1347 N THR B 196 -18.615 -1.733 2.449 1.00 0.00 N ATOM 1348 CA THR B 196 -19.950 -1.864 1.873 1.00 0.00 C ATOM 1349 C THR B 196 -20.288 -0.781 0.844 1.00 0.00 C ATOM 1350 O THR B 196 -21.334 -0.882 0.202 1.00 0.00 O ATOM 1351 CB THR B 196 -21.007 -1.882 2.977 1.00 0.00 C ATOM 1352 OG1 THR B 196 -20.879 -0.745 3.814 1.00 0.00 O ATOM 1353 CG2 THR B 196 -20.932 -3.112 3.857 1.00 0.00 C ATOM 0 H THR B 196 -18.574 -1.162 3.293 1.00 0.00 H new ATOM 0 HA THR B 196 -19.953 -2.812 1.335 1.00 0.00 H new ATOM 0 HB THR B 196 -21.966 -1.884 2.459 1.00 0.00 H new ATOM 0 HG1 THR B 196 -21.565 -0.774 4.513 1.00 0.00 H new ATOM 0 HG21 THR B 196 -21.709 -3.062 4.620 1.00 0.00 H new ATOM 0 HG22 THR B 196 -21.078 -4.004 3.248 1.00 0.00 H new ATOM 0 HG23 THR B 196 -19.955 -3.157 4.338 1.00 0.00 H new ATOM 1361 N PRO B 197 -19.435 0.248 0.608 1.00 0.00 N ATOM 1362 CA PRO B 197 -19.733 1.255 -0.421 1.00 0.00 C ATOM 1363 C PRO B 197 -19.801 0.597 -1.805 1.00 0.00 C ATOM 1364 O PRO B 197 -19.644 1.250 -2.836 1.00 0.00 O ATOM 1365 CB PRO B 197 -18.551 2.229 -0.351 1.00 0.00 C ATOM 1366 CG PRO B 197 -17.883 1.951 0.952 1.00 0.00 C ATOM 1367 CD PRO B 197 -18.140 0.503 1.257 1.00 0.00 C ATOM 0 HA PRO B 197 -20.691 1.749 -0.259 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -17.865 2.075 -1.184 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -18.891 3.263 -0.405 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -16.813 2.152 0.891 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -18.283 2.591 1.738 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -17.355 -0.138 0.856 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -18.184 0.319 2.330 1.00 0.00 H new ATOM 1375 N TYR B 198 -20.024 -0.715 -1.787 1.00 0.00 N ATOM 1376 CA TYR B 198 -20.113 -1.542 -2.971 1.00 0.00 C ATOM 1377 C TYR B 198 -21.484 -1.410 -3.626 1.00 0.00 C ATOM 1378 O TYR B 198 -21.561 -0.814 -4.721 1.00 0.00 O ATOM 1379 CB TYR B 198 -19.862 -2.994 -2.543 1.00 0.00 C ATOM 1380 CG TYR B 198 -19.377 -3.900 -3.655 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -19.838 -3.755 -4.960 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -18.455 -4.908 -3.397 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -19.394 -4.586 -5.970 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -18.006 -5.741 -4.402 1.00 0.00 C ATOM 1385 CZ TYR B 198 -18.479 -5.577 -5.687 1.00 0.00 C ATOM 1386 OH TYR B 198 -18.035 -6.407 -6.690 1.00 0.00 O ATOM 0 H TYR B 198 -20.150 -1.239 -0.921 1.00 0.00 H new ATOM 0 HA TYR B 198 -19.372 -1.225 -3.705 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -19.126 -3.001 -1.739 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -20.785 -3.404 -2.134 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -20.555 -2.980 -5.187 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -18.083 -5.042 -2.392 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -19.762 -4.460 -6.977 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -17.288 -6.517 -4.183 1.00 0.00 H new ATOM 0 HH TYR B 198 -17.393 -7.049 -6.323 1.00 0.00 H new