USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 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 180:sc= 0.024 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.562 K(o=0.59,f=-7!) USER MOD Set 2.1: A 7 THR OG1 : rot -170:sc= 0.276 USER MOD Set 2.2: A 9 THR OG1 : rot -35:sc= 0.236 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 156:sc= 1.14 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 159:sc= 0.966 USER MOD Single : A 1 MET CE :methyl -173:sc= -0.0918 (180deg=-0.217) USER MOD Single : A 1 MET N :NH3+ -170:sc= 0.332 (180deg=0.289) USER MOD Single : A 2 GLN : amide:sc= 0.414 K(o=0.41,f=-0.2) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 1.25 (180deg=1.2) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.012 USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= 1.23 (180deg=0.882) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.111 K(o=-0.11,f=-1.7!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.7 K(o=-0.7,f=-2.5!) USER MOD Single : A 41 GLN : amide:sc= -0.582 K(o=-0.58,f=-3.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 55 THR OG1 : rot -40:sc= 1.17 USER MOD Single : A 57 SER OG : rot 180:sc= -0.262 USER MOD Single : A 59 TYR OH : rot 100:sc= 0.837 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.00018) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0698) 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 HE2:sc= 0.308 K(o=0.31,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.271 -5.090 -4.379 1.00 0.78 N ATOM 2 CA MET A 1 12.734 -4.965 -3.005 1.00 0.70 C ATOM 3 C MET A 1 11.373 -5.549 -2.837 1.00 0.62 C ATOM 4 O MET A 1 10.426 -5.212 -3.545 1.00 0.68 O ATOM 5 CB MET A 1 12.891 -3.572 -2.372 1.00 0.75 C ATOM 6 CG MET A 1 12.633 -3.527 -0.865 1.00 0.79 C ATOM 7 SD MET A 1 12.871 -1.853 -0.196 1.00 1.10 S ATOM 8 CE MET A 1 11.272 -1.058 -0.525 1.00 0.84 C ATOM 0 H1 MET A 1 14.275 -4.820 -4.385 1.00 0.78 H new ATOM 0 H2 MET A 1 13.175 -6.074 -4.701 1.00 0.78 H new ATOM 0 H3 MET A 1 12.740 -4.463 -5.017 1.00 0.78 H new ATOM 0 HA MET A 1 13.394 -5.597 -2.411 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.901 -3.211 -2.566 1.00 0.75 H new ATOM 0 HB3 MET A 1 12.206 -2.883 -2.866 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.616 -3.861 -0.659 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.305 -4.221 -0.359 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.334 0.001 -0.276 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.021 -1.169 -1.580 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.500 -1.529 0.083 1.00 0.84 H new ATOM 20 N GLN A 2 11.238 -6.444 -1.841 1.00 0.59 N ATOM 21 CA GLN A 2 9.980 -7.093 -1.644 1.00 0.56 C ATOM 22 C GLN A 2 9.215 -6.475 -0.525 1.00 0.50 C ATOM 23 O GLN A 2 9.748 -6.278 0.566 1.00 0.60 O ATOM 24 CB GLN A 2 10.078 -8.616 -1.455 1.00 0.71 C ATOM 25 CG GLN A 2 8.798 -9.423 -1.224 1.00 1.15 C ATOM 26 CD GLN A 2 9.044 -10.924 -1.264 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.731 -11.482 -2.118 1.00 1.87 O ATOM 28 NE2 GLN A 2 8.414 -11.634 -0.290 1.00 1.72 N ATOM 0 H GLN A 2 11.976 -6.712 -1.190 1.00 0.59 H new ATOM 0 HA GLN A 2 9.435 -6.939 -2.576 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.569 -9.025 -2.338 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.739 -8.800 -0.608 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.371 -9.153 -0.258 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.062 -9.158 -1.983 1.00 1.15 H new ATOM 0 HE21 GLN A 2 7.849 -11.151 0.409 1.00 1.72 H new ATOM 0 HE22 GLN A 2 8.507 -12.649 -0.258 1.00 1.72 H new ATOM 37 N ILE A 3 7.980 -6.014 -0.795 1.00 0.44 N ATOM 38 CA ILE A 3 7.158 -5.525 0.268 1.00 0.42 C ATOM 39 C ILE A 3 5.908 -6.334 0.303 1.00 0.40 C ATOM 40 O ILE A 3 5.667 -7.116 -0.615 1.00 0.50 O ATOM 41 CB ILE A 3 6.852 -4.069 0.073 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.186 -3.749 -1.276 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.143 -3.263 0.291 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.244 -2.548 -1.338 1.00 0.72 C ATOM 0 H ILE A 3 7.559 -5.980 -1.723 1.00 0.44 H new ATOM 0 HA ILE A 3 7.682 -5.620 1.219 1.00 0.42 H new ATOM 0 HB ILE A 3 6.106 -3.778 0.813 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.976 -3.593 -2.011 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.627 -4.630 -1.591 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.937 -2.202 0.153 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.511 -3.432 1.303 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.897 -3.583 -0.428 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.851 -2.446 -2.349 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.419 -2.696 -0.641 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.789 -1.644 -1.068 1.00 0.72 H new ATOM 56 N PHE A 4 5.107 -6.319 1.384 1.00 0.37 N ATOM 57 CA PHE A 4 3.897 -7.029 1.664 1.00 0.38 C ATOM 58 C PHE A 4 2.788 -6.061 1.898 1.00 0.39 C ATOM 59 O PHE A 4 2.939 -5.007 2.514 1.00 0.60 O ATOM 60 CB PHE A 4 3.981 -7.877 2.945 1.00 0.45 C ATOM 61 CG PHE A 4 5.058 -8.897 2.802 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.884 -9.854 1.830 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.186 -8.919 3.587 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.756 -10.917 1.806 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.089 -9.953 3.502 1.00 1.40 C ATOM 66 CZ PHE A 4 6.836 -11.005 2.652 1.00 0.85 C ATOM 0 H PHE A 4 5.349 -5.719 2.173 1.00 0.37 H new ATOM 0 HA PHE A 4 3.727 -7.674 0.802 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.184 -7.237 3.804 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.025 -8.367 3.132 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.086 -9.773 1.107 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.366 -8.112 4.281 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.586 -11.713 1.096 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.990 -9.939 4.098 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.471 -11.879 2.650 1.00 0.85 H new ATOM 76 N VAL A 5 1.546 -6.339 1.462 1.00 0.35 N ATOM 77 CA VAL A 5 0.345 -5.614 1.737 1.00 0.35 C ATOM 78 C VAL A 5 -0.668 -6.401 2.494 1.00 0.35 C ATOM 79 O VAL A 5 -1.017 -7.501 2.067 1.00 0.46 O ATOM 80 CB VAL A 5 -0.257 -4.862 0.587 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.485 -4.039 1.012 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.794 -3.934 -0.044 1.00 0.56 C ATOM 0 H VAL A 5 1.369 -7.145 0.863 1.00 0.35 H new ATOM 0 HA VAL A 5 0.701 -4.827 2.401 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.588 -5.599 -0.144 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.887 -3.512 0.147 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.247 -4.705 1.417 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.193 -3.316 1.774 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.347 -3.392 -0.878 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.147 -3.223 0.703 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.634 -4.528 -0.405 1.00 0.56 H new ATOM 92 N LYS A 6 -0.998 -6.005 3.736 1.00 0.36 N ATOM 93 CA LYS A 6 -1.911 -6.781 4.515 1.00 0.39 C ATOM 94 C LYS A 6 -3.276 -6.205 4.351 1.00 0.46 C ATOM 95 O LYS A 6 -3.334 -4.981 4.239 1.00 0.53 O ATOM 96 CB LYS A 6 -1.437 -6.820 5.978 1.00 0.54 C ATOM 97 CG LYS A 6 -2.182 -7.878 6.794 1.00 1.22 C ATOM 98 CD LYS A 6 -1.740 -9.326 6.564 1.00 1.37 C ATOM 99 CE LYS A 6 -0.526 -9.647 7.438 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.093 -11.048 7.234 1.00 2.09 N ATOM 0 H LYS A 6 -0.642 -5.166 4.193 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.947 -7.816 4.176 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.367 -7.027 6.007 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.585 -5.841 6.433 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.063 -7.645 7.852 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -3.246 -7.802 6.569 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.558 -10.007 6.799 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.492 -9.477 5.513 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.292 -8.969 7.196 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.774 -9.486 8.487 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.912 -11.141 7.485 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.660 -11.678 7.836 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.226 -11.311 6.237 1.00 2.09 H new ATOM 114 N THR A 7 -4.363 -6.995 4.309 1.00 0.58 N ATOM 115 CA THR A 7 -5.677 -6.429 4.300 1.00 0.78 C ATOM 116 C THR A 7 -6.327 -6.493 5.639 1.00 0.94 C ATOM 117 O THR A 7 -5.828 -6.919 6.680 1.00 0.99 O ATOM 118 CB THR A 7 -6.527 -7.118 3.274 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.044 -8.389 3.636 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.820 -7.145 1.908 1.00 0.92 C ATOM 0 H THR A 7 -4.335 -8.014 4.282 1.00 0.58 H new ATOM 0 HA THR A 7 -5.578 -5.375 4.041 1.00 0.78 H new ATOM 0 HB THR A 7 -7.424 -6.503 3.205 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.445 -8.815 2.850 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.455 -7.649 1.180 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.628 -6.124 1.577 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.875 -7.681 1.998 1.00 0.92 H new ATOM 128 N LEU A 8 -7.565 -6.009 5.845 1.00 1.17 N ATOM 129 CA LEU A 8 -8.345 -6.130 7.037 1.00 1.39 C ATOM 130 C LEU A 8 -9.031 -7.441 7.212 1.00 1.44 C ATOM 131 O LEU A 8 -9.522 -7.669 8.317 1.00 1.60 O ATOM 132 CB LEU A 8 -9.456 -5.066 7.019 1.00 1.66 C ATOM 133 CG LEU A 8 -9.081 -3.577 7.104 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.330 -2.705 7.322 1.00 2.53 C ATOM 135 CD2 LEU A 8 -8.055 -3.272 8.208 1.00 2.43 C ATOM 0 H LEU A 8 -8.059 -5.491 5.118 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.631 -6.014 7.853 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.028 -5.207 6.102 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.128 -5.281 7.850 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.619 -3.335 6.147 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.037 -1.657 7.378 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.021 -2.844 6.490 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.819 -2.996 8.252 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -7.834 -2.205 8.214 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -8.464 -3.564 9.175 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -7.139 -3.831 8.018 1.00 2.43 H new ATOM 147 N THR A 9 -9.073 -8.332 6.205 1.00 1.41 N ATOM 148 CA THR A 9 -9.657 -9.636 6.242 1.00 1.51 C ATOM 149 C THR A 9 -8.684 -10.640 6.756 1.00 1.37 C ATOM 150 O THR A 9 -8.880 -11.446 7.665 1.00 1.62 O ATOM 151 CB THR A 9 -10.367 -10.049 4.986 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.410 -10.285 3.963 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.443 -9.005 4.642 1.00 2.08 C ATOM 0 H THR A 9 -8.666 -8.122 5.294 1.00 1.41 H new ATOM 0 HA THR A 9 -10.475 -9.585 6.961 1.00 1.51 H new ATOM 0 HB THR A 9 -10.901 -10.990 5.114 1.00 1.65 H new ATOM 0 HG1 THR A 9 -8.664 -9.658 4.062 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.960 -9.303 3.730 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.160 -8.938 5.460 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.972 -8.033 4.492 1.00 2.08 H new ATOM 161 N GLY A 10 -7.485 -10.649 6.146 1.00 1.18 N ATOM 162 CA GLY A 10 -6.436 -11.528 6.562 1.00 1.22 C ATOM 163 C GLY A 10 -5.529 -11.898 5.440 1.00 0.99 C ATOM 164 O GLY A 10 -4.576 -12.621 5.727 1.00 1.31 O ATOM 0 H GLY A 10 -7.241 -10.045 5.361 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.857 -11.050 7.352 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.871 -12.432 6.988 1.00 1.22 H new ATOM 168 N LYS A 11 -5.718 -11.481 4.175 1.00 0.73 N ATOM 169 CA LYS A 11 -4.885 -11.811 3.060 1.00 0.60 C ATOM 170 C LYS A 11 -3.643 -10.987 3.069 1.00 0.51 C ATOM 171 O LYS A 11 -3.728 -9.782 3.298 1.00 0.63 O ATOM 172 CB LYS A 11 -5.596 -11.475 1.739 1.00 0.75 C ATOM 173 CG LYS A 11 -4.937 -11.761 0.388 1.00 0.87 C ATOM 174 CD LYS A 11 -6.045 -11.594 -0.655 1.00 1.04 C ATOM 175 CE LYS A 11 -5.390 -11.990 -1.980 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.221 -11.888 -3.201 1.00 1.40 N ATOM 0 H LYS A 11 -6.499 -10.878 3.916 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.660 -12.875 3.138 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.549 -12.005 1.747 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.824 -10.409 1.763 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.114 -11.071 0.200 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.521 -12.768 0.360 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.901 -12.231 -0.430 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.410 -10.567 -0.684 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.506 -11.368 -2.120 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.044 -13.020 -1.892 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.657 -12.168 -4.029 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.044 -12.517 -3.114 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.546 -10.907 -3.319 1.00 1.40 H new ATOM 190 N THR A 12 -2.530 -11.629 2.671 1.00 0.49 N ATOM 191 CA THR A 12 -1.258 -11.016 2.436 1.00 0.48 C ATOM 192 C THR A 12 -1.032 -11.003 0.963 1.00 0.52 C ATOM 193 O THR A 12 -1.285 -11.951 0.223 1.00 0.72 O ATOM 194 CB THR A 12 -0.152 -11.752 3.132 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.426 -11.847 4.522 1.00 0.77 O ATOM 196 CG2 THR A 12 1.154 -10.942 3.091 1.00 0.78 C ATOM 0 H THR A 12 -2.517 -12.635 2.503 1.00 0.49 H new ATOM 0 HA THR A 12 -1.259 -10.002 2.837 1.00 0.48 H new ATOM 0 HB THR A 12 -0.070 -12.719 2.636 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.090 -12.586 4.907 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.942 -11.496 3.602 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.444 -10.772 2.054 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.003 -9.984 3.588 1.00 0.78 H new ATOM 204 N ILE A 13 -0.607 -9.853 0.410 1.00 0.48 N ATOM 205 CA ILE A 13 -0.284 -9.668 -0.971 1.00 0.55 C ATOM 206 C ILE A 13 1.196 -9.508 -0.936 1.00 0.51 C ATOM 207 O ILE A 13 1.857 -9.135 0.033 1.00 0.56 O ATOM 208 CB ILE A 13 -0.951 -8.501 -1.635 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.481 -8.642 -1.564 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.558 -8.313 -3.111 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.024 -7.401 -0.856 1.00 1.55 C ATOM 0 H ILE A 13 -0.482 -9.003 0.959 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.641 -10.503 -1.574 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.606 -7.625 -1.085 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.905 -8.729 -2.564 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.758 -9.545 -1.021 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.082 -7.449 -3.520 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.518 -8.153 -3.184 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.831 -9.204 -3.677 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.110 -7.467 -0.788 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.600 -7.339 0.146 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.750 -6.510 -1.421 1.00 1.55 H new ATOM 223 N THR A 14 1.889 -9.935 -2.006 1.00 0.55 N ATOM 224 CA THR A 14 3.317 -9.880 -2.048 1.00 0.54 C ATOM 225 C THR A 14 3.525 -9.069 -3.280 1.00 0.55 C ATOM 226 O THR A 14 3.019 -9.451 -4.334 1.00 0.72 O ATOM 227 CB THR A 14 3.928 -11.248 -2.134 1.00 0.67 C ATOM 228 OG1 THR A 14 3.527 -12.064 -1.044 1.00 1.08 O ATOM 229 CG2 THR A 14 5.448 -11.070 -1.976 1.00 1.03 C ATOM 0 H THR A 14 1.458 -10.320 -2.846 1.00 0.55 H new ATOM 0 HA THR A 14 3.787 -9.458 -1.159 1.00 0.54 H new ATOM 0 HB THR A 14 3.625 -11.707 -3.075 1.00 0.67 H new ATOM 0 HG1 THR A 14 3.940 -12.949 -1.129 1.00 1.08 H new ATOM 0 HG21 THR A 14 5.936 -12.043 -2.032 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.824 -10.429 -2.773 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.662 -10.612 -1.010 1.00 1.03 H new ATOM 237 N LEU A 15 4.266 -7.946 -3.239 1.00 0.50 N ATOM 238 CA LEU A 15 4.622 -7.101 -4.336 1.00 0.55 C ATOM 239 C LEU A 15 6.105 -6.971 -4.290 1.00 0.52 C ATOM 240 O LEU A 15 6.765 -7.172 -3.271 1.00 0.58 O ATOM 241 CB LEU A 15 3.939 -5.724 -4.256 1.00 0.69 C ATOM 242 CG LEU A 15 2.422 -5.726 -4.507 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.692 -4.408 -4.199 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.919 -6.223 -5.873 1.00 1.55 C ATOM 0 H LEU A 15 4.649 -7.601 -2.359 1.00 0.50 H new ATOM 0 HA LEU A 15 4.286 -7.534 -5.278 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.127 -5.301 -3.269 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.410 -5.061 -4.982 1.00 0.69 H new ATOM 0 HG LEU A 15 2.161 -6.482 -3.766 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.629 -4.522 -4.412 1.00 1.38 H new ATOM 0 HD12 LEU A 15 1.826 -4.155 -3.147 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.102 -3.611 -4.819 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.831 -6.166 -5.903 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.337 -5.599 -6.663 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.233 -7.256 -6.022 1.00 1.55 H new ATOM 256 N GLU A 16 6.710 -6.600 -5.432 1.00 0.59 N ATOM 257 CA GLU A 16 8.064 -6.204 -5.667 1.00 0.63 C ATOM 258 C GLU A 16 8.064 -4.826 -6.233 1.00 0.65 C ATOM 259 O GLU A 16 7.432 -4.545 -7.250 1.00 0.81 O ATOM 260 CB GLU A 16 8.892 -7.122 -6.583 1.00 0.76 C ATOM 261 CG GLU A 16 9.194 -8.428 -5.846 1.00 1.41 C ATOM 262 CD GLU A 16 9.830 -9.586 -6.601 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.256 -9.414 -7.773 1.00 1.92 O ATOM 264 OE2 GLU A 16 9.938 -10.719 -6.059 1.00 1.95 O ATOM 0 H GLU A 16 6.176 -6.576 -6.301 1.00 0.59 H new ATOM 0 HA GLU A 16 8.554 -6.266 -4.695 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.344 -7.328 -7.503 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.821 -6.629 -6.869 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.848 -8.186 -5.008 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.256 -8.789 -5.424 1.00 1.41 H new ATOM 271 N VAL A 17 8.828 -3.941 -5.567 1.00 0.61 N ATOM 272 CA VAL A 17 8.958 -2.528 -5.743 1.00 0.63 C ATOM 273 C VAL A 17 10.426 -2.267 -5.763 1.00 0.65 C ATOM 274 O VAL A 17 11.227 -3.047 -5.251 1.00 0.76 O ATOM 275 CB VAL A 17 8.306 -1.802 -4.604 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.771 -1.747 -4.695 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.729 -2.361 -3.236 1.00 0.92 C ATOM 0 H VAL A 17 9.430 -4.263 -4.809 1.00 0.61 H new ATOM 0 HA VAL A 17 8.475 -2.182 -6.657 1.00 0.63 H new ATOM 0 HB VAL A 17 8.669 -0.778 -4.694 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.375 -1.206 -3.836 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.479 -1.235 -5.612 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.370 -2.761 -4.702 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.230 -1.802 -2.444 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.449 -3.412 -3.170 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.809 -2.266 -3.122 1.00 0.92 H new ATOM 287 N GLU A 18 10.849 -1.130 -6.344 1.00 0.68 N ATOM 288 CA GLU A 18 12.142 -0.523 -6.288 1.00 0.74 C ATOM 289 C GLU A 18 11.869 0.745 -5.554 1.00 0.71 C ATOM 290 O GLU A 18 10.801 1.304 -5.796 1.00 0.74 O ATOM 291 CB GLU A 18 12.564 -0.185 -7.728 1.00 0.88 C ATOM 292 CG GLU A 18 12.889 -1.488 -8.461 1.00 1.16 C ATOM 293 CD GLU A 18 14.130 -2.135 -7.862 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.250 -1.561 -7.810 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.004 -3.328 -7.474 1.00 2.35 O ATOM 0 H GLU A 18 10.211 -0.577 -6.916 1.00 0.68 H new ATOM 0 HA GLU A 18 12.916 -1.138 -5.828 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.764 0.348 -8.241 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.433 0.473 -7.723 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.044 -2.173 -8.392 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.050 -1.287 -9.520 1.00 1.16 H new ATOM 302 N PRO A 19 12.670 1.257 -4.666 1.00 0.74 N ATOM 303 CA PRO A 19 12.345 2.373 -3.826 1.00 0.74 C ATOM 304 C PRO A 19 12.059 3.659 -4.523 1.00 0.70 C ATOM 305 O PRO A 19 11.703 4.618 -3.841 1.00 0.74 O ATOM 306 CB PRO A 19 13.631 2.589 -3.031 1.00 0.86 C ATOM 307 CG PRO A 19 14.336 1.226 -2.956 1.00 0.95 C ATOM 308 CD PRO A 19 13.963 0.674 -4.341 1.00 0.82 C ATOM 0 HA PRO A 19 11.435 2.138 -3.273 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.268 3.328 -3.518 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.410 2.966 -2.032 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.413 1.318 -2.818 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.962 0.605 -2.142 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.712 0.945 -5.085 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.908 -0.415 -4.326 1.00 0.82 H new ATOM 316 N SER A 20 12.251 3.793 -5.847 1.00 0.70 N ATOM 317 CA SER A 20 11.910 4.887 -6.703 1.00 0.74 C ATOM 318 C SER A 20 10.444 4.965 -6.956 1.00 0.71 C ATOM 319 O SER A 20 9.926 5.928 -7.518 1.00 0.80 O ATOM 320 CB SER A 20 12.686 4.920 -8.031 1.00 0.89 C ATOM 321 OG SER A 20 12.632 3.632 -8.629 1.00 1.45 O ATOM 0 H SER A 20 12.698 3.045 -6.376 1.00 0.70 H new ATOM 0 HA SER A 20 12.219 5.772 -6.147 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.255 5.665 -8.701 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.722 5.211 -7.855 1.00 0.89 H new ATOM 0 HG SER A 20 13.123 3.644 -9.477 1.00 1.45 H new ATOM 327 N ASP A 21 9.648 3.921 -6.658 1.00 0.70 N ATOM 328 CA ASP A 21 8.232 3.823 -6.823 1.00 0.73 C ATOM 329 C ASP A 21 7.502 4.599 -5.781 1.00 0.64 C ATOM 330 O ASP A 21 7.951 4.736 -4.644 1.00 0.66 O ATOM 331 CB ASP A 21 7.696 2.382 -6.775 1.00 0.87 C ATOM 332 CG ASP A 21 8.221 1.559 -7.944 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.020 2.059 -9.082 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.734 0.425 -7.748 1.00 1.50 O ATOM 0 H ASP A 21 10.037 3.065 -6.264 1.00 0.70 H new ATOM 0 HA ASP A 21 8.053 4.232 -7.817 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.990 1.913 -5.836 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.606 2.396 -6.797 1.00 0.87 H new ATOM 339 N THR A 22 6.351 5.193 -6.145 1.00 0.63 N ATOM 340 CA THR A 22 5.524 5.940 -5.250 1.00 0.58 C ATOM 341 C THR A 22 4.496 5.111 -4.560 1.00 0.53 C ATOM 342 O THR A 22 4.449 3.909 -4.813 1.00 0.58 O ATOM 343 CB THR A 22 4.836 7.148 -5.817 1.00 0.63 C ATOM 344 OG1 THR A 22 4.035 6.812 -6.940 1.00 0.70 O ATOM 345 CG2 THR A 22 5.860 8.222 -6.219 1.00 0.75 C ATOM 0 H THR A 22 5.984 5.151 -7.096 1.00 0.63 H new ATOM 0 HA THR A 22 6.270 6.300 -4.542 1.00 0.58 H new ATOM 0 HB THR A 22 4.188 7.545 -5.036 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.600 7.620 -7.285 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.338 9.088 -6.627 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.434 8.524 -5.343 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.535 7.817 -6.973 1.00 0.75 H new ATOM 353 N ILE A 23 3.644 5.652 -3.671 1.00 0.51 N ATOM 354 CA ILE A 23 2.565 4.973 -3.022 1.00 0.48 C ATOM 355 C ILE A 23 1.435 4.915 -3.992 1.00 0.48 C ATOM 356 O ILE A 23 0.535 4.092 -3.829 1.00 0.51 O ATOM 357 CB ILE A 23 2.130 5.653 -1.758 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.305 5.980 -0.821 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.984 4.813 -1.169 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.180 4.751 -0.582 1.00 0.73 C ATOM 0 H ILE A 23 3.714 6.629 -3.387 1.00 0.51 H new ATOM 0 HA ILE A 23 2.895 3.976 -2.729 1.00 0.48 H new ATOM 0 HB ILE A 23 1.738 6.652 -1.948 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.907 6.779 -1.253 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.923 6.348 0.131 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.634 5.272 -0.244 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.163 4.766 -1.884 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.342 3.805 -0.961 1.00 0.61 H new ATOM 0 HD11 ILE A 23 5.002 5.014 0.084 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.582 3.962 -0.127 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.581 4.400 -1.533 1.00 0.73 H new ATOM 372 N GLU A 24 1.363 5.797 -5.003 1.00 0.50 N ATOM 373 CA GLU A 24 0.467 5.760 -6.116 1.00 0.53 C ATOM 374 C GLU A 24 0.830 4.651 -7.041 1.00 0.50 C ATOM 375 O GLU A 24 -0.037 4.088 -7.708 1.00 0.55 O ATOM 376 CB GLU A 24 0.380 7.152 -6.765 1.00 0.64 C ATOM 377 CG GLU A 24 -0.587 7.408 -7.924 1.00 0.95 C ATOM 378 CD GLU A 24 -0.637 8.824 -8.478 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.394 9.286 -9.035 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.694 9.498 -8.345 1.00 1.62 O ATOM 0 H GLU A 24 1.985 6.604 -5.044 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.546 5.529 -5.787 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.131 7.861 -5.975 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.380 7.406 -7.117 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.325 6.734 -8.739 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.590 7.137 -7.595 1.00 0.95 H new ATOM 387 N ASN A 25 2.122 4.296 -7.151 1.00 0.51 N ATOM 388 CA ASN A 25 2.665 3.188 -7.874 1.00 0.52 C ATOM 389 C ASN A 25 2.473 1.904 -7.144 1.00 0.47 C ATOM 390 O ASN A 25 2.181 0.903 -7.798 1.00 0.53 O ATOM 391 CB ASN A 25 4.179 3.282 -8.127 1.00 0.64 C ATOM 392 CG ASN A 25 4.589 4.497 -8.947 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.716 4.952 -8.757 1.00 2.13 O ATOM 394 ND2 ASN A 25 3.771 4.972 -9.924 1.00 1.57 N ATOM 0 H ASN A 25 2.854 4.837 -6.690 1.00 0.51 H new ATOM 0 HA ASN A 25 2.124 3.218 -8.820 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.697 3.310 -7.169 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.509 2.380 -8.642 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.086 5.731 -10.529 1.00 1.57 H new ATOM 0 HD22 ASN A 25 2.842 4.570 -10.052 1.00 1.57 H new ATOM 401 N VAL A 26 2.526 1.789 -5.805 1.00 0.45 N ATOM 402 CA VAL A 26 2.082 0.627 -5.097 1.00 0.44 C ATOM 403 C VAL A 26 0.669 0.276 -5.415 1.00 0.40 C ATOM 404 O VAL A 26 0.409 -0.865 -5.793 1.00 0.44 O ATOM 405 CB VAL A 26 2.205 0.732 -3.606 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.895 -0.562 -2.835 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.619 1.121 -3.141 1.00 0.62 C ATOM 0 H VAL A 26 2.888 2.524 -5.197 1.00 0.45 H new ATOM 0 HA VAL A 26 2.756 -0.156 -5.444 1.00 0.44 H new ATOM 0 HB VAL A 26 1.464 1.500 -3.384 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.011 -0.385 -1.766 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.871 -0.872 -3.042 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.583 -1.347 -3.150 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.641 1.180 -2.053 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.333 0.369 -3.478 1.00 0.62 H new ATOM 0 HG23 VAL A 26 3.887 2.090 -3.562 1.00 0.62 H new ATOM 417 N LYS A 27 -0.215 1.269 -5.215 1.00 0.40 N ATOM 418 CA LYS A 27 -1.597 1.188 -5.573 1.00 0.41 C ATOM 419 C LYS A 27 -1.888 0.744 -6.965 1.00 0.38 C ATOM 420 O LYS A 27 -2.806 -0.031 -7.230 1.00 0.42 O ATOM 421 CB LYS A 27 -2.461 2.440 -5.340 1.00 0.51 C ATOM 422 CG LYS A 27 -2.660 2.765 -3.858 1.00 0.76 C ATOM 423 CD LYS A 27 -3.524 3.998 -3.586 1.00 0.82 C ATOM 424 CE LYS A 27 -2.765 5.303 -3.839 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.765 6.374 -3.630 1.00 1.11 N ATOM 0 H LYS A 27 0.041 2.160 -4.789 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.879 0.417 -4.856 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.995 3.293 -5.833 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.435 2.294 -5.808 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -3.115 1.904 -3.369 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.683 2.914 -3.398 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.410 3.966 -4.220 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.871 3.976 -2.553 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.924 5.409 -3.154 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.359 5.334 -4.850 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.280 7.255 -3.366 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.302 6.524 -4.508 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.417 6.096 -2.869 1.00 1.11 H new ATOM 439 N ALA A 28 -1.076 1.208 -7.931 1.00 0.39 N ATOM 440 CA ALA A 28 -1.090 0.812 -9.305 1.00 0.39 C ATOM 441 C ALA A 28 -0.669 -0.609 -9.459 1.00 0.36 C ATOM 442 O ALA A 28 -1.151 -1.315 -10.342 1.00 0.42 O ATOM 443 CB ALA A 28 -0.356 1.766 -10.263 1.00 0.51 C ATOM 0 H ALA A 28 -0.360 1.909 -7.738 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.130 0.889 -9.622 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.422 1.381 -11.281 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.817 2.753 -10.218 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.691 1.841 -9.970 1.00 0.51 H new ATOM 449 N LYS A 29 0.287 -1.079 -8.636 1.00 0.39 N ATOM 450 CA LYS A 29 0.561 -2.478 -8.735 1.00 0.43 C ATOM 451 C LYS A 29 -0.517 -3.290 -8.103 1.00 0.44 C ATOM 452 O LYS A 29 -0.734 -4.448 -8.455 1.00 0.54 O ATOM 453 CB LYS A 29 1.949 -2.824 -8.166 1.00 0.54 C ATOM 454 CG LYS A 29 3.214 -2.339 -8.876 1.00 0.65 C ATOM 455 CD LYS A 29 4.501 -2.855 -8.229 1.00 1.08 C ATOM 456 CE LYS A 29 5.711 -1.994 -8.597 1.00 1.24 C ATOM 457 NZ LYS A 29 6.045 -2.072 -10.036 1.00 1.44 N ATOM 0 H LYS A 29 0.829 -0.545 -7.957 1.00 0.39 H new ATOM 0 HA LYS A 29 0.578 -2.735 -9.794 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.984 -2.442 -7.146 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.011 -3.910 -8.102 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.184 -2.659 -9.917 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.227 -1.249 -8.878 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.382 -2.869 -7.146 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.678 -3.883 -8.544 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.509 -0.957 -8.330 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.572 -2.313 -8.010 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.871 -1.472 -10.234 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.264 -3.057 -10.289 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.235 -1.742 -10.599 1.00 1.44 H new ATOM 471 N ILE A 30 -1.301 -2.727 -7.167 1.00 0.41 N ATOM 472 CA ILE A 30 -2.457 -3.398 -6.658 1.00 0.44 C ATOM 473 C ILE A 30 -3.551 -3.466 -7.668 1.00 0.45 C ATOM 474 O ILE A 30 -4.267 -4.460 -7.776 1.00 0.56 O ATOM 475 CB ILE A 30 -2.928 -2.973 -5.299 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.713 -3.077 -4.361 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.200 -3.730 -4.881 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.040 -2.531 -2.972 1.00 1.32 C ATOM 0 H ILE A 30 -1.134 -1.806 -6.762 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.112 -4.416 -6.475 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.268 -1.938 -5.269 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.400 -4.118 -4.281 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.875 -2.524 -4.784 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.513 -3.397 -3.891 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.995 -3.530 -5.599 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.995 -4.800 -4.856 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.163 -2.618 -2.331 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.329 -1.483 -3.052 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.862 -3.102 -2.541 1.00 1.32 H new ATOM 490 N GLN A 31 -3.563 -2.429 -8.525 1.00 0.41 N ATOM 491 CA GLN A 31 -4.458 -2.322 -9.635 1.00 0.48 C ATOM 492 C GLN A 31 -4.177 -3.394 -10.631 1.00 0.52 C ATOM 493 O GLN A 31 -5.061 -4.070 -11.153 1.00 0.66 O ATOM 494 CB GLN A 31 -4.445 -0.967 -10.362 1.00 0.52 C ATOM 495 CG GLN A 31 -5.599 -0.728 -11.338 1.00 0.70 C ATOM 496 CD GLN A 31 -5.507 0.655 -11.967 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.485 1.316 -11.796 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.519 1.088 -12.766 1.00 1.43 N ATOM 0 H GLN A 31 -2.926 -1.636 -8.442 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.450 -2.427 -9.195 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.455 -0.174 -9.614 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.506 -0.877 -10.909 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.582 -1.488 -12.119 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.549 -0.830 -10.814 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.354 0.515 -12.887 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.443 1.986 -13.244 1.00 1.43 H new ATOM 507 N ASP A 32 -2.919 -3.785 -10.905 1.00 0.50 N ATOM 508 CA ASP A 32 -2.518 -4.931 -11.660 1.00 0.60 C ATOM 509 C ASP A 32 -2.825 -6.210 -10.961 1.00 0.65 C ATOM 510 O ASP A 32 -3.451 -7.108 -11.523 1.00 0.81 O ATOM 511 CB ASP A 32 -1.016 -4.821 -11.972 1.00 0.67 C ATOM 512 CG ASP A 32 -0.479 -5.907 -12.894 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.017 -6.242 -13.982 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.621 -6.376 -12.496 1.00 1.55 O ATOM 0 H ASP A 32 -2.116 -3.253 -10.569 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.090 -4.948 -12.588 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.823 -3.849 -12.426 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.460 -4.851 -11.035 1.00 0.67 H new ATOM 519 N LYS A 33 -2.262 -6.418 -9.757 1.00 0.62 N ATOM 520 CA LYS A 33 -2.319 -7.633 -9.007 1.00 0.73 C ATOM 521 C LYS A 33 -3.716 -8.021 -8.661 1.00 0.69 C ATOM 522 O LYS A 33 -4.148 -9.098 -9.069 1.00 0.83 O ATOM 523 CB LYS A 33 -1.484 -7.525 -7.720 1.00 0.85 C ATOM 524 CG LYS A 33 -1.643 -8.686 -6.736 1.00 1.31 C ATOM 525 CD LYS A 33 -0.814 -9.922 -7.092 1.00 1.71 C ATOM 526 CE LYS A 33 0.690 -9.640 -7.062 1.00 2.26 C ATOM 527 NZ LYS A 33 1.534 -10.837 -7.282 1.00 2.62 N ATOM 0 H LYS A 33 -1.733 -5.689 -9.278 1.00 0.62 H new ATOM 0 HA LYS A 33 -1.902 -8.410 -9.647 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.432 -7.445 -7.995 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.751 -6.599 -7.210 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.360 -8.346 -5.740 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.695 -8.968 -6.689 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.045 -10.726 -6.393 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.096 -10.273 -8.085 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.925 -8.898 -7.825 1.00 2.26 H new ATOM 0 HE3 LYS A 33 0.947 -9.199 -6.099 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.537 -10.565 -7.247 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.340 -11.540 -6.540 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.318 -11.247 -8.213 1.00 2.62 H new ATOM 541 N GLU A 34 -4.531 -7.220 -7.952 1.00 0.63 N ATOM 542 CA GLU A 34 -5.810 -7.549 -7.402 1.00 0.67 C ATOM 543 C GLU A 34 -6.883 -7.124 -8.343 1.00 0.69 C ATOM 544 O GLU A 34 -7.812 -7.894 -8.583 1.00 0.95 O ATOM 545 CB GLU A 34 -5.952 -6.980 -5.980 1.00 0.73 C ATOM 546 CG GLU A 34 -5.019 -7.563 -4.917 1.00 0.83 C ATOM 547 CD GLU A 34 -5.275 -8.989 -4.450 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.378 -9.230 -3.892 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.365 -9.848 -4.597 1.00 1.37 O ATOM 0 H GLU A 34 -4.270 -6.256 -7.746 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.909 -8.629 -7.290 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.788 -5.903 -6.025 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.980 -7.132 -5.652 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.001 -7.515 -5.303 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.059 -6.913 -4.043 1.00 0.83 H new ATOM 556 N GLY A 35 -6.936 -5.837 -8.732 1.00 0.63 N ATOM 557 CA GLY A 35 -7.889 -5.356 -9.683 1.00 0.68 C ATOM 558 C GLY A 35 -8.590 -4.233 -8.998 1.00 0.76 C ATOM 559 O GLY A 35 -9.467 -3.610 -9.595 1.00 1.12 O ATOM 0 H GLY A 35 -6.305 -5.117 -8.379 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.398 -5.016 -10.595 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.589 -6.140 -9.971 1.00 0.68 H new ATOM 563 N ILE A 36 -8.199 -3.827 -7.776 1.00 0.70 N ATOM 564 CA ILE A 36 -8.814 -2.861 -6.920 1.00 0.76 C ATOM 565 C ILE A 36 -8.505 -1.532 -7.519 1.00 0.71 C ATOM 566 O ILE A 36 -7.331 -1.389 -7.856 1.00 0.73 O ATOM 567 CB ILE A 36 -8.365 -3.056 -5.502 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.485 -4.525 -5.061 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.076 -2.135 -4.497 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.831 -4.794 -3.706 1.00 1.16 C ATOM 0 H ILE A 36 -7.362 -4.220 -7.345 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.898 -2.961 -6.856 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.312 -2.773 -5.496 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.539 -4.799 -5.011 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.025 -5.164 -5.814 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.700 -2.333 -3.493 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.884 -1.094 -4.758 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.149 -2.324 -4.526 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.948 -5.847 -3.448 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.770 -4.549 -3.759 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.308 -4.179 -2.943 1.00 1.16 H new ATOM 582 N PRO A 37 -9.413 -0.631 -7.751 1.00 0.75 N ATOM 583 CA PRO A 37 -8.928 0.606 -8.290 1.00 0.79 C ATOM 584 C PRO A 37 -8.140 1.477 -7.374 1.00 0.75 C ATOM 585 O PRO A 37 -8.357 1.352 -6.169 1.00 0.75 O ATOM 586 CB PRO A 37 -10.197 1.336 -8.724 1.00 0.95 C ATOM 587 CG PRO A 37 -11.146 0.194 -9.118 1.00 1.02 C ATOM 588 CD PRO A 37 -10.769 -0.954 -8.168 1.00 0.85 C ATOM 0 HA PRO A 37 -8.212 0.382 -9.081 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.609 1.941 -7.916 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.008 2.008 -9.561 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.190 0.484 -8.998 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.013 -0.092 -10.161 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.447 -1.007 -7.316 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.813 -1.920 -8.671 1.00 0.85 H new ATOM 596 N PRO A 38 -7.251 2.343 -7.760 1.00 0.81 N ATOM 597 CA PRO A 38 -6.378 3.083 -6.896 1.00 0.85 C ATOM 598 C PRO A 38 -7.150 4.221 -6.324 1.00 0.89 C ATOM 599 O PRO A 38 -6.533 4.878 -5.488 1.00 0.99 O ATOM 600 CB PRO A 38 -5.196 3.486 -7.776 1.00 1.01 C ATOM 601 CG PRO A 38 -5.773 3.575 -9.198 1.00 1.25 C ATOM 602 CD PRO A 38 -6.936 2.570 -9.162 1.00 0.98 C ATOM 0 HA PRO A 38 -5.996 2.530 -6.038 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.776 4.441 -7.460 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.394 2.750 -7.721 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.117 4.582 -9.432 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.032 3.308 -9.952 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.803 2.962 -9.694 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.656 1.637 -9.652 1.00 0.98 H new ATOM 610 N ASP A 39 -8.412 4.554 -6.648 1.00 0.96 N ATOM 611 CA ASP A 39 -9.148 5.518 -5.891 1.00 1.11 C ATOM 612 C ASP A 39 -9.659 4.939 -4.617 1.00 1.00 C ATOM 613 O ASP A 39 -9.734 5.538 -3.545 1.00 1.14 O ATOM 614 CB ASP A 39 -10.314 6.027 -6.755 1.00 1.39 C ATOM 615 CG ASP A 39 -11.007 7.310 -6.316 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.595 8.427 -6.727 1.00 2.25 O ATOM 617 OD2 ASP A 39 -12.004 7.239 -5.549 1.00 2.23 O ATOM 0 H ASP A 39 -8.923 4.155 -7.435 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.487 6.343 -5.625 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.942 6.176 -7.769 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.065 5.239 -6.804 1.00 1.39 H new ATOM 622 N GLN A 40 -10.115 3.681 -4.752 1.00 0.87 N ATOM 623 CA GLN A 40 -10.685 2.862 -3.727 1.00 0.84 C ATOM 624 C GLN A 40 -9.839 2.549 -2.541 1.00 0.67 C ATOM 625 O GLN A 40 -10.316 2.395 -1.418 1.00 0.80 O ATOM 626 CB GLN A 40 -11.246 1.525 -4.242 1.00 0.95 C ATOM 627 CG GLN A 40 -12.289 0.982 -3.264 1.00 1.32 C ATOM 628 CD GLN A 40 -12.821 -0.383 -3.673 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.552 -1.380 -3.004 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.551 -0.480 -4.817 1.00 2.02 N ATOM 0 H GLN A 40 -10.082 3.199 -5.650 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.478 3.530 -3.390 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.696 1.665 -5.225 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.437 0.804 -4.361 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -11.848 0.913 -2.270 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.119 1.686 -3.196 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.764 0.358 -5.359 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -13.885 -1.390 -5.133 1.00 2.02 H new ATOM 639 N GLN A 41 -8.512 2.522 -2.759 1.00 0.56 N ATOM 640 CA GLN A 41 -7.563 2.202 -1.739 1.00 0.51 C ATOM 641 C GLN A 41 -7.067 3.359 -0.942 1.00 0.49 C ATOM 642 O GLN A 41 -7.010 4.514 -1.362 1.00 0.65 O ATOM 643 CB GLN A 41 -6.291 1.653 -2.406 1.00 0.67 C ATOM 644 CG GLN A 41 -6.612 0.467 -3.320 1.00 0.69 C ATOM 645 CD GLN A 41 -5.385 0.078 -4.132 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.295 -0.097 -3.592 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.549 -0.103 -5.470 1.00 0.61 N ATOM 0 H GLN A 41 -8.089 2.727 -3.664 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.095 1.513 -1.083 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.811 2.442 -2.985 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.580 1.343 -1.640 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.945 -0.382 -2.722 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.432 0.727 -3.989 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.463 0.048 -5.897 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.758 -0.390 -6.047 1.00 0.61 H new ATOM 656 N ARG A 42 -6.681 3.093 0.319 1.00 0.47 N ATOM 657 CA ARG A 42 -5.993 3.973 1.213 1.00 0.55 C ATOM 658 C ARG A 42 -4.964 3.061 1.784 1.00 0.46 C ATOM 659 O ARG A 42 -5.318 1.900 1.985 1.00 0.52 O ATOM 660 CB ARG A 42 -6.673 4.627 2.428 1.00 0.73 C ATOM 661 CG ARG A 42 -7.466 5.865 2.000 1.00 1.04 C ATOM 662 CD ARG A 42 -8.227 6.392 3.219 1.00 1.28 C ATOM 663 NE ARG A 42 -8.972 7.634 2.871 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.121 8.035 3.490 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.629 7.390 4.580 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.874 9.061 2.998 1.00 2.78 N ATOM 0 H ARG A 42 -6.866 2.186 0.747 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.740 4.848 0.615 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.339 3.910 2.908 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.921 4.907 3.165 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.795 6.631 1.611 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.160 5.613 1.198 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.922 5.633 3.578 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.529 6.595 4.031 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.601 8.221 2.124 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.147 6.576 4.961 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.491 7.722 5.013 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.582 9.547 2.150 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.729 9.342 3.478 1.00 2.78 H new ATOM 680 N LEU A 43 -3.688 3.405 2.027 1.00 0.46 N ATOM 681 CA LEU A 43 -2.639 2.583 2.547 1.00 0.42 C ATOM 682 C LEU A 43 -2.163 3.266 3.781 1.00 0.43 C ATOM 683 O LEU A 43 -1.854 4.455 3.730 1.00 0.55 O ATOM 684 CB LEU A 43 -1.447 2.354 1.603 1.00 0.55 C ATOM 685 CG LEU A 43 -1.689 1.380 0.437 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.662 1.505 -0.701 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.693 -0.051 1.000 1.00 1.12 C ATOM 0 H LEU A 43 -3.360 4.353 1.840 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.047 1.586 2.714 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.146 3.317 1.190 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.608 1.983 2.192 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.650 1.633 -0.012 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.899 0.786 -1.486 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.695 2.514 -1.111 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.337 1.303 -0.314 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.863 -0.760 0.190 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.732 -0.260 1.469 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.487 -0.148 1.740 1.00 1.12 H new ATOM 699 N ILE A 44 -2.094 2.518 4.897 1.00 0.42 N ATOM 700 CA ILE A 44 -1.686 2.986 6.185 1.00 0.46 C ATOM 701 C ILE A 44 -0.477 2.211 6.583 1.00 0.42 C ATOM 702 O ILE A 44 -0.484 1.032 6.233 1.00 0.53 O ATOM 703 CB ILE A 44 -2.757 2.637 7.177 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.102 3.208 6.699 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.465 3.036 8.634 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.339 4.718 6.652 1.00 1.27 C ATOM 0 H ILE A 44 -2.338 1.528 4.899 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.500 4.060 6.158 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.793 1.548 7.208 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.273 2.826 5.693 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.876 2.782 7.338 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.301 2.739 9.267 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.557 2.537 8.973 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.329 4.116 8.695 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.347 4.917 6.288 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.226 5.135 7.653 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.613 5.179 5.982 1.00 1.27 H new ATOM 718 N PHE A 45 0.557 2.822 7.188 1.00 0.42 N ATOM 719 CA PHE A 45 1.655 2.085 7.733 1.00 0.46 C ATOM 720 C PHE A 45 1.873 2.613 9.109 1.00 0.68 C ATOM 721 O PHE A 45 1.816 3.835 9.231 1.00 1.50 O ATOM 722 CB PHE A 45 2.820 2.130 6.730 1.00 0.56 C ATOM 723 CG PHE A 45 4.109 1.724 7.359 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.410 0.430 7.711 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.019 2.714 7.645 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.521 0.151 8.472 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.165 2.466 8.363 1.00 1.33 C ATOM 728 CZ PHE A 45 6.376 1.179 8.796 1.00 1.02 C ATOM 0 H PHE A 45 0.633 3.833 7.300 1.00 0.42 H new ATOM 0 HA PHE A 45 1.493 1.015 7.863 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.602 1.470 5.890 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.914 3.139 6.327 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.768 -0.376 7.387 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.828 3.718 7.295 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.719 -0.856 8.809 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.873 3.253 8.579 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.239 0.968 9.409 1.00 1.02 H new ATOM 738 N ALA A 46 1.886 1.702 10.100 1.00 0.81 N ATOM 739 CA ALA A 46 2.035 1.996 11.492 1.00 0.96 C ATOM 740 C ALA A 46 0.683 2.387 11.981 1.00 0.97 C ATOM 741 O ALA A 46 0.013 1.628 12.680 1.00 1.21 O ATOM 742 CB ALA A 46 3.137 3.001 11.867 1.00 1.20 C ATOM 0 H ALA A 46 1.787 0.703 9.918 1.00 0.81 H new ATOM 0 HA ALA A 46 2.406 1.103 11.996 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.150 3.140 12.948 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.104 2.620 11.538 1.00 1.20 H new ATOM 0 HB3 ALA A 46 2.939 3.956 11.381 1.00 1.20 H new ATOM 748 N GLY A 47 0.254 3.590 11.563 1.00 0.99 N ATOM 749 CA GLY A 47 -0.919 4.272 12.018 1.00 1.10 C ATOM 750 C GLY A 47 -1.272 5.478 11.220 1.00 1.03 C ATOM 751 O GLY A 47 -2.439 5.869 11.202 1.00 1.30 O ATOM 0 H GLY A 47 0.762 4.124 10.858 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.760 3.578 11.998 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.774 4.567 13.057 1.00 1.10 H new ATOM 755 N LYS A 48 -0.287 6.127 10.573 1.00 0.98 N ATOM 756 CA LYS A 48 -0.634 7.190 9.681 1.00 1.05 C ATOM 757 C LYS A 48 -0.980 6.794 8.288 1.00 0.84 C ATOM 758 O LYS A 48 -0.489 5.758 7.842 1.00 0.81 O ATOM 759 CB LYS A 48 0.598 8.109 9.633 1.00 1.42 C ATOM 760 CG LYS A 48 1.859 7.470 9.047 1.00 1.61 C ATOM 761 CD LYS A 48 3.111 8.317 9.282 1.00 1.87 C ATOM 762 CE LYS A 48 4.231 7.887 8.332 1.00 2.22 C ATOM 763 NZ LYS A 48 5.503 8.578 8.645 1.00 2.55 N ATOM 0 H LYS A 48 0.710 5.928 10.660 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.544 7.651 10.066 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.350 8.993 9.046 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.818 8.450 10.645 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.003 6.485 9.491 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.722 7.320 7.976 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.879 9.371 9.128 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.441 8.211 10.315 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.375 6.809 8.402 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.941 8.104 7.304 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.241 8.264 7.983 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.371 9.606 8.554 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.791 8.350 9.618 1.00 2.55 H new ATOM 777 N GLN A 49 -1.683 7.621 7.493 1.00 0.84 N ATOM 778 CA GLN A 49 -1.864 7.374 6.096 1.00 0.80 C ATOM 779 C GLN A 49 -0.883 7.934 5.125 1.00 0.72 C ATOM 780 O GLN A 49 -0.335 9.032 5.215 1.00 0.83 O ATOM 781 CB GLN A 49 -3.188 8.109 5.822 1.00 1.03 C ATOM 782 CG GLN A 49 -3.661 8.229 4.373 1.00 1.67 C ATOM 783 CD GLN A 49 -5.093 8.745 4.399 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.882 8.879 5.332 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.452 9.073 3.129 1.00 2.48 N ATOM 0 H GLN A 49 -2.133 8.474 7.825 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.785 6.298 5.942 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.972 7.605 6.387 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.100 9.117 6.228 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.018 8.910 3.815 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.611 7.262 3.872 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.787 8.956 2.365 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.387 9.436 2.941 1.00 2.48 H new ATOM 794 N LEU A 50 -0.486 7.132 4.121 1.00 0.69 N ATOM 795 CA LEU A 50 0.601 7.443 3.246 1.00 0.66 C ATOM 796 C LEU A 50 0.072 8.107 2.021 1.00 0.72 C ATOM 797 O LEU A 50 -0.805 7.630 1.304 1.00 0.90 O ATOM 798 CB LEU A 50 1.334 6.154 2.840 1.00 0.65 C ATOM 799 CG LEU A 50 1.767 5.168 3.939 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.776 4.152 3.378 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.589 5.911 5.004 1.00 0.74 C ATOM 0 H LEU A 50 -0.935 6.240 3.912 1.00 0.69 H new ATOM 0 HA LEU A 50 1.295 8.107 3.761 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.690 5.613 2.147 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.227 6.443 2.286 1.00 0.65 H new ATOM 0 HG LEU A 50 0.859 4.705 4.325 1.00 0.64 H new ATOM 0 HD11 LEU A 50 3.073 3.461 4.167 1.00 0.77 H new ATOM 0 HD12 LEU A 50 2.316 3.595 2.562 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.655 4.679 3.007 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.895 5.211 5.782 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.474 6.348 4.541 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.982 6.702 5.446 1.00 0.74 H new ATOM 813 N GLU A 51 0.660 9.277 1.709 1.00 0.70 N ATOM 814 CA GLU A 51 0.266 10.034 0.562 1.00 0.76 C ATOM 815 C GLU A 51 0.713 9.565 -0.779 1.00 0.77 C ATOM 816 O GLU A 51 1.634 8.756 -0.894 1.00 1.23 O ATOM 817 CB GLU A 51 0.718 11.500 0.674 1.00 0.88 C ATOM 818 CG GLU A 51 0.341 12.172 1.996 1.00 1.35 C ATOM 819 CD GLU A 51 0.751 13.636 2.063 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.974 13.823 1.820 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.009 14.580 2.410 1.00 1.94 O ATOM 0 H GLU A 51 1.411 9.699 2.254 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.815 9.899 0.593 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.800 11.545 0.552 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.280 12.067 -0.147 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.737 12.096 2.140 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.811 11.632 2.818 1.00 1.35 H new ATOM 828 N ASP A 52 -0.018 10.015 -1.815 1.00 0.66 N ATOM 829 CA ASP A 52 0.112 9.472 -3.131 1.00 0.65 C ATOM 830 C ASP A 52 1.370 9.564 -3.923 1.00 0.60 C ATOM 831 O ASP A 52 2.040 8.579 -4.233 1.00 0.62 O ATOM 832 CB ASP A 52 -0.956 10.052 -4.075 1.00 0.81 C ATOM 833 CG ASP A 52 -2.412 9.856 -3.676 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.720 8.875 -2.948 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.260 10.741 -3.967 1.00 1.44 O ATOM 0 H ASP A 52 -0.707 10.764 -1.738 1.00 0.66 H new ATOM 0 HA ASP A 52 0.036 8.423 -2.843 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.774 11.122 -4.176 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.813 9.610 -5.061 1.00 0.81 H new ATOM 840 N GLY A 53 1.844 10.791 -4.206 1.00 0.68 N ATOM 841 CA GLY A 53 3.044 11.073 -4.929 1.00 0.73 C ATOM 842 C GLY A 53 4.270 11.083 -4.081 1.00 0.72 C ATOM 843 O GLY A 53 5.203 11.771 -4.488 1.00 0.97 O ATOM 0 H GLY A 53 1.358 11.638 -3.911 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.165 10.330 -5.717 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.943 12.042 -5.417 1.00 0.73 H new ATOM 847 N ARG A 54 4.351 10.426 -2.909 1.00 0.64 N ATOM 848 CA ARG A 54 5.582 10.227 -2.209 1.00 0.63 C ATOM 849 C ARG A 54 6.099 8.863 -2.510 1.00 0.59 C ATOM 850 O ARG A 54 5.326 7.970 -2.858 1.00 0.62 O ATOM 851 CB ARG A 54 5.193 10.314 -0.724 1.00 0.69 C ATOM 852 CG ARG A 54 4.384 11.537 -0.285 1.00 0.82 C ATOM 853 CD ARG A 54 5.265 12.780 -0.132 1.00 1.18 C ATOM 854 NE ARG A 54 4.418 13.825 0.509 1.00 1.50 N ATOM 855 CZ ARG A 54 4.824 15.117 0.682 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.059 15.523 0.268 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.993 16.043 1.243 1.00 2.49 N ATOM 0 H ARG A 54 3.541 10.024 -2.437 1.00 0.64 H new ATOM 0 HA ARG A 54 6.351 10.949 -2.484 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.620 9.421 -0.472 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.108 10.284 -0.132 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.600 11.735 -1.016 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.889 11.324 0.663 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.140 12.562 0.480 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.630 13.118 -1.102 1.00 1.18 H new ATOM 0 HE ARG A 54 3.488 13.562 0.835 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.692 14.858 -0.177 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.349 16.491 0.403 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.055 15.773 1.539 1.00 2.49 H new ATOM 0 HH22 ARG A 54 4.310 17.005 1.366 1.00 2.49 H new ATOM 871 N THR A 55 7.414 8.590 -2.432 1.00 0.63 N ATOM 872 CA THR A 55 8.012 7.294 -2.525 1.00 0.61 C ATOM 873 C THR A 55 8.081 6.524 -1.251 1.00 0.59 C ATOM 874 O THR A 55 7.723 6.987 -0.169 1.00 0.64 O ATOM 875 CB THR A 55 9.333 7.262 -3.233 1.00 0.68 C ATOM 876 OG1 THR A 55 10.385 7.886 -2.512 1.00 0.75 O ATOM 877 CG2 THR A 55 9.271 8.053 -4.551 1.00 0.76 C ATOM 0 H THR A 55 8.106 9.326 -2.294 1.00 0.63 H new ATOM 0 HA THR A 55 7.292 6.774 -3.157 1.00 0.61 H new ATOM 0 HB THR A 55 9.530 6.198 -3.368 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.049 8.701 -2.083 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.242 8.014 -5.045 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.515 7.616 -5.203 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.012 9.091 -4.341 1.00 0.76 H new ATOM 885 N LEU A 56 8.602 5.299 -1.439 1.00 0.58 N ATOM 886 CA LEU A 56 8.946 4.333 -0.442 1.00 0.59 C ATOM 887 C LEU A 56 10.078 4.807 0.403 1.00 0.64 C ATOM 888 O LEU A 56 10.091 4.620 1.619 1.00 0.70 O ATOM 889 CB LEU A 56 9.295 2.990 -1.103 1.00 0.60 C ATOM 890 CG LEU A 56 8.110 2.326 -1.825 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.561 1.085 -2.613 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.916 2.104 -0.880 1.00 1.03 C ATOM 0 H LEU A 56 8.800 4.954 -2.378 1.00 0.58 H new ATOM 0 HA LEU A 56 8.081 4.194 0.207 1.00 0.59 H new ATOM 0 HB2 LEU A 56 10.102 3.147 -1.818 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.672 2.308 -0.341 1.00 0.60 H new ATOM 0 HG LEU A 56 7.729 3.014 -2.580 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.701 0.638 -3.112 1.00 1.05 H new ATOM 0 HD12 LEU A 56 9.302 1.376 -3.358 1.00 1.05 H new ATOM 0 HD13 LEU A 56 9.001 0.359 -1.929 1.00 1.05 H new ATOM 0 HD21 LEU A 56 6.100 1.633 -1.429 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.219 1.458 -0.056 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.581 3.063 -0.485 1.00 1.03 H new ATOM 904 N SER A 57 11.122 5.448 -0.154 1.00 0.68 N ATOM 905 CA SER A 57 12.292 6.014 0.443 1.00 0.75 C ATOM 906 C SER A 57 11.988 7.244 1.228 1.00 0.76 C ATOM 907 O SER A 57 12.681 7.492 2.213 1.00 0.84 O ATOM 908 CB SER A 57 13.458 6.309 -0.516 1.00 0.84 C ATOM 909 OG SER A 57 13.951 5.089 -1.051 1.00 1.19 O ATOM 0 H SER A 57 11.142 5.585 -1.165 1.00 0.68 H new ATOM 0 HA SER A 57 12.631 5.216 1.103 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.124 6.963 -1.321 1.00 0.84 H new ATOM 0 HB3 SER A 57 14.253 6.835 0.012 1.00 0.84 H new ATOM 0 HG SER A 57 14.693 5.276 -1.663 1.00 1.19 H new ATOM 915 N ASP A 58 10.915 7.999 0.935 1.00 0.75 N ATOM 916 CA ASP A 58 10.477 9.071 1.773 1.00 0.78 C ATOM 917 C ASP A 58 9.969 8.611 3.097 1.00 0.77 C ATOM 918 O ASP A 58 10.462 9.043 4.138 1.00 0.86 O ATOM 919 CB ASP A 58 9.356 9.787 1.001 1.00 0.83 C ATOM 920 CG ASP A 58 9.901 10.530 -0.210 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.811 11.389 -0.056 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.392 10.186 -1.310 1.00 1.86 O ATOM 0 H ASP A 58 10.342 7.863 0.102 1.00 0.75 H new ATOM 0 HA ASP A 58 11.320 9.726 1.994 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.612 9.059 0.678 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.848 10.489 1.662 1.00 0.83 H new ATOM 927 N TYR A 59 8.977 7.703 3.099 1.00 0.72 N ATOM 928 CA TYR A 59 8.420 7.028 4.230 1.00 0.73 C ATOM 929 C TYR A 59 9.162 5.918 4.890 1.00 0.76 C ATOM 930 O TYR A 59 8.697 5.260 5.819 1.00 0.89 O ATOM 931 CB TYR A 59 7.025 6.504 3.847 1.00 0.73 C ATOM 932 CG TYR A 59 5.947 7.484 3.537 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.594 8.346 4.548 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.284 7.618 2.339 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.574 9.251 4.377 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.293 8.550 2.145 1.00 0.70 C ATOM 937 CZ TYR A 59 3.921 9.382 3.174 1.00 0.74 C ATOM 938 OH TYR A 59 2.866 10.319 3.148 1.00 0.86 O ATOM 0 H TYR A 59 8.526 7.417 2.230 1.00 0.72 H new ATOM 0 HA TYR A 59 8.444 7.809 4.990 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.143 5.858 2.977 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.673 5.875 4.665 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.125 8.312 5.488 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.552 6.966 1.521 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.278 9.875 5.208 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.806 8.629 1.184 1.00 0.70 H new ATOM 0 HH TYR A 59 3.180 11.154 2.742 1.00 0.86 H new ATOM 948 N ASN A 60 10.395 5.627 4.437 1.00 0.74 N ATOM 949 CA ASN A 60 11.221 4.605 5.000 1.00 0.79 C ATOM 950 C ASN A 60 10.637 3.238 5.093 1.00 0.75 C ATOM 951 O ASN A 60 10.710 2.557 6.116 1.00 0.86 O ATOM 952 CB ASN A 60 11.845 5.058 6.332 1.00 0.95 C ATOM 953 CG ASN A 60 13.053 5.928 6.017 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.161 5.465 6.286 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.001 7.125 5.372 1.00 1.83 N ATOM 0 H ASN A 60 10.830 6.118 3.656 1.00 0.74 H new ATOM 0 HA ASN A 60 12.007 4.478 4.256 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.118 5.616 6.923 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.143 4.194 6.926 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.864 7.610 5.127 1.00 1.83 H new ATOM 0 HD22 ASN A 60 12.099 7.537 5.134 1.00 1.83 H new ATOM 962 N ILE A 61 10.021 2.803 3.979 1.00 0.67 N ATOM 963 CA ILE A 61 9.372 1.542 3.799 1.00 0.65 C ATOM 964 C ILE A 61 10.387 0.682 3.126 1.00 0.66 C ATOM 965 O ILE A 61 10.727 0.946 1.974 1.00 0.75 O ATOM 966 CB ILE A 61 8.103 1.661 3.009 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.970 2.297 3.833 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.735 0.344 2.304 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.067 3.131 2.925 1.00 0.82 C ATOM 0 H ILE A 61 9.974 3.380 3.139 1.00 0.67 H new ATOM 0 HA ILE A 61 9.051 1.114 4.748 1.00 0.65 H new ATOM 0 HB ILE A 61 8.277 2.364 2.195 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.386 1.519 4.325 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.389 2.925 4.619 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.809 0.477 1.744 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.535 0.061 1.620 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.599 -0.441 3.048 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.268 3.577 3.517 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.653 3.920 2.454 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.635 2.492 2.155 1.00 0.82 H new ATOM 981 N GLN A 62 11.039 -0.256 3.834 1.00 0.67 N ATOM 982 CA GLN A 62 12.133 -1.064 3.389 1.00 0.70 C ATOM 983 C GLN A 62 11.645 -2.444 3.112 1.00 0.62 C ATOM 984 O GLN A 62 10.471 -2.761 2.928 1.00 0.64 O ATOM 985 CB GLN A 62 13.245 -0.930 4.444 1.00 0.85 C ATOM 986 CG GLN A 62 13.463 0.480 4.995 1.00 1.27 C ATOM 987 CD GLN A 62 14.603 0.520 6.002 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.439 -0.013 7.098 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.637 1.357 5.717 1.00 2.16 N ATOM 0 H GLN A 62 10.779 -0.466 4.798 1.00 0.67 H new ATOM 0 HA GLN A 62 12.565 -0.743 2.441 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.014 -1.595 5.276 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.181 -1.279 4.007 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.679 1.163 4.173 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.546 0.832 5.469 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.719 1.769 4.787 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.331 1.573 6.433 1.00 2.16 H new ATOM 998 N LYS A 63 12.598 -3.350 2.830 1.00 0.64 N ATOM 999 CA LYS A 63 12.436 -4.737 2.523 1.00 0.62 C ATOM 1000 C LYS A 63 11.644 -5.471 3.550 1.00 0.59 C ATOM 1001 O LYS A 63 11.761 -5.211 4.747 1.00 0.66 O ATOM 1002 CB LYS A 63 13.817 -5.402 2.395 1.00 0.74 C ATOM 1003 CG LYS A 63 14.733 -5.067 3.574 1.00 0.89 C ATOM 1004 CD LYS A 63 16.066 -5.814 3.502 1.00 1.11 C ATOM 1005 CE LYS A 63 17.085 -5.531 2.398 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.423 -4.096 2.534 1.00 2.12 N ATOM 0 H LYS A 63 13.582 -3.080 2.816 1.00 0.64 H new ATOM 0 HA LYS A 63 11.887 -4.789 1.583 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.693 -6.483 2.330 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.289 -5.079 1.467 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.921 -3.993 3.592 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.228 -5.318 4.507 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.574 -5.646 4.452 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.830 -6.877 3.450 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.971 -6.156 2.511 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.668 -5.745 1.414 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.191 -3.856 1.875 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.586 -3.520 2.314 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.730 -3.902 3.509 1.00 2.12 H new ATOM 1020 N GLU A 64 10.754 -6.391 3.135 1.00 0.57 N ATOM 1021 CA GLU A 64 9.856 -7.224 3.871 1.00 0.58 C ATOM 1022 C GLU A 64 8.874 -6.468 4.700 1.00 0.56 C ATOM 1023 O GLU A 64 8.358 -7.029 5.666 1.00 0.70 O ATOM 1024 CB GLU A 64 10.524 -8.440 4.534 1.00 0.72 C ATOM 1025 CG GLU A 64 11.369 -9.192 3.504 1.00 0.96 C ATOM 1026 CD GLU A 64 11.970 -10.462 4.088 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.989 -10.417 4.827 1.00 1.71 O ATOM 1028 OE2 GLU A 64 11.480 -11.575 3.755 1.00 1.69 O ATOM 0 H GLU A 64 10.656 -6.571 2.136 1.00 0.57 H new ATOM 0 HA GLU A 64 9.217 -7.697 3.125 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.151 -8.115 5.364 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.764 -9.103 4.949 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.752 -9.445 2.642 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.168 -8.543 3.145 1.00 0.96 H new ATOM 1035 N SER A 65 8.631 -5.197 4.338 1.00 0.51 N ATOM 1036 CA SER A 65 7.750 -4.390 5.124 1.00 0.51 C ATOM 1037 C SER A 65 6.304 -4.462 4.772 1.00 0.43 C ATOM 1038 O SER A 65 6.017 -4.647 3.590 1.00 0.50 O ATOM 1039 CB SER A 65 8.126 -2.907 5.281 1.00 0.65 C ATOM 1040 OG SER A 65 7.798 -2.271 6.507 1.00 1.04 O ATOM 0 H SER A 65 9.033 -4.736 3.522 1.00 0.51 H new ATOM 0 HA SER A 65 7.904 -4.883 6.084 1.00 0.51 H new ATOM 0 HB2 SER A 65 9.202 -2.816 5.133 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.645 -2.352 4.476 1.00 0.65 H new ATOM 0 HG SER A 65 8.091 -1.336 6.479 1.00 1.04 H new ATOM 1046 N THR A 66 5.396 -4.409 5.762 1.00 0.45 N ATOM 1047 CA THR A 66 4.001 -4.646 5.559 1.00 0.45 C ATOM 1048 C THR A 66 3.193 -3.395 5.625 1.00 0.43 C ATOM 1049 O THR A 66 3.191 -2.729 6.659 1.00 0.58 O ATOM 1050 CB THR A 66 3.413 -5.586 6.568 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.952 -6.889 6.397 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.909 -5.754 6.293 1.00 0.78 C ATOM 0 H THR A 66 5.638 -4.196 6.730 1.00 0.45 H new ATOM 0 HA THR A 66 3.953 -5.084 4.562 1.00 0.45 H new ATOM 0 HB THR A 66 3.623 -5.179 7.557 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.562 -7.494 7.062 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.479 -6.437 7.026 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.415 -4.785 6.367 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.765 -6.159 5.291 1.00 0.78 H new ATOM 1060 N LEU A 67 2.450 -3.020 4.569 1.00 0.38 N ATOM 1061 CA LEU A 67 1.543 -1.916 4.613 1.00 0.38 C ATOM 1062 C LEU A 67 0.198 -2.479 4.920 1.00 0.37 C ATOM 1063 O LEU A 67 -0.014 -3.685 4.810 1.00 0.50 O ATOM 1064 CB LEU A 67 1.486 -1.166 3.272 1.00 0.46 C ATOM 1065 CG LEU A 67 2.837 -0.799 2.637 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.705 -0.140 1.254 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.724 0.082 3.534 1.00 1.31 C ATOM 0 H LEU A 67 2.480 -3.493 3.666 1.00 0.38 H new ATOM 0 HA LEU A 67 1.873 -1.200 5.366 1.00 0.38 H new ATOM 0 HB2 LEU A 67 0.929 -1.777 2.562 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.916 -0.248 3.418 1.00 0.46 H new ATOM 0 HG LEU A 67 3.328 -1.764 2.515 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.697 0.092 0.865 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.199 -0.823 0.572 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.126 0.779 1.343 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.660 0.300 3.019 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.206 1.015 3.754 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.936 -0.444 4.465 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.776 -1.646 5.325 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.116 -2.008 5.669 1.00 0.37 C ATOM 1081 C HIS A 68 -3.088 -1.398 4.718 1.00 0.35 C ATOM 1082 O HIS A 68 -3.173 -0.172 4.650 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.462 -1.538 7.093 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.339 -1.420 8.078 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.336 -2.358 8.228 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -0.966 -0.466 8.974 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.557 -1.967 9.176 1.00 1.41 C ATOM 1088 NE2 HIS A 68 0.191 -0.792 9.654 1.00 1.51 N ATOM 0 H HIS A 68 -0.614 -0.643 5.419 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.183 -3.095 5.617 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.945 -0.564 7.017 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.198 -2.228 7.505 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.274 -3.228 7.698 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -1.516 0.449 9.136 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.426 -2.528 9.488 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.845 -2.195 3.944 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.810 -1.709 3.006 1.00 0.38 C ATOM 1098 C LEU A 69 -6.179 -1.606 3.584 1.00 0.41 C ATOM 1099 O LEU A 69 -6.760 -2.541 4.132 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.807 -2.672 1.807 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.715 -2.402 0.595 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.372 -1.101 -0.148 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.611 -3.648 -0.301 1.00 1.14 C ATOM 0 H LEU A 69 -3.784 -3.213 3.971 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.536 -0.697 2.708 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.783 -2.725 1.438 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.061 -3.662 2.187 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.743 -2.240 0.919 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.051 -0.973 -0.991 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.475 -0.256 0.532 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.346 -1.150 -0.513 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.238 -3.515 -1.183 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.575 -3.789 -0.610 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.946 -4.524 0.254 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.783 -0.407 3.485 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.110 -0.172 3.962 1.00 0.56 C ATOM 1117 C VAL A 70 -8.814 0.248 2.717 1.00 0.55 C ATOM 1118 O VAL A 70 -8.364 1.155 2.019 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.103 0.965 4.941 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.467 1.614 5.228 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.444 0.661 6.298 1.00 0.97 C ATOM 0 H VAL A 70 -6.342 0.412 3.067 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.560 -1.027 4.467 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.487 1.674 4.388 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.341 2.422 5.948 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.882 2.014 4.303 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.147 0.866 5.637 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.491 1.547 6.932 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.971 -0.161 6.783 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.402 0.381 6.142 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.927 -0.444 2.415 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.742 -0.152 1.276 1.00 0.84 C ATOM 1133 C LEU A 71 -11.982 0.607 1.605 1.00 0.85 C ATOM 1134 O LEU A 71 -12.548 0.637 2.697 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.142 -1.435 0.529 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.048 -2.219 -0.217 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.715 -3.345 -1.024 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.182 -1.305 -1.099 1.00 2.78 C ATOM 0 H LEU A 71 -10.269 -1.225 2.975 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.119 0.479 0.643 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.600 -2.110 1.251 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.913 -1.171 -0.195 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.362 -2.658 0.507 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.952 -3.910 -1.559 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.251 -4.010 -0.347 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.416 -2.914 -1.739 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.423 -1.901 -1.606 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.811 -0.812 -1.840 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.696 -0.553 -0.477 1.00 2.78 H new