USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 420 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 171:sc= -0.184 (180deg=-0.38) USER MOD Single : A 1 SER OG : rot -54:sc= 0.807 USER MOD Single : A 4 LYS NZ :NH3+ -124:sc= -0.177 (180deg=-2.31) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= -0.514 (180deg=-0.514) USER MOD Single : A 11 TYR OH : rot 0:sc= 0.339 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -128:sc= -0.516 (180deg=-4.03!) USER MOD Single : A 21 LYS NZ :NH3+ -107:sc= 0.641 (180deg=-2.53) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0424 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -155:sc= -0.123 (180deg=-0.634) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.617 K(o=-0.62,f=-0.09) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -169:sc= -1.71! USER MOD Single : A 63 SER OG : rot 120:sc=-0.00524 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.865 8.725 13.477 1.00 0.00 N ATOM 2 CA SER A 1 6.038 8.169 12.421 1.00 0.00 C ATOM 3 C SER A 1 6.904 7.810 11.211 1.00 0.00 C ATOM 4 O SER A 1 6.387 7.581 10.119 1.00 0.00 O ATOM 5 CB SER A 1 4.934 9.147 12.012 1.00 0.00 C ATOM 6 OG SER A 1 4.166 8.657 10.916 1.00 0.00 O ATOM 0 H1 SER A 1 6.257 9.105 14.230 1.00 0.00 H new ATOM 0 H2 SER A 1 7.476 7.980 13.868 1.00 0.00 H new ATOM 0 H3 SER A 1 7.455 9.489 13.090 1.00 0.00 H new ATOM 0 HA SER A 1 5.562 7.265 12.801 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.277 9.329 12.863 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.379 10.105 11.743 1.00 0.00 H new ATOM 0 HG SER A 1 4.765 8.421 10.177 1.00 0.00 H new ATOM 11 N ASP A 2 8.207 7.773 11.447 1.00 0.00 N ATOM 12 CA ASP A 2 9.150 7.446 10.392 1.00 0.00 C ATOM 13 C ASP A 2 9.097 5.943 10.113 1.00 0.00 C ATOM 14 O ASP A 2 9.757 5.453 9.198 1.00 0.00 O ATOM 15 CB ASP A 2 10.581 7.801 10.802 1.00 0.00 C ATOM 16 CG ASP A 2 10.933 7.488 12.257 1.00 0.00 C ATOM 17 OD1 ASP A 2 10.418 8.214 13.135 1.00 0.00 O ATOM 18 OD2 ASP A 2 11.709 6.529 12.459 1.00 0.00 O ATOM 0 H ASP A 2 8.632 7.964 12.354 1.00 0.00 H new ATOM 0 HA ASP A 2 8.876 8.019 9.506 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.273 7.264 10.153 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.740 8.865 10.626 1.00 0.00 H new ATOM 22 N ASP A 3 8.305 5.252 10.920 1.00 0.00 N ATOM 23 CA ASP A 3 8.157 3.813 10.772 1.00 0.00 C ATOM 24 C ASP A 3 7.146 3.520 9.663 1.00 0.00 C ATOM 25 O ASP A 3 7.170 2.446 9.063 1.00 0.00 O ATOM 26 CB ASP A 3 7.639 3.178 12.064 1.00 0.00 C ATOM 27 CG ASP A 3 8.722 2.610 12.984 1.00 0.00 C ATOM 28 OD1 ASP A 3 9.537 1.811 12.476 1.00 0.00 O ATOM 29 OD2 ASP A 3 8.708 2.989 14.176 1.00 0.00 O ATOM 0 H ASP A 3 7.759 5.661 11.678 1.00 0.00 H new ATOM 0 HA ASP A 3 9.135 3.396 10.531 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.070 3.926 12.616 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.946 2.377 11.805 1.00 0.00 H new ATOM 33 N LYS A 4 6.281 4.495 9.420 1.00 0.00 N ATOM 34 CA LYS A 4 5.265 4.356 8.393 1.00 0.00 C ATOM 35 C LYS A 4 5.558 5.333 7.254 1.00 0.00 C ATOM 36 O LYS A 4 5.045 5.175 6.147 1.00 0.00 O ATOM 37 CB LYS A 4 3.868 4.516 8.996 1.00 0.00 C ATOM 38 CG LYS A 4 3.755 5.828 9.777 1.00 0.00 C ATOM 39 CD LYS A 4 3.695 5.566 11.283 1.00 0.00 C ATOM 40 CE LYS A 4 2.518 6.307 11.921 1.00 0.00 C ATOM 41 NZ LYS A 4 2.873 6.767 13.283 1.00 0.00 N ATOM 0 H LYS A 4 6.264 5.385 9.918 1.00 0.00 H new ATOM 0 HA LYS A 4 5.291 3.353 7.967 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.121 4.495 8.203 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.655 3.676 9.657 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.609 6.466 9.549 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.861 6.367 9.462 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.598 4.496 11.466 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.627 5.886 11.749 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.240 7.161 11.303 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.649 5.651 11.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.183 6.394 13.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.824 6.424 13.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.862 7.807 13.312 1.00 0.00 H new ATOM 51 N ILE A 5 6.383 6.322 7.564 1.00 0.00 N ATOM 52 CA ILE A 5 6.752 7.326 6.580 1.00 0.00 C ATOM 53 C ILE A 5 7.578 6.669 5.472 1.00 0.00 C ATOM 54 O ILE A 5 7.598 7.150 4.340 1.00 0.00 O ATOM 55 CB ILE A 5 7.456 8.506 7.254 1.00 0.00 C ATOM 56 CG1 ILE A 5 6.963 9.837 6.686 1.00 0.00 C ATOM 57 CG2 ILE A 5 8.976 8.367 7.152 1.00 0.00 C ATOM 58 CD1 ILE A 5 7.257 9.937 5.188 1.00 0.00 C ATOM 0 H ILE A 5 6.807 6.450 8.483 1.00 0.00 H new ATOM 0 HA ILE A 5 5.861 7.743 6.110 1.00 0.00 H new ATOM 0 HB ILE A 5 7.201 8.495 8.314 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.891 9.935 6.857 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.446 10.661 7.211 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.453 9.218 7.638 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.291 7.446 7.642 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.269 8.338 6.103 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.896 10.893 4.809 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.332 9.864 5.022 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.753 9.125 4.663 1.00 0.00 H new ATOM 69 N GLY A 6 8.238 5.579 5.837 1.00 0.00 N ATOM 70 CA GLY A 6 9.063 4.852 4.888 1.00 0.00 C ATOM 71 C GLY A 6 8.200 4.139 3.845 1.00 0.00 C ATOM 72 O GLY A 6 8.187 4.523 2.677 1.00 0.00 O ATOM 0 H GLY A 6 8.218 5.182 6.777 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.745 5.542 4.391 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.676 4.123 5.418 1.00 0.00 H new ATOM 76 N LEU A 7 7.499 3.114 4.305 1.00 0.00 N ATOM 77 CA LEU A 7 6.634 2.343 3.427 1.00 0.00 C ATOM 78 C LEU A 7 5.677 3.290 2.702 1.00 0.00 C ATOM 79 O LEU A 7 5.458 3.157 1.500 1.00 0.00 O ATOM 80 CB LEU A 7 5.929 1.233 4.209 1.00 0.00 C ATOM 81 CG LEU A 7 6.567 -0.155 4.126 1.00 0.00 C ATOM 82 CD1 LEU A 7 7.958 -0.159 4.761 1.00 0.00 C ATOM 83 CD2 LEU A 7 5.651 -1.216 4.742 1.00 0.00 C ATOM 0 H LEU A 7 7.512 2.799 5.275 1.00 0.00 H new ATOM 0 HA LEU A 7 7.221 1.836 2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.883 1.528 5.257 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.902 1.161 3.852 1.00 0.00 H new ATOM 0 HG LEU A 7 6.694 -0.410 3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.388 -1.158 4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.599 0.551 4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.880 0.127 5.810 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.127 -2.194 4.670 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.470 -0.976 5.790 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.703 -1.234 4.205 1.00 0.00 H new ATOM 94 N LYS A 8 5.131 4.226 3.465 1.00 0.00 N ATOM 95 CA LYS A 8 4.202 5.196 2.911 1.00 0.00 C ATOM 96 C LYS A 8 4.844 5.877 1.701 1.00 0.00 C ATOM 97 O LYS A 8 4.414 5.671 0.567 1.00 0.00 O ATOM 98 CB LYS A 8 3.737 6.172 3.993 1.00 0.00 C ATOM 99 CG LYS A 8 2.924 7.317 3.385 1.00 0.00 C ATOM 100 CD LYS A 8 3.696 8.636 3.454 1.00 0.00 C ATOM 101 CE LYS A 8 3.162 9.639 2.430 1.00 0.00 C ATOM 102 NZ LYS A 8 3.807 10.958 2.611 1.00 0.00 N ATOM 0 H LYS A 8 5.314 4.333 4.463 1.00 0.00 H new ATOM 0 HA LYS A 8 3.299 4.699 2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.132 5.643 4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.602 6.575 4.520 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.684 7.086 2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.977 7.417 3.916 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.615 9.057 4.456 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.754 8.452 3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.349 9.272 1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.082 9.738 2.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.433 11.627 1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.607 11.314 3.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.835 10.862 2.485 1.00 0.00 H new ATOM 112 N VAL A 9 5.862 6.677 1.984 1.00 0.00 N ATOM 113 CA VAL A 9 6.568 7.390 0.934 1.00 0.00 C ATOM 114 C VAL A 9 6.865 6.430 -0.219 1.00 0.00 C ATOM 115 O VAL A 9 6.753 6.801 -1.387 1.00 0.00 O ATOM 116 CB VAL A 9 7.827 8.049 1.502 1.00 0.00 C ATOM 117 CG1 VAL A 9 8.865 8.287 0.404 1.00 0.00 C ATOM 118 CG2 VAL A 9 7.485 9.352 2.227 1.00 0.00 C ATOM 0 H VAL A 9 6.214 6.847 2.926 1.00 0.00 H new ATOM 0 HA VAL A 9 5.948 8.194 0.537 1.00 0.00 H new ATOM 0 HB VAL A 9 8.263 7.366 2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.749 8.756 0.835 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.143 7.334 -0.047 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.443 8.940 -0.360 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.398 9.800 2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.014 10.044 1.529 1.00 0.00 H new ATOM 0 HG23 VAL A 9 6.800 9.142 3.048 1.00 0.00 H new ATOM 128 N LEU A 10 7.237 5.212 0.147 1.00 0.00 N ATOM 129 CA LEU A 10 7.550 4.195 -0.842 1.00 0.00 C ATOM 130 C LEU A 10 6.417 4.121 -1.867 1.00 0.00 C ATOM 131 O LEU A 10 6.589 4.519 -3.018 1.00 0.00 O ATOM 132 CB LEU A 10 7.851 2.859 -0.159 1.00 0.00 C ATOM 133 CG LEU A 10 8.911 1.986 -0.834 1.00 0.00 C ATOM 134 CD1 LEU A 10 10.291 2.228 -0.222 1.00 0.00 C ATOM 135 CD2 LEU A 10 8.514 0.508 -0.786 1.00 0.00 C ATOM 0 H LEU A 10 7.329 4.907 1.116 1.00 0.00 H new ATOM 0 HA LEU A 10 8.456 4.459 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.171 3.060 0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.924 2.288 -0.096 1.00 0.00 H new ATOM 0 HG LEU A 10 8.970 2.271 -1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.026 1.595 -0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.567 3.275 -0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.265 1.987 0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.284 -0.091 -1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.410 0.193 0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.565 0.369 -1.304 1.00 0.00 H new ATOM 146 N TYR A 11 5.283 3.607 -1.412 1.00 0.00 N ATOM 147 CA TYR A 11 4.122 3.476 -2.276 1.00 0.00 C ATOM 148 C TYR A 11 3.633 4.846 -2.750 1.00 0.00 C ATOM 149 O TYR A 11 3.398 5.047 -3.941 1.00 0.00 O ATOM 150 CB TYR A 11 3.032 2.826 -1.421 1.00 0.00 C ATOM 151 CG TYR A 11 1.857 3.753 -1.103 1.00 0.00 C ATOM 152 CD1 TYR A 11 0.995 4.146 -2.107 1.00 0.00 C ATOM 153 CD2 TYR A 11 1.659 4.196 0.189 1.00 0.00 C ATOM 154 CE1 TYR A 11 -0.111 5.017 -1.806 1.00 0.00 C ATOM 155 CE2 TYR A 11 0.553 5.068 0.490 1.00 0.00 C ATOM 156 CZ TYR A 11 -0.277 5.435 -0.523 1.00 0.00 C ATOM 157 OH TYR A 11 -1.322 6.259 -0.240 1.00 0.00 O ATOM 0 H TYR A 11 5.144 3.277 -0.457 1.00 0.00 H new ATOM 0 HA TYR A 11 4.366 2.888 -3.161 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.656 1.944 -1.939 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.474 2.482 -0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.150 3.800 -3.118 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.334 3.889 0.974 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.793 5.331 -2.582 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.387 5.422 1.497 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.829 6.438 -1.059 1.00 0.00 H new ATOM 166 N LYS A 12 3.496 5.753 -1.794 1.00 0.00 N ATOM 167 CA LYS A 12 3.038 7.098 -2.099 1.00 0.00 C ATOM 168 C LYS A 12 3.924 7.696 -3.194 1.00 0.00 C ATOM 169 O LYS A 12 3.490 8.576 -3.936 1.00 0.00 O ATOM 170 CB LYS A 12 2.979 7.945 -0.826 1.00 0.00 C ATOM 171 CG LYS A 12 3.094 9.435 -1.153 1.00 0.00 C ATOM 172 CD LYS A 12 4.545 9.822 -1.444 1.00 0.00 C ATOM 173 CE LYS A 12 4.914 11.133 -0.747 1.00 0.00 C ATOM 174 NZ LYS A 12 6.313 11.506 -1.052 1.00 0.00 N ATOM 0 H LYS A 12 3.694 5.583 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 12 2.020 7.076 -2.487 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.042 7.755 -0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.785 7.653 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.471 9.671 -2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.717 10.025 -0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.211 9.027 -1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.689 9.925 -2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.241 11.926 -1.072 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.786 11.028 0.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.547 12.398 -0.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.952 10.756 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.424 11.627 -2.079 1.00 0.00 H new ATOM 184 N LEU A 13 5.149 7.195 -3.261 1.00 0.00 N ATOM 185 CA LEU A 13 6.099 7.669 -4.254 1.00 0.00 C ATOM 186 C LEU A 13 5.791 7.012 -5.600 1.00 0.00 C ATOM 187 O LEU A 13 5.734 7.689 -6.627 1.00 0.00 O ATOM 188 CB LEU A 13 7.533 7.444 -3.772 1.00 0.00 C ATOM 189 CG LEU A 13 8.632 7.668 -4.812 1.00 0.00 C ATOM 190 CD1 LEU A 13 9.731 8.579 -4.262 1.00 0.00 C ATOM 191 CD2 LEU A 13 9.191 6.336 -5.315 1.00 0.00 C ATOM 0 H LEU A 13 5.506 6.465 -2.644 1.00 0.00 H new ATOM 0 HA LEU A 13 6.000 8.745 -4.395 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.719 8.107 -2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.614 6.423 -3.400 1.00 0.00 H new ATOM 0 HG LEU A 13 8.191 8.177 -5.669 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.499 8.722 -5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.303 9.545 -3.993 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.175 8.121 -3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.971 6.524 -6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.611 5.778 -4.478 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.390 5.755 -5.773 1.00 0.00 H new ATOM 202 N MET A 14 5.603 5.702 -5.555 1.00 0.00 N ATOM 203 CA MET A 14 5.304 4.947 -6.760 1.00 0.00 C ATOM 204 C MET A 14 3.974 5.393 -7.371 1.00 0.00 C ATOM 205 O MET A 14 3.952 6.025 -8.425 1.00 0.00 O ATOM 206 CB MET A 14 5.236 3.455 -6.424 1.00 0.00 C ATOM 207 CG MET A 14 4.903 2.627 -7.667 1.00 0.00 C ATOM 208 SD MET A 14 6.400 2.221 -8.550 1.00 0.00 S ATOM 209 CE MET A 14 6.502 3.624 -9.649 1.00 0.00 C ATOM 0 H MET A 14 5.652 5.144 -4.703 1.00 0.00 H new ATOM 0 HA MET A 14 6.096 5.130 -7.486 1.00 0.00 H new ATOM 0 HB2 MET A 14 6.190 3.128 -6.010 1.00 0.00 H new ATOM 0 HB3 MET A 14 4.481 3.286 -5.657 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.383 1.714 -7.377 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.228 3.185 -8.316 1.00 0.00 H new ATOM 0 HE1 MET A 14 6.620 3.275 -10.675 1.00 0.00 H new ATOM 0 HE2 MET A 14 5.590 4.215 -9.570 1.00 0.00 H new ATOM 0 HE3 MET A 14 7.358 4.240 -9.374 1.00 0.00 H new ATOM 217 N ASP A 15 2.897 5.044 -6.681 1.00 0.00 N ATOM 218 CA ASP A 15 1.566 5.402 -7.143 1.00 0.00 C ATOM 219 C ASP A 15 1.500 5.248 -8.664 1.00 0.00 C ATOM 220 O ASP A 15 1.817 6.182 -9.400 1.00 0.00 O ATOM 221 CB ASP A 15 1.235 6.856 -6.800 1.00 0.00 C ATOM 222 CG ASP A 15 -0.151 7.325 -7.244 1.00 0.00 C ATOM 223 OD1 ASP A 15 -1.135 6.840 -6.643 1.00 0.00 O ATOM 224 OD2 ASP A 15 -0.198 8.160 -8.173 1.00 0.00 O ATOM 0 H ASP A 15 2.919 4.518 -5.807 1.00 0.00 H new ATOM 0 HA ASP A 15 0.850 4.744 -6.650 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.318 6.987 -5.721 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.985 7.501 -7.258 1.00 0.00 H new ATOM 228 N VAL A 16 1.086 4.064 -9.090 1.00 0.00 N ATOM 229 CA VAL A 16 0.975 3.776 -10.510 1.00 0.00 C ATOM 230 C VAL A 16 -0.502 3.629 -10.882 1.00 0.00 C ATOM 231 O VAL A 16 -0.912 2.605 -11.424 1.00 0.00 O ATOM 232 CB VAL A 16 1.804 2.539 -10.860 1.00 0.00 C ATOM 233 CG1 VAL A 16 1.479 2.041 -12.269 1.00 0.00 C ATOM 234 CG2 VAL A 16 3.300 2.822 -10.710 1.00 0.00 C ATOM 0 H VAL A 16 0.823 3.293 -8.477 1.00 0.00 H new ATOM 0 HA VAL A 16 1.379 4.599 -11.099 1.00 0.00 H new ATOM 0 HB VAL A 16 1.540 1.749 -10.157 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.082 1.161 -12.492 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.422 1.781 -12.328 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.701 2.826 -12.992 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.867 1.927 -10.965 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.585 3.635 -11.378 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.515 3.107 -9.680 1.00 0.00 H new ATOM 244 N ASP A 17 -1.263 4.670 -10.574 1.00 0.00 N ATOM 245 CA ASP A 17 -2.686 4.671 -10.868 1.00 0.00 C ATOM 246 C ASP A 17 -3.135 6.097 -11.193 1.00 0.00 C ATOM 247 O ASP A 17 -3.647 6.358 -12.280 1.00 0.00 O ATOM 248 CB ASP A 17 -3.497 4.181 -9.667 1.00 0.00 C ATOM 249 CG ASP A 17 -5.013 4.170 -9.872 1.00 0.00 C ATOM 250 OD1 ASP A 17 -5.491 5.049 -10.622 1.00 0.00 O ATOM 251 OD2 ASP A 17 -5.661 3.284 -9.274 1.00 0.00 O ATOM 0 H ASP A 17 -0.920 5.519 -10.124 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.856 4.004 -11.713 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.172 3.171 -9.416 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.266 4.813 -8.809 1.00 0.00 H new ATOM 255 N GLY A 18 -2.926 6.982 -10.230 1.00 0.00 N ATOM 256 CA GLY A 18 -3.303 8.375 -10.399 1.00 0.00 C ATOM 257 C GLY A 18 -4.376 8.780 -9.387 1.00 0.00 C ATOM 258 O GLY A 18 -5.516 9.049 -9.760 1.00 0.00 O ATOM 0 H GLY A 18 -2.500 6.762 -9.330 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.425 9.010 -10.278 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.674 8.535 -11.411 1.00 0.00 H new ATOM 262 N ASP A 19 -3.973 8.811 -8.125 1.00 0.00 N ATOM 263 CA ASP A 19 -4.885 9.178 -7.056 1.00 0.00 C ATOM 264 C ASP A 19 -4.089 9.419 -5.772 1.00 0.00 C ATOM 265 O ASP A 19 -4.354 10.374 -5.043 1.00 0.00 O ATOM 266 CB ASP A 19 -5.894 8.060 -6.784 1.00 0.00 C ATOM 267 CG ASP A 19 -6.340 7.276 -8.020 1.00 0.00 C ATOM 268 OD1 ASP A 19 -5.559 6.398 -8.447 1.00 0.00 O ATOM 269 OD2 ASP A 19 -7.451 7.573 -8.509 1.00 0.00 O ATOM 0 H ASP A 19 -3.026 8.588 -7.819 1.00 0.00 H new ATOM 0 HA ASP A 19 -5.418 10.078 -7.362 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -5.457 7.363 -6.069 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.775 8.493 -6.310 1.00 0.00 H new ATOM 273 N GLY A 20 -3.130 8.537 -5.533 1.00 0.00 N ATOM 274 CA GLY A 20 -2.293 8.643 -4.350 1.00 0.00 C ATOM 275 C GLY A 20 -2.667 7.578 -3.318 1.00 0.00 C ATOM 276 O GLY A 20 -2.071 7.511 -2.244 1.00 0.00 O ATOM 0 H GLY A 20 -2.914 7.745 -6.139 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.245 8.531 -4.630 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.402 9.635 -3.911 1.00 0.00 H new ATOM 280 N LYS A 21 -3.653 6.770 -3.679 1.00 0.00 N ATOM 281 CA LYS A 21 -4.113 5.710 -2.797 1.00 0.00 C ATOM 282 C LYS A 21 -3.453 4.391 -3.204 1.00 0.00 C ATOM 283 O LYS A 21 -3.125 4.191 -4.372 1.00 0.00 O ATOM 284 CB LYS A 21 -5.642 5.652 -2.782 1.00 0.00 C ATOM 285 CG LYS A 21 -6.191 5.281 -4.161 1.00 0.00 C ATOM 286 CD LYS A 21 -7.327 6.221 -4.569 1.00 0.00 C ATOM 287 CE LYS A 21 -7.994 5.744 -5.862 1.00 0.00 C ATOM 288 NZ LYS A 21 -8.864 6.805 -6.418 1.00 0.00 N ATOM 0 H LYS A 21 -4.146 6.828 -4.570 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.813 5.913 -1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.974 4.920 -2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.043 6.618 -2.475 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.391 5.329 -4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.552 4.253 -4.148 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.067 6.271 -3.770 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.938 7.230 -4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.232 5.471 -6.592 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.583 4.848 -5.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.861 6.549 -6.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.663 7.705 -5.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.679 6.907 -7.436 1.00 0.00 H new ATOM 298 N LEU A 22 -3.277 3.526 -2.216 1.00 0.00 N ATOM 299 CA LEU A 22 -2.660 2.232 -2.456 1.00 0.00 C ATOM 300 C LEU A 22 -3.755 1.182 -2.664 1.00 0.00 C ATOM 301 O LEU A 22 -4.233 0.580 -1.704 1.00 0.00 O ATOM 302 CB LEU A 22 -1.683 1.886 -1.331 1.00 0.00 C ATOM 303 CG LEU A 22 -0.586 0.878 -1.681 1.00 0.00 C ATOM 304 CD1 LEU A 22 0.089 1.241 -3.005 1.00 0.00 C ATOM 305 CD2 LEU A 22 0.423 0.749 -0.538 1.00 0.00 C ATOM 0 H LEU A 22 -3.551 3.695 -1.248 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.063 2.258 -3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.208 2.807 -0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.254 1.494 -0.489 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.049 -0.100 -1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.865 0.509 -3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.653 1.241 -3.804 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.537 2.231 -2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.192 0.027 -0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.885 1.718 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.089 0.410 0.363 1.00 0.00 H new ATOM 316 N THR A 23 -4.118 0.993 -3.924 1.00 0.00 N ATOM 317 CA THR A 23 -5.146 0.028 -4.270 1.00 0.00 C ATOM 318 C THR A 23 -4.513 -1.315 -4.643 1.00 0.00 C ATOM 319 O THR A 23 -3.311 -1.389 -4.894 1.00 0.00 O ATOM 320 CB THR A 23 -6.002 0.627 -5.388 1.00 0.00 C ATOM 321 OG1 THR A 23 -5.396 0.146 -6.584 1.00 0.00 O ATOM 322 CG2 THR A 23 -5.859 2.147 -5.483 1.00 0.00 C ATOM 0 H THR A 23 -3.718 1.493 -4.718 1.00 0.00 H new ATOM 0 HA THR A 23 -5.796 -0.179 -3.420 1.00 0.00 H new ATOM 0 HB THR A 23 -7.048 0.370 -5.222 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.889 0.485 -7.360 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.487 2.522 -6.292 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.170 2.601 -4.542 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.818 2.403 -5.683 1.00 0.00 H new ATOM 330 N LYS A 24 -5.350 -2.341 -4.667 1.00 0.00 N ATOM 331 CA LYS A 24 -4.888 -3.677 -5.005 1.00 0.00 C ATOM 332 C LYS A 24 -4.169 -3.636 -6.355 1.00 0.00 C ATOM 333 O LYS A 24 -2.950 -3.789 -6.419 1.00 0.00 O ATOM 334 CB LYS A 24 -6.046 -4.674 -4.954 1.00 0.00 C ATOM 335 CG LYS A 24 -6.079 -5.409 -3.612 1.00 0.00 C ATOM 336 CD LYS A 24 -5.425 -6.787 -3.727 1.00 0.00 C ATOM 337 CE LYS A 24 -6.394 -7.891 -3.297 1.00 0.00 C ATOM 338 NZ LYS A 24 -7.104 -8.444 -4.473 1.00 0.00 N ATOM 0 H LYS A 24 -6.346 -2.275 -4.458 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.165 -4.028 -4.269 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.989 -4.150 -5.109 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.946 -5.395 -5.765 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.561 -4.818 -2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.111 -5.519 -3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.107 -6.958 -4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.530 -6.822 -3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.847 -8.685 -2.788 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.115 -7.493 -2.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.757 -9.192 -4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.641 -7.687 -4.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.413 -8.842 -5.140 1.00 0.00 H new ATOM 348 N GLU A 25 -4.955 -3.430 -7.402 1.00 0.00 N ATOM 349 CA GLU A 25 -4.410 -3.367 -8.747 1.00 0.00 C ATOM 350 C GLU A 25 -3.076 -2.617 -8.745 1.00 0.00 C ATOM 351 O GLU A 25 -2.093 -3.092 -9.311 1.00 0.00 O ATOM 352 CB GLU A 25 -5.403 -2.716 -9.712 1.00 0.00 C ATOM 353 CG GLU A 25 -5.447 -3.469 -11.044 1.00 0.00 C ATOM 354 CD GLU A 25 -6.206 -2.666 -12.102 1.00 0.00 C ATOM 355 OE1 GLU A 25 -7.387 -2.356 -11.840 1.00 0.00 O ATOM 356 OE2 GLU A 25 -5.587 -2.380 -13.149 1.00 0.00 O ATOM 0 H GLU A 25 -5.966 -3.305 -7.345 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.232 -4.385 -9.093 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.397 -2.704 -9.264 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.119 -1.678 -9.886 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.432 -3.664 -11.389 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.927 -4.437 -10.903 1.00 0.00 H new ATOM 361 N GLU A 26 -3.085 -1.460 -8.101 1.00 0.00 N ATOM 362 CA GLU A 26 -1.890 -0.640 -8.018 1.00 0.00 C ATOM 363 C GLU A 26 -0.767 -1.408 -7.316 1.00 0.00 C ATOM 364 O GLU A 26 0.384 -1.365 -7.749 1.00 0.00 O ATOM 365 CB GLU A 26 -2.179 0.682 -7.303 1.00 0.00 C ATOM 366 CG GLU A 26 -0.915 1.537 -7.200 1.00 0.00 C ATOM 367 CD GLU A 26 -1.262 3.028 -7.186 1.00 0.00 C ATOM 368 OE1 GLU A 26 -1.572 3.528 -6.083 1.00 0.00 O ATOM 369 OE2 GLU A 26 -1.208 3.633 -8.278 1.00 0.00 O ATOM 0 H GLU A 26 -3.902 -1.071 -7.631 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.565 -0.403 -9.031 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -2.950 1.231 -7.843 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.570 0.482 -6.305 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.369 1.278 -6.293 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.256 1.321 -8.041 1.00 0.00 H new ATOM 374 N VAL A 27 -1.142 -2.094 -6.246 1.00 0.00 N ATOM 375 CA VAL A 27 -0.181 -2.871 -5.481 1.00 0.00 C ATOM 376 C VAL A 27 0.216 -4.113 -6.281 1.00 0.00 C ATOM 377 O VAL A 27 1.377 -4.269 -6.658 1.00 0.00 O ATOM 378 CB VAL A 27 -0.757 -3.206 -4.104 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.132 -4.486 -3.545 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.573 -2.037 -3.134 1.00 0.00 C ATOM 0 H VAL A 27 -2.098 -2.128 -5.891 1.00 0.00 H new ATOM 0 HA VAL A 27 0.726 -2.292 -5.307 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.827 -3.379 -4.221 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.559 -4.702 -2.565 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.337 -5.316 -4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.946 -4.353 -3.450 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.991 -2.301 -2.163 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.489 -1.819 -3.025 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.086 -1.157 -3.523 1.00 0.00 H new ATOM 390 N THR A 28 -0.769 -4.966 -6.517 1.00 0.00 N ATOM 391 CA THR A 28 -0.538 -6.190 -7.265 1.00 0.00 C ATOM 392 C THR A 28 0.510 -5.958 -8.355 1.00 0.00 C ATOM 393 O THR A 28 1.555 -6.605 -8.365 1.00 0.00 O ATOM 394 CB THR A 28 -1.883 -6.674 -7.808 1.00 0.00 C ATOM 395 OG1 THR A 28 -2.780 -6.508 -6.713 1.00 0.00 O ATOM 396 CG2 THR A 28 -1.899 -8.180 -8.076 1.00 0.00 C ATOM 0 H THR A 28 -1.730 -4.834 -6.203 1.00 0.00 H new ATOM 0 HA THR A 28 -0.129 -6.973 -6.626 1.00 0.00 H new ATOM 0 HB THR A 28 -2.116 -6.139 -8.729 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.678 -6.797 -6.979 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.877 -8.471 -8.460 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.132 -8.427 -8.811 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.699 -8.717 -7.149 1.00 0.00 H new ATOM 404 N SER A 29 0.193 -5.031 -9.248 1.00 0.00 N ATOM 405 CA SER A 29 1.094 -4.705 -10.341 1.00 0.00 C ATOM 406 C SER A 29 2.415 -4.168 -9.788 1.00 0.00 C ATOM 407 O SER A 29 3.460 -4.796 -9.948 1.00 0.00 O ATOM 408 CB SER A 29 0.461 -3.684 -11.290 1.00 0.00 C ATOM 409 OG SER A 29 0.795 -3.942 -12.650 1.00 0.00 O ATOM 0 H SER A 29 -0.675 -4.496 -9.237 1.00 0.00 H new ATOM 0 HA SER A 29 1.289 -5.616 -10.907 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.623 -3.703 -11.173 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.793 -2.682 -11.019 1.00 0.00 H new ATOM 0 HG SER A 29 0.371 -3.270 -13.224 1.00 0.00 H new ATOM 414 N PHE A 30 2.325 -3.012 -9.146 1.00 0.00 N ATOM 415 CA PHE A 30 3.501 -2.384 -8.568 1.00 0.00 C ATOM 416 C PHE A 30 4.373 -3.413 -7.847 1.00 0.00 C ATOM 417 O PHE A 30 5.594 -3.417 -8.007 1.00 0.00 O ATOM 418 CB PHE A 30 3.003 -1.353 -7.552 1.00 0.00 C ATOM 419 CG PHE A 30 4.120 -0.681 -6.751 1.00 0.00 C ATOM 420 CD1 PHE A 30 5.393 -0.677 -7.229 1.00 0.00 C ATOM 421 CD2 PHE A 30 3.838 -0.087 -5.560 1.00 0.00 C ATOM 422 CE1 PHE A 30 6.429 -0.052 -6.485 1.00 0.00 C ATOM 423 CE2 PHE A 30 4.875 0.538 -4.817 1.00 0.00 C ATOM 424 CZ PHE A 30 6.148 0.541 -5.294 1.00 0.00 C ATOM 0 H PHE A 30 1.456 -2.494 -9.014 1.00 0.00 H new ATOM 0 HA PHE A 30 4.102 -1.925 -9.353 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.434 -0.586 -8.077 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.317 -1.841 -6.860 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.616 -1.149 -8.174 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.827 -0.091 -5.180 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.440 -0.048 -6.865 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.652 1.011 -3.872 1.00 0.00 H new ATOM 0 HZ PHE A 30 6.936 1.014 -4.727 1.00 0.00 H new ATOM 433 N PHE A 31 3.714 -4.260 -7.070 1.00 0.00 N ATOM 434 CA PHE A 31 4.416 -5.291 -6.324 1.00 0.00 C ATOM 435 C PHE A 31 4.751 -6.484 -7.221 1.00 0.00 C ATOM 436 O PHE A 31 5.640 -7.274 -6.904 1.00 0.00 O ATOM 437 CB PHE A 31 3.476 -5.754 -5.209 1.00 0.00 C ATOM 438 CG PHE A 31 3.409 -4.802 -4.015 1.00 0.00 C ATOM 439 CD1 PHE A 31 2.926 -3.540 -4.177 1.00 0.00 C ATOM 440 CD2 PHE A 31 3.832 -5.214 -2.791 1.00 0.00 C ATOM 441 CE1 PHE A 31 2.864 -2.655 -3.069 1.00 0.00 C ATOM 442 CE2 PHE A 31 3.770 -4.330 -1.682 1.00 0.00 C ATOM 443 CZ PHE A 31 3.288 -3.069 -1.844 1.00 0.00 C ATOM 0 H PHE A 31 2.702 -4.254 -6.941 1.00 0.00 H new ATOM 0 HA PHE A 31 5.351 -4.894 -5.929 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.474 -5.875 -5.620 1.00 0.00 H new ATOM 0 HB3 PHE A 31 3.798 -6.735 -4.860 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.590 -3.212 -5.149 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.216 -6.215 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.481 -1.654 -3.198 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.106 -4.659 -0.710 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.242 -2.396 -1.001 1.00 0.00 H new ATOM 452 N LYS A 32 4.022 -6.579 -8.323 1.00 0.00 N ATOM 453 CA LYS A 32 4.231 -7.662 -9.268 1.00 0.00 C ATOM 454 C LYS A 32 5.731 -7.831 -9.521 1.00 0.00 C ATOM 455 O LYS A 32 6.187 -8.918 -9.873 1.00 0.00 O ATOM 456 CB LYS A 32 3.416 -7.428 -10.542 1.00 0.00 C ATOM 457 CG LYS A 32 3.403 -8.678 -11.423 1.00 0.00 C ATOM 458 CD LYS A 32 4.407 -8.550 -12.571 1.00 0.00 C ATOM 459 CE LYS A 32 3.889 -7.596 -13.649 1.00 0.00 C ATOM 460 NZ LYS A 32 2.664 -8.140 -14.276 1.00 0.00 N ATOM 0 H LYS A 32 3.285 -5.923 -8.583 1.00 0.00 H new ATOM 0 HA LYS A 32 3.869 -8.603 -8.854 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.394 -7.154 -10.279 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.837 -6.591 -11.099 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.643 -9.554 -10.821 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.402 -8.833 -11.826 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.360 -8.187 -12.186 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.593 -9.531 -13.008 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.678 -6.621 -13.209 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.656 -7.444 -14.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.561 -7.749 -15.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.733 -9.176 -14.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.836 -7.878 -13.705 1.00 0.00 H new ATOM 470 N LYS A 33 6.457 -6.739 -9.330 1.00 0.00 N ATOM 471 CA LYS A 33 7.896 -6.753 -9.532 1.00 0.00 C ATOM 472 C LYS A 33 8.569 -7.420 -8.331 1.00 0.00 C ATOM 473 O LYS A 33 9.487 -8.221 -8.496 1.00 0.00 O ATOM 474 CB LYS A 33 8.410 -5.341 -9.820 1.00 0.00 C ATOM 475 CG LYS A 33 8.282 -5.003 -11.307 1.00 0.00 C ATOM 476 CD LYS A 33 9.652 -4.987 -11.986 1.00 0.00 C ATOM 477 CE LYS A 33 10.023 -3.574 -12.440 1.00 0.00 C ATOM 478 NZ LYS A 33 10.503 -2.770 -11.294 1.00 0.00 N ATOM 0 H LYS A 33 6.076 -5.839 -9.038 1.00 0.00 H new ATOM 0 HA LYS A 33 8.152 -7.346 -10.410 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.847 -4.618 -9.229 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.453 -5.260 -9.514 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.639 -5.735 -11.796 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.804 -4.030 -11.423 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.408 -5.361 -11.296 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.644 -5.658 -12.845 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.797 -3.623 -13.206 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.156 -3.092 -12.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.750 -1.814 -11.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.754 -2.708 -10.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.343 -3.223 -10.880 1.00 0.00 H new ATOM 488 N HIS A 34 8.086 -7.064 -7.150 1.00 0.00 N ATOM 489 CA HIS A 34 8.630 -7.618 -5.921 1.00 0.00 C ATOM 490 C HIS A 34 8.018 -8.997 -5.666 1.00 0.00 C ATOM 491 O HIS A 34 7.935 -9.821 -6.575 1.00 0.00 O ATOM 492 CB HIS A 34 8.425 -6.651 -4.753 1.00 0.00 C ATOM 493 CG HIS A 34 8.925 -5.252 -5.017 1.00 0.00 C ATOM 494 ND1 HIS A 34 9.881 -4.636 -4.229 1.00 0.00 N ATOM 495 CD2 HIS A 34 8.593 -4.356 -5.990 1.00 0.00 C ATOM 496 CE1 HIS A 34 10.106 -3.424 -4.715 1.00 0.00 C ATOM 497 NE2 HIS A 34 9.306 -3.252 -5.806 1.00 0.00 N ATOM 0 H HIS A 34 7.324 -6.399 -7.018 1.00 0.00 H new ATOM 0 HA HIS A 34 9.707 -7.751 -6.021 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.362 -6.607 -4.514 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.933 -7.047 -3.874 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.872 -4.518 -6.777 1.00 0.00 H new ATOM 0 HE1 HIS A 34 10.801 -2.699 -4.317 1.00 0.00 H new ATOM 0 HE2 HIS A 34 9.263 -2.413 -6.385 1.00 0.00 H new ATOM 504 N GLY A 35 7.608 -9.205 -4.423 1.00 0.00 N ATOM 505 CA GLY A 35 7.007 -10.470 -4.037 1.00 0.00 C ATOM 506 C GLY A 35 5.492 -10.328 -3.865 1.00 0.00 C ATOM 507 O GLY A 35 4.927 -10.818 -2.889 1.00 0.00 O ATOM 0 H GLY A 35 7.680 -8.519 -3.671 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.222 -11.225 -4.794 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.451 -10.818 -3.105 1.00 0.00 H new ATOM 511 N ILE A 36 4.880 -9.655 -4.828 1.00 0.00 N ATOM 512 CA ILE A 36 3.443 -9.442 -4.796 1.00 0.00 C ATOM 513 C ILE A 36 2.777 -10.604 -4.057 1.00 0.00 C ATOM 514 O ILE A 36 1.970 -10.389 -3.154 1.00 0.00 O ATOM 515 CB ILE A 36 2.903 -9.222 -6.210 1.00 0.00 C ATOM 516 CG1 ILE A 36 1.494 -8.625 -6.172 1.00 0.00 C ATOM 517 CG2 ILE A 36 2.955 -10.516 -7.025 1.00 0.00 C ATOM 518 CD1 ILE A 36 0.539 -9.523 -5.386 1.00 0.00 C ATOM 0 H ILE A 36 5.353 -9.250 -5.636 1.00 0.00 H new ATOM 0 HA ILE A 36 3.204 -8.533 -4.244 1.00 0.00 H new ATOM 0 HB ILE A 36 3.546 -8.499 -6.712 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.527 -7.636 -5.716 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.123 -8.495 -7.189 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.565 -10.331 -8.026 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.987 -10.861 -7.095 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.350 -11.279 -6.535 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.455 -9.075 -5.375 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.490 -10.504 -5.859 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.900 -9.631 -4.363 1.00 0.00 H new ATOM 529 N GLU A 37 3.139 -11.811 -4.468 1.00 0.00 N ATOM 530 CA GLU A 37 2.586 -13.007 -3.856 1.00 0.00 C ATOM 531 C GLU A 37 2.289 -12.758 -2.376 1.00 0.00 C ATOM 532 O GLU A 37 1.145 -12.881 -1.939 1.00 0.00 O ATOM 533 CB GLU A 37 3.528 -14.199 -4.033 1.00 0.00 C ATOM 534 CG GLU A 37 3.131 -15.037 -5.251 1.00 0.00 C ATOM 535 CD GLU A 37 2.399 -16.311 -4.825 1.00 0.00 C ATOM 536 OE1 GLU A 37 2.981 -17.053 -4.004 1.00 0.00 O ATOM 537 OE2 GLU A 37 1.273 -16.513 -5.328 1.00 0.00 O ATOM 0 H GLU A 37 3.808 -11.986 -5.217 1.00 0.00 H new ATOM 0 HA GLU A 37 1.649 -13.248 -4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.552 -13.844 -4.150 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.507 -14.820 -3.137 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.491 -14.449 -5.909 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.021 -15.299 -5.823 1.00 0.00 H new ATOM 542 N LYS A 38 3.339 -12.410 -1.645 1.00 0.00 N ATOM 543 CA LYS A 38 3.204 -12.142 -0.224 1.00 0.00 C ATOM 544 C LYS A 38 2.149 -11.055 -0.012 1.00 0.00 C ATOM 545 O LYS A 38 1.065 -11.328 0.499 1.00 0.00 O ATOM 546 CB LYS A 38 4.566 -11.807 0.389 1.00 0.00 C ATOM 547 CG LYS A 38 4.462 -11.661 1.909 1.00 0.00 C ATOM 548 CD LYS A 38 5.264 -12.754 2.619 1.00 0.00 C ATOM 549 CE LYS A 38 4.340 -13.838 3.175 1.00 0.00 C ATOM 550 NZ LYS A 38 5.131 -14.937 3.774 1.00 0.00 N ATOM 0 H LYS A 38 4.286 -12.308 -2.011 1.00 0.00 H new ATOM 0 HA LYS A 38 2.854 -13.031 0.300 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.282 -12.591 0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.946 -10.882 -0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.830 -10.680 2.210 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.417 -11.716 2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.975 -13.199 1.923 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.845 -12.315 3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.677 -13.409 3.926 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.708 -14.230 2.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.488 -15.664 4.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.746 -15.357 3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.715 -14.562 4.548 1.00 0.00 H new ATOM 560 N VAL A 39 2.505 -9.843 -0.414 1.00 0.00 N ATOM 561 CA VAL A 39 1.603 -8.713 -0.274 1.00 0.00 C ATOM 562 C VAL A 39 0.198 -9.130 -0.714 1.00 0.00 C ATOM 563 O VAL A 39 -0.795 -8.614 -0.204 1.00 0.00 O ATOM 564 CB VAL A 39 2.143 -7.513 -1.054 1.00 0.00 C ATOM 565 CG1 VAL A 39 1.437 -7.375 -2.405 1.00 0.00 C ATOM 566 CG2 VAL A 39 2.017 -6.226 -0.237 1.00 0.00 C ATOM 0 H VAL A 39 3.406 -9.620 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 39 1.538 -8.403 0.769 1.00 0.00 H new ATOM 0 HB VAL A 39 3.202 -7.687 -1.245 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.839 -6.514 -2.940 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.600 -8.277 -2.995 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.368 -7.235 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.408 -5.389 -0.815 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.968 -6.046 -0.001 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.585 -6.325 0.688 1.00 0.00 H new ATOM 576 N ALA A 40 0.160 -10.061 -1.656 1.00 0.00 N ATOM 577 CA ALA A 40 -1.107 -10.553 -2.169 1.00 0.00 C ATOM 578 C ALA A 40 -1.920 -11.154 -1.021 1.00 0.00 C ATOM 579 O ALA A 40 -3.068 -10.772 -0.803 1.00 0.00 O ATOM 580 CB ALA A 40 -0.846 -11.562 -3.290 1.00 0.00 C ATOM 0 H ALA A 40 0.986 -10.487 -2.077 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.692 -9.737 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.796 -11.932 -3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.292 -11.077 -4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.263 -12.397 -2.900 1.00 0.00 H new ATOM 586 N GLU A 41 -1.292 -12.085 -0.318 1.00 0.00 N ATOM 587 CA GLU A 41 -1.942 -12.742 0.802 1.00 0.00 C ATOM 588 C GLU A 41 -2.075 -11.776 1.981 1.00 0.00 C ATOM 589 O GLU A 41 -3.122 -11.715 2.623 1.00 0.00 O ATOM 590 CB GLU A 41 -1.183 -14.006 1.213 1.00 0.00 C ATOM 591 CG GLU A 41 -2.103 -14.985 1.944 1.00 0.00 C ATOM 592 CD GLU A 41 -2.083 -16.360 1.273 1.00 0.00 C ATOM 593 OE1 GLU A 41 -2.743 -16.487 0.219 1.00 0.00 O ATOM 594 OE2 GLU A 41 -1.408 -17.254 1.830 1.00 0.00 O ATOM 0 H GLU A 41 -0.340 -12.400 -0.503 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.942 -13.043 0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.764 -14.486 0.329 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.346 -13.738 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.788 -15.079 2.983 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.121 -14.595 1.953 1.00 0.00 H new ATOM 599 N GLN A 42 -1.000 -11.043 2.229 1.00 0.00 N ATOM 600 CA GLN A 42 -0.983 -10.082 3.318 1.00 0.00 C ATOM 601 C GLN A 42 -2.071 -9.027 3.112 1.00 0.00 C ATOM 602 O GLN A 42 -2.914 -8.819 3.983 1.00 0.00 O ATOM 603 CB GLN A 42 0.394 -9.429 3.454 1.00 0.00 C ATOM 604 CG GLN A 42 1.247 -10.160 4.493 1.00 0.00 C ATOM 605 CD GLN A 42 1.847 -9.176 5.500 1.00 0.00 C ATOM 606 OE1 GLN A 42 2.614 -8.290 5.159 1.00 0.00 O ATOM 607 NE2 GLN A 42 1.456 -9.380 6.754 1.00 0.00 N ATOM 0 H GLN A 42 -0.133 -11.095 1.694 1.00 0.00 H new ATOM 0 HA GLN A 42 -1.190 -10.613 4.247 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.902 -9.438 2.490 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.278 -8.384 3.743 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.637 -10.896 5.017 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.046 -10.707 3.993 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.812 -10.141 6.970 1.00 0.00 H new ATOM 0 HE22 GLN A 42 1.800 -8.776 7.500 1.00 0.00 H new ATOM 614 N VAL A 43 -2.018 -8.386 1.953 1.00 0.00 N ATOM 615 CA VAL A 43 -2.989 -7.358 1.620 1.00 0.00 C ATOM 616 C VAL A 43 -4.394 -7.963 1.643 1.00 0.00 C ATOM 617 O VAL A 43 -5.337 -7.331 2.116 1.00 0.00 O ATOM 618 CB VAL A 43 -2.634 -6.718 0.276 1.00 0.00 C ATOM 619 CG1 VAL A 43 -3.662 -5.653 -0.113 1.00 0.00 C ATOM 620 CG2 VAL A 43 -1.221 -6.134 0.302 1.00 0.00 C ATOM 0 H VAL A 43 -1.317 -8.559 1.233 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.968 -6.558 2.360 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.658 -7.499 -0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.386 -5.214 -1.072 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.648 -6.111 -0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.685 -4.874 0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.995 -5.686 -0.665 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.156 -5.372 1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.503 -6.927 0.511 1.00 0.00 H new ATOM 630 N MET A 44 -4.490 -9.179 1.125 1.00 0.00 N ATOM 631 CA MET A 44 -5.763 -9.875 1.080 1.00 0.00 C ATOM 632 C MET A 44 -6.411 -9.925 2.466 1.00 0.00 C ATOM 633 O MET A 44 -7.605 -9.666 2.607 1.00 0.00 O ATOM 634 CB MET A 44 -5.549 -11.299 0.565 1.00 0.00 C ATOM 635 CG MET A 44 -6.856 -12.094 0.587 1.00 0.00 C ATOM 636 SD MET A 44 -6.516 -13.821 0.882 1.00 0.00 S ATOM 637 CE MET A 44 -8.137 -14.511 0.587 1.00 0.00 C ATOM 0 H MET A 44 -3.705 -9.700 0.733 1.00 0.00 H new ATOM 0 HA MET A 44 -6.428 -9.332 0.408 1.00 0.00 H new ATOM 0 HB2 MET A 44 -5.156 -11.266 -0.451 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.803 -11.803 1.179 1.00 0.00 H new ATOM 0 HG2 MET A 44 -7.514 -11.706 1.365 1.00 0.00 H new ATOM 0 HG3 MET A 44 -7.380 -11.975 -0.362 1.00 0.00 H new ATOM 0 HE1 MET A 44 -8.104 -15.591 0.729 1.00 0.00 H new ATOM 0 HE2 MET A 44 -8.851 -14.075 1.286 1.00 0.00 H new ATOM 0 HE3 MET A 44 -8.447 -14.289 -0.434 1.00 0.00 H new ATOM 645 N LYS A 45 -5.593 -10.260 3.453 1.00 0.00 N ATOM 646 CA LYS A 45 -6.071 -10.348 4.823 1.00 0.00 C ATOM 647 C LYS A 45 -6.136 -8.944 5.426 1.00 0.00 C ATOM 648 O LYS A 45 -6.835 -8.721 6.413 1.00 0.00 O ATOM 649 CB LYS A 45 -5.210 -11.324 5.629 1.00 0.00 C ATOM 650 CG LYS A 45 -5.623 -12.773 5.356 1.00 0.00 C ATOM 651 CD LYS A 45 -4.394 -13.666 5.168 1.00 0.00 C ATOM 652 CE LYS A 45 -4.806 -15.125 4.960 1.00 0.00 C ATOM 653 NZ LYS A 45 -4.331 -15.963 6.084 1.00 0.00 N ATOM 0 H LYS A 45 -4.603 -10.474 3.332 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.082 -10.754 4.849 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.160 -11.187 5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.308 -11.108 6.693 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.225 -13.146 6.185 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.248 -12.815 4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.817 -13.321 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.746 -13.588 6.041 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.891 -15.195 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.392 -15.496 4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.619 -16.950 5.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.294 -15.910 6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.746 -15.619 6.973 1.00 0.00 H new ATOM 663 N ALA A 46 -5.398 -8.034 4.808 1.00 0.00 N ATOM 664 CA ALA A 46 -5.364 -6.657 5.272 1.00 0.00 C ATOM 665 C ALA A 46 -6.643 -5.943 4.833 1.00 0.00 C ATOM 666 O ALA A 46 -7.349 -5.362 5.656 1.00 0.00 O ATOM 667 CB ALA A 46 -4.103 -5.971 4.743 1.00 0.00 C ATOM 0 H ALA A 46 -4.819 -8.223 3.990 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.323 -6.620 6.361 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.077 -4.938 5.091 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.222 -6.499 5.107 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.110 -5.987 3.653 1.00 0.00 H new ATOM 673 N ASP A 47 -6.905 -6.011 3.535 1.00 0.00 N ATOM 674 CA ASP A 47 -8.088 -5.379 2.977 1.00 0.00 C ATOM 675 C ASP A 47 -9.259 -6.363 3.027 1.00 0.00 C ATOM 676 O ASP A 47 -9.893 -6.630 2.007 1.00 0.00 O ATOM 677 CB ASP A 47 -7.864 -4.984 1.515 1.00 0.00 C ATOM 678 CG ASP A 47 -8.867 -3.973 0.957 1.00 0.00 C ATOM 679 OD1 ASP A 47 -9.879 -3.735 1.651 1.00 0.00 O ATOM 680 OD2 ASP A 47 -8.600 -3.461 -0.151 1.00 0.00 O ATOM 0 H ASP A 47 -6.318 -6.494 2.855 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.301 -4.485 3.564 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.861 -4.570 1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.899 -5.884 0.902 1.00 0.00 H new ATOM 684 N ALA A 48 -9.511 -6.873 4.223 1.00 0.00 N ATOM 685 CA ALA A 48 -10.594 -7.821 4.419 1.00 0.00 C ATOM 686 C ALA A 48 -11.764 -7.116 5.110 1.00 0.00 C ATOM 687 O ALA A 48 -12.903 -7.572 5.030 1.00 0.00 O ATOM 688 CB ALA A 48 -10.083 -9.022 5.219 1.00 0.00 C ATOM 0 H ALA A 48 -8.984 -6.648 5.066 1.00 0.00 H new ATOM 0 HA ALA A 48 -10.954 -8.196 3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -10.896 -9.733 5.366 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -9.273 -9.505 4.673 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -9.717 -8.684 6.188 1.00 0.00 H new ATOM 694 N ASN A 49 -11.442 -6.014 5.772 1.00 0.00 N ATOM 695 CA ASN A 49 -12.452 -5.242 6.476 1.00 0.00 C ATOM 696 C ASN A 49 -13.323 -4.503 5.459 1.00 0.00 C ATOM 697 O ASN A 49 -14.393 -4.003 5.800 1.00 0.00 O ATOM 698 CB ASN A 49 -11.809 -4.200 7.393 1.00 0.00 C ATOM 699 CG ASN A 49 -12.743 -3.835 8.547 1.00 0.00 C ATOM 700 OD1 ASN A 49 -13.624 -2.999 8.427 1.00 0.00 O ATOM 701 ND2 ASN A 49 -12.503 -4.505 9.671 1.00 0.00 N ATOM 0 H ASN A 49 -10.496 -5.638 5.836 1.00 0.00 H new ATOM 0 HA ASN A 49 -13.047 -5.932 7.075 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -10.871 -4.588 7.789 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -11.567 -3.305 6.819 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -13.072 -4.332 10.499 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -11.750 -5.192 9.704 1.00 0.00 H new ATOM 707 N GLY A 50 -12.832 -4.458 4.228 1.00 0.00 N ATOM 708 CA GLY A 50 -13.552 -3.788 3.160 1.00 0.00 C ATOM 709 C GLY A 50 -12.997 -4.187 1.790 1.00 0.00 C ATOM 710 O GLY A 50 -12.953 -5.370 1.455 1.00 0.00 O ATOM 0 H GLY A 50 -11.944 -4.875 3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -14.611 -4.042 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.476 -2.708 3.287 1.00 0.00 H new ATOM 714 N ASP A 51 -12.587 -3.178 1.036 1.00 0.00 N ATOM 715 CA ASP A 51 -12.037 -3.408 -0.289 1.00 0.00 C ATOM 716 C ASP A 51 -11.709 -2.064 -0.941 1.00 0.00 C ATOM 717 O ASP A 51 -12.253 -1.733 -1.993 1.00 0.00 O ATOM 718 CB ASP A 51 -13.042 -4.136 -1.183 1.00 0.00 C ATOM 719 CG ASP A 51 -12.423 -4.959 -2.315 1.00 0.00 C ATOM 720 OD1 ASP A 51 -11.357 -4.533 -2.808 1.00 0.00 O ATOM 721 OD2 ASP A 51 -13.030 -5.996 -2.661 1.00 0.00 O ATOM 0 H ASP A 51 -12.625 -2.198 1.318 1.00 0.00 H new ATOM 0 HA ASP A 51 -11.141 -4.020 -0.181 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -13.646 -4.797 -0.562 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -13.719 -3.400 -1.617 1.00 0.00 H new ATOM 725 N GLY A 52 -10.821 -1.327 -0.290 1.00 0.00 N ATOM 726 CA GLY A 52 -10.415 -0.026 -0.794 1.00 0.00 C ATOM 727 C GLY A 52 -8.900 0.034 -0.998 1.00 0.00 C ATOM 728 O GLY A 52 -8.265 -0.985 -1.264 1.00 0.00 O ATOM 0 H GLY A 52 -10.371 -1.606 0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.921 0.176 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.722 0.751 -0.094 1.00 0.00 H new ATOM 732 N TYR A 53 -8.365 1.239 -0.864 1.00 0.00 N ATOM 733 CA TYR A 53 -6.936 1.445 -1.030 1.00 0.00 C ATOM 734 C TYR A 53 -6.320 2.052 0.232 1.00 0.00 C ATOM 735 O TYR A 53 -7.037 2.535 1.106 1.00 0.00 O ATOM 736 CB TYR A 53 -6.785 2.437 -2.186 1.00 0.00 C ATOM 737 CG TYR A 53 -7.887 3.496 -2.245 1.00 0.00 C ATOM 738 CD1 TYR A 53 -8.102 4.328 -1.166 1.00 0.00 C ATOM 739 CD2 TYR A 53 -8.666 3.619 -3.377 1.00 0.00 C ATOM 740 CE1 TYR A 53 -9.139 5.326 -1.221 1.00 0.00 C ATOM 741 CE2 TYR A 53 -9.703 4.616 -3.433 1.00 0.00 C ATOM 742 CZ TYR A 53 -9.889 5.421 -2.352 1.00 0.00 C ATOM 743 OH TYR A 53 -10.869 6.362 -2.405 1.00 0.00 O ATOM 0 H TYR A 53 -8.895 2.082 -0.643 1.00 0.00 H new ATOM 0 HA TYR A 53 -6.431 0.499 -1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -5.820 2.936 -2.099 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -6.775 1.885 -3.126 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -7.493 4.231 -0.280 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.498 2.967 -4.221 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -9.317 5.984 -0.383 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.319 4.723 -4.313 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.321 6.315 -3.273 1.00 0.00 H new ATOM 752 N ILE A 54 -4.996 2.007 0.285 1.00 0.00 N ATOM 753 CA ILE A 54 -4.276 2.547 1.426 1.00 0.00 C ATOM 754 C ILE A 54 -3.766 3.949 1.085 1.00 0.00 C ATOM 755 O ILE A 54 -2.777 4.096 0.369 1.00 0.00 O ATOM 756 CB ILE A 54 -3.173 1.583 1.868 1.00 0.00 C ATOM 757 CG1 ILE A 54 -3.550 0.879 3.173 1.00 0.00 C ATOM 758 CG2 ILE A 54 -1.826 2.301 1.973 1.00 0.00 C ATOM 759 CD1 ILE A 54 -4.399 -0.365 2.900 1.00 0.00 C ATOM 0 H ILE A 54 -4.404 1.606 -0.443 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.942 2.649 2.283 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.068 0.812 1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.646 0.595 3.712 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.101 1.566 3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.060 1.593 2.289 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.558 2.716 1.001 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.899 3.106 2.704 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.653 -0.846 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.314 -0.075 2.383 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.836 -1.061 2.278 1.00 0.00 H new ATOM 770 N THR A 55 -4.466 4.943 1.613 1.00 0.00 N ATOM 771 CA THR A 55 -4.097 6.328 1.373 1.00 0.00 C ATOM 772 C THR A 55 -3.233 6.855 2.520 1.00 0.00 C ATOM 773 O THR A 55 -3.470 6.528 3.682 1.00 0.00 O ATOM 774 CB THR A 55 -5.382 7.129 1.162 1.00 0.00 C ATOM 775 OG1 THR A 55 -6.018 7.109 2.437 1.00 0.00 O ATOM 776 CG2 THR A 55 -6.373 6.416 0.240 1.00 0.00 C ATOM 0 H THR A 55 -5.286 4.817 2.206 1.00 0.00 H new ATOM 0 HA THR A 55 -3.486 6.426 0.476 1.00 0.00 H new ATOM 0 HB THR A 55 -5.135 8.105 0.744 1.00 0.00 H new ATOM 0 HG1 THR A 55 -6.932 7.451 2.352 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.267 7.028 0.124 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.913 6.257 -0.735 1.00 0.00 H new ATOM 0 HG23 THR A 55 -6.646 5.454 0.673 1.00 0.00 H new ATOM 784 N LEU A 56 -2.249 7.664 2.154 1.00 0.00 N ATOM 785 CA LEU A 56 -1.348 8.240 3.138 1.00 0.00 C ATOM 786 C LEU A 56 -2.131 8.564 4.412 1.00 0.00 C ATOM 787 O LEU A 56 -1.652 8.320 5.518 1.00 0.00 O ATOM 788 CB LEU A 56 -0.609 9.442 2.548 1.00 0.00 C ATOM 789 CG LEU A 56 -0.107 10.481 3.554 1.00 0.00 C ATOM 790 CD1 LEU A 56 -1.221 11.458 3.935 1.00 0.00 C ATOM 791 CD2 LEU A 56 0.506 9.804 4.781 1.00 0.00 C ATOM 0 H LEU A 56 -2.056 7.934 1.190 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.574 7.523 3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.245 9.075 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.273 9.940 1.842 1.00 0.00 H new ATOM 0 HG LEU A 56 0.683 11.063 3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.838 12.185 4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.571 11.977 3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.049 10.909 4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.855 10.564 5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.246 9.182 5.267 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.346 9.183 4.472 1.00 0.00 H new ATOM 802 N GLU A 57 -3.323 9.108 4.213 1.00 0.00 N ATOM 803 CA GLU A 57 -4.177 9.467 5.332 1.00 0.00 C ATOM 804 C GLU A 57 -4.623 8.211 6.085 1.00 0.00 C ATOM 805 O GLU A 57 -4.505 8.141 7.307 1.00 0.00 O ATOM 806 CB GLU A 57 -5.384 10.281 4.861 1.00 0.00 C ATOM 807 CG GLU A 57 -6.220 9.490 3.856 1.00 0.00 C ATOM 808 CD GLU A 57 -7.335 10.358 3.266 1.00 0.00 C ATOM 809 OE1 GLU A 57 -7.019 11.507 2.888 1.00 0.00 O ATOM 810 OE2 GLU A 57 -8.477 9.853 3.207 1.00 0.00 O ATOM 0 H GLU A 57 -3.717 9.309 3.294 1.00 0.00 H new ATOM 0 HA GLU A 57 -3.603 10.092 6.016 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -6.000 10.553 5.718 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -5.044 11.211 4.405 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -5.579 9.121 3.055 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.654 8.618 4.345 1.00 0.00 H new ATOM 815 N GLU A 58 -5.126 7.251 5.323 1.00 0.00 N ATOM 816 CA GLU A 58 -5.590 6.002 5.902 1.00 0.00 C ATOM 817 C GLU A 58 -4.406 5.192 6.435 1.00 0.00 C ATOM 818 O GLU A 58 -4.492 4.593 7.506 1.00 0.00 O ATOM 819 CB GLU A 58 -6.395 5.192 4.885 1.00 0.00 C ATOM 820 CG GLU A 58 -7.081 3.998 5.553 1.00 0.00 C ATOM 821 CD GLU A 58 -8.541 4.318 5.882 1.00 0.00 C ATOM 822 OE1 GLU A 58 -8.754 5.017 6.895 1.00 0.00 O ATOM 823 OE2 GLU A 58 -9.410 3.857 5.111 1.00 0.00 O ATOM 0 H GLU A 58 -5.222 7.313 4.309 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.251 6.235 6.737 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -7.144 5.831 4.417 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.736 4.840 4.092 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -7.035 3.132 4.893 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -6.549 3.732 6.466 1.00 0.00 H new ATOM 828 N PHE A 59 -3.329 5.199 5.663 1.00 0.00 N ATOM 829 CA PHE A 59 -2.130 4.473 6.043 1.00 0.00 C ATOM 830 C PHE A 59 -1.625 4.928 7.413 1.00 0.00 C ATOM 831 O PHE A 59 -1.249 4.104 8.246 1.00 0.00 O ATOM 832 CB PHE A 59 -1.065 4.785 4.990 1.00 0.00 C ATOM 833 CG PHE A 59 -0.082 3.639 4.741 1.00 0.00 C ATOM 834 CD1 PHE A 59 0.417 2.931 5.789 1.00 0.00 C ATOM 835 CD2 PHE A 59 0.292 3.329 3.470 1.00 0.00 C ATOM 836 CE1 PHE A 59 1.329 1.868 5.557 1.00 0.00 C ATOM 837 CE2 PHE A 59 1.205 2.266 3.239 1.00 0.00 C ATOM 838 CZ PHE A 59 1.703 1.558 4.287 1.00 0.00 C ATOM 0 H PHE A 59 -3.262 5.697 4.775 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.344 3.406 6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.559 5.037 4.052 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.507 5.667 5.303 1.00 0.00 H new ATOM 0 HD1 PHE A 59 0.120 3.177 6.798 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.105 3.891 2.638 1.00 0.00 H new ATOM 0 HE1 PHE A 59 1.726 1.306 6.389 1.00 0.00 H new ATOM 0 HE2 PHE A 59 1.504 2.020 2.231 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.396 0.749 4.111 1.00 0.00 H new ATOM 847 N LEU A 60 -1.634 6.239 7.606 1.00 0.00 N ATOM 848 CA LEU A 60 -1.181 6.814 8.862 1.00 0.00 C ATOM 849 C LEU A 60 -2.204 6.506 9.957 1.00 0.00 C ATOM 850 O LEU A 60 -1.918 5.749 10.883 1.00 0.00 O ATOM 851 CB LEU A 60 -0.890 8.306 8.694 1.00 0.00 C ATOM 852 CG LEU A 60 0.197 8.885 9.602 1.00 0.00 C ATOM 853 CD1 LEU A 60 1.349 9.462 8.779 1.00 0.00 C ATOM 854 CD2 LEU A 60 -0.389 9.915 10.571 1.00 0.00 C ATOM 0 H LEU A 60 -1.948 6.919 6.914 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.238 6.362 9.170 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.603 8.485 7.658 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.814 8.858 8.869 1.00 0.00 H new ATOM 0 HG LEU A 60 0.607 8.074 10.204 1.00 0.00 H new ATOM 0 HD11 LEU A 60 2.108 9.867 9.449 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.789 8.675 8.166 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.973 10.256 8.134 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.404 10.311 11.205 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -0.842 10.729 10.006 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.147 9.439 11.193 1.00 0.00 H new ATOM 865 N GLU A 61 -3.376 7.109 9.815 1.00 0.00 N ATOM 866 CA GLU A 61 -4.442 6.908 10.779 1.00 0.00 C ATOM 867 C GLU A 61 -4.544 5.430 11.161 1.00 0.00 C ATOM 868 O GLU A 61 -4.921 5.099 12.284 1.00 0.00 O ATOM 869 CB GLU A 61 -5.776 7.427 10.239 1.00 0.00 C ATOM 870 CG GLU A 61 -6.654 7.968 11.369 1.00 0.00 C ATOM 871 CD GLU A 61 -8.099 7.488 11.219 1.00 0.00 C ATOM 872 OE1 GLU A 61 -8.821 8.106 10.409 1.00 0.00 O ATOM 873 OE2 GLU A 61 -8.448 6.512 11.919 1.00 0.00 O ATOM 0 H GLU A 61 -3.609 7.737 9.046 1.00 0.00 H new ATOM 0 HA GLU A 61 -4.203 7.479 11.676 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -5.594 8.214 9.507 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.299 6.624 9.720 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.257 7.642 12.330 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.627 9.058 11.365 1.00 0.00 H new ATOM 878 N PHE A 62 -4.198 4.580 10.204 1.00 0.00 N ATOM 879 CA PHE A 62 -4.245 3.145 10.426 1.00 0.00 C ATOM 880 C PHE A 62 -3.025 2.672 11.219 1.00 0.00 C ATOM 881 O PHE A 62 -3.164 1.985 12.229 1.00 0.00 O ATOM 882 CB PHE A 62 -4.231 2.479 9.048 1.00 0.00 C ATOM 883 CG PHE A 62 -4.134 0.954 9.095 1.00 0.00 C ATOM 884 CD1 PHE A 62 -2.941 0.356 9.365 1.00 0.00 C ATOM 885 CD2 PHE A 62 -5.238 0.194 8.867 1.00 0.00 C ATOM 886 CE1 PHE A 62 -2.851 -1.060 9.409 1.00 0.00 C ATOM 887 CE2 PHE A 62 -5.147 -1.223 8.910 1.00 0.00 C ATOM 888 CZ PHE A 62 -3.955 -1.820 9.181 1.00 0.00 C ATOM 0 H PHE A 62 -3.884 4.858 9.274 1.00 0.00 H new ATOM 0 HA PHE A 62 -5.138 2.886 10.995 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -5.138 2.759 8.511 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.389 2.869 8.476 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -2.063 0.959 9.546 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -6.185 0.668 8.653 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -1.905 -1.534 9.624 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.024 -1.826 8.728 1.00 0.00 H new ATOM 0 HZ PHE A 62 -3.886 -2.897 9.215 1.00 0.00 H new ATOM 897 N SER A 63 -1.855 3.060 10.731 1.00 0.00 N ATOM 898 CA SER A 63 -0.612 2.685 11.382 1.00 0.00 C ATOM 899 C SER A 63 -0.594 3.209 12.819 1.00 0.00 C ATOM 900 O SER A 63 0.034 2.613 13.693 1.00 0.00 O ATOM 901 CB SER A 63 0.597 3.216 10.609 1.00 0.00 C ATOM 902 OG SER A 63 1.788 2.499 10.921 1.00 0.00 O ATOM 0 H SER A 63 -1.743 3.630 9.893 1.00 0.00 H new ATOM 0 HA SER A 63 -0.550 1.597 11.398 1.00 0.00 H new ATOM 0 HB2 SER A 63 0.402 3.146 9.539 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.739 4.272 10.839 1.00 0.00 H new ATOM 0 HG SER A 63 2.144 2.086 10.107 1.00 0.00 H new ATOM 907 N LEU A 64 -1.291 4.318 13.019 1.00 0.00 N ATOM 908 CA LEU A 64 -1.364 4.929 14.335 1.00 0.00 C ATOM 909 C LEU A 64 -2.304 4.110 15.222 1.00 0.00 C ATOM 910 O LEU A 64 -1.947 3.746 16.342 1.00 0.00 O ATOM 911 CB LEU A 64 -1.755 6.403 14.222 1.00 0.00 C ATOM 912 CG LEU A 64 -1.344 7.300 15.391 1.00 0.00 C ATOM 913 CD1 LEU A 64 -2.065 6.890 16.676 1.00 0.00 C ATOM 914 CD2 LEU A 64 0.177 7.309 15.565 1.00 0.00 C ATOM 0 H LEU A 64 -1.810 4.809 12.291 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.384 4.919 14.813 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.315 6.806 13.310 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.837 6.463 14.108 1.00 0.00 H new ATOM 0 HG LEU A 64 -1.649 8.321 15.163 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.755 7.543 17.491 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.142 6.975 16.532 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.812 5.858 16.922 1.00 0.00 H new ATOM 0 HD21 LEU A 64 0.444 7.954 16.402 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.527 6.296 15.762 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.645 7.684 14.655 1.00 0.00 H new TER 925 LEU A 64 HETATM 926 LA LA A 226 -3.515 4.980 -7.359 1.00 0.00 LA