USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 173:sc= 1.05 (180deg=0.995) USER MOD Single : A 2 GLN : amide:sc= -0.117 K(o=-0.12,f=0.81) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 1.16 (180deg=1.11) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 1.33 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ 152:sc= 1.19 (180deg=0.616) USER MOD Single : A 31 GLN : amide:sc= -0.34 X(o=-0.34,f=-0.4) USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 1.32 (180deg=1.19) USER MOD Single : A 40 GLN : amide:sc= 0.987 K(o=0.99,f=-1.7!) USER MOD Single : A 41 GLN : amide:sc= 0.682 K(o=0.68,f=-4.1!) USER MOD Single : A 48 LYS NZ :NH3+ 176:sc=-0.00532 (180deg=-0.0288) USER MOD Single : A 49 GLN : amide:sc= 0.542 K(o=0.54,f=-4.7!) USER MOD Single : A 55 THR OG1 : rot -68:sc= 1.24 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -15:sc= -0.283 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 63 LYS NZ :NH3+ -166:sc= 1.19 (180deg=0.874) USER MOD Single : A 65 SER OG : rot 60:sc= 1.26 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.312 K(o=0.31,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.718 -7.193 -4.754 1.00 9.67 N ATOM 2 CA MET A 1 11.618 -7.575 -3.282 1.00 10.38 C ATOM 3 C MET A 1 10.192 -7.835 -2.771 1.00 9.62 C ATOM 4 O MET A 1 9.285 -7.294 -3.345 1.00 9.62 O ATOM 5 CB MET A 1 12.334 -6.490 -2.349 1.00 13.77 C ATOM 6 CG MET A 1 11.646 -5.129 -2.277 1.00 16.29 C ATOM 7 SD MET A 1 12.686 -3.788 -1.603 1.00 17.17 S ATOM 8 CE MET A 1 11.311 -2.614 -1.835 1.00 16.11 C ATOM 0 H1 MET A 1 12.697 -6.923 -4.977 1.00 9.67 H new ATOM 0 H2 MET A 1 11.440 -8.004 -5.343 1.00 9.67 H new ATOM 0 H3 MET A 1 11.085 -6.391 -4.948 1.00 9.67 H new ATOM 0 HA MET A 1 12.139 -8.530 -3.219 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.406 -6.895 -1.340 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.353 -6.344 -2.707 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.318 -4.849 -3.278 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.751 -5.221 -1.662 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.619 -1.623 -1.503 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.040 -2.575 -2.890 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.451 -2.941 -1.251 1.00 16.11 H new ATOM 20 N GLN A 2 10.007 -8.635 -1.684 1.00 9.27 N ATOM 21 CA GLN A 2 8.727 -8.983 -1.138 1.00 9.07 C ATOM 22 C GLN A 2 8.359 -7.909 -0.081 1.00 8.72 C ATOM 23 O GLN A 2 9.163 -7.424 0.696 1.00 8.22 O ATOM 24 CB GLN A 2 8.656 -10.443 -0.790 1.00 14.46 C ATOM 25 CG GLN A 2 7.263 -10.891 -0.417 1.00 17.01 C ATOM 26 CD GLN A 2 7.222 -12.364 -0.032 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.368 -12.795 1.120 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.118 -13.201 -1.097 1.00 19.49 N ATOM 0 H GLN A 2 10.785 -9.051 -1.172 1.00 9.27 H new ATOM 0 HA GLN A 2 7.908 -8.934 -1.855 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.006 -11.031 -1.638 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.332 -10.647 0.040 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.899 -10.288 0.415 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.589 -10.716 -1.256 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.998 -12.820 -2.035 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.160 -14.211 -0.958 1.00 19.49 H new ATOM 37 N ILE A 3 7.062 -7.585 -0.041 1.00 5.87 N ATOM 38 CA ILE A 3 6.378 -6.887 1.071 1.00 5.07 C ATOM 39 C ILE A 3 5.055 -7.552 1.366 1.00 4.01 C ATOM 40 O ILE A 3 4.579 -8.368 0.641 1.00 4.61 O ATOM 41 CB ILE A 3 6.137 -5.428 0.810 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.415 -5.277 -0.512 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.414 -4.607 0.794 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.741 -3.916 -0.697 1.00 10.83 C ATOM 0 H ILE A 3 6.429 -7.807 -0.809 1.00 5.87 H new ATOM 0 HA ILE A 3 7.051 -6.957 1.925 1.00 5.07 H new ATOM 0 HB ILE A 3 5.530 -5.045 1.631 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.126 -5.433 -1.323 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.661 -6.060 -0.595 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.172 -3.562 0.601 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.913 -4.691 1.759 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.075 -4.977 0.010 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.245 -3.884 -1.667 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.005 -3.764 0.092 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.493 -3.128 -0.648 1.00 10.83 H new ATOM 56 N PHE A 4 4.420 -7.227 2.518 1.00 4.55 N ATOM 57 CA PHE A 4 3.120 -7.839 2.903 1.00 4.68 C ATOM 58 C PHE A 4 2.195 -6.680 3.102 1.00 5.30 C ATOM 59 O PHE A 4 2.618 -5.667 3.564 1.00 5.58 O ATOM 60 CB PHE A 4 3.352 -8.704 4.192 1.00 4.83 C ATOM 61 CG PHE A 4 4.419 -9.735 4.032 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.121 -10.929 3.341 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.669 -9.487 4.540 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.146 -11.902 3.207 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.624 -10.490 4.479 1.00 10.61 C ATOM 66 CZ PHE A 4 6.396 -11.716 3.800 1.00 8.90 C ATOM 0 H PHE A 4 4.780 -6.552 3.192 1.00 4.55 H new ATOM 0 HA PHE A 4 2.691 -8.515 2.163 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.615 -8.045 5.020 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.418 -9.197 4.462 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.139 -11.098 2.925 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.905 -8.529 4.979 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.956 -12.800 2.638 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.575 -10.333 4.965 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.161 -12.476 3.744 1.00 8.90 H new ATOM 76 N VAL A 5 0.862 -6.825 2.873 1.00 4.44 N ATOM 77 CA VAL A 5 -0.090 -5.797 3.211 1.00 3.87 C ATOM 78 C VAL A 5 -1.182 -6.377 4.050 1.00 4.93 C ATOM 79 O VAL A 5 -1.867 -7.341 3.678 1.00 6.84 O ATOM 80 CB VAL A 5 -0.710 -5.247 1.924 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.997 -4.438 2.159 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.310 -4.263 1.292 1.00 9.13 C ATOM 0 H VAL A 5 0.447 -7.657 2.453 1.00 4.44 H new ATOM 0 HA VAL A 5 0.418 -5.004 3.760 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.952 -6.105 1.296 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.381 -4.079 1.204 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.744 -5.073 2.635 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.779 -3.587 2.805 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.103 -3.853 0.371 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.514 -3.452 1.991 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.237 -4.792 1.070 1.00 9.13 H new ATOM 92 N LYS A 6 -1.355 -5.806 5.214 1.00 6.04 N ATOM 93 CA LYS A 6 -2.099 -6.381 6.377 1.00 6.12 C ATOM 94 C LYS A 6 -3.245 -5.507 6.625 1.00 6.57 C ATOM 95 O LYS A 6 -3.091 -4.295 6.659 1.00 5.76 O ATOM 96 CB LYS A 6 -1.154 -6.456 7.577 1.00 7.45 C ATOM 97 CG LYS A 6 -1.678 -6.962 8.926 1.00 11.12 C ATOM 98 CD LYS A 6 -0.513 -7.067 9.968 1.00 14.54 C ATOM 99 CE LYS A 6 -0.879 -7.197 11.403 1.00 18.84 C ATOM 100 NZ LYS A 6 0.411 -7.350 12.067 1.00 20.55 N ATOM 0 H LYS A 6 -0.974 -4.882 5.418 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.459 -7.392 6.186 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.317 -7.094 7.293 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.752 -5.456 7.738 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.447 -6.286 9.300 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.146 -7.938 8.797 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.101 -7.927 9.699 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.114 -6.182 9.861 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.415 -6.318 11.763 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.525 -8.057 11.577 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.264 -7.450 13.092 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.891 -8.197 11.702 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.998 -6.512 11.882 1.00 20.55 H new ATOM 114 N THR A 7 -4.445 -6.104 6.748 1.00 7.41 N ATOM 115 CA THR A 7 -5.639 -5.339 7.093 1.00 7.48 C ATOM 116 C THR A 7 -5.886 -5.623 8.574 1.00 8.75 C ATOM 117 O THR A 7 -5.477 -6.639 9.159 1.00 8.58 O ATOM 118 CB THR A 7 -6.875 -5.658 6.232 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.288 -6.998 6.328 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.449 -5.313 4.769 1.00 9.17 C ATOM 0 H THR A 7 -4.604 -7.102 6.614 1.00 7.41 H new ATOM 0 HA THR A 7 -5.470 -4.281 6.893 1.00 7.48 H new ATOM 0 HB THR A 7 -7.735 -5.080 6.572 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.076 -7.139 5.762 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.279 -5.514 4.091 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.178 -4.259 4.708 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.593 -5.925 4.485 1.00 9.17 H new ATOM 128 N LEU A 8 -6.506 -4.674 9.286 1.00 9.84 N ATOM 129 CA LEU A 8 -6.920 -4.678 10.665 1.00 14.15 C ATOM 130 C LEU A 8 -7.791 -5.852 11.035 1.00 17.37 C ATOM 131 O LEU A 8 -7.756 -6.380 12.141 1.00 17.01 O ATOM 132 CB LEU A 8 -7.635 -3.347 11.057 1.00 16.63 C ATOM 133 CG LEU A 8 -8.224 -3.118 12.442 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.067 -3.136 13.411 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.982 -1.756 12.496 1.00 18.59 C ATOM 0 H LEU A 8 -6.751 -3.789 8.843 1.00 9.84 H new ATOM 0 HA LEU A 8 -5.996 -4.773 11.235 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -6.918 -2.544 10.885 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.448 -3.207 10.344 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.950 -3.891 12.695 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.438 -2.975 14.423 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -6.563 -4.101 13.358 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -6.364 -2.345 13.152 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.396 -1.609 13.494 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.290 -0.945 12.268 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.790 -1.760 11.765 1.00 18.59 H new ATOM 147 N THR A 9 -8.612 -6.347 10.072 1.00 18.33 N ATOM 148 CA THR A 9 -9.394 -7.518 10.287 1.00 19.24 C ATOM 149 C THR A 9 -8.764 -8.833 9.883 1.00 19.48 C ATOM 150 O THR A 9 -9.418 -9.863 9.818 1.00 23.14 O ATOM 151 CB THR A 9 -10.800 -7.324 9.675 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.733 -6.923 8.291 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.527 -6.232 10.488 1.00 19.70 C ATOM 0 H THR A 9 -8.726 -5.928 9.149 1.00 18.33 H new ATOM 0 HA THR A 9 -9.468 -7.622 11.369 1.00 19.24 H new ATOM 0 HB THR A 9 -11.335 -8.273 9.716 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.641 -6.812 7.938 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.524 -6.075 10.076 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.610 -6.547 11.528 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.962 -5.302 10.435 1.00 19.70 H new ATOM 161 N GLY A 10 -7.429 -8.854 9.693 1.00 19.43 N ATOM 162 CA GLY A 10 -6.537 -9.977 9.693 1.00 18.74 C ATOM 163 C GLY A 10 -6.400 -10.680 8.389 1.00 17.62 C ATOM 164 O GLY A 10 -6.037 -11.878 8.396 1.00 19.74 O ATOM 0 H GLY A 10 -6.922 -7.986 9.521 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.551 -9.637 10.009 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.881 -10.693 10.439 1.00 18.74 H new ATOM 168 N LYS A 11 -6.527 -9.952 7.193 1.00 13.56 N ATOM 169 CA LYS A 11 -6.134 -10.560 5.931 1.00 11.91 C ATOM 170 C LYS A 11 -4.827 -9.961 5.569 1.00 10.18 C ATOM 171 O LYS A 11 -4.684 -8.734 5.422 1.00 9.10 O ATOM 172 CB LYS A 11 -7.155 -10.217 4.801 1.00 13.43 C ATOM 173 CG LYS A 11 -6.845 -10.993 3.506 1.00 16.69 C ATOM 174 CD LYS A 11 -7.924 -10.826 2.418 1.00 17.92 C ATOM 175 CE LYS A 11 -7.729 -11.577 1.136 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.795 -11.203 0.162 1.00 21.93 N ATOM 0 H LYS A 11 -6.883 -8.999 7.125 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.090 -11.644 6.036 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.164 -10.455 5.136 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.130 -9.146 4.600 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.886 -10.657 3.111 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.739 -12.052 3.742 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.881 -11.127 2.843 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.001 -9.765 2.179 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.748 -11.352 0.718 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.757 -12.650 1.325 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.625 -11.688 -0.742 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.723 -11.485 0.538 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.781 -10.174 0.010 1.00 21.93 H new ATOM 190 N THR A 12 -3.779 -10.774 5.467 1.00 9.63 N ATOM 191 CA THR A 12 -2.428 -10.360 4.965 1.00 9.85 C ATOM 192 C THR A 12 -2.309 -10.898 3.519 1.00 11.66 C ATOM 193 O THR A 12 -2.643 -12.039 3.280 1.00 12.33 O ATOM 194 CB THR A 12 -1.252 -10.927 5.711 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.267 -10.424 7.025 1.00 10.91 O ATOM 196 CG2 THR A 12 0.077 -10.395 5.181 1.00 9.63 C ATOM 0 H THR A 12 -3.823 -11.759 5.729 1.00 9.63 H new ATOM 0 HA THR A 12 -2.383 -9.277 5.077 1.00 9.85 H new ATOM 0 HB THR A 12 -1.330 -12.010 5.620 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.506 -10.788 7.523 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.897 -10.832 5.750 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.182 -10.662 4.129 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.102 -9.310 5.284 1.00 9.63 H new ATOM 204 N ILE A 13 -1.859 -10.030 2.595 1.00 10.42 N ATOM 205 CA ILE A 13 -1.690 -10.410 1.178 1.00 11.84 C ATOM 206 C ILE A 13 -0.251 -9.981 0.781 1.00 10.55 C ATOM 207 O ILE A 13 0.364 -9.031 1.294 1.00 11.92 O ATOM 208 CB ILE A 13 -2.701 -9.758 0.265 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.557 -8.230 0.338 1.00 14.87 C ATOM 210 CG2 ILE A 13 -4.156 -10.138 0.553 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.629 -7.451 -0.414 1.00 16.46 C ATOM 0 H ILE A 13 -1.606 -9.064 2.802 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.848 -11.483 1.068 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.478 -10.132 -0.734 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.575 -7.927 1.385 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.580 -7.952 -0.058 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.812 -9.624 -0.150 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.279 -11.215 0.443 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.414 -9.845 1.571 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.445 -6.382 -0.306 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.600 -7.719 -1.470 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.610 -7.694 -0.005 1.00 16.46 H new ATOM 223 N THR A 14 0.381 -10.751 -0.073 1.00 9.39 N ATOM 224 CA THR A 14 1.784 -10.698 -0.475 1.00 9.63 C ATOM 225 C THR A 14 1.805 -9.791 -1.674 1.00 11.20 C ATOM 226 O THR A 14 0.973 -9.949 -2.588 1.00 11.63 O ATOM 227 CB THR A 14 2.429 -11.988 -0.989 1.00 10.38 C ATOM 228 OG1 THR A 14 2.568 -12.889 0.072 1.00 16.30 O ATOM 229 CG2 THR A 14 3.856 -11.882 -1.509 1.00 11.66 C ATOM 0 H THR A 14 -0.112 -11.503 -0.554 1.00 9.39 H new ATOM 0 HA THR A 14 2.333 -10.410 0.421 1.00 9.63 H new ATOM 0 HB THR A 14 1.764 -12.278 -1.802 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.979 -13.717 -0.254 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.196 -12.863 -1.842 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.888 -11.183 -2.345 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.508 -11.524 -0.712 1.00 11.66 H new ATOM 237 N LEU A 15 2.800 -8.926 -1.710 1.00 8.29 N ATOM 238 CA LEU A 15 3.211 -8.205 -2.949 1.00 9.03 C ATOM 239 C LEU A 15 4.653 -8.379 -3.227 1.00 8.59 C ATOM 240 O LEU A 15 5.487 -8.551 -2.341 1.00 7.79 O ATOM 241 CB LEU A 15 2.847 -6.706 -2.964 1.00 11.08 C ATOM 242 CG LEU A 15 1.354 -6.455 -2.601 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.097 -4.993 -2.176 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.336 -6.812 -3.686 1.00 15.27 C ATOM 0 H LEU A 15 3.361 -8.687 -0.892 1.00 8.29 H new ATOM 0 HA LEU A 15 2.629 -8.670 -3.744 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.484 -6.173 -2.259 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.052 -6.295 -3.952 1.00 11.08 H new ATOM 0 HG LEU A 15 1.196 -7.143 -1.770 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.042 -4.865 -1.932 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.703 -4.756 -1.301 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.364 -4.324 -2.994 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.670 -6.597 -3.326 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.535 -6.221 -4.580 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.417 -7.872 -3.926 1.00 15.27 H new ATOM 256 N GLU A 16 5.022 -8.338 -4.517 1.00 11.04 N ATOM 257 CA GLU A 16 6.355 -8.188 -4.962 1.00 11.50 C ATOM 258 C GLU A 16 6.486 -6.861 -5.788 1.00 10.13 C ATOM 259 O GLU A 16 5.785 -6.581 -6.724 1.00 9.83 O ATOM 260 CB GLU A 16 6.860 -9.414 -5.705 1.00 17.22 C ATOM 261 CG GLU A 16 8.263 -9.247 -6.342 1.00 23.33 C ATOM 262 CD GLU A 16 8.614 -10.450 -7.150 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.058 -10.723 -8.212 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.538 -11.202 -6.679 1.00 28.90 O ATOM 0 H GLU A 16 4.351 -8.414 -5.282 1.00 11.04 H new ATOM 0 HA GLU A 16 7.009 -8.105 -4.094 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.887 -10.257 -5.014 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.147 -9.667 -6.489 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.279 -8.359 -6.974 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.008 -9.096 -5.561 1.00 23.33 H new ATOM 271 N VAL A 17 7.408 -6.095 -5.272 1.00 8.99 N ATOM 272 CA VAL A 17 7.623 -4.661 -5.606 1.00 8.85 C ATOM 273 C VAL A 17 9.057 -4.290 -5.739 1.00 8.04 C ATOM 274 O VAL A 17 9.951 -5.017 -5.390 1.00 8.99 O ATOM 275 CB VAL A 17 7.046 -3.744 -4.552 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.511 -3.876 -4.470 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.737 -4.194 -3.265 1.00 10.54 C ATOM 0 H VAL A 17 8.071 -6.440 -4.577 1.00 8.99 H new ATOM 0 HA VAL A 17 7.119 -4.537 -6.564 1.00 8.85 H new ATOM 0 HB VAL A 17 7.218 -2.689 -4.764 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.128 -3.203 -3.703 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.071 -3.615 -5.433 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.247 -4.903 -4.217 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.385 -3.586 -2.431 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.504 -5.242 -3.074 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.815 -4.076 -3.370 1.00 10.54 H new ATOM 287 N GLU A 18 9.329 -3.110 -6.318 1.00 7.29 N ATOM 288 CA GLU A 18 10.698 -2.661 -6.396 1.00 7.08 C ATOM 289 C GLU A 18 10.731 -1.265 -5.817 1.00 6.45 C ATOM 290 O GLU A 18 9.681 -0.647 -5.649 1.00 5.28 O ATOM 291 CB GLU A 18 11.184 -2.681 -7.882 1.00 10.28 C ATOM 292 CG GLU A 18 11.127 -4.018 -8.575 1.00 12.65 C ATOM 293 CD GLU A 18 11.673 -3.955 -10.008 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.933 -3.996 -10.178 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.841 -3.966 -10.960 1.00 14.33 O ATOM 0 H GLU A 18 8.636 -2.480 -6.721 1.00 7.29 H new ATOM 0 HA GLU A 18 11.369 -3.314 -5.837 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.581 -1.973 -8.451 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.212 -2.321 -7.913 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.700 -4.747 -8.002 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.096 -4.370 -8.597 1.00 12.65 H new ATOM 302 N PRO A 19 11.930 -0.660 -5.447 1.00 7.24 N ATOM 303 CA PRO A 19 11.962 0.521 -4.583 1.00 7.07 C ATOM 304 C PRO A 19 11.520 1.775 -5.308 1.00 6.65 C ATOM 305 O PRO A 19 11.138 2.714 -4.645 1.00 6.37 O ATOM 306 CB PRO A 19 13.432 0.603 -4.133 1.00 7.61 C ATOM 307 CG PRO A 19 13.871 -0.860 -4.140 1.00 8.16 C ATOM 308 CD PRO A 19 13.196 -1.436 -5.315 1.00 7.49 C ATOM 0 HA PRO A 19 11.270 0.441 -3.745 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.030 1.208 -4.814 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.528 1.049 -3.143 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.954 -0.950 -4.220 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.575 -1.369 -3.222 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.812 -1.343 -6.210 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.996 -2.498 -5.175 1.00 7.49 H new ATOM 316 N SER A 20 11.609 1.791 -6.638 1.00 6.80 N ATOM 317 CA SER A 20 11.298 2.854 -7.523 1.00 6.28 C ATOM 318 C SER A 20 9.863 2.853 -7.994 1.00 8.45 C ATOM 319 O SER A 20 9.363 3.773 -8.633 1.00 7.26 O ATOM 320 CB SER A 20 12.278 2.851 -8.781 1.00 8.57 C ATOM 321 OG SER A 20 13.653 2.831 -8.418 1.00 11.13 O ATOM 0 H SER A 20 11.934 0.969 -7.146 1.00 6.80 H new ATOM 0 HA SER A 20 11.439 3.767 -6.945 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.060 1.982 -9.402 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.082 3.734 -9.389 1.00 8.57 H new ATOM 0 HG SER A 20 14.205 2.828 -9.228 1.00 11.13 H new ATOM 327 N ASP A 21 9.081 1.828 -7.633 1.00 7.50 N ATOM 328 CA ASP A 21 7.636 1.867 -7.770 1.00 7.70 C ATOM 329 C ASP A 21 6.963 2.771 -6.757 1.00 7.08 C ATOM 330 O ASP A 21 7.311 2.921 -5.593 1.00 8.11 O ATOM 331 CB ASP A 21 7.095 0.391 -7.630 1.00 11.00 C ATOM 332 CG ASP A 21 7.498 -0.576 -8.685 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.020 -0.187 -9.723 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.283 -1.814 -8.547 1.00 14.36 O ATOM 0 H ASP A 21 9.438 0.957 -7.241 1.00 7.50 H new ATOM 0 HA ASP A 21 7.397 2.286 -8.747 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.423 -0.001 -6.667 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.006 0.430 -7.604 1.00 11.00 H new ATOM 339 N THR A 22 5.868 3.448 -7.269 1.00 5.37 N ATOM 340 CA THR A 22 5.118 4.453 -6.467 1.00 6.01 C ATOM 341 C THR A 22 4.011 3.787 -5.754 1.00 8.01 C ATOM 342 O THR A 22 3.489 2.713 -6.121 1.00 8.11 O ATOM 343 CB THR A 22 4.529 5.687 -7.206 1.00 8.92 C ATOM 344 OG1 THR A 22 3.777 5.416 -8.369 1.00 10.22 O ATOM 345 CG2 THR A 22 5.663 6.552 -7.723 1.00 9.65 C ATOM 0 H THR A 22 5.505 3.309 -8.212 1.00 5.37 H new ATOM 0 HA THR A 22 5.888 4.863 -5.813 1.00 6.01 H new ATOM 0 HB THR A 22 3.882 6.140 -6.455 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.453 6.258 -8.753 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.252 7.418 -8.242 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.276 6.887 -6.886 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.277 5.973 -8.413 1.00 9.65 H new ATOM 353 N ILE A 23 3.454 4.481 -4.730 1.00 8.32 N ATOM 354 CA ILE A 23 2.387 4.033 -3.882 1.00 9.92 C ATOM 355 C ILE A 23 1.128 3.777 -4.703 1.00 10.01 C ATOM 356 O ILE A 23 0.331 2.870 -4.453 1.00 8.71 O ATOM 357 CB ILE A 23 2.199 5.002 -2.715 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.465 5.027 -1.802 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.074 4.831 -1.796 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.868 3.598 -1.408 1.00 12.30 C ATOM 0 H ILE A 23 3.775 5.417 -4.483 1.00 8.32 H new ATOM 0 HA ILE A 23 2.640 3.074 -3.431 1.00 9.92 H new ATOM 0 HB ILE A 23 1.994 5.915 -3.274 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.289 5.513 -2.325 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.264 5.615 -0.907 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.105 5.610 -1.034 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.138 4.902 -2.350 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.140 3.854 -1.318 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.752 3.632 -0.772 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.049 3.125 -0.866 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.089 3.022 -2.306 1.00 12.30 H new ATOM 372 N GLU A 24 1.001 4.492 -5.833 1.00 9.54 N ATOM 373 CA GLU A 24 0.027 4.396 -6.843 1.00 11.81 C ATOM 374 C GLU A 24 0.012 2.999 -7.466 1.00 11.14 C ATOM 375 O GLU A 24 -0.936 2.323 -7.778 1.00 10.62 O ATOM 376 CB GLU A 24 0.315 5.449 -7.942 1.00 19.24 C ATOM 377 CG GLU A 24 -0.640 5.423 -9.235 1.00 27.76 C ATOM 378 CD GLU A 24 -0.332 6.625 -10.128 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.639 7.769 -9.749 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.176 6.465 -11.254 1.00 36.51 O ATOM 0 H GLU A 24 1.675 5.226 -6.050 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.949 4.582 -6.395 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.249 6.439 -7.490 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.344 5.319 -8.277 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.491 4.497 -9.791 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.685 5.445 -8.927 1.00 27.76 H new ATOM 387 N ASN A 25 1.241 2.486 -7.748 1.00 9.43 N ATOM 388 CA ASN A 25 1.580 1.172 -8.223 1.00 10.96 C ATOM 389 C ASN A 25 1.169 0.096 -7.287 1.00 9.68 C ATOM 390 O ASN A 25 0.589 -0.939 -7.737 1.00 9.33 O ATOM 391 CB ASN A 25 3.101 1.037 -8.722 1.00 16.78 C ATOM 392 CG ASN A 25 3.303 -0.037 -9.757 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.441 -1.226 -9.456 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.152 0.339 -11.095 1.00 24.70 N ATOM 0 H ASN A 25 2.077 3.058 -7.628 1.00 9.43 H new ATOM 0 HA ASN A 25 0.980 1.027 -9.122 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.425 1.993 -9.134 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.739 0.827 -7.863 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.156 -0.371 -11.828 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.038 1.323 -11.339 1.00 24.70 H new ATOM 401 N VAL A 26 1.425 0.297 -5.947 1.00 6.52 N ATOM 402 CA VAL A 26 1.165 -0.728 -4.905 1.00 5.53 C ATOM 403 C VAL A 26 -0.298 -0.952 -4.764 1.00 4.42 C ATOM 404 O VAL A 26 -0.759 -2.032 -4.681 1.00 3.40 O ATOM 405 CB VAL A 26 1.784 -0.205 -3.580 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.777 -1.398 -2.594 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.264 0.247 -3.845 1.00 8.12 C ATOM 0 H VAL A 26 1.812 1.166 -5.578 1.00 6.52 H new ATOM 0 HA VAL A 26 1.613 -1.685 -5.174 1.00 5.53 H new ATOM 0 HB VAL A 26 1.226 0.643 -3.182 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.204 -1.085 -1.641 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.752 -1.736 -2.439 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.370 -2.214 -3.006 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.704 0.615 -2.918 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.844 -0.601 -4.210 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.274 1.041 -4.592 1.00 8.12 H new ATOM 417 N LYS A 27 -1.097 0.129 -4.807 1.00 2.64 N ATOM 418 CA LYS A 27 -2.556 0.165 -4.811 1.00 4.14 C ATOM 419 C LYS A 27 -3.116 -0.476 -6.029 1.00 5.58 C ATOM 420 O LYS A 27 -4.125 -1.224 -5.963 1.00 4.11 O ATOM 421 CB LYS A 27 -3.152 1.562 -4.614 1.00 3.97 C ATOM 422 CG LYS A 27 -2.780 2.200 -3.319 1.00 7.45 C ATOM 423 CD LYS A 27 -3.361 3.603 -3.087 1.00 9.02 C ATOM 424 CE LYS A 27 -2.807 4.178 -1.795 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.179 5.597 -1.669 1.00 15.47 N ATOM 0 H LYS A 27 -0.701 1.068 -4.842 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.853 -0.414 -3.937 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.825 2.204 -5.432 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.238 1.495 -4.676 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.106 1.551 -2.506 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.693 2.261 -3.262 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.109 4.254 -3.924 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.449 3.553 -3.038 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.192 3.617 -0.944 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.722 4.076 -1.779 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.438 6.105 -1.145 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.281 6.015 -2.616 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.081 5.675 -1.157 1.00 15.47 H new ATOM 439 N ALA A 28 -2.503 -0.251 -7.184 1.00 6.61 N ATOM 440 CA ALA A 28 -2.925 -0.822 -8.457 1.00 7.74 C ATOM 441 C ALA A 28 -2.727 -2.342 -8.452 1.00 9.17 C ATOM 442 O ALA A 28 -3.552 -3.096 -9.025 1.00 11.45 O ATOM 443 CB ALA A 28 -2.349 -0.155 -9.635 1.00 7.68 C ATOM 0 H ALA A 28 -1.680 0.347 -7.264 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.993 -0.629 -8.557 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.712 -0.639 -10.541 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.645 0.894 -9.640 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.262 -0.225 -9.597 1.00 7.68 H new ATOM 449 N LYS A 29 -1.570 -2.693 -7.856 1.00 8.96 N ATOM 450 CA LYS A 29 -1.161 -4.098 -7.635 1.00 7.90 C ATOM 451 C LYS A 29 -2.043 -4.855 -6.700 1.00 6.92 C ATOM 452 O LYS A 29 -2.406 -5.970 -7.008 1.00 6.87 O ATOM 453 CB LYS A 29 0.388 -4.180 -7.279 1.00 10.28 C ATOM 454 CG LYS A 29 0.979 -5.595 -7.427 1.00 14.94 C ATOM 455 CD LYS A 29 2.507 -5.573 -7.491 1.00 19.69 C ATOM 456 CE LYS A 29 3.040 -5.569 -8.886 1.00 22.63 C ATOM 457 NZ LYS A 29 4.499 -5.425 -8.966 1.00 24.98 N ATOM 0 H LYS A 29 -0.892 -2.012 -7.514 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.303 -4.624 -8.579 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.938 -3.496 -7.925 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.536 -3.839 -6.254 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.660 -6.211 -6.586 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.585 -6.060 -8.331 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.873 -4.690 -6.967 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.898 -6.442 -6.962 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.749 -6.497 -9.378 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.574 -4.754 -9.440 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.846 -5.884 -9.832 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.748 -4.415 -8.985 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.938 -5.874 -8.137 1.00 24.98 H new ATOM 471 N ILE A 30 -2.464 -4.183 -5.636 1.00 4.57 N ATOM 472 CA ILE A 30 -3.528 -4.646 -4.751 1.00 5.58 C ATOM 473 C ILE A 30 -4.841 -4.755 -5.566 1.00 7.26 C ATOM 474 O ILE A 30 -5.518 -5.756 -5.422 1.00 9.46 O ATOM 475 CB ILE A 30 -3.678 -3.708 -3.539 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.475 -3.958 -2.683 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.052 -3.995 -2.720 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.291 -2.792 -1.702 1.00 2.00 C ATOM 0 H ILE A 30 -2.069 -3.285 -5.358 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.280 -5.630 -4.354 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.738 -2.666 -3.854 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.594 -4.893 -2.135 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.588 -4.065 -3.307 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.120 -3.313 -1.873 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.907 -3.842 -3.379 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.052 -5.023 -2.358 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.415 -2.975 -1.079 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.153 -1.866 -2.260 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.174 -2.706 -1.069 1.00 2.00 H new ATOM 490 N GLN A 31 -5.318 -3.763 -6.361 1.00 7.06 N ATOM 491 CA GLN A 31 -6.561 -3.928 -7.207 1.00 8.67 C ATOM 492 C GLN A 31 -6.497 -5.201 -8.152 1.00 10.90 C ATOM 493 O GLN A 31 -7.486 -5.862 -8.248 1.00 9.63 O ATOM 494 CB GLN A 31 -6.768 -2.632 -8.112 1.00 9.12 C ATOM 495 CG GLN A 31 -8.064 -2.694 -9.010 1.00 10.76 C ATOM 496 CD GLN A 31 -8.244 -1.413 -9.787 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.292 -0.850 -10.388 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.485 -0.923 -9.768 1.00 14.76 N ATOM 0 H GLN A 31 -4.878 -2.847 -6.444 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.395 -4.064 -6.519 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.823 -1.754 -7.469 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.896 -2.503 -8.754 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.993 -3.535 -9.700 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.938 -2.869 -8.382 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.221 -1.419 -9.266 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.697 -0.053 -10.256 1.00 14.76 H new ATOM 507 N ASP A 32 -5.370 -5.641 -8.711 1.00 10.93 N ATOM 508 CA ASP A 32 -5.324 -6.843 -9.555 1.00 14.01 C ATOM 509 C ASP A 32 -5.651 -8.048 -8.766 1.00 14.04 C ATOM 510 O ASP A 32 -6.480 -8.907 -9.126 1.00 13.39 O ATOM 511 CB ASP A 32 -3.886 -6.999 -10.157 1.00 18.01 C ATOM 512 CG ASP A 32 -3.495 -5.909 -11.040 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.242 -5.543 -11.985 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.414 -5.285 -10.848 1.00 26.29 O ATOM 0 H ASP A 32 -4.467 -5.181 -8.595 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.058 -6.736 -10.354 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.167 -7.068 -9.341 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.834 -7.937 -10.709 1.00 18.01 H new ATOM 519 N LYS A 33 -4.965 -8.157 -7.612 1.00 14.22 N ATOM 520 CA LYS A 33 -5.274 -9.225 -6.639 1.00 14.00 C ATOM 521 C LYS A 33 -6.657 -9.230 -6.072 1.00 12.37 C ATOM 522 O LYS A 33 -7.378 -10.202 -6.117 1.00 12.17 O ATOM 523 CB LYS A 33 -4.240 -9.210 -5.420 1.00 18.62 C ATOM 524 CG LYS A 33 -2.794 -9.296 -5.899 1.00 24.00 C ATOM 525 CD LYS A 33 -1.899 -10.135 -4.992 1.00 27.61 C ATOM 526 CE LYS A 33 -0.640 -10.515 -5.750 1.00 27.64 C ATOM 527 NZ LYS A 33 0.229 -11.266 -4.894 1.00 30.06 N ATOM 0 H LYS A 33 -4.208 -7.533 -7.333 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.188 -10.131 -7.239 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.376 -8.298 -4.840 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.452 -10.046 -4.754 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.777 -9.719 -6.904 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.383 -8.289 -5.970 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.642 -9.574 -4.094 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.427 -11.031 -4.667 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.897 -11.104 -6.630 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.132 -9.618 -6.104 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.051 -11.597 -5.438 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.552 -10.662 -4.112 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.285 -12.085 -4.510 1.00 30.06 H new ATOM 541 N GLU A 34 -7.072 -8.083 -5.447 1.00 10.11 N ATOM 542 CA GLU A 34 -8.220 -7.968 -4.577 1.00 10.07 C ATOM 543 C GLU A 34 -9.403 -7.182 -5.066 1.00 9.32 C ATOM 544 O GLU A 34 -10.492 -7.097 -4.458 1.00 11.61 O ATOM 545 CB GLU A 34 -7.863 -7.088 -3.350 1.00 14.77 C ATOM 546 CG GLU A 34 -6.843 -7.753 -2.398 1.00 18.75 C ATOM 547 CD GLU A 34 -7.384 -9.016 -1.701 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.085 -8.767 -0.688 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.195 -10.164 -2.067 1.00 25.19 O ATOM 0 H GLU A 34 -6.577 -7.198 -5.560 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.467 -9.020 -4.435 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.459 -6.138 -3.698 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.774 -6.863 -2.796 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.948 -8.015 -2.963 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.541 -7.030 -1.640 1.00 18.75 H new ATOM 556 N GLY A 35 -9.250 -6.442 -6.203 1.00 7.22 N ATOM 557 CA GLY A 35 -10.316 -5.658 -6.852 1.00 6.29 C ATOM 558 C GLY A 35 -10.689 -4.403 -6.146 1.00 6.93 C ATOM 559 O GLY A 35 -11.649 -3.750 -6.559 1.00 7.41 O ATOM 0 H GLY A 35 -8.359 -6.380 -6.695 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.998 -5.408 -7.864 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.204 -6.284 -6.943 1.00 6.29 H new ATOM 563 N ILE A 36 -10.012 -3.974 -5.057 1.00 5.86 N ATOM 564 CA ILE A 36 -10.334 -2.730 -4.381 1.00 6.07 C ATOM 565 C ILE A 36 -10.066 -1.537 -5.219 1.00 6.36 C ATOM 566 O ILE A 36 -8.876 -1.489 -5.622 1.00 6.18 O ATOM 567 CB ILE A 36 -9.640 -2.491 -3.056 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.696 -3.734 -2.157 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.235 -1.282 -2.289 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.729 -3.667 -0.948 1.00 9.49 C ATOM 0 H ILE A 36 -9.236 -4.486 -4.637 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.399 -2.861 -4.188 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.601 -2.269 -3.299 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.715 -3.862 -1.791 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.459 -4.615 -2.753 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.704 -1.152 -1.346 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.129 -0.380 -2.892 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.291 -1.462 -2.089 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.822 -4.578 -0.357 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.704 -3.570 -1.307 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.980 -2.806 -0.329 1.00 9.49 H new ATOM 582 N PRO A 37 -10.915 -0.502 -5.543 1.00 8.65 N ATOM 583 CA PRO A 37 -10.540 0.728 -6.325 1.00 9.18 C ATOM 584 C PRO A 37 -9.318 1.433 -5.770 1.00 9.85 C ATOM 585 O PRO A 37 -9.387 1.726 -4.558 1.00 8.51 O ATOM 586 CB PRO A 37 -11.735 1.589 -6.200 1.00 11.42 C ATOM 587 CG PRO A 37 -12.922 0.533 -6.174 1.00 9.27 C ATOM 588 CD PRO A 37 -12.340 -0.538 -5.238 1.00 8.33 C ATOM 0 HA PRO A 37 -10.273 0.484 -7.353 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.708 2.191 -5.292 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.826 2.280 -7.038 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.847 0.961 -5.787 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.144 0.138 -7.165 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.534 -0.307 -4.191 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.770 -1.521 -5.433 1.00 8.33 H new ATOM 596 N PRO A 38 -8.205 1.826 -6.362 1.00 8.71 N ATOM 597 CA PRO A 38 -7.175 2.676 -5.864 1.00 9.08 C ATOM 598 C PRO A 38 -7.535 3.895 -5.151 1.00 9.28 C ATOM 599 O PRO A 38 -6.785 4.259 -4.254 1.00 6.50 O ATOM 600 CB PRO A 38 -6.244 2.911 -7.044 1.00 10.31 C ATOM 601 CG PRO A 38 -6.290 1.586 -7.824 1.00 10.81 C ATOM 602 CD PRO A 38 -7.762 1.279 -7.639 1.00 12.00 C ATOM 0 HA PRO A 38 -6.705 2.157 -5.028 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.580 3.747 -7.657 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.232 3.145 -6.714 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.008 1.699 -8.871 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.640 0.821 -7.400 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.342 1.711 -8.455 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.928 0.202 -7.665 1.00 12.00 H new ATOM 610 N ASP A 39 -8.698 4.501 -5.425 1.00 11.20 N ATOM 611 CA ASP A 39 -9.269 5.601 -4.702 1.00 14.96 C ATOM 612 C ASP A 39 -9.843 5.273 -3.322 1.00 13.99 C ATOM 613 O ASP A 39 -9.956 6.162 -2.487 1.00 13.75 O ATOM 614 CB ASP A 39 -10.444 6.356 -5.423 1.00 24.16 C ATOM 615 CG ASP A 39 -9.902 6.991 -6.675 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.006 7.875 -6.659 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.337 6.570 -7.767 1.00 34.22 O ATOM 0 H ASP A 39 -9.284 4.205 -6.206 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.374 6.219 -4.627 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.248 5.662 -5.667 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.867 7.115 -4.765 1.00 24.16 H new ATOM 622 N GLN A 40 -10.039 3.953 -3.049 1.00 11.60 N ATOM 623 CA GLN A 40 -10.536 3.526 -1.757 1.00 10.76 C ATOM 624 C GLN A 40 -9.477 2.863 -0.945 1.00 8.01 C ATOM 625 O GLN A 40 -9.716 2.192 0.018 1.00 8.96 O ATOM 626 CB GLN A 40 -11.720 2.590 -2.016 1.00 11.14 C ATOM 627 CG GLN A 40 -12.957 3.259 -2.538 1.00 14.85 C ATOM 628 CD GLN A 40 -14.139 2.295 -2.496 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.563 1.789 -3.547 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.698 2.157 -1.287 1.00 18.16 N ATOM 0 H GLN A 40 -9.858 3.196 -3.708 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.854 4.389 -1.172 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.410 1.826 -2.729 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.968 2.077 -1.087 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.179 4.144 -1.941 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.791 3.598 -3.561 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.278 2.611 -0.476 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.544 1.598 -1.177 1.00 18.16 H new ATOM 639 N GLN A 41 -8.192 2.932 -1.411 1.00 6.52 N ATOM 640 CA GLN A 41 -7.162 2.333 -0.630 1.00 3.87 C ATOM 641 C GLN A 41 -6.209 3.350 -0.026 1.00 4.79 C ATOM 642 O GLN A 41 -5.598 4.172 -0.709 1.00 6.34 O ATOM 643 CB GLN A 41 -6.284 1.446 -1.571 1.00 4.20 C ATOM 644 CG GLN A 41 -7.013 0.294 -2.274 1.00 3.20 C ATOM 645 CD GLN A 41 -6.088 -0.460 -3.133 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.994 -0.827 -2.725 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.501 -0.706 -4.357 1.00 7.13 N ATOM 0 H GLN A 41 -7.895 3.379 -2.279 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.656 1.779 0.168 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.838 2.087 -2.332 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.465 1.029 -0.986 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.452 -0.372 -1.531 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.834 0.688 -2.873 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.420 -0.383 -4.660 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.902 -1.220 -5.004 1.00 7.13 H new ATOM 656 N ARG A 42 -6.009 3.274 1.256 1.00 5.73 N ATOM 657 CA ARG A 42 -5.211 4.133 2.076 1.00 6.97 C ATOM 658 C ARG A 42 -4.218 3.216 2.787 1.00 7.15 C ATOM 659 O ARG A 42 -4.580 2.245 3.440 1.00 7.33 O ATOM 660 CB ARG A 42 -6.165 4.797 3.007 1.00 13.23 C ATOM 661 CG ARG A 42 -5.583 5.715 4.162 1.00 21.27 C ATOM 662 CD ARG A 42 -6.712 6.180 5.019 1.00 26.14 C ATOM 663 NE ARG A 42 -6.159 7.301 5.893 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.780 7.613 7.026 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.950 7.116 7.432 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.236 8.548 7.766 1.00 36.39 N ATOM 0 H ARG A 42 -6.445 2.535 1.807 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.651 4.904 1.547 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.842 5.407 2.408 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.767 4.018 3.475 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.860 5.159 4.759 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.055 6.569 3.736 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.541 6.537 4.408 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.096 5.364 5.631 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.320 7.807 5.610 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.443 6.436 6.854 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.351 7.416 8.321 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.374 9.001 7.463 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.675 8.823 8.645 1.00 36.39 H new ATOM 680 N LEU A 43 -2.985 3.515 2.532 1.00 4.65 N ATOM 681 CA LEU A 43 -1.783 2.819 3.091 1.00 3.51 C ATOM 682 C LEU A 43 -1.116 3.564 4.261 1.00 5.56 C ATOM 683 O LEU A 43 -0.763 4.736 4.152 1.00 4.19 O ATOM 684 CB LEU A 43 -0.737 2.488 2.041 1.00 3.74 C ATOM 685 CG LEU A 43 -1.009 1.322 0.989 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.098 1.249 -0.192 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.039 -0.150 1.662 1.00 6.41 C ATOM 0 H LEU A 43 -2.736 4.280 1.905 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.191 1.886 3.480 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.547 3.399 1.474 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.185 2.242 2.568 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.993 1.614 0.621 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.392 0.413 -0.827 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.164 2.177 -0.760 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.927 1.103 0.148 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.228 -0.898 0.892 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.079 -0.353 2.137 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.830 -0.192 2.411 1.00 6.41 H new ATOM 699 N ILE A 44 -0.837 2.909 5.383 1.00 4.58 N ATOM 700 CA ILE A 44 -0.133 3.547 6.531 1.00 5.55 C ATOM 701 C ILE A 44 1.079 2.608 6.839 1.00 5.46 C ATOM 702 O ILE A 44 0.985 1.396 6.841 1.00 6.04 O ATOM 703 CB ILE A 44 -1.033 3.649 7.695 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.266 4.451 7.135 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.315 4.294 8.844 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.183 4.944 8.226 1.00 13.90 C ATOM 0 H ILE A 44 -1.082 1.931 5.539 1.00 4.58 H new ATOM 0 HA ILE A 44 0.192 4.562 6.303 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.367 2.698 8.110 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.908 5.302 6.555 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.829 3.814 6.453 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.987 4.365 9.699 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.553 3.693 9.114 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.011 5.293 8.555 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.016 5.490 7.782 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.566 4.094 8.791 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.631 5.605 8.894 1.00 13.90 H new ATOM 718 N PHE A 45 2.259 3.201 7.038 1.00 6.75 N ATOM 719 CA PHE A 45 3.436 2.520 7.337 1.00 4.70 C ATOM 720 C PHE A 45 4.264 3.544 8.076 1.00 6.34 C ATOM 721 O PHE A 45 4.243 4.696 7.660 1.00 5.45 O ATOM 722 CB PHE A 45 4.180 2.063 6.088 1.00 5.51 C ATOM 723 CG PHE A 45 5.560 1.541 6.295 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.719 0.343 7.039 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.744 2.139 5.785 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.984 -0.212 7.282 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.957 1.646 6.120 1.00 6.64 C ATOM 728 CZ PHE A 45 8.153 0.467 6.855 1.00 6.84 C ATOM 0 H PHE A 45 2.383 4.212 6.984 1.00 6.75 H new ATOM 0 HA PHE A 45 3.236 1.613 7.907 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.589 1.286 5.603 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.232 2.902 5.395 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.843 -0.154 7.428 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.674 2.992 5.126 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.068 -1.158 7.795 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.831 2.195 5.802 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.141 0.097 7.083 1.00 6.84 H new ATOM 738 N ALA A 46 4.789 3.200 9.225 1.00 6.53 N ATOM 739 CA ALA A 46 5.687 3.969 10.124 1.00 7.15 C ATOM 740 C ALA A 46 4.940 4.993 10.944 1.00 9.00 C ATOM 741 O ALA A 46 5.467 5.995 11.389 1.00 11.15 O ATOM 742 CB ALA A 46 6.911 4.665 9.393 1.00 8.99 C ATOM 0 H ALA A 46 4.591 2.279 9.617 1.00 6.53 H new ATOM 0 HA ALA A 46 6.102 3.210 10.787 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.513 5.204 10.125 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.524 3.906 8.907 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.538 5.364 8.645 1.00 8.99 H new ATOM 748 N GLY A 47 3.661 4.729 11.155 1.00 9.35 N ATOM 749 CA GLY A 47 2.698 5.595 11.801 1.00 11.68 C ATOM 750 C GLY A 47 2.194 6.792 10.917 1.00 11.14 C ATOM 751 O GLY A 47 1.606 7.739 11.440 1.00 13.93 O ATOM 0 H GLY A 47 3.245 3.846 10.859 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.838 4.997 12.104 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.144 5.996 12.711 1.00 11.68 H new ATOM 755 N LYS A 48 2.481 6.822 9.570 1.00 10.47 N ATOM 756 CA LYS A 48 2.072 7.842 8.672 1.00 8.82 C ATOM 757 C LYS A 48 1.309 7.241 7.458 1.00 7.68 C ATOM 758 O LYS A 48 1.659 6.226 6.880 1.00 6.47 O ATOM 759 CB LYS A 48 3.211 8.710 8.094 1.00 9.74 C ATOM 760 CG LYS A 48 4.367 7.922 7.444 1.00 14.14 C ATOM 761 CD LYS A 48 5.261 8.692 6.430 1.00 16.32 C ATOM 762 CE LYS A 48 6.065 9.875 7.025 1.00 20.04 C ATOM 763 NZ LYS A 48 6.935 9.432 8.182 1.00 23.92 N ATOM 0 H LYS A 48 3.024 6.089 9.114 1.00 10.47 H new ATOM 0 HA LYS A 48 1.441 8.483 9.288 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.790 9.387 7.351 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.618 9.328 8.894 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.007 7.541 8.240 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.943 7.057 6.934 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.961 7.988 5.980 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.629 9.071 5.627 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.689 10.318 6.249 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.377 10.650 7.362 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.509 10.234 8.512 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.333 9.094 8.960 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.562 8.663 7.870 1.00 23.92 H new ATOM 777 N GLN A 49 0.198 7.844 7.073 1.00 8.89 N ATOM 778 CA GLN A 49 -0.449 7.588 5.794 1.00 7.18 C ATOM 779 C GLN A 49 0.500 7.907 4.594 1.00 8.23 C ATOM 780 O GLN A 49 1.125 8.951 4.451 1.00 9.70 O ATOM 781 CB GLN A 49 -1.673 8.575 5.769 1.00 11.67 C ATOM 782 CG GLN A 49 -2.597 8.519 4.501 1.00 15.82 C ATOM 783 CD GLN A 49 -3.583 9.662 4.504 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.771 9.412 4.612 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.133 10.952 4.490 1.00 20.67 N ATOM 0 H GLN A 49 -0.288 8.534 7.646 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.733 6.540 5.696 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.288 8.377 6.647 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.293 9.592 5.868 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.987 8.562 3.599 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.133 7.570 4.478 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.135 11.143 4.399 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.795 11.724 4.571 1.00 20.67 H new ATOM 794 N LEU A 50 0.510 7.050 3.554 1.00 6.51 N ATOM 795 CA LEU A 50 1.444 7.275 2.397 1.00 7.41 C ATOM 796 C LEU A 50 0.815 7.928 1.224 1.00 8.27 C ATOM 797 O LEU A 50 -0.399 8.079 1.099 1.00 8.34 O ATOM 798 CB LEU A 50 2.105 5.962 2.008 1.00 7.13 C ATOM 799 CG LEU A 50 2.703 5.139 3.147 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.404 3.825 2.518 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.673 5.896 3.978 1.00 9.11 C ATOM 0 H LEU A 50 -0.085 6.225 3.476 1.00 6.51 H new ATOM 0 HA LEU A 50 2.199 7.983 2.740 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.367 5.347 1.493 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.896 6.177 1.290 1.00 7.13 H new ATOM 0 HG LEU A 50 1.890 4.863 3.819 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.837 3.225 3.319 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.659 3.235 1.985 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.190 4.128 1.826 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.058 5.250 4.767 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.499 6.237 3.354 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.176 6.757 4.424 1.00 9.11 H new ATOM 813 N GLU A 51 1.547 8.620 0.267 1.00 9.43 N ATOM 814 CA GLU A 51 0.974 9.522 -0.731 1.00 11.90 C ATOM 815 C GLU A 51 1.202 8.846 -2.070 1.00 11.49 C ATOM 816 O GLU A 51 2.295 8.325 -2.348 1.00 9.88 O ATOM 817 CB GLU A 51 1.639 10.889 -0.630 1.00 16.56 C ATOM 818 CG GLU A 51 1.184 12.000 -1.674 1.00 26.06 C ATOM 819 CD GLU A 51 1.844 13.303 -1.455 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.527 13.941 -0.451 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.778 13.575 -2.266 1.00 33.44 O ATOM 0 H GLU A 51 2.562 8.542 0.195 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.091 9.702 -0.585 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.463 11.277 0.373 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.715 10.749 -0.733 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.403 11.653 -2.684 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.104 12.131 -1.609 1.00 26.06 H new ATOM 828 N ASP A 52 0.174 8.867 -2.971 1.00 12.71 N ATOM 829 CA ASP A 52 0.144 8.025 -4.148 1.00 16.56 C ATOM 830 C ASP A 52 1.350 8.154 -5.040 1.00 15.83 C ATOM 831 O ASP A 52 1.798 7.182 -5.618 1.00 17.21 O ATOM 832 CB ASP A 52 -1.143 8.266 -4.942 1.00 21.05 C ATOM 833 CG ASP A 52 -2.441 7.902 -4.191 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.680 6.704 -3.959 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.151 8.773 -3.646 1.00 28.37 O ATOM 0 H ASP A 52 -0.640 9.474 -2.878 1.00 12.71 H new ATOM 0 HA ASP A 52 0.167 7.000 -3.778 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.187 9.317 -5.227 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.099 7.687 -5.865 1.00 21.05 H new ATOM 840 N GLY A 53 1.824 9.397 -5.283 1.00 15.00 N ATOM 841 CA GLY A 53 2.862 9.738 -6.295 1.00 11.77 C ATOM 842 C GLY A 53 4.310 9.663 -5.851 1.00 11.10 C ATOM 843 O GLY A 53 5.219 9.953 -6.653 1.00 11.25 O ATOM 0 H GLY A 53 1.490 10.214 -4.771 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.735 9.071 -7.148 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.669 10.750 -6.650 1.00 11.77 H new ATOM 847 N ARG A 54 4.504 9.328 -4.558 1.00 8.53 N ATOM 848 CA ARG A 54 5.865 9.185 -4.038 1.00 9.05 C ATOM 849 C ARG A 54 6.231 7.711 -4.060 1.00 8.96 C ATOM 850 O ARG A 54 5.304 6.931 -4.179 1.00 11.60 O ATOM 851 CB ARG A 54 5.924 9.705 -2.572 1.00 7.97 C ATOM 852 CG ARG A 54 5.362 11.105 -2.295 1.00 9.62 C ATOM 853 CD ARG A 54 5.885 11.565 -0.896 1.00 12.20 C ATOM 854 NE ARG A 54 4.847 12.637 -0.388 1.00 18.23 N ATOM 855 CZ ARG A 54 4.617 12.920 0.927 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.524 12.579 1.835 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.536 13.545 1.299 1.00 23.38 N ATOM 0 H ARG A 54 3.760 9.158 -3.882 1.00 8.53 H new ATOM 0 HA ARG A 54 6.560 9.760 -4.649 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.387 8.996 -1.942 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.966 9.691 -2.252 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.679 11.803 -3.069 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.272 11.088 -2.308 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.950 10.724 -0.206 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.885 11.993 -0.972 1.00 12.20 H new ATOM 0 HE ARG A 54 4.313 13.152 -1.087 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.383 12.110 1.547 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.362 12.786 2.821 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.847 13.830 0.603 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.379 13.749 2.286 1.00 23.38 H new ATOM 871 N THR A 55 7.479 7.318 -3.860 1.00 9.05 N ATOM 872 CA THR A 55 7.996 5.989 -4.096 1.00 9.03 C ATOM 873 C THR A 55 8.164 5.245 -2.744 1.00 8.15 C ATOM 874 O THR A 55 8.077 5.738 -1.615 1.00 5.91 O ATOM 875 CB THR A 55 9.292 5.887 -4.814 1.00 11.15 C ATOM 876 OG1 THR A 55 10.410 6.352 -4.070 1.00 11.95 O ATOM 877 CG2 THR A 55 9.277 6.707 -6.164 1.00 11.71 C ATOM 0 H THR A 55 8.193 7.956 -3.510 1.00 9.05 H new ATOM 0 HA THR A 55 7.250 5.544 -4.755 1.00 9.03 H new ATOM 0 HB THR A 55 9.404 4.817 -4.992 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.348 7.324 -3.959 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.242 6.608 -6.661 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.493 6.321 -6.815 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.086 7.758 -5.949 1.00 11.71 H new ATOM 885 N LEU A 56 8.367 3.942 -2.899 1.00 6.91 N ATOM 886 CA LEU A 56 8.710 3.072 -1.820 1.00 8.29 C ATOM 887 C LEU A 56 10.039 3.388 -1.209 1.00 8.05 C ATOM 888 O LEU A 56 10.290 3.306 0.011 1.00 10.17 O ATOM 889 CB LEU A 56 8.624 1.597 -2.316 1.00 6.60 C ATOM 890 CG LEU A 56 7.229 1.056 -2.692 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.157 -0.262 -3.516 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.401 0.887 -1.447 1.00 8.64 C ATOM 0 H LEU A 56 8.293 3.469 -3.799 1.00 6.91 H new ATOM 0 HA LEU A 56 7.992 3.225 -1.014 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.271 1.496 -3.188 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.036 0.955 -1.537 1.00 6.60 H new ATOM 0 HG LEU A 56 6.844 1.818 -3.370 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.114 -0.517 -3.704 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.674 -0.126 -4.466 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.632 -1.067 -2.956 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.416 0.505 -1.714 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.893 0.184 -0.775 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.293 1.850 -0.948 1.00 8.64 H new ATOM 904 N SER A 57 10.972 3.926 -2.057 1.00 8.92 N ATOM 905 CA SER A 57 12.274 4.294 -1.475 1.00 9.00 C ATOM 906 C SER A 57 12.218 5.574 -0.576 1.00 9.44 C ATOM 907 O SER A 57 12.897 5.592 0.474 1.00 10.91 O ATOM 908 CB SER A 57 13.270 4.617 -2.565 1.00 10.32 C ATOM 909 OG SER A 57 14.626 4.608 -2.094 1.00 13.59 O ATOM 0 H SER A 57 10.853 4.097 -3.055 1.00 8.92 H new ATOM 0 HA SER A 57 12.562 3.430 -0.876 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.165 3.894 -3.374 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.041 5.597 -2.983 1.00 10.32 H new ATOM 0 HG SER A 57 15.231 4.821 -2.835 1.00 13.59 H new ATOM 915 N ASP A 58 11.318 6.554 -0.894 1.00 9.11 N ATOM 916 CA ASP A 58 11.107 7.745 -0.161 1.00 7.91 C ATOM 917 C ASP A 58 10.662 7.544 1.276 1.00 9.12 C ATOM 918 O ASP A 58 11.084 8.254 2.179 1.00 8.61 O ATOM 919 CB ASP A 58 10.005 8.578 -0.781 1.00 8.41 C ATOM 920 CG ASP A 58 10.442 9.054 -2.137 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.427 9.848 -2.261 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.823 8.648 -3.141 1.00 11.70 O ATOM 0 H ASP A 58 10.715 6.487 -1.714 1.00 9.11 H new ATOM 0 HA ASP A 58 12.087 8.222 -0.182 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.093 7.988 -0.867 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.774 9.430 -0.141 1.00 8.41 H new ATOM 927 N TYR A 59 9.858 6.538 1.529 1.00 7.97 N ATOM 928 CA TYR A 59 9.250 6.268 2.831 1.00 8.45 C ATOM 929 C TYR A 59 10.053 5.252 3.588 1.00 10.98 C ATOM 930 O TYR A 59 9.602 4.764 4.611 1.00 12.95 O ATOM 931 CB TYR A 59 7.887 5.582 2.631 1.00 7.94 C ATOM 932 CG TYR A 59 6.917 6.679 2.189 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.678 7.789 2.994 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.246 6.576 0.933 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.834 8.814 2.617 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.304 7.563 0.566 1.00 6.52 C ATOM 937 CZ TYR A 59 5.143 8.696 1.419 1.00 6.76 C ATOM 938 OH TYR A 59 4.236 9.736 1.084 1.00 7.63 O ATOM 0 H TYR A 59 9.594 5.857 0.817 1.00 7.97 H new ATOM 0 HA TYR A 59 9.183 7.221 3.355 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.954 4.796 1.879 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.549 5.112 3.555 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.173 7.851 3.952 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.457 5.751 0.269 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.714 9.688 3.240 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.720 7.463 -0.337 1.00 6.52 H new ATOM 0 HH TYR A 59 4.056 10.282 1.878 1.00 7.63 H new ATOM 948 N ASN A 60 11.234 4.929 3.123 1.00 12.38 N ATOM 949 CA ASN A 60 12.105 3.864 3.624 1.00 13.94 C ATOM 950 C ASN A 60 11.381 2.538 3.865 1.00 14.16 C ATOM 951 O ASN A 60 11.448 1.923 4.918 1.00 14.26 O ATOM 952 CB ASN A 60 13.038 4.308 4.814 1.00 19.23 C ATOM 953 CG ASN A 60 13.771 5.640 4.587 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.387 6.727 4.934 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.976 5.495 3.930 1.00 24.09 N ATOM 0 H ASN A 60 11.650 5.426 2.336 1.00 12.38 H new ATOM 0 HA ASN A 60 12.791 3.659 2.802 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.437 4.388 5.720 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.777 3.527 4.990 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.552 6.314 3.734 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.291 4.569 3.641 1.00 24.09 H new ATOM 962 N ILE A 61 10.766 2.030 2.783 1.00 11.08 N ATOM 963 CA ILE A 61 10.275 0.690 2.739 1.00 11.78 C ATOM 964 C ILE A 61 11.395 -0.139 2.124 1.00 13.74 C ATOM 965 O ILE A 61 11.985 0.177 1.066 1.00 14.60 O ATOM 966 CB ILE A 61 8.962 0.622 2.038 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.902 1.368 2.905 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.471 -0.835 1.915 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.778 1.899 2.010 1.00 11.42 C ATOM 0 H ILE A 61 10.607 2.559 1.925 1.00 11.08 H new ATOM 0 HA ILE A 61 10.044 0.283 3.723 1.00 11.78 H new ATOM 0 HB ILE A 61 9.084 1.062 1.048 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.493 0.692 3.656 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.372 2.192 3.441 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.511 -0.853 1.399 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.198 -1.417 1.349 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.357 -1.266 2.910 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.041 2.419 2.622 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.193 2.590 1.276 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.299 1.066 1.494 1.00 11.42 H new ATOM 981 N GLN A 62 11.662 -1.263 2.768 1.00 13.97 N ATOM 982 CA GLN A 62 12.655 -2.207 2.359 1.00 15.52 C ATOM 983 C GLN A 62 12.121 -3.637 2.529 1.00 13.94 C ATOM 984 O GLN A 62 11.027 -3.874 2.970 1.00 12.15 O ATOM 985 CB GLN A 62 14.060 -1.996 3.067 1.00 19.53 C ATOM 986 CG GLN A 62 13.995 -2.126 4.614 1.00 26.38 C ATOM 987 CD GLN A 62 15.420 -2.000 5.234 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.191 -1.171 4.814 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.710 -2.916 6.212 1.00 32.71 N ATOM 0 H GLN A 62 11.170 -1.541 3.617 1.00 13.97 H new ATOM 0 HA GLN A 62 12.852 -2.034 1.301 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.769 -2.727 2.677 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.445 -1.010 2.808 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.345 -1.353 5.023 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.558 -3.087 4.886 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.000 -3.585 6.511 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.636 -2.929 6.640 1.00 32.71 H new ATOM 998 N LYS A 63 12.904 -4.562 1.950 1.00 11.73 N ATOM 999 CA LYS A 63 12.627 -6.055 1.932 1.00 11.97 C ATOM 1000 C LYS A 63 11.929 -6.658 3.092 1.00 10.41 C ATOM 1001 O LYS A 63 12.326 -6.503 4.225 1.00 9.59 O ATOM 1002 CB LYS A 63 13.991 -6.805 1.745 1.00 13.73 C ATOM 1003 CG LYS A 63 13.894 -8.309 1.619 1.00 16.98 C ATOM 1004 CD LYS A 63 15.218 -8.925 1.175 1.00 20.19 C ATOM 1005 CE LYS A 63 15.355 -10.462 1.239 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.228 -10.922 2.606 1.00 25.97 N ATOM 0 H LYS A 63 13.768 -4.316 1.466 1.00 11.73 H new ATOM 0 HA LYS A 63 11.920 -6.174 1.111 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.482 -6.414 0.854 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.635 -6.569 2.593 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.597 -8.736 2.577 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.115 -8.565 0.901 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.403 -8.615 0.147 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.010 -8.492 1.786 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.589 -10.928 0.619 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.321 -10.765 0.835 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.553 -11.908 2.672 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.808 -10.324 3.229 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.232 -10.865 2.900 1.00 25.97 H new ATOM 1020 N GLU A 64 10.803 -7.368 2.835 1.00 10.04 N ATOM 1021 CA GLU A 64 9.959 -8.117 3.696 1.00 10.94 C ATOM 1022 C GLU A 64 9.213 -7.250 4.723 1.00 9.74 C ATOM 1023 O GLU A 64 8.763 -7.722 5.742 1.00 9.42 O ATOM 1024 CB GLU A 64 10.623 -9.412 4.285 1.00 18.31 C ATOM 1025 CG GLU A 64 11.029 -10.381 3.131 1.00 24.16 C ATOM 1026 CD GLU A 64 11.857 -11.534 3.571 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.042 -11.364 3.895 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.272 -12.654 3.621 1.00 32.61 O ATOM 0 H GLU A 64 10.450 -7.410 1.879 1.00 10.04 H new ATOM 0 HA GLU A 64 9.173 -8.511 3.051 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.502 -9.144 4.871 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.928 -9.911 4.961 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.125 -10.758 2.652 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.579 -9.819 2.376 1.00 24.16 H new ATOM 1035 N SER A 65 8.997 -5.952 4.445 1.00 6.85 N ATOM 1036 CA SER A 65 8.252 -4.984 5.214 1.00 6.90 C ATOM 1037 C SER A 65 6.692 -5.233 5.170 1.00 4.72 C ATOM 1038 O SER A 65 6.105 -5.504 4.139 1.00 3.91 O ATOM 1039 CB SER A 65 8.295 -3.568 4.649 1.00 7.28 C ATOM 1040 OG SER A 65 9.505 -2.874 4.869 1.00 10.56 O ATOM 0 H SER A 65 9.381 -5.534 3.598 1.00 6.85 H new ATOM 0 HA SER A 65 8.718 -5.089 6.194 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.111 -3.616 3.576 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.479 -2.993 5.087 1.00 7.28 H new ATOM 0 HG SER A 65 10.244 -3.364 4.452 1.00 10.56 H new ATOM 1046 N THR A 66 6.078 -5.165 6.318 1.00 4.48 N ATOM 1047 CA THR A 66 4.652 -5.298 6.439 1.00 3.80 C ATOM 1048 C THR A 66 4.088 -3.935 6.463 1.00 4.60 C ATOM 1049 O THR A 66 4.492 -3.090 7.269 1.00 5.33 O ATOM 1050 CB THR A 66 4.134 -6.085 7.644 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.686 -7.415 7.693 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.642 -6.182 7.646 1.00 3.40 C ATOM 0 H THR A 66 6.558 -5.014 7.205 1.00 4.48 H new ATOM 0 HA THR A 66 4.330 -5.894 5.585 1.00 3.80 H new ATOM 0 HB THR A 66 4.457 -5.531 8.525 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.334 -7.887 8.476 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.315 -6.748 8.518 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.212 -5.181 7.682 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.309 -6.687 6.739 1.00 3.40 H new ATOM 1060 N LEU A 67 3.136 -3.585 5.585 1.00 4.17 N ATOM 1061 CA LEU A 67 2.453 -2.283 5.528 1.00 3.85 C ATOM 1062 C LEU A 67 0.969 -2.493 5.839 1.00 3.80 C ATOM 1063 O LEU A 67 0.434 -3.573 5.608 1.00 5.54 O ATOM 1064 CB LEU A 67 2.542 -1.660 4.066 1.00 7.18 C ATOM 1065 CG LEU A 67 3.962 -1.580 3.447 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.449 -2.763 2.642 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.965 -0.308 2.528 1.00 11.66 C ATOM 0 H LEU A 67 2.807 -4.228 4.865 1.00 4.17 H new ATOM 0 HA LEU A 67 2.929 -1.615 6.245 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.910 -2.250 3.402 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.122 -0.654 4.095 1.00 7.18 H new ATOM 0 HG LEU A 67 4.654 -1.552 4.289 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.455 -2.563 2.274 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.464 -3.651 3.273 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.780 -2.929 1.798 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.944 -0.198 2.062 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.205 -0.416 1.754 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.748 0.575 3.129 1.00 11.66 H new ATOM 1079 N HIS A 68 0.280 -1.449 6.362 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.097 -1.525 6.694 1.00 4.17 C ATOM 1081 C HIS A 68 -1.939 -0.918 5.637 1.00 5.32 C ATOM 1082 O HIS A 68 -1.625 0.125 5.025 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.333 -0.753 8.025 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.347 -1.183 9.043 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.857 -0.523 9.153 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.354 -2.143 9.955 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.568 -1.112 10.171 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.866 -2.106 10.689 1.00 16.30 N ATOM 0 H HIS A 68 0.700 -0.540 6.553 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.372 -2.575 6.795 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.246 0.320 7.853 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.345 -0.936 8.387 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.166 0.263 8.581 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.159 -2.844 10.117 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.551 -0.809 10.499 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.056 -1.580 5.383 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.104 -1.142 4.436 1.00 3.97 C ATOM 1098 C LEU A 69 -5.310 -0.882 5.259 1.00 5.07 C ATOM 1099 O LEU A 69 -5.779 -1.739 6.007 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.458 -2.224 3.408 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.781 -2.232 2.604 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.967 -0.941 1.751 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.721 -3.423 1.655 1.00 9.96 C ATOM 0 H LEU A 69 -3.278 -2.466 5.837 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.751 -0.272 3.883 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.652 -2.227 2.674 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.413 -3.177 3.936 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.614 -2.288 3.304 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.910 -0.997 1.207 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.978 -0.070 2.406 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.144 -0.852 1.042 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.638 -3.466 1.067 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.866 -3.314 0.987 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.616 -4.342 2.231 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.907 0.319 5.055 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.112 0.765 5.661 1.00 6.26 C ATOM 1117 C VAL A 70 -8.057 1.010 4.475 1.00 9.22 C ATOM 1118 O VAL A 70 -7.819 1.814 3.563 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.042 2.112 6.428 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.414 2.564 6.993 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.970 1.899 7.524 1.00 8.54 C ATOM 0 H VAL A 70 -5.511 1.014 4.423 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.403 0.017 6.399 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.770 2.932 5.764 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.297 3.512 7.518 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.122 2.688 6.174 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.789 1.810 7.685 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.863 2.811 8.111 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.275 1.081 8.177 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.016 1.654 7.057 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.183 0.337 4.488 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.221 0.566 3.448 1.00 16.06 C ATOM 1133 C LEU A 71 -10.964 1.864 3.644 1.00 18.09 C ATOM 1134 O LEU A 71 -11.545 2.132 4.709 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.177 -0.636 3.469 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.344 -0.693 2.497 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.008 -0.532 1.008 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.222 -1.960 2.791 1.00 19.57 C ATOM 0 H LEU A 71 -9.424 -0.368 5.185 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.739 0.654 2.474 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -10.576 -1.531 3.308 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.589 -0.705 4.476 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.924 0.209 2.691 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.924 -0.591 0.420 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.534 0.436 0.845 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.328 -1.326 0.701 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.057 -1.995 2.091 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.615 -2.858 2.677 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -13.605 -1.909 3.810 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.000 2.772 2.643 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.803 3.920 2.695 1.00 25.83 C ATOM 1152 C ARG A 72 -13.127 3.755 2.071 1.00 27.74 C ATOM 1153 O ARG A 72 -13.290 3.267 0.920 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.015 5.010 1.898 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.569 6.422 2.095 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.764 7.540 1.350 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.242 8.829 1.916 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.724 9.933 1.429 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.598 10.062 0.699 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.355 11.047 1.723 1.00 35.02 N ATOM 0 H ARG A 72 -10.451 2.688 1.787 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.994 4.171 3.738 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.970 4.991 2.206 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.039 4.763 0.837 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.603 6.445 1.751 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.582 6.649 3.161 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.692 7.419 1.505 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.938 7.497 0.275 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.945 8.855 2.654 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.043 9.238 0.468 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.301 10.984 0.378 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.196 11.020 2.299 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.004 11.939 1.375 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.181 4.127 2.760 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.509 4.224 2.217 1.00 30.76 C ATOM 1176 C LEU A 73 -15.634 5.503 1.478 1.00 32.18 C ATOM 1177 O LEU A 73 -15.069 6.525 1.764 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.576 4.062 3.348 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.573 2.720 4.076 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.504 2.841 5.285 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.875 1.506 3.205 1.00 29.11 C ATOM 0 H LEU A 73 -14.132 4.378 3.747 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.692 3.414 1.511 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.423 4.853 4.082 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.564 4.217 2.914 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.553 2.516 4.402 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.522 1.895 5.826 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.143 3.630 5.945 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.511 3.085 4.946 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.849 0.604 3.816 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.864 1.614 2.760 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.128 1.430 2.415 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.448 5.522 0.400 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.652 6.644 -0.563 1.00 35.33 C ATOM 1195 C ARG A 74 -17.105 7.964 -0.039 1.00 36.22 C ATOM 1196 O ARG A 74 -16.501 8.987 -0.308 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.629 6.057 -1.608 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.970 5.043 -2.556 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.908 5.727 -3.421 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.412 4.865 -4.474 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.624 5.278 -5.468 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.178 6.528 -5.574 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.289 4.544 -6.491 1.00 41.93 N ATOM 0 H ARG A 74 -17.017 4.711 0.158 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.679 6.943 -0.954 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.457 5.574 -1.089 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.053 6.871 -2.196 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.514 4.239 -1.978 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.728 4.587 -3.193 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.330 6.630 -3.863 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.076 6.040 -2.790 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.682 3.882 -4.454 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.437 7.223 -4.874 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.577 6.791 -6.355 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.634 3.587 -6.567 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.681 4.926 -7.216 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.112 7.998 0.876 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.561 9.269 1.496 1.00 36.07 C ATOM 1219 C GLY A 75 -17.659 9.649 2.587 1.00 36.16 C ATOM 1220 O GLY A 75 -17.830 10.770 3.159 1.00 36.26 O ATOM 0 H GLY A 75 -18.619 7.172 1.195 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.587 10.059 0.745 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.576 9.157 1.877 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.568 8.901 2.919 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.650 9.160 3.988 1.00 36.19 C ATOM 1226 C GLY A 76 -14.262 9.424 3.439 1.00 36.20 C ATOM 1227 O GLY A 76 -14.040 10.521 2.888 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.385 8.583 3.695 1.00 0.00 O ATOM 0 H GLY A 76 -16.321 8.060 2.397 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.989 10.019 4.567 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.623 8.308 4.668 1.00 36.19 H new TER 1232 GLY A 76