USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 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 7 THR OG1 : rot 124:sc= 1.08 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.887 USER MOD Single : A 1 MET CE :methyl -156:sc= 0 (180deg=-0.473) USER MOD Single : A 1 MET N :NH3+ 149:sc= 1.26 (180deg=1.16) USER MOD Single : A 2 GLN : amide:sc= -0.0182 X(o=-0.018,f=-0.02) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.069 (180deg=-0.54) USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= 1.29 (180deg=1.13) 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= -0.0324 USER MOD Single : A 25 ASN : amide:sc= -0.0308 K(o=-0.031,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 1.32 (180deg=1.27) USER MOD Single : A 29 LYS NZ :NH3+ 158:sc= 0.0793 (180deg=0.0111) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.107 K(o=-0.11,f=-2.2!) USER MOD Single : A 41 GLN : amide:sc= 1.25 K(o=1.3,f=-3.9!) 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) USER MOD Single : A 55 THR OG1 : rot -50:sc= 0.61 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.818 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 170:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.146 -6.461 -4.941 1.00 9.67 N ATOM 2 CA MET A 1 11.900 -6.984 -3.577 1.00 10.38 C ATOM 3 C MET A 1 10.430 -7.514 -3.330 1.00 9.62 C ATOM 4 O MET A 1 9.530 -7.362 -4.133 1.00 9.62 O ATOM 5 CB MET A 1 12.193 -5.903 -2.457 1.00 13.77 C ATOM 6 CG MET A 1 11.414 -4.666 -2.424 1.00 16.29 C ATOM 7 SD MET A 1 12.018 -3.442 -1.303 1.00 17.17 S ATOM 8 CE MET A 1 10.760 -2.129 -1.685 1.00 16.11 C ATOM 0 H1 MET A 1 12.858 -5.704 -4.899 1.00 9.67 H new ATOM 0 H2 MET A 1 12.493 -7.229 -5.550 1.00 9.67 H new ATOM 0 H3 MET A 1 11.260 -6.082 -5.332 1.00 9.67 H new ATOM 0 HA MET A 1 12.592 -7.823 -3.508 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.068 -6.392 -1.491 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.244 -5.624 -2.540 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.391 -4.240 -3.427 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.385 -4.908 -2.157 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.168 -1.150 -1.434 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.514 -2.158 -2.747 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.858 -2.307 -1.099 1.00 16.11 H new ATOM 20 N GLN A 2 10.230 -8.122 -2.130 1.00 9.27 N ATOM 21 CA GLN A 2 8.912 -8.505 -1.657 1.00 9.07 C ATOM 22 C GLN A 2 8.522 -7.676 -0.446 1.00 8.72 C ATOM 23 O GLN A 2 9.379 -7.298 0.377 1.00 8.22 O ATOM 24 CB GLN A 2 8.993 -9.910 -1.106 1.00 14.46 C ATOM 25 CG GLN A 2 7.633 -10.653 -0.847 1.00 17.01 C ATOM 26 CD GLN A 2 7.751 -12.149 -0.534 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.416 -13.073 -1.313 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.323 -12.409 0.656 1.00 19.49 N ATOM 0 H GLN A 2 10.985 -8.350 -1.483 1.00 9.27 H new ATOM 0 HA GLN A 2 8.214 -8.386 -2.486 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.582 -10.512 -1.798 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.544 -9.874 -0.166 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.124 -10.164 -0.016 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.999 -10.532 -1.725 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.587 -11.641 1.273 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.492 -13.374 0.941 1.00 19.49 H new ATOM 37 N ILE A 3 7.206 -7.322 -0.420 1.00 5.87 N ATOM 38 CA ILE A 3 6.596 -6.623 0.735 1.00 5.07 C ATOM 39 C ILE A 3 5.247 -7.355 1.002 1.00 4.01 C ATOM 40 O ILE A 3 4.841 -8.272 0.288 1.00 4.61 O ATOM 41 CB ILE A 3 6.405 -5.114 0.645 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.366 -4.773 -0.417 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.803 -4.596 0.408 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.179 -3.255 -0.549 1.00 10.83 C ATOM 0 H ILE A 3 6.556 -7.510 -1.183 1.00 5.87 H new ATOM 0 HA ILE A 3 7.310 -6.683 1.557 1.00 5.07 H new ATOM 0 HB ILE A 3 5.991 -4.640 1.535 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.674 -5.188 -1.377 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.414 -5.238 -0.160 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.780 -3.509 0.327 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.444 -4.884 1.241 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.196 -5.020 -0.516 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.432 -3.046 -1.314 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.846 -2.845 0.405 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.126 -2.795 -0.831 1.00 10.83 H new ATOM 56 N PHE A 4 4.670 -6.975 2.157 1.00 4.55 N ATOM 57 CA PHE A 4 3.525 -7.611 2.769 1.00 4.68 C ATOM 58 C PHE A 4 2.428 -6.536 3.143 1.00 5.30 C ATOM 59 O PHE A 4 2.689 -5.469 3.692 1.00 5.58 O ATOM 60 CB PHE A 4 3.848 -8.412 4.046 1.00 4.83 C ATOM 61 CG PHE A 4 4.910 -9.413 3.905 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.708 -10.547 3.044 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.003 -9.357 4.681 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.668 -11.495 2.932 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.916 -10.420 4.644 1.00 10.61 C ATOM 66 CZ PHE A 4 6.816 -11.438 3.740 1.00 8.90 C ATOM 0 H PHE A 4 5.015 -6.183 2.699 1.00 4.55 H new ATOM 0 HA PHE A 4 3.165 -8.314 2.018 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.133 -7.712 4.832 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.940 -8.914 4.380 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.789 -10.643 2.486 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.177 -8.507 5.324 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.551 -12.298 2.219 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.728 -10.434 5.356 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.597 -12.178 3.649 1.00 8.90 H new ATOM 76 N VAL A 5 1.156 -6.748 2.773 1.00 4.44 N ATOM 77 CA VAL A 5 0.065 -5.803 2.979 1.00 3.87 C ATOM 78 C VAL A 5 -1.019 -6.424 3.905 1.00 4.93 C ATOM 79 O VAL A 5 -1.706 -7.357 3.565 1.00 6.84 O ATOM 80 CB VAL A 5 -0.534 -5.220 1.688 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.930 -4.735 1.967 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.385 -4.109 1.253 1.00 9.13 C ATOM 0 H VAL A 5 0.857 -7.607 2.310 1.00 4.44 H new ATOM 0 HA VAL A 5 0.503 -4.938 3.477 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.611 -5.958 0.890 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.360 -4.320 1.055 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.543 -5.568 2.311 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.900 -3.964 2.737 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.004 -3.659 0.336 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.436 -3.351 2.035 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.382 -4.511 1.072 1.00 9.13 H new ATOM 92 N LYS A 6 -1.151 -5.868 5.121 1.00 6.04 N ATOM 93 CA LYS A 6 -1.934 -6.356 6.240 1.00 6.12 C ATOM 94 C LYS A 6 -3.285 -5.636 6.422 1.00 6.57 C ATOM 95 O LYS A 6 -3.322 -4.506 6.832 1.00 5.76 O ATOM 96 CB LYS A 6 -1.105 -6.244 7.547 1.00 7.45 C ATOM 97 CG LYS A 6 -1.483 -7.280 8.619 1.00 11.12 C ATOM 98 CD LYS A 6 -0.761 -7.000 9.883 1.00 14.54 C ATOM 99 CE LYS A 6 -1.227 -7.946 10.980 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.092 -9.311 10.583 1.00 20.55 N ATOM 0 H LYS A 6 -0.671 -4.998 5.352 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.169 -7.396 6.016 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.048 -6.356 7.305 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.233 -5.244 7.962 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.559 -7.256 8.794 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.239 -8.283 8.267 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.312 -7.112 9.729 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.933 -5.967 10.187 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.646 -7.770 11.885 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.269 -7.738 11.224 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.137 -9.923 11.423 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.863 -9.561 9.931 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.178 -9.445 10.106 1.00 20.55 H new ATOM 114 N THR A 7 -4.308 -6.293 5.873 1.00 7.41 N ATOM 115 CA THR A 7 -5.684 -6.018 5.792 1.00 7.48 C ATOM 116 C THR A 7 -6.432 -6.099 7.082 1.00 8.75 C ATOM 117 O THR A 7 -6.081 -6.796 8.071 1.00 8.58 O ATOM 118 CB THR A 7 -6.259 -6.909 4.703 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.079 -8.275 5.103 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.493 -6.787 3.404 1.00 9.17 C ATOM 0 H THR A 7 -4.116 -7.178 5.404 1.00 7.41 H new ATOM 0 HA THR A 7 -5.810 -4.966 5.534 1.00 7.48 H new ATOM 0 HB THR A 7 -7.299 -6.615 4.562 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.945 -8.733 5.103 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.940 -7.441 2.655 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.532 -5.755 3.054 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.455 -7.076 3.565 1.00 9.17 H new ATOM 128 N LEU A 8 -7.541 -5.400 7.102 1.00 9.84 N ATOM 129 CA LEU A 8 -8.468 -5.292 8.244 1.00 14.15 C ATOM 130 C LEU A 8 -9.170 -6.642 8.413 1.00 17.37 C ATOM 131 O LEU A 8 -9.561 -7.024 9.492 1.00 17.01 O ATOM 132 CB LEU A 8 -9.554 -4.177 8.158 1.00 16.63 C ATOM 133 CG LEU A 8 -8.947 -2.695 8.107 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.860 -1.641 7.490 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.594 -2.156 9.497 1.00 18.59 C ATOM 0 H LEU A 8 -7.852 -4.860 6.295 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.846 -5.009 9.093 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.163 -4.342 7.269 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.217 -4.260 9.019 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.068 -2.834 7.478 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.359 -0.673 7.502 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.091 -1.917 6.461 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.784 -1.578 8.065 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.187 -1.149 9.404 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.491 -2.129 10.115 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.852 -2.806 9.962 1.00 18.59 H new ATOM 147 N THR A 9 -9.262 -7.469 7.330 1.00 18.33 N ATOM 148 CA THR A 9 -9.729 -8.816 7.196 1.00 19.24 C ATOM 149 C THR A 9 -8.940 -9.807 7.992 1.00 19.48 C ATOM 150 O THR A 9 -9.560 -10.654 8.607 1.00 23.14 O ATOM 151 CB THR A 9 -9.903 -9.235 5.747 1.00 18.97 C ATOM 152 OG1 THR A 9 -8.676 -9.350 5.015 1.00 20.24 O ATOM 153 CG2 THR A 9 -10.684 -8.206 5.000 1.00 19.70 C ATOM 0 H THR A 9 -8.958 -7.121 6.421 1.00 18.33 H new ATOM 0 HA THR A 9 -10.725 -8.819 7.639 1.00 19.24 H new ATOM 0 HB THR A 9 -10.394 -10.206 5.809 1.00 18.97 H new ATOM 0 HG1 THR A 9 -8.869 -9.624 4.094 1.00 20.24 H new ATOM 0 HG21 THR A 9 -10.801 -8.520 3.963 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.667 -8.092 5.457 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.156 -7.253 5.033 1.00 19.70 H new ATOM 161 N GLY A 10 -7.615 -9.641 7.971 1.00 19.43 N ATOM 162 CA GLY A 10 -6.655 -10.409 8.771 1.00 18.74 C ATOM 163 C GLY A 10 -5.952 -11.377 7.868 1.00 17.62 C ATOM 164 O GLY A 10 -4.925 -11.997 8.275 1.00 19.74 O ATOM 0 H GLY A 10 -7.165 -8.945 7.377 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.935 -9.741 9.244 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.169 -10.942 9.571 1.00 18.74 H new ATOM 168 N LYS A 11 -6.415 -11.455 6.587 1.00 13.56 N ATOM 169 CA LYS A 11 -5.782 -12.404 5.632 1.00 11.91 C ATOM 170 C LYS A 11 -4.369 -12.167 5.271 1.00 10.18 C ATOM 171 O LYS A 11 -3.596 -13.120 5.276 1.00 9.10 O ATOM 172 CB LYS A 11 -6.557 -12.334 4.282 1.00 13.43 C ATOM 173 CG LYS A 11 -6.375 -13.539 3.355 1.00 16.69 C ATOM 174 CD LYS A 11 -7.105 -13.512 2.002 1.00 17.92 C ATOM 175 CE LYS A 11 -6.895 -12.269 1.227 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.402 -12.542 -0.154 1.00 21.93 N ATOM 0 H LYS A 11 -7.184 -10.902 6.209 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.820 -13.356 6.161 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.619 -12.221 4.498 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.243 -11.437 3.749 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.309 -13.655 3.159 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.699 -14.430 3.894 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.772 -14.361 1.405 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.173 -13.644 2.175 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.430 -11.434 1.679 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.840 -11.998 1.207 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.739 -11.656 -0.582 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.634 -12.936 -0.734 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.186 -13.224 -0.108 1.00 21.93 H new ATOM 190 N THR A 12 -3.968 -10.846 5.011 1.00 9.63 N ATOM 191 CA THR A 12 -2.632 -10.416 4.501 1.00 9.85 C ATOM 192 C THR A 12 -2.405 -10.862 2.985 1.00 11.66 C ATOM 193 O THR A 12 -2.607 -12.014 2.628 1.00 12.33 O ATOM 194 CB THR A 12 -1.436 -10.918 5.305 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.666 -10.663 6.673 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.147 -10.177 4.931 1.00 9.63 C ATOM 0 H THR A 12 -4.596 -10.057 5.162 1.00 9.63 H new ATOM 0 HA THR A 12 -2.670 -9.331 4.599 1.00 9.85 H new ATOM 0 HB THR A 12 -1.323 -11.981 5.092 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.903 -10.984 7.198 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.681 -10.564 5.526 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.065 -10.328 3.872 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.269 -9.112 5.129 1.00 9.63 H new ATOM 204 N ILE A 13 -1.878 -9.953 2.173 1.00 10.42 N ATOM 205 CA ILE A 13 -1.512 -10.221 0.783 1.00 11.84 C ATOM 206 C ILE A 13 -0.062 -9.939 0.571 1.00 10.55 C ATOM 207 O ILE A 13 0.482 -8.990 1.145 1.00 11.92 O ATOM 208 CB ILE A 13 -2.522 -9.511 -0.208 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.450 -7.938 -0.132 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.931 -10.049 0.056 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.354 -7.342 -1.317 1.00 16.46 C ATOM 0 H ILE A 13 -1.689 -8.994 2.464 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.620 -11.280 0.547 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.236 -9.750 -1.232 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.809 -7.586 0.835 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.419 -7.598 -0.232 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.637 -9.568 -0.621 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.946 -11.126 -0.110 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.214 -9.837 1.087 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.321 -6.253 -1.287 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.972 -7.690 -2.277 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.384 -7.678 -1.193 1.00 16.46 H new ATOM 223 N THR A 14 0.657 -10.803 -0.208 1.00 9.39 N ATOM 224 CA THR A 14 2.117 -10.694 -0.492 1.00 9.63 C ATOM 225 C THR A 14 2.221 -10.093 -1.842 1.00 11.20 C ATOM 226 O THR A 14 1.488 -10.512 -2.716 1.00 11.63 O ATOM 227 CB THR A 14 2.866 -11.983 -0.497 1.00 10.38 C ATOM 228 OG1 THR A 14 2.684 -12.744 0.674 1.00 16.30 O ATOM 229 CG2 THR A 14 4.400 -11.906 -0.599 1.00 11.66 C ATOM 0 H THR A 14 0.227 -11.608 -0.663 1.00 9.39 H new ATOM 0 HA THR A 14 2.566 -10.106 0.308 1.00 9.63 H new ATOM 0 HB THR A 14 2.438 -12.422 -1.398 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.199 -13.575 0.607 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.816 -12.913 -0.592 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.678 -11.405 -1.526 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.793 -11.345 0.249 1.00 11.66 H new ATOM 237 N LEU A 15 3.078 -9.101 -1.944 1.00 8.29 N ATOM 238 CA LEU A 15 3.289 -8.296 -3.096 1.00 9.03 C ATOM 239 C LEU A 15 4.781 -8.323 -3.528 1.00 8.59 C ATOM 240 O LEU A 15 5.667 -8.464 -2.724 1.00 7.79 O ATOM 241 CB LEU A 15 2.931 -6.850 -2.839 1.00 11.08 C ATOM 242 CG LEU A 15 1.481 -6.613 -2.558 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.169 -5.141 -2.334 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.436 -7.329 -3.490 1.00 15.27 C ATOM 0 H LEU A 15 3.678 -8.829 -1.166 1.00 8.29 H new ATOM 0 HA LEU A 15 2.650 -8.710 -3.876 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.516 -6.488 -1.994 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.222 -6.257 -3.706 1.00 11.08 H new ATOM 0 HG LEU A 15 1.332 -7.140 -1.615 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.104 -5.021 -2.134 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.742 -4.773 -1.483 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.437 -4.573 -3.225 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.574 -7.068 -3.172 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.587 -7.007 -4.520 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.570 -8.409 -3.424 1.00 15.27 H new ATOM 256 N GLU A 16 5.006 -8.047 -4.846 1.00 11.04 N ATOM 257 CA GLU A 16 6.313 -7.971 -5.463 1.00 11.50 C ATOM 258 C GLU A 16 6.533 -6.550 -6.067 1.00 10.13 C ATOM 259 O GLU A 16 5.725 -6.018 -6.820 1.00 9.83 O ATOM 260 CB GLU A 16 6.361 -8.956 -6.642 1.00 17.22 C ATOM 261 CG GLU A 16 7.618 -8.946 -7.499 1.00 23.33 C ATOM 262 CD GLU A 16 7.702 -10.023 -8.558 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.848 -11.208 -8.238 1.00 28.90 O ATOM 264 OE2 GLU A 16 7.498 -9.688 -9.773 1.00 28.86 O ATOM 0 H GLU A 16 4.246 -7.871 -5.503 1.00 11.04 H new ATOM 0 HA GLU A 16 7.069 -8.196 -4.710 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.228 -9.963 -6.248 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.508 -8.752 -7.289 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.693 -7.975 -7.989 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.483 -9.040 -6.843 1.00 23.33 H new ATOM 271 N VAL A 17 7.656 -5.904 -5.713 1.00 8.99 N ATOM 272 CA VAL A 17 7.739 -4.357 -5.917 1.00 8.85 C ATOM 273 C VAL A 17 9.213 -4.013 -6.062 1.00 8.04 C ATOM 274 O VAL A 17 10.097 -4.864 -5.818 1.00 8.99 O ATOM 275 CB VAL A 17 7.221 -3.582 -4.685 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.648 -3.696 -4.464 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.814 -4.065 -3.363 1.00 10.54 C ATOM 0 H VAL A 17 8.485 -6.341 -5.311 1.00 8.99 H new ATOM 0 HA VAL A 17 7.135 -4.085 -6.783 1.00 8.85 H new ATOM 0 HB VAL A 17 7.524 -2.562 -4.922 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.362 -3.125 -3.580 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.128 -3.299 -5.336 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.375 -4.742 -4.324 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.404 -3.475 -2.543 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.564 -5.115 -3.214 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.898 -3.950 -3.387 1.00 10.54 H new ATOM 287 N GLU A 18 9.507 -2.730 -6.408 1.00 7.29 N ATOM 288 CA GLU A 18 10.864 -2.233 -6.175 1.00 7.08 C ATOM 289 C GLU A 18 10.885 -0.966 -5.325 1.00 6.45 C ATOM 290 O GLU A 18 9.841 -0.293 -5.185 1.00 5.28 O ATOM 291 CB GLU A 18 11.482 -1.903 -7.587 1.00 10.28 C ATOM 292 CG GLU A 18 11.795 -3.089 -8.449 1.00 12.65 C ATOM 293 CD GLU A 18 12.887 -3.965 -7.837 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.931 -3.423 -7.366 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.737 -5.224 -7.796 1.00 18.17 O ATOM 0 H GLU A 18 8.856 -2.065 -6.825 1.00 7.29 H new ATOM 0 HA GLU A 18 11.429 -2.992 -5.635 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.788 -1.258 -8.126 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.399 -1.332 -7.438 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.892 -3.682 -8.593 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.113 -2.748 -9.434 1.00 12.65 H new ATOM 302 N PRO A 19 11.944 -0.527 -4.761 1.00 7.24 N ATOM 303 CA PRO A 19 11.977 0.805 -3.998 1.00 7.07 C ATOM 304 C PRO A 19 11.451 2.038 -4.733 1.00 6.65 C ATOM 305 O PRO A 19 11.160 3.026 -4.089 1.00 6.37 O ATOM 306 CB PRO A 19 13.374 1.001 -3.549 1.00 7.61 C ATOM 307 CG PRO A 19 13.927 -0.474 -3.483 1.00 8.16 C ATOM 308 CD PRO A 19 13.213 -1.252 -4.617 1.00 7.49 C ATOM 0 HA PRO A 19 11.270 0.718 -3.173 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.942 1.615 -4.248 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.422 1.495 -2.579 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.008 -0.491 -3.620 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.721 -0.924 -2.512 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.792 -1.242 -5.541 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.054 -2.297 -4.352 1.00 7.49 H new ATOM 316 N SER A 20 11.537 2.051 -6.046 1.00 6.80 N ATOM 317 CA SER A 20 11.176 3.183 -6.863 1.00 6.28 C ATOM 318 C SER A 20 9.759 3.006 -7.398 1.00 8.45 C ATOM 319 O SER A 20 9.335 3.862 -8.162 1.00 7.26 O ATOM 320 CB SER A 20 12.131 3.381 -8.081 1.00 8.57 C ATOM 321 OG SER A 20 12.481 2.173 -8.805 1.00 11.13 O ATOM 0 H SER A 20 11.869 1.252 -6.586 1.00 6.80 H new ATOM 0 HA SER A 20 11.252 4.061 -6.222 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.664 4.078 -8.777 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.049 3.851 -7.728 1.00 8.57 H new ATOM 0 HG SER A 20 13.079 2.399 -9.548 1.00 11.13 H new ATOM 327 N ASP A 21 9.035 1.877 -7.052 1.00 7.50 N ATOM 328 CA ASP A 21 7.595 1.807 -7.273 1.00 7.70 C ATOM 329 C ASP A 21 6.924 2.900 -6.404 1.00 7.08 C ATOM 330 O ASP A 21 7.331 3.120 -5.230 1.00 8.11 O ATOM 331 CB ASP A 21 6.894 0.446 -7.130 1.00 11.00 C ATOM 332 CG ASP A 21 7.263 -0.431 -8.267 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.062 -0.075 -9.483 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.611 -1.580 -7.898 1.00 18.03 O ATOM 0 H ASP A 21 9.442 1.041 -6.632 1.00 7.50 H new ATOM 0 HA ASP A 21 7.465 1.982 -8.341 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.180 -0.024 -6.189 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.813 0.585 -7.102 1.00 11.00 H new ATOM 339 N THR A 22 5.903 3.579 -6.941 1.00 5.37 N ATOM 340 CA THR A 22 5.139 4.556 -6.191 1.00 6.01 C ATOM 341 C THR A 22 4.077 3.752 -5.420 1.00 8.01 C ATOM 342 O THR A 22 3.631 2.616 -5.695 1.00 8.11 O ATOM 343 CB THR A 22 4.409 5.521 -7.020 1.00 8.92 C ATOM 344 OG1 THR A 22 3.757 4.960 -8.160 1.00 10.22 O ATOM 345 CG2 THR A 22 5.380 6.643 -7.480 1.00 9.65 C ATOM 0 H THR A 22 5.592 3.460 -7.905 1.00 5.37 H new ATOM 0 HA THR A 22 5.837 5.125 -5.577 1.00 6.01 H new ATOM 0 HB THR A 22 3.613 5.914 -6.388 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.295 5.669 -8.654 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.840 7.362 -8.096 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.790 7.150 -6.607 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.192 6.206 -8.060 1.00 9.65 H new ATOM 353 N ILE A 23 3.554 4.349 -4.342 1.00 8.32 N ATOM 354 CA ILE A 23 2.459 3.835 -3.599 1.00 9.92 C ATOM 355 C ILE A 23 1.218 3.555 -4.474 1.00 10.01 C ATOM 356 O ILE A 23 0.631 2.469 -4.327 1.00 8.71 O ATOM 357 CB ILE A 23 2.151 4.738 -2.449 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.364 5.215 -1.557 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.975 4.243 -1.607 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.200 4.098 -0.968 1.00 12.30 C ATOM 0 H ILE A 23 3.912 5.230 -3.973 1.00 8.32 H new ATOM 0 HA ILE A 23 2.754 2.864 -3.202 1.00 9.92 H new ATOM 0 HB ILE A 23 1.851 5.655 -2.956 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.010 5.854 -2.159 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.978 5.829 -0.743 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.797 4.938 -0.786 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.083 4.180 -2.230 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.206 3.257 -1.204 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.008 4.523 -0.372 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.574 3.470 -0.334 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.621 3.496 -1.773 1.00 12.30 H new ATOM 372 N GLU A 24 0.907 4.383 -5.493 1.00 9.54 N ATOM 373 CA GLU A 24 -0.167 4.143 -6.504 1.00 11.81 C ATOM 374 C GLU A 24 0.075 2.853 -7.370 1.00 11.14 C ATOM 375 O GLU A 24 -0.864 2.089 -7.689 1.00 10.62 O ATOM 376 CB GLU A 24 -0.382 5.313 -7.522 1.00 19.24 C ATOM 377 CG GLU A 24 -1.651 5.206 -8.420 1.00 27.76 C ATOM 378 CD GLU A 24 -1.471 6.028 -9.621 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.134 7.227 -9.561 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.739 5.545 -10.750 1.00 36.51 O ATOM 0 H GLU A 24 1.403 5.261 -5.647 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.050 4.038 -5.874 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.432 6.249 -6.966 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.494 5.372 -8.169 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.825 4.167 -8.700 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.530 5.538 -7.867 1.00 27.76 H new ATOM 387 N ASN A 25 1.374 2.600 -7.738 1.00 9.43 N ATOM 388 CA ASN A 25 1.876 1.446 -8.503 1.00 10.96 C ATOM 389 C ASN A 25 1.632 0.169 -7.694 1.00 9.68 C ATOM 390 O ASN A 25 1.109 -0.823 -8.173 1.00 9.33 O ATOM 391 CB ASN A 25 3.350 1.671 -8.943 1.00 16.78 C ATOM 392 CG ASN A 25 3.717 0.763 -10.078 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.450 -0.462 -10.069 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.281 1.398 -11.101 1.00 24.70 N ATOM 0 H ASN A 25 2.126 3.242 -7.486 1.00 9.43 H new ATOM 0 HA ASN A 25 1.328 1.331 -9.438 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.489 2.709 -9.244 1.00 16.78 H new ATOM 0 HB3 ASN A 25 4.016 1.492 -8.099 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.525 0.885 -11.948 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.470 2.398 -11.039 1.00 24.70 H new ATOM 401 N VAL A 26 1.850 0.202 -6.340 1.00 6.52 N ATOM 402 CA VAL A 26 1.452 -0.840 -5.376 1.00 5.53 C ATOM 403 C VAL A 26 -0.016 -1.059 -5.268 1.00 4.42 C ATOM 404 O VAL A 26 -0.509 -2.182 -5.189 1.00 3.40 O ATOM 405 CB VAL A 26 2.020 -0.560 -3.955 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.998 -1.883 -3.122 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.465 -0.182 -4.049 1.00 8.12 C ATOM 0 H VAL A 26 2.324 0.986 -5.891 1.00 6.52 H new ATOM 0 HA VAL A 26 1.885 -1.752 -5.786 1.00 5.53 H new ATOM 0 HB VAL A 26 1.421 0.230 -3.502 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.395 -1.692 -2.125 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.973 -2.245 -3.041 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.610 -2.636 -3.618 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.856 0.013 -3.050 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.026 -0.998 -4.505 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.567 0.715 -4.660 1.00 8.12 H new ATOM 417 N LYS A 27 -0.818 0.041 -5.253 1.00 2.64 N ATOM 418 CA LYS A 27 -2.298 0.031 -5.087 1.00 4.14 C ATOM 419 C LYS A 27 -2.953 -0.709 -6.275 1.00 5.58 C ATOM 420 O LYS A 27 -3.927 -1.382 -6.084 1.00 4.11 O ATOM 421 CB LYS A 27 -2.970 1.405 -4.933 1.00 3.97 C ATOM 422 CG LYS A 27 -2.661 2.097 -3.621 1.00 7.45 C ATOM 423 CD LYS A 27 -3.298 3.524 -3.633 1.00 9.02 C ATOM 424 CE LYS A 27 -2.979 4.492 -2.523 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.977 5.544 -2.400 1.00 15.47 N ATOM 0 H LYS A 27 -0.443 0.984 -5.359 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.459 -0.482 -4.139 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.653 2.047 -5.755 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.049 1.282 -5.022 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.056 1.516 -2.787 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.583 2.168 -3.478 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.014 4.000 -4.572 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.380 3.398 -3.654 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.909 3.949 -1.580 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.003 4.941 -2.706 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.750 6.144 -1.582 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.979 6.123 -3.264 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.916 5.118 -2.266 1.00 15.47 H new ATOM 439 N ALA A 28 -2.450 -0.592 -7.495 1.00 6.61 N ATOM 440 CA ALA A 28 -2.863 -1.402 -8.638 1.00 7.74 C ATOM 441 C ALA A 28 -2.591 -2.898 -8.601 1.00 9.17 C ATOM 442 O ALA A 28 -3.448 -3.695 -8.991 1.00 11.45 O ATOM 443 CB ALA A 28 -2.228 -0.785 -9.903 1.00 7.68 C ATOM 0 H ALA A 28 -1.724 0.086 -7.726 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.952 -1.365 -8.623 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.518 -1.368 -10.777 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.575 0.242 -10.021 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.142 -0.792 -9.806 1.00 7.68 H new ATOM 449 N LYS A 29 -1.463 -3.240 -7.981 1.00 8.96 N ATOM 450 CA LYS A 29 -1.197 -4.600 -7.476 1.00 7.90 C ATOM 451 C LYS A 29 -2.175 -5.092 -6.386 1.00 6.92 C ATOM 452 O LYS A 29 -2.679 -6.235 -6.410 1.00 6.87 O ATOM 453 CB LYS A 29 0.252 -4.759 -7.044 1.00 10.28 C ATOM 454 CG LYS A 29 1.272 -4.242 -8.070 1.00 14.94 C ATOM 455 CD LYS A 29 2.651 -4.347 -7.388 1.00 19.69 C ATOM 456 CE LYS A 29 3.878 -3.661 -8.069 1.00 22.63 C ATOM 457 NZ LYS A 29 4.290 -4.553 -9.163 1.00 24.98 N ATOM 0 H LYS A 29 -0.700 -2.584 -7.811 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.381 -5.256 -8.327 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.400 -4.230 -6.103 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.449 -5.814 -6.851 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.242 -4.836 -8.983 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.054 -3.212 -8.352 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.556 -3.933 -6.384 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.884 -5.406 -7.275 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.611 -2.675 -8.450 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.690 -3.518 -7.356 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.831 -4.012 -9.867 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.884 -5.317 -8.783 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.447 -4.962 -9.614 1.00 24.98 H new ATOM 471 N ILE A 30 -2.523 -4.242 -5.337 1.00 4.57 N ATOM 472 CA ILE A 30 -3.559 -4.595 -4.370 1.00 5.58 C ATOM 473 C ILE A 30 -4.961 -4.677 -5.000 1.00 7.26 C ATOM 474 O ILE A 30 -5.763 -5.488 -4.594 1.00 9.46 O ATOM 475 CB ILE A 30 -3.522 -3.676 -3.177 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.102 -3.744 -2.542 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.721 -3.705 -2.126 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.846 -2.618 -1.549 1.00 2.00 C ATOM 0 H ILE A 30 -2.089 -3.334 -5.174 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.336 -5.602 -4.018 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.722 -2.684 -3.583 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.980 -4.702 -2.037 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.353 -3.703 -3.333 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.529 -2.981 -1.334 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.653 -3.452 -2.631 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.802 -4.702 -1.694 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.841 -2.716 -1.138 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.938 -1.658 -2.056 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.575 -2.673 -0.741 1.00 2.00 H new ATOM 490 N GLN A 31 -5.281 -3.800 -5.996 1.00 7.06 N ATOM 491 CA GLN A 31 -6.518 -3.892 -6.817 1.00 8.67 C ATOM 492 C GLN A 31 -6.628 -5.220 -7.557 1.00 10.90 C ATOM 493 O GLN A 31 -7.668 -5.868 -7.692 1.00 9.63 O ATOM 494 CB GLN A 31 -6.589 -2.742 -7.827 1.00 9.12 C ATOM 495 CG GLN A 31 -7.755 -2.814 -8.850 1.00 10.76 C ATOM 496 CD GLN A 31 -7.975 -1.581 -9.758 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.867 -0.769 -9.478 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.209 -1.469 -10.866 1.00 14.76 N ATOM 0 H GLN A 31 -4.686 -3.011 -6.249 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.355 -3.823 -6.122 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.670 -1.805 -7.277 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.649 -2.708 -8.378 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.590 -3.680 -9.491 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.677 -2.997 -8.299 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.485 -2.161 -11.058 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.355 -0.692 -11.511 1.00 14.76 H new ATOM 507 N ASP A 32 -5.479 -5.685 -8.114 1.00 10.93 N ATOM 508 CA ASP A 32 -5.359 -6.926 -8.773 1.00 14.01 C ATOM 509 C ASP A 32 -5.625 -8.108 -7.843 1.00 14.04 C ATOM 510 O ASP A 32 -6.403 -9.000 -8.173 1.00 13.39 O ATOM 511 CB ASP A 32 -4.063 -7.007 -9.588 1.00 18.01 C ATOM 512 CG ASP A 32 -4.118 -8.108 -10.609 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.130 -9.282 -10.249 1.00 25.17 O ATOM 514 OD2 ASP A 32 -4.108 -7.855 -11.819 1.00 26.29 O ATOM 0 H ASP A 32 -4.607 -5.157 -8.093 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.156 -6.998 -9.513 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.887 -6.055 -10.088 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.221 -7.174 -8.917 1.00 18.01 H new ATOM 519 N LYS A 33 -5.105 -8.009 -6.620 1.00 14.22 N ATOM 520 CA LYS A 33 -5.412 -8.971 -5.573 1.00 14.00 C ATOM 521 C LYS A 33 -6.851 -9.000 -5.107 1.00 12.37 C ATOM 522 O LYS A 33 -7.545 -9.956 -5.333 1.00 12.17 O ATOM 523 CB LYS A 33 -4.428 -8.764 -4.428 1.00 18.62 C ATOM 524 CG LYS A 33 -2.940 -9.248 -4.682 1.00 24.00 C ATOM 525 CD LYS A 33 -2.892 -10.741 -4.878 1.00 27.61 C ATOM 526 CE LYS A 33 -1.468 -11.265 -5.005 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.570 -12.733 -5.392 1.00 30.06 N ATOM 0 H LYS A 33 -4.467 -7.267 -6.333 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.292 -9.964 -6.006 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.405 -7.702 -4.185 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.811 -9.284 -3.550 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.535 -8.748 -5.561 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.312 -8.967 -3.837 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.383 -11.231 -4.037 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.455 -11.005 -5.773 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.916 -10.704 -5.759 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.929 -11.150 -4.065 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.615 -13.133 -5.490 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.089 -13.251 -4.654 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.076 -12.819 -6.296 1.00 30.06 H new ATOM 541 N GLU A 34 -7.278 -7.877 -4.564 1.00 10.11 N ATOM 542 CA GLU A 34 -8.510 -7.848 -3.735 1.00 10.07 C ATOM 543 C GLU A 34 -9.666 -7.044 -4.311 1.00 9.32 C ATOM 544 O GLU A 34 -10.644 -6.888 -3.646 1.00 11.61 O ATOM 545 CB GLU A 34 -8.184 -7.144 -2.399 1.00 14.77 C ATOM 546 CG GLU A 34 -7.286 -7.955 -1.448 1.00 18.75 C ATOM 547 CD GLU A 34 -7.923 -9.226 -0.854 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.898 -10.264 -1.464 1.00 25.19 O ATOM 549 OE2 GLU A 34 -8.409 -9.087 0.301 1.00 21.95 O ATOM 0 H GLU A 34 -6.812 -6.975 -4.668 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.814 -8.892 -3.657 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.697 -6.193 -2.614 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.119 -6.915 -1.887 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.382 -8.241 -1.986 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.978 -7.307 -0.627 1.00 18.75 H new ATOM 556 N GLY A 35 -9.492 -6.441 -5.484 1.00 7.22 N ATOM 557 CA GLY A 35 -10.659 -5.797 -6.127 1.00 6.29 C ATOM 558 C GLY A 35 -11.023 -4.451 -5.575 1.00 6.93 C ATOM 559 O GLY A 35 -12.160 -4.018 -5.681 1.00 7.41 O ATOM 0 H GLY A 35 -8.611 -6.379 -5.994 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.456 -5.693 -7.193 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.520 -6.458 -6.029 1.00 6.29 H new ATOM 563 N ILE A 36 -10.073 -3.733 -5.021 1.00 5.86 N ATOM 564 CA ILE A 36 -10.276 -2.492 -4.320 1.00 6.07 C ATOM 565 C ILE A 36 -9.673 -1.341 -5.128 1.00 6.36 C ATOM 566 O ILE A 36 -8.486 -1.456 -5.472 1.00 6.18 O ATOM 567 CB ILE A 36 -9.580 -2.377 -2.984 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.825 -3.573 -2.040 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.972 -1.076 -2.271 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.802 -3.771 -0.959 1.00 9.49 C ATOM 0 H ILE A 36 -9.093 -4.014 -5.050 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.356 -2.456 -4.178 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.515 -2.373 -3.218 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.801 -3.448 -1.572 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.873 -4.482 -2.640 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.458 -1.018 -1.312 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.688 -0.223 -2.888 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.049 -1.062 -2.106 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.073 -4.638 -0.356 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.823 -3.934 -1.410 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.766 -2.885 -0.325 1.00 9.49 H new ATOM 582 N PRO A 37 -10.332 -0.169 -5.342 1.00 8.65 N ATOM 583 CA PRO A 37 -9.697 0.883 -6.117 1.00 9.18 C ATOM 584 C PRO A 37 -8.559 1.639 -5.514 1.00 9.85 C ATOM 585 O PRO A 37 -8.576 1.787 -4.314 1.00 8.51 O ATOM 586 CB PRO A 37 -10.808 1.926 -6.283 1.00 11.42 C ATOM 587 CG PRO A 37 -12.111 1.062 -6.345 1.00 9.27 C ATOM 588 CD PRO A 37 -11.789 -0.008 -5.295 1.00 8.33 C ATOM 0 HA PRO A 37 -9.274 0.394 -6.994 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.830 2.626 -5.448 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.673 2.516 -7.190 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.002 1.637 -6.091 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.278 0.635 -7.334 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.119 0.302 -4.303 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.296 -0.946 -5.521 1.00 8.33 H new ATOM 596 N PRO A 38 -7.578 2.106 -6.253 1.00 8.71 N ATOM 597 CA PRO A 38 -6.486 2.932 -5.744 1.00 9.08 C ATOM 598 C PRO A 38 -6.979 4.275 -5.243 1.00 9.28 C ATOM 599 O PRO A 38 -6.324 4.791 -4.321 1.00 6.50 O ATOM 600 CB PRO A 38 -5.517 3.060 -6.884 1.00 10.31 C ATOM 601 CG PRO A 38 -5.798 1.847 -7.820 1.00 10.81 C ATOM 602 CD PRO A 38 -7.293 1.570 -7.615 1.00 12.00 C ATOM 0 HA PRO A 38 -6.008 2.479 -4.876 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.658 4.003 -7.413 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.488 3.047 -6.525 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.573 2.083 -8.860 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.190 0.984 -7.550 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.898 2.066 -8.374 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.513 0.504 -7.678 1.00 12.00 H new ATOM 610 N ASP A 39 -8.137 4.775 -5.680 1.00 11.20 N ATOM 611 CA ASP A 39 -8.798 5.886 -4.984 1.00 14.96 C ATOM 612 C ASP A 39 -9.251 5.532 -3.582 1.00 13.99 C ATOM 613 O ASP A 39 -9.101 6.346 -2.662 1.00 13.75 O ATOM 614 CB ASP A 39 -9.992 6.312 -5.886 1.00 24.16 C ATOM 615 CG ASP A 39 -9.716 6.501 -7.373 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.403 5.462 -8.072 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.848 7.633 -7.906 1.00 35.55 O ATOM 0 H ASP A 39 -8.634 4.434 -6.503 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.094 6.705 -4.837 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.777 5.563 -5.782 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.391 7.248 -5.496 1.00 24.16 H new ATOM 622 N GLN A 40 -9.719 4.322 -3.375 1.00 11.60 N ATOM 623 CA GLN A 40 -10.231 3.887 -2.110 1.00 10.76 C ATOM 624 C GLN A 40 -9.183 3.578 -1.038 1.00 8.01 C ATOM 625 O GLN A 40 -9.250 3.892 0.123 1.00 8.96 O ATOM 626 CB GLN A 40 -11.128 2.664 -2.251 1.00 11.14 C ATOM 627 CG GLN A 40 -12.293 2.689 -1.156 1.00 14.85 C ATOM 628 CD GLN A 40 -13.253 1.566 -1.173 1.00 16.11 C ATOM 629 OE1 GLN A 40 -12.943 0.464 -1.688 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.514 1.799 -0.686 1.00 18.16 N ATOM 0 H GLN A 40 -9.752 3.605 -4.099 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.793 4.756 -1.769 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.562 2.638 -3.251 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.535 1.757 -2.138 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.830 2.724 -0.170 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.853 3.616 -1.279 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.742 2.703 -0.272 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.224 1.068 -0.738 1.00 18.16 H new ATOM 639 N GLN A 41 -8.112 2.886 -1.542 1.00 6.52 N ATOM 640 CA GLN A 41 -7.103 2.364 -0.646 1.00 3.87 C ATOM 641 C GLN A 41 -6.326 3.446 0.069 1.00 4.79 C ATOM 642 O GLN A 41 -6.032 4.475 -0.475 1.00 6.34 O ATOM 643 CB GLN A 41 -6.126 1.541 -1.466 1.00 4.20 C ATOM 644 CG GLN A 41 -6.609 0.159 -2.015 1.00 3.20 C ATOM 645 CD GLN A 41 -5.560 -0.385 -2.933 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.405 -0.515 -2.546 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.933 -0.802 -4.178 1.00 7.13 N ATOM 0 H GLN A 41 -7.954 2.697 -2.532 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.613 1.772 0.114 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.811 2.146 -2.316 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.241 1.366 -0.854 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.787 -0.533 -1.192 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.554 0.273 -2.546 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.898 -0.687 -4.486 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.246 -1.229 -4.800 1.00 7.13 H new ATOM 656 N ARG A 42 -5.964 3.103 1.310 1.00 5.73 N ATOM 657 CA ARG A 42 -5.065 3.827 2.133 1.00 6.97 C ATOM 658 C ARG A 42 -4.110 2.842 2.752 1.00 7.15 C ATOM 659 O ARG A 42 -4.414 2.059 3.587 1.00 7.33 O ATOM 660 CB ARG A 42 -5.685 4.724 3.204 1.00 13.23 C ATOM 661 CG ARG A 42 -6.417 5.950 2.538 1.00 21.27 C ATOM 662 CD ARG A 42 -6.938 6.854 3.646 1.00 26.14 C ATOM 663 NE ARG A 42 -6.963 8.211 3.057 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.644 9.200 3.542 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.318 9.019 4.658 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.535 10.401 2.986 1.00 36.39 N ATOM 0 H ARG A 42 -6.324 2.265 1.766 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.565 4.540 1.478 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.393 4.151 3.802 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.910 5.080 3.882 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.730 6.498 1.892 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.239 5.606 1.910 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.932 6.547 3.971 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.291 6.817 4.522 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.409 8.378 2.217 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.298 8.112 5.125 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.861 9.786 5.056 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.919 10.538 2.184 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.067 11.187 3.360 1.00 36.39 H new ATOM 680 N LEU A 43 -2.768 3.064 2.446 1.00 4.65 N ATOM 681 CA LEU A 43 -1.671 2.423 3.025 1.00 3.51 C ATOM 682 C LEU A 43 -0.995 3.340 4.104 1.00 5.56 C ATOM 683 O LEU A 43 -0.817 4.522 3.947 1.00 4.19 O ATOM 684 CB LEU A 43 -0.737 2.006 1.818 1.00 3.74 C ATOM 685 CG LEU A 43 -1.352 0.989 0.958 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.751 1.056 -0.471 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.273 -0.344 1.668 1.00 6.41 C ATOM 0 H LEU A 43 -2.487 3.746 1.741 1.00 4.65 H new ATOM 0 HA LEU A 43 -1.941 1.529 3.587 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.503 2.888 1.222 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.207 1.625 2.208 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.414 1.168 0.791 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.217 0.296 -1.098 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.936 2.042 -0.898 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.323 0.878 -0.423 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.725 -1.115 1.045 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.229 -0.595 1.856 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.808 -0.284 2.616 1.00 6.41 H new ATOM 699 N ILE A 44 -0.907 2.732 5.268 1.00 4.58 N ATOM 700 CA ILE A 44 -0.424 3.288 6.552 1.00 5.55 C ATOM 701 C ILE A 44 0.722 2.417 7.016 1.00 5.46 C ATOM 702 O ILE A 44 0.621 1.207 7.259 1.00 6.04 O ATOM 703 CB ILE A 44 -1.488 3.230 7.663 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.876 3.509 7.070 1.00 10.31 C ATOM 705 CG2 ILE A 44 -1.077 4.215 8.734 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.123 4.837 6.495 1.00 13.90 C ATOM 0 H ILE A 44 -1.190 1.757 5.368 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.151 4.329 6.382 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.555 2.241 8.117 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.063 2.768 6.293 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.614 3.341 7.854 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.810 4.202 9.541 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.099 3.938 9.127 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -1.026 5.216 8.307 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.144 4.885 6.116 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.984 5.598 7.263 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.424 5.015 5.678 1.00 13.90 H new ATOM 718 N PHE A 45 1.915 3.023 7.286 1.00 6.75 N ATOM 719 CA PHE A 45 3.134 2.442 7.798 1.00 4.70 C ATOM 720 C PHE A 45 3.882 3.489 8.602 1.00 6.34 C ATOM 721 O PHE A 45 3.822 4.672 8.222 1.00 5.45 O ATOM 722 CB PHE A 45 3.875 1.893 6.553 1.00 5.51 C ATOM 723 CG PHE A 45 5.333 1.593 6.867 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.718 0.443 7.541 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.321 2.536 6.566 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.025 0.205 7.952 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.692 2.318 6.903 1.00 6.64 C ATOM 728 CZ PHE A 45 7.970 1.209 7.696 1.00 6.84 C ATOM 0 H PHE A 45 2.029 4.024 7.126 1.00 6.75 H new ATOM 0 HA PHE A 45 2.992 1.619 8.499 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.382 0.986 6.204 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.817 2.620 5.743 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.967 -0.303 7.757 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.041 3.452 6.066 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.301 -0.714 8.447 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.473 2.980 6.560 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.954 1.118 8.132 1.00 6.84 H new ATOM 738 N ALA A 46 4.477 3.132 9.701 1.00 6.53 N ATOM 739 CA ALA A 46 5.237 3.927 10.615 1.00 7.15 C ATOM 740 C ALA A 46 4.334 5.041 11.239 1.00 9.00 C ATOM 741 O ALA A 46 4.786 6.162 11.551 1.00 11.15 O ATOM 742 CB ALA A 46 6.424 4.636 9.900 1.00 8.99 C ATOM 0 H ALA A 46 4.435 2.162 10.013 1.00 6.53 H new ATOM 0 HA ALA A 46 5.618 3.255 11.384 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.981 5.232 10.623 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.084 3.888 9.461 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.039 5.286 9.114 1.00 8.99 H new ATOM 748 N GLY A 47 3.105 4.641 11.541 1.00 9.35 N ATOM 749 CA GLY A 47 2.113 5.517 12.184 1.00 11.68 C ATOM 750 C GLY A 47 1.579 6.508 11.277 1.00 11.14 C ATOM 751 O GLY A 47 0.821 7.407 11.697 1.00 13.93 O ATOM 0 H GLY A 47 2.760 3.700 11.350 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.297 4.910 12.575 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.574 6.019 13.035 1.00 11.68 H new ATOM 755 N LYS A 48 1.842 6.420 9.972 1.00 10.47 N ATOM 756 CA LYS A 48 1.285 7.379 9.027 1.00 8.82 C ATOM 757 C LYS A 48 0.900 6.929 7.615 1.00 7.68 C ATOM 758 O LYS A 48 1.393 5.938 7.066 1.00 6.47 O ATOM 759 CB LYS A 48 2.157 8.649 8.938 1.00 9.74 C ATOM 760 CG LYS A 48 3.561 8.346 8.402 1.00 14.14 C ATOM 761 CD LYS A 48 4.349 9.626 8.134 1.00 16.32 C ATOM 762 CE LYS A 48 5.839 9.473 7.676 1.00 20.04 C ATOM 763 NZ LYS A 48 6.658 10.751 7.767 1.00 23.92 N ATOM 0 H LYS A 48 2.431 5.701 9.552 1.00 10.47 H new ATOM 0 HA LYS A 48 0.314 7.559 9.489 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.671 9.378 8.289 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.236 9.104 9.925 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.100 7.730 9.121 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.483 7.767 7.482 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.819 10.194 7.370 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.336 10.226 9.044 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.317 8.706 8.285 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.855 9.118 6.646 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.630 10.564 7.446 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.229 11.482 7.164 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.676 11.082 8.753 1.00 23.92 H new ATOM 777 N GLN A 49 0.063 7.712 7.000 1.00 8.89 N ATOM 778 CA GLN A 49 -0.417 7.530 5.650 1.00 7.18 C ATOM 779 C GLN A 49 0.714 7.683 4.642 1.00 8.23 C ATOM 780 O GLN A 49 1.480 8.649 4.657 1.00 9.70 O ATOM 781 CB GLN A 49 -1.658 8.328 5.438 1.00 11.67 C ATOM 782 CG GLN A 49 -2.298 8.112 4.081 1.00 15.82 C ATOM 783 CD GLN A 49 -3.501 8.997 3.958 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.432 9.035 4.753 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.468 9.882 2.946 1.00 20.67 N ATOM 0 H GLN A 49 -0.328 8.542 7.446 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.743 6.505 5.474 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.380 8.074 6.215 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.423 9.386 5.555 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.584 8.337 3.289 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.586 7.067 3.964 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.699 9.862 2.276 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.212 10.573 2.848 1.00 20.67 H new ATOM 794 N LEU A 50 0.771 6.755 3.625 1.00 6.51 N ATOM 795 CA LEU A 50 1.666 6.860 2.499 1.00 7.41 C ATOM 796 C LEU A 50 0.949 7.565 1.363 1.00 8.27 C ATOM 797 O LEU A 50 -0.234 7.297 1.164 1.00 8.34 O ATOM 798 CB LEU A 50 2.107 5.443 2.153 1.00 7.13 C ATOM 799 CG LEU A 50 2.447 4.543 3.324 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.870 3.144 2.810 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.596 5.155 4.185 1.00 9.11 C ATOM 0 H LEU A 50 0.180 5.924 3.598 1.00 6.51 H new ATOM 0 HA LEU A 50 2.554 7.454 2.715 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.313 4.969 1.576 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.980 5.505 1.504 1.00 7.13 H new ATOM 0 HG LEU A 50 1.559 4.449 3.949 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.113 2.503 3.658 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.051 2.702 2.243 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.745 3.242 2.167 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.820 4.489 5.018 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.487 5.278 3.569 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.285 6.126 4.570 1.00 9.11 H new ATOM 813 N GLU A 51 1.586 8.566 0.756 1.00 9.43 N ATOM 814 CA GLU A 51 0.974 9.341 -0.294 1.00 11.90 C ATOM 815 C GLU A 51 1.251 8.750 -1.662 1.00 11.49 C ATOM 816 O GLU A 51 2.413 8.429 -2.046 1.00 9.88 O ATOM 817 CB GLU A 51 1.419 10.825 -0.053 1.00 16.56 C ATOM 818 CG GLU A 51 1.021 11.493 1.267 1.00 26.06 C ATOM 819 CD GLU A 51 1.270 12.920 1.255 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.448 13.302 1.387 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.290 13.710 1.031 1.00 32.13 O ATOM 0 H GLU A 51 2.538 8.853 0.986 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.115 9.318 -0.269 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.505 10.864 -0.132 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.018 11.430 -0.867 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.037 11.312 1.459 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.577 11.036 2.086 1.00 26.06 H new ATOM 828 N ASP A 52 0.171 8.675 -2.447 1.00 12.71 N ATOM 829 CA ASP A 52 -0.022 8.059 -3.723 1.00 16.56 C ATOM 830 C ASP A 52 1.135 8.219 -4.688 1.00 15.83 C ATOM 831 O ASP A 52 1.640 7.289 -5.301 1.00 17.21 O ATOM 832 CB ASP A 52 -1.358 8.576 -4.350 1.00 21.05 C ATOM 833 CG ASP A 52 -2.554 8.140 -3.530 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.656 8.465 -2.348 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.358 7.410 -4.126 1.00 25.82 O ATOM 0 H ASP A 52 -0.697 9.113 -2.138 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.077 6.985 -3.543 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.335 9.664 -4.414 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.455 8.198 -5.368 1.00 21.05 H new ATOM 840 N GLY A 53 1.555 9.497 -4.804 1.00 15.00 N ATOM 841 CA GLY A 53 2.606 9.930 -5.756 1.00 11.77 C ATOM 842 C GLY A 53 4.028 10.004 -5.194 1.00 11.10 C ATOM 843 O GLY A 53 4.921 10.575 -5.816 1.00 11.25 O ATOM 0 H GLY A 53 1.176 10.259 -4.241 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.606 9.244 -6.603 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.337 10.913 -6.142 1.00 11.77 H new ATOM 847 N ARG A 54 4.327 9.366 -4.025 1.00 8.53 N ATOM 848 CA ARG A 54 5.640 9.205 -3.442 1.00 9.05 C ATOM 849 C ARG A 54 5.963 7.677 -3.653 1.00 8.96 C ATOM 850 O ARG A 54 5.088 6.916 -3.970 1.00 11.60 O ATOM 851 CB ARG A 54 5.745 9.556 -1.961 1.00 7.97 C ATOM 852 CG ARG A 54 5.405 10.987 -1.609 1.00 9.62 C ATOM 853 CD ARG A 54 6.504 11.967 -2.096 1.00 12.20 C ATOM 854 NE ARG A 54 6.076 13.264 -1.536 1.00 18.23 N ATOM 855 CZ ARG A 54 6.825 14.351 -1.608 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.099 14.330 -2.033 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.252 15.553 -1.389 1.00 23.38 N ATOM 0 H ARG A 54 3.600 8.936 -3.454 1.00 8.53 H new ATOM 0 HA ARG A 54 6.337 9.895 -3.918 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.084 8.895 -1.400 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.762 9.349 -1.627 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.450 11.257 -2.059 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.286 11.079 -0.529 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.490 11.678 -1.733 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.562 11.998 -3.184 1.00 12.20 H new ATOM 0 HE ARG A 54 5.168 13.324 -1.076 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.527 13.449 -2.317 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.638 15.195 -2.071 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.257 15.612 -1.172 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.814 16.403 -1.440 1.00 23.38 H new ATOM 871 N THR A 55 7.206 7.326 -3.462 1.00 9.05 N ATOM 872 CA THR A 55 7.808 6.021 -3.611 1.00 9.03 C ATOM 873 C THR A 55 8.039 5.344 -2.281 1.00 8.15 C ATOM 874 O THR A 55 8.095 6.002 -1.223 1.00 5.91 O ATOM 875 CB THR A 55 9.058 5.904 -4.451 1.00 11.15 C ATOM 876 OG1 THR A 55 10.099 6.568 -3.794 1.00 11.95 O ATOM 877 CG2 THR A 55 8.898 6.573 -5.825 1.00 11.71 C ATOM 0 H THR A 55 7.896 8.017 -3.167 1.00 9.05 H new ATOM 0 HA THR A 55 7.042 5.508 -4.192 1.00 9.03 H new ATOM 0 HB THR A 55 9.259 4.842 -4.593 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.805 7.468 -3.540 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.822 6.463 -6.393 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.080 6.099 -6.367 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.678 7.632 -5.691 1.00 11.71 H new ATOM 885 N LEU A 56 8.271 4.037 -2.330 1.00 6.91 N ATOM 886 CA LEU A 56 8.624 3.184 -1.221 1.00 8.29 C ATOM 887 C LEU A 56 9.876 3.577 -0.590 1.00 8.05 C ATOM 888 O LEU A 56 10.009 3.613 0.651 1.00 10.17 O ATOM 889 CB LEU A 56 8.682 1.763 -1.799 1.00 6.60 C ATOM 890 CG LEU A 56 7.325 1.143 -2.250 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.587 -0.058 -3.119 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.528 0.791 -0.995 1.00 8.64 C ATOM 0 H LEU A 56 8.211 3.520 -3.207 1.00 6.91 H new ATOM 0 HA LEU A 56 7.889 3.257 -0.420 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.356 1.770 -2.656 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.125 1.107 -1.050 1.00 6.60 H new ATOM 0 HG LEU A 56 6.742 1.846 -2.845 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.639 -0.492 -3.435 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.157 0.246 -3.997 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.155 -0.798 -2.555 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.571 0.354 -1.282 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.090 0.074 -0.397 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.354 1.694 -0.410 1.00 8.64 H new ATOM 904 N SER A 57 10.795 4.019 -1.419 1.00 8.92 N ATOM 905 CA SER A 57 12.115 4.506 -1.055 1.00 9.00 C ATOM 906 C SER A 57 12.041 5.846 -0.322 1.00 9.44 C ATOM 907 O SER A 57 12.928 6.177 0.463 1.00 10.91 O ATOM 908 CB SER A 57 13.152 4.493 -2.202 1.00 10.32 C ATOM 909 OG SER A 57 14.493 4.656 -1.677 1.00 13.59 O ATOM 0 H SER A 57 10.635 4.052 -2.426 1.00 8.92 H new ATOM 0 HA SER A 57 12.508 3.774 -0.350 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.082 3.555 -2.752 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.932 5.294 -2.908 1.00 10.32 H new ATOM 0 HG SER A 57 15.137 4.644 -2.415 1.00 13.59 H new ATOM 915 N ASP A 58 10.939 6.635 -0.424 1.00 9.11 N ATOM 916 CA ASP A 58 10.756 7.867 0.288 1.00 7.91 C ATOM 917 C ASP A 58 10.332 7.625 1.781 1.00 9.12 C ATOM 918 O ASP A 58 10.788 8.292 2.734 1.00 8.61 O ATOM 919 CB ASP A 58 9.691 8.737 -0.342 1.00 8.41 C ATOM 920 CG ASP A 58 10.108 9.060 -1.783 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.229 9.600 -1.958 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.224 8.951 -2.692 1.00 11.70 O ATOM 0 H ASP A 58 10.150 6.400 -1.026 1.00 9.11 H new ATOM 0 HA ASP A 58 11.723 8.367 0.245 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.730 8.223 -0.333 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.567 9.656 0.230 1.00 8.41 H new ATOM 927 N TYR A 59 9.537 6.584 2.019 1.00 7.97 N ATOM 928 CA TYR A 59 9.225 6.167 3.394 1.00 8.45 C ATOM 929 C TYR A 59 10.217 5.164 3.955 1.00 10.98 C ATOM 930 O TYR A 59 9.881 4.513 4.970 1.00 12.95 O ATOM 931 CB TYR A 59 7.825 5.609 3.397 1.00 7.94 C ATOM 932 CG TYR A 59 6.843 6.601 2.892 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.529 7.657 3.752 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.266 6.561 1.616 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.626 8.656 3.363 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.358 7.567 1.234 1.00 6.52 C ATOM 937 CZ TYR A 59 4.998 8.594 2.130 1.00 6.76 C ATOM 938 OH TYR A 59 4.071 9.579 1.754 1.00 7.63 O ATOM 0 H TYR A 59 9.100 6.017 1.292 1.00 7.97 H new ATOM 0 HA TYR A 59 9.299 7.035 4.049 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.788 4.712 2.779 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.554 5.310 4.409 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.988 7.704 4.729 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.516 5.765 0.931 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.418 9.480 4.030 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.932 7.552 0.242 1.00 6.52 H new ATOM 0 HH TYR A 59 4.549 10.375 1.441 1.00 7.63 H new ATOM 948 N ASN A 60 11.250 4.882 3.193 1.00 12.38 N ATOM 949 CA ASN A 60 12.275 3.874 3.450 1.00 13.94 C ATOM 950 C ASN A 60 11.822 2.483 3.735 1.00 14.16 C ATOM 951 O ASN A 60 12.270 1.779 4.652 1.00 14.26 O ATOM 952 CB ASN A 60 13.226 4.393 4.601 1.00 19.23 C ATOM 953 CG ASN A 60 13.913 5.688 4.242 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.814 6.580 5.091 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.670 5.805 3.130 1.00 24.09 N ATOM 0 H ASN A 60 11.414 5.379 2.318 1.00 12.38 H new ATOM 0 HA ASN A 60 12.793 3.765 2.497 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.645 4.534 5.512 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.978 3.634 4.817 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.196 6.662 2.959 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.716 5.036 2.461 1.00 24.09 H new ATOM 962 N ILE A 61 10.888 1.997 2.823 1.00 11.08 N ATOM 963 CA ILE A 61 10.217 0.760 3.021 1.00 11.78 C ATOM 964 C ILE A 61 11.037 -0.380 2.396 1.00 13.74 C ATOM 965 O ILE A 61 11.119 -0.431 1.171 1.00 14.60 O ATOM 966 CB ILE A 61 8.801 0.737 2.460 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.886 1.678 3.289 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.303 -0.736 2.508 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.535 2.040 2.588 1.00 11.42 C ATOM 0 H ILE A 61 10.625 2.484 1.966 1.00 11.08 H new ATOM 0 HA ILE A 61 10.127 0.626 4.099 1.00 11.78 H new ATOM 0 HB ILE A 61 8.779 1.096 1.431 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.670 1.205 4.247 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.429 2.598 3.503 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.289 -0.790 2.113 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.961 -1.362 1.906 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.310 -1.089 3.539 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.956 2.700 3.233 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.739 2.544 1.643 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.968 1.129 2.398 1.00 11.42 H new ATOM 981 N GLN A 62 11.719 -1.146 3.227 1.00 13.97 N ATOM 982 CA GLN A 62 12.581 -2.246 2.756 1.00 15.52 C ATOM 983 C GLN A 62 11.828 -3.572 2.571 1.00 13.94 C ATOM 984 O GLN A 62 10.670 -3.762 2.954 1.00 12.15 O ATOM 985 CB GLN A 62 13.841 -2.412 3.655 1.00 19.53 C ATOM 986 CG GLN A 62 14.454 -1.085 4.265 1.00 26.38 C ATOM 987 CD GLN A 62 15.689 -1.315 5.147 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.701 -1.999 6.152 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.814 -0.679 4.801 1.00 32.71 N ATOM 0 H GLN A 62 11.701 -1.036 4.241 1.00 13.97 H new ATOM 0 HA GLN A 62 12.921 -1.959 1.761 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.587 -3.080 4.478 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.615 -2.908 3.069 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.723 -0.413 3.450 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.688 -0.581 4.854 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.834 -0.098 3.963 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.651 -0.775 5.375 1.00 32.71 H new ATOM 998 N LYS A 63 12.537 -4.590 2.035 1.00 11.73 N ATOM 999 CA LYS A 63 12.031 -5.915 1.848 1.00 11.97 C ATOM 1000 C LYS A 63 11.599 -6.627 3.128 1.00 10.41 C ATOM 1001 O LYS A 63 12.194 -6.503 4.161 1.00 9.59 O ATOM 1002 CB LYS A 63 13.050 -6.831 1.091 1.00 13.73 C ATOM 1003 CG LYS A 63 14.343 -7.102 1.942 1.00 16.98 C ATOM 1004 CD LYS A 63 15.382 -8.151 1.390 1.00 20.19 C ATOM 1005 CE LYS A 63 16.556 -8.385 2.306 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.174 -9.625 1.969 1.00 25.97 N ATOM 0 H LYS A 63 13.501 -4.481 1.721 1.00 11.73 H new ATOM 0 HA LYS A 63 11.136 -5.760 1.246 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.572 -7.779 0.846 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.329 -6.361 0.148 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.863 -6.153 2.072 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.029 -7.432 2.932 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.871 -9.099 1.220 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.750 -7.809 0.423 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.274 -7.570 2.212 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.225 -8.400 3.344 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.985 -9.791 2.599 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.486 -10.397 2.080 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.502 -9.593 0.983 1.00 25.97 H new ATOM 1020 N GLU A 64 10.402 -7.272 3.090 1.00 10.04 N ATOM 1021 CA GLU A 64 9.898 -8.107 4.210 1.00 10.94 C ATOM 1022 C GLU A 64 9.308 -7.222 5.338 1.00 9.74 C ATOM 1023 O GLU A 64 9.072 -7.605 6.475 1.00 9.42 O ATOM 1024 CB GLU A 64 10.852 -9.232 4.725 1.00 18.31 C ATOM 1025 CG GLU A 64 11.454 -10.028 3.643 1.00 24.16 C ATOM 1026 CD GLU A 64 12.488 -11.063 4.123 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.879 -10.962 5.312 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.919 -11.942 3.330 1.00 32.61 O ATOM 0 H GLU A 64 9.768 -7.228 2.292 1.00 10.04 H new ATOM 0 HA GLU A 64 9.088 -8.695 3.779 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.646 -8.781 5.319 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.296 -9.895 5.388 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.661 -10.546 3.104 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.934 -9.353 2.934 1.00 24.16 H new ATOM 1035 N SER A 65 8.943 -5.968 4.901 1.00 6.85 N ATOM 1036 CA SER A 65 8.256 -5.033 5.772 1.00 6.90 C ATOM 1037 C SER A 65 6.774 -5.157 5.572 1.00 4.72 C ATOM 1038 O SER A 65 6.286 -5.587 4.509 1.00 3.91 O ATOM 1039 CB SER A 65 8.634 -3.547 5.393 1.00 7.28 C ATOM 1040 OG SER A 65 8.099 -2.554 6.246 1.00 10.56 O ATOM 0 H SER A 65 9.124 -5.616 3.961 1.00 6.85 H new ATOM 0 HA SER A 65 8.546 -5.258 6.798 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.720 -3.455 5.390 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.295 -3.351 4.376 1.00 7.28 H new ATOM 0 HG SER A 65 8.509 -1.689 6.038 1.00 10.56 H new ATOM 1046 N THR A 66 5.976 -4.774 6.573 1.00 4.48 N ATOM 1047 CA THR A 66 4.538 -5.000 6.486 1.00 3.80 C ATOM 1048 C THR A 66 3.815 -3.678 6.550 1.00 4.60 C ATOM 1049 O THR A 66 4.151 -2.811 7.348 1.00 5.33 O ATOM 1050 CB THR A 66 4.028 -5.824 7.695 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.401 -7.157 7.501 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.503 -5.803 7.831 1.00 3.40 C ATOM 0 H THR A 66 6.293 -4.319 7.429 1.00 4.48 H new ATOM 0 HA THR A 66 4.350 -5.529 5.552 1.00 3.80 H new ATOM 0 HB THR A 66 4.461 -5.383 8.593 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.089 -7.697 8.257 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.207 -6.397 8.695 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.164 -4.776 7.963 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.052 -6.221 6.931 1.00 3.40 H new ATOM 1060 N LEU A 67 2.836 -3.429 5.690 1.00 4.17 N ATOM 1061 CA LEU A 67 2.207 -2.160 5.480 1.00 3.85 C ATOM 1062 C LEU A 67 0.753 -2.378 5.812 1.00 3.80 C ATOM 1063 O LEU A 67 0.197 -3.449 5.527 1.00 5.54 O ATOM 1064 CB LEU A 67 2.281 -1.620 3.975 1.00 7.18 C ATOM 1065 CG LEU A 67 3.754 -1.464 3.433 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.766 -0.955 2.000 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.552 -0.497 4.332 1.00 11.66 C ATOM 0 H LEU A 67 2.447 -4.159 5.093 1.00 4.17 H new ATOM 0 HA LEU A 67 2.719 -1.418 6.093 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.734 -2.303 3.325 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.778 -0.655 3.919 1.00 7.18 H new ATOM 0 HG LEU A 67 4.221 -2.449 3.451 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.796 -0.859 1.657 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.234 -1.659 1.359 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.276 0.018 1.955 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.567 -0.397 3.948 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.068 0.480 4.336 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.586 -0.889 5.348 1.00 11.66 H new ATOM 1079 N HIS A 68 0.074 -1.470 6.538 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.338 -1.600 6.939 1.00 4.17 C ATOM 1081 C HIS A 68 -2.223 -1.084 5.836 1.00 5.32 C ATOM 1082 O HIS A 68 -1.942 -0.028 5.271 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.509 -0.916 8.351 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.936 -1.691 9.487 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.384 -1.722 9.695 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.532 -2.619 10.347 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.602 -2.617 10.630 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.531 -3.127 11.107 1.00 16.30 N ATOM 0 H HIS A 68 0.503 -0.606 6.869 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.652 -2.635 7.071 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.038 0.067 8.324 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.571 -0.755 8.536 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.579 -2.879 10.396 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.585 -2.906 10.972 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.627 -3.773 11.890 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.287 -1.815 5.474 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.166 -1.368 4.423 1.00 3.97 C ATOM 1098 C LEU A 69 -5.522 -1.067 4.946 1.00 5.07 C ATOM 1099 O LEU A 69 -6.204 -1.945 5.463 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.413 -2.477 3.351 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.394 -2.208 2.156 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.724 -1.301 1.093 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.926 -3.586 1.610 1.00 9.96 C ATOM 0 H LEU A 69 -3.545 -2.706 5.898 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.672 -0.493 4.000 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.444 -2.736 2.923 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.776 -3.360 3.876 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.269 -1.647 2.486 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.420 -1.126 0.273 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.452 -0.348 1.547 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.828 -1.790 0.710 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.609 -3.409 0.779 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.086 -4.190 1.267 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.452 -4.114 2.405 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.021 0.140 4.853 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.231 0.687 5.434 1.00 6.26 C ATOM 1117 C VAL A 70 -7.934 1.402 4.254 1.00 9.22 C ATOM 1118 O VAL A 70 -7.368 1.681 3.221 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.056 1.638 6.702 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.312 0.815 7.763 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.325 2.876 6.341 1.00 8.54 C ATOM 0 H VAL A 70 -5.534 0.849 4.304 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.815 -0.123 5.872 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.020 1.968 7.088 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.165 1.421 8.657 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.899 -0.068 8.016 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.343 0.506 7.371 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.219 3.507 7.224 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.337 2.617 5.960 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.880 3.416 5.574 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.266 1.737 4.376 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.070 2.439 3.347 1.00 16.06 C ATOM 1133 C LEU A 71 -10.528 3.841 3.612 1.00 18.09 C ATOM 1134 O LEU A 71 -11.097 4.159 4.641 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.432 1.746 2.983 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.336 0.256 2.577 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.761 -0.215 2.229 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.433 0.105 1.362 1.00 19.57 C ATOM 0 H LEU A 71 -9.805 1.516 5.213 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.305 2.414 2.571 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.101 1.828 3.839 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.893 2.298 2.164 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.917 -0.338 3.389 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.736 -1.265 1.937 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.406 -0.096 3.099 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.150 0.382 1.404 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.371 -0.947 1.083 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.844 0.677 0.530 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.436 0.476 1.601 1.00 19.57 H new