USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=22 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+ -166:sc= -1.58 (180deg=-2.28!) USER MOD Single : A 4 HIS : no HD1:sc= -1.93 X(o=-1.9,f=-1.8) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 6 THR OG1 : rot 62:sc= 1.01 USER MOD Single : A 8 THR OG1 : rot 85:sc= -0.347! USER MOD Single : A 21 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -169:sc= -0.123 (180deg=-0.389) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 168:sc=-0.000275 (180deg=-0.101) USER MOD Single : A 44 CYS SG : rot 62:sc= -1.38 USER MOD Single : A 47 THR OG1 : rot 180:sc= -2.95! USER MOD Single : A 50 SER OG : rot 123:sc= 1.26 USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= -0.0244 (180deg=-0.237) 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 19:sc= 0.719 USER MOD Single : A 61 SER OG : rot -93:sc= 0.128 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.709 USER MOD Single : A 64 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0295) USER MOD Single : A 66 ASN : amide:sc= -4.04 K(o=-4,f=-8.6!) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 LYS NZ :NH3+ -156:sc=-0.00862 (180deg=-0.133) USER MOD Single : A 71 GLN :FLIP amide:sc= 0.936 F(o=0,f=0.94) USER MOD Single : B 196 THR OG1 : rot -41:sc= 1.01 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -3.487 17.017 -6.194 1.00 0.00 N ATOM 2 CA ILE A 1 -3.114 15.729 -6.835 1.00 0.00 C ATOM 3 C ILE A 1 -3.914 14.572 -6.246 1.00 0.00 C ATOM 4 O ILE A 1 -4.404 13.711 -6.976 1.00 0.00 O ATOM 5 CB ILE A 1 -1.611 15.433 -6.667 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.778 16.633 -7.124 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.222 14.185 -7.446 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.527 17.647 -6.030 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.116 17.807 -6.760 1.00 0.00 H new ATOM 0 H2 ILE A 1 -4.523 17.089 -6.137 1.00 0.00 H new ATOM 0 H3 ILE A 1 -3.084 17.058 -5.236 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.343 15.825 -7.896 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.409 15.254 -5.611 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.179 16.277 -7.504 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.288 17.124 -7.953 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.157 13.992 -7.315 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.793 13.333 -7.077 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.436 14.335 -8.504 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.069 18.469 -6.426 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.479 18.032 -5.665 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.010 17.171 -5.209 1.00 0.00 H new ATOM 22 N VAL A 2 -4.042 14.558 -4.922 1.00 0.00 N ATOM 23 CA VAL A 2 -4.782 13.504 -4.239 1.00 0.00 C ATOM 24 C VAL A 2 -4.126 12.144 -4.469 1.00 0.00 C ATOM 25 O VAL A 2 -3.565 11.887 -5.533 1.00 0.00 O ATOM 26 CB VAL A 2 -6.250 13.473 -4.707 1.00 0.00 C ATOM 27 CG1 VAL A 2 -6.961 12.238 -4.182 1.00 0.00 C ATOM 28 CG2 VAL A 2 -6.966 14.739 -4.260 1.00 0.00 C ATOM 0 H VAL A 2 -3.643 15.264 -4.303 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.764 13.721 -3.171 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.266 13.428 -5.796 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.995 12.240 -4.526 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.457 11.344 -4.550 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.941 12.243 -3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.003 14.708 -4.595 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.938 14.808 -3.173 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.471 15.609 -4.692 1.00 0.00 H new ATOM 38 N CYS A 3 -4.167 11.286 -3.450 1.00 0.00 N ATOM 39 CA CYS A 3 -3.541 9.976 -3.534 1.00 0.00 C ATOM 40 C CYS A 3 -4.538 8.817 -3.410 1.00 0.00 C ATOM 41 O CYS A 3 -4.153 7.720 -3.009 1.00 0.00 O ATOM 42 CB CYS A 3 -2.492 9.868 -2.431 1.00 0.00 C ATOM 43 SG CYS A 3 -3.185 9.619 -0.760 1.00 0.00 S ATOM 0 H CYS A 3 -4.627 11.478 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.090 9.891 -4.523 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.823 9.039 -2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.888 10.775 -2.430 1.00 0.00 H new ATOM 48 N HIS A 4 -5.809 9.042 -3.741 1.00 0.00 N ATOM 49 CA HIS A 4 -6.803 7.978 -3.638 1.00 0.00 C ATOM 50 C HIS A 4 -7.043 7.626 -2.174 1.00 0.00 C ATOM 51 O HIS A 4 -6.237 7.967 -1.309 1.00 0.00 O ATOM 52 CB HIS A 4 -6.346 6.736 -4.412 1.00 0.00 C ATOM 53 CG HIS A 4 -7.298 6.325 -5.492 1.00 0.00 C ATOM 54 ND1 HIS A 4 -7.693 5.019 -5.690 1.00 0.00 N ATOM 55 CD2 HIS A 4 -7.936 7.055 -6.437 1.00 0.00 C ATOM 56 CE1 HIS A 4 -8.531 4.963 -6.709 1.00 0.00 C ATOM 57 NE2 HIS A 4 -8.697 6.185 -7.179 1.00 0.00 N ATOM 0 H HIS A 4 -6.169 9.935 -4.077 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.736 8.333 -4.075 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.369 6.932 -4.854 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.220 5.908 -3.714 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.861 8.123 -6.581 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -9.001 4.069 -7.093 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.294 6.442 -7.966 1.00 0.00 H new ATOM 66 N THR A 5 -8.148 6.947 -1.896 1.00 0.00 N ATOM 67 CA THR A 5 -8.474 6.561 -0.531 1.00 0.00 C ATOM 68 C THR A 5 -7.664 5.337 -0.118 1.00 0.00 C ATOM 69 O THR A 5 -6.654 5.015 -0.744 1.00 0.00 O ATOM 70 CB THR A 5 -9.974 6.285 -0.411 1.00 0.00 C ATOM 71 OG1 THR A 5 -10.266 4.931 -0.713 1.00 0.00 O ATOM 72 CG2 THR A 5 -10.812 7.150 -1.332 1.00 0.00 C ATOM 0 H THR A 5 -8.831 6.653 -2.595 1.00 0.00 H new ATOM 0 HA THR A 5 -8.217 7.380 0.141 1.00 0.00 H new ATOM 0 HB THR A 5 -10.229 6.520 0.622 1.00 0.00 H new ATOM 0 HG1 THR A 5 -11.230 4.777 -0.628 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.866 6.907 -1.200 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.649 8.201 -1.092 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.524 6.965 -2.367 1.00 0.00 H new ATOM 80 N THR A 6 -8.105 4.655 0.933 1.00 0.00 N ATOM 81 CA THR A 6 -7.408 3.468 1.416 1.00 0.00 C ATOM 82 C THR A 6 -7.658 2.272 0.499 1.00 0.00 C ATOM 83 O THR A 6 -8.083 1.209 0.952 1.00 0.00 O ATOM 84 CB THR A 6 -7.852 3.136 2.842 1.00 0.00 C ATOM 85 OG1 THR A 6 -9.146 2.561 2.843 1.00 0.00 O ATOM 86 CG2 THR A 6 -7.885 4.343 3.754 1.00 0.00 C ATOM 0 H THR A 6 -8.939 4.902 1.466 1.00 0.00 H new ATOM 0 HA THR A 6 -6.339 3.682 1.415 1.00 0.00 H new ATOM 0 HB THR A 6 -7.108 2.435 3.221 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.130 1.718 2.344 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.208 4.038 4.749 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.889 4.781 3.814 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.582 5.080 3.356 1.00 0.00 H new ATOM 94 N ALA A 7 -7.391 2.449 -0.795 1.00 0.00 N ATOM 95 CA ALA A 7 -7.587 1.380 -1.770 1.00 0.00 C ATOM 96 C ALA A 7 -8.963 0.734 -1.602 1.00 0.00 C ATOM 97 O ALA A 7 -9.921 1.397 -1.204 1.00 0.00 O ATOM 98 CB ALA A 7 -6.476 0.346 -1.633 1.00 0.00 C ATOM 0 H ALA A 7 -7.039 3.321 -1.190 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.545 1.806 -2.772 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.627 -0.449 -2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.512 0.822 -1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.493 -0.076 -0.628 1.00 0.00 H new ATOM 104 N THR A 8 -9.060 -0.564 -1.896 1.00 0.00 N ATOM 105 CA THR A 8 -10.320 -1.292 -1.766 1.00 0.00 C ATOM 106 C THR A 8 -11.280 -0.945 -2.898 1.00 0.00 C ATOM 107 O THR A 8 -11.152 0.094 -3.545 1.00 0.00 O ATOM 108 CB THR A 8 -10.979 -0.999 -0.413 1.00 0.00 C ATOM 109 OG1 THR A 8 -10.039 -0.471 0.506 1.00 0.00 O ATOM 110 CG2 THR A 8 -11.595 -2.222 0.223 1.00 0.00 C ATOM 0 H THR A 8 -8.279 -1.132 -2.226 1.00 0.00 H new ATOM 0 HA THR A 8 -10.091 -2.356 -1.825 1.00 0.00 H new ATOM 0 HB THR A 8 -11.767 -0.277 -0.628 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.959 0.497 0.373 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.045 -1.948 1.177 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.362 -2.628 -0.437 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.823 -2.974 0.388 1.00 0.00 H new ATOM 223 N PRO A 17 -1.979 14.492 1.244 1.00 0.00 N ATOM 224 CA PRO A 17 -0.912 15.500 1.296 1.00 0.00 C ATOM 225 C PRO A 17 -1.451 16.925 1.386 1.00 0.00 C ATOM 226 O PRO A 17 -1.943 17.472 0.399 1.00 0.00 O ATOM 227 CB PRO A 17 -0.153 15.303 -0.024 1.00 0.00 C ATOM 228 CG PRO A 17 -1.078 14.524 -0.896 1.00 0.00 C ATOM 229 CD PRO A 17 -1.885 13.664 0.029 1.00 0.00 C ATOM 0 HA PRO A 17 -0.291 15.374 2.183 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.103 16.261 -0.478 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.782 14.766 0.136 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.721 15.187 -1.474 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.523 13.916 -1.610 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.868 13.438 -0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.395 12.711 0.226 1.00 0.00 H new ATOM 237 N PRO A 18 -1.355 17.556 2.572 1.00 0.00 N ATOM 238 CA PRO A 18 -1.825 18.928 2.775 1.00 0.00 C ATOM 239 C PRO A 18 -0.947 19.931 2.038 1.00 0.00 C ATOM 240 O PRO A 18 -1.435 20.753 1.262 1.00 0.00 O ATOM 241 CB PRO A 18 -1.717 19.137 4.295 1.00 0.00 C ATOM 242 CG PRO A 18 -1.467 17.783 4.872 1.00 0.00 C ATOM 243 CD PRO A 18 -0.774 16.997 3.799 1.00 0.00 C ATOM 0 HA PRO A 18 -2.835 19.077 2.393 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.906 19.823 4.539 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.633 19.571 4.697 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.849 17.849 5.768 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.402 17.305 5.164 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.307 17.129 3.833 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.967 15.928 3.889 1.00 0.00 H new ATOM 251 N GLY A 19 0.356 19.845 2.285 1.00 0.00 N ATOM 252 CA GLY A 19 1.299 20.737 1.638 1.00 0.00 C ATOM 253 C GLY A 19 2.207 20.001 0.675 1.00 0.00 C ATOM 254 O GLY A 19 2.593 20.536 -0.364 1.00 0.00 O ATOM 0 H GLY A 19 0.776 19.171 2.924 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.754 21.513 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.903 21.237 2.395 1.00 0.00 H new ATOM 258 N GLU A 20 2.546 18.767 1.027 1.00 0.00 N ATOM 259 CA GLU A 20 3.413 17.940 0.197 1.00 0.00 C ATOM 260 C GLU A 20 2.670 17.452 -1.045 1.00 0.00 C ATOM 261 O GLU A 20 1.524 17.830 -1.282 1.00 0.00 O ATOM 262 CB GLU A 20 3.933 16.745 0.998 1.00 0.00 C ATOM 263 CG GLU A 20 2.832 15.896 1.614 1.00 0.00 C ATOM 264 CD GLU A 20 2.940 15.802 3.123 1.00 0.00 C ATOM 265 OE1 GLU A 20 4.068 15.929 3.646 1.00 0.00 O ATOM 266 OE2 GLU A 20 1.898 15.602 3.782 1.00 0.00 O ATOM 0 H GLU A 20 2.232 18.315 1.886 1.00 0.00 H new ATOM 0 HA GLU A 20 4.259 18.549 -0.122 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.541 16.118 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.587 17.107 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.862 16.318 1.349 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.871 14.893 1.188 1.00 0.00 H new ATOM 273 N ASN A 21 3.333 16.612 -1.835 1.00 0.00 N ATOM 274 CA ASN A 21 2.733 16.076 -3.054 1.00 0.00 C ATOM 275 C ASN A 21 2.734 14.546 -3.058 1.00 0.00 C ATOM 276 O ASN A 21 2.260 13.923 -4.010 1.00 0.00 O ATOM 277 CB ASN A 21 3.482 16.599 -4.282 1.00 0.00 C ATOM 278 CG ASN A 21 2.928 17.921 -4.779 1.00 0.00 C ATOM 279 OD1 ASN A 21 2.024 18.496 -4.173 1.00 0.00 O ATOM 280 ND2 ASN A 21 3.471 18.409 -5.888 1.00 0.00 N ATOM 0 H ASN A 21 4.283 16.288 -1.654 1.00 0.00 H new ATOM 0 HA ASN A 21 1.696 16.411 -3.088 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.537 16.720 -4.036 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.424 15.860 -5.081 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.141 19.295 -6.271 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.219 17.898 -6.357 1.00 0.00 H new ATOM 287 N LEU A 22 3.267 13.942 -1.998 1.00 0.00 N ATOM 288 CA LEU A 22 3.322 12.487 -1.897 1.00 0.00 C ATOM 289 C LEU A 22 2.257 11.967 -0.936 1.00 0.00 C ATOM 290 O LEU A 22 1.520 12.746 -0.331 1.00 0.00 O ATOM 291 CB LEU A 22 4.708 12.032 -1.435 1.00 0.00 C ATOM 292 CG LEU A 22 5.862 12.968 -1.805 1.00 0.00 C ATOM 293 CD1 LEU A 22 6.090 13.998 -0.708 1.00 0.00 C ATOM 294 CD2 LEU A 22 7.133 12.174 -2.060 1.00 0.00 C ATOM 0 H LEU A 22 3.665 14.436 -1.200 1.00 0.00 H new ATOM 0 HA LEU A 22 3.127 12.075 -2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.691 11.914 -0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.909 11.048 -1.860 1.00 0.00 H new ATOM 0 HG LEU A 22 5.594 13.495 -2.721 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.914 14.653 -0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.185 14.591 -0.572 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.334 13.489 0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.942 12.856 -2.322 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.402 11.620 -1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.967 11.476 -2.881 1.00 0.00 H new ATOM 306 N CYS A 23 2.172 10.646 -0.808 1.00 0.00 N ATOM 307 CA CYS A 23 1.184 10.030 0.071 1.00 0.00 C ATOM 308 C CYS A 23 1.582 8.610 0.492 1.00 0.00 C ATOM 309 O CYS A 23 0.785 7.900 1.104 1.00 0.00 O ATOM 310 CB CYS A 23 -0.172 9.994 -0.630 1.00 0.00 C ATOM 311 SG CYS A 23 -1.553 9.479 0.441 1.00 0.00 S ATOM 0 H CYS A 23 2.773 9.984 -1.300 1.00 0.00 H new ATOM 0 HA CYS A 23 1.128 10.636 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.388 10.984 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.112 9.313 -1.479 1.00 0.00 H new ATOM 316 N TYR A 24 2.807 8.196 0.165 1.00 0.00 N ATOM 317 CA TYR A 24 3.282 6.856 0.515 1.00 0.00 C ATOM 318 C TYR A 24 2.297 5.787 0.048 1.00 0.00 C ATOM 319 O TYR A 24 1.204 6.103 -0.420 1.00 0.00 O ATOM 320 CB TYR A 24 3.493 6.733 2.024 1.00 0.00 C ATOM 321 CG TYR A 24 4.898 7.069 2.474 1.00 0.00 C ATOM 322 CD1 TYR A 24 5.533 8.221 2.030 1.00 0.00 C ATOM 323 CD2 TYR A 24 5.586 6.233 3.344 1.00 0.00 C ATOM 324 CE1 TYR A 24 6.817 8.531 2.439 1.00 0.00 C ATOM 325 CE2 TYR A 24 6.869 6.536 3.759 1.00 0.00 C ATOM 326 CZ TYR A 24 7.479 7.686 3.303 1.00 0.00 C ATOM 327 OH TYR A 24 8.757 7.990 3.714 1.00 0.00 O ATOM 0 H TYR A 24 3.486 8.766 -0.339 1.00 0.00 H new ATOM 0 HA TYR A 24 4.235 6.702 0.008 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.791 7.392 2.534 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.256 5.715 2.333 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.016 8.886 1.354 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.111 5.332 3.702 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.298 9.430 2.083 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.391 5.876 4.436 1.00 0.00 H new ATOM 0 HH TYR A 24 9.080 7.292 4.322 1.00 0.00 H new ATOM 337 N ARG A 25 2.692 4.522 0.185 1.00 0.00 N ATOM 338 CA ARG A 25 1.845 3.396 -0.215 1.00 0.00 C ATOM 339 C ARG A 25 2.673 2.126 -0.387 1.00 0.00 C ATOM 340 O ARG A 25 3.368 1.964 -1.391 1.00 0.00 O ATOM 341 CB ARG A 25 1.098 3.706 -1.523 1.00 0.00 C ATOM 342 CG ARG A 25 0.463 2.488 -2.183 1.00 0.00 C ATOM 343 CD ARG A 25 1.201 2.091 -3.452 1.00 0.00 C ATOM 344 NE ARG A 25 0.399 1.217 -4.303 1.00 0.00 N ATOM 345 CZ ARG A 25 0.871 0.598 -5.382 1.00 0.00 C ATOM 346 NH1 ARG A 25 2.137 0.758 -5.747 1.00 0.00 N ATOM 347 NH2 ARG A 25 0.076 -0.184 -6.100 1.00 0.00 N ATOM 0 H ARG A 25 3.596 4.249 0.571 1.00 0.00 H new ATOM 0 HA ARG A 25 1.115 3.237 0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.320 4.441 -1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.794 4.165 -2.226 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.465 1.652 -1.484 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.579 2.703 -2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.473 2.988 -4.008 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.130 1.586 -3.188 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.580 1.073 -4.056 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.754 1.358 -5.199 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.493 0.281 -6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.898 -0.311 -5.825 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.439 -0.658 -6.927 1.00 0.00 H new ATOM 361 N LYS A 26 2.582 1.217 0.580 1.00 0.00 N ATOM 362 CA LYS A 26 3.315 -0.041 0.500 1.00 0.00 C ATOM 363 C LYS A 26 2.916 -0.781 -0.771 1.00 0.00 C ATOM 364 O LYS A 26 2.098 -0.285 -1.546 1.00 0.00 O ATOM 365 CB LYS A 26 3.035 -0.908 1.730 1.00 0.00 C ATOM 366 CG LYS A 26 3.807 -0.475 2.966 1.00 0.00 C ATOM 367 CD LYS A 26 3.062 0.604 3.739 1.00 0.00 C ATOM 368 CE LYS A 26 3.867 1.891 3.822 1.00 0.00 C ATOM 369 NZ LYS A 26 3.436 2.745 4.965 1.00 0.00 N ATOM 0 H LYS A 26 2.014 1.327 1.420 1.00 0.00 H new ATOM 0 HA LYS A 26 4.384 0.172 0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.968 -0.879 1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.285 -1.943 1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.975 -1.337 3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.788 -0.102 2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.105 0.803 3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.843 0.246 4.745 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.925 1.651 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.758 2.448 2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.010 3.612 4.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.433 2.996 4.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.564 2.224 5.856 1.00 0.00 H new ATOM 383 N MET A 27 3.488 -1.958 -0.999 1.00 0.00 N ATOM 384 CA MET A 27 3.157 -2.711 -2.202 1.00 0.00 C ATOM 385 C MET A 27 3.176 -4.219 -1.968 1.00 0.00 C ATOM 386 O MET A 27 3.687 -4.973 -2.795 1.00 0.00 O ATOM 387 CB MET A 27 4.117 -2.347 -3.334 1.00 0.00 C ATOM 388 CG MET A 27 3.477 -2.399 -4.713 1.00 0.00 C ATOM 389 SD MET A 27 4.356 -3.490 -5.850 1.00 0.00 S ATOM 390 CE MET A 27 3.350 -3.328 -7.322 1.00 0.00 C ATOM 0 H MET A 27 4.168 -2.403 -0.382 1.00 0.00 H new ATOM 0 HA MET A 27 2.139 -2.438 -2.481 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.507 -1.344 -3.161 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.968 -3.028 -3.311 1.00 0.00 H new ATOM 0 HG2 MET A 27 2.445 -2.737 -4.617 1.00 0.00 H new ATOM 0 HG3 MET A 27 3.446 -1.393 -5.132 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.645 -4.085 -8.049 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.300 -3.464 -7.062 1.00 0.00 H new ATOM 0 HE3 MET A 27 3.492 -2.337 -7.752 1.00 0.00 H new ATOM 400 N TRP A 28 2.583 -4.652 -0.858 1.00 0.00 N ATOM 401 CA TRP A 28 2.490 -6.073 -0.519 1.00 0.00 C ATOM 402 C TRP A 28 3.803 -6.833 -0.713 1.00 0.00 C ATOM 403 O TRP A 28 4.777 -6.308 -1.248 1.00 0.00 O ATOM 404 CB TRP A 28 1.384 -6.738 -1.346 1.00 0.00 C ATOM 405 CG TRP A 28 1.301 -6.260 -2.768 1.00 0.00 C ATOM 406 CD1 TRP A 28 0.527 -5.240 -3.242 1.00 0.00 C ATOM 407 CD2 TRP A 28 2.011 -6.782 -3.899 1.00 0.00 C ATOM 408 NE1 TRP A 28 0.713 -5.096 -4.596 1.00 0.00 N ATOM 409 CE2 TRP A 28 1.618 -6.031 -5.022 1.00 0.00 C ATOM 410 CE3 TRP A 28 2.941 -7.810 -4.070 1.00 0.00 C ATOM 411 CZ2 TRP A 28 2.123 -6.275 -6.297 1.00 0.00 C ATOM 412 CZ3 TRP A 28 3.441 -8.052 -5.335 1.00 0.00 C ATOM 413 CH2 TRP A 28 3.031 -7.288 -6.434 1.00 0.00 C ATOM 0 H TRP A 28 2.155 -4.033 -0.170 1.00 0.00 H new ATOM 0 HA TRP A 28 2.253 -6.120 0.544 1.00 0.00 H new ATOM 0 HB2 TRP A 28 1.546 -7.816 -1.347 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.425 -6.560 -0.859 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.135 -4.635 -2.641 1.00 0.00 H new ATOM 0 HE1 TRP A 28 0.252 -4.405 -5.188 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.263 -8.405 -3.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.809 -5.686 -7.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.161 -8.844 -5.478 1.00 0.00 H new ATOM 0 HH2 TRP A 28 3.440 -7.503 -7.410 1.00 0.00 H new ATOM 424 N CYS A 29 3.796 -8.092 -0.261 1.00 0.00 N ATOM 425 CA CYS A 29 4.954 -8.982 -0.360 1.00 0.00 C ATOM 426 C CYS A 29 6.273 -8.234 -0.141 1.00 0.00 C ATOM 427 O CYS A 29 6.296 -7.167 0.473 1.00 0.00 O ATOM 428 CB CYS A 29 4.956 -9.687 -1.716 1.00 0.00 C ATOM 429 SG CYS A 29 5.426 -11.445 -1.634 1.00 0.00 S ATOM 0 H CYS A 29 2.985 -8.521 0.184 1.00 0.00 H new ATOM 0 HA CYS A 29 4.871 -9.726 0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.963 -9.607 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.644 -9.168 -2.383 1.00 0.00 H new ATOM 434 N ASP A 30 7.372 -8.799 -0.643 1.00 0.00 N ATOM 435 CA ASP A 30 8.684 -8.180 -0.494 1.00 0.00 C ATOM 436 C ASP A 30 9.706 -8.820 -1.430 1.00 0.00 C ATOM 437 O ASP A 30 10.343 -9.815 -1.086 1.00 0.00 O ATOM 438 CB ASP A 30 9.162 -8.296 0.954 1.00 0.00 C ATOM 439 CG ASP A 30 10.191 -7.240 1.310 1.00 0.00 C ATOM 440 OD1 ASP A 30 10.190 -6.169 0.667 1.00 0.00 O ATOM 441 OD2 ASP A 30 10.999 -7.484 2.232 1.00 0.00 O ATOM 0 H ASP A 30 7.377 -9.682 -1.154 1.00 0.00 H new ATOM 0 HA ASP A 30 8.590 -7.127 -0.759 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.307 -8.207 1.624 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.590 -9.285 1.114 1.00 0.00 H new ATOM 446 N ALA A 31 9.863 -8.234 -2.614 1.00 0.00 N ATOM 447 CA ALA A 31 10.813 -8.735 -3.603 1.00 0.00 C ATOM 448 C ALA A 31 10.456 -10.145 -4.065 1.00 0.00 C ATOM 449 O ALA A 31 10.048 -10.988 -3.267 1.00 0.00 O ATOM 450 CB ALA A 31 12.225 -8.710 -3.036 1.00 0.00 C ATOM 0 H ALA A 31 9.343 -7.409 -2.912 1.00 0.00 H new ATOM 0 HA ALA A 31 10.763 -8.079 -4.472 1.00 0.00 H new ATOM 0 HB1 ALA A 31 12.924 -9.086 -3.783 1.00 0.00 H new ATOM 0 HB2 ALA A 31 12.493 -7.687 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 31 12.271 -9.339 -2.147 1.00 0.00 H new ATOM 456 N PHE A 32 10.618 -10.391 -5.365 1.00 0.00 N ATOM 457 CA PHE A 32 10.322 -11.698 -5.952 1.00 0.00 C ATOM 458 C PHE A 32 8.983 -12.241 -5.461 1.00 0.00 C ATOM 459 O PHE A 32 8.931 -13.029 -4.517 1.00 0.00 O ATOM 460 CB PHE A 32 11.437 -12.694 -5.624 1.00 0.00 C ATOM 461 CG PHE A 32 11.223 -14.056 -6.225 1.00 0.00 C ATOM 462 CD1 PHE A 32 10.811 -14.190 -7.541 1.00 0.00 C ATOM 463 CD2 PHE A 32 11.433 -15.200 -5.471 1.00 0.00 C ATOM 464 CE1 PHE A 32 10.612 -15.440 -8.095 1.00 0.00 C ATOM 465 CE2 PHE A 32 11.236 -16.453 -6.021 1.00 0.00 C ATOM 466 CZ PHE A 32 10.825 -16.574 -7.334 1.00 0.00 C ATOM 0 H PHE A 32 10.954 -9.699 -6.034 1.00 0.00 H new ATOM 0 HA PHE A 32 10.260 -11.568 -7.032 1.00 0.00 H new ATOM 0 HB2 PHE A 32 12.386 -12.294 -5.980 1.00 0.00 H new ATOM 0 HB3 PHE A 32 11.518 -12.792 -4.541 1.00 0.00 H new ATOM 0 HD1 PHE A 32 10.644 -13.307 -8.141 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.754 -15.112 -4.444 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.290 -15.531 -9.122 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.403 -17.337 -5.424 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.670 -17.552 -7.765 1.00 0.00 H new ATOM 476 N CYS A 33 7.904 -11.817 -6.111 1.00 0.00 N ATOM 477 CA CYS A 33 6.568 -12.263 -5.740 1.00 0.00 C ATOM 478 C CYS A 33 5.620 -12.211 -6.935 1.00 0.00 C ATOM 479 O CYS A 33 5.572 -11.217 -7.659 1.00 0.00 O ATOM 480 CB CYS A 33 6.019 -11.401 -4.604 1.00 0.00 C ATOM 481 SG CYS A 33 6.895 -11.613 -3.022 1.00 0.00 S ATOM 0 H CYS A 33 7.930 -11.166 -6.896 1.00 0.00 H new ATOM 0 HA CYS A 33 6.640 -13.297 -5.404 1.00 0.00 H new ATOM 0 HB2 CYS A 33 6.072 -10.353 -4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.965 -11.638 -4.458 1.00 0.00 H new ATOM 486 N SER A 34 4.869 -13.288 -7.131 1.00 0.00 N ATOM 487 CA SER A 34 3.919 -13.369 -8.235 1.00 0.00 C ATOM 488 C SER A 34 2.525 -13.721 -7.724 1.00 0.00 C ATOM 489 O SER A 34 1.531 -13.128 -8.143 1.00 0.00 O ATOM 490 CB SER A 34 4.381 -14.409 -9.258 1.00 0.00 C ATOM 491 OG SER A 34 5.281 -15.335 -8.674 1.00 0.00 O ATOM 0 H SER A 34 4.899 -14.118 -6.539 1.00 0.00 H new ATOM 0 HA SER A 34 3.874 -12.393 -8.718 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.517 -14.940 -9.657 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.863 -13.908 -10.098 1.00 0.00 H new ATOM 0 HG SER A 34 5.560 -15.990 -9.348 1.00 0.00 H new ATOM 497 N SER A 35 2.462 -14.689 -6.816 1.00 0.00 N ATOM 498 CA SER A 35 1.190 -15.120 -6.244 1.00 0.00 C ATOM 499 C SER A 35 0.895 -14.368 -4.950 1.00 0.00 C ATOM 500 O SER A 35 -0.182 -13.796 -4.785 1.00 0.00 O ATOM 501 CB SER A 35 1.212 -16.627 -5.980 1.00 0.00 C ATOM 502 OG SER A 35 0.688 -17.346 -7.082 1.00 0.00 O ATOM 0 H SER A 35 3.276 -15.190 -6.460 1.00 0.00 H new ATOM 0 HA SER A 35 0.400 -14.896 -6.961 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.234 -16.950 -5.784 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.630 -16.851 -5.086 1.00 0.00 H new ATOM 0 HG SER A 35 0.715 -18.306 -6.889 1.00 0.00 H new ATOM 508 N ARG A 36 1.861 -14.373 -4.037 1.00 0.00 N ATOM 509 CA ARG A 36 1.709 -13.691 -2.756 1.00 0.00 C ATOM 510 C ARG A 36 1.411 -12.210 -2.965 1.00 0.00 C ATOM 511 O ARG A 36 1.155 -11.772 -4.087 1.00 0.00 O ATOM 512 CB ARG A 36 2.977 -13.862 -1.916 1.00 0.00 C ATOM 513 CG ARG A 36 2.880 -14.978 -0.891 1.00 0.00 C ATOM 514 CD ARG A 36 2.695 -16.332 -1.557 1.00 0.00 C ATOM 515 NE ARG A 36 2.274 -17.357 -0.606 1.00 0.00 N ATOM 516 CZ ARG A 36 1.708 -18.509 -0.960 1.00 0.00 C ATOM 517 NH1 ARG A 36 1.490 -18.783 -2.240 1.00 0.00 N ATOM 518 NH2 ARG A 36 1.359 -19.389 -0.031 1.00 0.00 N ATOM 0 H ARG A 36 2.758 -14.842 -4.160 1.00 0.00 H new ATOM 0 HA ARG A 36 0.869 -14.138 -2.225 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.818 -14.061 -2.580 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.192 -12.925 -1.402 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.783 -14.992 -0.280 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.044 -14.785 -0.219 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.953 -16.247 -2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.631 -16.636 -2.027 1.00 0.00 H new ATOM 0 HE ARG A 36 2.422 -17.180 0.388 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.756 -18.110 -2.958 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.056 -19.667 -2.506 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.524 -19.183 0.954 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.925 -20.272 -0.302 1.00 0.00 H new ATOM 532 N GLY A 37 1.451 -11.439 -1.882 1.00 0.00 N ATOM 533 CA GLY A 37 1.189 -10.016 -1.980 1.00 0.00 C ATOM 534 C GLY A 37 -0.181 -9.623 -1.452 1.00 0.00 C ATOM 535 O GLY A 37 -0.588 -10.060 -0.375 1.00 0.00 O ATOM 0 H GLY A 37 1.660 -11.774 -0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.955 -9.473 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.272 -9.709 -3.022 1.00 0.00 H new ATOM 539 N LYS A 38 -0.893 -8.792 -2.215 1.00 0.00 N ATOM 540 CA LYS A 38 -2.224 -8.334 -1.825 1.00 0.00 C ATOM 541 C LYS A 38 -2.165 -7.527 -0.531 1.00 0.00 C ATOM 542 O LYS A 38 -2.540 -8.010 0.535 1.00 0.00 O ATOM 543 CB LYS A 38 -3.173 -9.523 -1.670 1.00 0.00 C ATOM 544 CG LYS A 38 -3.471 -10.244 -2.975 1.00 0.00 C ATOM 545 CD LYS A 38 -2.327 -11.151 -3.404 1.00 0.00 C ATOM 546 CE LYS A 38 -2.227 -12.385 -2.522 1.00 0.00 C ATOM 547 NZ LYS A 38 -3.346 -13.337 -2.766 1.00 0.00 N ATOM 0 H LYS A 38 -0.568 -8.423 -3.108 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.604 -7.684 -2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.740 -10.232 -0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -4.110 -9.174 -1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.379 -10.836 -2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.664 -9.510 -3.758 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.473 -11.455 -4.440 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.389 -10.598 -3.363 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.277 -12.887 -2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.230 -12.083 -1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.137 -14.244 -2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.227 -12.944 -2.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.456 -13.488 -3.789 1.00 0.00 H new ATOM 627 N GLY A 43 0.896 6.927 3.909 1.00 0.00 N ATOM 628 CA GLY A 43 1.915 7.511 4.765 1.00 0.00 C ATOM 629 C GLY A 43 1.924 9.028 4.719 1.00 0.00 C ATOM 630 O GLY A 43 1.764 9.684 5.749 1.00 0.00 O ATOM 0 HA2 GLY A 43 1.751 7.184 5.792 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.894 7.137 4.464 1.00 0.00 H new ATOM 634 N CYS A 44 2.118 9.593 3.527 1.00 0.00 N ATOM 635 CA CYS A 44 2.151 11.041 3.362 1.00 0.00 C ATOM 636 C CYS A 44 3.369 11.639 4.057 1.00 0.00 C ATOM 637 O CYS A 44 3.315 12.001 5.233 1.00 0.00 O ATOM 638 CB CYS A 44 0.867 11.675 3.909 1.00 0.00 C ATOM 639 SG CYS A 44 -0.340 12.138 2.625 1.00 0.00 S ATOM 0 H CYS A 44 2.254 9.068 2.663 1.00 0.00 H new ATOM 0 HA CYS A 44 2.222 11.257 2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.396 10.976 4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.129 12.564 4.483 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.715 11.074 1.978 1.00 0.00 H new ATOM 644 N ALA A 45 4.468 11.741 3.316 1.00 0.00 N ATOM 645 CA ALA A 45 5.706 12.295 3.850 1.00 0.00 C ATOM 646 C ALA A 45 6.243 13.398 2.945 1.00 0.00 C ATOM 647 O ALA A 45 5.531 13.904 2.079 1.00 0.00 O ATOM 648 CB ALA A 45 6.740 11.193 4.026 1.00 0.00 C ATOM 0 H ALA A 45 4.526 11.446 2.341 1.00 0.00 H new ATOM 0 HA ALA A 45 5.495 12.735 4.825 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.661 11.618 4.425 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.357 10.442 4.717 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.944 10.728 3.062 1.00 0.00 H new ATOM 654 N ALA A 46 7.503 13.766 3.149 1.00 0.00 N ATOM 655 CA ALA A 46 8.133 14.809 2.349 1.00 0.00 C ATOM 656 C ALA A 46 9.586 14.461 2.045 1.00 0.00 C ATOM 657 O ALA A 46 10.498 15.232 2.345 1.00 0.00 O ATOM 658 CB ALA A 46 8.045 16.149 3.066 1.00 0.00 C ATOM 0 H ALA A 46 8.108 13.357 3.861 1.00 0.00 H new ATOM 0 HA ALA A 46 7.599 14.882 1.402 1.00 0.00 H new ATOM 0 HB1 ALA A 46 8.519 16.919 2.458 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.998 16.407 3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.554 16.081 4.027 1.00 0.00 H new ATOM 664 N THR A 47 9.793 13.291 1.452 1.00 0.00 N ATOM 665 CA THR A 47 11.135 12.834 1.109 1.00 0.00 C ATOM 666 C THR A 47 11.074 11.518 0.332 1.00 0.00 C ATOM 667 O THR A 47 10.295 10.626 0.671 1.00 0.00 O ATOM 668 CB THR A 47 11.971 12.680 2.388 1.00 0.00 C ATOM 669 OG1 THR A 47 13.355 12.674 2.092 1.00 0.00 O ATOM 670 CG2 THR A 47 11.660 11.421 3.174 1.00 0.00 C ATOM 0 H THR A 47 9.049 12.641 1.199 1.00 0.00 H new ATOM 0 HA THR A 47 11.611 13.576 0.468 1.00 0.00 H new ATOM 0 HB THR A 47 11.703 13.540 3.002 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.867 12.577 2.922 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.290 11.382 4.063 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.611 11.428 3.472 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.855 10.547 2.553 1.00 0.00 H new ATOM 678 N CYS A 48 11.892 11.401 -0.715 1.00 0.00 N ATOM 679 CA CYS A 48 11.910 10.189 -1.531 1.00 0.00 C ATOM 680 C CYS A 48 13.270 9.472 -1.525 1.00 0.00 C ATOM 681 O CYS A 48 13.618 8.817 -2.508 1.00 0.00 O ATOM 682 CB CYS A 48 11.525 10.526 -2.973 1.00 0.00 C ATOM 683 SG CYS A 48 9.747 10.842 -3.218 1.00 0.00 S ATOM 0 H CYS A 48 12.545 12.125 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 48 11.185 9.507 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 48 12.086 11.405 -3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.829 9.703 -3.620 1.00 0.00 H new ATOM 688 N PRO A 49 14.061 9.553 -0.432 1.00 0.00 N ATOM 689 CA PRO A 49 15.359 8.871 -0.367 1.00 0.00 C ATOM 690 C PRO A 49 15.221 7.362 -0.550 1.00 0.00 C ATOM 691 O PRO A 49 16.202 6.668 -0.816 1.00 0.00 O ATOM 692 CB PRO A 49 15.876 9.181 1.042 1.00 0.00 C ATOM 693 CG PRO A 49 15.101 10.367 1.493 1.00 0.00 C ATOM 694 CD PRO A 49 13.766 10.283 0.811 1.00 0.00 C ATOM 0 HA PRO A 49 16.028 9.208 -1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 49 15.724 8.334 1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 49 16.946 9.391 1.031 1.00 0.00 H new ATOM 0 HG2 PRO A 49 14.985 10.366 2.577 1.00 0.00 H new ATOM 0 HG3 PRO A 49 15.615 11.291 1.228 1.00 0.00 H new ATOM 0 HD2 PRO A 49 13.035 9.755 1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 49 13.356 11.272 0.608 1.00 0.00 H new ATOM 702 N SER A 50 13.992 6.859 -0.393 1.00 0.00 N ATOM 703 CA SER A 50 13.706 5.431 -0.529 1.00 0.00 C ATOM 704 C SER A 50 14.514 4.797 -1.656 1.00 0.00 C ATOM 705 O SER A 50 14.569 5.320 -2.768 1.00 0.00 O ATOM 706 CB SER A 50 12.213 5.217 -0.780 1.00 0.00 C ATOM 707 OG SER A 50 11.963 3.928 -1.316 1.00 0.00 O ATOM 0 H SER A 50 13.175 7.427 -0.170 1.00 0.00 H new ATOM 0 HA SER A 50 13.995 4.947 0.404 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.663 5.338 0.153 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.844 5.978 -1.468 1.00 0.00 H new ATOM 0 HG SER A 50 11.330 3.451 -0.740 1.00 0.00 H new ATOM 713 N LYS A 51 15.140 3.666 -1.350 1.00 0.00 N ATOM 714 CA LYS A 51 15.953 2.948 -2.324 1.00 0.00 C ATOM 715 C LYS A 51 16.282 1.541 -1.834 1.00 0.00 C ATOM 716 O LYS A 51 16.298 0.590 -2.617 1.00 0.00 O ATOM 717 CB LYS A 51 17.248 3.714 -2.595 1.00 0.00 C ATOM 718 CG LYS A 51 17.092 4.837 -3.603 1.00 0.00 C ATOM 719 CD LYS A 51 18.396 5.117 -4.334 1.00 0.00 C ATOM 720 CE LYS A 51 19.343 5.947 -3.481 1.00 0.00 C ATOM 721 NZ LYS A 51 18.864 7.349 -3.321 1.00 0.00 N ATOM 0 H LYS A 51 15.099 3.225 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 51 15.379 2.867 -3.247 1.00 0.00 H new ATOM 0 HB2 LYS A 51 17.618 4.128 -1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 51 18.004 3.016 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.319 4.574 -4.325 1.00 0.00 H new ATOM 0 HG3 LYS A 51 16.758 5.741 -3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 51 18.875 4.175 -4.601 1.00 0.00 H new ATOM 0 HD3 LYS A 51 18.187 5.643 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 51 19.447 5.485 -2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 51 20.333 5.952 -3.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 19.648 7.948 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.516 7.703 -4.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 18.093 7.375 -2.624 1.00 0.00 H new ATOM 735 N LYS A 52 16.555 1.415 -0.538 1.00 0.00 N ATOM 736 CA LYS A 52 16.897 0.120 0.047 1.00 0.00 C ATOM 737 C LYS A 52 15.877 -0.313 1.106 1.00 0.00 C ATOM 738 O LYS A 52 15.158 -1.294 0.908 1.00 0.00 O ATOM 739 CB LYS A 52 18.309 0.144 0.654 1.00 0.00 C ATOM 740 CG LYS A 52 19.036 1.474 0.500 1.00 0.00 C ATOM 741 CD LYS A 52 19.567 1.661 -0.913 1.00 0.00 C ATOM 742 CE LYS A 52 21.070 1.440 -0.977 1.00 0.00 C ATOM 743 NZ LYS A 52 21.497 0.900 -2.297 1.00 0.00 N ATOM 0 H LYS A 52 16.546 2.190 0.125 1.00 0.00 H new ATOM 0 HA LYS A 52 16.874 -0.610 -0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.240 -0.098 1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 52 18.906 -0.639 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 52 18.357 2.291 0.745 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.862 1.522 1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 52 19.067 0.965 -1.586 1.00 0.00 H new ATOM 0 HD3 LYS A 52 19.331 2.666 -1.262 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.584 2.382 -0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.369 0.749 -0.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 22.528 0.764 -2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 21.027 -0.012 -2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 21.235 1.570 -3.048 1.00 0.00 H new ATOM 757 N PRO A 53 15.799 0.395 2.251 1.00 0.00 N ATOM 758 CA PRO A 53 14.860 0.044 3.324 1.00 0.00 C ATOM 759 C PRO A 53 13.401 0.094 2.866 1.00 0.00 C ATOM 760 O PRO A 53 12.836 -0.926 2.471 1.00 0.00 O ATOM 761 CB PRO A 53 15.136 1.090 4.413 1.00 0.00 C ATOM 762 CG PRO A 53 15.827 2.208 3.712 1.00 0.00 C ATOM 763 CD PRO A 53 16.611 1.574 2.599 1.00 0.00 C ATOM 0 HA PRO A 53 15.004 -0.980 3.668 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.210 1.429 4.878 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.759 0.678 5.207 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.108 2.928 3.322 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.484 2.750 4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.726 2.249 1.751 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.614 1.293 2.921 1.00 0.00 H new ATOM 771 N TYR A 54 12.791 1.277 2.917 1.00 0.00 N ATOM 772 CA TYR A 54 11.390 1.430 2.500 1.00 0.00 C ATOM 773 C TYR A 54 11.245 1.189 1.001 1.00 0.00 C ATOM 774 O TYR A 54 11.185 2.132 0.212 1.00 0.00 O ATOM 775 CB TYR A 54 10.878 2.827 2.867 1.00 0.00 C ATOM 776 CG TYR A 54 11.946 3.664 3.511 1.00 0.00 C ATOM 777 CD1 TYR A 54 12.166 3.596 4.876 1.00 0.00 C ATOM 778 CD2 TYR A 54 12.771 4.469 2.748 1.00 0.00 C ATOM 779 CE1 TYR A 54 13.176 4.320 5.468 1.00 0.00 C ATOM 780 CE2 TYR A 54 13.789 5.193 3.325 1.00 0.00 C ATOM 781 CZ TYR A 54 13.990 5.118 4.689 1.00 0.00 C ATOM 782 OH TYR A 54 15.006 5.839 5.273 1.00 0.00 O ATOM 0 H TYR A 54 13.235 2.137 3.238 1.00 0.00 H new ATOM 0 HA TYR A 54 10.790 0.687 3.026 1.00 0.00 H new ATOM 0 HB2 TYR A 54 10.516 3.328 1.969 1.00 0.00 H new ATOM 0 HB3 TYR A 54 10.030 2.736 3.545 1.00 0.00 H new ATOM 0 HD1 TYR A 54 11.536 2.965 5.486 1.00 0.00 H new ATOM 0 HD2 TYR A 54 12.614 4.531 1.681 1.00 0.00 H new ATOM 0 HE1 TYR A 54 13.331 4.264 6.535 1.00 0.00 H new ATOM 0 HE2 TYR A 54 14.427 5.816 2.715 1.00 0.00 H new ATOM 0 HH TYR A 54 15.484 6.347 4.585 1.00 0.00 H new ATOM 838 N THR A 58 7.544 3.278 -0.995 1.00 0.00 N ATOM 839 CA THR A 58 7.490 4.270 -2.062 1.00 0.00 C ATOM 840 C THR A 58 6.885 5.574 -1.555 1.00 0.00 C ATOM 841 O THR A 58 5.697 5.636 -1.241 1.00 0.00 O ATOM 842 CB THR A 58 6.673 3.738 -3.239 1.00 0.00 C ATOM 843 OG1 THR A 58 6.621 2.321 -3.216 1.00 0.00 O ATOM 844 CG2 THR A 58 7.222 4.153 -4.587 1.00 0.00 C ATOM 0 HA THR A 58 8.508 4.467 -2.397 1.00 0.00 H new ATOM 0 HB THR A 58 5.681 4.173 -3.119 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.844 2.000 -2.317 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.595 3.741 -5.378 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.228 5.241 -4.658 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.239 3.776 -4.697 1.00 0.00 H new ATOM 852 N CYS A 59 7.708 6.617 -1.479 1.00 0.00 N ATOM 853 CA CYS A 59 7.252 7.923 -1.009 1.00 0.00 C ATOM 854 C CYS A 59 5.933 8.314 -1.670 1.00 0.00 C ATOM 855 O CYS A 59 5.118 9.023 -1.081 1.00 0.00 O ATOM 856 CB CYS A 59 8.311 8.989 -1.294 1.00 0.00 C ATOM 857 SG CYS A 59 8.898 9.009 -3.019 1.00 0.00 S ATOM 0 H CYS A 59 8.694 6.583 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 59 7.092 7.855 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.900 9.969 -1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.162 8.826 -0.633 1.00 0.00 H new ATOM 862 N CYS A 60 5.731 7.842 -2.898 1.00 0.00 N ATOM 863 CA CYS A 60 4.513 8.136 -3.647 1.00 0.00 C ATOM 864 C CYS A 60 4.524 9.574 -4.153 1.00 0.00 C ATOM 865 O CYS A 60 5.411 10.354 -3.809 1.00 0.00 O ATOM 866 CB CYS A 60 3.273 7.881 -2.781 1.00 0.00 C ATOM 867 SG CYS A 60 2.093 6.696 -3.505 1.00 0.00 S ATOM 0 H CYS A 60 6.398 7.253 -3.396 1.00 0.00 H new ATOM 0 HA CYS A 60 4.475 7.470 -4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.593 7.510 -1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.762 8.828 -2.609 1.00 0.00 H new ATOM 872 N SER A 61 3.533 9.912 -4.978 1.00 0.00 N ATOM 873 CA SER A 61 3.403 11.254 -5.555 1.00 0.00 C ATOM 874 C SER A 61 2.639 11.198 -6.876 1.00 0.00 C ATOM 875 O SER A 61 3.207 11.434 -7.943 1.00 0.00 O ATOM 876 CB SER A 61 4.777 11.896 -5.787 1.00 0.00 C ATOM 877 OG SER A 61 5.716 10.938 -6.247 1.00 0.00 O ATOM 0 H SER A 61 2.798 9.266 -5.266 1.00 0.00 H new ATOM 0 HA SER A 61 2.849 11.865 -4.842 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.687 12.701 -6.516 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.134 12.344 -4.860 1.00 0.00 H new ATOM 0 HG SER A 61 6.202 10.563 -5.483 1.00 0.00 H new ATOM 883 N THR A 62 1.350 10.882 -6.800 1.00 0.00 N ATOM 884 CA THR A 62 0.517 10.795 -7.994 1.00 0.00 C ATOM 885 C THR A 62 -0.964 10.866 -7.635 1.00 0.00 C ATOM 886 O THR A 62 -1.330 10.860 -6.460 1.00 0.00 O ATOM 887 CB THR A 62 0.806 9.496 -8.750 1.00 0.00 C ATOM 888 OG1 THR A 62 2.068 8.969 -8.379 1.00 0.00 O ATOM 889 CG2 THR A 62 0.803 9.665 -10.253 1.00 0.00 C ATOM 0 H THR A 62 0.861 10.683 -5.927 1.00 0.00 H new ATOM 0 HA THR A 62 0.758 11.644 -8.634 1.00 0.00 H new ATOM 0 HB THR A 62 -0.001 8.817 -8.475 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.233 8.138 -8.872 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.014 8.707 -10.727 1.00 0.00 H new ATOM 0 HG22 THR A 62 -0.174 10.022 -10.577 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.567 10.388 -10.539 1.00 0.00 H new ATOM 897 N ASP A 63 -1.811 10.932 -8.658 1.00 0.00 N ATOM 898 CA ASP A 63 -3.253 11.002 -8.454 1.00 0.00 C ATOM 899 C ASP A 63 -3.786 9.686 -7.898 1.00 0.00 C ATOM 900 O ASP A 63 -4.624 9.673 -6.997 1.00 0.00 O ATOM 901 CB ASP A 63 -3.959 11.339 -9.769 1.00 0.00 C ATOM 902 CG ASP A 63 -4.122 12.832 -9.970 1.00 0.00 C ATOM 903 OD1 ASP A 63 -3.121 13.564 -9.827 1.00 0.00 O ATOM 904 OD2 ASP A 63 -5.253 13.271 -10.273 1.00 0.00 O ATOM 0 H ASP A 63 -1.523 10.938 -9.636 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.456 11.791 -7.729 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.390 10.923 -10.601 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -4.940 10.864 -9.784 1.00 0.00 H new ATOM 909 N LYS A 64 -3.291 8.577 -8.441 1.00 0.00 N ATOM 910 CA LYS A 64 -3.715 7.253 -8.000 1.00 0.00 C ATOM 911 C LYS A 64 -2.543 6.484 -7.396 1.00 0.00 C ATOM 912 O LYS A 64 -1.887 5.696 -8.078 1.00 0.00 O ATOM 913 CB LYS A 64 -4.310 6.466 -9.171 1.00 0.00 C ATOM 914 CG LYS A 64 -5.257 7.284 -10.035 1.00 0.00 C ATOM 915 CD LYS A 64 -6.466 7.754 -9.243 1.00 0.00 C ATOM 916 CE LYS A 64 -7.547 8.312 -10.157 1.00 0.00 C ATOM 917 NZ LYS A 64 -7.141 9.607 -10.770 1.00 0.00 N ATOM 0 H LYS A 64 -2.596 8.570 -9.187 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.480 7.379 -7.234 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.499 6.088 -9.793 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.844 5.599 -8.782 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.728 8.147 -10.440 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.587 6.685 -10.884 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.870 6.923 -8.665 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.160 8.519 -8.530 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.765 7.590 -10.944 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.467 8.452 -9.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.875 9.920 -11.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.023 10.322 -10.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.241 9.484 -11.277 1.00 0.00 H new ATOM 931 N CYS A 65 -2.285 6.722 -6.114 1.00 0.00 N ATOM 932 CA CYS A 65 -1.190 6.054 -5.417 1.00 0.00 C ATOM 933 C CYS A 65 -1.523 4.590 -5.142 1.00 0.00 C ATOM 934 O CYS A 65 -0.629 3.753 -5.032 1.00 0.00 O ATOM 935 CB CYS A 65 -0.881 6.777 -4.103 1.00 0.00 C ATOM 936 SG CYS A 65 0.577 7.868 -4.179 1.00 0.00 S ATOM 0 H CYS A 65 -2.818 7.372 -5.536 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.311 6.088 -6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -1.749 7.369 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -0.726 6.035 -3.320 1.00 0.00 H new ATOM 941 N ASN A 66 -2.813 4.289 -5.028 1.00 0.00 N ATOM 942 CA ASN A 66 -3.259 2.926 -4.763 1.00 0.00 C ATOM 943 C ASN A 66 -4.317 2.488 -5.774 1.00 0.00 C ATOM 944 O ASN A 66 -5.502 2.411 -5.451 1.00 0.00 O ATOM 945 CB ASN A 66 -3.814 2.816 -3.340 1.00 0.00 C ATOM 946 CG ASN A 66 -4.717 3.981 -2.977 1.00 0.00 C ATOM 947 OD1 ASN A 66 -5.932 3.825 -2.854 1.00 0.00 O ATOM 948 ND2 ASN A 66 -4.125 5.158 -2.801 1.00 0.00 N ATOM 0 H ASN A 66 -3.567 4.970 -5.115 1.00 0.00 H new ATOM 0 HA ASN A 66 -2.398 2.264 -4.861 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -4.371 1.884 -3.242 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -2.986 2.768 -2.633 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -4.681 5.977 -2.554 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -3.115 5.243 -2.913 1.00 0.00 H new ATOM 955 N PRO A 67 -3.901 2.198 -7.020 1.00 0.00 N ATOM 956 CA PRO A 67 -4.816 1.770 -8.084 1.00 0.00 C ATOM 957 C PRO A 67 -5.397 0.382 -7.826 1.00 0.00 C ATOM 958 O PRO A 67 -5.102 -0.572 -8.546 1.00 0.00 O ATOM 959 CB PRO A 67 -3.936 1.757 -9.346 1.00 0.00 C ATOM 960 CG PRO A 67 -2.683 2.479 -8.969 1.00 0.00 C ATOM 961 CD PRO A 67 -2.513 2.267 -7.495 1.00 0.00 C ATOM 0 HA PRO A 67 -5.678 2.432 -8.162 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.720 0.737 -9.663 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -4.437 2.250 -10.179 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -1.827 2.090 -9.521 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -2.758 3.541 -9.205 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -1.964 1.351 -7.278 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -1.965 3.085 -7.028 1.00 0.00 H new ATOM 969 N HIS A 68 -6.229 0.277 -6.795 1.00 0.00 N ATOM 970 CA HIS A 68 -6.856 -0.994 -6.445 1.00 0.00 C ATOM 971 C HIS A 68 -5.805 -2.041 -6.076 1.00 0.00 C ATOM 972 O HIS A 68 -4.662 -1.969 -6.525 1.00 0.00 O ATOM 973 CB HIS A 68 -7.710 -1.502 -7.608 1.00 0.00 C ATOM 974 CG HIS A 68 -9.144 -1.080 -7.528 1.00 0.00 C ATOM 975 ND1 HIS A 68 -10.167 -1.947 -7.204 1.00 0.00 N ATOM 976 CD2 HIS A 68 -9.726 0.126 -7.730 1.00 0.00 C ATOM 977 CE1 HIS A 68 -11.314 -1.293 -7.212 1.00 0.00 C ATOM 978 NE2 HIS A 68 -11.074 -0.035 -7.528 1.00 0.00 N ATOM 0 H HIS A 68 -6.485 1.055 -6.187 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.495 -0.827 -5.578 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -7.285 -1.141 -8.545 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.661 -2.591 -7.635 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -9.223 1.043 -8.000 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -12.284 -1.716 -6.996 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -11.777 0.700 -7.609 1.00 0.00 H new ATOM 987 N PRO A 69 -6.183 -3.033 -5.248 1.00 0.00 N ATOM 988 CA PRO A 69 -5.269 -4.099 -4.819 1.00 0.00 C ATOM 989 C PRO A 69 -4.713 -4.891 -5.999 1.00 0.00 C ATOM 990 O PRO A 69 -4.764 -4.437 -7.141 1.00 0.00 O ATOM 991 CB PRO A 69 -6.145 -4.998 -3.941 1.00 0.00 C ATOM 992 CG PRO A 69 -7.285 -4.136 -3.523 1.00 0.00 C ATOM 993 CD PRO A 69 -7.526 -3.195 -4.667 1.00 0.00 C ATOM 0 HA PRO A 69 -4.397 -3.700 -4.302 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -6.492 -5.871 -4.493 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -5.591 -5.366 -3.077 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -8.172 -4.734 -3.315 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -7.048 -3.589 -2.610 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -8.231 -3.608 -5.388 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -7.937 -2.244 -4.328 1.00 0.00 H new ATOM 1001 N LYS A 70 -4.184 -6.078 -5.716 1.00 0.00 N ATOM 1002 CA LYS A 70 -3.624 -6.929 -6.759 1.00 0.00 C ATOM 1003 C LYS A 70 -4.314 -8.292 -6.800 1.00 0.00 C ATOM 1004 O LYS A 70 -4.458 -8.877 -7.873 1.00 0.00 O ATOM 1005 CB LYS A 70 -2.114 -7.100 -6.562 1.00 0.00 C ATOM 1006 CG LYS A 70 -1.736 -7.894 -5.321 1.00 0.00 C ATOM 1007 CD LYS A 70 -0.713 -8.974 -5.638 1.00 0.00 C ATOM 1008 CE LYS A 70 -1.235 -9.955 -6.678 1.00 0.00 C ATOM 1009 NZ LYS A 70 -0.433 -9.911 -7.932 1.00 0.00 N ATOM 0 H LYS A 70 -4.132 -6.471 -4.776 1.00 0.00 H new ATOM 0 HA LYS A 70 -3.799 -6.437 -7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -1.698 -7.596 -7.439 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -1.652 -6.114 -6.504 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -1.332 -7.220 -4.566 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -2.629 -8.351 -4.895 1.00 0.00 H new ATOM 0 HD2 LYS A 70 0.204 -8.511 -6.002 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -0.458 -9.513 -4.725 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.213 -10.965 -6.268 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.276 -9.725 -6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -1.012 -10.251 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -0.131 -8.933 -8.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 0.405 -10.518 -7.830 1.00 0.00 H new ATOM 1023 N GLN A 71 -4.739 -8.786 -5.627 1.00 0.00 N ATOM 1024 CA GLN A 71 -5.423 -10.085 -5.502 1.00 0.00 C ATOM 1025 C GLN A 71 -5.679 -10.752 -6.854 1.00 0.00 C ATOM 1026 O GLN A 71 -6.790 -10.695 -7.374 1.00 0.00 O ATOM 1027 CB GLN A 71 -6.747 -9.906 -4.757 1.00 0.00 C ATOM 1028 CG GLN A 71 -7.327 -11.207 -4.226 1.00 0.00 C ATOM 1029 CD GLN A 71 -8.760 -11.432 -4.667 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -9.656 -11.597 -3.701 1.00 0.00 O flip ATOM 1031 NE2 GLN A 71 -9.058 -11.457 -5.861 1.00 0.00 N flip ATOM 0 H GLN A 71 -4.619 -8.298 -4.739 1.00 0.00 H new ATOM 0 HA GLN A 71 -4.759 -10.742 -4.939 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -6.596 -9.219 -3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -7.471 -9.442 -5.426 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -6.712 -12.040 -4.566 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -7.283 -11.202 -3.137 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -8.336 -11.325 -6.570 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -10.027 -11.609 -6.142 1.00 0.00 H new ATOM 1301 N CYS B 192 -9.018 -5.925 -0.084 1.00 0.00 N ATOM 1302 CA CYS B 192 -9.898 -6.280 -1.193 1.00 0.00 C ATOM 1303 C CYS B 192 -11.303 -5.806 -0.956 1.00 0.00 C ATOM 1304 O CYS B 192 -11.874 -5.034 -1.726 1.00 0.00 O ATOM 1305 CB CYS B 192 -10.005 -7.809 -1.378 1.00 0.00 C ATOM 1306 SG CYS B 192 -11.603 -8.361 -2.140 1.00 0.00 S ATOM 0 HA CYS B 192 -9.456 -5.806 -2.070 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -9.179 -8.149 -2.003 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -9.890 -8.292 -0.408 1.00 0.00 H new ATOM 1311 N CYS B 193 -11.885 -6.409 0.056 1.00 0.00 N ATOM 1312 CA CYS B 193 -13.269 -6.214 0.356 1.00 0.00 C ATOM 1313 C CYS B 193 -13.557 -6.212 1.864 1.00 0.00 C ATOM 1314 O CYS B 193 -14.609 -6.688 2.292 1.00 0.00 O ATOM 1315 CB CYS B 193 -13.979 -7.380 -0.334 1.00 0.00 C ATOM 1316 SG CYS B 193 -12.881 -8.845 -0.603 1.00 0.00 S ATOM 0 H CYS B 193 -11.404 -7.047 0.690 1.00 0.00 H new ATOM 0 HA CYS B 193 -13.612 -5.240 0.007 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -14.836 -7.682 0.267 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -14.367 -7.043 -1.295 1.00 0.00 H new ATOM 1321 N PRO B 194 -12.640 -5.677 2.696 1.00 0.00 N ATOM 1322 CA PRO B 194 -12.833 -5.629 4.147 1.00 0.00 C ATOM 1323 C PRO B 194 -13.741 -4.482 4.576 1.00 0.00 C ATOM 1324 O PRO B 194 -14.495 -4.601 5.542 1.00 0.00 O ATOM 1325 CB PRO B 194 -11.417 -5.404 4.668 1.00 0.00 C ATOM 1326 CG PRO B 194 -10.767 -4.592 3.604 1.00 0.00 C ATOM 1327 CD PRO B 194 -11.348 -5.076 2.302 1.00 0.00 C ATOM 0 HA PRO B 194 -13.315 -6.529 4.529 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -11.422 -4.880 5.624 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -10.895 -6.348 4.825 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -10.964 -3.530 3.748 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -9.685 -4.721 3.621 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -11.486 -4.257 1.596 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -10.697 -5.806 1.820 1.00 0.00 H new ATOM 1335 N ASP B 195 -13.657 -3.366 3.857 1.00 0.00 N ATOM 1336 CA ASP B 195 -14.464 -2.192 4.169 1.00 0.00 C ATOM 1337 C ASP B 195 -15.492 -1.916 3.075 1.00 0.00 C ATOM 1338 O ASP B 195 -15.737 -0.764 2.718 1.00 0.00 O ATOM 1339 CB ASP B 195 -13.566 -0.969 4.359 1.00 0.00 C ATOM 1340 CG ASP B 195 -14.324 0.225 4.903 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -14.921 0.104 5.994 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -14.323 1.283 4.238 1.00 0.00 O ATOM 0 H ASP B 195 -13.038 -3.251 3.055 1.00 0.00 H new ATOM 0 HA ASP B 195 -15.001 -2.394 5.096 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -12.753 -1.221 5.040 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -13.112 -0.703 3.404 1.00 0.00 H new ATOM 1347 N THR B 196 -16.093 -2.979 2.545 1.00 0.00 N ATOM 1348 CA THR B 196 -17.093 -2.839 1.495 1.00 0.00 C ATOM 1349 C THR B 196 -18.504 -3.233 1.941 1.00 0.00 C ATOM 1350 O THR B 196 -19.353 -3.486 1.087 1.00 0.00 O ATOM 1351 CB THR B 196 -16.689 -3.661 0.271 1.00 0.00 C ATOM 1352 OG1 THR B 196 -17.548 -3.389 -0.822 1.00 0.00 O ATOM 1353 CG2 THR B 196 -16.718 -5.155 0.515 1.00 0.00 C ATOM 0 H THR B 196 -15.905 -3.941 2.825 1.00 0.00 H new ATOM 0 HA THR B 196 -17.128 -1.779 1.244 1.00 0.00 H new ATOM 0 HB THR B 196 -15.663 -3.365 0.052 1.00 0.00 H new ATOM 0 HG1 THR B 196 -18.472 -3.319 -0.502 1.00 0.00 H new ATOM 0 HG21 THR B 196 -16.421 -5.678 -0.394 1.00 0.00 H new ATOM 0 HG22 THR B 196 -16.027 -5.406 1.320 1.00 0.00 H new ATOM 0 HG23 THR B 196 -17.727 -5.458 0.795 1.00 0.00 H new ATOM 1361 N PRO B 197 -18.833 -3.236 3.258 1.00 0.00 N ATOM 1362 CA PRO B 197 -20.200 -3.533 3.688 1.00 0.00 C ATOM 1363 C PRO B 197 -21.136 -2.409 3.236 1.00 0.00 C ATOM 1364 O PRO B 197 -22.253 -2.259 3.732 1.00 0.00 O ATOM 1365 CB PRO B 197 -20.126 -3.581 5.221 1.00 0.00 C ATOM 1366 CG PRO B 197 -18.674 -3.532 5.566 1.00 0.00 C ATOM 1367 CD PRO B 197 -17.971 -2.894 4.400 1.00 0.00 C ATOM 0 HA PRO B 197 -20.581 -4.464 3.268 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -20.661 -2.741 5.664 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -20.588 -4.491 5.605 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -18.512 -2.956 6.477 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -18.286 -4.534 5.750 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -17.880 -1.815 4.526 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -16.962 -3.287 4.274 1.00 0.00 H new ATOM 1375 N TYR B 198 -20.631 -1.613 2.293 1.00 0.00 N ATOM 1376 CA TYR B 198 -21.330 -0.476 1.735 1.00 0.00 C ATOM 1377 C TYR B 198 -22.351 -0.914 0.689 1.00 0.00 C ATOM 1378 O TYR B 198 -23.482 -0.382 0.708 1.00 0.00 O ATOM 1379 CB TYR B 198 -20.289 0.449 1.099 1.00 0.00 C ATOM 1380 CG TYR B 198 -20.827 1.812 0.729 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -21.429 2.032 -0.504 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -20.734 2.881 1.612 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -21.924 3.276 -0.845 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -21.226 4.128 1.279 1.00 0.00 C ATOM 1385 CZ TYR B 198 -21.820 4.320 0.049 1.00 0.00 C ATOM 1386 OH TYR B 198 -22.313 5.561 -0.286 1.00 0.00 O ATOM 0 H TYR B 198 -19.703 -1.752 1.893 1.00 0.00 H new ATOM 0 HA TYR B 198 -21.875 0.041 2.524 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -19.456 0.573 1.791 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -19.891 -0.029 0.204 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -21.511 1.217 -1.208 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -20.269 2.734 2.576 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -22.390 3.430 -1.807 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -21.146 4.948 1.978 1.00 0.00 H new ATOM 0 HH TYR B 198 -22.161 6.184 0.455 1.00 0.00 H new