USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=15 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= 1.43 K(o=3,f=-2.6) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -152:sc= 0.997 (180deg=0) USER MOD Set 1.3: A 56 THR OG1 : rot 180:sc= 0.602 USER MOD Set 2.1: A 17 THR OG1 : rot -129:sc= 1.11 USER MOD Set 2.2: A 34 TYR OH : rot 180:sc=-0.00511 USER MOD Single : A 3 THR OG1 : rot 31:sc= 0.04 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 45:sc= 0.00245 USER MOD Single : A 19 THR OG1 : rot 104:sc= 0.336 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=-0.033) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= -0.307 K(o=-0.31,f=-1.5!) 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 116:sc= 0.82 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.177 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 3 -10.933 -0.646 4.447 1.00 0.00 N ATOM 26 CA THR A 3 -9.601 -0.272 4.900 1.00 0.00 C ATOM 27 C THR A 3 -8.614 -1.153 4.148 1.00 0.00 C ATOM 28 O THR A 3 -8.657 -2.378 4.292 1.00 0.00 O ATOM 29 CB THR A 3 -9.484 -0.445 6.422 1.00 0.00 C ATOM 30 OG1 THR A 3 -10.362 0.448 7.071 1.00 0.00 O ATOM 31 CG2 THR A 3 -8.073 -0.161 6.945 1.00 0.00 C ATOM 0 HA THR A 3 -9.390 0.778 4.695 1.00 0.00 H new ATOM 0 HB THR A 3 -9.733 -1.485 6.633 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.149 0.600 6.507 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.051 -0.299 8.026 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.367 -0.847 6.477 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.796 0.865 6.705 1.00 0.00 H new ATOM 39 N TYR A 4 -7.735 -0.534 3.359 1.00 0.00 N ATOM 40 CA TYR A 4 -6.723 -1.241 2.597 1.00 0.00 C ATOM 41 C TYR A 4 -5.489 -1.217 3.482 1.00 0.00 C ATOM 42 O TYR A 4 -4.977 -0.143 3.823 1.00 0.00 O ATOM 43 CB TYR A 4 -6.393 -0.532 1.274 1.00 0.00 C ATOM 44 CG TYR A 4 -7.402 -0.717 0.161 1.00 0.00 C ATOM 45 CD1 TYR A 4 -7.490 -1.944 -0.528 1.00 0.00 C ATOM 46 CD2 TYR A 4 -8.219 0.358 -0.226 1.00 0.00 C ATOM 47 CE1 TYR A 4 -8.409 -2.102 -1.581 1.00 0.00 C ATOM 48 CE2 TYR A 4 -9.119 0.212 -1.292 1.00 0.00 C ATOM 49 CZ TYR A 4 -9.239 -1.023 -1.959 1.00 0.00 C ATOM 50 OH TYR A 4 -10.180 -1.152 -2.929 1.00 0.00 O ATOM 0 H TYR A 4 -7.711 0.478 3.235 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.066 -2.243 2.340 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.288 0.535 1.471 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.424 -0.888 0.924 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.849 -2.766 -0.246 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.154 1.300 0.299 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.480 -3.047 -2.100 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.723 1.051 -1.603 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.650 -0.300 -3.045 1.00 0.00 H new ATOM 60 N LYS A 5 -5.084 -2.393 3.952 1.00 0.00 N ATOM 61 CA LYS A 5 -3.899 -2.505 4.787 1.00 0.00 C ATOM 62 C LYS A 5 -2.720 -2.426 3.837 1.00 0.00 C ATOM 63 O LYS A 5 -2.633 -3.242 2.915 1.00 0.00 O ATOM 64 CB LYS A 5 -3.901 -3.801 5.595 1.00 0.00 C ATOM 65 CG LYS A 5 -5.193 -3.918 6.411 1.00 0.00 C ATOM 66 CD LYS A 5 -5.048 -4.979 7.493 1.00 0.00 C ATOM 67 CE LYS A 5 -6.376 -5.100 8.244 1.00 0.00 C ATOM 68 NZ LYS A 5 -6.866 -6.485 8.211 1.00 0.00 N ATOM 0 H LYS A 5 -5.559 -3.277 3.768 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.856 -1.709 5.530 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.808 -4.655 4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.039 -3.823 6.261 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.431 -2.957 6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.024 -4.173 5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.777 -5.937 7.049 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.248 -4.709 8.182 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.246 -4.779 9.278 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.115 -4.436 7.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.768 -6.547 8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.010 -6.779 7.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.168 -7.111 8.660 1.00 0.00 H new ATOM 82 N LEU A 6 -1.891 -1.403 3.995 1.00 0.00 N ATOM 83 CA LEU A 6 -0.719 -1.170 3.176 1.00 0.00 C ATOM 84 C LEU A 6 0.444 -1.912 3.810 1.00 0.00 C ATOM 85 O LEU A 6 0.711 -1.696 4.996 1.00 0.00 O ATOM 86 CB LEU A 6 -0.421 0.338 3.128 1.00 0.00 C ATOM 87 CG LEU A 6 0.280 0.841 1.857 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.582 0.125 1.499 1.00 0.00 C ATOM 89 CD2 LEU A 6 -0.653 0.721 0.660 1.00 0.00 C ATOM 0 H LEU A 6 -2.023 -0.695 4.718 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.880 -1.524 2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.361 0.879 3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.198 0.594 3.987 1.00 0.00 H new ATOM 0 HG LEU A 6 0.537 1.875 2.085 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.995 0.556 0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.298 0.243 2.313 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.383 -0.935 1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.145 1.081 -0.235 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.936 -0.323 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.547 1.319 0.834 1.00 0.00 H new ATOM 101 N ILE A 7 1.101 -2.799 3.066 1.00 0.00 N ATOM 102 CA ILE A 7 2.254 -3.547 3.550 1.00 0.00 C ATOM 103 C ILE A 7 3.406 -3.235 2.594 1.00 0.00 C ATOM 104 O ILE A 7 3.377 -3.612 1.420 1.00 0.00 O ATOM 105 CB ILE A 7 2.001 -5.068 3.715 1.00 0.00 C ATOM 106 CG1 ILE A 7 0.955 -5.446 4.790 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.321 -5.733 4.160 1.00 0.00 C ATOM 108 CD1 ILE A 7 -0.507 -5.269 4.382 1.00 0.00 C ATOM 0 H ILE A 7 0.845 -3.019 2.104 1.00 0.00 H new ATOM 0 HA ILE A 7 2.494 -3.233 4.566 1.00 0.00 H new ATOM 0 HB ILE A 7 1.624 -5.405 2.749 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.111 -6.487 5.072 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.141 -4.843 5.679 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.165 -6.805 4.282 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.088 -5.561 3.404 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.644 -5.303 5.108 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.154 -5.563 5.209 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.691 -4.224 4.131 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.721 -5.894 3.515 1.00 0.00 H new ATOM 120 N LEU A 8 4.377 -2.469 3.078 1.00 0.00 N ATOM 121 CA LEU A 8 5.575 -2.097 2.348 1.00 0.00 C ATOM 122 C LEU A 8 6.469 -3.315 2.543 1.00 0.00 C ATOM 123 O LEU A 8 6.888 -3.578 3.672 1.00 0.00 O ATOM 124 CB LEU A 8 6.213 -0.841 2.986 1.00 0.00 C ATOM 125 CG LEU A 8 6.312 0.384 2.070 1.00 0.00 C ATOM 126 CD1 LEU A 8 4.957 0.877 1.568 1.00 0.00 C ATOM 127 CD2 LEU A 8 6.997 1.512 2.855 1.00 0.00 C ATOM 0 H LEU A 8 4.347 -2.079 4.020 1.00 0.00 H new ATOM 0 HA LEU A 8 5.400 -1.852 1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.633 -0.568 3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.215 -1.098 3.330 1.00 0.00 H new ATOM 0 HG LEU A 8 6.884 0.092 1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.101 1.746 0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.468 0.084 1.002 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.333 1.154 2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.079 2.397 2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.406 1.751 3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.993 1.190 3.160 1.00 0.00 H new ATOM 139 N ASN A 9 6.759 -4.063 1.485 1.00 0.00 N ATOM 140 CA ASN A 9 7.601 -5.249 1.539 1.00 0.00 C ATOM 141 C ASN A 9 8.778 -4.960 0.617 1.00 0.00 C ATOM 142 O ASN A 9 8.832 -5.403 -0.527 1.00 0.00 O ATOM 143 CB ASN A 9 6.767 -6.471 1.136 1.00 0.00 C ATOM 144 CG ASN A 9 7.628 -7.720 1.064 1.00 0.00 C ATOM 145 OD1 ASN A 9 8.269 -8.101 2.042 1.00 0.00 O ATOM 146 ND2 ASN A 9 7.636 -8.391 -0.069 1.00 0.00 N ATOM 0 H ASN A 9 6.409 -3.857 0.549 1.00 0.00 H new ATOM 0 HA ASN A 9 7.985 -5.477 2.533 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.963 -6.621 1.857 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.298 -6.292 0.168 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.183 -9.248 -0.150 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.096 -8.053 -0.865 1.00 0.00 H new ATOM 153 N GLY A 10 9.722 -4.178 1.139 1.00 0.00 N ATOM 154 CA GLY A 10 10.904 -3.765 0.413 1.00 0.00 C ATOM 155 C GLY A 10 12.048 -4.760 0.519 1.00 0.00 C ATOM 156 O GLY A 10 11.949 -5.808 1.164 1.00 0.00 O ATOM 0 H GLY A 10 9.679 -3.813 2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.648 -3.626 -0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.236 -2.798 0.791 1.00 0.00 H new ATOM 160 N LYS A 11 13.148 -4.411 -0.145 1.00 0.00 N ATOM 161 CA LYS A 11 14.392 -5.180 -0.196 1.00 0.00 C ATOM 162 C LYS A 11 15.376 -4.766 0.891 1.00 0.00 C ATOM 163 O LYS A 11 16.410 -5.421 1.030 1.00 0.00 O ATOM 164 CB LYS A 11 15.072 -4.996 -1.564 1.00 0.00 C ATOM 165 CG LYS A 11 15.380 -3.525 -1.919 1.00 0.00 C ATOM 166 CD LYS A 11 14.569 -3.114 -3.150 1.00 0.00 C ATOM 167 CE LYS A 11 14.601 -1.619 -3.457 1.00 0.00 C ATOM 168 NZ LYS A 11 15.938 -1.153 -3.849 1.00 0.00 N ATOM 0 H LYS A 11 13.200 -3.548 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 11 14.121 -6.224 -0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.002 -5.564 -1.575 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.431 -5.419 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.135 -2.878 -1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.445 -3.403 -2.115 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.945 -3.658 -4.016 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.533 -3.421 -3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.895 -1.401 -4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.269 -1.064 -2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.906 -0.132 -4.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.610 -1.335 -3.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.246 -1.661 -4.702 1.00 0.00 H new ATOM 182 N THR A 12 15.109 -3.689 1.629 1.00 0.00 N ATOM 183 CA THR A 12 16.004 -3.212 2.677 1.00 0.00 C ATOM 184 C THR A 12 15.240 -2.883 3.967 1.00 0.00 C ATOM 185 O THR A 12 15.828 -2.980 5.049 1.00 0.00 O ATOM 186 CB THR A 12 16.818 -2.024 2.114 1.00 0.00 C ATOM 187 OG1 THR A 12 17.310 -2.295 0.806 1.00 0.00 O ATOM 188 CG2 THR A 12 18.021 -1.656 2.989 1.00 0.00 C ATOM 0 H THR A 12 14.267 -3.125 1.516 1.00 0.00 H new ATOM 0 HA THR A 12 16.704 -3.996 2.967 1.00 0.00 H new ATOM 0 HB THR A 12 16.117 -1.190 2.095 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.818 -1.523 0.481 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.553 -0.816 2.542 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.675 -1.378 3.985 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.692 -2.512 3.063 1.00 0.00 H new ATOM 196 N LEU A 13 13.984 -2.427 3.884 1.00 0.00 N ATOM 197 CA LEU A 13 13.130 -2.101 5.025 1.00 0.00 C ATOM 198 C LEU A 13 11.676 -2.414 4.667 1.00 0.00 C ATOM 199 O LEU A 13 11.362 -2.644 3.495 1.00 0.00 O ATOM 200 CB LEU A 13 13.368 -0.671 5.563 1.00 0.00 C ATOM 201 CG LEU A 13 12.869 0.556 4.771 1.00 0.00 C ATOM 202 CD1 LEU A 13 13.384 0.594 3.329 1.00 0.00 C ATOM 203 CD2 LEU A 13 11.351 0.741 4.815 1.00 0.00 C ATOM 0 H LEU A 13 13.522 -2.271 2.988 1.00 0.00 H new ATOM 0 HA LEU A 13 13.400 -2.732 5.871 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.916 -0.620 6.554 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.443 -0.552 5.697 1.00 0.00 H new ATOM 0 HG LEU A 13 13.305 1.407 5.295 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.997 1.481 2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.474 0.626 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.049 -0.298 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.075 1.623 4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.865 -0.138 4.391 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.030 0.870 5.849 1.00 0.00 H new ATOM 215 N LYS A 14 10.777 -2.386 5.656 1.00 0.00 N ATOM 216 CA LYS A 14 9.351 -2.687 5.501 1.00 0.00 C ATOM 217 C LYS A 14 8.457 -1.763 6.321 1.00 0.00 C ATOM 218 O LYS A 14 8.963 -0.965 7.114 1.00 0.00 O ATOM 219 CB LYS A 14 9.093 -4.147 5.884 1.00 0.00 C ATOM 220 CG LYS A 14 9.807 -5.116 4.935 1.00 0.00 C ATOM 221 CD LYS A 14 9.203 -6.500 5.124 1.00 0.00 C ATOM 222 CE LYS A 14 10.081 -7.564 4.475 1.00 0.00 C ATOM 223 NZ LYS A 14 9.388 -8.862 4.458 1.00 0.00 N ATOM 0 H LYS A 14 11.029 -2.146 6.615 1.00 0.00 H new ATOM 0 HA LYS A 14 9.095 -2.521 4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.433 -4.321 6.905 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.021 -4.344 5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.692 -4.789 3.901 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.876 -5.136 5.146 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.092 -6.712 6.187 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.205 -6.529 4.687 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.332 -7.266 3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.020 -7.653 5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.089 -9.630 4.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.771 -8.937 5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.813 -8.937 3.594 1.00 0.00 H new ATOM 237 N GLY A 15 7.153 -1.783 6.067 1.00 0.00 N ATOM 238 CA GLY A 15 6.171 -0.978 6.774 1.00 0.00 C ATOM 239 C GLY A 15 4.816 -1.687 6.778 1.00 0.00 C ATOM 240 O GLY A 15 4.593 -2.603 5.982 1.00 0.00 O ATOM 0 H GLY A 15 6.742 -2.375 5.345 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.502 -0.803 7.798 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.078 -0.002 6.298 1.00 0.00 H new ATOM 244 N GLU A 16 3.903 -1.273 7.658 1.00 0.00 N ATOM 245 CA GLU A 16 2.554 -1.824 7.760 1.00 0.00 C ATOM 246 C GLU A 16 1.672 -0.695 8.308 1.00 0.00 C ATOM 247 O GLU A 16 1.858 -0.286 9.458 1.00 0.00 O ATOM 248 CB GLU A 16 2.547 -3.081 8.655 1.00 0.00 C ATOM 249 CG GLU A 16 1.137 -3.690 8.701 1.00 0.00 C ATOM 250 CD GLU A 16 1.021 -4.943 9.574 1.00 0.00 C ATOM 251 OE1 GLU A 16 1.291 -4.869 10.794 1.00 0.00 O ATOM 252 OE2 GLU A 16 0.561 -5.989 9.060 1.00 0.00 O ATOM 0 H GLU A 16 4.086 -0.530 8.333 1.00 0.00 H new ATOM 0 HA GLU A 16 2.171 -2.156 6.795 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.256 -3.814 8.270 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.872 -2.821 9.662 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.441 -2.938 9.071 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.828 -3.939 7.686 1.00 0.00 H new ATOM 259 N THR A 17 0.665 -0.238 7.562 1.00 0.00 N ATOM 260 CA THR A 17 -0.238 0.854 7.954 1.00 0.00 C ATOM 261 C THR A 17 -1.659 0.607 7.429 1.00 0.00 C ATOM 262 O THR A 17 -1.880 -0.302 6.620 1.00 0.00 O ATOM 263 CB THR A 17 0.328 2.189 7.417 1.00 0.00 C ATOM 264 OG1 THR A 17 0.766 2.055 6.078 1.00 0.00 O ATOM 265 CG2 THR A 17 1.507 2.704 8.241 1.00 0.00 C ATOM 0 H THR A 17 0.446 -0.625 6.644 1.00 0.00 H new ATOM 0 HA THR A 17 -0.300 0.900 9.041 1.00 0.00 H new ATOM 0 HB THR A 17 -0.493 2.902 7.485 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.679 2.401 5.996 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.864 3.643 7.818 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.188 2.867 9.270 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.312 1.969 8.223 1.00 0.00 H new ATOM 273 N THR A 18 -2.638 1.417 7.849 1.00 0.00 N ATOM 274 CA THR A 18 -4.019 1.274 7.406 1.00 0.00 C ATOM 275 C THR A 18 -4.653 2.641 7.146 1.00 0.00 C ATOM 276 O THR A 18 -4.469 3.574 7.927 1.00 0.00 O ATOM 277 CB THR A 18 -4.779 0.557 8.547 1.00 0.00 C ATOM 278 OG1 THR A 18 -4.522 1.118 9.827 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.378 -0.913 8.666 1.00 0.00 C ATOM 0 H THR A 18 -2.490 2.186 8.503 1.00 0.00 H new ATOM 0 HA THR A 18 -4.064 0.709 6.475 1.00 0.00 H new ATOM 0 HB THR A 18 -5.828 0.673 8.276 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.563 2.095 9.770 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.936 -1.378 9.479 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.602 -1.428 7.732 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.310 -0.983 8.872 1.00 0.00 H new ATOM 287 N THR A 19 -5.359 2.807 6.027 1.00 0.00 N ATOM 288 CA THR A 19 -6.078 4.024 5.655 1.00 0.00 C ATOM 289 C THR A 19 -7.281 3.586 4.807 1.00 0.00 C ATOM 290 O THR A 19 -7.120 2.684 3.972 1.00 0.00 O ATOM 291 CB THR A 19 -5.138 5.034 4.964 1.00 0.00 C ATOM 292 OG1 THR A 19 -4.041 5.338 5.809 1.00 0.00 O ATOM 293 CG2 THR A 19 -5.816 6.364 4.637 1.00 0.00 C ATOM 0 H THR A 19 -5.449 2.069 5.329 1.00 0.00 H new ATOM 0 HA THR A 19 -6.449 4.565 6.526 1.00 0.00 H new ATOM 0 HB THR A 19 -4.826 4.553 4.037 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.241 4.874 5.486 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.100 7.028 4.153 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.658 6.188 3.968 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.174 6.826 5.557 1.00 0.00 H new ATOM 301 N GLU A 20 -8.473 4.152 5.001 1.00 0.00 N ATOM 302 CA GLU A 20 -9.639 3.801 4.191 1.00 0.00 C ATOM 303 C GLU A 20 -9.758 4.820 3.053 1.00 0.00 C ATOM 304 O GLU A 20 -9.403 5.987 3.223 1.00 0.00 O ATOM 305 CB GLU A 20 -10.925 3.704 5.029 1.00 0.00 C ATOM 306 CG GLU A 20 -11.335 4.990 5.754 1.00 0.00 C ATOM 307 CD GLU A 20 -12.697 4.807 6.421 1.00 0.00 C ATOM 308 OE1 GLU A 20 -13.723 4.695 5.715 1.00 0.00 O ATOM 309 OE2 GLU A 20 -12.785 4.808 7.671 1.00 0.00 O ATOM 0 H GLU A 20 -8.656 4.858 5.715 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.501 2.805 3.770 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.742 3.399 4.375 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.797 2.914 5.769 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.587 5.248 6.503 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.377 5.818 5.046 1.00 0.00 H new ATOM 316 N ALA A 21 -10.255 4.389 1.896 1.00 0.00 N ATOM 317 CA ALA A 21 -10.446 5.200 0.695 1.00 0.00 C ATOM 318 C ALA A 21 -11.715 4.734 -0.023 1.00 0.00 C ATOM 319 O ALA A 21 -12.297 3.724 0.375 1.00 0.00 O ATOM 320 CB ALA A 21 -9.228 5.036 -0.222 1.00 0.00 C ATOM 0 H ALA A 21 -10.549 3.421 1.764 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.550 6.252 0.962 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.365 5.639 -1.120 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.331 5.365 0.303 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.121 3.988 -0.501 1.00 0.00 H new ATOM 326 N VAL A 22 -12.149 5.441 -1.068 1.00 0.00 N ATOM 327 CA VAL A 22 -13.339 5.051 -1.821 1.00 0.00 C ATOM 328 C VAL A 22 -13.025 3.908 -2.788 1.00 0.00 C ATOM 329 O VAL A 22 -13.929 3.143 -3.123 1.00 0.00 O ATOM 330 CB VAL A 22 -13.960 6.284 -2.522 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.017 6.932 -3.552 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.313 5.978 -3.181 1.00 0.00 C ATOM 0 H VAL A 22 -11.693 6.287 -1.411 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.090 4.667 -1.130 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.125 7.000 -1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -13.511 7.790 -4.008 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.105 7.260 -3.054 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.767 6.205 -4.324 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.699 6.880 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.184 5.199 -3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.018 5.637 -2.423 1.00 0.00 H new ATOM 342 N ASP A 23 -11.769 3.761 -3.222 1.00 0.00 N ATOM 343 CA ASP A 23 -11.379 2.721 -4.164 1.00 0.00 C ATOM 344 C ASP A 23 -9.878 2.460 -4.073 1.00 0.00 C ATOM 345 O ASP A 23 -9.146 3.257 -3.469 1.00 0.00 O ATOM 346 CB ASP A 23 -11.724 3.226 -5.573 1.00 0.00 C ATOM 347 CG ASP A 23 -12.028 2.124 -6.580 1.00 0.00 C ATOM 348 OD1 ASP A 23 -11.747 0.930 -6.327 1.00 0.00 O ATOM 349 OD2 ASP A 23 -12.565 2.498 -7.648 1.00 0.00 O ATOM 0 H ASP A 23 -10.999 4.362 -2.927 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.902 1.792 -3.939 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.587 3.889 -5.507 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.891 3.822 -5.946 1.00 0.00 H new ATOM 354 N ALA A 24 -9.416 1.375 -4.701 1.00 0.00 N ATOM 355 CA ALA A 24 -8.015 0.975 -4.721 1.00 0.00 C ATOM 356 C ALA A 24 -7.156 2.058 -5.374 1.00 0.00 C ATOM 357 O ALA A 24 -6.083 2.380 -4.866 1.00 0.00 O ATOM 358 CB ALA A 24 -7.858 -0.350 -5.472 1.00 0.00 C ATOM 0 H ALA A 24 -10.023 0.740 -5.219 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.677 0.841 -3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.807 -0.641 -5.482 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.444 -1.122 -4.973 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.211 -0.232 -6.496 1.00 0.00 H new ATOM 364 N ALA A 25 -7.652 2.654 -6.465 1.00 0.00 N ATOM 365 CA ALA A 25 -6.952 3.704 -7.188 1.00 0.00 C ATOM 366 C ALA A 25 -6.584 4.856 -6.247 1.00 0.00 C ATOM 367 O ALA A 25 -5.463 5.363 -6.304 1.00 0.00 O ATOM 368 CB ALA A 25 -7.821 4.200 -8.344 1.00 0.00 C ATOM 0 H ALA A 25 -8.558 2.414 -6.868 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.025 3.299 -7.594 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.294 4.987 -8.884 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.031 3.373 -9.022 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.758 4.595 -7.951 1.00 0.00 H new ATOM 374 N THR A 26 -7.519 5.282 -5.394 1.00 0.00 N ATOM 375 CA THR A 26 -7.290 6.356 -4.441 1.00 0.00 C ATOM 376 C THR A 26 -6.261 5.907 -3.403 1.00 0.00 C ATOM 377 O THR A 26 -5.314 6.647 -3.138 1.00 0.00 O ATOM 378 CB THR A 26 -8.625 6.747 -3.787 1.00 0.00 C ATOM 379 OG1 THR A 26 -9.536 7.144 -4.796 1.00 0.00 O ATOM 380 CG2 THR A 26 -8.459 7.872 -2.756 1.00 0.00 C ATOM 0 H THR A 26 -8.458 4.886 -5.350 1.00 0.00 H new ATOM 0 HA THR A 26 -6.891 7.235 -4.948 1.00 0.00 H new ATOM 0 HB THR A 26 -9.007 5.877 -3.253 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.390 7.393 -4.386 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.429 8.113 -2.321 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.779 7.546 -1.968 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.050 8.756 -3.245 1.00 0.00 H new ATOM 388 N ALA A 27 -6.441 4.715 -2.816 1.00 0.00 N ATOM 389 CA ALA A 27 -5.534 4.183 -1.807 1.00 0.00 C ATOM 390 C ALA A 27 -4.095 4.197 -2.320 1.00 0.00 C ATOM 391 O ALA A 27 -3.223 4.759 -1.660 1.00 0.00 O ATOM 392 CB ALA A 27 -5.977 2.779 -1.387 1.00 0.00 C ATOM 0 H ALA A 27 -7.223 4.097 -3.033 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.569 4.820 -0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.292 2.392 -0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.984 2.824 -0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.971 2.120 -2.256 1.00 0.00 H new ATOM 398 N GLU A 28 -3.872 3.633 -3.507 1.00 0.00 N ATOM 399 CA GLU A 28 -2.580 3.542 -4.173 1.00 0.00 C ATOM 400 C GLU A 28 -1.920 4.913 -4.293 1.00 0.00 C ATOM 401 O GLU A 28 -0.774 5.105 -3.874 1.00 0.00 O ATOM 402 CB GLU A 28 -2.806 2.935 -5.571 1.00 0.00 C ATOM 403 CG GLU A 28 -1.539 2.787 -6.429 1.00 0.00 C ATOM 404 CD GLU A 28 -1.905 2.676 -7.908 1.00 0.00 C ATOM 405 OE1 GLU A 28 -2.216 1.560 -8.385 1.00 0.00 O ATOM 406 OE2 GLU A 28 -1.959 3.726 -8.594 1.00 0.00 O ATOM 0 H GLU A 28 -4.623 3.209 -4.052 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.912 2.912 -3.586 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.264 1.953 -5.454 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.520 3.558 -6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.885 3.645 -6.273 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.983 1.902 -6.118 1.00 0.00 H new ATOM 413 N LYS A 29 -2.636 5.880 -4.872 1.00 0.00 N ATOM 414 CA LYS A 29 -2.087 7.213 -5.065 1.00 0.00 C ATOM 415 C LYS A 29 -1.787 7.936 -3.762 1.00 0.00 C ATOM 416 O LYS A 29 -0.708 8.519 -3.665 1.00 0.00 O ATOM 417 CB LYS A 29 -2.995 8.049 -5.968 1.00 0.00 C ATOM 418 CG LYS A 29 -3.019 7.468 -7.391 1.00 0.00 C ATOM 419 CD LYS A 29 -3.546 8.476 -8.411 1.00 0.00 C ATOM 420 CE LYS A 29 -2.451 9.508 -8.689 1.00 0.00 C ATOM 421 NZ LYS A 29 -2.927 10.596 -9.554 1.00 0.00 N ATOM 0 H LYS A 29 -3.590 5.761 -5.211 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.126 7.082 -5.561 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.005 8.069 -5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.642 9.080 -5.995 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.013 7.159 -7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.644 6.575 -7.408 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.830 7.968 -9.333 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.441 8.968 -8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.096 9.923 -7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.600 9.016 -9.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.155 11.273 -9.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.242 10.203 -10.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.722 11.083 -9.094 1.00 0.00 H new ATOM 435 N VAL A 30 -2.696 7.908 -2.790 1.00 0.00 N ATOM 436 CA VAL A 30 -2.516 8.577 -1.507 1.00 0.00 C ATOM 437 C VAL A 30 -1.338 7.956 -0.752 1.00 0.00 C ATOM 438 O VAL A 30 -0.408 8.673 -0.374 1.00 0.00 O ATOM 439 CB VAL A 30 -3.849 8.575 -0.728 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.690 9.113 0.699 1.00 0.00 C ATOM 441 CG2 VAL A 30 -4.899 9.448 -1.438 1.00 0.00 C ATOM 0 H VAL A 30 -3.585 7.416 -2.873 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.253 9.625 -1.650 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.171 7.535 -0.688 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.655 9.091 1.206 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.980 8.492 1.245 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.322 10.138 0.662 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.830 9.431 -0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.534 10.473 -1.506 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.078 9.059 -2.440 1.00 0.00 H new ATOM 451 N PHE A 31 -1.323 6.630 -0.567 1.00 0.00 N ATOM 452 CA PHE A 31 -0.246 5.947 0.149 1.00 0.00 C ATOM 453 C PHE A 31 1.125 6.124 -0.510 1.00 0.00 C ATOM 454 O PHE A 31 2.137 5.838 0.131 1.00 0.00 O ATOM 455 CB PHE A 31 -0.566 4.457 0.326 1.00 0.00 C ATOM 456 CG PHE A 31 -1.385 4.108 1.553 1.00 0.00 C ATOM 457 CD1 PHE A 31 -0.843 4.341 2.832 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.605 3.414 1.429 1.00 0.00 C ATOM 459 CE1 PHE A 31 -1.482 3.835 3.974 1.00 0.00 C ATOM 460 CE2 PHE A 31 -3.231 2.880 2.571 1.00 0.00 C ATOM 461 CZ PHE A 31 -2.656 3.079 3.839 1.00 0.00 C ATOM 0 H PHE A 31 -2.054 6.006 -0.908 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.185 6.420 1.129 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.102 4.111 -0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.372 3.904 0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.068 4.912 2.934 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -3.060 3.292 0.457 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.071 4.027 4.954 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -4.149 2.320 2.474 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.121 2.648 4.713 1.00 0.00 H new ATOM 471 N LYS A 32 1.199 6.590 -1.763 1.00 0.00 N ATOM 472 CA LYS A 32 2.469 6.808 -2.445 1.00 0.00 C ATOM 473 C LYS A 32 3.332 7.792 -1.660 1.00 0.00 C ATOM 474 O LYS A 32 4.551 7.674 -1.703 1.00 0.00 O ATOM 475 CB LYS A 32 2.221 7.269 -3.883 1.00 0.00 C ATOM 476 CG LYS A 32 3.378 6.846 -4.797 1.00 0.00 C ATOM 477 CD LYS A 32 2.938 6.943 -6.257 1.00 0.00 C ATOM 478 CE LYS A 32 3.919 6.225 -7.178 1.00 0.00 C ATOM 479 NZ LYS A 32 3.273 5.901 -8.464 1.00 0.00 N ATOM 0 H LYS A 32 0.381 6.824 -2.326 1.00 0.00 H new ATOM 0 HA LYS A 32 3.020 5.869 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.287 6.844 -4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.109 8.353 -3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.244 7.485 -4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.684 5.826 -4.566 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.945 6.508 -6.370 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.862 7.991 -6.548 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.792 6.854 -7.351 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.273 5.311 -6.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.953 5.412 -9.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.453 5.284 -8.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.957 6.778 -8.924 1.00 0.00 H new ATOM 493 N GLN A 33 2.703 8.727 -0.933 1.00 0.00 N ATOM 494 CA GLN A 33 3.385 9.712 -0.108 1.00 0.00 C ATOM 495 C GLN A 33 4.270 8.955 0.885 1.00 0.00 C ATOM 496 O GLN A 33 5.485 9.101 0.870 1.00 0.00 O ATOM 497 CB GLN A 33 2.348 10.545 0.667 1.00 0.00 C ATOM 498 CG GLN A 33 1.520 11.501 -0.197 1.00 0.00 C ATOM 499 CD GLN A 33 0.368 12.104 0.607 1.00 0.00 C ATOM 500 OE1 GLN A 33 0.530 12.536 1.749 1.00 0.00 O ATOM 501 NE2 GLN A 33 -0.824 12.171 0.044 1.00 0.00 N ATOM 0 H GLN A 33 1.687 8.814 -0.907 1.00 0.00 H new ATOM 0 HA GLN A 33 3.983 10.380 -0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.671 9.866 1.185 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.866 11.124 1.432 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.158 12.298 -0.579 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.125 10.967 -1.061 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.962 11.814 -0.902 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.607 12.579 0.555 1.00 0.00 H new ATOM 510 N TYR A 34 3.645 8.090 1.682 1.00 0.00 N ATOM 511 CA TYR A 34 4.250 7.259 2.711 1.00 0.00 C ATOM 512 C TYR A 34 5.307 6.320 2.137 1.00 0.00 C ATOM 513 O TYR A 34 6.359 6.168 2.751 1.00 0.00 O ATOM 514 CB TYR A 34 3.117 6.504 3.419 1.00 0.00 C ATOM 515 CG TYR A 34 3.488 5.235 4.151 1.00 0.00 C ATOM 516 CD1 TYR A 34 4.306 5.262 5.299 1.00 0.00 C ATOM 517 CD2 TYR A 34 2.959 4.019 3.691 1.00 0.00 C ATOM 518 CE1 TYR A 34 4.559 4.075 6.012 1.00 0.00 C ATOM 519 CE2 TYR A 34 3.209 2.838 4.396 1.00 0.00 C ATOM 520 CZ TYR A 34 3.998 2.855 5.567 1.00 0.00 C ATOM 521 OH TYR A 34 4.178 1.698 6.260 1.00 0.00 O ATOM 0 H TYR A 34 2.637 7.945 1.619 1.00 0.00 H new ATOM 0 HA TYR A 34 4.784 7.879 3.431 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.653 7.183 4.134 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.359 6.257 2.676 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.739 6.194 5.632 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.359 3.996 2.793 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.179 4.096 6.896 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.795 1.905 4.042 1.00 0.00 H new ATOM 0 HH TYR A 34 3.717 0.966 5.800 1.00 0.00 H new ATOM 531 N ALA A 35 5.055 5.692 0.984 1.00 0.00 N ATOM 532 CA ALA A 35 6.030 4.787 0.384 1.00 0.00 C ATOM 533 C ALA A 35 7.305 5.554 0.040 1.00 0.00 C ATOM 534 O ALA A 35 8.390 5.184 0.492 1.00 0.00 O ATOM 535 CB ALA A 35 5.434 4.115 -0.847 1.00 0.00 C ATOM 0 H ALA A 35 4.190 5.795 0.454 1.00 0.00 H new ATOM 0 HA ALA A 35 6.288 4.005 1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.170 3.442 -1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.549 3.547 -0.559 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.155 4.875 -1.577 1.00 0.00 H new ATOM 541 N ASN A 36 7.162 6.642 -0.728 1.00 0.00 N ATOM 542 CA ASN A 36 8.271 7.498 -1.131 1.00 0.00 C ATOM 543 C ASN A 36 8.985 8.018 0.110 1.00 0.00 C ATOM 544 O ASN A 36 10.211 7.986 0.176 1.00 0.00 O ATOM 545 CB ASN A 36 7.756 8.679 -1.977 1.00 0.00 C ATOM 546 CG ASN A 36 8.728 9.854 -1.935 1.00 0.00 C ATOM 547 OD1 ASN A 36 9.741 9.867 -2.633 1.00 0.00 O ATOM 548 ND2 ASN A 36 8.463 10.847 -1.101 1.00 0.00 N ATOM 0 H ASN A 36 6.259 6.951 -1.088 1.00 0.00 H new ATOM 0 HA ASN A 36 8.969 6.918 -1.735 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.616 8.357 -3.009 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.781 8.997 -1.607 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.103 11.638 -1.030 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.619 10.821 -0.529 1.00 0.00 H new ATOM 555 N ASP A 37 8.219 8.480 1.094 1.00 0.00 N ATOM 556 CA ASP A 37 8.718 9.030 2.339 1.00 0.00 C ATOM 557 C ASP A 37 9.519 8.018 3.152 1.00 0.00 C ATOM 558 O ASP A 37 10.508 8.387 3.794 1.00 0.00 O ATOM 559 CB ASP A 37 7.555 9.571 3.165 1.00 0.00 C ATOM 560 CG ASP A 37 8.092 10.261 4.402 1.00 0.00 C ATOM 561 OD1 ASP A 37 8.786 11.289 4.242 1.00 0.00 O ATOM 562 OD2 ASP A 37 7.788 9.827 5.537 1.00 0.00 O ATOM 0 H ASP A 37 7.200 8.479 1.039 1.00 0.00 H new ATOM 0 HA ASP A 37 9.402 9.840 2.085 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.968 10.271 2.571 1.00 0.00 H new ATOM 0 HB3 ASP A 37 6.888 8.757 3.450 1.00 0.00 H new ATOM 567 N ASN A 38 9.124 6.746 3.115 1.00 0.00 N ATOM 568 CA ASN A 38 9.805 5.679 3.834 1.00 0.00 C ATOM 569 C ASN A 38 10.950 5.080 3.004 1.00 0.00 C ATOM 570 O ASN A 38 11.719 4.269 3.517 1.00 0.00 O ATOM 571 CB ASN A 38 8.792 4.627 4.306 1.00 0.00 C ATOM 572 CG ASN A 38 9.341 3.749 5.428 1.00 0.00 C ATOM 573 OD1 ASN A 38 10.289 4.106 6.127 1.00 0.00 O ATOM 574 ND2 ASN A 38 8.729 2.597 5.653 1.00 0.00 N ATOM 0 H ASN A 38 8.316 6.428 2.580 1.00 0.00 H new ATOM 0 HA ASN A 38 10.273 6.099 4.724 1.00 0.00 H new ATOM 0 HB2 ASN A 38 7.887 5.128 4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.507 3.998 3.463 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.042 1.993 6.413 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.945 2.313 5.066 1.00 0.00 H new ATOM 581 N GLY A 39 11.113 5.485 1.740 1.00 0.00 N ATOM 582 CA GLY A 39 12.174 5.016 0.856 1.00 0.00 C ATOM 583 C GLY A 39 11.909 3.681 0.170 1.00 0.00 C ATOM 584 O GLY A 39 12.860 2.929 -0.055 1.00 0.00 O ATOM 0 H GLY A 39 10.494 6.164 1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.346 5.772 0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.095 4.932 1.433 1.00 0.00 H new ATOM 588 N VAL A 40 10.646 3.341 -0.098 1.00 0.00 N ATOM 589 CA VAL A 40 10.264 2.096 -0.763 1.00 0.00 C ATOM 590 C VAL A 40 9.365 2.422 -1.958 1.00 0.00 C ATOM 591 O VAL A 40 8.758 3.493 -2.052 1.00 0.00 O ATOM 592 CB VAL A 40 9.588 1.134 0.245 1.00 0.00 C ATOM 593 CG1 VAL A 40 9.233 -0.248 -0.338 1.00 0.00 C ATOM 594 CG2 VAL A 40 10.484 0.878 1.462 1.00 0.00 C ATOM 0 H VAL A 40 9.850 3.931 0.145 1.00 0.00 H new ATOM 0 HA VAL A 40 11.148 1.582 -1.140 1.00 0.00 H new ATOM 0 HB VAL A 40 8.667 1.649 0.519 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.764 -0.859 0.433 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.543 -0.124 -1.173 1.00 0.00 H new ATOM 0 HG13 VAL A 40 10.141 -0.739 -0.688 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.979 0.199 2.149 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.423 0.431 1.135 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.688 1.821 1.969 1.00 0.00 H new ATOM 604 N ASP A 41 9.328 1.488 -2.897 1.00 0.00 N ATOM 605 CA ASP A 41 8.560 1.458 -4.131 1.00 0.00 C ATOM 606 C ASP A 41 8.561 -0.003 -4.583 1.00 0.00 C ATOM 607 O ASP A 41 9.304 -0.815 -4.020 1.00 0.00 O ATOM 608 CB ASP A 41 9.102 2.385 -5.227 1.00 0.00 C ATOM 609 CG ASP A 41 8.008 2.780 -6.228 1.00 0.00 C ATOM 610 OD1 ASP A 41 6.811 2.447 -6.023 1.00 0.00 O ATOM 611 OD2 ASP A 41 8.330 3.509 -7.185 1.00 0.00 O ATOM 0 H ASP A 41 9.895 0.645 -2.802 1.00 0.00 H new ATOM 0 HA ASP A 41 7.554 1.835 -3.947 1.00 0.00 H new ATOM 0 HB2 ASP A 41 9.519 3.283 -4.771 1.00 0.00 H new ATOM 0 HB3 ASP A 41 9.916 1.888 -5.755 1.00 0.00 H new ATOM 616 N GLY A 42 7.745 -0.368 -5.563 1.00 0.00 N ATOM 617 CA GLY A 42 7.659 -1.738 -6.042 1.00 0.00 C ATOM 618 C GLY A 42 6.424 -1.843 -6.915 1.00 0.00 C ATOM 619 O GLY A 42 6.042 -0.867 -7.563 1.00 0.00 O ATOM 0 H GLY A 42 7.124 0.280 -6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.552 -2.002 -6.609 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.596 -2.433 -5.205 1.00 0.00 H new ATOM 623 N GLU A 43 5.876 -3.040 -7.053 1.00 0.00 N ATOM 624 CA GLU A 43 4.679 -3.320 -7.819 1.00 0.00 C ATOM 625 C GLU A 43 3.523 -3.383 -6.820 1.00 0.00 C ATOM 626 O GLU A 43 3.432 -4.299 -5.996 1.00 0.00 O ATOM 627 CB GLU A 43 4.861 -4.595 -8.631 1.00 0.00 C ATOM 628 CG GLU A 43 3.705 -4.714 -9.625 1.00 0.00 C ATOM 629 CD GLU A 43 4.052 -5.722 -10.706 1.00 0.00 C ATOM 630 OE1 GLU A 43 4.861 -5.387 -11.601 1.00 0.00 O ATOM 631 OE2 GLU A 43 3.515 -6.851 -10.663 1.00 0.00 O ATOM 0 H GLU A 43 6.271 -3.873 -6.616 1.00 0.00 H new ATOM 0 HA GLU A 43 4.464 -2.544 -8.554 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.814 -4.573 -9.160 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.883 -5.463 -7.972 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.798 -5.023 -9.105 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.499 -3.743 -10.074 1.00 0.00 H new ATOM 638 N TRP A 44 2.696 -2.345 -6.848 1.00 0.00 N ATOM 639 CA TRP A 44 1.539 -2.137 -6.000 1.00 0.00 C ATOM 640 C TRP A 44 0.342 -2.967 -6.475 1.00 0.00 C ATOM 641 O TRP A 44 -0.329 -2.555 -7.429 1.00 0.00 O ATOM 642 CB TRP A 44 1.199 -0.636 -6.042 1.00 0.00 C ATOM 643 CG TRP A 44 2.232 0.316 -5.511 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.473 0.533 -6.004 1.00 0.00 C ATOM 645 CD2 TRP A 44 2.097 1.245 -4.405 1.00 0.00 C ATOM 646 NE1 TRP A 44 4.126 1.493 -5.260 1.00 0.00 N ATOM 647 CE2 TRP A 44 3.320 1.958 -4.250 1.00 0.00 C ATOM 648 CE3 TRP A 44 1.046 1.573 -3.529 1.00 0.00 C ATOM 649 CZ2 TRP A 44 3.490 2.928 -3.257 1.00 0.00 C ATOM 650 CZ3 TRP A 44 1.209 2.528 -2.514 1.00 0.00 C ATOM 651 CH2 TRP A 44 2.436 3.193 -2.365 1.00 0.00 C ATOM 0 H TRP A 44 2.828 -1.579 -7.508 1.00 0.00 H new ATOM 0 HA TRP A 44 1.764 -2.457 -4.982 1.00 0.00 H new ATOM 0 HB2 TRP A 44 0.990 -0.366 -7.077 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.277 -0.482 -5.481 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.893 0.026 -6.860 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.078 1.814 -5.436 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.092 1.079 -3.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.422 3.468 -3.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.390 2.752 -1.847 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.570 3.907 -1.566 1.00 0.00 H new ATOM 662 N THR A 45 0.044 -4.092 -5.816 1.00 0.00 N ATOM 663 CA THR A 45 -1.091 -4.949 -6.173 1.00 0.00 C ATOM 664 C THR A 45 -1.978 -5.149 -4.939 1.00 0.00 C ATOM 665 O THR A 45 -1.482 -5.320 -3.819 1.00 0.00 O ATOM 666 CB THR A 45 -0.629 -6.280 -6.790 1.00 0.00 C ATOM 667 OG1 THR A 45 0.364 -6.063 -7.768 1.00 0.00 O ATOM 668 CG2 THR A 45 -1.803 -6.984 -7.481 1.00 0.00 C ATOM 0 H THR A 45 0.583 -4.434 -5.020 1.00 0.00 H new ATOM 0 HA THR A 45 -1.683 -4.458 -6.946 1.00 0.00 H new ATOM 0 HB THR A 45 -0.234 -6.892 -5.979 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.644 -6.923 -8.146 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.460 -7.924 -7.913 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.588 -7.184 -6.751 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.197 -6.344 -8.271 1.00 0.00 H new ATOM 676 N TYR A 46 -3.298 -5.117 -5.137 1.00 0.00 N ATOM 677 CA TYR A 46 -4.301 -5.272 -4.093 1.00 0.00 C ATOM 678 C TYR A 46 -5.007 -6.618 -4.184 1.00 0.00 C ATOM 679 O TYR A 46 -5.117 -7.229 -5.247 1.00 0.00 O ATOM 680 CB TYR A 46 -5.282 -4.097 -4.071 1.00 0.00 C ATOM 681 CG TYR A 46 -6.170 -3.980 -5.284 1.00 0.00 C ATOM 682 CD1 TYR A 46 -7.388 -4.681 -5.316 1.00 0.00 C ATOM 683 CD2 TYR A 46 -5.779 -3.181 -6.376 1.00 0.00 C ATOM 684 CE1 TYR A 46 -8.208 -4.601 -6.449 1.00 0.00 C ATOM 685 CE2 TYR A 46 -6.607 -3.083 -7.506 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.816 -3.807 -7.548 1.00 0.00 C ATOM 687 OH TYR A 46 -8.609 -3.730 -8.648 1.00 0.00 O ATOM 0 H TYR A 46 -3.707 -4.978 -6.061 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.779 -5.259 -3.136 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -5.912 -4.187 -3.186 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.714 -3.172 -3.965 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -7.691 -5.280 -4.470 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.843 -2.644 -6.344 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -9.140 -5.147 -6.481 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -6.319 -2.457 -8.338 1.00 0.00 H new ATOM 0 HH TYR A 46 -8.193 -3.141 -9.311 1.00 0.00 H new ATOM 697 N ASP A 47 -5.431 -7.100 -3.024 1.00 0.00 N ATOM 698 CA ASP A 47 -6.136 -8.347 -2.790 1.00 0.00 C ATOM 699 C ASP A 47 -7.379 -7.950 -2.005 1.00 0.00 C ATOM 700 O ASP A 47 -7.283 -7.620 -0.821 1.00 0.00 O ATOM 701 CB ASP A 47 -5.200 -9.291 -2.030 1.00 0.00 C ATOM 702 CG ASP A 47 -5.846 -10.514 -1.373 1.00 0.00 C ATOM 703 OD1 ASP A 47 -7.075 -10.735 -1.448 1.00 0.00 O ATOM 704 OD2 ASP A 47 -5.066 -11.261 -0.735 1.00 0.00 O ATOM 0 H ASP A 47 -5.277 -6.587 -2.156 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.434 -8.881 -3.692 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.434 -9.641 -2.722 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.692 -8.717 -1.255 1.00 0.00 H new ATOM 709 N ASP A 48 -8.529 -7.865 -2.681 1.00 0.00 N ATOM 710 CA ASP A 48 -9.799 -7.481 -2.060 1.00 0.00 C ATOM 711 C ASP A 48 -10.261 -8.508 -1.026 1.00 0.00 C ATOM 712 O ASP A 48 -10.799 -8.109 0.006 1.00 0.00 O ATOM 713 CB ASP A 48 -10.894 -7.174 -3.108 1.00 0.00 C ATOM 714 CG ASP A 48 -12.092 -8.138 -3.108 1.00 0.00 C ATOM 715 OD1 ASP A 48 -12.958 -8.049 -2.205 1.00 0.00 O ATOM 716 OD2 ASP A 48 -12.185 -8.986 -4.026 1.00 0.00 O ATOM 0 H ASP A 48 -8.605 -8.062 -3.679 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.618 -6.551 -1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.263 -6.162 -2.938 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.439 -7.186 -4.099 1.00 0.00 H new ATOM 721 N ALA A 49 -10.057 -9.811 -1.254 1.00 0.00 N ATOM 722 CA ALA A 49 -10.476 -10.838 -0.299 1.00 0.00 C ATOM 723 C ALA A 49 -9.808 -10.583 1.046 1.00 0.00 C ATOM 724 O ALA A 49 -10.488 -10.414 2.063 1.00 0.00 O ATOM 725 CB ALA A 49 -10.146 -12.252 -0.784 1.00 0.00 C ATOM 0 H ALA A 49 -9.604 -10.177 -2.092 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.560 -10.775 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.476 -12.978 -0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -10.657 -12.441 -1.728 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.070 -12.345 -0.929 1.00 0.00 H new ATOM 731 N THR A 50 -8.477 -10.521 1.062 1.00 0.00 N ATOM 732 CA THR A 50 -7.736 -10.281 2.290 1.00 0.00 C ATOM 733 C THR A 50 -7.756 -8.792 2.668 1.00 0.00 C ATOM 734 O THR A 50 -7.590 -8.482 3.846 1.00 0.00 O ATOM 735 CB THR A 50 -6.304 -10.804 2.116 1.00 0.00 C ATOM 736 OG1 THR A 50 -6.327 -12.126 1.608 1.00 0.00 O ATOM 737 CG2 THR A 50 -5.500 -10.815 3.418 1.00 0.00 C ATOM 0 H THR A 50 -7.893 -10.635 0.234 1.00 0.00 H new ATOM 0 HA THR A 50 -8.210 -10.816 3.112 1.00 0.00 H new ATOM 0 HB THR A 50 -5.818 -10.117 1.423 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.917 -12.142 0.718 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.497 -11.196 3.223 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.433 -9.801 3.813 1.00 0.00 H new ATOM 0 HG23 THR A 50 -5.996 -11.456 4.147 1.00 0.00 H new ATOM 745 N LYS A 51 -8.152 -7.882 1.771 1.00 0.00 N ATOM 746 CA LYS A 51 -8.207 -6.425 1.947 1.00 0.00 C ATOM 747 C LYS A 51 -6.805 -5.889 2.250 1.00 0.00 C ATOM 748 O LYS A 51 -6.606 -5.109 3.188 1.00 0.00 O ATOM 749 CB LYS A 51 -9.269 -5.981 2.965 1.00 0.00 C ATOM 750 CG LYS A 51 -10.675 -6.510 2.671 1.00 0.00 C ATOM 751 CD LYS A 51 -11.614 -5.986 3.752 1.00 0.00 C ATOM 752 CE LYS A 51 -13.029 -6.529 3.580 1.00 0.00 C ATOM 753 NZ LYS A 51 -13.931 -5.908 4.568 1.00 0.00 N ATOM 0 H LYS A 51 -8.463 -8.162 0.841 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.539 -5.978 1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.967 -6.314 3.958 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -9.300 -4.892 2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -11.007 -6.181 1.686 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.677 -7.600 2.661 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.233 -6.268 4.733 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.635 -4.897 3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.386 -6.324 2.571 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -13.030 -7.612 3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.893 -6.283 4.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.596 -6.125 5.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.941 -4.877 4.429 1.00 0.00 H new ATOM 767 N THR A 52 -5.822 -6.336 1.485 1.00 0.00 N ATOM 768 CA THR A 52 -4.420 -5.970 1.611 1.00 0.00 C ATOM 769 C THR A 52 -3.962 -5.336 0.301 1.00 0.00 C ATOM 770 O THR A 52 -4.532 -5.590 -0.762 1.00 0.00 O ATOM 771 CB THR A 52 -3.603 -7.225 1.988 1.00 0.00 C ATOM 772 OG1 THR A 52 -4.122 -8.376 1.347 1.00 0.00 O ATOM 773 CG2 THR A 52 -3.667 -7.472 3.497 1.00 0.00 C ATOM 0 H THR A 52 -5.987 -6.995 0.724 1.00 0.00 H new ATOM 0 HA THR A 52 -4.268 -5.237 2.403 1.00 0.00 H new ATOM 0 HB THR A 52 -2.575 -7.048 1.671 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.589 -9.159 1.598 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.086 -8.360 3.745 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.257 -6.611 4.024 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.704 -7.621 3.798 1.00 0.00 H new ATOM 781 N PHE A 53 -2.944 -4.487 0.381 1.00 0.00 N ATOM 782 CA PHE A 53 -2.355 -3.790 -0.745 1.00 0.00 C ATOM 783 C PHE A 53 -0.862 -3.831 -0.424 1.00 0.00 C ATOM 784 O PHE A 53 -0.366 -3.065 0.408 1.00 0.00 O ATOM 785 CB PHE A 53 -2.987 -2.389 -0.825 1.00 0.00 C ATOM 786 CG PHE A 53 -3.203 -1.815 -2.210 1.00 0.00 C ATOM 787 CD1 PHE A 53 -2.329 -2.091 -3.281 1.00 0.00 C ATOM 788 CD2 PHE A 53 -4.300 -0.955 -2.416 1.00 0.00 C ATOM 789 CE1 PHE A 53 -2.554 -1.512 -4.542 1.00 0.00 C ATOM 790 CE2 PHE A 53 -4.516 -0.377 -3.675 1.00 0.00 C ATOM 791 CZ PHE A 53 -3.650 -0.659 -4.742 1.00 0.00 C ATOM 0 H PHE A 53 -2.493 -4.260 1.267 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.525 -4.216 -1.734 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.951 -2.422 -0.317 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.355 -1.699 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.485 -2.748 -3.132 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.976 -0.740 -1.602 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.881 -1.724 -5.360 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.353 0.289 -3.824 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.826 -0.221 -5.713 1.00 0.00 H new ATOM 801 N THR A 54 -0.138 -4.732 -1.076 1.00 0.00 N ATOM 802 CA THR A 54 1.283 -4.937 -0.839 1.00 0.00 C ATOM 803 C THR A 54 2.143 -4.351 -1.956 1.00 0.00 C ATOM 804 O THR A 54 1.794 -4.434 -3.135 1.00 0.00 O ATOM 805 CB THR A 54 1.539 -6.435 -0.595 1.00 0.00 C ATOM 806 OG1 THR A 54 0.580 -6.966 0.313 1.00 0.00 O ATOM 807 CG2 THR A 54 2.926 -6.700 -0.001 1.00 0.00 C ATOM 0 H THR A 54 -0.526 -5.347 -1.791 1.00 0.00 H new ATOM 0 HA THR A 54 1.583 -4.392 0.056 1.00 0.00 H new ATOM 0 HB THR A 54 1.465 -6.916 -1.571 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.757 -7.919 0.455 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.058 -7.771 0.152 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.691 -6.335 -0.686 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.018 -6.183 0.954 1.00 0.00 H new ATOM 815 N VAL A 55 3.224 -3.683 -1.552 1.00 0.00 N ATOM 816 CA VAL A 55 4.209 -3.063 -2.421 1.00 0.00 C ATOM 817 C VAL A 55 5.436 -3.957 -2.285 1.00 0.00 C ATOM 818 O VAL A 55 6.141 -3.853 -1.282 1.00 0.00 O ATOM 819 CB VAL A 55 4.492 -1.603 -2.007 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.431 -0.922 -3.011 1.00 0.00 C ATOM 821 CG2 VAL A 55 3.195 -0.796 -1.900 1.00 0.00 C ATOM 0 H VAL A 55 3.441 -3.557 -0.563 1.00 0.00 H new ATOM 0 HA VAL A 55 3.873 -2.990 -3.455 1.00 0.00 H new ATOM 0 HB VAL A 55 4.972 -1.632 -1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.615 0.106 -2.698 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.376 -1.464 -3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.970 -0.923 -3.999 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.427 0.228 -1.607 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.689 -0.791 -2.865 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.545 -1.249 -1.152 1.00 0.00 H new ATOM 831 N THR A 56 5.629 -4.868 -3.234 1.00 0.00 N ATOM 832 CA THR A 56 6.749 -5.798 -3.267 1.00 0.00 C ATOM 833 C THR A 56 7.586 -5.461 -4.496 1.00 0.00 C ATOM 834 O THR A 56 7.047 -5.019 -5.510 1.00 0.00 O ATOM 835 CB THR A 56 6.209 -7.239 -3.274 1.00 0.00 C ATOM 836 OG1 THR A 56 5.617 -7.506 -2.017 1.00 0.00 O ATOM 837 CG2 THR A 56 7.274 -8.313 -3.510 1.00 0.00 C ATOM 0 H THR A 56 4.992 -4.981 -4.022 1.00 0.00 H new ATOM 0 HA THR A 56 7.387 -5.712 -2.387 1.00 0.00 H new ATOM 0 HB THR A 56 5.504 -7.291 -4.103 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.267 -8.421 -2.008 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.806 -9.298 -3.499 1.00 0.00 H new ATOM 0 HG22 THR A 56 7.750 -8.148 -4.477 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.025 -8.260 -2.722 1.00 0.00 H new ATOM 845 N GLU A 57 8.902 -5.615 -4.396 1.00 0.00 N ATOM 846 CA GLU A 57 9.850 -5.355 -5.467 1.00 0.00 C ATOM 847 C GLU A 57 10.527 -6.671 -5.777 1.00 0.00 C ATOM 848 O GLU A 57 10.782 -7.441 -4.823 1.00 0.00 O ATOM 849 CB GLU A 57 10.848 -4.260 -5.042 1.00 0.00 C ATOM 850 CG GLU A 57 11.775 -3.810 -6.186 1.00 0.00 C ATOM 851 CD GLU A 57 13.264 -4.174 -6.018 1.00 0.00 C ATOM 852 OE1 GLU A 57 13.605 -5.290 -5.545 1.00 0.00 O ATOM 853 OE2 GLU A 57 14.111 -3.317 -6.364 1.00 0.00 O ATOM 0 H GLU A 57 9.350 -5.935 -3.537 1.00 0.00 H new ATOM 0 HA GLU A 57 9.358 -4.979 -6.364 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.295 -3.397 -4.670 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.454 -4.631 -4.216 1.00 0.00 H new ATOM 0 HG2 GLU A 57 11.415 -4.249 -7.116 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.693 -2.728 -6.292 1.00 0.00 H new