USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 408 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 9 ASN : amide:sc= -0.306! C(o=0.86!,f=-7.1!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -173:sc= 1.17 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 34:sc= -0.0343 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 1.31 (180deg=0.812) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0251 USER MOD Single : A 17 THR OG1 : rot -130:sc= 0.745 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 108:sc= 0.959 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 34 TYR OH : rot 165:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0479 K(o=-0.048,f=-1.3!) USER MOD Single : A 38 ASN : amide:sc= -0.203 K(o=-0.2,f=-2.1!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 143:sc= 1.2 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 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 25 N THR A 3 -11.166 -0.852 4.511 1.00 0.00 N ATOM 26 CA THR A 3 -9.765 -0.455 4.588 1.00 0.00 C ATOM 27 C THR A 3 -8.871 -1.469 3.877 1.00 0.00 C ATOM 28 O THR A 3 -8.943 -2.662 4.178 1.00 0.00 O ATOM 29 CB THR A 3 -9.374 -0.363 6.080 1.00 0.00 C ATOM 30 OG1 THR A 3 -10.035 0.710 6.721 1.00 0.00 O ATOM 31 CG2 THR A 3 -7.870 -0.202 6.335 1.00 0.00 C ATOM 0 HA THR A 3 -9.630 0.508 4.096 1.00 0.00 H new ATOM 0 HB THR A 3 -9.684 -1.323 6.493 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.928 0.823 6.333 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.687 -0.146 7.408 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.337 -1.058 5.920 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.516 0.712 5.858 1.00 0.00 H new ATOM 39 N TYR A 4 -7.988 -1.002 2.995 1.00 0.00 N ATOM 40 CA TYR A 4 -7.029 -1.860 2.308 1.00 0.00 C ATOM 41 C TYR A 4 -5.794 -1.726 3.212 1.00 0.00 C ATOM 42 O TYR A 4 -5.362 -0.603 3.506 1.00 0.00 O ATOM 43 CB TYR A 4 -6.679 -1.371 0.890 1.00 0.00 C ATOM 44 CG TYR A 4 -7.730 -1.493 -0.201 1.00 0.00 C ATOM 45 CD1 TYR A 4 -7.806 -2.637 -1.025 1.00 0.00 C ATOM 46 CD2 TYR A 4 -8.575 -0.400 -0.457 1.00 0.00 C ATOM 47 CE1 TYR A 4 -8.755 -2.697 -2.068 1.00 0.00 C ATOM 48 CE2 TYR A 4 -9.541 -0.462 -1.472 1.00 0.00 C ATOM 49 CZ TYR A 4 -9.635 -1.608 -2.290 1.00 0.00 C ATOM 50 OH TYR A 4 -10.560 -1.619 -3.293 1.00 0.00 O ATOM 0 H TYR A 4 -7.919 -0.017 2.738 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.410 -2.872 2.167 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.397 -0.321 0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.795 -1.916 0.560 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.137 -3.468 -0.857 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.480 0.498 0.135 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.811 -3.573 -2.697 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.214 0.368 -1.628 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.067 -0.781 -3.279 1.00 0.00 H new ATOM 60 N LYS A 5 -5.299 -2.831 3.770 1.00 0.00 N ATOM 61 CA LYS A 5 -4.120 -2.847 4.638 1.00 0.00 C ATOM 62 C LYS A 5 -2.933 -2.659 3.704 1.00 0.00 C ATOM 63 O LYS A 5 -2.636 -3.579 2.945 1.00 0.00 O ATOM 64 CB LYS A 5 -4.036 -4.181 5.398 1.00 0.00 C ATOM 65 CG LYS A 5 -5.200 -4.398 6.379 1.00 0.00 C ATOM 66 CD LYS A 5 -5.448 -5.894 6.608 1.00 0.00 C ATOM 67 CE LYS A 5 -6.548 -6.093 7.655 1.00 0.00 C ATOM 68 NZ LYS A 5 -6.921 -7.511 7.801 1.00 0.00 N ATOM 0 H LYS A 5 -5.711 -3.753 3.630 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.151 -2.065 5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.019 -5.000 4.679 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.095 -4.219 5.947 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.976 -3.912 7.329 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.104 -3.931 5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.737 -6.370 5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.528 -6.376 6.940 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.208 -5.707 8.616 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.427 -5.514 7.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.668 -7.601 8.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.270 -7.874 6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.089 -8.060 8.096 1.00 0.00 H new ATOM 82 N LEU A 6 -2.330 -1.473 3.698 1.00 0.00 N ATOM 83 CA LEU A 6 -1.205 -1.141 2.840 1.00 0.00 C ATOM 84 C LEU A 6 0.103 -1.523 3.516 1.00 0.00 C ATOM 85 O LEU A 6 0.490 -0.914 4.518 1.00 0.00 O ATOM 86 CB LEU A 6 -1.267 0.350 2.465 1.00 0.00 C ATOM 87 CG LEU A 6 -0.364 0.790 1.292 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.046 1.137 1.755 1.00 0.00 C ATOM 89 CD2 LEU A 6 -0.277 -0.204 0.130 1.00 0.00 C ATOM 0 H LEU A 6 -2.618 -0.704 4.302 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.258 -1.714 1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.299 0.599 2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.000 0.937 3.344 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.864 1.679 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.646 1.441 0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.002 1.954 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.500 0.264 2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.380 0.196 -0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.122 -1.152 0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.271 -0.365 -0.287 1.00 0.00 H new ATOM 101 N ILE A 7 0.764 -2.556 3.002 1.00 0.00 N ATOM 102 CA ILE A 7 2.034 -3.069 3.494 1.00 0.00 C ATOM 103 C ILE A 7 3.110 -2.678 2.473 1.00 0.00 C ATOM 104 O ILE A 7 2.870 -2.656 1.263 1.00 0.00 O ATOM 105 CB ILE A 7 1.939 -4.601 3.732 1.00 0.00 C ATOM 106 CG1 ILE A 7 1.227 -4.976 5.055 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.320 -5.283 3.800 1.00 0.00 C ATOM 108 CD1 ILE A 7 -0.271 -4.671 5.121 1.00 0.00 C ATOM 0 H ILE A 7 0.413 -3.078 2.199 1.00 0.00 H new ATOM 0 HA ILE A 7 2.298 -2.639 4.460 1.00 0.00 H new ATOM 0 HB ILE A 7 1.366 -4.949 2.873 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.368 -6.042 5.231 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.721 -4.450 5.872 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.190 -6.352 3.968 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.850 -5.125 2.861 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.897 -4.855 4.619 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.662 -4.975 6.092 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.431 -3.601 4.985 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.789 -5.219 4.334 1.00 0.00 H new ATOM 120 N LEU A 8 4.291 -2.350 2.988 1.00 0.00 N ATOM 121 CA LEU A 8 5.492 -1.965 2.262 1.00 0.00 C ATOM 122 C LEU A 8 6.469 -3.100 2.501 1.00 0.00 C ATOM 123 O LEU A 8 6.700 -3.480 3.651 1.00 0.00 O ATOM 124 CB LEU A 8 6.098 -0.674 2.845 1.00 0.00 C ATOM 125 CG LEU A 8 5.708 0.649 2.165 1.00 0.00 C ATOM 126 CD1 LEU A 8 4.199 0.793 2.013 1.00 0.00 C ATOM 127 CD2 LEU A 8 6.250 1.805 3.013 1.00 0.00 C ATOM 0 H LEU A 8 4.442 -2.347 3.997 1.00 0.00 H new ATOM 0 HA LEU A 8 5.276 -1.787 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.815 -0.611 3.896 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.184 -0.765 2.812 1.00 0.00 H new ATOM 0 HG LEU A 8 6.137 0.662 1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.971 1.742 1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.815 -0.026 1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.730 0.766 2.997 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.984 2.754 2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.817 1.757 4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.335 1.727 3.083 1.00 0.00 H new ATOM 139 N ASN A 9 7.069 -3.633 1.449 1.00 0.00 N ATOM 140 CA ASN A 9 8.034 -4.711 1.544 1.00 0.00 C ATOM 141 C ASN A 9 9.192 -4.322 0.639 1.00 0.00 C ATOM 142 O ASN A 9 9.255 -4.742 -0.516 1.00 0.00 O ATOM 143 CB ASN A 9 7.374 -6.049 1.192 1.00 0.00 C ATOM 144 CG ASN A 9 8.271 -7.223 1.550 1.00 0.00 C ATOM 145 OD1 ASN A 9 7.853 -8.123 2.275 1.00 0.00 O ATOM 146 ND2 ASN A 9 9.512 -7.253 1.115 1.00 0.00 N ATOM 0 H ASN A 9 6.895 -3.323 0.493 1.00 0.00 H new ATOM 0 HA ASN A 9 8.414 -4.855 2.556 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.426 -6.139 1.722 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.147 -6.075 0.126 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.127 -8.023 1.379 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.860 -6.506 0.513 1.00 0.00 H new ATOM 153 N GLY A 10 10.054 -3.452 1.154 1.00 0.00 N ATOM 154 CA GLY A 10 11.222 -2.943 0.466 1.00 0.00 C ATOM 155 C GLY A 10 12.377 -3.934 0.508 1.00 0.00 C ATOM 156 O GLY A 10 12.330 -4.937 1.221 1.00 0.00 O ATOM 0 H GLY A 10 9.950 -3.072 2.095 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.967 -2.725 -0.571 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.532 -2.003 0.922 1.00 0.00 H new ATOM 160 N LYS A 11 13.451 -3.628 -0.226 1.00 0.00 N ATOM 161 CA LYS A 11 14.639 -4.487 -0.265 1.00 0.00 C ATOM 162 C LYS A 11 15.506 -4.356 0.992 1.00 0.00 C ATOM 163 O LYS A 11 16.452 -5.132 1.144 1.00 0.00 O ATOM 164 CB LYS A 11 15.473 -4.267 -1.544 1.00 0.00 C ATOM 165 CG LYS A 11 16.214 -2.918 -1.665 1.00 0.00 C ATOM 166 CD LYS A 11 15.404 -1.859 -2.409 1.00 0.00 C ATOM 167 CE LYS A 11 16.203 -0.563 -2.603 1.00 0.00 C ATOM 168 NZ LYS A 11 15.331 0.557 -3.010 1.00 0.00 N ATOM 0 H LYS A 11 13.522 -2.790 -0.803 1.00 0.00 H new ATOM 0 HA LYS A 11 14.266 -5.511 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.210 -5.067 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.811 -4.370 -2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.454 -2.550 -0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.160 -3.074 -2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.102 -2.249 -3.381 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.491 -1.644 -1.854 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.715 -0.308 -1.675 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.973 -0.719 -3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.917 1.362 -3.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.724 0.256 -3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.736 0.844 -2.206 1.00 0.00 H new ATOM 182 N THR A 12 15.212 -3.407 1.884 1.00 0.00 N ATOM 183 CA THR A 12 15.987 -3.187 3.106 1.00 0.00 C ATOM 184 C THR A 12 15.113 -2.926 4.340 1.00 0.00 C ATOM 185 O THR A 12 15.617 -2.983 5.467 1.00 0.00 O ATOM 186 CB THR A 12 16.920 -1.969 2.902 1.00 0.00 C ATOM 187 OG1 THR A 12 17.320 -1.765 1.560 1.00 0.00 O ATOM 188 CG2 THR A 12 18.205 -2.075 3.718 1.00 0.00 C ATOM 0 H THR A 12 14.425 -2.767 1.778 1.00 0.00 H new ATOM 0 HA THR A 12 16.550 -4.102 3.290 1.00 0.00 H new ATOM 0 HB THR A 12 16.306 -1.131 3.233 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.904 -0.980 1.509 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.824 -1.196 3.539 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.959 -2.135 4.778 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.752 -2.970 3.421 1.00 0.00 H new ATOM 196 N LEU A 13 13.851 -2.528 4.156 1.00 0.00 N ATOM 197 CA LEU A 13 12.921 -2.222 5.232 1.00 0.00 C ATOM 198 C LEU A 13 11.490 -2.572 4.832 1.00 0.00 C ATOM 199 O LEU A 13 11.182 -2.645 3.642 1.00 0.00 O ATOM 200 CB LEU A 13 13.098 -0.744 5.646 1.00 0.00 C ATOM 201 CG LEU A 13 12.700 0.392 4.670 1.00 0.00 C ATOM 202 CD1 LEU A 13 13.174 0.253 3.217 1.00 0.00 C ATOM 203 CD2 LEU A 13 11.197 0.671 4.693 1.00 0.00 C ATOM 0 H LEU A 13 13.443 -2.409 3.229 1.00 0.00 H new ATOM 0 HA LEU A 13 13.139 -2.837 6.105 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.530 -0.595 6.564 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.149 -0.602 5.896 1.00 0.00 H new ATOM 0 HG LEU A 13 13.253 1.242 5.070 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.831 1.111 2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.263 0.211 3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.766 -0.662 2.787 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.965 1.474 3.994 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.655 -0.230 4.404 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.897 0.967 5.698 1.00 0.00 H new ATOM 215 N LYS A 14 10.597 -2.726 5.810 1.00 0.00 N ATOM 216 CA LYS A 14 9.181 -3.053 5.618 1.00 0.00 C ATOM 217 C LYS A 14 8.302 -2.026 6.329 1.00 0.00 C ATOM 218 O LYS A 14 8.824 -1.165 7.049 1.00 0.00 O ATOM 219 CB LYS A 14 8.870 -4.494 6.054 1.00 0.00 C ATOM 220 CG LYS A 14 9.727 -5.525 5.300 1.00 0.00 C ATOM 221 CD LYS A 14 9.056 -6.901 5.280 1.00 0.00 C ATOM 222 CE LYS A 14 10.005 -7.923 4.649 1.00 0.00 C ATOM 223 NZ LYS A 14 9.333 -9.202 4.350 1.00 0.00 N ATOM 0 H LYS A 14 10.847 -2.623 6.793 1.00 0.00 H new ATOM 0 HA LYS A 14 8.953 -3.002 4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.043 -4.593 7.126 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.815 -4.705 5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.893 -5.185 4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.706 -5.603 5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.798 -7.206 6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.125 -6.855 4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.421 -7.510 3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.841 -8.104 5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.038 -9.899 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.857 -9.552 5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.630 -9.057 3.597 1.00 0.00 H new ATOM 237 N GLY A 15 7.002 -2.002 6.053 1.00 0.00 N ATOM 238 CA GLY A 15 6.052 -1.081 6.662 1.00 0.00 C ATOM 239 C GLY A 15 4.655 -1.685 6.644 1.00 0.00 C ATOM 240 O GLY A 15 4.374 -2.603 5.873 1.00 0.00 O ATOM 0 H GLY A 15 6.571 -2.639 5.383 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.350 -0.864 7.688 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.054 -0.134 6.122 1.00 0.00 H new ATOM 244 N GLU A 16 3.763 -1.163 7.480 1.00 0.00 N ATOM 245 CA GLU A 16 2.381 -1.607 7.609 1.00 0.00 C ATOM 246 C GLU A 16 1.569 -0.367 7.980 1.00 0.00 C ATOM 247 O GLU A 16 1.858 0.264 9.002 1.00 0.00 O ATOM 248 CB GLU A 16 2.302 -2.702 8.690 1.00 0.00 C ATOM 249 CG GLU A 16 0.897 -3.307 8.811 1.00 0.00 C ATOM 250 CD GLU A 16 0.766 -4.201 10.047 1.00 0.00 C ATOM 251 OE1 GLU A 16 0.688 -3.655 11.176 1.00 0.00 O ATOM 252 OE2 GLU A 16 0.652 -5.441 9.906 1.00 0.00 O ATOM 0 H GLU A 16 3.991 -0.392 8.108 1.00 0.00 H new ATOM 0 HA GLU A 16 1.988 -2.042 6.690 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.015 -3.492 8.455 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.597 -2.281 9.651 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.160 -2.506 8.862 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.674 -3.889 7.917 1.00 0.00 H new ATOM 259 N THR A 17 0.562 -0.018 7.182 1.00 0.00 N ATOM 260 CA THR A 17 -0.302 1.145 7.374 1.00 0.00 C ATOM 261 C THR A 17 -1.750 0.823 6.976 1.00 0.00 C ATOM 262 O THR A 17 -2.014 -0.197 6.327 1.00 0.00 O ATOM 263 CB THR A 17 0.262 2.317 6.546 1.00 0.00 C ATOM 264 OG1 THR A 17 0.700 1.898 5.262 1.00 0.00 O ATOM 265 CG2 THR A 17 1.426 3.015 7.252 1.00 0.00 C ATOM 0 H THR A 17 0.316 -0.558 6.352 1.00 0.00 H new ATOM 0 HA THR A 17 -0.318 1.424 8.428 1.00 0.00 H new ATOM 0 HB THR A 17 -0.564 3.020 6.435 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.603 2.240 5.097 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.790 3.833 6.631 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.087 3.410 8.210 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.232 2.300 7.419 1.00 0.00 H new ATOM 273 N THR A 18 -2.707 1.675 7.356 1.00 0.00 N ATOM 274 CA THR A 18 -4.114 1.473 7.022 1.00 0.00 C ATOM 275 C THR A 18 -4.821 2.818 6.870 1.00 0.00 C ATOM 276 O THR A 18 -4.610 3.724 7.674 1.00 0.00 O ATOM 277 CB THR A 18 -4.798 0.702 8.177 1.00 0.00 C ATOM 278 OG1 THR A 18 -4.338 1.125 9.452 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.621 -0.817 8.104 1.00 0.00 C ATOM 0 H THR A 18 -2.527 2.518 7.901 1.00 0.00 H new ATOM 0 HA THR A 18 -4.177 0.916 6.087 1.00 0.00 H new ATOM 0 HB THR A 18 -5.855 0.937 8.052 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.797 0.614 10.151 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.129 -1.283 8.948 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.048 -1.189 7.173 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.559 -1.062 8.139 1.00 0.00 H new ATOM 287 N THR A 19 -5.637 2.981 5.831 1.00 0.00 N ATOM 288 CA THR A 19 -6.444 4.162 5.540 1.00 0.00 C ATOM 289 C THR A 19 -7.703 3.658 4.828 1.00 0.00 C ATOM 290 O THR A 19 -7.590 2.726 4.021 1.00 0.00 O ATOM 291 CB THR A 19 -5.631 5.207 4.759 1.00 0.00 C ATOM 292 OG1 THR A 19 -4.612 5.697 5.614 1.00 0.00 O ATOM 293 CG2 THR A 19 -6.455 6.414 4.305 1.00 0.00 C ATOM 0 H THR A 19 -5.759 2.250 5.130 1.00 0.00 H new ATOM 0 HA THR A 19 -6.747 4.696 6.441 1.00 0.00 H new ATOM 0 HB THR A 19 -5.250 4.709 3.867 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.743 5.352 5.319 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.814 7.108 3.761 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.263 6.079 3.654 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.876 6.916 5.176 1.00 0.00 H new ATOM 301 N GLU A 20 -8.884 4.190 5.152 1.00 0.00 N ATOM 302 CA GLU A 20 -10.121 3.785 4.493 1.00 0.00 C ATOM 303 C GLU A 20 -10.382 4.761 3.349 1.00 0.00 C ATOM 304 O GLU A 20 -10.455 5.975 3.559 1.00 0.00 O ATOM 305 CB GLU A 20 -11.294 3.649 5.470 1.00 0.00 C ATOM 306 CG GLU A 20 -11.871 4.914 6.102 1.00 0.00 C ATOM 307 CD GLU A 20 -12.872 4.495 7.175 1.00 0.00 C ATOM 308 OE1 GLU A 20 -12.435 3.982 8.229 1.00 0.00 O ATOM 309 OE2 GLU A 20 -14.099 4.625 6.963 1.00 0.00 O ATOM 0 H GLU A 20 -9.006 4.904 5.870 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.014 2.781 4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.104 3.142 4.946 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.976 2.991 6.279 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.076 5.518 6.539 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.359 5.529 5.346 1.00 0.00 H new ATOM 316 N ALA A 21 -10.469 4.239 2.130 1.00 0.00 N ATOM 317 CA ALA A 21 -10.712 4.990 0.913 1.00 0.00 C ATOM 318 C ALA A 21 -11.933 4.411 0.200 1.00 0.00 C ATOM 319 O ALA A 21 -12.464 3.382 0.618 1.00 0.00 O ATOM 320 CB ALA A 21 -9.462 4.904 0.038 1.00 0.00 C ATOM 0 H ALA A 21 -10.367 3.238 1.961 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.917 6.038 1.133 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.624 5.463 -0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.613 5.327 0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.257 3.861 -0.202 1.00 0.00 H new ATOM 326 N VAL A 22 -12.411 5.078 -0.854 1.00 0.00 N ATOM 327 CA VAL A 22 -13.564 4.588 -1.607 1.00 0.00 C ATOM 328 C VAL A 22 -13.138 3.429 -2.507 1.00 0.00 C ATOM 329 O VAL A 22 -13.881 2.451 -2.616 1.00 0.00 O ATOM 330 CB VAL A 22 -14.252 5.735 -2.379 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.321 6.523 -3.316 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.487 5.246 -3.147 1.00 0.00 C ATOM 0 H VAL A 22 -12.019 5.953 -1.202 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.314 4.203 -0.916 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.565 6.434 -1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -13.888 7.308 -3.816 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.515 6.972 -2.735 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.899 5.849 -4.061 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.941 6.083 -3.676 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.190 4.481 -3.865 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.208 4.825 -2.446 1.00 0.00 H new ATOM 342 N ASP A 23 -11.944 3.491 -3.097 1.00 0.00 N ATOM 343 CA ASP A 23 -11.439 2.460 -3.993 1.00 0.00 C ATOM 344 C ASP A 23 -9.923 2.331 -3.849 1.00 0.00 C ATOM 345 O ASP A 23 -9.278 3.217 -3.273 1.00 0.00 O ATOM 346 CB ASP A 23 -11.820 2.840 -5.433 1.00 0.00 C ATOM 347 CG ASP A 23 -12.241 1.613 -6.230 1.00 0.00 C ATOM 348 OD1 ASP A 23 -11.505 0.601 -6.217 1.00 0.00 O ATOM 349 OD2 ASP A 23 -13.318 1.681 -6.862 1.00 0.00 O ATOM 0 H ASP A 23 -11.297 4.268 -2.963 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.879 1.495 -3.741 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.634 3.565 -5.418 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.973 3.322 -5.922 1.00 0.00 H new ATOM 354 N ALA A 24 -9.368 1.245 -4.386 1.00 0.00 N ATOM 355 CA ALA A 24 -7.949 0.922 -4.350 1.00 0.00 C ATOM 356 C ALA A 24 -7.098 2.044 -4.938 1.00 0.00 C ATOM 357 O ALA A 24 -6.107 2.421 -4.316 1.00 0.00 O ATOM 358 CB ALA A 24 -7.703 -0.384 -5.104 1.00 0.00 C ATOM 0 H ALA A 24 -9.919 0.541 -4.876 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.653 0.804 -3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.640 -0.625 -5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.270 -1.188 -4.634 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.023 -0.272 -6.140 1.00 0.00 H new ATOM 364 N ALA A 25 -7.509 2.626 -6.070 1.00 0.00 N ATOM 365 CA ALA A 25 -6.772 3.701 -6.721 1.00 0.00 C ATOM 366 C ALA A 25 -6.553 4.886 -5.778 1.00 0.00 C ATOM 367 O ALA A 25 -5.498 5.522 -5.844 1.00 0.00 O ATOM 368 CB ALA A 25 -7.503 4.148 -7.987 1.00 0.00 C ATOM 0 H ALA A 25 -8.365 2.360 -6.557 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.790 3.317 -6.995 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.944 4.952 -8.466 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.589 3.306 -8.674 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.499 4.505 -7.725 1.00 0.00 H new ATOM 374 N THR A 26 -7.533 5.220 -4.928 1.00 0.00 N ATOM 375 CA THR A 26 -7.369 6.322 -3.990 1.00 0.00 C ATOM 376 C THR A 26 -6.278 5.924 -2.998 1.00 0.00 C ATOM 377 O THR A 26 -5.368 6.714 -2.763 1.00 0.00 O ATOM 378 CB THR A 26 -8.690 6.638 -3.265 1.00 0.00 C ATOM 379 OG1 THR A 26 -9.649 7.119 -4.181 1.00 0.00 O ATOM 380 CG2 THR A 26 -8.532 7.676 -2.145 1.00 0.00 C ATOM 0 H THR A 26 -8.434 4.746 -4.875 1.00 0.00 H new ATOM 0 HA THR A 26 -7.083 7.229 -4.522 1.00 0.00 H new ATOM 0 HB THR A 26 -9.015 5.700 -2.814 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.484 7.314 -3.708 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.499 7.854 -1.675 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.829 7.303 -1.400 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.156 8.609 -2.564 1.00 0.00 H new ATOM 388 N ALA A 27 -6.363 4.721 -2.418 1.00 0.00 N ATOM 389 CA ALA A 27 -5.385 4.239 -1.456 1.00 0.00 C ATOM 390 C ALA A 27 -3.982 4.229 -2.068 1.00 0.00 C ATOM 391 O ALA A 27 -3.049 4.714 -1.439 1.00 0.00 O ATOM 392 CB ALA A 27 -5.790 2.858 -0.937 1.00 0.00 C ATOM 0 H ALA A 27 -7.116 4.059 -2.608 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.361 4.920 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.050 2.508 -0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.764 2.923 -0.453 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.845 2.158 -1.771 1.00 0.00 H new ATOM 398 N GLU A 28 -3.836 3.706 -3.288 1.00 0.00 N ATOM 399 CA GLU A 28 -2.581 3.620 -4.029 1.00 0.00 C ATOM 400 C GLU A 28 -2.000 5.020 -4.222 1.00 0.00 C ATOM 401 O GLU A 28 -0.863 5.293 -3.840 1.00 0.00 O ATOM 402 CB GLU A 28 -2.887 2.941 -5.379 1.00 0.00 C ATOM 403 CG GLU A 28 -1.689 2.780 -6.328 1.00 0.00 C ATOM 404 CD GLU A 28 -2.148 2.487 -7.760 1.00 0.00 C ATOM 405 OE1 GLU A 28 -2.322 1.301 -8.116 1.00 0.00 O ATOM 406 OE2 GLU A 28 -2.327 3.463 -8.534 1.00 0.00 O ATOM 0 H GLU A 28 -4.623 3.315 -3.805 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.838 3.034 -3.487 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.307 1.955 -5.182 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.657 3.519 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.088 3.689 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.050 1.970 -5.976 1.00 0.00 H new ATOM 413 N LYS A 29 -2.789 5.938 -4.789 1.00 0.00 N ATOM 414 CA LYS A 29 -2.339 7.301 -5.032 1.00 0.00 C ATOM 415 C LYS A 29 -1.990 8.010 -3.726 1.00 0.00 C ATOM 416 O LYS A 29 -1.066 8.823 -3.723 1.00 0.00 O ATOM 417 CB LYS A 29 -3.393 8.039 -5.871 1.00 0.00 C ATOM 418 CG LYS A 29 -2.832 9.343 -6.457 1.00 0.00 C ATOM 419 CD LYS A 29 -3.704 9.917 -7.577 1.00 0.00 C ATOM 420 CE LYS A 29 -5.053 10.407 -7.039 1.00 0.00 C ATOM 421 NZ LYS A 29 -5.978 10.788 -8.120 1.00 0.00 N ATOM 0 H LYS A 29 -3.747 5.755 -5.088 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.413 7.291 -5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -3.734 7.392 -6.680 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.262 8.261 -5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.738 10.082 -5.661 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.829 9.160 -6.842 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.182 10.743 -8.060 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.869 9.155 -8.339 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.507 9.623 -6.434 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.892 11.262 -6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.877 11.113 -7.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.557 11.555 -8.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.154 9.966 -8.732 1.00 0.00 H new ATOM 435 N VAL A 30 -2.708 7.761 -2.634 1.00 0.00 N ATOM 436 CA VAL A 30 -2.433 8.378 -1.345 1.00 0.00 C ATOM 437 C VAL A 30 -1.159 7.807 -0.711 1.00 0.00 C ATOM 438 O VAL A 30 -0.208 8.549 -0.468 1.00 0.00 O ATOM 439 CB VAL A 30 -3.683 8.237 -0.447 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.399 8.476 1.041 1.00 0.00 C ATOM 441 CG2 VAL A 30 -4.761 9.232 -0.909 1.00 0.00 C ATOM 0 H VAL A 30 -3.502 7.121 -2.621 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.233 9.442 -1.475 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.021 7.206 -0.550 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.321 8.361 1.611 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.663 7.753 1.392 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.011 9.485 1.180 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.643 9.133 -0.276 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.374 10.248 -0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.032 9.021 -1.944 1.00 0.00 H new ATOM 451 N PHE A 31 -1.080 6.490 -0.505 1.00 0.00 N ATOM 452 CA PHE A 31 0.067 5.858 0.137 1.00 0.00 C ATOM 453 C PHE A 31 1.384 5.926 -0.622 1.00 0.00 C ATOM 454 O PHE A 31 2.420 5.700 0.007 1.00 0.00 O ATOM 455 CB PHE A 31 -0.265 4.421 0.553 1.00 0.00 C ATOM 456 CG PHE A 31 -0.967 4.330 1.896 1.00 0.00 C ATOM 457 CD1 PHE A 31 -0.319 4.815 3.048 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.228 3.718 2.016 1.00 0.00 C ATOM 459 CE1 PHE A 31 -0.917 4.694 4.310 1.00 0.00 C ATOM 460 CE2 PHE A 31 -2.808 3.558 3.287 1.00 0.00 C ATOM 461 CZ PHE A 31 -2.154 4.044 4.432 1.00 0.00 C ATOM 0 H PHE A 31 -1.812 5.835 -0.780 1.00 0.00 H new ATOM 0 HA PHE A 31 0.249 6.468 1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -0.896 3.966 -0.210 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.656 3.840 0.593 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.649 5.285 2.958 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.749 3.372 1.135 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -0.428 5.099 5.184 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.761 3.059 3.384 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.604 3.917 5.406 1.00 0.00 H new ATOM 471 N LYS A 32 1.404 6.268 -1.914 1.00 0.00 N ATOM 472 CA LYS A 32 2.670 6.357 -2.649 1.00 0.00 C ATOM 473 C LYS A 32 3.621 7.345 -1.968 1.00 0.00 C ATOM 474 O LYS A 32 4.831 7.140 -1.976 1.00 0.00 O ATOM 475 CB LYS A 32 2.398 6.683 -4.117 1.00 0.00 C ATOM 476 CG LYS A 32 3.591 6.295 -4.996 1.00 0.00 C ATOM 477 CD LYS A 32 3.143 6.288 -6.456 1.00 0.00 C ATOM 478 CE LYS A 32 4.221 5.673 -7.342 1.00 0.00 C ATOM 479 NZ LYS A 32 3.684 5.430 -8.689 1.00 0.00 N ATOM 0 H LYS A 32 0.573 6.484 -2.465 1.00 0.00 H new ATOM 0 HA LYS A 32 3.178 5.393 -2.631 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.507 6.152 -4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.194 7.748 -4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.409 7.001 -4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.966 5.312 -4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.216 5.723 -6.556 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.932 7.306 -6.783 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.081 6.340 -7.399 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.572 4.737 -6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.424 5.011 -9.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.877 4.777 -8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.371 6.330 -9.105 1.00 0.00 H new ATOM 493 N GLN A 33 3.065 8.375 -1.325 1.00 0.00 N ATOM 494 CA GLN A 33 3.794 9.392 -0.590 1.00 0.00 C ATOM 495 C GLN A 33 4.566 8.699 0.526 1.00 0.00 C ATOM 496 O GLN A 33 5.778 8.862 0.606 1.00 0.00 O ATOM 497 CB GLN A 33 2.802 10.432 -0.030 1.00 0.00 C ATOM 498 CG GLN A 33 2.792 11.706 -0.879 1.00 0.00 C ATOM 499 CD GLN A 33 1.448 12.420 -0.819 1.00 0.00 C ATOM 500 OE1 GLN A 33 0.427 11.868 -1.226 1.00 0.00 O ATOM 501 NE2 GLN A 33 1.411 13.653 -0.351 1.00 0.00 N ATOM 0 H GLN A 33 2.056 8.522 -1.306 1.00 0.00 H new ATOM 0 HA GLN A 33 4.495 9.920 -1.236 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.800 10.004 -0.002 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.072 10.679 0.997 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.576 12.379 -0.532 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.023 11.454 -1.914 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.266 14.098 -0.017 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.527 14.162 -0.323 1.00 0.00 H new ATOM 510 N TYR A 34 3.883 7.954 1.397 1.00 0.00 N ATOM 511 CA TYR A 34 4.497 7.232 2.507 1.00 0.00 C ATOM 512 C TYR A 34 5.542 6.236 1.994 1.00 0.00 C ATOM 513 O TYR A 34 6.646 6.195 2.536 1.00 0.00 O ATOM 514 CB TYR A 34 3.393 6.538 3.323 1.00 0.00 C ATOM 515 CG TYR A 34 3.838 5.404 4.234 1.00 0.00 C ATOM 516 CD1 TYR A 34 4.708 5.638 5.319 1.00 0.00 C ATOM 517 CD2 TYR A 34 3.357 4.102 3.999 1.00 0.00 C ATOM 518 CE1 TYR A 34 5.104 4.575 6.156 1.00 0.00 C ATOM 519 CE2 TYR A 34 3.747 3.042 4.832 1.00 0.00 C ATOM 520 CZ TYR A 34 4.628 3.265 5.908 1.00 0.00 C ATOM 521 OH TYR A 34 4.998 2.205 6.678 1.00 0.00 O ATOM 0 H TYR A 34 2.871 7.835 1.348 1.00 0.00 H new ATOM 0 HA TYR A 34 5.023 7.931 3.158 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.894 7.291 3.933 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.649 6.147 2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.073 6.637 5.510 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.685 3.918 3.174 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.770 4.760 6.986 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.369 2.048 4.647 1.00 0.00 H new ATOM 0 HH TYR A 34 4.396 1.451 6.507 1.00 0.00 H new ATOM 531 N ALA A 35 5.219 5.477 0.939 1.00 0.00 N ATOM 532 CA ALA A 35 6.118 4.483 0.370 1.00 0.00 C ATOM 533 C ALA A 35 7.428 5.089 -0.121 1.00 0.00 C ATOM 534 O ALA A 35 8.487 4.683 0.363 1.00 0.00 O ATOM 535 CB ALA A 35 5.403 3.718 -0.747 1.00 0.00 C ATOM 0 H ALA A 35 4.321 5.541 0.459 1.00 0.00 H new ATOM 0 HA ALA A 35 6.388 3.786 1.163 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.079 2.975 -1.170 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.524 3.218 -0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.096 4.415 -1.527 1.00 0.00 H new ATOM 541 N ASN A 36 7.390 6.094 -1.005 1.00 0.00 N ATOM 542 CA ASN A 36 8.648 6.667 -1.477 1.00 0.00 C ATOM 543 C ASN A 36 9.324 7.465 -0.368 1.00 0.00 C ATOM 544 O ASN A 36 10.553 7.504 -0.298 1.00 0.00 O ATOM 545 CB ASN A 36 8.494 7.542 -2.728 1.00 0.00 C ATOM 546 CG ASN A 36 9.878 7.840 -3.318 1.00 0.00 C ATOM 547 OD1 ASN A 36 10.811 7.050 -3.211 1.00 0.00 O ATOM 548 ND2 ASN A 36 10.068 8.981 -3.951 1.00 0.00 N ATOM 0 H ASN A 36 6.542 6.509 -1.391 1.00 0.00 H new ATOM 0 HA ASN A 36 9.273 5.821 -1.761 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.874 7.033 -3.466 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.987 8.473 -2.473 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.983 9.199 -4.345 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.300 9.645 -4.046 1.00 0.00 H new ATOM 555 N ASP A 37 8.546 8.088 0.522 1.00 0.00 N ATOM 556 CA ASP A 37 9.101 8.867 1.622 1.00 0.00 C ATOM 557 C ASP A 37 9.911 7.985 2.563 1.00 0.00 C ATOM 558 O ASP A 37 10.901 8.461 3.124 1.00 0.00 O ATOM 559 CB ASP A 37 8.026 9.630 2.392 1.00 0.00 C ATOM 560 CG ASP A 37 8.597 10.452 3.546 1.00 0.00 C ATOM 561 OD1 ASP A 37 9.298 11.450 3.272 1.00 0.00 O ATOM 562 OD2 ASP A 37 8.292 10.146 4.725 1.00 0.00 O ATOM 0 H ASP A 37 7.527 8.065 0.498 1.00 0.00 H new ATOM 0 HA ASP A 37 9.768 9.607 1.179 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.496 10.292 1.707 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.294 8.923 2.783 1.00 0.00 H new ATOM 567 N ASN A 38 9.521 6.711 2.707 1.00 0.00 N ATOM 568 CA ASN A 38 10.205 5.748 3.561 1.00 0.00 C ATOM 569 C ASN A 38 11.256 4.926 2.800 1.00 0.00 C ATOM 570 O ASN A 38 11.902 4.071 3.407 1.00 0.00 O ATOM 571 CB ASN A 38 9.215 4.845 4.325 1.00 0.00 C ATOM 572 CG ASN A 38 9.798 4.380 5.661 1.00 0.00 C ATOM 573 OD1 ASN A 38 10.758 4.948 6.183 1.00 0.00 O ATOM 574 ND2 ASN A 38 9.248 3.349 6.278 1.00 0.00 N ATOM 0 H ASN A 38 8.711 6.322 2.225 1.00 0.00 H new ATOM 0 HA ASN A 38 10.747 6.332 4.305 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.287 5.388 4.501 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.966 3.978 3.714 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.619 3.034 7.174 1.00 0.00 H new ATOM 0 HD22 ASN A 38 8.452 2.868 5.858 1.00 0.00 H new ATOM 581 N GLY A 39 11.438 5.149 1.491 1.00 0.00 N ATOM 582 CA GLY A 39 12.432 4.440 0.691 1.00 0.00 C ATOM 583 C GLY A 39 11.971 3.119 0.074 1.00 0.00 C ATOM 584 O GLY A 39 12.796 2.209 -0.032 1.00 0.00 O ATOM 0 H GLY A 39 10.895 5.830 0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.761 5.099 -0.112 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.302 4.242 1.318 1.00 0.00 H new ATOM 588 N VAL A 40 10.696 2.966 -0.303 1.00 0.00 N ATOM 589 CA VAL A 40 10.163 1.741 -0.908 1.00 0.00 C ATOM 590 C VAL A 40 9.590 2.064 -2.294 1.00 0.00 C ATOM 591 O VAL A 40 8.845 3.039 -2.460 1.00 0.00 O ATOM 592 CB VAL A 40 9.139 1.077 0.040 1.00 0.00 C ATOM 593 CG1 VAL A 40 8.605 -0.247 -0.532 1.00 0.00 C ATOM 594 CG2 VAL A 40 9.769 0.793 1.416 1.00 0.00 C ATOM 0 H VAL A 40 9.996 3.700 -0.195 1.00 0.00 H new ATOM 0 HA VAL A 40 10.960 1.011 -1.053 1.00 0.00 H new ATOM 0 HB VAL A 40 8.312 1.780 0.145 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.888 -0.682 0.165 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.115 -0.059 -1.487 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.433 -0.940 -0.680 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.029 0.326 2.066 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.620 0.123 1.295 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.104 1.729 1.863 1.00 0.00 H new ATOM 604 N ASP A 41 9.931 1.254 -3.300 1.00 0.00 N ATOM 605 CA ASP A 41 9.472 1.414 -4.679 1.00 0.00 C ATOM 606 C ASP A 41 9.345 0.043 -5.344 1.00 0.00 C ATOM 607 O ASP A 41 10.345 -0.528 -5.783 1.00 0.00 O ATOM 608 CB ASP A 41 10.458 2.306 -5.445 1.00 0.00 C ATOM 609 CG ASP A 41 9.856 2.772 -6.766 1.00 0.00 C ATOM 610 OD1 ASP A 41 8.718 3.291 -6.713 1.00 0.00 O ATOM 611 OD2 ASP A 41 10.582 2.808 -7.783 1.00 0.00 O ATOM 0 H ASP A 41 10.548 0.451 -3.174 1.00 0.00 H new ATOM 0 HA ASP A 41 8.492 1.891 -4.689 1.00 0.00 H new ATOM 0 HB2 ASP A 41 10.722 3.171 -4.836 1.00 0.00 H new ATOM 0 HB3 ASP A 41 11.380 1.757 -5.635 1.00 0.00 H new ATOM 616 N GLY A 42 8.130 -0.506 -5.400 1.00 0.00 N ATOM 617 CA GLY A 42 7.865 -1.816 -5.980 1.00 0.00 C ATOM 618 C GLY A 42 6.481 -1.898 -6.612 1.00 0.00 C ATOM 619 O GLY A 42 5.787 -0.889 -6.719 1.00 0.00 O ATOM 0 H GLY A 42 7.295 -0.045 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.620 -2.037 -6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.955 -2.579 -5.206 1.00 0.00 H new ATOM 623 N GLU A 43 6.089 -3.100 -7.035 1.00 0.00 N ATOM 624 CA GLU A 43 4.809 -3.367 -7.684 1.00 0.00 C ATOM 625 C GLU A 43 3.650 -3.224 -6.696 1.00 0.00 C ATOM 626 O GLU A 43 3.661 -3.858 -5.636 1.00 0.00 O ATOM 627 CB GLU A 43 4.841 -4.775 -8.307 1.00 0.00 C ATOM 628 CG GLU A 43 3.795 -4.964 -9.412 1.00 0.00 C ATOM 629 CD GLU A 43 4.064 -4.020 -10.583 1.00 0.00 C ATOM 630 OE1 GLU A 43 5.094 -4.195 -11.291 1.00 0.00 O ATOM 631 OE2 GLU A 43 3.290 -3.051 -10.752 1.00 0.00 O ATOM 0 H GLU A 43 6.668 -3.934 -6.933 1.00 0.00 H new ATOM 0 HA GLU A 43 4.648 -2.633 -8.473 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.833 -4.962 -8.717 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.674 -5.516 -7.525 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.811 -5.997 -9.761 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.799 -4.778 -9.011 1.00 0.00 H new ATOM 638 N TRP A 44 2.670 -2.385 -7.044 1.00 0.00 N ATOM 639 CA TRP A 44 1.480 -2.088 -6.258 1.00 0.00 C ATOM 640 C TRP A 44 0.389 -3.100 -6.612 1.00 0.00 C ATOM 641 O TRP A 44 -0.325 -2.912 -7.600 1.00 0.00 O ATOM 642 CB TRP A 44 1.041 -0.637 -6.557 1.00 0.00 C ATOM 643 CG TRP A 44 1.929 0.410 -5.956 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.175 0.689 -6.393 1.00 0.00 C ATOM 645 CD2 TRP A 44 1.731 1.250 -4.771 1.00 0.00 C ATOM 646 NE1 TRP A 44 3.766 1.616 -5.567 1.00 0.00 N ATOM 647 CE2 TRP A 44 2.943 1.960 -4.522 1.00 0.00 C ATOM 648 CE3 TRP A 44 0.676 1.460 -3.854 1.00 0.00 C ATOM 649 CZ2 TRP A 44 3.121 2.773 -3.397 1.00 0.00 C ATOM 650 CZ3 TRP A 44 0.838 2.280 -2.721 1.00 0.00 C ATOM 651 CH2 TRP A 44 2.067 2.915 -2.479 1.00 0.00 C ATOM 0 H TRP A 44 2.691 -1.872 -7.925 1.00 0.00 H new ATOM 0 HA TRP A 44 1.680 -2.170 -5.190 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.009 -0.494 -7.637 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.026 -0.493 -6.187 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.639 0.249 -7.263 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.700 2.001 -5.712 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.276 0.980 -4.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.058 3.285 -3.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.015 2.421 -2.036 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.202 3.511 -1.589 1.00 0.00 H new ATOM 662 N THR A 45 0.196 -4.129 -5.784 1.00 0.00 N ATOM 663 CA THR A 45 -0.799 -5.174 -6.025 1.00 0.00 C ATOM 664 C THR A 45 -1.805 -5.217 -4.874 1.00 0.00 C ATOM 665 O THR A 45 -1.437 -5.378 -3.707 1.00 0.00 O ATOM 666 CB THR A 45 -0.063 -6.498 -6.294 1.00 0.00 C ATOM 667 OG1 THR A 45 0.886 -6.297 -7.326 1.00 0.00 O ATOM 668 CG2 THR A 45 -1.003 -7.612 -6.761 1.00 0.00 C ATOM 0 H THR A 45 0.728 -4.261 -4.924 1.00 0.00 H new ATOM 0 HA THR A 45 -1.397 -4.966 -6.912 1.00 0.00 H new ATOM 0 HB THR A 45 0.399 -6.799 -5.354 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.361 -7.136 -7.502 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.430 -8.522 -6.936 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.755 -7.798 -5.995 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.494 -7.310 -7.686 1.00 0.00 H new ATOM 676 N TYR A 46 -3.089 -5.058 -5.199 1.00 0.00 N ATOM 677 CA TYR A 46 -4.226 -5.044 -4.284 1.00 0.00 C ATOM 678 C TYR A 46 -4.948 -6.396 -4.245 1.00 0.00 C ATOM 679 O TYR A 46 -4.974 -7.122 -5.238 1.00 0.00 O ATOM 680 CB TYR A 46 -5.209 -3.934 -4.714 1.00 0.00 C ATOM 681 CG TYR A 46 -6.045 -4.269 -5.938 1.00 0.00 C ATOM 682 CD1 TYR A 46 -7.245 -4.992 -5.787 1.00 0.00 C ATOM 683 CD2 TYR A 46 -5.584 -3.940 -7.228 1.00 0.00 C ATOM 684 CE1 TYR A 46 -7.936 -5.462 -6.915 1.00 0.00 C ATOM 685 CE2 TYR A 46 -6.277 -4.400 -8.362 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.438 -5.191 -8.208 1.00 0.00 C ATOM 687 OH TYR A 46 -8.105 -5.641 -9.303 1.00 0.00 O ATOM 0 H TYR A 46 -3.378 -4.928 -6.169 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.851 -4.847 -3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -5.878 -3.717 -3.881 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.644 -3.024 -4.914 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -7.635 -5.186 -4.799 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.698 -3.334 -7.346 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.847 -6.030 -6.794 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.922 -4.149 -9.351 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.627 -5.366 -10.113 1.00 0.00 H new ATOM 697 N ASP A 47 -5.542 -6.740 -3.107 1.00 0.00 N ATOM 698 CA ASP A 47 -6.313 -7.958 -2.892 1.00 0.00 C ATOM 699 C ASP A 47 -7.539 -7.519 -2.099 1.00 0.00 C ATOM 700 O ASP A 47 -7.502 -7.385 -0.875 1.00 0.00 O ATOM 701 CB ASP A 47 -5.513 -9.047 -2.176 1.00 0.00 C ATOM 702 CG ASP A 47 -6.316 -10.341 -2.007 1.00 0.00 C ATOM 703 OD1 ASP A 47 -7.569 -10.350 -2.042 1.00 0.00 O ATOM 704 OD2 ASP A 47 -5.682 -11.392 -1.766 1.00 0.00 O ATOM 0 H ASP A 47 -5.497 -6.152 -2.275 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.592 -8.421 -3.838 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.604 -9.257 -2.739 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.204 -8.683 -1.196 1.00 0.00 H new ATOM 709 N ASP A 48 -8.614 -7.196 -2.812 1.00 0.00 N ATOM 710 CA ASP A 48 -9.889 -6.741 -2.257 1.00 0.00 C ATOM 711 C ASP A 48 -10.612 -7.815 -1.433 1.00 0.00 C ATOM 712 O ASP A 48 -11.499 -7.474 -0.642 1.00 0.00 O ATOM 713 CB ASP A 48 -10.800 -6.267 -3.396 1.00 0.00 C ATOM 714 CG ASP A 48 -11.319 -7.443 -4.218 1.00 0.00 C ATOM 715 OD1 ASP A 48 -10.490 -8.160 -4.820 1.00 0.00 O ATOM 716 OD2 ASP A 48 -12.547 -7.667 -4.241 1.00 0.00 O ATOM 0 H ASP A 48 -8.623 -7.245 -3.831 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.663 -5.922 -1.574 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.641 -5.710 -2.984 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.251 -5.583 -4.043 1.00 0.00 H new ATOM 721 N ALA A 49 -10.283 -9.100 -1.611 1.00 0.00 N ATOM 722 CA ALA A 49 -10.896 -10.194 -0.863 1.00 0.00 C ATOM 723 C ALA A 49 -10.219 -10.276 0.504 1.00 0.00 C ATOM 724 O ALA A 49 -10.888 -10.251 1.542 1.00 0.00 O ATOM 725 CB ALA A 49 -10.774 -11.522 -1.620 1.00 0.00 C ATOM 0 H ALA A 49 -9.580 -9.407 -2.283 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.961 -10.001 -0.737 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -11.240 -12.317 -1.038 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -11.274 -11.438 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.721 -11.756 -1.777 1.00 0.00 H new ATOM 731 N THR A 50 -8.885 -10.313 0.497 1.00 0.00 N ATOM 732 CA THR A 50 -8.049 -10.404 1.687 1.00 0.00 C ATOM 733 C THR A 50 -7.926 -9.041 2.384 1.00 0.00 C ATOM 734 O THR A 50 -7.637 -8.990 3.585 1.00 0.00 O ATOM 735 CB THR A 50 -6.672 -10.933 1.247 1.00 0.00 C ATOM 736 OG1 THR A 50 -6.835 -12.114 0.479 1.00 0.00 O ATOM 737 CG2 THR A 50 -5.743 -11.297 2.400 1.00 0.00 C ATOM 0 H THR A 50 -8.343 -10.279 -0.367 1.00 0.00 H new ATOM 0 HA THR A 50 -8.498 -11.082 2.413 1.00 0.00 H new ATOM 0 HB THR A 50 -6.222 -10.115 0.684 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.169 -12.131 -0.240 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.795 -11.661 2.003 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.564 -10.415 3.015 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.205 -12.076 3.007 1.00 0.00 H new ATOM 745 N LYS A 51 -8.312 -7.959 1.702 1.00 0.00 N ATOM 746 CA LYS A 51 -8.272 -6.564 2.136 1.00 0.00 C ATOM 747 C LYS A 51 -6.838 -6.122 2.421 1.00 0.00 C ATOM 748 O LYS A 51 -6.599 -5.331 3.334 1.00 0.00 O ATOM 749 CB LYS A 51 -9.251 -6.264 3.278 1.00 0.00 C ATOM 750 CG LYS A 51 -10.640 -6.856 3.023 1.00 0.00 C ATOM 751 CD LYS A 51 -11.631 -6.328 4.054 1.00 0.00 C ATOM 752 CE LYS A 51 -12.980 -6.988 3.799 1.00 0.00 C ATOM 753 NZ LYS A 51 -14.072 -6.282 4.484 1.00 0.00 N ATOM 0 H LYS A 51 -8.690 -8.045 0.758 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.629 -5.951 1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.853 -6.665 4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -9.336 -5.185 3.406 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.975 -6.597 2.019 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.595 -7.944 3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.284 -6.550 5.063 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.718 -5.244 3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.177 -7.009 2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.948 -8.023 4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.973 -6.761 4.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.897 -6.283 5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -14.119 -5.301 4.142 1.00 0.00 H new ATOM 767 N THR A 52 -5.877 -6.658 1.679 1.00 0.00 N ATOM 768 CA THR A 52 -4.464 -6.348 1.797 1.00 0.00 C ATOM 769 C THR A 52 -4.023 -5.733 0.470 1.00 0.00 C ATOM 770 O THR A 52 -4.650 -5.934 -0.572 1.00 0.00 O ATOM 771 CB THR A 52 -3.659 -7.592 2.233 1.00 0.00 C ATOM 772 OG1 THR A 52 -3.938 -8.722 1.428 1.00 0.00 O ATOM 773 CG2 THR A 52 -3.969 -7.979 3.685 1.00 0.00 C ATOM 0 H THR A 52 -6.071 -7.346 0.952 1.00 0.00 H new ATOM 0 HA THR A 52 -4.271 -5.620 2.585 1.00 0.00 H new ATOM 0 HB THR A 52 -2.611 -7.313 2.125 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.406 -9.484 1.738 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.386 -8.858 3.960 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.710 -7.151 4.345 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.031 -8.203 3.783 1.00 0.00 H new ATOM 781 N PHE A 53 -2.979 -4.924 0.510 1.00 0.00 N ATOM 782 CA PHE A 53 -2.398 -4.249 -0.625 1.00 0.00 C ATOM 783 C PHE A 53 -0.915 -4.272 -0.285 1.00 0.00 C ATOM 784 O PHE A 53 -0.532 -3.797 0.784 1.00 0.00 O ATOM 785 CB PHE A 53 -3.019 -2.848 -0.736 1.00 0.00 C ATOM 786 CG PHE A 53 -2.793 -2.121 -2.048 1.00 0.00 C ATOM 787 CD1 PHE A 53 -1.508 -2.038 -2.612 1.00 0.00 C ATOM 788 CD2 PHE A 53 -3.875 -1.500 -2.706 1.00 0.00 C ATOM 789 CE1 PHE A 53 -1.320 -1.407 -3.845 1.00 0.00 C ATOM 790 CE2 PHE A 53 -3.674 -0.833 -3.929 1.00 0.00 C ATOM 791 CZ PHE A 53 -2.400 -0.810 -4.516 1.00 0.00 C ATOM 0 H PHE A 53 -2.493 -4.713 1.382 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.573 -4.696 -1.603 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -4.093 -2.935 -0.572 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.622 -2.232 0.071 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.663 -2.463 -2.091 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.862 -1.536 -2.269 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.335 -1.378 -4.286 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.501 -0.338 -4.416 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.251 -0.337 -5.476 1.00 0.00 H new ATOM 801 N THR A 54 -0.081 -4.838 -1.151 1.00 0.00 N ATOM 802 CA THR A 54 1.344 -4.933 -0.885 1.00 0.00 C ATOM 803 C THR A 54 2.163 -4.264 -1.980 1.00 0.00 C ATOM 804 O THR A 54 1.887 -4.454 -3.169 1.00 0.00 O ATOM 805 CB THR A 54 1.763 -6.410 -0.727 1.00 0.00 C ATOM 806 OG1 THR A 54 0.731 -7.253 -0.226 1.00 0.00 O ATOM 807 CG2 THR A 54 2.958 -6.499 0.227 1.00 0.00 C ATOM 0 H THR A 54 -0.371 -5.238 -2.044 1.00 0.00 H new ATOM 0 HA THR A 54 1.544 -4.406 0.048 1.00 0.00 H new ATOM 0 HB THR A 54 2.011 -6.762 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.065 -8.171 -0.153 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.256 -7.541 0.341 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.791 -5.925 -0.179 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.678 -6.094 1.199 1.00 0.00 H new ATOM 815 N VAL A 55 3.167 -3.495 -1.564 1.00 0.00 N ATOM 816 CA VAL A 55 4.115 -2.797 -2.414 1.00 0.00 C ATOM 817 C VAL A 55 5.378 -3.622 -2.174 1.00 0.00 C ATOM 818 O VAL A 55 6.053 -3.420 -1.163 1.00 0.00 O ATOM 819 CB VAL A 55 4.241 -1.313 -2.013 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.141 -0.564 -3.006 1.00 0.00 C ATOM 821 CG2 VAL A 55 2.865 -0.638 -1.952 1.00 0.00 C ATOM 0 H VAL A 55 3.346 -3.337 -0.572 1.00 0.00 H new ATOM 0 HA VAL A 55 3.846 -2.735 -3.469 1.00 0.00 H new ATOM 0 HB VAL A 55 4.690 -1.274 -1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.219 0.482 -2.709 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.133 -1.016 -3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.710 -0.626 -4.005 1.00 0.00 H new ATOM 0 HG21 VAL A 55 2.985 0.407 -1.667 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.388 -0.695 -2.930 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.243 -1.146 -1.215 1.00 0.00 H new ATOM 831 N THR A 56 5.654 -4.584 -3.053 1.00 0.00 N ATOM 832 CA THR A 56 6.800 -5.481 -2.935 1.00 0.00 C ATOM 833 C THR A 56 7.862 -5.073 -3.945 1.00 0.00 C ATOM 834 O THR A 56 7.578 -4.983 -5.143 1.00 0.00 O ATOM 835 CB THR A 56 6.327 -6.937 -3.081 1.00 0.00 C ATOM 836 OG1 THR A 56 5.140 -7.143 -2.332 1.00 0.00 O ATOM 837 CG2 THR A 56 7.366 -7.937 -2.584 1.00 0.00 C ATOM 0 H THR A 56 5.080 -4.764 -3.877 1.00 0.00 H new ATOM 0 HA THR A 56 7.262 -5.406 -1.951 1.00 0.00 H new ATOM 0 HB THR A 56 6.157 -7.101 -4.145 1.00 0.00 H new ATOM 0 HG1 THR A 56 4.846 -8.073 -2.433 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.984 -8.950 -2.709 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.285 -7.822 -3.158 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.572 -7.754 -1.529 1.00 0.00 H new ATOM 845 N GLU A 57 9.073 -4.817 -3.459 1.00 0.00 N ATOM 846 CA GLU A 57 10.234 -4.385 -4.218 1.00 0.00 C ATOM 847 C GLU A 57 11.332 -5.434 -4.163 1.00 0.00 C ATOM 848 O GLU A 57 11.555 -6.025 -3.086 1.00 0.00 O ATOM 849 CB GLU A 57 10.684 -3.055 -3.601 1.00 0.00 C ATOM 850 CG GLU A 57 12.020 -2.557 -4.152 1.00 0.00 C ATOM 851 CD GLU A 57 12.394 -1.148 -3.679 1.00 0.00 C ATOM 852 OE1 GLU A 57 11.971 -0.705 -2.582 1.00 0.00 O ATOM 853 OE2 GLU A 57 13.274 -0.547 -4.335 1.00 0.00 O ATOM 0 H GLU A 57 9.278 -4.912 -2.464 1.00 0.00 H new ATOM 0 HA GLU A 57 9.996 -4.253 -5.273 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.919 -2.300 -3.783 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.765 -3.172 -2.520 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.807 -3.251 -3.856 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.980 -2.567 -5.241 1.00 0.00 H new