USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 22 THR OG1 : rot -56:sc= 0.393 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.15 K(o=1.5,f=-4.7!) USER MOD Set 2.1: A 7 THR OG1 : rot 103:sc= -0.317 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0699 USER MOD Single : A 1 MET CE :methyl 171:sc= -0.0179 (180deg=-0.179) USER MOD Single : A 1 MET N :NH3+ -171:sc= 2.44 (180deg=2.2) USER MOD Single : A 2 GLN : amide:sc= -0.0841 X(o=-0.084,f=-0.0041) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -152:sc= 1.13 (180deg=0.492) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00362 USER MOD Single : A 14 THR OG1 : rot -80:sc= 0.443 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 0.967 (180deg=0.507) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0961) USER MOD Single : A 31 GLN : amide:sc= -0.0566 X(o=-0.057,f=-0.073) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 41 GLN : amide:sc= 0.87 K(o=0.87,f=-3.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.695 K(o=0.69,f=-6.2!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.056 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.59 USER MOD Single : A 60 ASN : amide:sc= -0.744 K(o=-0.74,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.225 K(o=-0.22,f=-3.4!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.844 -4.756 -4.327 1.00 0.78 N ATOM 2 CA MET A 1 12.610 -4.976 -2.882 1.00 0.70 C ATOM 3 C MET A 1 11.228 -5.492 -2.674 1.00 0.62 C ATOM 4 O MET A 1 10.347 -4.998 -3.377 1.00 0.68 O ATOM 5 CB MET A 1 12.829 -3.637 -2.158 1.00 0.75 C ATOM 6 CG MET A 1 12.342 -3.576 -0.708 1.00 0.79 C ATOM 7 SD MET A 1 12.612 -1.959 0.078 1.00 1.10 S ATOM 8 CE MET A 1 11.361 -0.934 -0.749 1.00 0.84 C ATOM 0 H1 MET A 1 13.849 -4.543 -4.487 1.00 0.78 H new ATOM 0 H2 MET A 1 12.583 -5.613 -4.855 1.00 0.78 H new ATOM 0 H3 MET A 1 12.265 -3.957 -4.655 1.00 0.78 H new ATOM 0 HA MET A 1 13.301 -5.717 -2.479 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.894 -3.407 -2.174 1.00 0.75 H new ATOM 0 HB3 MET A 1 12.326 -2.853 -2.724 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.278 -3.812 -0.680 1.00 0.79 H new ATOM 0 HG3 MET A 1 12.854 -4.344 -0.128 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.303 0.037 -0.257 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.638 -0.795 -1.794 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.391 -1.428 -0.693 1.00 0.84 H new ATOM 20 N GLN A 2 10.971 -6.440 -1.755 1.00 0.59 N ATOM 21 CA GLN A 2 9.656 -6.922 -1.466 1.00 0.56 C ATOM 22 C GLN A 2 9.118 -6.190 -0.285 1.00 0.50 C ATOM 23 O GLN A 2 9.790 -6.009 0.729 1.00 0.60 O ATOM 24 CB GLN A 2 9.663 -8.452 -1.303 1.00 0.71 C ATOM 25 CG GLN A 2 9.867 -9.193 -2.626 1.00 1.15 C ATOM 26 CD GLN A 2 10.048 -10.677 -2.341 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.185 -11.444 -2.767 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.062 -11.029 -1.506 1.00 1.72 N ATOM 0 H GLN A 2 11.700 -6.884 -1.196 1.00 0.59 H new ATOM 0 HA GLN A 2 8.982 -6.723 -2.299 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.455 -8.734 -0.609 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.720 -8.769 -0.857 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.009 -9.037 -3.281 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.741 -8.800 -3.146 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.737 -10.328 -1.200 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.148 -11.994 -1.186 1.00 1.72 H new ATOM 37 N ILE A 3 7.853 -5.758 -0.425 1.00 0.44 N ATOM 38 CA ILE A 3 7.038 -5.346 0.676 1.00 0.42 C ATOM 39 C ILE A 3 5.743 -6.069 0.531 1.00 0.40 C ATOM 40 O ILE A 3 5.443 -6.742 -0.454 1.00 0.50 O ATOM 41 CB ILE A 3 6.817 -3.865 0.764 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.383 -3.167 -0.536 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.079 -3.241 1.384 1.00 0.61 C ATOM 44 CD1 ILE A 3 6.148 -1.671 -0.328 1.00 0.72 C ATOM 0 H ILE A 3 7.383 -5.693 -1.328 1.00 0.44 H new ATOM 0 HA ILE A 3 7.551 -5.592 1.605 1.00 0.42 H new ATOM 0 HB ILE A 3 5.947 -3.703 1.400 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.148 -3.312 -1.299 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.469 -3.630 -0.909 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.950 -2.161 1.462 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.242 -3.660 2.377 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.940 -3.459 0.753 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.843 -1.216 -1.270 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.364 -1.526 0.415 1.00 0.72 H new ATOM 0 HD13 ILE A 3 7.069 -1.203 0.020 1.00 0.72 H new ATOM 56 N PHE A 4 4.976 -6.113 1.636 1.00 0.37 N ATOM 57 CA PHE A 4 3.688 -6.732 1.656 1.00 0.38 C ATOM 58 C PHE A 4 2.565 -5.784 1.902 1.00 0.39 C ATOM 59 O PHE A 4 2.679 -4.776 2.598 1.00 0.60 O ATOM 60 CB PHE A 4 3.588 -7.814 2.742 1.00 0.45 C ATOM 61 CG PHE A 4 4.695 -8.811 2.710 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.937 -9.687 1.680 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.607 -8.795 3.741 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.965 -10.598 1.718 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.664 -9.674 3.801 1.00 1.40 C ATOM 66 CZ PHE A 4 6.770 -10.644 2.833 1.00 0.85 C ATOM 0 H PHE A 4 5.256 -5.711 2.531 1.00 0.37 H new ATOM 0 HA PHE A 4 3.592 -7.157 0.657 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.575 -7.332 3.720 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.638 -8.338 2.632 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.297 -9.659 0.810 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.489 -8.067 4.530 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.138 -11.266 0.887 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.395 -9.603 4.593 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.487 -11.444 2.948 1.00 0.85 H new ATOM 76 N VAL A 5 1.400 -5.982 1.260 1.00 0.35 N ATOM 77 CA VAL A 5 0.183 -5.277 1.521 1.00 0.35 C ATOM 78 C VAL A 5 -0.730 -6.321 2.067 1.00 0.35 C ATOM 79 O VAL A 5 -1.007 -7.308 1.387 1.00 0.46 O ATOM 80 CB VAL A 5 -0.366 -4.630 0.284 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.743 -4.017 0.587 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.609 -3.495 -0.076 1.00 0.56 C ATOM 0 H VAL A 5 1.302 -6.673 0.517 1.00 0.35 H new ATOM 0 HA VAL A 5 0.322 -4.450 2.217 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.473 -5.353 -0.524 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -2.139 -3.548 -0.314 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.425 -4.800 0.918 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.643 -3.268 1.372 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.259 -2.985 -0.974 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.660 -2.784 0.748 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.600 -3.911 -0.258 1.00 0.56 H new ATOM 92 N LYS A 6 -1.234 -6.160 3.303 1.00 0.36 N ATOM 93 CA LYS A 6 -2.157 -7.021 3.974 1.00 0.39 C ATOM 94 C LYS A 6 -3.462 -6.305 4.006 1.00 0.46 C ATOM 95 O LYS A 6 -3.558 -5.193 4.523 1.00 0.53 O ATOM 96 CB LYS A 6 -1.735 -7.484 5.379 1.00 0.54 C ATOM 97 CG LYS A 6 -2.655 -8.512 6.042 1.00 1.22 C ATOM 98 CD LYS A 6 -2.244 -9.099 7.393 1.00 1.37 C ATOM 99 CE LYS A 6 -3.144 -10.321 7.591 1.00 1.93 C ATOM 100 NZ LYS A 6 -2.866 -11.002 8.875 1.00 2.09 N ATOM 0 H LYS A 6 -0.973 -5.360 3.880 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.209 -7.957 3.417 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.733 -7.907 5.316 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.672 -6.609 6.026 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.634 -8.049 6.167 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.781 -9.341 5.346 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -1.191 -9.381 7.396 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.382 -8.374 8.195 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -4.189 -10.012 7.561 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.995 -11.020 6.768 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -3.494 -11.825 8.975 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.876 -11.319 8.893 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -3.033 -10.342 9.661 1.00 2.09 H new ATOM 114 N THR A 7 -4.513 -6.882 3.395 1.00 0.58 N ATOM 115 CA THR A 7 -5.802 -6.273 3.293 1.00 0.78 C ATOM 116 C THR A 7 -6.622 -6.510 4.514 1.00 0.94 C ATOM 117 O THR A 7 -6.383 -7.466 5.251 1.00 0.99 O ATOM 118 CB THR A 7 -6.604 -6.576 2.061 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.825 -7.973 1.947 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.827 -6.090 0.826 1.00 0.92 C ATOM 0 H THR A 7 -4.463 -7.802 2.958 1.00 0.58 H new ATOM 0 HA THR A 7 -5.556 -5.215 3.199 1.00 0.78 H new ATOM 0 HB THR A 7 -7.566 -6.068 2.129 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.742 -8.182 2.221 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.402 -6.306 -0.074 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.660 -5.015 0.901 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.867 -6.604 0.775 1.00 0.92 H new ATOM 128 N LEU A 8 -7.684 -5.693 4.634 1.00 1.17 N ATOM 129 CA LEU A 8 -8.739 -5.748 5.599 1.00 1.39 C ATOM 130 C LEU A 8 -9.277 -7.079 5.996 1.00 1.44 C ATOM 131 O LEU A 8 -9.619 -7.238 7.167 1.00 1.60 O ATOM 132 CB LEU A 8 -9.840 -4.819 5.061 1.00 1.66 C ATOM 133 CG LEU A 8 -10.771 -4.202 6.117 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.037 -3.022 6.776 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.107 -3.761 5.495 1.00 2.43 C ATOM 0 H LEU A 8 -7.815 -4.915 3.987 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.312 -5.433 6.551 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.367 -4.010 4.505 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.448 -5.380 4.352 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.016 -4.947 6.874 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.680 -2.569 7.530 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.122 -3.380 7.248 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.788 -2.280 6.018 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.743 -3.329 6.268 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.920 -3.017 4.721 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.606 -4.624 5.055 1.00 2.43 H new ATOM 147 N THR A 9 -9.477 -7.950 4.991 1.00 1.41 N ATOM 148 CA THR A 9 -10.044 -9.258 5.107 1.00 1.51 C ATOM 149 C THR A 9 -8.980 -10.193 5.567 1.00 1.37 C ATOM 150 O THR A 9 -9.218 -11.266 6.117 1.00 1.62 O ATOM 151 CB THR A 9 -10.624 -9.654 3.781 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.684 -9.433 2.739 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.909 -8.862 3.488 1.00 2.08 C ATOM 0 H THR A 9 -9.224 -7.723 4.029 1.00 1.41 H new ATOM 0 HA THR A 9 -10.852 -9.283 5.838 1.00 1.51 H new ATOM 0 HB THR A 9 -10.865 -10.716 3.827 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.078 -9.698 1.882 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.311 -9.166 2.522 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.645 -9.062 4.267 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.683 -7.796 3.468 1.00 2.08 H new ATOM 161 N GLY A 10 -7.713 -9.836 5.287 1.00 1.18 N ATOM 162 CA GLY A 10 -6.576 -10.609 5.679 1.00 1.22 C ATOM 163 C GLY A 10 -5.860 -11.295 4.567 1.00 0.99 C ATOM 164 O GLY A 10 -5.229 -12.346 4.667 1.00 1.31 O ATOM 0 H GLY A 10 -7.474 -8.987 4.774 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.872 -9.955 6.194 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.899 -11.360 6.400 1.00 1.22 H new ATOM 168 N LYS A 11 -5.885 -10.669 3.377 1.00 0.73 N ATOM 169 CA LYS A 11 -5.227 -11.166 2.209 1.00 0.60 C ATOM 170 C LYS A 11 -3.876 -10.538 2.178 1.00 0.51 C ATOM 171 O LYS A 11 -3.804 -9.316 2.068 1.00 0.63 O ATOM 172 CB LYS A 11 -6.030 -10.887 0.927 1.00 0.75 C ATOM 173 CG LYS A 11 -5.531 -11.647 -0.305 1.00 0.87 C ATOM 174 CD LYS A 11 -6.524 -11.608 -1.468 1.00 1.04 C ATOM 175 CE LYS A 11 -6.087 -12.497 -2.634 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.988 -12.317 -3.794 1.00 1.40 N ATOM 0 H LYS A 11 -6.378 -9.790 3.223 1.00 0.73 H new ATOM 0 HA LYS A 11 -5.141 -12.252 2.252 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -7.074 -11.147 1.102 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.999 -9.818 0.718 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.582 -11.221 -0.629 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -5.338 -12.685 -0.033 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -7.505 -11.929 -1.117 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.631 -10.581 -1.817 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.064 -12.253 -2.920 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -6.091 -13.542 -2.323 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -7.006 -13.190 -4.358 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.948 -12.102 -3.458 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.644 -11.532 -4.383 1.00 1.40 H new ATOM 190 N THR A 12 -2.793 -11.333 2.116 1.00 0.49 N ATOM 191 CA THR A 12 -1.490 -10.759 1.984 1.00 0.48 C ATOM 192 C THR A 12 -0.905 -11.005 0.636 1.00 0.52 C ATOM 193 O THR A 12 -0.563 -12.098 0.191 1.00 0.72 O ATOM 194 CB THR A 12 -0.557 -11.256 3.048 1.00 0.64 C ATOM 195 OG1 THR A 12 -1.078 -10.933 4.329 1.00 0.77 O ATOM 196 CG2 THR A 12 0.682 -10.350 2.947 1.00 0.78 C ATOM 0 H THR A 12 -2.816 -12.352 2.156 1.00 0.49 H new ATOM 0 HA THR A 12 -1.614 -9.683 2.107 1.00 0.48 H new ATOM 0 HB THR A 12 -0.386 -12.326 2.930 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.468 -11.260 5.022 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.415 -10.651 3.696 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.120 -10.442 1.953 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.390 -9.314 3.120 1.00 0.78 H new ATOM 204 N ILE A 13 -0.823 -9.842 -0.036 1.00 0.48 N ATOM 205 CA ILE A 13 -0.332 -9.722 -1.372 1.00 0.55 C ATOM 206 C ILE A 13 1.075 -9.241 -1.271 1.00 0.51 C ATOM 207 O ILE A 13 1.529 -8.322 -0.592 1.00 0.56 O ATOM 208 CB ILE A 13 -1.171 -8.973 -2.366 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.479 -7.567 -1.822 1.00 1.15 C ATOM 210 CG2 ILE A 13 -2.461 -9.784 -2.573 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.176 -6.608 -2.785 1.00 1.55 C ATOM 0 H ILE A 13 -1.110 -8.951 0.369 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.387 -10.710 -1.829 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.653 -8.851 -3.317 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.101 -7.672 -0.933 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -0.542 -7.111 -1.503 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -3.101 -9.272 -3.291 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -2.211 -10.775 -2.952 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -2.986 -9.881 -1.623 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -2.340 -5.651 -2.290 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -1.551 -6.459 -3.666 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.135 -7.029 -3.088 1.00 1.55 H new ATOM 223 N THR A 14 1.929 -9.941 -2.040 1.00 0.55 N ATOM 224 CA THR A 14 3.324 -9.647 -2.159 1.00 0.54 C ATOM 225 C THR A 14 3.572 -8.700 -3.282 1.00 0.55 C ATOM 226 O THR A 14 3.162 -8.970 -4.409 1.00 0.72 O ATOM 227 CB THR A 14 4.282 -10.800 -2.230 1.00 0.67 C ATOM 228 OG1 THR A 14 4.196 -11.558 -1.032 1.00 1.08 O ATOM 229 CG2 THR A 14 5.764 -10.402 -2.328 1.00 1.03 C ATOM 0 H THR A 14 1.637 -10.742 -2.600 1.00 0.55 H new ATOM 0 HA THR A 14 3.553 -9.193 -1.195 1.00 0.54 H new ATOM 0 HB THR A 14 3.993 -11.338 -3.133 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.712 -11.114 -0.326 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.380 -11.300 -2.374 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.922 -9.807 -3.227 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.042 -9.816 -1.452 1.00 1.03 H new ATOM 237 N LEU A 15 4.187 -7.542 -2.982 1.00 0.50 N ATOM 238 CA LEU A 15 4.592 -6.513 -3.888 1.00 0.55 C ATOM 239 C LEU A 15 6.066 -6.478 -4.095 1.00 0.52 C ATOM 240 O LEU A 15 6.797 -6.749 -3.143 1.00 0.58 O ATOM 241 CB LEU A 15 4.156 -5.113 -3.423 1.00 0.69 C ATOM 242 CG LEU A 15 2.695 -4.684 -3.636 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.188 -4.486 -5.075 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.639 -5.481 -2.853 1.00 1.55 C ATOM 0 H LEU A 15 4.421 -7.307 -2.017 1.00 0.50 H new ATOM 0 HA LEU A 15 4.095 -6.764 -4.825 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.370 -5.038 -2.357 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.791 -4.385 -3.928 1.00 0.69 H new ATOM 0 HG LEU A 15 2.794 -3.687 -3.207 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.141 -4.185 -5.054 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.778 -3.712 -5.565 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.285 -5.421 -5.627 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.647 -5.092 -3.081 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.691 -6.532 -3.138 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.830 -5.386 -1.784 1.00 1.55 H new ATOM 256 N GLU A 16 6.534 -6.198 -5.325 1.00 0.59 N ATOM 257 CA GLU A 16 7.884 -5.908 -5.699 1.00 0.63 C ATOM 258 C GLU A 16 7.999 -4.475 -6.091 1.00 0.65 C ATOM 259 O GLU A 16 7.314 -4.007 -6.998 1.00 0.81 O ATOM 260 CB GLU A 16 8.317 -6.831 -6.851 1.00 0.76 C ATOM 261 CG GLU A 16 9.663 -7.545 -6.719 1.00 1.41 C ATOM 262 CD GLU A 16 10.885 -6.638 -6.723 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.159 -5.849 -7.667 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.628 -6.760 -5.713 1.00 1.95 O ATOM 0 H GLU A 16 5.908 -6.173 -6.130 1.00 0.59 H new ATOM 0 HA GLU A 16 8.545 -6.088 -4.851 1.00 0.63 H new ATOM 0 HB2 GLU A 16 7.546 -7.590 -6.981 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.339 -6.239 -7.766 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.661 -8.120 -5.793 1.00 1.41 H new ATOM 0 HG3 GLU A 16 9.758 -8.259 -7.537 1.00 1.41 H new ATOM 271 N VAL A 17 8.825 -3.700 -5.365 1.00 0.61 N ATOM 272 CA VAL A 17 9.022 -2.304 -5.598 1.00 0.63 C ATOM 273 C VAL A 17 10.467 -1.938 -5.609 1.00 0.65 C ATOM 274 O VAL A 17 11.309 -2.708 -5.147 1.00 0.76 O ATOM 275 CB VAL A 17 8.334 -1.446 -4.578 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.797 -1.426 -4.642 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.743 -1.775 -3.132 1.00 0.92 C ATOM 0 H VAL A 17 9.376 -4.060 -4.586 1.00 0.61 H new ATOM 0 HA VAL A 17 8.585 -2.117 -6.579 1.00 0.63 H new ATOM 0 HB VAL A 17 8.687 -0.453 -4.858 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.409 -0.774 -3.859 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.478 -1.054 -5.616 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.414 -2.436 -4.496 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.209 -1.119 -2.445 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.493 -2.813 -2.910 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.817 -1.627 -3.015 1.00 0.92 H new ATOM 287 N GLU A 18 10.811 -0.785 -6.211 1.00 0.68 N ATOM 288 CA GLU A 18 12.057 -0.157 -5.897 1.00 0.74 C ATOM 289 C GLU A 18 11.937 0.840 -4.795 1.00 0.71 C ATOM 290 O GLU A 18 10.814 1.299 -4.592 1.00 0.74 O ATOM 291 CB GLU A 18 12.604 0.588 -7.126 1.00 0.88 C ATOM 292 CG GLU A 18 12.602 -0.273 -8.392 1.00 1.16 C ATOM 293 CD GLU A 18 13.566 -1.446 -8.303 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.760 -1.246 -7.955 1.00 2.33 O ATOM 295 OE2 GLU A 18 13.092 -2.568 -8.625 1.00 2.35 O ATOM 0 H GLU A 18 10.240 -0.296 -6.901 1.00 0.68 H new ATOM 0 HA GLU A 18 12.726 -0.958 -5.583 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.005 1.482 -7.299 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.621 0.921 -6.920 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.594 -0.648 -8.570 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.867 0.346 -9.249 1.00 1.16 H new ATOM 302 N PRO A 19 12.896 1.238 -4.014 1.00 0.74 N ATOM 303 CA PRO A 19 12.602 2.164 -2.960 1.00 0.74 C ATOM 304 C PRO A 19 12.351 3.533 -3.491 1.00 0.70 C ATOM 305 O PRO A 19 11.915 4.371 -2.702 1.00 0.74 O ATOM 306 CB PRO A 19 13.864 2.206 -2.101 1.00 0.86 C ATOM 307 CG PRO A 19 14.597 0.873 -2.321 1.00 0.95 C ATOM 308 CD PRO A 19 14.069 0.437 -3.697 1.00 0.82 C ATOM 0 HA PRO A 19 11.711 1.854 -2.414 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.497 3.047 -2.385 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.611 2.339 -1.049 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.680 0.999 -2.321 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.361 0.145 -1.545 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.837 0.572 -4.458 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.813 -0.623 -3.687 1.00 0.82 H new ATOM 316 N SER A 20 12.598 3.797 -4.786 1.00 0.70 N ATOM 317 CA SER A 20 12.402 5.004 -5.527 1.00 0.74 C ATOM 318 C SER A 20 10.960 5.114 -5.880 1.00 0.71 C ATOM 319 O SER A 20 10.474 6.170 -6.285 1.00 0.80 O ATOM 320 CB SER A 20 13.247 5.007 -6.812 1.00 0.89 C ATOM 321 OG SER A 20 14.606 5.185 -6.441 1.00 1.45 O ATOM 0 H SER A 20 12.984 3.068 -5.386 1.00 0.70 H new ATOM 0 HA SER A 20 12.713 5.851 -4.916 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.119 4.070 -7.355 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.925 5.808 -7.478 1.00 0.89 H new ATOM 0 HG SER A 20 15.167 5.189 -7.245 1.00 1.45 H new ATOM 327 N ASP A 21 10.237 3.981 -5.829 1.00 0.70 N ATOM 328 CA ASP A 21 8.830 3.945 -6.082 1.00 0.73 C ATOM 329 C ASP A 21 7.928 4.734 -5.196 1.00 0.64 C ATOM 330 O ASP A 21 8.146 4.810 -3.988 1.00 0.66 O ATOM 331 CB ASP A 21 8.265 2.521 -6.226 1.00 0.87 C ATOM 332 CG ASP A 21 8.827 1.723 -7.393 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.554 2.305 -8.241 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.614 0.481 -7.390 1.00 1.69 O ATOM 0 H ASP A 21 10.639 3.070 -5.607 1.00 0.70 H new ATOM 0 HA ASP A 21 8.814 4.468 -7.038 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.460 1.974 -5.304 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.182 2.585 -6.336 1.00 0.87 H new ATOM 339 N THR A 22 6.934 5.415 -5.792 1.00 0.63 N ATOM 340 CA THR A 22 5.981 6.153 -5.023 1.00 0.58 C ATOM 341 C THR A 22 4.843 5.297 -4.586 1.00 0.53 C ATOM 342 O THR A 22 4.692 4.185 -5.090 1.00 0.58 O ATOM 343 CB THR A 22 5.613 7.390 -5.786 1.00 0.63 C ATOM 344 OG1 THR A 22 4.981 7.093 -7.024 1.00 0.70 O ATOM 345 CG2 THR A 22 6.760 8.376 -6.070 1.00 0.75 C ATOM 0 H THR A 22 6.790 5.455 -6.801 1.00 0.63 H new ATOM 0 HA THR A 22 6.411 6.486 -4.078 1.00 0.58 H new ATOM 0 HB THR A 22 4.926 7.885 -5.099 1.00 0.63 H new ATOM 0 HG1 THR A 22 5.559 6.505 -7.553 1.00 0.70 H new ATOM 0 HG21 THR A 22 6.376 9.231 -6.627 1.00 0.75 H new ATOM 0 HG22 THR A 22 7.187 8.719 -5.127 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.531 7.878 -6.657 1.00 0.75 H new ATOM 353 N ILE A 23 3.959 5.807 -3.710 1.00 0.51 N ATOM 354 CA ILE A 23 2.780 5.120 -3.281 1.00 0.48 C ATOM 355 C ILE A 23 1.740 4.956 -4.335 1.00 0.48 C ATOM 356 O ILE A 23 1.102 3.909 -4.427 1.00 0.51 O ATOM 357 CB ILE A 23 2.148 5.735 -2.068 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.120 5.904 -0.888 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.837 5.058 -1.635 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.097 4.768 -0.590 1.00 0.73 C ATOM 0 H ILE A 23 4.068 6.728 -3.286 1.00 0.51 H new ATOM 0 HA ILE A 23 3.155 4.128 -3.029 1.00 0.48 H new ATOM 0 HB ILE A 23 1.876 6.739 -2.393 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.704 6.808 -1.064 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.527 6.077 0.010 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.443 5.560 -0.752 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.110 5.123 -2.444 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.028 4.011 -1.402 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.714 5.035 0.268 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.540 3.858 -0.367 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.735 4.600 -1.458 1.00 0.73 H new ATOM 372 N GLU A 24 1.647 5.960 -5.225 1.00 0.50 N ATOM 373 CA GLU A 24 1.009 5.807 -6.496 1.00 0.53 C ATOM 374 C GLU A 24 1.462 4.683 -7.364 1.00 0.50 C ATOM 375 O GLU A 24 0.563 3.980 -7.823 1.00 0.55 O ATOM 376 CB GLU A 24 1.126 7.208 -7.120 1.00 0.64 C ATOM 377 CG GLU A 24 0.349 7.350 -8.431 1.00 0.95 C ATOM 378 CD GLU A 24 0.703 8.665 -9.110 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.855 9.137 -8.914 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.124 9.342 -9.777 1.00 1.56 O ATOM 0 H GLU A 24 2.021 6.894 -5.059 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.023 5.478 -6.372 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.762 7.948 -6.407 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.177 7.431 -7.302 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.582 6.516 -9.093 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.722 7.311 -8.234 1.00 0.95 H new ATOM 387 N ASN A 25 2.772 4.414 -7.506 1.00 0.51 N ATOM 388 CA ASN A 25 3.281 3.255 -8.171 1.00 0.52 C ATOM 389 C ASN A 25 2.856 2.015 -7.463 1.00 0.47 C ATOM 390 O ASN A 25 2.503 1.049 -8.139 1.00 0.53 O ATOM 391 CB ASN A 25 4.788 3.299 -8.470 1.00 0.64 C ATOM 392 CG ASN A 25 5.380 4.487 -9.215 1.00 1.23 C ATOM 393 OD1 ASN A 25 6.297 5.114 -8.687 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.019 4.652 -10.516 1.00 1.57 N ATOM 0 H ASN A 25 3.504 5.026 -7.144 1.00 0.51 H new ATOM 0 HA ASN A 25 2.830 3.246 -9.163 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.310 3.221 -7.517 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.032 2.403 -9.041 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.517 5.322 -11.102 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.250 4.106 -10.905 1.00 1.57 H new ATOM 401 N VAL A 26 2.892 1.952 -6.120 1.00 0.45 N ATOM 402 CA VAL A 26 2.379 0.879 -5.326 1.00 0.44 C ATOM 403 C VAL A 26 0.933 0.641 -5.596 1.00 0.40 C ATOM 404 O VAL A 26 0.503 -0.461 -5.932 1.00 0.44 O ATOM 405 CB VAL A 26 2.591 1.093 -3.857 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.329 -0.259 -3.173 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.043 1.441 -3.491 1.00 0.62 C ATOM 0 H VAL A 26 3.304 2.695 -5.555 1.00 0.45 H new ATOM 0 HA VAL A 26 2.946 -0.005 -5.619 1.00 0.44 H new ATOM 0 HB VAL A 26 1.940 1.912 -3.552 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.471 -0.156 -2.097 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.306 -0.577 -3.375 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.024 -1.004 -3.561 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.123 1.582 -2.413 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.701 0.629 -3.800 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.336 2.359 -4.000 1.00 0.62 H new ATOM 417 N LYS A 27 0.060 1.663 -5.601 1.00 0.40 N ATOM 418 CA LYS A 27 -1.314 1.564 -5.987 1.00 0.41 C ATOM 419 C LYS A 27 -1.613 1.040 -7.350 1.00 0.38 C ATOM 420 O LYS A 27 -2.626 0.372 -7.547 1.00 0.42 O ATOM 421 CB LYS A 27 -2.165 2.835 -5.830 1.00 0.51 C ATOM 422 CG LYS A 27 -2.102 3.449 -4.430 1.00 0.76 C ATOM 423 CD LYS A 27 -3.224 4.455 -4.168 1.00 0.82 C ATOM 424 CE LYS A 27 -3.049 5.158 -2.820 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.392 5.685 -2.485 1.00 1.11 N ATOM 0 H LYS A 27 0.326 2.607 -5.321 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.597 0.818 -5.244 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.833 3.576 -6.557 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.202 2.598 -6.067 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.154 2.653 -3.687 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.140 3.944 -4.299 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.241 5.197 -4.966 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.185 3.942 -4.189 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.695 4.465 -2.057 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.315 5.961 -2.886 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.294 6.531 -1.888 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.895 5.936 -3.360 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.932 4.959 -1.972 1.00 1.11 H new ATOM 439 N ALA A 28 -0.741 1.356 -8.324 1.00 0.39 N ATOM 440 CA ALA A 28 -0.922 0.835 -9.642 1.00 0.39 C ATOM 441 C ALA A 28 -0.715 -0.639 -9.717 1.00 0.36 C ATOM 442 O ALA A 28 -1.445 -1.437 -10.303 1.00 0.42 O ATOM 443 CB ALA A 28 -0.110 1.644 -10.669 1.00 0.51 C ATOM 0 H ALA A 28 0.073 1.959 -8.204 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.970 0.965 -9.913 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.265 1.228 -11.664 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.438 2.683 -10.655 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.949 1.595 -10.416 1.00 0.51 H new ATOM 449 N LYS A 29 0.335 -1.127 -9.034 1.00 0.39 N ATOM 450 CA LYS A 29 0.739 -2.478 -8.797 1.00 0.43 C ATOM 451 C LYS A 29 -0.255 -3.319 -8.072 1.00 0.44 C ATOM 452 O LYS A 29 -0.384 -4.487 -8.435 1.00 0.54 O ATOM 453 CB LYS A 29 2.139 -2.677 -8.195 1.00 0.54 C ATOM 454 CG LYS A 29 3.297 -2.171 -9.057 1.00 0.65 C ATOM 455 CD LYS A 29 4.559 -2.047 -8.200 1.00 1.08 C ATOM 456 CE LYS A 29 5.458 -0.829 -8.426 1.00 1.24 C ATOM 457 NZ LYS A 29 5.707 -0.643 -9.873 1.00 1.44 N ATOM 0 H LYS A 29 0.987 -0.481 -8.589 1.00 0.39 H new ATOM 0 HA LYS A 29 0.795 -2.840 -9.824 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.177 -2.171 -7.230 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.287 -3.740 -8.004 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.474 -2.857 -9.885 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.044 -1.204 -9.492 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.255 -2.049 -7.153 1.00 1.08 H new ATOM 0 HD3 LYS A 29 5.161 -2.942 -8.359 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.987 0.063 -8.013 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.404 -0.962 -7.900 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.447 0.075 -10.008 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.017 -1.544 -10.290 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.832 -0.329 -10.338 1.00 1.44 H new ATOM 471 N ILE A 30 -1.060 -2.819 -7.117 1.00 0.41 N ATOM 472 CA ILE A 30 -2.122 -3.454 -6.402 1.00 0.44 C ATOM 473 C ILE A 30 -3.286 -3.588 -7.323 1.00 0.45 C ATOM 474 O ILE A 30 -4.002 -4.582 -7.205 1.00 0.56 O ATOM 475 CB ILE A 30 -2.420 -2.707 -5.136 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.164 -2.692 -4.248 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.515 -3.477 -4.377 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.342 -1.813 -3.011 1.00 1.32 C ATOM 0 H ILE A 30 -0.949 -1.852 -6.813 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.844 -4.457 -6.079 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.733 -1.689 -5.369 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -0.929 -3.710 -3.937 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.315 -2.331 -4.829 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -3.751 -2.954 -3.450 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.410 -3.541 -4.996 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.160 -4.482 -4.147 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.429 -1.834 -2.415 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.550 -0.789 -3.320 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.173 -2.188 -2.414 1.00 1.32 H new ATOM 490 N GLN A 31 -3.557 -2.641 -8.238 1.00 0.41 N ATOM 491 CA GLN A 31 -4.602 -2.876 -9.185 1.00 0.48 C ATOM 492 C GLN A 31 -4.478 -3.997 -10.158 1.00 0.52 C ATOM 493 O GLN A 31 -5.434 -4.691 -10.500 1.00 0.66 O ATOM 494 CB GLN A 31 -4.926 -1.555 -9.904 1.00 0.52 C ATOM 495 CG GLN A 31 -6.160 -1.651 -10.805 1.00 0.70 C ATOM 496 CD GLN A 31 -6.659 -0.274 -11.222 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.810 0.147 -11.123 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.712 0.415 -11.913 1.00 1.43 N ATOM 0 H GLN A 31 -3.075 -1.746 -8.323 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.420 -3.242 -8.564 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.085 -0.773 -9.161 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.067 -1.254 -10.504 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.918 -2.235 -11.693 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.954 -2.183 -10.280 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.763 0.047 -11.983 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.951 1.299 -12.362 1.00 1.43 H new ATOM 507 N ASP A 32 -3.213 -4.259 -10.532 1.00 0.50 N ATOM 508 CA ASP A 32 -2.760 -5.396 -11.272 1.00 0.60 C ATOM 509 C ASP A 32 -2.674 -6.643 -10.461 1.00 0.65 C ATOM 510 O ASP A 32 -2.810 -7.758 -10.961 1.00 0.81 O ATOM 511 CB ASP A 32 -1.372 -5.113 -11.872 1.00 0.67 C ATOM 512 CG ASP A 32 -1.353 -4.028 -12.941 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.452 -3.590 -13.374 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.221 -3.700 -13.386 1.00 1.51 O ATOM 0 H ASP A 32 -2.448 -3.626 -10.298 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.505 -5.561 -12.050 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.695 -4.824 -11.068 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.982 -6.035 -12.302 1.00 0.67 H new ATOM 519 N LYS A 33 -2.602 -6.541 -9.121 1.00 0.62 N ATOM 520 CA LYS A 33 -2.572 -7.695 -8.278 1.00 0.73 C ATOM 521 C LYS A 33 -3.959 -8.174 -8.023 1.00 0.69 C ATOM 522 O LYS A 33 -4.189 -9.346 -8.317 1.00 0.83 O ATOM 523 CB LYS A 33 -1.824 -7.461 -6.954 1.00 0.85 C ATOM 524 CG LYS A 33 -1.505 -8.644 -6.038 1.00 1.31 C ATOM 525 CD LYS A 33 -0.701 -9.774 -6.684 1.00 1.71 C ATOM 526 CE LYS A 33 0.678 -9.392 -7.226 1.00 2.26 C ATOM 527 NZ LYS A 33 1.330 -10.454 -8.023 1.00 2.62 N ATOM 0 H LYS A 33 -2.564 -5.653 -8.620 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.011 -8.463 -8.810 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.879 -6.975 -7.197 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.409 -6.749 -6.372 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.952 -8.275 -5.175 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.442 -9.055 -5.664 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.573 -10.568 -5.949 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.289 -10.189 -7.503 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.579 -8.499 -7.843 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.326 -9.131 -6.389 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.258 -10.120 -8.354 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.457 -11.301 -7.434 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.734 -10.688 -8.842 1.00 2.62 H new ATOM 541 N GLU A 34 -4.913 -7.298 -7.661 1.00 0.63 N ATOM 542 CA GLU A 34 -6.207 -7.615 -7.143 1.00 0.67 C ATOM 543 C GLU A 34 -7.395 -6.936 -7.735 1.00 0.69 C ATOM 544 O GLU A 34 -8.475 -7.513 -7.851 1.00 0.95 O ATOM 545 CB GLU A 34 -6.095 -7.140 -5.684 1.00 0.73 C ATOM 546 CG GLU A 34 -7.130 -7.626 -4.667 1.00 0.83 C ATOM 547 CD GLU A 34 -7.153 -9.143 -4.791 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.132 -9.820 -4.496 1.00 1.37 O ATOM 549 OE2 GLU A 34 -8.249 -9.703 -5.061 1.00 1.48 O ATOM 0 H GLU A 34 -4.767 -6.291 -7.737 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.401 -8.668 -7.345 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.111 -7.431 -5.317 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.124 -6.050 -5.689 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -6.859 -7.320 -3.657 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -8.112 -7.202 -4.875 1.00 0.83 H new ATOM 556 N GLY A 35 -7.219 -5.685 -8.196 1.00 0.63 N ATOM 557 CA GLY A 35 -8.285 -5.112 -8.958 1.00 0.68 C ATOM 558 C GLY A 35 -9.077 -4.342 -7.959 1.00 0.76 C ATOM 559 O GLY A 35 -10.204 -4.710 -7.629 1.00 1.12 O ATOM 0 H GLY A 35 -6.395 -5.101 -8.055 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.906 -4.465 -9.749 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.890 -5.882 -9.438 1.00 0.68 H new ATOM 563 N ILE A 36 -8.390 -3.358 -7.352 1.00 0.70 N ATOM 564 CA ILE A 36 -8.927 -2.451 -6.386 1.00 0.76 C ATOM 565 C ILE A 36 -8.535 -1.100 -6.877 1.00 0.71 C ATOM 566 O ILE A 36 -7.325 -0.888 -6.929 1.00 0.73 O ATOM 567 CB ILE A 36 -8.301 -2.582 -5.029 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.389 -4.043 -4.556 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.984 -1.637 -4.027 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.767 -4.331 -3.191 1.00 1.16 C ATOM 0 H ILE A 36 -7.404 -3.186 -7.547 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.996 -2.638 -6.284 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.250 -2.299 -5.092 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.439 -4.334 -4.526 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.903 -4.677 -5.298 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.517 -1.746 -3.048 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.878 -0.607 -4.368 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.042 -1.887 -3.954 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.884 -5.388 -2.954 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.707 -4.079 -3.214 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.266 -3.731 -2.430 1.00 1.16 H new ATOM 582 N PRO A 37 -9.292 -0.126 -7.290 1.00 0.75 N ATOM 583 CA PRO A 37 -8.713 1.055 -7.859 1.00 0.79 C ATOM 584 C PRO A 37 -7.989 1.952 -6.916 1.00 0.75 C ATOM 585 O PRO A 37 -8.218 1.797 -5.717 1.00 0.75 O ATOM 586 CB PRO A 37 -9.937 1.773 -8.425 1.00 0.95 C ATOM 587 CG PRO A 37 -10.896 0.632 -8.800 1.00 1.02 C ATOM 588 CD PRO A 37 -10.667 -0.396 -7.682 1.00 0.85 C ATOM 0 HA PRO A 37 -7.935 0.786 -8.573 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.382 2.443 -7.690 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.678 2.379 -9.293 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.932 0.970 -8.831 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.666 0.218 -9.782 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.361 -0.257 -6.853 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.795 -1.419 -8.037 1.00 0.85 H new ATOM 596 N PRO A 38 -7.113 2.836 -7.291 1.00 0.81 N ATOM 597 CA PRO A 38 -6.381 3.634 -6.352 1.00 0.85 C ATOM 598 C PRO A 38 -7.177 4.487 -5.425 1.00 0.89 C ATOM 599 O PRO A 38 -6.819 4.523 -4.249 1.00 0.99 O ATOM 600 CB PRO A 38 -5.453 4.453 -7.248 1.00 1.01 C ATOM 601 CG PRO A 38 -5.108 3.506 -8.409 1.00 1.25 C ATOM 602 CD PRO A 38 -6.455 2.787 -8.588 1.00 0.98 C ATOM 0 HA PRO A 38 -5.872 2.993 -5.632 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.943 5.358 -7.606 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.557 4.767 -6.711 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.802 4.044 -9.306 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.300 2.818 -8.158 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.060 3.277 -9.351 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.307 1.757 -8.911 1.00 0.98 H new ATOM 610 N ASP A 39 -8.320 5.060 -5.840 1.00 0.96 N ATOM 611 CA ASP A 39 -9.229 5.747 -4.976 1.00 1.11 C ATOM 612 C ASP A 39 -9.721 4.949 -3.817 1.00 1.00 C ATOM 613 O ASP A 39 -9.970 5.540 -2.768 1.00 1.14 O ATOM 614 CB ASP A 39 -10.392 6.286 -5.826 1.00 1.39 C ATOM 615 CG ASP A 39 -10.006 7.286 -6.908 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.167 8.215 -6.775 1.00 2.23 O ATOM 617 OD2 ASP A 39 -10.680 7.125 -7.960 1.00 2.25 O ATOM 0 H ASP A 39 -8.623 5.044 -6.814 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.676 6.563 -4.511 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.895 5.442 -6.298 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.116 6.758 -5.162 1.00 1.39 H new ATOM 622 N GLN A 40 -9.970 3.636 -3.973 1.00 0.87 N ATOM 623 CA GLN A 40 -10.529 2.871 -2.901 1.00 0.84 C ATOM 624 C GLN A 40 -9.478 2.395 -1.959 1.00 0.67 C ATOM 625 O GLN A 40 -9.797 1.991 -0.842 1.00 0.80 O ATOM 626 CB GLN A 40 -11.241 1.644 -3.496 1.00 0.95 C ATOM 627 CG GLN A 40 -12.495 2.023 -4.286 1.00 1.32 C ATOM 628 CD GLN A 40 -13.372 0.786 -4.416 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.006 -0.332 -4.779 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.627 0.924 -3.910 1.00 2.02 N ATOM 0 H GLN A 40 -9.788 3.110 -4.828 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.222 3.508 -2.350 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.552 1.109 -4.149 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.514 0.961 -2.692 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.037 2.821 -3.778 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.223 2.400 -5.272 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.955 1.839 -3.602 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.240 0.112 -3.839 1.00 2.02 H new ATOM 639 N GLN A 41 -8.187 2.493 -2.326 1.00 0.56 N ATOM 640 CA GLN A 41 -7.071 2.055 -1.548 1.00 0.51 C ATOM 641 C GLN A 41 -6.752 3.153 -0.593 1.00 0.49 C ATOM 642 O GLN A 41 -6.365 4.226 -1.053 1.00 0.65 O ATOM 643 CB GLN A 41 -5.837 1.618 -2.356 1.00 0.67 C ATOM 644 CG GLN A 41 -6.033 0.445 -3.318 1.00 0.69 C ATOM 645 CD GLN A 41 -4.760 0.313 -4.142 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.674 0.669 -3.689 1.00 0.66 O ATOM 647 NE2 GLN A 41 -4.933 0.105 -5.475 1.00 0.61 N ATOM 0 H GLN A 41 -7.908 2.902 -3.218 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.355 1.139 -1.031 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.484 2.475 -2.930 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.045 1.356 -1.655 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.230 -0.474 -2.767 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -6.893 0.619 -3.965 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.842 -0.190 -5.831 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.154 0.244 -6.118 1.00 0.61 H new ATOM 656 N ARG A 42 -6.904 2.872 0.714 1.00 0.47 N ATOM 657 CA ARG A 42 -6.432 3.689 1.789 1.00 0.55 C ATOM 658 C ARG A 42 -5.290 2.977 2.429 1.00 0.46 C ATOM 659 O ARG A 42 -5.490 2.043 3.205 1.00 0.52 O ATOM 660 CB ARG A 42 -7.599 3.949 2.756 1.00 0.73 C ATOM 661 CG ARG A 42 -7.256 5.056 3.754 1.00 1.04 C ATOM 662 CD ARG A 42 -7.743 4.713 5.163 1.00 1.28 C ATOM 663 NE ARG A 42 -7.519 5.964 5.941 1.00 1.69 N ATOM 664 CZ ARG A 42 -7.725 6.045 7.288 1.00 2.19 C ATOM 665 NH1 ARG A 42 -8.473 5.156 8.004 1.00 2.34 N ATOM 666 NH2 ARG A 42 -7.063 6.957 8.058 1.00 2.78 N ATOM 0 H ARG A 42 -7.381 2.031 1.037 1.00 0.47 H new ATOM 0 HA ARG A 42 -6.075 4.662 1.450 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -8.488 4.229 2.190 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.839 3.032 3.294 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.177 5.212 3.769 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.709 5.993 3.430 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.795 4.427 5.162 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.186 3.876 5.585 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.198 6.796 5.446 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.920 4.370 7.533 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -8.585 5.278 9.010 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -6.396 7.599 7.629 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -7.235 6.997 9.063 1.00 2.78 H new ATOM 680 N LEU A 43 -4.062 3.328 2.006 1.00 0.46 N ATOM 681 CA LEU A 43 -2.924 2.606 2.481 1.00 0.42 C ATOM 682 C LEU A 43 -2.492 3.252 3.752 1.00 0.43 C ATOM 683 O LEU A 43 -2.295 4.465 3.787 1.00 0.55 O ATOM 684 CB LEU A 43 -1.709 2.497 1.543 1.00 0.55 C ATOM 685 CG LEU A 43 -1.923 1.908 0.138 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.568 1.586 -0.514 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.736 0.605 0.222 1.00 1.12 C ATOM 0 H LEU A 43 -3.860 4.087 1.356 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.260 1.575 2.587 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.290 3.496 1.424 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.954 1.892 2.046 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.461 2.645 -0.457 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.732 1.170 -1.508 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.022 2.499 -0.596 1.00 1.17 H new ATOM 0 HD13 LEU A 43 -0.032 0.861 0.099 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.879 0.200 -0.780 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -2.199 -0.120 0.833 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.707 0.810 0.673 1.00 1.12 H new ATOM 699 N ILE A 44 -2.249 2.423 4.784 1.00 0.42 N ATOM 700 CA ILE A 44 -1.806 2.792 6.092 1.00 0.46 C ATOM 701 C ILE A 44 -0.471 2.155 6.273 1.00 0.42 C ATOM 702 O ILE A 44 -0.355 0.971 5.962 1.00 0.53 O ATOM 703 CB ILE A 44 -2.794 2.392 7.148 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.167 3.006 6.823 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.276 2.560 8.586 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.231 4.519 6.622 1.00 1.27 C ATOM 0 H ILE A 44 -2.373 1.415 4.694 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.724 3.874 6.194 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.938 1.312 7.120 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.543 2.530 5.917 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.852 2.744 7.629 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.049 2.250 9.290 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.388 1.944 8.727 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.024 3.606 8.762 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.257 4.813 6.400 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.898 5.021 7.530 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.584 4.803 5.792 1.00 1.27 H new ATOM 718 N PHE A 45 0.521 2.908 6.780 1.00 0.42 N ATOM 719 CA PHE A 45 1.732 2.339 7.284 1.00 0.46 C ATOM 720 C PHE A 45 1.718 2.581 8.755 1.00 0.68 C ATOM 721 O PHE A 45 1.992 3.702 9.181 1.00 1.50 O ATOM 722 CB PHE A 45 3.005 2.868 6.602 1.00 0.56 C ATOM 723 CG PHE A 45 4.289 2.398 7.195 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.615 1.069 7.334 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.188 3.373 7.557 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.783 0.677 7.946 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.339 2.977 8.196 1.00 1.33 C ATOM 728 CZ PHE A 45 6.633 1.651 8.415 1.00 1.02 C ATOM 0 H PHE A 45 0.482 3.925 6.841 1.00 0.42 H new ATOM 0 HA PHE A 45 1.766 1.273 7.059 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.982 2.578 5.552 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.987 3.957 6.632 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.939 0.317 6.954 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.997 4.415 7.347 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.026 -0.370 8.055 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.034 3.730 8.537 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.528 1.376 8.953 1.00 1.02 H new ATOM 738 N ALA A 46 1.511 1.512 9.543 1.00 0.81 N ATOM 739 CA ALA A 46 1.399 1.454 10.968 1.00 0.96 C ATOM 740 C ALA A 46 0.237 2.274 11.413 1.00 0.97 C ATOM 741 O ALA A 46 -0.912 1.855 11.539 1.00 1.21 O ATOM 742 CB ALA A 46 2.676 1.791 11.754 1.00 1.20 C ATOM 0 H ALA A 46 1.411 0.584 9.132 1.00 0.81 H new ATOM 0 HA ALA A 46 1.231 0.404 11.209 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.476 1.716 12.823 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.466 1.091 11.482 1.00 1.20 H new ATOM 0 HB3 ALA A 46 2.993 2.806 11.515 1.00 1.20 H new ATOM 748 N GLY A 47 0.465 3.592 11.550 1.00 0.99 N ATOM 749 CA GLY A 47 -0.444 4.584 12.034 1.00 1.10 C ATOM 750 C GLY A 47 -0.771 5.689 11.090 1.00 1.03 C ATOM 751 O GLY A 47 -1.792 6.335 11.323 1.00 1.30 O ATOM 0 H GLY A 47 1.367 3.998 11.299 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.373 4.089 12.318 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.025 5.020 12.941 1.00 1.10 H new ATOM 755 N LYS A 48 0.150 6.007 10.162 1.00 0.98 N ATOM 756 CA LYS A 48 -0.099 7.080 9.250 1.00 1.05 C ATOM 757 C LYS A 48 -0.659 6.626 7.946 1.00 0.84 C ATOM 758 O LYS A 48 -0.503 5.520 7.431 1.00 0.81 O ATOM 759 CB LYS A 48 1.103 8.034 9.145 1.00 1.42 C ATOM 760 CG LYS A 48 2.259 7.518 8.285 1.00 1.61 C ATOM 761 CD LYS A 48 3.601 8.250 8.343 1.00 1.87 C ATOM 762 CE LYS A 48 4.275 8.035 9.700 1.00 2.22 C ATOM 763 NZ LYS A 48 5.632 8.622 9.650 1.00 2.55 N ATOM 0 H LYS A 48 1.046 5.534 10.044 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.902 7.683 9.674 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.760 8.984 8.735 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.477 8.236 10.149 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.437 6.478 8.560 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.926 7.520 7.247 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.252 7.890 7.547 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.448 9.316 8.172 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.689 8.502 10.492 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.331 6.971 9.930 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.104 8.484 10.566 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.185 8.156 8.902 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.563 9.639 9.446 1.00 2.55 H new ATOM 777 N GLN A 49 -1.380 7.537 7.268 1.00 0.84 N ATOM 778 CA GLN A 49 -2.008 7.386 5.993 1.00 0.80 C ATOM 779 C GLN A 49 -1.062 7.889 4.958 1.00 0.72 C ATOM 780 O GLN A 49 -0.455 8.951 5.091 1.00 0.83 O ATOM 781 CB GLN A 49 -3.284 8.243 6.061 1.00 1.03 C ATOM 782 CG GLN A 49 -4.241 8.295 4.868 1.00 1.67 C ATOM 783 CD GLN A 49 -5.498 9.111 5.125 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.389 8.632 5.827 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.551 10.326 4.516 1.00 2.48 N ATOM 0 H GLN A 49 -1.537 8.469 7.653 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.261 6.355 5.744 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.858 7.900 6.921 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -2.975 9.267 6.272 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.715 8.715 4.010 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.528 7.278 4.599 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.766 10.647 3.950 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.376 10.916 4.625 1.00 2.48 H new ATOM 794 N LEU A 50 -0.819 7.069 3.920 1.00 0.69 N ATOM 795 CA LEU A 50 0.214 7.342 2.971 1.00 0.66 C ATOM 796 C LEU A 50 -0.203 8.340 1.947 1.00 0.72 C ATOM 797 O LEU A 50 -1.279 8.283 1.355 1.00 0.90 O ATOM 798 CB LEU A 50 0.842 6.105 2.307 1.00 0.65 C ATOM 799 CG LEU A 50 1.236 5.042 3.347 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.938 3.867 2.646 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.143 5.655 4.427 1.00 0.74 C ATOM 0 H LEU A 50 -1.342 6.212 3.738 1.00 0.69 H new ATOM 0 HA LEU A 50 1.008 7.776 3.579 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.136 5.675 1.596 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.723 6.404 1.740 1.00 0.65 H new ATOM 0 HG LEU A 50 0.336 4.671 3.837 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.216 3.116 3.385 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.262 3.424 1.914 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.834 4.228 2.141 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.412 4.889 5.154 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.047 6.048 3.963 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.613 6.464 4.931 1.00 0.74 H new ATOM 813 N GLU A 51 0.663 9.277 1.520 1.00 0.70 N ATOM 814 CA GLU A 51 0.396 10.136 0.408 1.00 0.76 C ATOM 815 C GLU A 51 0.849 9.507 -0.864 1.00 0.77 C ATOM 816 O GLU A 51 1.713 8.631 -0.865 1.00 1.23 O ATOM 817 CB GLU A 51 1.058 11.519 0.533 1.00 0.88 C ATOM 818 CG GLU A 51 0.549 12.218 1.795 1.00 1.35 C ATOM 819 CD GLU A 51 1.105 13.629 1.916 1.00 1.46 C ATOM 820 OE1 GLU A 51 2.052 13.931 1.142 1.00 1.89 O ATOM 821 OE2 GLU A 51 0.665 14.519 2.691 1.00 1.94 O ATOM 0 H GLU A 51 1.570 9.441 1.958 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.684 10.281 0.402 1.00 0.76 H new ATOM 0 HB2 GLU A 51 2.142 11.412 0.576 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.832 12.123 -0.346 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.540 12.256 1.777 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.833 11.638 2.673 1.00 1.35 H new ATOM 828 N ASP A 52 0.330 9.933 -2.030 1.00 0.66 N ATOM 829 CA ASP A 52 0.506 9.345 -3.320 1.00 0.65 C ATOM 830 C ASP A 52 1.840 9.592 -3.937 1.00 0.60 C ATOM 831 O ASP A 52 2.568 8.683 -4.330 1.00 0.62 O ATOM 832 CB ASP A 52 -0.533 9.713 -4.392 1.00 0.81 C ATOM 833 CG ASP A 52 -1.885 9.315 -3.815 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.327 9.950 -2.820 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.526 8.439 -4.455 1.00 1.44 O ATOM 0 H ASP A 52 -0.264 10.761 -2.070 1.00 0.66 H new ATOM 0 HA ASP A 52 0.382 8.296 -3.052 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.502 10.779 -4.616 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.336 9.185 -5.325 1.00 0.81 H new ATOM 840 N GLY A 53 2.290 10.859 -3.990 1.00 0.68 N ATOM 841 CA GLY A 53 3.622 11.185 -4.396 1.00 0.73 C ATOM 842 C GLY A 53 4.616 11.447 -3.318 1.00 0.72 C ATOM 843 O GLY A 53 5.213 12.520 -3.236 1.00 0.97 O ATOM 0 H GLY A 53 1.720 11.669 -3.747 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.998 10.367 -5.011 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.575 12.068 -5.034 1.00 0.73 H new ATOM 847 N ARG A 54 4.844 10.385 -2.525 1.00 0.64 N ATOM 848 CA ARG A 54 5.940 10.228 -1.620 1.00 0.63 C ATOM 849 C ARG A 54 6.616 8.971 -2.049 1.00 0.59 C ATOM 850 O ARG A 54 5.944 8.093 -2.586 1.00 0.62 O ATOM 851 CB ARG A 54 5.462 9.907 -0.194 1.00 0.69 C ATOM 852 CG ARG A 54 4.889 11.163 0.464 1.00 0.82 C ATOM 853 CD ARG A 54 5.940 12.196 0.878 1.00 1.18 C ATOM 854 NE ARG A 54 5.088 13.329 1.331 1.00 1.50 N ATOM 855 CZ ARG A 54 5.587 14.445 1.939 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.933 14.670 1.926 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.728 15.433 2.327 1.00 2.49 N ATOM 0 H ARG A 54 4.218 9.580 -2.516 1.00 0.64 H new ATOM 0 HA ARG A 54 6.542 11.137 -1.626 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.704 9.125 -0.224 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.293 9.523 0.399 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.188 11.632 -0.226 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.319 10.869 1.346 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.586 11.826 1.674 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.587 12.477 0.047 1.00 1.18 H new ATOM 0 HE ARG A 54 4.081 13.269 1.180 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.556 14.007 1.465 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.316 15.501 2.377 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.727 15.332 2.162 1.00 2.49 H new ATOM 0 HH22 ARG A 54 5.088 16.272 2.782 1.00 2.49 H new ATOM 871 N THR A 55 7.926 8.803 -1.793 1.00 0.63 N ATOM 872 CA THR A 55 8.590 7.568 -2.075 1.00 0.61 C ATOM 873 C THR A 55 8.508 6.665 -0.893 1.00 0.59 C ATOM 874 O THR A 55 8.064 7.041 0.190 1.00 0.64 O ATOM 875 CB THR A 55 9.982 7.787 -2.588 1.00 0.68 C ATOM 876 OG1 THR A 55 11.026 8.010 -1.652 1.00 0.75 O ATOM 877 CG2 THR A 55 9.979 8.882 -3.667 1.00 0.76 C ATOM 0 H THR A 55 8.526 9.523 -1.390 1.00 0.63 H new ATOM 0 HA THR A 55 8.075 7.060 -2.891 1.00 0.61 H new ATOM 0 HB THR A 55 10.245 6.810 -2.993 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.873 8.134 -2.130 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.994 9.034 -4.034 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.337 8.577 -4.493 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.604 9.812 -3.240 1.00 0.76 H new ATOM 885 N LEU A 56 8.943 5.405 -1.070 1.00 0.58 N ATOM 886 CA LEU A 56 8.993 4.482 0.021 1.00 0.59 C ATOM 887 C LEU A 56 10.234 4.734 0.806 1.00 0.64 C ATOM 888 O LEU A 56 10.234 4.634 2.032 1.00 0.70 O ATOM 889 CB LEU A 56 9.014 3.060 -0.566 1.00 0.60 C ATOM 890 CG LEU A 56 7.729 2.828 -1.380 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.805 1.647 -2.362 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.593 2.527 -0.388 1.00 1.03 C ATOM 0 H LEU A 56 9.259 5.027 -1.963 1.00 0.58 H new ATOM 0 HA LEU A 56 8.131 4.598 0.677 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.890 2.929 -1.202 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.089 2.324 0.235 1.00 0.60 H new ATOM 0 HG LEU A 56 7.567 3.728 -1.973 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.858 1.555 -2.894 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.608 1.820 -3.078 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.003 0.728 -1.811 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.666 2.358 -0.936 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.841 1.636 0.190 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.466 3.373 0.287 1.00 1.03 H new ATOM 904 N SER A 57 11.323 5.227 0.190 1.00 0.68 N ATOM 905 CA SER A 57 12.513 5.492 0.936 1.00 0.75 C ATOM 906 C SER A 57 12.347 6.637 1.877 1.00 0.76 C ATOM 907 O SER A 57 12.785 6.596 3.025 1.00 0.84 O ATOM 908 CB SER A 57 13.760 5.811 0.093 1.00 0.84 C ATOM 909 OG SER A 57 14.969 5.509 0.773 1.00 1.19 O ATOM 0 H SER A 57 11.381 5.439 -0.806 1.00 0.68 H new ATOM 0 HA SER A 57 12.672 4.549 1.460 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.720 5.245 -0.838 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.752 6.867 -0.176 1.00 0.84 H new ATOM 0 HG SER A 57 15.731 5.727 0.197 1.00 1.19 H new ATOM 915 N ASP A 58 11.587 7.688 1.524 1.00 0.75 N ATOM 916 CA ASP A 58 11.278 8.818 2.344 1.00 0.78 C ATOM 917 C ASP A 58 10.460 8.458 3.537 1.00 0.77 C ATOM 918 O ASP A 58 10.483 9.052 4.613 1.00 0.86 O ATOM 919 CB ASP A 58 10.531 9.836 1.466 1.00 0.83 C ATOM 920 CG ASP A 58 10.725 11.194 2.126 1.00 1.23 C ATOM 921 OD1 ASP A 58 11.896 11.653 2.192 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.766 11.882 2.564 1.00 1.90 O ATOM 0 H ASP A 58 11.159 7.752 0.601 1.00 0.75 H new ATOM 0 HA ASP A 58 12.206 9.237 2.734 1.00 0.78 H new ATOM 0 HB2 ASP A 58 10.927 9.837 0.450 1.00 0.83 H new ATOM 0 HB3 ASP A 58 9.472 9.586 1.396 1.00 0.83 H new ATOM 927 N TYR A 59 9.642 7.393 3.465 1.00 0.72 N ATOM 928 CA TYR A 59 8.792 6.890 4.499 1.00 0.73 C ATOM 929 C TYR A 59 9.459 6.022 5.510 1.00 0.76 C ATOM 930 O TYR A 59 8.850 5.685 6.524 1.00 0.89 O ATOM 931 CB TYR A 59 7.559 6.121 3.994 1.00 0.73 C ATOM 932 CG TYR A 59 6.376 7.003 3.792 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.850 7.765 4.809 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.798 7.138 2.552 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.919 8.749 4.572 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.676 7.907 2.351 1.00 0.70 C ATOM 937 CZ TYR A 59 4.312 8.792 3.339 1.00 0.74 C ATOM 938 OH TYR A 59 3.117 9.517 3.148 1.00 0.86 O ATOM 0 H TYR A 59 9.571 6.839 2.612 1.00 0.72 H new ATOM 0 HA TYR A 59 8.485 7.822 4.975 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.804 5.627 3.054 1.00 0.73 H new ATOM 0 HB3 TYR A 59 7.306 5.338 4.709 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.177 7.586 5.822 1.00 0.74 H new ATOM 0 HD2 TYR A 59 6.239 6.624 1.710 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.671 9.471 5.336 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.097 7.819 1.443 1.00 0.70 H new ATOM 0 HH TYR A 59 3.269 10.461 3.363 1.00 0.86 H new ATOM 948 N ASN A 60 10.689 5.620 5.142 1.00 0.74 N ATOM 949 CA ASN A 60 11.602 4.808 5.885 1.00 0.79 C ATOM 950 C ASN A 60 11.218 3.370 5.820 1.00 0.75 C ATOM 951 O ASN A 60 11.467 2.547 6.700 1.00 0.86 O ATOM 952 CB ASN A 60 11.893 5.242 7.332 1.00 0.95 C ATOM 953 CG ASN A 60 12.366 6.689 7.328 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.557 6.990 7.377 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.498 7.722 7.158 1.00 1.83 N ATOM 0 H ASN A 60 11.079 5.890 4.239 1.00 0.74 H new ATOM 0 HA ASN A 60 12.554 4.963 5.377 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.996 5.140 7.943 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.654 4.598 7.773 1.00 0.95 H new ATOM 0 HD21 ASN A 60 11.850 8.676 7.080 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.495 7.543 7.109 1.00 1.83 H new ATOM 962 N ILE A 61 10.526 2.991 4.730 1.00 0.67 N ATOM 963 CA ILE A 61 10.036 1.678 4.449 1.00 0.65 C ATOM 964 C ILE A 61 11.089 0.673 4.131 1.00 0.66 C ATOM 965 O ILE A 61 11.825 0.653 3.145 1.00 0.75 O ATOM 966 CB ILE A 61 8.980 1.656 3.385 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.731 2.173 4.120 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.717 0.295 2.720 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.582 2.571 3.196 1.00 0.82 C ATOM 0 H ILE A 61 10.293 3.654 3.991 1.00 0.67 H new ATOM 0 HA ILE A 61 9.586 1.379 5.396 1.00 0.65 H new ATOM 0 HB ILE A 61 9.294 2.259 2.533 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.381 1.401 4.805 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.010 3.035 4.726 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.935 0.402 1.968 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.631 -0.060 2.244 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.398 -0.423 3.475 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.741 2.924 3.793 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.912 3.366 2.527 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.272 1.707 2.608 1.00 0.82 H new ATOM 981 N GLN A 62 11.205 -0.293 5.058 1.00 0.67 N ATOM 982 CA GLN A 62 12.233 -1.254 4.802 1.00 0.70 C ATOM 983 C GLN A 62 11.681 -2.451 4.109 1.00 0.62 C ATOM 984 O GLN A 62 10.478 -2.551 3.874 1.00 0.64 O ATOM 985 CB GLN A 62 12.855 -1.743 6.121 1.00 0.85 C ATOM 986 CG GLN A 62 13.579 -0.634 6.887 1.00 1.27 C ATOM 987 CD GLN A 62 14.652 -1.282 7.750 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.840 -2.494 7.661 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.387 -0.414 8.496 1.00 2.16 N ATOM 0 H GLN A 62 10.649 -0.409 5.905 1.00 0.67 H new ATOM 0 HA GLN A 62 12.980 -0.763 4.179 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.072 -2.162 6.753 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.558 -2.549 5.908 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.026 0.079 6.194 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.876 -0.077 7.507 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.151 0.578 8.504 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.174 -0.755 9.047 1.00 2.16 H new ATOM 998 N LYS A 63 12.505 -3.402 3.633 1.00 0.64 N ATOM 999 CA LYS A 63 12.151 -4.636 3.004 1.00 0.62 C ATOM 1000 C LYS A 63 11.393 -5.495 3.955 1.00 0.59 C ATOM 1001 O LYS A 63 11.538 -5.500 5.177 1.00 0.66 O ATOM 1002 CB LYS A 63 13.375 -5.403 2.475 1.00 0.74 C ATOM 1003 CG LYS A 63 14.505 -5.645 3.478 1.00 0.89 C ATOM 1004 CD LYS A 63 15.595 -6.410 2.723 1.00 1.11 C ATOM 1005 CE LYS A 63 16.743 -6.932 3.588 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.548 -5.893 4.268 1.00 2.12 N ATOM 0 H LYS A 63 13.517 -3.293 3.696 1.00 0.64 H new ATOM 0 HA LYS A 63 11.527 -4.388 2.146 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.038 -6.369 2.099 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.782 -4.855 1.626 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.890 -4.701 3.865 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.149 -6.219 4.333 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.135 -7.255 2.210 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.008 -5.757 1.954 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.331 -7.601 4.344 1.00 1.47 H new ATOM 0 HE3 LYS A 63 17.406 -7.529 2.961 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.298 -6.346 4.828 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.977 -5.266 3.558 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.935 -5.336 4.897 1.00 2.12 H new ATOM 1020 N GLU A 64 10.451 -6.242 3.354 1.00 0.57 N ATOM 1021 CA GLU A 64 9.624 -7.229 3.978 1.00 0.58 C ATOM 1022 C GLU A 64 8.815 -6.667 5.095 1.00 0.56 C ATOM 1023 O GLU A 64 8.567 -7.235 6.157 1.00 0.70 O ATOM 1024 CB GLU A 64 10.378 -8.467 4.497 1.00 0.72 C ATOM 1025 CG GLU A 64 11.425 -8.963 3.498 1.00 0.96 C ATOM 1026 CD GLU A 64 12.052 -10.300 3.866 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.748 -10.833 4.967 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.798 -10.838 3.005 1.00 1.69 O ATOM 0 H GLU A 64 10.253 -6.149 2.358 1.00 0.57 H new ATOM 0 HA GLU A 64 8.972 -7.556 3.168 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.865 -8.225 5.442 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.665 -9.266 4.701 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.961 -9.050 2.515 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.214 -8.215 3.413 1.00 0.96 H new ATOM 1035 N SER A 65 8.329 -5.432 4.880 1.00 0.51 N ATOM 1036 CA SER A 65 7.519 -4.672 5.779 1.00 0.51 C ATOM 1037 C SER A 65 6.132 -4.874 5.276 1.00 0.43 C ATOM 1038 O SER A 65 5.898 -4.788 4.072 1.00 0.50 O ATOM 1039 CB SER A 65 7.805 -3.162 5.815 1.00 0.65 C ATOM 1040 OG SER A 65 7.133 -2.490 6.871 1.00 1.04 O ATOM 0 H SER A 65 8.517 -4.929 4.013 1.00 0.51 H new ATOM 0 HA SER A 65 7.712 -5.012 6.797 1.00 0.51 H new ATOM 0 HB2 SER A 65 8.879 -3.005 5.918 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.508 -2.720 4.864 1.00 0.65 H new ATOM 0 HG SER A 65 7.354 -1.536 6.844 1.00 1.04 H new ATOM 1046 N THR A 66 5.119 -5.009 6.151 1.00 0.45 N ATOM 1047 CA THR A 66 3.729 -5.173 5.853 1.00 0.45 C ATOM 1048 C THR A 66 3.026 -3.860 5.921 1.00 0.43 C ATOM 1049 O THR A 66 3.050 -3.163 6.933 1.00 0.58 O ATOM 1050 CB THR A 66 3.040 -6.019 6.881 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.759 -7.241 6.863 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.616 -6.333 6.390 1.00 0.78 C ATOM 0 H THR A 66 5.290 -5.003 7.157 1.00 0.45 H new ATOM 0 HA THR A 66 3.687 -5.627 4.863 1.00 0.45 H new ATOM 0 HB THR A 66 3.000 -5.537 7.858 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.370 -7.859 7.516 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.104 -6.948 7.129 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.066 -5.402 6.249 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.668 -6.871 5.443 1.00 0.78 H new ATOM 1060 N LEU A 67 2.384 -3.398 4.833 1.00 0.38 N ATOM 1061 CA LEU A 67 1.595 -2.205 4.828 1.00 0.38 C ATOM 1062 C LEU A 67 0.207 -2.742 4.894 1.00 0.37 C ATOM 1063 O LEU A 67 -0.035 -3.924 4.658 1.00 0.50 O ATOM 1064 CB LEU A 67 1.775 -1.520 3.462 1.00 0.46 C ATOM 1065 CG LEU A 67 2.875 -0.449 3.369 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.203 -0.884 4.012 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.046 0.192 1.981 1.00 1.31 C ATOM 0 H LEU A 67 2.415 -3.869 3.929 1.00 0.38 H new ATOM 0 HA LEU A 67 1.843 -1.498 5.620 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.985 -2.290 2.720 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.827 -1.060 3.184 1.00 0.46 H new ATOM 0 HG LEU A 67 2.498 0.368 3.985 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.935 -0.083 3.912 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.043 -1.099 5.069 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.573 -1.779 3.512 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.844 0.933 2.018 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.300 -0.579 1.253 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.115 0.676 1.687 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.760 -1.917 5.336 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.132 -2.264 5.544 1.00 0.37 C ATOM 1081 C HIS A 68 -3.086 -1.567 4.637 1.00 0.35 C ATOM 1082 O HIS A 68 -3.033 -0.341 4.565 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.619 -1.881 6.951 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.968 -2.591 8.100 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.769 -2.274 8.705 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.469 -3.591 8.874 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.577 -3.147 9.731 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.614 -3.947 9.896 1.00 1.51 N ATOM 0 H HIS A 68 -0.569 -0.941 5.563 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.134 -3.339 5.364 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.470 -0.809 7.084 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.693 -2.063 7.002 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.430 -4.055 8.707 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.316 -3.181 10.337 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.751 -4.661 10.611 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.959 -2.328 3.952 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.866 -1.698 3.043 1.00 0.38 C ATOM 1098 C LEU A 69 -6.216 -1.775 3.666 1.00 0.41 C ATOM 1099 O LEU A 69 -6.709 -2.831 4.062 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.703 -2.455 1.715 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.736 -2.056 0.646 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.128 -2.549 -0.677 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -7.147 -2.623 0.878 1.00 1.14 C ATOM 0 H LEU A 69 -4.038 -3.343 4.022 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.687 -0.642 2.839 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.701 -2.275 1.325 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.784 -3.525 1.905 1.00 0.48 H new ATOM 0 HG LEU A 69 -5.906 -0.979 0.663 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.801 -2.306 -1.499 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -4.166 -2.063 -0.839 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.985 -3.629 -0.632 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -7.809 -2.291 0.078 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -7.105 -3.712 0.886 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -7.529 -2.268 1.835 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.794 -0.568 3.805 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.140 -0.388 4.255 1.00 0.56 C ATOM 1117 C VAL A 70 -8.913 -0.049 3.027 1.00 0.55 C ATOM 1118 O VAL A 70 -8.428 0.592 2.096 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.190 0.707 5.278 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.524 0.726 6.042 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.053 0.629 6.311 1.00 0.97 C ATOM 0 H VAL A 70 -6.312 0.307 3.599 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.553 -1.272 4.740 1.00 0.56 H new ATOM 0 HB VAL A 70 -8.077 1.623 4.698 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.514 1.535 6.772 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.343 0.881 5.340 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.662 -0.225 6.557 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.149 1.450 7.021 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.110 -0.320 6.844 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.092 0.701 5.801 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.156 -0.560 2.964 1.00 0.73 N ATOM 1132 CA LEU A 71 -11.044 -0.213 1.898 1.00 0.84 C ATOM 1133 C LEU A 71 -11.738 1.074 2.181 1.00 0.85 C ATOM 1134 O LEU A 71 -12.572 1.058 3.086 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.939 -1.400 1.502 1.00 1.26 C ATOM 1136 CG LEU A 71 -12.250 -1.262 0.002 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.008 -1.502 -0.874 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -13.435 -2.176 -0.354 1.00 2.78 C ATOM 0 H LEU A 71 -10.545 -1.210 3.647 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.473 -0.012 0.991 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.435 -2.345 1.704 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.859 -1.399 2.086 1.00 1.26 H new ATOM 0 HG LEU A 71 -12.543 -0.234 -0.212 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.277 -1.394 -1.925 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.237 -0.774 -0.620 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.628 -2.508 -0.699 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -13.660 -2.083 -1.416 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -13.177 -3.211 -0.127 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -14.308 -1.883 0.229 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.475 2.185 1.469 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.154 3.442 1.420 1.00 1.10 C ATOM 1152 C ARG A 72 -13.387 3.275 0.600 1.00 1.35 C ATOM 1153 O ARG A 72 -13.372 3.252 -0.630 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.233 4.574 0.933 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.022 5.883 0.996 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.145 7.076 0.613 1.00 1.99 C ATOM 1157 NE ARG A 72 -11.810 8.373 0.922 1.00 2.54 N ATOM 1158 CZ ARG A 72 -11.295 9.620 0.720 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -10.103 9.777 0.072 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -11.972 10.769 1.011 1.00 3.75 N ATOM 0 H ARG A 72 -10.671 2.196 0.841 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.451 3.750 2.423 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.342 4.636 1.557 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.896 4.380 -0.085 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.878 5.827 0.324 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.415 6.026 2.003 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.197 7.017 1.148 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -10.914 7.030 -0.451 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.745 8.324 1.326 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -9.593 8.960 -0.264 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -9.722 10.712 -0.076 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -12.913 10.721 1.401 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -11.536 11.675 0.839 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.523 3.096 1.296 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.786 3.123 0.628 1.00 1.93 C ATOM 1176 C LEU A 73 -16.388 4.486 0.654 1.00 2.13 C ATOM 1177 O LEU A 73 -17.260 4.909 1.410 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.696 2.092 1.316 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.935 1.653 0.517 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.572 1.055 -0.852 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -18.668 0.726 1.501 1.00 3.14 C ATOM 0 H LEU A 73 -14.569 2.935 2.302 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.660 2.869 -0.424 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.102 1.207 1.545 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.029 2.507 2.267 1.00 2.23 H new ATOM 0 HG LEU A 73 -18.588 2.469 0.206 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.483 0.762 -1.374 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.038 1.798 -1.444 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -16.938 0.180 -0.710 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -19.578 0.348 1.035 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.020 -0.110 1.764 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -18.926 1.283 2.402 1.00 3.14 H new ATOM 1193 N ARG A 74 -15.917 5.309 -0.301 1.00 2.32 N ATOM 1194 CA ARG A 74 -16.417 6.615 -0.599 1.00 2.55 C ATOM 1195 C ARG A 74 -17.704 6.545 -1.347 1.00 2.58 C ATOM 1196 O ARG A 74 -18.777 7.021 -0.980 1.00 3.08 O ATOM 1197 CB ARG A 74 -15.274 7.302 -1.364 1.00 3.29 C ATOM 1198 CG ARG A 74 -15.330 8.812 -1.606 1.00 4.01 C ATOM 1199 CD ARG A 74 -13.988 9.335 -2.123 1.00 4.67 C ATOM 1200 NE ARG A 74 -14.229 10.772 -2.433 1.00 5.36 N ATOM 1201 CZ ARG A 74 -13.161 11.611 -2.568 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -11.869 11.184 -2.680 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -13.525 12.926 -2.584 1.00 6.80 N ATOM 0 H ARG A 74 -15.137 5.044 -0.903 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.675 7.192 0.289 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -14.349 7.091 -0.827 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -15.195 6.818 -2.337 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -16.115 9.039 -2.327 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -15.591 9.323 -0.679 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -13.204 9.219 -1.375 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -13.666 8.788 -3.009 1.00 4.67 H new ATOM 0 HE ARG A 74 -15.180 11.124 -2.543 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -11.659 10.186 -2.665 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -11.114 11.863 -2.778 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -14.508 13.184 -2.500 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -12.814 13.651 -2.680 1.00 6.80 H new ATOM 1217 N GLY A 75 -17.614 5.993 -2.570 1.00 2.73 N ATOM 1218 CA GLY A 75 -18.622 6.014 -3.585 1.00 3.22 C ATOM 1219 C GLY A 75 -17.941 6.196 -4.899 1.00 3.16 C ATOM 1220 O GLY A 75 -16.903 6.855 -4.910 1.00 3.57 O ATOM 0 H GLY A 75 -16.775 5.496 -2.870 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -19.193 5.086 -3.576 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -19.328 6.824 -3.405 1.00 3.22 H new ATOM 1224 N GLY A 76 -18.448 5.565 -5.973 1.00 3.14 N ATOM 1225 CA GLY A 76 -17.931 5.772 -7.291 1.00 3.37 C ATOM 1226 C GLY A 76 -18.263 4.653 -8.268 1.00 3.48 C ATOM 1227 O GLY A 76 -17.319 4.210 -8.976 1.00 3.87 O ATOM 1228 OXT GLY A 76 -19.461 4.266 -8.326 1.00 3.70 O ATOM 0 H GLY A 76 -19.224 4.905 -5.927 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -18.325 6.710 -7.682 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -16.848 5.880 -7.233 1.00 3.37 H new TER 1232 GLY A 76