USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -53:sc= 0.589 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.34 K(o=1.9,f=-5.6!) USER MOD Set 2.1: A 7 THR OG1 : rot 150:sc= 1.96 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 1.03 USER MOD Single : A 1 MET CE :methyl -177:sc= 0 (180deg=-0.00907) USER MOD Single : A 1 MET N :NH3+ -177:sc= 2.72 (180deg=2.62) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 0.858 (180deg=0.753) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0754 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 27 LYS NZ :NH3+ -177:sc= 1.21 (180deg=1.05) USER MOD Single : A 29 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.228) USER MOD Single : A 31 GLN : amide:sc= -0.225 K(o=-0.23,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 135:sc= 0.809 (180deg=0.0321) USER MOD Single : A 40 GLN : amide:sc= -0.199 K(o=-0.2,f=-3.1!) USER MOD Single : A 41 GLN : amide:sc= 0.749 K(o=0.75,f=-2.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00629 X(o=-0.0063,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 100:sc= 0.603 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.11) 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 -150:sc= 0.0621 USER MOD Single : A 66 THR OG1 : rot -17:sc= 0.105 USER MOD Single : A 68 HIS : no HE2:sc= -0.0744 K(o=-0.074,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.265 -7.366 -4.473 1.00 9.67 N ATOM 2 CA MET A 1 11.227 -7.589 -3.059 1.00 10.38 C ATOM 3 C MET A 1 9.893 -7.889 -2.454 1.00 9.62 C ATOM 4 O MET A 1 8.881 -7.265 -2.813 1.00 9.62 O ATOM 5 CB MET A 1 11.861 -6.457 -2.291 1.00 13.77 C ATOM 6 CG MET A 1 11.066 -5.115 -2.205 1.00 16.29 C ATOM 7 SD MET A 1 12.028 -3.703 -1.679 1.00 17.17 S ATOM 8 CE MET A 1 10.533 -2.671 -1.535 1.00 16.11 C ATOM 0 H1 MET A 1 12.249 -7.219 -4.775 1.00 9.67 H new ATOM 0 H2 MET A 1 10.871 -8.193 -4.966 1.00 9.67 H new ATOM 0 H3 MET A 1 10.702 -6.523 -4.707 1.00 9.67 H new ATOM 0 HA MET A 1 11.806 -8.507 -2.963 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.049 -6.803 -1.275 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.831 -6.246 -2.741 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.637 -4.900 -3.184 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.233 -5.247 -1.514 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.817 -1.656 -1.258 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.010 -2.653 -2.491 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.877 -3.086 -0.770 1.00 16.11 H new ATOM 20 N GLN A 2 9.764 -8.878 -1.525 1.00 9.27 N ATOM 21 CA GLN A 2 8.433 -9.125 -0.953 1.00 9.07 C ATOM 22 C GLN A 2 8.224 -8.167 0.163 1.00 8.72 C ATOM 23 O GLN A 2 8.883 -8.099 1.224 1.00 8.22 O ATOM 24 CB GLN A 2 8.473 -10.560 -0.267 1.00 14.46 C ATOM 25 CG GLN A 2 7.245 -11.027 0.439 1.00 17.01 C ATOM 26 CD GLN A 2 7.552 -12.358 1.187 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.754 -12.346 2.426 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.701 -13.450 0.436 1.00 19.49 N ATOM 0 H GLN A 2 10.517 -9.475 -1.182 1.00 9.27 H new ATOM 0 HA GLN A 2 7.666 -9.039 -1.723 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.716 -11.293 -1.037 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.294 -10.566 0.450 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.909 -10.269 1.146 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.436 -11.177 -0.276 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.524 -13.407 -0.568 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.992 -14.328 0.865 1.00 19.49 H new ATOM 37 N ILE A 3 7.095 -7.413 -0.001 1.00 5.87 N ATOM 38 CA ILE A 3 6.474 -6.635 1.126 1.00 5.07 C ATOM 39 C ILE A 3 5.194 -7.299 1.478 1.00 4.01 C ATOM 40 O ILE A 3 4.566 -8.017 0.699 1.00 4.61 O ATOM 41 CB ILE A 3 6.282 -5.102 0.963 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.226 -4.763 -0.095 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.655 -4.478 0.666 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.674 -3.284 -0.097 1.00 10.83 C ATOM 0 H ILE A 3 6.600 -7.326 -0.888 1.00 5.87 H new ATOM 0 HA ILE A 3 7.215 -6.664 1.925 1.00 5.07 H new ATOM 0 HB ILE A 3 5.893 -4.675 1.887 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.650 -4.969 -1.078 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.383 -5.441 0.037 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.547 -3.400 0.547 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.335 -4.685 1.492 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.058 -4.906 -0.252 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.935 -3.172 -0.891 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.209 -3.068 0.865 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.496 -2.589 -0.267 1.00 10.83 H new ATOM 56 N PHE A 4 4.771 -7.024 2.697 1.00 4.55 N ATOM 57 CA PHE A 4 3.597 -7.657 3.181 1.00 4.68 C ATOM 58 C PHE A 4 2.565 -6.571 3.310 1.00 5.30 C ATOM 59 O PHE A 4 2.757 -5.452 3.742 1.00 5.58 O ATOM 60 CB PHE A 4 3.690 -8.303 4.622 1.00 4.83 C ATOM 61 CG PHE A 4 4.903 -9.204 4.879 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.879 -10.581 4.663 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.957 -8.611 5.612 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.869 -11.425 5.187 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.016 -9.433 6.120 1.00 10.61 C ATOM 66 CZ PHE A 4 6.910 -10.810 5.962 1.00 8.90 C ATOM 0 H PHE A 4 5.223 -6.379 3.345 1.00 4.55 H new ATOM 0 HA PHE A 4 3.384 -8.466 2.483 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.697 -7.500 5.359 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.786 -8.887 4.796 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.078 -11.008 4.078 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.964 -7.545 5.788 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.849 -12.491 5.015 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.872 -8.995 6.612 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.641 -11.444 6.442 1.00 8.90 H new ATOM 76 N VAL A 5 1.319 -6.842 2.945 1.00 4.44 N ATOM 77 CA VAL A 5 0.260 -5.854 3.123 1.00 3.87 C ATOM 78 C VAL A 5 -0.902 -6.518 3.860 1.00 4.93 C ATOM 79 O VAL A 5 -1.458 -7.494 3.379 1.00 6.84 O ATOM 80 CB VAL A 5 -0.180 -5.418 1.759 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.691 -4.849 1.809 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.729 -4.323 1.143 1.00 9.13 C ATOM 0 H VAL A 5 1.018 -7.724 2.530 1.00 4.44 H new ATOM 0 HA VAL A 5 0.604 -4.995 3.699 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.116 -6.306 1.130 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.995 -4.537 0.810 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.362 -5.630 2.165 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.736 -3.996 2.486 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.355 -4.053 0.156 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.725 -3.443 1.786 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.747 -4.703 1.054 1.00 9.13 H new ATOM 92 N LYS A 6 -1.266 -5.926 4.971 1.00 6.04 N ATOM 93 CA LYS A 6 -2.107 -6.505 5.938 1.00 6.12 C ATOM 94 C LYS A 6 -3.302 -5.649 6.332 1.00 6.57 C ATOM 95 O LYS A 6 -3.144 -4.477 6.567 1.00 5.76 O ATOM 96 CB LYS A 6 -1.253 -6.770 7.195 1.00 7.45 C ATOM 97 CG LYS A 6 -1.849 -7.680 8.190 1.00 11.12 C ATOM 98 CD LYS A 6 -0.961 -7.691 9.428 1.00 14.54 C ATOM 99 CE LYS A 6 -1.456 -8.725 10.419 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.642 -8.650 11.643 1.00 20.55 N ATOM 0 H LYS A 6 -0.959 -4.985 5.218 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.522 -7.413 5.501 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.294 -7.182 6.881 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.046 -5.816 7.680 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.856 -7.351 8.449 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.938 -8.685 7.779 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.068 -7.912 9.144 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.959 -6.704 9.891 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.505 -8.548 10.654 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.391 -9.723 9.985 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.978 -9.358 12.327 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.354 -8.839 11.410 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.726 -7.700 12.058 1.00 20.55 H new ATOM 114 N THR A 7 -4.564 -6.142 6.398 1.00 7.41 N ATOM 115 CA THR A 7 -5.708 -5.365 6.834 1.00 7.48 C ATOM 116 C THR A 7 -5.874 -5.392 8.292 1.00 8.75 C ATOM 117 O THR A 7 -5.495 -6.313 8.977 1.00 8.58 O ATOM 118 CB THR A 7 -7.096 -5.838 6.294 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.339 -7.232 6.617 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.118 -5.630 4.752 1.00 9.17 C ATOM 0 H THR A 7 -4.798 -7.102 6.143 1.00 7.41 H new ATOM 0 HA THR A 7 -5.464 -4.380 6.435 1.00 7.48 H new ATOM 0 HB THR A 7 -7.885 -5.253 6.766 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.302 -7.379 6.727 1.00 11.78 H new ATOM 0 HG21 THR A 7 -8.080 -5.955 4.355 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.969 -4.574 4.525 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.320 -6.215 4.294 1.00 9.17 H new ATOM 128 N LEU A 8 -6.624 -4.438 8.833 1.00 9.84 N ATOM 129 CA LEU A 8 -7.079 -4.413 10.203 1.00 14.15 C ATOM 130 C LEU A 8 -7.909 -5.652 10.586 1.00 17.37 C ATOM 131 O LEU A 8 -7.888 -6.235 11.699 1.00 17.01 O ATOM 132 CB LEU A 8 -7.855 -3.135 10.535 1.00 16.63 C ATOM 133 CG LEU A 8 -7.270 -1.805 10.128 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.227 -0.668 10.590 1.00 19.31 C ATOM 135 CD2 LEU A 8 -5.856 -1.467 10.623 1.00 18.59 C ATOM 0 H LEU A 8 -6.941 -3.629 8.298 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.170 -4.428 10.804 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.840 -3.217 10.075 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.008 -3.112 11.614 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.170 -1.889 9.046 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.812 0.297 10.300 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.202 -0.800 10.120 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.338 -0.704 11.674 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.567 -0.483 10.254 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -5.843 -1.464 11.713 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.153 -2.214 10.254 1.00 18.59 H new ATOM 147 N THR A 9 -8.668 -6.194 9.601 1.00 18.33 N ATOM 148 CA THR A 9 -9.535 -7.347 9.630 1.00 19.24 C ATOM 149 C THR A 9 -8.945 -8.693 9.504 1.00 19.48 C ATOM 150 O THR A 9 -9.614 -9.729 9.732 1.00 23.14 O ATOM 151 CB THR A 9 -10.581 -7.192 8.467 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.954 -7.045 7.209 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.323 -5.915 8.642 1.00 19.70 C ATOM 0 H THR A 9 -8.671 -5.769 8.674 1.00 18.33 H new ATOM 0 HA THR A 9 -9.937 -7.329 10.643 1.00 19.24 H new ATOM 0 HB THR A 9 -11.209 -8.082 8.501 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.637 -6.953 6.512 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.050 -5.803 7.837 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.842 -5.924 9.601 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.622 -5.081 8.616 1.00 19.70 H new ATOM 161 N GLY A 10 -7.632 -8.735 9.238 1.00 19.43 N ATOM 162 CA GLY A 10 -6.751 -9.864 9.308 1.00 18.74 C ATOM 163 C GLY A 10 -6.253 -10.496 8.088 1.00 17.62 C ATOM 164 O GLY A 10 -5.809 -11.634 8.216 1.00 19.74 O ATOM 0 H GLY A 10 -7.135 -7.894 8.944 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.881 -9.557 9.889 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.263 -10.635 9.884 1.00 18.74 H new ATOM 168 N LYS A 11 -6.390 -9.972 6.859 1.00 13.56 N ATOM 169 CA LYS A 11 -5.916 -10.577 5.640 1.00 11.91 C ATOM 170 C LYS A 11 -4.589 -10.061 5.173 1.00 10.18 C ATOM 171 O LYS A 11 -4.362 -8.837 5.043 1.00 9.10 O ATOM 172 CB LYS A 11 -6.979 -10.454 4.543 1.00 13.43 C ATOM 173 CG LYS A 11 -6.560 -11.284 3.343 1.00 16.69 C ATOM 174 CD LYS A 11 -7.590 -11.221 2.252 1.00 17.92 C ATOM 175 CE LYS A 11 -7.035 -11.942 1.044 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.169 -12.119 0.181 1.00 21.93 N ATOM 0 H LYS A 11 -6.855 -9.078 6.700 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.745 -11.629 5.866 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.945 -10.795 4.916 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.100 -9.410 4.253 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.603 -10.924 2.965 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.412 -12.320 3.648 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.520 -11.685 2.579 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.821 -10.185 2.005 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.253 -11.359 0.558 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.593 -12.899 1.321 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.869 -12.598 -0.692 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.886 -12.697 0.664 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.574 -11.191 -0.055 1.00 21.93 H new ATOM 190 N THR A 12 -3.602 -10.964 4.982 1.00 9.63 N ATOM 191 CA THR A 12 -2.258 -10.601 4.572 1.00 9.85 C ATOM 192 C THR A 12 -2.030 -11.048 3.163 1.00 11.66 C ATOM 193 O THR A 12 -2.204 -12.230 2.835 1.00 12.33 O ATOM 194 CB THR A 12 -1.208 -11.249 5.492 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.404 -10.925 6.863 1.00 10.91 O ATOM 196 CG2 THR A 12 0.231 -10.867 5.080 1.00 9.63 C ATOM 0 H THR A 12 -3.732 -11.967 5.113 1.00 9.63 H new ATOM 0 HA THR A 12 -2.156 -9.518 4.641 1.00 9.85 H new ATOM 0 HB THR A 12 -1.342 -12.324 5.373 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.714 -11.362 7.404 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.942 -11.345 5.754 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.418 -11.201 4.060 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.350 -9.785 5.135 1.00 9.63 H new ATOM 204 N ILE A 13 -1.691 -10.112 2.284 1.00 10.42 N ATOM 205 CA ILE A 13 -1.298 -10.450 0.937 1.00 11.84 C ATOM 206 C ILE A 13 0.116 -9.957 0.745 1.00 10.55 C ATOM 207 O ILE A 13 0.627 -9.047 1.394 1.00 11.92 O ATOM 208 CB ILE A 13 -2.233 -9.921 -0.131 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.344 -8.319 -0.066 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.561 -10.628 -0.022 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.337 -7.791 -1.109 1.00 16.46 C ATOM 0 H ILE A 13 -1.683 -9.113 2.489 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.354 -11.532 0.817 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.831 -10.137 -1.121 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.662 -8.014 0.931 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.363 -7.876 -0.237 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.238 -10.251 -0.789 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.415 -11.699 -0.161 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.991 -10.445 0.963 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.392 -6.704 -1.042 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.003 -8.077 -2.107 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.323 -8.216 -0.921 1.00 16.46 H new ATOM 223 N THR A 14 0.867 -10.638 -0.149 1.00 9.39 N ATOM 224 CA THR A 14 2.298 -10.281 -0.378 1.00 9.63 C ATOM 225 C THR A 14 2.388 -9.766 -1.780 1.00 11.20 C ATOM 226 O THR A 14 1.738 -10.301 -2.666 1.00 11.63 O ATOM 227 CB THR A 14 3.252 -11.410 -0.227 1.00 10.38 C ATOM 228 OG1 THR A 14 2.806 -12.603 -0.928 1.00 16.30 O ATOM 229 CG2 THR A 14 3.547 -11.845 1.200 1.00 11.66 C ATOM 0 H THR A 14 0.526 -11.417 -0.712 1.00 9.39 H new ATOM 0 HA THR A 14 2.583 -9.552 0.381 1.00 9.63 H new ATOM 0 HB THR A 14 4.163 -10.992 -0.655 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.463 -13.320 -0.804 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.254 -12.674 1.189 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.976 -11.010 1.754 1.00 11.66 H new ATOM 0 HG23 THR A 14 2.623 -12.163 1.682 1.00 11.66 H new ATOM 237 N LEU A 15 3.151 -8.656 -1.929 1.00 8.29 N ATOM 238 CA LEU A 15 3.295 -8.114 -3.238 1.00 9.03 C ATOM 239 C LEU A 15 4.653 -8.305 -3.862 1.00 8.59 C ATOM 240 O LEU A 15 5.733 -8.187 -3.215 1.00 7.79 O ATOM 241 CB LEU A 15 2.889 -6.621 -3.249 1.00 11.08 C ATOM 242 CG LEU A 15 1.559 -6.255 -2.580 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.367 -4.718 -2.480 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.369 -6.797 -3.337 1.00 15.27 C ATOM 0 H LEU A 15 3.640 -8.163 -1.182 1.00 8.29 H new ATOM 0 HA LEU A 15 2.617 -8.691 -3.866 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.681 -6.051 -2.762 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.849 -6.289 -4.286 1.00 11.08 H new ATOM 0 HG LEU A 15 1.609 -6.702 -1.587 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.413 -4.501 -2.000 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.176 -4.288 -1.890 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.377 -4.284 -3.480 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.549 -6.512 -2.824 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.363 -6.387 -4.347 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.434 -7.884 -3.387 1.00 15.27 H new ATOM 256 N GLU A 16 4.745 -8.449 -5.192 1.00 11.04 N ATOM 257 CA GLU A 16 6.040 -8.251 -5.840 1.00 11.50 C ATOM 258 C GLU A 16 6.292 -6.780 -6.190 1.00 10.13 C ATOM 259 O GLU A 16 5.587 -6.194 -7.002 1.00 9.83 O ATOM 260 CB GLU A 16 6.200 -9.040 -7.145 1.00 17.22 C ATOM 261 CG GLU A 16 7.585 -9.134 -7.654 1.00 23.33 C ATOM 262 CD GLU A 16 8.557 -9.638 -6.618 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.457 -10.811 -6.160 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.412 -8.837 -6.157 1.00 28.86 O ATOM 0 H GLU A 16 3.973 -8.691 -5.813 1.00 11.04 H new ATOM 0 HA GLU A 16 6.757 -8.610 -5.102 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.816 -10.049 -6.991 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.578 -8.576 -7.911 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.605 -9.799 -8.518 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.907 -8.152 -8.000 1.00 23.33 H new ATOM 271 N VAL A 17 7.324 -6.149 -5.600 1.00 8.99 N ATOM 272 CA VAL A 17 7.638 -4.756 -5.764 1.00 8.85 C ATOM 273 C VAL A 17 9.127 -4.557 -5.790 1.00 8.04 C ATOM 274 O VAL A 17 9.919 -5.451 -5.533 1.00 8.99 O ATOM 275 CB VAL A 17 7.049 -3.767 -4.693 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.510 -3.619 -4.929 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.311 -4.278 -3.268 1.00 10.54 C ATOM 0 H VAL A 17 7.973 -6.631 -4.978 1.00 8.99 H new ATOM 0 HA VAL A 17 7.155 -4.504 -6.708 1.00 8.85 H new ATOM 0 HB VAL A 17 7.539 -2.799 -4.800 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.093 -2.935 -4.190 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.332 -3.226 -5.930 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.032 -4.594 -4.832 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.893 -3.575 -2.547 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.841 -5.253 -3.139 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.385 -4.369 -3.106 1.00 10.54 H new ATOM 287 N GLU A 18 9.659 -3.340 -5.987 1.00 7.29 N ATOM 288 CA GLU A 18 11.077 -2.926 -5.815 1.00 7.08 C ATOM 289 C GLU A 18 10.982 -1.531 -5.232 1.00 6.45 C ATOM 290 O GLU A 18 9.876 -0.954 -5.200 1.00 5.28 O ATOM 291 CB GLU A 18 11.955 -3.129 -7.048 1.00 10.28 C ATOM 292 CG GLU A 18 12.472 -4.561 -7.273 1.00 12.65 C ATOM 293 CD GLU A 18 13.487 -5.010 -6.290 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.560 -4.342 -6.208 1.00 18.17 O ATOM 295 OE2 GLU A 18 13.319 -5.995 -5.542 1.00 14.33 O ATOM 0 H GLU A 18 9.077 -2.560 -6.292 1.00 7.29 H new ATOM 0 HA GLU A 18 11.635 -3.570 -5.135 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.389 -2.825 -7.928 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.813 -2.461 -6.974 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.626 -5.248 -7.242 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.900 -4.626 -8.273 1.00 12.65 H new ATOM 302 N PRO A 19 12.094 -0.954 -4.769 1.00 7.24 N ATOM 303 CA PRO A 19 12.111 0.411 -4.309 1.00 7.07 C ATOM 304 C PRO A 19 11.615 1.524 -5.247 1.00 6.65 C ATOM 305 O PRO A 19 11.202 2.602 -4.747 1.00 6.37 O ATOM 306 CB PRO A 19 13.550 0.625 -3.781 1.00 7.61 C ATOM 307 CG PRO A 19 14.083 -0.755 -3.443 1.00 8.16 C ATOM 308 CD PRO A 19 13.318 -1.659 -4.407 1.00 7.49 C ATOM 0 HA PRO A 19 11.340 0.522 -3.547 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.173 1.110 -4.532 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.551 1.269 -2.902 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.160 -0.821 -3.595 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.892 -1.019 -2.403 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.916 -1.873 -5.293 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.088 -2.616 -3.939 1.00 7.49 H new ATOM 316 N SER A 20 11.570 1.229 -6.551 1.00 6.80 N ATOM 317 CA SER A 20 11.254 2.216 -7.574 1.00 6.28 C ATOM 318 C SER A 20 9.801 2.174 -7.930 1.00 8.45 C ATOM 319 O SER A 20 9.357 2.918 -8.855 1.00 7.26 O ATOM 320 CB SER A 20 12.200 2.067 -8.807 1.00 8.57 C ATOM 321 OG SER A 20 13.516 1.995 -8.353 1.00 11.13 O ATOM 0 H SER A 20 11.753 0.296 -6.921 1.00 6.80 H new ATOM 0 HA SER A 20 11.438 3.212 -7.170 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.946 1.171 -9.373 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.079 2.915 -9.481 1.00 8.57 H new ATOM 0 HG SER A 20 14.121 1.899 -9.118 1.00 11.13 H new ATOM 327 N ASP A 21 8.959 1.362 -7.304 1.00 7.50 N ATOM 328 CA ASP A 21 7.518 1.419 -7.462 1.00 7.70 C ATOM 329 C ASP A 21 7.012 2.492 -6.590 1.00 7.08 C ATOM 330 O ASP A 21 7.648 2.841 -5.583 1.00 8.11 O ATOM 331 CB ASP A 21 6.843 0.070 -7.067 1.00 11.00 C ATOM 332 CG ASP A 21 7.216 -0.968 -8.141 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.726 -0.806 -9.291 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.937 -1.957 -7.842 1.00 18.03 O ATOM 0 H ASP A 21 9.268 0.633 -6.661 1.00 7.50 H new ATOM 0 HA ASP A 21 7.280 1.612 -8.508 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.184 -0.256 -6.084 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.761 0.186 -7.006 1.00 11.00 H new ATOM 339 N THR A 22 5.879 3.134 -6.969 1.00 5.37 N ATOM 340 CA THR A 22 5.173 4.152 -6.304 1.00 6.01 C ATOM 341 C THR A 22 4.090 3.580 -5.503 1.00 8.01 C ATOM 342 O THR A 22 3.746 2.405 -5.566 1.00 8.11 O ATOM 343 CB THR A 22 4.530 5.236 -7.288 1.00 8.92 C ATOM 344 OG1 THR A 22 3.712 4.704 -8.287 1.00 10.22 O ATOM 345 CG2 THR A 22 5.667 6.011 -7.940 1.00 9.65 C ATOM 0 H THR A 22 5.424 2.892 -7.849 1.00 5.37 H new ATOM 0 HA THR A 22 5.911 4.656 -5.680 1.00 6.01 H new ATOM 0 HB THR A 22 3.882 5.868 -6.681 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.203 4.012 -8.778 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.256 6.759 -8.618 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.259 6.506 -7.170 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.302 5.324 -8.500 1.00 9.65 H new ATOM 353 N ILE A 23 3.585 4.318 -4.533 1.00 8.32 N ATOM 354 CA ILE A 23 2.422 3.946 -3.714 1.00 9.92 C ATOM 355 C ILE A 23 1.145 3.690 -4.616 1.00 10.01 C ATOM 356 O ILE A 23 0.421 2.773 -4.415 1.00 8.71 O ATOM 357 CB ILE A 23 2.129 5.017 -2.752 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.337 5.175 -1.823 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.924 4.632 -1.856 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.923 3.934 -1.140 1.00 12.30 C ATOM 0 H ILE A 23 3.977 5.224 -4.276 1.00 8.32 H new ATOM 0 HA ILE A 23 2.663 3.024 -3.184 1.00 9.92 H new ATOM 0 HB ILE A 23 1.909 5.930 -3.305 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.136 5.640 -2.400 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.058 5.880 -1.040 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.723 5.438 -1.150 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.045 4.468 -2.479 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.156 3.719 -1.307 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.771 4.226 -0.520 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.160 3.468 -0.516 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.255 3.224 -1.898 1.00 12.30 H new ATOM 372 N GLU A 24 1.012 4.484 -5.744 1.00 9.54 N ATOM 373 CA GLU A 24 0.146 4.214 -6.823 1.00 11.81 C ATOM 374 C GLU A 24 0.370 2.902 -7.567 1.00 11.14 C ATOM 375 O GLU A 24 -0.589 2.221 -7.747 1.00 10.62 O ATOM 376 CB GLU A 24 0.184 5.411 -7.762 1.00 19.24 C ATOM 377 CG GLU A 24 -0.527 5.195 -9.123 1.00 27.76 C ATOM 378 CD GLU A 24 -0.572 6.525 -9.844 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.459 7.109 -10.272 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.688 7.003 -10.197 1.00 36.51 O ATOM 0 H GLU A 24 1.548 5.342 -5.872 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.845 4.066 -6.395 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.275 6.263 -7.260 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.225 5.674 -7.950 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.008 4.456 -9.719 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.535 4.811 -8.969 1.00 27.76 H new ATOM 387 N ASN A 25 1.666 2.531 -7.834 1.00 9.43 N ATOM 388 CA ASN A 25 1.909 1.123 -8.260 1.00 10.96 C ATOM 389 C ASN A 25 1.548 0.066 -7.261 1.00 9.68 C ATOM 390 O ASN A 25 0.989 -0.960 -7.590 1.00 9.33 O ATOM 391 CB ASN A 25 3.306 0.765 -8.724 1.00 16.78 C ATOM 392 CG ASN A 25 3.933 1.746 -9.707 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.969 2.344 -9.501 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.235 1.875 -10.864 1.00 24.70 N ATOM 0 H ASN A 25 2.488 3.132 -7.768 1.00 9.43 H new ATOM 0 HA ASN A 25 1.227 1.119 -9.110 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.953 0.687 -7.850 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.276 -0.221 -9.188 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.577 2.493 -11.600 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.368 1.354 -10.997 1.00 24.70 H new ATOM 401 N VAL A 26 1.871 0.252 -5.970 1.00 6.52 N ATOM 402 CA VAL A 26 1.436 -0.593 -4.831 1.00 5.53 C ATOM 403 C VAL A 26 -0.098 -0.769 -4.849 1.00 4.42 C ATOM 404 O VAL A 26 -0.608 -1.917 -4.911 1.00 3.40 O ATOM 405 CB VAL A 26 1.911 -0.230 -3.451 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.417 -1.097 -2.316 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.479 -0.307 -3.526 1.00 8.12 C ATOM 0 H VAL A 26 2.466 1.025 -5.673 1.00 6.52 H new ATOM 0 HA VAL A 26 1.955 -1.533 -5.017 1.00 5.53 H new ATOM 0 HB VAL A 26 1.507 0.753 -3.207 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.829 -0.734 -1.375 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.328 -1.057 -2.275 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.737 -2.126 -2.479 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.903 -0.054 -2.554 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.781 -1.317 -3.802 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.843 0.397 -4.274 1.00 8.12 H new ATOM 417 N LYS A 27 -0.828 0.371 -4.858 1.00 2.64 N ATOM 418 CA LYS A 27 -2.261 0.394 -4.962 1.00 4.14 C ATOM 419 C LYS A 27 -2.864 -0.325 -6.184 1.00 5.58 C ATOM 420 O LYS A 27 -3.900 -1.047 -6.092 1.00 4.11 O ATOM 421 CB LYS A 27 -2.969 1.805 -4.903 1.00 3.97 C ATOM 422 CG LYS A 27 -2.776 2.783 -3.752 1.00 7.45 C ATOM 423 CD LYS A 27 -3.359 4.234 -3.720 1.00 9.02 C ATOM 424 CE LYS A 27 -3.341 4.997 -2.400 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.116 6.223 -2.633 1.00 15.47 N ATOM 0 H LYS A 27 -0.410 1.299 -4.791 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.473 -0.157 -4.045 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.679 2.335 -5.811 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.040 1.617 -4.972 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.159 2.283 -2.863 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.699 2.887 -3.620 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.812 4.827 -4.453 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.394 4.183 -4.059 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.781 4.403 -1.599 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.320 5.232 -2.098 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.097 6.814 -1.777 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.701 6.751 -3.427 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.100 5.974 -2.860 1.00 15.47 H new ATOM 439 N ALA A 28 -2.214 -0.311 -7.386 1.00 6.61 N ATOM 440 CA ALA A 28 -2.670 -1.033 -8.571 1.00 7.74 C ATOM 441 C ALA A 28 -2.538 -2.563 -8.321 1.00 9.17 C ATOM 442 O ALA A 28 -3.426 -3.349 -8.627 1.00 11.45 O ATOM 443 CB ALA A 28 -1.765 -0.654 -9.841 1.00 7.68 C ATOM 0 H ALA A 28 -1.352 0.213 -7.540 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.707 -0.760 -8.766 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.118 -1.201 -10.715 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.834 0.417 -10.030 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.727 -0.921 -9.641 1.00 7.68 H new ATOM 449 N LYS A 29 -1.469 -3.000 -7.649 1.00 8.96 N ATOM 450 CA LYS A 29 -1.187 -4.373 -7.312 1.00 7.90 C ATOM 451 C LYS A 29 -2.164 -4.896 -6.281 1.00 6.92 C ATOM 452 O LYS A 29 -2.537 -6.049 -6.315 1.00 6.87 O ATOM 453 CB LYS A 29 0.260 -4.500 -6.757 1.00 10.28 C ATOM 454 CG LYS A 29 1.265 -4.317 -7.863 1.00 14.94 C ATOM 455 CD LYS A 29 2.718 -4.210 -7.323 1.00 19.69 C ATOM 456 CE LYS A 29 3.638 -3.476 -8.275 1.00 22.63 C ATOM 457 NZ LYS A 29 3.583 -4.176 -9.597 1.00 24.98 N ATOM 0 H LYS A 29 -0.747 -2.362 -7.314 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.288 -4.966 -8.221 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.425 -3.753 -5.980 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.394 -5.477 -6.294 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.197 -5.156 -8.556 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.022 -3.417 -8.428 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.708 -3.695 -6.363 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.110 -5.211 -7.143 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.328 -2.436 -8.380 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.658 -3.467 -7.890 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.397 -3.888 -10.176 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.611 -5.205 -9.447 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.702 -3.922 -10.088 1.00 24.98 H new ATOM 471 N ILE A 30 -2.543 -4.029 -5.347 1.00 4.57 N ATOM 472 CA ILE A 30 -3.604 -4.285 -4.364 1.00 5.58 C ATOM 473 C ILE A 30 -4.960 -4.457 -4.984 1.00 7.26 C ATOM 474 O ILE A 30 -5.723 -5.307 -4.569 1.00 9.46 O ATOM 475 CB ILE A 30 -3.599 -3.307 -3.188 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.267 -3.553 -2.435 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.736 -3.637 -2.201 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.007 -2.293 -1.568 1.00 2.00 C ATOM 0 H ILE A 30 -2.116 -3.108 -5.246 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.358 -5.254 -3.930 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.719 -2.285 -3.549 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.334 -4.445 -1.812 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.449 -3.715 -3.137 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.715 -2.930 -1.372 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.695 -3.566 -2.714 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.603 -4.649 -1.818 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.076 -2.417 -1.015 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.932 -1.417 -2.212 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.830 -2.158 -0.866 1.00 2.00 H new ATOM 490 N GLN A 31 -5.283 -3.657 -6.028 1.00 7.06 N ATOM 491 CA GLN A 31 -6.531 -3.723 -6.807 1.00 8.67 C ATOM 492 C GLN A 31 -6.567 -5.018 -7.587 1.00 10.90 C ATOM 493 O GLN A 31 -7.601 -5.661 -7.623 1.00 9.63 O ATOM 494 CB GLN A 31 -6.735 -2.598 -7.824 1.00 9.12 C ATOM 495 CG GLN A 31 -8.152 -2.556 -8.398 1.00 10.76 C ATOM 496 CD GLN A 31 -8.280 -1.436 -9.458 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.314 -0.772 -9.861 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.545 -1.243 -9.866 1.00 14.76 N ATOM 0 H GLN A 31 -4.656 -2.924 -6.358 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.321 -3.636 -6.061 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.514 -1.642 -7.349 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.023 -2.721 -8.640 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.396 -3.519 -8.847 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.870 -2.388 -7.595 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.295 -1.825 -9.494 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.755 -0.514 -10.548 1.00 14.76 H new ATOM 507 N ASP A 32 -5.384 -5.385 -8.232 1.00 10.93 N ATOM 508 CA ASP A 32 -5.279 -6.643 -9.011 1.00 14.01 C ATOM 509 C ASP A 32 -5.548 -7.904 -8.157 1.00 14.04 C ATOM 510 O ASP A 32 -6.265 -8.846 -8.464 1.00 13.39 O ATOM 511 CB ASP A 32 -3.872 -6.759 -9.668 1.00 18.01 C ATOM 512 CG ASP A 32 -3.845 -7.873 -10.672 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.543 -7.681 -11.670 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.143 -8.912 -10.502 1.00 26.29 O ATOM 0 H ASP A 32 -4.529 -4.828 -8.214 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.051 -6.594 -9.779 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.614 -5.818 -10.154 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.120 -6.937 -8.899 1.00 18.01 H new ATOM 519 N LYS A 33 -5.048 -7.933 -6.895 1.00 14.22 N ATOM 520 CA LYS A 33 -5.372 -8.954 -5.905 1.00 14.00 C ATOM 521 C LYS A 33 -6.776 -8.906 -5.272 1.00 12.37 C ATOM 522 O LYS A 33 -7.529 -9.916 -5.437 1.00 12.17 O ATOM 523 CB LYS A 33 -4.405 -8.972 -4.662 1.00 18.62 C ATOM 524 CG LYS A 33 -2.912 -9.119 -5.113 1.00 24.00 C ATOM 525 CD LYS A 33 -2.221 -10.376 -4.588 1.00 27.61 C ATOM 526 CE LYS A 33 -0.750 -10.551 -5.089 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.011 -11.664 -4.569 1.00 30.06 N ATOM 0 H LYS A 33 -4.398 -7.228 -6.546 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.280 -9.834 -6.542 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.527 -8.053 -4.089 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.672 -9.797 -4.001 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.872 -9.124 -6.202 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.355 -8.244 -4.777 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.222 -10.350 -3.498 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.802 -11.249 -4.887 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.771 -10.637 -6.175 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.201 -9.640 -4.851 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.492 -12.140 -5.345 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.677 -11.326 -3.866 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.665 -12.335 -4.118 1.00 30.06 H new ATOM 541 N GLU A 34 -7.209 -7.723 -4.697 1.00 10.11 N ATOM 542 CA GLU A 34 -8.397 -7.722 -3.777 1.00 10.07 C ATOM 543 C GLU A 34 -9.514 -6.936 -4.341 1.00 9.32 C ATOM 544 O GLU A 34 -10.479 -6.723 -3.636 1.00 11.61 O ATOM 545 CB GLU A 34 -7.914 -7.105 -2.399 1.00 14.77 C ATOM 546 CG GLU A 34 -6.876 -8.005 -1.647 1.00 18.75 C ATOM 547 CD GLU A 34 -7.460 -9.361 -1.251 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.374 -9.393 -0.404 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.003 -10.328 -1.814 1.00 21.95 O ATOM 0 H GLU A 34 -6.777 -6.811 -4.847 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.771 -8.737 -3.640 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.470 -6.127 -2.583 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.780 -6.947 -1.756 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.005 -8.160 -2.283 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.530 -7.486 -0.753 1.00 18.75 H new ATOM 556 N GLY A 35 -9.434 -6.447 -5.543 1.00 7.22 N ATOM 557 CA GLY A 35 -10.594 -5.840 -6.117 1.00 6.29 C ATOM 558 C GLY A 35 -10.897 -4.481 -5.670 1.00 6.93 C ATOM 559 O GLY A 35 -11.839 -3.940 -6.202 1.00 7.41 O ATOM 0 H GLY A 35 -8.600 -6.455 -6.131 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.473 -5.826 -7.200 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.455 -6.472 -5.900 1.00 6.29 H new ATOM 563 N ILE A 36 -10.131 -3.899 -4.787 1.00 5.86 N ATOM 564 CA ILE A 36 -10.439 -2.633 -4.140 1.00 6.07 C ATOM 565 C ILE A 36 -9.891 -1.517 -5.085 1.00 6.36 C ATOM 566 O ILE A 36 -8.652 -1.558 -5.300 1.00 6.18 O ATOM 567 CB ILE A 36 -9.761 -2.517 -2.764 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.176 -3.665 -1.918 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.264 -1.177 -2.196 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.257 -3.720 -0.706 1.00 9.49 C ATOM 0 H ILE A 36 -9.244 -4.299 -4.482 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.513 -2.547 -3.974 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.672 -2.540 -2.810 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.213 -3.550 -1.603 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.116 -4.595 -2.483 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.828 -1.013 -1.211 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.970 -0.366 -2.863 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.350 -1.202 -2.112 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.544 -4.557 -0.070 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.227 -3.852 -1.036 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.341 -2.791 -0.143 1.00 9.49 H new ATOM 582 N PRO A 37 -10.624 -0.551 -5.714 1.00 8.65 N ATOM 583 CA PRO A 37 -10.075 0.605 -6.498 1.00 9.18 C ATOM 584 C PRO A 37 -8.979 1.355 -5.744 1.00 9.85 C ATOM 585 O PRO A 37 -9.214 1.519 -4.579 1.00 8.51 O ATOM 586 CB PRO A 37 -11.413 1.449 -6.684 1.00 11.42 C ATOM 587 CG PRO A 37 -12.542 0.400 -6.696 1.00 9.27 C ATOM 588 CD PRO A 37 -12.093 -0.529 -5.574 1.00 8.33 C ATOM 0 HA PRO A 37 -9.570 0.346 -7.428 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.546 2.164 -5.872 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.394 2.021 -7.612 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.518 0.843 -6.498 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.615 -0.116 -7.653 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.398 -0.155 -4.597 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.522 -1.525 -5.682 1.00 8.33 H new ATOM 596 N PRO A 38 -7.851 1.888 -6.255 1.00 8.71 N ATOM 597 CA PRO A 38 -6.870 2.632 -5.428 1.00 9.08 C ATOM 598 C PRO A 38 -7.446 3.787 -4.568 1.00 9.28 C ATOM 599 O PRO A 38 -6.877 4.066 -3.518 1.00 6.50 O ATOM 600 CB PRO A 38 -5.904 3.056 -6.465 1.00 10.31 C ATOM 601 CG PRO A 38 -5.955 1.977 -7.585 1.00 10.81 C ATOM 602 CD PRO A 38 -7.368 1.432 -7.528 1.00 12.00 C ATOM 0 HA PRO A 38 -6.439 2.030 -4.628 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.165 4.038 -6.860 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.900 3.137 -6.050 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.736 2.409 -8.562 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.220 1.191 -7.412 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.978 1.811 -8.348 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.382 0.344 -7.597 1.00 12.00 H new ATOM 610 N ASP A 39 -8.551 4.439 -5.059 1.00 11.20 N ATOM 611 CA ASP A 39 -9.178 5.541 -4.354 1.00 14.96 C ATOM 612 C ASP A 39 -10.030 5.020 -3.167 1.00 13.99 C ATOM 613 O ASP A 39 -10.428 5.758 -2.251 1.00 13.75 O ATOM 614 CB ASP A 39 -10.089 6.377 -5.320 1.00 24.16 C ATOM 615 CG ASP A 39 -9.159 7.207 -6.200 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.403 8.045 -5.618 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.213 7.129 -7.455 1.00 35.55 O ATOM 0 H ASP A 39 -9.003 4.198 -5.941 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.384 6.182 -3.971 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.712 5.721 -5.928 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.762 7.021 -4.755 1.00 24.16 H new ATOM 622 N GLN A 40 -10.395 3.780 -3.218 1.00 11.60 N ATOM 623 CA GLN A 40 -10.987 3.172 -2.012 1.00 10.76 C ATOM 624 C GLN A 40 -10.024 2.581 -1.067 1.00 8.01 C ATOM 625 O GLN A 40 -10.420 1.843 -0.159 1.00 8.96 O ATOM 626 CB GLN A 40 -12.076 2.114 -2.422 1.00 11.14 C ATOM 627 CG GLN A 40 -13.205 2.776 -3.316 1.00 14.85 C ATOM 628 CD GLN A 40 -14.336 1.744 -3.356 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.404 0.860 -2.492 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.254 1.907 -4.323 1.00 18.16 N ATOM 0 H GLN A 40 -10.311 3.169 -4.030 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.441 3.999 -1.466 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.606 1.297 -2.970 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.523 1.682 -1.527 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.546 3.718 -2.887 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.836 2.996 -4.318 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.145 2.654 -5.009 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.060 1.284 -4.371 1.00 18.16 H new ATOM 639 N GLN A 41 -8.721 2.971 -1.151 1.00 6.52 N ATOM 640 CA GLN A 41 -7.649 2.433 -0.291 1.00 3.87 C ATOM 641 C GLN A 41 -6.862 3.556 0.362 1.00 4.79 C ATOM 642 O GLN A 41 -6.348 4.492 -0.252 1.00 6.34 O ATOM 643 CB GLN A 41 -6.637 1.622 -1.176 1.00 4.20 C ATOM 644 CG GLN A 41 -7.110 0.323 -1.804 1.00 3.20 C ATOM 645 CD GLN A 41 -5.962 -0.173 -2.714 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.813 0.087 -2.407 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.264 -0.834 -3.858 1.00 7.13 N ATOM 0 H GLN A 41 -8.393 3.668 -1.820 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.113 1.808 0.472 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.300 2.276 -1.980 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.765 1.396 -0.562 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.343 -0.416 -1.037 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.021 0.481 -2.381 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.237 -1.037 -4.088 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.519 -1.128 -4.489 1.00 7.13 H new ATOM 656 N ARG A 42 -6.612 3.417 1.683 1.00 5.73 N ATOM 657 CA ARG A 42 -5.529 4.147 2.349 1.00 6.97 C ATOM 658 C ARG A 42 -4.450 3.162 2.698 1.00 7.15 C ATOM 659 O ARG A 42 -4.695 2.096 3.221 1.00 7.33 O ATOM 660 CB ARG A 42 -6.006 4.829 3.641 1.00 13.23 C ATOM 661 CG ARG A 42 -6.806 6.242 3.458 1.00 21.27 C ATOM 662 CD ARG A 42 -6.804 7.069 4.738 1.00 26.14 C ATOM 663 NE ARG A 42 -7.375 8.440 4.516 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.665 8.729 4.578 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.642 7.954 5.048 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.024 9.994 4.311 1.00 36.39 N ATOM 0 H ARG A 42 -7.147 2.807 2.300 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.168 4.922 1.673 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.655 4.135 4.175 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.138 5.007 4.275 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.347 6.817 2.654 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.834 6.040 3.158 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.383 6.554 5.505 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.784 7.156 5.113 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.726 9.198 4.304 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.426 7.026 5.412 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.605 8.289 5.044 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.314 10.686 4.073 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.007 10.263 4.346 1.00 36.39 H new ATOM 680 N LEU A 43 -3.192 3.468 2.429 1.00 4.65 N ATOM 681 CA LEU A 43 -2.072 2.638 2.764 1.00 3.51 C ATOM 682 C LEU A 43 -1.208 3.281 3.789 1.00 5.56 C ATOM 683 O LEU A 43 -0.891 4.496 3.720 1.00 4.19 O ATOM 684 CB LEU A 43 -1.217 2.226 1.531 1.00 3.74 C ATOM 685 CG LEU A 43 -2.054 1.699 0.341 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.071 1.306 -0.768 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.923 0.506 0.714 1.00 6.41 C ATOM 0 H LEU A 43 -2.925 4.331 1.956 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.500 1.724 3.176 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.634 3.086 1.201 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.507 1.456 1.833 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.739 2.482 0.015 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.624 0.928 -1.628 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.490 2.179 -1.066 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.399 0.531 -0.400 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.487 0.180 -0.160 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.290 -0.310 1.063 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.615 0.793 1.506 1.00 6.41 H new ATOM 699 N ILE A 44 -0.931 2.616 4.868 1.00 4.58 N ATOM 700 CA ILE A 44 -0.211 3.216 6.007 1.00 5.55 C ATOM 701 C ILE A 44 1.029 2.366 6.355 1.00 5.46 C ATOM 702 O ILE A 44 0.891 1.141 6.508 1.00 6.04 O ATOM 703 CB ILE A 44 -1.134 3.405 7.242 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.350 4.310 6.987 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.325 3.880 8.452 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.254 4.498 8.177 1.00 13.90 C ATOM 0 H ILE A 44 -1.188 1.639 5.008 1.00 4.58 H new ATOM 0 HA ILE A 44 0.121 4.211 5.711 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.553 2.422 7.458 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.996 5.287 6.658 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.933 3.890 6.167 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.989 4.007 9.307 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.439 3.140 8.692 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.152 4.832 8.220 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.084 5.150 7.904 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.642 3.531 8.495 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.691 4.949 8.994 1.00 13.90 H new ATOM 718 N PHE A 45 2.191 3.026 6.622 1.00 6.75 N ATOM 719 CA PHE A 45 3.433 2.383 7.034 1.00 4.70 C ATOM 720 C PHE A 45 3.669 2.884 8.396 1.00 6.34 C ATOM 721 O PHE A 45 4.180 4.024 8.537 1.00 5.45 O ATOM 722 CB PHE A 45 4.591 2.893 6.115 1.00 5.51 C ATOM 723 CG PHE A 45 5.963 2.271 6.315 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.086 0.931 6.708 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.148 2.932 6.052 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.304 0.278 6.924 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.412 2.342 6.313 1.00 6.64 C ATOM 728 CZ PHE A 45 8.463 0.990 6.670 1.00 6.84 C ATOM 0 H PHE A 45 2.273 4.040 6.550 1.00 6.75 H new ATOM 0 HA PHE A 45 3.385 1.295 6.979 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.295 2.732 5.078 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.685 3.970 6.256 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.178 0.364 6.854 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.111 3.928 5.635 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.339 -0.743 7.275 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.318 2.926 6.237 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.420 0.495 6.748 1.00 6.84 H new ATOM 738 N ALA A 46 3.429 2.119 9.453 1.00 6.53 N ATOM 739 CA ALA A 46 3.784 2.496 10.804 1.00 7.15 C ATOM 740 C ALA A 46 3.314 3.827 11.348 1.00 9.00 C ATOM 741 O ALA A 46 4.015 4.581 12.073 1.00 11.15 O ATOM 742 CB ALA A 46 5.318 2.619 10.971 1.00 8.99 C ATOM 0 H ALA A 46 2.976 1.208 9.389 1.00 6.53 H new ATOM 0 HA ALA A 46 3.283 1.691 11.341 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.551 2.903 11.997 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.787 1.661 10.745 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.698 3.379 10.289 1.00 8.99 H new ATOM 748 N GLY A 47 2.017 4.120 11.094 1.00 9.35 N ATOM 749 CA GLY A 47 1.388 5.332 11.485 1.00 11.68 C ATOM 750 C GLY A 47 1.456 6.443 10.486 1.00 11.14 C ATOM 751 O GLY A 47 0.956 7.524 10.689 1.00 13.93 O ATOM 0 H GLY A 47 1.394 3.483 10.598 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.340 5.124 11.701 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.843 5.674 12.415 1.00 11.68 H new ATOM 755 N LYS A 48 2.204 6.219 9.407 1.00 10.47 N ATOM 756 CA LYS A 48 2.508 7.172 8.325 1.00 8.82 C ATOM 757 C LYS A 48 1.686 6.888 7.088 1.00 7.68 C ATOM 758 O LYS A 48 1.916 5.885 6.425 1.00 6.47 O ATOM 759 CB LYS A 48 4.079 7.318 8.081 1.00 9.74 C ATOM 760 CG LYS A 48 4.474 8.448 7.157 1.00 14.14 C ATOM 761 CD LYS A 48 4.127 9.901 7.517 1.00 16.32 C ATOM 762 CE LYS A 48 4.510 10.945 6.499 1.00 20.04 C ATOM 763 NZ LYS A 48 5.923 11.364 6.750 1.00 23.92 N ATOM 0 H LYS A 48 2.644 5.313 9.249 1.00 10.47 H new ATOM 0 HA LYS A 48 2.195 8.167 8.642 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.570 7.465 9.043 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.457 6.382 7.670 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.555 8.397 7.028 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.027 8.241 6.185 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.052 9.965 7.687 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.614 10.147 8.461 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.408 10.544 5.490 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.843 11.804 6.570 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.200 12.085 6.054 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.003 11.760 7.708 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.550 10.539 6.663 1.00 23.92 H new ATOM 777 N GLN A 49 0.723 7.766 6.777 1.00 8.89 N ATOM 778 CA GLN A 49 -0.023 7.724 5.542 1.00 7.18 C ATOM 779 C GLN A 49 0.825 7.987 4.319 1.00 8.23 C ATOM 780 O GLN A 49 1.778 8.782 4.336 1.00 9.70 O ATOM 781 CB GLN A 49 -1.202 8.685 5.678 1.00 11.67 C ATOM 782 CG GLN A 49 -2.187 8.416 6.793 1.00 15.82 C ATOM 783 CD GLN A 49 -3.293 9.454 6.801 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.361 10.282 7.679 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.146 9.389 5.738 1.00 20.67 N ATOM 0 H GLN A 49 0.447 8.530 7.394 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.395 6.713 5.377 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.804 9.691 5.814 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.750 8.683 4.736 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.617 7.422 6.672 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.668 8.424 7.752 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.028 8.661 5.033 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.901 10.068 5.648 1.00 20.67 H new ATOM 794 N LEU A 50 0.518 7.283 3.217 1.00 6.51 N ATOM 795 CA LEU A 50 1.366 7.143 2.054 1.00 7.41 C ATOM 796 C LEU A 50 0.730 7.784 0.785 1.00 8.27 C ATOM 797 O LEU A 50 -0.375 7.517 0.369 1.00 8.34 O ATOM 798 CB LEU A 50 1.714 5.594 1.818 1.00 7.13 C ATOM 799 CG LEU A 50 2.357 4.870 3.002 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.348 3.353 2.688 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.814 5.289 3.342 1.00 9.11 C ATOM 0 H LEU A 50 -0.365 6.782 3.123 1.00 6.51 H new ATOM 0 HA LEU A 50 2.292 7.687 2.242 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.796 5.071 1.551 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.384 5.518 0.962 1.00 7.13 H new ATOM 0 HG LEU A 50 1.767 5.143 3.877 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.801 2.807 3.516 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.321 3.016 2.551 1.00 8.14 H new ATOM 0 HD13 LEU A 50 2.916 3.167 1.776 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.168 4.712 4.196 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.457 5.098 2.483 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.840 6.351 3.585 1.00 9.11 H new ATOM 813 N GLU A 51 1.508 8.675 0.197 1.00 9.43 N ATOM 814 CA GLU A 51 1.063 9.500 -0.909 1.00 11.90 C ATOM 815 C GLU A 51 1.444 8.813 -2.250 1.00 11.49 C ATOM 816 O GLU A 51 2.572 8.293 -2.486 1.00 9.88 O ATOM 817 CB GLU A 51 1.715 10.969 -0.825 1.00 16.56 C ATOM 818 CG GLU A 51 1.031 11.874 0.251 1.00 26.06 C ATOM 819 CD GLU A 51 -0.372 12.156 -0.051 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.713 12.852 -1.039 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.262 11.794 0.792 1.00 32.13 O ATOM 0 H GLU A 51 2.474 8.847 0.477 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.020 9.611 -0.855 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.777 10.878 -0.595 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.640 11.451 -1.800 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.097 11.387 1.224 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.577 12.814 0.328 1.00 26.06 H new ATOM 828 N ASP A 52 0.492 8.803 -3.178 1.00 12.71 N ATOM 829 CA ASP A 52 0.461 7.936 -4.340 1.00 16.56 C ATOM 830 C ASP A 52 1.681 7.932 -5.221 1.00 15.83 C ATOM 831 O ASP A 52 2.199 6.907 -5.646 1.00 17.21 O ATOM 832 CB ASP A 52 -0.740 8.383 -5.174 1.00 21.05 C ATOM 833 CG ASP A 52 -2.078 8.349 -4.360 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.275 9.176 -3.474 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.940 7.448 -4.680 1.00 28.37 O ATOM 0 H ASP A 52 -0.312 9.429 -3.134 1.00 12.71 H new ATOM 0 HA ASP A 52 0.407 6.915 -3.961 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.567 9.394 -5.542 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.833 7.738 -6.048 1.00 21.05 H new ATOM 840 N GLY A 53 2.126 9.196 -5.539 1.00 15.00 N ATOM 841 CA GLY A 53 3.087 9.517 -6.576 1.00 11.77 C ATOM 842 C GLY A 53 4.479 9.375 -6.074 1.00 11.10 C ATOM 843 O GLY A 53 5.482 9.618 -6.734 1.00 11.25 O ATOM 0 H GLY A 53 1.794 10.024 -5.044 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.937 8.860 -7.432 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.924 10.537 -6.924 1.00 11.77 H new ATOM 847 N ARG A 54 4.625 9.095 -4.798 1.00 8.53 N ATOM 848 CA ARG A 54 5.893 8.850 -4.136 1.00 9.05 C ATOM 849 C ARG A 54 6.323 7.349 -4.106 1.00 8.96 C ATOM 850 O ARG A 54 5.519 6.405 -3.955 1.00 11.60 O ATOM 851 CB ARG A 54 5.866 9.401 -2.678 1.00 7.97 C ATOM 852 CG ARG A 54 5.952 10.991 -2.585 1.00 9.62 C ATOM 853 CD ARG A 54 7.334 11.635 -2.758 1.00 12.20 C ATOM 854 NE ARG A 54 7.413 12.993 -2.178 1.00 18.23 N ATOM 855 CZ ARG A 54 7.153 14.190 -2.789 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.853 14.248 -4.074 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.312 15.335 -2.120 1.00 23.38 N ATOM 0 H ARG A 54 3.830 9.028 -4.163 1.00 8.53 H new ATOM 0 HA ARG A 54 6.634 9.378 -4.736 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.949 9.068 -2.191 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.698 8.969 -2.122 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.289 11.409 -3.342 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.559 11.293 -1.614 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.086 11.001 -2.289 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.576 11.684 -3.820 1.00 12.20 H new ATOM 0 HE ARG A 54 7.697 13.044 -1.200 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.812 13.392 -4.627 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.662 15.149 -4.513 1.00 25.50 H new ATOM 0 HH21 ARG A 54 7.628 15.319 -1.150 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.117 16.225 -2.579 1.00 23.38 H new ATOM 871 N THR A 55 7.682 7.163 -4.272 1.00 9.05 N ATOM 872 CA THR A 55 8.323 5.872 -4.322 1.00 9.03 C ATOM 873 C THR A 55 8.531 5.178 -3.008 1.00 8.15 C ATOM 874 O THR A 55 8.726 5.787 -1.914 1.00 5.91 O ATOM 875 CB THR A 55 9.544 5.744 -5.220 1.00 11.15 C ATOM 876 OG1 THR A 55 10.621 6.371 -4.602 1.00 11.95 O ATOM 877 CG2 THR A 55 9.284 6.265 -6.617 1.00 11.71 C ATOM 0 H THR A 55 8.335 7.940 -4.372 1.00 9.05 H new ATOM 0 HA THR A 55 7.534 5.318 -4.830 1.00 9.03 H new ATOM 0 HB THR A 55 9.784 4.689 -5.354 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.415 6.294 -5.171 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.185 6.152 -7.221 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.470 5.700 -7.071 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.010 7.319 -6.567 1.00 11.71 H new ATOM 885 N LEU A 56 8.607 3.822 -2.989 1.00 6.91 N ATOM 886 CA LEU A 56 8.944 3.060 -1.852 1.00 8.29 C ATOM 887 C LEU A 56 10.298 3.479 -1.325 1.00 8.05 C ATOM 888 O LEU A 56 10.458 3.523 -0.095 1.00 10.17 O ATOM 889 CB LEU A 56 8.889 1.573 -2.195 1.00 6.60 C ATOM 890 CG LEU A 56 7.538 0.869 -2.520 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.671 -0.622 -2.561 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.491 1.301 -1.576 1.00 8.64 C ATOM 0 H LEU A 56 8.422 3.251 -3.813 1.00 6.91 H new ATOM 0 HA LEU A 56 8.221 3.242 -1.057 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.542 1.420 -3.054 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.334 1.036 -1.357 1.00 6.60 H new ATOM 0 HG LEU A 56 7.238 1.175 -3.522 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.703 -1.067 -2.791 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.391 -0.902 -3.330 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.016 -0.983 -1.592 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.554 0.799 -1.818 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.789 1.044 -0.560 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.355 2.380 -1.652 1.00 8.64 H new ATOM 904 N SER A 57 11.242 3.783 -2.166 1.00 8.92 N ATOM 905 CA SER A 57 12.517 4.381 -1.659 1.00 9.00 C ATOM 906 C SER A 57 12.423 5.660 -0.870 1.00 9.44 C ATOM 907 O SER A 57 13.106 5.904 0.094 1.00 10.91 O ATOM 908 CB SER A 57 13.443 4.643 -2.933 1.00 10.32 C ATOM 909 OG SER A 57 14.812 5.062 -2.574 1.00 13.59 O ATOM 0 H SER A 57 11.193 3.647 -3.176 1.00 8.92 H new ATOM 0 HA SER A 57 12.909 3.661 -0.941 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.493 3.734 -3.532 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.985 5.411 -3.556 1.00 10.32 H new ATOM 0 HG SER A 57 15.334 5.207 -3.390 1.00 13.59 H new ATOM 915 N ASP A 58 11.546 6.586 -1.299 1.00 9.11 N ATOM 916 CA ASP A 58 11.343 7.834 -0.609 1.00 7.91 C ATOM 917 C ASP A 58 10.722 7.670 0.799 1.00 9.12 C ATOM 918 O ASP A 58 11.044 8.448 1.683 1.00 8.61 O ATOM 919 CB ASP A 58 10.479 8.687 -1.569 1.00 8.41 C ATOM 920 CG ASP A 58 10.503 10.130 -1.016 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.465 10.806 -1.389 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.724 10.418 -0.046 1.00 11.70 O ATOM 0 H ASP A 58 10.969 6.473 -2.133 1.00 9.11 H new ATOM 0 HA ASP A 58 12.292 8.323 -0.389 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.878 8.653 -2.583 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.459 8.306 -1.615 1.00 8.41 H new ATOM 927 N TYR A 59 9.849 6.692 1.013 1.00 7.97 N ATOM 928 CA TYR A 59 9.189 6.405 2.232 1.00 8.45 C ATOM 929 C TYR A 59 10.092 5.542 3.103 1.00 10.98 C ATOM 930 O TYR A 59 9.675 5.311 4.240 1.00 12.95 O ATOM 931 CB TYR A 59 7.821 5.827 1.848 1.00 7.94 C ATOM 932 CG TYR A 59 6.765 6.885 1.665 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.315 7.525 2.800 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.156 7.135 0.436 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.292 8.452 2.786 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.086 7.985 0.368 1.00 6.52 C ATOM 937 CZ TYR A 59 4.725 8.703 1.507 1.00 6.76 C ATOM 938 OH TYR A 59 3.845 9.809 1.328 1.00 7.63 O ATOM 0 H TYR A 59 9.581 6.046 0.270 1.00 7.97 H new ATOM 0 HA TYR A 59 8.993 7.272 2.863 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.920 5.257 0.924 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.498 5.129 2.620 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.784 7.290 3.744 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.528 6.659 -0.459 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.948 8.950 3.681 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.531 8.098 -0.552 1.00 6.52 H new ATOM 0 HH TYR A 59 4.335 10.555 0.923 1.00 7.63 H new ATOM 948 N ASN A 60 11.249 5.129 2.597 1.00 12.38 N ATOM 949 CA ASN A 60 12.176 4.161 3.242 1.00 13.94 C ATOM 950 C ASN A 60 11.536 2.716 3.377 1.00 14.16 C ATOM 951 O ASN A 60 11.715 1.985 4.370 1.00 14.26 O ATOM 952 CB ASN A 60 12.665 4.652 4.612 1.00 19.23 C ATOM 953 CG ASN A 60 13.303 6.003 4.648 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.611 6.685 3.655 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.550 6.582 5.863 1.00 24.09 N ATOM 0 H ASN A 60 11.594 5.461 1.696 1.00 12.38 H new ATOM 0 HA ASN A 60 13.039 4.088 2.580 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.816 4.658 5.295 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.381 3.926 4.999 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.961 7.514 5.910 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.323 6.081 6.722 1.00 24.09 H new ATOM 962 N ILE A 61 10.789 2.307 2.314 1.00 11.08 N ATOM 963 CA ILE A 61 10.088 1.055 2.375 1.00 11.78 C ATOM 964 C ILE A 61 10.904 0.026 1.672 1.00 13.74 C ATOM 965 O ILE A 61 11.524 0.210 0.651 1.00 14.60 O ATOM 966 CB ILE A 61 8.708 1.137 1.751 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.803 2.082 2.581 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.051 -0.270 1.686 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.514 2.530 1.844 1.00 11.42 C ATOM 0 H ILE A 61 10.677 2.828 1.444 1.00 11.08 H new ATOM 0 HA ILE A 61 9.945 0.789 3.422 1.00 11.78 H new ATOM 0 HB ILE A 61 8.816 1.528 0.739 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.524 1.580 3.507 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.377 2.966 2.858 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.062 -0.189 1.235 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.671 -0.934 1.084 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.958 -0.675 2.694 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.935 3.189 2.491 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.783 3.062 0.932 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.917 1.654 1.590 1.00 11.42 H new ATOM 981 N GLN A 62 10.996 -1.107 2.304 1.00 13.97 N ATOM 982 CA GLN A 62 12.012 -2.060 2.002 1.00 15.52 C ATOM 983 C GLN A 62 11.371 -3.452 2.004 1.00 13.94 C ATOM 984 O GLN A 62 10.207 -3.501 2.311 1.00 12.15 O ATOM 985 CB GLN A 62 13.087 -2.158 3.151 1.00 19.53 C ATOM 986 CG GLN A 62 13.765 -0.771 3.362 1.00 26.38 C ATOM 987 CD GLN A 62 14.668 -0.789 4.580 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.178 -0.700 5.722 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.984 -0.765 4.415 1.00 32.71 N ATOM 0 H GLN A 62 10.361 -1.394 3.049 1.00 13.97 H new ATOM 0 HA GLN A 62 12.463 -1.757 1.057 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.614 -2.486 4.077 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.839 -2.905 2.895 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.346 -0.507 2.478 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.001 -0.003 3.482 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.382 -0.838 3.479 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.598 -0.673 5.224 1.00 32.71 H new ATOM 998 N LYS A 63 12.093 -4.542 1.717 1.00 11.73 N ATOM 999 CA LYS A 63 11.698 -5.924 2.000 1.00 11.97 C ATOM 1000 C LYS A 63 11.282 -6.207 3.399 1.00 10.41 C ATOM 1001 O LYS A 63 11.758 -5.562 4.305 1.00 9.59 O ATOM 1002 CB LYS A 63 12.876 -6.890 1.607 1.00 13.73 C ATOM 1003 CG LYS A 63 12.548 -8.406 1.542 1.00 16.98 C ATOM 1004 CD LYS A 63 13.762 -9.252 1.037 1.00 20.19 C ATOM 1005 CE LYS A 63 13.408 -10.768 0.901 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.487 -11.621 0.388 1.00 25.97 N ATOM 0 H LYS A 63 13.004 -4.481 1.263 1.00 11.73 H new ATOM 0 HA LYS A 63 10.805 -6.092 1.398 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.256 -6.583 0.633 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.685 -6.748 2.324 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.251 -8.754 2.531 1.00 16.98 H new ATOM 0 HG3 LYS A 63 11.697 -8.564 0.880 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.093 -8.870 0.071 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.597 -9.136 1.729 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.105 -11.142 1.879 1.00 23.42 H new ATOM 0 HE3 LYS A 63 12.546 -10.865 0.241 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 14.156 -12.605 0.334 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.765 -11.297 -0.560 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.306 -11.566 1.026 1.00 25.97 H new ATOM 1020 N GLU A 64 10.391 -7.156 3.610 1.00 10.04 N ATOM 1021 CA GLU A 64 9.779 -7.511 4.868 1.00 10.94 C ATOM 1022 C GLU A 64 9.082 -6.354 5.602 1.00 9.74 C ATOM 1023 O GLU A 64 8.614 -6.466 6.753 1.00 9.42 O ATOM 1024 CB GLU A 64 10.723 -8.278 5.782 1.00 18.31 C ATOM 1025 CG GLU A 64 11.690 -7.438 6.722 1.00 24.16 C ATOM 1026 CD GLU A 64 12.359 -8.457 7.690 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.420 -9.013 7.259 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.842 -8.718 8.839 1.00 31.72 O ATOM 0 H GLU A 64 10.053 -7.741 2.846 1.00 10.04 H new ATOM 0 HA GLU A 64 8.971 -8.187 4.586 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.120 -8.928 6.417 1.00 18.31 H new ATOM 0 HB3 GLU A 64 11.341 -8.925 5.159 1.00 18.31 H new ATOM 0 HG2 GLU A 64 12.441 -6.911 6.134 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.133 -6.684 7.277 1.00 24.16 H new ATOM 1035 N SER A 65 8.841 -5.178 5.018 1.00 6.85 N ATOM 1036 CA SER A 65 7.949 -4.166 5.563 1.00 6.90 C ATOM 1037 C SER A 65 6.480 -4.630 5.492 1.00 4.72 C ATOM 1038 O SER A 65 6.019 -5.234 4.563 1.00 3.91 O ATOM 1039 CB SER A 65 7.887 -2.808 4.787 1.00 7.28 C ATOM 1040 OG SER A 65 9.196 -2.292 4.768 1.00 10.56 O ATOM 0 H SER A 65 9.272 -4.902 4.135 1.00 6.85 H new ATOM 0 HA SER A 65 8.362 -4.026 6.562 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.516 -2.958 3.773 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.204 -2.113 5.277 1.00 7.28 H new ATOM 0 HG SER A 65 9.161 -1.313 4.747 1.00 10.56 H new ATOM 1046 N THR A 66 5.736 -4.331 6.536 1.00 4.48 N ATOM 1047 CA THR A 66 4.325 -4.696 6.619 1.00 3.80 C ATOM 1048 C THR A 66 3.673 -3.358 6.555 1.00 4.60 C ATOM 1049 O THR A 66 3.733 -2.555 7.457 1.00 5.33 O ATOM 1050 CB THR A 66 3.887 -5.399 7.837 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.495 -6.662 7.942 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.377 -5.743 7.790 1.00 3.40 C ATOM 0 H THR A 66 6.085 -3.829 7.353 1.00 4.48 H new ATOM 0 HA THR A 66 4.077 -5.416 5.839 1.00 3.80 H new ATOM 0 HB THR A 66 4.143 -4.726 8.655 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.861 -6.922 7.071 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.093 -6.261 8.706 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.797 -4.825 7.698 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.177 -6.386 6.933 1.00 3.40 H new ATOM 1060 N LEU A 67 2.878 -3.212 5.444 1.00 4.17 N ATOM 1061 CA LEU A 67 1.983 -2.059 5.360 1.00 3.85 C ATOM 1062 C LEU A 67 0.612 -2.460 5.821 1.00 3.80 C ATOM 1063 O LEU A 67 0.147 -3.594 5.786 1.00 5.54 O ATOM 1064 CB LEU A 67 1.895 -1.466 3.904 1.00 7.18 C ATOM 1065 CG LEU A 67 3.192 -0.662 3.400 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.552 -1.370 3.715 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.028 -0.439 1.863 1.00 11.66 C ATOM 0 H LEU A 67 2.852 -3.851 4.649 1.00 4.17 H new ATOM 0 HA LEU A 67 2.393 -1.280 6.003 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.704 -2.284 3.209 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.035 -0.799 3.855 1.00 7.18 H new ATOM 0 HG LEU A 67 3.242 0.280 3.946 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.375 -0.760 3.341 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.655 -1.497 4.793 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.575 -2.346 3.231 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.891 0.106 1.480 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.956 -1.404 1.361 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.122 0.137 1.674 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.176 -1.454 6.267 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.541 -1.724 6.656 1.00 4.17 C ATOM 1081 C HIS A 68 -2.454 -1.337 5.428 1.00 5.32 C ATOM 1082 O HIS A 68 -2.237 -0.358 4.697 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.942 -0.751 7.764 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.106 -0.868 8.970 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.210 -0.602 9.105 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.489 -1.339 10.189 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.628 -0.895 10.361 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.405 -1.373 11.039 1.00 16.30 N ATOM 0 H HIS A 68 0.117 -0.481 6.358 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.642 -2.763 6.969 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.879 0.269 7.384 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.983 -0.927 8.033 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.807 -0.232 8.365 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -2.492 -1.641 10.450 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.629 -0.762 10.743 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.464 -2.105 5.150 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.494 -1.792 4.164 1.00 3.97 C ATOM 1098 C LEU A 69 -5.734 -1.368 4.858 1.00 5.07 C ATOM 1099 O LEU A 69 -6.289 -2.071 5.700 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.712 -3.046 3.302 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.812 -2.996 2.234 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.703 -1.816 1.224 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.824 -4.364 1.484 1.00 9.96 C ATOM 0 H LEU A 69 -3.613 -3.002 5.612 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.192 -0.967 3.518 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.771 -3.278 2.803 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.932 -3.878 3.971 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.751 -2.813 2.756 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.526 -1.870 0.511 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.752 -0.870 1.763 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.755 -1.881 0.690 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.600 -4.352 0.718 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.854 -4.531 1.016 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.027 -5.166 2.194 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.192 -0.134 4.549 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.321 0.441 5.202 1.00 6.26 C ATOM 1117 C VAL A 70 -8.284 0.876 4.082 1.00 9.22 C ATOM 1118 O VAL A 70 -7.826 1.467 3.097 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.002 1.682 5.978 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.164 2.263 6.839 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.829 1.392 6.935 1.00 8.54 C ATOM 0 H VAL A 70 -5.770 0.465 3.839 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.717 -0.298 5.899 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.773 2.429 5.218 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.821 3.159 7.356 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.004 2.517 6.193 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.481 1.520 7.571 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.592 2.292 7.503 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.108 0.593 7.621 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.956 1.086 6.358 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.593 0.517 4.259 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.611 0.920 3.309 1.00 16.06 C ATOM 1133 C LEU A 71 -10.902 2.424 3.452 1.00 18.09 C ATOM 1134 O LEU A 71 -10.917 2.940 4.560 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.759 0.017 3.621 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.553 -1.519 3.417 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.814 -2.392 3.575 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.897 -1.837 2.040 1.00 19.57 C ATOM 0 H LEU A 71 -9.936 -0.039 5.042 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.331 0.816 2.261 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.042 0.182 4.661 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.605 0.326 3.007 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.887 -1.787 4.237 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.555 -3.438 3.412 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.217 -2.270 4.580 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.562 -2.086 2.844 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.771 -2.915 1.937 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.537 -1.468 1.238 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.923 -1.351 1.980 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.141 3.192 2.355 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.339 4.597 2.173 1.00 25.83 C ATOM 1152 C ARG A 72 -12.609 4.886 1.436 1.00 27.74 C ATOM 1153 O ARG A 72 -12.767 4.624 0.268 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.177 5.260 1.394 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.238 6.765 1.265 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.934 7.289 0.574 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.823 8.805 0.748 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.666 9.460 0.575 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.663 8.860 0.018 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.568 10.714 0.954 1.00 35.02 N ATOM 0 H ARG A 72 -11.202 2.728 1.449 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.386 5.015 3.179 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.240 4.995 1.884 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.146 4.831 0.393 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.112 7.054 0.681 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.347 7.220 2.249 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.061 6.800 1.007 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.948 7.036 -0.486 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.656 9.335 1.004 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.754 7.891 -0.288 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -5.782 9.356 -0.115 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.369 11.183 1.377 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.691 11.219 0.826 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.478 5.591 2.116 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.651 6.246 1.598 1.00 30.76 C ATOM 1176 C LEU A 73 -14.345 7.723 1.323 1.00 32.18 C ATOM 1177 O LEU A 73 -13.628 8.405 2.025 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.900 6.157 2.516 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.317 4.646 2.826 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.807 4.475 4.270 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.388 4.209 1.831 1.00 29.11 C ATOM 0 H LEU A 73 -13.375 5.732 3.121 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.900 5.710 0.682 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.697 6.675 3.453 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.735 6.672 2.041 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.437 4.012 2.716 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.081 3.434 4.440 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.012 4.759 4.960 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.677 5.111 4.437 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.677 3.178 2.037 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.260 4.857 1.927 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.993 4.279 0.817 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.993 8.317 0.342 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.695 9.681 -0.104 1.00 35.33 C ATOM 1195 C ARG A 74 -14.843 10.793 0.896 1.00 36.22 C ATOM 1196 O ARG A 74 -14.064 11.765 1.122 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.612 10.003 -1.291 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.216 9.342 -2.629 1.00 38.62 C ATOM 1199 CD ARG A 74 -13.987 9.800 -3.469 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.721 8.808 -4.621 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.913 9.007 -5.644 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.235 10.141 -5.767 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.868 8.034 -6.566 1.00 41.93 N ATOM 0 H ARG A 74 -15.749 7.871 -0.178 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.630 9.658 -0.336 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.627 9.695 -1.039 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.632 11.084 -1.431 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.070 8.282 -2.420 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.085 9.421 -3.283 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.166 10.796 -3.873 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.107 9.869 -2.830 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.216 7.917 -4.588 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.335 10.874 -5.064 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.614 10.280 -6.564 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.440 7.197 -6.453 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.261 8.131 -7.380 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.926 10.643 1.676 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.309 11.573 2.766 1.00 36.07 C ATOM 1219 C GLY A 75 -15.603 11.398 4.099 1.00 36.16 C ATOM 1220 O GLY A 75 -15.616 12.224 4.989 1.00 36.26 O ATOM 0 H GLY A 75 -16.574 9.862 1.570 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.133 12.592 2.420 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.381 11.474 2.935 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.927 10.278 4.235 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.122 9.995 5.410 1.00 36.19 C ATOM 1226 C GLY A 76 -12.647 9.832 5.143 1.00 36.20 C ATOM 1227 O GLY A 76 -12.126 8.752 5.483 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.940 10.683 4.559 1.00 0.00 O ATOM 0 H GLY A 76 -14.918 9.536 3.536 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.259 10.802 6.130 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.495 9.084 5.878 1.00 36.19 H new TER 1232 GLY A 76