USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 6 LYS NZ :NH3+ 180:sc= 1.26 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 169:sc= 1.04 USER MOD Single : A 1 MET CE :methyl -175:sc= 0 (180deg=-0.0327) USER MOD Single : A 1 MET N :NH3+ 168:sc= 1.13 (180deg=1.08) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.51 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 1.02 (180deg=0.602) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 82:sc= 1.27 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.254 K(o=-0.25,f=-2.6!) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 1.66 (180deg=1.12) USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= 1.17 (180deg=1.13) USER MOD Single : A 31 GLN : amide:sc= -0.923 K(o=-0.92,f=-3!) USER MOD Single : A 33 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.0172) USER MOD Single : A 40 GLN : amide:sc= -2.64! C(o=-2.6!,f=-2.1!) USER MOD Single : A 41 GLN : amide:sc= 0.439 K(o=0.44,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.633 X(o=-0.63,f=-0.78) USER MOD Single : A 55 THR OG1 : rot 180:sc=-0.00266 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.511 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.396 X(o=-0.4,f=-0.4) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 83:sc= 0.445 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.105 K(o=0.11,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.878 -6.491 -4.690 1.00 9.67 N ATOM 2 CA MET A 1 11.853 -7.083 -3.372 1.00 10.38 C ATOM 3 C MET A 1 10.488 -7.507 -3.078 1.00 9.62 C ATOM 4 O MET A 1 9.509 -7.258 -3.807 1.00 9.62 O ATOM 5 CB MET A 1 12.556 -6.117 -2.340 1.00 13.77 C ATOM 6 CG MET A 1 11.682 -4.847 -1.985 1.00 16.29 C ATOM 7 SD MET A 1 12.649 -3.783 -0.949 1.00 17.17 S ATOM 8 CE MET A 1 11.226 -2.719 -0.739 1.00 16.11 C ATOM 0 H1 MET A 1 12.786 -6.004 -4.835 1.00 9.67 H new ATOM 0 H2 MET A 1 11.766 -7.236 -5.407 1.00 9.67 H new ATOM 0 H3 MET A 1 11.100 -5.806 -4.778 1.00 9.67 H new ATOM 0 HA MET A 1 12.444 -7.996 -3.301 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.774 -6.668 -1.425 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.512 -5.790 -2.750 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.384 -4.324 -2.894 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.767 -5.146 -1.474 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.513 -1.836 -0.169 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.852 -2.414 -1.716 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.444 -3.258 -0.204 1.00 16.11 H new ATOM 20 N GLN A 2 10.333 -8.193 -1.913 1.00 9.27 N ATOM 21 CA GLN A 2 9.077 -8.640 -1.451 1.00 9.07 C ATOM 22 C GLN A 2 8.600 -7.840 -0.234 1.00 8.72 C ATOM 23 O GLN A 2 9.410 -7.377 0.538 1.00 8.22 O ATOM 24 CB GLN A 2 9.265 -10.131 -1.151 1.00 14.46 C ATOM 25 CG GLN A 2 8.099 -10.793 -0.507 1.00 17.01 C ATOM 26 CD GLN A 2 8.311 -12.275 -0.287 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.644 -13.111 -0.900 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.240 -12.667 0.622 1.00 19.49 N ATOM 0 H GLN A 2 11.109 -8.431 -1.295 1.00 9.27 H new ATOM 0 HA GLN A 2 8.292 -8.490 -2.192 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.489 -10.649 -2.084 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.134 -10.250 -0.504 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.899 -10.314 0.451 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.215 -10.646 -1.128 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.788 -11.969 1.125 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.390 -13.660 0.802 1.00 19.49 H new ATOM 37 N ILE A 3 7.282 -7.578 -0.099 1.00 5.87 N ATOM 38 CA ILE A 3 6.750 -6.805 1.026 1.00 5.07 C ATOM 39 C ILE A 3 5.344 -7.433 1.413 1.00 4.01 C ATOM 40 O ILE A 3 4.820 -8.215 0.647 1.00 4.61 O ATOM 41 CB ILE A 3 6.614 -5.287 0.832 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.644 -4.859 -0.376 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.982 -4.677 0.635 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.503 -3.275 -0.492 1.00 10.83 C ATOM 0 H ILE A 3 6.572 -7.894 -0.760 1.00 5.87 H new ATOM 0 HA ILE A 3 7.494 -6.884 1.818 1.00 5.07 H new ATOM 0 HB ILE A 3 6.145 -4.905 1.739 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.033 -5.259 -1.313 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.659 -5.301 -0.225 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.884 -3.600 0.497 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.599 -4.876 1.511 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.452 -5.114 -0.246 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.839 -3.029 -1.321 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.089 -2.878 0.435 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.484 -2.834 -0.670 1.00 10.83 H new ATOM 56 N PHE A 4 4.814 -7.138 2.541 1.00 4.55 N ATOM 57 CA PHE A 4 3.509 -7.702 2.943 1.00 4.68 C ATOM 58 C PHE A 4 2.537 -6.522 3.246 1.00 5.30 C ATOM 59 O PHE A 4 2.887 -5.553 3.858 1.00 5.58 O ATOM 60 CB PHE A 4 3.526 -8.524 4.235 1.00 4.83 C ATOM 61 CG PHE A 4 4.653 -9.542 4.240 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.395 -10.743 3.509 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.879 -9.412 4.960 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.395 -11.656 3.310 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.863 -10.417 4.771 1.00 10.61 C ATOM 66 CZ PHE A 4 6.637 -11.449 3.878 1.00 8.90 C ATOM 0 H PHE A 4 5.236 -6.512 3.227 1.00 4.55 H new ATOM 0 HA PHE A 4 3.217 -8.351 2.117 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.635 -7.856 5.089 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.572 -9.037 4.352 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.408 -10.930 3.113 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.051 -8.579 5.625 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.214 -12.536 2.711 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.789 -10.376 5.325 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.452 -12.109 3.619 1.00 8.90 H new ATOM 76 N VAL A 5 1.269 -6.686 2.910 1.00 4.44 N ATOM 77 CA VAL A 5 0.237 -5.776 3.333 1.00 3.87 C ATOM 78 C VAL A 5 -0.746 -6.492 4.245 1.00 4.93 C ATOM 79 O VAL A 5 -1.151 -7.659 3.989 1.00 6.84 O ATOM 80 CB VAL A 5 -0.509 -5.046 2.194 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.189 -3.797 2.762 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.502 -4.614 1.165 1.00 9.13 C ATOM 0 H VAL A 5 0.933 -7.458 2.335 1.00 4.44 H new ATOM 0 HA VAL A 5 0.755 -4.984 3.874 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.253 -5.706 1.749 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.718 -3.276 1.964 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.898 -4.089 3.537 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.436 -3.136 3.190 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.006 -4.096 0.351 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.227 -3.943 1.626 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.018 -5.490 0.772 1.00 9.13 H new ATOM 92 N LYS A 6 -1.159 -5.904 5.384 1.00 6.04 N ATOM 93 CA LYS A 6 -2.061 -6.427 6.368 1.00 6.12 C ATOM 94 C LYS A 6 -3.358 -5.607 6.418 1.00 6.57 C ATOM 95 O LYS A 6 -3.391 -4.418 6.744 1.00 5.76 O ATOM 96 CB LYS A 6 -1.420 -6.364 7.776 1.00 7.45 C ATOM 97 CG LYS A 6 -1.711 -7.570 8.721 1.00 11.12 C ATOM 98 CD LYS A 6 -0.875 -8.815 8.249 1.00 14.54 C ATOM 99 CE LYS A 6 -0.712 -9.919 9.346 1.00 18.84 C ATOM 100 NZ LYS A 6 0.167 -10.963 8.786 1.00 20.55 N ATOM 0 H LYS A 6 -0.829 -4.973 5.639 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.279 -7.458 6.088 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.340 -6.275 7.657 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.762 -5.453 8.268 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.452 -7.312 9.748 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.775 -7.807 8.710 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.356 -9.253 7.374 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.113 -8.479 7.935 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.280 -9.498 10.254 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.681 -10.337 9.618 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.300 -11.718 9.489 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.268 -11.360 7.929 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.090 -10.548 8.545 1.00 20.55 H new ATOM 114 N THR A 7 -4.509 -6.224 6.099 1.00 7.41 N ATOM 115 CA THR A 7 -5.769 -5.498 6.043 1.00 7.48 C ATOM 116 C THR A 7 -6.437 -5.311 7.410 1.00 8.75 C ATOM 117 O THR A 7 -6.000 -5.733 8.485 1.00 8.58 O ATOM 118 CB THR A 7 -6.718 -6.116 5.078 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.313 -7.275 5.553 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.005 -6.440 3.710 1.00 9.17 C ATOM 0 H THR A 7 -4.583 -7.217 5.879 1.00 7.41 H new ATOM 0 HA THR A 7 -5.508 -4.501 5.689 1.00 7.48 H new ATOM 0 HB THR A 7 -7.502 -5.373 4.932 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.925 -7.630 4.875 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.722 -6.891 3.024 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.616 -5.519 3.275 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.183 -7.134 3.884 1.00 9.17 H new ATOM 128 N LEU A 8 -7.520 -4.500 7.528 1.00 9.84 N ATOM 129 CA LEU A 8 -8.226 -4.191 8.749 1.00 14.15 C ATOM 130 C LEU A 8 -8.799 -5.480 9.341 1.00 17.37 C ATOM 131 O LEU A 8 -8.816 -5.671 10.552 1.00 17.01 O ATOM 132 CB LEU A 8 -9.452 -3.291 8.411 1.00 16.63 C ATOM 133 CG LEU A 8 -10.065 -2.585 9.648 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.456 -1.189 10.025 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.586 -2.398 9.390 1.00 18.59 C ATOM 0 H LEU A 8 -7.927 -4.031 6.718 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.539 -3.702 9.439 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.149 -2.536 7.686 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.219 -3.901 7.934 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.837 -3.234 10.494 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.965 -0.796 10.905 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.394 -1.302 10.241 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.586 -0.498 9.192 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.042 -1.903 10.247 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.732 -1.788 8.498 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.053 -3.372 9.243 1.00 18.59 H new ATOM 147 N THR A 9 -9.373 -6.401 8.532 1.00 18.33 N ATOM 148 CA THR A 9 -9.924 -7.680 9.055 1.00 19.24 C ATOM 149 C THR A 9 -8.934 -8.767 8.726 1.00 19.48 C ATOM 150 O THR A 9 -9.291 -9.903 8.507 1.00 23.14 O ATOM 151 CB THR A 9 -11.344 -8.079 8.611 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.512 -8.234 7.188 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.333 -7.041 9.068 1.00 19.70 C ATOM 0 H THR A 9 -9.468 -6.287 7.523 1.00 18.33 H new ATOM 0 HA THR A 9 -10.056 -7.529 10.126 1.00 19.24 H new ATOM 0 HB THR A 9 -11.515 -9.053 9.069 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.438 -8.489 6.994 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.335 -7.329 8.751 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.304 -6.965 10.155 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.077 -6.076 8.630 1.00 19.70 H new ATOM 161 N GLY A 10 -7.604 -8.468 8.814 1.00 19.43 N ATOM 162 CA GLY A 10 -6.581 -9.456 9.141 1.00 18.74 C ATOM 163 C GLY A 10 -6.158 -10.229 7.983 1.00 17.62 C ATOM 164 O GLY A 10 -5.713 -11.359 8.164 1.00 19.74 O ATOM 0 H GLY A 10 -7.232 -7.531 8.657 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.717 -8.950 9.571 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.966 -10.133 9.904 1.00 18.74 H new ATOM 168 N LYS A 11 -6.186 -9.794 6.715 1.00 13.56 N ATOM 169 CA LYS A 11 -5.720 -10.580 5.581 1.00 11.91 C ATOM 170 C LYS A 11 -4.248 -10.177 5.392 1.00 10.18 C ATOM 171 O LYS A 11 -3.870 -9.007 5.528 1.00 9.10 O ATOM 172 CB LYS A 11 -6.629 -10.395 4.326 1.00 13.43 C ATOM 173 CG LYS A 11 -6.323 -11.349 3.148 1.00 16.69 C ATOM 174 CD LYS A 11 -7.405 -11.227 2.062 1.00 17.92 C ATOM 175 CE LYS A 11 -7.133 -12.230 0.900 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.061 -12.016 -0.220 1.00 21.93 N ATOM 0 H LYS A 11 -6.539 -8.874 6.453 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.784 -11.654 5.754 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.668 -10.534 4.625 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.533 -9.367 3.975 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.347 -11.113 2.725 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.274 -12.377 3.508 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.386 -11.422 2.495 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.424 -10.209 1.673 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.107 -12.116 0.551 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.233 -13.251 1.268 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.689 -12.481 -1.073 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.990 -12.419 0.017 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.162 -10.996 -0.398 1.00 21.93 H new ATOM 190 N THR A 12 -3.447 -11.155 5.025 1.00 9.63 N ATOM 191 CA THR A 12 -2.001 -11.110 4.664 1.00 9.85 C ATOM 192 C THR A 12 -1.937 -11.136 3.181 1.00 11.66 C ATOM 193 O THR A 12 -2.337 -12.171 2.549 1.00 12.33 O ATOM 194 CB THR A 12 -1.176 -12.222 5.263 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.319 -12.099 6.737 1.00 10.91 O ATOM 196 CG2 THR A 12 0.353 -12.080 4.933 1.00 9.63 C ATOM 0 H THR A 12 -3.805 -12.108 4.958 1.00 9.63 H new ATOM 0 HA THR A 12 -1.562 -10.203 5.080 1.00 9.85 H new ATOM 0 HB THR A 12 -1.522 -13.174 4.861 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.950 -12.898 7.169 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.901 -12.905 5.387 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.496 -12.101 3.853 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.725 -11.135 5.330 1.00 9.63 H new ATOM 204 N ILE A 13 -1.483 -10.048 2.598 1.00 10.42 N ATOM 205 CA ILE A 13 -1.319 -9.929 1.168 1.00 11.84 C ATOM 206 C ILE A 13 0.182 -9.708 0.880 1.00 10.55 C ATOM 207 O ILE A 13 0.848 -8.820 1.370 1.00 11.92 O ATOM 208 CB ILE A 13 -2.177 -8.827 0.577 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.677 -9.133 1.024 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.954 -8.709 -0.908 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.803 -8.130 0.609 1.00 16.46 C ATOM 0 H ILE A 13 -1.214 -9.210 3.113 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.660 -10.845 0.686 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.910 -7.838 0.949 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.946 -10.113 0.630 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.689 -9.212 2.111 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.581 -7.912 -1.308 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.906 -8.478 -1.101 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.213 -9.651 -1.391 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.762 -8.482 0.990 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.586 -7.146 1.026 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.847 -8.062 -0.478 1.00 16.46 H new ATOM 223 N THR A 14 0.777 -10.632 0.115 1.00 9.39 N ATOM 224 CA THR A 14 2.230 -10.579 -0.257 1.00 9.63 C ATOM 225 C THR A 14 2.381 -9.993 -1.559 1.00 11.20 C ATOM 226 O THR A 14 1.677 -10.325 -2.486 1.00 11.63 O ATOM 227 CB THR A 14 2.874 -11.920 -0.290 1.00 10.38 C ATOM 228 OG1 THR A 14 2.534 -12.617 0.905 1.00 16.30 O ATOM 229 CG2 THR A 14 4.342 -11.750 -0.256 1.00 11.66 C ATOM 0 H THR A 14 0.285 -11.438 -0.270 1.00 9.39 H new ATOM 0 HA THR A 14 2.717 -9.981 0.514 1.00 9.63 H new ATOM 0 HB THR A 14 2.549 -12.453 -1.184 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.951 -13.504 0.896 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.822 -12.728 -0.280 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.661 -11.168 -1.121 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.627 -11.228 0.658 1.00 11.66 H new ATOM 237 N LEU A 15 3.323 -9.054 -1.647 1.00 8.29 N ATOM 238 CA LEU A 15 3.444 -8.235 -2.888 1.00 9.03 C ATOM 239 C LEU A 15 4.898 -8.104 -3.257 1.00 8.59 C ATOM 240 O LEU A 15 5.785 -8.240 -2.426 1.00 7.79 O ATOM 241 CB LEU A 15 2.880 -6.749 -2.789 1.00 11.08 C ATOM 242 CG LEU A 15 1.369 -6.666 -2.512 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.146 -5.169 -2.283 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.433 -7.251 -3.616 1.00 15.27 C ATOM 0 H LEU A 15 3.997 -8.834 -0.914 1.00 8.29 H new ATOM 0 HA LEU A 15 2.843 -8.769 -3.624 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.413 -6.222 -1.997 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.097 -6.227 -3.721 1.00 11.08 H new ATOM 0 HG LEU A 15 1.097 -7.296 -1.665 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.092 -4.986 -2.074 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.747 -4.837 -1.436 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.440 -4.617 -3.175 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.607 -7.136 -3.310 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.597 -6.717 -4.552 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.655 -8.309 -3.758 1.00 15.27 H new ATOM 256 N GLU A 16 5.125 -7.835 -4.573 1.00 11.04 N ATOM 257 CA GLU A 16 6.396 -7.837 -5.134 1.00 11.50 C ATOM 258 C GLU A 16 6.612 -6.594 -5.913 1.00 10.13 C ATOM 259 O GLU A 16 5.809 -6.177 -6.747 1.00 9.83 O ATOM 260 CB GLU A 16 6.671 -9.031 -6.032 1.00 17.22 C ATOM 261 CG GLU A 16 6.718 -10.371 -5.204 1.00 23.33 C ATOM 262 CD GLU A 16 6.950 -11.635 -6.005 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.449 -11.762 -7.154 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.709 -12.497 -5.484 1.00 28.90 O ATOM 0 H GLU A 16 4.382 -7.614 -5.236 1.00 11.04 H new ATOM 0 HA GLU A 16 7.089 -7.900 -4.295 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.897 -9.100 -6.796 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.619 -8.888 -6.551 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.508 -10.287 -4.458 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.778 -10.474 -4.663 1.00 23.33 H new ATOM 271 N VAL A 17 7.697 -5.856 -5.634 1.00 8.99 N ATOM 272 CA VAL A 17 7.742 -4.409 -5.737 1.00 8.85 C ATOM 273 C VAL A 17 9.203 -3.941 -6.085 1.00 8.04 C ATOM 274 O VAL A 17 10.197 -4.540 -5.695 1.00 8.99 O ATOM 275 CB VAL A 17 7.350 -3.644 -4.470 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.846 -3.578 -4.386 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.781 -4.385 -3.156 1.00 10.54 C ATOM 0 H VAL A 17 8.579 -6.266 -5.326 1.00 8.99 H new ATOM 0 HA VAL A 17 7.009 -4.181 -6.511 1.00 8.85 H new ATOM 0 HB VAL A 17 7.839 -2.672 -4.539 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.555 -3.035 -3.487 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.455 -3.063 -5.263 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.439 -4.588 -4.347 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.477 -3.797 -2.290 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.302 -5.363 -3.116 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.864 -4.511 -3.148 1.00 10.54 H new ATOM 287 N GLU A 18 9.271 -2.800 -6.778 1.00 7.29 N ATOM 288 CA GLU A 18 10.495 -2.097 -7.150 1.00 7.08 C ATOM 289 C GLU A 18 10.574 -0.968 -6.178 1.00 6.45 C ATOM 290 O GLU A 18 9.647 -0.153 -6.110 1.00 5.28 O ATOM 291 CB GLU A 18 10.451 -1.562 -8.603 1.00 10.28 C ATOM 292 CG GLU A 18 11.384 -0.369 -8.963 1.00 12.65 C ATOM 293 CD GLU A 18 12.855 -0.616 -8.616 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.489 -1.584 -9.147 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.469 0.180 -7.858 1.00 18.17 O ATOM 0 H GLU A 18 8.433 -2.322 -7.109 1.00 7.29 H new ATOM 0 HA GLU A 18 11.361 -2.758 -7.116 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.690 -2.389 -9.272 1.00 10.28 H new ATOM 0 HB3 GLU A 18 9.425 -1.263 -8.819 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.301 -0.162 -10.030 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.040 0.522 -8.438 1.00 12.65 H new ATOM 302 N PRO A 19 11.677 -0.785 -5.434 1.00 7.24 N ATOM 303 CA PRO A 19 11.767 0.291 -4.456 1.00 7.07 C ATOM 304 C PRO A 19 11.551 1.705 -5.019 1.00 6.65 C ATOM 305 O PRO A 19 11.076 2.549 -4.270 1.00 6.37 O ATOM 306 CB PRO A 19 13.168 0.139 -3.873 1.00 7.61 C ATOM 307 CG PRO A 19 13.481 -1.397 -3.997 1.00 8.16 C ATOM 308 CD PRO A 19 12.730 -1.818 -5.238 1.00 7.49 C ATOM 0 HA PRO A 19 10.966 0.200 -3.723 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.894 0.738 -4.423 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.204 0.469 -2.835 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.551 -1.581 -4.095 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.142 -1.947 -3.119 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.395 -1.870 -6.100 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.291 -2.808 -5.114 1.00 7.49 H new ATOM 316 N SER A 20 11.898 1.865 -6.314 1.00 6.80 N ATOM 317 CA SER A 20 11.727 3.126 -7.025 1.00 6.28 C ATOM 318 C SER A 20 10.376 3.255 -7.787 1.00 8.45 C ATOM 319 O SER A 20 10.224 4.195 -8.569 1.00 7.26 O ATOM 320 CB SER A 20 12.901 3.297 -7.966 1.00 8.57 C ATOM 321 OG SER A 20 14.143 2.741 -7.466 1.00 11.13 O ATOM 0 H SER A 20 12.301 1.121 -6.883 1.00 6.80 H new ATOM 0 HA SER A 20 11.698 3.923 -6.282 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.661 2.825 -8.919 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.044 4.359 -8.163 1.00 8.57 H new ATOM 0 HG SER A 20 14.162 1.776 -7.637 1.00 11.13 H new ATOM 327 N ASP A 21 9.397 2.443 -7.497 1.00 7.50 N ATOM 328 CA ASP A 21 8.098 2.617 -8.067 1.00 7.70 C ATOM 329 C ASP A 21 7.080 3.226 -7.028 1.00 7.08 C ATOM 330 O ASP A 21 7.332 3.280 -5.839 1.00 8.11 O ATOM 331 CB ASP A 21 7.657 1.212 -8.471 1.00 11.00 C ATOM 332 CG ASP A 21 6.473 1.202 -9.395 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.384 2.213 -10.151 1.00 14.36 O ATOM 334 OD2 ASP A 21 5.590 0.308 -9.285 1.00 18.03 O ATOM 0 H ASP A 21 9.480 1.648 -6.863 1.00 7.50 H new ATOM 0 HA ASP A 21 8.125 3.311 -8.907 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.490 0.702 -8.955 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.413 0.643 -7.574 1.00 11.00 H new ATOM 339 N THR A 22 5.931 3.780 -7.533 1.00 5.37 N ATOM 340 CA THR A 22 5.020 4.604 -6.710 1.00 6.01 C ATOM 341 C THR A 22 4.119 3.788 -5.826 1.00 8.01 C ATOM 342 O THR A 22 3.753 2.645 -6.117 1.00 8.11 O ATOM 343 CB THR A 22 4.155 5.574 -7.511 1.00 8.92 C ATOM 344 OG1 THR A 22 3.211 4.957 -8.326 1.00 10.22 O ATOM 345 CG2 THR A 22 5.035 6.460 -8.410 1.00 9.65 C ATOM 0 H THR A 22 5.627 3.664 -8.500 1.00 5.37 H new ATOM 0 HA THR A 22 5.707 5.185 -6.094 1.00 6.01 H new ATOM 0 HB THR A 22 3.621 6.158 -6.762 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.696 5.640 -8.804 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.404 7.146 -8.975 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.728 7.030 -7.792 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.597 5.832 -9.101 1.00 9.65 H new ATOM 353 N ILE A 23 3.656 4.396 -4.757 1.00 8.32 N ATOM 354 CA ILE A 23 2.608 3.899 -3.901 1.00 9.92 C ATOM 355 C ILE A 23 1.330 3.611 -4.557 1.00 10.01 C ATOM 356 O ILE A 23 0.744 2.566 -4.270 1.00 8.71 O ATOM 357 CB ILE A 23 2.404 5.023 -2.904 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.642 5.115 -1.939 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.090 4.979 -2.042 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.696 3.919 -1.024 1.00 12.30 C ATOM 0 H ILE A 23 4.021 5.297 -4.447 1.00 8.32 H new ATOM 0 HA ILE A 23 2.910 2.938 -3.486 1.00 9.92 H new ATOM 0 HB ILE A 23 2.297 5.908 -3.532 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.561 5.174 -2.523 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.581 6.029 -1.348 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.066 5.837 -1.371 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.222 5.009 -2.700 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.070 4.060 -1.457 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.560 4.004 -0.365 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.786 3.878 -0.425 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.781 3.009 -1.619 1.00 12.30 H new ATOM 372 N GLU A 24 0.879 4.380 -5.587 1.00 9.54 N ATOM 373 CA GLU A 24 -0.326 4.055 -6.294 1.00 11.81 C ATOM 374 C GLU A 24 -0.249 2.707 -6.991 1.00 11.14 C ATOM 375 O GLU A 24 -1.166 1.945 -7.016 1.00 10.62 O ATOM 376 CB GLU A 24 -0.630 5.112 -7.406 1.00 19.24 C ATOM 377 CG GLU A 24 -1.820 4.824 -8.246 1.00 27.76 C ATOM 378 CD GLU A 24 -1.839 5.856 -9.373 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.310 5.686 -10.491 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.497 6.915 -9.194 1.00 36.51 O ATOM 0 H GLU A 24 1.352 5.220 -5.922 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.108 4.038 -5.534 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.766 6.084 -6.933 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.242 5.193 -8.055 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.769 3.813 -8.651 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.733 4.885 -7.653 1.00 27.76 H new ATOM 387 N ASN A 25 0.984 2.369 -7.498 1.00 9.43 N ATOM 388 CA ASN A 25 1.322 1.141 -8.191 1.00 10.96 C ATOM 389 C ASN A 25 1.177 -0.072 -7.253 1.00 9.68 C ATOM 390 O ASN A 25 0.655 -1.115 -7.574 1.00 9.33 O ATOM 391 CB ASN A 25 2.684 1.206 -8.845 1.00 16.78 C ATOM 392 CG ASN A 25 2.564 1.835 -10.248 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.462 2.168 -10.716 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.694 2.132 -10.941 1.00 24.70 N ATOM 0 H ASN A 25 1.784 2.996 -7.414 1.00 9.43 H new ATOM 0 HA ASN A 25 0.609 1.014 -9.005 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.364 1.795 -8.230 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.109 0.205 -8.921 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.631 2.622 -11.833 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.605 1.865 -10.569 1.00 24.70 H new ATOM 401 N VAL A 26 1.493 0.085 -5.930 1.00 6.52 N ATOM 402 CA VAL A 26 1.236 -0.884 -4.847 1.00 5.53 C ATOM 403 C VAL A 26 -0.264 -1.139 -4.741 1.00 4.42 C ATOM 404 O VAL A 26 -0.732 -2.269 -4.695 1.00 3.40 O ATOM 405 CB VAL A 26 1.703 -0.426 -3.560 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.354 -1.374 -2.423 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.234 -0.341 -3.535 1.00 8.12 C ATOM 0 H VAL A 26 1.952 0.929 -5.589 1.00 6.52 H new ATOM 0 HA VAL A 26 1.783 -1.792 -5.103 1.00 5.53 H new ATOM 0 HB VAL A 26 1.217 0.540 -3.421 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.733 -0.971 -1.484 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.271 -1.483 -2.360 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.807 -2.348 -2.609 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.563 0.006 -2.556 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.656 -1.326 -3.731 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.572 0.358 -4.300 1.00 8.12 H new ATOM 417 N LYS A 27 -1.058 -0.084 -4.794 1.00 2.64 N ATOM 418 CA LYS A 27 -2.516 -0.061 -4.788 1.00 4.14 C ATOM 419 C LYS A 27 -3.086 -0.840 -5.974 1.00 5.58 C ATOM 420 O LYS A 27 -4.076 -1.595 -5.907 1.00 4.11 O ATOM 421 CB LYS A 27 -3.110 1.316 -4.524 1.00 3.97 C ATOM 422 CG LYS A 27 -2.552 1.963 -3.233 1.00 7.45 C ATOM 423 CD LYS A 27 -3.123 3.356 -3.078 1.00 9.02 C ATOM 424 CE LYS A 27 -2.794 3.971 -1.665 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.185 5.343 -1.551 1.00 15.47 N ATOM 0 H LYS A 27 -0.670 0.858 -4.847 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.859 -0.610 -3.911 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.901 1.967 -5.373 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.194 1.232 -4.446 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.811 1.354 -2.367 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.464 2.008 -3.277 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.721 4.002 -3.858 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.204 3.323 -3.217 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.299 3.389 -0.894 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.724 3.887 -1.478 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.570 5.823 -0.863 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.097 5.807 -2.477 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.172 5.397 -1.229 1.00 15.47 H new ATOM 439 N ALA A 28 -2.434 -0.621 -7.150 1.00 6.61 N ATOM 440 CA ALA A 28 -2.823 -1.194 -8.453 1.00 7.74 C ATOM 441 C ALA A 28 -2.570 -2.684 -8.448 1.00 9.17 C ATOM 442 O ALA A 28 -3.356 -3.437 -8.981 1.00 11.45 O ATOM 443 CB ALA A 28 -2.095 -0.469 -9.553 1.00 7.68 C ATOM 0 H ALA A 28 -1.607 -0.027 -7.210 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.889 -1.059 -8.634 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.380 -0.890 -10.517 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.357 0.589 -9.527 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.020 -0.580 -9.412 1.00 7.68 H new ATOM 449 N LYS A 29 -1.523 -3.160 -7.815 1.00 8.96 N ATOM 450 CA LYS A 29 -1.277 -4.543 -7.583 1.00 7.90 C ATOM 451 C LYS A 29 -2.352 -5.217 -6.727 1.00 6.92 C ATOM 452 O LYS A 29 -2.867 -6.290 -7.010 1.00 6.87 O ATOM 453 CB LYS A 29 0.042 -4.814 -6.853 1.00 10.28 C ATOM 454 CG LYS A 29 1.250 -4.476 -7.781 1.00 14.94 C ATOM 455 CD LYS A 29 2.511 -4.142 -6.856 1.00 19.69 C ATOM 456 CE LYS A 29 3.655 -3.691 -7.788 1.00 22.63 C ATOM 457 NZ LYS A 29 4.202 -4.817 -8.510 1.00 24.98 N ATOM 0 H LYS A 29 -0.793 -2.557 -7.435 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.261 -4.953 -8.593 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.093 -4.214 -5.944 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.089 -5.859 -6.548 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.472 -5.317 -8.438 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.012 -3.626 -8.421 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.266 -3.357 -6.140 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.808 -5.018 -6.279 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.284 -2.947 -8.493 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.440 -3.212 -7.203 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.992 -4.497 -9.105 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.544 -5.530 -7.834 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.464 -5.236 -9.111 1.00 24.98 H new ATOM 471 N ILE A 30 -2.751 -4.547 -5.577 1.00 4.57 N ATOM 472 CA ILE A 30 -3.973 -4.953 -4.831 1.00 5.58 C ATOM 473 C ILE A 30 -5.268 -4.901 -5.580 1.00 7.26 C ATOM 474 O ILE A 30 -6.113 -5.777 -5.507 1.00 9.46 O ATOM 475 CB ILE A 30 -4.029 -4.228 -3.494 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.921 -4.787 -2.598 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.381 -4.356 -2.794 1.00 2.78 C ATOM 478 CD1 ILE A 30 -3.051 -4.361 -1.099 1.00 2.00 C ATOM 0 H ILE A 30 -2.252 -3.754 -5.174 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.863 -6.024 -4.663 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.886 -3.164 -3.684 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.930 -5.875 -2.660 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.955 -4.454 -2.979 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.353 -3.817 -1.847 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.161 -3.935 -3.429 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.595 -5.408 -2.606 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -2.232 -4.794 -0.525 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.011 -3.274 -1.025 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -4.001 -4.717 -0.701 1.00 2.00 H new ATOM 490 N GLN A 31 -5.447 -3.880 -6.499 1.00 7.06 N ATOM 491 CA GLN A 31 -6.622 -3.763 -7.410 1.00 8.67 C ATOM 492 C GLN A 31 -6.657 -4.987 -8.307 1.00 10.90 C ATOM 493 O GLN A 31 -7.687 -5.509 -8.566 1.00 9.63 O ATOM 494 CB GLN A 31 -6.572 -2.470 -8.250 1.00 9.12 C ATOM 495 CG GLN A 31 -7.915 -2.184 -8.965 1.00 10.76 C ATOM 496 CD GLN A 31 -7.906 -0.939 -9.806 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.797 -0.055 -9.715 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.020 -0.791 -10.779 1.00 14.76 N ATOM 0 H GLN A 31 -4.773 -3.124 -6.617 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.531 -3.710 -6.812 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.320 -1.629 -7.604 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.778 -2.551 -8.992 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.167 -3.035 -9.597 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.703 -2.099 -8.216 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.276 -1.478 -10.900 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.082 0.010 -11.408 1.00 14.76 H new ATOM 507 N ASP A 32 -5.500 -5.473 -8.837 1.00 10.93 N ATOM 508 CA ASP A 32 -5.310 -6.700 -9.665 1.00 14.01 C ATOM 509 C ASP A 32 -5.769 -7.897 -8.882 1.00 14.04 C ATOM 510 O ASP A 32 -6.447 -8.726 -9.378 1.00 13.39 O ATOM 511 CB ASP A 32 -3.831 -6.835 -10.210 1.00 18.01 C ATOM 512 CG ASP A 32 -3.720 -7.918 -11.222 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.472 -8.029 -12.217 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.769 -8.746 -11.094 1.00 26.29 O ATOM 0 H ASP A 32 -4.616 -4.986 -8.688 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.925 -6.626 -10.562 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.517 -5.889 -10.652 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.154 -7.040 -9.381 1.00 18.01 H new ATOM 519 N LYS A 33 -5.501 -8.035 -7.539 1.00 14.22 N ATOM 520 CA LYS A 33 -5.916 -9.202 -6.781 1.00 14.00 C ATOM 521 C LYS A 33 -7.346 -9.041 -6.278 1.00 12.37 C ATOM 522 O LYS A 33 -8.237 -9.886 -6.446 1.00 12.17 O ATOM 523 CB LYS A 33 -4.971 -9.263 -5.553 1.00 18.62 C ATOM 524 CG LYS A 33 -3.586 -9.776 -5.985 1.00 24.00 C ATOM 525 CD LYS A 33 -2.601 -9.908 -4.857 1.00 27.61 C ATOM 526 CE LYS A 33 -1.190 -10.300 -5.231 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.215 -11.687 -5.663 1.00 30.06 N ATOM 0 H LYS A 33 -4.999 -7.338 -6.989 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.872 -10.099 -7.399 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.879 -8.274 -5.104 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.391 -9.920 -4.792 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.704 -10.747 -6.466 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.176 -9.098 -6.733 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.561 -8.956 -4.327 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.985 -10.648 -4.155 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.814 -9.658 -6.028 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.521 -10.177 -4.380 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.422 -12.200 -5.228 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.112 -12.125 -5.372 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.129 -11.730 -6.699 1.00 30.06 H new ATOM 541 N GLU A 34 -7.715 -7.882 -5.643 1.00 10.11 N ATOM 542 CA GLU A 34 -8.952 -7.940 -4.849 1.00 10.07 C ATOM 543 C GLU A 34 -10.107 -7.160 -5.390 1.00 9.32 C ATOM 544 O GLU A 34 -11.234 -7.084 -4.879 1.00 11.61 O ATOM 545 CB GLU A 34 -8.571 -7.273 -3.577 1.00 14.77 C ATOM 546 CG GLU A 34 -7.384 -7.966 -2.833 1.00 18.75 C ATOM 547 CD GLU A 34 -7.722 -9.327 -2.236 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.465 -9.389 -1.223 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.167 -10.275 -2.725 1.00 21.95 O ATOM 0 H GLU A 34 -7.221 -6.990 -5.666 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.285 -8.977 -4.802 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.301 -6.238 -3.787 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.438 -7.249 -2.916 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.554 -8.085 -3.530 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.038 -7.309 -2.035 1.00 18.75 H new ATOM 556 N GLY A 35 -9.774 -6.372 -6.445 1.00 7.22 N ATOM 557 CA GLY A 35 -10.645 -5.480 -7.287 1.00 6.29 C ATOM 558 C GLY A 35 -11.098 -4.206 -6.638 1.00 6.93 C ATOM 559 O GLY A 35 -11.942 -3.474 -7.127 1.00 7.41 O ATOM 0 H GLY A 35 -8.806 -6.334 -6.764 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.101 -5.228 -8.197 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.527 -6.045 -7.588 1.00 6.29 H new ATOM 563 N ILE A 36 -10.493 -3.918 -5.418 1.00 5.86 N ATOM 564 CA ILE A 36 -10.715 -2.610 -4.676 1.00 6.07 C ATOM 565 C ILE A 36 -9.924 -1.506 -5.491 1.00 6.36 C ATOM 566 O ILE A 36 -8.710 -1.630 -5.736 1.00 6.18 O ATOM 567 CB ILE A 36 -10.198 -2.738 -3.231 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.890 -3.901 -2.555 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.336 -1.389 -2.484 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.336 -4.345 -1.156 1.00 9.49 C ATOM 0 H ILE A 36 -9.862 -4.561 -4.940 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.770 -2.345 -4.607 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.131 -2.962 -3.220 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.943 -3.646 -2.437 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.843 -4.759 -3.226 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.966 -1.498 -1.465 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.755 -0.626 -3.001 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.385 -1.092 -2.460 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.920 -5.186 -0.784 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.293 -4.644 -1.256 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.410 -3.514 -0.455 1.00 9.49 H new ATOM 582 N PRO A 37 -10.486 -0.363 -5.842 1.00 8.65 N ATOM 583 CA PRO A 37 -9.729 0.622 -6.657 1.00 9.18 C ATOM 584 C PRO A 37 -8.777 1.472 -5.762 1.00 9.85 C ATOM 585 O PRO A 37 -9.132 1.762 -4.588 1.00 8.51 O ATOM 586 CB PRO A 37 -10.847 1.596 -7.130 1.00 11.42 C ATOM 587 CG PRO A 37 -11.917 1.472 -6.001 1.00 9.27 C ATOM 588 CD PRO A 37 -11.876 -0.015 -5.614 1.00 8.33 C ATOM 0 HA PRO A 37 -9.141 0.138 -7.437 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.479 2.617 -7.227 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.249 1.308 -8.101 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.678 2.112 -5.152 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.906 1.766 -6.354 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.168 -0.172 -4.576 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.550 -0.613 -6.228 1.00 8.33 H new ATOM 596 N PRO A 38 -7.502 1.757 -6.209 1.00 8.71 N ATOM 597 CA PRO A 38 -6.525 2.656 -5.530 1.00 9.08 C ATOM 598 C PRO A 38 -7.045 3.866 -4.790 1.00 9.28 C ATOM 599 O PRO A 38 -6.566 4.090 -3.697 1.00 6.50 O ATOM 600 CB PRO A 38 -5.474 3.031 -6.612 1.00 10.31 C ATOM 601 CG PRO A 38 -5.523 1.893 -7.588 1.00 10.81 C ATOM 602 CD PRO A 38 -6.954 1.384 -7.489 1.00 12.00 C ATOM 0 HA PRO A 38 -6.114 2.097 -4.689 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.719 3.978 -7.093 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.480 3.141 -6.179 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.286 2.224 -8.599 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.804 1.115 -7.331 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.558 1.804 -8.293 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.976 0.301 -7.606 1.00 12.00 H new ATOM 610 N ASP A 39 -7.972 4.664 -5.304 1.00 11.20 N ATOM 611 CA ASP A 39 -8.671 5.751 -4.655 1.00 14.96 C ATOM 612 C ASP A 39 -9.268 5.478 -3.330 1.00 13.99 C ATOM 613 O ASP A 39 -9.119 6.237 -2.427 1.00 13.75 O ATOM 614 CB ASP A 39 -9.790 6.297 -5.589 1.00 24.16 C ATOM 615 CG ASP A 39 -9.333 6.780 -6.943 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.989 5.977 -7.802 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.346 8.010 -7.145 1.00 35.55 O ATOM 0 H ASP A 39 -8.276 4.552 -6.271 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.879 6.476 -4.466 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.532 5.512 -5.735 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.293 7.120 -5.081 1.00 24.16 H new ATOM 622 N GLN A 40 -9.815 4.310 -3.208 1.00 11.60 N ATOM 623 CA GLN A 40 -10.377 3.817 -1.928 1.00 10.76 C ATOM 624 C GLN A 40 -9.260 3.478 -0.955 1.00 8.01 C ATOM 625 O GLN A 40 -9.425 3.661 0.246 1.00 8.96 O ATOM 626 CB GLN A 40 -11.343 2.656 -2.260 1.00 11.14 C ATOM 627 CG GLN A 40 -12.291 2.448 -1.014 1.00 14.85 C ATOM 628 CD GLN A 40 -13.259 1.263 -1.117 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.245 0.369 -0.251 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.060 1.226 -2.153 1.00 18.16 N ATOM 0 H GLN A 40 -9.899 3.647 -3.978 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.958 4.578 -1.408 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.927 2.888 -3.151 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.786 1.744 -2.473 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.673 2.315 -0.126 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.872 3.358 -0.864 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.040 1.979 -2.840 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.704 0.444 -2.272 1.00 18.16 H new ATOM 639 N GLN A 41 -8.110 2.920 -1.414 1.00 6.52 N ATOM 640 CA GLN A 41 -7.193 2.383 -0.460 1.00 3.87 C ATOM 641 C GLN A 41 -6.252 3.434 0.181 1.00 4.79 C ATOM 642 O GLN A 41 -5.681 4.286 -0.459 1.00 6.34 O ATOM 643 CB GLN A 41 -6.216 1.369 -1.139 1.00 4.20 C ATOM 644 CG GLN A 41 -6.862 0.237 -1.932 1.00 3.20 C ATOM 645 CD GLN A 41 -5.839 -0.490 -2.784 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.693 -0.824 -2.375 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.178 -0.783 -4.042 1.00 7.13 N ATOM 0 H GLN A 41 -7.833 2.846 -2.393 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.840 1.938 0.296 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.558 1.923 -1.808 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.587 0.929 -0.365 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.334 -0.467 -1.247 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.650 0.639 -2.569 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.099 -0.523 -4.396 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.516 -1.267 -4.649 1.00 7.13 H new ATOM 656 N ARG A 42 -6.087 3.252 1.494 1.00 5.73 N ATOM 657 CA ARG A 42 -5.244 4.083 2.307 1.00 6.97 C ATOM 658 C ARG A 42 -4.224 3.189 2.887 1.00 7.15 C ATOM 659 O ARG A 42 -4.471 2.113 3.453 1.00 7.33 O ATOM 660 CB ARG A 42 -6.026 4.836 3.428 1.00 13.23 C ATOM 661 CG ARG A 42 -6.998 5.914 2.921 1.00 21.27 C ATOM 662 CD ARG A 42 -7.630 6.868 3.955 1.00 26.14 C ATOM 663 NE ARG A 42 -8.320 7.909 3.159 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.957 8.963 3.772 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.312 9.013 5.065 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.265 9.955 2.982 1.00 36.39 N ATOM 0 H ARG A 42 -6.550 2.507 2.015 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.800 4.869 1.696 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.587 4.107 4.013 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.308 5.302 4.103 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.468 6.522 2.187 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.808 5.411 2.393 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.330 6.339 4.601 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.870 7.307 4.601 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.323 7.843 2.141 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.111 8.224 5.680 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.783 9.840 5.433 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.031 9.909 1.990 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.740 10.777 3.356 1.00 36.39 H new ATOM 680 N LEU A 43 -2.905 3.618 2.848 1.00 4.65 N ATOM 681 CA LEU A 43 -1.718 2.830 3.338 1.00 3.51 C ATOM 682 C LEU A 43 -1.033 3.491 4.457 1.00 5.56 C ATOM 683 O LEU A 43 -0.648 4.651 4.395 1.00 4.19 O ATOM 684 CB LEU A 43 -0.608 2.561 2.299 1.00 3.74 C ATOM 685 CG LEU A 43 -0.959 1.411 1.371 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.002 1.316 0.247 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.044 0.053 2.138 1.00 6.41 C ATOM 0 H LEU A 43 -2.643 4.529 2.471 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.187 1.887 3.617 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.438 3.462 1.710 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.325 2.337 2.816 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.946 1.623 0.961 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.281 0.483 -0.399 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.022 2.243 -0.327 1.00 9.55 H new ATOM 0 HD13 LEU A 43 1.002 1.152 0.637 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.297 -0.744 1.439 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.082 -0.163 2.602 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.812 0.118 2.908 1.00 6.41 H new ATOM 699 N ILE A 44 -0.809 2.733 5.488 1.00 4.58 N ATOM 700 CA ILE A 44 -0.172 3.248 6.704 1.00 5.55 C ATOM 701 C ILE A 44 0.974 2.399 7.090 1.00 5.46 C ATOM 702 O ILE A 44 0.793 1.183 7.276 1.00 6.04 O ATOM 703 CB ILE A 44 -1.063 3.276 7.926 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.353 4.090 7.711 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.247 3.977 9.052 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.543 3.289 7.152 1.00 13.90 C ATOM 0 H ILE A 44 -1.054 1.744 5.529 1.00 4.58 H new ATOM 0 HA ILE A 44 0.106 4.267 6.435 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.356 2.254 8.165 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.648 4.533 8.662 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.136 4.913 7.030 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.847 4.024 9.961 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.664 3.411 9.247 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.014 4.987 8.737 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.403 3.948 7.036 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.275 2.868 6.183 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.795 2.483 7.841 1.00 13.90 H new ATOM 718 N PHE A 45 2.200 2.999 7.175 1.00 6.75 N ATOM 719 CA PHE A 45 3.491 2.361 7.366 1.00 4.70 C ATOM 720 C PHE A 45 4.021 3.178 8.502 1.00 6.34 C ATOM 721 O PHE A 45 4.269 4.392 8.259 1.00 5.45 O ATOM 722 CB PHE A 45 4.408 2.369 6.078 1.00 5.51 C ATOM 723 CG PHE A 45 5.631 1.554 6.351 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.603 0.223 6.705 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.885 2.165 6.090 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.781 -0.380 7.089 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.101 1.482 6.313 1.00 6.64 C ATOM 728 CZ PHE A 45 8.092 0.171 6.815 1.00 6.84 C ATOM 0 H PHE A 45 2.291 4.012 7.104 1.00 6.75 H new ATOM 0 HA PHE A 45 3.442 1.291 7.568 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.865 1.960 5.226 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.686 3.391 5.819 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.679 -0.335 6.682 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.910 3.176 5.712 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.723 -1.316 7.624 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.040 1.970 6.097 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.000 -0.388 6.985 1.00 6.84 H new ATOM 738 N ALA A 46 4.317 2.614 9.650 1.00 6.53 N ATOM 739 CA ALA A 46 4.836 3.220 10.926 1.00 7.15 C ATOM 740 C ALA A 46 4.605 4.696 11.233 1.00 9.00 C ATOM 741 O ALA A 46 5.446 5.605 11.127 1.00 11.15 O ATOM 742 CB ALA A 46 6.325 2.808 11.206 1.00 8.99 C ATOM 0 H ALA A 46 4.198 1.607 9.760 1.00 6.53 H new ATOM 0 HA ALA A 46 4.150 2.760 11.637 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.661 3.267 12.136 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.393 1.723 11.291 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.957 3.148 10.385 1.00 8.99 H new ATOM 748 N GLY A 47 3.312 4.906 11.547 1.00 9.35 N ATOM 749 CA GLY A 47 2.755 6.207 11.697 1.00 11.68 C ATOM 750 C GLY A 47 2.628 7.118 10.544 1.00 11.14 C ATOM 751 O GLY A 47 2.107 8.258 10.678 1.00 13.93 O ATOM 0 H GLY A 47 2.643 4.151 11.699 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.756 6.080 12.115 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.351 6.725 12.448 1.00 11.68 H new ATOM 755 N LYS A 48 2.977 6.722 9.305 1.00 10.47 N ATOM 756 CA LYS A 48 2.834 7.575 8.163 1.00 8.82 C ATOM 757 C LYS A 48 1.872 7.109 7.059 1.00 7.68 C ATOM 758 O LYS A 48 1.910 5.975 6.588 1.00 6.47 O ATOM 759 CB LYS A 48 4.249 7.609 7.424 1.00 9.74 C ATOM 760 CG LYS A 48 4.432 8.555 6.234 1.00 14.14 C ATOM 761 CD LYS A 48 4.702 9.991 6.686 1.00 16.32 C ATOM 762 CE LYS A 48 4.785 10.963 5.439 1.00 20.04 C ATOM 763 NZ LYS A 48 4.968 12.330 5.949 1.00 23.92 N ATOM 0 H LYS A 48 3.362 5.802 9.093 1.00 10.47 H new ATOM 0 HA LYS A 48 2.451 8.510 8.572 1.00 8.82 H new ATOM 0 HB2 LYS A 48 5.005 7.862 8.168 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.467 6.598 7.080 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.260 8.207 5.617 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.538 8.532 5.611 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.910 10.321 7.359 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.635 10.031 7.248 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.615 10.683 4.790 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.876 10.896 4.841 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.026 12.994 5.150 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 4.161 12.586 6.554 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.846 12.379 6.504 1.00 23.92 H new ATOM 777 N GLN A 49 0.981 7.990 6.619 1.00 8.89 N ATOM 778 CA GLN A 49 -0.025 7.689 5.645 1.00 7.18 C ATOM 779 C GLN A 49 0.460 8.135 4.282 1.00 8.23 C ATOM 780 O GLN A 49 0.636 9.282 3.902 1.00 9.70 O ATOM 781 CB GLN A 49 -1.363 8.423 5.997 1.00 11.67 C ATOM 782 CG GLN A 49 -2.586 7.771 5.265 1.00 15.82 C ATOM 783 CD GLN A 49 -3.892 8.509 5.559 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.938 7.956 5.919 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.822 9.843 5.509 1.00 20.67 N ATOM 0 H GLN A 49 0.950 8.955 6.948 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.211 6.615 5.640 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.524 8.392 7.075 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.288 9.474 5.716 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.405 7.769 4.190 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.681 6.730 5.575 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.959 10.298 5.212 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.632 10.406 5.768 1.00 20.67 H new ATOM 794 N LEU A 50 0.805 7.105 3.502 1.00 6.51 N ATOM 795 CA LEU A 50 1.611 7.183 2.284 1.00 7.41 C ATOM 796 C LEU A 50 0.871 7.869 1.131 1.00 8.27 C ATOM 797 O LEU A 50 -0.365 7.780 1.046 1.00 8.34 O ATOM 798 CB LEU A 50 2.302 5.899 1.804 1.00 7.13 C ATOM 799 CG LEU A 50 2.862 4.979 2.961 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.005 3.488 2.625 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.208 5.593 3.408 1.00 9.11 C ATOM 0 H LEU A 50 0.515 6.151 3.715 1.00 6.51 H new ATOM 0 HA LEU A 50 2.439 7.810 2.614 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.594 5.322 1.210 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.125 6.171 1.143 1.00 7.13 H new ATOM 0 HG LEU A 50 2.123 4.969 3.762 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.397 2.956 3.492 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.030 3.080 2.359 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.690 3.368 1.785 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.635 4.990 4.209 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.897 5.614 2.563 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.043 6.609 3.767 1.00 9.11 H new ATOM 813 N GLU A 51 1.618 8.598 0.241 1.00 9.43 N ATOM 814 CA GLU A 51 1.058 9.467 -0.816 1.00 11.90 C ATOM 815 C GLU A 51 1.228 8.848 -2.142 1.00 11.49 C ATOM 816 O GLU A 51 2.317 8.323 -2.456 1.00 9.88 O ATOM 817 CB GLU A 51 1.802 10.815 -0.829 1.00 16.56 C ATOM 818 CG GLU A 51 1.450 11.708 0.405 1.00 26.06 C ATOM 819 CD GLU A 51 2.135 13.068 0.298 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.968 13.796 -0.725 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.915 13.463 1.214 1.00 32.13 O ATOM 0 H GLU A 51 2.638 8.589 0.249 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.002 9.611 -0.606 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.876 10.633 -0.846 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.555 11.353 -1.744 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.370 11.843 0.467 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.762 11.209 1.322 1.00 26.06 H new ATOM 828 N ASP A 52 0.162 8.912 -3.029 1.00 12.71 N ATOM 829 CA ASP A 52 -0.023 8.015 -4.117 1.00 16.56 C ATOM 830 C ASP A 52 1.095 8.096 -5.134 1.00 15.83 C ATOM 831 O ASP A 52 1.509 7.222 -5.868 1.00 17.21 O ATOM 832 CB ASP A 52 -1.370 8.253 -4.767 1.00 21.05 C ATOM 833 CG ASP A 52 -2.448 7.900 -3.799 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.856 6.716 -3.801 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.017 8.815 -3.115 1.00 28.37 O ATOM 0 H ASP A 52 -0.572 9.617 -2.959 1.00 12.71 H new ATOM 0 HA ASP A 52 0.002 7.003 -3.713 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.463 9.296 -5.069 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.463 7.650 -5.670 1.00 21.05 H new ATOM 840 N GLY A 53 1.531 9.357 -5.253 1.00 15.00 N ATOM 841 CA GLY A 53 2.556 9.733 -6.235 1.00 11.77 C ATOM 842 C GLY A 53 3.976 9.503 -5.793 1.00 11.10 C ATOM 843 O GLY A 53 4.925 9.723 -6.576 1.00 11.25 O ATOM 0 H GLY A 53 1.191 10.132 -4.683 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.382 9.171 -7.153 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.434 10.788 -6.479 1.00 11.77 H new ATOM 847 N ARG A 54 4.235 9.079 -4.510 1.00 8.53 N ATOM 848 CA ARG A 54 5.572 8.926 -4.037 1.00 9.05 C ATOM 849 C ARG A 54 6.001 7.497 -4.107 1.00 8.96 C ATOM 850 O ARG A 54 5.162 6.654 -4.137 1.00 11.60 O ATOM 851 CB ARG A 54 5.558 9.490 -2.591 1.00 7.97 C ATOM 852 CG ARG A 54 5.174 10.911 -2.410 1.00 9.62 C ATOM 853 CD ARG A 54 6.076 12.000 -3.068 1.00 12.20 C ATOM 854 NE ARG A 54 5.429 13.343 -2.971 1.00 18.23 N ATOM 855 CZ ARG A 54 6.015 14.559 -3.125 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.309 14.671 -3.159 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.255 15.658 -3.056 1.00 23.38 N ATOM 0 H ARG A 54 3.514 8.851 -3.826 1.00 8.53 H new ATOM 0 HA ARG A 54 6.299 9.462 -4.647 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.875 8.880 -1.999 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.554 9.355 -2.168 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.163 11.036 -2.797 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.133 11.113 -1.340 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.048 12.022 -2.576 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.254 11.750 -4.114 1.00 12.20 H new ATOM 0 HE ARG A 54 4.430 13.348 -2.765 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.895 13.841 -3.070 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.739 15.589 -3.275 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.252 15.575 -2.890 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.679 16.579 -3.169 1.00 23.38 H new ATOM 871 N THR A 55 7.303 7.265 -4.087 1.00 9.05 N ATOM 872 CA THR A 55 7.933 6.016 -4.242 1.00 9.03 C ATOM 873 C THR A 55 8.136 5.389 -2.921 1.00 8.15 C ATOM 874 O THR A 55 8.189 6.065 -1.911 1.00 5.91 O ATOM 875 CB THR A 55 9.180 5.886 -5.101 1.00 11.15 C ATOM 876 OG1 THR A 55 10.383 6.363 -4.514 1.00 11.95 O ATOM 877 CG2 THR A 55 9.008 6.735 -6.405 1.00 11.71 C ATOM 0 H THR A 55 7.976 8.019 -3.950 1.00 9.05 H new ATOM 0 HA THR A 55 7.212 5.484 -4.863 1.00 9.03 H new ATOM 0 HB THR A 55 9.273 4.812 -5.263 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.126 6.235 -5.140 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.903 6.641 -7.021 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.144 6.374 -6.963 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.857 7.782 -6.141 1.00 11.71 H new ATOM 885 N LEU A 56 8.288 4.033 -2.885 1.00 6.91 N ATOM 886 CA LEU A 56 8.548 3.283 -1.675 1.00 8.29 C ATOM 887 C LEU A 56 9.909 3.716 -1.111 1.00 8.05 C ATOM 888 O LEU A 56 10.052 3.941 0.116 1.00 10.17 O ATOM 889 CB LEU A 56 8.571 1.817 -2.058 1.00 6.60 C ATOM 890 CG LEU A 56 7.293 1.062 -2.390 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.582 -0.391 -2.908 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.255 0.995 -1.267 1.00 8.64 C ATOM 0 H LEU A 56 8.228 3.448 -3.718 1.00 6.91 H new ATOM 0 HA LEU A 56 7.787 3.459 -0.915 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.227 1.726 -2.924 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.050 1.283 -1.238 1.00 6.60 H new ATOM 0 HG LEU A 56 6.851 1.665 -3.183 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.640 -0.891 -3.132 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.190 -0.341 -3.811 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.117 -0.951 -2.141 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.384 0.435 -1.609 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.689 0.497 -0.400 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.952 2.005 -0.991 1.00 8.64 H new ATOM 904 N SER A 57 10.985 3.926 -1.942 1.00 8.92 N ATOM 905 CA SER A 57 12.228 4.472 -1.428 1.00 9.00 C ATOM 906 C SER A 57 12.124 5.689 -0.734 1.00 9.44 C ATOM 907 O SER A 57 12.752 5.912 0.297 1.00 10.91 O ATOM 908 CB SER A 57 13.352 4.690 -2.514 1.00 10.32 C ATOM 909 OG SER A 57 13.962 3.494 -2.837 1.00 13.59 O ATOM 0 H SER A 57 10.989 3.722 -2.941 1.00 8.92 H new ATOM 0 HA SER A 57 12.504 3.677 -0.735 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.917 5.135 -3.409 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.096 5.393 -2.138 1.00 10.32 H new ATOM 0 HG SER A 57 14.654 3.652 -3.513 1.00 13.59 H new ATOM 915 N ASP A 58 11.308 6.662 -1.252 1.00 9.11 N ATOM 916 CA ASP A 58 11.094 7.999 -0.665 1.00 7.91 C ATOM 917 C ASP A 58 10.602 7.881 0.795 1.00 9.12 C ATOM 918 O ASP A 58 10.815 8.793 1.553 1.00 8.61 O ATOM 919 CB ASP A 58 10.000 8.839 -1.427 1.00 8.41 C ATOM 920 CG ASP A 58 10.377 8.995 -2.854 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.564 9.327 -3.166 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.498 8.890 -3.730 1.00 11.70 O ATOM 0 H ASP A 58 10.775 6.520 -2.110 1.00 9.11 H new ATOM 0 HA ASP A 58 12.060 8.499 -0.736 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.032 8.344 -1.351 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.894 9.819 -0.962 1.00 8.41 H new ATOM 927 N TYR A 59 9.987 6.749 1.245 1.00 7.97 N ATOM 928 CA TYR A 59 9.552 6.451 2.543 1.00 8.45 C ATOM 929 C TYR A 59 10.458 5.577 3.315 1.00 10.98 C ATOM 930 O TYR A 59 10.076 5.279 4.444 1.00 12.95 O ATOM 931 CB TYR A 59 8.261 5.736 2.525 1.00 7.94 C ATOM 932 CG TYR A 59 7.278 6.764 2.023 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.928 7.831 2.817 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.671 6.623 0.812 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.049 8.828 2.348 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.762 7.559 0.334 1.00 6.52 C ATOM 937 CZ TYR A 59 5.426 8.677 1.092 1.00 6.76 C ATOM 938 OH TYR A 59 4.332 9.421 0.735 1.00 7.63 O ATOM 0 H TYR A 59 9.788 5.980 0.605 1.00 7.97 H new ATOM 0 HA TYR A 59 9.496 7.432 3.015 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.297 4.865 1.870 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.990 5.377 3.518 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.333 7.906 3.815 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.903 5.759 0.206 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.853 9.704 2.948 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.311 7.417 -0.637 1.00 6.52 H new ATOM 0 HH TYR A 59 4.564 10.373 0.754 1.00 7.63 H new ATOM 948 N ASN A 60 11.609 5.120 2.774 1.00 12.38 N ATOM 949 CA ASN A 60 12.506 4.273 3.560 1.00 13.94 C ATOM 950 C ASN A 60 11.861 2.932 3.965 1.00 14.16 C ATOM 951 O ASN A 60 11.695 2.646 5.160 1.00 14.26 O ATOM 952 CB ASN A 60 13.107 5.032 4.822 1.00 19.23 C ATOM 953 CG ASN A 60 13.919 6.258 4.403 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.018 6.029 3.894 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.531 7.519 4.638 1.00 24.09 N ATOM 0 H ASN A 60 11.924 5.320 1.825 1.00 12.38 H new ATOM 0 HA ASN A 60 13.339 4.035 2.899 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.297 5.339 5.483 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.741 4.351 5.390 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.146 8.296 4.395 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.620 7.702 5.059 1.00 24.09 H new ATOM 962 N ILE A 61 11.441 2.068 2.937 1.00 11.08 N ATOM 963 CA ILE A 61 10.759 0.780 3.166 1.00 11.78 C ATOM 964 C ILE A 61 11.653 -0.372 2.674 1.00 13.74 C ATOM 965 O ILE A 61 12.397 -0.178 1.701 1.00 14.60 O ATOM 966 CB ILE A 61 9.411 0.727 2.440 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.552 2.010 2.834 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.696 -0.550 2.875 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.186 1.987 2.143 1.00 11.42 C ATOM 0 H ILE A 61 11.582 2.278 1.949 1.00 11.08 H new ATOM 0 HA ILE A 61 10.575 0.679 4.236 1.00 11.78 H new ATOM 0 HB ILE A 61 9.548 0.723 1.359 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.416 2.044 3.915 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.091 2.914 2.552 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.731 -0.615 2.373 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.303 -1.415 2.609 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.543 -0.532 3.954 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.619 2.873 2.428 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.325 1.978 1.062 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.640 1.094 2.446 1.00 11.42 H new ATOM 981 N GLN A 62 11.752 -1.536 3.376 1.00 13.97 N ATOM 982 CA GLN A 62 12.690 -2.606 3.093 1.00 15.52 C ATOM 983 C GLN A 62 12.031 -3.944 2.764 1.00 13.94 C ATOM 984 O GLN A 62 10.810 -4.063 2.966 1.00 12.15 O ATOM 985 CB GLN A 62 13.552 -2.860 4.335 1.00 19.53 C ATOM 986 CG GLN A 62 14.477 -1.699 4.709 1.00 26.38 C ATOM 987 CD GLN A 62 13.744 -0.526 5.465 1.00 30.61 C ATOM 988 OE1 GLN A 62 13.120 -0.713 6.506 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.075 0.705 5.011 1.00 32.71 N ATOM 0 H GLN A 62 11.152 -1.740 4.175 1.00 13.97 H new ATOM 0 HA GLN A 62 13.257 -2.271 2.224 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.897 -3.074 5.180 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.157 -3.751 4.167 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.284 -2.076 5.337 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.936 -1.305 3.802 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.595 0.804 4.139 1.00 32.71 H new ATOM 0 HE22 GLN A 62 13.805 1.534 5.541 1.00 32.71 H new ATOM 998 N LYS A 63 12.709 -4.964 2.257 1.00 11.73 N ATOM 999 CA LYS A 63 12.107 -6.265 2.131 1.00 11.97 C ATOM 1000 C LYS A 63 11.387 -6.866 3.385 1.00 10.41 C ATOM 1001 O LYS A 63 11.847 -6.759 4.516 1.00 9.59 O ATOM 1002 CB LYS A 63 13.267 -7.269 1.823 1.00 13.73 C ATOM 1003 CG LYS A 63 14.444 -7.184 2.836 1.00 16.98 C ATOM 1004 CD LYS A 63 15.447 -8.340 2.622 1.00 20.19 C ATOM 1005 CE LYS A 63 16.670 -8.383 3.566 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.255 -8.733 4.904 1.00 25.97 N ATOM 0 H LYS A 63 13.673 -4.907 1.930 1.00 11.73 H new ATOM 0 HA LYS A 63 11.337 -6.132 1.371 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.869 -8.284 1.824 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.647 -7.077 0.819 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.956 -6.228 2.724 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.055 -7.219 3.854 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.907 -9.282 2.722 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.811 -8.289 1.596 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.395 -9.110 3.201 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.167 -7.413 3.574 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.085 -8.759 5.529 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.579 -8.024 5.255 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.801 -9.668 4.893 1.00 25.97 H new ATOM 1020 N GLU A 64 10.196 -7.458 3.113 1.00 10.04 N ATOM 1021 CA GLU A 64 9.446 -8.171 4.132 1.00 10.94 C ATOM 1022 C GLU A 64 8.921 -7.298 5.223 1.00 9.74 C ATOM 1023 O GLU A 64 8.415 -7.718 6.256 1.00 9.42 O ATOM 1024 CB GLU A 64 10.293 -9.303 4.717 1.00 18.31 C ATOM 1025 CG GLU A 64 10.750 -10.273 3.534 1.00 24.16 C ATOM 1026 CD GLU A 64 11.568 -11.456 4.075 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.012 -12.257 4.883 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.737 -11.665 3.623 1.00 32.61 O ATOM 0 H GLU A 64 9.751 -7.446 2.195 1.00 10.04 H new ATOM 0 HA GLU A 64 8.570 -8.581 3.630 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.165 -8.895 5.228 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.719 -9.858 5.459 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.873 -10.645 3.005 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.345 -9.715 2.811 1.00 24.16 H new ATOM 1035 N SER A 65 8.948 -5.975 4.948 1.00 6.85 N ATOM 1036 CA SER A 65 8.200 -4.997 5.745 1.00 6.90 C ATOM 1037 C SER A 65 6.697 -5.121 5.562 1.00 4.72 C ATOM 1038 O SER A 65 6.183 -5.373 4.499 1.00 3.91 O ATOM 1039 CB SER A 65 8.614 -3.500 5.566 1.00 7.28 C ATOM 1040 OG SER A 65 10.027 -3.338 5.747 1.00 10.56 O ATOM 0 H SER A 65 9.481 -5.568 4.180 1.00 6.85 H new ATOM 0 HA SER A 65 8.480 -5.270 6.762 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.328 -3.155 4.572 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.077 -2.881 6.285 1.00 7.28 H new ATOM 0 HG SER A 65 10.491 -3.556 4.912 1.00 10.56 H new ATOM 1046 N THR A 66 5.943 -4.769 6.695 1.00 4.48 N ATOM 1047 CA THR A 66 4.523 -4.889 6.852 1.00 3.80 C ATOM 1048 C THR A 66 3.877 -3.564 6.810 1.00 4.60 C ATOM 1049 O THR A 66 4.000 -2.810 7.736 1.00 5.33 O ATOM 1050 CB THR A 66 4.069 -5.742 8.028 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.578 -7.037 7.868 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.562 -5.777 8.221 1.00 3.40 C ATOM 0 H THR A 66 6.387 -4.382 7.528 1.00 4.48 H new ATOM 0 HA THR A 66 4.178 -5.461 5.991 1.00 3.80 H new ATOM 0 HB THR A 66 4.462 -5.280 8.934 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.293 -7.596 8.621 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.319 -6.405 9.078 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.194 -4.766 8.396 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.090 -6.185 7.327 1.00 3.40 H new ATOM 1060 N LEU A 67 3.100 -3.336 5.732 1.00 4.17 N ATOM 1061 CA LEU A 67 2.252 -2.250 5.471 1.00 3.85 C ATOM 1062 C LEU A 67 0.826 -2.596 5.960 1.00 3.80 C ATOM 1063 O LEU A 67 0.477 -3.756 5.925 1.00 5.54 O ATOM 1064 CB LEU A 67 2.194 -1.986 3.918 1.00 7.18 C ATOM 1065 CG LEU A 67 3.552 -1.392 3.381 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.731 -2.351 3.277 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.316 -0.724 1.973 1.00 11.66 C ATOM 0 H LEU A 67 3.080 -4.007 4.964 1.00 4.17 H new ATOM 0 HA LEU A 67 2.629 -1.366 5.985 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.972 -2.918 3.398 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.381 -1.295 3.696 1.00 7.18 H new ATOM 0 HG LEU A 67 3.844 -0.674 4.147 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.601 -1.817 2.895 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.958 -2.757 4.263 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.479 -3.166 2.598 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.256 -0.314 1.603 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.946 -1.473 1.273 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.583 0.077 2.069 1.00 11.66 H new ATOM 1079 N HIS A 68 0.036 -1.562 6.291 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.330 -1.802 6.757 1.00 4.17 C ATOM 1081 C HIS A 68 -2.273 -0.985 5.859 1.00 5.32 C ATOM 1082 O HIS A 68 -1.915 0.084 5.395 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.622 -1.377 8.206 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.545 -1.805 9.117 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.489 -0.927 9.470 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.375 -2.932 9.836 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.272 -1.662 10.288 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.769 -2.860 10.590 1.00 16.30 N ATOM 0 H HIS A 68 0.312 -0.581 6.246 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.475 -2.881 6.713 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.733 -0.294 8.254 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.569 -1.809 8.530 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.619 0.041 9.177 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.048 -3.777 9.821 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.221 -1.311 10.665 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.448 -1.602 5.658 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.366 -1.136 4.644 1.00 3.97 C ATOM 1098 C LEU A 69 -5.686 -0.878 5.276 1.00 5.07 C ATOM 1099 O LEU A 69 -6.295 -1.833 5.861 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.478 -2.293 3.576 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.344 -1.883 2.354 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.314 -1.270 1.382 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.224 -2.961 1.667 1.00 9.96 C ATOM 0 H LEU A 69 -3.769 -2.414 6.185 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.027 -0.213 4.173 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.480 -2.568 3.235 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.910 -3.177 4.045 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.131 -1.211 2.696 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -4.821 -0.943 0.474 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -3.830 -0.416 1.856 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.563 -2.018 1.129 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.764 -2.512 0.833 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.590 -3.767 1.297 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.937 -3.362 2.387 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.083 0.381 5.274 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.426 0.856 5.813 1.00 6.26 C ATOM 1117 C VAL A 70 -8.219 1.350 4.625 1.00 9.22 C ATOM 1118 O VAL A 70 -7.688 2.072 3.740 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.132 2.034 6.727 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.384 2.855 7.110 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.530 1.518 8.059 1.00 8.54 C ATOM 0 H VAL A 70 -5.508 1.138 4.905 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.970 0.075 6.345 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.450 2.673 6.166 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.094 3.678 7.763 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.847 3.254 6.208 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.095 2.213 7.630 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.319 2.363 8.714 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.241 0.850 8.545 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.606 0.977 7.855 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.470 1.025 4.438 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.210 1.504 3.286 1.00 16.06 C ATOM 1133 C LEU A 71 -11.061 2.663 3.576 1.00 18.09 C ATOM 1134 O LEU A 71 -11.738 2.851 4.591 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.105 0.344 2.693 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.306 -0.935 2.278 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.286 -2.078 1.764 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.356 -0.572 1.163 1.00 19.57 C ATOM 0 H LEU A 71 -10.006 0.428 5.068 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.462 1.826 2.561 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.856 0.066 3.433 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.640 0.723 1.822 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.763 -1.306 3.147 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.705 -2.956 1.482 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.983 -2.344 2.559 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.843 -1.718 0.899 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.792 -1.455 0.864 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.922 -0.197 0.310 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.667 0.199 1.509 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.941 3.678 2.657 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.754 4.906 2.673 1.00 25.83 C ATOM 1152 C ARG A 72 -13.216 4.620 2.486 1.00 27.74 C ATOM 1153 O ARG A 72 -13.606 3.762 1.732 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.296 5.904 1.532 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.840 7.384 1.682 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.543 8.197 0.356 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.208 9.519 0.452 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.299 10.441 -0.523 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.453 10.451 -1.516 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.247 11.367 -0.420 1.00 35.02 N ATOM 0 H ARG A 72 -10.270 3.649 1.889 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.602 5.357 3.653 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.207 5.933 1.511 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.623 5.508 0.570 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.912 7.370 1.879 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.366 7.872 2.533 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.469 8.323 0.222 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.911 7.651 -0.513 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.639 9.752 1.346 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.710 9.753 -1.560 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.534 11.156 -2.248 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.878 11.364 0.381 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.343 12.081 -1.142 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.110 5.415 3.103 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.543 5.336 2.911 1.00 30.76 C ATOM 1176 C LEU A 73 -15.957 6.012 1.666 1.00 32.18 C ATOM 1177 O LEU A 73 -15.245 6.774 1.046 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.254 6.050 4.095 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.806 5.616 5.530 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.552 6.401 6.601 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.014 4.148 5.694 1.00 29.11 C ATOM 0 H LEU A 73 -13.834 6.143 3.762 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.816 4.282 2.856 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.092 7.123 3.995 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.327 5.879 4.004 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.746 5.838 5.650 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.219 6.077 7.587 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.348 7.465 6.480 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.623 6.223 6.503 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.702 3.846 6.694 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.069 3.912 5.557 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.423 3.612 4.952 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.173 5.623 1.127 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.611 6.105 -0.210 1.00 35.33 C ATOM 1195 C ARG A 74 -18.143 7.538 -0.031 1.00 36.22 C ATOM 1196 O ARG A 74 -17.891 8.436 -0.860 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.806 5.199 -0.758 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.392 3.889 -1.478 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.857 2.747 -0.608 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.402 1.711 -1.525 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.956 0.464 -1.201 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.767 0.058 0.043 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.546 -0.369 -2.172 1.00 41.93 N ATOM 0 H ARG A 74 -17.833 5.000 1.592 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.777 6.064 -0.911 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.453 4.940 0.080 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.402 5.797 -1.448 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -19.258 3.518 -2.027 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.629 4.137 -2.216 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.040 3.091 0.026 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.635 2.366 0.054 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.419 1.944 -2.518 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.957 0.690 0.820 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.431 -0.888 0.225 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.569 -0.067 -3.146 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.211 -1.303 -1.935 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.844 7.804 1.074 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.490 9.041 1.390 1.00 36.07 C ATOM 1219 C GLY A 75 -18.578 9.945 2.127 1.00 36.16 C ATOM 1220 O GLY A 75 -18.897 11.029 2.605 1.00 36.26 O ATOM 0 H GLY A 75 -18.972 7.105 1.806 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.824 9.525 0.472 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.379 8.848 1.990 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.302 9.480 2.335 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.282 10.152 3.158 1.00 36.19 C ATOM 1226 C GLY A 76 -15.013 10.515 2.309 1.00 36.20 C ATOM 1227 O GLY A 76 -13.890 10.125 2.734 1.00 0.00 O ATOM 1228 OXT GLY A 76 -15.250 11.117 1.243 1.00 0.00 O ATOM 0 H GLY A 76 -16.966 8.611 1.920 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.702 11.059 3.593 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.995 9.504 3.986 1.00 36.19 H new TER 1232 GLY A 76