USER MOD reduce.3.24.130724 H: found=0, std=0, add=601, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 603 hydrogens (32 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 14 HIS HE2 : A 14 HIS NE2 : A 80 HECFE :(H bumps) USER MOD NoAdj-H: A 80 HEC HAC : A 80 HEC CAC : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 80 HEC HAB : A 80 HEC CAB : A 10 CYS SG :(H bumps) USER MOD NoAdj-H: A 80 HEC H2D : A 80 HEC O2D : A 80 HEC CGD :(short bond) USER MOD NoAdj-H: A 80 HEC H2A : A 80 HEC O2A : A 80 HEC CGA :(short bond) USER MOD Set 1.1: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 70 LYS NZ :NH3+ -174:sc= 0.0665 (180deg=-0.0275) USER MOD Set 2.1: A 59 ASN : amide:sc= -0.167! X(o=-0.17!,f=-0.14) USER MOD Set 2.2: A 63 LYS NZ :NH3+ 159:sc= 0 (180deg=0) USER MOD Set 3.1: A 44 TYR OH : rot 152:sc= 0 USER MOD Set 3.2: A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: A 57 MET CE :methyl 169:sc= -2.59 (180deg=-3.87) USER MOD Set 4.1: A 41 MET CE :methyl -177:sc= -2.41 (180deg=-2.45) USER MOD Set 4.2: A 76 MET CE :methyl -171:sc= -0.0617 (180deg=-0.188) USER MOD Set 5.1: A 27 LYS NZ :NH3+ -151:sc= 0.901 (180deg=-0.808) USER MOD Set 5.2: A 32 GLN : amide:sc= 3.21 K(o=5.2,f=-1.9) USER MOD Set 5.3: A 40 LYS NZ :NH3+ -133:sc= 1.11 (180deg=0.217) USER MOD Single : A 1 ALA N :NH3+ -120:sc= 2.37 (180deg=-1.35) USER MOD Single : A 7 TYR OH : rot -169:sc= 0.887 USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= -0.0183 (180deg=-0.146) USER MOD Single : A 9 SER OG : rot -74:sc= 0.741 USER MOD Single : A 19 SER OG : rot 180:sc= 0.0889 USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= 1.09 (180deg=0.39) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= 0.539 (180deg=0.253) USER MOD Single : A 39 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0633) USER MOD Single : A 42 LYS NZ :NH3+ -148:sc= 0.381 (180deg=0.0673) USER MOD Single : A 48 SER OG : rot 180:sc= 0.0761 USER MOD Single : A 49 TYR OH : rot 147:sc= 1.23 USER MOD Single : A 56 MET CE :methyl -175:sc=-0.00233 (180deg=-0.0697) USER MOD Single : A 58 THR OG1 : rot -70:sc= 1.17 USER MOD Single : A 62 LYS NZ :NH3+ -158:sc= -0.0291 (180deg=-0.807) USER MOD Single : A 65 SER OG : rot 180:sc= 0.0177 USER MOD Single : A 75 TYR OH : rot -145:sc= 0.812 USER MOD Single : A 77 SER OG : rot -40:sc= 0.281 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.084 -13.534 -6.099 1.00 0.00 N ATOM 2 CA ALA A 1 0.289 -13.242 -6.548 1.00 0.00 C ATOM 3 C ALA A 1 1.133 -12.896 -5.326 1.00 0.00 C ATOM 4 O ALA A 1 0.595 -12.951 -4.224 1.00 0.00 O ATOM 5 CB ALA A 1 0.334 -12.152 -7.626 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.337 -14.507 -6.366 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.140 -13.433 -5.065 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.745 -12.869 -6.548 1.00 0.00 H new ATOM 0 HA ALA A 1 0.706 -14.126 -7.030 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.368 -11.975 -7.922 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.241 -12.474 -8.494 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.093 -11.231 -7.230 1.00 0.00 H new ATOM 13 N ASP A 2 2.406 -12.531 -5.501 1.00 0.00 N ATOM 14 CA ASP A 2 3.345 -12.320 -4.400 1.00 0.00 C ATOM 15 C ASP A 2 3.426 -10.892 -3.869 1.00 0.00 C ATOM 16 O ASP A 2 4.419 -10.538 -3.238 1.00 0.00 O ATOM 17 CB ASP A 2 4.738 -12.793 -4.849 1.00 0.00 C ATOM 18 CG ASP A 2 5.402 -11.851 -5.860 1.00 0.00 C ATOM 19 OD1 ASP A 2 4.675 -11.029 -6.466 1.00 0.00 O ATOM 20 OD2 ASP A 2 6.633 -11.982 -6.022 1.00 0.00 O ATOM 0 H ASP A 2 2.816 -12.372 -6.421 1.00 0.00 H new ATOM 0 HA ASP A 2 2.964 -12.903 -3.561 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.381 -12.888 -3.974 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.652 -13.786 -5.290 1.00 0.00 H new ATOM 25 N GLY A 3 2.421 -10.060 -4.134 1.00 0.00 N ATOM 26 CA GLY A 3 2.415 -8.663 -3.720 1.00 0.00 C ATOM 27 C GLY A 3 3.351 -7.826 -4.597 1.00 0.00 C ATOM 28 O GLY A 3 2.923 -6.868 -5.237 1.00 0.00 O ATOM 0 H GLY A 3 1.584 -10.340 -4.645 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.402 -8.266 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.724 -8.588 -2.677 1.00 0.00 H new ATOM 32 N ALA A 4 4.629 -8.208 -4.655 1.00 0.00 N ATOM 33 CA ALA A 4 5.658 -7.547 -5.447 1.00 0.00 C ATOM 34 C ALA A 4 5.172 -7.311 -6.881 1.00 0.00 C ATOM 35 O ALA A 4 5.383 -6.237 -7.438 1.00 0.00 O ATOM 36 CB ALA A 4 6.952 -8.364 -5.422 1.00 0.00 C ATOM 0 H ALA A 4 4.983 -9.011 -4.135 1.00 0.00 H new ATOM 0 HA ALA A 4 5.866 -6.572 -5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.713 -7.859 -6.018 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.301 -8.461 -4.394 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.765 -9.355 -5.837 1.00 0.00 H new ATOM 42 N ALA A 5 4.501 -8.311 -7.466 1.00 0.00 N ATOM 43 CA ALA A 5 3.923 -8.225 -8.802 1.00 0.00 C ATOM 44 C ALA A 5 3.089 -6.949 -8.985 1.00 0.00 C ATOM 45 O ALA A 5 3.239 -6.250 -9.983 1.00 0.00 O ATOM 46 CB ALA A 5 3.079 -9.475 -9.070 1.00 0.00 C ATOM 0 H ALA A 5 4.345 -9.212 -7.014 1.00 0.00 H new ATOM 0 HA ALA A 5 4.736 -8.174 -9.527 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.645 -9.414 -10.068 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.710 -10.361 -9.002 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.281 -9.540 -8.331 1.00 0.00 H new ATOM 52 N LEU A 6 2.202 -6.644 -8.035 1.00 0.00 N ATOM 53 CA LEU A 6 1.355 -5.483 -8.034 1.00 0.00 C ATOM 54 C LEU A 6 2.196 -4.241 -7.746 1.00 0.00 C ATOM 55 O LEU A 6 2.095 -3.222 -8.433 1.00 0.00 O ATOM 56 CB LEU A 6 0.360 -5.704 -6.902 1.00 0.00 C ATOM 57 CG LEU A 6 -0.752 -6.704 -7.223 1.00 0.00 C ATOM 58 CD1 LEU A 6 -0.303 -8.110 -7.640 1.00 0.00 C ATOM 59 CD2 LEU A 6 -1.610 -6.817 -5.965 1.00 0.00 C ATOM 0 H LEU A 6 2.060 -7.235 -7.216 1.00 0.00 H new ATOM 0 HA LEU A 6 0.854 -5.339 -8.991 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.901 -6.051 -6.022 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.093 -4.747 -6.641 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.277 -6.318 -8.097 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.179 -8.727 -7.841 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.309 -8.045 -8.539 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.280 -8.559 -6.836 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.423 -7.522 -6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.996 -7.170 -5.136 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.025 -5.840 -5.718 1.00 0.00 H new ATOM 71 N TYR A 7 3.025 -4.353 -6.703 1.00 0.00 N ATOM 72 CA TYR A 7 3.859 -3.293 -6.161 1.00 0.00 C ATOM 73 C TYR A 7 4.617 -2.474 -7.213 1.00 0.00 C ATOM 74 O TYR A 7 4.882 -1.294 -6.988 1.00 0.00 O ATOM 75 CB TYR A 7 4.804 -3.876 -5.110 1.00 0.00 C ATOM 76 CG TYR A 7 5.526 -2.812 -4.322 1.00 0.00 C ATOM 77 CD1 TYR A 7 4.837 -2.074 -3.342 1.00 0.00 C ATOM 78 CD2 TYR A 7 6.832 -2.447 -4.690 1.00 0.00 C ATOM 79 CE1 TYR A 7 5.426 -0.925 -2.790 1.00 0.00 C ATOM 80 CE2 TYR A 7 7.416 -1.303 -4.133 1.00 0.00 C ATOM 81 CZ TYR A 7 6.696 -0.516 -3.223 1.00 0.00 C ATOM 82 OH TYR A 7 7.204 0.672 -2.808 1.00 0.00 O ATOM 0 H TYR A 7 3.133 -5.231 -6.194 1.00 0.00 H new ATOM 0 HA TYR A 7 3.186 -2.572 -5.697 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.236 -4.506 -4.426 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.535 -4.518 -5.601 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.858 -2.390 -3.015 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.383 -3.046 -5.400 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.903 -0.358 -2.034 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.424 -1.026 -4.405 1.00 0.00 H new ATOM 0 HH TYR A 7 8.002 0.888 -3.334 1.00 0.00 H new ATOM 92 N LYS A 8 4.963 -3.062 -8.362 1.00 0.00 N ATOM 93 CA LYS A 8 5.618 -2.404 -9.463 1.00 0.00 C ATOM 94 C LYS A 8 5.000 -1.031 -9.771 1.00 0.00 C ATOM 95 O LYS A 8 5.718 -0.087 -10.086 1.00 0.00 O ATOM 96 CB LYS A 8 5.506 -3.356 -10.653 1.00 0.00 C ATOM 97 CG LYS A 8 6.115 -4.757 -10.471 1.00 0.00 C ATOM 98 CD LYS A 8 7.597 -4.741 -10.068 1.00 0.00 C ATOM 99 CE LYS A 8 8.119 -6.159 -9.800 1.00 0.00 C ATOM 100 NZ LYS A 8 7.977 -7.041 -10.972 1.00 0.00 N ATOM 0 H LYS A 8 4.781 -4.049 -8.544 1.00 0.00 H new ATOM 0 HA LYS A 8 6.660 -2.195 -9.222 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.450 -3.472 -10.899 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.984 -2.885 -11.512 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.547 -5.294 -9.711 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.007 -5.314 -11.402 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.186 -4.278 -10.860 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.726 -4.129 -9.175 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.169 -6.108 -9.512 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.578 -6.589 -8.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.478 -7.935 -10.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.969 -7.235 -11.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.384 -6.575 -11.808 1.00 0.00 H new ATOM 114 N SER A 9 3.673 -0.913 -9.669 1.00 0.00 N ATOM 115 CA SER A 9 2.969 0.352 -9.861 1.00 0.00 C ATOM 116 C SER A 9 3.344 1.358 -8.761 1.00 0.00 C ATOM 117 O SER A 9 3.732 2.503 -8.994 1.00 0.00 O ATOM 118 CB SER A 9 1.458 0.064 -9.795 1.00 0.00 C ATOM 119 OG SER A 9 1.119 -0.693 -8.643 1.00 0.00 O ATOM 0 H SER A 9 3.057 -1.696 -9.450 1.00 0.00 H new ATOM 0 HA SER A 9 3.245 0.783 -10.823 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.908 1.005 -9.787 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.151 -0.477 -10.690 1.00 0.00 H new ATOM 0 HG SER A 9 1.411 -1.621 -8.763 1.00 0.00 H new ATOM 125 N CYS A 10 3.202 0.862 -7.539 1.00 0.00 N ATOM 126 CA CYS A 10 3.331 1.482 -6.236 1.00 0.00 C ATOM 127 C CYS A 10 4.687 2.147 -6.073 1.00 0.00 C ATOM 128 O CYS A 10 4.800 3.200 -5.435 1.00 0.00 O ATOM 129 CB CYS A 10 3.139 0.348 -5.237 1.00 0.00 C ATOM 130 SG CYS A 10 2.201 0.631 -3.766 1.00 0.00 S ATOM 0 H CYS A 10 2.960 -0.123 -7.431 1.00 0.00 H new ATOM 0 HA CYS A 10 2.599 2.276 -6.089 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.670 -0.480 -5.769 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.130 0.010 -4.932 1.00 0.00 H new ATOM 135 N ILE A 11 5.707 1.528 -6.686 1.00 0.00 N ATOM 136 CA ILE A 11 7.061 2.060 -6.738 1.00 0.00 C ATOM 137 C ILE A 11 7.015 3.556 -7.054 1.00 0.00 C ATOM 138 O ILE A 11 7.764 4.329 -6.459 1.00 0.00 O ATOM 139 CB ILE A 11 7.923 1.313 -7.780 1.00 0.00 C ATOM 140 CG1 ILE A 11 8.233 -0.113 -7.294 1.00 0.00 C ATOM 141 CG2 ILE A 11 9.242 2.051 -8.075 1.00 0.00 C ATOM 142 CD1 ILE A 11 9.006 -0.958 -8.311 1.00 0.00 C ATOM 0 H ILE A 11 5.605 0.632 -7.163 1.00 0.00 H new ATOM 0 HA ILE A 11 7.525 1.911 -5.763 1.00 0.00 H new ATOM 0 HB ILE A 11 7.345 1.272 -8.703 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.810 -0.055 -6.371 1.00 0.00 H new ATOM 0 HG13 ILE A 11 7.297 -0.617 -7.054 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.816 1.490 -8.813 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.023 3.045 -8.465 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.822 2.141 -7.156 1.00 0.00 H new ATOM 0 HD11 ILE A 11 9.187 -1.950 -7.897 1.00 0.00 H new ATOM 0 HD12 ILE A 11 8.423 -1.048 -9.227 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.959 -0.478 -8.533 1.00 0.00 H new ATOM 154 N GLY A 12 6.120 3.950 -7.971 1.00 0.00 N ATOM 155 CA GLY A 12 5.920 5.326 -8.394 1.00 0.00 C ATOM 156 C GLY A 12 5.922 6.328 -7.238 1.00 0.00 C ATOM 157 O GLY A 12 6.444 7.428 -7.403 1.00 0.00 O ATOM 0 H GLY A 12 5.501 3.294 -8.447 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.704 5.598 -9.101 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.972 5.400 -8.926 1.00 0.00 H new ATOM 161 N CYS A 13 5.343 5.969 -6.084 1.00 0.00 N ATOM 162 CA CYS A 13 5.291 6.863 -4.929 1.00 0.00 C ATOM 163 C CYS A 13 6.109 6.331 -3.759 1.00 0.00 C ATOM 164 O CYS A 13 6.700 7.125 -3.034 1.00 0.00 O ATOM 165 CB CYS A 13 3.849 7.059 -4.469 1.00 0.00 C ATOM 166 SG CYS A 13 2.852 8.184 -5.485 1.00 0.00 S ATOM 0 H CYS A 13 4.904 5.061 -5.930 1.00 0.00 H new ATOM 0 HA CYS A 13 5.717 7.814 -5.248 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.358 6.086 -4.446 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.860 7.435 -3.446 1.00 0.00 H new ATOM 171 N HIS A 14 6.123 5.012 -3.547 1.00 0.00 N ATOM 172 CA HIS A 14 6.770 4.406 -2.387 1.00 0.00 C ATOM 173 C HIS A 14 8.239 4.014 -2.613 1.00 0.00 C ATOM 174 O HIS A 14 8.953 3.733 -1.648 1.00 0.00 O ATOM 175 CB HIS A 14 5.901 3.237 -1.921 1.00 0.00 C ATOM 176 CG HIS A 14 4.612 3.668 -1.275 1.00 0.00 C ATOM 177 ND1 HIS A 14 4.568 4.169 0.012 1.00 0.00 N ATOM 178 CD2 HIS A 14 3.313 3.702 -1.720 1.00 0.00 C ATOM 179 CE1 HIS A 14 3.281 4.388 0.310 1.00 0.00 C ATOM 180 NE2 HIS A 14 2.448 4.086 -0.690 1.00 0.00 N ATOM 0 H HIS A 14 5.686 4.338 -4.175 1.00 0.00 H new ATOM 0 HA HIS A 14 6.839 5.155 -1.598 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.675 2.600 -2.776 1.00 0.00 H new ATOM 0 HB3 HIS A 14 6.468 2.632 -1.214 1.00 0.00 H new ATOM 0 HD1 HIS A 14 5.367 4.340 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.002 3.465 -2.727 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.949 4.771 1.264 1.00 0.00 H new ATOM 188 N GLY A 15 8.728 4.044 -3.856 1.00 0.00 N ATOM 189 CA GLY A 15 10.112 3.722 -4.185 1.00 0.00 C ATOM 190 C GLY A 15 10.344 2.224 -4.364 1.00 0.00 C ATOM 191 O GLY A 15 9.435 1.419 -4.183 1.00 0.00 O ATOM 0 H GLY A 15 8.165 4.296 -4.668 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.393 4.241 -5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.765 4.094 -3.395 1.00 0.00 H new ATOM 195 N ALA A 16 11.581 1.860 -4.723 1.00 0.00 N ATOM 196 CA ALA A 16 12.000 0.490 -5.007 1.00 0.00 C ATOM 197 C ALA A 16 11.528 -0.510 -3.950 1.00 0.00 C ATOM 198 O ALA A 16 10.882 -1.497 -4.289 1.00 0.00 O ATOM 199 CB ALA A 16 13.523 0.443 -5.167 1.00 0.00 C ATOM 0 H ALA A 16 12.339 2.535 -4.826 1.00 0.00 H new ATOM 0 HA ALA A 16 11.524 0.187 -5.940 1.00 0.00 H new ATOM 0 HB1 ALA A 16 13.835 -0.580 -5.379 1.00 0.00 H new ATOM 0 HB2 ALA A 16 13.823 1.092 -5.990 1.00 0.00 H new ATOM 0 HB3 ALA A 16 13.996 0.783 -4.246 1.00 0.00 H new ATOM 205 N ASP A 17 11.872 -0.269 -2.681 1.00 0.00 N ATOM 206 CA ASP A 17 11.448 -1.137 -1.589 1.00 0.00 C ATOM 207 C ASP A 17 10.031 -0.716 -1.194 1.00 0.00 C ATOM 208 O ASP A 17 9.057 -1.346 -1.606 1.00 0.00 O ATOM 209 CB ASP A 17 12.439 -1.061 -0.414 1.00 0.00 C ATOM 210 CG ASP A 17 13.830 -1.588 -0.751 1.00 0.00 C ATOM 211 OD1 ASP A 17 13.910 -2.633 -1.431 1.00 0.00 O ATOM 212 OD2 ASP A 17 14.795 -0.926 -0.309 1.00 0.00 O ATOM 0 H ASP A 17 12.444 0.523 -2.389 1.00 0.00 H new ATOM 0 HA ASP A 17 11.438 -2.182 -1.899 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.522 -0.025 -0.087 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.038 -1.629 0.425 1.00 0.00 H new ATOM 217 N GLY A 18 9.946 0.348 -0.391 1.00 0.00 N ATOM 218 CA GLY A 18 8.727 0.995 0.074 1.00 0.00 C ATOM 219 C GLY A 18 9.081 2.031 1.148 1.00 0.00 C ATOM 220 O GLY A 18 8.361 2.203 2.135 1.00 0.00 O ATOM 0 H GLY A 18 10.782 0.806 -0.028 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.217 1.478 -0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.040 0.253 0.481 1.00 0.00 H new ATOM 224 N SER A 19 10.227 2.691 0.957 1.00 0.00 N ATOM 225 CA SER A 19 10.908 3.530 1.924 1.00 0.00 C ATOM 226 C SER A 19 10.762 5.037 1.720 1.00 0.00 C ATOM 227 O SER A 19 10.893 5.769 2.699 1.00 0.00 O ATOM 228 CB SER A 19 12.392 3.142 1.857 1.00 0.00 C ATOM 229 OG SER A 19 12.724 2.705 0.543 1.00 0.00 O ATOM 0 H SER A 19 10.726 2.646 0.069 1.00 0.00 H new ATOM 0 HA SER A 19 10.446 3.352 2.895 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.012 3.995 2.133 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.602 2.350 2.576 1.00 0.00 H new ATOM 0 HG SER A 19 13.673 2.461 0.509 1.00 0.00 H new ATOM 235 N LYS A 20 10.564 5.537 0.496 1.00 0.00 N ATOM 236 CA LYS A 20 10.509 6.989 0.337 1.00 0.00 C ATOM 237 C LYS A 20 9.183 7.550 0.854 1.00 0.00 C ATOM 238 O LYS A 20 8.133 6.920 0.729 1.00 0.00 O ATOM 239 CB LYS A 20 10.828 7.452 -1.091 1.00 0.00 C ATOM 240 CG LYS A 20 9.869 6.894 -2.139 1.00 0.00 C ATOM 241 CD LYS A 20 9.987 7.587 -3.505 1.00 0.00 C ATOM 242 CE LYS A 20 9.666 9.090 -3.479 1.00 0.00 C ATOM 243 NZ LYS A 20 8.427 9.385 -2.737 1.00 0.00 N ATOM 0 H LYS A 20 10.445 4.990 -0.357 1.00 0.00 H new ATOM 0 HA LYS A 20 11.304 7.405 0.956 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.799 8.541 -1.127 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.845 7.152 -1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.059 5.828 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.846 6.996 -1.776 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.000 7.450 -3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.315 7.095 -4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.497 9.629 -3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.571 9.457 -4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.977 10.234 -3.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.775 8.579 -2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.653 9.551 -1.736 1.00 0.00 H new ATOM 257 N ALA A 21 9.242 8.748 1.439 1.00 0.00 N ATOM 258 CA ALA A 21 8.068 9.435 1.942 1.00 0.00 C ATOM 259 C ALA A 21 7.225 9.890 0.754 1.00 0.00 C ATOM 260 O ALA A 21 7.631 10.777 0.004 1.00 0.00 O ATOM 261 CB ALA A 21 8.497 10.615 2.817 1.00 0.00 C ATOM 0 H ALA A 21 10.111 9.264 1.574 1.00 0.00 H new ATOM 0 HA ALA A 21 7.467 8.769 2.561 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.613 11.129 3.193 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.089 10.249 3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.095 11.308 2.225 1.00 0.00 H new ATOM 267 N ALA A 22 6.078 9.242 0.550 1.00 0.00 N ATOM 268 CA ALA A 22 5.144 9.599 -0.505 1.00 0.00 C ATOM 269 C ALA A 22 4.505 10.968 -0.222 1.00 0.00 C ATOM 270 O ALA A 22 4.823 11.626 0.771 1.00 0.00 O ATOM 271 CB ALA A 22 4.106 8.482 -0.673 1.00 0.00 C ATOM 0 H ALA A 22 5.774 8.451 1.118 1.00 0.00 H new ATOM 0 HA ALA A 22 5.676 9.697 -1.451 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.407 8.751 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.611 7.553 -0.936 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.562 8.347 0.262 1.00 0.00 H new ATOM 277 N MET A 23 3.599 11.384 -1.114 1.00 0.00 N ATOM 278 CA MET A 23 2.905 12.667 -1.095 1.00 0.00 C ATOM 279 C MET A 23 2.529 13.138 0.318 1.00 0.00 C ATOM 280 O MET A 23 1.918 12.403 1.092 1.00 0.00 O ATOM 281 CB MET A 23 1.658 12.595 -1.989 1.00 0.00 C ATOM 282 CG MET A 23 1.964 12.345 -3.474 1.00 0.00 C ATOM 283 SD MET A 23 2.977 13.601 -4.301 1.00 0.00 S ATOM 284 CE MET A 23 4.567 12.744 -4.376 1.00 0.00 C ATOM 0 H MET A 23 3.320 10.804 -1.905 1.00 0.00 H new ATOM 0 HA MET A 23 3.601 13.410 -1.484 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.008 11.800 -1.624 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.103 13.528 -1.896 1.00 0.00 H new ATOM 0 HG2 MET A 23 2.469 11.383 -3.563 1.00 0.00 H new ATOM 0 HG3 MET A 23 1.019 12.259 -4.010 1.00 0.00 H new ATOM 0 HE1 MET A 23 5.304 13.385 -4.860 1.00 0.00 H new ATOM 0 HE2 MET A 23 4.900 12.507 -3.366 1.00 0.00 H new ATOM 0 HE3 MET A 23 4.457 11.823 -4.948 1.00 0.00 H new ATOM 294 N GLY A 24 2.885 14.383 0.641 1.00 0.00 N ATOM 295 CA GLY A 24 2.599 14.983 1.935 1.00 0.00 C ATOM 296 C GLY A 24 3.432 14.360 3.055 1.00 0.00 C ATOM 297 O GLY A 24 2.933 14.189 4.164 1.00 0.00 O ATOM 0 H GLY A 24 3.384 15.004 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.797 16.054 1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.540 14.864 2.163 1.00 0.00 H new ATOM 301 N SER A 25 4.698 14.035 2.768 1.00 0.00 N ATOM 302 CA SER A 25 5.639 13.473 3.733 1.00 0.00 C ATOM 303 C SER A 25 5.050 12.239 4.421 1.00 0.00 C ATOM 304 O SER A 25 5.051 12.133 5.646 1.00 0.00 O ATOM 305 CB SER A 25 6.033 14.550 4.749 1.00 0.00 C ATOM 306 OG SER A 25 6.480 15.713 4.076 1.00 0.00 O ATOM 0 H SER A 25 5.101 14.159 1.839 1.00 0.00 H new ATOM 0 HA SER A 25 6.536 13.146 3.208 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.180 14.792 5.383 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.820 14.174 5.403 1.00 0.00 H new ATOM 0 HG SER A 25 6.728 16.396 4.733 1.00 0.00 H new ATOM 312 N ALA A 26 4.551 11.307 3.612 1.00 0.00 N ATOM 313 CA ALA A 26 3.887 10.109 4.093 1.00 0.00 C ATOM 314 C ALA A 26 4.815 9.183 4.875 1.00 0.00 C ATOM 315 O ALA A 26 6.019 9.133 4.625 1.00 0.00 O ATOM 316 CB ALA A 26 3.350 9.348 2.889 1.00 0.00 C ATOM 0 H ALA A 26 4.599 11.368 2.595 1.00 0.00 H new ATOM 0 HA ALA A 26 3.094 10.422 4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.846 8.442 3.226 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.643 9.976 2.347 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.176 9.080 2.230 1.00 0.00 H new ATOM 322 N LYS A 27 4.237 8.405 5.793 1.00 0.00 N ATOM 323 CA LYS A 27 4.907 7.370 6.525 1.00 0.00 C ATOM 324 C LYS A 27 5.369 6.311 5.519 1.00 0.00 C ATOM 325 O LYS A 27 4.597 5.946 4.629 1.00 0.00 O ATOM 326 CB LYS A 27 3.848 6.772 7.450 1.00 0.00 C ATOM 327 CG LYS A 27 3.635 7.601 8.720 1.00 0.00 C ATOM 328 CD LYS A 27 2.321 7.267 9.448 1.00 0.00 C ATOM 329 CE LYS A 27 2.366 6.004 10.321 1.00 0.00 C ATOM 330 NZ LYS A 27 2.459 4.764 9.532 1.00 0.00 N ATOM 0 H LYS A 27 3.252 8.496 6.044 1.00 0.00 H new ATOM 0 HA LYS A 27 5.768 7.732 7.088 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.904 6.692 6.911 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.143 5.760 7.727 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.471 7.435 9.399 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.640 8.660 8.460 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.045 8.115 10.075 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.532 7.150 8.706 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.221 6.065 10.995 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.472 5.967 10.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.011 3.985 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.973 4.894 8.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.459 4.536 9.361 1.00 0.00 H new ATOM 344 N PRO A 28 6.604 5.803 5.624 1.00 0.00 N ATOM 345 CA PRO A 28 7.070 4.767 4.726 1.00 0.00 C ATOM 346 C PRO A 28 6.344 3.467 5.059 1.00 0.00 C ATOM 347 O PRO A 28 5.976 3.230 6.208 1.00 0.00 O ATOM 348 CB PRO A 28 8.574 4.671 4.975 1.00 0.00 C ATOM 349 CG PRO A 28 8.707 5.074 6.444 1.00 0.00 C ATOM 350 CD PRO A 28 7.616 6.133 6.612 1.00 0.00 C ATOM 0 HA PRO A 28 6.874 4.976 3.674 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.949 3.663 4.798 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.135 5.339 4.321 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.552 4.226 7.111 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.696 5.475 6.664 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.202 6.114 7.620 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.013 7.135 6.449 1.00 0.00 H new ATOM 358 N VAL A 29 6.131 2.625 4.049 1.00 0.00 N ATOM 359 CA VAL A 29 5.398 1.375 4.196 1.00 0.00 C ATOM 360 C VAL A 29 6.331 0.237 4.600 1.00 0.00 C ATOM 361 O VAL A 29 5.940 -0.664 5.342 1.00 0.00 O ATOM 362 CB VAL A 29 4.655 1.022 2.898 1.00 0.00 C ATOM 363 CG1 VAL A 29 3.292 1.714 2.867 1.00 0.00 C ATOM 364 CG2 VAL A 29 5.413 1.339 1.607 1.00 0.00 C ATOM 0 H VAL A 29 6.466 2.795 3.101 1.00 0.00 H new ATOM 0 HA VAL A 29 4.663 1.512 4.989 1.00 0.00 H new ATOM 0 HB VAL A 29 4.548 -0.063 2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.774 1.457 1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.698 1.385 3.719 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.431 2.794 2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.805 1.053 0.749 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.625 2.407 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.350 0.782 1.589 1.00 0.00 H new ATOM 374 N LYS A 30 7.556 0.269 4.075 1.00 0.00 N ATOM 375 CA LYS A 30 8.583 -0.722 4.327 1.00 0.00 C ATOM 376 C LYS A 30 8.691 -1.013 5.827 1.00 0.00 C ATOM 377 O LYS A 30 9.190 -0.191 6.594 1.00 0.00 O ATOM 378 CB LYS A 30 9.885 -0.199 3.728 1.00 0.00 C ATOM 379 CG LYS A 30 11.055 -1.183 3.847 1.00 0.00 C ATOM 380 CD LYS A 30 12.328 -0.529 3.296 1.00 0.00 C ATOM 381 CE LYS A 30 13.470 -1.547 3.228 1.00 0.00 C ATOM 382 NZ LYS A 30 14.717 -0.943 2.729 1.00 0.00 N ATOM 0 H LYS A 30 7.863 1.010 3.445 1.00 0.00 H new ATOM 0 HA LYS A 30 8.338 -1.674 3.857 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.723 0.034 2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.154 0.734 4.223 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.201 -1.468 4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.834 -2.097 3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.135 -0.124 2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.617 0.308 3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.641 -1.967 4.219 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.181 -2.373 2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.531 -1.478 3.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.723 -0.967 1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.779 0.043 3.053 1.00 0.00 H new ATOM 396 N GLY A 31 8.181 -2.172 6.237 1.00 0.00 N ATOM 397 CA GLY A 31 8.257 -2.655 7.596 1.00 0.00 C ATOM 398 C GLY A 31 7.284 -2.031 8.603 1.00 0.00 C ATOM 399 O GLY A 31 7.610 -2.060 9.787 1.00 0.00 O ATOM 0 H GLY A 31 7.693 -2.811 5.610 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.090 -3.732 7.584 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.272 -2.493 7.958 1.00 0.00 H new ATOM 403 N GLN A 32 6.106 -1.492 8.220 1.00 0.00 N ATOM 404 CA GLN A 32 5.160 -1.057 9.273 1.00 0.00 C ATOM 405 C GLN A 32 4.813 -2.282 10.126 1.00 0.00 C ATOM 406 O GLN A 32 4.890 -2.293 11.351 1.00 0.00 O ATOM 407 CB GLN A 32 3.875 -0.378 8.758 1.00 0.00 C ATOM 408 CG GLN A 32 4.125 0.620 7.629 1.00 0.00 C ATOM 409 CD GLN A 32 3.011 1.659 7.456 1.00 0.00 C ATOM 410 OE1 GLN A 32 1.849 1.360 7.709 1.00 0.00 O ATOM 411 NE2 GLN A 32 3.342 2.870 7.002 1.00 0.00 N ATOM 0 H GLN A 32 5.799 -1.353 7.257 1.00 0.00 H new ATOM 0 HA GLN A 32 5.660 -0.282 9.853 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.183 -1.145 8.408 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.388 0.137 9.586 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.065 1.139 7.818 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.245 0.073 6.694 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.317 3.090 6.800 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.620 3.575 6.857 1.00 0.00 H new ATOM 420 N GLY A 33 4.436 -3.312 9.383 1.00 0.00 N ATOM 421 CA GLY A 33 4.160 -4.681 9.799 1.00 0.00 C ATOM 422 C GLY A 33 3.038 -5.260 8.962 1.00 0.00 C ATOM 423 O GLY A 33 2.211 -4.523 8.445 1.00 0.00 O ATOM 0 H GLY A 33 4.303 -3.200 8.378 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.057 -5.291 9.691 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.886 -4.701 10.854 1.00 0.00 H new ATOM 427 N ALA A 34 3.008 -6.577 8.805 1.00 0.00 N ATOM 428 CA ALA A 34 2.019 -7.266 8.000 1.00 0.00 C ATOM 429 C ALA A 34 0.591 -6.966 8.442 1.00 0.00 C ATOM 430 O ALA A 34 -0.269 -6.745 7.599 1.00 0.00 O ATOM 431 CB ALA A 34 2.309 -8.761 8.043 1.00 0.00 C ATOM 0 H ALA A 34 3.684 -7.203 9.243 1.00 0.00 H new ATOM 0 HA ALA A 34 2.094 -6.903 6.975 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.572 -9.292 7.441 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.306 -8.950 7.645 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.257 -9.112 9.074 1.00 0.00 H new ATOM 437 N GLU A 35 0.322 -6.960 9.748 1.00 0.00 N ATOM 438 CA GLU A 35 -0.984 -6.687 10.295 1.00 0.00 C ATOM 439 C GLU A 35 -1.377 -5.247 9.958 1.00 0.00 C ATOM 440 O GLU A 35 -2.441 -4.997 9.389 1.00 0.00 O ATOM 441 CB GLU A 35 -0.891 -6.912 11.808 1.00 0.00 C ATOM 442 CG GLU A 35 -0.754 -8.391 12.213 1.00 0.00 C ATOM 443 CD GLU A 35 0.597 -9.019 11.872 1.00 0.00 C ATOM 444 OE1 GLU A 35 1.591 -8.260 11.828 1.00 0.00 O ATOM 445 OE2 GLU A 35 0.610 -10.248 11.647 1.00 0.00 O ATOM 0 H GLU A 35 1.028 -7.150 10.459 1.00 0.00 H new ATOM 0 HA GLU A 35 -1.750 -7.340 9.876 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.035 -6.359 12.195 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.780 -6.497 12.282 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.920 -8.477 13.287 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.541 -8.963 11.722 1.00 0.00 H new ATOM 452 N GLU A 36 -0.483 -4.318 10.310 1.00 0.00 N ATOM 453 CA GLU A 36 -0.602 -2.888 10.081 1.00 0.00 C ATOM 454 C GLU A 36 -0.969 -2.671 8.619 1.00 0.00 C ATOM 455 O GLU A 36 -2.017 -2.121 8.288 1.00 0.00 O ATOM 456 CB GLU A 36 0.753 -2.214 10.384 1.00 0.00 C ATOM 457 CG GLU A 36 1.086 -2.077 11.875 1.00 0.00 C ATOM 458 CD GLU A 36 1.187 -3.405 12.623 1.00 0.00 C ATOM 459 OE1 GLU A 36 1.675 -4.378 12.004 1.00 0.00 O ATOM 460 OE2 GLU A 36 0.757 -3.432 13.795 1.00 0.00 O ATOM 0 H GLU A 36 0.385 -4.563 10.786 1.00 0.00 H new ATOM 0 HA GLU A 36 -1.367 -2.457 10.726 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.544 -2.788 9.901 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.758 -1.222 9.933 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.031 -1.544 11.976 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.321 -1.463 12.351 1.00 0.00 H new ATOM 467 N LEU A 37 -0.070 -3.134 7.755 1.00 0.00 N ATOM 468 CA LEU A 37 -0.198 -3.043 6.321 1.00 0.00 C ATOM 469 C LEU A 37 -1.525 -3.657 5.887 1.00 0.00 C ATOM 470 O LEU A 37 -2.342 -2.932 5.343 1.00 0.00 O ATOM 471 CB LEU A 37 1.016 -3.685 5.639 1.00 0.00 C ATOM 472 CG LEU A 37 2.286 -2.821 5.743 1.00 0.00 C ATOM 473 CD1 LEU A 37 3.520 -3.680 5.455 1.00 0.00 C ATOM 474 CD2 LEU A 37 2.257 -1.650 4.753 1.00 0.00 C ATOM 0 H LEU A 37 0.790 -3.595 8.052 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.210 -1.999 6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.207 -4.659 6.090 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.786 -3.860 4.588 1.00 0.00 H new ATOM 0 HG LEU A 37 2.328 -2.418 6.755 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.417 -3.065 5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.575 -4.492 6.180 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.448 -4.096 4.450 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.170 -1.063 4.856 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.186 -2.035 3.736 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.394 -1.018 4.962 1.00 0.00 H new ATOM 486 N TYR A 38 -1.775 -4.949 6.127 1.00 0.00 N ATOM 487 CA TYR A 38 -3.007 -5.623 5.716 1.00 0.00 C ATOM 488 C TYR A 38 -4.242 -4.769 6.003 1.00 0.00 C ATOM 489 O TYR A 38 -5.058 -4.515 5.114 1.00 0.00 O ATOM 490 CB TYR A 38 -3.118 -7.018 6.345 1.00 0.00 C ATOM 491 CG TYR A 38 -4.357 -7.812 5.953 1.00 0.00 C ATOM 492 CD1 TYR A 38 -4.860 -7.777 4.635 1.00 0.00 C ATOM 493 CD2 TYR A 38 -4.984 -8.636 6.908 1.00 0.00 C ATOM 494 CE1 TYR A 38 -6.002 -8.519 4.293 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.103 -9.410 6.553 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.612 -9.350 5.245 1.00 0.00 C ATOM 497 OH TYR A 38 -7.694 -10.099 4.890 1.00 0.00 O ATOM 0 H TYR A 38 -1.121 -5.560 6.616 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.960 -5.758 4.635 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.235 -7.594 6.069 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.103 -6.912 7.430 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.364 -7.177 3.886 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.603 -8.673 7.918 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.411 -8.450 3.296 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.571 -10.051 7.286 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.998 -10.621 5.662 1.00 0.00 H new ATOM 507 N LYS A 39 -4.351 -4.309 7.249 1.00 0.00 N ATOM 508 CA LYS A 39 -5.436 -3.452 7.682 1.00 0.00 C ATOM 509 C LYS A 39 -5.500 -2.196 6.821 1.00 0.00 C ATOM 510 O LYS A 39 -6.560 -1.836 6.320 1.00 0.00 O ATOM 511 CB LYS A 39 -5.199 -3.090 9.150 1.00 0.00 C ATOM 512 CG LYS A 39 -6.449 -2.529 9.831 1.00 0.00 C ATOM 513 CD LYS A 39 -6.108 -2.281 11.304 1.00 0.00 C ATOM 514 CE LYS A 39 -7.298 -1.712 12.086 1.00 0.00 C ATOM 515 NZ LYS A 39 -7.695 -0.380 11.594 1.00 0.00 N ATOM 0 H LYS A 39 -3.680 -4.527 7.986 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.389 -3.971 7.576 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.864 -3.976 9.689 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.396 -2.356 9.213 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.763 -1.602 9.350 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.279 -3.230 9.744 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.787 -3.216 11.763 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.268 -1.589 11.369 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.144 -2.395 12.007 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.039 -1.646 13.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.422 0.020 12.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.865 0.247 11.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.078 -0.466 10.631 1.00 0.00 H new ATOM 529 N LYS A 40 -4.366 -1.520 6.670 1.00 0.00 N ATOM 530 CA LYS A 40 -4.240 -0.315 5.892 1.00 0.00 C ATOM 531 C LYS A 40 -4.591 -0.540 4.412 1.00 0.00 C ATOM 532 O LYS A 40 -5.390 0.236 3.893 1.00 0.00 O ATOM 533 CB LYS A 40 -2.846 0.243 6.160 1.00 0.00 C ATOM 534 CG LYS A 40 -2.778 0.820 7.584 1.00 0.00 C ATOM 535 CD LYS A 40 -1.332 1.069 8.020 1.00 0.00 C ATOM 536 CE LYS A 40 -1.292 1.633 9.444 1.00 0.00 C ATOM 537 NZ LYS A 40 0.037 2.182 9.754 1.00 0.00 N ATOM 0 H LYS A 40 -3.490 -1.812 7.102 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.969 0.438 6.192 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.101 -0.544 6.041 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.609 1.019 5.432 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.338 1.754 7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.255 0.131 8.280 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.767 0.138 7.975 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.853 1.766 7.332 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.046 2.413 9.552 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.541 0.848 10.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.345 1.839 10.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.717 1.875 9.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.011 3.221 9.765 1.00 0.00 H new ATOM 551 N MET A 41 -4.062 -1.562 3.713 1.00 0.00 N ATOM 552 CA MET A 41 -4.455 -1.827 2.340 1.00 0.00 C ATOM 553 C MET A 41 -5.978 -1.982 2.260 1.00 0.00 C ATOM 554 O MET A 41 -6.603 -1.391 1.378 1.00 0.00 O ATOM 555 CB MET A 41 -3.736 -3.033 1.691 1.00 0.00 C ATOM 556 CG MET A 41 -2.618 -3.817 2.392 1.00 0.00 C ATOM 557 SD MET A 41 -1.045 -2.977 2.697 1.00 0.00 S ATOM 558 CE MET A 41 -0.589 -2.448 1.043 1.00 0.00 C ATOM 0 H MET A 41 -3.366 -2.208 4.085 1.00 0.00 H new ATOM 0 HA MET A 41 -4.136 -0.964 1.755 1.00 0.00 H new ATOM 0 HB2 MET A 41 -4.511 -3.757 1.441 1.00 0.00 H new ATOM 0 HB3 MET A 41 -3.319 -2.674 0.750 1.00 0.00 H new ATOM 0 HG2 MET A 41 -3.004 -4.160 3.352 1.00 0.00 H new ATOM 0 HG3 MET A 41 -2.411 -4.706 1.796 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.387 -1.963 1.072 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.544 -3.315 0.383 1.00 0.00 H new ATOM 0 HE3 MET A 41 -1.332 -1.745 0.668 1.00 0.00 H new ATOM 568 N LYS A 42 -6.584 -2.756 3.175 1.00 0.00 N ATOM 569 CA LYS A 42 -8.036 -2.897 3.173 1.00 0.00 C ATOM 570 C LYS A 42 -8.698 -1.530 3.386 1.00 0.00 C ATOM 571 O LYS A 42 -9.606 -1.163 2.649 1.00 0.00 O ATOM 572 CB LYS A 42 -8.498 -3.891 4.247 1.00 0.00 C ATOM 573 CG LYS A 42 -8.166 -5.338 3.865 1.00 0.00 C ATOM 574 CD LYS A 42 -8.791 -6.344 4.841 1.00 0.00 C ATOM 575 CE LYS A 42 -8.189 -6.235 6.247 1.00 0.00 C ATOM 576 NZ LYS A 42 -8.715 -7.286 7.134 1.00 0.00 N ATOM 0 H LYS A 42 -6.100 -3.279 3.905 1.00 0.00 H new ATOM 0 HA LYS A 42 -8.339 -3.290 2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.021 -3.647 5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.573 -3.792 4.395 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.526 -5.539 2.856 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.084 -5.471 3.850 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.867 -6.176 4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.644 -7.355 4.462 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.104 -6.315 6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.414 -5.255 6.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.762 -6.926 8.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.667 -7.561 6.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.087 -8.114 7.101 1.00 0.00 H new ATOM 590 N GLY A 43 -8.237 -0.772 4.381 1.00 0.00 N ATOM 591 CA GLY A 43 -8.738 0.555 4.709 1.00 0.00 C ATOM 592 C GLY A 43 -8.744 1.471 3.487 1.00 0.00 C ATOM 593 O GLY A 43 -9.736 2.152 3.213 1.00 0.00 O ATOM 0 H GLY A 43 -7.483 -1.077 4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.749 0.474 5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.120 0.995 5.491 1.00 0.00 H new ATOM 597 N TYR A 44 -7.625 1.495 2.759 1.00 0.00 N ATOM 598 CA TYR A 44 -7.506 2.261 1.534 1.00 0.00 C ATOM 599 C TYR A 44 -8.511 1.722 0.516 1.00 0.00 C ATOM 600 O TYR A 44 -9.294 2.505 -0.010 1.00 0.00 O ATOM 601 CB TYR A 44 -6.071 2.238 0.987 1.00 0.00 C ATOM 602 CG TYR A 44 -5.143 3.285 1.574 1.00 0.00 C ATOM 603 CD1 TYR A 44 -5.331 4.639 1.236 1.00 0.00 C ATOM 604 CD2 TYR A 44 -4.025 2.913 2.346 1.00 0.00 C ATOM 605 CE1 TYR A 44 -4.445 5.616 1.718 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.135 3.896 2.813 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.348 5.245 2.504 1.00 0.00 C ATOM 608 OH TYR A 44 -2.466 6.195 2.926 1.00 0.00 O ATOM 0 H TYR A 44 -6.780 0.981 3.009 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.733 3.307 1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.644 1.252 1.171 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.108 2.373 -0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.159 4.927 0.605 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.852 1.873 2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.611 6.657 1.482 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.284 3.610 3.413 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.053 5.908 3.767 1.00 0.00 H new ATOM 618 N ALA A 45 -8.523 0.410 0.251 1.00 0.00 N ATOM 619 CA ALA A 45 -9.446 -0.209 -0.703 1.00 0.00 C ATOM 620 C ALA A 45 -10.902 0.169 -0.423 1.00 0.00 C ATOM 621 O ALA A 45 -11.649 0.516 -1.335 1.00 0.00 O ATOM 622 CB ALA A 45 -9.282 -1.734 -0.684 1.00 0.00 C ATOM 0 H ALA A 45 -7.889 -0.254 0.696 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.195 0.171 -1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -9.973 -2.183 -1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -8.259 -1.993 -0.957 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -9.497 -2.111 0.316 1.00 0.00 H new ATOM 628 N ASP A 46 -11.296 0.112 0.849 1.00 0.00 N ATOM 629 CA ASP A 46 -12.627 0.435 1.323 1.00 0.00 C ATOM 630 C ASP A 46 -12.913 1.938 1.233 1.00 0.00 C ATOM 631 O ASP A 46 -14.055 2.352 1.411 1.00 0.00 O ATOM 632 CB ASP A 46 -12.740 -0.021 2.784 1.00 0.00 C ATOM 633 CG ASP A 46 -12.606 -1.530 2.988 1.00 0.00 C ATOM 634 OD1 ASP A 46 -12.938 -2.278 2.043 1.00 0.00 O ATOM 635 OD2 ASP A 46 -12.187 -1.909 4.103 1.00 0.00 O ATOM 0 H ASP A 46 -10.667 -0.172 1.600 1.00 0.00 H new ATOM 0 HA ASP A 46 -13.357 -0.076 0.695 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.970 0.482 3.369 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -13.703 0.302 3.179 1.00 0.00 H new ATOM 640 N GLY A 47 -11.888 2.763 0.999 1.00 0.00 N ATOM 641 CA GLY A 47 -12.025 4.207 0.942 1.00 0.00 C ATOM 642 C GLY A 47 -12.320 4.788 2.324 1.00 0.00 C ATOM 643 O GLY A 47 -12.844 5.895 2.420 1.00 0.00 O ATOM 0 H GLY A 47 -10.934 2.436 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -11.109 4.647 0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -12.828 4.472 0.254 1.00 0.00 H new ATOM 647 N SER A 48 -11.983 4.058 3.393 1.00 0.00 N ATOM 648 CA SER A 48 -12.183 4.510 4.758 1.00 0.00 C ATOM 649 C SER A 48 -10.890 5.184 5.197 1.00 0.00 C ATOM 650 O SER A 48 -10.855 6.383 5.470 1.00 0.00 O ATOM 651 CB SER A 48 -12.553 3.309 5.635 1.00 0.00 C ATOM 652 OG SER A 48 -11.638 2.249 5.431 1.00 0.00 O ATOM 0 H SER A 48 -11.561 3.132 3.326 1.00 0.00 H new ATOM 0 HA SER A 48 -13.001 5.226 4.845 1.00 0.00 H new ATOM 0 HB2 SER A 48 -12.551 3.603 6.685 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.564 2.976 5.399 1.00 0.00 H new ATOM 0 HG SER A 48 -11.886 1.489 5.999 1.00 0.00 H new ATOM 658 N TYR A 49 -9.805 4.408 5.220 1.00 0.00 N ATOM 659 CA TYR A 49 -8.481 4.910 5.550 1.00 0.00 C ATOM 660 C TYR A 49 -7.919 5.615 4.312 1.00 0.00 C ATOM 661 O TYR A 49 -6.956 5.152 3.708 1.00 0.00 O ATOM 662 CB TYR A 49 -7.595 3.761 6.057 1.00 0.00 C ATOM 663 CG TYR A 49 -6.338 4.234 6.759 1.00 0.00 C ATOM 664 CD1 TYR A 49 -6.428 4.729 8.073 1.00 0.00 C ATOM 665 CD2 TYR A 49 -5.102 4.257 6.086 1.00 0.00 C ATOM 666 CE1 TYR A 49 -5.287 5.235 8.715 1.00 0.00 C ATOM 667 CE2 TYR A 49 -3.963 4.775 6.726 1.00 0.00 C ATOM 668 CZ TYR A 49 -4.051 5.246 8.048 1.00 0.00 C ATOM 669 OH TYR A 49 -2.949 5.710 8.699 1.00 0.00 O ATOM 0 H TYR A 49 -9.826 3.410 5.009 1.00 0.00 H new ATOM 0 HA TYR A 49 -8.519 5.637 6.361 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -8.173 3.141 6.742 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -7.315 3.129 5.214 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -7.377 4.720 8.589 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -5.029 3.877 5.078 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.360 5.616 9.723 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.019 4.811 6.202 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.158 5.216 8.397 1.00 0.00 H new ATOM 679 N GLY A 50 -8.554 6.724 3.924 1.00 0.00 N ATOM 680 CA GLY A 50 -8.211 7.512 2.749 1.00 0.00 C ATOM 681 C GLY A 50 -8.107 9.001 3.087 1.00 0.00 C ATOM 682 O GLY A 50 -7.771 9.358 4.214 1.00 0.00 O ATOM 0 H GLY A 50 -9.347 7.106 4.440 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.263 7.163 2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.966 7.364 1.977 1.00 0.00 H new ATOM 686 N GLY A 51 -8.385 9.869 2.107 1.00 0.00 N ATOM 687 CA GLY A 51 -8.266 11.317 2.233 1.00 0.00 C ATOM 688 C GLY A 51 -7.777 11.946 0.922 1.00 0.00 C ATOM 689 O GLY A 51 -6.609 11.807 0.557 1.00 0.00 O ATOM 0 H GLY A 51 -8.706 9.572 1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -9.232 11.742 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.572 11.560 3.038 1.00 0.00 H new ATOM 693 N GLU A 52 -8.676 12.635 0.212 1.00 0.00 N ATOM 694 CA GLU A 52 -8.429 13.363 -1.029 1.00 0.00 C ATOM 695 C GLU A 52 -7.537 12.585 -2.009 1.00 0.00 C ATOM 696 O GLU A 52 -8.020 11.675 -2.679 1.00 0.00 O ATOM 697 CB GLU A 52 -7.909 14.779 -0.715 1.00 0.00 C ATOM 698 CG GLU A 52 -8.945 15.653 0.013 1.00 0.00 C ATOM 699 CD GLU A 52 -9.185 15.218 1.457 1.00 0.00 C ATOM 700 OE1 GLU A 52 -8.328 15.555 2.302 1.00 0.00 O ATOM 701 OE2 GLU A 52 -10.205 14.529 1.682 1.00 0.00 O ATOM 0 H GLU A 52 -9.650 12.701 0.508 1.00 0.00 H new ATOM 0 HA GLU A 52 -9.377 13.472 -1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.011 14.702 -0.102 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.619 15.268 -1.645 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -8.608 16.690 0.003 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.888 15.619 -0.532 1.00 0.00 H new ATOM 708 N ARG A 53 -6.243 12.927 -2.086 1.00 0.00 N ATOM 709 CA ARG A 53 -5.268 12.302 -2.981 1.00 0.00 C ATOM 710 C ARG A 53 -5.330 10.779 -2.924 1.00 0.00 C ATOM 711 O ARG A 53 -5.209 10.088 -3.938 1.00 0.00 O ATOM 712 CB ARG A 53 -3.854 12.805 -2.646 1.00 0.00 C ATOM 713 CG ARG A 53 -3.255 12.296 -1.316 1.00 0.00 C ATOM 714 CD ARG A 53 -2.030 13.167 -0.999 1.00 0.00 C ATOM 715 NE ARG A 53 -1.256 12.694 0.158 1.00 0.00 N ATOM 716 CZ ARG A 53 -1.517 12.976 1.442 1.00 0.00 C ATOM 717 NH1 ARG A 53 -2.696 13.495 1.799 1.00 0.00 N ATOM 718 NH2 ARG A 53 -0.575 12.747 2.362 1.00 0.00 N ATOM 0 H ARG A 53 -5.838 13.666 -1.511 1.00 0.00 H new ATOM 0 HA ARG A 53 -5.519 12.590 -4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.185 12.517 -3.457 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -3.873 13.895 -2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.990 12.362 -0.514 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.969 11.248 -1.401 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.380 13.197 -1.873 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.360 14.189 -0.812 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.450 12.099 -0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.407 13.680 1.091 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.885 13.706 2.779 1.00 0.00 H new ATOM 0 HH21 ARG A 53 0.328 12.363 2.083 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.759 12.957 3.343 1.00 0.00 H new ATOM 732 N LYS A 54 -5.552 10.273 -1.713 1.00 0.00 N ATOM 733 CA LYS A 54 -5.626 8.862 -1.408 1.00 0.00 C ATOM 734 C LYS A 54 -6.660 8.137 -2.267 1.00 0.00 C ATOM 735 O LYS A 54 -6.545 6.934 -2.451 1.00 0.00 O ATOM 736 CB LYS A 54 -5.903 8.720 0.085 1.00 0.00 C ATOM 737 CG LYS A 54 -4.713 9.299 0.871 1.00 0.00 C ATOM 738 CD LYS A 54 -4.856 9.221 2.397 1.00 0.00 C ATOM 739 CE LYS A 54 -3.490 9.435 3.058 1.00 0.00 C ATOM 740 NZ LYS A 54 -3.530 9.094 4.492 1.00 0.00 N ATOM 0 H LYS A 54 -5.689 10.864 -0.893 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.677 8.382 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -6.821 9.245 0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.050 7.671 0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.808 8.768 0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.579 10.342 0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.561 9.976 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.261 8.251 2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.741 8.822 2.557 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.184 10.474 2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.591 9.249 4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.228 9.697 4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.799 8.096 4.604 1.00 0.00 H new ATOM 754 N ALA A 55 -7.646 8.848 -2.817 1.00 0.00 N ATOM 755 CA ALA A 55 -8.633 8.274 -3.729 1.00 0.00 C ATOM 756 C ALA A 55 -7.960 7.465 -4.850 1.00 0.00 C ATOM 757 O ALA A 55 -8.437 6.392 -5.226 1.00 0.00 O ATOM 758 CB ALA A 55 -9.499 9.391 -4.315 1.00 0.00 C ATOM 0 H ALA A 55 -7.782 9.843 -2.640 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.264 7.586 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.235 8.962 -4.995 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -10.012 9.915 -3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -8.868 10.093 -4.859 1.00 0.00 H new ATOM 764 N MET A 56 -6.836 7.963 -5.381 1.00 0.00 N ATOM 765 CA MET A 56 -6.107 7.257 -6.428 1.00 0.00 C ATOM 766 C MET A 56 -5.597 5.918 -5.886 1.00 0.00 C ATOM 767 O MET A 56 -5.742 4.870 -6.516 1.00 0.00 O ATOM 768 CB MET A 56 -4.939 8.123 -6.924 1.00 0.00 C ATOM 769 CG MET A 56 -5.394 9.477 -7.488 1.00 0.00 C ATOM 770 SD MET A 56 -6.622 9.442 -8.822 1.00 0.00 S ATOM 771 CE MET A 56 -5.740 8.464 -10.059 1.00 0.00 C ATOM 0 H MET A 56 -6.417 8.850 -5.100 1.00 0.00 H new ATOM 0 HA MET A 56 -6.773 7.062 -7.269 1.00 0.00 H new ATOM 0 HB2 MET A 56 -4.245 8.293 -6.101 1.00 0.00 H new ATOM 0 HB3 MET A 56 -4.393 7.580 -7.695 1.00 0.00 H new ATOM 0 HG2 MET A 56 -5.802 10.066 -6.667 1.00 0.00 H new ATOM 0 HG3 MET A 56 -4.513 10.006 -7.852 1.00 0.00 H new ATOM 0 HE1 MET A 56 -6.326 8.425 -10.978 1.00 0.00 H new ATOM 0 HE2 MET A 56 -4.773 8.923 -10.264 1.00 0.00 H new ATOM 0 HE3 MET A 56 -5.588 7.452 -9.683 1.00 0.00 H new ATOM 781 N MET A 57 -5.009 5.970 -4.690 1.00 0.00 N ATOM 782 CA MET A 57 -4.472 4.817 -3.995 1.00 0.00 C ATOM 783 C MET A 57 -5.595 3.810 -3.776 1.00 0.00 C ATOM 784 O MET A 57 -5.440 2.651 -4.143 1.00 0.00 O ATOM 785 CB MET A 57 -3.829 5.286 -2.689 1.00 0.00 C ATOM 786 CG MET A 57 -2.844 4.272 -2.105 1.00 0.00 C ATOM 787 SD MET A 57 -1.880 4.869 -0.687 1.00 0.00 S ATOM 788 CE MET A 57 -2.355 6.608 -0.513 1.00 0.00 C ATOM 0 H MET A 57 -4.894 6.841 -4.171 1.00 0.00 H new ATOM 0 HA MET A 57 -3.698 4.319 -4.579 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.309 6.228 -2.865 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.612 5.486 -1.957 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.398 3.384 -1.801 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.154 3.964 -2.891 1.00 0.00 H new ATOM 0 HE1 MET A 57 -1.974 6.997 0.431 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.936 7.184 -1.338 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.442 6.692 -0.528 1.00 0.00 H new ATOM 798 N THR A 58 -6.723 4.265 -3.216 1.00 0.00 N ATOM 799 CA THR A 58 -7.936 3.489 -3.017 1.00 0.00 C ATOM 800 C THR A 58 -8.264 2.739 -4.303 1.00 0.00 C ATOM 801 O THR A 58 -8.378 1.517 -4.279 1.00 0.00 O ATOM 802 CB THR A 58 -9.086 4.415 -2.581 1.00 0.00 C ATOM 803 OG1 THR A 58 -8.834 4.891 -1.276 1.00 0.00 O ATOM 804 CG2 THR A 58 -10.464 3.744 -2.633 1.00 0.00 C ATOM 0 H THR A 58 -6.811 5.223 -2.878 1.00 0.00 H new ATOM 0 HA THR A 58 -7.791 2.756 -2.223 1.00 0.00 H new ATOM 0 HB THR A 58 -9.118 5.239 -3.294 1.00 0.00 H new ATOM 0 HG1 THR A 58 -8.935 4.157 -0.635 1.00 0.00 H new ATOM 0 HG21 THR A 58 -11.227 4.454 -2.313 1.00 0.00 H new ATOM 0 HG22 THR A 58 -10.673 3.422 -3.653 1.00 0.00 H new ATOM 0 HG23 THR A 58 -10.473 2.879 -1.970 1.00 0.00 H new ATOM 812 N ASN A 59 -8.391 3.448 -5.431 1.00 0.00 N ATOM 813 CA ASN A 59 -8.689 2.788 -6.696 1.00 0.00 C ATOM 814 C ASN A 59 -7.637 1.726 -7.016 1.00 0.00 C ATOM 815 O ASN A 59 -8.004 0.616 -7.402 1.00 0.00 O ATOM 816 CB ASN A 59 -8.802 3.807 -7.836 1.00 0.00 C ATOM 817 CG ASN A 59 -9.383 3.251 -9.144 1.00 0.00 C ATOM 818 OD1 ASN A 59 -9.804 4.032 -9.989 1.00 0.00 O ATOM 819 ND2 ASN A 59 -9.442 1.936 -9.372 1.00 0.00 N ATOM 0 H ASN A 59 -8.293 4.462 -5.489 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.653 2.290 -6.596 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.425 4.636 -7.502 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.812 4.214 -8.039 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -9.836 1.587 -10.246 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -9.093 1.281 -8.672 1.00 0.00 H new ATOM 826 N ALA A 60 -6.350 2.057 -6.881 1.00 0.00 N ATOM 827 CA ALA A 60 -5.281 1.120 -7.198 1.00 0.00 C ATOM 828 C ALA A 60 -5.407 -0.154 -6.358 1.00 0.00 C ATOM 829 O ALA A 60 -5.584 -1.246 -6.893 1.00 0.00 O ATOM 830 CB ALA A 60 -3.913 1.790 -7.016 1.00 0.00 C ATOM 0 H ALA A 60 -6.028 2.968 -6.554 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.370 0.827 -8.244 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.124 1.077 -7.257 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -3.839 2.651 -7.680 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.803 2.118 -5.982 1.00 0.00 H new ATOM 836 N VAL A 61 -5.341 -0.018 -5.034 1.00 0.00 N ATOM 837 CA VAL A 61 -5.397 -1.160 -4.136 1.00 0.00 C ATOM 838 C VAL A 61 -6.730 -1.910 -4.255 1.00 0.00 C ATOM 839 O VAL A 61 -6.746 -3.134 -4.166 1.00 0.00 O ATOM 840 CB VAL A 61 -5.051 -0.723 -2.703 1.00 0.00 C ATOM 841 CG1 VAL A 61 -6.136 0.142 -2.072 1.00 0.00 C ATOM 842 CG2 VAL A 61 -4.818 -1.924 -1.788 1.00 0.00 C ATOM 0 H VAL A 61 -5.248 0.881 -4.561 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.640 -1.886 -4.432 1.00 0.00 H new ATOM 0 HB VAL A 61 -4.137 -0.137 -2.797 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -5.837 0.420 -1.061 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -6.277 1.042 -2.670 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -7.071 -0.418 -2.033 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.576 -1.575 -0.784 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.720 -2.535 -1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -3.991 -2.520 -2.174 1.00 0.00 H new ATOM 852 N LYS A 62 -7.847 -1.214 -4.493 1.00 0.00 N ATOM 853 CA LYS A 62 -9.150 -1.854 -4.632 1.00 0.00 C ATOM 854 C LYS A 62 -9.158 -2.866 -5.780 1.00 0.00 C ATOM 855 O LYS A 62 -9.952 -3.804 -5.760 1.00 0.00 O ATOM 856 CB LYS A 62 -10.251 -0.795 -4.798 1.00 0.00 C ATOM 857 CG LYS A 62 -11.652 -1.423 -4.873 1.00 0.00 C ATOM 858 CD LYS A 62 -12.792 -0.414 -4.655 1.00 0.00 C ATOM 859 CE LYS A 62 -13.237 0.320 -5.927 1.00 0.00 C ATOM 860 NZ LYS A 62 -12.191 1.198 -6.474 1.00 0.00 N ATOM 0 H LYS A 62 -7.869 -0.199 -4.593 1.00 0.00 H new ATOM 0 HA LYS A 62 -9.356 -2.413 -3.719 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -10.211 -0.098 -3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -10.064 -0.218 -5.703 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -11.778 -1.895 -5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -11.728 -2.212 -4.124 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -13.650 -0.938 -4.233 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -12.474 0.322 -3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -13.522 -0.412 -6.683 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -14.125 0.913 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -12.628 1.927 -7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -11.678 1.655 -5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -11.527 0.634 -7.042 1.00 0.00 H new ATOM 874 N LYS A 63 -8.295 -2.694 -6.787 1.00 0.00 N ATOM 875 CA LYS A 63 -8.223 -3.627 -7.891 1.00 0.00 C ATOM 876 C LYS A 63 -7.558 -4.955 -7.478 1.00 0.00 C ATOM 877 O LYS A 63 -7.606 -5.918 -8.240 1.00 0.00 O ATOM 878 CB LYS A 63 -7.530 -2.936 -9.074 1.00 0.00 C ATOM 879 CG LYS A 63 -8.518 -2.622 -10.205 1.00 0.00 C ATOM 880 CD LYS A 63 -9.610 -1.647 -9.736 1.00 0.00 C ATOM 881 CE LYS A 63 -10.490 -1.217 -10.914 1.00 0.00 C ATOM 882 NZ LYS A 63 -11.630 -0.401 -10.462 1.00 0.00 N ATOM 0 H LYS A 63 -7.641 -1.914 -6.850 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.228 -3.908 -8.205 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -7.062 -2.013 -8.733 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -6.733 -3.576 -9.454 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -7.982 -2.192 -11.051 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -8.978 -3.546 -10.556 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.224 -2.121 -8.970 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -9.151 -0.770 -9.279 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -9.894 -0.648 -11.627 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.857 -2.100 -11.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.993 0.160 -11.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.383 -1.024 -10.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.320 0.238 -9.702 1.00 0.00 H new ATOM 896 N ALA A 64 -6.940 -5.020 -6.292 1.00 0.00 N ATOM 897 CA ALA A 64 -6.298 -6.208 -5.749 1.00 0.00 C ATOM 898 C ALA A 64 -7.269 -6.906 -4.787 1.00 0.00 C ATOM 899 O ALA A 64 -8.002 -6.249 -4.051 1.00 0.00 O ATOM 900 CB ALA A 64 -5.006 -5.776 -5.052 1.00 0.00 C ATOM 0 H ALA A 64 -6.875 -4.216 -5.668 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.044 -6.920 -6.534 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -4.507 -6.651 -4.636 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -4.348 -5.291 -5.773 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.242 -5.077 -4.249 1.00 0.00 H new ATOM 906 N SER A 65 -7.291 -8.242 -4.796 1.00 0.00 N ATOM 907 CA SER A 65 -8.184 -9.041 -3.962 1.00 0.00 C ATOM 908 C SER A 65 -7.584 -9.219 -2.566 1.00 0.00 C ATOM 909 O SER A 65 -6.397 -8.980 -2.381 1.00 0.00 O ATOM 910 CB SER A 65 -8.384 -10.397 -4.648 1.00 0.00 C ATOM 911 OG SER A 65 -7.118 -10.977 -4.905 1.00 0.00 O ATOM 0 H SER A 65 -6.681 -8.803 -5.391 1.00 0.00 H new ATOM 0 HA SER A 65 -9.146 -8.541 -3.845 1.00 0.00 H new ATOM 0 HB2 SER A 65 -8.978 -11.055 -4.014 1.00 0.00 H new ATOM 0 HB3 SER A 65 -8.935 -10.270 -5.580 1.00 0.00 H new ATOM 0 HG SER A 65 -7.239 -11.846 -5.342 1.00 0.00 H new ATOM 917 N ASP A 66 -8.361 -9.675 -1.577 1.00 0.00 N ATOM 918 CA ASP A 66 -7.862 -9.878 -0.213 1.00 0.00 C ATOM 919 C ASP A 66 -6.560 -10.688 -0.197 1.00 0.00 C ATOM 920 O ASP A 66 -5.650 -10.393 0.577 1.00 0.00 O ATOM 921 CB ASP A 66 -8.930 -10.553 0.655 1.00 0.00 C ATOM 922 CG ASP A 66 -10.186 -9.697 0.767 1.00 0.00 C ATOM 923 OD1 ASP A 66 -10.928 -9.665 -0.240 1.00 0.00 O ATOM 924 OD2 ASP A 66 -10.370 -9.083 1.840 1.00 0.00 O ATOM 0 H ASP A 66 -9.346 -9.912 -1.698 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.640 -8.896 0.205 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -9.187 -11.523 0.228 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -8.526 -10.739 1.650 1.00 0.00 H new ATOM 929 N GLU A 67 -6.484 -11.722 -1.043 1.00 0.00 N ATOM 930 CA GLU A 67 -5.293 -12.547 -1.208 1.00 0.00 C ATOM 931 C GLU A 67 -4.093 -11.656 -1.511 1.00 0.00 C ATOM 932 O GLU A 67 -3.073 -11.679 -0.821 1.00 0.00 O ATOM 933 CB GLU A 67 -5.551 -13.581 -2.319 1.00 0.00 C ATOM 934 CG GLU A 67 -4.317 -14.418 -2.703 1.00 0.00 C ATOM 935 CD GLU A 67 -3.469 -13.783 -3.808 1.00 0.00 C ATOM 936 OE1 GLU A 67 -4.032 -13.540 -4.896 1.00 0.00 O ATOM 937 OE2 GLU A 67 -2.257 -13.579 -3.579 1.00 0.00 O ATOM 0 H GLU A 67 -7.261 -12.009 -1.638 1.00 0.00 H new ATOM 0 HA GLU A 67 -5.069 -13.091 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -6.346 -14.253 -1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.914 -13.061 -3.206 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -3.697 -14.564 -1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.644 -15.405 -3.029 1.00 0.00 H new ATOM 944 N GLU A 68 -4.244 -10.856 -2.559 1.00 0.00 N ATOM 945 CA GLU A 68 -3.249 -9.936 -3.004 1.00 0.00 C ATOM 946 C GLU A 68 -2.920 -8.938 -1.899 1.00 0.00 C ATOM 947 O GLU A 68 -1.749 -8.706 -1.649 1.00 0.00 O ATOM 948 CB GLU A 68 -3.809 -9.240 -4.233 1.00 0.00 C ATOM 949 CG GLU A 68 -3.968 -10.120 -5.477 1.00 0.00 C ATOM 950 CD GLU A 68 -2.652 -10.644 -6.036 1.00 0.00 C ATOM 951 OE1 GLU A 68 -1.582 -10.210 -5.558 1.00 0.00 O ATOM 952 OE2 GLU A 68 -2.728 -11.512 -6.933 1.00 0.00 O ATOM 0 H GLU A 68 -5.091 -10.842 -3.127 1.00 0.00 H new ATOM 0 HA GLU A 68 -2.319 -10.447 -3.253 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.783 -8.821 -3.979 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -3.157 -8.403 -4.483 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -4.609 -10.966 -5.231 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -4.478 -9.548 -6.252 1.00 0.00 H new ATOM 959 N LEU A 69 -3.923 -8.349 -1.243 1.00 0.00 N ATOM 960 CA LEU A 69 -3.707 -7.412 -0.144 1.00 0.00 C ATOM 961 C LEU A 69 -2.793 -8.031 0.914 1.00 0.00 C ATOM 962 O LEU A 69 -1.817 -7.404 1.330 1.00 0.00 O ATOM 963 CB LEU A 69 -5.024 -6.953 0.495 1.00 0.00 C ATOM 964 CG LEU A 69 -5.992 -6.246 -0.466 1.00 0.00 C ATOM 965 CD1 LEU A 69 -7.081 -5.558 0.351 1.00 0.00 C ATOM 966 CD2 LEU A 69 -5.319 -5.206 -1.358 1.00 0.00 C ATOM 0 H LEU A 69 -4.906 -8.510 -1.461 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.224 -6.530 -0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -5.527 -7.821 0.922 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.796 -6.279 1.320 1.00 0.00 H new ATOM 0 HG LEU A 69 -6.400 -7.013 -1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -7.775 -5.052 -0.320 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -7.621 -6.302 0.937 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -6.627 -4.828 1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -6.064 -4.749 -2.009 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -4.859 -4.437 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -4.553 -5.688 -1.965 1.00 0.00 H new ATOM 978 N LYS A 70 -3.095 -9.263 1.343 1.00 0.00 N ATOM 979 CA LYS A 70 -2.264 -9.948 2.322 1.00 0.00 C ATOM 980 C LYS A 70 -0.847 -10.108 1.782 1.00 0.00 C ATOM 981 O LYS A 70 0.115 -9.899 2.515 1.00 0.00 O ATOM 982 CB LYS A 70 -2.860 -11.306 2.713 1.00 0.00 C ATOM 983 CG LYS A 70 -4.093 -11.126 3.604 1.00 0.00 C ATOM 984 CD LYS A 70 -4.625 -12.459 4.149 1.00 0.00 C ATOM 985 CE LYS A 70 -5.179 -13.381 3.057 1.00 0.00 C ATOM 986 NZ LYS A 70 -6.286 -12.749 2.321 1.00 0.00 N ATOM 0 H LYS A 70 -3.904 -9.797 1.026 1.00 0.00 H new ATOM 0 HA LYS A 70 -2.229 -9.340 3.226 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.133 -11.860 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -2.111 -11.899 3.238 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.842 -10.471 4.438 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.879 -10.630 3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.823 -12.974 4.677 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.410 -12.258 4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.381 -13.641 2.361 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -5.526 -14.311 3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -6.702 -13.437 1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -7.013 -12.431 2.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.927 -11.931 1.788 1.00 0.00 H new ATOM 1000 N ALA A 71 -0.704 -10.467 0.507 1.00 0.00 N ATOM 1001 CA ALA A 71 0.611 -10.607 -0.096 1.00 0.00 C ATOM 1002 C ALA A 71 1.351 -9.265 -0.171 1.00 0.00 C ATOM 1003 O ALA A 71 2.556 -9.213 0.065 1.00 0.00 O ATOM 1004 CB ALA A 71 0.469 -11.260 -1.471 1.00 0.00 C ATOM 0 H ALA A 71 -1.482 -10.664 -0.122 1.00 0.00 H new ATOM 0 HA ALA A 71 1.222 -11.252 0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.453 -11.367 -1.927 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.011 -12.243 -1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.159 -10.636 -2.107 1.00 0.00 H new ATOM 1010 N LEU A 72 0.643 -8.179 -0.491 1.00 0.00 N ATOM 1011 CA LEU A 72 1.187 -6.834 -0.595 1.00 0.00 C ATOM 1012 C LEU A 72 1.757 -6.453 0.767 1.00 0.00 C ATOM 1013 O LEU A 72 2.896 -5.997 0.883 1.00 0.00 O ATOM 1014 CB LEU A 72 0.039 -5.913 -1.048 1.00 0.00 C ATOM 1015 CG LEU A 72 0.388 -4.708 -1.935 1.00 0.00 C ATOM 1016 CD1 LEU A 72 1.331 -5.048 -3.094 1.00 0.00 C ATOM 1017 CD2 LEU A 72 -0.935 -4.201 -2.528 1.00 0.00 C ATOM 0 H LEU A 72 -0.357 -8.219 -0.690 1.00 0.00 H new ATOM 0 HA LEU A 72 1.995 -6.751 -1.322 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.687 -6.524 -1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.460 -5.537 -0.155 1.00 0.00 H new ATOM 0 HG LEU A 72 0.904 -3.971 -1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.532 -4.148 -3.676 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.267 -5.441 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.865 -5.797 -3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -0.741 -3.341 -3.169 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -1.398 -4.994 -3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.607 -3.908 -1.721 1.00 0.00 H new ATOM 1029 N ALA A 73 0.946 -6.682 1.800 1.00 0.00 N ATOM 1030 CA ALA A 73 1.343 -6.472 3.179 1.00 0.00 C ATOM 1031 C ALA A 73 2.558 -7.336 3.536 1.00 0.00 C ATOM 1032 O ALA A 73 3.556 -6.818 4.032 1.00 0.00 O ATOM 1033 CB ALA A 73 0.152 -6.762 4.092 1.00 0.00 C ATOM 0 H ALA A 73 -0.010 -7.021 1.695 1.00 0.00 H new ATOM 0 HA ALA A 73 1.644 -5.434 3.318 1.00 0.00 H new ATOM 0 HB1 ALA A 73 0.443 -6.606 5.131 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -0.670 -6.092 3.841 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -0.168 -7.795 3.956 1.00 0.00 H new ATOM 1039 N ASP A 74 2.485 -8.649 3.290 1.00 0.00 N ATOM 1040 CA ASP A 74 3.570 -9.582 3.570 1.00 0.00 C ATOM 1041 C ASP A 74 4.880 -9.086 2.960 1.00 0.00 C ATOM 1042 O ASP A 74 5.873 -8.977 3.673 1.00 0.00 O ATOM 1043 CB ASP A 74 3.223 -10.982 3.053 1.00 0.00 C ATOM 1044 CG ASP A 74 4.371 -11.957 3.301 1.00 0.00 C ATOM 1045 OD1 ASP A 74 4.600 -12.277 4.487 1.00 0.00 O ATOM 1046 OD2 ASP A 74 5.002 -12.361 2.300 1.00 0.00 O ATOM 0 H ASP A 74 1.660 -9.093 2.887 1.00 0.00 H new ATOM 0 HA ASP A 74 3.702 -9.641 4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 74 2.321 -11.343 3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 74 3.005 -10.936 1.986 1.00 0.00 H new ATOM 1051 N TYR A 75 4.866 -8.778 1.658 1.00 0.00 N ATOM 1052 CA TYR A 75 6.010 -8.249 0.924 1.00 0.00 C ATOM 1053 C TYR A 75 6.651 -7.113 1.717 1.00 0.00 C ATOM 1054 O TYR A 75 7.754 -7.253 2.237 1.00 0.00 O ATOM 1055 CB TYR A 75 5.547 -7.772 -0.465 1.00 0.00 C ATOM 1056 CG TYR A 75 6.485 -6.830 -1.207 1.00 0.00 C ATOM 1057 CD1 TYR A 75 7.792 -7.225 -1.552 1.00 0.00 C ATOM 1058 CD2 TYR A 75 6.078 -5.506 -1.454 1.00 0.00 C ATOM 1059 CE1 TYR A 75 8.687 -6.289 -2.108 1.00 0.00 C ATOM 1060 CE2 TYR A 75 7.004 -4.554 -1.914 1.00 0.00 C ATOM 1061 CZ TYR A 75 8.306 -4.944 -2.258 1.00 0.00 C ATOM 1062 OH TYR A 75 9.222 -4.006 -2.637 1.00 0.00 O ATOM 0 H TYR A 75 4.036 -8.894 1.076 1.00 0.00 H new ATOM 0 HA TYR A 75 6.760 -9.028 0.788 1.00 0.00 H new ATOM 0 HB2 TYR A 75 5.381 -8.650 -1.089 1.00 0.00 H new ATOM 0 HB3 TYR A 75 4.584 -7.275 -0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 75 8.108 -8.245 -1.391 1.00 0.00 H new ATOM 0 HD2 TYR A 75 5.050 -5.220 -1.289 1.00 0.00 H new ATOM 0 HE1 TYR A 75 9.671 -6.607 -2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 75 6.712 -3.518 -2.003 1.00 0.00 H new ATOM 0 HH TYR A 75 9.024 -3.157 -2.190 1.00 0.00 H new ATOM 1072 N MET A 76 5.939 -5.994 1.839 1.00 0.00 N ATOM 1073 CA MET A 76 6.408 -4.811 2.530 1.00 0.00 C ATOM 1074 C MET A 76 6.756 -5.067 4.002 1.00 0.00 C ATOM 1075 O MET A 76 7.564 -4.333 4.564 1.00 0.00 O ATOM 1076 CB MET A 76 5.328 -3.744 2.347 1.00 0.00 C ATOM 1077 CG MET A 76 5.631 -2.866 1.130 1.00 0.00 C ATOM 1078 SD MET A 76 4.338 -1.707 0.622 1.00 0.00 S ATOM 1079 CE MET A 76 3.045 -2.830 0.063 1.00 0.00 C ATOM 0 H MET A 76 5.002 -5.890 1.450 1.00 0.00 H new ATOM 0 HA MET A 76 7.353 -4.475 2.103 1.00 0.00 H new ATOM 0 HB2 MET A 76 4.356 -4.222 2.223 1.00 0.00 H new ATOM 0 HB3 MET A 76 5.267 -3.125 3.242 1.00 0.00 H new ATOM 0 HG2 MET A 76 6.536 -2.296 1.339 1.00 0.00 H new ATOM 0 HG3 MET A 76 5.853 -3.519 0.286 1.00 0.00 H new ATOM 0 HE1 MET A 76 2.254 -2.260 -0.425 1.00 0.00 H new ATOM 0 HE2 MET A 76 3.465 -3.546 -0.643 1.00 0.00 H new ATOM 0 HE3 MET A 76 2.632 -3.364 0.919 1.00 0.00 H new ATOM 1089 N SER A 77 6.164 -6.080 4.638 1.00 0.00 N ATOM 1090 CA SER A 77 6.480 -6.443 6.015 1.00 0.00 C ATOM 1091 C SER A 77 7.716 -7.344 6.117 1.00 0.00 C ATOM 1092 O SER A 77 8.090 -7.701 7.234 1.00 0.00 O ATOM 1093 CB SER A 77 5.294 -7.180 6.641 1.00 0.00 C ATOM 1094 OG SER A 77 5.504 -7.354 8.034 1.00 0.00 O ATOM 0 H SER A 77 5.451 -6.671 4.209 1.00 0.00 H new ATOM 0 HA SER A 77 6.690 -5.514 6.545 1.00 0.00 H new ATOM 0 HB2 SER A 77 4.376 -6.617 6.472 1.00 0.00 H new ATOM 0 HB3 SER A 77 5.165 -8.150 6.161 1.00 0.00 H new ATOM 0 HG SER A 77 6.444 -7.577 8.198 1.00 0.00 H new ATOM 1100 N LYS A 78 8.306 -7.761 4.995 1.00 0.00 N ATOM 1101 CA LYS A 78 9.440 -8.670 4.953 1.00 0.00 C ATOM 1102 C LYS A 78 10.404 -8.072 3.935 1.00 0.00 C ATOM 1103 O LYS A 78 10.855 -8.740 3.005 1.00 0.00 O ATOM 1104 CB LYS A 78 8.884 -10.044 4.551 1.00 0.00 C ATOM 1105 CG LYS A 78 9.893 -11.196 4.632 1.00 0.00 C ATOM 1106 CD LYS A 78 9.176 -12.552 4.553 1.00 0.00 C ATOM 1107 CE LYS A 78 8.365 -12.714 3.260 1.00 0.00 C ATOM 1108 NZ LYS A 78 7.716 -14.034 3.192 1.00 0.00 N ATOM 0 H LYS A 78 7.996 -7.465 4.069 1.00 0.00 H new ATOM 0 HA LYS A 78 9.973 -8.799 5.895 1.00 0.00 H new ATOM 0 HB2 LYS A 78 8.035 -10.278 5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 78 8.505 -9.983 3.531 1.00 0.00 H new ATOM 0 HG2 LYS A 78 10.614 -11.112 3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 78 10.454 -11.130 5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 78 9.912 -13.353 4.619 1.00 0.00 H new ATOM 0 HD3 LYS A 78 8.512 -12.658 5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 78 7.608 -11.932 3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 78 9.021 -12.585 2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 7.176 -14.110 2.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 8.441 -14.779 3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 7.072 -14.146 4.001 1.00 0.00 H new ATOM 1122 N LEU A 79 10.687 -6.783 4.114 1.00 0.00 N ATOM 1123 CA LEU A 79 11.419 -5.962 3.200 1.00 0.00 C ATOM 1124 C LEU A 79 12.059 -4.867 4.047 1.00 0.00 C ATOM 1125 O LEU A 79 13.232 -4.534 3.777 1.00 0.00 O ATOM 1126 CB LEU A 79 10.334 -5.417 2.273 1.00 0.00 C ATOM 1127 CG LEU A 79 10.846 -4.434 1.245 1.00 0.00 C ATOM 1128 CD1 LEU A 79 11.662 -5.160 0.173 1.00 0.00 C ATOM 1129 CD2 LEU A 79 9.647 -3.731 0.617 1.00 0.00 C ATOM 1130 OXT LEU A 79 11.347 -4.395 4.963 1.00 0.00 O ATOM 0 H LEU A 79 10.390 -6.275 4.947 1.00 0.00 H new ATOM 0 HA LEU A 79 12.205 -6.452 2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 79 9.857 -6.251 1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 79 9.565 -4.932 2.875 1.00 0.00 H new ATOM 0 HG LEU A 79 11.498 -3.702 1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 79 12.024 -4.439 -0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 79 12.511 -5.661 0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 79 11.034 -5.899 -0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 79 9.994 -3.016 -0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 79 9.002 -4.469 0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 79 9.087 -3.205 1.391 1.00 0.00 H new TER 1142 LEU A 79 HETATM 1143 FE HEC A 80 0.414 4.369 -0.587 1.00 6.41 FE HETATM 1144 CHA HEC A 80 0.858 5.116 2.704 1.00 5.52 C HETATM 1145 CHB HEC A 80 -0.612 1.201 0.284 1.00 7.91 C HETATM 1146 CHC HEC A 80 0.575 3.443 -3.836 1.00 6.02 C HETATM 1147 CHD HEC A 80 0.772 7.645 -1.413 1.00 10.53 C HETATM 1148 NA HEC A 80 0.232 3.345 1.133 1.00 6.22 N HETATM 1149 C1A HEC A 80 0.513 3.809 2.398 1.00 6.23 C HETATM 1150 C2A HEC A 80 0.319 2.767 3.375 1.00 8.27 C HETATM 1151 C3A HEC A 80 -0.179 1.694 2.712 1.00 7.07 C HETATM 1152 C4A HEC A 80 -0.224 2.052 1.312 1.00 9.92 C HETATM 1153 CMA HEC A 80 -0.582 0.360 3.271 1.00 7.00 C HETATM 1154 CAA HEC A 80 0.598 2.930 4.843 1.00 7.29 C HETATM 1155 CBA HEC A 80 -0.460 3.774 5.565 1.00 11.15 C HETATM 1156 CGA HEC A 80 0.052 4.344 6.883 1.00 22.27 C HETATM 1157 O1A HEC A 80 1.208 4.754 6.929 1.00 18.65 O HETATM 1158 O2A HEC A 80 -0.709 4.374 7.845 1.00 17.21 O HETATM 1159 NB HEC A 80 0.009 2.695 -1.567 1.00 4.54 N HETATM 1160 C1B HEC A 80 -0.464 1.494 -1.068 1.00 10.91 C HETATM 1161 C2B HEC A 80 -0.612 0.532 -2.138 1.00 5.88 C HETATM 1162 C3B HEC A 80 0.022 1.076 -3.212 1.00 -0.05 C HETATM 1163 C4B HEC A 80 0.203 2.478 -2.907 1.00 4.49 C HETATM 1164 CMB HEC A 80 -1.206 -0.838 -1.971 1.00 4.31 C HETATM 1165 CAB HEC A 80 0.520 0.443 -4.492 1.00 6.35 C HETATM 1166 CBB HEC A 80 0.062 -0.967 -4.880 1.00 6.48 C HETATM 1167 NC HEC A 80 0.588 5.361 -2.299 1.00 3.58 N HETATM 1168 C1C HEC A 80 0.638 4.808 -3.564 1.00 4.45 C HETATM 1169 C2C HEC A 80 0.818 5.839 -4.552 1.00 5.77 C HETATM 1170 C3C HEC A 80 0.984 7.011 -3.876 1.00 8.44 C HETATM 1171 C4C HEC A 80 0.780 6.719 -2.463 1.00 11.13 C HETATM 1172 CMC HEC A 80 0.883 5.580 -6.035 1.00 8.62 C HETATM 1173 CAC HEC A 80 1.368 8.357 -4.446 1.00 3.39 C HETATM 1174 CBC HEC A 80 0.202 9.100 -5.107 1.00 10.94 C HETATM 1175 ND HEC A 80 0.618 6.047 0.454 1.00 4.28 N HETATM 1176 C1D HEC A 80 0.676 7.323 -0.055 1.00 5.02 C HETATM 1177 C2D HEC A 80 0.531 8.273 1.025 1.00 3.97 C HETATM 1178 C3D HEC A 80 0.535 7.577 2.201 1.00 5.11 C HETATM 1179 C4D HEC A 80 0.707 6.185 1.830 1.00 9.05 C HETATM 1180 CMD HEC A 80 0.323 9.744 0.806 1.00 5.28 C HETATM 1181 CAD HEC A 80 0.273 8.139 3.592 1.00 9.04 C HETATM 1182 CBD HEC A 80 0.766 7.414 4.861 1.00 6.36 C HETATM 1183 CGD HEC A 80 0.567 8.311 6.074 1.00 6.46 C HETATM 1184 O1D HEC A 80 1.521 8.982 6.461 1.00 8.25 O HETATM 1185 O2D HEC A 80 -0.540 8.327 6.606 1.00 15.15 O HETATM 0 HMD3 HEC A 80 1.168 10.153 0.252 1.00 5.28 H new HETATM 0 HMD2 HEC A 80 -0.593 9.901 0.237 1.00 5.28 H new HETATM 0 HMD1 HEC A 80 0.243 10.248 1.769 1.00 5.28 H new HETATM 0 HMC3 HEC A 80 1.719 4.914 -6.252 1.00 8.62 H new HETATM 0 HMC2 HEC A 80 -0.046 5.115 -6.364 1.00 8.62 H new HETATM 0 HMC1 HEC A 80 1.024 6.523 -6.563 1.00 8.62 H new HETATM 0 HMB3 HEC A 80 -0.618 -1.404 -1.248 1.00 4.31 H new HETATM 0 HMB2 HEC A 80 -2.232 -0.749 -1.614 1.00 4.31 H new HETATM 0 HMB1 HEC A 80 -1.199 -1.357 -2.930 1.00 4.31 H new HETATM 0 HMA3 HEC A 80 0.278 -0.109 3.748 1.00 7.00 H new HETATM 0 HMA2 HEC A 80 -1.374 0.498 4.007 1.00 7.00 H new HETATM 0 HMA1 HEC A 80 -0.943 -0.278 2.465 1.00 7.00 H new HETATM 0 HBD2 HEC A 80 0.220 6.480 4.994 1.00 6.36 H new HETATM 0 HBD1 HEC A 80 1.820 7.155 4.757 1.00 6.36 H new HETATM 0 HBC3 HEC A 80 -0.193 8.501 -5.927 1.00 10.94 H new HETATM 0 HBC2 HEC A 80 -0.584 9.271 -4.372 1.00 10.94 H new HETATM 0 HBC1 HEC A 80 0.553 10.057 -5.493 1.00 10.94 H new HETATM 0 HBB3 HEC A 80 0.361 -1.673 -4.105 1.00 6.48 H new HETATM 0 HBB2 HEC A 80 -1.023 -0.981 -4.985 1.00 6.48 H new HETATM 0 HBB1 HEC A 80 0.522 -1.251 -5.826 1.00 6.48 H new HETATM 0 HBA2 HEC A 80 -0.774 4.592 4.916 1.00 11.15 H new HETATM 0 HBA1 HEC A 80 -1.342 3.162 5.755 1.00 11.15 H new HETATM 0 HAD2 HEC A 80 0.700 9.142 3.614 1.00 9.04 H new HETATM 0 HAD1 HEC A 80 -0.807 8.250 3.690 1.00 9.04 H new HETATM 0 HAA2 HEC A 80 0.649 1.946 5.309 1.00 7.29 H new HETATM 0 HAA1 HEC A 80 1.575 3.395 4.972 1.00 7.29 H new HETATM 0 HHD HEC A 80 0.846 8.701 -1.674 1.00 10.53 H new HETATM 0 HHC HEC A 80 0.834 3.111 -4.841 1.00 6.02 H new HETATM 0 HHB HEC A 80 -1.060 0.245 0.554 1.00 7.91 H new HETATM 0 HHA HEC A 80 1.273 5.317 3.691 1.00 5.52 H new