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 62 GLN : amide:sc= 0.49 K(o=1,f=-2.9!) USER MOD Set 1.2: A 65 SER OG : rot 137:sc= 0.537 USER MOD Set 2.1: A 55 THR OG1 : rot -55:sc= 1.16 USER MOD Set 2.2: A 57 SER OG : rot -87:sc= 0.169 USER MOD Single : A 1 MET CE :methyl -176:sc= 0 (180deg=-0.0129) USER MOD Single : A 1 MET N :NH3+ 168:sc= 0.991 (180deg=0.878) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.03 (180deg=0.97) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0742 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0879 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0909 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 1.31 (180deg=1.31) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 0.402 (180deg=0.256) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0137 (180deg=-0.186) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.0173 F(o=-0.63,f=-0.017) USER MOD Single : A 41 GLN : amide:sc= 0.0601 K(o=0.06,f=-1.7) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.939 K(o=0.94,f=-7.1!) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.643 USER MOD Single : A 60 ASN : amide:sc= -0.0725 X(o=-0.073,f=-0.096) USER MOD Single : A 63 LYS NZ :NH3+ -153:sc= 1.11 (180deg=-0.44) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.573 -8.063 -4.837 1.00 9.67 N ATOM 2 CA MET A 1 11.353 -8.437 -3.460 1.00 10.38 C ATOM 3 C MET A 1 9.824 -8.623 -3.131 1.00 9.62 C ATOM 4 O MET A 1 8.905 -8.484 -3.918 1.00 9.62 O ATOM 5 CB MET A 1 12.058 -7.359 -2.551 1.00 13.77 C ATOM 6 CG MET A 1 11.436 -5.975 -2.503 1.00 16.29 C ATOM 7 SD MET A 1 12.070 -4.815 -1.292 1.00 17.17 S ATOM 8 CE MET A 1 10.957 -3.386 -1.527 1.00 16.11 C ATOM 0 H1 MET A 1 12.559 -7.755 -4.960 1.00 9.67 H new ATOM 0 H2 MET A 1 11.386 -8.880 -5.453 1.00 9.67 H new ATOM 0 H3 MET A 1 10.933 -7.284 -5.092 1.00 9.67 H new ATOM 0 HA MET A 1 11.793 -9.414 -3.261 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.095 -7.748 -1.533 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.089 -7.254 -2.890 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.547 -5.524 -3.489 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.367 -6.094 -2.325 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.280 -2.564 -0.888 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.987 -3.069 -2.569 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.938 -3.671 -1.264 1.00 16.11 H new ATOM 20 N GLN A 2 9.552 -9.013 -1.851 1.00 9.27 N ATOM 21 CA GLN A 2 8.211 -9.169 -1.396 1.00 9.07 C ATOM 22 C GLN A 2 8.014 -8.191 -0.225 1.00 8.72 C ATOM 23 O GLN A 2 8.900 -7.838 0.514 1.00 8.22 O ATOM 24 CB GLN A 2 8.015 -10.604 -0.868 1.00 14.46 C ATOM 25 CG GLN A 2 7.802 -11.536 -2.043 1.00 17.01 C ATOM 26 CD GLN A 2 7.913 -13.026 -1.668 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.013 -13.705 -1.097 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.125 -13.628 -2.012 1.00 19.49 N ATOM 0 H GLN A 2 10.265 -9.215 -1.150 1.00 9.27 H new ATOM 0 HA GLN A 2 7.504 -8.978 -2.204 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.887 -10.916 -0.293 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.158 -10.644 -0.195 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.818 -11.349 -2.472 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.535 -11.308 -2.816 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.853 -13.082 -2.473 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.282 -14.614 -1.802 1.00 19.49 H new ATOM 37 N ILE A 3 6.798 -7.646 -0.122 1.00 5.87 N ATOM 38 CA ILE A 3 6.358 -6.881 1.046 1.00 5.07 C ATOM 39 C ILE A 3 5.025 -7.506 1.461 1.00 4.01 C ATOM 40 O ILE A 3 4.339 -7.944 0.567 1.00 4.61 O ATOM 41 CB ILE A 3 6.272 -5.339 0.796 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.409 -4.897 -0.376 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.752 -4.876 0.654 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.062 -3.406 -0.310 1.00 10.83 C ATOM 0 H ILE A 3 6.089 -7.724 -0.851 1.00 5.87 H new ATOM 0 HA ILE A 3 7.091 -6.945 1.850 1.00 5.07 H new ATOM 0 HB ILE A 3 5.752 -4.867 1.629 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.932 -5.105 -1.309 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.489 -5.482 -0.389 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.781 -3.801 0.476 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.295 -5.107 1.571 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.217 -5.396 -0.184 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.445 -3.138 -1.168 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.514 -3.200 0.610 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.980 -2.818 -0.325 1.00 10.83 H new ATOM 56 N PHE A 4 4.660 -7.499 2.737 1.00 4.55 N ATOM 57 CA PHE A 4 3.431 -8.113 3.199 1.00 4.68 C ATOM 58 C PHE A 4 2.483 -6.978 3.625 1.00 5.30 C ATOM 59 O PHE A 4 2.845 -6.041 4.352 1.00 5.58 O ATOM 60 CB PHE A 4 3.713 -8.915 4.517 1.00 4.83 C ATOM 61 CG PHE A 4 4.756 -9.989 4.284 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.729 -10.791 3.133 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.789 -10.175 5.232 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.765 -11.715 2.855 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.782 -11.126 5.006 1.00 10.61 C ATOM 66 CZ PHE A 4 6.781 -11.895 3.798 1.00 8.90 C ATOM 0 H PHE A 4 5.211 -7.066 3.478 1.00 4.55 H new ATOM 0 HA PHE A 4 3.026 -8.752 2.414 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.055 -8.233 5.296 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.790 -9.371 4.875 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.901 -10.702 2.445 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.808 -9.579 6.132 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.770 -12.272 1.930 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.555 -11.284 5.744 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.566 -12.614 3.615 1.00 8.90 H new ATOM 76 N VAL A 5 1.201 -7.102 3.253 1.00 4.44 N ATOM 77 CA VAL A 5 0.201 -6.033 3.480 1.00 3.87 C ATOM 78 C VAL A 5 -0.980 -6.530 4.339 1.00 4.93 C ATOM 79 O VAL A 5 -1.754 -7.367 3.919 1.00 6.84 O ATOM 80 CB VAL A 5 -0.288 -5.439 2.192 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.067 -4.103 2.417 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.877 -5.035 1.276 1.00 9.13 C ATOM 0 H VAL A 5 0.826 -7.931 2.792 1.00 4.44 H new ATOM 0 HA VAL A 5 0.708 -5.243 4.034 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.917 -6.215 1.756 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.401 -3.711 1.457 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.932 -4.289 3.054 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.412 -3.376 2.898 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.483 -4.609 0.353 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.498 -4.295 1.782 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.478 -5.914 1.042 1.00 9.13 H new ATOM 92 N LYS A 6 -1.076 -6.064 5.611 1.00 6.04 N ATOM 93 CA LYS A 6 -2.172 -6.544 6.481 1.00 6.12 C ATOM 94 C LYS A 6 -3.387 -5.750 6.194 1.00 6.57 C ATOM 95 O LYS A 6 -3.339 -4.546 5.984 1.00 5.76 O ATOM 96 CB LYS A 6 -1.824 -6.451 8.043 1.00 7.45 C ATOM 97 CG LYS A 6 -0.686 -7.447 8.408 1.00 11.12 C ATOM 98 CD LYS A 6 -0.088 -7.186 9.846 1.00 14.54 C ATOM 99 CE LYS A 6 -1.200 -7.292 10.888 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.724 -7.345 12.287 1.00 20.55 N ATOM 0 H LYS A 6 -0.441 -5.390 6.038 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.329 -7.600 6.260 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.520 -5.435 8.294 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.713 -6.673 8.633 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.070 -8.466 8.358 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.110 -7.370 7.668 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.697 -7.911 10.062 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.370 -6.198 9.887 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.868 -6.438 10.777 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.789 -8.186 10.683 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.539 -7.416 12.929 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.110 -8.175 12.414 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.187 -6.481 12.504 1.00 20.55 H new ATOM 114 N THR A 7 -4.614 -6.389 6.355 1.00 7.41 N ATOM 115 CA THR A 7 -5.820 -5.645 6.139 1.00 7.48 C ATOM 116 C THR A 7 -6.775 -6.128 7.132 1.00 8.75 C ATOM 117 O THR A 7 -6.765 -7.291 7.562 1.00 8.58 O ATOM 118 CB THR A 7 -6.402 -5.861 4.733 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.604 -5.139 4.546 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.721 -7.254 4.461 1.00 9.17 C ATOM 0 H THR A 7 -4.739 -7.366 6.620 1.00 7.41 H new ATOM 0 HA THR A 7 -5.614 -4.578 6.229 1.00 7.48 H new ATOM 0 HB THR A 7 -5.620 -5.514 4.058 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.944 -5.299 3.641 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.128 -7.344 3.454 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.817 -7.857 4.542 1.00 9.17 H new ATOM 0 HG23 THR A 7 -7.458 -7.606 5.183 1.00 9.17 H new ATOM 128 N LEU A 8 -7.726 -5.293 7.577 1.00 9.84 N ATOM 129 CA LEU A 8 -8.497 -5.590 8.827 1.00 14.15 C ATOM 130 C LEU A 8 -9.684 -6.410 8.674 1.00 17.37 C ATOM 131 O LEU A 8 -10.717 -6.182 9.283 1.00 17.01 O ATOM 132 CB LEU A 8 -8.881 -4.248 9.586 1.00 16.63 C ATOM 133 CG LEU A 8 -7.598 -3.370 9.800 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.978 -1.899 9.903 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.731 -3.809 10.995 1.00 18.59 C ATOM 0 H LEU A 8 -7.987 -4.423 7.114 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.806 -6.196 9.413 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.620 -3.692 9.009 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.337 -4.482 10.548 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.971 -3.521 8.921 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.079 -1.301 10.051 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.475 -1.586 8.984 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.653 -1.756 10.747 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.864 -3.153 11.076 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.318 -3.749 11.912 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.397 -4.835 10.844 1.00 18.59 H new ATOM 147 N THR A 9 -9.642 -7.401 7.765 1.00 18.33 N ATOM 148 CA THR A 9 -10.376 -8.602 7.758 1.00 19.24 C ATOM 149 C THR A 9 -9.817 -9.841 8.420 1.00 19.48 C ATOM 150 O THR A 9 -10.442 -10.906 8.366 1.00 23.14 O ATOM 151 CB THR A 9 -10.759 -8.840 6.315 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.580 -9.180 5.540 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.309 -7.548 5.679 1.00 19.70 C ATOM 0 H THR A 9 -9.024 -7.339 6.956 1.00 18.33 H new ATOM 0 HA THR A 9 -11.217 -8.439 8.432 1.00 19.24 H new ATOM 0 HB THR A 9 -11.502 -9.638 6.307 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.835 -9.335 4.607 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.579 -7.740 4.641 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.191 -7.219 6.228 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.546 -6.770 5.718 1.00 19.70 H new ATOM 161 N GLY A 10 -8.688 -9.708 9.096 1.00 19.43 N ATOM 162 CA GLY A 10 -7.948 -10.835 9.656 1.00 18.74 C ATOM 163 C GLY A 10 -6.973 -11.469 8.665 1.00 17.62 C ATOM 164 O GLY A 10 -6.707 -12.679 8.651 1.00 19.74 O ATOM 0 H GLY A 10 -8.251 -8.804 9.276 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.396 -10.498 10.534 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.655 -11.592 9.995 1.00 18.74 H new ATOM 168 N LYS A 11 -6.432 -10.683 7.698 1.00 13.56 N ATOM 169 CA LYS A 11 -5.736 -11.237 6.515 1.00 11.91 C ATOM 170 C LYS A 11 -4.487 -10.413 6.191 1.00 10.18 C ATOM 171 O LYS A 11 -4.367 -9.212 6.423 1.00 9.10 O ATOM 172 CB LYS A 11 -6.800 -11.162 5.338 1.00 13.43 C ATOM 173 CG LYS A 11 -6.392 -11.885 4.030 1.00 16.69 C ATOM 174 CD LYS A 11 -7.529 -11.769 2.997 1.00 17.92 C ATOM 175 CE LYS A 11 -7.642 -10.345 2.387 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.524 -10.309 1.230 1.00 21.93 N ATOM 0 H LYS A 11 -6.466 -9.664 7.718 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.391 -12.258 6.678 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.739 -11.588 5.691 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.992 -10.114 5.110 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.478 -11.446 3.630 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.179 -12.934 4.234 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.362 -12.490 2.197 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.474 -12.032 3.472 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.013 -9.655 3.145 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.651 -9.997 2.097 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.717 -9.320 0.971 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.068 -10.794 0.431 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.418 -10.787 1.460 1.00 21.93 H new ATOM 190 N THR A 12 -3.542 -11.121 5.583 1.00 9.63 N ATOM 191 CA THR A 12 -2.337 -10.516 5.015 1.00 9.85 C ATOM 192 C THR A 12 -2.089 -11.052 3.600 1.00 11.66 C ATOM 193 O THR A 12 -2.141 -12.245 3.382 1.00 12.33 O ATOM 194 CB THR A 12 -1.044 -10.880 5.803 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.171 -10.669 7.230 1.00 10.91 O ATOM 196 CG2 THR A 12 0.017 -9.901 5.383 1.00 9.63 C ATOM 0 H THR A 12 -3.587 -12.134 5.468 1.00 9.63 H new ATOM 0 HA THR A 12 -2.519 -9.442 5.046 1.00 9.85 H new ATOM 0 HB THR A 12 -0.828 -11.929 5.599 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.332 -10.915 7.673 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.944 -10.120 5.913 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.184 -9.984 4.309 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.307 -8.888 5.622 1.00 9.63 H new ATOM 204 N ILE A 13 -1.855 -10.142 2.611 1.00 10.42 N ATOM 205 CA ILE A 13 -1.609 -10.340 1.171 1.00 11.84 C ATOM 206 C ILE A 13 -0.145 -10.035 0.914 1.00 10.55 C ATOM 207 O ILE A 13 0.509 -9.336 1.695 1.00 11.92 O ATOM 208 CB ILE A 13 -2.598 -9.540 0.296 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.415 -8.037 0.479 1.00 14.87 C ATOM 210 CG2 ILE A 13 -4.041 -9.902 0.683 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.135 -7.172 -0.515 1.00 16.46 C ATOM 0 H ILE A 13 -1.834 -9.148 2.839 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.799 -11.373 0.880 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.400 -9.797 -0.745 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.751 -7.767 1.480 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.350 -7.809 0.428 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.737 -9.336 0.064 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.203 -10.969 0.528 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.208 -9.659 1.732 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.938 -6.123 -0.295 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.784 -7.404 -1.521 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.207 -7.361 -0.452 1.00 16.46 H new ATOM 223 N THR A 14 0.458 -10.628 -0.100 1.00 9.39 N ATOM 224 CA THR A 14 1.883 -10.418 -0.234 1.00 9.63 C ATOM 225 C THR A 14 2.057 -9.872 -1.573 1.00 11.20 C ATOM 226 O THR A 14 1.567 -10.391 -2.553 1.00 11.63 O ATOM 227 CB THR A 14 2.643 -11.720 -0.122 1.00 10.38 C ATOM 228 OG1 THR A 14 2.476 -12.305 1.184 1.00 16.30 O ATOM 229 CG2 THR A 14 4.139 -11.588 -0.444 1.00 11.66 C ATOM 0 H THR A 14 0.016 -11.222 -0.801 1.00 9.39 H new ATOM 0 HA THR A 14 2.261 -9.761 0.549 1.00 9.63 H new ATOM 0 HB THR A 14 2.212 -12.377 -0.878 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.976 -13.147 1.232 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.620 -12.561 -0.343 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.261 -11.227 -1.465 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.599 -10.882 0.248 1.00 11.66 H new ATOM 237 N LEU A 15 2.807 -8.812 -1.692 1.00 8.29 N ATOM 238 CA LEU A 15 2.848 -8.134 -2.919 1.00 9.03 C ATOM 239 C LEU A 15 4.288 -8.227 -3.408 1.00 8.59 C ATOM 240 O LEU A 15 5.244 -8.104 -2.603 1.00 7.79 O ATOM 241 CB LEU A 15 2.454 -6.648 -2.814 1.00 11.08 C ATOM 242 CG LEU A 15 0.972 -6.403 -2.437 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.776 -4.909 -2.367 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.008 -7.116 -3.419 1.00 15.27 C ATOM 0 H LEU A 15 3.386 -8.416 -0.952 1.00 8.29 H new ATOM 0 HA LEU A 15 2.128 -8.592 -3.597 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.089 -6.168 -2.070 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.658 -6.162 -3.768 1.00 11.08 H new ATOM 0 HG LEU A 15 0.739 -6.843 -1.467 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.259 -4.690 -2.103 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.440 -4.490 -1.611 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.005 -4.466 -3.336 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -1.036 -6.917 -3.116 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.152 -6.740 -4.430 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.174 -8.190 -3.399 1.00 15.27 H new ATOM 256 N GLU A 16 4.487 -8.442 -4.693 1.00 11.04 N ATOM 257 CA GLU A 16 5.747 -8.612 -5.335 1.00 11.50 C ATOM 258 C GLU A 16 6.112 -7.316 -5.989 1.00 10.13 C ATOM 259 O GLU A 16 5.374 -6.875 -6.860 1.00 9.83 O ATOM 260 CB GLU A 16 5.893 -9.691 -6.486 1.00 17.22 C ATOM 261 CG GLU A 16 7.322 -10.057 -6.917 1.00 23.33 C ATOM 262 CD GLU A 16 7.352 -11.249 -7.938 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.012 -12.375 -7.541 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.696 -10.988 -9.108 1.00 28.90 O ATOM 0 H GLU A 16 3.709 -8.504 -5.350 1.00 11.04 H new ATOM 0 HA GLU A 16 6.377 -8.961 -4.517 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.392 -10.603 -6.162 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.357 -9.327 -7.362 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.798 -9.185 -7.366 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.908 -10.321 -6.037 1.00 23.33 H new ATOM 271 N VAL A 17 7.140 -6.634 -5.396 1.00 8.99 N ATOM 272 CA VAL A 17 7.489 -5.248 -5.637 1.00 8.85 C ATOM 273 C VAL A 17 8.956 -5.123 -5.834 1.00 8.04 C ATOM 274 O VAL A 17 9.719 -5.916 -5.381 1.00 8.99 O ATOM 275 CB VAL A 17 7.097 -4.333 -4.478 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.554 -4.369 -4.199 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.845 -4.803 -3.168 1.00 10.54 C ATOM 0 H VAL A 17 7.756 -7.077 -4.714 1.00 8.99 H new ATOM 0 HA VAL A 17 6.939 -4.941 -6.526 1.00 8.85 H new ATOM 0 HB VAL A 17 7.378 -3.316 -4.753 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.319 -3.704 -3.368 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.016 -4.042 -5.088 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.253 -5.386 -3.947 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.568 -4.153 -2.338 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.561 -5.829 -2.935 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.922 -4.751 -3.326 1.00 10.54 H new ATOM 287 N GLU A 18 9.367 -4.011 -6.572 1.00 7.29 N ATOM 288 CA GLU A 18 10.708 -3.562 -6.622 1.00 7.08 C ATOM 289 C GLU A 18 10.789 -2.382 -5.651 1.00 6.45 C ATOM 290 O GLU A 18 9.709 -1.859 -5.264 1.00 5.28 O ATOM 291 CB GLU A 18 10.977 -2.972 -8.058 1.00 10.28 C ATOM 292 CG GLU A 18 10.722 -4.056 -9.156 1.00 12.65 C ATOM 293 CD GLU A 18 11.226 -3.662 -10.510 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.641 -2.706 -11.157 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.198 -4.276 -11.018 1.00 14.33 O ATOM 0 H GLU A 18 8.726 -3.444 -7.128 1.00 7.29 H new ATOM 0 HA GLU A 18 11.409 -4.364 -6.388 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.329 -2.112 -8.231 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.005 -2.615 -8.124 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.202 -4.987 -8.855 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.652 -4.254 -9.218 1.00 12.65 H new ATOM 302 N PRO A 19 11.967 -1.885 -5.146 1.00 7.24 N ATOM 303 CA PRO A 19 11.974 -0.752 -4.149 1.00 7.07 C ATOM 304 C PRO A 19 11.693 0.617 -4.773 1.00 6.65 C ATOM 305 O PRO A 19 11.505 1.582 -3.998 1.00 6.37 O ATOM 306 CB PRO A 19 13.428 -0.761 -3.692 1.00 7.61 C ATOM 307 CG PRO A 19 14.212 -1.314 -4.835 1.00 8.16 C ATOM 308 CD PRO A 19 13.302 -2.379 -5.463 1.00 7.49 C ATOM 0 HA PRO A 19 11.211 -0.889 -3.383 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.764 0.244 -3.438 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.553 -1.374 -2.799 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.463 -0.535 -5.555 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.152 -1.749 -4.495 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.458 -2.462 -6.538 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.480 -3.366 -5.037 1.00 7.49 H new ATOM 316 N SER A 20 11.606 0.647 -6.126 1.00 6.80 N ATOM 317 CA SER A 20 11.360 1.886 -6.809 1.00 6.28 C ATOM 318 C SER A 20 10.000 1.880 -7.369 1.00 8.45 C ATOM 319 O SER A 20 9.588 2.704 -8.152 1.00 7.26 O ATOM 320 CB SER A 20 12.275 1.910 -8.040 1.00 8.57 C ATOM 321 OG SER A 20 12.343 0.592 -8.620 1.00 11.13 O ATOM 0 H SER A 20 11.704 -0.168 -6.732 1.00 6.80 H new ATOM 0 HA SER A 20 11.513 2.716 -6.119 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.896 2.622 -8.773 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.273 2.245 -7.757 1.00 8.57 H new ATOM 0 HG SER A 20 12.927 0.611 -9.407 1.00 11.13 H new ATOM 327 N ASP A 21 9.139 0.883 -7.024 1.00 7.50 N ATOM 328 CA ASP A 21 7.745 0.934 -7.302 1.00 7.70 C ATOM 329 C ASP A 21 7.073 2.070 -6.436 1.00 7.08 C ATOM 330 O ASP A 21 7.434 2.328 -5.274 1.00 8.11 O ATOM 331 CB ASP A 21 7.053 -0.395 -7.032 1.00 11.00 C ATOM 332 CG ASP A 21 7.449 -1.481 -7.988 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.083 -1.170 -9.049 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.112 -2.651 -7.718 1.00 18.03 O ATOM 0 H ASP A 21 9.432 0.032 -6.544 1.00 7.50 H new ATOM 0 HA ASP A 21 7.630 1.152 -8.364 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.282 -0.715 -6.016 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.974 -0.251 -7.085 1.00 11.00 H new ATOM 339 N THR A 22 6.145 2.828 -7.060 1.00 5.37 N ATOM 340 CA THR A 22 5.384 3.859 -6.343 1.00 6.01 C ATOM 341 C THR A 22 4.186 3.356 -5.582 1.00 8.01 C ATOM 342 O THR A 22 3.693 2.257 -5.720 1.00 8.11 O ATOM 343 CB THR A 22 4.918 5.003 -7.238 1.00 8.92 C ATOM 344 OG1 THR A 22 3.893 4.555 -8.159 1.00 10.22 O ATOM 345 CG2 THR A 22 6.075 5.614 -8.056 1.00 9.65 C ATOM 0 H THR A 22 5.911 2.742 -8.049 1.00 5.37 H new ATOM 0 HA THR A 22 6.119 4.220 -5.624 1.00 6.01 H new ATOM 0 HB THR A 22 4.517 5.767 -6.571 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.608 5.305 -8.722 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.693 6.424 -8.677 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.834 6.004 -7.378 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.516 4.846 -8.692 1.00 9.65 H new ATOM 353 N ILE A 23 3.711 4.111 -4.571 1.00 8.32 N ATOM 354 CA ILE A 23 2.612 3.787 -3.720 1.00 9.92 C ATOM 355 C ILE A 23 1.367 3.649 -4.581 1.00 10.01 C ATOM 356 O ILE A 23 0.591 2.716 -4.440 1.00 8.71 O ATOM 357 CB ILE A 23 2.596 4.757 -2.509 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.763 4.447 -1.545 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.274 4.762 -1.741 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.598 3.180 -0.684 1.00 12.30 C ATOM 0 H ILE A 23 4.128 5.011 -4.336 1.00 8.32 H new ATOM 0 HA ILE A 23 2.688 2.815 -3.232 1.00 9.92 H new ATOM 0 HB ILE A 23 2.716 5.756 -2.929 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.678 4.350 -2.130 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.898 5.301 -0.881 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.339 5.464 -0.909 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.467 5.064 -2.408 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.072 3.762 -1.357 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.473 3.058 -0.045 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.706 3.275 -0.064 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.498 2.310 -1.333 1.00 12.30 H new ATOM 372 N GLU A 24 1.149 4.559 -5.534 1.00 9.54 N ATOM 373 CA GLU A 24 0.155 4.495 -6.629 1.00 11.81 C ATOM 374 C GLU A 24 0.210 3.094 -7.417 1.00 11.14 C ATOM 375 O GLU A 24 -0.848 2.485 -7.527 1.00 10.62 O ATOM 376 CB GLU A 24 0.268 5.746 -7.541 1.00 19.24 C ATOM 377 CG GLU A 24 -0.470 5.656 -8.923 1.00 27.76 C ATOM 378 CD GLU A 24 -0.462 6.970 -9.586 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.618 7.363 -10.131 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.492 7.722 -9.578 1.00 34.80 O ATOM 0 H GLU A 24 1.694 5.420 -5.571 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.845 4.523 -6.195 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.124 6.605 -6.997 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.324 5.942 -7.727 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.018 4.917 -9.558 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.497 5.321 -8.775 1.00 27.76 H new ATOM 387 N ASN A 25 1.428 2.614 -7.741 1.00 9.43 N ATOM 388 CA ASN A 25 1.660 1.339 -8.361 1.00 10.96 C ATOM 389 C ASN A 25 1.437 0.156 -7.389 1.00 9.68 C ATOM 390 O ASN A 25 0.858 -0.842 -7.779 1.00 9.33 O ATOM 391 CB ASN A 25 3.040 1.325 -8.969 1.00 16.78 C ATOM 392 CG ASN A 25 3.156 0.420 -10.213 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.952 -0.796 -10.047 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.408 1.009 -11.376 1.00 24.70 N ATOM 0 H ASN A 25 2.287 3.135 -7.564 1.00 9.43 H new ATOM 0 HA ASN A 25 0.924 1.202 -9.154 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.318 2.343 -9.243 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.756 0.990 -8.218 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.447 0.454 -12.231 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.563 2.016 -11.414 1.00 24.70 H new ATOM 401 N VAL A 26 1.697 0.287 -6.067 1.00 6.52 N ATOM 402 CA VAL A 26 1.263 -0.679 -5.060 1.00 5.53 C ATOM 403 C VAL A 26 -0.213 -0.803 -5.053 1.00 4.42 C ATOM 404 O VAL A 26 -0.725 -1.926 -5.013 1.00 3.40 O ATOM 405 CB VAL A 26 1.871 -0.409 -3.577 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.241 -1.281 -2.486 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.412 -0.571 -3.652 1.00 8.12 C ATOM 0 H VAL A 26 2.217 1.074 -5.679 1.00 6.52 H new ATOM 0 HA VAL A 26 1.684 -1.640 -5.355 1.00 5.53 H new ATOM 0 HB VAL A 26 1.619 0.608 -3.276 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.696 -1.046 -1.524 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.170 -1.086 -2.438 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.408 -2.333 -2.719 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.845 -0.394 -2.667 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.656 -1.581 -3.980 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.819 0.149 -4.362 1.00 8.12 H new ATOM 417 N LYS A 27 -0.934 0.361 -5.118 1.00 2.64 N ATOM 418 CA LYS A 27 -2.408 0.376 -5.167 1.00 4.14 C ATOM 419 C LYS A 27 -2.942 -0.348 -6.390 1.00 5.58 C ATOM 420 O LYS A 27 -3.973 -1.034 -6.397 1.00 4.11 O ATOM 421 CB LYS A 27 -3.080 1.731 -4.845 1.00 3.97 C ATOM 422 CG LYS A 27 -2.502 2.184 -3.516 1.00 7.45 C ATOM 423 CD LYS A 27 -3.029 3.481 -2.926 1.00 9.02 C ATOM 424 CE LYS A 27 -2.560 4.669 -3.733 1.00 12.90 C ATOM 425 NZ LYS A 27 -2.998 5.956 -3.175 1.00 15.47 N ATOM 0 H LYS A 27 -0.508 1.288 -5.137 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.732 -0.215 -4.310 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.877 2.462 -5.627 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.163 1.624 -4.782 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.671 1.391 -2.788 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.423 2.283 -3.635 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.119 3.459 -2.903 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.691 3.580 -1.895 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.471 4.656 -3.788 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.932 4.577 -4.753 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.645 6.731 -3.772 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.037 5.986 -3.146 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.622 6.063 -2.211 1.00 15.47 H new ATOM 439 N ALA A 28 -2.269 -0.217 -7.500 1.00 6.61 N ATOM 440 CA ALA A 28 -2.725 -0.858 -8.757 1.00 7.74 C ATOM 441 C ALA A 28 -2.474 -2.407 -8.641 1.00 9.17 C ATOM 442 O ALA A 28 -3.195 -3.190 -9.264 1.00 11.45 O ATOM 443 CB ALA A 28 -1.905 -0.324 -9.964 1.00 7.68 C ATOM 0 H ALA A 28 -1.405 0.319 -7.586 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.781 -0.637 -8.911 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.251 -0.804 -10.880 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.039 0.755 -10.046 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.849 -0.548 -9.814 1.00 7.68 H new ATOM 449 N LYS A 29 -1.392 -2.815 -7.957 1.00 8.96 N ATOM 450 CA LYS A 29 -1.243 -4.165 -7.483 1.00 7.90 C ATOM 451 C LYS A 29 -2.244 -4.770 -6.556 1.00 6.92 C ATOM 452 O LYS A 29 -2.789 -5.837 -6.808 1.00 6.87 O ATOM 453 CB LYS A 29 0.155 -4.429 -6.897 1.00 10.28 C ATOM 454 CG LYS A 29 1.414 -4.164 -7.847 1.00 14.94 C ATOM 455 CD LYS A 29 2.626 -4.475 -7.062 1.00 19.69 C ATOM 456 CE LYS A 29 4.015 -4.003 -7.775 1.00 22.63 C ATOM 457 NZ LYS A 29 4.249 -4.980 -8.860 1.00 24.98 N ATOM 0 H LYS A 29 -0.608 -2.205 -7.727 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.432 -4.673 -8.429 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.269 -3.811 -6.007 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.192 -5.468 -6.570 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.362 -4.789 -8.738 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.430 -3.128 -8.185 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.548 -3.995 -6.087 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.667 -5.550 -6.886 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.930 -2.990 -8.169 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.841 -4.000 -7.064 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.942 -4.593 -9.532 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.615 -5.866 -8.456 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.355 -5.169 -9.356 1.00 24.98 H new ATOM 471 N ILE A 30 -2.612 -4.078 -5.477 1.00 4.57 N ATOM 472 CA ILE A 30 -3.789 -4.417 -4.629 1.00 5.58 C ATOM 473 C ILE A 30 -5.138 -4.485 -5.363 1.00 7.26 C ATOM 474 O ILE A 30 -5.907 -5.385 -5.065 1.00 9.46 O ATOM 475 CB ILE A 30 -3.968 -3.469 -3.451 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.706 -3.500 -2.727 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.150 -3.950 -2.482 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.808 -2.791 -1.387 1.00 2.00 C ATOM 0 H ILE A 30 -2.105 -3.255 -5.151 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.534 -5.421 -4.289 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.230 -2.470 -3.799 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.403 -4.535 -2.569 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.929 -3.029 -3.330 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.249 -3.249 -1.653 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.086 -3.986 -3.040 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.921 -4.942 -2.093 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.846 -2.836 -0.877 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.085 -1.749 -1.547 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.566 -3.278 -0.774 1.00 2.00 H new ATOM 490 N GLN A 31 -5.415 -3.600 -6.338 1.00 7.06 N ATOM 491 CA GLN A 31 -6.595 -3.628 -7.258 1.00 8.67 C ATOM 492 C GLN A 31 -6.608 -4.920 -8.099 1.00 10.90 C ATOM 493 O GLN A 31 -7.671 -5.556 -8.303 1.00 9.63 O ATOM 494 CB GLN A 31 -6.518 -2.492 -8.293 1.00 9.12 C ATOM 495 CG GLN A 31 -7.900 -2.106 -8.941 1.00 10.76 C ATOM 496 CD GLN A 31 -7.811 -0.926 -9.902 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.752 -0.297 -10.128 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.921 -0.543 -10.490 1.00 14.76 N ATOM 0 H GLN A 31 -4.803 -2.806 -6.524 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.474 -3.542 -6.619 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.096 -1.609 -7.814 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.829 -2.785 -9.085 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.296 -2.970 -9.474 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.610 -1.867 -8.149 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.791 -1.046 -10.315 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.913 0.258 -11.122 1.00 14.76 H new ATOM 507 N ASP A 32 -5.456 -5.315 -8.603 1.00 10.93 N ATOM 508 CA ASP A 32 -5.268 -6.532 -9.391 1.00 14.01 C ATOM 509 C ASP A 32 -5.526 -7.806 -8.519 1.00 14.04 C ATOM 510 O ASP A 32 -6.072 -8.777 -8.966 1.00 13.39 O ATOM 511 CB ASP A 32 -3.951 -6.455 -10.180 1.00 18.01 C ATOM 512 CG ASP A 32 -3.771 -7.801 -10.860 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.713 -8.115 -11.696 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.741 -8.509 -10.589 1.00 25.17 O ATOM 0 H ASP A 32 -4.593 -4.786 -8.475 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.023 -6.624 -10.172 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.987 -5.651 -10.916 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.114 -6.242 -9.516 1.00 18.01 H new ATOM 519 N LYS A 33 -5.140 -7.855 -7.245 1.00 14.22 N ATOM 520 CA LYS A 33 -5.217 -9.023 -6.367 1.00 14.00 C ATOM 521 C LYS A 33 -6.483 -9.105 -5.484 1.00 12.37 C ATOM 522 O LYS A 33 -7.096 -10.189 -5.274 1.00 12.17 O ATOM 523 CB LYS A 33 -3.989 -9.053 -5.475 1.00 18.62 C ATOM 524 CG LYS A 33 -3.923 -10.328 -4.596 1.00 24.00 C ATOM 525 CD LYS A 33 -2.569 -10.503 -3.817 1.00 27.61 C ATOM 526 CE LYS A 33 -1.407 -11.022 -4.567 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.675 -12.363 -5.130 1.00 30.06 N ATOM 0 H LYS A 33 -4.745 -7.041 -6.773 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.268 -9.886 -7.031 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.093 -8.996 -6.094 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.989 -8.173 -4.832 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.742 -10.303 -3.877 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.081 -11.201 -5.229 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.294 -9.534 -3.401 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.750 -11.171 -2.975 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.156 -10.332 -5.373 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.540 -11.070 -3.908 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.783 -12.788 -5.455 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.100 -12.968 -4.399 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.331 -12.278 -5.933 1.00 30.06 H new ATOM 541 N GLU A 34 -7.046 -7.971 -5.006 1.00 10.11 N ATOM 542 CA GLU A 34 -8.168 -7.958 -4.154 1.00 10.07 C ATOM 543 C GLU A 34 -9.390 -7.420 -4.814 1.00 9.32 C ATOM 544 O GLU A 34 -10.505 -7.585 -4.315 1.00 11.61 O ATOM 545 CB GLU A 34 -7.930 -7.043 -2.911 1.00 14.77 C ATOM 546 CG GLU A 34 -6.832 -7.387 -1.926 1.00 18.75 C ATOM 547 CD GLU A 34 -7.328 -8.415 -0.984 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.929 -7.992 0.060 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.048 -9.614 -1.178 1.00 21.95 O ATOM 0 H GLU A 34 -6.695 -7.040 -5.231 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.311 -9.002 -3.874 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.733 -6.037 -3.280 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.866 -7.000 -2.354 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.954 -7.756 -2.456 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.524 -6.495 -1.380 1.00 18.75 H new ATOM 556 N GLY A 35 -9.198 -6.697 -5.932 1.00 7.22 N ATOM 557 CA GLY A 35 -10.353 -6.092 -6.516 1.00 6.29 C ATOM 558 C GLY A 35 -10.867 -4.785 -5.864 1.00 6.93 C ATOM 559 O GLY A 35 -12.076 -4.573 -5.812 1.00 7.41 O ATOM 0 H GLY A 35 -8.308 -6.538 -6.405 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.134 -5.885 -7.563 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.163 -6.821 -6.498 1.00 6.29 H new ATOM 563 N ILE A 36 -9.914 -3.911 -5.397 1.00 5.86 N ATOM 564 CA ILE A 36 -10.293 -2.711 -4.673 1.00 6.07 C ATOM 565 C ILE A 36 -9.746 -1.509 -5.499 1.00 6.36 C ATOM 566 O ILE A 36 -8.527 -1.379 -5.776 1.00 6.18 O ATOM 567 CB ILE A 36 -9.669 -2.727 -3.295 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.879 -4.144 -2.668 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.408 -1.642 -2.498 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.183 -4.229 -1.309 1.00 9.49 C ATOM 0 H ILE A 36 -8.909 -4.036 -5.520 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.374 -2.642 -4.548 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.597 -2.530 -3.304 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.944 -4.344 -2.552 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.482 -4.908 -3.336 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.006 -1.597 -1.486 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.272 -0.677 -2.985 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.471 -1.881 -2.457 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.337 -5.220 -0.883 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.115 -4.050 -1.435 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.600 -3.477 -0.639 1.00 9.49 H new ATOM 582 N PRO A 37 -10.530 -0.569 -5.994 1.00 8.65 N ATOM 583 CA PRO A 37 -10.106 0.709 -6.454 1.00 9.18 C ATOM 584 C PRO A 37 -9.050 1.400 -5.555 1.00 9.85 C ATOM 585 O PRO A 37 -9.364 1.545 -4.346 1.00 8.51 O ATOM 586 CB PRO A 37 -11.404 1.546 -6.566 1.00 11.42 C ATOM 587 CG PRO A 37 -12.532 0.517 -6.676 1.00 9.27 C ATOM 588 CD PRO A 37 -11.978 -0.727 -5.925 1.00 8.33 C ATOM 0 HA PRO A 37 -9.585 0.608 -7.406 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.537 2.186 -5.694 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.379 2.198 -7.439 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.452 0.882 -6.220 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.762 0.286 -7.716 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.327 -0.757 -4.893 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.301 -1.654 -6.398 1.00 8.33 H new ATOM 596 N PRO A 38 -7.881 1.855 -5.985 1.00 8.71 N ATOM 597 CA PRO A 38 -6.937 2.757 -5.308 1.00 9.08 C ATOM 598 C PRO A 38 -7.491 3.801 -4.462 1.00 9.28 C ATOM 599 O PRO A 38 -6.994 4.011 -3.374 1.00 6.50 O ATOM 600 CB PRO A 38 -6.119 3.224 -6.472 1.00 10.31 C ATOM 601 CG PRO A 38 -6.040 2.044 -7.446 1.00 10.81 C ATOM 602 CD PRO A 38 -7.426 1.391 -7.296 1.00 12.00 C ATOM 0 HA PRO A 38 -6.367 2.259 -4.524 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.579 4.090 -6.948 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.123 3.529 -6.150 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.856 2.374 -8.468 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.237 1.355 -7.184 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.105 1.703 -8.090 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.364 0.304 -7.338 1.00 12.00 H new ATOM 610 N ASP A 39 -8.595 4.451 -4.846 1.00 11.20 N ATOM 611 CA ASP A 39 -9.296 5.541 -4.191 1.00 14.96 C ATOM 612 C ASP A 39 -10.124 5.041 -2.984 1.00 13.99 C ATOM 613 O ASP A 39 -10.494 5.810 -2.081 1.00 13.75 O ATOM 614 CB ASP A 39 -10.160 6.343 -5.140 1.00 24.16 C ATOM 615 CG ASP A 39 -9.257 7.020 -6.176 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.330 7.773 -5.877 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.541 6.780 -7.410 1.00 34.22 O ATOM 0 H ASP A 39 -9.062 4.193 -5.716 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.523 6.215 -3.822 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.881 5.693 -5.635 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.731 7.091 -4.590 1.00 24.16 H new ATOM 622 N GLN A 40 -10.298 3.697 -2.956 1.00 11.60 N ATOM 623 CA GLN A 40 -11.019 3.022 -1.836 1.00 10.76 C ATOM 624 C GLN A 40 -10.080 2.384 -0.914 1.00 8.01 C ATOM 625 O GLN A 40 -10.408 1.586 -0.054 1.00 8.96 O ATOM 626 CB GLN A 40 -12.081 1.964 -2.323 1.00 11.14 C ATOM 627 CG GLN A 40 -13.131 2.621 -3.209 1.00 14.85 C ATOM 628 CD GLN A 40 -14.232 3.384 -2.476 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.815 2.647 -1.490 1.00 20.52 O flip ATOM 630 NE2 GLN A 40 -14.572 4.569 -2.702 1.00 18.16 N flip ATOM 0 H GLN A 40 -9.958 3.064 -3.680 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.563 3.813 -1.319 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.581 1.167 -2.873 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.563 1.502 -1.461 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.628 3.309 -3.888 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.596 1.850 -3.823 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.118 5.097 -3.447 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.303 5.006 -2.141 1.00 18.16 H new ATOM 639 N GLN A 41 -8.770 2.787 -0.951 1.00 6.52 N ATOM 640 CA GLN A 41 -7.696 2.221 -0.149 1.00 3.87 C ATOM 641 C GLN A 41 -6.970 3.453 0.416 1.00 4.79 C ATOM 642 O GLN A 41 -7.168 4.573 -0.034 1.00 6.34 O ATOM 643 CB GLN A 41 -6.642 1.524 -1.040 1.00 4.20 C ATOM 644 CG GLN A 41 -7.146 0.240 -1.778 1.00 3.20 C ATOM 645 CD GLN A 41 -6.081 -0.281 -2.698 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.909 -0.395 -2.301 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.389 -0.642 -3.947 1.00 7.13 N ATOM 0 H GLN A 41 -8.450 3.536 -1.565 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.094 1.513 0.578 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.288 2.237 -1.784 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.785 1.257 -0.422 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.414 -0.525 -1.050 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.048 0.469 -2.346 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.348 -0.552 -4.282 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.665 -1.007 -4.565 1.00 7.13 H new ATOM 656 N ARG A 42 -6.249 3.176 1.477 1.00 5.73 N ATOM 657 CA ARG A 42 -5.328 4.068 2.128 1.00 6.97 C ATOM 658 C ARG A 42 -4.221 3.171 2.691 1.00 7.15 C ATOM 659 O ARG A 42 -4.495 2.142 3.293 1.00 7.33 O ATOM 660 CB ARG A 42 -6.105 4.863 3.179 1.00 13.23 C ATOM 661 CG ARG A 42 -5.321 5.884 4.032 1.00 21.27 C ATOM 662 CD ARG A 42 -6.024 6.458 5.245 1.00 26.14 C ATOM 663 NE ARG A 42 -5.269 7.706 5.637 1.00 32.26 N ATOM 664 CZ ARG A 42 -5.201 8.065 6.906 1.00 34.32 C ATOM 665 NH1 ARG A 42 -5.726 7.331 7.916 1.00 35.30 N ATOM 666 NH2 ARG A 42 -4.580 9.203 7.203 1.00 36.39 N ATOM 0 H ARG A 42 -6.295 2.265 1.934 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.867 4.811 1.477 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.907 5.397 2.670 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.576 4.151 3.857 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.401 5.407 4.369 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.032 6.713 3.386 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.064 6.691 5.015 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.033 5.738 6.063 1.00 26.14 H new ATOM 0 HE ARG A 42 -4.812 8.271 4.922 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.203 6.453 7.713 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -5.644 7.657 8.879 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -4.173 9.771 6.460 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -4.511 9.508 8.174 1.00 36.39 H new ATOM 680 N LEU A 43 -2.939 3.542 2.563 1.00 4.65 N ATOM 681 CA LEU A 43 -1.857 2.683 3.051 1.00 3.51 C ATOM 682 C LEU A 43 -1.098 3.500 4.106 1.00 5.56 C ATOM 683 O LEU A 43 -0.895 4.693 3.975 1.00 4.19 O ATOM 684 CB LEU A 43 -0.974 2.273 1.791 1.00 3.74 C ATOM 685 CG LEU A 43 -1.649 1.457 0.686 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.695 1.016 -0.445 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.297 0.230 1.311 1.00 6.41 C ATOM 0 H LEU A 43 -2.632 4.415 2.134 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.191 1.758 3.521 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.584 3.187 1.343 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.117 1.704 2.152 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.388 2.109 0.219 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.251 0.443 -1.187 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.259 1.896 -0.918 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.100 0.397 -0.030 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.782 -0.361 0.534 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.534 -0.374 1.803 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.040 0.544 2.044 1.00 6.41 H new ATOM 699 N ILE A 44 -0.793 2.817 5.237 1.00 4.58 N ATOM 700 CA ILE A 44 -0.139 3.406 6.420 1.00 5.55 C ATOM 701 C ILE A 44 1.148 2.715 6.726 1.00 5.46 C ATOM 702 O ILE A 44 1.181 1.452 6.676 1.00 6.04 O ATOM 703 CB ILE A 44 -1.079 3.259 7.595 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.441 3.930 7.355 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.407 3.782 8.897 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.562 5.438 7.270 1.00 13.90 C ATOM 0 H ILE A 44 -1.000 1.825 5.349 1.00 4.58 H new ATOM 0 HA ILE A 44 0.083 4.455 6.223 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.284 2.195 7.713 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.837 3.525 6.424 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.105 3.601 8.154 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.097 3.669 9.733 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.499 3.209 9.094 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.152 4.835 8.777 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.603 5.710 7.097 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.221 5.884 8.204 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.949 5.806 6.447 1.00 13.90 H new ATOM 718 N PHE A 45 2.232 3.461 7.017 1.00 6.75 N ATOM 719 CA PHE A 45 3.491 2.924 7.455 1.00 4.70 C ATOM 720 C PHE A 45 4.210 3.976 8.236 1.00 6.34 C ATOM 721 O PHE A 45 4.109 5.200 7.945 1.00 5.45 O ATOM 722 CB PHE A 45 4.239 2.272 6.264 1.00 5.51 C ATOM 723 CG PHE A 45 5.612 1.796 6.487 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.705 2.710 6.610 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.836 0.394 6.566 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.994 2.203 6.925 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.155 -0.017 6.769 1.00 6.68 C ATOM 728 CZ PHE A 45 8.245 0.833 6.989 1.00 6.84 C ATOM 0 H PHE A 45 2.234 4.478 6.945 1.00 6.75 H new ATOM 0 HA PHE A 45 3.380 2.093 8.151 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.644 1.426 5.919 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.265 2.996 5.450 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.553 3.769 6.466 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.028 -0.316 6.474 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.799 2.896 7.120 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.350 -1.079 6.755 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.232 0.447 7.198 1.00 6.84 H new ATOM 738 N ALA A 46 4.930 3.527 9.352 1.00 6.53 N ATOM 739 CA ALA A 46 5.454 4.482 10.341 1.00 7.15 C ATOM 740 C ALA A 46 4.474 5.449 11.025 1.00 9.00 C ATOM 741 O ALA A 46 4.884 6.536 11.406 1.00 11.15 O ATOM 742 CB ALA A 46 6.749 5.166 9.851 1.00 8.99 C ATOM 0 H ALA A 46 5.134 2.548 9.551 1.00 6.53 H new ATOM 0 HA ALA A 46 5.693 3.830 11.181 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.102 5.863 10.611 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.513 4.410 9.669 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.547 5.708 8.927 1.00 8.99 H new ATOM 748 N GLY A 47 3.238 5.022 11.135 1.00 9.35 N ATOM 749 CA GLY A 47 2.168 5.766 11.815 1.00 11.68 C ATOM 750 C GLY A 47 1.395 6.748 10.911 1.00 11.14 C ATOM 751 O GLY A 47 0.552 7.499 11.497 1.00 13.93 O ATOM 0 H GLY A 47 2.927 4.130 10.751 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.462 5.053 12.242 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.602 6.322 12.646 1.00 11.68 H new ATOM 755 N LYS A 48 1.724 6.847 9.623 1.00 10.47 N ATOM 756 CA LYS A 48 1.238 7.883 8.759 1.00 8.82 C ATOM 757 C LYS A 48 0.924 7.478 7.340 1.00 7.68 C ATOM 758 O LYS A 48 1.314 6.366 6.962 1.00 6.47 O ATOM 759 CB LYS A 48 2.404 8.903 8.724 1.00 9.74 C ATOM 760 CG LYS A 48 3.683 8.474 7.991 1.00 14.14 C ATOM 761 CD LYS A 48 4.804 9.443 8.205 1.00 16.32 C ATOM 762 CE LYS A 48 5.980 9.171 7.255 1.00 20.04 C ATOM 763 NZ LYS A 48 7.164 9.963 7.738 1.00 23.92 N ATOM 0 H LYS A 48 2.349 6.189 9.157 1.00 10.47 H new ATOM 0 HA LYS A 48 0.285 8.242 9.148 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.039 9.819 8.260 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.669 9.150 9.752 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.986 7.486 8.339 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.478 8.387 6.924 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.441 10.459 8.052 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.148 9.379 9.237 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.216 8.107 7.236 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.720 9.458 6.236 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.975 9.794 7.109 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.928 10.976 7.735 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.409 9.667 8.704 1.00 23.92 H new ATOM 777 N GLN A 49 0.065 8.291 6.647 1.00 8.89 N ATOM 778 CA GLN A 49 -0.359 8.024 5.292 1.00 7.18 C ATOM 779 C GLN A 49 0.784 8.120 4.298 1.00 8.23 C ATOM 780 O GLN A 49 1.625 9.010 4.487 1.00 9.70 O ATOM 781 CB GLN A 49 -1.512 9.035 4.960 1.00 11.67 C ATOM 782 CG GLN A 49 -2.165 8.860 3.566 1.00 15.82 C ATOM 783 CD GLN A 49 -3.338 9.761 3.335 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.305 9.690 4.080 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.321 10.548 2.243 1.00 20.67 N ATOM 0 H GLN A 49 -0.335 9.143 7.040 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.717 6.998 5.210 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.287 8.939 5.721 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.117 10.048 5.033 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.416 9.049 2.797 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.485 7.824 3.452 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.493 10.577 1.648 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.136 11.115 2.010 1.00 20.67 H new ATOM 794 N LEU A 50 0.875 7.234 3.271 1.00 6.51 N ATOM 795 CA LEU A 50 1.990 7.292 2.311 1.00 7.41 C ATOM 796 C LEU A 50 1.529 8.004 1.043 1.00 8.27 C ATOM 797 O LEU A 50 0.493 7.629 0.473 1.00 8.34 O ATOM 798 CB LEU A 50 2.425 5.797 1.959 1.00 7.13 C ATOM 799 CG LEU A 50 2.677 4.996 3.269 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.133 3.615 2.801 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.896 5.578 3.997 1.00 9.11 C ATOM 0 H LEU A 50 0.201 6.489 3.095 1.00 6.51 H new ATOM 0 HA LEU A 50 2.832 7.837 2.739 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.647 5.312 1.370 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.328 5.806 1.349 1.00 7.13 H new ATOM 0 HG LEU A 50 1.794 5.005 3.908 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.333 2.985 3.668 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.351 3.160 2.194 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.042 3.714 2.207 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.073 5.018 4.915 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.773 5.507 3.353 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.709 6.624 4.241 1.00 9.11 H new ATOM 813 N GLU A 51 2.251 9.061 0.523 1.00 9.43 N ATOM 814 CA GLU A 51 1.897 9.782 -0.728 1.00 11.90 C ATOM 815 C GLU A 51 1.969 8.952 -1.950 1.00 11.49 C ATOM 816 O GLU A 51 2.896 8.127 -2.145 1.00 9.88 O ATOM 817 CB GLU A 51 2.786 11.106 -0.885 1.00 16.56 C ATOM 818 CG GLU A 51 2.569 12.039 0.319 1.00 26.06 C ATOM 819 CD GLU A 51 3.515 13.166 0.159 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.352 13.984 -0.795 1.00 32.13 O ATOM 821 OE2 GLU A 51 4.497 13.328 0.891 1.00 33.44 O ATOM 0 H GLU A 51 3.092 9.425 0.971 1.00 9.43 H new ATOM 0 HA GLU A 51 0.847 10.056 -0.625 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.840 10.838 -0.961 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.521 11.623 -1.807 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.540 12.398 0.350 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.750 11.511 1.255 1.00 26.06 H new ATOM 828 N ASP A 52 0.996 9.208 -2.873 1.00 12.71 N ATOM 829 CA ASP A 52 0.818 8.435 -4.071 1.00 16.56 C ATOM 830 C ASP A 52 2.021 8.321 -5.020 1.00 15.83 C ATOM 831 O ASP A 52 2.314 7.200 -5.479 1.00 17.21 O ATOM 832 CB ASP A 52 -0.403 8.930 -4.824 1.00 21.05 C ATOM 833 CG ASP A 52 -1.674 9.228 -4.018 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.689 10.260 -3.273 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.605 8.434 -4.145 1.00 28.37 O ATOM 0 H ASP A 52 0.324 9.970 -2.776 1.00 12.71 H new ATOM 0 HA ASP A 52 0.686 7.415 -3.709 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.122 9.840 -5.354 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.654 8.186 -5.580 1.00 21.05 H new ATOM 840 N GLY A 53 2.670 9.454 -5.316 1.00 15.00 N ATOM 841 CA GLY A 53 3.786 9.446 -6.296 1.00 11.77 C ATOM 842 C GLY A 53 5.156 9.079 -5.795 1.00 11.10 C ATOM 843 O GLY A 53 6.028 8.844 -6.629 1.00 11.25 O ATOM 0 H GLY A 53 2.458 10.366 -4.911 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.525 8.753 -7.096 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.847 10.439 -6.742 1.00 11.77 H new ATOM 847 N ARG A 54 5.388 8.982 -4.534 1.00 8.53 N ATOM 848 CA ARG A 54 6.617 8.510 -3.914 1.00 9.05 C ATOM 849 C ARG A 54 6.782 7.005 -3.985 1.00 8.96 C ATOM 850 O ARG A 54 5.866 6.328 -4.252 1.00 11.60 O ATOM 851 CB ARG A 54 6.839 9.091 -2.494 1.00 7.97 C ATOM 852 CG ARG A 54 6.435 10.549 -2.403 1.00 9.62 C ATOM 853 CD ARG A 54 7.194 11.371 -1.278 1.00 12.20 C ATOM 854 NE ARG A 54 6.604 12.691 -1.193 1.00 18.23 N ATOM 855 CZ ARG A 54 6.643 13.614 -2.138 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.436 13.529 -3.155 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.811 14.658 -1.997 1.00 23.38 N ATOM 0 H ARG A 54 4.686 9.244 -3.842 1.00 8.53 H new ATOM 0 HA ARG A 54 7.428 8.912 -4.521 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.265 8.511 -1.772 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.889 8.989 -2.222 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.616 11.024 -3.367 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.363 10.605 -2.216 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.117 10.860 -0.319 1.00 12.20 H new ATOM 0 HD3 ARG A 54 8.255 11.445 -1.515 1.00 12.20 H new ATOM 0 HE ARG A 54 6.116 12.929 -0.329 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.061 12.728 -3.249 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.437 14.262 -3.864 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.190 14.710 -1.189 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.800 15.399 -2.697 1.00 23.38 H new ATOM 871 N THR A 55 7.984 6.481 -3.780 1.00 9.05 N ATOM 872 CA THR A 55 8.369 5.085 -3.880 1.00 9.03 C ATOM 873 C THR A 55 8.606 4.451 -2.568 1.00 8.15 C ATOM 874 O THR A 55 8.563 5.089 -1.505 1.00 5.91 O ATOM 875 CB THR A 55 9.634 4.856 -4.773 1.00 11.15 C ATOM 876 OG1 THR A 55 10.869 5.272 -4.179 1.00 11.95 O ATOM 877 CG2 THR A 55 9.435 5.607 -6.127 1.00 11.71 C ATOM 0 H THR A 55 8.775 7.070 -3.519 1.00 9.05 H new ATOM 0 HA THR A 55 7.508 4.613 -4.354 1.00 9.03 H new ATOM 0 HB THR A 55 9.720 3.778 -4.911 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.801 6.211 -3.905 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.310 5.456 -6.759 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.551 5.218 -6.632 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.305 6.672 -5.937 1.00 11.71 H new ATOM 885 N LEU A 56 8.822 3.129 -2.592 1.00 6.91 N ATOM 886 CA LEU A 56 8.916 2.337 -1.340 1.00 8.29 C ATOM 887 C LEU A 56 10.188 2.714 -0.578 1.00 8.05 C ATOM 888 O LEU A 56 10.093 2.912 0.598 1.00 10.17 O ATOM 889 CB LEU A 56 8.788 0.852 -1.755 1.00 6.60 C ATOM 890 CG LEU A 56 7.379 0.431 -2.182 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.477 -0.985 -2.749 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.312 0.482 -1.043 1.00 8.64 C ATOM 0 H LEU A 56 8.935 2.584 -3.447 1.00 6.91 H new ATOM 0 HA LEU A 56 8.119 2.546 -0.626 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.477 0.657 -2.577 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.103 0.226 -0.920 1.00 6.60 H new ATOM 0 HG LEU A 56 7.029 1.150 -2.923 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.489 -1.320 -3.065 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.152 -0.988 -3.605 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.860 -1.658 -1.982 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.345 0.168 -1.436 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.610 -0.186 -0.235 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.235 1.500 -0.662 1.00 8.64 H new ATOM 904 N SER A 57 11.391 2.813 -1.209 1.00 8.92 N ATOM 905 CA SER A 57 12.695 3.105 -0.659 1.00 9.00 C ATOM 906 C SER A 57 12.847 4.549 -0.151 1.00 9.44 C ATOM 907 O SER A 57 13.720 4.778 0.748 1.00 10.91 O ATOM 908 CB SER A 57 13.784 2.750 -1.727 1.00 10.32 C ATOM 909 OG SER A 57 13.547 3.613 -2.915 1.00 13.59 O ATOM 0 H SER A 57 11.449 2.671 -2.217 1.00 8.92 H new ATOM 0 HA SER A 57 12.826 2.487 0.229 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.783 2.918 -1.325 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.723 1.697 -2.001 1.00 10.32 H new ATOM 0 HG SER A 57 12.895 3.183 -3.507 1.00 13.59 H new ATOM 915 N ASP A 58 11.944 5.444 -0.639 1.00 9.11 N ATOM 916 CA ASP A 58 11.669 6.760 -0.097 1.00 7.91 C ATOM 917 C ASP A 58 11.030 6.705 1.313 1.00 9.12 C ATOM 918 O ASP A 58 11.442 7.415 2.182 1.00 8.61 O ATOM 919 CB ASP A 58 10.828 7.729 -0.895 1.00 8.41 C ATOM 920 CG ASP A 58 11.438 7.944 -2.233 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.657 8.178 -2.346 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.648 7.822 -3.245 1.00 11.70 O ATOM 0 H ASP A 58 11.374 5.236 -1.459 1.00 9.11 H new ATOM 0 HA ASP A 58 12.685 7.154 -0.108 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.816 7.340 -1.005 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.749 8.678 -0.365 1.00 8.41 H new ATOM 927 N TYR A 59 10.053 5.804 1.626 1.00 7.97 N ATOM 928 CA TYR A 59 9.598 5.576 2.928 1.00 8.45 C ATOM 929 C TYR A 59 10.395 4.661 3.809 1.00 10.98 C ATOM 930 O TYR A 59 9.935 4.456 4.936 1.00 12.95 O ATOM 931 CB TYR A 59 8.090 5.075 2.819 1.00 7.94 C ATOM 932 CG TYR A 59 7.305 6.308 2.377 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.148 7.338 3.277 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.667 6.342 1.143 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.386 8.476 2.941 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.932 7.436 0.777 1.00 6.52 C ATOM 937 CZ TYR A 59 5.770 8.484 1.674 1.00 6.76 C ATOM 938 OH TYR A 59 4.968 9.622 1.397 1.00 7.63 O ATOM 0 H TYR A 59 9.584 5.230 0.926 1.00 7.97 H new ATOM 0 HA TYR A 59 9.710 6.529 3.444 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.993 4.264 2.097 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.728 4.696 3.775 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.613 7.274 4.250 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.752 5.501 0.470 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.279 9.305 3.625 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.481 7.485 -0.203 1.00 6.52 H new ATOM 0 HH TYR A 59 5.219 9.995 0.526 1.00 7.63 H new ATOM 948 N ASN A 60 11.458 3.969 3.394 1.00 12.38 N ATOM 949 CA ASN A 60 12.156 3.019 4.238 1.00 13.94 C ATOM 950 C ASN A 60 11.452 1.689 4.285 1.00 14.16 C ATOM 951 O ASN A 60 11.645 0.921 5.203 1.00 14.26 O ATOM 952 CB ASN A 60 12.500 3.500 5.678 1.00 19.23 C ATOM 953 CG ASN A 60 13.135 4.903 5.605 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.131 5.108 4.899 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.526 5.854 6.362 1.00 24.09 N ATOM 0 H ASN A 60 11.854 4.058 2.458 1.00 12.38 H new ATOM 0 HA ASN A 60 13.121 2.912 3.742 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.599 3.527 6.290 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.188 2.801 6.153 1.00 19.23 H new ATOM 0 HD21 ASN A 60 12.888 6.808 6.371 1.00 24.09 H new ATOM 0 HD22 ASN A 60 11.707 5.614 6.921 1.00 24.09 H new ATOM 962 N ILE A 61 10.614 1.356 3.268 1.00 11.08 N ATOM 963 CA ILE A 61 10.018 0.051 3.070 1.00 11.78 C ATOM 964 C ILE A 61 11.024 -0.894 2.380 1.00 13.74 C ATOM 965 O ILE A 61 11.577 -0.669 1.280 1.00 14.60 O ATOM 966 CB ILE A 61 8.667 0.171 2.389 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.736 0.955 3.344 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.169 -1.281 2.130 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.390 1.189 2.640 1.00 11.42 C ATOM 0 H ILE A 61 10.339 2.027 2.551 1.00 11.08 H new ATOM 0 HA ILE A 61 9.799 -0.414 4.031 1.00 11.78 H new ATOM 0 HB ILE A 61 8.700 0.704 1.439 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.587 0.397 4.268 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.190 1.908 3.617 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.196 -1.250 1.639 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.882 -1.801 1.490 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.080 -1.810 3.079 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.724 1.741 3.303 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.552 1.763 1.728 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.939 0.229 2.390 1.00 11.42 H new ATOM 981 N GLN A 62 11.295 -1.994 3.063 1.00 13.97 N ATOM 982 CA GLN A 62 12.329 -2.848 2.750 1.00 15.52 C ATOM 983 C GLN A 62 11.744 -4.250 2.587 1.00 13.94 C ATOM 984 O GLN A 62 10.574 -4.565 2.886 1.00 12.15 O ATOM 985 CB GLN A 62 13.495 -2.830 3.722 1.00 19.53 C ATOM 986 CG GLN A 62 13.235 -3.287 5.115 1.00 26.38 C ATOM 987 CD GLN A 62 12.684 -2.215 6.127 1.00 30.61 C ATOM 988 OE1 GLN A 62 11.444 -2.070 6.262 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.609 -1.498 6.799 1.00 32.71 N ATOM 0 H GLN A 62 10.754 -2.290 3.875 1.00 13.97 H new ATOM 0 HA GLN A 62 12.776 -2.499 1.819 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.289 -3.451 3.307 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.879 -1.811 3.768 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.523 -4.111 5.074 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.164 -3.688 5.519 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.602 -1.669 6.639 1.00 32.71 H new ATOM 0 HE22 GLN A 62 13.315 -0.785 7.467 1.00 32.71 H new ATOM 998 N LYS A 63 12.593 -5.243 2.144 1.00 11.73 N ATOM 999 CA LYS A 63 12.239 -6.631 1.943 1.00 11.97 C ATOM 1000 C LYS A 63 11.567 -7.422 3.063 1.00 10.41 C ATOM 1001 O LYS A 63 12.056 -7.564 4.178 1.00 9.59 O ATOM 1002 CB LYS A 63 13.524 -7.445 1.494 1.00 13.73 C ATOM 1003 CG LYS A 63 13.281 -8.919 1.211 1.00 16.98 C ATOM 1004 CD LYS A 63 14.535 -9.433 0.602 1.00 20.19 C ATOM 1005 CE LYS A 63 14.655 -10.996 0.603 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.405 -11.545 1.949 1.00 25.97 N ATOM 0 H LYS A 63 13.570 -5.054 1.919 1.00 11.73 H new ATOM 0 HA LYS A 63 11.455 -6.540 1.191 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.935 -6.981 0.598 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.281 -7.360 2.273 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.044 -9.458 2.128 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.436 -9.052 0.535 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.600 -9.075 -0.426 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.385 -9.014 1.140 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.942 -11.419 -0.104 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.650 -11.288 0.266 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 14.908 -12.449 2.054 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.745 -10.873 2.667 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.385 -11.700 2.077 1.00 25.97 H new ATOM 1020 N GLU A 64 10.353 -7.873 2.773 1.00 10.04 N ATOM 1021 CA GLU A 64 9.495 -8.540 3.710 1.00 10.94 C ATOM 1022 C GLU A 64 8.993 -7.682 4.882 1.00 9.74 C ATOM 1023 O GLU A 64 8.499 -8.206 5.892 1.00 9.42 O ATOM 1024 CB GLU A 64 10.131 -9.913 4.134 1.00 18.31 C ATOM 1025 CG GLU A 64 10.280 -10.864 2.912 1.00 24.16 C ATOM 1026 CD GLU A 64 11.002 -12.157 3.383 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.638 -12.688 4.433 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.971 -12.595 2.633 1.00 32.61 O ATOM 0 H GLU A 64 9.937 -7.775 1.847 1.00 10.04 H new ATOM 0 HA GLU A 64 8.562 -8.746 3.186 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.108 -9.740 4.585 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.508 -10.386 4.893 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.301 -11.106 2.498 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.850 -10.378 2.120 1.00 24.16 H new ATOM 1035 N SER A 65 9.113 -6.291 4.802 1.00 6.85 N ATOM 1036 CA SER A 65 8.461 -5.388 5.732 1.00 6.90 C ATOM 1037 C SER A 65 6.958 -5.320 5.746 1.00 4.72 C ATOM 1038 O SER A 65 6.297 -5.698 4.765 1.00 3.91 O ATOM 1039 CB SER A 65 8.913 -3.938 5.530 1.00 7.28 C ATOM 1040 OG SER A 65 8.851 -3.271 6.757 1.00 10.56 O ATOM 0 H SER A 65 9.665 -5.817 4.087 1.00 6.85 H new ATOM 0 HA SER A 65 8.774 -5.843 6.672 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.929 -3.911 5.137 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.275 -3.442 4.798 1.00 7.28 H new ATOM 0 HG SER A 65 9.656 -2.725 6.873 1.00 10.56 H new ATOM 1046 N THR A 66 6.324 -4.950 6.883 1.00 4.48 N ATOM 1047 CA THR A 66 4.910 -4.960 7.040 1.00 3.80 C ATOM 1048 C THR A 66 4.372 -3.614 6.646 1.00 4.60 C ATOM 1049 O THR A 66 4.729 -2.569 7.186 1.00 5.33 O ATOM 1050 CB THR A 66 4.425 -5.265 8.420 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.822 -6.572 8.733 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.909 -5.233 8.545 1.00 3.40 C ATOM 0 H THR A 66 6.821 -4.635 7.716 1.00 4.48 H new ATOM 0 HA THR A 66 4.550 -5.768 6.403 1.00 3.80 H new ATOM 0 HB THR A 66 4.842 -4.506 9.083 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.518 -6.799 9.636 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.624 -5.463 9.572 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.543 -4.241 8.280 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.473 -5.972 7.873 1.00 3.40 H new ATOM 1060 N LEU A 67 3.359 -3.643 5.722 1.00 4.17 N ATOM 1061 CA LEU A 67 2.609 -2.501 5.293 1.00 3.85 C ATOM 1062 C LEU A 67 1.114 -2.639 5.767 1.00 3.80 C ATOM 1063 O LEU A 67 0.481 -3.690 5.816 1.00 5.54 O ATOM 1064 CB LEU A 67 2.805 -2.374 3.749 1.00 7.18 C ATOM 1065 CG LEU A 67 2.097 -1.207 3.164 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.410 0.102 3.850 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.370 -1.133 1.735 1.00 11.66 C ATOM 0 H LEU A 67 3.063 -4.506 5.265 1.00 4.17 H new ATOM 0 HA LEU A 67 2.957 -1.571 5.742 1.00 3.85 H new ATOM 0 HB2 LEU A 67 3.870 -2.292 3.530 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.450 -3.285 3.268 1.00 7.18 H new ATOM 0 HG LEU A 67 1.031 -1.368 3.327 1.00 9.67 H new ATOM 0 HD11 LEU A 67 1.856 0.907 3.367 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.121 0.041 4.899 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.479 0.303 3.779 1.00 8.12 H new ATOM 0 HD21 LEU A 67 1.849 -0.276 1.309 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.442 -1.022 1.575 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.023 -2.046 1.251 1.00 11.66 H new ATOM 1079 N HIS A 68 0.461 -1.444 6.135 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.893 -1.650 6.650 1.00 4.17 C ATOM 1081 C HIS A 68 -1.855 -1.081 5.599 1.00 5.32 C ATOM 1082 O HIS A 68 -1.741 0.068 5.207 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.046 -0.749 7.966 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.407 -1.340 9.128 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.876 -2.318 9.922 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.710 -0.879 9.779 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.066 -2.364 11.031 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.930 -1.474 10.941 1.00 16.30 N ATOM 0 H HIS A 68 0.818 -0.490 6.083 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.091 -2.701 6.861 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.614 0.234 7.780 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.105 -0.598 8.177 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.349 -0.104 9.381 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.214 -3.032 11.867 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.680 -1.296 11.609 1.00 16.30 H new ATOM 1096 N LEU A 69 -2.879 -1.814 5.118 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.891 -1.358 4.139 1.00 3.97 C ATOM 1098 C LEU A 69 -5.113 -1.018 4.971 1.00 5.07 C ATOM 1099 O LEU A 69 -5.742 -1.895 5.529 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.253 -2.429 3.121 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.620 -2.240 2.398 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.651 -0.980 1.499 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.950 -3.408 1.411 1.00 9.96 C ATOM 0 H LEU A 69 -3.031 -2.779 5.412 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.507 -0.517 3.562 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.467 -2.468 2.367 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.260 -3.396 3.625 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.332 -2.180 3.221 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.627 -0.898 1.020 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.470 -0.094 2.108 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.878 -1.059 0.735 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.914 -3.222 0.937 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.175 -3.469 0.647 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.992 -4.348 1.961 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.478 0.232 5.003 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.803 0.689 5.514 1.00 6.26 C ATOM 1117 C VAL A 70 -7.738 0.875 4.365 1.00 9.22 C ATOM 1118 O VAL A 70 -7.384 1.349 3.276 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.757 2.013 6.202 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.678 1.965 7.368 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.342 2.216 6.697 1.00 8.54 C ATOM 0 H VAL A 70 -4.881 0.993 4.679 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.121 -0.077 6.221 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.050 2.821 5.532 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.660 2.924 7.886 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.691 1.758 7.023 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -7.359 1.178 8.051 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.269 3.177 7.207 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.081 1.416 7.390 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.655 2.202 5.851 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.034 0.583 4.534 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.042 0.877 3.474 1.00 16.06 C ATOM 1133 C LEU A 71 -10.686 2.244 3.643 1.00 18.09 C ATOM 1134 O LEU A 71 -11.034 2.648 4.764 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.131 -0.237 3.518 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.671 -1.576 2.931 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.783 -2.641 3.099 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.269 -1.420 1.482 1.00 19.57 C ATOM 0 H LEU A 71 -9.417 0.151 5.375 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.535 0.892 2.509 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.438 -0.391 4.552 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.010 0.106 2.972 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.791 -1.914 3.478 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.446 -3.588 2.679 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.004 -2.772 4.158 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.683 -2.313 2.579 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.946 -2.384 1.088 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.120 -1.059 0.905 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.450 -0.705 1.407 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.921 2.973 2.507 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.368 4.318 2.332 1.00 25.83 C ATOM 1152 C ARG A 72 -12.709 4.322 1.617 1.00 27.74 C ATOM 1153 O ARG A 72 -13.070 3.464 0.821 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.242 5.085 1.574 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.473 6.605 1.657 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.267 7.368 1.121 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.564 8.831 1.368 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.667 9.827 1.397 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.447 9.640 0.878 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.966 11.007 1.937 1.00 35.02 N ATOM 0 H ARG A 72 -10.769 2.536 1.598 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.542 4.826 3.280 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.272 4.835 2.003 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.220 4.771 0.530 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.362 6.874 1.086 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.660 6.893 2.692 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.353 7.063 1.630 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.121 7.172 0.059 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.539 9.083 1.528 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.202 8.742 0.462 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.763 10.396 0.899 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.891 11.165 2.338 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.270 11.753 1.950 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.460 5.435 1.894 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.719 5.727 1.240 1.00 30.76 C ATOM 1176 C LEU A 73 -14.577 7.130 0.738 1.00 32.18 C ATOM 1177 O LEU A 73 -14.048 8.000 1.401 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.903 5.583 2.267 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.242 4.209 2.784 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.359 4.236 3.742 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.558 3.175 1.714 1.00 29.11 C ATOM 0 H LEU A 73 -13.184 6.136 2.581 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.944 5.042 0.423 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.675 6.214 3.126 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.799 5.992 1.800 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.320 3.898 3.276 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.567 3.223 4.087 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.093 4.862 4.594 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.246 4.643 3.256 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.789 2.221 2.187 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.416 3.507 1.129 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.696 3.056 1.058 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.047 7.375 -0.496 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.955 8.695 -1.117 1.00 35.33 C ATOM 1195 C ARG A 74 -15.590 9.854 -0.401 1.00 36.22 C ATOM 1196 O ARG A 74 -14.956 10.896 -0.237 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.580 8.604 -2.507 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.997 9.727 -3.350 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.189 9.572 -4.913 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.590 10.734 -5.624 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.050 10.586 -6.839 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.492 9.644 -7.665 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.059 11.432 -7.153 1.00 41.93 N ATOM 0 H ARG A 74 -15.495 6.669 -1.081 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.889 8.923 -1.106 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.367 7.636 -2.960 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.664 8.695 -2.446 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.451 10.667 -3.037 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -13.931 9.802 -3.138 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.722 8.648 -5.254 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.250 9.499 -5.151 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.591 11.653 -5.181 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.250 9.026 -7.375 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.074 9.539 -8.589 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -12.758 12.137 -6.480 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.606 11.371 -8.065 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.782 9.619 0.152 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.356 10.657 0.966 1.00 36.07 C ATOM 1219 C GLY A 75 -16.855 10.636 2.398 1.00 36.16 C ATOM 1220 O GLY A 75 -17.417 11.390 3.203 1.00 36.26 O ATOM 0 H GLY A 75 -17.332 8.766 0.053 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.129 11.626 0.522 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.441 10.553 0.965 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.905 9.759 2.731 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.330 9.629 4.041 1.00 36.19 C ATOM 1226 C GLY A 76 -14.033 10.421 4.118 1.00 36.20 C ATOM 1227 O GLY A 76 -13.853 11.489 3.463 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.050 9.970 4.814 1.00 0.00 O ATOM 0 H GLY A 76 -15.511 9.102 2.058 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.032 9.990 4.793 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.139 8.579 4.261 1.00 36.19 H new TER 1232 GLY A 76