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 6 LYS NZ :NH3+ -167:sc= 1.14 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 141:sc= 1.11 USER MOD Single : A 1 MET CE :methyl -172:sc= -0.237 (180deg=-0.326) USER MOD Single : A 1 MET N :NH3+ -170:sc= 2.01 (180deg=1.83) USER MOD Single : A 2 GLN : amide:sc= -0.0306 X(o=-0.031,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0949 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= 1.28 (180deg=1.15) USER MOD Single : A 14 THR OG1 : rot -86:sc= 0.0336 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 1.22 (180deg=1.13) USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= 1.22 (180deg=1.11) USER MOD Single : A 31 GLN : amide:sc= -0.413 K(o=-0.41,f=-1.4) 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=-0.92) USER MOD Single : A 41 GLN : amide:sc= -0.322 K(o=-0.32,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0604) USER MOD Single : A 49 GLN : amide:sc= 0.562 K(o=0.56,f=-2.8!) USER MOD Single : A 55 THR OG1 : rot -73:sc= 0.939 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.931 USER MOD Single : A 60 ASN : amide:sc= -0.217 K(o=-0.22,f=-1.8!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 154:sc= 1.24 (180deg=1.11) USER MOD Single : A 65 SER OG : rot 87:sc= 1.24 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 11.452 -7.340 -5.125 1.00 9.67 N ATOM 2 CA MET A 1 11.386 -7.179 -3.564 1.00 10.38 C ATOM 3 C MET A 1 10.125 -7.501 -2.848 1.00 9.62 C ATOM 4 O MET A 1 9.143 -7.004 -3.304 1.00 9.62 O ATOM 5 CB MET A 1 11.745 -5.689 -3.224 1.00 13.77 C ATOM 6 CG MET A 1 12.261 -5.495 -1.770 1.00 16.29 C ATOM 7 SD MET A 1 12.844 -3.826 -1.502 1.00 17.17 S ATOM 8 CE MET A 1 11.288 -2.943 -1.374 1.00 16.11 C ATOM 0 H1 MET A 1 12.437 -7.240 -5.443 1.00 9.67 H new ATOM 0 H2 MET A 1 11.095 -8.280 -5.392 1.00 9.67 H new ATOM 0 H3 MET A 1 10.867 -6.607 -5.575 1.00 9.67 H new ATOM 0 HA MET A 1 12.083 -7.938 -3.208 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.506 -5.338 -3.921 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.863 -5.067 -3.375 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.461 -5.720 -1.065 1.00 16.29 H new ATOM 0 HG3 MET A 1 13.068 -6.200 -1.572 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.479 -1.870 -1.348 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.664 -3.179 -2.236 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.774 -3.242 -0.460 1.00 16.11 H new ATOM 20 N GLN A 2 10.099 -8.338 -1.802 1.00 9.27 N ATOM 21 CA GLN A 2 8.879 -8.875 -1.217 1.00 9.07 C ATOM 22 C GLN A 2 8.382 -8.099 -0.010 1.00 8.72 C ATOM 23 O GLN A 2 9.058 -7.943 1.047 1.00 8.22 O ATOM 24 CB GLN A 2 9.134 -10.372 -0.780 1.00 14.46 C ATOM 25 CG GLN A 2 7.981 -11.064 0.034 1.00 17.01 C ATOM 26 CD GLN A 2 8.489 -12.094 1.051 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.144 -13.253 0.984 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.285 -11.690 2.035 1.00 19.49 N ATOM 0 H GLN A 2 10.946 -8.663 -1.335 1.00 9.27 H new ATOM 0 HA GLN A 2 8.109 -8.798 -1.984 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.323 -10.963 -1.676 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.043 -10.403 -0.180 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.406 -10.300 0.557 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.300 -11.555 -0.661 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.574 -10.713 2.089 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.607 -12.357 2.737 1.00 19.49 H new ATOM 37 N ILE A 3 7.112 -7.668 -0.072 1.00 5.87 N ATOM 38 CA ILE A 3 6.455 -6.954 1.078 1.00 5.07 C ATOM 39 C ILE A 3 5.068 -7.599 1.377 1.00 4.01 C ATOM 40 O ILE A 3 4.520 -8.368 0.556 1.00 4.61 O ATOM 41 CB ILE A 3 6.233 -5.418 0.769 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.270 -5.177 -0.440 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.642 -4.744 0.653 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.962 -3.726 -0.675 1.00 10.83 C ATOM 0 H ILE A 3 6.511 -7.790 -0.887 1.00 5.87 H new ATOM 0 HA ILE A 3 7.119 -7.046 1.937 1.00 5.07 H new ATOM 0 HB ILE A 3 5.700 -4.933 1.587 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.717 -5.597 -1.341 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.338 -5.715 -0.266 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.521 -3.682 0.440 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.182 -4.866 1.592 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.205 -5.214 -0.153 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.289 -3.630 -1.527 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.486 -3.307 0.212 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.887 -3.186 -0.880 1.00 10.83 H new ATOM 56 N PHE A 4 4.462 -7.135 2.500 1.00 4.55 N ATOM 57 CA PHE A 4 3.347 -7.733 3.132 1.00 4.68 C ATOM 58 C PHE A 4 2.310 -6.662 3.460 1.00 5.30 C ATOM 59 O PHE A 4 2.661 -5.601 3.957 1.00 5.58 O ATOM 60 CB PHE A 4 3.734 -8.487 4.431 1.00 4.83 C ATOM 61 CG PHE A 4 4.811 -9.505 4.310 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.622 -10.638 3.439 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.998 -9.477 5.093 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.608 -11.623 3.312 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.930 -10.538 5.010 1.00 10.61 C ATOM 66 CZ PHE A 4 6.761 -11.569 4.091 1.00 8.90 C ATOM 0 H PHE A 4 4.782 -6.294 2.980 1.00 4.55 H new ATOM 0 HA PHE A 4 2.936 -8.465 2.437 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.042 -7.751 5.174 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.842 -8.978 4.819 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.705 -10.728 2.876 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.188 -8.643 5.753 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.474 -12.429 2.606 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.785 -10.548 5.670 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.523 -12.326 3.982 1.00 8.90 H new ATOM 76 N VAL A 5 1.011 -6.919 3.152 1.00 4.44 N ATOM 77 CA VAL A 5 -0.091 -5.957 3.402 1.00 3.87 C ATOM 78 C VAL A 5 -1.218 -6.518 4.313 1.00 4.93 C ATOM 79 O VAL A 5 -1.801 -7.543 3.885 1.00 6.84 O ATOM 80 CB VAL A 5 -0.747 -5.519 2.096 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.919 -4.547 2.399 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.410 -4.863 1.278 1.00 9.13 C ATOM 0 H VAL A 5 0.702 -7.793 2.727 1.00 4.44 H new ATOM 0 HA VAL A 5 0.387 -5.120 3.910 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.194 -6.335 1.529 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.385 -4.236 1.464 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.657 -5.051 3.023 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.538 -3.671 2.923 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.026 -4.517 0.318 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.814 -4.017 1.834 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.199 -5.597 1.110 1.00 9.13 H new ATOM 92 N LYS A 6 -1.455 -5.955 5.516 1.00 6.04 N ATOM 93 CA LYS A 6 -2.425 -6.388 6.471 1.00 6.12 C ATOM 94 C LYS A 6 -3.766 -5.666 6.297 1.00 6.57 C ATOM 95 O LYS A 6 -3.817 -4.420 6.270 1.00 5.76 O ATOM 96 CB LYS A 6 -2.014 -6.135 7.889 1.00 7.45 C ATOM 97 CG LYS A 6 -1.039 -7.141 8.619 1.00 11.12 C ATOM 98 CD LYS A 6 -1.755 -8.472 8.935 1.00 14.54 C ATOM 99 CE LYS A 6 -0.905 -9.454 9.766 1.00 18.84 C ATOM 100 NZ LYS A 6 0.250 -9.999 9.013 1.00 20.55 N ATOM 0 H LYS A 6 -0.931 -5.142 5.839 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.514 -7.458 6.284 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.547 -5.150 7.921 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.925 -6.076 8.485 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.169 -7.332 7.990 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.672 -6.693 9.542 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.678 -8.258 9.475 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.037 -8.953 7.999 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.542 -8.946 10.660 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.535 -10.278 10.101 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.652 -10.806 9.531 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.065 -10.313 8.073 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.974 -9.261 8.906 1.00 20.55 H new ATOM 114 N THR A 7 -4.958 -6.319 6.108 1.00 7.41 N ATOM 115 CA THR A 7 -6.257 -5.697 5.858 1.00 7.48 C ATOM 116 C THR A 7 -6.972 -5.451 7.150 1.00 8.75 C ATOM 117 O THR A 7 -6.547 -5.882 8.218 1.00 8.58 O ATOM 118 CB THR A 7 -6.992 -6.555 4.762 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.625 -7.789 5.277 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.104 -6.998 3.589 1.00 9.17 C ATOM 0 H THR A 7 -5.017 -7.337 6.131 1.00 7.41 H new ATOM 0 HA THR A 7 -6.187 -4.694 5.438 1.00 7.48 H new ATOM 0 HB THR A 7 -7.747 -5.848 4.418 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.061 -8.265 4.540 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.696 -7.583 2.885 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.704 -6.119 3.084 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.282 -7.607 3.965 1.00 9.17 H new ATOM 128 N LEU A 8 -8.065 -4.709 7.170 1.00 9.84 N ATOM 129 CA LEU A 8 -8.923 -4.484 8.361 1.00 14.15 C ATOM 130 C LEU A 8 -9.524 -5.733 8.985 1.00 17.37 C ATOM 131 O LEU A 8 -9.639 -5.942 10.193 1.00 17.01 O ATOM 132 CB LEU A 8 -10.164 -3.576 8.009 1.00 16.63 C ATOM 133 CG LEU A 8 -9.895 -2.118 7.644 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.203 -1.275 7.285 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.081 -1.287 8.632 1.00 18.59 C ATOM 0 H LEU A 8 -8.406 -4.223 6.341 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.229 -4.027 9.067 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.692 -4.039 7.175 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.842 -3.589 8.863 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.278 -2.275 6.760 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.920 -0.252 7.038 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.705 -1.729 6.430 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.878 -1.269 8.141 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.966 -0.274 8.247 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.597 -1.255 9.592 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.098 -1.738 8.764 1.00 18.59 H new ATOM 147 N THR A 9 -9.887 -6.662 8.099 1.00 18.33 N ATOM 148 CA THR A 9 -10.596 -7.873 8.577 1.00 19.24 C ATOM 149 C THR A 9 -9.542 -8.970 8.742 1.00 19.48 C ATOM 150 O THR A 9 -9.827 -10.089 9.144 1.00 23.14 O ATOM 151 CB THR A 9 -11.771 -8.332 7.627 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.248 -8.659 6.324 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.750 -7.170 7.473 1.00 19.70 C ATOM 0 H THR A 9 -9.718 -6.617 7.094 1.00 18.33 H new ATOM 0 HA THR A 9 -11.087 -7.652 9.525 1.00 19.24 H new ATOM 0 HB THR A 9 -12.264 -9.205 8.054 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.981 -8.945 5.740 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.569 -7.469 6.819 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.147 -6.897 8.451 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.233 -6.314 7.039 1.00 19.70 H new ATOM 161 N GLY A 10 -8.223 -8.596 8.625 1.00 19.43 N ATOM 162 CA GLY A 10 -7.078 -9.377 9.144 1.00 18.74 C ATOM 163 C GLY A 10 -6.375 -10.238 8.162 1.00 17.62 C ATOM 164 O GLY A 10 -5.487 -10.964 8.573 1.00 19.74 O ATOM 0 H GLY A 10 -7.939 -7.733 8.161 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.354 -8.682 9.571 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.434 -10.007 9.959 1.00 18.74 H new ATOM 168 N LYS A 11 -6.645 -10.187 6.828 1.00 13.56 N ATOM 169 CA LYS A 11 -5.805 -10.861 5.816 1.00 11.91 C ATOM 170 C LYS A 11 -4.436 -10.221 5.672 1.00 10.18 C ATOM 171 O LYS A 11 -4.279 -9.026 5.757 1.00 9.10 O ATOM 172 CB LYS A 11 -6.507 -10.905 4.445 1.00 13.43 C ATOM 173 CG LYS A 11 -5.929 -11.843 3.419 1.00 16.69 C ATOM 174 CD LYS A 11 -6.860 -12.068 2.193 1.00 17.92 C ATOM 175 CE LYS A 11 -6.117 -12.795 1.068 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.994 -13.107 -0.100 1.00 21.93 N ATOM 0 H LYS A 11 -7.440 -9.684 6.435 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.658 -11.879 6.176 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.550 -11.177 4.606 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.501 -9.898 4.027 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.974 -11.447 3.073 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.724 -12.804 3.891 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.731 -12.650 2.495 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.228 -11.108 1.830 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.281 -12.180 0.734 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.695 -13.722 1.457 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.540 -13.832 -0.691 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.911 -13.461 0.239 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.143 -12.245 -0.663 1.00 21.93 H new ATOM 190 N THR A 12 -3.447 -11.107 5.326 1.00 9.63 N ATOM 191 CA THR A 12 -2.162 -10.624 4.888 1.00 9.85 C ATOM 192 C THR A 12 -2.018 -11.036 3.479 1.00 11.66 C ATOM 193 O THR A 12 -2.015 -12.213 3.131 1.00 12.33 O ATOM 194 CB THR A 12 -0.944 -11.194 5.593 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.037 -11.190 7.025 1.00 10.91 O ATOM 196 CG2 THR A 12 0.302 -10.334 5.343 1.00 9.63 C ATOM 0 H THR A 12 -3.542 -12.122 5.351 1.00 9.63 H new ATOM 0 HA THR A 12 -2.171 -9.553 5.090 1.00 9.85 H new ATOM 0 HB THR A 12 -0.885 -12.206 5.193 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.647 -12.016 7.380 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.155 -10.770 5.862 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.509 -10.295 4.273 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.128 -9.325 5.716 1.00 9.63 H new ATOM 204 N ILE A 13 -1.812 -10.072 2.562 1.00 10.42 N ATOM 205 CA ILE A 13 -1.415 -10.240 1.141 1.00 11.84 C ATOM 206 C ILE A 13 0.096 -10.184 1.028 1.00 10.55 C ATOM 207 O ILE A 13 0.787 -9.512 1.795 1.00 11.92 O ATOM 208 CB ILE A 13 -2.085 -9.154 0.230 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.447 -8.631 0.861 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.326 -9.779 -1.162 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.173 -7.525 -0.014 1.00 16.46 C ATOM 0 H ILE A 13 -1.925 -9.088 2.805 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.763 -11.213 0.793 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.426 -8.290 0.143 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.122 -9.476 0.996 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.245 -8.223 1.851 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.792 -9.042 -1.816 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.374 -10.093 -1.590 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.982 -10.644 -1.064 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.094 -7.217 0.480 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.517 -6.662 -0.128 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.408 -7.935 -0.997 1.00 16.46 H new ATOM 223 N THR A 14 0.696 -10.909 0.028 1.00 9.39 N ATOM 224 CA THR A 14 2.123 -10.782 -0.345 1.00 9.63 C ATOM 225 C THR A 14 2.350 -10.153 -1.668 1.00 11.20 C ATOM 226 O THR A 14 1.816 -10.625 -2.654 1.00 11.63 O ATOM 227 CB THR A 14 2.857 -12.095 -0.317 1.00 10.38 C ATOM 228 OG1 THR A 14 2.864 -12.562 1.033 1.00 16.30 O ATOM 229 CG2 THR A 14 4.285 -11.926 -0.837 1.00 11.66 C ATOM 0 H THR A 14 0.192 -11.595 -0.534 1.00 9.39 H new ATOM 0 HA THR A 14 2.522 -10.121 0.424 1.00 9.63 H new ATOM 0 HB THR A 14 2.360 -12.818 -0.963 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.625 -12.170 1.511 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.799 -12.887 -0.809 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.258 -11.559 -1.863 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.818 -11.211 -0.210 1.00 11.66 H new ATOM 237 N LEU A 15 3.126 -9.033 -1.825 1.00 8.29 N ATOM 238 CA LEU A 15 3.323 -8.478 -3.147 1.00 9.03 C ATOM 239 C LEU A 15 4.819 -8.541 -3.526 1.00 8.59 C ATOM 240 O LEU A 15 5.734 -8.609 -2.708 1.00 7.79 O ATOM 241 CB LEU A 15 3.055 -7.016 -3.267 1.00 11.08 C ATOM 242 CG LEU A 15 1.668 -6.692 -2.652 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.388 -5.165 -2.698 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.462 -7.411 -3.335 1.00 15.27 C ATOM 0 H LEU A 15 3.595 -8.536 -1.068 1.00 8.29 H new ATOM 0 HA LEU A 15 2.639 -9.061 -3.763 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.833 -6.450 -2.755 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.079 -6.716 -4.315 1.00 11.08 H new ATOM 0 HG LEU A 15 1.737 -7.064 -1.630 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.410 -4.961 -2.262 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.155 -4.637 -2.132 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.402 -4.824 -3.733 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.463 -7.122 -2.837 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.414 -7.123 -4.385 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.593 -8.491 -3.261 1.00 15.27 H new ATOM 256 N GLU A 16 5.100 -8.471 -4.876 1.00 11.04 N ATOM 257 CA GLU A 16 6.477 -8.313 -5.351 1.00 11.50 C ATOM 258 C GLU A 16 6.548 -6.879 -5.904 1.00 10.13 C ATOM 259 O GLU A 16 5.865 -6.581 -6.861 1.00 9.83 O ATOM 260 CB GLU A 16 6.812 -9.275 -6.511 1.00 17.22 C ATOM 261 CG GLU A 16 8.301 -9.412 -6.914 1.00 23.33 C ATOM 262 CD GLU A 16 9.077 -10.109 -5.894 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.659 -11.191 -5.416 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.253 -9.667 -5.665 1.00 28.90 O ATOM 0 H GLU A 16 4.397 -8.522 -5.613 1.00 11.04 H new ATOM 0 HA GLU A 16 7.175 -8.520 -4.540 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.442 -10.265 -6.245 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.253 -8.951 -7.389 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.374 -9.952 -7.858 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.725 -8.422 -7.080 1.00 23.33 H new ATOM 271 N VAL A 17 7.397 -6.065 -5.245 1.00 8.99 N ATOM 272 CA VAL A 17 7.528 -4.624 -5.594 1.00 8.85 C ATOM 273 C VAL A 17 8.948 -4.192 -5.893 1.00 8.04 C ATOM 274 O VAL A 17 9.838 -4.987 -5.617 1.00 8.99 O ATOM 275 CB VAL A 17 7.050 -3.694 -4.545 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.525 -3.822 -4.381 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.681 -3.992 -3.166 1.00 10.54 C ATOM 0 H VAL A 17 7.997 -6.369 -4.478 1.00 8.99 H new ATOM 0 HA VAL A 17 6.900 -4.559 -6.482 1.00 8.85 H new ATOM 0 HB VAL A 17 7.338 -2.693 -4.867 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.183 -3.134 -3.607 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.036 -3.579 -5.324 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.274 -4.843 -4.095 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.299 -3.284 -2.431 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.425 -5.006 -2.860 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.765 -3.896 -3.233 1.00 10.54 H new ATOM 287 N GLU A 18 9.257 -2.961 -6.426 1.00 7.29 N ATOM 288 CA GLU A 18 10.649 -2.466 -6.578 1.00 7.08 C ATOM 289 C GLU A 18 10.684 -1.191 -5.813 1.00 6.45 C ATOM 290 O GLU A 18 9.630 -0.534 -5.751 1.00 5.28 O ATOM 291 CB GLU A 18 10.955 -2.135 -8.083 1.00 10.28 C ATOM 292 CG GLU A 18 11.347 -3.268 -9.047 1.00 12.65 C ATOM 293 CD GLU A 18 12.723 -3.869 -8.731 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.730 -3.162 -8.874 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.784 -5.029 -8.337 1.00 18.17 O ATOM 0 H GLU A 18 8.551 -2.302 -6.754 1.00 7.29 H new ATOM 0 HA GLU A 18 11.373 -3.205 -6.235 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.072 -1.647 -8.495 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.761 -1.401 -8.098 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.593 -4.054 -9.002 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.348 -2.886 -10.068 1.00 12.65 H new ATOM 302 N PRO A 19 11.791 -0.740 -5.173 1.00 7.24 N ATOM 303 CA PRO A 19 11.843 0.525 -4.470 1.00 7.07 C ATOM 304 C PRO A 19 11.412 1.790 -5.178 1.00 6.65 C ATOM 305 O PRO A 19 11.135 2.794 -4.539 1.00 6.37 O ATOM 306 CB PRO A 19 13.346 0.713 -4.149 1.00 7.61 C ATOM 307 CG PRO A 19 13.795 -0.803 -3.992 1.00 8.16 C ATOM 308 CD PRO A 19 13.014 -1.599 -4.983 1.00 7.49 C ATOM 0 HA PRO A 19 11.130 0.432 -3.651 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.881 1.224 -4.950 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.507 1.290 -3.239 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.865 -0.908 -4.172 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.606 -1.157 -2.979 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.561 -1.743 -5.915 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.763 -2.590 -4.605 1.00 7.49 H new ATOM 316 N SER A 20 11.439 1.804 -6.561 1.00 6.80 N ATOM 317 CA SER A 20 11.220 2.889 -7.476 1.00 6.28 C ATOM 318 C SER A 20 9.781 3.024 -7.807 1.00 8.45 C ATOM 319 O SER A 20 9.395 4.019 -8.408 1.00 7.26 O ATOM 320 CB SER A 20 12.022 2.755 -8.715 1.00 8.57 C ATOM 321 OG SER A 20 11.675 1.525 -9.365 1.00 11.13 O ATOM 0 H SER A 20 11.640 0.943 -7.070 1.00 6.80 H new ATOM 0 HA SER A 20 11.552 3.795 -6.969 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.833 3.598 -9.379 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.086 2.769 -8.478 1.00 8.57 H new ATOM 0 HG SER A 20 12.200 1.430 -10.187 1.00 11.13 H new ATOM 327 N ASP A 21 8.983 1.978 -7.481 1.00 7.50 N ATOM 328 CA ASP A 21 7.525 2.023 -7.672 1.00 7.70 C ATOM 329 C ASP A 21 6.796 3.112 -6.882 1.00 7.08 C ATOM 330 O ASP A 21 7.204 3.380 -5.744 1.00 8.11 O ATOM 331 CB ASP A 21 6.859 0.719 -7.281 1.00 11.00 C ATOM 332 CG ASP A 21 7.239 -0.341 -8.311 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.364 0.003 -9.530 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.448 -1.525 -7.979 1.00 14.36 O ATOM 0 H ASP A 21 9.328 1.102 -7.088 1.00 7.50 H new ATOM 0 HA ASP A 21 7.436 2.234 -8.738 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.179 0.413 -6.285 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.777 0.842 -7.244 1.00 11.00 H new ATOM 339 N THR A 22 5.659 3.667 -7.350 1.00 5.37 N ATOM 340 CA THR A 22 4.903 4.647 -6.637 1.00 6.01 C ATOM 341 C THR A 22 3.872 3.944 -5.762 1.00 8.01 C ATOM 342 O THR A 22 3.416 2.830 -6.037 1.00 8.11 O ATOM 343 CB THR A 22 4.098 5.570 -7.569 1.00 8.92 C ATOM 344 OG1 THR A 22 3.370 4.826 -8.595 1.00 10.22 O ATOM 345 CG2 THR A 22 5.051 6.344 -8.379 1.00 9.65 C ATOM 0 H THR A 22 5.256 3.423 -8.255 1.00 5.37 H new ATOM 0 HA THR A 22 5.623 5.235 -6.067 1.00 6.01 H new ATOM 0 HB THR A 22 3.431 6.147 -6.928 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.872 5.452 -9.162 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.504 7.007 -9.049 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.689 6.936 -7.723 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.667 5.663 -8.966 1.00 9.65 H new ATOM 353 N ILE A 23 3.476 4.671 -4.673 1.00 8.32 N ATOM 354 CA ILE A 23 2.326 4.325 -3.874 1.00 9.92 C ATOM 355 C ILE A 23 1.089 4.207 -4.692 1.00 10.01 C ATOM 356 O ILE A 23 0.241 3.351 -4.376 1.00 8.71 O ATOM 357 CB ILE A 23 2.232 5.314 -2.737 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.484 5.334 -1.887 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.952 5.025 -1.892 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.756 4.028 -1.127 1.00 12.30 C ATOM 0 H ILE A 23 3.965 5.506 -4.350 1.00 8.32 H new ATOM 0 HA ILE A 23 2.444 3.330 -3.446 1.00 9.92 H new ATOM 0 HB ILE A 23 2.148 6.315 -3.161 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.339 5.553 -2.527 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.407 6.149 -1.168 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.888 5.741 -1.072 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.070 5.118 -2.525 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.004 4.014 -1.488 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.671 4.130 -0.544 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.922 3.816 -0.458 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.868 3.210 -1.838 1.00 12.30 H new ATOM 372 N GLU A 24 0.939 5.000 -5.806 1.00 9.54 N ATOM 373 CA GLU A 24 -0.100 4.874 -6.800 1.00 11.81 C ATOM 374 C GLU A 24 -0.177 3.538 -7.499 1.00 11.14 C ATOM 375 O GLU A 24 -1.229 2.951 -7.742 1.00 10.62 O ATOM 376 CB GLU A 24 -0.045 6.057 -7.819 1.00 19.24 C ATOM 377 CG GLU A 24 -1.095 6.055 -8.902 1.00 27.76 C ATOM 378 CD GLU A 24 -0.906 7.195 -9.897 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.884 8.339 -9.443 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.707 7.064 -11.161 1.00 34.80 O ATOM 0 H GLU A 24 1.582 5.764 -6.011 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.031 4.927 -6.236 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.128 6.991 -7.264 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.936 6.054 -8.294 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.063 5.104 -9.433 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.082 6.133 -8.447 1.00 27.76 H new ATOM 387 N ASN A 25 0.996 2.945 -7.849 1.00 9.43 N ATOM 388 CA ASN A 25 1.266 1.729 -8.550 1.00 10.96 C ATOM 389 C ASN A 25 1.001 0.543 -7.662 1.00 9.68 C ATOM 390 O ASN A 25 0.564 -0.543 -8.053 1.00 9.33 O ATOM 391 CB ASN A 25 2.742 1.714 -9.034 1.00 16.78 C ATOM 392 CG ASN A 25 3.079 0.503 -9.935 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.796 -0.394 -9.493 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.579 0.425 -11.175 1.00 24.70 N ATOM 0 H ASN A 25 1.873 3.399 -7.595 1.00 9.43 H new ATOM 0 HA ASN A 25 0.607 1.669 -9.416 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.947 2.634 -9.582 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.401 1.707 -8.166 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.792 -0.382 -11.761 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.985 1.173 -11.534 1.00 24.70 H new ATOM 401 N VAL A 26 1.366 0.678 -6.353 1.00 6.52 N ATOM 402 CA VAL A 26 1.049 -0.349 -5.346 1.00 5.53 C ATOM 403 C VAL A 26 -0.467 -0.557 -5.093 1.00 4.42 C ATOM 404 O VAL A 26 -0.974 -1.665 -4.958 1.00 3.40 O ATOM 405 CB VAL A 26 1.675 -0.056 -4.015 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.278 -1.035 -2.865 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.211 -0.111 -4.090 1.00 8.12 C ATOM 0 H VAL A 26 1.874 1.483 -5.986 1.00 6.52 H new ATOM 0 HA VAL A 26 1.462 -1.257 -5.785 1.00 5.53 H new ATOM 0 HB VAL A 26 1.296 0.939 -3.783 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.782 -0.739 -1.945 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.199 -1.001 -2.715 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.576 -2.049 -3.132 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.631 0.106 -3.108 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.524 -1.106 -4.407 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.567 0.628 -4.808 1.00 8.12 H new ATOM 417 N LYS A 27 -1.272 0.516 -5.066 1.00 2.64 N ATOM 418 CA LYS A 27 -2.691 0.382 -4.966 1.00 4.14 C ATOM 419 C LYS A 27 -3.206 -0.227 -6.251 1.00 5.58 C ATOM 420 O LYS A 27 -4.219 -0.884 -6.176 1.00 4.11 O ATOM 421 CB LYS A 27 -3.398 1.766 -4.702 1.00 3.97 C ATOM 422 CG LYS A 27 -2.949 2.413 -3.416 1.00 7.45 C ATOM 423 CD LYS A 27 -3.332 3.877 -3.289 1.00 9.02 C ATOM 424 CE LYS A 27 -3.084 4.485 -1.890 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.416 5.909 -1.912 1.00 15.47 N ATOM 0 H LYS A 27 -0.941 1.480 -5.113 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.922 -0.261 -4.116 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.192 2.439 -5.534 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.477 1.618 -4.672 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.376 1.863 -2.577 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.866 2.324 -3.337 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.771 4.452 -4.026 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.388 3.986 -3.537 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.691 3.970 -1.145 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.042 4.348 -1.602 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.185 6.333 -0.991 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.867 6.382 -2.658 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.432 6.026 -2.102 1.00 15.47 H new ATOM 439 N ALA A 28 -2.533 -0.046 -7.381 1.00 6.61 N ATOM 440 CA ALA A 28 -2.859 -0.694 -8.604 1.00 7.74 C ATOM 441 C ALA A 28 -2.626 -2.219 -8.438 1.00 9.17 C ATOM 442 O ALA A 28 -3.345 -3.076 -8.885 1.00 11.45 O ATOM 443 CB ALA A 28 -2.189 -0.055 -9.852 1.00 7.68 C ATOM 0 H ALA A 28 -1.728 0.576 -7.453 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.917 -0.543 -8.818 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.486 -0.604 -10.746 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.506 0.984 -9.943 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.105 -0.096 -9.744 1.00 7.68 H new ATOM 449 N LYS A 29 -1.571 -2.607 -7.685 1.00 8.96 N ATOM 450 CA LYS A 29 -1.097 -3.981 -7.437 1.00 7.90 C ATOM 451 C LYS A 29 -2.051 -4.683 -6.541 1.00 6.92 C ATOM 452 O LYS A 29 -2.368 -5.853 -6.782 1.00 6.87 O ATOM 453 CB LYS A 29 0.356 -3.909 -6.979 1.00 10.28 C ATOM 454 CG LYS A 29 1.041 -5.273 -6.780 1.00 14.94 C ATOM 455 CD LYS A 29 2.554 -5.298 -6.883 1.00 19.69 C ATOM 456 CE LYS A 29 3.000 -5.300 -8.370 1.00 22.63 C ATOM 457 NZ LYS A 29 4.453 -5.117 -8.557 1.00 24.98 N ATOM 0 H LYS A 29 -0.992 -1.919 -7.204 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.083 -4.599 -8.335 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.925 -3.337 -7.712 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.399 -3.357 -6.040 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.761 -5.654 -5.798 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.638 -5.967 -7.518 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.973 -4.431 -6.373 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.944 -6.183 -6.380 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.700 -6.242 -8.828 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.472 -4.506 -8.899 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.730 -5.473 -9.494 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.687 -4.106 -8.488 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.967 -5.642 -7.821 1.00 24.98 H new ATOM 471 N ILE A 30 -2.521 -3.990 -5.439 1.00 4.57 N ATOM 472 CA ILE A 30 -3.462 -4.542 -4.475 1.00 5.58 C ATOM 473 C ILE A 30 -4.813 -4.668 -5.168 1.00 7.26 C ATOM 474 O ILE A 30 -5.603 -5.607 -4.951 1.00 9.46 O ATOM 475 CB ILE A 30 -3.506 -3.766 -3.198 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.203 -3.885 -2.490 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.652 -4.295 -2.310 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.018 -2.848 -1.367 1.00 2.00 C ATOM 0 H ILE A 30 -2.237 -3.034 -5.225 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.135 -5.532 -4.156 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.688 -2.714 -3.418 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.118 -4.886 -2.067 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.394 -3.775 -3.213 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.683 -3.728 -1.379 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.601 -4.182 -2.835 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.483 -5.349 -2.088 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.047 -2.993 -0.894 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.071 -1.844 -1.787 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.806 -2.972 -0.624 1.00 2.00 H new ATOM 490 N GLN A 31 -5.202 -3.755 -6.064 1.00 7.06 N ATOM 491 CA GLN A 31 -6.464 -3.897 -6.893 1.00 8.67 C ATOM 492 C GLN A 31 -6.404 -5.173 -7.671 1.00 10.90 C ATOM 493 O GLN A 31 -7.429 -5.842 -7.913 1.00 9.63 O ATOM 494 CB GLN A 31 -6.636 -2.663 -7.811 1.00 9.12 C ATOM 495 CG GLN A 31 -7.966 -2.729 -8.534 1.00 10.76 C ATOM 496 CD GLN A 31 -8.080 -1.537 -9.544 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.075 -0.995 -10.027 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.347 -1.216 -9.960 1.00 14.76 N ATOM 0 H GLN A 31 -4.680 -2.900 -6.254 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.338 -3.940 -6.243 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.581 -1.750 -7.219 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.822 -2.623 -8.535 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.055 -3.677 -9.064 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.784 -2.688 -7.815 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.154 -1.680 -9.543 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.482 -0.513 -10.687 1.00 14.76 H new ATOM 507 N ASP A 32 -5.239 -5.648 -8.199 1.00 10.93 N ATOM 508 CA ASP A 32 -5.104 -6.899 -8.862 1.00 14.01 C ATOM 509 C ASP A 32 -5.350 -8.095 -7.936 1.00 14.04 C ATOM 510 O ASP A 32 -6.088 -9.041 -8.254 1.00 13.39 O ATOM 511 CB ASP A 32 -3.676 -6.915 -9.509 1.00 18.01 C ATOM 512 CG ASP A 32 -3.580 -8.104 -10.415 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.527 -8.452 -11.163 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.482 -8.757 -10.482 1.00 25.17 O ATOM 0 H ASP A 32 -4.364 -5.125 -8.153 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.870 -7.003 -9.631 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.503 -5.996 -10.070 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.910 -6.965 -8.735 1.00 18.01 H new ATOM 519 N LYS A 33 -4.799 -8.042 -6.733 1.00 14.22 N ATOM 520 CA LYS A 33 -4.962 -9.108 -5.782 1.00 14.00 C ATOM 521 C LYS A 33 -6.383 -9.178 -5.236 1.00 12.37 C ATOM 522 O LYS A 33 -6.984 -10.241 -5.213 1.00 12.17 O ATOM 523 CB LYS A 33 -3.996 -8.932 -4.631 1.00 18.62 C ATOM 524 CG LYS A 33 -2.552 -9.251 -4.942 1.00 24.00 C ATOM 525 CD LYS A 33 -2.126 -10.715 -4.845 1.00 27.61 C ATOM 526 CE LYS A 33 -0.689 -11.096 -5.350 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.281 -12.375 -4.750 1.00 30.06 N ATOM 0 H LYS A 33 -4.233 -7.262 -6.399 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.755 -10.040 -6.308 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.056 -7.901 -4.283 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.321 -9.566 -3.806 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.339 -8.903 -5.953 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.924 -8.671 -4.266 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.205 -11.018 -3.801 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.846 -11.311 -5.405 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.683 -11.174 -6.437 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.021 -10.314 -5.082 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.671 -12.627 -5.084 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.271 -12.285 -3.714 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.954 -13.118 -5.027 1.00 30.06 H new ATOM 541 N GLU A 34 -6.955 -8.000 -4.849 1.00 10.11 N ATOM 542 CA GLU A 34 -8.251 -7.985 -4.073 1.00 10.07 C ATOM 543 C GLU A 34 -9.361 -7.129 -4.682 1.00 9.32 C ATOM 544 O GLU A 34 -10.398 -6.992 -4.076 1.00 11.61 O ATOM 545 CB GLU A 34 -7.956 -7.499 -2.626 1.00 14.77 C ATOM 546 CG GLU A 34 -7.125 -8.517 -1.811 1.00 18.75 C ATOM 547 CD GLU A 34 -7.902 -9.763 -1.445 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.923 -9.600 -0.793 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.482 -10.921 -1.704 1.00 25.19 O ATOM 0 H GLU A 34 -6.565 -7.079 -5.047 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.631 -9.006 -4.095 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.421 -6.550 -2.668 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.898 -7.311 -2.111 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.245 -8.802 -2.387 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.768 -8.038 -0.899 1.00 18.75 H new ATOM 556 N GLY A 35 -9.210 -6.691 -5.912 1.00 7.22 N ATOM 557 CA GLY A 35 -10.329 -6.050 -6.571 1.00 6.29 C ATOM 558 C GLY A 35 -10.727 -4.701 -6.055 1.00 6.93 C ATOM 559 O GLY A 35 -11.712 -4.132 -6.496 1.00 7.41 O ATOM 0 H GLY A 35 -8.354 -6.762 -6.462 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.091 -5.953 -7.630 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.192 -6.711 -6.498 1.00 6.29 H new ATOM 563 N ILE A 36 -9.898 -4.077 -5.148 1.00 5.86 N ATOM 564 CA ILE A 36 -10.286 -2.796 -4.464 1.00 6.07 C ATOM 565 C ILE A 36 -9.915 -1.564 -5.286 1.00 6.36 C ATOM 566 O ILE A 36 -8.701 -1.491 -5.631 1.00 6.18 O ATOM 567 CB ILE A 36 -9.605 -2.627 -3.081 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.841 -3.900 -2.211 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.943 -1.358 -2.327 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.780 -4.188 -1.104 1.00 9.49 C ATOM 0 H ILE A 36 -8.980 -4.433 -4.881 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.367 -2.869 -4.347 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.542 -2.513 -3.295 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.817 -3.812 -1.734 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.886 -4.764 -2.874 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.411 -1.347 -1.376 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.645 -0.493 -2.919 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.017 -1.319 -2.143 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.052 -5.097 -0.567 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.800 -4.317 -1.564 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.746 -3.351 -0.406 1.00 9.49 H new ATOM 582 N PRO A 37 -10.706 -0.617 -5.780 1.00 8.65 N ATOM 583 CA PRO A 37 -10.171 0.542 -6.447 1.00 9.18 C ATOM 584 C PRO A 37 -9.113 1.387 -5.637 1.00 9.85 C ATOM 585 O PRO A 37 -9.268 1.544 -4.426 1.00 8.51 O ATOM 586 CB PRO A 37 -11.427 1.515 -6.734 1.00 11.42 C ATOM 587 CG PRO A 37 -12.570 0.533 -6.592 1.00 9.27 C ATOM 588 CD PRO A 37 -12.142 -0.529 -5.551 1.00 8.33 C ATOM 0 HA PRO A 37 -9.643 0.175 -7.327 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.491 2.333 -6.016 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.386 1.964 -7.726 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.477 1.044 -6.268 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.793 0.063 -7.550 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.374 -0.218 -4.532 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.640 -1.484 -5.714 1.00 8.33 H new ATOM 596 N PRO A 38 -8.096 1.884 -6.219 1.00 8.71 N ATOM 597 CA PRO A 38 -7.144 2.796 -5.582 1.00 9.08 C ATOM 598 C PRO A 38 -7.627 3.898 -4.692 1.00 9.28 C ATOM 599 O PRO A 38 -6.954 4.073 -3.674 1.00 6.50 O ATOM 600 CB PRO A 38 -6.348 3.280 -6.790 1.00 10.31 C ATOM 601 CG PRO A 38 -6.469 2.077 -7.776 1.00 10.81 C ATOM 602 CD PRO A 38 -7.841 1.638 -7.668 1.00 12.00 C ATOM 0 HA PRO A 38 -6.590 2.267 -4.806 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.766 4.194 -7.212 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.310 3.492 -6.534 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.231 2.378 -8.796 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.777 1.278 -7.510 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.511 2.211 -8.309 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.962 0.589 -7.937 1.00 12.00 H new ATOM 610 N ASP A 39 -8.788 4.530 -5.017 1.00 11.20 N ATOM 611 CA ASP A 39 -9.242 5.636 -4.230 1.00 14.96 C ATOM 612 C ASP A 39 -10.131 5.135 -3.078 1.00 13.99 C ATOM 613 O ASP A 39 -10.747 5.871 -2.307 1.00 13.75 O ATOM 614 CB ASP A 39 -10.084 6.587 -5.115 1.00 24.16 C ATOM 615 CG ASP A 39 -9.192 7.230 -6.134 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.466 8.194 -5.860 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.330 6.834 -7.347 1.00 35.55 O ATOM 0 H ASP A 39 -9.389 4.278 -5.802 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.374 6.158 -3.828 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.881 6.032 -5.610 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.561 7.349 -4.499 1.00 24.16 H new ATOM 622 N GLN A 40 -10.170 3.759 -2.892 1.00 11.60 N ATOM 623 CA GLN A 40 -10.705 3.155 -1.702 1.00 10.76 C ATOM 624 C GLN A 40 -9.639 2.468 -0.910 1.00 8.01 C ATOM 625 O GLN A 40 -9.910 1.690 -0.005 1.00 8.96 O ATOM 626 CB GLN A 40 -11.749 2.094 -1.887 1.00 11.14 C ATOM 627 CG GLN A 40 -13.008 2.698 -2.574 1.00 14.85 C ATOM 628 CD GLN A 40 -14.152 1.688 -2.531 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.109 0.617 -1.934 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.222 1.977 -3.387 1.00 18.16 N ATOM 0 H GLN A 40 -9.826 3.088 -3.579 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.155 4.019 -1.214 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.349 1.281 -2.493 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.021 1.668 -0.921 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.303 3.618 -2.070 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.780 2.960 -3.607 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.253 2.869 -3.881 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.970 1.296 -3.516 1.00 18.16 H new ATOM 639 N GLN A 41 -8.316 2.845 -1.194 1.00 6.52 N ATOM 640 CA GLN A 41 -7.207 2.354 -0.412 1.00 3.87 C ATOM 641 C GLN A 41 -6.478 3.488 0.241 1.00 4.79 C ATOM 642 O GLN A 41 -5.858 4.373 -0.422 1.00 6.34 O ATOM 643 CB GLN A 41 -6.097 1.603 -1.292 1.00 4.20 C ATOM 644 CG GLN A 41 -6.726 0.454 -2.034 1.00 3.20 C ATOM 645 CD GLN A 41 -5.758 -0.351 -2.889 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.592 -0.564 -2.587 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.288 -0.751 -4.076 1.00 7.13 N ATOM 0 H GLN A 41 -8.052 3.475 -1.952 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.656 1.666 0.304 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.646 2.301 -1.998 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.296 1.238 -0.649 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.196 -0.214 -1.312 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.519 0.842 -2.673 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.266 -0.554 -4.290 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.708 -1.248 -4.752 1.00 7.13 H new ATOM 656 N ARG A 42 -6.381 3.402 1.572 1.00 5.73 N ATOM 657 CA ARG A 42 -5.376 4.151 2.361 1.00 6.97 C ATOM 658 C ARG A 42 -4.301 3.221 2.809 1.00 7.15 C ATOM 659 O ARG A 42 -4.515 2.188 3.439 1.00 7.33 O ATOM 660 CB ARG A 42 -6.032 4.863 3.568 1.00 13.23 C ATOM 661 CG ARG A 42 -5.047 5.601 4.490 1.00 21.27 C ATOM 662 CD ARG A 42 -5.737 6.336 5.698 1.00 26.14 C ATOM 663 NE ARG A 42 -6.396 7.586 5.185 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.664 7.880 4.935 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.629 7.083 5.424 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.998 8.877 4.105 1.00 36.39 N ATOM 0 H ARG A 42 -6.992 2.814 2.139 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.936 4.923 1.729 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.766 5.578 3.196 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.576 4.124 4.157 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.322 4.886 4.878 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.491 6.331 3.902 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.475 5.684 6.166 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.000 6.583 6.462 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.747 8.349 4.994 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.381 6.264 5.980 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.609 7.297 5.240 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.270 9.428 3.650 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.981 9.085 3.927 1.00 36.39 H new ATOM 680 N LEU A 43 -3.041 3.486 2.450 1.00 4.65 N ATOM 681 CA LEU A 43 -2.007 2.539 2.868 1.00 3.51 C ATOM 682 C LEU A 43 -1.147 3.213 3.949 1.00 5.56 C ATOM 683 O LEU A 43 -0.670 4.343 3.761 1.00 4.19 O ATOM 684 CB LEU A 43 -1.026 2.091 1.825 1.00 3.74 C ATOM 685 CG LEU A 43 -1.650 1.258 0.656 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.639 0.952 -0.439 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.327 -0.017 1.179 1.00 6.41 C ATOM 0 H LEU A 43 -2.727 4.291 1.908 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.573 1.660 3.178 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.536 2.969 1.406 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.252 1.493 2.306 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.422 1.878 0.200 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.120 0.373 -1.227 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.260 1.885 -0.855 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.188 0.379 -0.021 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.750 -0.573 0.343 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.590 -0.636 1.691 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.121 0.252 1.875 1.00 6.41 H new ATOM 699 N ILE A 44 -0.899 2.615 5.056 1.00 4.58 N ATOM 700 CA ILE A 44 -0.103 3.113 6.153 1.00 5.55 C ATOM 701 C ILE A 44 1.161 2.292 6.205 1.00 5.46 C ATOM 702 O ILE A 44 1.183 1.123 5.964 1.00 6.04 O ATOM 703 CB ILE A 44 -0.807 3.025 7.464 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.248 3.652 7.440 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.054 3.771 8.475 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.351 5.103 7.050 1.00 13.90 C ATOM 0 H ILE A 44 -1.272 1.686 5.249 1.00 4.58 H new ATOM 0 HA ILE A 44 0.104 4.169 5.981 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.941 1.974 7.720 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.860 3.071 6.750 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.686 3.535 8.431 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.422 3.735 9.455 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.037 3.303 8.531 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.164 4.810 8.163 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.396 5.413 7.073 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.778 5.710 7.751 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.954 5.238 6.044 1.00 13.90 H new ATOM 718 N PHE A 45 2.357 2.873 6.448 1.00 6.75 N ATOM 719 CA PHE A 45 3.475 2.130 6.863 1.00 4.70 C ATOM 720 C PHE A 45 4.107 2.772 8.118 1.00 6.34 C ATOM 721 O PHE A 45 4.454 3.975 8.178 1.00 5.45 O ATOM 722 CB PHE A 45 4.517 2.134 5.749 1.00 5.51 C ATOM 723 CG PHE A 45 5.837 1.425 6.055 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.876 0.135 6.709 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.026 2.112 5.799 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.064 -0.429 7.042 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.240 1.534 6.139 1.00 6.64 C ATOM 728 CZ PHE A 45 8.250 0.257 6.701 1.00 6.84 C ATOM 0 H PHE A 45 2.532 3.873 6.350 1.00 6.75 H new ATOM 0 HA PHE A 45 3.157 1.113 7.092 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.076 1.671 4.866 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.737 3.170 5.489 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.954 -0.382 6.933 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.000 3.089 5.339 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.102 -1.379 7.555 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.165 2.065 5.971 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.200 -0.224 6.882 1.00 6.84 H new ATOM 738 N ALA A 46 4.283 1.963 9.173 1.00 6.53 N ATOM 739 CA ALA A 46 4.761 2.463 10.461 1.00 7.15 C ATOM 740 C ALA A 46 4.076 3.794 11.049 1.00 9.00 C ATOM 741 O ALA A 46 4.674 4.787 11.446 1.00 11.15 O ATOM 742 CB ALA A 46 6.284 2.644 10.486 1.00 8.99 C ATOM 0 H ALA A 46 4.100 0.960 9.155 1.00 6.53 H new ATOM 0 HA ALA A 46 4.442 1.660 11.125 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.590 3.017 11.463 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.767 1.686 10.296 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.578 3.358 9.717 1.00 8.99 H new ATOM 748 N GLY A 47 2.741 3.829 10.976 1.00 9.35 N ATOM 749 CA GLY A 47 1.859 4.976 11.323 1.00 11.68 C ATOM 750 C GLY A 47 1.914 6.163 10.375 1.00 11.14 C ATOM 751 O GLY A 47 1.221 7.155 10.582 1.00 13.93 O ATOM 0 H GLY A 47 2.207 3.020 10.658 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.830 4.618 11.368 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.120 5.321 12.323 1.00 11.68 H new ATOM 755 N LYS A 48 2.767 6.190 9.320 1.00 10.47 N ATOM 756 CA LYS A 48 2.742 7.209 8.307 1.00 8.82 C ATOM 757 C LYS A 48 1.854 6.799 7.206 1.00 7.68 C ATOM 758 O LYS A 48 2.039 5.692 6.600 1.00 6.47 O ATOM 759 CB LYS A 48 4.190 7.460 7.792 1.00 9.74 C ATOM 760 CG LYS A 48 4.324 8.496 6.698 1.00 14.14 C ATOM 761 CD LYS A 48 4.139 10.027 7.008 1.00 16.32 C ATOM 762 CE LYS A 48 5.173 10.599 8.024 1.00 20.04 C ATOM 763 NZ LYS A 48 6.499 10.572 7.407 1.00 23.92 N ATOM 0 H LYS A 48 3.489 5.485 9.171 1.00 10.47 H new ATOM 0 HA LYS A 48 2.355 8.138 8.727 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.808 7.766 8.636 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.595 6.517 7.426 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.316 8.375 6.263 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.603 8.237 5.923 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.213 10.587 6.076 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.134 10.189 7.398 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.906 11.619 8.302 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.170 10.008 8.940 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.176 11.073 8.017 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.806 9.586 7.286 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.459 11.038 6.478 1.00 23.92 H new ATOM 777 N GLN A 49 0.798 7.633 6.942 1.00 8.89 N ATOM 778 CA GLN A 49 -0.031 7.569 5.771 1.00 7.18 C ATOM 779 C GLN A 49 0.799 7.768 4.483 1.00 8.23 C ATOM 780 O GLN A 49 1.599 8.688 4.352 1.00 9.70 O ATOM 781 CB GLN A 49 -1.198 8.608 5.921 1.00 11.67 C ATOM 782 CG GLN A 49 -2.182 8.728 4.697 1.00 15.82 C ATOM 783 CD GLN A 49 -3.225 9.768 5.120 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.219 9.397 5.758 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.974 11.006 4.753 1.00 20.67 N ATOM 0 H GLN A 49 0.522 8.379 7.581 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.472 6.576 5.679 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.780 8.345 6.804 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.762 9.589 6.108 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.654 9.043 3.797 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.650 7.770 4.473 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.126 11.220 4.227 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.627 11.752 4.994 1.00 20.67 H new ATOM 794 N LEU A 50 0.610 6.896 3.433 1.00 6.51 N ATOM 795 CA LEU A 50 1.448 6.878 2.238 1.00 7.41 C ATOM 796 C LEU A 50 0.682 7.547 1.058 1.00 8.27 C ATOM 797 O LEU A 50 -0.338 7.072 0.579 1.00 8.34 O ATOM 798 CB LEU A 50 1.857 5.487 1.809 1.00 7.13 C ATOM 799 CG LEU A 50 2.424 4.597 2.923 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.727 3.172 2.515 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.647 5.293 3.596 1.00 9.11 C ATOM 0 H LEU A 50 -0.134 6.198 3.418 1.00 6.51 H new ATOM 0 HA LEU A 50 2.356 7.424 2.492 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.990 4.989 1.375 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.604 5.573 1.020 1.00 7.13 H new ATOM 0 HG LEU A 50 1.625 4.487 3.656 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.123 2.625 3.371 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.813 2.691 2.168 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.464 3.172 1.712 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.041 4.653 4.385 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.422 5.468 2.850 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.334 6.245 4.024 1.00 9.11 H new ATOM 813 N GLU A 51 1.202 8.692 0.556 1.00 9.43 N ATOM 814 CA GLU A 51 0.710 9.390 -0.624 1.00 11.90 C ATOM 815 C GLU A 51 1.119 8.908 -2.005 1.00 11.49 C ATOM 816 O GLU A 51 2.211 8.353 -2.231 1.00 9.88 O ATOM 817 CB GLU A 51 1.043 10.973 -0.506 1.00 16.56 C ATOM 818 CG GLU A 51 0.410 11.610 0.762 1.00 26.06 C ATOM 819 CD GLU A 51 -1.079 11.460 0.905 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.768 11.421 -0.139 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.631 11.319 2.052 1.00 32.13 O ATOM 0 H GLU A 51 2.001 9.159 0.985 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.354 9.155 -0.589 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.123 11.115 -0.482 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.674 11.488 -1.393 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.885 11.171 1.640 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.650 12.673 0.768 1.00 26.06 H new ATOM 828 N ASP A 52 0.194 9.071 -2.988 1.00 12.71 N ATOM 829 CA ASP A 52 0.198 8.500 -4.312 1.00 16.56 C ATOM 830 C ASP A 52 1.390 8.802 -5.195 1.00 15.83 C ATOM 831 O ASP A 52 1.895 7.838 -5.867 1.00 17.21 O ATOM 832 CB ASP A 52 -1.107 8.862 -5.048 1.00 21.05 C ATOM 833 CG ASP A 52 -2.277 8.331 -4.259 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.531 7.092 -4.205 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.900 9.144 -3.527 1.00 25.82 O ATOM 0 H ASP A 52 -0.628 9.656 -2.837 1.00 12.71 H new ATOM 0 HA ASP A 52 0.278 7.429 -4.128 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.188 9.943 -5.161 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.104 8.436 -6.051 1.00 21.05 H new ATOM 840 N GLY A 53 1.928 10.078 -5.219 1.00 15.00 N ATOM 841 CA GLY A 53 2.856 10.487 -6.253 1.00 11.77 C ATOM 842 C GLY A 53 4.262 10.066 -5.942 1.00 11.10 C ATOM 843 O GLY A 53 5.135 10.222 -6.734 1.00 11.25 O ATOM 0 H GLY A 53 1.716 10.800 -4.531 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.550 10.056 -7.206 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.818 11.570 -6.367 1.00 11.77 H new ATOM 847 N ARG A 54 4.502 9.464 -4.746 1.00 8.53 N ATOM 848 CA ARG A 54 5.823 9.292 -4.173 1.00 9.05 C ATOM 849 C ARG A 54 6.194 7.860 -4.320 1.00 8.96 C ATOM 850 O ARG A 54 5.365 6.973 -4.593 1.00 11.60 O ATOM 851 CB ARG A 54 5.882 9.713 -2.712 1.00 7.97 C ATOM 852 CG ARG A 54 5.065 10.958 -2.442 1.00 9.62 C ATOM 853 CD ARG A 54 5.298 11.650 -1.101 1.00 12.20 C ATOM 854 NE ARG A 54 4.460 12.870 -1.159 1.00 18.23 N ATOM 855 CZ ARG A 54 4.235 13.735 -0.170 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.878 13.674 0.970 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.300 14.712 -0.274 1.00 23.38 N ATOM 0 H ARG A 54 3.757 9.086 -4.161 1.00 8.53 H new ATOM 0 HA ARG A 54 6.528 9.935 -4.701 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.517 8.899 -2.086 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.919 9.893 -2.429 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.267 11.677 -3.236 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.010 10.695 -2.511 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.008 11.009 -0.269 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.350 11.898 -0.961 1.00 12.20 H new ATOM 0 HE ARG A 54 4.007 13.070 -2.051 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.577 12.947 1.123 1.00 25.50 H new ATOM 0 HH12 ARG A 54 4.679 14.353 1.704 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.746 14.799 -1.126 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.150 15.359 0.500 1.00 23.38 H new ATOM 871 N THR A 55 7.471 7.558 -4.178 1.00 9.05 N ATOM 872 CA THR A 55 7.893 6.134 -4.268 1.00 9.03 C ATOM 873 C THR A 55 8.028 5.403 -2.963 1.00 8.15 C ATOM 874 O THR A 55 7.897 5.977 -1.898 1.00 5.91 O ATOM 875 CB THR A 55 9.210 5.954 -5.046 1.00 11.15 C ATOM 876 OG1 THR A 55 10.289 6.537 -4.332 1.00 11.95 O ATOM 877 CG2 THR A 55 9.129 6.732 -6.407 1.00 11.71 C ATOM 0 H THR A 55 8.219 8.230 -4.007 1.00 9.05 H new ATOM 0 HA THR A 55 7.056 5.687 -4.805 1.00 9.03 H new ATOM 0 HB THR A 55 9.363 4.885 -5.194 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.228 7.514 -4.387 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.062 6.603 -6.956 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.302 6.342 -7.000 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.967 7.792 -6.211 1.00 11.71 H new ATOM 885 N LEU A 56 8.302 4.057 -3.021 1.00 6.91 N ATOM 886 CA LEU A 56 8.659 3.237 -1.859 1.00 8.29 C ATOM 887 C LEU A 56 9.868 3.659 -1.013 1.00 8.05 C ATOM 888 O LEU A 56 9.894 3.613 0.233 1.00 10.17 O ATOM 889 CB LEU A 56 8.803 1.779 -2.297 1.00 6.60 C ATOM 890 CG LEU A 56 7.564 0.913 -2.193 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.610 1.348 -3.414 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.889 -0.588 -2.436 1.00 8.64 C ATOM 0 H LEU A 56 8.275 3.528 -3.893 1.00 6.91 H new ATOM 0 HA LEU A 56 7.827 3.392 -1.172 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.141 1.767 -3.333 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.590 1.320 -1.699 1.00 6.60 H new ATOM 0 HG LEU A 56 7.127 1.037 -1.202 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.696 0.755 -3.391 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.359 2.405 -3.321 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.128 1.180 -4.358 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.975 -1.176 -2.353 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.311 -0.712 -3.433 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.609 -0.929 -1.692 1.00 8.64 H new ATOM 904 N SER A 57 10.922 4.106 -1.775 1.00 8.92 N ATOM 905 CA SER A 57 12.167 4.575 -1.245 1.00 9.00 C ATOM 906 C SER A 57 12.074 5.922 -0.522 1.00 9.44 C ATOM 907 O SER A 57 12.891 6.308 0.298 1.00 10.91 O ATOM 908 CB SER A 57 13.216 4.673 -2.326 1.00 10.32 C ATOM 909 OG SER A 57 14.453 4.604 -1.664 1.00 13.59 O ATOM 0 H SER A 57 10.887 4.134 -2.794 1.00 8.92 H new ATOM 0 HA SER A 57 12.451 3.829 -0.503 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.112 3.862 -3.047 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.120 5.606 -2.881 1.00 10.32 H new ATOM 0 HG SER A 57 15.179 4.661 -2.320 1.00 13.59 H new ATOM 915 N ASP A 58 10.980 6.692 -0.762 1.00 9.11 N ATOM 916 CA ASP A 58 10.824 8.006 -0.155 1.00 7.91 C ATOM 917 C ASP A 58 10.176 7.871 1.178 1.00 9.12 C ATOM 918 O ASP A 58 10.151 8.807 1.987 1.00 8.61 O ATOM 919 CB ASP A 58 9.925 8.824 -1.139 1.00 8.41 C ATOM 920 CG ASP A 58 10.512 9.008 -2.518 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.720 9.356 -2.624 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.798 8.912 -3.544 1.00 11.70 O ATOM 0 H ASP A 58 10.209 6.413 -1.369 1.00 9.11 H new ATOM 0 HA ASP A 58 11.780 8.504 0.004 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.961 8.323 -1.232 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.734 9.806 -0.705 1.00 8.41 H new ATOM 927 N TYR A 59 9.697 6.647 1.541 1.00 7.97 N ATOM 928 CA TYR A 59 9.016 6.240 2.756 1.00 8.45 C ATOM 929 C TYR A 59 9.790 5.184 3.454 1.00 10.98 C ATOM 930 O TYR A 59 9.321 4.633 4.425 1.00 12.95 O ATOM 931 CB TYR A 59 7.602 5.776 2.506 1.00 7.94 C ATOM 932 CG TYR A 59 6.657 6.888 2.126 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.399 7.866 3.092 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.891 6.921 0.896 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.324 8.778 2.882 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.915 7.890 0.669 1.00 6.52 C ATOM 937 CZ TYR A 59 4.619 8.748 1.701 1.00 6.76 C ATOM 938 OH TYR A 59 3.638 9.779 1.409 1.00 7.63 O ATOM 0 H TYR A 59 9.801 5.855 0.907 1.00 7.97 H new ATOM 0 HA TYR A 59 8.952 7.123 3.392 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.609 5.030 1.711 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.227 5.283 3.403 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.005 7.929 3.984 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.081 6.177 0.137 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.063 9.492 3.649 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.410 7.964 -0.283 1.00 6.52 H new ATOM 0 HH TYR A 59 3.904 10.616 1.843 1.00 7.63 H new ATOM 948 N ASN A 60 11.093 4.875 3.055 1.00 12.38 N ATOM 949 CA ASN A 60 11.998 3.882 3.577 1.00 13.94 C ATOM 950 C ASN A 60 11.474 2.428 3.492 1.00 14.16 C ATOM 951 O ASN A 60 11.811 1.637 4.370 1.00 14.26 O ATOM 952 CB ASN A 60 12.448 4.260 5.017 1.00 19.23 C ATOM 953 CG ASN A 60 13.808 3.589 5.357 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.521 3.061 4.471 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.200 3.552 6.622 1.00 24.09 N ATOM 0 H ASN A 60 11.526 5.390 2.288 1.00 12.38 H new ATOM 0 HA ASN A 60 12.869 3.892 2.922 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.539 5.343 5.103 1.00 19.23 H new ATOM 0 HB3 ASN A 60 11.691 3.945 5.735 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.078 3.096 6.871 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.624 3.980 7.347 1.00 24.09 H new ATOM 962 N ILE A 61 10.706 2.079 2.487 1.00 11.08 N ATOM 963 CA ILE A 61 10.112 0.755 2.488 1.00 11.78 C ATOM 964 C ILE A 61 11.006 -0.341 1.871 1.00 13.74 C ATOM 965 O ILE A 61 11.186 -0.465 0.691 1.00 14.60 O ATOM 966 CB ILE A 61 8.712 0.791 1.789 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.788 1.704 2.630 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.155 -0.671 1.760 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.623 2.266 1.748 1.00 11.42 C ATOM 0 H ILE A 61 10.481 2.666 1.684 1.00 11.08 H new ATOM 0 HA ILE A 61 9.995 0.477 3.535 1.00 11.78 H new ATOM 0 HB ILE A 61 8.773 1.176 0.771 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.378 1.142 3.470 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.365 2.528 3.049 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.178 -0.678 1.278 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.840 -1.310 1.203 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.059 -1.044 2.780 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.983 2.906 2.355 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.038 2.846 0.923 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.036 1.438 1.350 1.00 11.42 H new ATOM 981 N GLN A 62 11.574 -1.115 2.797 1.00 13.97 N ATOM 982 CA GLN A 62 12.445 -2.238 2.519 1.00 15.52 C ATOM 983 C GLN A 62 11.716 -3.610 2.490 1.00 13.94 C ATOM 984 O GLN A 62 10.502 -3.703 2.578 1.00 12.15 O ATOM 985 CB GLN A 62 13.603 -2.264 3.550 1.00 19.53 C ATOM 986 CG GLN A 62 14.382 -0.951 3.577 1.00 26.38 C ATOM 987 CD GLN A 62 15.517 -1.054 4.527 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.366 -1.121 5.772 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.741 -1.205 4.029 1.00 32.71 N ATOM 0 H GLN A 62 11.429 -0.964 3.795 1.00 13.97 H new ATOM 0 HA GLN A 62 12.834 -2.089 1.512 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.199 -2.465 4.542 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.282 -3.082 3.310 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.753 -0.718 2.579 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.723 -0.134 3.872 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.891 -1.155 3.021 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.529 -1.371 4.655 1.00 32.71 H new ATOM 998 N LYS A 63 12.440 -4.691 2.185 1.00 11.73 N ATOM 999 CA LYS A 63 11.859 -5.995 2.077 1.00 11.97 C ATOM 1000 C LYS A 63 11.347 -6.463 3.440 1.00 10.41 C ATOM 1001 O LYS A 63 11.746 -6.007 4.523 1.00 9.59 O ATOM 1002 CB LYS A 63 12.820 -7.131 1.625 1.00 13.73 C ATOM 1003 CG LYS A 63 14.082 -7.301 2.396 1.00 16.98 C ATOM 1004 CD LYS A 63 14.899 -8.599 2.028 1.00 20.19 C ATOM 1005 CE LYS A 63 16.144 -8.819 2.841 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.805 -9.333 4.150 1.00 25.97 N ATOM 0 H LYS A 63 13.444 -4.667 2.009 1.00 11.73 H new ATOM 0 HA LYS A 63 11.087 -5.854 1.320 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.272 -8.072 1.663 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.082 -6.956 0.582 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.715 -6.429 2.231 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.844 -7.325 3.459 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.248 -9.465 2.147 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.175 -8.550 0.975 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.803 -9.519 2.327 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.691 -7.882 2.941 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.606 -9.879 4.526 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.595 -8.541 4.790 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.970 -9.949 4.076 1.00 25.97 H new ATOM 1020 N GLU A 64 10.280 -7.338 3.405 1.00 10.04 N ATOM 1021 CA GLU A 64 9.715 -8.065 4.546 1.00 10.94 C ATOM 1022 C GLU A 64 8.936 -7.199 5.494 1.00 9.74 C ATOM 1023 O GLU A 64 8.518 -7.564 6.597 1.00 9.42 O ATOM 1024 CB GLU A 64 10.849 -8.754 5.388 1.00 18.31 C ATOM 1025 CG GLU A 64 11.643 -9.842 4.582 1.00 24.16 C ATOM 1026 CD GLU A 64 12.713 -10.635 5.223 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.583 -11.021 6.432 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.738 -10.936 4.548 1.00 32.61 O ATOM 0 H GLU A 64 9.790 -7.546 2.535 1.00 10.04 H new ATOM 0 HA GLU A 64 9.039 -8.794 4.099 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.545 -7.992 5.740 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.407 -9.216 6.271 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.910 -10.550 4.194 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.088 -9.341 3.723 1.00 24.16 H new ATOM 1035 N SER A 65 8.761 -5.921 5.097 1.00 6.85 N ATOM 1036 CA SER A 65 7.919 -4.929 5.729 1.00 6.90 C ATOM 1037 C SER A 65 6.454 -5.187 5.783 1.00 4.72 C ATOM 1038 O SER A 65 5.861 -5.613 4.745 1.00 3.91 O ATOM 1039 CB SER A 65 7.906 -3.530 5.097 1.00 7.28 C ATOM 1040 OG SER A 65 9.220 -2.984 4.782 1.00 10.56 O ATOM 0 H SER A 65 9.240 -5.550 4.276 1.00 6.85 H new ATOM 0 HA SER A 65 8.410 -4.991 6.700 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.316 -3.567 4.182 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.398 -2.846 5.776 1.00 7.28 H new ATOM 0 HG SER A 65 9.495 -3.287 3.892 1.00 10.56 H new ATOM 1046 N THR A 66 5.740 -4.768 6.867 1.00 4.48 N ATOM 1047 CA THR A 66 4.326 -4.851 6.940 1.00 3.80 C ATOM 1048 C THR A 66 3.691 -3.477 6.639 1.00 4.60 C ATOM 1049 O THR A 66 3.788 -2.492 7.337 1.00 5.33 O ATOM 1050 CB THR A 66 3.888 -5.279 8.298 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.505 -6.515 8.680 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.344 -5.541 8.338 1.00 3.40 C ATOM 0 H THR A 66 6.172 -4.366 7.699 1.00 4.48 H new ATOM 0 HA THR A 66 4.003 -5.585 6.202 1.00 3.80 H new ATOM 0 HB THR A 66 4.172 -4.471 8.972 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.200 -6.770 9.576 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.054 -5.852 9.342 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.813 -4.627 8.073 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.090 -6.327 7.627 1.00 3.40 H new ATOM 1060 N LEU A 67 2.968 -3.395 5.534 1.00 4.17 N ATOM 1061 CA LEU A 67 2.055 -2.356 5.243 1.00 3.85 C ATOM 1062 C LEU A 67 0.727 -2.619 5.835 1.00 3.80 C ATOM 1063 O LEU A 67 0.245 -3.739 5.923 1.00 5.54 O ATOM 1064 CB LEU A 67 1.931 -2.193 3.716 1.00 7.18 C ATOM 1065 CG LEU A 67 2.839 -1.129 3.154 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.306 -1.501 3.311 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.583 -0.954 1.648 1.00 11.66 C ATOM 0 H LEU A 67 3.021 -4.096 4.795 1.00 4.17 H new ATOM 0 HA LEU A 67 2.436 -1.434 5.682 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.158 -3.145 3.236 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.898 -1.949 3.466 1.00 7.18 H new ATOM 0 HG LEU A 67 2.625 -0.213 3.705 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.929 -0.709 2.894 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.538 -1.626 4.369 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.503 -2.434 2.783 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.245 -0.183 1.254 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.776 -1.896 1.134 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.546 -0.659 1.487 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.028 -1.571 6.235 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.390 -1.745 6.660 1.00 4.17 C ATOM 1081 C HIS A 68 -2.293 -1.121 5.628 1.00 5.32 C ATOM 1082 O HIS A 68 -2.138 0.021 5.404 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.613 -1.005 7.991 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.282 -1.899 9.102 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.003 -2.148 9.448 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.003 -2.863 9.738 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.029 -3.154 10.353 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.177 -3.631 10.560 1.00 16.30 N ATOM 0 H HIS A 68 0.304 -0.607 6.264 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.603 -2.807 6.781 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.992 -0.110 8.032 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.650 -0.677 8.069 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.066 -3.013 9.622 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.922 -3.516 10.840 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.449 -4.392 11.182 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.228 -1.922 5.152 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.370 -1.449 4.310 1.00 3.97 C ATOM 1098 C LEU A 69 -5.589 -1.127 5.079 1.00 5.07 C ATOM 1099 O LEU A 69 -6.164 -2.012 5.719 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.648 -2.500 3.247 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.950 -2.219 2.388 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.973 -0.862 1.582 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.104 -3.326 1.366 1.00 9.96 C ATOM 0 H LEU A 69 -3.239 -2.927 5.325 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.077 -0.505 3.850 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.790 -2.561 2.578 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.746 -3.473 3.729 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.754 -2.164 3.122 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.911 -0.780 1.034 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.884 -0.026 2.275 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.140 -0.842 0.880 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.997 -3.146 0.767 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.229 -3.346 0.717 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.198 -4.284 1.878 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.041 0.136 4.935 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.198 0.666 5.542 1.00 6.26 C ATOM 1117 C VAL A 70 -8.071 1.066 4.340 1.00 9.22 C ATOM 1118 O VAL A 70 -7.666 1.867 3.548 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.888 1.926 6.384 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.176 2.669 6.801 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.126 1.428 7.606 1.00 8.54 C ATOM 0 H VAL A 70 -5.556 0.820 4.354 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.661 -0.047 6.224 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.306 2.646 5.809 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.914 3.548 7.391 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.722 2.979 5.910 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.802 2.005 7.397 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.875 2.273 8.247 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.747 0.724 8.160 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.211 0.930 7.286 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.373 0.592 4.238 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.325 0.957 3.190 1.00 16.06 C ATOM 1133 C LEU A 71 -10.807 2.401 3.372 1.00 18.09 C ATOM 1134 O LEU A 71 -10.887 2.885 4.530 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.565 -0.033 2.978 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.111 -1.459 2.679 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.208 -2.461 3.005 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.730 -1.659 1.248 1.00 19.57 C ATOM 0 H LEU A 71 -9.764 -0.066 4.912 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.751 0.860 2.268 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.188 -0.031 3.872 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.183 0.331 2.157 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.235 -1.622 3.307 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.858 -3.469 2.783 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.463 -2.390 4.062 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.091 -2.243 2.404 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.416 -2.692 1.096 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.587 -1.443 0.610 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.909 -0.989 0.993 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.104 3.131 2.263 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.648 4.451 2.223 1.00 25.83 C ATOM 1152 C ARG A 72 -12.970 4.558 1.501 1.00 27.74 C ATOM 1153 O ARG A 72 -13.362 3.605 0.810 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.523 5.325 1.687 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.730 6.856 1.728 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.686 7.612 0.981 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.842 9.047 1.303 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.055 10.049 0.810 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.025 9.725 0.008 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.198 11.278 1.221 1.00 35.02 N ATOM 0 H ARG A 72 -10.947 2.757 1.327 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.950 4.795 3.212 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.619 5.092 2.249 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.337 5.038 0.652 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.709 7.095 1.312 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.735 7.187 2.766 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.691 7.265 1.260 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.791 7.449 -0.092 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.594 9.308 1.941 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.845 8.747 -0.221 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.424 10.457 -0.371 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.905 11.503 1.921 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.602 12.015 0.843 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.755 5.660 1.696 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.089 5.874 1.130 1.00 30.76 C ATOM 1176 C LEU A 73 -15.077 7.370 0.728 1.00 32.18 C ATOM 1177 O LEU A 73 -14.226 8.110 1.204 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.126 5.700 2.258 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.333 4.282 2.763 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.165 4.257 3.981 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.838 3.338 1.657 1.00 29.11 C ATOM 0 H LEU A 73 -13.449 6.442 2.275 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.324 5.197 0.308 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.825 6.323 3.100 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.084 6.082 1.905 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.358 3.891 3.054 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.292 3.227 4.314 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.678 4.835 4.766 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.141 4.691 3.764 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.971 2.336 2.066 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.791 3.703 1.274 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.110 3.305 0.846 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.001 7.823 -0.086 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.273 9.165 -0.496 1.00 35.33 C ATOM 1195 C ARG A 74 -16.633 10.095 0.729 1.00 36.22 C ATOM 1196 O ARG A 74 -17.276 9.618 1.643 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.392 9.381 -1.561 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.278 8.587 -2.881 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.186 9.149 -3.817 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.262 8.383 -5.057 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.430 8.451 -6.058 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.430 9.356 -6.101 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.582 7.623 -7.076 1.00 41.93 N ATOM 0 H ARG A 74 -16.654 7.174 -0.525 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.328 9.430 -0.971 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.348 9.133 -1.100 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.422 10.442 -1.808 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.057 7.544 -2.656 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.238 8.605 -3.396 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.348 10.210 -4.007 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.200 9.053 -3.363 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.041 7.732 -5.149 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.306 10.016 -5.333 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.798 9.380 -6.901 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.342 6.943 -7.071 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.939 7.664 -7.867 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.133 11.326 0.702 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.462 12.263 1.794 1.00 36.07 C ATOM 1219 C GLY A 75 -15.536 12.363 2.979 1.00 36.16 C ATOM 1220 O GLY A 75 -15.920 12.903 4.000 1.00 36.26 O ATOM 0 H GLY A 75 -15.523 11.697 -0.027 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.546 13.259 1.358 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.449 11.995 2.170 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.308 11.802 2.814 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.313 11.624 3.856 1.00 36.19 C ATOM 1226 C GLY A 76 -12.055 11.158 3.157 1.00 36.20 C ATOM 1227 O GLY A 76 -12.075 10.001 2.700 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.054 11.845 3.068 1.00 0.00 O ATOM 0 H GLY A 76 -13.992 11.455 1.909 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.139 12.557 4.392 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.645 10.891 4.591 1.00 36.19 H new TER 1232 GLY A 76