USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 130:sc= 0.882 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.721 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= -0.0221 X(o=-0.022,f=0) USER MOD Set 3.1: A 7 THR OG1 : rot 114:sc= 0.111 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.108 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -115:sc= 2.45 (180deg=-0.224) USER MOD Set 4.2: A 12 THR OG1 : rot 180:sc= 1.09 USER MOD Single : A 1 MET CE :methyl 170:sc= -0.0478 (180deg=-0.158) USER MOD Single : A 1 MET N :NH3+ 179:sc= 2.46 (180deg=2.41) USER MOD Single : A 2 GLN : amide:sc= 0.52 K(o=0.52,f=-0.17) USER MOD Single : A 11 LYS NZ :NH3+ -118:sc= 0.457 (180deg=-1.31!) USER MOD Single : A 14 THR OG1 : rot -61:sc= 0.00305 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0383 USER MOD Single : A 27 LYS NZ :NH3+ -136:sc= 2.16 (180deg=-0.0945) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.156) USER MOD Single : A 31 GLN : amide:sc= -0.837 K(o=-0.84,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 41 GLN : amide:sc= 0.738 K(o=0.74,f=-5.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.458 USER MOD Single : A 60 ASN : amide:sc= -0.244 X(o=-0.24,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 176:sc=-0.00572 (180deg=-0.0501) USER MOD Single : A 65 SER OG : rot -115:sc= 0.562 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0711 X(o=0.071,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.865 -6.570 -4.192 1.00 9.67 N ATOM 2 CA MET A 1 11.845 -6.974 -2.747 1.00 10.38 C ATOM 3 C MET A 1 10.459 -7.491 -2.409 1.00 9.62 C ATOM 4 O MET A 1 9.463 -7.066 -3.012 1.00 9.62 O ATOM 5 CB MET A 1 12.250 -5.754 -1.854 1.00 13.77 C ATOM 6 CG MET A 1 11.282 -4.580 -1.715 1.00 16.29 C ATOM 7 SD MET A 1 11.950 -3.397 -0.476 1.00 17.17 S ATOM 8 CE MET A 1 10.726 -2.215 -1.193 1.00 16.11 C ATOM 0 H1 MET A 1 12.805 -6.197 -4.435 1.00 9.67 H new ATOM 0 H2 MET A 1 11.656 -7.397 -4.787 1.00 9.67 H new ATOM 0 H3 MET A 1 11.148 -5.835 -4.357 1.00 9.67 H new ATOM 0 HA MET A 1 12.565 -7.769 -2.556 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.452 -6.133 -0.852 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.190 -5.361 -2.242 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.151 -4.084 -2.677 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.300 -4.936 -1.404 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.671 -1.324 -0.567 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.038 -1.933 -2.199 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.745 -2.689 -1.237 1.00 16.11 H new ATOM 20 N GLN A 2 10.392 -8.431 -1.505 1.00 9.27 N ATOM 21 CA GLN A 2 9.186 -8.842 -0.894 1.00 9.07 C ATOM 22 C GLN A 2 8.650 -7.774 0.118 1.00 8.72 C ATOM 23 O GLN A 2 9.440 -7.309 0.954 1.00 8.22 O ATOM 24 CB GLN A 2 9.280 -10.181 -0.194 1.00 14.46 C ATOM 25 CG GLN A 2 9.817 -11.282 -1.140 1.00 17.01 C ATOM 26 CD GLN A 2 8.597 -11.774 -1.972 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.817 -12.695 -1.567 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.264 -11.085 -3.098 1.00 19.49 N ATOM 0 H GLN A 2 11.211 -8.940 -1.172 1.00 9.27 H new ATOM 0 HA GLN A 2 8.485 -8.950 -1.721 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.935 -10.094 0.673 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.296 -10.468 0.178 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.598 -10.889 -1.790 1.00 17.01 H new ATOM 0 HG3 GLN A 2 10.257 -12.102 -0.572 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.874 -10.343 -3.441 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.405 -11.311 -3.599 1.00 19.49 H new ATOM 37 N ILE A 3 7.401 -7.392 -0.009 1.00 5.87 N ATOM 38 CA ILE A 3 6.704 -6.622 1.023 1.00 5.07 C ATOM 39 C ILE A 3 5.402 -7.324 1.470 1.00 4.01 C ATOM 40 O ILE A 3 4.785 -8.072 0.712 1.00 4.61 O ATOM 41 CB ILE A 3 6.315 -5.181 0.684 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.526 -4.967 -0.587 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.614 -4.386 0.727 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.619 -3.771 -0.598 1.00 10.83 C ATOM 0 H ILE A 3 6.829 -7.601 -0.827 1.00 5.87 H new ATOM 0 HA ILE A 3 7.464 -6.575 1.803 1.00 5.07 H new ATOM 0 HB ILE A 3 5.588 -4.835 1.419 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.227 -4.876 -1.417 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.925 -5.857 -0.774 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.409 -3.341 0.493 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.050 -4.456 1.723 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.313 -4.791 -0.005 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.103 -3.714 -1.556 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.886 -3.863 0.204 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.208 -2.866 -0.449 1.00 10.83 H new ATOM 56 N PHE A 4 4.888 -7.017 2.714 1.00 4.55 N ATOM 57 CA PHE A 4 3.620 -7.410 3.178 1.00 4.68 C ATOM 58 C PHE A 4 2.605 -6.262 3.280 1.00 5.30 C ATOM 59 O PHE A 4 2.944 -5.165 3.738 1.00 5.58 O ATOM 60 CB PHE A 4 3.672 -8.165 4.539 1.00 4.83 C ATOM 61 CG PHE A 4 4.695 -9.241 4.558 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.771 -10.197 3.504 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.523 -9.357 5.692 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.708 -11.172 3.587 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.333 -10.447 5.813 1.00 10.61 C ATOM 66 CZ PHE A 4 6.539 -11.300 4.717 1.00 8.90 C ATOM 0 H PHE A 4 5.409 -6.469 3.399 1.00 4.55 H new ATOM 0 HA PHE A 4 3.273 -8.096 2.405 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.884 -7.453 5.337 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.693 -8.596 4.748 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.099 -10.146 2.660 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.516 -8.593 6.455 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.820 -11.867 2.768 1.00 9.10 H new ATOM 0 HE2 PHE A 4 6.818 -10.655 6.755 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.323 -12.043 4.740 1.00 8.90 H new ATOM 76 N VAL A 5 1.359 -6.524 2.895 1.00 4.44 N ATOM 77 CA VAL A 5 0.229 -5.634 3.080 1.00 3.87 C ATOM 78 C VAL A 5 -0.725 -6.327 3.912 1.00 4.93 C ATOM 79 O VAL A 5 -1.065 -7.470 3.621 1.00 6.84 O ATOM 80 CB VAL A 5 -0.409 -5.260 1.748 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.340 -4.055 1.919 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.697 -4.804 0.728 1.00 9.13 C ATOM 0 H VAL A 5 1.105 -7.395 2.429 1.00 4.44 H new ATOM 0 HA VAL A 5 0.558 -4.705 3.546 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.952 -6.136 1.393 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.787 -3.801 0.958 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.127 -4.302 2.632 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.769 -3.204 2.289 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.230 -4.539 -0.221 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.225 -3.938 1.127 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.404 -5.619 0.569 1.00 9.13 H new ATOM 92 N LYS A 6 -1.200 -5.707 4.987 1.00 6.04 N ATOM 93 CA LYS A 6 -2.099 -6.312 5.961 1.00 6.12 C ATOM 94 C LYS A 6 -3.517 -5.741 5.842 1.00 6.57 C ATOM 95 O LYS A 6 -3.684 -4.553 6.038 1.00 5.76 O ATOM 96 CB LYS A 6 -1.615 -6.064 7.426 1.00 7.45 C ATOM 97 CG LYS A 6 -2.393 -6.750 8.585 1.00 11.12 C ATOM 98 CD LYS A 6 -2.647 -8.286 8.477 1.00 14.54 C ATOM 99 CE LYS A 6 -1.392 -9.154 8.689 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.812 -10.524 8.655 1.00 20.55 N ATOM 0 H LYS A 6 -0.962 -4.741 5.211 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.101 -7.380 5.745 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.574 -6.381 7.491 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.632 -4.989 7.604 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.849 -6.564 9.511 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.360 -6.256 8.679 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.399 -8.570 9.213 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -3.064 -8.505 7.494 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.654 -8.959 7.911 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.919 -8.920 9.643 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.657 -10.958 9.588 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.823 -10.571 8.414 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.261 -11.038 7.938 1.00 20.55 H new ATOM 114 N THR A 7 -4.488 -6.556 5.522 1.00 7.41 N ATOM 115 CA THR A 7 -5.855 -6.158 5.507 1.00 7.48 C ATOM 116 C THR A 7 -6.530 -6.094 6.818 1.00 8.75 C ATOM 117 O THR A 7 -6.187 -6.747 7.798 1.00 8.58 O ATOM 118 CB THR A 7 -6.756 -6.760 4.427 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.221 -8.058 4.719 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.821 -6.835 3.141 1.00 9.17 C ATOM 0 H THR A 7 -4.339 -7.531 5.261 1.00 7.41 H new ATOM 0 HA THR A 7 -5.714 -5.125 5.190 1.00 7.48 H new ATOM 0 HB THR A 7 -7.653 -6.151 4.316 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.193 -8.037 4.842 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.382 -7.257 2.307 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.481 -5.833 2.880 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.959 -7.467 3.354 1.00 9.17 H new ATOM 128 N LEU A 8 -7.619 -5.286 6.893 1.00 9.84 N ATOM 129 CA LEU A 8 -8.569 -5.144 7.966 1.00 14.15 C ATOM 130 C LEU A 8 -9.137 -6.435 8.409 1.00 17.37 C ATOM 131 O LEU A 8 -9.237 -6.730 9.617 1.00 17.01 O ATOM 132 CB LEU A 8 -9.779 -4.285 7.527 1.00 16.63 C ATOM 133 CG LEU A 8 -9.317 -2.886 7.330 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.231 -2.102 6.381 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.209 -2.089 8.633 1.00 18.59 C ATOM 0 H LEU A 8 -7.853 -4.669 6.116 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.006 -4.681 8.776 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.206 -4.676 6.604 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.564 -4.322 8.282 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.323 -2.994 6.897 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.853 -1.086 6.268 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.251 -2.592 5.407 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.240 -2.070 6.792 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.867 -1.078 8.414 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.186 -2.045 9.115 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.498 -2.576 9.300 1.00 18.59 H new ATOM 147 N THR A 9 -9.557 -7.246 7.464 1.00 18.33 N ATOM 148 CA THR A 9 -10.119 -8.594 7.730 1.00 19.24 C ATOM 149 C THR A 9 -9.068 -9.559 8.274 1.00 19.48 C ATOM 150 O THR A 9 -9.433 -10.490 9.024 1.00 23.14 O ATOM 151 CB THR A 9 -10.839 -9.239 6.540 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.049 -9.155 5.320 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.235 -8.497 6.455 1.00 19.70 C ATOM 0 H THR A 9 -9.527 -7.006 6.473 1.00 18.33 H new ATOM 0 HA THR A 9 -10.878 -8.410 8.491 1.00 19.24 H new ATOM 0 HB THR A 9 -10.987 -10.311 6.671 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.538 -9.577 4.584 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.813 -8.903 5.625 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.783 -8.645 7.385 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.071 -7.431 6.296 1.00 19.70 H new ATOM 161 N GLY A 10 -7.765 -9.314 7.926 1.00 19.43 N ATOM 162 CA GLY A 10 -6.652 -9.915 8.635 1.00 18.74 C ATOM 163 C GLY A 10 -5.604 -10.581 7.831 1.00 17.62 C ATOM 164 O GLY A 10 -4.546 -11.029 8.302 1.00 19.74 O ATOM 0 H GLY A 10 -7.490 -8.703 7.157 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.174 -9.137 9.230 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.056 -10.648 9.333 1.00 18.74 H new ATOM 168 N LYS A 11 -5.850 -10.689 6.518 1.00 13.56 N ATOM 169 CA LYS A 11 -5.030 -11.259 5.510 1.00 11.91 C ATOM 170 C LYS A 11 -3.692 -10.591 5.272 1.00 10.18 C ATOM 171 O LYS A 11 -3.484 -9.381 5.308 1.00 9.10 O ATOM 172 CB LYS A 11 -5.779 -11.236 4.196 1.00 13.43 C ATOM 173 CG LYS A 11 -5.124 -12.064 3.015 1.00 16.69 C ATOM 174 CD LYS A 11 -6.265 -12.374 1.975 1.00 17.92 C ATOM 175 CE LYS A 11 -6.925 -11.135 1.360 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.895 -11.490 0.297 1.00 21.93 N ATOM 0 H LYS A 11 -6.723 -10.335 6.126 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.809 -12.261 5.878 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.786 -11.617 4.367 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.880 -10.199 3.875 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.320 -11.496 2.546 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -4.684 -12.988 3.391 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -5.850 -12.984 1.173 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.033 -12.972 2.466 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.434 -10.571 2.141 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.156 -10.483 0.946 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.582 -11.084 -0.608 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.952 -12.525 0.211 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.832 -11.111 0.541 1.00 21.93 H new ATOM 190 N THR A 12 -2.620 -11.424 5.109 1.00 9.63 N ATOM 191 CA THR A 12 -1.378 -10.866 4.675 1.00 9.85 C ATOM 192 C THR A 12 -1.260 -11.032 3.203 1.00 11.66 C ATOM 193 O THR A 12 -1.361 -12.134 2.698 1.00 12.33 O ATOM 194 CB THR A 12 -0.151 -11.588 5.262 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.230 -11.475 6.675 1.00 10.91 O ATOM 196 CG2 THR A 12 1.249 -11.050 4.830 1.00 9.63 C ATOM 0 H THR A 12 -2.622 -12.431 5.272 1.00 9.63 H new ATOM 0 HA THR A 12 -1.386 -9.826 5.002 1.00 9.85 H new ATOM 0 HB THR A 12 -0.202 -12.607 4.877 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.538 -11.927 7.083 1.00 10.91 H new ATOM 0 HG21 THR A 12 2.030 -11.641 5.310 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.350 -11.126 3.747 1.00 9.63 H new ATOM 0 HG23 THR A 12 1.347 -10.007 5.131 1.00 9.63 H new ATOM 204 N ILE A 13 -1.022 -9.968 2.466 1.00 10.42 N ATOM 205 CA ILE A 13 -0.920 -9.994 1.000 1.00 11.84 C ATOM 206 C ILE A 13 0.561 -9.693 0.660 1.00 10.55 C ATOM 207 O ILE A 13 1.158 -8.579 0.927 1.00 11.92 O ATOM 208 CB ILE A 13 -1.779 -9.018 0.317 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.307 -9.139 0.811 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.629 -9.149 -1.199 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.100 -7.977 0.212 1.00 16.46 C ATOM 0 H ILE A 13 -0.890 -9.038 2.864 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.256 -10.971 0.651 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.455 -8.012 0.585 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.733 -10.092 0.496 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.357 -9.112 1.899 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.271 -8.420 -1.693 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.591 -8.967 -1.479 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.917 -10.154 -1.508 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.139 -8.041 0.535 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.673 -7.033 0.549 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.054 -8.028 -0.876 1.00 16.46 H new ATOM 223 N THR A 14 1.144 -10.732 -0.026 1.00 9.39 N ATOM 224 CA THR A 14 2.636 -10.651 -0.265 1.00 9.63 C ATOM 225 C THR A 14 2.853 -10.216 -1.721 1.00 11.20 C ATOM 226 O THR A 14 2.277 -10.745 -2.653 1.00 11.63 O ATOM 227 CB THR A 14 3.282 -12.051 -0.094 1.00 10.38 C ATOM 228 OG1 THR A 14 3.108 -12.557 1.195 1.00 16.30 O ATOM 229 CG2 THR A 14 4.805 -12.000 -0.320 1.00 11.66 C ATOM 0 H THR A 14 0.668 -11.556 -0.392 1.00 9.39 H new ATOM 0 HA THR A 14 3.081 -9.952 0.443 1.00 9.63 H new ATOM 0 HB THR A 14 2.787 -12.684 -0.831 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.537 -11.959 1.842 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.225 -12.998 -0.192 1.00 11.66 H new ATOM 0 HG22 THR A 14 5.011 -11.646 -1.330 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.257 -11.321 0.402 1.00 11.66 H new ATOM 237 N LEU A 15 3.620 -9.102 -1.846 1.00 8.29 N ATOM 238 CA LEU A 15 3.800 -8.446 -3.100 1.00 9.03 C ATOM 239 C LEU A 15 5.273 -8.320 -3.370 1.00 8.59 C ATOM 240 O LEU A 15 6.064 -8.117 -2.461 1.00 7.79 O ATOM 241 CB LEU A 15 3.213 -6.995 -3.046 1.00 11.08 C ATOM 242 CG LEU A 15 1.648 -6.814 -2.711 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.218 -5.353 -2.964 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.824 -7.684 -3.688 1.00 15.27 C ATOM 0 H LEU A 15 4.113 -8.663 -1.069 1.00 8.29 H new ATOM 0 HA LEU A 15 3.295 -9.026 -3.873 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.779 -6.435 -2.301 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.403 -6.524 -4.010 1.00 11.08 H new ATOM 0 HG LEU A 15 1.482 -7.095 -1.671 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.158 -5.241 -2.735 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.800 -4.687 -2.327 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.392 -5.098 -4.009 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.238 -7.569 -3.470 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.021 -7.367 -4.712 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.107 -8.730 -3.571 1.00 15.27 H new ATOM 256 N GLU A 16 5.628 -8.563 -4.649 1.00 11.04 N ATOM 257 CA GLU A 16 6.945 -8.452 -5.157 1.00 11.50 C ATOM 258 C GLU A 16 7.071 -7.097 -5.871 1.00 10.13 C ATOM 259 O GLU A 16 6.513 -6.867 -6.974 1.00 9.83 O ATOM 260 CB GLU A 16 7.348 -9.610 -6.142 1.00 17.22 C ATOM 261 CG GLU A 16 8.838 -9.603 -6.737 1.00 23.33 C ATOM 262 CD GLU A 16 9.927 -9.361 -5.677 1.00 26.99 C ATOM 263 OE1 GLU A 16 10.149 -10.200 -4.772 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.652 -8.319 -5.765 1.00 28.86 O ATOM 0 H GLU A 16 4.953 -8.851 -5.357 1.00 11.04 H new ATOM 0 HA GLU A 16 7.629 -8.529 -4.312 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.199 -10.557 -5.624 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.652 -9.593 -6.981 1.00 17.22 H new ATOM 0 HG2 GLU A 16 9.028 -10.557 -7.229 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.910 -8.830 -7.502 1.00 23.33 H new ATOM 271 N VAL A 17 7.876 -6.235 -5.304 1.00 8.99 N ATOM 272 CA VAL A 17 7.983 -4.878 -5.769 1.00 8.85 C ATOM 273 C VAL A 17 9.426 -4.407 -5.809 1.00 8.04 C ATOM 274 O VAL A 17 10.215 -4.603 -4.918 1.00 8.99 O ATOM 275 CB VAL A 17 7.145 -3.909 -4.945 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.638 -4.311 -4.971 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.634 -3.719 -3.500 1.00 10.54 C ATOM 0 H VAL A 17 8.475 -6.455 -4.508 1.00 8.99 H new ATOM 0 HA VAL A 17 7.588 -4.882 -6.785 1.00 8.85 H new ATOM 0 HB VAL A 17 7.268 -2.939 -5.427 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.062 -3.603 -4.375 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.276 -4.299 -5.999 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.521 -5.313 -4.557 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.982 -3.014 -2.985 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.615 -4.677 -2.981 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.653 -3.331 -3.509 1.00 10.54 H new ATOM 287 N GLU A 18 9.907 -3.778 -6.878 1.00 7.29 N ATOM 288 CA GLU A 18 11.130 -3.019 -6.745 1.00 7.08 C ATOM 289 C GLU A 18 11.007 -1.789 -5.851 1.00 6.45 C ATOM 290 O GLU A 18 9.932 -1.141 -5.904 1.00 5.28 O ATOM 291 CB GLU A 18 11.761 -2.578 -8.060 1.00 10.28 C ATOM 292 CG GLU A 18 12.132 -3.743 -9.044 1.00 12.65 C ATOM 293 CD GLU A 18 13.249 -4.600 -8.480 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.377 -4.157 -8.615 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.949 -5.703 -7.990 1.00 18.17 O ATOM 0 H GLU A 18 9.484 -3.780 -7.806 1.00 7.29 H new ATOM 0 HA GLU A 18 11.786 -3.750 -6.272 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.073 -1.901 -8.566 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.664 -2.009 -7.839 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.253 -4.361 -9.228 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.437 -3.328 -10.005 1.00 12.65 H new ATOM 302 N PRO A 19 11.970 -1.343 -4.952 1.00 7.24 N ATOM 303 CA PRO A 19 11.893 -0.097 -4.203 1.00 7.07 C ATOM 304 C PRO A 19 11.575 1.187 -4.969 1.00 6.65 C ATOM 305 O PRO A 19 11.135 2.133 -4.340 1.00 6.37 O ATOM 306 CB PRO A 19 13.201 -0.051 -3.386 1.00 7.61 C ATOM 307 CG PRO A 19 13.876 -1.426 -3.502 1.00 8.16 C ATOM 308 CD PRO A 19 13.153 -2.150 -4.657 1.00 7.49 C ATOM 0 HA PRO A 19 11.001 -0.115 -3.577 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.860 0.731 -3.764 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.992 0.185 -2.343 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.941 -1.323 -3.710 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.786 -1.986 -2.571 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.798 -2.233 -5.532 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.874 -3.164 -4.370 1.00 7.49 H new ATOM 316 N SER A 20 11.795 1.183 -6.266 1.00 6.80 N ATOM 317 CA SER A 20 11.681 2.400 -7.019 1.00 6.28 C ATOM 318 C SER A 20 10.194 2.583 -7.511 1.00 8.45 C ATOM 319 O SER A 20 9.844 3.682 -7.937 1.00 7.26 O ATOM 320 CB SER A 20 12.684 2.399 -8.227 1.00 8.57 C ATOM 321 OG SER A 20 12.561 1.113 -8.813 1.00 11.13 O ATOM 0 H SER A 20 12.050 0.359 -6.810 1.00 6.80 H new ATOM 0 HA SER A 20 11.940 3.243 -6.378 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.438 3.183 -8.943 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.705 2.583 -7.891 1.00 8.57 H new ATOM 0 HG SER A 20 13.165 1.045 -9.582 1.00 11.13 H new ATOM 327 N ASP A 21 9.340 1.555 -7.408 1.00 7.50 N ATOM 328 CA ASP A 21 7.926 1.787 -7.685 1.00 7.70 C ATOM 329 C ASP A 21 7.313 2.736 -6.677 1.00 7.08 C ATOM 330 O ASP A 21 7.567 2.812 -5.454 1.00 8.11 O ATOM 331 CB ASP A 21 7.170 0.429 -7.670 1.00 11.00 C ATOM 332 CG ASP A 21 7.263 -0.281 -9.086 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.341 -0.796 -9.465 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.233 -0.355 -9.799 1.00 18.03 O ATOM 0 H ASP A 21 9.591 0.601 -7.148 1.00 7.50 H new ATOM 0 HA ASP A 21 7.838 2.248 -8.669 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.594 -0.220 -6.904 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.125 0.592 -7.407 1.00 11.00 H new ATOM 339 N THR A 22 6.282 3.500 -7.166 1.00 5.37 N ATOM 340 CA THR A 22 5.343 4.336 -6.371 1.00 6.01 C ATOM 341 C THR A 22 4.198 3.605 -5.790 1.00 8.01 C ATOM 342 O THR A 22 3.733 2.617 -6.329 1.00 8.11 O ATOM 343 CB THR A 22 4.826 5.553 -7.168 1.00 8.92 C ATOM 344 OG1 THR A 22 4.219 5.173 -8.398 1.00 10.22 O ATOM 345 CG2 THR A 22 6.045 6.453 -7.601 1.00 9.65 C ATOM 0 H THR A 22 6.083 3.546 -8.165 1.00 5.37 H new ATOM 0 HA THR A 22 5.952 4.678 -5.534 1.00 6.01 H new ATOM 0 HB THR A 22 4.113 6.059 -6.517 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.905 5.973 -8.869 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.681 7.313 -8.164 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.575 6.799 -6.714 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.723 5.871 -8.225 1.00 9.65 H new ATOM 353 N ILE A 23 3.617 4.149 -4.697 1.00 8.32 N ATOM 354 CA ILE A 23 2.440 3.607 -4.014 1.00 9.92 C ATOM 355 C ILE A 23 1.256 3.443 -4.953 1.00 10.01 C ATOM 356 O ILE A 23 0.452 2.505 -4.822 1.00 8.71 O ATOM 357 CB ILE A 23 2.078 4.491 -2.820 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.356 4.631 -1.844 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.800 3.973 -2.125 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.882 3.375 -1.078 1.00 12.30 C ATOM 0 H ILE A 23 3.970 5.000 -4.260 1.00 8.32 H new ATOM 0 HA ILE A 23 2.692 2.609 -3.654 1.00 9.92 H new ATOM 0 HB ILE A 23 1.833 5.499 -3.154 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.182 5.019 -2.441 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.117 5.391 -1.100 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.560 4.616 -1.278 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.028 3.982 -2.833 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.965 2.955 -1.772 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.744 3.653 -0.471 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.094 2.986 -0.433 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.176 2.608 -1.795 1.00 12.30 H new ATOM 372 N GLU A 24 1.137 4.250 -6.045 1.00 9.54 N ATOM 373 CA GLU A 24 0.021 4.115 -7.060 1.00 11.81 C ATOM 374 C GLU A 24 -0.014 2.749 -7.781 1.00 11.14 C ATOM 375 O GLU A 24 -1.136 2.219 -8.008 1.00 10.62 O ATOM 376 CB GLU A 24 0.233 5.239 -8.127 1.00 19.24 C ATOM 377 CG GLU A 24 -0.969 5.518 -9.059 1.00 27.76 C ATOM 378 CD GLU A 24 -0.785 6.641 -9.953 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.262 6.778 -10.548 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.716 7.501 -9.990 1.00 36.51 O ATOM 0 H GLU A 24 1.792 5.003 -6.256 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.926 4.200 -6.527 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.488 6.163 -7.608 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.092 4.972 -8.743 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.168 4.626 -9.653 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.853 5.697 -8.447 1.00 27.76 H new ATOM 387 N ASN A 25 1.185 2.136 -8.058 1.00 9.43 N ATOM 388 CA ASN A 25 1.414 0.867 -8.614 1.00 10.96 C ATOM 389 C ASN A 25 1.064 -0.159 -7.570 1.00 9.68 C ATOM 390 O ASN A 25 0.378 -1.116 -7.924 1.00 9.33 O ATOM 391 CB ASN A 25 2.852 0.609 -9.132 1.00 16.78 C ATOM 392 CG ASN A 25 3.033 1.393 -10.410 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.859 1.048 -11.551 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.291 2.698 -10.203 1.00 24.70 N ATOM 0 H ASN A 25 2.065 2.612 -7.857 1.00 9.43 H new ATOM 0 HA ASN A 25 0.787 0.802 -9.504 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.587 0.917 -8.388 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.008 -0.455 -9.312 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.331 3.342 -10.993 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.446 3.043 -9.256 1.00 24.70 H new ATOM 401 N VAL A 26 1.417 0.101 -6.299 1.00 6.52 N ATOM 402 CA VAL A 26 0.997 -0.759 -5.187 1.00 5.53 C ATOM 403 C VAL A 26 -0.553 -0.847 -5.144 1.00 4.42 C ATOM 404 O VAL A 26 -1.118 -1.941 -4.998 1.00 3.40 O ATOM 405 CB VAL A 26 1.547 -0.420 -3.834 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.157 -1.497 -2.854 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.098 -0.415 -3.920 1.00 8.12 C ATOM 0 H VAL A 26 1.990 0.898 -6.020 1.00 6.52 H new ATOM 0 HA VAL A 26 1.440 -1.730 -5.408 1.00 5.53 H new ATOM 0 HB VAL A 26 1.162 0.549 -3.516 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.555 -1.254 -1.869 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.070 -1.564 -2.800 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.563 -2.453 -3.184 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.516 -0.170 -2.944 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.449 -1.400 -4.228 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.420 0.329 -4.649 1.00 8.12 H new ATOM 417 N LYS A 27 -1.276 0.311 -5.235 1.00 2.64 N ATOM 418 CA LYS A 27 -2.726 0.423 -5.287 1.00 4.14 C ATOM 419 C LYS A 27 -3.369 -0.275 -6.535 1.00 5.58 C ATOM 420 O LYS A 27 -4.474 -0.932 -6.422 1.00 4.11 O ATOM 421 CB LYS A 27 -3.277 1.793 -5.020 1.00 3.97 C ATOM 422 CG LYS A 27 -2.730 2.363 -3.646 1.00 7.45 C ATOM 423 CD LYS A 27 -3.053 3.863 -3.586 1.00 9.02 C ATOM 424 CE LYS A 27 -3.008 4.397 -2.141 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.715 5.708 -2.092 1.00 15.47 N ATOM 0 H LYS A 27 -0.819 1.222 -5.274 1.00 2.64 H new ATOM 0 HA LYS A 27 -3.051 -0.157 -4.423 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.002 2.465 -5.833 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.366 1.753 -4.994 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.191 1.841 -2.807 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.655 2.202 -3.569 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.341 4.414 -4.200 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.042 4.040 -4.009 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.480 3.688 -1.461 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.975 4.513 -1.813 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.159 6.381 -1.527 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.829 6.077 -3.058 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.651 5.581 -1.657 1.00 15.47 H new ATOM 439 N ALA A 28 -2.738 -0.229 -7.714 1.00 6.61 N ATOM 440 CA ALA A 28 -3.182 -1.038 -8.856 1.00 7.74 C ATOM 441 C ALA A 28 -2.993 -2.547 -8.644 1.00 9.17 C ATOM 442 O ALA A 28 -3.826 -3.343 -9.063 1.00 11.45 O ATOM 443 CB ALA A 28 -2.397 -0.626 -10.088 1.00 7.68 C ATOM 0 H ALA A 28 -1.924 0.356 -7.902 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.250 -0.856 -8.974 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.720 -1.222 -10.942 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.573 0.430 -10.295 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.334 -0.789 -9.913 1.00 7.68 H new ATOM 449 N LYS A 29 -1.913 -2.995 -7.974 1.00 8.96 N ATOM 450 CA LYS A 29 -1.588 -4.407 -7.691 1.00 7.90 C ATOM 451 C LYS A 29 -2.597 -4.999 -6.680 1.00 6.92 C ATOM 452 O LYS A 29 -3.178 -6.064 -6.856 1.00 6.87 O ATOM 453 CB LYS A 29 -0.177 -4.338 -7.152 1.00 10.28 C ATOM 454 CG LYS A 29 0.468 -5.739 -7.045 1.00 14.94 C ATOM 455 CD LYS A 29 1.996 -5.825 -6.739 1.00 19.69 C ATOM 456 CE LYS A 29 2.863 -5.160 -7.871 1.00 22.63 C ATOM 457 NZ LYS A 29 2.765 -6.064 -9.066 1.00 24.98 N ATOM 0 H LYS A 29 -1.213 -2.355 -7.599 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.652 -5.063 -8.559 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.430 -3.708 -7.802 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.186 -3.867 -6.169 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.059 -6.290 -6.266 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.286 -6.262 -7.984 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.203 -5.334 -5.788 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.285 -6.870 -6.628 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.494 -4.162 -8.108 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.899 -5.049 -7.552 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.486 -5.795 -9.765 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.920 -7.049 -8.770 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.820 -5.975 -9.492 1.00 24.98 H new ATOM 471 N ILE A 30 -2.845 -4.270 -5.559 1.00 4.57 N ATOM 472 CA ILE A 30 -3.978 -4.555 -4.650 1.00 5.58 C ATOM 473 C ILE A 30 -5.357 -4.609 -5.285 1.00 7.26 C ATOM 474 O ILE A 30 -6.217 -5.446 -4.951 1.00 9.46 O ATOM 475 CB ILE A 30 -3.982 -3.654 -3.390 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.693 -3.872 -2.538 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.271 -3.776 -2.555 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.458 -5.325 -2.093 1.00 2.00 C ATOM 0 H ILE A 30 -2.271 -3.479 -5.267 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.776 -5.582 -4.346 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.972 -2.623 -3.744 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.831 -3.539 -3.116 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.747 -3.239 -1.652 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.207 -3.118 -1.688 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.128 -3.490 -3.165 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.392 -4.806 -2.221 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.541 -5.382 -1.507 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.299 -5.660 -1.485 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.368 -5.964 -2.971 1.00 2.00 H new ATOM 490 N GLN A 31 -5.661 -3.730 -6.282 1.00 7.06 N ATOM 491 CA GLN A 31 -6.892 -3.885 -7.003 1.00 8.67 C ATOM 492 C GLN A 31 -7.036 -5.184 -7.780 1.00 10.90 C ATOM 493 O GLN A 31 -8.069 -5.802 -7.801 1.00 9.63 O ATOM 494 CB GLN A 31 -7.095 -2.648 -7.831 1.00 9.12 C ATOM 495 CG GLN A 31 -8.374 -2.626 -8.687 1.00 10.76 C ATOM 496 CD GLN A 31 -8.477 -1.346 -9.502 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.412 -0.589 -9.431 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.490 -1.113 -10.486 1.00 14.76 N ATOM 0 H GLN A 31 -5.076 -2.947 -6.573 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.702 -3.984 -6.281 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.109 -1.785 -7.166 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.235 -2.528 -8.490 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.380 -3.486 -9.356 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.247 -2.719 -8.041 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.690 -1.741 -10.564 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.578 -0.317 -11.118 1.00 14.76 H new ATOM 507 N ASP A 32 -5.948 -5.628 -8.365 1.00 10.93 N ATOM 508 CA ASP A 32 -5.942 -6.890 -9.024 1.00 14.01 C ATOM 509 C ASP A 32 -6.218 -8.014 -7.996 1.00 14.04 C ATOM 510 O ASP A 32 -6.986 -8.917 -8.307 1.00 13.39 O ATOM 511 CB ASP A 32 -4.568 -7.020 -9.675 1.00 18.01 C ATOM 512 CG ASP A 32 -4.568 -8.244 -10.533 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.306 -8.308 -11.528 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.755 -9.157 -10.301 1.00 26.29 O ATOM 0 H ASP A 32 -5.061 -5.125 -8.392 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.720 -6.971 -9.783 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.347 -6.137 -10.274 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.792 -7.091 -8.913 1.00 18.01 H new ATOM 519 N LYS A 33 -5.619 -7.982 -6.833 1.00 14.22 N ATOM 520 CA LYS A 33 -5.844 -9.027 -5.836 1.00 14.00 C ATOM 521 C LYS A 33 -7.181 -9.039 -5.107 1.00 12.37 C ATOM 522 O LYS A 33 -7.807 -10.081 -4.896 1.00 12.17 O ATOM 523 CB LYS A 33 -4.756 -8.853 -4.679 1.00 18.62 C ATOM 524 CG LYS A 33 -3.233 -8.885 -5.016 1.00 24.00 C ATOM 525 CD LYS A 33 -2.778 -10.349 -4.901 1.00 27.61 C ATOM 526 CE LYS A 33 -1.350 -10.584 -5.501 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.124 -11.936 -5.919 1.00 30.06 N ATOM 0 H LYS A 33 -4.971 -7.250 -6.542 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.796 -9.945 -6.422 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.957 -7.901 -4.188 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.940 -9.636 -3.944 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.052 -8.503 -6.021 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.672 -8.252 -4.328 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.781 -10.645 -3.852 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.494 -10.990 -5.415 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.208 -9.919 -6.353 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.602 -10.312 -4.757 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.163 -12.024 -6.306 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.229 -12.573 -5.104 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.816 -12.193 -6.651 1.00 30.06 H new ATOM 541 N GLU A 34 -7.647 -7.794 -4.664 1.00 10.11 N ATOM 542 CA GLU A 34 -8.815 -7.673 -3.825 1.00 10.07 C ATOM 543 C GLU A 34 -10.087 -7.177 -4.419 1.00 9.32 C ATOM 544 O GLU A 34 -11.190 -7.324 -3.874 1.00 11.61 O ATOM 545 CB GLU A 34 -8.513 -6.849 -2.582 1.00 14.77 C ATOM 546 CG GLU A 34 -7.329 -7.418 -1.756 1.00 18.75 C ATOM 547 CD GLU A 34 -7.585 -8.740 -1.042 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.336 -8.781 -0.065 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.036 -9.831 -1.400 1.00 25.19 O ATOM 0 H GLU A 34 -7.204 -6.906 -4.898 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.019 -8.722 -3.608 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.285 -5.825 -2.877 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.403 -6.809 -1.953 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.476 -7.547 -2.423 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.042 -6.676 -1.011 1.00 18.75 H new ATOM 556 N GLY A 35 -10.032 -6.459 -5.555 1.00 7.22 N ATOM 557 CA GLY A 35 -11.082 -5.691 -6.210 1.00 6.29 C ATOM 558 C GLY A 35 -11.414 -4.337 -5.612 1.00 6.93 C ATOM 559 O GLY A 35 -12.548 -3.855 -5.806 1.00 7.41 O ATOM 0 H GLY A 35 -9.160 -6.403 -6.082 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.794 -5.541 -7.251 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.991 -6.293 -6.214 1.00 6.29 H new ATOM 563 N ILE A 36 -10.425 -3.704 -4.911 1.00 5.86 N ATOM 564 CA ILE A 36 -10.636 -2.473 -4.207 1.00 6.07 C ATOM 565 C ILE A 36 -10.119 -1.366 -5.099 1.00 6.36 C ATOM 566 O ILE A 36 -8.918 -1.351 -5.380 1.00 6.18 O ATOM 567 CB ILE A 36 -9.926 -2.401 -2.853 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.160 -3.651 -1.994 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.314 -1.075 -2.164 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.349 -3.742 -0.680 1.00 9.49 C ATOM 0 H ILE A 36 -9.472 -4.061 -4.840 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.700 -2.384 -3.988 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.847 -2.398 -3.004 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.220 -3.702 -1.746 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.932 -4.529 -2.598 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.816 -1.008 -1.197 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.007 -0.237 -2.789 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.394 -1.043 -2.019 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.600 -4.667 -0.161 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.283 -3.731 -0.909 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.592 -2.892 -0.043 1.00 9.49 H new ATOM 582 N PRO A 37 -10.916 -0.420 -5.560 1.00 8.65 N ATOM 583 CA PRO A 37 -10.440 0.737 -6.230 1.00 9.18 C ATOM 584 C PRO A 37 -9.218 1.515 -5.619 1.00 9.85 C ATOM 585 O PRO A 37 -9.326 1.725 -4.421 1.00 8.51 O ATOM 586 CB PRO A 37 -11.679 1.684 -6.284 1.00 11.42 C ATOM 587 CG PRO A 37 -12.854 0.732 -6.402 1.00 9.27 C ATOM 588 CD PRO A 37 -12.415 -0.500 -5.598 1.00 8.33 C ATOM 0 HA PRO A 37 -10.033 0.406 -7.185 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.751 2.300 -5.388 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.627 2.363 -7.135 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.765 1.170 -5.995 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.059 0.478 -7.442 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.837 -0.487 -4.593 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.750 -1.422 -6.073 1.00 8.33 H new ATOM 596 N PRO A 38 -8.195 1.960 -6.312 1.00 8.71 N ATOM 597 CA PRO A 38 -7.074 2.762 -5.707 1.00 9.08 C ATOM 598 C PRO A 38 -7.492 3.981 -4.929 1.00 9.28 C ATOM 599 O PRO A 38 -6.724 4.393 -4.077 1.00 6.50 O ATOM 600 CB PRO A 38 -6.194 3.166 -6.897 1.00 10.31 C ATOM 601 CG PRO A 38 -6.437 2.086 -7.930 1.00 10.81 C ATOM 602 CD PRO A 38 -7.872 1.604 -7.655 1.00 12.00 C ATOM 0 HA PRO A 38 -6.567 2.151 -4.960 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.469 4.149 -7.278 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.142 3.216 -6.614 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.337 2.476 -8.943 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.719 1.272 -7.829 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.571 2.065 -8.352 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.947 0.526 -7.794 1.00 12.00 H new ATOM 610 N ASP A 39 -8.637 4.577 -5.301 1.00 11.20 N ATOM 611 CA ASP A 39 -9.142 5.777 -4.626 1.00 14.96 C ATOM 612 C ASP A 39 -9.756 5.399 -3.288 1.00 13.99 C ATOM 613 O ASP A 39 -10.058 6.287 -2.548 1.00 13.75 O ATOM 614 CB ASP A 39 -10.180 6.551 -5.450 1.00 24.16 C ATOM 615 CG ASP A 39 -9.451 7.185 -6.631 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.465 7.918 -6.401 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.875 7.018 -7.787 1.00 35.55 O ATOM 0 H ASP A 39 -9.227 4.246 -6.064 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.283 6.434 -4.490 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.967 5.883 -5.800 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.660 7.317 -4.840 1.00 24.16 H new ATOM 622 N GLN A 40 -9.957 4.106 -3.005 1.00 11.60 N ATOM 623 CA GLN A 40 -10.473 3.538 -1.766 1.00 10.76 C ATOM 624 C GLN A 40 -9.354 2.872 -0.941 1.00 8.01 C ATOM 625 O GLN A 40 -9.617 2.245 0.054 1.00 8.96 O ATOM 626 CB GLN A 40 -11.622 2.456 -1.955 1.00 11.14 C ATOM 627 CG GLN A 40 -13.008 3.149 -1.952 1.00 14.85 C ATOM 628 CD GLN A 40 -14.121 2.146 -1.932 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.537 1.691 -0.867 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.654 1.846 -3.125 1.00 18.16 N ATOM 0 H GLN A 40 -9.746 3.381 -3.691 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.898 4.399 -1.250 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.477 1.919 -2.892 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.573 1.718 -1.154 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.088 3.801 -1.082 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.102 3.782 -2.835 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.265 2.255 -3.975 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.448 1.209 -3.183 1.00 18.16 H new ATOM 639 N GLN A 41 -8.080 2.989 -1.423 1.00 6.52 N ATOM 640 CA GLN A 41 -6.997 2.372 -0.714 1.00 3.87 C ATOM 641 C GLN A 41 -6.188 3.473 -0.075 1.00 4.79 C ATOM 642 O GLN A 41 -5.655 4.364 -0.717 1.00 6.34 O ATOM 643 CB GLN A 41 -6.068 1.597 -1.634 1.00 4.20 C ATOM 644 CG GLN A 41 -6.819 0.369 -2.229 1.00 3.20 C ATOM 645 CD GLN A 41 -5.878 -0.395 -3.130 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.706 -0.575 -2.864 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.319 -0.750 -4.383 1.00 7.13 N ATOM 0 H GLN A 41 -7.818 3.492 -2.271 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.418 1.675 0.011 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.715 2.243 -2.438 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.189 1.265 -1.082 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.179 -0.276 -1.428 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.693 0.698 -2.791 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.297 -0.612 -4.638 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.668 -1.152 -5.058 1.00 7.13 H new ATOM 656 N ARG A 42 -5.973 3.444 1.299 1.00 5.73 N ATOM 657 CA ARG A 42 -4.880 4.152 1.898 1.00 6.97 C ATOM 658 C ARG A 42 -4.006 3.038 2.461 1.00 7.15 C ATOM 659 O ARG A 42 -4.461 1.922 2.794 1.00 7.33 O ATOM 660 CB ARG A 42 -5.218 5.308 2.861 1.00 13.23 C ATOM 661 CG ARG A 42 -5.465 6.678 2.115 1.00 21.27 C ATOM 662 CD ARG A 42 -5.426 7.845 3.114 1.00 26.14 C ATOM 663 NE ARG A 42 -5.456 9.145 2.427 1.00 32.26 N ATOM 664 CZ ARG A 42 -5.534 10.257 3.128 1.00 34.32 C ATOM 665 NH1 ARG A 42 -5.610 10.409 4.475 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.769 11.375 2.450 1.00 36.39 N ATOM 0 H ARG A 42 -6.559 2.933 1.959 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.357 4.761 1.160 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.107 5.047 3.435 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.403 5.430 3.574 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.706 6.823 1.346 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.430 6.655 1.609 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.275 7.772 3.794 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.524 7.775 3.722 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.416 9.185 1.409 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -5.611 9.589 5.082 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -5.666 11.343 4.880 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.879 11.343 1.436 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -5.839 12.265 2.943 1.00 36.39 H new ATOM 680 N LEU A 43 -2.750 3.376 2.590 1.00 4.65 N ATOM 681 CA LEU A 43 -1.756 2.549 3.312 1.00 3.51 C ATOM 682 C LEU A 43 -1.184 3.330 4.495 1.00 5.56 C ATOM 683 O LEU A 43 -0.812 4.472 4.258 1.00 4.19 O ATOM 684 CB LEU A 43 -0.580 2.008 2.503 1.00 3.74 C ATOM 685 CG LEU A 43 -0.938 0.942 1.426 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.377 0.498 0.790 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.459 -0.310 2.087 1.00 6.41 C ATOM 0 H LEU A 43 -2.362 4.236 2.202 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.335 1.675 3.610 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.086 2.845 2.010 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.143 1.573 3.193 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.664 1.366 0.732 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.176 -0.252 0.025 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.869 1.357 0.335 1.00 9.55 H new ATOM 0 HD13 LEU A 43 1.026 0.072 1.555 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.706 -1.048 1.324 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.696 -0.716 2.751 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.352 -0.072 2.664 1.00 6.41 H new ATOM 699 N ILE A 44 -1.040 2.641 5.673 1.00 4.58 N ATOM 700 CA ILE A 44 -0.319 3.156 6.846 1.00 5.55 C ATOM 701 C ILE A 44 0.833 2.207 7.139 1.00 5.46 C ATOM 702 O ILE A 44 0.763 0.983 7.223 1.00 6.04 O ATOM 703 CB ILE A 44 -1.252 3.344 8.047 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.052 4.585 7.781 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.373 3.535 9.316 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.110 4.953 8.802 1.00 13.90 C ATOM 0 H ILE A 44 -1.430 1.710 5.817 1.00 4.58 H new ATOM 0 HA ILE A 44 0.080 4.149 6.638 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.913 2.490 8.197 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.360 5.422 7.694 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.540 4.473 6.813 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.015 3.671 10.186 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.253 2.654 9.461 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.260 4.414 9.191 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.614 5.868 8.490 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.838 4.146 8.878 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.640 5.110 9.773 1.00 13.90 H new ATOM 718 N PHE A 45 2.056 2.859 7.313 1.00 6.75 N ATOM 719 CA PHE A 45 3.289 2.187 7.651 1.00 4.70 C ATOM 720 C PHE A 45 3.703 2.796 8.956 1.00 6.34 C ATOM 721 O PHE A 45 4.122 3.966 9.028 1.00 5.45 O ATOM 722 CB PHE A 45 4.312 2.354 6.512 1.00 5.51 C ATOM 723 CG PHE A 45 5.654 1.670 6.689 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.785 0.241 6.840 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.821 2.461 6.740 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.070 -0.273 7.051 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.121 1.913 6.977 1.00 6.64 C ATOM 728 CZ PHE A 45 8.191 0.547 7.082 1.00 6.84 C ATOM 0 H PHE A 45 2.162 3.868 7.212 1.00 6.75 H new ATOM 0 HA PHE A 45 3.193 1.107 7.764 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.860 1.981 5.593 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.491 3.420 6.370 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.923 -0.408 6.792 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.729 3.527 6.594 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.193 -1.336 7.194 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.997 2.539 7.068 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.162 0.088 7.194 1.00 6.84 H new ATOM 738 N ALA A 46 3.661 2.083 10.092 1.00 6.53 N ATOM 739 CA ALA A 46 4.105 2.564 11.451 1.00 7.15 C ATOM 740 C ALA A 46 3.349 3.813 11.930 1.00 9.00 C ATOM 741 O ALA A 46 3.795 4.772 12.538 1.00 11.15 O ATOM 742 CB ALA A 46 5.597 2.807 11.419 1.00 8.99 C ATOM 0 H ALA A 46 3.310 1.125 10.113 1.00 6.53 H new ATOM 0 HA ALA A 46 3.867 1.786 12.176 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.930 3.155 12.397 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.112 1.879 11.170 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.827 3.562 10.667 1.00 8.99 H new ATOM 748 N GLY A 47 2.016 3.838 11.683 1.00 9.35 N ATOM 749 CA GLY A 47 1.066 4.872 12.048 1.00 11.68 C ATOM 750 C GLY A 47 1.231 6.195 11.326 1.00 11.14 C ATOM 751 O GLY A 47 0.811 7.193 11.851 1.00 13.93 O ATOM 0 H GLY A 47 1.562 3.071 11.186 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.059 4.499 11.860 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.145 5.051 13.120 1.00 11.68 H new ATOM 755 N LYS A 48 1.941 6.172 10.207 1.00 10.47 N ATOM 756 CA LYS A 48 2.131 7.311 9.298 1.00 8.82 C ATOM 757 C LYS A 48 1.556 6.927 7.967 1.00 7.68 C ATOM 758 O LYS A 48 1.865 5.873 7.495 1.00 6.47 O ATOM 759 CB LYS A 48 3.591 7.764 9.092 1.00 9.74 C ATOM 760 CG LYS A 48 4.299 8.256 10.362 1.00 14.14 C ATOM 761 CD LYS A 48 5.568 9.089 10.110 1.00 16.32 C ATOM 762 CE LYS A 48 6.664 8.599 9.156 1.00 20.04 C ATOM 763 NZ LYS A 48 7.768 9.569 9.132 1.00 23.92 N ATOM 0 H LYS A 48 2.422 5.331 9.888 1.00 10.47 H new ATOM 0 HA LYS A 48 1.631 8.161 9.762 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.159 6.932 8.676 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.607 8.564 8.351 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.598 8.854 10.944 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.563 7.392 10.972 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.242 10.063 9.746 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.039 9.252 11.079 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.030 7.624 9.477 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.257 8.472 8.153 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.510 9.235 8.484 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.413 10.491 8.806 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.163 9.669 10.089 1.00 23.92 H new ATOM 777 N GLN A 49 0.622 7.688 7.379 1.00 8.89 N ATOM 778 CA GLN A 49 0.093 7.563 6.079 1.00 7.18 C ATOM 779 C GLN A 49 1.083 7.691 4.959 1.00 8.23 C ATOM 780 O GLN A 49 2.120 8.387 5.079 1.00 9.70 O ATOM 781 CB GLN A 49 -1.158 8.451 5.975 1.00 11.67 C ATOM 782 CG GLN A 49 -0.905 9.980 5.596 1.00 15.82 C ATOM 783 CD GLN A 49 -2.169 10.794 5.167 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.449 10.852 3.975 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.991 11.351 6.115 1.00 20.67 N ATOM 0 H GLN A 49 0.200 8.471 7.878 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.213 6.527 5.930 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.824 8.018 5.229 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.683 8.417 6.930 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -0.450 10.477 6.453 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -0.179 10.018 4.784 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.743 11.293 7.103 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.850 11.822 5.832 1.00 20.67 H new ATOM 794 N LEU A 50 0.832 7.000 3.763 1.00 6.51 N ATOM 795 CA LEU A 50 1.640 7.224 2.595 1.00 7.41 C ATOM 796 C LEU A 50 0.900 7.934 1.523 1.00 8.27 C ATOM 797 O LEU A 50 -0.334 7.988 1.548 1.00 8.34 O ATOM 798 CB LEU A 50 2.223 5.861 2.035 1.00 7.13 C ATOM 799 CG LEU A 50 2.908 5.025 3.128 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.276 3.578 2.726 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.127 5.722 3.574 1.00 9.11 C ATOM 0 H LEU A 50 0.086 6.315 3.641 1.00 6.51 H new ATOM 0 HA LEU A 50 2.465 7.864 2.909 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.416 5.280 1.589 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.939 6.074 1.241 1.00 7.13 H new ATOM 0 HG LEU A 50 2.170 4.928 3.924 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.753 3.077 3.568 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.372 3.037 2.447 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.963 3.599 1.880 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.619 5.135 4.350 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.804 5.847 2.729 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.861 6.701 3.974 1.00 9.11 H new ATOM 813 N GLU A 51 1.622 8.523 0.527 1.00 9.43 N ATOM 814 CA GLU A 51 0.997 9.275 -0.578 1.00 11.90 C ATOM 815 C GLU A 51 1.266 8.613 -1.933 1.00 11.49 C ATOM 816 O GLU A 51 2.363 8.121 -2.209 1.00 9.88 O ATOM 817 CB GLU A 51 1.465 10.743 -0.664 1.00 16.56 C ATOM 818 CG GLU A 51 0.957 11.553 0.512 1.00 26.06 C ATOM 819 CD GLU A 51 1.280 13.003 0.436 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.343 13.435 0.957 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.428 13.805 -0.058 1.00 32.13 O ATOM 0 H GLU A 51 2.640 8.486 0.476 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.069 9.264 -0.352 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.554 10.779 -0.690 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.110 11.186 -1.594 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.125 11.436 0.580 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.380 11.145 1.430 1.00 26.06 H new ATOM 828 N ASP A 52 0.294 8.750 -2.905 1.00 12.71 N ATOM 829 CA ASP A 52 0.288 7.961 -4.105 1.00 16.56 C ATOM 830 C ASP A 52 1.496 7.946 -5.021 1.00 15.83 C ATOM 831 O ASP A 52 1.987 6.936 -5.504 1.00 17.21 O ATOM 832 CB ASP A 52 -1.034 8.222 -4.904 1.00 21.05 C ATOM 833 CG ASP A 52 -2.282 7.964 -4.084 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.463 8.637 -3.079 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.068 7.036 -4.294 1.00 28.37 O ATOM 0 H ASP A 52 -0.478 9.413 -2.840 1.00 12.71 H new ATOM 0 HA ASP A 52 0.350 6.949 -3.706 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.043 9.254 -5.254 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.049 7.585 -5.789 1.00 21.05 H new ATOM 840 N GLY A 53 2.077 9.159 -5.171 1.00 15.00 N ATOM 841 CA GLY A 53 3.157 9.492 -6.090 1.00 11.77 C ATOM 842 C GLY A 53 4.502 9.328 -5.581 1.00 11.10 C ATOM 843 O GLY A 53 5.425 9.595 -6.365 1.00 11.25 O ATOM 0 H GLY A 53 1.780 9.964 -4.619 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.051 8.875 -6.982 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.033 10.529 -6.403 1.00 11.77 H new ATOM 847 N ARG A 54 4.563 8.988 -4.319 1.00 8.53 N ATOM 848 CA ARG A 54 5.857 8.790 -3.743 1.00 9.05 C ATOM 849 C ARG A 54 6.269 7.313 -3.925 1.00 8.96 C ATOM 850 O ARG A 54 5.419 6.438 -4.035 1.00 11.60 O ATOM 851 CB ARG A 54 5.840 9.002 -2.222 1.00 7.97 C ATOM 852 CG ARG A 54 5.844 10.436 -1.830 1.00 9.62 C ATOM 853 CD ARG A 54 7.269 11.130 -1.797 1.00 12.20 C ATOM 854 NE ARG A 54 7.050 12.549 -1.417 1.00 18.23 N ATOM 855 CZ ARG A 54 7.992 13.473 -1.079 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.289 13.220 -1.192 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.675 14.711 -0.687 1.00 23.38 N ATOM 0 H ARG A 54 3.766 8.848 -3.697 1.00 8.53 H new ATOM 0 HA ARG A 54 6.530 9.495 -4.230 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.956 8.520 -1.805 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.708 8.510 -1.783 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.207 10.986 -2.523 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.392 10.526 -0.842 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.923 10.635 -1.079 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.754 11.062 -2.771 1.00 12.20 H new ATOM 0 HE ARG A 54 6.081 12.869 -1.408 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.604 12.314 -1.540 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.972 13.931 -0.931 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.697 14.994 -0.632 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.412 15.373 -0.442 1.00 23.38 H new ATOM 871 N THR A 55 7.589 7.112 -4.106 1.00 9.05 N ATOM 872 CA THR A 55 8.233 5.771 -4.143 1.00 9.03 C ATOM 873 C THR A 55 8.477 5.179 -2.730 1.00 8.15 C ATOM 874 O THR A 55 8.674 5.887 -1.765 1.00 5.91 O ATOM 875 CB THR A 55 9.551 5.623 -4.935 1.00 11.15 C ATOM 876 OG1 THR A 55 10.678 6.077 -4.193 1.00 11.95 O ATOM 877 CG2 THR A 55 9.475 6.478 -6.170 1.00 11.71 C ATOM 0 H THR A 55 8.250 7.879 -4.232 1.00 9.05 H new ATOM 0 HA THR A 55 7.476 5.216 -4.697 1.00 9.03 H new ATOM 0 HB THR A 55 9.672 4.564 -5.164 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.380 5.394 -4.214 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.401 6.381 -6.737 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.636 6.154 -6.786 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.333 7.520 -5.883 1.00 11.71 H new ATOM 885 N LEU A 56 8.500 3.802 -2.687 1.00 6.91 N ATOM 886 CA LEU A 56 8.868 2.982 -1.489 1.00 8.29 C ATOM 887 C LEU A 56 10.252 3.374 -0.975 1.00 8.05 C ATOM 888 O LEU A 56 10.445 3.504 0.211 1.00 10.17 O ATOM 889 CB LEU A 56 8.721 1.521 -1.815 1.00 6.60 C ATOM 890 CG LEU A 56 7.296 1.113 -2.178 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.413 0.102 -3.334 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.525 0.598 -0.893 1.00 8.64 C ATOM 0 H LEU A 56 8.259 3.230 -3.497 1.00 6.91 H new ATOM 0 HA LEU A 56 8.185 3.185 -0.664 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.383 1.275 -2.646 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.051 0.932 -0.959 1.00 6.60 H new ATOM 0 HG LEU A 56 6.686 1.946 -2.526 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.417 -0.224 -3.634 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.911 0.574 -4.181 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.994 -0.760 -3.006 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.510 0.311 -1.168 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.046 -0.264 -0.477 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.488 1.393 -0.148 1.00 8.64 H new ATOM 904 N SER A 57 11.271 3.479 -1.801 1.00 8.92 N ATOM 905 CA SER A 57 12.614 3.907 -1.416 1.00 9.00 C ATOM 906 C SER A 57 12.648 5.285 -0.816 1.00 9.44 C ATOM 907 O SER A 57 13.441 5.449 0.117 1.00 10.91 O ATOM 908 CB SER A 57 13.486 3.905 -2.706 1.00 10.32 C ATOM 909 OG SER A 57 13.104 4.680 -3.839 1.00 13.59 O ATOM 0 H SER A 57 11.192 3.263 -2.795 1.00 8.92 H new ATOM 0 HA SER A 57 12.984 3.222 -0.653 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.487 4.228 -2.418 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.568 2.870 -3.037 1.00 10.32 H new ATOM 0 HG SER A 57 13.764 4.561 -4.554 1.00 13.59 H new ATOM 915 N ASP A 58 11.843 6.287 -1.215 1.00 9.11 N ATOM 916 CA ASP A 58 11.762 7.578 -0.656 1.00 7.91 C ATOM 917 C ASP A 58 11.412 7.462 0.816 1.00 9.12 C ATOM 918 O ASP A 58 12.072 8.074 1.712 1.00 8.61 O ATOM 919 CB ASP A 58 10.712 8.464 -1.351 1.00 8.41 C ATOM 920 CG ASP A 58 10.801 9.959 -1.055 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.425 10.460 -0.092 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.325 10.616 -2.064 1.00 11.70 O ATOM 0 H ASP A 58 11.199 6.169 -1.997 1.00 9.11 H new ATOM 0 HA ASP A 58 12.734 8.052 -0.795 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.799 8.321 -2.428 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.721 8.114 -1.062 1.00 8.41 H new ATOM 927 N TYR A 59 10.397 6.675 1.135 1.00 7.97 N ATOM 928 CA TYR A 59 9.951 6.380 2.507 1.00 8.45 C ATOM 929 C TYR A 59 10.881 5.453 3.343 1.00 10.98 C ATOM 930 O TYR A 59 10.562 5.150 4.448 1.00 12.95 O ATOM 931 CB TYR A 59 8.554 5.704 2.436 1.00 7.94 C ATOM 932 CG TYR A 59 7.495 6.672 1.981 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.228 7.786 2.846 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.769 6.428 0.823 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.141 8.638 2.499 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.741 7.291 0.474 1.00 6.52 C ATOM 937 CZ TYR A 59 5.440 8.413 1.266 1.00 6.76 C ATOM 938 OH TYR A 59 4.387 9.230 1.005 1.00 7.63 O ATOM 0 H TYR A 59 9.834 6.202 0.428 1.00 7.97 H new ATOM 0 HA TYR A 59 9.950 7.343 3.018 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.593 4.857 1.751 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.290 5.309 3.417 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.828 7.971 3.725 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.002 5.576 0.201 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.847 9.444 3.155 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.164 7.099 -0.418 1.00 6.52 H new ATOM 0 HH TYR A 59 4.541 10.104 1.420 1.00 7.63 H new ATOM 948 N ASN A 60 12.003 4.908 2.710 1.00 12.38 N ATOM 949 CA ASN A 60 12.956 4.020 3.343 1.00 13.94 C ATOM 950 C ASN A 60 12.228 2.784 3.817 1.00 14.16 C ATOM 951 O ASN A 60 12.516 2.222 4.910 1.00 14.26 O ATOM 952 CB ASN A 60 13.811 4.688 4.425 1.00 19.23 C ATOM 953 CG ASN A 60 14.613 5.899 3.868 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.528 7.009 4.396 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.333 5.703 2.745 1.00 24.09 N ATOM 0 H ASN A 60 12.230 5.105 1.735 1.00 12.38 H new ATOM 0 HA ASN A 60 13.698 3.726 2.600 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.169 5.022 5.240 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.502 3.957 4.844 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.825 6.485 2.311 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.386 4.773 2.329 1.00 24.09 H new ATOM 962 N ILE A 61 11.338 2.276 2.967 1.00 11.08 N ATOM 963 CA ILE A 61 10.622 0.993 3.218 1.00 11.78 C ATOM 964 C ILE A 61 11.589 -0.110 2.833 1.00 13.74 C ATOM 965 O ILE A 61 12.524 0.091 2.025 1.00 14.60 O ATOM 966 CB ILE A 61 9.284 1.012 2.441 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.306 1.985 3.150 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.572 -0.421 2.447 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.072 2.339 2.313 1.00 11.42 C ATOM 0 H ILE A 61 11.083 2.725 2.087 1.00 11.08 H new ATOM 0 HA ILE A 61 10.337 0.829 4.257 1.00 11.78 H new ATOM 0 HB ILE A 61 9.508 1.310 1.417 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.981 1.538 4.089 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.839 2.902 3.401 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.636 -0.365 1.891 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.228 -1.155 1.980 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.366 -0.721 3.475 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.435 3.023 2.875 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.387 2.816 1.385 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.515 1.431 2.084 1.00 11.42 H new ATOM 981 N GLN A 62 11.522 -1.243 3.548 1.00 13.97 N ATOM 982 CA GLN A 62 12.641 -2.160 3.616 1.00 15.52 C ATOM 983 C GLN A 62 12.039 -3.495 3.201 1.00 13.94 C ATOM 984 O GLN A 62 10.856 -3.595 2.902 1.00 12.15 O ATOM 985 CB GLN A 62 13.240 -2.243 5.107 1.00 19.53 C ATOM 986 CG GLN A 62 14.195 -1.061 5.510 1.00 26.38 C ATOM 987 CD GLN A 62 14.444 -0.922 7.005 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.263 0.176 7.562 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.975 -1.945 7.705 1.00 32.71 N ATOM 0 H GLN A 62 10.703 -1.535 4.081 1.00 13.97 H new ATOM 0 HA GLN A 62 13.472 -1.851 2.982 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.411 -2.276 5.813 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.785 -3.181 5.211 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.153 -1.199 5.008 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.772 -0.128 5.138 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.126 -2.847 7.254 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.226 -1.816 8.685 1.00 32.71 H new ATOM 998 N LYS A 63 12.858 -4.575 3.169 1.00 11.73 N ATOM 999 CA LYS A 63 12.480 -5.920 2.940 1.00 11.97 C ATOM 1000 C LYS A 63 11.593 -6.590 3.956 1.00 10.41 C ATOM 1001 O LYS A 63 11.921 -6.592 5.113 1.00 9.59 O ATOM 1002 CB LYS A 63 13.804 -6.724 2.686 1.00 13.73 C ATOM 1003 CG LYS A 63 13.583 -8.209 2.218 1.00 16.98 C ATOM 1004 CD LYS A 63 14.891 -8.999 1.997 1.00 20.19 C ATOM 1005 CE LYS A 63 15.733 -9.314 3.247 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.934 -9.931 4.315 1.00 25.97 N ATOM 0 H LYS A 63 13.863 -4.482 3.317 1.00 11.73 H new ATOM 0 HA LYS A 63 11.813 -5.911 2.078 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.393 -6.202 1.932 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.393 -6.729 3.603 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.979 -8.728 2.962 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.012 -8.205 1.290 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.640 -9.942 1.510 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.514 -8.437 1.301 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.549 -9.983 2.974 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.185 -8.395 3.619 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.555 -10.187 5.109 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.213 -9.257 4.642 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.468 -10.786 3.950 1.00 25.97 H new ATOM 1020 N GLU A 64 10.469 -7.158 3.459 1.00 10.04 N ATOM 1021 CA GLU A 64 9.420 -7.758 4.246 1.00 10.94 C ATOM 1022 C GLU A 64 8.732 -6.800 5.171 1.00 9.74 C ATOM 1023 O GLU A 64 8.210 -7.168 6.224 1.00 9.42 O ATOM 1024 CB GLU A 64 9.920 -9.040 4.989 1.00 18.31 C ATOM 1025 CG GLU A 64 10.444 -10.133 4.024 1.00 24.16 C ATOM 1026 CD GLU A 64 10.933 -11.338 4.710 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.507 -11.171 5.845 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.764 -12.492 4.230 1.00 31.72 O ATOM 0 H GLU A 64 10.282 -7.201 2.457 1.00 10.04 H new ATOM 0 HA GLU A 64 8.654 -8.065 3.534 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.714 -8.765 5.683 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.104 -9.450 5.585 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.645 -10.414 3.339 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.250 -9.717 3.420 1.00 24.16 H new ATOM 1035 N SER A 65 8.764 -5.481 4.789 1.00 6.85 N ATOM 1036 CA SER A 65 8.005 -4.435 5.519 1.00 6.90 C ATOM 1037 C SER A 65 6.483 -4.713 5.494 1.00 4.72 C ATOM 1038 O SER A 65 5.886 -4.969 4.436 1.00 3.91 O ATOM 1039 CB SER A 65 8.195 -3.039 4.951 1.00 7.28 C ATOM 1040 OG SER A 65 9.482 -2.509 5.276 1.00 10.56 O ATOM 0 H SER A 65 9.300 -5.133 3.994 1.00 6.85 H new ATOM 0 HA SER A 65 8.404 -4.475 6.533 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.075 -3.067 3.868 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.420 -2.379 5.340 1.00 7.28 H new ATOM 0 HG SER A 65 9.376 -1.727 5.857 1.00 10.56 H new ATOM 1046 N THR A 66 5.799 -4.539 6.630 1.00 4.48 N ATOM 1047 CA THR A 66 4.355 -4.631 6.719 1.00 3.80 C ATOM 1048 C THR A 66 3.629 -3.345 6.646 1.00 4.60 C ATOM 1049 O THR A 66 3.777 -2.486 7.537 1.00 5.33 O ATOM 1050 CB THR A 66 3.840 -5.401 7.917 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.457 -6.718 8.010 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.324 -5.668 7.891 1.00 3.40 C ATOM 0 H THR A 66 6.248 -4.328 7.521 1.00 4.48 H new ATOM 0 HA THR A 66 4.135 -5.196 5.813 1.00 3.80 H new ATOM 0 HB THR A 66 4.091 -4.757 8.760 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.105 -7.189 8.794 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.037 -6.224 8.784 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.788 -4.719 7.866 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.072 -6.250 7.005 1.00 3.40 H new ATOM 1060 N LEU A 67 2.738 -3.189 5.643 1.00 4.17 N ATOM 1061 CA LEU A 67 1.974 -2.004 5.461 1.00 3.85 C ATOM 1062 C LEU A 67 0.478 -2.233 5.703 1.00 3.80 C ATOM 1063 O LEU A 67 -0.046 -3.303 5.450 1.00 5.54 O ATOM 1064 CB LEU A 67 2.233 -1.417 4.014 1.00 7.18 C ATOM 1065 CG LEU A 67 3.749 -1.184 3.766 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.434 -2.345 3.074 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.852 0.008 2.785 1.00 11.66 C ATOM 0 H LEU A 67 2.550 -3.909 4.946 1.00 4.17 H new ATOM 0 HA LEU A 67 2.300 -1.278 6.206 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.840 -2.104 3.264 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.694 -0.477 3.898 1.00 7.18 H new ATOM 0 HG LEU A 67 4.225 -1.032 4.735 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.490 -2.113 2.933 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.338 -3.242 3.686 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.968 -2.517 2.104 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.901 0.217 2.575 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.338 -0.240 1.856 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.390 0.888 3.232 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.259 -1.370 6.386 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.609 -1.733 6.782 1.00 4.17 C ATOM 1081 C HIS A 68 -2.628 -1.017 5.938 1.00 5.32 C ATOM 1082 O HIS A 68 -2.651 0.195 5.954 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.705 -1.295 8.252 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.571 -1.799 9.109 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.625 -1.230 9.344 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.590 -3.026 9.630 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.302 -2.184 10.046 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.574 -3.245 10.281 1.00 16.30 N ATOM 0 H HIS A 68 0.044 -0.439 6.671 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.808 -2.797 6.653 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.727 -0.206 8.297 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.648 -1.650 8.667 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.949 -0.304 9.064 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.404 -3.731 9.546 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.326 -2.075 10.372 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.515 -1.814 5.244 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.449 -1.312 4.251 1.00 3.97 C ATOM 1098 C LEU A 69 -5.685 -0.808 4.878 1.00 5.07 C ATOM 1099 O LEU A 69 -6.468 -1.507 5.552 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.671 -2.496 3.324 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.614 -2.167 2.086 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.965 -1.341 0.997 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.230 -3.488 1.540 1.00 9.96 C ATOM 0 H LEU A 69 -3.576 -2.823 5.383 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.073 -0.449 3.701 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.706 -2.842 2.953 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.107 -3.316 3.894 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.409 -1.520 2.457 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.683 -1.167 0.196 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.642 -0.385 1.409 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.101 -1.875 0.601 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.877 -3.264 0.691 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.431 -4.157 1.221 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.814 -3.969 2.325 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.799 0.465 4.726 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.889 1.287 5.248 1.00 6.26 C ATOM 1117 C VAL A 70 -7.914 1.450 4.149 1.00 9.22 C ATOM 1118 O VAL A 70 -7.616 1.318 2.984 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.290 2.564 5.791 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.259 3.484 6.535 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.121 2.284 6.706 1.00 8.54 C ATOM 0 H VAL A 70 -5.109 1.011 4.210 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.424 0.837 6.084 1.00 6.26 H new ATOM 0 HB VAL A 70 -5.975 3.091 4.890 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.726 4.369 6.882 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.063 3.784 5.864 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -7.679 2.955 7.390 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -4.716 3.225 7.077 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.455 1.676 7.547 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.348 1.748 6.155 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.254 1.778 4.452 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.273 1.961 3.458 1.00 16.06 C ATOM 1133 C LEU A 71 -10.595 3.489 3.355 1.00 18.09 C ATOM 1134 O LEU A 71 -10.997 4.131 4.316 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.502 1.066 3.833 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.702 0.978 2.845 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.613 2.201 2.661 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.353 0.314 1.522 1.00 19.57 C ATOM 0 H LEU A 71 -9.590 1.908 5.406 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.952 1.643 2.466 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.134 0.053 3.994 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.888 1.421 4.789 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.353 0.313 3.413 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.395 1.967 1.939 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -14.067 2.463 3.616 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.023 3.042 2.297 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -13.236 0.287 0.884 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.565 0.881 1.027 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.007 -0.703 1.706 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.411 4.075 2.150 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.408 5.535 2.049 1.00 25.83 C ATOM 1152 C ARG A 72 -11.842 6.063 1.819 1.00 27.74 C ATOM 1153 O ARG A 72 -12.670 5.745 0.938 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.465 6.058 0.900 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.039 7.533 0.806 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.134 8.500 0.282 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.523 9.728 -0.246 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.166 9.857 -1.535 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.343 9.001 -2.507 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.653 11.076 -1.864 1.00 35.02 N ATOM 0 H ARG A 72 -10.269 3.576 1.272 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.020 5.914 2.995 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.550 5.469 0.951 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.951 5.810 -0.044 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -8.722 7.868 1.794 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -8.170 7.604 0.152 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.716 8.011 -0.499 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.825 8.747 1.088 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.364 10.510 0.389 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.803 8.109 -2.324 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.021 9.225 -3.449 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.567 11.802 -1.153 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.355 11.263 -2.822 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.126 7.082 2.646 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.398 7.790 2.636 1.00 30.76 C ATOM 1176 C LEU A 73 -13.094 9.230 2.318 1.00 32.18 C ATOM 1177 O LEU A 73 -12.080 9.809 2.712 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.192 7.706 3.922 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.710 6.272 4.207 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.085 6.013 5.634 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.907 5.875 3.304 1.00 29.11 C ATOM 0 H LEU A 73 -11.469 7.433 3.342 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.034 7.312 1.891 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.568 8.035 4.753 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.038 8.391 3.868 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.846 5.650 3.973 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.435 4.986 5.737 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -14.215 6.166 6.272 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.878 6.699 5.932 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.227 4.862 3.548 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.733 6.566 3.470 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.603 5.917 2.258 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.867 9.809 1.389 1.00 33.82 N ATOM 1194 CA ARG A 74 -13.610 11.147 0.823 1.00 35.33 C ATOM 1195 C ARG A 74 -13.735 12.149 1.999 1.00 36.22 C ATOM 1196 O ARG A 74 -12.943 13.021 2.246 1.00 36.70 O ATOM 1197 CB ARG A 74 -14.587 11.485 -0.356 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.201 10.782 -1.638 1.00 38.62 C ATOM 1199 CD ARG A 74 -12.845 11.234 -2.270 1.00 39.75 C ATOM 1200 NE ARG A 74 -12.751 10.574 -3.619 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.455 11.170 -4.801 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.010 12.385 -4.930 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.530 10.388 -5.852 1.00 41.93 N ATOM 0 H ARG A 74 -14.698 9.360 1.003 1.00 33.82 H new ATOM 0 HA ARG A 74 -12.615 11.198 0.381 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.601 11.199 -0.078 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -14.594 12.562 -0.522 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -14.152 9.710 -1.444 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -14.993 10.938 -2.370 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -12.807 12.319 -2.367 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -12.007 10.941 -1.637 1.00 39.75 H new ATOM 0 HE ARG A 74 -12.929 9.570 -3.648 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -11.860 12.964 -4.103 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.811 12.759 -5.858 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -12.796 9.409 -5.742 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.323 10.759 -6.779 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.709 11.928 2.877 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.957 12.639 4.090 1.00 36.07 C ATOM 1219 C GLY A 75 -14.309 12.047 5.355 1.00 36.16 C ATOM 1220 O GLY A 75 -14.700 12.502 6.493 1.00 36.26 O ATOM 0 H GLY A 75 -15.390 11.183 2.730 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -14.604 13.663 3.968 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -16.035 12.690 4.246 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.468 11.051 5.195 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.813 10.408 6.295 1.00 36.19 C ATOM 1226 C GLY A 76 -11.296 10.736 6.412 1.00 36.20 C ATOM 1227 O GLY A 76 -10.567 10.030 7.128 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.810 11.760 5.860 1.00 0.00 O ATOM 0 H GLY A 76 -13.221 10.665 4.284 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.309 10.700 7.220 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.934 9.329 6.195 1.00 36.19 H new TER 1232 GLY A 76