USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=17 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 Set 1.1: A 50 THR OG1 : rot -87:sc= 0.296 USER MOD Set 1.2: A 52 THR OG1 : rot 177:sc= -0.151 USER MOD Set 2.1: A 34 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 38 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.42) USER MOD Set 3.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 18 THR OG1 : rot -12:sc= 0.667 USER MOD Single : A 1 MET CE :methyl -121:sc= -0.0381 (180deg=-0.152) USER MOD Single : A 1 MET N :NH3+ -178:sc= 1.26 (180deg=1.25) USER MOD Single : A 4 TYR OH : rot 79:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 142:sc= 1.23 (180deg=0.38) USER MOD Single : A 9 ASN : amide:sc= 0.647 K(o=0.65,f=-1.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.4) USER MOD Single : A 36 ASN : amide:sc=-0.00147 X(o=-0.0015,f=-0.0015) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot -165:sc= 1.28 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.813 0.623 1.417 1.00 0.00 N ATOM 2 CA MET A 1 -15.909 -0.534 0.513 1.00 0.00 C ATOM 3 C MET A 1 -15.375 -1.785 1.193 1.00 0.00 C ATOM 4 O MET A 1 -16.018 -2.837 1.123 1.00 0.00 O ATOM 5 CB MET A 1 -15.273 -0.268 -0.853 1.00 0.00 C ATOM 6 CG MET A 1 -15.679 -1.356 -1.854 1.00 0.00 C ATOM 7 SD MET A 1 -14.966 -1.173 -3.509 1.00 0.00 S ATOM 8 CE MET A 1 -15.818 0.308 -4.094 1.00 0.00 C ATOM 0 H1 MET A 1 -16.213 1.462 0.950 1.00 0.00 H new ATOM 0 H2 MET A 1 -16.343 0.427 2.290 1.00 0.00 H new ATOM 0 H3 MET A 1 -14.815 0.799 1.651 1.00 0.00 H new ATOM 0 HA MET A 1 -16.964 -0.708 0.299 1.00 0.00 H new ATOM 0 HB2 MET A 1 -15.585 0.709 -1.222 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.188 -0.241 -0.757 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.386 -2.326 -1.453 1.00 0.00 H new ATOM 0 HG3 MET A 1 -16.766 -1.362 -1.941 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.371 0.074 -5.003 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.510 0.656 -3.327 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.087 1.089 -4.305 1.00 0.00 H new ATOM 18 N GLY A 2 -14.216 -1.708 1.844 1.00 0.00 N ATOM 19 CA GLY A 2 -13.610 -2.823 2.543 1.00 0.00 C ATOM 20 C GLY A 2 -12.256 -2.378 3.060 1.00 0.00 C ATOM 21 O GLY A 2 -11.879 -1.215 2.884 1.00 0.00 O ATOM 0 H GLY A 2 -13.667 -0.850 1.897 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -14.245 -3.145 3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -13.500 -3.677 1.874 1.00 0.00 H new ATOM 25 N THR A 3 -11.547 -3.278 3.724 1.00 0.00 N ATOM 26 CA THR A 3 -10.220 -3.023 4.241 1.00 0.00 C ATOM 27 C THR A 3 -9.260 -3.546 3.172 1.00 0.00 C ATOM 28 O THR A 3 -9.530 -4.559 2.519 1.00 0.00 O ATOM 29 CB THR A 3 -10.029 -3.659 5.627 1.00 0.00 C ATOM 30 OG1 THR A 3 -8.786 -3.242 6.151 1.00 0.00 O ATOM 31 CG2 THR A 3 -10.075 -5.191 5.623 1.00 0.00 C ATOM 0 H THR A 3 -11.887 -4.220 3.920 1.00 0.00 H new ATOM 0 HA THR A 3 -10.032 -1.964 4.417 1.00 0.00 H new ATOM 0 HB THR A 3 -10.865 -3.325 6.241 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.654 -3.641 7.036 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.932 -5.562 6.638 1.00 0.00 H new ATOM 0 HG22 THR A 3 -11.042 -5.525 5.247 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.283 -5.577 4.981 1.00 0.00 H new ATOM 39 N TYR A 4 -8.148 -2.848 2.981 1.00 0.00 N ATOM 40 CA TYR A 4 -7.108 -3.177 2.020 1.00 0.00 C ATOM 41 C TYR A 4 -5.798 -3.097 2.788 1.00 0.00 C ATOM 42 O TYR A 4 -5.679 -2.222 3.653 1.00 0.00 O ATOM 43 CB TYR A 4 -7.159 -2.216 0.823 1.00 0.00 C ATOM 44 CG TYR A 4 -8.487 -2.097 0.081 1.00 0.00 C ATOM 45 CD1 TYR A 4 -8.651 -2.626 -1.214 1.00 0.00 C ATOM 46 CD2 TYR A 4 -9.551 -1.380 0.658 1.00 0.00 C ATOM 47 CE1 TYR A 4 -9.870 -2.465 -1.903 1.00 0.00 C ATOM 48 CE2 TYR A 4 -10.756 -1.193 -0.035 1.00 0.00 C ATOM 49 CZ TYR A 4 -10.924 -1.736 -1.318 1.00 0.00 C ATOM 50 OH TYR A 4 -12.094 -1.523 -1.972 1.00 0.00 O ATOM 0 H TYR A 4 -7.939 -2.004 3.514 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.232 -4.173 1.594 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.878 -1.223 1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.399 -2.527 0.107 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.837 -3.159 -1.682 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -9.438 -0.967 1.650 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.996 -2.902 -2.883 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -11.557 -0.629 0.420 1.00 0.00 H new ATOM 0 HH TYR A 4 -12.648 -2.330 -1.923 1.00 0.00 H new ATOM 60 N LYS A 5 -4.844 -4.006 2.546 1.00 0.00 N ATOM 61 CA LYS A 5 -3.558 -3.997 3.257 1.00 0.00 C ATOM 62 C LYS A 5 -2.470 -3.406 2.354 1.00 0.00 C ATOM 63 O LYS A 5 -2.421 -3.721 1.170 1.00 0.00 O ATOM 64 CB LYS A 5 -3.270 -5.422 3.751 1.00 0.00 C ATOM 65 CG LYS A 5 -2.433 -5.492 5.036 1.00 0.00 C ATOM 66 CD LYS A 5 -2.550 -6.904 5.627 1.00 0.00 C ATOM 67 CE LYS A 5 -1.696 -7.083 6.887 1.00 0.00 C ATOM 68 NZ LYS A 5 -0.345 -7.588 6.577 1.00 0.00 N ATOM 0 H LYS A 5 -4.939 -4.757 1.863 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.584 -3.354 4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.218 -5.933 3.921 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.751 -5.968 2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.390 -5.258 4.820 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.783 -4.752 5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.593 -7.109 5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.245 -7.635 4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.615 -6.129 7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.194 -7.775 7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.349 -7.129 7.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.317 -8.617 6.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.113 -7.374 5.586 1.00 0.00 H new ATOM 82 N LEU A 6 -1.636 -2.491 2.841 1.00 0.00 N ATOM 83 CA LEU A 6 -0.553 -1.863 2.073 1.00 0.00 C ATOM 84 C LEU A 6 0.794 -2.121 2.764 1.00 0.00 C ATOM 85 O LEU A 6 1.059 -1.539 3.810 1.00 0.00 O ATOM 86 CB LEU A 6 -0.910 -0.382 1.844 1.00 0.00 C ATOM 87 CG LEU A 6 -0.258 0.227 0.588 1.00 0.00 C ATOM 88 CD1 LEU A 6 -1.039 1.473 0.169 1.00 0.00 C ATOM 89 CD2 LEU A 6 1.199 0.618 0.819 1.00 0.00 C ATOM 0 H LEU A 6 -1.692 -2.155 3.802 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.442 -2.303 1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.993 -0.287 1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.605 0.195 2.717 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.281 -0.534 -0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.581 1.908 -0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.071 1.199 -0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.023 2.202 0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.612 1.042 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.255 1.357 1.618 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.772 -0.265 1.100 1.00 0.00 H new ATOM 101 N ILE A 7 1.649 -2.964 2.188 1.00 0.00 N ATOM 102 CA ILE A 7 2.984 -3.390 2.643 1.00 0.00 C ATOM 103 C ILE A 7 4.081 -3.016 1.639 1.00 0.00 C ATOM 104 O ILE A 7 3.929 -3.179 0.430 1.00 0.00 O ATOM 105 CB ILE A 7 2.981 -4.897 3.004 1.00 0.00 C ATOM 106 CG1 ILE A 7 4.380 -5.387 3.447 1.00 0.00 C ATOM 107 CG2 ILE A 7 2.443 -5.769 1.853 1.00 0.00 C ATOM 108 CD1 ILE A 7 4.351 -6.725 4.197 1.00 0.00 C ATOM 0 H ILE A 7 1.407 -3.413 1.305 1.00 0.00 H new ATOM 0 HA ILE A 7 3.224 -2.842 3.554 1.00 0.00 H new ATOM 0 HB ILE A 7 2.302 -5.007 3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.017 -5.486 2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.835 -4.631 4.087 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.460 -6.817 2.152 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.420 -5.474 1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.069 -5.633 0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.366 -7.007 4.477 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.741 -6.626 5.095 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.925 -7.494 3.553 1.00 0.00 H new ATOM 120 N LEU A 8 5.165 -2.440 2.153 1.00 0.00 N ATOM 121 CA LEU A 8 6.333 -1.984 1.423 1.00 0.00 C ATOM 122 C LEU A 8 7.550 -2.767 1.899 1.00 0.00 C ATOM 123 O LEU A 8 7.678 -3.059 3.096 1.00 0.00 O ATOM 124 CB LEU A 8 6.593 -0.487 1.677 1.00 0.00 C ATOM 125 CG LEU A 8 5.492 0.525 1.308 1.00 0.00 C ATOM 126 CD1 LEU A 8 4.976 0.345 -0.124 1.00 0.00 C ATOM 127 CD2 LEU A 8 4.317 0.544 2.290 1.00 0.00 C ATOM 0 H LEU A 8 5.251 -2.271 3.155 1.00 0.00 H new ATOM 0 HA LEU A 8 6.156 -2.140 0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.813 -0.364 2.737 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.494 -0.210 1.130 1.00 0.00 H new ATOM 0 HG LEU A 8 5.987 1.494 1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.202 1.085 -0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.799 0.477 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.560 -0.656 -0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.582 1.281 1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.853 -0.442 2.321 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.678 0.807 3.284 1.00 0.00 H new ATOM 139 N ASN A 9 8.420 -3.129 0.958 1.00 0.00 N ATOM 140 CA ASN A 9 9.658 -3.850 1.182 1.00 0.00 C ATOM 141 C ASN A 9 10.706 -2.977 0.520 1.00 0.00 C ATOM 142 O ASN A 9 10.739 -2.886 -0.704 1.00 0.00 O ATOM 143 CB ASN A 9 9.674 -5.251 0.560 1.00 0.00 C ATOM 144 CG ASN A 9 8.611 -6.188 1.096 1.00 0.00 C ATOM 145 OD1 ASN A 9 8.861 -6.941 2.035 1.00 0.00 O ATOM 146 ND2 ASN A 9 7.439 -6.204 0.484 1.00 0.00 N ATOM 0 H ASN A 9 8.267 -2.914 -0.027 1.00 0.00 H new ATOM 0 HA ASN A 9 9.820 -4.020 2.246 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.548 -5.157 -0.519 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.653 -5.699 0.729 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.714 -6.853 0.788 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.260 -5.567 -0.292 1.00 0.00 H new ATOM 153 N GLY A 10 11.480 -2.253 1.314 1.00 0.00 N ATOM 154 CA GLY A 10 12.539 -1.375 0.857 1.00 0.00 C ATOM 155 C GLY A 10 13.872 -2.110 0.943 1.00 0.00 C ATOM 156 O GLY A 10 13.934 -3.289 1.317 1.00 0.00 O ATOM 0 H GLY A 10 11.382 -2.263 2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.349 -1.060 -0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.568 -0.472 1.467 1.00 0.00 H new ATOM 160 N LYS A 11 14.966 -1.413 0.637 1.00 0.00 N ATOM 161 CA LYS A 11 16.307 -1.993 0.696 1.00 0.00 C ATOM 162 C LYS A 11 16.596 -2.401 2.143 1.00 0.00 C ATOM 163 O LYS A 11 17.027 -3.519 2.415 1.00 0.00 O ATOM 164 CB LYS A 11 17.295 -0.929 0.189 1.00 0.00 C ATOM 165 CG LYS A 11 18.681 -1.490 -0.117 1.00 0.00 C ATOM 166 CD LYS A 11 19.687 -0.384 -0.462 1.00 0.00 C ATOM 167 CE LYS A 11 20.939 -1.040 -1.048 1.00 0.00 C ATOM 168 NZ LYS A 11 22.103 -0.134 -1.084 1.00 0.00 N ATOM 0 H LYS A 11 14.948 -0.436 0.343 1.00 0.00 H new ATOM 0 HA LYS A 11 16.400 -2.883 0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.890 -0.467 -0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.386 -0.142 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 11 19.042 -2.053 0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.613 -2.190 -0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.253 0.314 -1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.941 0.190 0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 11 21.190 -1.922 -0.458 1.00 0.00 H new ATOM 0 HE3 LYS A 11 20.722 -1.384 -2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.920 -0.634 -1.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.879 0.696 -1.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.332 0.175 -0.118 1.00 0.00 H new ATOM 182 N THR A 12 16.373 -1.471 3.073 1.00 0.00 N ATOM 183 CA THR A 12 16.536 -1.649 4.513 1.00 0.00 C ATOM 184 C THR A 12 15.234 -1.329 5.269 1.00 0.00 C ATOM 185 O THR A 12 15.094 -1.698 6.434 1.00 0.00 O ATOM 186 CB THR A 12 17.737 -0.807 4.982 1.00 0.00 C ATOM 187 OG1 THR A 12 18.360 -1.333 6.142 1.00 0.00 O ATOM 188 CG2 THR A 12 17.352 0.647 5.255 1.00 0.00 C ATOM 0 H THR A 12 16.060 -0.531 2.830 1.00 0.00 H new ATOM 0 HA THR A 12 16.748 -2.694 4.740 1.00 0.00 H new ATOM 0 HB THR A 12 18.445 -0.847 4.154 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.115 -0.762 6.395 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.232 1.201 5.583 1.00 0.00 H new ATOM 0 HG22 THR A 12 16.959 1.097 4.343 1.00 0.00 H new ATOM 0 HG23 THR A 12 16.590 0.682 6.034 1.00 0.00 H new ATOM 196 N LEU A 13 14.338 -0.550 4.650 1.00 0.00 N ATOM 197 CA LEU A 13 13.076 -0.111 5.230 1.00 0.00 C ATOM 198 C LEU A 13 11.983 -1.141 5.008 1.00 0.00 C ATOM 199 O LEU A 13 11.973 -1.796 3.969 1.00 0.00 O ATOM 200 CB LEU A 13 12.613 1.198 4.554 1.00 0.00 C ATOM 201 CG LEU A 13 13.630 2.353 4.519 1.00 0.00 C ATOM 202 CD1 LEU A 13 13.033 3.553 3.781 1.00 0.00 C ATOM 203 CD2 LEU A 13 14.073 2.771 5.922 1.00 0.00 C ATOM 0 H LEU A 13 14.482 -0.201 3.703 1.00 0.00 H new ATOM 0 HA LEU A 13 13.243 0.033 6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.323 0.968 3.529 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.717 1.548 5.067 1.00 0.00 H new ATOM 0 HG LEU A 13 14.513 1.997 3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.759 4.366 3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.783 3.265 2.760 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.131 3.885 4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.790 3.588 5.849 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.206 3.100 6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.539 1.923 6.424 1.00 0.00 H new ATOM 215 N LYS A 14 11.095 -1.319 5.985 1.00 0.00 N ATOM 216 CA LYS A 14 9.960 -2.232 5.893 1.00 0.00 C ATOM 217 C LYS A 14 8.784 -1.588 6.605 1.00 0.00 C ATOM 218 O LYS A 14 8.980 -0.937 7.638 1.00 0.00 O ATOM 219 CB LYS A 14 10.294 -3.622 6.459 1.00 0.00 C ATOM 220 CG LYS A 14 11.062 -4.436 5.410 1.00 0.00 C ATOM 221 CD LYS A 14 11.244 -5.896 5.813 1.00 0.00 C ATOM 222 CE LYS A 14 11.731 -6.647 4.575 1.00 0.00 C ATOM 223 NZ LYS A 14 12.091 -8.040 4.879 1.00 0.00 N ATOM 0 H LYS A 14 11.146 -0.825 6.876 1.00 0.00 H new ATOM 0 HA LYS A 14 9.704 -2.401 4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.892 -3.522 7.365 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.377 -4.142 6.737 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.530 -4.390 4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.040 -3.983 5.250 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.965 -5.984 6.625 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.305 -6.316 6.174 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.952 -6.632 3.813 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.596 -6.133 4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.416 -8.512 4.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.853 -8.055 5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.260 -8.539 5.254 1.00 0.00 H new ATOM 237 N GLY A 15 7.566 -1.794 6.119 1.00 0.00 N ATOM 238 CA GLY A 15 6.394 -1.228 6.756 1.00 0.00 C ATOM 239 C GLY A 15 5.137 -1.806 6.149 1.00 0.00 C ATOM 240 O GLY A 15 5.140 -2.190 4.979 1.00 0.00 O ATOM 0 H GLY A 15 7.369 -2.349 5.286 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.418 -1.435 7.826 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.397 -0.144 6.641 1.00 0.00 H new ATOM 244 N GLU A 16 4.051 -1.853 6.913 1.00 0.00 N ATOM 245 CA GLU A 16 2.773 -2.373 6.462 1.00 0.00 C ATOM 246 C GLU A 16 1.646 -1.677 7.210 1.00 0.00 C ATOM 247 O GLU A 16 1.784 -1.331 8.381 1.00 0.00 O ATOM 248 CB GLU A 16 2.706 -3.904 6.594 1.00 0.00 C ATOM 249 CG GLU A 16 2.833 -4.452 8.020 1.00 0.00 C ATOM 250 CD GLU A 16 2.806 -5.979 8.003 1.00 0.00 C ATOM 251 OE1 GLU A 16 3.889 -6.601 7.900 1.00 0.00 O ATOM 252 OE2 GLU A 16 1.690 -6.549 8.096 1.00 0.00 O ATOM 0 H GLU A 16 4.038 -1.524 7.879 1.00 0.00 H new ATOM 0 HA GLU A 16 2.658 -2.158 5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.759 -4.246 6.176 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.499 -4.338 5.985 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.762 -4.103 8.470 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.018 -4.074 8.637 1.00 0.00 H new ATOM 259 N THR A 17 0.525 -1.464 6.530 1.00 0.00 N ATOM 260 CA THR A 17 -0.642 -0.812 7.114 1.00 0.00 C ATOM 261 C THR A 17 -1.889 -1.400 6.459 1.00 0.00 C ATOM 262 O THR A 17 -1.793 -2.293 5.614 1.00 0.00 O ATOM 263 CB THR A 17 -0.506 0.722 6.957 1.00 0.00 C ATOM 264 OG1 THR A 17 -1.495 1.415 7.699 1.00 0.00 O ATOM 265 CG2 THR A 17 -0.622 1.165 5.495 1.00 0.00 C ATOM 0 H THR A 17 0.399 -1.739 5.556 1.00 0.00 H new ATOM 0 HA THR A 17 -0.724 -0.995 8.185 1.00 0.00 H new ATOM 0 HB THR A 17 0.486 0.967 7.336 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.378 2.380 7.578 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.520 2.249 5.434 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.166 0.693 4.908 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.594 0.869 5.101 1.00 0.00 H new ATOM 273 N THR A 18 -3.067 -0.931 6.857 1.00 0.00 N ATOM 274 CA THR A 18 -4.334 -1.368 6.310 1.00 0.00 C ATOM 275 C THR A 18 -5.271 -0.148 6.359 1.00 0.00 C ATOM 276 O THR A 18 -5.114 0.702 7.247 1.00 0.00 O ATOM 277 CB THR A 18 -4.773 -2.658 7.043 1.00 0.00 C ATOM 278 OG1 THR A 18 -5.449 -3.561 6.191 1.00 0.00 O ATOM 279 CG2 THR A 18 -5.584 -2.425 8.319 1.00 0.00 C ATOM 0 H THR A 18 -3.163 -0.222 7.584 1.00 0.00 H new ATOM 0 HA THR A 18 -4.314 -1.677 5.265 1.00 0.00 H new ATOM 0 HB THR A 18 -3.832 -3.109 7.358 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.671 -3.112 5.349 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.847 -3.385 8.763 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.990 -1.848 9.027 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.494 -1.876 8.077 1.00 0.00 H new ATOM 287 N THR A 19 -6.240 -0.045 5.444 1.00 0.00 N ATOM 288 CA THR A 19 -7.162 1.085 5.379 1.00 0.00 C ATOM 289 C THR A 19 -8.589 0.671 5.008 1.00 0.00 C ATOM 290 O THR A 19 -8.811 0.094 3.939 1.00 0.00 O ATOM 291 CB THR A 19 -6.644 2.090 4.328 1.00 0.00 C ATOM 292 OG1 THR A 19 -5.244 2.300 4.405 1.00 0.00 O ATOM 293 CG2 THR A 19 -7.336 3.451 4.441 1.00 0.00 C ATOM 0 H THR A 19 -6.405 -0.749 4.725 1.00 0.00 H new ATOM 0 HA THR A 19 -7.202 1.530 6.373 1.00 0.00 H new ATOM 0 HB THR A 19 -6.881 1.632 3.368 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.971 2.943 3.717 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.939 4.125 3.682 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.409 3.327 4.292 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.153 3.871 5.430 1.00 0.00 H new ATOM 301 N GLU A 20 -9.560 0.974 5.871 1.00 0.00 N ATOM 302 CA GLU A 20 -10.978 0.712 5.645 1.00 0.00 C ATOM 303 C GLU A 20 -11.586 2.105 5.509 1.00 0.00 C ATOM 304 O GLU A 20 -11.592 2.877 6.470 1.00 0.00 O ATOM 305 CB GLU A 20 -11.645 -0.133 6.743 1.00 0.00 C ATOM 306 CG GLU A 20 -13.156 -0.243 6.466 1.00 0.00 C ATOM 307 CD GLU A 20 -13.853 -1.316 7.305 1.00 0.00 C ATOM 308 OE1 GLU A 20 -13.978 -1.147 8.540 1.00 0.00 O ATOM 309 OE2 GLU A 20 -14.334 -2.312 6.707 1.00 0.00 O ATOM 0 H GLU A 20 -9.375 1.420 6.769 1.00 0.00 H new ATOM 0 HA GLU A 20 -11.136 0.096 4.760 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.198 -1.126 6.773 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.476 0.322 7.719 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -13.625 0.721 6.662 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -13.309 -0.463 5.409 1.00 0.00 H new ATOM 316 N ALA A 21 -12.040 2.446 4.307 1.00 0.00 N ATOM 317 CA ALA A 21 -12.633 3.730 3.986 1.00 0.00 C ATOM 318 C ALA A 21 -14.031 3.536 3.404 1.00 0.00 C ATOM 319 O ALA A 21 -14.522 2.411 3.280 1.00 0.00 O ATOM 320 CB ALA A 21 -11.698 4.467 3.019 1.00 0.00 C ATOM 0 H ALA A 21 -12.002 1.813 3.508 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.750 4.335 4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.127 5.436 2.765 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.727 4.613 3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.574 3.876 2.111 1.00 0.00 H new ATOM 326 N VAL A 22 -14.686 4.641 3.059 1.00 0.00 N ATOM 327 CA VAL A 22 -16.021 4.641 2.478 1.00 0.00 C ATOM 328 C VAL A 22 -15.998 4.006 1.088 1.00 0.00 C ATOM 329 O VAL A 22 -16.806 3.129 0.787 1.00 0.00 O ATOM 330 CB VAL A 22 -16.587 6.073 2.461 1.00 0.00 C ATOM 331 CG1 VAL A 22 -16.883 6.510 3.893 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.668 7.135 1.816 1.00 0.00 C ATOM 0 H VAL A 22 -14.296 5.576 3.178 1.00 0.00 H new ATOM 0 HA VAL A 22 -16.686 4.035 3.093 1.00 0.00 H new ATOM 0 HB VAL A 22 -17.482 6.022 1.841 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.284 7.523 3.889 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -17.613 5.833 4.337 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -15.964 6.486 4.478 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.156 8.109 1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -14.725 7.180 2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.474 6.866 0.778 1.00 0.00 H new ATOM 342 N ASP A 23 -15.017 4.373 0.270 1.00 0.00 N ATOM 343 CA ASP A 23 -14.822 3.898 -1.088 1.00 0.00 C ATOM 344 C ASP A 23 -13.312 3.854 -1.367 1.00 0.00 C ATOM 345 O ASP A 23 -12.523 4.389 -0.579 1.00 0.00 O ATOM 346 CB ASP A 23 -15.614 4.815 -2.030 1.00 0.00 C ATOM 347 CG ASP A 23 -15.190 4.614 -3.469 1.00 0.00 C ATOM 348 OD1 ASP A 23 -14.420 5.453 -3.987 1.00 0.00 O ATOM 349 OD2 ASP A 23 -15.539 3.548 -4.019 1.00 0.00 O ATOM 0 H ASP A 23 -14.303 5.043 0.554 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.197 2.887 -1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.680 4.611 -1.930 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -15.460 5.856 -1.744 1.00 0.00 H new ATOM 354 N ALA A 24 -12.890 3.166 -2.431 1.00 0.00 N ATOM 355 CA ALA A 24 -11.484 3.032 -2.797 1.00 0.00 C ATOM 356 C ALA A 24 -10.827 4.375 -3.149 1.00 0.00 C ATOM 357 O ALA A 24 -9.631 4.534 -2.908 1.00 0.00 O ATOM 358 CB ALA A 24 -11.347 2.020 -3.937 1.00 0.00 C ATOM 0 H ALA A 24 -13.524 2.683 -3.067 1.00 0.00 H new ATOM 0 HA ALA A 24 -10.945 2.664 -1.924 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.297 1.920 -4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.731 1.053 -3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.915 2.366 -4.801 1.00 0.00 H new ATOM 364 N ALA A 25 -11.570 5.374 -3.645 1.00 0.00 N ATOM 365 CA ALA A 25 -10.982 6.671 -3.983 1.00 0.00 C ATOM 366 C ALA A 25 -10.336 7.327 -2.752 1.00 0.00 C ATOM 367 O ALA A 25 -9.361 8.064 -2.891 1.00 0.00 O ATOM 368 CB ALA A 25 -12.011 7.583 -4.651 1.00 0.00 C ATOM 0 H ALA A 25 -12.573 5.307 -3.819 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.185 6.504 -4.707 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.547 8.540 -4.891 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.372 7.115 -5.567 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.848 7.746 -3.972 1.00 0.00 H new ATOM 374 N THR A 26 -10.850 7.079 -1.543 1.00 0.00 N ATOM 375 CA THR A 26 -10.286 7.624 -0.314 1.00 0.00 C ATOM 376 C THR A 26 -8.943 6.942 -0.032 1.00 0.00 C ATOM 377 O THR A 26 -8.024 7.580 0.490 1.00 0.00 O ATOM 378 CB THR A 26 -11.288 7.428 0.833 1.00 0.00 C ATOM 379 OG1 THR A 26 -12.379 8.309 0.657 1.00 0.00 O ATOM 380 CG2 THR A 26 -10.685 7.705 2.215 1.00 0.00 C ATOM 0 H THR A 26 -11.671 6.493 -1.394 1.00 0.00 H new ATOM 0 HA THR A 26 -10.102 8.694 -0.413 1.00 0.00 H new ATOM 0 HB THR A 26 -11.595 6.383 0.799 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.021 8.185 1.387 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.444 7.549 2.981 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.849 7.028 2.389 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.333 8.736 2.258 1.00 0.00 H new ATOM 388 N ALA A 27 -8.834 5.648 -0.341 1.00 0.00 N ATOM 389 CA ALA A 27 -7.625 4.874 -0.141 1.00 0.00 C ATOM 390 C ALA A 27 -6.557 5.296 -1.161 1.00 0.00 C ATOM 391 O ALA A 27 -5.373 5.315 -0.819 1.00 0.00 O ATOM 392 CB ALA A 27 -7.967 3.386 -0.213 1.00 0.00 C ATOM 0 H ALA A 27 -9.600 5.108 -0.743 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.204 5.065 0.846 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.062 2.797 -0.063 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.692 3.141 0.563 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.391 3.157 -1.191 1.00 0.00 H new ATOM 398 N GLU A 28 -6.957 5.727 -2.362 1.00 0.00 N ATOM 399 CA GLU A 28 -6.055 6.175 -3.424 1.00 0.00 C ATOM 400 C GLU A 28 -5.219 7.388 -2.964 1.00 0.00 C ATOM 401 O GLU A 28 -4.061 7.536 -3.367 1.00 0.00 O ATOM 402 CB GLU A 28 -6.878 6.487 -4.690 1.00 0.00 C ATOM 403 CG GLU A 28 -5.986 6.735 -5.914 1.00 0.00 C ATOM 404 CD GLU A 28 -6.781 7.035 -7.189 1.00 0.00 C ATOM 405 OE1 GLU A 28 -6.775 6.194 -8.115 1.00 0.00 O ATOM 406 OE2 GLU A 28 -7.324 8.156 -7.328 1.00 0.00 O ATOM 0 H GLU A 28 -7.941 5.774 -2.627 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.347 5.381 -3.660 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.553 5.656 -4.897 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.499 7.365 -4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.318 7.570 -5.705 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.359 5.859 -6.082 1.00 0.00 H new ATOM 413 N LYS A 29 -5.773 8.231 -2.083 1.00 0.00 N ATOM 414 CA LYS A 29 -5.109 9.424 -1.547 1.00 0.00 C ATOM 415 C LYS A 29 -3.893 9.007 -0.716 1.00 0.00 C ATOM 416 O LYS A 29 -2.773 9.472 -0.955 1.00 0.00 O ATOM 417 CB LYS A 29 -6.106 10.245 -0.699 1.00 0.00 C ATOM 418 CG LYS A 29 -7.390 10.650 -1.448 1.00 0.00 C ATOM 419 CD LYS A 29 -8.480 11.228 -0.530 1.00 0.00 C ATOM 420 CE LYS A 29 -9.808 11.269 -1.305 1.00 0.00 C ATOM 421 NZ LYS A 29 -10.947 11.755 -0.498 1.00 0.00 N ATOM 0 H LYS A 29 -6.715 8.099 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.765 10.052 -2.369 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.381 9.664 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.607 11.146 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.139 11.388 -2.210 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.788 9.778 -1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.584 10.615 0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.204 12.230 -0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.691 11.912 -2.177 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.035 10.269 -1.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.809 11.757 -1.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.084 11.129 0.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.750 12.721 -0.167 1.00 0.00 H new ATOM 435 N VAL A 30 -4.110 8.109 0.250 1.00 0.00 N ATOM 436 CA VAL A 30 -3.086 7.572 1.141 1.00 0.00 C ATOM 437 C VAL A 30 -2.120 6.664 0.376 1.00 0.00 C ATOM 438 O VAL A 30 -0.941 6.627 0.727 1.00 0.00 O ATOM 439 CB VAL A 30 -3.670 6.963 2.434 1.00 0.00 C ATOM 440 CG1 VAL A 30 -4.473 5.682 2.212 1.00 0.00 C ATOM 441 CG2 VAL A 30 -2.581 6.685 3.474 1.00 0.00 C ATOM 0 H VAL A 30 -5.036 7.725 0.437 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.484 8.404 1.507 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.357 7.725 2.804 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.849 5.318 3.168 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.312 5.889 1.548 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.832 4.924 1.762 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.033 6.257 4.369 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.856 5.983 3.063 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.078 7.617 3.732 1.00 0.00 H new ATOM 451 N PHE A 31 -2.574 5.975 -0.684 1.00 0.00 N ATOM 452 CA PHE A 31 -1.755 5.051 -1.471 1.00 0.00 C ATOM 453 C PHE A 31 -0.496 5.770 -1.941 1.00 0.00 C ATOM 454 O PHE A 31 0.595 5.215 -1.823 1.00 0.00 O ATOM 455 CB PHE A 31 -2.559 4.603 -2.707 1.00 0.00 C ATOM 456 CG PHE A 31 -1.873 3.664 -3.683 1.00 0.00 C ATOM 457 CD1 PHE A 31 -0.905 4.145 -4.591 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.275 2.318 -3.751 1.00 0.00 C ATOM 459 CE1 PHE A 31 -0.333 3.283 -5.540 1.00 0.00 C ATOM 460 CE2 PHE A 31 -1.732 1.469 -4.729 1.00 0.00 C ATOM 461 CZ PHE A 31 -0.762 1.951 -5.624 1.00 0.00 C ATOM 0 H PHE A 31 -3.534 6.048 -1.019 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.484 4.188 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.471 4.119 -2.358 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.861 5.496 -3.254 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.603 5.181 -4.555 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -3.003 1.937 -3.050 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.437 3.646 -6.205 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.061 0.442 -4.793 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.347 1.296 -6.376 1.00 0.00 H new ATOM 471 N LYS A 32 -0.620 7.006 -2.427 1.00 0.00 N ATOM 472 CA LYS A 32 0.545 7.749 -2.866 1.00 0.00 C ATOM 473 C LYS A 32 1.336 8.324 -1.693 1.00 0.00 C ATOM 474 O LYS A 32 2.534 8.076 -1.613 1.00 0.00 O ATOM 475 CB LYS A 32 0.083 8.866 -3.806 1.00 0.00 C ATOM 476 CG LYS A 32 1.235 9.765 -4.276 1.00 0.00 C ATOM 477 CD LYS A 32 0.676 10.794 -5.252 1.00 0.00 C ATOM 478 CE LYS A 32 1.761 11.725 -5.782 1.00 0.00 C ATOM 479 NZ LYS A 32 1.279 12.418 -6.988 1.00 0.00 N ATOM 0 H LYS A 32 -1.506 7.502 -2.523 1.00 0.00 H new ATOM 0 HA LYS A 32 1.218 7.069 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.404 8.424 -4.675 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.664 9.476 -3.298 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.699 10.263 -3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.010 9.168 -4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.199 10.281 -6.087 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.096 11.382 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.033 12.453 -5.018 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.660 11.155 -6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.023 13.051 -7.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.040 11.718 -7.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.433 12.975 -6.753 1.00 0.00 H new ATOM 493 N GLN A 33 0.672 9.015 -0.758 1.00 0.00 N ATOM 494 CA GLN A 33 1.374 9.655 0.349 1.00 0.00 C ATOM 495 C GLN A 33 2.119 8.733 1.304 1.00 0.00 C ATOM 496 O GLN A 33 3.318 8.934 1.442 1.00 0.00 O ATOM 497 CB GLN A 33 0.374 10.529 1.140 1.00 0.00 C ATOM 498 CG GLN A 33 0.941 11.188 2.423 1.00 0.00 C ATOM 499 CD GLN A 33 0.965 10.273 3.657 1.00 0.00 C ATOM 500 OE1 GLN A 33 2.012 9.974 4.221 1.00 0.00 O ATOM 501 NE2 GLN A 33 -0.185 9.766 4.074 1.00 0.00 N ATOM 0 H GLN A 33 -0.340 9.142 -0.750 1.00 0.00 H new ATOM 0 HA GLN A 33 2.161 10.245 -0.120 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.003 11.314 0.481 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.482 9.913 1.416 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.956 11.530 2.221 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.347 12.072 2.654 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.054 10.017 3.602 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.202 9.124 4.867 1.00 0.00 H new ATOM 510 N TYR A 34 1.496 7.696 1.874 1.00 0.00 N ATOM 511 CA TYR A 34 2.210 6.856 2.835 1.00 0.00 C ATOM 512 C TYR A 34 3.392 6.142 2.200 1.00 0.00 C ATOM 513 O TYR A 34 4.505 6.215 2.712 1.00 0.00 O ATOM 514 CB TYR A 34 1.256 5.907 3.571 1.00 0.00 C ATOM 515 CG TYR A 34 1.947 4.701 4.182 1.00 0.00 C ATOM 516 CD1 TYR A 34 1.619 3.404 3.745 1.00 0.00 C ATOM 517 CD2 TYR A 34 2.961 4.879 5.142 1.00 0.00 C ATOM 518 CE1 TYR A 34 2.281 2.288 4.290 1.00 0.00 C ATOM 519 CE2 TYR A 34 3.634 3.769 5.680 1.00 0.00 C ATOM 520 CZ TYR A 34 3.286 2.464 5.269 1.00 0.00 C ATOM 521 OH TYR A 34 3.923 1.391 5.816 1.00 0.00 O ATOM 0 H TYR A 34 0.529 7.425 1.693 1.00 0.00 H new ATOM 0 HA TYR A 34 2.635 7.512 3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.744 6.459 4.359 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.491 5.563 2.875 1.00 0.00 H new ATOM 0 HD1 TYR A 34 0.859 3.265 2.991 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.223 5.875 5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 34 2.020 1.293 3.959 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.418 3.914 6.408 1.00 0.00 H new ATOM 0 HH TYR A 34 4.584 1.701 6.470 1.00 0.00 H new ATOM 531 N ALA A 35 3.173 5.480 1.071 1.00 0.00 N ATOM 532 CA ALA A 35 4.224 4.767 0.382 1.00 0.00 C ATOM 533 C ALA A 35 5.353 5.740 0.015 1.00 0.00 C ATOM 534 O ALA A 35 6.501 5.491 0.367 1.00 0.00 O ATOM 535 CB ALA A 35 3.612 4.023 -0.803 1.00 0.00 C ATOM 0 H ALA A 35 2.263 5.426 0.614 1.00 0.00 H new ATOM 0 HA ALA A 35 4.687 4.012 1.017 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.393 3.479 -1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.861 3.320 -0.443 1.00 0.00 H new ATOM 0 HB3 ALA A 35 3.144 4.738 -1.479 1.00 0.00 H new ATOM 541 N ASN A 36 5.054 6.873 -0.632 1.00 0.00 N ATOM 542 CA ASN A 36 6.088 7.840 -1.001 1.00 0.00 C ATOM 543 C ASN A 36 6.853 8.377 0.219 1.00 0.00 C ATOM 544 O ASN A 36 8.057 8.630 0.133 1.00 0.00 O ATOM 545 CB ASN A 36 5.485 8.998 -1.796 1.00 0.00 C ATOM 546 CG ASN A 36 6.596 9.955 -2.176 1.00 0.00 C ATOM 547 OD1 ASN A 36 6.781 10.983 -1.528 1.00 0.00 O ATOM 548 ND2 ASN A 36 7.393 9.628 -3.178 1.00 0.00 N ATOM 0 H ASN A 36 4.109 7.139 -0.908 1.00 0.00 H new ATOM 0 HA ASN A 36 6.806 7.309 -1.627 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.986 8.624 -2.690 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.730 9.512 -1.201 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.177 10.233 -3.425 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.225 8.771 -3.705 1.00 0.00 H new ATOM 555 N ASP A 37 6.159 8.557 1.342 1.00 0.00 N ATOM 556 CA ASP A 37 6.698 9.043 2.612 1.00 0.00 C ATOM 557 C ASP A 37 7.606 7.983 3.252 1.00 0.00 C ATOM 558 O ASP A 37 8.564 8.308 3.949 1.00 0.00 O ATOM 559 CB ASP A 37 5.514 9.415 3.516 1.00 0.00 C ATOM 560 CG ASP A 37 5.907 10.145 4.787 1.00 0.00 C ATOM 561 OD1 ASP A 37 6.294 11.333 4.685 1.00 0.00 O ATOM 562 OD2 ASP A 37 5.698 9.605 5.897 1.00 0.00 O ATOM 0 H ASP A 37 5.160 8.359 1.394 1.00 0.00 H new ATOM 0 HA ASP A 37 7.318 9.926 2.457 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.822 10.039 2.951 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.976 8.506 3.784 1.00 0.00 H new ATOM 567 N ASN A 38 7.358 6.708 2.943 1.00 0.00 N ATOM 568 CA ASN A 38 8.083 5.521 3.393 1.00 0.00 C ATOM 569 C ASN A 38 9.330 5.275 2.507 1.00 0.00 C ATOM 570 O ASN A 38 9.915 4.194 2.547 1.00 0.00 O ATOM 571 CB ASN A 38 7.087 4.348 3.421 1.00 0.00 C ATOM 572 CG ASN A 38 7.539 3.086 4.143 1.00 0.00 C ATOM 573 OD1 ASN A 38 8.599 2.997 4.756 1.00 0.00 O ATOM 574 ND2 ASN A 38 6.698 2.064 4.094 1.00 0.00 N ATOM 0 H ASN A 38 6.586 6.462 2.324 1.00 0.00 H new ATOM 0 HA ASN A 38 8.479 5.648 4.401 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.165 4.695 3.887 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.844 4.083 2.392 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.928 1.191 4.569 1.00 0.00 H new ATOM 0 HD22 ASN A 38 5.820 2.150 3.582 1.00 0.00 H new ATOM 581 N GLY A 39 9.715 6.256 1.670 1.00 0.00 N ATOM 582 CA GLY A 39 10.887 6.206 0.791 1.00 0.00 C ATOM 583 C GLY A 39 10.881 5.064 -0.228 1.00 0.00 C ATOM 584 O GLY A 39 11.934 4.488 -0.499 1.00 0.00 O ATOM 0 H GLY A 39 9.199 7.132 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.961 7.152 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.782 6.119 1.407 1.00 0.00 H new ATOM 588 N VAL A 40 9.729 4.730 -0.801 1.00 0.00 N ATOM 589 CA VAL A 40 9.582 3.650 -1.777 1.00 0.00 C ATOM 590 C VAL A 40 9.974 4.038 -3.202 1.00 0.00 C ATOM 591 O VAL A 40 9.740 5.166 -3.640 1.00 0.00 O ATOM 592 CB VAL A 40 8.109 3.218 -1.820 1.00 0.00 C ATOM 593 CG1 VAL A 40 7.652 2.694 -0.456 1.00 0.00 C ATOM 594 CG2 VAL A 40 7.209 4.357 -2.348 1.00 0.00 C ATOM 0 H VAL A 40 8.853 5.211 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 40 10.254 2.857 -1.449 1.00 0.00 H new ATOM 0 HB VAL A 40 8.014 2.392 -2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.605 2.395 -0.513 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.260 1.835 -0.174 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.764 3.479 0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.172 4.022 -2.367 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.298 5.224 -1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.521 4.630 -3.356 1.00 0.00 H new ATOM 604 N ASP A 41 10.625 3.119 -3.904 1.00 0.00 N ATOM 605 CA ASP A 41 11.021 3.258 -5.298 1.00 0.00 C ATOM 606 C ASP A 41 10.744 1.880 -5.909 1.00 0.00 C ATOM 607 O ASP A 41 11.573 0.986 -5.711 1.00 0.00 O ATOM 608 CB ASP A 41 12.469 3.752 -5.413 1.00 0.00 C ATOM 609 CG ASP A 41 12.778 4.370 -6.773 1.00 0.00 C ATOM 610 OD1 ASP A 41 13.869 4.979 -6.898 1.00 0.00 O ATOM 611 OD2 ASP A 41 11.950 4.297 -7.713 1.00 0.00 O ATOM 0 H ASP A 41 10.902 2.223 -3.502 1.00 0.00 H new ATOM 0 HA ASP A 41 10.465 4.019 -5.846 1.00 0.00 H new ATOM 0 HB2 ASP A 41 12.659 4.489 -4.633 1.00 0.00 H new ATOM 0 HB3 ASP A 41 13.148 2.918 -5.236 1.00 0.00 H new ATOM 616 N GLY A 42 9.580 1.598 -6.512 1.00 0.00 N ATOM 617 CA GLY A 42 9.361 0.253 -7.054 1.00 0.00 C ATOM 618 C GLY A 42 7.991 0.017 -7.684 1.00 0.00 C ATOM 619 O GLY A 42 7.167 0.927 -7.783 1.00 0.00 O ATOM 0 H GLY A 42 8.807 2.252 -6.633 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.126 0.053 -7.804 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.503 -0.471 -6.252 1.00 0.00 H new ATOM 623 N GLU A 43 7.796 -1.221 -8.127 1.00 0.00 N ATOM 624 CA GLU A 43 6.632 -1.789 -8.790 1.00 0.00 C ATOM 625 C GLU A 43 5.649 -2.346 -7.764 1.00 0.00 C ATOM 626 O GLU A 43 6.049 -2.782 -6.681 1.00 0.00 O ATOM 627 CB GLU A 43 7.043 -2.856 -9.820 1.00 0.00 C ATOM 628 CG GLU A 43 7.817 -4.063 -9.257 1.00 0.00 C ATOM 629 CD GLU A 43 7.418 -5.357 -9.971 1.00 0.00 C ATOM 630 OE1 GLU A 43 6.570 -6.106 -9.434 1.00 0.00 O ATOM 631 OE2 GLU A 43 7.889 -5.626 -11.095 1.00 0.00 O ATOM 0 H GLU A 43 8.528 -1.923 -8.018 1.00 0.00 H new ATOM 0 HA GLU A 43 6.128 -0.992 -9.337 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.144 -3.223 -10.315 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.656 -2.379 -10.585 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.888 -3.897 -9.371 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.621 -4.158 -8.189 1.00 0.00 H new ATOM 638 N TRP A 44 4.357 -2.329 -8.096 1.00 0.00 N ATOM 639 CA TRP A 44 3.280 -2.792 -7.228 1.00 0.00 C ATOM 640 C TRP A 44 2.605 -4.070 -7.733 1.00 0.00 C ATOM 641 O TRP A 44 2.402 -4.228 -8.938 1.00 0.00 O ATOM 642 CB TRP A 44 2.249 -1.661 -7.136 1.00 0.00 C ATOM 643 CG TRP A 44 2.722 -0.427 -6.429 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.786 0.341 -6.767 1.00 0.00 C ATOM 645 CD2 TRP A 44 2.190 0.160 -5.207 1.00 0.00 C ATOM 646 NE1 TRP A 44 3.980 1.313 -5.815 1.00 0.00 N ATOM 647 CE2 TRP A 44 2.933 1.339 -4.907 1.00 0.00 C ATOM 648 CE3 TRP A 44 1.166 -0.206 -4.310 1.00 0.00 C ATOM 649 CZ2 TRP A 44 2.588 2.171 -3.828 1.00 0.00 C ATOM 650 CZ3 TRP A 44 0.859 0.590 -3.193 1.00 0.00 C ATOM 651 CH2 TRP A 44 1.544 1.795 -2.970 1.00 0.00 C ATOM 0 H TRP A 44 4.026 -1.984 -8.997 1.00 0.00 H new ATOM 0 HA TRP A 44 3.702 -3.040 -6.254 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.941 -1.388 -8.145 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.364 -2.038 -6.624 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.391 0.209 -7.652 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.789 1.934 -5.781 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.608 -1.114 -4.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.123 3.094 -3.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.092 0.273 -2.502 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.268 2.430 -2.141 1.00 0.00 H new ATOM 662 N THR A 45 2.202 -4.948 -6.819 1.00 0.00 N ATOM 663 CA THR A 45 1.505 -6.212 -7.057 1.00 0.00 C ATOM 664 C THR A 45 0.311 -6.223 -6.090 1.00 0.00 C ATOM 665 O THR A 45 0.300 -5.449 -5.124 1.00 0.00 O ATOM 666 CB THR A 45 2.443 -7.424 -6.902 1.00 0.00 C ATOM 667 OG1 THR A 45 3.247 -7.321 -5.742 1.00 0.00 O ATOM 668 CG2 THR A 45 3.361 -7.609 -8.111 1.00 0.00 C ATOM 0 H THR A 45 2.364 -4.786 -5.825 1.00 0.00 H new ATOM 0 HA THR A 45 1.150 -6.293 -8.084 1.00 0.00 H new ATOM 0 HB THR A 45 1.787 -8.290 -6.818 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.828 -8.108 -5.676 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.002 -8.476 -7.952 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.758 -7.763 -9.006 1.00 0.00 H new ATOM 0 HG23 THR A 45 3.979 -6.720 -8.238 1.00 0.00 H new ATOM 676 N TYR A 46 -0.709 -7.054 -6.332 1.00 0.00 N ATOM 677 CA TYR A 46 -1.898 -7.096 -5.483 1.00 0.00 C ATOM 678 C TYR A 46 -2.430 -8.505 -5.228 1.00 0.00 C ATOM 679 O TYR A 46 -2.360 -9.369 -6.098 1.00 0.00 O ATOM 680 CB TYR A 46 -2.970 -6.242 -6.163 1.00 0.00 C ATOM 681 CG TYR A 46 -4.299 -6.195 -5.438 1.00 0.00 C ATOM 682 CD1 TYR A 46 -4.375 -5.634 -4.150 1.00 0.00 C ATOM 683 CD2 TYR A 46 -5.457 -6.712 -6.051 1.00 0.00 C ATOM 684 CE1 TYR A 46 -5.608 -5.571 -3.486 1.00 0.00 C ATOM 685 CE2 TYR A 46 -6.699 -6.618 -5.403 1.00 0.00 C ATOM 686 CZ TYR A 46 -6.775 -6.028 -4.124 1.00 0.00 C ATOM 687 OH TYR A 46 -7.972 -5.840 -3.515 1.00 0.00 O ATOM 0 H TYR A 46 -0.731 -7.709 -7.114 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.628 -6.712 -4.499 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.592 -5.225 -6.267 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.135 -6.625 -7.170 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -3.484 -5.252 -3.673 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -5.389 -7.182 -7.021 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.662 -5.171 -2.484 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.591 -6.995 -5.881 1.00 0.00 H new ATOM 0 HH TYR A 46 -8.649 -6.405 -3.943 1.00 0.00 H new ATOM 697 N ASP A 47 -2.985 -8.723 -4.034 1.00 0.00 N ATOM 698 CA ASP A 47 -3.588 -9.960 -3.555 1.00 0.00 C ATOM 699 C ASP A 47 -4.981 -9.635 -3.031 1.00 0.00 C ATOM 700 O ASP A 47 -5.115 -9.202 -1.887 1.00 0.00 O ATOM 701 CB ASP A 47 -2.741 -10.610 -2.452 1.00 0.00 C ATOM 702 CG ASP A 47 -1.844 -11.691 -3.018 1.00 0.00 C ATOM 703 OD1 ASP A 47 -2.384 -12.756 -3.410 1.00 0.00 O ATOM 704 OD2 ASP A 47 -0.606 -11.501 -2.975 1.00 0.00 O ATOM 0 H ASP A 47 -3.026 -7.986 -3.330 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.645 -10.675 -4.376 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.134 -9.850 -1.960 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.395 -11.037 -1.691 1.00 0.00 H new ATOM 709 N ASP A 48 -6.029 -9.830 -3.836 1.00 0.00 N ATOM 710 CA ASP A 48 -7.409 -9.539 -3.428 1.00 0.00 C ATOM 711 C ASP A 48 -7.891 -10.396 -2.248 1.00 0.00 C ATOM 712 O ASP A 48 -8.821 -9.995 -1.546 1.00 0.00 O ATOM 713 CB ASP A 48 -8.374 -9.663 -4.618 1.00 0.00 C ATOM 714 CG ASP A 48 -9.682 -8.905 -4.362 1.00 0.00 C ATOM 715 OD1 ASP A 48 -10.770 -9.523 -4.336 1.00 0.00 O ATOM 716 OD2 ASP A 48 -9.656 -7.662 -4.201 1.00 0.00 O ATOM 0 H ASP A 48 -5.947 -10.193 -4.786 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.407 -8.507 -3.078 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -7.897 -9.274 -5.517 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.592 -10.715 -4.803 1.00 0.00 H new ATOM 721 N ALA A 49 -7.230 -11.526 -1.962 1.00 0.00 N ATOM 722 CA ALA A 49 -7.584 -12.427 -0.865 1.00 0.00 C ATOM 723 C ALA A 49 -7.585 -11.715 0.495 1.00 0.00 C ATOM 724 O ALA A 49 -8.410 -12.014 1.362 1.00 0.00 O ATOM 725 CB ALA A 49 -6.609 -13.608 -0.843 1.00 0.00 C ATOM 0 H ALA A 49 -6.421 -11.842 -2.497 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.599 -12.784 -1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -6.871 -14.281 -0.026 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.668 -14.146 -1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.594 -13.239 -0.698 1.00 0.00 H new ATOM 731 N THR A 50 -6.656 -10.779 0.682 1.00 0.00 N ATOM 732 CA THR A 50 -6.481 -9.976 1.892 1.00 0.00 C ATOM 733 C THR A 50 -6.450 -8.468 1.540 1.00 0.00 C ATOM 734 O THR A 50 -6.534 -7.618 2.427 1.00 0.00 O ATOM 735 CB THR A 50 -5.320 -10.580 2.732 1.00 0.00 C ATOM 736 OG1 THR A 50 -4.783 -9.716 3.714 1.00 0.00 O ATOM 737 CG2 THR A 50 -4.154 -11.142 1.899 1.00 0.00 C ATOM 0 H THR A 50 -5.973 -10.549 -0.039 1.00 0.00 H new ATOM 0 HA THR A 50 -7.333 -10.024 2.570 1.00 0.00 H new ATOM 0 HB THR A 50 -5.827 -11.404 3.234 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.081 -9.162 3.314 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.390 -11.542 2.566 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.521 -11.936 1.249 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.724 -10.346 1.291 1.00 0.00 H new ATOM 745 N LYS A 51 -6.511 -8.123 0.245 1.00 0.00 N ATOM 746 CA LYS A 51 -6.498 -6.833 -0.391 1.00 0.00 C ATOM 747 C LYS A 51 -5.135 -6.206 -0.154 1.00 0.00 C ATOM 748 O LYS A 51 -5.023 -4.995 -0.020 1.00 0.00 O ATOM 749 CB LYS A 51 -7.777 -6.056 -0.053 1.00 0.00 C ATOM 750 CG LYS A 51 -9.022 -6.806 -0.553 1.00 0.00 C ATOM 751 CD LYS A 51 -10.246 -5.896 -0.677 1.00 0.00 C ATOM 752 CE LYS A 51 -11.399 -6.739 -1.220 1.00 0.00 C ATOM 753 NZ LYS A 51 -12.644 -5.967 -1.386 1.00 0.00 N ATOM 0 H LYS A 51 -6.580 -8.857 -0.460 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.571 -6.863 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.844 -5.909 1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.737 -5.066 -0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.807 -7.254 -1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.249 -7.623 0.132 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.506 -5.471 0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.035 -5.061 -1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.110 -7.165 -2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.582 -7.574 -0.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.391 -6.588 -1.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.939 -5.582 -0.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.482 -5.185 -2.053 1.00 0.00 H new ATOM 767 N THR A 52 -4.110 -7.056 -0.130 1.00 0.00 N ATOM 768 CA THR A 52 -2.730 -6.720 0.107 1.00 0.00 C ATOM 769 C THR A 52 -1.995 -6.276 -1.149 1.00 0.00 C ATOM 770 O THR A 52 -1.809 -7.050 -2.090 1.00 0.00 O ATOM 771 CB THR A 52 -2.044 -7.925 0.769 1.00 0.00 C ATOM 772 OG1 THR A 52 -2.783 -8.281 1.917 1.00 0.00 O ATOM 773 CG2 THR A 52 -0.620 -7.607 1.218 1.00 0.00 C ATOM 0 H THR A 52 -4.242 -8.055 -0.286 1.00 0.00 H new ATOM 0 HA THR A 52 -2.696 -5.857 0.772 1.00 0.00 H new ATOM 0 HB THR A 52 -2.003 -8.729 0.034 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.388 -9.080 2.325 1.00 0.00 H new ATOM 0 HG21 THR A 52 -0.178 -8.490 1.680 1.00 0.00 H new ATOM 0 HG22 THR A 52 -0.024 -7.312 0.355 1.00 0.00 H new ATOM 0 HG23 THR A 52 -0.640 -6.791 1.941 1.00 0.00 H new ATOM 781 N PHE A 53 -1.574 -5.019 -1.147 1.00 0.00 N ATOM 782 CA PHE A 53 -0.801 -4.371 -2.181 1.00 0.00 C ATOM 783 C PHE A 53 0.627 -4.539 -1.679 1.00 0.00 C ATOM 784 O PHE A 53 0.908 -4.123 -0.547 1.00 0.00 O ATOM 785 CB PHE A 53 -1.148 -2.882 -2.269 1.00 0.00 C ATOM 786 CG PHE A 53 -2.453 -2.571 -2.967 1.00 0.00 C ATOM 787 CD1 PHE A 53 -2.480 -2.449 -4.369 1.00 0.00 C ATOM 788 CD2 PHE A 53 -3.628 -2.364 -2.219 1.00 0.00 C ATOM 789 CE1 PHE A 53 -3.673 -2.091 -5.019 1.00 0.00 C ATOM 790 CE2 PHE A 53 -4.818 -2.003 -2.873 1.00 0.00 C ATOM 791 CZ PHE A 53 -4.838 -1.856 -4.271 1.00 0.00 C ATOM 0 H PHE A 53 -1.780 -4.390 -0.371 1.00 0.00 H new ATOM 0 HA PHE A 53 -0.978 -4.786 -3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.187 -2.473 -1.259 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.342 -2.367 -2.791 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.584 -2.630 -4.945 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.614 -2.482 -1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -3.694 -1.996 -6.095 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.719 -1.838 -2.301 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.750 -1.562 -4.770 1.00 0.00 H new ATOM 801 N THR A 54 1.528 -5.090 -2.486 1.00 0.00 N ATOM 802 CA THR A 54 2.915 -5.312 -2.090 1.00 0.00 C ATOM 803 C THR A 54 3.860 -4.617 -3.067 1.00 0.00 C ATOM 804 O THR A 54 3.589 -4.547 -4.269 1.00 0.00 O ATOM 805 CB THR A 54 3.167 -6.823 -1.968 1.00 0.00 C ATOM 806 OG1 THR A 54 2.172 -7.394 -1.134 1.00 0.00 O ATOM 807 CG2 THR A 54 4.528 -7.150 -1.349 1.00 0.00 C ATOM 0 H THR A 54 1.317 -5.396 -3.436 1.00 0.00 H new ATOM 0 HA THR A 54 3.112 -4.871 -1.113 1.00 0.00 H new ATOM 0 HB THR A 54 3.141 -7.229 -2.979 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.326 -8.358 -1.054 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.650 -8.231 -1.288 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.320 -6.730 -1.969 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.585 -6.722 -0.348 1.00 0.00 H new ATOM 815 N VAL A 55 4.936 -4.044 -2.533 1.00 0.00 N ATOM 816 CA VAL A 55 5.989 -3.330 -3.238 1.00 0.00 C ATOM 817 C VAL A 55 7.335 -3.871 -2.795 1.00 0.00 C ATOM 818 O VAL A 55 7.510 -4.137 -1.601 1.00 0.00 O ATOM 819 CB VAL A 55 5.868 -1.826 -2.955 1.00 0.00 C ATOM 820 CG1 VAL A 55 7.137 -1.014 -3.262 1.00 0.00 C ATOM 821 CG2 VAL A 55 4.729 -1.254 -3.790 1.00 0.00 C ATOM 0 H VAL A 55 5.103 -4.070 -1.527 1.00 0.00 H new ATOM 0 HA VAL A 55 5.894 -3.478 -4.314 1.00 0.00 H new ATOM 0 HB VAL A 55 5.688 -1.738 -1.884 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.961 0.037 -3.033 1.00 0.00 H new ATOM 0 HG12 VAL A 55 7.962 -1.385 -2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 55 7.389 -1.118 -4.317 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.636 -0.186 -3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.938 -1.413 -4.848 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.797 -1.754 -3.525 1.00 0.00 H new ATOM 831 N THR A 56 8.249 -4.039 -3.745 1.00 0.00 N ATOM 832 CA THR A 56 9.603 -4.499 -3.520 1.00 0.00 C ATOM 833 C THR A 56 10.544 -3.490 -4.178 1.00 0.00 C ATOM 834 O THR A 56 10.328 -3.104 -5.329 1.00 0.00 O ATOM 835 CB THR A 56 9.789 -5.930 -4.056 1.00 0.00 C ATOM 836 OG1 THR A 56 8.884 -6.805 -3.402 1.00 0.00 O ATOM 837 CG2 THR A 56 11.208 -6.443 -3.799 1.00 0.00 C ATOM 0 H THR A 56 8.053 -3.850 -4.728 1.00 0.00 H new ATOM 0 HA THR A 56 9.830 -4.554 -2.455 1.00 0.00 H new ATOM 0 HB THR A 56 9.604 -5.905 -5.130 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.003 -7.715 -3.746 1.00 0.00 H new ATOM 0 HG21 THR A 56 11.305 -7.456 -4.190 1.00 0.00 H new ATOM 0 HG22 THR A 56 11.926 -5.792 -4.297 1.00 0.00 H new ATOM 0 HG23 THR A 56 11.405 -6.447 -2.727 1.00 0.00 H new ATOM 845 N GLU A 57 11.532 -2.998 -3.430 1.00 0.00 N ATOM 846 CA GLU A 57 12.558 -2.072 -3.901 1.00 0.00 C ATOM 847 C GLU A 57 13.652 -2.984 -4.439 1.00 0.00 C ATOM 848 O GLU A 57 13.877 -3.003 -5.667 1.00 0.00 O ATOM 849 CB GLU A 57 13.075 -1.184 -2.749 1.00 0.00 C ATOM 850 CG GLU A 57 14.000 -0.050 -3.229 1.00 0.00 C ATOM 851 CD GLU A 57 14.743 0.682 -2.094 1.00 0.00 C ATOM 852 OE1 GLU A 57 14.249 0.775 -0.945 1.00 0.00 O ATOM 853 OE2 GLU A 57 15.897 1.125 -2.331 1.00 0.00 O ATOM 0 H GLU A 57 11.642 -3.243 -2.446 1.00 0.00 H new ATOM 0 HA GLU A 57 12.188 -1.378 -4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.225 -0.752 -2.221 1.00 0.00 H new ATOM 0 HB3 GLU A 57 13.613 -1.805 -2.033 1.00 0.00 H new ATOM 0 HG2 GLU A 57 14.734 -0.463 -3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 57 13.408 0.675 -3.787 1.00 0.00 H new