USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=13 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 -59:sc= 1.21 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 133:sc= 1.93 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.954 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -160:sc= 2.38 (180deg=2) USER MOD Single : A 2 GLN : amide:sc=-0.00602 K(o=-0.006,f=-1.9!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 1.25 (180deg=1.25) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.476 K(o=-0.48,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= 1.25 (180deg=1.09) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.371 K(o=-0.37,f=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.519 K(o=-0.52,f=-3.4!) USER MOD Single : A 41 GLN : amide:sc= 0.418 K(o=0.42,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0274 X(o=-0.027,f=-0.016) USER MOD Single : A 59 TYR OH : rot 15:sc= -0.497 USER MOD Single : A 60 ASN : amide:sc=-0.00699 X(o=-0.007,f=-0.0057) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -150:sc= 0.0555 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.206 X(o=-0.21,f=-0.0057) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.465 -7.275 -5.004 1.00 9.67 N ATOM 2 CA MET A 1 11.353 -7.594 -3.577 1.00 10.38 C ATOM 3 C MET A 1 9.944 -7.745 -3.043 1.00 9.62 C ATOM 4 O MET A 1 8.982 -7.133 -3.493 1.00 9.62 O ATOM 5 CB MET A 1 12.079 -6.584 -2.713 1.00 13.77 C ATOM 6 CG MET A 1 11.387 -5.260 -2.351 1.00 16.29 C ATOM 7 SD MET A 1 12.435 -4.292 -1.262 1.00 17.17 S ATOM 8 CE MET A 1 11.367 -2.880 -0.729 1.00 16.11 C ATOM 0 H1 MET A 1 12.417 -7.522 -5.341 1.00 9.67 H new ATOM 0 H2 MET A 1 10.757 -7.819 -5.538 1.00 9.67 H new ATOM 0 H3 MET A 1 11.300 -6.258 -5.146 1.00 9.67 H new ATOM 0 HA MET A 1 11.822 -8.576 -3.514 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.341 -7.082 -1.779 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.014 -6.337 -3.215 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.171 -4.694 -3.257 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.432 -5.461 -1.865 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.929 -2.232 -0.057 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.053 -2.310 -1.604 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.488 -3.264 -0.212 1.00 16.11 H new ATOM 20 N GLN A 2 9.771 -8.533 -2.012 1.00 9.27 N ATOM 21 CA GLN A 2 8.498 -8.823 -1.409 1.00 9.07 C ATOM 22 C GLN A 2 8.118 -7.832 -0.296 1.00 8.72 C ATOM 23 O GLN A 2 8.957 -7.393 0.509 1.00 8.22 O ATOM 24 CB GLN A 2 8.573 -10.290 -0.778 1.00 14.46 C ATOM 25 CG GLN A 2 7.149 -10.885 -0.432 1.00 17.01 C ATOM 26 CD GLN A 2 7.295 -12.349 0.012 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.058 -12.622 0.966 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.548 -13.200 -0.679 1.00 19.49 N ATOM 0 H GLN A 2 10.547 -9.009 -1.552 1.00 9.27 H new ATOM 0 HA GLN A 2 7.737 -8.743 -2.185 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.079 -10.955 -1.478 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.178 -10.260 0.128 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.682 -10.299 0.360 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.496 -10.822 -1.303 1.00 17.01 H new ATOM 0 HE21 GLN A 2 5.961 -12.861 -1.441 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.561 -14.193 -0.448 1.00 19.49 H new ATOM 37 N ILE A 3 6.807 -7.559 -0.127 1.00 5.87 N ATOM 38 CA ILE A 3 6.231 -6.852 1.006 1.00 5.07 C ATOM 39 C ILE A 3 4.901 -7.520 1.313 1.00 4.01 C ATOM 40 O ILE A 3 4.274 -8.212 0.433 1.00 4.61 O ATOM 41 CB ILE A 3 6.008 -5.340 0.815 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.044 -5.064 -0.358 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.369 -4.626 0.601 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.574 -3.604 -0.530 1.00 10.83 C ATOM 0 H ILE A 3 6.104 -7.842 -0.810 1.00 5.87 H new ATOM 0 HA ILE A 3 6.954 -6.917 1.819 1.00 5.07 H new ATOM 0 HB ILE A 3 5.545 -4.941 1.717 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.531 -5.377 -1.282 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.163 -5.694 -0.232 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.202 -3.557 0.467 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.005 -4.787 1.471 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.857 -5.031 -0.285 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.902 -3.537 -1.386 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.050 -3.282 0.370 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.438 -2.961 -0.696 1.00 10.83 H new ATOM 56 N PHE A 4 4.457 -7.214 2.519 1.00 4.55 N ATOM 57 CA PHE A 4 3.305 -7.761 3.256 1.00 4.68 C ATOM 58 C PHE A 4 2.362 -6.664 3.560 1.00 5.30 C ATOM 59 O PHE A 4 2.753 -5.635 4.117 1.00 5.58 O ATOM 60 CB PHE A 4 3.733 -8.424 4.559 1.00 4.83 C ATOM 61 CG PHE A 4 4.419 -9.711 4.211 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.628 -10.894 4.081 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.768 -9.858 4.049 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.235 -12.190 3.888 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.353 -11.025 3.692 1.00 10.61 C ATOM 66 CZ PHE A 4 5.574 -12.276 3.653 1.00 8.90 C ATOM 0 H PHE A 4 4.936 -6.504 3.073 1.00 4.55 H new ATOM 0 HA PHE A 4 2.831 -8.517 2.631 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.404 -7.772 5.118 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.868 -8.611 5.195 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.552 -10.817 4.128 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.400 -8.998 4.214 1.00 8.34 H new ATOM 0 HE1 PHE A 4 3.632 -13.085 3.930 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.401 -11.040 3.433 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.047 -13.225 3.446 1.00 8.90 H new ATOM 76 N VAL A 5 1.098 -6.743 3.177 1.00 4.44 N ATOM 77 CA VAL A 5 0.069 -5.727 3.414 1.00 3.87 C ATOM 78 C VAL A 5 -1.004 -6.274 4.296 1.00 4.93 C ATOM 79 O VAL A 5 -1.606 -7.246 3.857 1.00 6.84 O ATOM 80 CB VAL A 5 -0.478 -5.093 2.120 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.559 -4.008 2.386 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.702 -4.441 1.436 1.00 9.13 C ATOM 0 H VAL A 5 0.739 -7.551 2.669 1.00 4.44 H new ATOM 0 HA VAL A 5 0.544 -4.898 3.939 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.953 -5.868 1.518 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.905 -3.599 1.437 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.400 -4.455 2.917 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.131 -3.209 2.991 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.372 -3.973 0.508 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.130 -3.683 2.092 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.456 -5.196 1.213 1.00 9.13 H new ATOM 92 N LYS A 6 -1.293 -5.704 5.474 1.00 6.04 N ATOM 93 CA LYS A 6 -2.313 -6.244 6.395 1.00 6.12 C ATOM 94 C LYS A 6 -3.538 -5.389 6.411 1.00 6.57 C ATOM 95 O LYS A 6 -3.543 -4.190 6.755 1.00 5.76 O ATOM 96 CB LYS A 6 -1.668 -6.401 7.810 1.00 7.45 C ATOM 97 CG LYS A 6 -0.610 -7.505 7.831 1.00 11.12 C ATOM 98 CD LYS A 6 -0.190 -7.633 9.285 1.00 14.54 C ATOM 99 CE LYS A 6 0.937 -8.626 9.588 1.00 18.84 C ATOM 100 NZ LYS A 6 1.199 -8.701 11.027 1.00 20.55 N ATOM 0 H LYS A 6 -0.832 -4.861 5.817 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.645 -7.224 6.053 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.214 -5.456 8.110 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.445 -6.627 8.541 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.015 -8.444 7.455 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.239 -7.248 7.198 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.118 -6.649 9.639 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.064 -7.922 9.868 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.667 -9.613 9.212 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.844 -8.323 9.065 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.966 -9.380 11.205 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.478 -7.763 11.378 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.339 -9.013 11.521 1.00 20.55 H new ATOM 114 N THR A 7 -4.680 -6.045 6.252 1.00 7.41 N ATOM 115 CA THR A 7 -5.951 -5.359 6.441 1.00 7.48 C ATOM 116 C THR A 7 -6.354 -5.311 7.925 1.00 8.75 C ATOM 117 O THR A 7 -5.687 -5.907 8.731 1.00 8.58 O ATOM 118 CB THR A 7 -7.090 -5.943 5.603 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.515 -7.218 6.222 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.495 -6.205 4.213 1.00 9.17 C ATOM 0 H THR A 7 -4.753 -7.030 5.998 1.00 7.41 H new ATOM 0 HA THR A 7 -5.785 -4.342 6.086 1.00 7.48 H new ATOM 0 HB THR A 7 -7.952 -5.279 5.542 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.492 -7.238 6.291 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.262 -6.625 3.562 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.133 -5.268 3.790 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.667 -6.908 4.298 1.00 9.17 H new ATOM 128 N LEU A 8 -7.355 -4.451 8.308 1.00 9.84 N ATOM 129 CA LEU A 8 -7.859 -4.449 9.638 1.00 14.15 C ATOM 130 C LEU A 8 -9.001 -5.422 9.858 1.00 17.37 C ATOM 131 O LEU A 8 -9.719 -5.316 10.870 1.00 17.01 O ATOM 132 CB LEU A 8 -8.352 -2.981 9.912 1.00 16.63 C ATOM 133 CG LEU A 8 -7.257 -1.901 9.810 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.947 -0.553 9.997 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.153 -2.139 10.748 1.00 18.59 C ATOM 0 H LEU A 8 -7.796 -3.773 7.686 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.071 -4.770 10.319 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.146 -2.741 9.204 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.791 -2.940 10.909 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.773 -1.925 8.834 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.208 0.246 9.932 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.697 -0.417 9.218 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.429 -0.523 10.974 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.407 -1.352 10.639 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -6.536 -2.137 11.769 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.696 -3.105 10.534 1.00 18.59 H new ATOM 147 N THR A 9 -9.168 -6.335 8.908 1.00 18.33 N ATOM 148 CA THR A 9 -10.072 -7.439 8.997 1.00 19.24 C ATOM 149 C THR A 9 -9.335 -8.776 8.978 1.00 19.48 C ATOM 150 O THR A 9 -9.956 -9.798 8.975 1.00 23.14 O ATOM 151 CB THR A 9 -11.056 -7.396 7.784 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.286 -7.260 6.556 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.884 -6.041 7.821 1.00 19.70 C ATOM 0 H THR A 9 -8.651 -6.312 8.029 1.00 18.33 H new ATOM 0 HA THR A 9 -10.610 -7.355 9.941 1.00 19.24 H new ATOM 0 HB THR A 9 -11.677 -8.291 7.827 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.895 -7.234 5.789 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.570 -6.011 6.975 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.451 -5.986 8.750 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.200 -5.195 7.763 1.00 19.70 H new ATOM 161 N GLY A 10 -8.015 -8.768 9.012 1.00 19.43 N ATOM 162 CA GLY A 10 -7.221 -10.008 8.980 1.00 18.74 C ATOM 163 C GLY A 10 -7.132 -10.730 7.680 1.00 17.62 C ATOM 164 O GLY A 10 -7.294 -11.944 7.575 1.00 19.74 O ATOM 0 H GLY A 10 -7.456 -7.916 9.062 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.208 -9.768 9.302 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.636 -10.694 9.719 1.00 18.74 H new ATOM 168 N LYS A 11 -6.846 -9.961 6.628 1.00 13.56 N ATOM 169 CA LYS A 11 -6.416 -10.465 5.370 1.00 11.91 C ATOM 170 C LYS A 11 -4.992 -9.979 5.118 1.00 10.18 C ATOM 171 O LYS A 11 -4.668 -8.884 5.586 1.00 9.10 O ATOM 172 CB LYS A 11 -7.359 -10.028 4.243 1.00 13.43 C ATOM 173 CG LYS A 11 -7.144 -10.610 2.858 1.00 16.69 C ATOM 174 CD LYS A 11 -8.409 -10.683 2.033 1.00 17.92 C ATOM 175 CE LYS A 11 -9.219 -9.380 1.949 1.00 20.81 C ATOM 176 NZ LYS A 11 -10.350 -9.486 1.020 1.00 21.93 N ATOM 0 H LYS A 11 -6.917 -8.944 6.652 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.434 -11.555 5.388 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.377 -10.268 4.550 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.298 -8.943 4.161 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.408 -10.005 2.328 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.724 -11.611 2.954 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.145 -10.992 1.022 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -9.049 -11.462 2.448 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -9.589 -9.121 2.941 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.565 -8.568 1.631 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -10.866 -8.583 0.997 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.997 -9.707 0.067 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -10.990 -10.242 1.337 1.00 21.93 H new ATOM 190 N THR A 12 -4.090 -10.856 4.565 1.00 9.63 N ATOM 191 CA THR A 12 -2.687 -10.511 4.502 1.00 9.85 C ATOM 192 C THR A 12 -2.251 -10.714 3.050 1.00 11.66 C ATOM 193 O THR A 12 -2.326 -11.847 2.533 1.00 12.33 O ATOM 194 CB THR A 12 -1.754 -11.288 5.455 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.213 -11.280 6.796 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.316 -10.691 5.421 1.00 9.63 C ATOM 0 H THR A 12 -4.330 -11.769 4.178 1.00 9.63 H new ATOM 0 HA THR A 12 -2.592 -9.480 4.842 1.00 9.85 H new ATOM 0 HB THR A 12 -1.748 -12.319 5.101 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.590 -11.786 7.358 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.327 -11.252 6.099 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.081 -10.756 4.408 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.348 -9.647 5.732 1.00 9.63 H new ATOM 204 N ILE A 13 -1.737 -9.643 2.366 1.00 10.42 N ATOM 205 CA ILE A 13 -1.434 -9.684 0.957 1.00 11.84 C ATOM 206 C ILE A 13 0.111 -9.758 0.773 1.00 10.55 C ATOM 207 O ILE A 13 0.800 -8.951 1.345 1.00 11.92 O ATOM 208 CB ILE A 13 -2.092 -8.586 0.210 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.541 -8.319 0.682 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.982 -8.858 -1.332 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.276 -7.138 0.040 1.00 16.46 C ATOM 0 H ILE A 13 -1.533 -8.745 2.804 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.856 -10.586 0.513 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.563 -7.658 0.427 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.127 -9.220 0.503 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.522 -8.160 1.760 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.466 -8.050 -1.880 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.932 -8.911 -1.618 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.472 -9.802 -1.571 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.279 -7.063 0.459 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.729 -6.217 0.240 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.343 -7.293 -1.037 1.00 16.46 H new ATOM 223 N THR A 14 0.657 -10.733 -0.028 1.00 9.39 N ATOM 224 CA THR A 14 2.057 -10.725 -0.460 1.00 9.63 C ATOM 225 C THR A 14 2.101 -10.005 -1.819 1.00 11.20 C ATOM 226 O THR A 14 1.306 -10.195 -2.739 1.00 11.63 O ATOM 227 CB THR A 14 2.710 -12.037 -0.709 1.00 10.38 C ATOM 228 OG1 THR A 14 1.758 -12.917 -1.228 1.00 16.30 O ATOM 229 CG2 THR A 14 3.091 -12.709 0.572 1.00 11.66 C ATOM 0 H THR A 14 0.125 -11.530 -0.377 1.00 9.39 H new ATOM 0 HA THR A 14 2.592 -10.264 0.370 1.00 9.63 H new ATOM 0 HB THR A 14 3.567 -11.842 -1.354 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.176 -13.787 -1.399 1.00 16.30 H new ATOM 0 HG21 THR A 14 3.566 -13.666 0.354 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.787 -12.076 1.122 1.00 11.66 H new ATOM 0 HG23 THR A 14 2.198 -12.876 1.175 1.00 11.66 H new ATOM 237 N LEU A 15 3.057 -9.006 -1.959 1.00 8.29 N ATOM 238 CA LEU A 15 3.179 -8.183 -3.168 1.00 9.03 C ATOM 239 C LEU A 15 4.628 -8.258 -3.525 1.00 8.59 C ATOM 240 O LEU A 15 5.496 -8.651 -2.788 1.00 7.79 O ATOM 241 CB LEU A 15 2.771 -6.741 -2.925 1.00 11.08 C ATOM 242 CG LEU A 15 1.279 -6.613 -2.621 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.906 -5.287 -1.975 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.384 -6.823 -3.866 1.00 15.27 C ATOM 0 H LEU A 15 3.737 -8.776 -1.234 1.00 8.29 H new ATOM 0 HA LEU A 15 2.522 -8.543 -3.960 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.347 -6.336 -2.093 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.015 -6.142 -3.802 1.00 11.08 H new ATOM 0 HG LEU A 15 1.091 -7.416 -1.908 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.167 -5.263 -1.786 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.442 -5.178 -1.032 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.175 -4.469 -2.643 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.663 -6.719 -3.583 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.631 -6.077 -4.622 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.553 -7.821 -4.272 1.00 15.27 H new ATOM 256 N GLU A 16 4.872 -8.007 -4.836 1.00 11.04 N ATOM 257 CA GLU A 16 6.240 -8.089 -5.418 1.00 11.50 C ATOM 258 C GLU A 16 6.506 -6.716 -6.000 1.00 10.13 C ATOM 259 O GLU A 16 5.738 -6.228 -6.822 1.00 9.83 O ATOM 260 CB GLU A 16 6.445 -9.071 -6.533 1.00 17.22 C ATOM 261 CG GLU A 16 7.766 -9.202 -7.241 1.00 23.33 C ATOM 262 CD GLU A 16 9.065 -9.240 -6.411 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.138 -10.068 -5.480 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.078 -8.581 -6.717 1.00 28.90 O ATOM 0 H GLU A 16 4.148 -7.748 -5.506 1.00 11.04 H new ATOM 0 HA GLU A 16 6.900 -8.423 -4.617 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.202 -10.056 -6.134 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.700 -8.843 -7.295 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.730 -10.115 -7.836 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.848 -8.369 -7.940 1.00 23.33 H new ATOM 271 N VAL A 17 7.579 -5.978 -5.490 1.00 8.99 N ATOM 272 CA VAL A 17 7.778 -4.557 -5.680 1.00 8.85 C ATOM 273 C VAL A 17 9.278 -4.196 -5.871 1.00 8.04 C ATOM 274 O VAL A 17 10.168 -5.016 -5.622 1.00 8.99 O ATOM 275 CB VAL A 17 7.233 -3.707 -4.526 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.725 -3.897 -4.363 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.970 -3.967 -3.189 1.00 10.54 C ATOM 0 H VAL A 17 8.316 -6.408 -4.932 1.00 8.99 H new ATOM 0 HA VAL A 17 7.217 -4.325 -6.585 1.00 8.85 H new ATOM 0 HB VAL A 17 7.424 -2.668 -4.793 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.368 -3.282 -3.537 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.219 -3.600 -5.282 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.511 -4.945 -4.154 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.541 -3.338 -2.409 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.860 -5.015 -2.911 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.028 -3.731 -3.305 1.00 10.54 H new ATOM 287 N GLU A 18 9.568 -2.980 -6.251 1.00 7.29 N ATOM 288 CA GLU A 18 10.922 -2.421 -6.142 1.00 7.08 C ATOM 289 C GLU A 18 10.861 -1.061 -5.543 1.00 6.45 C ATOM 290 O GLU A 18 9.949 -0.316 -5.974 1.00 5.28 O ATOM 291 CB GLU A 18 11.582 -2.233 -7.518 1.00 10.28 C ATOM 292 CG GLU A 18 11.790 -3.558 -8.384 1.00 12.65 C ATOM 293 CD GLU A 18 12.642 -4.643 -7.727 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.784 -4.326 -7.297 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.239 -5.831 -7.656 1.00 14.33 O ATOM 0 H GLU A 18 8.884 -2.336 -6.647 1.00 7.29 H new ATOM 0 HA GLU A 18 11.493 -3.124 -5.535 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.976 -1.536 -8.097 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.554 -1.763 -7.371 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.811 -3.978 -8.615 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.250 -3.283 -9.333 1.00 12.65 H new ATOM 302 N PRO A 19 11.804 -0.712 -4.635 1.00 7.24 N ATOM 303 CA PRO A 19 11.720 0.472 -3.729 1.00 7.07 C ATOM 304 C PRO A 19 11.407 1.799 -4.389 1.00 6.65 C ATOM 305 O PRO A 19 10.799 2.684 -3.778 1.00 6.37 O ATOM 306 CB PRO A 19 13.027 0.488 -2.902 1.00 7.61 C ATOM 307 CG PRO A 19 13.758 -0.827 -3.180 1.00 8.16 C ATOM 308 CD PRO A 19 13.002 -1.593 -4.221 1.00 7.49 C ATOM 0 HA PRO A 19 10.845 0.354 -3.090 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.648 1.339 -3.181 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.808 0.588 -1.839 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.774 -0.628 -3.522 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.839 -1.414 -2.265 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.638 -1.811 -5.079 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.661 -2.550 -3.826 1.00 7.49 H new ATOM 316 N SER A 20 11.949 2.037 -5.611 1.00 6.80 N ATOM 317 CA SER A 20 11.838 3.287 -6.272 1.00 6.28 C ATOM 318 C SER A 20 10.438 3.601 -6.801 1.00 8.45 C ATOM 319 O SER A 20 10.114 4.815 -7.006 1.00 7.26 O ATOM 320 CB SER A 20 12.850 3.379 -7.402 1.00 8.57 C ATOM 321 OG SER A 20 14.220 3.130 -6.986 1.00 11.13 O ATOM 0 H SER A 20 12.472 1.337 -6.138 1.00 6.80 H new ATOM 0 HA SER A 20 12.047 4.038 -5.511 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.580 2.662 -8.178 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.791 4.371 -7.850 1.00 8.57 H new ATOM 0 HG SER A 20 14.816 3.203 -7.761 1.00 11.13 H new ATOM 327 N ASP A 21 9.634 2.612 -6.986 1.00 7.50 N ATOM 328 CA ASP A 21 8.245 2.818 -7.496 1.00 7.70 C ATOM 329 C ASP A 21 7.303 3.550 -6.479 1.00 7.08 C ATOM 330 O ASP A 21 7.442 3.392 -5.258 1.00 8.11 O ATOM 331 CB ASP A 21 7.688 1.413 -7.937 1.00 11.00 C ATOM 332 CG ASP A 21 8.222 0.990 -9.253 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.093 1.769 -10.226 1.00 18.03 O ATOM 334 OD2 ASP A 21 8.698 -0.172 -9.365 1.00 14.36 O ATOM 0 H ASP A 21 9.877 1.638 -6.804 1.00 7.50 H new ATOM 0 HA ASP A 21 8.275 3.495 -8.350 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.947 0.668 -7.185 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.600 1.453 -7.984 1.00 11.00 H new ATOM 339 N THR A 22 6.366 4.336 -7.006 1.00 5.37 N ATOM 340 CA THR A 22 5.380 5.096 -6.225 1.00 6.01 C ATOM 341 C THR A 22 4.266 4.323 -5.524 1.00 8.01 C ATOM 342 O THR A 22 3.888 3.256 -5.954 1.00 8.11 O ATOM 343 CB THR A 22 4.781 6.284 -6.950 1.00 8.92 C ATOM 344 OG1 THR A 22 4.129 5.941 -8.186 1.00 10.22 O ATOM 345 CG2 THR A 22 5.786 7.338 -7.340 1.00 9.65 C ATOM 0 H THR A 22 6.265 4.468 -8.012 1.00 5.37 H new ATOM 0 HA THR A 22 6.038 5.443 -5.428 1.00 6.01 H new ATOM 0 HB THR A 22 4.075 6.659 -6.209 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.765 6.751 -8.599 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.277 8.154 -7.854 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.276 7.722 -6.445 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.533 6.901 -8.003 1.00 9.65 H new ATOM 353 N ILE A 23 3.697 4.839 -4.448 1.00 8.32 N ATOM 354 CA ILE A 23 2.604 4.248 -3.683 1.00 9.92 C ATOM 355 C ILE A 23 1.400 3.905 -4.537 1.00 10.01 C ATOM 356 O ILE A 23 0.764 2.881 -4.297 1.00 8.71 O ATOM 357 CB ILE A 23 2.203 5.264 -2.561 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.403 5.556 -1.694 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.917 4.833 -1.805 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.269 4.362 -1.199 1.00 12.30 C ATOM 0 H ILE A 23 4.000 5.732 -4.060 1.00 8.32 H new ATOM 0 HA ILE A 23 2.948 3.304 -3.260 1.00 9.92 H new ATOM 0 HB ILE A 23 1.914 6.215 -3.008 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.055 6.232 -2.247 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.053 6.099 -0.816 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.682 5.570 -1.038 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.087 4.764 -2.508 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.078 3.862 -1.337 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.091 4.737 -0.589 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.653 3.688 -0.604 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.671 3.823 -2.057 1.00 12.30 H new ATOM 372 N GLU A 24 1.080 4.730 -5.547 1.00 9.54 N ATOM 373 CA GLU A 24 0.082 4.434 -6.624 1.00 11.81 C ATOM 374 C GLU A 24 0.249 2.986 -7.243 1.00 11.14 C ATOM 375 O GLU A 24 -0.717 2.222 -7.457 1.00 10.62 O ATOM 376 CB GLU A 24 0.239 5.623 -7.599 1.00 19.24 C ATOM 377 CG GLU A 24 -0.668 5.556 -8.867 1.00 27.76 C ATOM 378 CD GLU A 24 -0.469 6.735 -9.796 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.683 6.936 -10.321 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.431 7.489 -10.056 1.00 36.51 O ATOM 0 H GLU A 24 1.511 5.648 -5.653 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.946 4.372 -6.268 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.020 6.546 -7.062 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.280 5.678 -7.917 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.459 4.634 -9.409 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.713 5.515 -8.559 1.00 27.76 H new ATOM 387 N ASN A 25 1.467 2.582 -7.548 1.00 9.43 N ATOM 388 CA ASN A 25 1.806 1.389 -8.267 1.00 10.96 C ATOM 389 C ASN A 25 1.354 0.122 -7.447 1.00 9.68 C ATOM 390 O ASN A 25 0.804 -0.844 -7.938 1.00 9.33 O ATOM 391 CB ASN A 25 3.338 1.390 -8.398 1.00 16.78 C ATOM 392 CG ASN A 25 3.961 0.135 -9.094 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.773 -0.650 -8.506 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.685 -0.024 -10.366 1.00 24.70 N ATOM 0 H ASN A 25 2.292 3.119 -7.279 1.00 9.43 H new ATOM 0 HA ASN A 25 1.315 1.359 -9.240 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.636 2.277 -8.957 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.769 1.481 -7.401 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.122 -0.781 -10.892 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.033 0.609 -10.830 1.00 24.70 H new ATOM 401 N VAL A 26 1.641 0.212 -6.155 1.00 6.52 N ATOM 402 CA VAL A 26 1.176 -0.749 -5.203 1.00 5.53 C ATOM 403 C VAL A 26 -0.280 -0.815 -5.091 1.00 4.42 C ATOM 404 O VAL A 26 -0.747 -1.947 -5.085 1.00 3.40 O ATOM 405 CB VAL A 26 1.793 -0.601 -3.827 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.516 -1.811 -2.924 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.322 -0.429 -3.873 1.00 8.12 C ATOM 0 H VAL A 26 2.205 0.960 -5.752 1.00 6.52 H new ATOM 0 HA VAL A 26 1.521 -1.695 -5.620 1.00 5.53 H new ATOM 0 HB VAL A 26 1.323 0.295 -3.422 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.980 -1.653 -1.951 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.440 -1.932 -2.797 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.930 -2.709 -3.382 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.707 -0.328 -2.858 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.772 -1.301 -4.347 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.571 0.464 -4.446 1.00 8.12 H new ATOM 417 N LYS A 27 -1.050 0.280 -5.157 1.00 2.64 N ATOM 418 CA LYS A 27 -2.562 0.239 -5.171 1.00 4.14 C ATOM 419 C LYS A 27 -3.139 -0.396 -6.388 1.00 5.58 C ATOM 420 O LYS A 27 -4.104 -1.065 -6.303 1.00 4.11 O ATOM 421 CB LYS A 27 -3.193 1.623 -4.975 1.00 3.97 C ATOM 422 CG LYS A 27 -2.744 2.332 -3.695 1.00 7.45 C ATOM 423 CD LYS A 27 -3.403 3.706 -3.601 1.00 9.02 C ATOM 424 CE LYS A 27 -3.051 4.190 -2.186 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.224 5.677 -2.084 1.00 15.47 N ATOM 0 H LYS A 27 -0.668 1.225 -5.203 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.814 -0.392 -4.318 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.945 2.249 -5.832 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.278 1.518 -4.960 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.009 1.732 -2.825 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.659 2.439 -3.690 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.020 4.386 -4.362 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.482 3.642 -3.744 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.689 3.692 -1.455 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.022 3.920 -1.948 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.780 6.019 -1.208 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.774 6.136 -2.902 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.238 5.908 -2.071 1.00 15.47 H new ATOM 439 N ALA A 28 -2.484 -0.244 -7.528 1.00 6.61 N ATOM 440 CA ALA A 28 -2.794 -1.015 -8.717 1.00 7.74 C ATOM 441 C ALA A 28 -2.652 -2.537 -8.542 1.00 9.17 C ATOM 442 O ALA A 28 -3.534 -3.312 -8.964 1.00 11.45 O ATOM 443 CB ALA A 28 -2.089 -0.626 -10.000 1.00 7.68 C ATOM 0 H ALA A 28 -1.720 0.420 -7.653 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.843 -0.742 -8.834 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.413 -1.283 -10.807 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.334 0.406 -10.251 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.011 -0.720 -9.866 1.00 7.68 H new ATOM 449 N LYS A 29 -1.547 -2.962 -7.874 1.00 8.96 N ATOM 450 CA LYS A 29 -1.283 -4.378 -7.538 1.00 7.90 C ATOM 451 C LYS A 29 -2.356 -4.906 -6.604 1.00 6.92 C ATOM 452 O LYS A 29 -2.957 -5.938 -6.779 1.00 6.87 O ATOM 453 CB LYS A 29 0.123 -4.640 -6.958 1.00 10.28 C ATOM 454 CG LYS A 29 1.348 -4.274 -7.812 1.00 14.94 C ATOM 455 CD LYS A 29 2.679 -4.280 -7.039 1.00 19.69 C ATOM 456 CE LYS A 29 3.881 -3.715 -7.865 1.00 22.63 C ATOM 457 NZ LYS A 29 4.158 -4.498 -9.071 1.00 24.98 N ATOM 0 H LYS A 29 -0.815 -2.327 -7.555 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.314 -4.921 -8.482 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.200 -4.096 -6.017 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.191 -5.701 -6.719 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.420 -4.975 -8.643 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.195 -3.284 -8.242 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.565 -3.691 -6.129 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.907 -5.301 -6.731 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.669 -2.684 -8.147 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.771 -3.697 -7.237 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.963 -4.079 -9.579 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.388 -5.477 -8.804 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.320 -4.495 -9.687 1.00 24.98 H new ATOM 471 N ILE A 30 -2.641 -4.148 -5.564 1.00 4.57 N ATOM 472 CA ILE A 30 -3.686 -4.485 -4.590 1.00 5.58 C ATOM 473 C ILE A 30 -5.097 -4.527 -5.167 1.00 7.26 C ATOM 474 O ILE A 30 -5.930 -5.362 -4.838 1.00 9.46 O ATOM 475 CB ILE A 30 -3.684 -3.591 -3.346 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.293 -3.952 -2.697 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.794 -3.983 -2.320 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.976 -2.935 -1.569 1.00 2.00 C ATOM 0 H ILE A 30 -2.157 -3.274 -5.361 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.413 -5.498 -4.294 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.851 -2.544 -3.599 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.318 -4.964 -2.294 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.509 -3.930 -3.454 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.745 -3.316 -1.459 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.773 -3.896 -2.792 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.640 -5.011 -1.992 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.015 -3.181 -1.117 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.934 -1.929 -1.987 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.756 -2.980 -0.809 1.00 2.00 H new ATOM 490 N GLN A 31 -5.388 -3.649 -6.155 1.00 7.06 N ATOM 491 CA GLN A 31 -6.586 -3.818 -7.003 1.00 8.67 C ATOM 492 C GLN A 31 -6.570 -5.108 -7.837 1.00 10.90 C ATOM 493 O GLN A 31 -7.572 -5.829 -8.008 1.00 9.63 O ATOM 494 CB GLN A 31 -6.686 -2.619 -8.040 1.00 9.12 C ATOM 495 CG GLN A 31 -7.993 -2.649 -8.859 1.00 10.76 C ATOM 496 CD GLN A 31 -7.974 -1.437 -9.792 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.930 -0.855 -10.054 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.161 -1.219 -10.442 1.00 14.76 N ATOM 0 H GLN A 31 -4.820 -2.832 -6.380 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.428 -3.851 -6.312 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.620 -1.673 -7.503 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.835 -2.660 -8.720 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.066 -3.574 -9.432 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.860 -2.613 -8.200 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.994 -1.741 -10.171 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.211 -0.535 -11.197 1.00 14.76 H new ATOM 507 N ASP A 32 -5.424 -5.548 -8.450 1.00 10.93 N ATOM 508 CA ASP A 32 -5.292 -6.844 -9.068 1.00 14.01 C ATOM 509 C ASP A 32 -5.486 -7.985 -8.081 1.00 14.04 C ATOM 510 O ASP A 32 -6.238 -8.918 -8.424 1.00 13.39 O ATOM 511 CB ASP A 32 -3.926 -6.968 -9.723 1.00 18.01 C ATOM 512 CG ASP A 32 -3.844 -8.215 -10.678 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.322 -8.023 -11.858 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.362 -9.282 -10.274 1.00 26.29 O ATOM 0 H ASP A 32 -4.577 -4.982 -8.511 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.080 -6.922 -9.817 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.712 -6.062 -10.290 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.160 -7.050 -8.952 1.00 18.01 H new ATOM 519 N LYS A 33 -4.866 -7.912 -6.859 1.00 14.22 N ATOM 520 CA LYS A 33 -4.947 -8.979 -5.921 1.00 14.00 C ATOM 521 C LYS A 33 -6.344 -9.198 -5.356 1.00 12.37 C ATOM 522 O LYS A 33 -6.884 -10.308 -5.373 1.00 12.17 O ATOM 523 CB LYS A 33 -4.043 -8.659 -4.697 1.00 18.62 C ATOM 524 CG LYS A 33 -2.579 -8.739 -5.035 1.00 24.00 C ATOM 525 CD LYS A 33 -2.067 -10.141 -5.482 1.00 27.61 C ATOM 526 CE LYS A 33 -0.530 -10.301 -5.669 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.174 -11.554 -6.257 1.00 30.06 N ATOM 0 H LYS A 33 -4.318 -7.112 -6.543 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.641 -9.870 -6.469 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.275 -7.660 -4.328 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.266 -9.357 -3.890 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.369 -8.025 -5.831 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.005 -8.423 -4.163 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.398 -10.874 -4.746 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.552 -10.395 -6.425 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.158 -9.491 -6.296 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.038 -10.206 -4.701 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.860 -11.608 -6.359 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.503 -12.330 -5.647 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.619 -11.637 -7.193 1.00 30.06 H new ATOM 541 N GLU A 34 -6.973 -8.146 -4.886 1.00 10.11 N ATOM 542 CA GLU A 34 -8.224 -8.250 -4.148 1.00 10.07 C ATOM 543 C GLU A 34 -9.321 -7.442 -4.735 1.00 9.32 C ATOM 544 O GLU A 34 -10.416 -7.396 -4.121 1.00 11.61 O ATOM 545 CB GLU A 34 -7.942 -7.852 -2.703 1.00 14.77 C ATOM 546 CG GLU A 34 -7.157 -8.883 -1.914 1.00 18.75 C ATOM 547 CD GLU A 34 -7.967 -10.136 -1.643 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.214 -10.062 -1.461 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.396 -11.235 -1.721 1.00 25.19 O ATOM 0 H GLU A 34 -6.637 -7.190 -5.001 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.581 -9.278 -4.201 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.391 -6.911 -2.698 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.890 -7.669 -2.197 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.254 -9.148 -2.464 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.837 -8.447 -0.967 1.00 18.75 H new ATOM 556 N GLY A 35 -9.142 -6.764 -5.866 1.00 7.22 N ATOM 557 CA GLY A 35 -10.283 -6.088 -6.490 1.00 6.29 C ATOM 558 C GLY A 35 -10.757 -4.700 -6.057 1.00 6.93 C ATOM 559 O GLY A 35 -11.742 -4.180 -6.552 1.00 7.41 O ATOM 0 H GLY A 35 -8.253 -6.667 -6.357 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.061 -6.023 -7.555 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.137 -6.756 -6.382 1.00 6.29 H new ATOM 563 N ILE A 36 -10.060 -4.198 -5.094 1.00 5.86 N ATOM 564 CA ILE A 36 -10.371 -2.936 -4.456 1.00 6.07 C ATOM 565 C ILE A 36 -9.968 -1.721 -5.313 1.00 6.36 C ATOM 566 O ILE A 36 -8.820 -1.738 -5.732 1.00 6.18 O ATOM 567 CB ILE A 36 -9.639 -2.823 -3.160 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.775 -4.130 -2.328 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.136 -1.610 -2.405 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.078 -4.189 -0.945 1.00 9.49 C ATOM 0 H ILE A 36 -9.234 -4.656 -4.709 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.451 -2.928 -4.312 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.575 -2.689 -3.355 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.837 -4.319 -2.175 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.389 -4.952 -2.932 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.602 -1.527 -1.458 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.961 -0.714 -3.000 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.204 -1.714 -2.211 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.262 -5.160 -0.486 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.005 -4.045 -1.072 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.476 -3.403 -0.303 1.00 9.49 H new ATOM 582 N PRO A 37 -10.794 -0.761 -5.656 1.00 8.65 N ATOM 583 CA PRO A 37 -10.367 0.463 -6.294 1.00 9.18 C ATOM 584 C PRO A 37 -9.230 1.210 -5.638 1.00 9.85 C ATOM 585 O PRO A 37 -9.354 1.426 -4.410 1.00 8.51 O ATOM 586 CB PRO A 37 -11.565 1.332 -6.238 1.00 11.42 C ATOM 587 CG PRO A 37 -12.713 0.304 -6.361 1.00 9.27 C ATOM 588 CD PRO A 37 -12.244 -0.844 -5.464 1.00 8.33 C ATOM 0 HA PRO A 37 -9.986 0.209 -7.283 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.618 1.894 -5.305 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.580 2.059 -7.050 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.663 0.718 -6.023 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.855 -0.021 -7.392 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.533 -0.700 -4.423 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.649 -1.806 -5.777 1.00 8.33 H new ATOM 596 N PRO A 38 -8.182 1.711 -6.286 1.00 8.71 N ATOM 597 CA PRO A 38 -7.195 2.595 -5.668 1.00 9.08 C ATOM 598 C PRO A 38 -7.764 3.739 -4.896 1.00 9.28 C ATOM 599 O PRO A 38 -7.311 3.978 -3.793 1.00 6.50 O ATOM 600 CB PRO A 38 -6.305 3.003 -6.810 1.00 10.31 C ATOM 601 CG PRO A 38 -6.371 1.867 -7.790 1.00 10.81 C ATOM 602 CD PRO A 38 -7.786 1.363 -7.606 1.00 12.00 C ATOM 0 HA PRO A 38 -6.644 2.082 -4.880 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.648 3.933 -7.263 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.283 3.171 -6.471 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.188 2.200 -8.812 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.633 1.096 -7.569 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.454 1.813 -8.340 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.833 0.284 -7.751 1.00 12.00 H new ATOM 610 N ASP A 39 -8.743 4.479 -5.452 1.00 11.20 N ATOM 611 CA ASP A 39 -9.454 5.529 -4.719 1.00 14.96 C ATOM 612 C ASP A 39 -10.209 5.076 -3.457 1.00 13.99 C ATOM 613 O ASP A 39 -10.800 5.878 -2.755 1.00 13.75 O ATOM 614 CB ASP A 39 -10.409 6.258 -5.729 1.00 24.16 C ATOM 615 CG ASP A 39 -9.589 6.998 -6.767 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.145 8.126 -6.433 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.246 6.437 -7.871 1.00 34.22 O ATOM 0 H ASP A 39 -9.057 4.362 -6.415 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.697 6.204 -4.319 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.060 5.532 -6.216 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.053 6.957 -5.195 1.00 24.16 H new ATOM 622 N GLN A 40 -10.234 3.755 -3.132 1.00 11.60 N ATOM 623 CA GLN A 40 -10.841 3.238 -1.896 1.00 10.76 C ATOM 624 C GLN A 40 -9.694 2.777 -0.961 1.00 8.01 C ATOM 625 O GLN A 40 -9.989 2.403 0.153 1.00 8.96 O ATOM 626 CB GLN A 40 -11.780 2.011 -2.020 1.00 11.14 C ATOM 627 CG GLN A 40 -13.217 2.245 -2.705 1.00 14.85 C ATOM 628 CD GLN A 40 -13.859 0.908 -2.793 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.371 -0.031 -2.133 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.900 0.746 -3.626 1.00 18.16 N ATOM 0 H GLN A 40 -9.832 3.028 -3.725 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.455 4.066 -1.540 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.257 1.242 -2.589 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.945 1.610 -1.020 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.824 2.929 -2.112 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.109 2.690 -3.694 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.266 1.544 -4.146 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.324 -0.175 -3.739 1.00 18.16 H new ATOM 639 N GLN A 41 -8.354 2.880 -1.293 1.00 6.52 N ATOM 640 CA GLN A 41 -7.242 2.346 -0.585 1.00 3.87 C ATOM 641 C GLN A 41 -6.413 3.372 0.128 1.00 4.79 C ATOM 642 O GLN A 41 -6.057 4.372 -0.495 1.00 6.34 O ATOM 643 CB GLN A 41 -6.333 1.525 -1.626 1.00 4.20 C ATOM 644 CG GLN A 41 -6.955 0.195 -2.152 1.00 3.20 C ATOM 645 CD GLN A 41 -5.968 -0.394 -3.151 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.801 -0.465 -2.803 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.409 -0.892 -4.350 1.00 7.13 N ATOM 0 H GLN A 41 -8.059 3.384 -2.130 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.637 1.702 0.201 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.117 2.168 -2.479 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.380 1.297 -1.149 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.133 -0.499 -1.330 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.919 0.381 -2.626 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.394 -0.813 -4.604 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.752 -1.342 -4.988 1.00 7.13 H new ATOM 656 N ARG A 42 -6.154 3.245 1.427 1.00 5.73 N ATOM 657 CA ARG A 42 -5.194 4.080 2.146 1.00 6.97 C ATOM 658 C ARG A 42 -4.105 3.179 2.686 1.00 7.15 C ATOM 659 O ARG A 42 -4.349 2.249 3.504 1.00 7.33 O ATOM 660 CB ARG A 42 -5.700 4.872 3.284 1.00 13.23 C ATOM 661 CG ARG A 42 -6.410 6.145 2.793 1.00 21.27 C ATOM 662 CD ARG A 42 -7.051 6.774 3.978 1.00 26.14 C ATOM 663 NE ARG A 42 -7.248 8.210 3.759 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.287 9.044 4.777 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.347 8.663 6.102 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.277 10.344 4.537 1.00 36.39 N ATOM 0 H ARG A 42 -6.611 2.550 2.018 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.869 4.812 1.407 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.391 4.269 3.873 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.873 5.142 3.941 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.698 6.829 2.332 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.155 5.902 2.036 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.011 6.296 4.175 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.430 6.617 4.860 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.356 8.566 2.809 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.364 7.673 6.348 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.374 9.371 6.836 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.240 10.685 3.576 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.307 11.006 5.312 1.00 36.39 H new ATOM 680 N LEU A 43 -2.883 3.317 2.149 1.00 4.65 N ATOM 681 CA LEU A 43 -1.777 2.463 2.548 1.00 3.51 C ATOM 682 C LEU A 43 -1.043 3.200 3.745 1.00 5.56 C ATOM 683 O LEU A 43 -0.905 4.404 3.792 1.00 4.19 O ATOM 684 CB LEU A 43 -0.907 2.010 1.367 1.00 3.74 C ATOM 685 CG LEU A 43 -1.680 0.865 0.551 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.236 0.716 -0.895 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.513 -0.449 1.353 1.00 6.41 C ATOM 0 H LEU A 43 -2.646 4.012 1.441 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.120 1.496 2.917 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.690 2.855 0.714 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.050 1.633 1.728 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.730 1.143 0.461 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.809 -0.079 -1.372 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.404 1.653 -1.426 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.175 0.467 -0.926 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.025 -1.260 0.834 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.453 -0.688 1.443 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.943 -0.326 2.347 1.00 6.41 H new ATOM 699 N ILE A 44 -0.668 2.387 4.732 1.00 4.58 N ATOM 700 CA ILE A 44 -0.073 2.800 5.959 1.00 5.55 C ATOM 701 C ILE A 44 1.320 2.180 6.096 1.00 5.46 C ATOM 702 O ILE A 44 1.476 0.990 5.906 1.00 6.04 O ATOM 703 CB ILE A 44 -0.906 2.478 7.207 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.466 2.827 7.056 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.435 3.188 8.452 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.769 4.308 6.632 1.00 13.90 C ATOM 0 H ILE A 44 -0.786 1.376 4.674 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.012 3.887 5.909 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.766 1.401 7.305 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.905 2.155 6.318 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.963 2.626 8.005 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.072 2.911 9.292 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.594 2.901 8.667 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.487 4.266 8.298 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.847 4.451 6.555 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.365 4.990 7.380 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.306 4.512 5.667 1.00 13.90 H new ATOM 718 N PHE A 45 2.315 2.922 6.550 1.00 6.75 N ATOM 719 CA PHE A 45 3.559 2.367 6.954 1.00 4.70 C ATOM 720 C PHE A 45 3.911 3.019 8.304 1.00 6.34 C ATOM 721 O PHE A 45 4.137 4.268 8.402 1.00 5.45 O ATOM 722 CB PHE A 45 4.725 2.587 6.022 1.00 5.51 C ATOM 723 CG PHE A 45 5.998 1.734 6.309 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.894 0.345 6.231 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.208 2.327 6.698 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.011 -0.481 6.473 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.334 1.546 6.879 1.00 6.64 C ATOM 728 CZ PHE A 45 8.234 0.150 6.809 1.00 6.84 C ATOM 0 H PHE A 45 2.264 3.936 6.643 1.00 6.75 H new ATOM 0 HA PHE A 45 3.417 1.287 6.983 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.395 2.380 5.004 1.00 5.51 H new ATOM 0 HB3 PHE A 45 5.001 3.641 6.060 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.944 -0.104 5.982 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.260 3.394 6.856 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.937 -1.556 6.405 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.289 2.011 7.074 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.104 -0.455 7.015 1.00 6.84 H new ATOM 738 N ALA A 46 4.019 2.231 9.423 1.00 6.53 N ATOM 739 CA ALA A 46 4.399 2.656 10.754 1.00 7.15 C ATOM 740 C ALA A 46 3.470 3.752 11.305 1.00 9.00 C ATOM 741 O ALA A 46 3.946 4.755 11.759 1.00 11.15 O ATOM 742 CB ALA A 46 5.899 3.120 10.866 1.00 8.99 C ATOM 0 H ALA A 46 3.826 1.230 9.385 1.00 6.53 H new ATOM 0 HA ALA A 46 4.290 1.762 11.368 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.110 3.424 11.891 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.556 2.296 10.589 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.070 3.962 10.196 1.00 8.99 H new ATOM 748 N GLY A 47 2.175 3.659 11.227 1.00 9.35 N ATOM 749 CA GLY A 47 1.126 4.699 11.554 1.00 11.68 C ATOM 750 C GLY A 47 0.942 5.849 10.650 1.00 11.14 C ATOM 751 O GLY A 47 0.146 6.760 10.924 1.00 13.93 O ATOM 0 H GLY A 47 1.742 2.792 10.909 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.168 4.185 11.629 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.354 5.094 12.544 1.00 11.68 H new ATOM 755 N LYS A 48 1.691 5.916 9.566 1.00 10.47 N ATOM 756 CA LYS A 48 1.678 7.050 8.662 1.00 8.82 C ATOM 757 C LYS A 48 1.006 6.681 7.354 1.00 7.68 C ATOM 758 O LYS A 48 1.176 5.637 6.866 1.00 6.47 O ATOM 759 CB LYS A 48 3.100 7.579 8.412 1.00 9.74 C ATOM 760 CG LYS A 48 3.195 8.645 7.310 1.00 14.14 C ATOM 761 CD LYS A 48 4.661 9.149 7.043 1.00 16.32 C ATOM 762 CE LYS A 48 5.319 9.879 8.284 1.00 20.04 C ATOM 763 NZ LYS A 48 6.784 10.187 8.156 1.00 23.92 N ATOM 0 H LYS A 48 2.333 5.175 9.285 1.00 10.47 H new ATOM 0 HA LYS A 48 1.104 7.848 9.133 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.487 7.998 9.341 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.745 6.741 8.147 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.787 8.237 6.386 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.572 9.496 7.585 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.282 8.299 6.761 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.652 9.832 6.194 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.784 10.812 8.459 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.173 9.257 9.167 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.115 10.663 9.019 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.314 9.302 8.023 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.938 10.809 7.337 1.00 23.92 H new ATOM 777 N GLN A 49 0.125 7.578 6.904 1.00 8.89 N ATOM 778 CA GLN A 49 -0.646 7.442 5.726 1.00 7.18 C ATOM 779 C GLN A 49 0.239 7.781 4.533 1.00 8.23 C ATOM 780 O GLN A 49 0.966 8.758 4.619 1.00 9.70 O ATOM 781 CB GLN A 49 -1.868 8.326 5.898 1.00 11.67 C ATOM 782 CG GLN A 49 -3.101 8.029 4.996 1.00 15.82 C ATOM 783 CD GLN A 49 -2.949 8.352 3.505 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.139 7.540 2.626 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.622 9.670 3.274 1.00 20.67 N ATOM 0 H GLN A 49 -0.058 8.452 7.396 1.00 8.89 H new ATOM 0 HA GLN A 49 -1.007 6.430 5.543 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.188 8.259 6.938 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.564 9.358 5.723 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.348 6.972 5.093 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.951 8.592 5.383 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.475 10.304 4.059 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -2.527 10.012 2.318 1.00 20.67 H new ATOM 794 N LEU A 50 0.233 6.908 3.475 1.00 6.51 N ATOM 795 CA LEU A 50 1.200 7.084 2.368 1.00 7.41 C ATOM 796 C LEU A 50 0.582 7.796 1.201 1.00 8.27 C ATOM 797 O LEU A 50 -0.564 7.582 0.824 1.00 8.34 O ATOM 798 CB LEU A 50 1.796 5.777 1.846 1.00 7.13 C ATOM 799 CG LEU A 50 2.474 4.935 2.905 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.208 3.744 2.244 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.412 5.693 3.845 1.00 9.11 C ATOM 0 H LEU A 50 -0.402 6.116 3.376 1.00 6.51 H new ATOM 0 HA LEU A 50 2.001 7.677 2.809 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.003 5.189 1.383 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.519 6.008 1.064 1.00 7.13 H new ATOM 0 HG LEU A 50 1.670 4.580 3.549 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.693 3.143 3.013 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.489 3.129 1.703 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.959 4.120 1.550 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.845 4.998 4.565 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.209 6.159 3.266 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.851 6.462 4.376 1.00 9.11 H new ATOM 813 N GLU A 51 1.323 8.746 0.608 1.00 9.43 N ATOM 814 CA GLU A 51 0.815 9.562 -0.461 1.00 11.90 C ATOM 815 C GLU A 51 1.294 9.077 -1.808 1.00 11.49 C ATOM 816 O GLU A 51 2.484 8.771 -1.944 1.00 9.88 O ATOM 817 CB GLU A 51 1.135 11.089 -0.213 1.00 16.56 C ATOM 818 CG GLU A 51 0.615 11.523 1.201 1.00 26.06 C ATOM 819 CD GLU A 51 0.933 12.983 1.534 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.110 13.448 1.463 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.051 13.693 1.944 1.00 32.13 O ATOM 0 H GLU A 51 2.287 8.955 0.869 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.271 9.465 -0.471 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.209 11.260 -0.283 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.665 11.698 -0.985 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.464 11.372 1.247 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.060 10.878 1.959 1.00 26.06 H new ATOM 828 N ASP A 52 0.384 9.094 -2.803 1.00 12.71 N ATOM 829 CA ASP A 52 0.446 8.502 -4.165 1.00 16.56 C ATOM 830 C ASP A 52 1.656 8.915 -4.953 1.00 15.83 C ATOM 831 O ASP A 52 2.267 8.164 -5.735 1.00 17.21 O ATOM 832 CB ASP A 52 -0.847 8.899 -4.908 1.00 21.05 C ATOM 833 CG ASP A 52 -2.032 8.154 -4.312 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.058 6.911 -4.331 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.974 8.809 -3.811 1.00 28.37 O ATOM 0 H ASP A 52 -0.507 9.571 -2.663 1.00 12.71 H new ATOM 0 HA ASP A 52 0.532 7.420 -4.061 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.006 9.975 -4.831 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.755 8.665 -5.969 1.00 21.05 H new ATOM 840 N GLY A 53 2.080 10.179 -4.776 1.00 15.00 N ATOM 841 CA GLY A 53 3.244 10.771 -5.548 1.00 11.77 C ATOM 842 C GLY A 53 4.592 10.431 -4.876 1.00 11.10 C ATOM 843 O GLY A 53 5.584 10.572 -5.538 1.00 11.25 O ATOM 0 H GLY A 53 1.652 10.826 -4.114 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.238 10.390 -6.569 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.129 11.853 -5.611 1.00 11.77 H new ATOM 847 N ARG A 54 4.684 9.958 -3.630 1.00 8.53 N ATOM 848 CA ARG A 54 5.939 9.514 -2.986 1.00 9.05 C ATOM 849 C ARG A 54 6.249 8.070 -3.360 1.00 8.96 C ATOM 850 O ARG A 54 5.447 7.348 -4.017 1.00 11.60 O ATOM 851 CB ARG A 54 5.863 9.637 -1.387 1.00 7.97 C ATOM 852 CG ARG A 54 5.648 11.061 -0.954 1.00 9.62 C ATOM 853 CD ARG A 54 6.811 12.036 -1.224 1.00 12.20 C ATOM 854 NE ARG A 54 6.359 13.377 -0.842 1.00 18.23 N ATOM 855 CZ ARG A 54 7.041 14.522 -0.663 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.330 14.531 -0.844 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.366 15.659 -0.533 1.00 23.38 N ATOM 0 H ARG A 54 3.872 9.868 -3.020 1.00 8.53 H new ATOM 0 HA ARG A 54 6.733 10.168 -3.347 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.051 9.015 -1.011 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.785 9.257 -0.947 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.758 11.441 -1.456 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.438 11.066 0.115 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.692 11.750 -0.650 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.095 12.012 -2.276 1.00 12.20 H new ATOM 0 HE ARG A 54 5.354 13.455 -0.685 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.812 13.675 -1.119 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.858 15.394 -0.711 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.347 15.654 -0.570 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.867 16.537 -0.397 1.00 23.38 H new ATOM 871 N THR A 55 7.422 7.544 -2.931 1.00 9.05 N ATOM 872 CA THR A 55 7.825 6.164 -3.191 1.00 9.03 C ATOM 873 C THR A 55 7.935 5.236 -1.966 1.00 8.15 C ATOM 874 O THR A 55 7.623 5.606 -0.862 1.00 5.91 O ATOM 875 CB THR A 55 9.122 6.048 -3.897 1.00 11.15 C ATOM 876 OG1 THR A 55 10.241 6.587 -3.191 1.00 11.95 O ATOM 877 CG2 THR A 55 8.988 6.897 -5.178 1.00 11.71 C ATOM 0 H THR A 55 8.108 8.076 -2.395 1.00 9.05 H new ATOM 0 HA THR A 55 6.989 5.835 -3.809 1.00 9.03 H new ATOM 0 HB THR A 55 9.311 4.985 -4.045 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.087 7.538 -3.010 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.918 6.851 -5.744 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.172 6.509 -5.788 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.779 7.932 -4.908 1.00 11.71 H new ATOM 885 N LEU A 56 8.400 3.986 -2.212 1.00 6.91 N ATOM 886 CA LEU A 56 8.391 3.168 -1.025 1.00 8.29 C ATOM 887 C LEU A 56 9.548 3.579 -0.060 1.00 8.05 C ATOM 888 O LEU A 56 9.459 3.594 1.168 1.00 10.17 O ATOM 889 CB LEU A 56 8.548 1.629 -1.395 1.00 6.60 C ATOM 890 CG LEU A 56 7.515 1.130 -2.374 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.932 -0.277 -2.824 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.110 1.092 -1.769 1.00 8.64 C ATOM 0 H LEU A 56 8.734 3.586 -3.088 1.00 6.91 H new ATOM 0 HA LEU A 56 7.433 3.323 -0.529 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.541 1.465 -1.814 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.485 1.037 -0.482 1.00 6.60 H new ATOM 0 HG LEU A 56 7.472 1.817 -3.219 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.201 -0.663 -3.534 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.912 -0.231 -3.300 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.980 -0.937 -1.958 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.403 0.726 -2.514 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.104 0.427 -0.905 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.821 2.096 -1.457 1.00 8.64 H new ATOM 904 N SER A 57 10.675 3.894 -0.726 1.00 8.92 N ATOM 905 CA SER A 57 11.924 4.121 -0.026 1.00 9.00 C ATOM 906 C SER A 57 11.886 5.502 0.645 1.00 9.44 C ATOM 907 O SER A 57 12.658 5.717 1.610 1.00 10.91 O ATOM 908 CB SER A 57 13.106 4.047 -0.964 1.00 10.32 C ATOM 909 OG SER A 57 13.007 4.907 -2.107 1.00 13.59 O ATOM 0 H SER A 57 10.732 3.993 -1.740 1.00 8.92 H new ATOM 0 HA SER A 57 12.041 3.340 0.725 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.010 4.300 -0.411 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.219 3.018 -1.307 1.00 10.32 H new ATOM 0 HG SER A 57 13.807 4.805 -2.664 1.00 13.59 H new ATOM 915 N ASP A 58 10.998 6.455 0.234 1.00 9.11 N ATOM 916 CA ASP A 58 10.822 7.735 0.926 1.00 7.91 C ATOM 917 C ASP A 58 10.264 7.618 2.308 1.00 9.12 C ATOM 918 O ASP A 58 10.597 8.429 3.170 1.00 8.61 O ATOM 919 CB ASP A 58 9.751 8.578 0.210 1.00 8.41 C ATOM 920 CG ASP A 58 10.351 9.085 -1.081 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.467 9.723 -1.135 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.648 8.910 -2.123 1.00 10.05 O ATOM 0 H ASP A 58 10.396 6.343 -0.582 1.00 9.11 H new ATOM 0 HA ASP A 58 11.825 8.162 0.939 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.863 7.978 0.009 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.437 9.411 0.839 1.00 8.41 H new ATOM 927 N TYR A 59 9.462 6.618 2.561 1.00 7.97 N ATOM 928 CA TYR A 59 8.856 6.347 3.902 1.00 8.45 C ATOM 929 C TYR A 59 9.685 5.253 4.571 1.00 10.98 C ATOM 930 O TYR A 59 9.344 4.847 5.705 1.00 12.95 O ATOM 931 CB TYR A 59 7.454 5.819 3.593 1.00 7.94 C ATOM 932 CG TYR A 59 6.735 6.997 3.085 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.435 8.142 3.852 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.206 6.845 1.773 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.628 9.144 3.354 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.288 7.767 1.325 1.00 6.52 C ATOM 937 CZ TYR A 59 5.018 8.945 2.064 1.00 6.76 C ATOM 938 OH TYR A 59 4.085 9.866 1.503 1.00 7.63 O ATOM 0 H TYR A 59 9.187 5.939 1.851 1.00 7.97 H new ATOM 0 HA TYR A 59 8.825 7.219 4.556 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.483 5.019 2.853 1.00 7.94 H new ATOM 0 HB3 TYR A 59 6.975 5.412 4.484 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.844 8.236 4.847 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.518 6.025 1.143 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.458 10.051 3.915 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.766 7.590 0.396 1.00 6.52 H new ATOM 0 HH TYR A 59 4.124 10.712 1.996 1.00 7.63 H new ATOM 948 N ASN A 60 10.796 4.862 3.952 1.00 12.38 N ATOM 949 CA ASN A 60 11.788 3.882 4.453 1.00 13.94 C ATOM 950 C ASN A 60 11.259 2.464 4.678 1.00 14.16 C ATOM 951 O ASN A 60 11.623 1.831 5.679 1.00 14.26 O ATOM 952 CB ASN A 60 12.616 4.315 5.630 1.00 19.23 C ATOM 953 CG ASN A 60 13.286 5.604 5.366 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.863 6.616 5.953 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.297 5.583 4.479 1.00 24.09 N ATOM 0 H ASN A 60 11.053 5.233 3.037 1.00 12.38 H new ATOM 0 HA ASN A 60 12.460 3.849 3.596 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.981 4.406 6.511 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.363 3.553 5.853 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.784 6.447 4.240 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.577 4.703 4.045 1.00 24.09 H new ATOM 962 N ILE A 61 10.421 1.979 3.718 1.00 11.08 N ATOM 963 CA ILE A 61 10.011 0.538 3.595 1.00 11.78 C ATOM 964 C ILE A 61 11.268 -0.295 3.218 1.00 13.74 C ATOM 965 O ILE A 61 12.224 0.180 2.639 1.00 14.60 O ATOM 966 CB ILE A 61 8.817 0.378 2.640 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.701 1.362 3.038 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.256 -1.052 2.776 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.400 1.101 2.321 1.00 11.42 C ATOM 0 H ILE A 61 10.006 2.575 3.002 1.00 11.08 H new ATOM 0 HA ILE A 61 9.641 0.151 4.544 1.00 11.78 H new ATOM 0 HB ILE A 61 9.146 0.572 1.619 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.535 1.299 4.114 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.029 2.380 2.825 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.408 -1.176 2.102 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.032 -1.773 2.519 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.931 -1.219 3.803 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.654 1.827 2.645 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.553 1.192 1.246 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.052 0.095 2.554 1.00 11.42 H new ATOM 981 N GLN A 62 11.285 -1.583 3.503 1.00 13.97 N ATOM 982 CA GLN A 62 12.434 -2.529 3.493 1.00 15.52 C ATOM 983 C GLN A 62 11.910 -3.811 2.930 1.00 13.94 C ATOM 984 O GLN A 62 10.700 -4.004 2.768 1.00 12.15 O ATOM 985 CB GLN A 62 12.991 -2.851 4.891 1.00 19.53 C ATOM 986 CG GLN A 62 13.594 -1.670 5.636 1.00 26.38 C ATOM 987 CD GLN A 62 14.831 -1.001 5.055 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.894 -1.649 4.844 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.734 0.286 4.770 1.00 32.71 N ATOM 0 H GLN A 62 10.425 -2.059 3.775 1.00 13.97 H new ATOM 0 HA GLN A 62 13.241 -2.071 2.921 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.188 -3.270 5.497 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.752 -3.625 4.792 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.820 -0.909 5.733 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.840 -2.004 6.644 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.863 0.784 4.951 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.531 0.781 4.369 1.00 32.71 H new ATOM 998 N LYS A 63 12.793 -4.779 2.593 1.00 11.73 N ATOM 999 CA LYS A 63 12.418 -6.092 2.117 1.00 11.97 C ATOM 1000 C LYS A 63 11.551 -7.024 3.136 1.00 10.41 C ATOM 1001 O LYS A 63 11.982 -7.103 4.289 1.00 9.59 O ATOM 1002 CB LYS A 63 13.572 -6.928 1.567 1.00 13.73 C ATOM 1003 CG LYS A 63 14.712 -7.148 2.611 1.00 16.98 C ATOM 1004 CD LYS A 63 15.843 -8.065 2.066 1.00 20.19 C ATOM 1005 CE LYS A 63 15.474 -9.480 1.755 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.654 -10.337 1.549 1.00 25.97 N ATOM 0 H LYS A 63 13.803 -4.647 2.653 1.00 11.73 H new ATOM 0 HA LYS A 63 11.755 -5.802 1.302 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.191 -7.896 1.243 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.983 -6.436 0.685 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.134 -6.183 2.893 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.293 -7.590 3.515 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.241 -7.611 1.159 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.652 -8.078 2.797 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.874 -9.883 2.570 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.852 -9.502 0.860 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.346 -11.307 1.336 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.215 -9.970 0.754 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.236 -10.340 2.411 1.00 25.97 H new ATOM 1020 N GLU A 64 10.397 -7.591 2.721 1.00 10.04 N ATOM 1021 CA GLU A 64 9.611 -8.516 3.447 1.00 10.94 C ATOM 1022 C GLU A 64 8.898 -7.832 4.638 1.00 9.74 C ATOM 1023 O GLU A 64 8.316 -8.447 5.521 1.00 9.42 O ATOM 1024 CB GLU A 64 10.362 -9.809 3.893 1.00 18.31 C ATOM 1025 CG GLU A 64 10.611 -10.764 2.827 1.00 24.16 C ATOM 1026 CD GLU A 64 11.443 -11.925 3.296 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.010 -11.855 4.418 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.542 -12.893 2.520 1.00 32.61 O ATOM 0 H GLU A 64 9.996 -7.378 1.808 1.00 10.04 H new ATOM 0 HA GLU A 64 8.859 -8.865 2.739 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.316 -9.524 4.337 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.781 -10.300 4.674 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.661 -11.132 2.440 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.119 -10.263 2.003 1.00 24.16 H new ATOM 1035 N SER A 65 8.839 -6.508 4.536 1.00 6.85 N ATOM 1036 CA SER A 65 8.310 -5.694 5.566 1.00 6.90 C ATOM 1037 C SER A 65 6.785 -5.571 5.561 1.00 4.72 C ATOM 1038 O SER A 65 6.123 -5.812 4.529 1.00 3.91 O ATOM 1039 CB SER A 65 8.879 -4.261 5.421 1.00 7.28 C ATOM 1040 OG SER A 65 8.693 -3.514 6.640 1.00 10.56 O ATOM 0 H SER A 65 9.165 -5.989 3.721 1.00 6.85 H new ATOM 0 HA SER A 65 8.599 -6.181 6.498 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.940 -4.309 5.176 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.384 -3.749 4.596 1.00 7.28 H new ATOM 0 HG SER A 65 8.595 -2.562 6.429 1.00 10.56 H new ATOM 1046 N THR A 66 6.299 -5.204 6.799 1.00 4.48 N ATOM 1047 CA THR A 66 4.880 -5.127 7.079 1.00 3.80 C ATOM 1048 C THR A 66 4.364 -3.751 6.747 1.00 4.60 C ATOM 1049 O THR A 66 4.880 -2.729 7.268 1.00 5.33 O ATOM 1050 CB THR A 66 4.567 -5.275 8.558 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.158 -6.445 8.997 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.994 -5.441 8.800 1.00 3.40 C ATOM 0 H THR A 66 6.894 -4.965 7.592 1.00 4.48 H new ATOM 0 HA THR A 66 4.428 -5.927 6.492 1.00 3.80 H new ATOM 0 HB THR A 66 4.930 -4.390 9.082 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.974 -6.566 9.952 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.799 -5.545 9.867 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.473 -4.563 8.420 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.637 -6.329 8.278 1.00 3.40 H new ATOM 1060 N LEU A 67 3.233 -3.650 5.994 1.00 4.17 N ATOM 1061 CA LEU A 67 2.407 -2.439 5.821 1.00 3.85 C ATOM 1062 C LEU A 67 1.002 -2.725 6.241 1.00 3.80 C ATOM 1063 O LEU A 67 0.657 -3.898 6.298 1.00 5.54 O ATOM 1064 CB LEU A 67 2.303 -2.035 4.269 1.00 7.18 C ATOM 1065 CG LEU A 67 3.537 -1.431 3.560 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.786 -2.316 3.670 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.226 -1.254 2.051 1.00 11.66 C ATOM 0 H LEU A 67 2.864 -4.446 5.474 1.00 4.17 H new ATOM 0 HA LEU A 67 2.870 -1.648 6.411 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.013 -2.929 3.717 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.486 -1.320 4.171 1.00 7.18 H new ATOM 0 HG LEU A 67 3.743 -0.481 4.053 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.618 -1.838 3.153 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.043 -2.454 4.720 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.586 -3.286 3.215 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.094 -0.828 1.548 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.991 -2.224 1.612 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.373 -0.586 1.931 1.00 11.66 H new ATOM 1079 N HIS A 68 0.172 -1.724 6.550 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.229 -1.895 6.774 1.00 4.17 C ATOM 1081 C HIS A 68 -1.975 -1.165 5.629 1.00 5.32 C ATOM 1082 O HIS A 68 -1.467 -0.314 4.957 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.697 -1.365 8.138 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.788 -2.383 9.226 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.685 -2.762 9.875 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.791 -3.267 9.471 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.073 -3.848 10.634 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -2.324 -4.187 10.405 1.00 16.30 N ATOM 0 H HIS A 68 0.483 -0.758 6.649 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.451 -2.962 6.783 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.013 -0.578 8.457 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.677 -0.904 8.012 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.773 -3.257 9.022 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.427 -4.359 11.333 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.841 -4.960 10.823 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.193 -1.594 5.339 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.246 -1.076 4.460 1.00 3.97 C ATOM 1098 C LEU A 69 -5.487 -0.713 5.267 1.00 5.07 C ATOM 1099 O LEU A 69 -6.012 -1.573 5.971 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.549 -2.124 3.332 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.767 -1.755 2.484 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.380 -0.596 1.497 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.154 -2.985 1.636 1.00 9.96 C ATOM 0 H LEU A 69 -3.521 -2.451 5.785 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.907 -0.158 3.979 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.677 -2.215 2.685 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.712 -3.101 3.786 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.588 -1.444 3.130 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.246 -0.330 0.891 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.055 0.274 2.067 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.570 -0.927 0.847 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.022 -2.745 1.022 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.319 -3.260 0.992 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.395 -3.820 2.294 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.021 0.536 5.126 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.157 1.130 5.679 1.00 6.26 C ATOM 1117 C VAL A 70 -8.060 1.409 4.395 1.00 9.22 C ATOM 1118 O VAL A 70 -7.626 2.033 3.443 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.018 2.455 6.497 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.374 2.923 7.106 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.002 2.097 7.660 1.00 8.54 C ATOM 0 H VAL A 70 -5.548 1.204 4.517 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.537 0.455 6.446 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.681 3.273 5.861 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.223 3.847 7.664 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.092 3.097 6.305 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.757 2.153 7.776 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.844 2.974 8.288 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.411 1.287 8.264 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.051 1.784 7.229 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.267 0.909 4.426 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.195 1.112 3.349 1.00 16.06 C ATOM 1133 C LEU A 71 -11.159 2.296 3.650 1.00 18.09 C ATOM 1134 O LEU A 71 -11.645 2.493 4.786 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.891 -0.184 3.009 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.956 -1.261 2.421 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.693 -2.582 2.072 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.096 -0.796 1.297 1.00 19.57 C ATOM 0 H LEU A 71 -9.633 0.351 5.198 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.653 1.410 2.452 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.363 -0.579 3.909 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.688 0.020 2.295 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.268 -1.479 3.238 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.981 -3.299 1.663 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.146 -2.995 2.973 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.470 -2.381 1.334 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.474 -1.621 0.949 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.725 -0.446 0.479 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.459 0.019 1.640 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.335 3.097 2.609 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.229 4.273 2.648 1.00 25.83 C ATOM 1152 C ARG A 72 -13.268 4.222 1.531 1.00 27.74 C ATOM 1153 O ARG A 72 -13.133 3.411 0.607 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.325 5.573 2.425 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.656 5.795 1.030 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.274 7.190 0.789 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.370 7.502 -0.701 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.135 8.658 -1.285 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.750 9.735 -0.575 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.469 8.835 -2.577 1.00 35.02 N ATOM 0 H ARG A 72 -10.870 2.961 1.711 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.751 4.290 3.605 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.943 6.445 2.637 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.532 5.555 3.172 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.770 5.164 0.954 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.344 5.473 0.249 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.926 7.858 1.352 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.257 7.364 1.142 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.646 6.732 -1.310 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.635 9.665 0.436 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.573 10.621 -1.048 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.903 8.075 -3.100 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.288 9.730 -3.033 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.258 5.165 1.628 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.215 5.410 0.518 1.00 30.76 C ATOM 1176 C LEU A 73 -14.576 6.016 -0.703 1.00 32.18 C ATOM 1177 O LEU A 73 -13.445 6.582 -0.650 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.394 6.293 1.004 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.211 5.786 2.262 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.047 6.961 2.843 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -18.230 4.737 1.679 1.00 29.11 C ATOM 0 H LEU A 73 -14.406 5.752 2.449 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.589 4.432 0.216 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.001 7.283 1.234 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.091 6.411 0.174 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.556 5.385 3.036 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.610 6.613 3.709 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.380 7.768 3.144 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.738 7.326 2.083 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.839 4.334 2.488 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.874 5.224 0.947 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.683 3.926 1.198 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.202 5.795 -1.891 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.454 6.051 -3.100 1.00 35.33 C ATOM 1195 C ARG A 74 -14.110 7.514 -3.406 1.00 36.22 C ATOM 1196 O ARG A 74 -13.093 7.841 -3.990 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.205 5.441 -4.333 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.218 5.087 -5.521 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.814 4.417 -6.769 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.648 4.148 -7.693 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.547 3.177 -8.609 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.414 2.239 -8.813 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.496 3.209 -9.440 1.00 41.93 N ATOM 0 H ARG A 74 -16.159 5.462 -2.013 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.494 5.570 -2.914 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.736 4.541 -4.024 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.956 6.148 -4.685 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -13.729 6.009 -5.836 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -13.441 4.432 -5.127 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.327 3.491 -6.508 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.549 5.065 -7.246 1.00 39.75 H new ATOM 0 HE ARG A 74 -12.849 4.777 -7.609 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.263 2.198 -8.249 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.249 1.540 -9.538 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -11.806 3.956 -9.362 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.386 2.486 -10.151 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.986 8.449 -2.986 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.655 9.827 -3.122 1.00 36.07 C ATOM 1219 C GLY A 75 -13.886 10.373 -2.035 1.00 36.16 C ATOM 1220 O GLY A 75 -13.431 11.499 -2.157 1.00 36.26 O ATOM 0 H GLY A 75 -15.895 8.255 -2.566 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -14.096 9.962 -4.048 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.577 10.400 -3.220 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.638 9.581 -0.994 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.076 10.044 0.291 1.00 36.19 C ATOM 1226 C GLY A 76 -14.090 10.630 1.258 1.00 36.20 C ATOM 1227 O GLY A 76 -13.673 10.933 2.424 1.00 0.00 O ATOM 1228 OXT GLY A 76 -15.270 10.874 0.852 1.00 0.00 O ATOM 0 H GLY A 76 -13.823 8.578 -1.012 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -12.576 9.205 0.776 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.313 10.795 0.088 1.00 36.19 H new TER 1232 GLY A 76