USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 413 hydrogens (9 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.25 (180deg=-0.25) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0241 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.253 F(o=-0.87,f=0.25) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= 1.28 (180deg=0.772) USER MOD Single : A 19 SER OG : rot 180:sc= -0.642 USER MOD Single : B 1 ASP N :NH3+ -155:sc= 0.955 (180deg=0.529) USER MOD Single : B 2 SER OG : rot 140:sc= 0.161 USER MOD Single : B 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 GLN : amide:sc= -0.653 K(o=-0.65,f=-3.9!) USER MOD Single : B 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 26 SER OG : rot -39:sc= 0.345 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 SER OG : rot 180:sc= -0.0419 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP B 1 12.368 4.143 -3.873 1.00 0.00 N ATOM 2 CA ASP B 1 12.324 3.203 -5.002 1.00 0.00 C ATOM 3 C ASP B 1 12.608 1.780 -4.556 1.00 0.00 C ATOM 4 O ASP B 1 11.954 0.880 -4.988 1.00 0.00 O ATOM 5 CB ASP B 1 13.332 3.615 -6.073 1.00 0.00 C ATOM 6 CG ASP B 1 14.736 3.561 -5.546 1.00 0.00 C ATOM 7 OD1 ASP B 1 15.013 4.242 -4.539 1.00 0.00 O ATOM 8 OD2 ASP B 1 15.555 2.818 -6.082 1.00 0.00 O ATOM 0 H1 ASP B 1 11.784 4.976 -4.092 1.00 0.00 H new ATOM 0 H2 ASP B 1 12.001 3.677 -3.019 1.00 0.00 H new ATOM 0 H3 ASP B 1 13.350 4.442 -3.709 1.00 0.00 H new ATOM 0 HA ASP B 1 11.316 3.235 -5.416 1.00 0.00 H new ATOM 0 HB2 ASP B 1 13.239 2.956 -6.936 1.00 0.00 H new ATOM 0 HB3 ASP B 1 13.109 4.625 -6.417 1.00 0.00 H new ATOM 15 N SER B 2 13.544 1.589 -3.653 1.00 0.00 N ATOM 16 CA SER B 2 13.946 0.238 -3.187 1.00 0.00 C ATOM 17 C SER B 2 12.795 -0.538 -2.529 1.00 0.00 C ATOM 18 O SER B 2 12.778 -1.763 -2.470 1.00 0.00 O ATOM 19 CB SER B 2 15.126 0.386 -2.245 1.00 0.00 C ATOM 20 OG SER B 2 16.094 1.247 -2.836 1.00 0.00 O ATOM 0 H SER B 2 14.059 2.349 -3.209 1.00 0.00 H new ATOM 0 HA SER B 2 14.232 -0.355 -4.055 1.00 0.00 H new ATOM 0 HB2 SER B 2 14.795 0.793 -1.290 1.00 0.00 H new ATOM 0 HB3 SER B 2 15.567 -0.589 -2.040 1.00 0.00 H new ATOM 0 HG SER B 2 16.474 1.833 -2.148 1.00 0.00 H new ATOM 26 N TRP B 3 11.860 0.207 -2.101 1.00 0.00 N ATOM 27 CA TRP B 3 10.683 -0.261 -1.415 1.00 0.00 C ATOM 28 C TRP B 3 9.507 -0.509 -2.368 1.00 0.00 C ATOM 29 O TRP B 3 8.489 -1.050 -1.958 1.00 0.00 O ATOM 30 CB TRP B 3 10.285 0.737 -0.301 1.00 0.00 C ATOM 31 CG TRP B 3 10.218 2.188 -0.749 1.00 0.00 C ATOM 32 CD1 TRP B 3 11.128 3.172 -0.475 1.00 0.00 C ATOM 33 CD2 TRP B 3 9.198 2.812 -1.558 1.00 0.00 C ATOM 34 NE1 TRP B 3 10.739 4.347 -1.060 1.00 0.00 N ATOM 35 CE2 TRP B 3 9.561 4.155 -1.720 1.00 0.00 C ATOM 36 CE3 TRP B 3 8.018 2.365 -2.153 1.00 0.00 C ATOM 37 CZ2 TRP B 3 8.795 5.052 -2.452 1.00 0.00 C ATOM 38 CZ3 TRP B 3 7.262 3.248 -2.881 1.00 0.00 C ATOM 39 CH2 TRP B 3 7.652 4.582 -3.026 1.00 0.00 C ATOM 0 H TRP B 3 11.875 1.220 -2.215 1.00 0.00 H new ATOM 0 HA TRP B 3 10.929 -1.223 -0.965 1.00 0.00 H new ATOM 0 HB2 TRP B 3 9.313 0.448 0.098 1.00 0.00 H new ATOM 0 HB3 TRP B 3 11.002 0.655 0.516 1.00 0.00 H new ATOM 0 HD1 TRP B 3 12.022 3.041 0.116 1.00 0.00 H new ATOM 0 HE1 TRP B 3 11.250 5.228 -1.010 1.00 0.00 H new ATOM 0 HE3 TRP B 3 7.704 1.338 -2.042 1.00 0.00 H new ATOM 0 HZ2 TRP B 3 9.094 6.084 -2.562 1.00 0.00 H new ATOM 0 HZ3 TRP B 3 6.351 2.907 -3.350 1.00 0.00 H new ATOM 0 HH2 TRP B 3 7.035 5.254 -3.604 1.00 0.00 H new ATOM 50 N MET B 4 9.646 -0.101 -3.636 1.00 0.00 N ATOM 51 CA MET B 4 8.489 -0.090 -4.542 1.00 0.00 C ATOM 52 C MET B 4 8.099 -1.471 -5.008 1.00 0.00 C ATOM 53 O MET B 4 6.922 -1.748 -5.213 1.00 0.00 O ATOM 54 CB MET B 4 8.672 0.867 -5.742 1.00 0.00 C ATOM 55 CG MET B 4 9.639 0.400 -6.826 1.00 0.00 C ATOM 56 SD MET B 4 9.786 1.579 -8.183 1.00 0.00 S ATOM 57 CE MET B 4 10.984 0.727 -9.213 1.00 0.00 C ATOM 0 H MET B 4 10.522 0.218 -4.050 1.00 0.00 H new ATOM 0 HA MET B 4 7.664 0.297 -3.944 1.00 0.00 H new ATOM 0 HB2 MET B 4 7.697 1.035 -6.200 1.00 0.00 H new ATOM 0 HB3 MET B 4 9.017 1.830 -5.365 1.00 0.00 H new ATOM 0 HG2 MET B 4 10.622 0.236 -6.384 1.00 0.00 H new ATOM 0 HG3 MET B 4 9.302 -0.559 -7.219 1.00 0.00 H new ATOM 0 HE1 MET B 4 11.189 1.324 -10.102 1.00 0.00 H new ATOM 0 HE2 MET B 4 11.907 0.581 -8.652 1.00 0.00 H new ATOM 0 HE3 MET B 4 10.584 -0.242 -9.511 1.00 0.00 H new ATOM 67 N GLU B 5 9.064 -2.329 -5.172 1.00 0.00 N ATOM 68 CA GLU B 5 8.792 -3.686 -5.572 1.00 0.00 C ATOM 69 C GLU B 5 8.552 -4.445 -4.287 1.00 0.00 C ATOM 70 O GLU B 5 9.490 -4.711 -3.531 1.00 0.00 O ATOM 71 CB GLU B 5 9.991 -4.269 -6.366 1.00 0.00 C ATOM 72 CG GLU B 5 9.725 -5.526 -7.219 1.00 0.00 C ATOM 73 CD GLU B 5 9.230 -6.722 -6.448 1.00 0.00 C ATOM 74 OE1 GLU B 5 10.013 -7.324 -5.673 1.00 0.00 O ATOM 75 OE2 GLU B 5 8.054 -7.090 -6.613 1.00 0.00 O ATOM 0 H GLU B 5 10.052 -2.115 -5.035 1.00 0.00 H new ATOM 0 HA GLU B 5 7.929 -3.755 -6.234 1.00 0.00 H new ATOM 0 HB2 GLU B 5 10.372 -3.488 -7.024 1.00 0.00 H new ATOM 0 HB3 GLU B 5 10.784 -4.504 -5.656 1.00 0.00 H new ATOM 0 HG2 GLU B 5 8.992 -5.278 -7.987 1.00 0.00 H new ATOM 0 HG3 GLU B 5 10.646 -5.800 -7.734 1.00 0.00 H new ATOM 82 N GLU B 6 7.300 -4.689 -4.002 1.00 0.00 N ATOM 83 CA GLU B 6 6.899 -5.362 -2.807 1.00 0.00 C ATOM 84 C GLU B 6 5.425 -5.634 -2.914 1.00 0.00 C ATOM 85 O GLU B 6 4.709 -4.930 -3.652 1.00 0.00 O ATOM 86 CB GLU B 6 7.152 -4.468 -1.599 1.00 0.00 C ATOM 87 CG GLU B 6 7.139 -5.175 -0.267 1.00 0.00 C ATOM 88 CD GLU B 6 7.597 -4.287 0.846 1.00 0.00 C ATOM 89 OE1 GLU B 6 8.825 -4.229 1.098 1.00 0.00 O ATOM 90 OE2 GLU B 6 6.765 -3.633 1.495 1.00 0.00 O ATOM 0 H GLU B 6 6.523 -4.420 -4.606 1.00 0.00 H new ATOM 0 HA GLU B 6 7.463 -6.287 -2.686 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.118 -3.979 -1.724 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.397 -3.682 -1.583 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.130 -5.530 -0.055 1.00 0.00 H new ATOM 0 HG3 GLU B 6 7.782 -6.054 -0.317 1.00 0.00 H new ATOM 97 N VAL B 7 4.987 -6.604 -2.198 1.00 0.00 N ATOM 98 CA VAL B 7 3.606 -6.988 -2.143 1.00 0.00 C ATOM 99 C VAL B 7 3.281 -7.370 -0.715 1.00 0.00 C ATOM 100 O VAL B 7 4.013 -8.147 -0.080 1.00 0.00 O ATOM 101 CB VAL B 7 3.245 -8.149 -3.145 1.00 0.00 C ATOM 102 CG1 VAL B 7 4.046 -9.423 -2.879 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.745 -8.441 -3.129 1.00 0.00 C ATOM 0 H VAL B 7 5.592 -7.178 -1.611 1.00 0.00 H new ATOM 0 HA VAL B 7 2.997 -6.141 -2.459 1.00 0.00 H new ATOM 0 HB VAL B 7 3.522 -7.800 -4.140 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.758 -10.190 -3.597 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.110 -9.211 -2.981 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.842 -9.777 -1.869 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.524 -9.246 -3.829 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.443 -8.740 -2.125 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.197 -7.545 -3.421 1.00 0.00 H new ATOM 113 N ILE B 8 2.249 -6.801 -0.191 1.00 0.00 N ATOM 114 CA ILE B 8 1.862 -7.045 1.173 1.00 0.00 C ATOM 115 C ILE B 8 0.412 -7.439 1.213 1.00 0.00 C ATOM 116 O ILE B 8 -0.276 -7.373 0.197 1.00 0.00 O ATOM 117 CB ILE B 8 2.079 -5.794 2.068 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.209 -4.625 1.583 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.552 -5.404 2.095 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.385 -3.338 2.364 1.00 0.00 C ATOM 0 H ILE B 8 1.643 -6.150 -0.691 1.00 0.00 H new ATOM 0 HA ILE B 8 2.488 -7.848 1.562 1.00 0.00 H new ATOM 0 HB ILE B 8 1.776 -6.040 3.086 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.436 -4.432 0.535 1.00 0.00 H new ATOM 0 HG13 ILE B 8 0.162 -4.924 1.633 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.684 -4.526 2.727 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.140 -6.230 2.494 1.00 0.00 H new ATOM 0 HG23 ILE B 8 3.887 -5.177 1.083 1.00 0.00 H new ATOM 0 HD11 ILE B 8 0.732 -2.569 1.951 1.00 0.00 H new ATOM 0 HD12 ILE B 8 1.128 -3.509 3.409 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.422 -3.009 2.294 1.00 0.00 H new ATOM 132 N LYS B 9 -0.035 -7.847 2.353 1.00 0.00 N ATOM 133 CA LYS B 9 -1.413 -8.208 2.546 1.00 0.00 C ATOM 134 C LYS B 9 -1.894 -7.581 3.843 1.00 0.00 C ATOM 135 O LYS B 9 -1.832 -8.190 4.916 1.00 0.00 O ATOM 136 CB LYS B 9 -1.588 -9.740 2.558 1.00 0.00 C ATOM 137 CG LYS B 9 -3.034 -10.222 2.659 1.00 0.00 C ATOM 138 CD LYS B 9 -3.093 -11.738 2.663 1.00 0.00 C ATOM 139 CE LYS B 9 -4.512 -12.260 2.748 1.00 0.00 C ATOM 140 NZ LYS B 9 -4.552 -13.741 2.721 1.00 0.00 N ATOM 0 H LYS B 9 0.544 -7.943 3.187 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.014 -7.833 1.718 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.147 -10.148 1.649 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.025 -10.149 3.397 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.490 -9.833 3.569 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.612 -9.832 1.821 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -2.622 -12.120 1.757 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.517 -12.119 3.506 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -4.978 -11.900 3.665 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -5.096 -11.865 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -5.539 -14.063 2.781 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.129 -14.084 1.835 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -4.016 -14.118 3.528 1.00 0.00 H new ATOM 154 N LEU B 10 -2.257 -6.337 3.753 1.00 0.00 N ATOM 155 CA LEU B 10 -2.725 -5.562 4.888 1.00 0.00 C ATOM 156 C LEU B 10 -4.119 -5.109 4.642 1.00 0.00 C ATOM 157 O LEU B 10 -4.665 -5.317 3.559 1.00 0.00 O ATOM 158 CB LEU B 10 -1.820 -4.344 5.177 1.00 0.00 C ATOM 159 CG LEU B 10 -0.610 -4.546 6.116 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.311 -5.656 5.648 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.178 -3.257 6.240 1.00 0.00 C ATOM 0 H LEU B 10 -2.240 -5.813 2.878 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.691 -6.208 5.765 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.444 -3.973 4.223 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.444 -3.557 5.601 1.00 0.00 H new ATOM 0 HG LEU B 10 -1.010 -4.836 7.087 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.144 -5.755 6.344 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.242 -6.595 5.608 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.694 -5.417 4.656 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.028 -3.413 6.904 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.537 -2.954 5.256 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.464 -2.476 6.649 1.00 0.00 H new ATOM 173 N CYS B 11 -4.688 -4.483 5.612 1.00 0.00 N ATOM 174 CA CYS B 11 -6.047 -4.033 5.496 1.00 0.00 C ATOM 175 C CYS B 11 -6.223 -2.709 6.215 1.00 0.00 C ATOM 176 O CYS B 11 -5.363 -2.320 7.032 1.00 0.00 O ATOM 177 CB CYS B 11 -7.022 -5.034 6.109 1.00 0.00 C ATOM 178 SG CYS B 11 -6.875 -6.783 5.571 1.00 0.00 S ATOM 0 H CYS B 11 -4.239 -4.266 6.502 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.260 -3.926 4.432 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.903 -5.002 7.192 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -8.035 -4.697 5.890 1.00 0.00 H new ATOM 183 N GLY B 12 -7.298 -2.006 5.852 1.00 0.00 N ATOM 184 CA GLY B 12 -7.743 -0.785 6.505 1.00 0.00 C ATOM 185 C GLY B 12 -6.675 0.217 6.868 1.00 0.00 C ATOM 186 O GLY B 12 -5.949 0.746 6.022 1.00 0.00 O ATOM 0 H GLY B 12 -7.896 -2.283 5.073 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.463 -0.293 5.852 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -8.275 -1.061 7.416 1.00 0.00 H new ATOM 190 N ARG B 13 -6.566 0.412 8.140 1.00 0.00 N ATOM 191 CA ARG B 13 -5.704 1.411 8.750 1.00 0.00 C ATOM 192 C ARG B 13 -4.235 1.076 8.578 1.00 0.00 C ATOM 193 O ARG B 13 -3.388 1.981 8.545 1.00 0.00 O ATOM 194 CB ARG B 13 -6.064 1.570 10.230 1.00 0.00 C ATOM 195 CG ARG B 13 -7.532 1.890 10.424 1.00 0.00 C ATOM 196 CD ARG B 13 -7.939 2.005 11.872 1.00 0.00 C ATOM 197 NE ARG B 13 -9.401 2.141 11.978 1.00 0.00 N ATOM 198 CZ ARG B 13 -10.077 2.477 13.080 1.00 0.00 C ATOM 199 NH1 ARG B 13 -9.425 2.735 14.217 1.00 0.00 N ATOM 200 NH2 ARG B 13 -11.408 2.538 13.043 1.00 0.00 N ATOM 0 H ARG B 13 -7.090 -0.134 8.824 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.870 2.359 8.239 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.819 0.652 10.764 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -5.459 2.364 10.667 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -7.761 2.826 9.915 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -8.131 1.114 9.948 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -7.607 1.124 12.422 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -7.452 2.867 12.327 1.00 0.00 H new ATOM 0 HE ARG B 13 -9.946 1.963 11.135 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -8.407 2.676 14.246 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -9.945 2.991 15.056 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -11.904 2.329 12.177 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -11.930 2.794 13.881 1.00 0.00 H new ATOM 214 N GLU B 14 -3.923 -0.203 8.407 1.00 0.00 N ATOM 215 CA GLU B 14 -2.552 -0.605 8.230 1.00 0.00 C ATOM 216 C GLU B 14 -2.109 -0.313 6.821 1.00 0.00 C ATOM 217 O GLU B 14 -0.932 -0.031 6.571 1.00 0.00 O ATOM 218 CB GLU B 14 -2.355 -2.059 8.581 1.00 0.00 C ATOM 219 CG GLU B 14 -2.516 -2.345 10.057 1.00 0.00 C ATOM 220 CD GLU B 14 -2.099 -3.737 10.426 1.00 0.00 C ATOM 221 OE1 GLU B 14 -2.942 -4.666 10.392 1.00 0.00 O ATOM 222 OE2 GLU B 14 -0.916 -3.934 10.766 1.00 0.00 O ATOM 0 H GLU B 14 -4.600 -0.965 8.389 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.930 -0.027 8.914 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.071 -2.661 8.021 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.360 -2.371 8.264 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.924 -1.630 10.628 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -3.558 -2.195 10.340 1.00 0.00 H new ATOM 229 N LEU B 15 -3.062 -0.360 5.906 1.00 0.00 N ATOM 230 CA LEU B 15 -2.814 0.031 4.519 1.00 0.00 C ATOM 231 C LEU B 15 -2.467 1.491 4.477 1.00 0.00 C ATOM 232 O LEU B 15 -1.536 1.893 3.799 1.00 0.00 O ATOM 233 CB LEU B 15 -4.055 -0.180 3.662 1.00 0.00 C ATOM 234 CG LEU B 15 -4.517 -1.600 3.503 1.00 0.00 C ATOM 235 CD1 LEU B 15 -5.839 -1.645 2.787 1.00 0.00 C ATOM 236 CD2 LEU B 15 -3.505 -2.386 2.737 1.00 0.00 C ATOM 0 H LEU B 15 -4.017 -0.665 6.094 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.000 -0.581 4.132 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.871 0.400 4.093 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.861 0.230 2.671 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.637 -2.037 4.494 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.160 -2.681 2.680 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -6.583 -1.092 3.361 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -5.734 -1.194 1.800 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.850 -3.414 2.627 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.369 -1.942 1.751 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.556 -2.377 3.273 1.00 0.00 H new ATOM 248 N VAL B 16 -3.192 2.267 5.267 1.00 0.00 N ATOM 249 CA VAL B 16 -2.960 3.696 5.367 1.00 0.00 C ATOM 250 C VAL B 16 -1.586 3.941 5.982 1.00 0.00 C ATOM 251 O VAL B 16 -0.844 4.781 5.512 1.00 0.00 O ATOM 252 CB VAL B 16 -4.070 4.407 6.199 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.846 5.913 6.257 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.447 4.104 5.625 1.00 0.00 C ATOM 0 H VAL B 16 -3.953 1.925 5.853 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.993 4.121 4.364 1.00 0.00 H new ATOM 0 HB VAL B 16 -4.017 4.019 7.216 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.638 6.376 6.845 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.882 6.120 6.721 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.858 6.322 5.247 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.208 4.609 6.219 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.498 4.457 4.595 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.623 3.029 5.649 1.00 0.00 H new ATOM 264 N ARG B 17 -1.241 3.163 7.005 1.00 0.00 N ATOM 265 CA ARG B 17 0.079 3.249 7.624 1.00 0.00 C ATOM 266 C ARG B 17 1.189 2.965 6.633 1.00 0.00 C ATOM 267 O ARG B 17 2.198 3.660 6.614 1.00 0.00 O ATOM 268 CB ARG B 17 0.200 2.345 8.851 1.00 0.00 C ATOM 269 CG ARG B 17 -0.368 2.933 10.129 1.00 0.00 C ATOM 270 CD ARG B 17 0.367 4.212 10.523 1.00 0.00 C ATOM 271 NE ARG B 17 1.812 3.986 10.659 1.00 0.00 N ATOM 272 CZ ARG B 17 2.760 4.928 10.615 1.00 0.00 C ATOM 273 NH1 ARG B 17 2.434 6.213 10.486 1.00 0.00 N ATOM 274 NH2 ARG B 17 4.034 4.582 10.720 1.00 0.00 N ATOM 0 H ARG B 17 -1.857 2.466 7.423 1.00 0.00 H new ATOM 0 HA ARG B 17 0.192 4.279 7.963 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -0.308 1.403 8.643 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.253 2.111 9.011 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -1.428 3.147 9.994 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -0.290 2.203 10.934 1.00 0.00 H new ATOM 0 HD2 ARG B 17 0.188 4.981 9.772 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -0.033 4.587 11.465 1.00 0.00 H new ATOM 0 HE ARG B 17 2.120 3.024 10.800 1.00 0.00 H new ATOM 0 HH11 ARG B 17 1.454 6.486 10.420 1.00 0.00 H new ATOM 0 HH12 ARG B 17 3.165 6.924 10.453 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.288 3.601 10.834 1.00 0.00 H new ATOM 0 HH22 ARG B 17 4.761 5.297 10.687 1.00 0.00 H new ATOM 288 N ALA B 18 0.976 1.979 5.796 1.00 0.00 N ATOM 289 CA ALA B 18 1.941 1.618 4.775 1.00 0.00 C ATOM 290 C ALA B 18 2.047 2.738 3.750 1.00 0.00 C ATOM 291 O ALA B 18 3.137 3.133 3.374 1.00 0.00 O ATOM 292 CB ALA B 18 1.557 0.305 4.112 1.00 0.00 C ATOM 0 H ALA B 18 0.134 1.404 5.799 1.00 0.00 H new ATOM 0 HA ALA B 18 2.916 1.479 5.241 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.294 0.053 3.350 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.526 -0.486 4.862 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.575 0.405 3.649 1.00 0.00 H new ATOM 298 N GLN B 19 0.894 3.251 3.335 1.00 0.00 N ATOM 299 CA GLN B 19 0.785 4.388 2.417 1.00 0.00 C ATOM 300 C GLN B 19 1.575 5.596 2.941 1.00 0.00 C ATOM 301 O GLN B 19 2.436 6.155 2.245 1.00 0.00 O ATOM 302 CB GLN B 19 -0.693 4.764 2.280 1.00 0.00 C ATOM 303 CG GLN B 19 -1.467 3.848 1.364 1.00 0.00 C ATOM 304 CD GLN B 19 -2.942 4.161 1.267 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.568 4.652 2.203 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.512 3.867 0.128 1.00 0.00 N ATOM 0 H GLN B 19 -0.011 2.884 3.631 1.00 0.00 H new ATOM 0 HA GLN B 19 1.200 4.106 1.449 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.155 4.752 3.267 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -0.766 5.785 1.906 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.031 3.899 0.366 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.348 2.822 1.712 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -2.961 3.460 -0.628 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.508 4.044 -0.005 1.00 0.00 H new ATOM 315 N ILE B 20 1.266 5.973 4.169 1.00 0.00 N ATOM 316 CA ILE B 20 1.931 7.065 4.875 1.00 0.00 C ATOM 317 C ILE B 20 3.450 6.822 4.949 1.00 0.00 C ATOM 318 O ILE B 20 4.259 7.747 4.714 1.00 0.00 O ATOM 319 CB ILE B 20 1.341 7.233 6.315 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.133 7.658 6.249 1.00 0.00 C ATOM 321 CG2 ILE B 20 2.138 8.232 7.135 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.809 7.756 7.605 1.00 0.00 C ATOM 0 H ILE B 20 0.533 5.523 4.718 1.00 0.00 H new ATOM 0 HA ILE B 20 1.754 7.984 4.317 1.00 0.00 H new ATOM 0 HB ILE B 20 1.409 6.264 6.810 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.200 8.625 5.751 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.679 6.944 5.633 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.698 8.321 8.128 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.169 7.889 7.225 1.00 0.00 H new ATOM 0 HG23 ILE B 20 2.121 9.204 6.642 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.847 8.061 7.473 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.776 6.785 8.099 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.289 8.492 8.218 1.00 0.00 H new ATOM 334 N ALA B 21 3.831 5.587 5.246 1.00 0.00 N ATOM 335 CA ALA B 21 5.231 5.202 5.332 1.00 0.00 C ATOM 336 C ALA B 21 5.921 5.378 3.987 1.00 0.00 C ATOM 337 O ALA B 21 7.016 5.923 3.925 1.00 0.00 O ATOM 338 CB ALA B 21 5.375 3.770 5.826 1.00 0.00 C ATOM 0 H ALA B 21 3.179 4.826 5.434 1.00 0.00 H new ATOM 0 HA ALA B 21 5.716 5.858 6.055 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.432 3.509 5.881 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.927 3.680 6.816 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.869 3.094 5.136 1.00 0.00 H new ATOM 344 N ILE B 22 5.246 4.945 2.925 1.00 0.00 N ATOM 345 CA ILE B 22 5.725 5.051 1.532 1.00 0.00 C ATOM 346 C ILE B 22 6.053 6.497 1.156 1.00 0.00 C ATOM 347 O ILE B 22 7.126 6.797 0.609 1.00 0.00 O ATOM 348 CB ILE B 22 4.653 4.501 0.548 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.532 2.983 0.668 1.00 0.00 C ATOM 350 CG2 ILE B 22 4.931 4.917 -0.886 1.00 0.00 C ATOM 351 CD1 ILE B 22 3.407 2.396 -0.146 1.00 0.00 C ATOM 0 H ILE B 22 4.331 4.500 3.001 1.00 0.00 H new ATOM 0 HA ILE B 22 6.636 4.458 1.458 1.00 0.00 H new ATOM 0 HB ILE B 22 3.697 4.943 0.829 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.471 2.527 0.354 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.385 2.721 1.716 1.00 0.00 H new ATOM 0 HG21 ILE B 22 4.158 4.511 -1.539 1.00 0.00 H new ATOM 0 HG22 ILE B 22 4.931 6.005 -0.956 1.00 0.00 H new ATOM 0 HG23 ILE B 22 5.904 4.534 -1.194 1.00 0.00 H new ATOM 0 HD11 ILE B 22 3.385 1.315 -0.010 1.00 0.00 H new ATOM 0 HD12 ILE B 22 2.459 2.823 0.182 1.00 0.00 H new ATOM 0 HD13 ILE B 22 3.562 2.625 -1.200 1.00 0.00 H new ATOM 363 N CYS B 23 5.168 7.393 1.495 1.00 0.00 N ATOM 364 CA CYS B 23 5.361 8.784 1.155 1.00 0.00 C ATOM 365 C CYS B 23 6.415 9.433 2.032 1.00 0.00 C ATOM 366 O CYS B 23 7.053 10.414 1.652 1.00 0.00 O ATOM 367 CB CYS B 23 4.045 9.523 1.218 1.00 0.00 C ATOM 368 SG CYS B 23 2.971 9.238 -0.244 1.00 0.00 S ATOM 0 H CYS B 23 4.308 7.191 2.004 1.00 0.00 H new ATOM 0 HA CYS B 23 5.732 8.839 0.132 1.00 0.00 H new ATOM 0 HB2 CYS B 23 3.509 9.218 2.117 1.00 0.00 H new ATOM 0 HB3 CYS B 23 4.242 10.591 1.311 1.00 0.00 H new ATOM 373 N GLY B 24 6.625 8.851 3.167 1.00 0.00 N ATOM 374 CA GLY B 24 7.690 9.274 4.047 1.00 0.00 C ATOM 375 C GLY B 24 9.006 8.533 3.759 1.00 0.00 C ATOM 376 O GLY B 24 9.977 8.670 4.503 1.00 0.00 O ATOM 0 H GLY B 24 6.071 8.070 3.519 1.00 0.00 H new ATOM 0 HA2 GLY B 24 7.847 10.347 3.936 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.395 9.100 5.082 1.00 0.00 H new ATOM 380 N MET B 25 9.040 7.758 2.682 1.00 0.00 N ATOM 381 CA MET B 25 10.224 6.976 2.282 1.00 0.00 C ATOM 382 C MET B 25 10.961 7.621 1.132 1.00 0.00 C ATOM 383 O MET B 25 11.608 6.939 0.327 1.00 0.00 O ATOM 384 CB MET B 25 9.839 5.548 1.897 1.00 0.00 C ATOM 385 CG MET B 25 9.689 4.607 3.058 1.00 0.00 C ATOM 386 SD MET B 25 11.248 4.365 3.934 1.00 0.00 S ATOM 387 CE MET B 25 10.700 3.319 5.271 1.00 0.00 C ATOM 0 H MET B 25 8.246 7.647 2.051 1.00 0.00 H new ATOM 0 HA MET B 25 10.886 6.949 3.148 1.00 0.00 H new ATOM 0 HB2 MET B 25 8.900 5.575 1.344 1.00 0.00 H new ATOM 0 HB3 MET B 25 10.596 5.151 1.220 1.00 0.00 H new ATOM 0 HG2 MET B 25 8.942 4.998 3.748 1.00 0.00 H new ATOM 0 HG3 MET B 25 9.320 3.645 2.701 1.00 0.00 H new ATOM 0 HE1 MET B 25 11.547 3.074 5.912 1.00 0.00 H new ATOM 0 HE2 MET B 25 9.942 3.842 5.855 1.00 0.00 H new ATOM 0 HE3 MET B 25 10.275 2.401 4.864 1.00 0.00 H new ATOM 397 N SER B 26 10.977 8.929 1.122 1.00 0.00 N ATOM 398 CA SER B 26 11.599 9.693 0.056 1.00 0.00 C ATOM 399 C SER B 26 13.133 9.775 0.269 1.00 0.00 C ATOM 400 O SER B 26 13.820 10.587 -0.345 1.00 0.00 O ATOM 401 CB SER B 26 10.945 11.097 -0.005 1.00 0.00 C ATOM 402 OG SER B 26 11.376 11.853 -1.127 1.00 0.00 O ATOM 0 H SER B 26 10.558 9.503 1.854 1.00 0.00 H new ATOM 0 HA SER B 26 11.440 9.196 -0.901 1.00 0.00 H new ATOM 0 HB2 SER B 26 9.861 10.987 -0.040 1.00 0.00 H new ATOM 0 HB3 SER B 26 11.181 11.643 0.908 1.00 0.00 H new ATOM 0 HG SER B 26 12.331 11.696 -1.280 1.00 0.00 H new ATOM 408 N THR B 27 13.648 8.894 1.106 1.00 0.00 N ATOM 409 CA THR B 27 15.062 8.827 1.419 1.00 0.00 C ATOM 410 C THR B 27 15.782 7.972 0.381 1.00 0.00 C ATOM 411 O THR B 27 17.002 8.036 0.200 1.00 0.00 O ATOM 412 CB THR B 27 15.241 8.195 2.801 1.00 0.00 C ATOM 413 OG1 THR B 27 14.255 8.743 3.694 1.00 0.00 O ATOM 414 CG2 THR B 27 16.627 8.471 3.362 1.00 0.00 C ATOM 0 H THR B 27 13.088 8.195 1.594 1.00 0.00 H new ATOM 0 HA THR B 27 15.481 9.833 1.412 1.00 0.00 H new ATOM 0 HB THR B 27 15.120 7.116 2.705 1.00 0.00 H new ATOM 0 HG1 THR B 27 14.360 8.343 4.582 1.00 0.00 H new ATOM 0 HG21 THR B 27 16.721 8.008 4.344 1.00 0.00 H new ATOM 0 HG22 THR B 27 17.380 8.056 2.692 1.00 0.00 H new ATOM 0 HG23 THR B 27 16.775 9.547 3.452 1.00 0.00 H new ATOM 422 N TRP B 28 15.013 7.202 -0.282 1.00 0.00 N ATOM 423 CA TRP B 28 15.507 6.285 -1.265 1.00 0.00 C ATOM 424 C TRP B 28 15.396 6.939 -2.610 1.00 0.00 C ATOM 425 O TRP B 28 14.311 7.347 -3.016 1.00 0.00 O ATOM 426 CB TRP B 28 14.709 4.971 -1.221 1.00 0.00 C ATOM 427 CG TRP B 28 14.728 4.331 0.133 1.00 0.00 C ATOM 428 CD1 TRP B 28 13.813 4.502 1.127 1.00 0.00 C ATOM 429 CD2 TRP B 28 15.715 3.433 0.646 1.00 0.00 C ATOM 430 NE1 TRP B 28 14.175 3.788 2.230 1.00 0.00 N ATOM 431 CE2 TRP B 28 15.341 3.115 1.962 1.00 0.00 C ATOM 432 CE3 TRP B 28 16.882 2.868 0.123 1.00 0.00 C ATOM 433 CZ2 TRP B 28 16.090 2.260 2.761 1.00 0.00 C ATOM 434 CZ3 TRP B 28 17.623 2.018 0.918 1.00 0.00 C ATOM 435 CH2 TRP B 28 17.225 1.722 2.224 1.00 0.00 C ATOM 0 H TRP B 28 14.000 7.180 -0.165 1.00 0.00 H new ATOM 0 HA TRP B 28 16.549 6.038 -1.063 1.00 0.00 H new ATOM 0 HB2 TRP B 28 13.677 5.167 -1.512 1.00 0.00 H new ATOM 0 HB3 TRP B 28 15.120 4.276 -1.953 1.00 0.00 H new ATOM 0 HD1 TRP B 28 12.927 5.116 1.052 1.00 0.00 H new ATOM 0 HE1 TRP B 28 13.663 3.759 3.112 1.00 0.00 H new ATOM 0 HE3 TRP B 28 17.198 3.093 -0.885 1.00 0.00 H new ATOM 0 HZ2 TRP B 28 15.786 2.029 3.771 1.00 0.00 H new ATOM 0 HZ3 TRP B 28 18.525 1.574 0.524 1.00 0.00 H new ATOM 0 HH2 TRP B 28 17.827 1.054 2.822 1.00 0.00 H new ATOM 446 N SER B 29 16.490 7.129 -3.261 1.00 0.00 N ATOM 447 CA SER B 29 16.486 7.745 -4.554 1.00 0.00 C ATOM 448 C SER B 29 17.573 7.128 -5.428 1.00 0.00 C ATOM 449 O SER B 29 18.637 7.721 -5.643 1.00 0.00 O ATOM 450 CB SER B 29 16.684 9.258 -4.396 1.00 0.00 C ATOM 451 OG SER B 29 15.684 9.815 -3.529 1.00 0.00 O ATOM 0 H SER B 29 17.414 6.865 -2.919 1.00 0.00 H new ATOM 0 HA SER B 29 15.528 7.573 -5.045 1.00 0.00 H new ATOM 0 HB2 SER B 29 17.676 9.459 -3.991 1.00 0.00 H new ATOM 0 HB3 SER B 29 16.635 9.740 -5.372 1.00 0.00 H new ATOM 0 HG SER B 29 15.829 10.780 -3.440 1.00 0.00 H new HETATM 457 N NH2 B 30 17.309 5.949 -5.924 1.00 0.00 N TER 460 NH2 B 30 HETATM 461 N PCA A 1 -14.201 5.041 -5.735 1.00 0.00 N HETATM 462 CA PCA A 1 -14.200 3.832 -4.891 1.00 0.00 C HETATM 463 CB PCA A 1 -15.336 2.959 -5.379 1.00 0.00 C HETATM 464 CG PCA A 1 -15.866 3.617 -6.641 1.00 0.00 C HETATM 465 CD PCA A 1 -15.053 4.898 -6.755 1.00 0.00 C HETATM 466 OE PCA A 1 -15.182 5.707 -7.674 1.00 0.00 O HETATM 467 C PCA A 1 -12.881 3.116 -5.039 1.00 0.00 C HETATM 468 O PCA A 1 -12.722 1.942 -4.705 1.00 0.00 O HETATM 0 H2 PCA A 1 -15.111 5.535 -5.633 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.331 4.078 -3.837 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.988 1.947 -5.585 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -16.118 2.880 -4.624 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.728 2.978 -7.513 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.933 3.826 -6.565 1.00 0.00 H new ATOM 474 N LEU A 2 -11.929 3.871 -5.476 1.00 0.00 N ATOM 475 CA LEU A 2 -10.605 3.368 -5.790 1.00 0.00 C ATOM 476 C LEU A 2 -9.819 3.030 -4.525 1.00 0.00 C ATOM 477 O LEU A 2 -9.036 2.075 -4.503 1.00 0.00 O ATOM 478 CB LEU A 2 -9.855 4.358 -6.675 1.00 0.00 C ATOM 479 CG LEU A 2 -10.538 4.729 -7.999 1.00 0.00 C ATOM 480 CD1 LEU A 2 -9.706 5.740 -8.763 1.00 0.00 C ATOM 481 CD2 LEU A 2 -10.787 3.491 -8.852 1.00 0.00 C ATOM 0 H LEU A 2 -12.036 4.873 -5.632 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.718 2.438 -6.348 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.691 5.273 -6.105 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.873 3.942 -6.900 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.503 5.179 -7.765 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.206 5.990 -9.698 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.587 6.642 -8.162 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.725 5.316 -8.978 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.272 3.783 -9.784 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.837 3.005 -9.074 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.431 2.799 -8.309 1.00 0.00 H new ATOM 493 N TYR A 3 -10.052 3.788 -3.466 1.00 0.00 N ATOM 494 CA TYR A 3 -9.421 3.503 -2.181 1.00 0.00 C ATOM 495 C TYR A 3 -9.971 2.218 -1.621 1.00 0.00 C ATOM 496 O TYR A 3 -9.229 1.361 -1.140 1.00 0.00 O ATOM 497 CB TYR A 3 -9.653 4.618 -1.178 1.00 0.00 C ATOM 498 CG TYR A 3 -8.854 5.871 -1.421 1.00 0.00 C ATOM 499 CD1 TYR A 3 -7.496 5.914 -1.133 1.00 0.00 C ATOM 500 CD2 TYR A 3 -9.451 7.011 -1.928 1.00 0.00 C ATOM 501 CE1 TYR A 3 -6.761 7.060 -1.349 1.00 0.00 C ATOM 502 CE2 TYR A 3 -8.724 8.159 -2.144 1.00 0.00 C ATOM 503 CZ TYR A 3 -7.382 8.177 -1.854 1.00 0.00 C ATOM 504 OH TYR A 3 -6.661 9.324 -2.056 1.00 0.00 O ATOM 0 H TYR A 3 -10.668 4.601 -3.467 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.348 3.417 -2.353 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -10.712 4.875 -1.182 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.419 4.244 -0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.009 5.037 -0.734 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.506 7.000 -2.158 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.705 7.080 -1.123 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.206 9.041 -2.539 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.248 10.020 -2.418 1.00 0.00 H new ATOM 514 N SER A 4 -11.270 2.115 -1.676 1.00 0.00 N ATOM 515 CA SER A 4 -12.001 0.942 -1.268 1.00 0.00 C ATOM 516 C SER A 4 -11.527 -0.291 -2.049 1.00 0.00 C ATOM 517 O SER A 4 -11.386 -1.376 -1.473 1.00 0.00 O ATOM 518 CB SER A 4 -13.467 1.193 -1.527 1.00 0.00 C ATOM 519 OG SER A 4 -13.840 2.465 -1.009 1.00 0.00 O ATOM 0 H SER A 4 -11.870 2.867 -2.016 1.00 0.00 H new ATOM 0 HA SER A 4 -11.831 0.748 -0.209 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.668 1.154 -2.598 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.067 0.411 -1.061 1.00 0.00 H new ATOM 0 HG SER A 4 -14.792 2.622 -1.182 1.00 0.00 H new ATOM 525 N ALA A 5 -11.275 -0.102 -3.349 1.00 0.00 N ATOM 526 CA ALA A 5 -10.762 -1.149 -4.210 1.00 0.00 C ATOM 527 C ALA A 5 -9.443 -1.666 -3.674 1.00 0.00 C ATOM 528 O ALA A 5 -9.309 -2.856 -3.414 1.00 0.00 O ATOM 529 CB ALA A 5 -10.601 -0.645 -5.639 1.00 0.00 C ATOM 0 H ALA A 5 -11.425 0.787 -3.826 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.480 -1.969 -4.222 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.215 -1.448 -6.267 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.568 -0.319 -6.021 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.904 0.193 -5.653 1.00 0.00 H new ATOM 535 N LEU A 6 -8.491 -0.758 -3.458 1.00 0.00 N ATOM 536 CA LEU A 6 -7.184 -1.123 -2.908 1.00 0.00 C ATOM 537 C LEU A 6 -7.342 -1.803 -1.553 1.00 0.00 C ATOM 538 O LEU A 6 -6.709 -2.832 -1.296 1.00 0.00 O ATOM 539 CB LEU A 6 -6.274 0.112 -2.766 1.00 0.00 C ATOM 540 CG LEU A 6 -4.905 -0.134 -2.099 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.060 -1.086 -2.917 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.168 1.170 -1.863 1.00 0.00 C ATOM 0 H LEU A 6 -8.600 0.237 -3.656 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.717 -1.819 -3.605 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.103 0.530 -3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.807 0.868 -2.189 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.091 -0.597 -1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.101 -1.239 -2.421 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.576 -2.041 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.892 -0.664 -3.908 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.207 0.965 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.005 1.673 -2.816 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.762 1.811 -1.211 1.00 0.00 H new ATOM 554 N ALA A 7 -8.207 -1.236 -0.718 1.00 0.00 N ATOM 555 CA ALA A 7 -8.476 -1.760 0.608 1.00 0.00 C ATOM 556 C ALA A 7 -8.922 -3.210 0.548 1.00 0.00 C ATOM 557 O ALA A 7 -8.326 -4.073 1.183 1.00 0.00 O ATOM 558 CB ALA A 7 -9.513 -0.905 1.327 1.00 0.00 C ATOM 0 H ALA A 7 -8.741 -0.397 -0.947 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.546 -1.721 1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.699 -1.316 2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.141 0.115 1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.441 -0.902 0.756 1.00 0.00 H new ATOM 564 N ASN A 8 -9.917 -3.480 -0.267 1.00 0.00 N ATOM 565 CA ASN A 8 -10.460 -4.823 -0.389 1.00 0.00 C ATOM 566 C ASN A 8 -9.467 -5.754 -1.048 1.00 0.00 C ATOM 567 O ASN A 8 -9.205 -6.839 -0.552 1.00 0.00 O ATOM 568 CB ASN A 8 -11.794 -4.825 -1.151 1.00 0.00 C ATOM 569 CG ASN A 8 -12.890 -4.075 -0.416 1.00 0.00 C ATOM 570 OD1 ASN A 8 -12.900 -4.009 0.810 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.817 -3.512 -1.137 1.00 0.00 N ATOM 0 H ASN A 8 -10.372 -2.786 -0.860 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.653 -5.188 0.620 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.647 -4.375 -2.133 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -12.112 -5.854 -1.316 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.575 -3.001 -0.685 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.785 -3.582 -2.154 1.00 0.00 H new ATOM 578 N LYS A 9 -8.869 -5.298 -2.123 1.00 0.00 N ATOM 579 CA LYS A 9 -7.914 -6.094 -2.879 1.00 0.00 C ATOM 580 C LYS A 9 -6.711 -6.502 -2.048 1.00 0.00 C ATOM 581 O LYS A 9 -6.333 -7.663 -2.048 1.00 0.00 O ATOM 582 CB LYS A 9 -7.497 -5.371 -4.169 1.00 0.00 C ATOM 583 CG LYS A 9 -8.597 -5.323 -5.229 1.00 0.00 C ATOM 584 CD LYS A 9 -8.227 -4.453 -6.434 1.00 0.00 C ATOM 585 CE LYS A 9 -6.971 -4.939 -7.141 1.00 0.00 C ATOM 586 NZ LYS A 9 -6.699 -4.166 -8.367 1.00 0.00 N ATOM 0 H LYS A 9 -9.027 -4.365 -2.504 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.417 -7.019 -3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.197 -4.352 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.623 -5.869 -4.588 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.810 -6.336 -5.570 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.512 -4.940 -4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.057 -4.445 -7.140 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.079 -3.425 -6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.120 -4.860 -6.465 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.081 -5.994 -7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.835 -4.527 -8.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.500 -4.262 -9.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.569 -3.163 -8.124 1.00 0.00 H new ATOM 600 N CYS A 10 -6.153 -5.584 -1.309 1.00 0.00 N ATOM 601 CA CYS A 10 -4.978 -5.887 -0.507 1.00 0.00 C ATOM 602 C CYS A 10 -5.363 -6.730 0.693 1.00 0.00 C ATOM 603 O CYS A 10 -4.573 -7.544 1.171 1.00 0.00 O ATOM 604 CB CYS A 10 -4.309 -4.609 -0.036 1.00 0.00 C ATOM 605 SG CYS A 10 -2.621 -4.856 0.593 1.00 0.00 S ATOM 0 H CYS A 10 -6.483 -4.621 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.277 -6.445 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.279 -3.899 -0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.917 -4.159 0.749 1.00 0.00 H new ATOM 610 N CYS A 11 -6.585 -6.569 1.147 1.00 0.00 N ATOM 611 CA CYS A 11 -7.038 -7.292 2.297 1.00 0.00 C ATOM 612 C CYS A 11 -7.328 -8.744 1.926 1.00 0.00 C ATOM 613 O CYS A 11 -7.129 -9.659 2.740 1.00 0.00 O ATOM 614 CB CYS A 11 -8.274 -6.632 2.899 1.00 0.00 C ATOM 615 SG CYS A 11 -8.626 -7.159 4.602 1.00 0.00 S ATOM 0 H CYS A 11 -7.276 -5.943 0.734 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.249 -7.276 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.142 -5.550 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.137 -6.857 2.272 1.00 0.00 H new ATOM 620 N HIS A 12 -7.780 -8.972 0.701 1.00 0.00 N ATOM 621 CA HIS A 12 -8.069 -10.323 0.260 1.00 0.00 C ATOM 622 C HIS A 12 -6.844 -10.994 -0.332 1.00 0.00 C ATOM 623 O HIS A 12 -6.373 -11.998 0.185 1.00 0.00 O ATOM 624 CB HIS A 12 -9.239 -10.369 -0.729 1.00 0.00 C ATOM 625 CG HIS A 12 -10.589 -10.108 -0.119 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.126 -8.966 0.360 1.00 0.00 N flip ATOM 627 CD2 HIS A 12 -11.564 -11.065 0.018 1.00 0.00 C flip ATOM 628 CE1 HIS A 12 -12.426 -9.213 0.790 1.00 0.00 C flip ATOM 629 NE2 HIS A 12 -12.637 -10.494 0.560 1.00 0.00 N flip ATOM 0 H HIS A 12 -7.952 -8.247 0.005 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.365 -10.881 1.149 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.062 -9.634 -1.514 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.255 -11.349 -1.207 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.653 -8.063 0.400 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.475 -12.103 -0.266 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.117 -8.504 1.222 1.00 0.00 H new ATOM 637 N VAL A 13 -6.316 -10.430 -1.390 1.00 0.00 N ATOM 638 CA VAL A 13 -5.185 -11.034 -2.074 1.00 0.00 C ATOM 639 C VAL A 13 -3.868 -10.363 -1.717 1.00 0.00 C ATOM 640 O VAL A 13 -2.868 -11.027 -1.406 1.00 0.00 O ATOM 641 CB VAL A 13 -5.386 -11.097 -3.615 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.496 -12.064 -3.947 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.711 -9.734 -4.229 1.00 0.00 C ATOM 0 H VAL A 13 -6.645 -9.556 -1.800 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.133 -12.062 -1.715 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.441 -11.433 -4.042 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.632 -12.104 -5.028 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.237 -13.056 -3.577 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.421 -11.731 -3.477 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.840 -9.842 -5.306 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.631 -9.347 -3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.894 -9.041 -4.029 1.00 0.00 H new ATOM 653 N GLY A 14 -3.867 -9.082 -1.769 1.00 0.00 N ATOM 654 CA GLY A 14 -2.714 -8.324 -1.426 1.00 0.00 C ATOM 655 C GLY A 14 -2.526 -7.193 -2.367 1.00 0.00 C ATOM 656 O GLY A 14 -3.271 -7.068 -3.352 1.00 0.00 O ATOM 0 H GLY A 14 -4.671 -8.522 -2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.813 -7.944 -0.409 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.833 -8.966 -1.442 1.00 0.00 H new ATOM 660 N CYS A 15 -1.587 -6.363 -2.084 1.00 0.00 N ATOM 661 CA CYS A 15 -1.347 -5.220 -2.892 1.00 0.00 C ATOM 662 C CYS A 15 0.108 -4.977 -3.071 1.00 0.00 C ATOM 663 O CYS A 15 0.935 -5.350 -2.224 1.00 0.00 O ATOM 664 CB CYS A 15 -2.007 -3.989 -2.292 1.00 0.00 C ATOM 665 SG CYS A 15 -1.518 -3.610 -0.562 1.00 0.00 S ATOM 0 H CYS A 15 -0.961 -6.457 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.784 -5.416 -3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.771 -3.128 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.088 -4.122 -2.327 1.00 0.00 H new ATOM 670 N THR A 16 0.424 -4.371 -4.158 1.00 0.00 N ATOM 671 CA THR A 16 1.740 -4.020 -4.467 1.00 0.00 C ATOM 672 C THR A 16 2.043 -2.674 -3.856 1.00 0.00 C ATOM 673 O THR A 16 1.174 -1.819 -3.765 1.00 0.00 O ATOM 674 CB THR A 16 1.941 -4.027 -5.984 1.00 0.00 C ATOM 675 OG1 THR A 16 0.785 -3.460 -6.618 1.00 0.00 O ATOM 676 CG2 THR A 16 2.176 -5.441 -6.492 1.00 0.00 C ATOM 0 H THR A 16 -0.255 -4.103 -4.871 1.00 0.00 H new ATOM 0 HA THR A 16 2.437 -4.747 -4.050 1.00 0.00 H new ATOM 0 HB THR A 16 2.821 -3.431 -6.226 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.911 -3.461 -7.590 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.316 -5.421 -7.573 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.066 -5.855 -6.018 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.314 -6.063 -6.250 1.00 0.00 H new ATOM 684 N LYS A 17 3.248 -2.494 -3.424 1.00 0.00 N ATOM 685 CA LYS A 17 3.656 -1.275 -2.721 1.00 0.00 C ATOM 686 C LYS A 17 3.529 -0.055 -3.645 1.00 0.00 C ATOM 687 O LYS A 17 3.206 1.033 -3.196 1.00 0.00 O ATOM 688 CB LYS A 17 5.072 -1.456 -2.183 1.00 0.00 C ATOM 689 CG LYS A 17 5.391 -0.716 -0.888 1.00 0.00 C ATOM 690 CD LYS A 17 4.560 -1.277 0.270 1.00 0.00 C ATOM 691 CE LYS A 17 4.976 -0.707 1.621 1.00 0.00 C ATOM 692 NZ LYS A 17 6.375 -1.045 1.957 1.00 0.00 N ATOM 0 H LYS A 17 3.996 -3.178 -3.538 1.00 0.00 H new ATOM 0 HA LYS A 17 2.996 -1.093 -1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.246 -2.520 -2.023 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.776 -1.129 -2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.453 -0.811 -0.660 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.185 0.347 -1.010 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.507 -1.057 0.096 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.660 -2.362 0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.857 0.376 1.609 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.314 -1.092 2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.546 -0.852 2.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.545 -2.053 1.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.020 -0.469 1.379 1.00 0.00 H new ATOM 706 N ARG A 18 3.715 -0.277 -4.949 1.00 0.00 N ATOM 707 CA ARG A 18 3.501 0.766 -5.969 1.00 0.00 C ATOM 708 C ARG A 18 2.032 1.162 -6.033 1.00 0.00 C ATOM 709 O ARG A 18 1.696 2.274 -6.396 1.00 0.00 O ATOM 710 CB ARG A 18 3.959 0.273 -7.342 1.00 0.00 C ATOM 711 CG ARG A 18 5.460 0.303 -7.546 1.00 0.00 C ATOM 712 CD ARG A 18 5.945 1.704 -7.915 1.00 0.00 C ATOM 713 NE ARG A 18 5.468 2.107 -9.247 1.00 0.00 N ATOM 714 CZ ARG A 18 5.584 3.336 -9.780 1.00 0.00 C ATOM 715 NH1 ARG A 18 6.070 4.343 -9.062 1.00 0.00 N ATOM 716 NH2 ARG A 18 5.189 3.553 -11.022 1.00 0.00 N ATOM 0 H ARG A 18 4.015 -1.174 -5.330 1.00 0.00 H new ATOM 0 HA ARG A 18 4.090 1.639 -5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.605 -0.748 -7.485 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.487 0.885 -8.111 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.959 -0.028 -6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.736 -0.398 -8.334 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.595 2.419 -7.170 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.034 1.730 -7.894 1.00 0.00 H new ATOM 0 HE ARG A 18 5.010 1.394 -9.814 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.360 4.188 -8.096 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.154 5.271 -9.477 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.797 2.789 -11.573 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.276 4.484 -11.429 1.00 0.00 H new ATOM 730 N SER A 19 1.180 0.257 -5.628 1.00 0.00 N ATOM 731 CA SER A 19 -0.239 0.461 -5.651 1.00 0.00 C ATOM 732 C SER A 19 -0.648 1.361 -4.490 1.00 0.00 C ATOM 733 O SER A 19 -1.392 2.321 -4.676 1.00 0.00 O ATOM 734 CB SER A 19 -0.947 -0.897 -5.598 1.00 0.00 C ATOM 735 OG SER A 19 -2.354 -0.791 -5.614 1.00 0.00 O ATOM 0 H SER A 19 1.460 -0.655 -5.268 1.00 0.00 H new ATOM 0 HA SER A 19 -0.534 0.959 -6.574 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.625 -1.501 -6.446 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.639 -1.425 -4.696 1.00 0.00 H new ATOM 0 HG SER A 19 -2.750 -1.687 -5.580 1.00 0.00 H new ATOM 741 N LEU A 20 -0.119 1.099 -3.290 1.00 0.00 N ATOM 742 CA LEU A 20 -0.457 1.969 -2.157 1.00 0.00 C ATOM 743 C LEU A 20 0.193 3.300 -2.355 1.00 0.00 C ATOM 744 O LEU A 20 -0.333 4.313 -1.930 1.00 0.00 O ATOM 745 CB LEU A 20 -0.088 1.433 -0.754 1.00 0.00 C ATOM 746 CG LEU A 20 -0.444 -0.011 -0.395 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.586 -0.970 -0.920 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.567 -0.166 1.095 1.00 0.00 C ATOM 0 H LEU A 20 0.516 0.329 -3.081 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.545 2.028 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.989 1.547 -0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.563 2.082 -0.018 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.402 -0.243 -0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.306 -1.988 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.642 -0.885 -2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.558 -0.733 -0.487 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.821 -1.199 1.334 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.381 0.093 1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.350 0.495 1.466 1.00 0.00 H new ATOM 760 N ALA A 21 1.314 3.283 -3.031 1.00 0.00 N ATOM 761 CA ALA A 21 2.053 4.492 -3.358 1.00 0.00 C ATOM 762 C ALA A 21 1.247 5.369 -4.295 1.00 0.00 C ATOM 763 O ALA A 21 1.245 6.587 -4.166 1.00 0.00 O ATOM 764 CB ALA A 21 3.393 4.152 -3.983 1.00 0.00 C ATOM 0 H ALA A 21 1.749 2.427 -3.376 1.00 0.00 H new ATOM 0 HA ALA A 21 2.233 5.040 -2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.928 5.072 -4.219 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.981 3.560 -3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.233 3.580 -4.897 1.00 0.00 H new ATOM 770 N ARG A 22 0.545 4.732 -5.213 1.00 0.00 N ATOM 771 CA ARG A 22 -0.292 5.410 -6.189 1.00 0.00 C ATOM 772 C ARG A 22 -1.440 6.165 -5.501 1.00 0.00 C ATOM 773 O ARG A 22 -1.935 7.180 -5.998 1.00 0.00 O ATOM 774 CB ARG A 22 -0.845 4.381 -7.185 1.00 0.00 C ATOM 775 CG ARG A 22 -1.728 4.939 -8.299 1.00 0.00 C ATOM 776 CD ARG A 22 -0.968 5.868 -9.253 1.00 0.00 C ATOM 777 NE ARG A 22 -0.625 7.174 -8.653 1.00 0.00 N ATOM 778 CZ ARG A 22 0.571 7.777 -8.711 1.00 0.00 C ATOM 779 NH1 ARG A 22 1.620 7.143 -9.216 1.00 0.00 N ATOM 780 NH2 ARG A 22 0.715 9.006 -8.225 1.00 0.00 N ATOM 0 H ARG A 22 0.539 3.716 -5.304 1.00 0.00 H new ATOM 0 HA ARG A 22 0.312 6.143 -6.723 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.005 3.858 -7.641 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.419 3.639 -6.630 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.154 4.112 -8.867 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.562 5.484 -7.856 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.052 5.374 -9.576 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.573 6.034 -10.145 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.366 7.661 -8.149 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.521 6.189 -9.564 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.527 7.609 -9.257 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.083 9.487 -7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.623 9.468 -8.267 1.00 0.00 H new ATOM 794 N PHE A 23 -1.852 5.674 -4.373 1.00 0.00 N ATOM 795 CA PHE A 23 -2.918 6.306 -3.636 1.00 0.00 C ATOM 796 C PHE A 23 -2.394 7.209 -2.543 1.00 0.00 C ATOM 797 O PHE A 23 -2.661 8.406 -2.550 1.00 0.00 O ATOM 798 CB PHE A 23 -3.916 5.277 -3.105 1.00 0.00 C ATOM 799 CG PHE A 23 -4.693 4.601 -4.198 1.00 0.00 C ATOM 800 CD1 PHE A 23 -5.834 5.187 -4.702 1.00 0.00 C ATOM 801 CD2 PHE A 23 -4.275 3.395 -4.731 1.00 0.00 C ATOM 802 CE1 PHE A 23 -6.546 4.588 -5.711 1.00 0.00 C ATOM 803 CE2 PHE A 23 -4.984 2.786 -5.746 1.00 0.00 C ATOM 804 CZ PHE A 23 -6.122 3.384 -6.238 1.00 0.00 C ATOM 0 H PHE A 23 -1.469 4.835 -3.936 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.458 6.947 -4.333 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.381 4.524 -2.527 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.610 5.769 -2.423 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.172 6.130 -4.298 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.382 2.924 -4.348 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.439 5.059 -6.093 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.647 1.844 -6.153 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.681 2.913 -7.033 1.00 0.00 H new ATOM 814 N CYS A 24 -1.636 6.628 -1.654 1.00 0.00 N ATOM 815 CA CYS A 24 -1.038 7.292 -0.483 1.00 0.00 C ATOM 816 C CYS A 24 -2.089 8.098 0.332 1.00 0.00 C ATOM 817 O CYS A 24 -2.931 7.516 1.017 1.00 0.00 O ATOM 818 CB CYS A 24 0.190 8.150 -0.891 1.00 0.00 C ATOM 819 SG CYS A 24 1.112 8.907 0.509 1.00 0.00 S ATOM 0 H CYS A 24 -1.396 5.638 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.673 6.514 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.877 7.525 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.147 8.945 -1.556 1.00 0.00 H new HETATM 824 N NH2 A 25 -2.087 9.413 0.221 1.00 0.00 N TER 827 NH2 A 25