USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 125:sc= 0.921 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.858 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.804 K(o=0.8,f=-3.8!) USER MOD Set 3.1: A 7 THR OG1 : rot 127:sc= 1.18 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.64 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 171:sc= 1.23 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 170:sc= 1.12 USER MOD Single : A 1 MET CE :methyl 145:sc= -0.131 (180deg=-0.928) USER MOD Single : A 1 MET N :NH3+ -150:sc= 2.61 (180deg=1.3) USER MOD Single : A 2 GLN : amide:sc= -0.127 X(o=-0.13,f=-0.47) USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= 0.667 (180deg=-1.66!) USER MOD Single : A 14 THR OG1 : rot -97:sc= 0.0111 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 0.728 (180deg=-0.263) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 1.19 (180deg=1.16) USER MOD Single : A 31 GLN : amide:sc= -0.0378 K(o=-0.038,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.038 K(o=-0.038,f=-1.4) USER MOD Single : A 41 GLN : amide:sc= -0.205 K(o=-0.21,f=-4.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00814 K(o=-0.0081,f=-0.71) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.0414 USER MOD Single : A 60 ASN : amide:sc= -0.0751 X(o=-0.075,f=-0.075) USER MOD Single : A 62 GLN : amide:sc= -0.0388 K(o=-0.039,f=-2.2!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 86:sc= 1.21 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.529 -7.301 -5.027 1.00 9.67 N ATOM 2 CA MET A 1 11.437 -7.197 -3.495 1.00 10.38 C ATOM 3 C MET A 1 10.140 -7.576 -2.905 1.00 9.62 C ATOM 4 O MET A 1 9.076 -7.221 -3.434 1.00 9.62 O ATOM 5 CB MET A 1 11.894 -5.728 -3.117 1.00 13.77 C ATOM 6 CG MET A 1 12.009 -5.593 -1.606 1.00 16.29 C ATOM 7 SD MET A 1 12.543 -3.946 -0.979 1.00 17.17 S ATOM 8 CE MET A 1 10.959 -3.212 -1.405 1.00 16.11 C ATOM 0 H1 MET A 1 12.508 -7.518 -5.302 1.00 9.67 H new ATOM 0 H2 MET A 1 10.899 -8.058 -5.362 1.00 9.67 H new ATOM 0 H3 MET A 1 11.242 -6.397 -5.454 1.00 9.67 H new ATOM 0 HA MET A 1 12.096 -7.944 -3.052 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.853 -5.505 -3.585 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.176 -5.004 -3.502 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.041 -5.830 -1.166 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.715 -6.342 -1.247 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.697 -2.457 -0.664 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.026 -2.747 -2.389 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.192 -3.986 -1.421 1.00 16.11 H new ATOM 20 N GLN A 2 10.121 -8.402 -1.865 1.00 9.27 N ATOM 21 CA GLN A 2 8.892 -8.887 -1.244 1.00 9.07 C ATOM 22 C GLN A 2 8.465 -7.921 -0.241 1.00 8.72 C ATOM 23 O GLN A 2 9.204 -7.372 0.579 1.00 8.22 O ATOM 24 CB GLN A 2 9.279 -10.170 -0.507 1.00 14.46 C ATOM 25 CG GLN A 2 8.005 -10.969 -0.020 1.00 17.01 C ATOM 26 CD GLN A 2 8.507 -12.334 0.499 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.509 -12.393 1.240 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.788 -13.436 0.216 1.00 19.49 N ATOM 0 H GLN A 2 10.968 -8.759 -1.423 1.00 9.27 H new ATOM 0 HA GLN A 2 8.102 -9.041 -1.979 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.876 -10.802 -1.165 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.904 -9.923 0.351 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.484 -10.424 0.767 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.297 -11.103 -0.838 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.971 -13.370 -0.392 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.060 -14.337 0.609 1.00 19.49 H new ATOM 37 N ILE A 3 7.147 -7.651 -0.217 1.00 5.87 N ATOM 38 CA ILE A 3 6.527 -6.762 0.799 1.00 5.07 C ATOM 39 C ILE A 3 5.179 -7.359 1.229 1.00 4.01 C ATOM 40 O ILE A 3 4.514 -8.022 0.470 1.00 4.61 O ATOM 41 CB ILE A 3 6.296 -5.296 0.470 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.395 -5.024 -0.716 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.711 -4.682 0.335 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.005 -3.512 -0.792 1.00 10.83 C ATOM 0 H ILE A 3 6.483 -8.035 -0.890 1.00 5.87 H new ATOM 0 HA ILE A 3 7.293 -6.734 1.574 1.00 5.07 H new ATOM 0 HB ILE A 3 5.722 -4.823 1.267 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.900 -5.319 -1.636 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.493 -5.632 -0.639 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.626 -3.622 0.097 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.251 -4.801 1.275 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.254 -5.190 -0.462 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.358 -3.346 -1.653 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.478 -3.226 0.118 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.907 -2.908 -0.894 1.00 10.83 H new ATOM 56 N PHE A 4 4.750 -6.984 2.442 1.00 4.55 N ATOM 57 CA PHE A 4 3.563 -7.604 3.014 1.00 4.68 C ATOM 58 C PHE A 4 2.530 -6.499 3.329 1.00 5.30 C ATOM 59 O PHE A 4 2.929 -5.480 3.832 1.00 5.58 O ATOM 60 CB PHE A 4 4.016 -8.488 4.284 1.00 4.83 C ATOM 61 CG PHE A 4 4.933 -9.652 3.883 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.386 -10.895 3.426 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.319 -9.507 4.053 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.292 -11.923 3.025 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.163 -10.545 3.738 1.00 10.61 C ATOM 66 CZ PHE A 4 6.681 -11.729 3.242 1.00 8.90 C ATOM 0 H PHE A 4 5.196 -6.276 3.025 1.00 4.55 H new ATOM 0 HA PHE A 4 3.070 -8.288 2.323 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.533 -7.851 5.002 1.00 4.83 H new ATOM 0 HB3 PHE A 4 3.131 -8.881 4.785 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.318 -11.050 3.386 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.722 -8.579 4.431 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.928 -12.830 2.566 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.226 -10.426 3.884 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.370 -12.528 3.012 1.00 8.90 H new ATOM 76 N VAL A 5 1.234 -6.679 3.030 1.00 4.44 N ATOM 77 CA VAL A 5 0.197 -5.694 3.272 1.00 3.87 C ATOM 78 C VAL A 5 -0.799 -6.277 4.235 1.00 4.93 C ATOM 79 O VAL A 5 -1.120 -7.409 4.034 1.00 6.84 O ATOM 80 CB VAL A 5 -0.443 -5.189 1.953 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.462 -4.077 2.285 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.633 -4.647 1.014 1.00 9.13 C ATOM 0 H VAL A 5 0.882 -7.536 2.604 1.00 4.44 H new ATOM 0 HA VAL A 5 0.631 -4.803 3.725 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.948 -6.017 1.455 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.918 -3.715 1.364 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.236 -4.477 2.940 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.952 -3.254 2.786 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.169 -4.296 0.092 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.153 -3.819 1.496 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.346 -5.438 0.783 1.00 9.13 H new ATOM 92 N LYS A 6 -1.243 -5.613 5.313 1.00 6.04 N ATOM 93 CA LYS A 6 -2.062 -6.257 6.355 1.00 6.12 C ATOM 94 C LYS A 6 -3.442 -5.587 6.383 1.00 6.57 C ATOM 95 O LYS A 6 -3.549 -4.370 6.432 1.00 5.76 O ATOM 96 CB LYS A 6 -1.261 -6.055 7.659 1.00 7.45 C ATOM 97 CG LYS A 6 -1.837 -6.690 8.894 1.00 11.12 C ATOM 98 CD LYS A 6 -1.764 -8.229 8.867 1.00 14.54 C ATOM 99 CE LYS A 6 -0.357 -8.704 8.959 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.386 -10.174 9.122 1.00 20.55 N ATOM 0 H LYS A 6 -1.049 -4.627 5.487 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.247 -7.318 6.190 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.255 -6.448 7.508 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.161 -4.984 7.838 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.302 -6.321 9.769 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.877 -6.383 9.003 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.343 -8.637 9.695 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.216 -8.601 7.948 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.198 -8.430 8.062 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.150 -8.236 9.803 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.579 -10.552 9.037 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.769 -10.412 10.059 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.988 -10.593 8.385 1.00 20.55 H new ATOM 114 N THR A 7 -4.510 -6.435 6.338 1.00 7.41 N ATOM 115 CA THR A 7 -5.858 -5.865 6.010 1.00 7.48 C ATOM 116 C THR A 7 -6.740 -5.806 7.210 1.00 8.75 C ATOM 117 O THR A 7 -6.566 -6.516 8.197 1.00 8.58 O ATOM 118 CB THR A 7 -6.582 -6.574 4.835 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.091 -7.890 5.154 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.608 -6.700 3.642 1.00 9.17 C ATOM 0 H THR A 7 -4.479 -7.440 6.510 1.00 7.41 H new ATOM 0 HA THR A 7 -5.655 -4.849 5.671 1.00 7.48 H new ATOM 0 HB THR A 7 -7.446 -5.954 4.596 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.043 -7.936 4.928 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.111 -7.198 2.813 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.287 -5.707 3.328 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.738 -7.285 3.942 1.00 9.17 H new ATOM 128 N LEU A 8 -7.884 -5.030 7.172 1.00 9.84 N ATOM 129 CA LEU A 8 -8.845 -4.934 8.221 1.00 14.15 C ATOM 130 C LEU A 8 -9.635 -6.243 8.348 1.00 17.37 C ATOM 131 O LEU A 8 -10.096 -6.651 9.426 1.00 17.01 O ATOM 132 CB LEU A 8 -9.866 -3.837 7.907 1.00 16.63 C ATOM 133 CG LEU A 8 -9.230 -2.423 7.968 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.158 -1.336 7.404 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.927 -2.131 9.422 1.00 18.59 C ATOM 0 H LEU A 8 -8.124 -4.456 6.364 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.301 -4.715 9.140 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.286 -4.004 6.915 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.692 -3.895 8.616 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.329 -2.411 7.354 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.665 -0.366 7.470 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.385 -1.557 6.361 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.083 -1.313 7.980 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.477 -1.142 9.508 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.851 -2.161 9.999 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.234 -2.880 9.807 1.00 18.59 H new ATOM 147 N THR A 9 -9.703 -6.996 7.240 1.00 18.33 N ATOM 148 CA THR A 9 -10.447 -8.274 7.118 1.00 19.24 C ATOM 149 C THR A 9 -9.668 -9.462 7.561 1.00 19.48 C ATOM 150 O THR A 9 -10.003 -10.631 7.519 1.00 23.14 O ATOM 151 CB THR A 9 -10.883 -8.555 5.656 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.816 -8.685 4.729 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.835 -7.371 5.226 1.00 19.70 C ATOM 0 H THR A 9 -9.231 -6.731 6.375 1.00 18.33 H new ATOM 0 HA THR A 9 -11.309 -8.137 7.770 1.00 19.24 H new ATOM 0 HB THR A 9 -11.380 -9.525 5.636 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.178 -8.862 3.836 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.168 -7.526 4.200 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.700 -7.341 5.888 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.294 -6.427 5.293 1.00 19.70 H new ATOM 161 N GLY A 10 -8.489 -9.213 8.154 1.00 19.43 N ATOM 162 CA GLY A 10 -7.662 -10.191 8.761 1.00 18.74 C ATOM 163 C GLY A 10 -6.941 -11.009 7.709 1.00 17.62 C ATOM 164 O GLY A 10 -6.462 -12.090 8.078 1.00 19.74 O ATOM 0 H GLY A 10 -8.096 -8.273 8.210 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.935 -9.706 9.413 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.266 -10.847 9.388 1.00 18.74 H new ATOM 168 N LYS A 11 -6.699 -10.498 6.487 1.00 13.56 N ATOM 169 CA LYS A 11 -5.875 -11.078 5.440 1.00 11.91 C ATOM 170 C LYS A 11 -4.556 -10.388 5.470 1.00 10.18 C ATOM 171 O LYS A 11 -4.378 -9.267 5.920 1.00 9.10 O ATOM 172 CB LYS A 11 -6.538 -10.987 3.974 1.00 13.43 C ATOM 173 CG LYS A 11 -6.009 -11.927 2.906 1.00 16.69 C ATOM 174 CD LYS A 11 -7.018 -12.039 1.759 1.00 17.92 C ATOM 175 CE LYS A 11 -6.480 -12.835 0.574 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.520 -12.763 -0.534 1.00 21.93 N ATOM 0 H LYS A 11 -7.107 -9.609 6.198 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.768 -12.145 5.636 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.609 -11.164 4.077 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.417 -9.966 3.613 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.055 -11.560 2.527 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.824 -12.911 3.336 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.928 -12.514 2.127 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.293 -11.039 1.424 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.529 -12.423 0.235 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.295 -13.870 0.860 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.618 -13.698 -0.979 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.435 -12.473 -0.133 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.219 -12.069 -1.248 1.00 21.93 H new ATOM 190 N THR A 12 -3.501 -11.104 4.980 1.00 9.63 N ATOM 191 CA THR A 12 -2.143 -10.726 4.863 1.00 9.85 C ATOM 192 C THR A 12 -1.790 -10.957 3.395 1.00 11.66 C ATOM 193 O THR A 12 -1.718 -12.110 2.944 1.00 12.33 O ATOM 194 CB THR A 12 -1.183 -11.469 5.740 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.527 -11.588 7.102 1.00 10.91 O ATOM 196 CG2 THR A 12 0.146 -10.811 5.696 1.00 9.63 C ATOM 0 H THR A 12 -3.644 -12.052 4.633 1.00 9.63 H new ATOM 0 HA THR A 12 -2.044 -9.692 5.194 1.00 9.85 H new ATOM 0 HB THR A 12 -1.196 -12.477 5.326 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.919 -12.221 7.539 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.842 -11.354 6.335 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.518 -10.811 4.672 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.055 -9.784 6.049 1.00 9.63 H new ATOM 204 N ILE A 13 -1.487 -9.862 2.694 1.00 10.42 N ATOM 205 CA ILE A 13 -1.245 -9.971 1.238 1.00 11.84 C ATOM 206 C ILE A 13 0.257 -9.841 0.980 1.00 10.55 C ATOM 207 O ILE A 13 0.883 -9.034 1.637 1.00 11.92 O ATOM 208 CB ILE A 13 -2.088 -8.906 0.551 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.588 -9.118 0.862 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.760 -8.808 -1.010 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.532 -8.043 0.376 1.00 16.46 C ATOM 0 H ILE A 13 -1.404 -8.923 3.082 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.543 -10.936 0.829 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.823 -7.931 0.959 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.897 -10.067 0.425 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.703 -9.212 1.942 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.382 -8.037 -1.465 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.709 -8.553 -1.146 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.965 -9.767 -1.486 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.554 -8.303 0.653 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.264 -7.090 0.832 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.461 -7.959 -0.708 1.00 16.46 H new ATOM 223 N THR A 14 0.876 -10.679 0.106 1.00 9.39 N ATOM 224 CA THR A 14 2.292 -10.561 -0.304 1.00 9.63 C ATOM 225 C THR A 14 2.344 -10.046 -1.697 1.00 11.20 C ATOM 226 O THR A 14 1.635 -10.456 -2.607 1.00 11.63 O ATOM 227 CB THR A 14 2.891 -11.925 -0.267 1.00 10.38 C ATOM 228 OG1 THR A 14 2.470 -12.692 0.855 1.00 16.30 O ATOM 229 CG2 THR A 14 4.434 -11.774 -0.255 1.00 11.66 C ATOM 0 H THR A 14 0.396 -11.463 -0.336 1.00 9.39 H new ATOM 0 HA THR A 14 2.834 -9.885 0.358 1.00 9.63 H new ATOM 0 HB THR A 14 2.551 -12.467 -1.150 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.146 -12.635 1.562 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.896 -12.761 -0.228 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.755 -11.248 -1.154 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.737 -11.207 0.625 1.00 11.66 H new ATOM 237 N LEU A 15 3.182 -9.005 -1.970 1.00 8.29 N ATOM 238 CA LEU A 15 3.276 -8.334 -3.272 1.00 9.03 C ATOM 239 C LEU A 15 4.709 -8.380 -3.734 1.00 8.59 C ATOM 240 O LEU A 15 5.665 -8.677 -3.042 1.00 7.79 O ATOM 241 CB LEU A 15 2.789 -6.906 -3.231 1.00 11.08 C ATOM 242 CG LEU A 15 1.339 -6.757 -2.775 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.959 -5.242 -2.699 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.311 -7.522 -3.671 1.00 15.27 C ATOM 0 H LEU A 15 3.814 -8.613 -1.272 1.00 8.29 H new ATOM 0 HA LEU A 15 2.627 -8.861 -3.971 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.430 -6.333 -2.561 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.894 -6.469 -4.224 1.00 11.08 H new ATOM 0 HG LEU A 15 1.280 -7.215 -1.788 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.076 -5.142 -2.373 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.613 -4.738 -1.988 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.075 -4.788 -3.683 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.696 -7.367 -3.283 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.368 -7.146 -4.692 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.543 -8.587 -3.663 1.00 15.27 H new ATOM 256 N GLU A 16 4.905 -8.088 -4.999 1.00 11.04 N ATOM 257 CA GLU A 16 6.208 -7.983 -5.555 1.00 11.50 C ATOM 258 C GLU A 16 6.381 -6.615 -6.140 1.00 10.13 C ATOM 259 O GLU A 16 5.572 -6.043 -6.916 1.00 9.83 O ATOM 260 CB GLU A 16 6.300 -9.014 -6.703 1.00 17.22 C ATOM 261 CG GLU A 16 7.650 -9.338 -7.356 1.00 23.33 C ATOM 262 CD GLU A 16 8.799 -9.556 -6.379 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.724 -10.542 -5.633 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.802 -8.785 -6.383 1.00 28.90 O ATOM 0 H GLU A 16 4.151 -7.918 -5.665 1.00 11.04 H new ATOM 0 HA GLU A 16 6.969 -8.160 -4.795 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.892 -9.952 -6.326 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.634 -8.673 -7.495 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.536 -10.234 -7.966 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.915 -8.524 -8.031 1.00 23.33 H new ATOM 271 N VAL A 17 7.439 -5.958 -5.623 1.00 8.99 N ATOM 272 CA VAL A 17 7.742 -4.542 -5.919 1.00 8.85 C ATOM 273 C VAL A 17 9.241 -4.319 -6.128 1.00 8.04 C ATOM 274 O VAL A 17 10.059 -5.192 -5.825 1.00 8.99 O ATOM 275 CB VAL A 17 7.420 -3.577 -4.747 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.880 -3.456 -4.584 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.935 -4.156 -3.375 1.00 10.54 C ATOM 0 H VAL A 17 8.108 -6.394 -4.988 1.00 8.99 H new ATOM 0 HA VAL A 17 7.132 -4.337 -6.799 1.00 8.85 H new ATOM 0 HB VAL A 17 7.898 -2.625 -4.977 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.653 -2.778 -3.761 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.446 -3.066 -5.505 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.458 -4.438 -4.372 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.695 -3.458 -2.573 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.452 -5.113 -3.180 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.015 -4.297 -3.422 1.00 10.54 H new ATOM 287 N GLU A 18 9.568 -3.155 -6.747 1.00 7.29 N ATOM 288 CA GLU A 18 10.947 -2.623 -6.798 1.00 7.08 C ATOM 289 C GLU A 18 11.025 -1.322 -5.939 1.00 6.45 C ATOM 290 O GLU A 18 9.959 -0.752 -5.768 1.00 5.28 O ATOM 291 CB GLU A 18 11.581 -2.451 -8.246 1.00 10.28 C ATOM 292 CG GLU A 18 11.793 -3.789 -9.000 1.00 12.65 C ATOM 293 CD GLU A 18 12.712 -4.718 -8.226 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.754 -4.205 -7.722 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.351 -5.925 -8.123 1.00 14.33 O ATOM 0 H GLU A 18 8.884 -2.565 -7.221 1.00 7.29 H new ATOM 0 HA GLU A 18 11.587 -3.393 -6.367 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.933 -1.808 -8.842 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.540 -1.941 -8.154 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.831 -4.276 -9.160 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.217 -3.591 -9.984 1.00 12.65 H new ATOM 302 N PRO A 19 12.170 -0.828 -5.423 1.00 7.24 N ATOM 303 CA PRO A 19 12.198 0.407 -4.663 1.00 7.07 C ATOM 304 C PRO A 19 11.692 1.622 -5.418 1.00 6.65 C ATOM 305 O PRO A 19 11.199 2.588 -4.799 1.00 6.37 O ATOM 306 CB PRO A 19 13.677 0.465 -4.247 1.00 7.61 C ATOM 307 CG PRO A 19 14.111 -0.968 -4.064 1.00 8.16 C ATOM 308 CD PRO A 19 13.391 -1.648 -5.243 1.00 7.49 C ATOM 0 HA PRO A 19 11.511 0.422 -3.817 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.278 0.961 -5.009 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.801 1.032 -3.324 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.194 -1.081 -4.122 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.799 -1.373 -3.101 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.008 -1.652 -6.142 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.147 -2.687 -5.019 1.00 7.49 H new ATOM 316 N SER A 20 11.845 1.685 -6.770 1.00 6.80 N ATOM 317 CA SER A 20 11.433 2.843 -7.585 1.00 6.28 C ATOM 318 C SER A 20 10.019 2.846 -8.031 1.00 8.45 C ATOM 319 O SER A 20 9.562 3.850 -8.647 1.00 7.26 O ATOM 320 CB SER A 20 12.328 2.876 -8.822 1.00 8.57 C ATOM 321 OG SER A 20 13.752 2.919 -8.455 1.00 11.13 O ATOM 0 H SER A 20 12.258 0.930 -7.317 1.00 6.80 H new ATOM 0 HA SER A 20 11.534 3.718 -6.943 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.136 1.996 -9.435 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.081 3.747 -9.428 1.00 8.57 H new ATOM 0 HG SER A 20 14.299 2.938 -9.268 1.00 11.13 H new ATOM 327 N ASP A 21 9.206 1.834 -7.585 1.00 7.50 N ATOM 328 CA ASP A 21 7.785 1.775 -7.714 1.00 7.70 C ATOM 329 C ASP A 21 7.231 2.773 -6.737 1.00 7.08 C ATOM 330 O ASP A 21 7.784 3.056 -5.677 1.00 8.11 O ATOM 331 CB ASP A 21 7.237 0.391 -7.366 1.00 11.00 C ATOM 332 CG ASP A 21 7.454 -0.630 -8.479 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.810 -0.221 -9.577 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.060 -1.852 -8.405 1.00 18.03 O ATOM 0 H ASP A 21 9.584 1.016 -7.108 1.00 7.50 H new ATOM 0 HA ASP A 21 7.500 1.988 -8.744 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.716 0.035 -6.454 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.170 0.470 -7.155 1.00 11.00 H new ATOM 339 N THR A 22 6.058 3.349 -7.118 1.00 5.37 N ATOM 340 CA THR A 22 5.363 4.325 -6.312 1.00 6.01 C ATOM 341 C THR A 22 4.325 3.579 -5.535 1.00 8.01 C ATOM 342 O THR A 22 3.997 2.423 -5.790 1.00 8.11 O ATOM 343 CB THR A 22 4.730 5.379 -7.182 1.00 8.92 C ATOM 344 OG1 THR A 22 4.015 4.895 -8.315 1.00 10.22 O ATOM 345 CG2 THR A 22 5.840 6.237 -7.746 1.00 9.65 C ATOM 0 H THR A 22 5.588 3.133 -7.997 1.00 5.37 H new ATOM 0 HA THR A 22 6.051 4.841 -5.642 1.00 6.01 H new ATOM 0 HB THR A 22 4.018 5.894 -6.537 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.641 5.651 -8.814 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.413 7.012 -8.382 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.392 6.702 -6.929 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.516 5.617 -8.334 1.00 9.65 H new ATOM 353 N ILE A 23 3.720 4.247 -4.553 1.00 8.32 N ATOM 354 CA ILE A 23 2.586 3.822 -3.729 1.00 9.92 C ATOM 355 C ILE A 23 1.311 3.621 -4.556 1.00 10.01 C ATOM 356 O ILE A 23 0.529 2.729 -4.289 1.00 8.71 O ATOM 357 CB ILE A 23 2.355 4.798 -2.584 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.637 5.138 -1.697 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.169 4.405 -1.763 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.282 3.992 -0.968 1.00 12.30 C ATOM 0 H ILE A 23 4.037 5.180 -4.290 1.00 8.32 H new ATOM 0 HA ILE A 23 2.840 2.851 -3.304 1.00 9.92 H new ATOM 0 HB ILE A 23 2.132 5.748 -3.069 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.386 5.593 -2.344 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.351 5.890 -0.962 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.032 5.123 -0.954 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.279 4.393 -2.392 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.330 3.412 -1.343 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.140 4.357 -0.404 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.561 3.544 -0.284 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.613 3.243 -1.688 1.00 12.30 H new ATOM 372 N GLU A 24 1.120 4.403 -5.620 1.00 9.54 N ATOM 373 CA GLU A 24 0.038 4.162 -6.519 1.00 11.81 C ATOM 374 C GLU A 24 0.185 2.819 -7.273 1.00 11.14 C ATOM 375 O GLU A 24 -0.846 2.238 -7.573 1.00 10.62 O ATOM 376 CB GLU A 24 -0.177 5.362 -7.548 1.00 19.24 C ATOM 377 CG GLU A 24 -1.515 5.181 -8.345 1.00 27.76 C ATOM 378 CD GLU A 24 -1.876 6.396 -9.124 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.963 7.479 -8.512 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.089 6.395 -10.411 1.00 36.51 O ATOM 0 H GLU A 24 1.709 5.200 -5.862 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.854 4.096 -5.895 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.195 6.310 -7.010 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.662 5.406 -8.243 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.420 4.332 -9.023 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.321 4.945 -7.650 1.00 27.76 H new ATOM 387 N ASN A 25 1.412 2.385 -7.550 1.00 9.43 N ATOM 388 CA ASN A 25 1.758 1.073 -8.127 1.00 10.96 C ATOM 389 C ASN A 25 1.442 -0.064 -7.127 1.00 9.68 C ATOM 390 O ASN A 25 0.842 -1.056 -7.490 1.00 9.33 O ATOM 391 CB ASN A 25 3.186 0.909 -8.581 1.00 16.78 C ATOM 392 CG ASN A 25 3.760 1.873 -9.562 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.926 2.164 -9.453 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.011 2.337 -10.592 1.00 24.70 N ATOM 0 H ASN A 25 2.236 2.960 -7.373 1.00 9.43 H new ATOM 0 HA ASN A 25 1.140 1.017 -9.023 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.816 0.934 -7.692 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.280 -0.088 -9.010 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.431 2.945 -11.295 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.027 2.078 -10.664 1.00 24.70 H new ATOM 401 N VAL A 26 1.779 0.127 -5.830 1.00 6.52 N ATOM 402 CA VAL A 26 1.330 -0.813 -4.847 1.00 5.53 C ATOM 403 C VAL A 26 -0.217 -0.948 -4.722 1.00 4.42 C ATOM 404 O VAL A 26 -0.771 -2.048 -4.696 1.00 3.40 O ATOM 405 CB VAL A 26 1.909 -0.417 -3.554 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.429 -1.348 -2.381 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.478 -0.601 -3.553 1.00 8.12 C ATOM 0 H VAL A 26 2.340 0.901 -5.475 1.00 6.52 H new ATOM 0 HA VAL A 26 1.666 -1.799 -5.168 1.00 5.53 H new ATOM 0 HB VAL A 26 1.597 0.618 -3.414 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.882 -1.018 -1.446 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.343 -1.297 -2.297 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.729 -2.376 -2.586 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.879 -0.301 -2.585 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.722 -1.647 -3.738 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.917 0.018 -4.335 1.00 8.12 H new ATOM 417 N LYS A 27 -0.900 0.165 -4.779 1.00 2.64 N ATOM 418 CA LYS A 27 -2.394 0.162 -4.886 1.00 4.14 C ATOM 419 C LYS A 27 -3.086 -0.468 -6.109 1.00 5.58 C ATOM 420 O LYS A 27 -4.165 -1.000 -6.029 1.00 4.11 O ATOM 421 CB LYS A 27 -3.064 1.553 -4.662 1.00 3.97 C ATOM 422 CG LYS A 27 -2.735 2.207 -3.329 1.00 7.45 C ATOM 423 CD LYS A 27 -3.221 3.712 -3.250 1.00 9.02 C ATOM 424 CE LYS A 27 -3.039 4.278 -1.821 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.635 5.557 -1.874 1.00 15.47 N ATOM 0 H LYS A 27 -0.480 1.094 -4.756 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.563 -0.529 -4.060 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.758 2.223 -5.466 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.145 1.437 -4.738 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.200 1.637 -2.525 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.658 2.168 -3.166 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.658 4.318 -3.960 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.270 3.775 -3.539 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.523 3.644 -1.078 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.985 4.341 -1.549 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.135 6.200 -1.227 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.576 5.928 -2.844 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.633 5.487 -1.590 1.00 15.47 H new ATOM 439 N ALA A 28 -2.435 -0.356 -7.285 1.00 6.61 N ATOM 440 CA ALA A 28 -2.887 -1.171 -8.468 1.00 7.74 C ATOM 441 C ALA A 28 -2.701 -2.656 -8.241 1.00 9.17 C ATOM 442 O ALA A 28 -3.496 -3.438 -8.720 1.00 11.45 O ATOM 443 CB ALA A 28 -1.871 -0.782 -9.598 1.00 7.68 C ATOM 0 H ALA A 28 -1.634 0.253 -7.454 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.940 -0.982 -8.679 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.115 -1.326 -10.510 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.931 0.290 -9.788 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.860 -1.039 -9.282 1.00 7.68 H new ATOM 449 N LYS A 29 -1.660 -3.080 -7.525 1.00 8.96 N ATOM 450 CA LYS A 29 -1.307 -4.460 -7.199 1.00 7.90 C ATOM 451 C LYS A 29 -2.360 -5.003 -6.265 1.00 6.92 C ATOM 452 O LYS A 29 -2.920 -6.081 -6.499 1.00 6.87 O ATOM 453 CB LYS A 29 0.121 -4.646 -6.623 1.00 10.28 C ATOM 454 CG LYS A 29 1.215 -4.236 -7.610 1.00 14.94 C ATOM 455 CD LYS A 29 2.583 -4.233 -7.042 1.00 19.69 C ATOM 456 CE LYS A 29 3.650 -3.580 -7.925 1.00 22.63 C ATOM 457 NZ LYS A 29 4.368 -4.527 -8.909 1.00 24.98 N ATOM 0 H LYS A 29 -0.993 -2.418 -7.129 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.284 -5.024 -8.131 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.220 -4.056 -5.712 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.262 -5.690 -6.344 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.191 -4.914 -8.463 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.990 -3.239 -7.989 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.561 -3.716 -6.083 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.879 -5.263 -6.842 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.183 -2.777 -8.496 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.398 -3.119 -7.280 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.008 -3.976 -9.517 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.918 -5.230 -8.375 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.663 -5.014 -9.499 1.00 24.98 H new ATOM 471 N ILE A 30 -2.821 -4.217 -5.190 1.00 4.57 N ATOM 472 CA ILE A 30 -3.920 -4.573 -4.265 1.00 5.58 C ATOM 473 C ILE A 30 -5.244 -4.784 -5.064 1.00 7.26 C ATOM 474 O ILE A 30 -6.052 -5.680 -4.897 1.00 9.46 O ATOM 475 CB ILE A 30 -4.094 -3.552 -3.213 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.799 -3.383 -2.403 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.253 -3.733 -2.199 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.468 -4.557 -1.473 1.00 2.00 C ATOM 0 H ILE A 30 -2.407 -3.311 -4.971 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.658 -5.507 -3.768 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.362 -2.675 -3.802 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.969 -3.240 -3.095 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.876 -2.474 -1.806 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.250 -2.904 -1.491 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.203 -3.751 -2.732 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.122 -4.671 -1.660 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.539 -4.350 -0.943 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.275 -4.689 -0.753 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.355 -5.467 -2.062 1.00 2.00 H new ATOM 490 N GLN A 31 -5.578 -3.942 -6.053 1.00 7.06 N ATOM 491 CA GLN A 31 -6.667 -3.980 -6.949 1.00 8.67 C ATOM 492 C GLN A 31 -6.661 -5.222 -7.801 1.00 10.90 C ATOM 493 O GLN A 31 -7.698 -5.812 -8.071 1.00 9.63 O ATOM 494 CB GLN A 31 -6.910 -2.706 -7.828 1.00 9.12 C ATOM 495 CG GLN A 31 -8.165 -2.789 -8.789 1.00 10.76 C ATOM 496 CD GLN A 31 -8.380 -1.578 -9.612 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.398 -0.854 -9.940 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.632 -1.319 -10.035 1.00 14.76 N ATOM 0 H GLN A 31 -4.994 -3.126 -6.238 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.521 -4.001 -6.272 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.031 -1.846 -7.170 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.020 -2.523 -8.431 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.046 -3.647 -9.450 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.057 -2.970 -8.189 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.402 -1.925 -9.751 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.810 -0.517 -10.640 1.00 14.76 H new ATOM 507 N ASP A 32 -5.495 -5.601 -8.398 1.00 10.93 N ATOM 508 CA ASP A 32 -5.288 -6.810 -9.174 1.00 14.01 C ATOM 509 C ASP A 32 -5.565 -8.047 -8.340 1.00 14.04 C ATOM 510 O ASP A 32 -6.282 -8.973 -8.798 1.00 13.39 O ATOM 511 CB ASP A 32 -3.853 -6.815 -9.734 1.00 18.01 C ATOM 512 CG ASP A 32 -3.760 -7.891 -10.785 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.042 -7.514 -11.979 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.243 -9.025 -10.577 1.00 26.29 O ATOM 0 H ASP A 32 -4.651 -5.032 -8.335 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.990 -6.827 -10.008 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.609 -5.843 -10.163 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.134 -7.001 -8.936 1.00 18.01 H new ATOM 519 N LYS A 33 -5.046 -8.156 -7.088 1.00 14.22 N ATOM 520 CA LYS A 33 -5.376 -9.215 -6.144 1.00 14.00 C ATOM 521 C LYS A 33 -6.777 -9.296 -5.666 1.00 12.37 C ATOM 522 O LYS A 33 -7.552 -10.145 -6.101 1.00 12.17 O ATOM 523 CB LYS A 33 -4.447 -9.188 -4.876 1.00 18.62 C ATOM 524 CG LYS A 33 -2.934 -9.283 -5.250 1.00 24.00 C ATOM 525 CD LYS A 33 -2.518 -10.676 -5.710 1.00 27.61 C ATOM 526 CE LYS A 33 -0.988 -10.782 -5.919 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.611 -12.159 -6.215 1.00 30.06 N ATOM 0 H LYS A 33 -4.373 -7.486 -6.715 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.213 -10.099 -6.760 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.624 -8.269 -4.318 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.709 -10.016 -4.218 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.716 -8.565 -6.041 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.334 -8.998 -4.386 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.835 -11.412 -4.971 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.029 -10.918 -6.642 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.680 -10.130 -6.736 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.468 -10.440 -5.025 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.418 -12.215 -6.353 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.888 -12.773 -5.423 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.094 -12.473 -7.081 1.00 30.06 H new ATOM 541 N GLU A 34 -7.235 -8.234 -4.936 1.00 10.11 N ATOM 542 CA GLU A 34 -8.545 -8.194 -4.245 1.00 10.07 C ATOM 543 C GLU A 34 -9.707 -7.386 -4.830 1.00 9.32 C ATOM 544 O GLU A 34 -10.790 -7.239 -4.248 1.00 11.61 O ATOM 545 CB GLU A 34 -8.268 -7.525 -2.872 1.00 14.77 C ATOM 546 CG GLU A 34 -7.468 -8.447 -1.872 1.00 18.75 C ATOM 547 CD GLU A 34 -8.066 -9.847 -1.696 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.800 -10.793 -2.462 1.00 25.19 O ATOM 549 OE2 GLU A 34 -8.848 -10.013 -0.722 1.00 21.95 O ATOM 0 H GLU A 34 -6.693 -7.378 -4.815 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.883 -9.230 -4.285 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.707 -6.604 -3.032 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.217 -7.245 -2.415 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.442 -8.544 -2.226 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.424 -7.957 -0.899 1.00 18.75 H new ATOM 556 N GLY A 35 -9.525 -6.791 -6.026 1.00 7.22 N ATOM 557 CA GLY A 35 -10.609 -5.987 -6.634 1.00 6.29 C ATOM 558 C GLY A 35 -10.857 -4.549 -6.200 1.00 6.93 C ATOM 559 O GLY A 35 -11.852 -4.006 -6.631 1.00 7.41 O ATOM 0 H GLY A 35 -8.668 -6.847 -6.577 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.429 -5.969 -7.709 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.539 -6.533 -6.475 1.00 6.29 H new ATOM 563 N ILE A 36 -10.012 -3.973 -5.327 1.00 5.86 N ATOM 564 CA ILE A 36 -10.258 -2.667 -4.648 1.00 6.07 C ATOM 565 C ILE A 36 -9.606 -1.451 -5.376 1.00 6.36 C ATOM 566 O ILE A 36 -8.433 -1.435 -5.349 1.00 6.18 O ATOM 567 CB ILE A 36 -9.670 -2.738 -3.214 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.192 -3.949 -2.442 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.891 -1.396 -2.486 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.519 -4.179 -1.091 1.00 9.49 C ATOM 0 H ILE A 36 -9.124 -4.399 -5.063 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.336 -2.508 -4.651 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.593 -2.892 -3.280 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.264 -3.828 -2.284 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.059 -4.840 -3.056 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.475 -1.455 -1.480 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.395 -0.597 -3.037 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.959 -1.187 -2.425 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.952 -5.058 -0.614 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.450 -4.335 -1.239 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.674 -3.308 -0.454 1.00 9.49 H new ATOM 582 N PRO A 37 -10.301 -0.489 -5.972 1.00 8.65 N ATOM 583 CA PRO A 37 -9.693 0.758 -6.532 1.00 9.18 C ATOM 584 C PRO A 37 -8.620 1.514 -5.765 1.00 9.85 C ATOM 585 O PRO A 37 -8.844 1.730 -4.577 1.00 8.51 O ATOM 586 CB PRO A 37 -10.878 1.614 -6.765 1.00 11.42 C ATOM 587 CG PRO A 37 -12.047 0.650 -7.050 1.00 9.27 C ATOM 588 CD PRO A 37 -11.728 -0.547 -6.174 1.00 8.33 C ATOM 0 HA PRO A 37 -9.094 0.468 -7.395 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.088 2.236 -5.895 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.714 2.288 -7.606 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.008 1.094 -6.791 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.096 0.376 -8.104 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.264 -0.497 -5.226 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.021 -1.479 -6.657 1.00 8.33 H new ATOM 596 N PRO A 38 -7.517 2.040 -6.374 1.00 8.71 N ATOM 597 CA PRO A 38 -6.546 2.904 -5.782 1.00 9.08 C ATOM 598 C PRO A 38 -7.134 4.094 -4.940 1.00 9.28 C ATOM 599 O PRO A 38 -6.737 4.257 -3.783 1.00 6.50 O ATOM 600 CB PRO A 38 -5.630 3.380 -6.939 1.00 10.31 C ATOM 601 CG PRO A 38 -5.686 2.200 -7.962 1.00 10.81 C ATOM 602 CD PRO A 38 -7.106 1.798 -7.772 1.00 12.00 C ATOM 0 HA PRO A 38 -5.987 2.350 -5.028 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.991 4.310 -7.379 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.612 3.564 -6.595 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.470 2.516 -8.983 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.986 1.400 -7.722 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.746 2.362 -8.451 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.230 0.744 -8.019 1.00 12.00 H new ATOM 610 N ASP A 39 -8.157 4.841 -5.434 1.00 11.20 N ATOM 611 CA ASP A 39 -8.762 5.936 -4.680 1.00 14.96 C ATOM 612 C ASP A 39 -9.741 5.476 -3.624 1.00 13.99 C ATOM 613 O ASP A 39 -10.498 6.252 -3.084 1.00 13.75 O ATOM 614 CB ASP A 39 -9.378 6.956 -5.669 1.00 24.16 C ATOM 615 CG ASP A 39 -8.386 7.462 -6.686 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.627 8.446 -6.417 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.232 6.943 -7.829 1.00 35.55 O ATOM 0 H ASP A 39 -8.570 4.692 -6.355 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.974 6.429 -4.111 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.216 6.491 -6.187 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.779 7.801 -5.109 1.00 24.16 H new ATOM 622 N GLN A 40 -9.895 4.138 -3.325 1.00 11.60 N ATOM 623 CA GLN A 40 -10.595 3.608 -2.160 1.00 10.76 C ATOM 624 C GLN A 40 -9.548 3.165 -1.153 1.00 8.01 C ATOM 625 O GLN A 40 -9.936 2.926 -0.035 1.00 8.96 O ATOM 626 CB GLN A 40 -11.479 2.451 -2.657 1.00 11.14 C ATOM 627 CG GLN A 40 -12.415 1.967 -1.560 1.00 14.85 C ATOM 628 CD GLN A 40 -13.339 0.794 -1.974 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.153 -0.026 -2.914 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.424 0.644 -1.147 1.00 18.16 N ATOM 0 H GLN A 40 -9.515 3.403 -3.922 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.235 4.340 -1.667 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.062 2.778 -3.518 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.850 1.627 -2.992 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.819 1.657 -0.702 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.034 2.803 -1.233 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.580 1.304 -0.385 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.075 -0.128 -1.294 1.00 18.16 H new ATOM 639 N GLN A 41 -8.258 3.147 -1.511 1.00 6.52 N ATOM 640 CA GLN A 41 -7.226 2.625 -0.638 1.00 3.87 C ATOM 641 C GLN A 41 -6.498 3.722 0.221 1.00 4.79 C ATOM 642 O GLN A 41 -6.058 4.766 -0.307 1.00 6.34 O ATOM 643 CB GLN A 41 -6.185 1.852 -1.455 1.00 4.20 C ATOM 644 CG GLN A 41 -6.758 0.527 -2.001 1.00 3.20 C ATOM 645 CD GLN A 41 -5.667 -0.159 -2.783 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.518 -0.141 -2.274 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.914 -0.706 -3.982 1.00 7.13 N ATOM 0 H GLN A 41 -7.913 3.492 -2.407 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.738 1.966 0.063 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.842 2.470 -2.285 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.315 1.643 -0.832 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.099 -0.108 -1.183 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.622 0.718 -2.637 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.861 -0.700 -4.360 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.155 -1.128 -4.516 1.00 7.13 H new ATOM 656 N ARG A 42 -6.364 3.575 1.509 1.00 5.73 N ATOM 657 CA ARG A 42 -5.496 4.432 2.303 1.00 6.97 C ATOM 658 C ARG A 42 -4.404 3.465 2.775 1.00 7.15 C ATOM 659 O ARG A 42 -4.664 2.592 3.634 1.00 7.33 O ATOM 660 CB ARG A 42 -6.160 5.115 3.497 1.00 13.23 C ATOM 661 CG ARG A 42 -6.971 6.344 3.029 1.00 21.27 C ATOM 662 CD ARG A 42 -7.175 7.183 4.249 1.00 26.14 C ATOM 663 NE ARG A 42 -7.770 8.501 3.776 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.587 9.307 4.476 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.979 9.122 5.705 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.896 10.489 3.894 1.00 36.39 N ATOM 0 H ARG A 42 -6.850 2.859 2.049 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.147 5.276 1.708 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.816 4.411 4.009 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.401 5.424 4.216 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.434 6.897 2.259 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.925 6.042 2.597 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.843 6.687 4.953 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.231 7.348 4.768 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.524 8.803 2.833 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.662 8.303 6.224 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.603 9.796 6.148 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.514 10.722 2.977 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.511 11.147 4.372 1.00 36.39 H new ATOM 680 N LEU A 43 -3.188 3.728 2.264 1.00 4.65 N ATOM 681 CA LEU A 43 -2.091 2.935 2.720 1.00 3.51 C ATOM 682 C LEU A 43 -1.280 3.581 3.843 1.00 5.56 C ATOM 683 O LEU A 43 -1.299 4.820 3.968 1.00 4.19 O ATOM 684 CB LEU A 43 -1.138 2.471 1.584 1.00 3.74 C ATOM 685 CG LEU A 43 -1.686 1.403 0.607 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.665 1.095 -0.513 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.902 0.053 1.379 1.00 6.41 C ATOM 0 H LEU A 43 -2.970 4.447 1.574 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.580 2.052 3.131 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.850 3.347 1.003 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.230 2.079 2.041 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.613 1.793 0.186 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.077 0.341 -1.184 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.455 2.005 -1.075 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.258 0.721 -0.071 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.288 -0.701 0.693 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.952 -0.285 1.793 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.616 0.207 2.188 1.00 6.41 H new ATOM 699 N ILE A 44 -0.694 2.810 4.729 1.00 4.58 N ATOM 700 CA ILE A 44 -0.027 3.133 5.973 1.00 5.55 C ATOM 701 C ILE A 44 1.205 2.264 6.155 1.00 5.46 C ATOM 702 O ILE A 44 1.241 1.106 5.927 1.00 6.04 O ATOM 703 CB ILE A 44 -0.948 2.931 7.159 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.177 3.873 7.088 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.183 3.264 8.444 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.229 3.421 8.099 1.00 13.90 C ATOM 0 H ILE A 44 -0.671 1.802 4.573 1.00 4.58 H new ATOM 0 HA ILE A 44 0.264 4.182 5.924 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.288 1.895 7.148 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.874 4.899 7.298 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.597 3.864 6.082 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.837 3.122 9.304 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.682 2.607 8.533 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.151 4.301 8.410 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.092 4.085 8.047 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.540 2.402 7.869 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.806 3.453 9.103 1.00 13.90 H new ATOM 718 N PHE A 45 2.344 2.912 6.506 1.00 6.75 N ATOM 719 CA PHE A 45 3.649 2.284 6.922 1.00 4.70 C ATOM 720 C PHE A 45 3.987 2.733 8.370 1.00 6.34 C ATOM 721 O PHE A 45 4.385 3.865 8.598 1.00 5.45 O ATOM 722 CB PHE A 45 4.798 2.553 5.939 1.00 5.51 C ATOM 723 CG PHE A 45 6.124 1.989 6.351 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.325 0.577 6.466 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.158 2.842 6.753 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.615 0.047 6.657 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.393 2.304 7.176 1.00 6.64 C ATOM 728 CZ PHE A 45 8.628 0.944 7.033 1.00 6.84 C ATOM 0 H PHE A 45 2.393 3.931 6.511 1.00 6.75 H new ATOM 0 HA PHE A 45 3.527 1.201 6.902 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.530 2.140 4.967 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.902 3.630 5.810 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.477 -0.090 6.406 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.011 3.912 6.740 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.817 -1.005 6.520 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.148 2.945 7.607 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.622 0.563 7.217 1.00 6.84 H new ATOM 738 N ALA A 46 3.970 1.775 9.321 1.00 6.53 N ATOM 739 CA ALA A 46 4.467 2.028 10.653 1.00 7.15 C ATOM 740 C ALA A 46 3.825 3.290 11.321 1.00 9.00 C ATOM 741 O ALA A 46 4.516 4.133 11.941 1.00 11.15 O ATOM 742 CB ALA A 46 6.008 2.072 10.652 1.00 8.99 C ATOM 0 H ALA A 46 3.616 0.830 9.174 1.00 6.53 H new ATOM 0 HA ALA A 46 4.156 1.193 11.281 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.367 2.264 11.663 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.399 1.116 10.303 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.349 2.867 9.989 1.00 8.99 H new ATOM 748 N GLY A 47 2.465 3.453 11.192 1.00 9.35 N ATOM 749 CA GLY A 47 1.696 4.572 11.813 1.00 11.68 C ATOM 750 C GLY A 47 1.726 5.808 10.985 1.00 11.14 C ATOM 751 O GLY A 47 1.300 6.860 11.481 1.00 13.93 O ATOM 0 H GLY A 47 1.881 2.811 10.656 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.662 4.261 11.960 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.107 4.788 12.799 1.00 11.68 H new ATOM 755 N LYS A 48 2.232 5.828 9.738 1.00 10.47 N ATOM 756 CA LYS A 48 2.405 7.002 8.836 1.00 8.82 C ATOM 757 C LYS A 48 1.611 6.709 7.583 1.00 7.68 C ATOM 758 O LYS A 48 1.839 5.728 6.914 1.00 6.47 O ATOM 759 CB LYS A 48 3.881 7.122 8.306 1.00 9.74 C ATOM 760 CG LYS A 48 4.293 8.298 7.428 1.00 14.14 C ATOM 761 CD LYS A 48 5.784 8.351 7.062 1.00 16.32 C ATOM 762 CE LYS A 48 6.623 8.700 8.357 1.00 20.04 C ATOM 763 NZ LYS A 48 8.037 8.548 8.159 1.00 23.92 N ATOM 0 H LYS A 48 2.556 4.968 9.295 1.00 10.47 H new ATOM 0 HA LYS A 48 2.112 7.895 9.389 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.537 7.125 9.177 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.098 6.212 7.747 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.710 8.265 6.507 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.028 9.223 7.940 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.105 7.393 6.653 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.955 9.101 6.290 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.411 9.726 8.657 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.304 8.056 9.176 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.538 8.789 9.038 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.247 7.563 7.899 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.351 9.182 7.396 1.00 23.92 H new ATOM 777 N GLN A 49 0.625 7.571 7.278 1.00 8.89 N ATOM 778 CA GLN A 49 -0.197 7.454 6.128 1.00 7.18 C ATOM 779 C GLN A 49 0.686 7.713 4.961 1.00 8.23 C ATOM 780 O GLN A 49 1.572 8.578 4.940 1.00 9.70 O ATOM 781 CB GLN A 49 -1.430 8.363 5.940 1.00 11.67 C ATOM 782 CG GLN A 49 -2.505 8.084 7.089 1.00 15.82 C ATOM 783 CD GLN A 49 -3.736 8.999 6.970 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.745 8.691 6.331 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.585 10.216 7.467 1.00 20.67 N ATOM 0 H GLN A 49 0.397 8.378 7.858 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.636 6.463 6.241 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.126 9.409 5.964 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.877 8.183 4.962 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.823 7.043 7.041 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.039 8.230 8.063 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.743 10.451 7.993 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.310 10.919 7.324 1.00 20.67 H new ATOM 794 N LEU A 50 0.476 7.033 3.826 1.00 6.51 N ATOM 795 CA LEU A 50 1.293 7.147 2.682 1.00 7.41 C ATOM 796 C LEU A 50 0.632 7.894 1.606 1.00 8.27 C ATOM 797 O LEU A 50 -0.601 7.953 1.479 1.00 8.34 O ATOM 798 CB LEU A 50 1.772 5.786 2.094 1.00 7.13 C ATOM 799 CG LEU A 50 2.389 4.831 3.135 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.865 3.619 2.363 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.462 5.495 4.004 1.00 9.11 C ATOM 0 H LEU A 50 -0.297 6.378 3.708 1.00 6.51 H new ATOM 0 HA LEU A 50 2.168 7.686 3.045 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.926 5.290 1.619 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.508 5.979 1.313 1.00 7.13 H new ATOM 0 HG LEU A 50 1.651 4.528 3.877 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.314 2.903 3.051 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.019 3.154 1.857 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.605 3.926 1.624 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.855 4.769 4.715 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.271 5.857 3.370 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.024 6.333 4.546 1.00 9.11 H new ATOM 813 N GLU A 51 1.385 8.480 0.614 1.00 9.43 N ATOM 814 CA GLU A 51 0.885 9.262 -0.485 1.00 11.90 C ATOM 815 C GLU A 51 1.400 8.742 -1.814 1.00 11.49 C ATOM 816 O GLU A 51 2.564 8.300 -2.046 1.00 9.88 O ATOM 817 CB GLU A 51 1.182 10.768 -0.410 1.00 16.56 C ATOM 818 CG GLU A 51 0.573 11.417 0.891 1.00 26.06 C ATOM 819 CD GLU A 51 0.670 12.913 0.908 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.071 13.498 0.005 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.388 13.481 1.757 1.00 33.44 O ATOM 0 H GLU A 51 2.401 8.393 0.593 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.196 9.147 -0.407 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.260 10.928 -0.426 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.773 11.264 -1.290 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.474 11.127 0.978 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.088 11.016 1.764 1.00 26.06 H new ATOM 828 N ASP A 52 0.400 8.612 -2.763 1.00 12.71 N ATOM 829 CA ASP A 52 0.413 7.835 -3.986 1.00 16.56 C ATOM 830 C ASP A 52 1.624 8.016 -4.891 1.00 15.83 C ATOM 831 O ASP A 52 2.260 7.026 -5.347 1.00 17.21 O ATOM 832 CB ASP A 52 -0.871 8.250 -4.769 1.00 21.05 C ATOM 833 CG ASP A 52 -2.113 7.815 -4.040 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.347 8.411 -2.961 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.778 6.853 -4.537 1.00 28.37 O ATOM 0 H ASP A 52 -0.488 9.101 -2.647 1.00 12.71 H new ATOM 0 HA ASP A 52 0.455 6.784 -3.698 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.885 9.331 -4.904 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.854 7.804 -5.764 1.00 21.05 H new ATOM 840 N GLY A 53 2.002 9.279 -5.197 1.00 15.00 N ATOM 841 CA GLY A 53 2.998 9.658 -6.216 1.00 11.77 C ATOM 842 C GLY A 53 4.423 9.601 -5.685 1.00 11.10 C ATOM 843 O GLY A 53 5.287 9.851 -6.527 1.00 11.25 O ATOM 0 H GLY A 53 1.605 10.089 -4.721 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.906 8.993 -7.075 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.785 10.667 -6.570 1.00 11.77 H new ATOM 847 N ARG A 54 4.671 9.263 -4.420 1.00 8.53 N ATOM 848 CA ARG A 54 6.000 9.007 -3.888 1.00 9.05 C ATOM 849 C ARG A 54 6.552 7.579 -4.214 1.00 8.96 C ATOM 850 O ARG A 54 5.723 6.692 -4.429 1.00 11.60 O ATOM 851 CB ARG A 54 5.931 9.211 -2.329 1.00 7.97 C ATOM 852 CG ARG A 54 5.388 10.578 -1.890 1.00 9.62 C ATOM 853 CD ARG A 54 6.270 11.761 -2.170 1.00 12.20 C ATOM 854 NE ARG A 54 5.868 12.922 -1.327 1.00 18.23 N ATOM 855 CZ ARG A 54 6.246 14.175 -1.655 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.072 14.489 -2.638 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.729 15.231 -1.041 1.00 23.38 N ATOM 0 H ARG A 54 3.933 9.158 -3.724 1.00 8.53 H new ATOM 0 HA ARG A 54 6.692 9.701 -4.365 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.303 8.430 -1.900 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.930 9.080 -1.913 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.429 10.741 -2.383 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.193 10.542 -0.818 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.310 11.502 -1.971 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.205 12.030 -3.224 1.00 12.20 H new ATOM 0 HE ARG A 54 5.301 12.768 -0.493 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.477 13.754 -3.218 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.304 15.466 -2.817 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.033 15.104 -0.307 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.028 16.170 -1.303 1.00 23.38 H new ATOM 871 N THR A 55 7.888 7.354 -4.282 1.00 9.05 N ATOM 872 CA THR A 55 8.498 6.011 -4.343 1.00 9.03 C ATOM 873 C THR A 55 8.693 5.389 -3.038 1.00 8.15 C ATOM 874 O THR A 55 8.859 6.031 -1.983 1.00 5.91 O ATOM 875 CB THR A 55 9.804 5.894 -5.129 1.00 11.15 C ATOM 876 OG1 THR A 55 10.911 6.550 -4.486 1.00 11.95 O ATOM 877 CG2 THR A 55 9.683 6.602 -6.502 1.00 11.71 C ATOM 0 H THR A 55 8.574 8.109 -4.296 1.00 9.05 H new ATOM 0 HA THR A 55 7.735 5.471 -4.903 1.00 9.03 H new ATOM 0 HB THR A 55 9.980 4.821 -5.210 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.648 5.914 -4.373 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.623 6.507 -7.045 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.882 6.141 -7.080 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.458 7.657 -6.349 1.00 11.71 H new ATOM 885 N LEU A 56 8.687 4.031 -2.997 1.00 6.91 N ATOM 886 CA LEU A 56 9.075 3.207 -1.799 1.00 8.29 C ATOM 887 C LEU A 56 10.437 3.564 -1.153 1.00 8.05 C ATOM 888 O LEU A 56 10.566 3.768 0.089 1.00 10.17 O ATOM 889 CB LEU A 56 9.142 1.677 -2.172 1.00 6.60 C ATOM 890 CG LEU A 56 7.777 1.064 -2.553 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.935 -0.348 -3.091 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.801 1.085 -1.355 1.00 8.64 C ATOM 0 H LEU A 56 8.411 3.462 -3.798 1.00 6.91 H new ATOM 0 HA LEU A 56 8.293 3.434 -1.074 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.833 1.546 -3.005 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.554 1.125 -1.327 1.00 6.60 H new ATOM 0 HG LEU A 56 7.354 1.680 -3.346 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.956 -0.751 -3.350 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.566 -0.330 -3.979 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.397 -0.978 -2.330 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.849 0.647 -1.654 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.223 0.509 -0.532 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.642 2.114 -1.033 1.00 8.64 H new ATOM 904 N SER A 57 11.491 3.774 -2.049 1.00 8.92 N ATOM 905 CA SER A 57 12.869 4.163 -1.743 1.00 9.00 C ATOM 906 C SER A 57 12.856 5.439 -0.883 1.00 9.44 C ATOM 907 O SER A 57 13.536 5.544 0.178 1.00 10.91 O ATOM 908 CB SER A 57 13.852 4.245 -3.034 1.00 10.32 C ATOM 909 OG SER A 57 13.251 5.087 -3.969 1.00 13.59 O ATOM 0 H SER A 57 11.351 3.659 -3.053 1.00 8.92 H new ATOM 0 HA SER A 57 13.320 3.359 -1.161 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.831 4.629 -2.746 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.011 3.253 -3.458 1.00 10.32 H new ATOM 0 HG SER A 57 13.823 5.157 -4.761 1.00 13.59 H new ATOM 915 N ASP A 58 11.931 6.362 -1.238 1.00 9.11 N ATOM 916 CA ASP A 58 11.759 7.695 -0.669 1.00 7.91 C ATOM 917 C ASP A 58 11.154 7.729 0.720 1.00 9.12 C ATOM 918 O ASP A 58 11.233 8.689 1.461 1.00 8.61 O ATOM 919 CB ASP A 58 10.801 8.424 -1.596 1.00 8.41 C ATOM 920 CG ASP A 58 10.765 9.936 -1.462 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.766 10.692 -1.690 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.578 10.392 -1.366 1.00 11.70 O ATOM 0 H ASP A 58 11.251 6.172 -1.974 1.00 9.11 H new ATOM 0 HA ASP A 58 12.749 8.141 -0.578 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.063 8.177 -2.625 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.796 8.040 -1.422 1.00 8.41 H new ATOM 927 N TYR A 59 10.562 6.591 1.109 1.00 7.97 N ATOM 928 CA TYR A 59 9.949 6.355 2.404 1.00 8.45 C ATOM 929 C TYR A 59 10.801 5.494 3.295 1.00 10.98 C ATOM 930 O TYR A 59 10.497 5.244 4.459 1.00 12.95 O ATOM 931 CB TYR A 59 8.561 5.675 2.243 1.00 7.94 C ATOM 932 CG TYR A 59 7.467 6.705 1.997 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.131 7.602 3.062 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.595 6.693 0.947 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.049 8.472 3.092 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.533 7.619 0.900 1.00 6.52 C ATOM 937 CZ TYR A 59 5.203 8.459 1.925 1.00 6.76 C ATOM 938 OH TYR A 59 4.057 9.285 1.895 1.00 7.63 O ATOM 0 H TYR A 59 10.500 5.779 0.494 1.00 7.97 H new ATOM 0 HA TYR A 59 9.839 7.334 2.870 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.593 4.970 1.413 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.328 5.101 3.140 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.781 7.602 3.924 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.719 5.973 0.151 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.854 9.117 3.936 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.943 7.667 -0.003 1.00 6.52 H new ATOM 0 HH TYR A 59 4.046 9.799 1.061 1.00 7.63 H new ATOM 948 N ASN A 60 11.968 5.065 2.815 1.00 12.38 N ATOM 949 CA ASN A 60 12.895 4.154 3.499 1.00 13.94 C ATOM 950 C ASN A 60 12.283 2.769 3.799 1.00 14.16 C ATOM 951 O ASN A 60 12.539 2.149 4.829 1.00 14.26 O ATOM 952 CB ASN A 60 13.464 4.816 4.741 1.00 19.23 C ATOM 953 CG ASN A 60 14.704 4.154 5.312 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.692 4.008 4.587 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.633 3.711 6.585 1.00 24.09 N ATOM 0 H ASN A 60 12.311 5.354 1.899 1.00 12.38 H new ATOM 0 HA ASN A 60 13.716 3.954 2.811 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.701 5.853 4.505 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.693 4.833 5.511 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.427 3.223 7.000 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.786 3.864 7.132 1.00 24.09 H new ATOM 962 N ILE A 61 11.525 2.203 2.793 1.00 11.08 N ATOM 963 CA ILE A 61 10.858 0.929 2.878 1.00 11.78 C ATOM 964 C ILE A 61 11.794 -0.174 2.382 1.00 13.74 C ATOM 965 O ILE A 61 12.294 -0.224 1.207 1.00 14.60 O ATOM 966 CB ILE A 61 9.485 0.950 2.204 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.593 1.923 3.027 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.789 -0.437 2.428 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.170 2.100 2.435 1.00 11.42 C ATOM 0 H ILE A 61 11.383 2.664 1.895 1.00 11.08 H new ATOM 0 HA ILE A 61 10.633 0.705 3.921 1.00 11.78 H new ATOM 0 HB ILE A 61 9.598 1.208 1.151 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.510 1.553 4.049 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.081 2.896 3.079 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.809 -0.433 1.951 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.402 -1.226 1.992 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.672 -0.617 3.497 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.601 2.791 3.057 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.244 2.499 1.423 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.664 1.135 2.408 1.00 11.42 H new ATOM 981 N GLN A 62 12.147 -1.108 3.278 1.00 13.97 N ATOM 982 CA GLN A 62 13.105 -2.207 3.074 1.00 15.52 C ATOM 983 C GLN A 62 12.401 -3.522 2.800 1.00 13.94 C ATOM 984 O GLN A 62 11.184 -3.647 2.919 1.00 12.15 O ATOM 985 CB GLN A 62 14.060 -2.300 4.353 1.00 19.53 C ATOM 986 CG GLN A 62 14.805 -0.937 4.651 1.00 26.38 C ATOM 987 CD GLN A 62 15.401 -0.966 6.083 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.056 -1.849 6.866 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.299 -0.038 6.458 1.00 32.71 N ATOM 0 H GLN A 62 11.750 -1.118 4.217 1.00 13.97 H new ATOM 0 HA GLN A 62 13.709 -1.999 2.191 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.470 -2.586 5.224 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.798 -3.087 4.196 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.598 -0.778 3.920 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.110 -0.103 4.553 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.581 0.692 5.804 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.698 -0.064 7.396 1.00 32.71 H new ATOM 998 N LYS A 63 13.100 -4.553 2.376 1.00 11.73 N ATOM 999 CA LYS A 63 12.548 -5.918 2.193 1.00 11.97 C ATOM 1000 C LYS A 63 11.885 -6.508 3.441 1.00 10.41 C ATOM 1001 O LYS A 63 12.217 -6.245 4.623 1.00 9.59 O ATOM 1002 CB LYS A 63 13.679 -6.800 1.633 1.00 13.73 C ATOM 1003 CG LYS A 63 14.740 -7.328 2.660 1.00 16.98 C ATOM 1004 CD LYS A 63 15.864 -8.165 1.967 1.00 20.19 C ATOM 1005 CE LYS A 63 15.457 -9.599 1.637 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.605 -10.523 1.293 1.00 25.97 N ATOM 0 H LYS A 63 14.090 -4.485 2.139 1.00 11.73 H new ATOM 0 HA LYS A 63 11.719 -5.871 1.486 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.226 -7.660 1.140 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.204 -6.232 0.865 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.188 -6.484 3.184 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.243 -7.942 3.411 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.162 -7.662 1.047 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.739 -8.187 2.616 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.918 -10.014 2.489 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.761 -9.580 0.798 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.236 -11.472 1.084 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.108 -10.156 0.460 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.261 -10.576 2.098 1.00 25.97 H new ATOM 1020 N GLU A 64 10.810 -7.238 3.147 1.00 10.04 N ATOM 1021 CA GLU A 64 10.031 -7.987 4.161 1.00 10.94 C ATOM 1022 C GLU A 64 9.171 -7.053 5.044 1.00 9.74 C ATOM 1023 O GLU A 64 8.509 -7.591 5.971 1.00 9.42 O ATOM 1024 CB GLU A 64 10.942 -8.957 4.954 1.00 18.31 C ATOM 1025 CG GLU A 64 11.391 -10.215 4.207 1.00 24.16 C ATOM 1026 CD GLU A 64 12.189 -11.065 5.157 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.261 -10.599 5.664 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.796 -12.281 5.374 1.00 31.72 O ATOM 0 H GLU A 64 10.445 -7.334 2.199 1.00 10.04 H new ATOM 0 HA GLU A 64 9.306 -8.615 3.643 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.830 -8.411 5.273 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.414 -9.263 5.857 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.527 -10.767 3.837 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.993 -9.947 3.339 1.00 24.16 H new ATOM 1035 N SER A 65 9.016 -5.729 4.734 1.00 6.85 N ATOM 1036 CA SER A 65 8.226 -4.737 5.408 1.00 6.90 C ATOM 1037 C SER A 65 6.752 -4.982 5.450 1.00 4.72 C ATOM 1038 O SER A 65 6.215 -5.423 4.445 1.00 3.91 O ATOM 1039 CB SER A 65 8.268 -3.403 4.671 1.00 7.28 C ATOM 1040 OG SER A 65 9.563 -2.815 4.762 1.00 10.56 O ATOM 0 H SER A 65 9.498 -5.329 3.929 1.00 6.85 H new ATOM 0 HA SER A 65 8.666 -4.759 6.405 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.004 -3.552 3.624 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.526 -2.726 5.093 1.00 7.28 H new ATOM 0 HG SER A 65 10.132 -3.165 4.045 1.00 10.56 H new ATOM 1046 N THR A 66 6.062 -4.666 6.570 1.00 4.48 N ATOM 1047 CA THR A 66 4.593 -4.751 6.710 1.00 3.80 C ATOM 1048 C THR A 66 4.032 -3.364 6.489 1.00 4.60 C ATOM 1049 O THR A 66 4.480 -2.390 7.127 1.00 5.33 O ATOM 1050 CB THR A 66 4.170 -5.315 8.040 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.695 -6.607 8.255 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.623 -5.473 8.081 1.00 3.40 C ATOM 0 H THR A 66 6.523 -4.338 7.419 1.00 4.48 H new ATOM 0 HA THR A 66 4.198 -5.444 5.967 1.00 3.80 H new ATOM 0 HB THR A 66 4.537 -4.624 8.798 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.400 -6.939 9.129 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.324 -5.882 9.046 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.154 -4.499 7.938 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.305 -6.149 7.287 1.00 3.40 H new ATOM 1060 N LEU A 67 3.011 -3.278 5.565 1.00 4.17 N ATOM 1061 CA LEU A 67 2.190 -2.083 5.285 1.00 3.85 C ATOM 1062 C LEU A 67 0.827 -2.434 5.870 1.00 3.80 C ATOM 1063 O LEU A 67 0.522 -3.605 6.081 1.00 5.54 O ATOM 1064 CB LEU A 67 2.112 -1.905 3.794 1.00 7.18 C ATOM 1065 CG LEU A 67 3.175 -0.980 3.224 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.619 -1.498 3.130 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.820 -0.435 1.807 1.00 11.66 C ATOM 0 H LEU A 67 2.744 -4.075 4.987 1.00 4.17 H new ATOM 0 HA LEU A 67 2.582 -1.157 5.705 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.201 -2.881 3.317 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.128 -1.513 3.536 1.00 7.18 H new ATOM 0 HG LEU A 67 3.159 -0.209 3.994 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.256 -0.723 2.704 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.978 -1.756 4.126 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.648 -2.382 2.493 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.619 0.218 1.458 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.705 -1.269 1.115 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.887 0.127 1.856 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.060 -1.443 6.104 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.399 -1.523 6.585 1.00 4.17 C ATOM 1081 C HIS A 68 -2.354 -0.821 5.553 1.00 5.32 C ATOM 1082 O HIS A 68 -2.141 0.250 5.007 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.529 -0.789 7.919 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.261 -1.579 9.142 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.015 -2.190 9.395 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.011 -1.887 10.193 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.121 -2.890 10.560 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.295 -2.651 11.080 1.00 16.30 N ATOM 0 H HIS A 68 0.204 -0.473 5.932 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.663 -2.573 6.714 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.847 0.061 7.907 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.540 -0.386 7.989 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.037 -1.580 10.330 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.628 -3.541 10.986 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.623 -2.976 11.989 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.406 -1.589 5.266 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.423 -1.185 4.337 1.00 3.97 C ATOM 1098 C LEU A 69 -5.764 -0.881 5.059 1.00 5.07 C ATOM 1099 O LEU A 69 -6.300 -1.621 5.937 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.676 -2.314 3.336 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.752 -2.047 2.244 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.547 -0.780 1.442 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.824 -3.266 1.334 1.00 9.96 C ATOM 0 H LEU A 69 -3.563 -2.508 5.680 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.072 -0.283 3.836 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.735 -2.545 2.838 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.969 -3.204 3.893 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.698 -1.883 2.760 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.346 -0.681 0.707 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.561 0.080 2.111 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.586 -0.825 0.929 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.574 -3.099 0.561 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.852 -3.430 0.868 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.098 -4.143 1.921 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.290 0.324 4.793 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.474 0.937 5.281 1.00 6.26 C ATOM 1117 C VAL A 70 -8.216 1.335 4.086 1.00 9.22 C ATOM 1118 O VAL A 70 -7.645 1.759 3.115 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.169 2.144 6.230 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.349 3.117 6.377 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.739 1.561 7.573 1.00 8.54 C ATOM 0 H VAL A 70 -5.811 0.948 4.144 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.056 0.254 5.900 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.373 2.751 5.798 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.069 3.929 7.048 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.607 3.526 5.400 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.209 2.587 6.787 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.516 2.372 8.267 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.544 0.948 7.978 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.849 0.947 7.435 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.577 1.197 4.104 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.466 1.510 2.993 1.00 16.06 C ATOM 1133 C LEU A 71 -11.165 2.810 3.287 1.00 18.09 C ATOM 1134 O LEU A 71 -11.571 2.979 4.429 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.471 0.351 2.664 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.653 -0.958 2.307 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.651 -1.874 1.573 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.488 -0.727 1.312 1.00 19.57 C ATOM 0 H LEU A 71 -10.077 0.854 4.924 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.868 1.619 2.088 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.124 0.166 3.517 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.111 0.634 1.828 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.227 -1.351 3.230 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.154 -2.803 1.294 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.492 -2.095 2.230 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.013 -1.372 0.676 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.980 -1.672 1.121 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.882 -0.331 0.376 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.781 -0.015 1.738 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.253 3.719 2.276 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.564 5.075 2.553 1.00 25.83 C ATOM 1152 C ARG A 72 -13.019 5.305 2.960 1.00 27.74 C ATOM 1153 O ARG A 72 -13.938 5.233 2.137 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.264 6.015 1.334 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.318 7.476 1.688 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.604 8.375 0.692 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.929 9.785 1.126 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.927 10.779 0.308 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.350 10.818 -0.918 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.488 11.916 0.691 1.00 35.02 N ATOM 0 H ARG A 72 -11.109 3.503 1.290 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.918 5.321 3.396 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.277 5.780 0.936 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.984 5.813 0.541 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.361 7.785 1.759 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.875 7.618 2.674 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.529 8.198 0.703 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.948 8.187 -0.325 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.159 9.956 2.105 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.854 10.001 -1.275 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.411 11.664 -1.484 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.909 11.990 1.617 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.499 12.717 0.060 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.253 5.754 4.236 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.582 6.222 4.733 1.00 30.76 C ATOM 1176 C LEU A 73 -14.787 7.658 4.258 1.00 32.18 C ATOM 1177 O LEU A 73 -13.842 8.451 4.080 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.601 6.212 6.275 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.448 4.834 6.932 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.527 4.877 8.438 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.475 3.793 6.343 1.00 29.11 C ATOM 0 H LEU A 73 -12.521 5.799 4.945 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.367 5.566 4.357 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.799 6.857 6.634 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.539 6.653 6.612 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.440 4.500 6.686 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.411 3.869 8.837 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -13.733 5.515 8.826 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.494 5.278 8.740 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.337 2.829 6.832 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.491 4.146 6.517 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.308 3.683 5.271 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.011 8.071 4.020 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.321 9.453 3.719 1.00 35.33 C ATOM 1195 C ARG A 74 -16.134 10.437 4.894 1.00 36.22 C ATOM 1196 O ARG A 74 -15.756 11.635 4.722 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.777 9.489 3.191 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.092 8.628 2.007 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.610 9.237 0.666 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.304 8.437 -0.393 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.890 8.346 -1.684 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.961 9.112 -2.137 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -18.232 7.304 -2.405 1.00 41.93 N ATOM 0 H ARG A 74 -16.825 7.456 4.029 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.605 9.801 2.975 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.440 9.200 4.006 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.019 10.520 2.934 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.629 7.651 2.143 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.169 8.466 1.959 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.869 10.293 0.596 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.527 9.167 0.567 1.00 39.75 H new ATOM 0 HE ARG A 74 -19.145 7.925 -0.127 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.524 9.800 -1.524 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.662 9.031 -3.109 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.806 6.567 -1.996 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.924 7.231 -3.375 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.448 10.003 6.129 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.222 10.734 7.341 1.00 36.07 C ATOM 1219 C GLY A 75 -14.938 10.249 8.038 1.00 36.16 C ATOM 1220 O GLY A 75 -14.165 9.470 7.438 1.00 36.26 O ATOM 0 H GLY A 75 -16.882 9.094 6.291 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.142 11.798 7.120 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.074 10.611 8.010 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.647 10.832 9.222 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.568 10.356 10.102 1.00 36.19 C ATOM 1226 C GLY A 76 -13.173 11.519 10.955 1.00 36.20 C ATOM 1227 O GLY A 76 -12.214 11.343 11.754 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.833 12.611 10.938 1.00 0.00 O ATOM 0 H GLY A 76 -15.152 11.639 9.588 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.908 9.522 10.716 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.720 9.998 9.518 1.00 36.19 H new TER 1232 GLY A 76