USER MOD reduce.3.24.130724 H: found=0, std=0, add=601, rem=0, adj=26 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 44 TYR OH : rot 94:sc= 2.12 USER MOD Set 1.2: A 49 TYR OH : rot 175:sc= 1.14 USER MOD Set 1.3: A 54 LYS NZ :NH3+ 159:sc= 0.853 (180deg=-0.0324) USER MOD Set 1.4: A 57 MET CE :methyl 168:sc= -0.465 (180deg=-1.48) USER MOD Set 2.1: A 41 MET CE :methyl -132:sc= -1.23 (180deg=-3.32!) USER MOD Set 2.2: A 76 MET CE :methyl 161:sc= -2.19 (180deg=-1.28) USER MOD Single : A 1 ALA N :NH3+ -116:sc= 0.165 (180deg=0) USER MOD Single : A 7 TYR OH : rot -168:sc= 1.22 USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0097) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0115 USER MOD Single : A 19 SER OG : rot 180:sc= 0.069 USER MOD Single : A 20 LYS NZ :NH3+ -176:sc= 0.409 (180deg=0.404) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 22:sc= 0.725 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0543) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 0.868 (180deg=0.863) USER MOD Single : A 32 GLN : amide:sc= 1.22 K(o=1.2,f=0.52) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -164:sc= 0.897 (180deg=0.732) USER MOD Single : A 42 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0411) USER MOD Single : A 48 SER OG : rot -76:sc= 1.38 USER MOD Single : A 56 MET CE :methyl 170:sc=-3.49e-05 (180deg=-0.129) USER MOD Single : A 58 THR OG1 : rot 180:sc=-0.00364 USER MOD Single : A 59 ASN : amide:sc= 0.451 X(o=0.45,f=-0.032) USER MOD Single : A 62 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0309) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 13:sc= 0.684 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= -0.206 (180deg=-0.206) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 SER OG : rot -41:sc= 0.646 USER MOD Single : A 78 LYS NZ :NH3+ -142:sc= 0.153 (180deg=-0.121) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.072 -12.964 -8.980 1.00 0.00 N ATOM 2 CA ALA A 1 4.179 -13.584 -7.984 1.00 0.00 C ATOM 3 C ALA A 1 3.268 -12.509 -7.398 1.00 0.00 C ATOM 4 O ALA A 1 3.561 -11.328 -7.594 1.00 0.00 O ATOM 5 CB ALA A 1 4.988 -14.264 -6.874 1.00 0.00 C ATOM 0 H1 ALA A 1 4.870 -13.359 -9.921 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.915 -11.936 -8.995 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.062 -13.159 -8.728 1.00 0.00 H new ATOM 0 HA ALA A 1 3.576 -14.350 -8.471 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.307 -14.714 -6.151 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.621 -15.038 -7.307 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.612 -13.524 -6.373 1.00 0.00 H new ATOM 13 N ASP A 2 2.188 -12.905 -6.716 1.00 0.00 N ATOM 14 CA ASP A 2 1.268 -11.964 -6.087 1.00 0.00 C ATOM 15 C ASP A 2 2.025 -11.114 -5.059 1.00 0.00 C ATOM 16 O ASP A 2 3.081 -11.519 -4.575 1.00 0.00 O ATOM 17 CB ASP A 2 0.094 -12.724 -5.453 1.00 0.00 C ATOM 18 CG ASP A 2 -0.985 -11.799 -4.889 1.00 0.00 C ATOM 19 OD1 ASP A 2 -1.086 -10.657 -5.390 1.00 0.00 O ATOM 20 OD2 ASP A 2 -1.692 -12.256 -3.966 1.00 0.00 O ATOM 0 H ASP A 2 1.932 -13.884 -6.587 1.00 0.00 H new ATOM 0 HA ASP A 2 0.854 -11.290 -6.837 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.353 -13.380 -6.200 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.471 -13.362 -4.654 1.00 0.00 H new ATOM 25 N GLY A 3 1.514 -9.920 -4.757 1.00 0.00 N ATOM 26 CA GLY A 3 2.140 -8.965 -3.858 1.00 0.00 C ATOM 27 C GLY A 3 3.297 -8.277 -4.580 1.00 0.00 C ATOM 28 O GLY A 3 3.269 -7.074 -4.820 1.00 0.00 O ATOM 0 H GLY A 3 0.631 -9.587 -5.143 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.410 -8.225 -3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.504 -9.473 -2.965 1.00 0.00 H new ATOM 32 N ALA A 4 4.294 -9.061 -4.982 1.00 0.00 N ATOM 33 CA ALA A 4 5.472 -8.570 -5.681 1.00 0.00 C ATOM 34 C ALA A 4 5.083 -7.878 -6.988 1.00 0.00 C ATOM 35 O ALA A 4 5.441 -6.724 -7.215 1.00 0.00 O ATOM 36 CB ALA A 4 6.449 -9.724 -5.922 1.00 0.00 C ATOM 0 H ALA A 4 4.304 -10.069 -4.828 1.00 0.00 H new ATOM 0 HA ALA A 4 5.969 -7.825 -5.060 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.330 -9.352 -6.446 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.749 -10.152 -4.966 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.964 -10.491 -6.527 1.00 0.00 H new ATOM 42 N ALA A 5 4.338 -8.583 -7.845 1.00 0.00 N ATOM 43 CA ALA A 5 3.903 -8.050 -9.130 1.00 0.00 C ATOM 44 C ALA A 5 3.098 -6.761 -8.948 1.00 0.00 C ATOM 45 O ALA A 5 3.295 -5.792 -9.674 1.00 0.00 O ATOM 46 CB ALA A 5 3.085 -9.107 -9.877 1.00 0.00 C ATOM 0 H ALA A 5 4.023 -9.536 -7.664 1.00 0.00 H new ATOM 0 HA ALA A 5 4.784 -7.803 -9.723 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.761 -8.705 -10.837 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.699 -9.992 -10.043 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.211 -9.377 -9.284 1.00 0.00 H new ATOM 52 N LEU A 6 2.188 -6.755 -7.974 1.00 0.00 N ATOM 53 CA LEU A 6 1.327 -5.655 -7.643 1.00 0.00 C ATOM 54 C LEU A 6 2.145 -4.445 -7.176 1.00 0.00 C ATOM 55 O LEU A 6 1.878 -3.318 -7.590 1.00 0.00 O ATOM 56 CB LEU A 6 0.406 -6.182 -6.545 1.00 0.00 C ATOM 57 CG LEU A 6 -0.769 -7.017 -7.075 1.00 0.00 C ATOM 58 CD1 LEU A 6 -0.347 -8.327 -7.754 1.00 0.00 C ATOM 59 CD2 LEU A 6 -1.698 -7.332 -5.901 1.00 0.00 C ATOM 0 H LEU A 6 2.036 -7.565 -7.373 1.00 0.00 H new ATOM 0 HA LEU A 6 0.753 -5.306 -8.502 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.990 -6.790 -5.854 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.014 -5.339 -5.976 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.266 -6.425 -7.844 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.233 -8.859 -8.101 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.299 -8.105 -8.604 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.193 -8.949 -7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.542 -7.925 -6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.150 -7.894 -5.144 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.065 -6.402 -5.468 1.00 0.00 H new ATOM 71 N TYR A 7 3.139 -4.678 -6.313 1.00 0.00 N ATOM 72 CA TYR A 7 3.958 -3.621 -5.733 1.00 0.00 C ATOM 73 C TYR A 7 4.603 -2.709 -6.766 1.00 0.00 C ATOM 74 O TYR A 7 4.696 -1.504 -6.545 1.00 0.00 O ATOM 75 CB TYR A 7 5.057 -4.205 -4.847 1.00 0.00 C ATOM 76 CG TYR A 7 5.749 -3.139 -4.016 1.00 0.00 C ATOM 77 CD1 TYR A 7 4.987 -2.378 -3.111 1.00 0.00 C ATOM 78 CD2 TYR A 7 7.069 -2.747 -4.310 1.00 0.00 C ATOM 79 CE1 TYR A 7 5.538 -1.239 -2.500 1.00 0.00 C ATOM 80 CE2 TYR A 7 7.632 -1.630 -3.668 1.00 0.00 C ATOM 81 CZ TYR A 7 6.858 -0.861 -2.784 1.00 0.00 C ATOM 82 OH TYR A 7 7.358 0.278 -2.235 1.00 0.00 O ATOM 0 H TYR A 7 3.396 -5.614 -5.998 1.00 0.00 H new ATOM 0 HA TYR A 7 3.268 -3.018 -5.143 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.627 -4.957 -4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.793 -4.712 -5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.972 -2.671 -2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.650 -3.305 -5.030 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.945 -0.655 -1.812 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.662 -1.363 -3.855 1.00 0.00 H new ATOM 0 HH TYR A 7 8.203 0.510 -2.675 1.00 0.00 H new ATOM 92 N LYS A 8 5.092 -3.306 -7.853 1.00 0.00 N ATOM 93 CA LYS A 8 5.790 -2.627 -8.943 1.00 0.00 C ATOM 94 C LYS A 8 5.309 -1.186 -9.172 1.00 0.00 C ATOM 95 O LYS A 8 6.103 -0.254 -9.106 1.00 0.00 O ATOM 96 CB LYS A 8 5.688 -3.445 -10.238 1.00 0.00 C ATOM 97 CG LYS A 8 6.348 -4.831 -10.159 1.00 0.00 C ATOM 98 CD LYS A 8 7.844 -4.822 -9.802 1.00 0.00 C ATOM 99 CE LYS A 8 8.693 -3.920 -10.709 1.00 0.00 C ATOM 100 NZ LYS A 8 8.548 -4.276 -12.131 1.00 0.00 N ATOM 0 H LYS A 8 5.010 -4.311 -8.003 1.00 0.00 H new ATOM 0 HA LYS A 8 6.835 -2.554 -8.642 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.636 -3.570 -10.494 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.149 -2.881 -11.049 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.817 -5.427 -9.417 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.223 -5.331 -11.119 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.959 -4.494 -8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.227 -5.841 -9.858 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.400 -2.880 -10.564 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.741 -3.999 -10.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.176 -3.677 -12.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.803 -5.275 -12.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.562 -4.128 -12.427 1.00 0.00 H new ATOM 114 N SER A 9 4.015 -0.984 -9.417 1.00 0.00 N ATOM 115 CA SER A 9 3.453 0.336 -9.670 1.00 0.00 C ATOM 116 C SER A 9 3.626 1.303 -8.488 1.00 0.00 C ATOM 117 O SER A 9 3.920 2.484 -8.668 1.00 0.00 O ATOM 118 CB SER A 9 1.968 0.156 -9.993 1.00 0.00 C ATOM 119 OG SER A 9 1.818 -0.912 -10.912 1.00 0.00 O ATOM 0 H SER A 9 3.327 -1.736 -9.445 1.00 0.00 H new ATOM 0 HA SER A 9 3.991 0.786 -10.504 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.408 -0.051 -9.081 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.561 1.075 -10.415 1.00 0.00 H new ATOM 0 HG SER A 9 0.868 -1.033 -11.121 1.00 0.00 H new ATOM 125 N CYS A 10 3.440 0.793 -7.269 1.00 0.00 N ATOM 126 CA CYS A 10 3.461 1.544 -6.019 1.00 0.00 C ATOM 127 C CYS A 10 4.814 2.218 -5.810 1.00 0.00 C ATOM 128 O CYS A 10 4.898 3.273 -5.172 1.00 0.00 O ATOM 129 CB CYS A 10 3.129 0.623 -4.838 1.00 0.00 C ATOM 130 SG CYS A 10 1.853 -0.644 -5.096 1.00 0.00 S ATOM 0 H CYS A 10 3.263 -0.201 -7.123 1.00 0.00 H new ATOM 0 HA CYS A 10 2.702 2.324 -6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.047 0.119 -4.536 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.818 1.248 -4.001 1.00 0.00 H new ATOM 135 N ILE A 11 5.870 1.614 -6.374 1.00 0.00 N ATOM 136 CA ILE A 11 7.221 2.157 -6.355 1.00 0.00 C ATOM 137 C ILE A 11 7.181 3.629 -6.770 1.00 0.00 C ATOM 138 O ILE A 11 7.937 4.430 -6.225 1.00 0.00 O ATOM 139 CB ILE A 11 8.150 1.348 -7.282 1.00 0.00 C ATOM 140 CG1 ILE A 11 8.286 -0.093 -6.754 1.00 0.00 C ATOM 141 CG2 ILE A 11 9.544 1.984 -7.418 1.00 0.00 C ATOM 142 CD1 ILE A 11 9.113 -1.008 -7.662 1.00 0.00 C ATOM 0 H ILE A 11 5.800 0.721 -6.862 1.00 0.00 H new ATOM 0 HA ILE A 11 7.622 2.083 -5.344 1.00 0.00 H new ATOM 0 HB ILE A 11 7.696 1.345 -8.273 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.745 -0.066 -5.766 1.00 0.00 H new ATOM 0 HG13 ILE A 11 7.291 -0.521 -6.632 1.00 0.00 H new ATOM 0 HG21 ILE A 11 10.159 1.375 -8.081 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.447 2.987 -7.832 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.015 2.041 -6.437 1.00 0.00 H new ATOM 0 HD11 ILE A 11 9.164 -2.005 -7.224 1.00 0.00 H new ATOM 0 HD12 ILE A 11 8.644 -1.066 -8.644 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.120 -0.605 -7.765 1.00 0.00 H new ATOM 154 N GLY A 12 6.287 3.986 -7.702 1.00 0.00 N ATOM 155 CA GLY A 12 6.107 5.350 -8.165 1.00 0.00 C ATOM 156 C GLY A 12 6.056 6.360 -7.017 1.00 0.00 C ATOM 157 O GLY A 12 6.658 7.426 -7.129 1.00 0.00 O ATOM 0 H GLY A 12 5.664 3.318 -8.156 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.923 5.612 -8.838 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.185 5.415 -8.742 1.00 0.00 H new ATOM 161 N CYS A 13 5.364 6.030 -5.916 1.00 0.00 N ATOM 162 CA CYS A 13 5.239 6.939 -4.777 1.00 0.00 C ATOM 163 C CYS A 13 6.088 6.485 -3.597 1.00 0.00 C ATOM 164 O CYS A 13 6.599 7.328 -2.870 1.00 0.00 O ATOM 165 CB CYS A 13 3.779 7.068 -4.341 1.00 0.00 C ATOM 166 SG CYS A 13 2.767 8.169 -5.374 1.00 0.00 S ATOM 0 H CYS A 13 4.884 5.138 -5.795 1.00 0.00 H new ATOM 0 HA CYS A 13 5.603 7.913 -5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.326 6.077 -4.340 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.752 7.431 -3.314 1.00 0.00 H new ATOM 171 N HIS A 14 6.258 5.174 -3.402 1.00 0.00 N ATOM 172 CA HIS A 14 6.946 4.646 -2.229 1.00 0.00 C ATOM 173 C HIS A 14 8.434 4.341 -2.422 1.00 0.00 C ATOM 174 O HIS A 14 9.199 4.405 -1.459 1.00 0.00 O ATOM 175 CB HIS A 14 6.168 3.423 -1.751 1.00 0.00 C ATOM 176 CG HIS A 14 4.805 3.794 -1.244 1.00 0.00 C ATOM 177 ND1 HIS A 14 4.650 4.621 -0.147 1.00 0.00 N ATOM 178 CD2 HIS A 14 3.534 3.560 -1.709 1.00 0.00 C ATOM 179 CE1 HIS A 14 3.338 4.703 0.093 1.00 0.00 C ATOM 180 NE2 HIS A 14 2.592 4.041 -0.798 1.00 0.00 N ATOM 0 H HIS A 14 5.925 4.458 -4.048 1.00 0.00 H new ATOM 0 HA HIS A 14 6.958 5.430 -1.472 1.00 0.00 H new ATOM 0 HB2 HIS A 14 6.070 2.711 -2.571 1.00 0.00 H new ATOM 0 HB3 HIS A 14 6.727 2.923 -0.960 1.00 0.00 H new ATOM 0 HD1 HIS A 14 5.394 5.080 0.378 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.298 3.074 -2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.921 5.250 0.925 1.00 0.00 H new ATOM 188 N GLY A 15 8.875 4.047 -3.643 1.00 0.00 N ATOM 189 CA GLY A 15 10.258 3.685 -3.913 1.00 0.00 C ATOM 190 C GLY A 15 10.473 2.182 -3.739 1.00 0.00 C ATOM 191 O GLY A 15 9.591 1.471 -3.257 1.00 0.00 O ATOM 0 H GLY A 15 8.280 4.054 -4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.523 3.979 -4.928 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.919 4.231 -3.240 1.00 0.00 H new ATOM 195 N ALA A 16 11.647 1.694 -4.156 1.00 0.00 N ATOM 196 CA ALA A 16 11.993 0.278 -4.106 1.00 0.00 C ATOM 197 C ALA A 16 11.757 -0.292 -2.708 1.00 0.00 C ATOM 198 O ALA A 16 10.855 -1.100 -2.508 1.00 0.00 O ATOM 199 CB ALA A 16 13.442 0.077 -4.565 1.00 0.00 C ATOM 0 H ALA A 16 12.387 2.281 -4.541 1.00 0.00 H new ATOM 0 HA ALA A 16 11.343 -0.270 -4.788 1.00 0.00 H new ATOM 0 HB1 ALA A 16 13.693 -0.983 -4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 16 13.553 0.438 -5.588 1.00 0.00 H new ATOM 0 HB3 ALA A 16 14.112 0.633 -3.909 1.00 0.00 H new ATOM 205 N ASP A 17 12.516 0.180 -1.718 1.00 0.00 N ATOM 206 CA ASP A 17 12.391 -0.270 -0.333 1.00 0.00 C ATOM 207 C ASP A 17 11.271 0.489 0.384 1.00 0.00 C ATOM 208 O ASP A 17 11.409 0.799 1.560 1.00 0.00 O ATOM 209 CB ASP A 17 13.734 -0.087 0.391 1.00 0.00 C ATOM 210 CG ASP A 17 14.889 -0.751 -0.351 1.00 0.00 C ATOM 211 OD1 ASP A 17 15.448 -0.068 -1.238 1.00 0.00 O ATOM 212 OD2 ASP A 17 15.190 -1.920 -0.031 1.00 0.00 O ATOM 0 H ASP A 17 13.237 0.888 -1.856 1.00 0.00 H new ATOM 0 HA ASP A 17 12.129 -1.328 -0.324 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.941 0.977 0.503 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.662 -0.505 1.395 1.00 0.00 H new ATOM 217 N GLY A 18 10.194 0.838 -0.334 1.00 0.00 N ATOM 218 CA GLY A 18 9.042 1.594 0.144 1.00 0.00 C ATOM 219 C GLY A 18 9.400 2.721 1.116 1.00 0.00 C ATOM 220 O GLY A 18 8.651 2.996 2.056 1.00 0.00 O ATOM 0 H GLY A 18 10.105 0.583 -1.318 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.518 2.019 -0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.349 0.910 0.635 1.00 0.00 H new ATOM 224 N SER A 19 10.533 3.382 0.876 1.00 0.00 N ATOM 225 CA SER A 19 11.173 4.300 1.789 1.00 0.00 C ATOM 226 C SER A 19 10.911 5.782 1.542 1.00 0.00 C ATOM 227 O SER A 19 10.992 6.550 2.500 1.00 0.00 O ATOM 228 CB SER A 19 12.672 3.998 1.701 1.00 0.00 C ATOM 229 OG SER A 19 13.038 3.796 0.342 1.00 0.00 O ATOM 0 H SER A 19 11.043 3.280 -0.001 1.00 0.00 H new ATOM 0 HA SER A 19 10.750 4.138 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.245 4.823 2.124 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.910 3.111 2.288 1.00 0.00 H new ATOM 0 HG SER A 19 13.998 3.605 0.287 1.00 0.00 H new ATOM 235 N LYS A 20 10.581 6.230 0.325 1.00 0.00 N ATOM 236 CA LYS A 20 10.489 7.666 0.065 1.00 0.00 C ATOM 237 C LYS A 20 9.170 8.278 0.553 1.00 0.00 C ATOM 238 O LYS A 20 8.644 9.186 -0.085 1.00 0.00 O ATOM 239 CB LYS A 20 10.806 7.936 -1.419 1.00 0.00 C ATOM 240 CG LYS A 20 9.645 7.711 -2.398 1.00 0.00 C ATOM 241 CD LYS A 20 10.186 7.552 -3.827 1.00 0.00 C ATOM 242 CE LYS A 20 9.037 7.447 -4.835 1.00 0.00 C ATOM 243 NZ LYS A 20 9.508 7.416 -6.228 1.00 0.00 N ATOM 0 H LYS A 20 10.378 5.633 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 20 11.241 8.185 0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.146 8.967 -1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.637 7.297 -1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.084 6.821 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.953 8.552 -2.354 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.819 8.403 -4.078 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.811 6.661 -3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.460 6.545 -4.630 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.363 8.293 -4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.691 7.413 -6.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.093 8.255 -6.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.074 6.558 -6.384 1.00 0.00 H new ATOM 257 N ALA A 21 8.649 7.827 1.704 1.00 0.00 N ATOM 258 CA ALA A 21 7.354 8.266 2.207 1.00 0.00 C ATOM 259 C ALA A 21 6.335 8.035 1.093 1.00 0.00 C ATOM 260 O ALA A 21 6.071 6.894 0.706 1.00 0.00 O ATOM 261 CB ALA A 21 7.462 9.702 2.748 1.00 0.00 C ATOM 0 H ALA A 21 9.118 7.150 2.305 1.00 0.00 H new ATOM 0 HA ALA A 21 7.007 7.694 3.067 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.490 10.024 3.122 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.191 9.732 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.782 10.369 1.948 1.00 0.00 H new ATOM 267 N ALA A 22 5.808 9.141 0.592 1.00 0.00 N ATOM 268 CA ALA A 22 4.946 9.300 -0.560 1.00 0.00 C ATOM 269 C ALA A 22 4.720 10.800 -0.732 1.00 0.00 C ATOM 270 O ALA A 22 5.097 11.575 0.148 1.00 0.00 O ATOM 271 CB ALA A 22 3.657 8.494 -0.429 1.00 0.00 C ATOM 0 H ALA A 22 5.996 10.042 1.032 1.00 0.00 H new ATOM 0 HA ALA A 22 5.411 8.897 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.042 8.644 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.898 7.436 -0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.109 8.825 0.453 1.00 0.00 H new ATOM 277 N MET A 23 4.141 11.198 -1.870 1.00 0.00 N ATOM 278 CA MET A 23 3.895 12.586 -2.244 1.00 0.00 C ATOM 279 C MET A 23 3.358 13.411 -1.067 1.00 0.00 C ATOM 280 O MET A 23 2.215 13.225 -0.656 1.00 0.00 O ATOM 281 CB MET A 23 2.933 12.630 -3.441 1.00 0.00 C ATOM 282 CG MET A 23 3.563 12.039 -4.710 1.00 0.00 C ATOM 283 SD MET A 23 2.495 12.095 -6.171 1.00 0.00 S ATOM 284 CE MET A 23 3.625 11.413 -7.404 1.00 0.00 C ATOM 0 H MET A 23 3.821 10.536 -2.577 1.00 0.00 H new ATOM 0 HA MET A 23 4.844 13.039 -2.531 1.00 0.00 H new ATOM 0 HB2 MET A 23 2.025 12.078 -3.197 1.00 0.00 H new ATOM 0 HB3 MET A 23 2.637 13.662 -3.630 1.00 0.00 H new ATOM 0 HG2 MET A 23 4.485 12.578 -4.928 1.00 0.00 H new ATOM 0 HG3 MET A 23 3.838 11.002 -4.516 1.00 0.00 H new ATOM 0 HE1 MET A 23 3.127 11.375 -8.373 1.00 0.00 H new ATOM 0 HE2 MET A 23 4.510 12.045 -7.476 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.921 10.407 -7.109 1.00 0.00 H new ATOM 294 N GLY A 24 4.189 14.314 -0.537 1.00 0.00 N ATOM 295 CA GLY A 24 3.885 15.166 0.602 1.00 0.00 C ATOM 296 C GLY A 24 4.685 14.677 1.807 1.00 0.00 C ATOM 297 O GLY A 24 5.850 15.032 1.967 1.00 0.00 O ATOM 0 H GLY A 24 5.126 14.472 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.137 16.202 0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.818 15.138 0.821 1.00 0.00 H new ATOM 301 N SER A 25 4.059 13.879 2.672 1.00 0.00 N ATOM 302 CA SER A 25 4.661 13.265 3.850 1.00 0.00 C ATOM 303 C SER A 25 3.771 12.079 4.204 1.00 0.00 C ATOM 304 O SER A 25 2.550 12.200 4.113 1.00 0.00 O ATOM 305 CB SER A 25 4.743 14.273 5.001 1.00 0.00 C ATOM 306 OG SER A 25 5.739 15.242 4.740 1.00 0.00 O ATOM 0 H SER A 25 3.075 13.634 2.564 1.00 0.00 H new ATOM 0 HA SER A 25 5.683 12.939 3.659 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.778 14.762 5.134 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.968 13.753 5.932 1.00 0.00 H new ATOM 0 HG SER A 25 5.914 15.280 3.776 1.00 0.00 H new ATOM 312 N ALA A 26 4.347 10.931 4.562 1.00 0.00 N ATOM 313 CA ALA A 26 3.587 9.715 4.789 1.00 0.00 C ATOM 314 C ALA A 26 4.470 8.708 5.519 1.00 0.00 C ATOM 315 O ALA A 26 5.692 8.768 5.383 1.00 0.00 O ATOM 316 CB ALA A 26 3.189 9.163 3.412 1.00 0.00 C ATOM 0 H ALA A 26 5.352 10.824 4.701 1.00 0.00 H new ATOM 0 HA ALA A 26 2.700 9.906 5.393 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.614 8.246 3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.583 9.900 2.886 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.087 8.950 2.832 1.00 0.00 H new ATOM 322 N LYS A 27 3.869 7.801 6.295 1.00 0.00 N ATOM 323 CA LYS A 27 4.534 6.698 6.931 1.00 0.00 C ATOM 324 C LYS A 27 5.165 5.896 5.797 1.00 0.00 C ATOM 325 O LYS A 27 4.431 5.446 4.915 1.00 0.00 O ATOM 326 CB LYS A 27 3.430 5.875 7.604 1.00 0.00 C ATOM 327 CG LYS A 27 3.004 6.469 8.950 1.00 0.00 C ATOM 328 CD LYS A 27 1.731 5.762 9.434 1.00 0.00 C ATOM 329 CE LYS A 27 1.233 6.316 10.772 1.00 0.00 C ATOM 330 NZ LYS A 27 2.189 6.064 11.865 1.00 0.00 N ATOM 0 H LYS A 27 2.869 7.830 6.494 1.00 0.00 H new ATOM 0 HA LYS A 27 5.288 6.987 7.663 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.565 5.821 6.943 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.781 4.854 7.754 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.802 6.349 9.683 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.823 7.539 8.848 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.949 5.873 8.683 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.927 4.695 9.535 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.063 7.389 10.679 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.273 5.861 11.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.770 6.363 12.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.410 5.049 11.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.062 6.602 11.693 1.00 0.00 H new ATOM 344 N PRO A 28 6.496 5.744 5.750 1.00 0.00 N ATOM 345 CA PRO A 28 7.099 4.973 4.689 1.00 0.00 C ATOM 346 C PRO A 28 6.585 3.545 4.811 1.00 0.00 C ATOM 347 O PRO A 28 6.329 3.053 5.910 1.00 0.00 O ATOM 348 CB PRO A 28 8.611 5.090 4.894 1.00 0.00 C ATOM 349 CG PRO A 28 8.741 5.346 6.396 1.00 0.00 C ATOM 350 CD PRO A 28 7.486 6.157 6.729 1.00 0.00 C ATOM 0 HA PRO A 28 6.853 5.319 3.685 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.130 4.179 4.594 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.035 5.906 4.308 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.778 4.414 6.960 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.651 5.898 6.632 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.144 5.955 7.744 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.680 7.228 6.665 1.00 0.00 H new ATOM 358 N VAL A 29 6.384 2.891 3.674 1.00 0.00 N ATOM 359 CA VAL A 29 5.890 1.531 3.658 1.00 0.00 C ATOM 360 C VAL A 29 6.959 0.617 4.264 1.00 0.00 C ATOM 361 O VAL A 29 6.607 -0.317 4.985 1.00 0.00 O ATOM 362 CB VAL A 29 5.486 1.174 2.220 1.00 0.00 C ATOM 363 CG1 VAL A 29 5.307 -0.330 2.043 1.00 0.00 C ATOM 364 CG2 VAL A 29 4.161 1.869 1.880 1.00 0.00 C ATOM 0 H VAL A 29 6.558 3.287 2.750 1.00 0.00 H new ATOM 0 HA VAL A 29 4.996 1.404 4.268 1.00 0.00 H new ATOM 0 HB VAL A 29 6.283 1.508 1.555 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.021 -0.544 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.244 -0.837 2.272 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.527 -0.685 2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.870 1.619 0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.387 1.534 2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.283 2.949 1.968 1.00 0.00 H new ATOM 374 N LYS A 30 8.234 0.928 3.978 1.00 0.00 N ATOM 375 CA LYS A 30 9.447 0.256 4.436 1.00 0.00 C ATOM 376 C LYS A 30 9.224 -0.436 5.781 1.00 0.00 C ATOM 377 O LYS A 30 9.259 0.211 6.828 1.00 0.00 O ATOM 378 CB LYS A 30 10.596 1.277 4.533 1.00 0.00 C ATOM 379 CG LYS A 30 11.984 0.615 4.544 1.00 0.00 C ATOM 380 CD LYS A 30 12.436 0.100 5.918 1.00 0.00 C ATOM 381 CE LYS A 30 13.779 -0.630 5.804 1.00 0.00 C ATOM 382 NZ LYS A 30 13.632 -1.927 5.115 1.00 0.00 N ATOM 0 H LYS A 30 8.453 1.719 3.372 1.00 0.00 H new ATOM 0 HA LYS A 30 9.712 -0.515 3.713 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.535 1.967 3.691 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.474 1.869 5.440 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.980 -0.218 3.842 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.718 1.334 4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.527 0.934 6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.683 -0.574 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.489 -0.006 5.260 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.193 -0.790 6.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.552 -2.410 5.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.948 -2.518 5.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.292 -1.768 4.145 1.00 0.00 H new ATOM 396 N GLY A 31 8.981 -1.744 5.738 1.00 0.00 N ATOM 397 CA GLY A 31 8.739 -2.622 6.863 1.00 0.00 C ATOM 398 C GLY A 31 7.928 -2.000 8.001 1.00 0.00 C ATOM 399 O GLY A 31 8.216 -2.300 9.158 1.00 0.00 O ATOM 0 H GLY A 31 8.947 -2.246 4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.217 -3.510 6.507 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.699 -2.954 7.259 1.00 0.00 H new ATOM 403 N GLN A 32 6.911 -1.168 7.714 1.00 0.00 N ATOM 404 CA GLN A 32 6.175 -0.522 8.814 1.00 0.00 C ATOM 405 C GLN A 32 5.489 -1.564 9.715 1.00 0.00 C ATOM 406 O GLN A 32 5.410 -1.402 10.930 1.00 0.00 O ATOM 407 CB GLN A 32 5.323 0.689 8.382 1.00 0.00 C ATOM 408 CG GLN A 32 4.127 0.292 7.533 1.00 0.00 C ATOM 409 CD GLN A 32 3.166 1.414 7.139 1.00 0.00 C ATOM 410 OE1 GLN A 32 1.970 1.266 7.367 1.00 0.00 O ATOM 411 NE2 GLN A 32 3.633 2.512 6.548 1.00 0.00 N ATOM 0 H GLN A 32 6.591 -0.934 6.774 1.00 0.00 H new ATOM 0 HA GLN A 32 6.906 -0.037 9.461 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.974 1.217 9.269 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.947 1.385 7.821 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.497 -0.176 6.621 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.562 -0.467 8.074 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.633 2.610 6.370 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.991 3.256 6.273 1.00 0.00 H new ATOM 420 N GLY A 33 5.040 -2.653 9.095 1.00 0.00 N ATOM 421 CA GLY A 33 4.541 -3.868 9.736 1.00 0.00 C ATOM 422 C GLY A 33 3.470 -4.562 8.898 1.00 0.00 C ATOM 423 O GLY A 33 2.472 -3.934 8.590 1.00 0.00 O ATOM 0 H GLY A 33 5.013 -2.715 8.077 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.370 -4.555 9.905 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.130 -3.619 10.714 1.00 0.00 H new ATOM 427 N ALA A 34 3.625 -5.838 8.524 1.00 0.00 N ATOM 428 CA ALA A 34 2.626 -6.576 7.741 1.00 0.00 C ATOM 429 C ALA A 34 1.214 -6.412 8.300 1.00 0.00 C ATOM 430 O ALA A 34 0.276 -6.231 7.533 1.00 0.00 O ATOM 431 CB ALA A 34 2.972 -8.068 7.675 1.00 0.00 C ATOM 0 H ALA A 34 4.450 -6.390 8.757 1.00 0.00 H new ATOM 0 HA ALA A 34 2.647 -6.150 6.738 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.216 -8.591 7.089 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.947 -8.195 7.205 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.999 -8.480 8.684 1.00 0.00 H new ATOM 437 N GLU A 35 1.056 -6.483 9.623 1.00 0.00 N ATOM 438 CA GLU A 35 -0.229 -6.286 10.273 1.00 0.00 C ATOM 439 C GLU A 35 -0.756 -4.888 9.940 1.00 0.00 C ATOM 440 O GLU A 35 -1.864 -4.738 9.426 1.00 0.00 O ATOM 441 CB GLU A 35 -0.045 -6.455 11.785 1.00 0.00 C ATOM 442 CG GLU A 35 0.240 -7.916 12.154 1.00 0.00 C ATOM 443 CD GLU A 35 0.419 -8.074 13.660 1.00 0.00 C ATOM 444 OE1 GLU A 35 1.557 -7.842 14.120 1.00 0.00 O ATOM 445 OE2 GLU A 35 -0.588 -8.407 14.322 1.00 0.00 O ATOM 0 H GLU A 35 1.820 -6.679 10.270 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.954 -7.019 9.919 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.777 -5.825 12.126 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.942 -6.116 12.302 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.580 -8.548 11.813 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.139 -8.256 11.640 1.00 0.00 H new ATOM 452 N GLU A 36 0.075 -3.884 10.243 1.00 0.00 N ATOM 453 CA GLU A 36 -0.140 -2.470 9.997 1.00 0.00 C ATOM 454 C GLU A 36 -0.666 -2.290 8.571 1.00 0.00 C ATOM 455 O GLU A 36 -1.777 -1.817 8.333 1.00 0.00 O ATOM 456 CB GLU A 36 1.240 -1.795 10.174 1.00 0.00 C ATOM 457 CG GLU A 36 1.255 -0.362 10.671 1.00 0.00 C ATOM 458 CD GLU A 36 0.623 -0.213 12.050 1.00 0.00 C ATOM 459 OE1 GLU A 36 1.267 -0.664 13.022 1.00 0.00 O ATOM 460 OE2 GLU A 36 -0.497 0.338 12.103 1.00 0.00 O ATOM 0 H GLU A 36 0.972 -4.059 10.696 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.870 -2.030 10.676 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.824 -2.399 10.868 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.756 -1.824 9.214 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.284 -0.004 10.707 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.722 0.270 9.961 1.00 0.00 H new ATOM 467 N LEU A 37 0.172 -2.721 7.632 1.00 0.00 N ATOM 468 CA LEU A 37 0.007 -2.675 6.220 1.00 0.00 C ATOM 469 C LEU A 37 -1.316 -3.329 5.850 1.00 0.00 C ATOM 470 O LEU A 37 -2.178 -2.637 5.332 1.00 0.00 O ATOM 471 CB LEU A 37 1.252 -3.369 5.663 1.00 0.00 C ATOM 472 CG LEU A 37 2.522 -2.499 5.740 1.00 0.00 C ATOM 473 CD1 LEU A 37 3.745 -3.331 5.339 1.00 0.00 C ATOM 474 CD2 LEU A 37 2.435 -1.276 4.824 1.00 0.00 C ATOM 0 H LEU A 37 1.062 -3.148 7.887 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.059 -1.672 5.798 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.420 -4.295 6.214 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.071 -3.645 4.624 1.00 0.00 H new ATOM 0 HG LEU A 37 2.616 -2.151 6.769 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.640 -2.712 5.395 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.847 -4.178 6.017 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.619 -3.695 4.319 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.351 -0.691 4.910 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.308 -1.603 3.792 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.584 -0.662 5.117 1.00 0.00 H new ATOM 486 N TYR A 38 -1.501 -4.623 6.125 1.00 0.00 N ATOM 487 CA TYR A 38 -2.723 -5.361 5.833 1.00 0.00 C ATOM 488 C TYR A 38 -3.952 -4.560 6.201 1.00 0.00 C ATOM 489 O TYR A 38 -4.814 -4.301 5.370 1.00 0.00 O ATOM 490 CB TYR A 38 -2.777 -6.667 6.626 1.00 0.00 C ATOM 491 CG TYR A 38 -4.008 -7.503 6.311 1.00 0.00 C ATOM 492 CD1 TYR A 38 -4.384 -7.722 4.970 1.00 0.00 C ATOM 493 CD2 TYR A 38 -4.910 -7.829 7.342 1.00 0.00 C ATOM 494 CE1 TYR A 38 -5.664 -8.212 4.662 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.174 -8.359 7.034 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.556 -8.538 5.695 1.00 0.00 C ATOM 497 OH TYR A 38 -7.802 -9.009 5.404 1.00 0.00 O ATOM 0 H TYR A 38 -0.784 -5.197 6.568 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.713 -5.563 4.762 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.883 -7.252 6.413 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.762 -6.439 7.692 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.684 -7.512 4.175 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.629 -7.671 8.373 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.961 -8.338 3.631 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.853 -8.629 7.829 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.288 -9.185 6.237 1.00 0.00 H new ATOM 507 N LYS A 39 -4.019 -4.210 7.479 1.00 0.00 N ATOM 508 CA LYS A 39 -5.125 -3.449 8.028 1.00 0.00 C ATOM 509 C LYS A 39 -5.401 -2.197 7.189 1.00 0.00 C ATOM 510 O LYS A 39 -6.539 -1.925 6.813 1.00 0.00 O ATOM 511 CB LYS A 39 -4.800 -3.085 9.484 1.00 0.00 C ATOM 512 CG LYS A 39 -6.058 -2.941 10.347 1.00 0.00 C ATOM 513 CD LYS A 39 -6.648 -4.303 10.749 1.00 0.00 C ATOM 514 CE LYS A 39 -5.821 -5.001 11.838 1.00 0.00 C ATOM 515 NZ LYS A 39 -6.465 -6.250 12.280 1.00 0.00 N ATOM 0 H LYS A 39 -3.302 -4.449 8.164 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.032 -4.054 8.003 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.155 -3.853 9.912 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.240 -2.150 9.505 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.817 -2.373 11.245 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.808 -2.370 9.800 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.668 -4.163 11.106 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.703 -4.946 9.870 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.823 -5.219 11.457 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.698 -4.332 12.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.883 -6.699 13.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.407 -6.037 12.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.560 -6.897 11.471 1.00 0.00 H new ATOM 529 N LYS A 40 -4.356 -1.432 6.888 1.00 0.00 N ATOM 530 CA LYS A 40 -4.447 -0.210 6.128 1.00 0.00 C ATOM 531 C LYS A 40 -4.830 -0.462 4.658 1.00 0.00 C ATOM 532 O LYS A 40 -5.723 0.223 4.165 1.00 0.00 O ATOM 533 CB LYS A 40 -3.120 0.510 6.350 1.00 0.00 C ATOM 534 CG LYS A 40 -3.087 1.081 7.781 1.00 0.00 C ATOM 535 CD LYS A 40 -1.666 1.438 8.235 1.00 0.00 C ATOM 536 CE LYS A 40 -1.675 2.475 9.363 1.00 0.00 C ATOM 537 NZ LYS A 40 -2.317 1.955 10.582 1.00 0.00 N ATOM 0 H LYS A 40 -3.404 -1.658 7.177 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.261 0.432 6.464 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.289 -0.180 6.201 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.002 1.313 5.622 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.715 1.971 7.829 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.513 0.352 8.470 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.155 0.537 8.573 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.100 1.826 7.388 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.651 2.773 9.591 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.201 3.370 9.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.548 2.746 11.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.189 1.450 10.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.668 1.302 11.065 1.00 0.00 H new ATOM 551 N MET A 41 -4.219 -1.420 3.941 1.00 0.00 N ATOM 552 CA MET A 41 -4.649 -1.734 2.577 1.00 0.00 C ATOM 553 C MET A 41 -6.091 -2.246 2.587 1.00 0.00 C ATOM 554 O MET A 41 -6.842 -1.934 1.668 1.00 0.00 O ATOM 555 CB MET A 41 -3.694 -2.642 1.767 1.00 0.00 C ATOM 556 CG MET A 41 -2.860 -3.729 2.471 1.00 0.00 C ATOM 557 SD MET A 41 -1.103 -3.346 2.547 1.00 0.00 S ATOM 558 CE MET A 41 -0.789 -3.410 0.777 1.00 0.00 C ATOM 0 H MET A 41 -3.438 -1.981 4.281 1.00 0.00 H new ATOM 0 HA MET A 41 -4.607 -0.794 2.026 1.00 0.00 H new ATOM 0 HB2 MET A 41 -4.294 -3.140 1.005 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.995 -1.988 1.245 1.00 0.00 H new ATOM 0 HG2 MET A 41 -3.238 -3.867 3.484 1.00 0.00 H new ATOM 0 HG3 MET A 41 -2.995 -4.676 1.948 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.096 -4.017 0.586 1.00 0.00 H new ATOM 0 HE2 MET A 41 -1.648 -3.851 0.271 1.00 0.00 H new ATOM 0 HE3 MET A 41 -0.625 -2.401 0.400 1.00 0.00 H new ATOM 568 N LYS A 42 -6.500 -2.995 3.617 1.00 0.00 N ATOM 569 CA LYS A 42 -7.885 -3.417 3.765 1.00 0.00 C ATOM 570 C LYS A 42 -8.745 -2.160 3.896 1.00 0.00 C ATOM 571 O LYS A 42 -9.758 -2.029 3.217 1.00 0.00 O ATOM 572 CB LYS A 42 -8.039 -4.346 4.979 1.00 0.00 C ATOM 573 CG LYS A 42 -9.392 -5.067 4.957 1.00 0.00 C ATOM 574 CD LYS A 42 -9.551 -5.919 6.222 1.00 0.00 C ATOM 575 CE LYS A 42 -10.819 -6.780 6.173 1.00 0.00 C ATOM 576 NZ LYS A 42 -12.041 -5.959 6.092 1.00 0.00 N ATOM 0 H LYS A 42 -5.882 -3.320 4.361 1.00 0.00 H new ATOM 0 HA LYS A 42 -8.210 -3.988 2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.233 -5.080 4.983 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.948 -3.767 5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.201 -4.339 4.895 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.463 -5.699 4.072 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.679 -6.562 6.339 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.587 -5.269 7.096 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.772 -7.446 5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.864 -7.410 7.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.877 -6.576 6.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.066 -5.294 6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.043 -5.427 5.198 1.00 0.00 H new ATOM 590 N GLY A 43 -8.313 -1.234 4.756 1.00 0.00 N ATOM 591 CA GLY A 43 -8.950 0.051 4.981 1.00 0.00 C ATOM 592 C GLY A 43 -9.174 0.788 3.664 1.00 0.00 C ATOM 593 O GLY A 43 -10.288 1.224 3.375 1.00 0.00 O ATOM 0 H GLY A 43 -7.481 -1.370 5.331 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.904 -0.096 5.487 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.330 0.658 5.641 1.00 0.00 H new ATOM 597 N TYR A 44 -8.107 0.939 2.877 1.00 0.00 N ATOM 598 CA TYR A 44 -8.139 1.631 1.597 1.00 0.00 C ATOM 599 C TYR A 44 -9.034 0.887 0.595 1.00 0.00 C ATOM 600 O TYR A 44 -9.899 1.494 -0.030 1.00 0.00 O ATOM 601 CB TYR A 44 -6.708 1.849 1.073 1.00 0.00 C ATOM 602 CG TYR A 44 -5.841 2.848 1.834 1.00 0.00 C ATOM 603 CD1 TYR A 44 -6.278 4.178 2.001 1.00 0.00 C ATOM 604 CD2 TYR A 44 -4.514 2.516 2.180 1.00 0.00 C ATOM 605 CE1 TYR A 44 -5.444 5.130 2.619 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.665 3.481 2.752 1.00 0.00 C ATOM 607 CZ TYR A 44 -4.146 4.773 3.010 1.00 0.00 C ATOM 608 OH TYR A 44 -3.331 5.701 3.585 1.00 0.00 O ATOM 0 H TYR A 44 -7.185 0.577 3.119 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.583 2.617 1.734 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.196 0.887 1.072 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.772 2.177 0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.258 4.469 1.653 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.148 1.515 2.005 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.804 6.134 2.791 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.643 3.227 2.992 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.403 5.640 4.560 1.00 0.00 H new ATOM 618 N ALA A 45 -8.852 -0.427 0.443 1.00 0.00 N ATOM 619 CA ALA A 45 -9.639 -1.243 -0.477 1.00 0.00 C ATOM 620 C ALA A 45 -11.129 -1.175 -0.143 1.00 0.00 C ATOM 621 O ALA A 45 -11.961 -1.025 -1.032 1.00 0.00 O ATOM 622 CB ALA A 45 -9.134 -2.686 -0.451 1.00 0.00 C ATOM 0 H ALA A 45 -8.149 -0.956 0.960 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.516 -0.847 -1.485 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -9.725 -3.291 -1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -8.087 -2.711 -0.753 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -9.230 -3.087 0.558 1.00 0.00 H new ATOM 628 N ASP A 46 -11.471 -1.298 1.140 1.00 0.00 N ATOM 629 CA ASP A 46 -12.846 -1.209 1.608 1.00 0.00 C ATOM 630 C ASP A 46 -13.370 0.221 1.452 1.00 0.00 C ATOM 631 O ASP A 46 -14.536 0.421 1.123 1.00 0.00 O ATOM 632 CB ASP A 46 -12.910 -1.659 3.070 1.00 0.00 C ATOM 633 CG ASP A 46 -14.313 -1.494 3.645 1.00 0.00 C ATOM 634 OD1 ASP A 46 -15.135 -2.404 3.410 1.00 0.00 O ATOM 635 OD2 ASP A 46 -14.528 -0.462 4.320 1.00 0.00 O ATOM 0 H ASP A 46 -10.794 -1.463 1.885 1.00 0.00 H new ATOM 0 HA ASP A 46 -13.479 -1.863 1.008 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -12.606 -2.703 3.144 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -12.203 -1.078 3.662 1.00 0.00 H new ATOM 640 N GLY A 47 -12.507 1.207 1.707 1.00 0.00 N ATOM 641 CA GLY A 47 -12.830 2.624 1.646 1.00 0.00 C ATOM 642 C GLY A 47 -13.029 3.210 3.045 1.00 0.00 C ATOM 643 O GLY A 47 -13.518 4.329 3.178 1.00 0.00 O ATOM 0 H GLY A 47 -11.537 1.030 1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -12.030 3.160 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -13.736 2.768 1.057 1.00 0.00 H new ATOM 647 N SER A 48 -12.661 2.466 4.094 1.00 0.00 N ATOM 648 CA SER A 48 -12.725 2.928 5.470 1.00 0.00 C ATOM 649 C SER A 48 -11.581 3.917 5.691 1.00 0.00 C ATOM 650 O SER A 48 -11.759 4.938 6.351 1.00 0.00 O ATOM 651 CB SER A 48 -12.627 1.736 6.435 1.00 0.00 C ATOM 652 OG SER A 48 -12.423 0.524 5.733 1.00 0.00 O ATOM 0 H SER A 48 -12.307 1.514 4.001 1.00 0.00 H new ATOM 0 HA SER A 48 -13.676 3.424 5.664 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.806 1.897 7.134 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.540 1.667 7.026 1.00 0.00 H new ATOM 0 HG SER A 48 -13.265 0.239 5.320 1.00 0.00 H new ATOM 658 N TYR A 49 -10.401 3.588 5.154 1.00 0.00 N ATOM 659 CA TYR A 49 -9.234 4.457 5.176 1.00 0.00 C ATOM 660 C TYR A 49 -9.206 5.150 3.810 1.00 0.00 C ATOM 661 O TYR A 49 -9.592 4.537 2.817 1.00 0.00 O ATOM 662 CB TYR A 49 -7.956 3.629 5.430 1.00 0.00 C ATOM 663 CG TYR A 49 -6.682 4.384 5.784 1.00 0.00 C ATOM 664 CD1 TYR A 49 -6.700 5.720 6.237 1.00 0.00 C ATOM 665 CD2 TYR A 49 -5.464 3.679 5.779 1.00 0.00 C ATOM 666 CE1 TYR A 49 -5.510 6.351 6.628 1.00 0.00 C ATOM 667 CE2 TYR A 49 -4.278 4.302 6.207 1.00 0.00 C ATOM 668 CZ TYR A 49 -4.299 5.646 6.616 1.00 0.00 C ATOM 669 OH TYR A 49 -3.167 6.275 7.031 1.00 0.00 O ATOM 0 H TYR A 49 -10.234 2.697 4.687 1.00 0.00 H new ATOM 0 HA TYR A 49 -9.282 5.193 5.978 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -8.166 2.928 6.238 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -7.757 3.036 4.537 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -7.635 6.259 6.283 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -5.440 2.652 5.444 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.527 7.385 6.940 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.351 3.747 6.221 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.425 5.635 7.049 1.00 0.00 H new ATOM 679 N GLY A 50 -8.779 6.411 3.729 1.00 0.00 N ATOM 680 CA GLY A 50 -8.735 7.129 2.466 1.00 0.00 C ATOM 681 C GLY A 50 -8.552 8.620 2.720 1.00 0.00 C ATOM 682 O GLY A 50 -8.309 9.028 3.855 1.00 0.00 O ATOM 0 H GLY A 50 -8.458 6.954 4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.916 6.753 1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.656 6.957 1.908 1.00 0.00 H new ATOM 686 N GLY A 51 -8.650 9.420 1.658 1.00 0.00 N ATOM 687 CA GLY A 51 -8.491 10.864 1.679 1.00 0.00 C ATOM 688 C GLY A 51 -8.185 11.330 0.258 1.00 0.00 C ATOM 689 O GLY A 51 -7.796 10.515 -0.580 1.00 0.00 O ATOM 0 H GLY A 51 -8.850 9.060 0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -9.399 11.341 2.049 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.684 11.148 2.354 1.00 0.00 H new ATOM 693 N GLU A 52 -8.341 12.627 -0.021 1.00 0.00 N ATOM 694 CA GLU A 52 -8.102 13.190 -1.347 1.00 0.00 C ATOM 695 C GLU A 52 -6.747 12.752 -1.925 1.00 0.00 C ATOM 696 O GLU A 52 -6.675 12.303 -3.065 1.00 0.00 O ATOM 697 CB GLU A 52 -8.303 14.721 -1.360 1.00 0.00 C ATOM 698 CG GLU A 52 -7.955 15.508 -0.082 1.00 0.00 C ATOM 699 CD GLU A 52 -6.495 15.381 0.334 1.00 0.00 C ATOM 700 OE1 GLU A 52 -5.686 16.201 -0.150 1.00 0.00 O ATOM 701 OE2 GLU A 52 -6.208 14.438 1.104 1.00 0.00 O ATOM 0 H GLU A 52 -8.638 13.316 0.670 1.00 0.00 H new ATOM 0 HA GLU A 52 -8.856 12.779 -2.018 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.706 15.129 -2.176 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -9.348 14.918 -1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -8.189 16.561 -0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -8.588 15.159 0.734 1.00 0.00 H new ATOM 708 N ARG A 53 -5.682 12.837 -1.127 1.00 0.00 N ATOM 709 CA ARG A 53 -4.343 12.445 -1.545 1.00 0.00 C ATOM 710 C ARG A 53 -4.220 10.927 -1.704 1.00 0.00 C ATOM 711 O ARG A 53 -3.382 10.446 -2.463 1.00 0.00 O ATOM 712 CB ARG A 53 -3.311 12.992 -0.547 1.00 0.00 C ATOM 713 CG ARG A 53 -3.404 12.333 0.840 1.00 0.00 C ATOM 714 CD ARG A 53 -2.481 13.016 1.853 1.00 0.00 C ATOM 715 NE ARG A 53 -1.072 12.866 1.461 1.00 0.00 N ATOM 716 CZ ARG A 53 -0.046 12.556 2.266 1.00 0.00 C ATOM 717 NH1 ARG A 53 -0.187 12.432 3.588 1.00 0.00 N ATOM 718 NH2 ARG A 53 1.163 12.358 1.741 1.00 0.00 N ATOM 0 H ARG A 53 -5.728 13.182 -0.168 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.146 12.876 -2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -2.309 12.839 -0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -3.451 14.068 -0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.433 12.378 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -3.140 11.278 0.761 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.732 14.074 1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.636 12.584 2.842 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.853 13.013 0.476 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.100 12.574 4.019 1.00 0.00 H new ATOM 0 HH12 ARG A 53 0.619 12.195 4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.302 12.443 0.734 1.00 0.00 H new ATOM 0 HH22 ARG A 53 1.949 12.122 2.346 1.00 0.00 H new ATOM 732 N LYS A 54 -5.037 10.169 -0.967 1.00 0.00 N ATOM 733 CA LYS A 54 -5.017 8.717 -0.982 1.00 0.00 C ATOM 734 C LYS A 54 -5.775 8.180 -2.195 1.00 0.00 C ATOM 735 O LYS A 54 -5.524 7.052 -2.606 1.00 0.00 O ATOM 736 CB LYS A 54 -5.654 8.160 0.301 1.00 0.00 C ATOM 737 CG LYS A 54 -5.217 8.849 1.602 1.00 0.00 C ATOM 738 CD LYS A 54 -3.727 8.656 1.897 1.00 0.00 C ATOM 739 CE LYS A 54 -3.366 9.283 3.251 1.00 0.00 C ATOM 740 NZ LYS A 54 -3.850 8.465 4.379 1.00 0.00 N ATOM 0 H LYS A 54 -5.738 10.559 -0.337 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.977 8.395 -1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -6.738 8.239 0.213 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.417 7.099 0.374 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.436 9.915 1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.802 8.454 2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.486 7.593 1.905 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.131 9.112 1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.284 9.397 3.322 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.797 10.282 3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.309 8.700 5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.858 8.660 4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.724 7.457 4.156 1.00 0.00 H new ATOM 754 N ALA A 55 -6.732 8.945 -2.730 1.00 0.00 N ATOM 755 CA ALA A 55 -7.608 8.564 -3.837 1.00 0.00 C ATOM 756 C ALA A 55 -6.970 7.649 -4.890 1.00 0.00 C ATOM 757 O ALA A 55 -7.521 6.590 -5.184 1.00 0.00 O ATOM 758 CB ALA A 55 -8.189 9.823 -4.486 1.00 0.00 C ATOM 0 H ALA A 55 -6.924 9.886 -2.387 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.400 7.958 -3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.842 9.539 -5.311 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.762 10.382 -3.746 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.378 10.445 -4.863 1.00 0.00 H new ATOM 764 N MET A 56 -5.824 8.038 -5.456 1.00 0.00 N ATOM 765 CA MET A 56 -5.127 7.253 -6.468 1.00 0.00 C ATOM 766 C MET A 56 -4.871 5.829 -5.958 1.00 0.00 C ATOM 767 O MET A 56 -5.328 4.843 -6.537 1.00 0.00 O ATOM 768 CB MET A 56 -3.806 7.951 -6.816 1.00 0.00 C ATOM 769 CG MET A 56 -4.015 9.289 -7.536 1.00 0.00 C ATOM 770 SD MET A 56 -2.504 10.243 -7.842 1.00 0.00 S ATOM 771 CE MET A 56 -1.621 9.130 -8.958 1.00 0.00 C ATOM 0 H MET A 56 -5.354 8.912 -5.221 1.00 0.00 H new ATOM 0 HA MET A 56 -5.743 7.180 -7.364 1.00 0.00 H new ATOM 0 HB2 MET A 56 -3.237 8.120 -5.902 1.00 0.00 H new ATOM 0 HB3 MET A 56 -3.208 7.293 -7.447 1.00 0.00 H new ATOM 0 HG2 MET A 56 -4.505 9.097 -8.491 1.00 0.00 H new ATOM 0 HG3 MET A 56 -4.698 9.899 -6.945 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.757 9.645 -9.377 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.287 8.251 -8.406 1.00 0.00 H new ATOM 0 HE3 MET A 56 -2.286 8.821 -9.765 1.00 0.00 H new ATOM 781 N MET A 57 -4.142 5.742 -4.846 1.00 0.00 N ATOM 782 CA MET A 57 -3.812 4.497 -4.179 1.00 0.00 C ATOM 783 C MET A 57 -5.089 3.731 -3.843 1.00 0.00 C ATOM 784 O MET A 57 -5.157 2.524 -4.059 1.00 0.00 O ATOM 785 CB MET A 57 -3.011 4.832 -2.918 1.00 0.00 C ATOM 786 CG MET A 57 -2.800 3.631 -1.993 1.00 0.00 C ATOM 787 SD MET A 57 -1.780 4.011 -0.553 1.00 0.00 S ATOM 788 CE MET A 57 -2.597 5.455 0.157 1.00 0.00 C ATOM 0 H MET A 57 -3.757 6.562 -4.377 1.00 0.00 H new ATOM 0 HA MET A 57 -3.212 3.858 -4.827 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.040 5.231 -3.209 1.00 0.00 H new ATOM 0 HB3 MET A 57 -3.527 5.619 -2.367 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.770 3.265 -1.656 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.333 2.824 -2.558 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.195 5.648 1.151 1.00 0.00 H new ATOM 0 HE2 MET A 57 -2.422 6.322 -0.480 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.668 5.268 0.229 1.00 0.00 H new ATOM 798 N THR A 58 -6.094 4.435 -3.317 1.00 0.00 N ATOM 799 CA THR A 58 -7.368 3.855 -2.929 1.00 0.00 C ATOM 800 C THR A 58 -7.966 3.131 -4.136 1.00 0.00 C ATOM 801 O THR A 58 -8.288 1.948 -4.054 1.00 0.00 O ATOM 802 CB THR A 58 -8.292 4.941 -2.351 1.00 0.00 C ATOM 803 OG1 THR A 58 -7.608 5.687 -1.361 1.00 0.00 O ATOM 804 CG2 THR A 58 -9.530 4.341 -1.686 1.00 0.00 C ATOM 0 H THR A 58 -6.038 5.439 -3.149 1.00 0.00 H new ATOM 0 HA THR A 58 -7.235 3.119 -2.136 1.00 0.00 H new ATOM 0 HB THR A 58 -8.594 5.571 -3.188 1.00 0.00 H new ATOM 0 HG1 THR A 58 -8.204 6.376 -1.001 1.00 0.00 H new ATOM 0 HG21 THR A 58 -10.155 5.142 -1.291 1.00 0.00 H new ATOM 0 HG22 THR A 58 -10.096 3.767 -2.420 1.00 0.00 H new ATOM 0 HG23 THR A 58 -9.224 3.685 -0.871 1.00 0.00 H new ATOM 812 N ASN A 59 -8.071 3.819 -5.277 1.00 0.00 N ATOM 813 CA ASN A 59 -8.591 3.213 -6.495 1.00 0.00 C ATOM 814 C ASN A 59 -7.704 2.043 -6.916 1.00 0.00 C ATOM 815 O ASN A 59 -8.227 1.023 -7.357 1.00 0.00 O ATOM 816 CB ASN A 59 -8.702 4.242 -7.624 1.00 0.00 C ATOM 817 CG ASN A 59 -9.633 3.816 -8.768 1.00 0.00 C ATOM 818 OD1 ASN A 59 -10.182 4.676 -9.447 1.00 0.00 O ATOM 819 ND2 ASN A 59 -9.861 2.525 -9.018 1.00 0.00 N ATOM 0 H ASN A 59 -7.801 4.797 -5.377 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.594 2.840 -6.290 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.061 5.184 -7.209 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.708 4.430 -8.029 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -10.491 2.255 -9.773 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -9.405 1.808 -8.454 1.00 0.00 H new ATOM 826 N ALA A 60 -6.380 2.175 -6.801 1.00 0.00 N ATOM 827 CA ALA A 60 -5.478 1.093 -7.171 1.00 0.00 C ATOM 828 C ALA A 60 -5.819 -0.165 -6.367 1.00 0.00 C ATOM 829 O ALA A 60 -6.138 -1.203 -6.945 1.00 0.00 O ATOM 830 CB ALA A 60 -4.016 1.517 -7.003 1.00 0.00 C ATOM 0 H ALA A 60 -5.916 3.016 -6.457 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.612 0.857 -8.227 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.363 0.691 -7.286 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -3.811 2.377 -7.641 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.832 1.785 -5.963 1.00 0.00 H new ATOM 836 N VAL A 61 -5.807 -0.076 -5.034 1.00 0.00 N ATOM 837 CA VAL A 61 -6.140 -1.234 -4.213 1.00 0.00 C ATOM 838 C VAL A 61 -7.601 -1.660 -4.410 1.00 0.00 C ATOM 839 O VAL A 61 -7.909 -2.837 -4.241 1.00 0.00 O ATOM 840 CB VAL A 61 -5.769 -1.035 -2.736 1.00 0.00 C ATOM 841 CG1 VAL A 61 -4.259 -0.821 -2.567 1.00 0.00 C ATOM 842 CG2 VAL A 61 -6.528 0.113 -2.073 1.00 0.00 C ATOM 0 H VAL A 61 -5.575 0.769 -4.513 1.00 0.00 H new ATOM 0 HA VAL A 61 -5.522 -2.062 -4.559 1.00 0.00 H new ATOM 0 HB VAL A 61 -6.066 -1.955 -2.232 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -4.027 -0.683 -1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -3.724 -1.692 -2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.952 0.064 -3.124 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.219 0.200 -1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -6.308 1.044 -2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -7.599 -0.084 -2.119 1.00 0.00 H new ATOM 852 N LYS A 62 -8.502 -0.750 -4.802 1.00 0.00 N ATOM 853 CA LYS A 62 -9.892 -1.101 -5.084 1.00 0.00 C ATOM 854 C LYS A 62 -9.957 -2.185 -6.170 1.00 0.00 C ATOM 855 O LYS A 62 -10.916 -2.950 -6.210 1.00 0.00 O ATOM 856 CB LYS A 62 -10.685 0.147 -5.513 1.00 0.00 C ATOM 857 CG LYS A 62 -12.212 -0.011 -5.467 1.00 0.00 C ATOM 858 CD LYS A 62 -12.804 -0.096 -4.050 1.00 0.00 C ATOM 859 CE LYS A 62 -12.434 1.080 -3.133 1.00 0.00 C ATOM 860 NZ LYS A 62 -12.725 2.386 -3.749 1.00 0.00 N ATOM 0 H LYS A 62 -8.287 0.239 -4.930 1.00 0.00 H new ATOM 0 HA LYS A 62 -10.344 -1.497 -4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -10.401 0.979 -4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -10.392 0.415 -6.528 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -12.667 0.832 -5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -12.488 -0.911 -6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -13.890 -0.153 -4.126 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -12.468 -1.023 -3.585 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -12.983 0.993 -2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -11.374 1.026 -2.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -12.490 3.146 -3.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -12.156 2.497 -4.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -13.735 2.438 -3.991 1.00 0.00 H new ATOM 874 N LYS A 63 -8.954 -2.254 -7.057 1.00 0.00 N ATOM 875 CA LYS A 63 -8.929 -3.262 -8.110 1.00 0.00 C ATOM 876 C LYS A 63 -8.599 -4.662 -7.560 1.00 0.00 C ATOM 877 O LYS A 63 -8.798 -5.657 -8.253 1.00 0.00 O ATOM 878 CB LYS A 63 -7.929 -2.877 -9.211 1.00 0.00 C ATOM 879 CG LYS A 63 -8.033 -1.426 -9.708 1.00 0.00 C ATOM 880 CD LYS A 63 -9.456 -0.944 -10.017 1.00 0.00 C ATOM 881 CE LYS A 63 -10.100 -1.747 -11.153 1.00 0.00 C ATOM 882 NZ LYS A 63 -11.441 -1.233 -11.477 1.00 0.00 N ATOM 0 H LYS A 63 -8.154 -1.622 -7.061 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.931 -3.301 -8.538 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -6.919 -3.045 -8.838 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.071 -3.546 -10.059 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -7.599 -0.768 -8.955 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -7.428 -1.323 -10.608 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.070 -1.028 -9.120 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -9.430 0.111 -10.288 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -9.466 -1.701 -12.039 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.170 -2.796 -10.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.851 -1.796 -12.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.051 -1.300 -10.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.369 -0.239 -11.774 1.00 0.00 H new ATOM 896 N ALA A 64 -8.045 -4.737 -6.345 1.00 0.00 N ATOM 897 CA ALA A 64 -7.656 -5.967 -5.670 1.00 0.00 C ATOM 898 C ALA A 64 -8.857 -6.584 -4.951 1.00 0.00 C ATOM 899 O ALA A 64 -10.011 -6.303 -5.269 1.00 0.00 O ATOM 900 CB ALA A 64 -6.512 -5.616 -4.715 1.00 0.00 C ATOM 0 H ALA A 64 -7.850 -3.905 -5.788 1.00 0.00 H new ATOM 0 HA ALA A 64 -7.313 -6.721 -6.378 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -6.190 -6.514 -4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.675 -5.209 -5.283 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.855 -4.875 -3.993 1.00 0.00 H new ATOM 906 N SER A 65 -8.589 -7.470 -3.992 1.00 0.00 N ATOM 907 CA SER A 65 -9.640 -8.102 -3.194 1.00 0.00 C ATOM 908 C SER A 65 -9.212 -8.387 -1.757 1.00 0.00 C ATOM 909 O SER A 65 -9.607 -7.667 -0.844 1.00 0.00 O ATOM 910 CB SER A 65 -10.200 -9.338 -3.909 1.00 0.00 C ATOM 911 OG SER A 65 -11.041 -8.920 -4.968 1.00 0.00 O ATOM 0 H SER A 65 -7.645 -7.768 -3.747 1.00 0.00 H new ATOM 0 HA SER A 65 -10.454 -7.382 -3.104 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.385 -9.950 -4.295 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.759 -9.957 -3.207 1.00 0.00 H new ATOM 0 HG SER A 65 -10.911 -7.962 -5.130 1.00 0.00 H new ATOM 917 N ASP A 66 -8.426 -9.440 -1.546 1.00 0.00 N ATOM 918 CA ASP A 66 -8.020 -9.862 -0.206 1.00 0.00 C ATOM 919 C ASP A 66 -6.692 -10.615 -0.228 1.00 0.00 C ATOM 920 O ASP A 66 -5.781 -10.273 0.524 1.00 0.00 O ATOM 921 CB ASP A 66 -9.133 -10.679 0.477 1.00 0.00 C ATOM 922 CG ASP A 66 -9.306 -12.084 -0.096 1.00 0.00 C ATOM 923 OD1 ASP A 66 -9.350 -12.193 -1.342 1.00 0.00 O ATOM 924 OD2 ASP A 66 -9.346 -13.028 0.721 1.00 0.00 O ATOM 0 H ASP A 66 -8.053 -10.023 -2.295 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.861 -8.963 0.390 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.913 -10.755 1.542 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -10.076 -10.140 0.384 1.00 0.00 H new ATOM 929 N GLU A 67 -6.580 -11.642 -1.078 1.00 0.00 N ATOM 930 CA GLU A 67 -5.348 -12.415 -1.233 1.00 0.00 C ATOM 931 C GLU A 67 -4.212 -11.438 -1.523 1.00 0.00 C ATOM 932 O GLU A 67 -3.167 -11.425 -0.874 1.00 0.00 O ATOM 933 CB GLU A 67 -5.521 -13.419 -2.383 1.00 0.00 C ATOM 934 CG GLU A 67 -4.326 -14.377 -2.474 1.00 0.00 C ATOM 935 CD GLU A 67 -4.475 -15.332 -3.653 1.00 0.00 C ATOM 936 OE1 GLU A 67 -4.190 -14.884 -4.785 1.00 0.00 O ATOM 937 OE2 GLU A 67 -4.882 -16.487 -3.402 1.00 0.00 O ATOM 0 H GLU A 67 -7.343 -11.959 -1.677 1.00 0.00 H new ATOM 0 HA GLU A 67 -5.119 -12.976 -0.327 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -6.437 -13.991 -2.234 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.630 -12.881 -3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -3.405 -13.804 -2.580 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.242 -14.947 -1.549 1.00 0.00 H new ATOM 944 N GLU A 68 -4.504 -10.584 -2.498 1.00 0.00 N ATOM 945 CA GLU A 68 -3.713 -9.507 -2.990 1.00 0.00 C ATOM 946 C GLU A 68 -3.250 -8.637 -1.829 1.00 0.00 C ATOM 947 O GLU A 68 -2.059 -8.447 -1.632 1.00 0.00 O ATOM 948 CB GLU A 68 -4.653 -8.738 -3.915 1.00 0.00 C ATOM 949 CG GLU A 68 -5.183 -9.571 -5.096 1.00 0.00 C ATOM 950 CD GLU A 68 -6.632 -10.014 -4.914 1.00 0.00 C ATOM 951 OE1 GLU A 68 -6.978 -10.397 -3.772 1.00 0.00 O ATOM 952 OE2 GLU A 68 -7.382 -9.926 -5.908 1.00 0.00 O ATOM 0 H GLU A 68 -5.390 -10.652 -2.999 1.00 0.00 H new ATOM 0 HA GLU A 68 -2.814 -9.837 -3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -5.499 -8.370 -3.334 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -4.130 -7.865 -4.305 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -5.101 -8.985 -6.012 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -4.553 -10.452 -5.223 1.00 0.00 H new ATOM 959 N LEU A 69 -4.199 -8.113 -1.051 1.00 0.00 N ATOM 960 CA LEU A 69 -3.951 -7.240 0.059 1.00 0.00 C ATOM 961 C LEU A 69 -3.005 -7.886 1.069 1.00 0.00 C ATOM 962 O LEU A 69 -2.014 -7.269 1.457 1.00 0.00 O ATOM 963 CB LEU A 69 -5.306 -6.896 0.665 1.00 0.00 C ATOM 964 CG LEU A 69 -6.307 -6.278 -0.326 1.00 0.00 C ATOM 965 CD1 LEU A 69 -7.460 -5.691 0.483 1.00 0.00 C ATOM 966 CD2 LEU A 69 -5.702 -5.162 -1.185 1.00 0.00 C ATOM 0 H LEU A 69 -5.191 -8.302 -1.196 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.450 -6.327 -0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -5.742 -7.802 1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -5.155 -6.201 1.491 1.00 0.00 H new ATOM 0 HG LEU A 69 -6.628 -7.066 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -8.189 -5.244 -0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -7.939 -6.482 1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -7.078 -4.927 1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -6.462 -4.771 -1.861 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -5.343 -4.360 -0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -4.870 -5.560 -1.766 1.00 0.00 H new ATOM 978 N LYS A 70 -3.295 -9.126 1.479 1.00 0.00 N ATOM 979 CA LYS A 70 -2.449 -9.849 2.419 1.00 0.00 C ATOM 980 C LYS A 70 -1.036 -9.986 1.855 1.00 0.00 C ATOM 981 O LYS A 70 -0.057 -9.704 2.541 1.00 0.00 O ATOM 982 CB LYS A 70 -3.046 -11.229 2.733 1.00 0.00 C ATOM 983 CG LYS A 70 -4.306 -11.107 3.599 1.00 0.00 C ATOM 984 CD LYS A 70 -4.834 -12.472 4.068 1.00 0.00 C ATOM 985 CE LYS A 70 -5.340 -13.364 2.928 1.00 0.00 C ATOM 986 NZ LYS A 70 -6.446 -12.731 2.190 1.00 0.00 N ATOM 0 H LYS A 70 -4.115 -9.647 1.169 1.00 0.00 H new ATOM 0 HA LYS A 70 -2.398 -9.284 3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.290 -11.742 1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -2.305 -11.839 3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -4.086 -10.488 4.469 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -5.084 -10.596 3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -4.040 -12.995 4.601 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.644 -12.313 4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.520 -13.578 2.242 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -5.673 -14.319 3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -6.761 -13.364 1.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -7.238 -12.550 2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -6.121 -11.832 1.781 1.00 0.00 H new ATOM 1000 N ALA A 71 -0.926 -10.413 0.599 1.00 0.00 N ATOM 1001 CA ALA A 71 0.364 -10.604 -0.035 1.00 0.00 C ATOM 1002 C ALA A 71 1.109 -9.289 -0.253 1.00 0.00 C ATOM 1003 O ALA A 71 2.334 -9.260 -0.151 1.00 0.00 O ATOM 1004 CB ALA A 71 0.161 -11.339 -1.361 1.00 0.00 C ATOM 0 H ALA A 71 -1.723 -10.633 0.002 1.00 0.00 H new ATOM 0 HA ALA A 71 0.987 -11.201 0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.126 -11.488 -1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.304 -12.307 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.484 -10.747 -2.010 1.00 0.00 H new ATOM 1010 N LEU A 72 0.397 -8.200 -0.549 1.00 0.00 N ATOM 1011 CA LEU A 72 0.993 -6.915 -0.829 1.00 0.00 C ATOM 1012 C LEU A 72 1.547 -6.418 0.501 1.00 0.00 C ATOM 1013 O LEU A 72 2.726 -6.084 0.580 1.00 0.00 O ATOM 1014 CB LEU A 72 -0.096 -6.076 -1.513 1.00 0.00 C ATOM 1015 CG LEU A 72 0.289 -4.783 -2.243 1.00 0.00 C ATOM 1016 CD1 LEU A 72 1.514 -4.949 -3.142 1.00 0.00 C ATOM 1017 CD2 LEU A 72 -0.927 -4.388 -3.098 1.00 0.00 C ATOM 0 H LEU A 72 -0.622 -8.197 -0.599 1.00 0.00 H new ATOM 0 HA LEU A 72 1.836 -6.896 -1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.599 -6.720 -2.234 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.832 -5.814 -0.752 1.00 0.00 H new ATOM 0 HG LEU A 72 0.553 -4.021 -1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.737 -4.001 -3.631 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.369 -5.256 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.311 -5.708 -3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -0.707 -3.469 -3.642 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -1.147 -5.186 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.790 -4.229 -2.452 1.00 0.00 H new ATOM 1029 N ALA A 73 0.727 -6.474 1.560 1.00 0.00 N ATOM 1030 CA ALA A 73 1.163 -6.181 2.915 1.00 0.00 C ATOM 1031 C ALA A 73 2.398 -7.001 3.287 1.00 0.00 C ATOM 1032 O ALA A 73 3.399 -6.442 3.733 1.00 0.00 O ATOM 1033 CB ALA A 73 0.032 -6.487 3.899 1.00 0.00 C ATOM 0 H ALA A 73 -0.259 -6.726 1.491 1.00 0.00 H new ATOM 0 HA ALA A 73 1.424 -5.124 2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 73 0.363 -6.266 4.914 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -0.836 -5.873 3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -0.238 -7.541 3.827 1.00 0.00 H new ATOM 1039 N ASP A 74 2.335 -8.328 3.117 1.00 0.00 N ATOM 1040 CA ASP A 74 3.448 -9.196 3.467 1.00 0.00 C ATOM 1041 C ASP A 74 4.715 -8.772 2.729 1.00 0.00 C ATOM 1042 O ASP A 74 5.731 -8.512 3.365 1.00 0.00 O ATOM 1043 CB ASP A 74 3.113 -10.662 3.179 1.00 0.00 C ATOM 1044 CG ASP A 74 4.314 -11.555 3.480 1.00 0.00 C ATOM 1045 OD1 ASP A 74 4.785 -11.508 4.638 1.00 0.00 O ATOM 1046 OD2 ASP A 74 4.751 -12.256 2.542 1.00 0.00 O ATOM 0 H ASP A 74 1.523 -8.816 2.739 1.00 0.00 H new ATOM 0 HA ASP A 74 3.629 -9.099 4.538 1.00 0.00 H new ATOM 0 HB2 ASP A 74 2.261 -10.972 3.784 1.00 0.00 H new ATOM 0 HB3 ASP A 74 2.820 -10.776 2.135 1.00 0.00 H new ATOM 1051 N TYR A 75 4.650 -8.688 1.399 1.00 0.00 N ATOM 1052 CA TYR A 75 5.783 -8.299 0.572 1.00 0.00 C ATOM 1053 C TYR A 75 6.373 -6.969 1.052 1.00 0.00 C ATOM 1054 O TYR A 75 7.572 -6.854 1.301 1.00 0.00 O ATOM 1055 CB TYR A 75 5.330 -8.229 -0.892 1.00 0.00 C ATOM 1056 CG TYR A 75 6.449 -7.934 -1.868 1.00 0.00 C ATOM 1057 CD1 TYR A 75 7.376 -8.941 -2.191 1.00 0.00 C ATOM 1058 CD2 TYR A 75 6.578 -6.655 -2.439 1.00 0.00 C ATOM 1059 CE1 TYR A 75 8.421 -8.674 -3.092 1.00 0.00 C ATOM 1060 CE2 TYR A 75 7.611 -6.398 -3.356 1.00 0.00 C ATOM 1061 CZ TYR A 75 8.539 -7.403 -3.673 1.00 0.00 C ATOM 1062 OH TYR A 75 9.531 -7.162 -4.575 1.00 0.00 O ATOM 0 H TYR A 75 3.803 -8.890 0.867 1.00 0.00 H new ATOM 0 HA TYR A 75 6.575 -9.043 0.656 1.00 0.00 H new ATOM 0 HB2 TYR A 75 4.865 -9.177 -1.164 1.00 0.00 H new ATOM 0 HB3 TYR A 75 4.565 -7.459 -0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 75 7.285 -9.921 -1.746 1.00 0.00 H new ATOM 0 HD2 TYR A 75 5.884 -5.872 -2.173 1.00 0.00 H new ATOM 0 HE1 TYR A 75 9.133 -9.448 -3.337 1.00 0.00 H new ATOM 0 HE2 TYR A 75 7.691 -5.425 -3.818 1.00 0.00 H new ATOM 0 HH TYR A 75 9.474 -6.234 -4.884 1.00 0.00 H new ATOM 1072 N MET A 76 5.520 -5.958 1.212 1.00 0.00 N ATOM 1073 CA MET A 76 5.891 -4.645 1.676 1.00 0.00 C ATOM 1074 C MET A 76 6.495 -4.689 3.080 1.00 0.00 C ATOM 1075 O MET A 76 7.352 -3.877 3.414 1.00 0.00 O ATOM 1076 CB MET A 76 4.622 -3.814 1.588 1.00 0.00 C ATOM 1077 CG MET A 76 4.412 -3.400 0.124 1.00 0.00 C ATOM 1078 SD MET A 76 2.803 -2.732 -0.359 1.00 0.00 S ATOM 1079 CE MET A 76 2.151 -2.184 1.220 1.00 0.00 C ATOM 0 H MET A 76 4.523 -6.045 1.013 1.00 0.00 H new ATOM 0 HA MET A 76 6.679 -4.201 1.068 1.00 0.00 H new ATOM 0 HB2 MET A 76 3.767 -4.388 1.946 1.00 0.00 H new ATOM 0 HB3 MET A 76 4.702 -2.932 2.223 1.00 0.00 H new ATOM 0 HG2 MET A 76 5.168 -2.654 -0.122 1.00 0.00 H new ATOM 0 HG3 MET A 76 4.610 -4.272 -0.499 1.00 0.00 H new ATOM 0 HE1 MET A 76 1.348 -1.467 1.053 1.00 0.00 H new ATOM 0 HE2 MET A 76 1.763 -3.041 1.771 1.00 0.00 H new ATOM 0 HE3 MET A 76 2.945 -1.711 1.797 1.00 0.00 H new ATOM 1089 N SER A 77 6.080 -5.652 3.901 1.00 0.00 N ATOM 1090 CA SER A 77 6.656 -5.844 5.221 1.00 0.00 C ATOM 1091 C SER A 77 8.033 -6.520 5.164 1.00 0.00 C ATOM 1092 O SER A 77 8.568 -6.824 6.231 1.00 0.00 O ATOM 1093 CB SER A 77 5.716 -6.679 6.088 1.00 0.00 C ATOM 1094 OG SER A 77 6.097 -6.589 7.452 1.00 0.00 O ATOM 0 H SER A 77 5.340 -6.314 3.668 1.00 0.00 H new ATOM 0 HA SER A 77 6.789 -4.855 5.658 1.00 0.00 H new ATOM 0 HB2 SER A 77 4.691 -6.330 5.966 1.00 0.00 H new ATOM 0 HB3 SER A 77 5.739 -7.720 5.764 1.00 0.00 H new ATOM 0 HG SER A 77 7.074 -6.622 7.522 1.00 0.00 H new ATOM 1100 N LYS A 78 8.580 -6.804 3.975 1.00 0.00 N ATOM 1101 CA LYS A 78 9.874 -7.444 3.785 1.00 0.00 C ATOM 1102 C LYS A 78 10.643 -6.588 2.779 1.00 0.00 C ATOM 1103 O LYS A 78 11.334 -7.101 1.900 1.00 0.00 O ATOM 1104 CB LYS A 78 9.673 -8.872 3.248 1.00 0.00 C ATOM 1105 CG LYS A 78 8.801 -9.778 4.126 1.00 0.00 C ATOM 1106 CD LYS A 78 9.435 -10.084 5.489 1.00 0.00 C ATOM 1107 CE LYS A 78 8.597 -11.106 6.269 1.00 0.00 C ATOM 1108 NZ LYS A 78 7.218 -10.637 6.498 1.00 0.00 N ATOM 0 H LYS A 78 8.113 -6.585 3.095 1.00 0.00 H new ATOM 0 HA LYS A 78 10.426 -7.521 4.722 1.00 0.00 H new ATOM 0 HB2 LYS A 78 9.224 -8.811 2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 78 10.650 -9.340 3.128 1.00 0.00 H new ATOM 0 HG2 LYS A 78 7.833 -9.302 4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 78 8.615 -10.714 3.600 1.00 0.00 H new ATOM 0 HD2 LYS A 78 10.444 -10.470 5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 78 9.524 -9.164 6.067 1.00 0.00 H new ATOM 0 HE2 LYS A 78 8.572 -12.047 5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 78 9.074 -11.308 7.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 6.905 -10.928 7.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 7.188 -9.600 6.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 6.587 -11.052 5.783 1.00 0.00 H new ATOM 1122 N LEU A 79 10.487 -5.273 2.906 1.00 0.00 N ATOM 1123 CA LEU A 79 11.016 -4.260 2.042 1.00 0.00 C ATOM 1124 C LEU A 79 11.304 -3.078 2.961 1.00 0.00 C ATOM 1125 O LEU A 79 10.511 -2.920 3.918 1.00 0.00 O ATOM 1126 CB LEU A 79 9.895 -3.899 1.063 1.00 0.00 C ATOM 1127 CG LEU A 79 9.968 -4.539 -0.334 1.00 0.00 C ATOM 1128 CD1 LEU A 79 8.916 -3.856 -1.216 1.00 0.00 C ATOM 1129 CD2 LEU A 79 11.332 -4.411 -1.026 1.00 0.00 C ATOM 1130 OXT LEU A 79 12.299 -2.369 2.703 1.00 0.00 O ATOM 0 H LEU A 79 9.947 -4.875 3.675 1.00 0.00 H new ATOM 0 HA LEU A 79 11.907 -4.557 1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 79 8.944 -4.178 1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 79 9.885 -2.816 0.941 1.00 0.00 H new ATOM 0 HG LEU A 79 9.793 -5.607 -0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 79 8.943 -4.289 -2.216 1.00 0.00 H new ATOM 0 HD12 LEU A 79 7.927 -4.004 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 79 9.130 -2.789 -1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 79 11.290 -4.890 -2.004 1.00 0.00 H new ATOM 0 HD22 LEU A 79 11.580 -3.357 -1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 79 12.096 -4.895 -0.417 1.00 0.00 H new TER 1142 LEU A 79 HETATM 1143 FE HEC A 80 0.557 4.047 -0.771 1.00 6.41 FE HETATM 1144 CHA HEC A 80 0.888 4.726 2.535 1.00 5.52 C HETATM 1145 CHB HEC A 80 -0.140 0.764 -0.037 1.00 7.91 C HETATM 1146 CHC HEC A 80 0.609 3.320 -4.093 1.00 6.02 C HETATM 1147 CHD HEC A 80 0.519 7.393 -1.452 1.00 10.53 C HETATM 1148 NA HEC A 80 0.475 2.951 0.892 1.00 6.22 N HETATM 1149 C1A HEC A 80 0.685 3.401 2.175 1.00 6.23 C HETATM 1150 C2A HEC A 80 0.478 2.335 3.118 1.00 8.27 C HETATM 1151 C3A HEC A 80 -0.010 1.280 2.426 1.00 7.07 C HETATM 1152 C4A HEC A 80 0.090 1.628 1.026 1.00 9.92 C HETATM 1153 CMA HEC A 80 -0.553 -0.010 2.974 1.00 7.00 C HETATM 1154 CAA HEC A 80 0.654 2.494 4.595 1.00 7.29 C HETATM 1155 CBA HEC A 80 -0.464 3.338 5.221 1.00 11.15 C HETATM 1156 CGA HEC A 80 -0.067 3.995 6.537 1.00 22.27 C HETATM 1157 O1A HEC A 80 1.094 3.899 6.920 1.00 18.65 O HETATM 1158 O2A HEC A 80 -0.932 4.617 7.146 1.00 17.21 O HETATM 1159 NB HEC A 80 0.385 2.364 -1.846 1.00 4.54 N HETATM 1160 C1B HEC A 80 0.086 1.098 -1.372 1.00 10.91 C HETATM 1161 C2B HEC A 80 0.061 0.161 -2.464 1.00 5.88 C HETATM 1162 C3B HEC A 80 0.259 0.862 -3.611 1.00 -0.05 C HETATM 1163 C4B HEC A 80 0.430 2.249 -3.222 1.00 4.49 C HETATM 1164 CMB HEC A 80 -0.119 -1.317 -2.296 1.00 4.31 C HETATM 1165 CAB HEC A 80 0.323 0.321 -5.023 1.00 6.35 C HETATM 1166 CBB HEC A 80 -0.938 -0.435 -5.461 1.00 6.48 C HETATM 1167 NC HEC A 80 0.613 5.136 -2.430 1.00 3.58 N HETATM 1168 C1C HEC A 80 0.643 4.661 -3.727 1.00 4.45 C HETATM 1169 C2C HEC A 80 0.759 5.757 -4.657 1.00 5.77 C HETATM 1170 C3C HEC A 80 0.880 6.893 -3.916 1.00 8.44 C HETATM 1171 C4C HEC A 80 0.662 6.515 -2.530 1.00 11.13 C HETATM 1172 CMC HEC A 80 0.831 5.589 -6.154 1.00 8.62 C HETATM 1173 CAC HEC A 80 1.233 8.281 -4.397 1.00 3.39 C HETATM 1174 CBC HEC A 80 0.070 9.016 -5.073 1.00 10.94 C HETATM 1175 ND HEC A 80 0.501 5.714 0.337 1.00 4.28 N HETATM 1176 C1D HEC A 80 0.435 7.012 -0.113 1.00 5.02 C HETATM 1177 C2D HEC A 80 0.219 7.904 1.008 1.00 3.97 C HETATM 1178 C3D HEC A 80 0.259 7.147 2.145 1.00 5.11 C HETATM 1179 C4D HEC A 80 0.585 5.803 1.714 1.00 9.05 C HETATM 1180 CMD HEC A 80 -0.081 9.373 0.855 1.00 5.28 C HETATM 1181 CAD HEC A 80 -0.119 7.582 3.551 1.00 9.04 C HETATM 1182 CBD HEC A 80 0.573 7.006 4.801 1.00 6.36 C HETATM 1183 CGD HEC A 80 0.216 7.852 6.019 1.00 6.46 C HETATM 1184 O1D HEC A 80 -0.957 8.182 6.170 1.00 8.25 O HETATM 1185 O2D HEC A 80 1.117 8.188 6.781 1.00 15.15 O HETATM 0 HMD3 HEC A 80 0.742 9.860 0.331 1.00 5.28 H new HETATM 0 HMD2 HEC A 80 -1.000 9.499 0.283 1.00 5.28 H new HETATM 0 HMD1 HEC A 80 -0.202 9.824 1.840 1.00 5.28 H new HETATM 0 HMC3 HEC A 80 1.702 4.986 -6.411 1.00 8.62 H new HETATM 0 HMC2 HEC A 80 -0.072 5.092 -6.508 1.00 8.62 H new HETATM 0 HMC1 HEC A 80 0.915 6.568 -6.626 1.00 8.62 H new HETATM 0 HMB3 HEC A 80 0.688 -1.714 -1.681 1.00 4.31 H new HETATM 0 HMB2 HEC A 80 -1.075 -1.514 -1.812 1.00 4.31 H new HETATM 0 HMB1 HEC A 80 -0.101 -1.799 -3.273 1.00 4.31 H new HETATM 0 HMA3 HEC A 80 0.221 -0.514 3.553 1.00 7.00 H new HETATM 0 HMA2 HEC A 80 -1.409 0.199 3.616 1.00 7.00 H new HETATM 0 HMA1 HEC A 80 -0.866 -0.652 2.151 1.00 7.00 H new HETATM 0 HBD2 HEC A 80 0.261 5.974 4.959 1.00 6.36 H new HETATM 0 HBD1 HEC A 80 1.654 6.994 4.658 1.00 6.36 H new HETATM 0 HBC3 HEC A 80 -0.264 8.448 -5.941 1.00 10.94 H new HETATM 0 HBC2 HEC A 80 -0.755 9.118 -4.368 1.00 10.94 H new HETATM 0 HBC1 HEC A 80 0.400 10.005 -5.391 1.00 10.94 H new HETATM 0 HBB3 HEC A 80 -1.101 -1.285 -4.799 1.00 6.48 H new HETATM 0 HBB2 HEC A 80 -1.798 0.233 -5.412 1.00 6.48 H new HETATM 0 HBB1 HEC A 80 -0.812 -0.790 -6.484 1.00 6.48 H new HETATM 0 HBA2 HEC A 80 -0.763 4.112 4.514 1.00 11.15 H new HETATM 0 HBA1 HEC A 80 -1.335 2.705 5.389 1.00 11.15 H new HETATM 0 HAD2 HEC A 80 0.012 8.663 3.590 1.00 9.04 H new HETATM 0 HAD1 HEC A 80 -1.185 7.385 3.664 1.00 9.04 H new HETATM 0 HAA2 HEC A 80 0.672 1.511 5.066 1.00 7.29 H new HETATM 0 HAA1 HEC A 80 1.617 2.962 4.797 1.00 7.29 H new HETATM 0 HHD HEC A 80 0.469 8.459 -1.675 1.00 10.53 H new HETATM 0 HHC HEC A 80 0.733 3.088 -5.151 1.00 6.02 H new HETATM 0 HHB HEC A 80 -0.519 -0.233 0.185 1.00 7.91 H new HETATM 0 HHA HEC A 80 1.309 4.932 3.519 1.00 5.52 H new