USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.367 K(o=0.37,f=-2.5!) USER MOD Set 2.1: A 6 LYS NZ :NH3+ 171:sc= -0.0765 (180deg=-0.215) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 161:sc= 2.37 (180deg=2.21) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -115:sc= 0.795 (180deg=-1.54!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 1.78 (180deg=1.72) USER MOD Single : A 29 LYS NZ :NH3+ 179:sc= 0.365 (180deg=0.364) USER MOD Single : A 31 GLN : amide:sc= -0.011 X(o=-0.011,f=-0.35) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.488 K(o=-0.49,f=-4.1!) USER MOD Single : A 41 GLN : amide:sc= 0.988 K(o=0.99,f=-2.5!) 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=-0.046) USER MOD Single : A 55 THR OG1 : rot -69:sc= 1.21 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.942 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.482 X(o=-0.48,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -158:sc= 1.2 (180deg=0.719) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.468 -7.512 -5.148 1.00 9.67 N ATOM 2 CA MET A 1 11.393 -7.857 -3.746 1.00 10.38 C ATOM 3 C MET A 1 9.955 -7.857 -3.217 1.00 9.62 C ATOM 4 O MET A 1 9.048 -7.333 -3.872 1.00 9.62 O ATOM 5 CB MET A 1 12.252 -6.834 -2.948 1.00 13.77 C ATOM 6 CG MET A 1 11.946 -5.307 -2.890 1.00 16.29 C ATOM 7 SD MET A 1 10.725 -4.945 -1.576 1.00 17.17 S ATOM 8 CE MET A 1 11.127 -3.168 -1.540 1.00 16.11 C ATOM 0 H1 MET A 1 12.436 -7.213 -5.381 1.00 9.67 H new ATOM 0 H2 MET A 1 11.214 -8.340 -5.723 1.00 9.67 H new ATOM 0 H3 MET A 1 10.807 -6.734 -5.350 1.00 9.67 H new ATOM 0 HA MET A 1 11.772 -8.871 -3.620 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.263 -7.183 -1.916 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.270 -6.928 -3.327 1.00 13.77 H new ATOM 0 HG2 MET A 1 12.866 -4.753 -2.702 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.562 -4.971 -3.853 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.507 -2.670 -0.795 1.00 16.11 H new ATOM 0 HE2 MET A 1 12.178 -3.038 -1.283 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.937 -2.732 -2.521 1.00 16.11 H new ATOM 20 N GLN A 2 9.679 -8.423 -2.013 1.00 9.27 N ATOM 21 CA GLN A 2 8.341 -8.468 -1.558 1.00 9.07 C ATOM 22 C GLN A 2 8.065 -7.491 -0.486 1.00 8.72 C ATOM 23 O GLN A 2 8.863 -7.094 0.314 1.00 8.22 O ATOM 24 CB GLN A 2 8.041 -9.858 -0.880 1.00 14.46 C ATOM 25 CG GLN A 2 8.014 -10.911 -2.016 1.00 17.01 C ATOM 26 CD GLN A 2 7.680 -12.304 -1.583 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.794 -12.587 -0.404 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.356 -13.205 -2.496 1.00 19.49 N ATOM 0 H GLN A 2 10.370 -8.833 -1.385 1.00 9.27 H new ATOM 0 HA GLN A 2 7.738 -8.268 -2.443 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.807 -10.103 -0.144 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.088 -9.833 -0.352 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.287 -10.596 -2.765 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.989 -10.922 -2.503 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.270 -12.931 -3.475 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.193 -14.174 -2.221 1.00 19.49 H new ATOM 37 N ILE A 3 6.745 -7.197 -0.383 1.00 5.87 N ATOM 38 CA ILE A 3 6.083 -6.439 0.750 1.00 5.07 C ATOM 39 C ILE A 3 4.816 -7.186 1.149 1.00 4.01 C ATOM 40 O ILE A 3 4.155 -7.749 0.288 1.00 4.61 O ATOM 41 CB ILE A 3 5.734 -4.995 0.450 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.881 -4.855 -0.852 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.047 -4.227 0.345 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.285 -3.352 -0.950 1.00 10.83 C ATOM 0 H ILE A 3 6.077 -7.482 -1.099 1.00 5.87 H new ATOM 0 HA ILE A 3 6.818 -6.395 1.554 1.00 5.07 H new ATOM 0 HB ILE A 3 5.115 -4.587 1.249 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.495 -5.072 -1.726 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.067 -5.580 -0.846 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.839 -3.179 0.129 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.589 -4.303 1.288 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.653 -4.650 -0.457 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.690 -3.255 -1.858 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.657 -3.152 -0.082 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.106 -2.636 -0.976 1.00 10.83 H new ATOM 56 N PHE A 4 4.449 -7.083 2.432 1.00 4.55 N ATOM 57 CA PHE A 4 3.296 -7.673 2.976 1.00 4.68 C ATOM 58 C PHE A 4 2.309 -6.531 3.311 1.00 5.30 C ATOM 59 O PHE A 4 2.731 -5.515 3.843 1.00 5.58 O ATOM 60 CB PHE A 4 3.494 -8.470 4.302 1.00 4.83 C ATOM 61 CG PHE A 4 4.437 -9.608 3.974 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.883 -10.600 3.148 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.788 -9.788 4.426 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.675 -11.686 2.706 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.544 -10.928 4.111 1.00 10.61 C ATOM 66 CZ PHE A 4 5.995 -11.832 3.221 1.00 8.90 C ATOM 0 H PHE A 4 4.992 -6.558 3.118 1.00 4.55 H new ATOM 0 HA PHE A 4 2.955 -8.387 2.227 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.910 -7.832 5.081 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.542 -8.848 4.675 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.847 -10.533 2.849 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.240 -9.016 5.032 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.285 -12.393 1.989 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.518 -11.093 4.548 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.587 -12.678 2.905 1.00 8.90 H new ATOM 76 N VAL A 5 1.031 -6.754 3.105 1.00 4.44 N ATOM 77 CA VAL A 5 -0.087 -5.807 3.307 1.00 3.87 C ATOM 78 C VAL A 5 -0.995 -6.381 4.274 1.00 4.93 C ATOM 79 O VAL A 5 -1.717 -7.307 3.887 1.00 6.84 O ATOM 80 CB VAL A 5 -0.778 -5.436 2.059 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.859 -4.414 2.289 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.356 -4.879 1.157 1.00 9.13 C ATOM 0 H VAL A 5 0.703 -7.659 2.768 1.00 4.44 H new ATOM 0 HA VAL A 5 0.321 -4.868 3.682 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.296 -6.282 1.608 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.339 -4.173 1.341 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.600 -4.817 2.979 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.421 -3.511 2.714 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.060 -4.573 0.197 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.818 -4.020 1.643 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.107 -5.653 0.997 1.00 9.13 H new ATOM 92 N LYS A 6 -1.031 -5.911 5.518 1.00 6.04 N ATOM 93 CA LYS A 6 -2.117 -6.300 6.460 1.00 6.12 C ATOM 94 C LYS A 6 -3.417 -5.535 6.321 1.00 6.57 C ATOM 95 O LYS A 6 -3.577 -4.397 6.679 1.00 5.76 O ATOM 96 CB LYS A 6 -1.787 -6.262 7.918 1.00 7.45 C ATOM 97 CG LYS A 6 -0.548 -7.199 8.215 1.00 11.12 C ATOM 98 CD LYS A 6 -0.309 -7.378 9.701 1.00 14.54 C ATOM 99 CE LYS A 6 -1.341 -8.160 10.516 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.687 -9.411 9.804 1.00 20.55 N ATOM 0 H LYS A 6 -0.340 -5.270 5.908 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.237 -7.333 6.133 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.562 -5.240 8.222 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.648 -6.586 8.503 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.713 -8.173 7.755 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.344 -6.776 7.754 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.655 -7.872 9.825 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.218 -6.386 10.144 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.942 -8.390 11.504 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.235 -7.555 10.666 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.268 -10.013 10.422 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.221 -9.183 8.941 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.815 -9.917 9.548 1.00 20.55 H new ATOM 114 N THR A 7 -4.480 -6.177 5.776 1.00 7.41 N ATOM 115 CA THR A 7 -5.838 -5.666 5.717 1.00 7.48 C ATOM 116 C THR A 7 -6.714 -6.152 6.921 1.00 8.75 C ATOM 117 O THR A 7 -6.371 -7.102 7.595 1.00 8.58 O ATOM 118 CB THR A 7 -6.402 -5.859 4.321 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.783 -5.495 4.151 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.294 -7.331 4.034 1.00 9.17 C ATOM 0 H THR A 7 -4.392 -7.101 5.353 1.00 7.41 H new ATOM 0 HA THR A 7 -5.844 -4.587 5.868 1.00 7.48 H new ATOM 0 HB THR A 7 -5.838 -5.206 3.655 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.051 -5.653 3.222 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.686 -7.537 3.038 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.249 -7.635 4.083 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.869 -7.889 4.773 1.00 9.17 H new ATOM 128 N LEU A 8 -7.870 -5.475 7.207 1.00 9.84 N ATOM 129 CA LEU A 8 -8.592 -5.662 8.445 1.00 14.15 C ATOM 130 C LEU A 8 -9.500 -6.891 8.483 1.00 17.37 C ATOM 131 O LEU A 8 -10.180 -7.174 9.439 1.00 17.01 O ATOM 132 CB LEU A 8 -9.520 -4.453 8.776 1.00 16.63 C ATOM 133 CG LEU A 8 -8.806 -3.218 9.310 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.823 -2.097 9.477 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.185 -3.498 10.719 1.00 18.59 C ATOM 0 H LEU A 8 -8.298 -4.799 6.574 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.786 -5.780 9.169 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.066 -4.176 7.874 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.259 -4.773 9.511 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.018 -2.948 8.607 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.324 -1.207 9.859 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.278 -1.872 8.512 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.596 -2.409 10.179 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.681 -2.601 11.079 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.976 -3.775 11.417 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.466 -4.313 10.644 1.00 18.59 H new ATOM 147 N THR A 9 -9.403 -7.804 7.516 1.00 18.33 N ATOM 148 CA THR A 9 -10.129 -9.068 7.439 1.00 19.24 C ATOM 149 C THR A 9 -9.350 -10.181 8.248 1.00 19.48 C ATOM 150 O THR A 9 -9.843 -11.302 8.543 1.00 23.14 O ATOM 151 CB THR A 9 -10.403 -9.666 6.086 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.208 -9.693 5.323 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.263 -8.790 5.321 1.00 19.70 C ATOM 0 H THR A 9 -8.779 -7.671 6.720 1.00 18.33 H new ATOM 0 HA THR A 9 -11.101 -8.785 7.842 1.00 19.24 H new ATOM 0 HB THR A 9 -10.834 -10.653 6.254 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.390 -10.085 4.443 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.455 -9.232 4.343 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.206 -8.654 5.850 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.776 -7.823 5.193 1.00 19.70 H new ATOM 161 N GLY A 10 -8.109 -9.944 8.575 1.00 19.43 N ATOM 162 CA GLY A 10 -7.247 -11.012 9.093 1.00 18.74 C ATOM 163 C GLY A 10 -6.474 -11.687 8.002 1.00 17.62 C ATOM 164 O GLY A 10 -5.876 -12.728 8.146 1.00 19.74 O ATOM 0 H GLY A 10 -7.659 -9.032 8.499 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.554 -10.596 9.824 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.857 -11.749 9.615 1.00 18.74 H new ATOM 168 N LYS A 11 -6.383 -11.072 6.820 1.00 13.56 N ATOM 169 CA LYS A 11 -5.567 -11.559 5.673 1.00 11.91 C ATOM 170 C LYS A 11 -4.321 -10.762 5.483 1.00 10.18 C ATOM 171 O LYS A 11 -4.252 -9.520 5.746 1.00 9.10 O ATOM 172 CB LYS A 11 -6.359 -11.538 4.381 1.00 13.43 C ATOM 173 CG LYS A 11 -5.692 -12.031 3.120 1.00 16.69 C ATOM 174 CD LYS A 11 -6.596 -12.133 1.858 1.00 17.92 C ATOM 175 CE LYS A 11 -5.839 -12.700 0.646 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.764 -12.658 -0.516 1.00 21.93 N ATOM 0 H LYS A 11 -6.879 -10.204 6.616 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.292 -12.585 5.919 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.259 -12.133 4.534 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.681 -10.511 4.206 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.859 -11.367 2.891 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.269 -13.016 3.319 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.454 -12.768 2.078 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.986 -11.145 1.611 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -4.943 -12.113 0.444 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.514 -13.722 0.841 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.975 -13.628 -0.827 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.647 -12.183 -0.240 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.318 -12.133 -1.296 1.00 21.93 H new ATOM 190 N THR A 12 -3.247 -11.427 5.050 1.00 9.63 N ATOM 191 CA THR A 12 -1.969 -10.734 4.856 1.00 9.85 C ATOM 192 C THR A 12 -1.652 -10.928 3.399 1.00 11.66 C ATOM 193 O THR A 12 -1.569 -12.045 2.921 1.00 12.33 O ATOM 194 CB THR A 12 -0.815 -11.267 5.641 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.124 -11.251 7.011 1.00 10.91 O ATOM 196 CG2 THR A 12 0.447 -10.382 5.381 1.00 9.63 C ATOM 0 H THR A 12 -3.234 -12.423 4.831 1.00 9.63 H new ATOM 0 HA THR A 12 -2.089 -9.704 5.191 1.00 9.85 H new ATOM 0 HB THR A 12 -0.612 -12.292 5.330 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.365 -11.603 7.522 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.289 -10.771 5.954 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.692 -10.400 4.319 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.242 -9.357 5.689 1.00 9.63 H new ATOM 204 N ILE A 13 -1.553 -9.849 2.662 1.00 10.42 N ATOM 205 CA ILE A 13 -1.449 -9.903 1.224 1.00 11.84 C ATOM 206 C ILE A 13 -0.042 -9.710 0.762 1.00 10.55 C ATOM 207 O ILE A 13 0.530 -8.701 1.027 1.00 11.92 O ATOM 208 CB ILE A 13 -2.360 -8.860 0.457 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.682 -8.514 1.108 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.603 -9.326 -0.968 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.471 -7.328 0.535 1.00 16.46 C ATOM 0 H ILE A 13 -1.542 -8.904 3.045 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.806 -10.903 0.978 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.785 -7.934 0.487 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.320 -9.396 1.060 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.494 -8.314 2.163 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.231 -8.601 -1.486 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.650 -9.418 -1.488 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.103 -10.294 -0.954 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.394 -7.198 1.100 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.870 -6.422 0.609 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.709 -7.521 -0.511 1.00 16.46 H new ATOM 223 N THR A 14 0.606 -10.675 0.084 1.00 9.39 N ATOM 224 CA THR A 14 1.958 -10.615 -0.499 1.00 9.63 C ATOM 225 C THR A 14 1.890 -9.948 -1.848 1.00 11.20 C ATOM 226 O THR A 14 1.123 -10.397 -2.706 1.00 11.63 O ATOM 227 CB THR A 14 2.534 -12.055 -0.819 1.00 10.38 C ATOM 228 OG1 THR A 14 2.521 -12.905 0.349 1.00 16.30 O ATOM 229 CG2 THR A 14 3.991 -11.948 -1.295 1.00 11.66 C ATOM 0 H THR A 14 0.167 -11.581 -0.082 1.00 9.39 H new ATOM 0 HA THR A 14 2.578 -10.090 0.228 1.00 9.63 H new ATOM 0 HB THR A 14 1.899 -12.486 -1.593 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.881 -13.786 0.116 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.377 -12.944 -1.512 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.035 -11.337 -2.197 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.596 -11.487 -0.514 1.00 11.66 H new ATOM 237 N LEU A 15 2.791 -8.933 -2.032 1.00 8.29 N ATOM 238 CA LEU A 15 2.986 -8.244 -3.318 1.00 9.03 C ATOM 239 C LEU A 15 4.477 -8.274 -3.723 1.00 8.59 C ATOM 240 O LEU A 15 5.327 -8.447 -2.816 1.00 7.79 O ATOM 241 CB LEU A 15 2.593 -6.730 -3.267 1.00 11.08 C ATOM 242 CG LEU A 15 1.217 -6.435 -2.874 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.004 -4.859 -2.681 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.133 -7.048 -3.726 1.00 15.27 C ATOM 0 H LEU A 15 3.393 -8.582 -1.287 1.00 8.29 H new ATOM 0 HA LEU A 15 2.347 -8.772 -4.026 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.264 -6.225 -2.572 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.769 -6.297 -4.252 1.00 11.08 H new ATOM 0 HG LEU A 15 1.096 -6.940 -1.916 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.028 -4.664 -2.389 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.676 -4.493 -1.905 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.219 -4.345 -3.618 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.843 -6.758 -3.337 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.234 -6.695 -4.752 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.224 -8.134 -3.705 1.00 15.27 H new ATOM 256 N GLU A 16 4.777 -8.252 -5.058 1.00 11.04 N ATOM 257 CA GLU A 16 6.045 -8.197 -5.612 1.00 11.50 C ATOM 258 C GLU A 16 6.204 -6.745 -6.184 1.00 10.13 C ATOM 259 O GLU A 16 5.390 -6.283 -6.981 1.00 9.83 O ATOM 260 CB GLU A 16 6.372 -9.335 -6.648 1.00 17.22 C ATOM 261 CG GLU A 16 7.659 -9.138 -7.373 1.00 23.33 C ATOM 262 CD GLU A 16 8.895 -9.600 -6.572 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.768 -10.747 -6.062 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.027 -9.035 -6.694 1.00 28.90 O ATOM 0 H GLU A 16 4.047 -8.276 -5.769 1.00 11.04 H new ATOM 0 HA GLU A 16 6.792 -8.397 -4.844 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.403 -10.291 -6.125 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.562 -9.395 -7.375 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.623 -9.683 -8.316 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.770 -8.082 -7.620 1.00 23.33 H new ATOM 271 N VAL A 17 7.261 -6.106 -5.766 1.00 8.99 N ATOM 272 CA VAL A 17 7.594 -4.671 -5.974 1.00 8.85 C ATOM 273 C VAL A 17 9.146 -4.515 -6.156 1.00 8.04 C ATOM 274 O VAL A 17 9.916 -5.476 -6.079 1.00 8.99 O ATOM 275 CB VAL A 17 7.166 -3.771 -4.803 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.600 -3.608 -4.718 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.740 -4.327 -3.467 1.00 10.54 C ATOM 0 H VAL A 17 7.984 -6.585 -5.228 1.00 8.99 H new ATOM 0 HA VAL A 17 7.045 -4.355 -6.861 1.00 8.85 H new ATOM 0 HB VAL A 17 7.576 -2.777 -4.981 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.346 -2.964 -3.876 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.230 -3.161 -5.641 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.139 -4.586 -4.579 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.432 -3.683 -2.643 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.362 -5.336 -3.300 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.828 -4.352 -3.521 1.00 10.54 H new ATOM 287 N GLU A 18 9.614 -3.254 -6.429 1.00 7.29 N ATOM 288 CA GLU A 18 11.069 -2.900 -6.373 1.00 7.08 C ATOM 289 C GLU A 18 11.218 -1.636 -5.670 1.00 6.45 C ATOM 290 O GLU A 18 10.246 -0.928 -5.465 1.00 5.28 O ATOM 291 CB GLU A 18 11.560 -2.812 -7.865 1.00 10.28 C ATOM 292 CG GLU A 18 10.755 -1.744 -8.671 1.00 12.65 C ATOM 293 CD GLU A 18 11.340 -1.491 -10.035 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.242 -2.388 -10.932 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.933 -0.396 -10.311 1.00 14.33 O ATOM 0 H GLU A 18 9.009 -2.475 -6.687 1.00 7.29 H new ATOM 0 HA GLU A 18 11.665 -3.638 -5.835 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.621 -2.562 -7.886 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.453 -3.786 -8.342 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.722 -2.076 -8.778 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.733 -0.810 -8.109 1.00 12.65 H new ATOM 302 N PRO A 19 12.395 -1.151 -5.272 1.00 7.24 N ATOM 303 CA PRO A 19 12.530 0.087 -4.473 1.00 7.07 C ATOM 304 C PRO A 19 12.068 1.334 -5.101 1.00 6.65 C ATOM 305 O PRO A 19 11.467 2.183 -4.391 1.00 6.37 O ATOM 306 CB PRO A 19 14.051 0.217 -4.134 1.00 7.61 C ATOM 307 CG PRO A 19 14.483 -1.276 -4.221 1.00 8.16 C ATOM 308 CD PRO A 19 13.653 -1.913 -5.313 1.00 7.49 C ATOM 0 HA PRO A 19 11.876 -0.022 -3.608 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.584 0.846 -4.847 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.222 0.642 -3.145 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.546 -1.357 -4.447 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.320 -1.781 -3.269 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.139 -1.834 -6.285 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.487 -2.974 -5.125 1.00 7.49 H new ATOM 316 N SER A 20 12.210 1.523 -6.401 1.00 6.80 N ATOM 317 CA SER A 20 11.756 2.732 -7.123 1.00 6.28 C ATOM 318 C SER A 20 10.311 2.741 -7.593 1.00 8.45 C ATOM 319 O SER A 20 9.890 3.682 -8.204 1.00 7.26 O ATOM 320 CB SER A 20 12.684 2.974 -8.377 1.00 8.57 C ATOM 321 OG SER A 20 14.076 3.012 -8.057 1.00 11.13 O ATOM 0 H SER A 20 12.652 0.835 -7.011 1.00 6.80 H new ATOM 0 HA SER A 20 11.824 3.526 -6.380 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.509 2.184 -9.107 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.403 3.914 -8.851 1.00 8.57 H new ATOM 0 HG SER A 20 14.596 3.163 -8.874 1.00 11.13 H new ATOM 327 N ASP A 21 9.497 1.658 -7.301 1.00 7.50 N ATOM 328 CA ASP A 21 8.075 1.632 -7.494 1.00 7.70 C ATOM 329 C ASP A 21 7.414 2.538 -6.522 1.00 7.08 C ATOM 330 O ASP A 21 7.837 2.780 -5.395 1.00 8.11 O ATOM 331 CB ASP A 21 7.569 0.232 -7.496 1.00 11.00 C ATOM 332 CG ASP A 21 7.433 -0.221 -8.944 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.235 0.082 -9.835 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.446 -1.008 -9.185 1.00 18.03 O ATOM 0 H ASP A 21 9.863 0.786 -6.920 1.00 7.50 H new ATOM 0 HA ASP A 21 7.818 2.022 -8.479 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.254 -0.421 -6.956 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.607 0.175 -6.987 1.00 11.00 H new ATOM 339 N THR A 22 6.210 3.091 -6.914 1.00 5.37 N ATOM 340 CA THR A 22 5.424 4.032 -6.112 1.00 6.01 C ATOM 341 C THR A 22 4.290 3.403 -5.390 1.00 8.01 C ATOM 342 O THR A 22 3.885 2.289 -5.615 1.00 8.11 O ATOM 343 CB THR A 22 4.820 5.167 -6.952 1.00 8.92 C ATOM 344 OG1 THR A 22 4.148 4.817 -8.165 1.00 10.22 O ATOM 345 CG2 THR A 22 6.037 6.037 -7.320 1.00 9.65 C ATOM 0 H THR A 22 5.777 2.875 -7.812 1.00 5.37 H new ATOM 0 HA THR A 22 6.153 4.416 -5.398 1.00 6.01 H new ATOM 0 HB THR A 22 4.033 5.629 -6.356 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.812 5.629 -8.599 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.710 6.882 -7.925 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.510 6.404 -6.409 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.753 5.441 -7.886 1.00 9.65 H new ATOM 353 N ILE A 23 3.752 4.158 -4.470 1.00 8.32 N ATOM 354 CA ILE A 23 2.529 3.832 -3.695 1.00 9.92 C ATOM 355 C ILE A 23 1.302 3.617 -4.581 1.00 10.01 C ATOM 356 O ILE A 23 0.593 2.626 -4.385 1.00 8.71 O ATOM 357 CB ILE A 23 2.328 4.898 -2.655 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.613 5.014 -1.767 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.009 4.652 -1.843 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.236 3.747 -1.161 1.00 12.30 C ATOM 0 H ILE A 23 4.151 5.060 -4.210 1.00 8.32 H new ATOM 0 HA ILE A 23 2.666 2.872 -3.196 1.00 9.92 H new ATOM 0 HB ILE A 23 2.190 5.867 -3.135 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.382 5.499 -2.368 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.380 5.688 -0.943 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.889 5.438 -1.098 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.156 4.662 -2.522 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.064 3.684 -1.344 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.116 4.018 -0.578 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.508 3.258 -0.514 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.526 3.066 -1.961 1.00 12.30 H new ATOM 372 N GLU A 24 1.095 4.406 -5.615 1.00 9.54 N ATOM 373 CA GLU A 24 0.097 4.196 -6.701 1.00 11.81 C ATOM 374 C GLU A 24 0.352 2.871 -7.488 1.00 11.14 C ATOM 375 O GLU A 24 -0.629 2.167 -7.798 1.00 10.62 O ATOM 376 CB GLU A 24 -0.019 5.411 -7.647 1.00 19.24 C ATOM 377 CG GLU A 24 -1.158 5.334 -8.629 1.00 27.76 C ATOM 378 CD GLU A 24 -1.319 6.650 -9.458 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.315 7.156 -10.026 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.508 7.127 -9.660 1.00 36.51 O ATOM 0 H GLU A 24 1.634 5.261 -5.749 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.869 4.095 -6.207 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.135 6.313 -7.046 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.914 5.514 -8.200 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.993 4.498 -9.308 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.084 5.130 -8.092 1.00 27.76 H new ATOM 387 N ASN A 25 1.625 2.387 -7.737 1.00 9.43 N ATOM 388 CA ASN A 25 1.854 1.073 -8.266 1.00 10.96 C ATOM 389 C ASN A 25 1.440 0.008 -7.168 1.00 9.68 C ATOM 390 O ASN A 25 0.840 -1.013 -7.528 1.00 9.33 O ATOM 391 CB ASN A 25 3.402 0.732 -8.685 1.00 16.78 C ATOM 392 CG ASN A 25 3.986 1.682 -9.745 1.00 22.31 C ATOM 393 OD1 ASN A 25 5.151 2.073 -9.592 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.245 2.075 -10.821 1.00 24.70 N ATOM 0 H ASN A 25 2.477 2.921 -7.565 1.00 9.43 H new ATOM 0 HA ASN A 25 1.261 1.033 -9.180 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.027 0.772 -7.793 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.449 -0.290 -9.062 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.649 2.702 -11.517 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.287 1.742 -10.929 1.00 24.70 H new ATOM 401 N VAL A 26 1.675 0.235 -5.863 1.00 6.52 N ATOM 402 CA VAL A 26 1.344 -0.755 -4.867 1.00 5.53 C ATOM 403 C VAL A 26 -0.199 -0.998 -4.823 1.00 4.42 C ATOM 404 O VAL A 26 -0.726 -2.112 -4.860 1.00 3.40 O ATOM 405 CB VAL A 26 1.925 -0.464 -3.555 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.406 -1.419 -2.419 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.461 -0.602 -3.734 1.00 8.12 C ATOM 0 H VAL A 26 2.089 1.091 -5.493 1.00 6.52 H new ATOM 0 HA VAL A 26 1.809 -1.694 -5.168 1.00 5.53 H new ATOM 0 HB VAL A 26 1.632 0.535 -3.233 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.876 -1.149 -1.473 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.324 -1.321 -2.327 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.657 -2.450 -2.667 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.958 -0.396 -2.786 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.700 -1.615 -4.057 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.805 0.109 -4.485 1.00 8.12 H new ATOM 417 N LYS A 27 -0.922 0.131 -4.868 1.00 2.64 N ATOM 418 CA LYS A 27 -2.350 0.192 -4.871 1.00 4.14 C ATOM 419 C LYS A 27 -2.987 -0.505 -6.097 1.00 5.58 C ATOM 420 O LYS A 27 -3.944 -1.247 -5.973 1.00 4.11 O ATOM 421 CB LYS A 27 -2.937 1.598 -4.797 1.00 3.97 C ATOM 422 CG LYS A 27 -2.694 2.345 -3.498 1.00 7.45 C ATOM 423 CD LYS A 27 -3.174 3.806 -3.715 1.00 9.02 C ATOM 424 CE LYS A 27 -3.386 4.639 -2.422 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.203 5.865 -2.693 1.00 15.47 N ATOM 0 H LYS A 27 -0.487 1.053 -4.904 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.601 -0.339 -3.953 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.525 2.187 -5.616 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.013 1.532 -4.961 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.239 1.878 -2.677 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.637 2.322 -3.232 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.445 4.320 -4.342 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.112 3.783 -4.270 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.883 4.027 -1.670 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.419 4.927 -2.010 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.313 6.410 -1.814 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.724 6.451 -3.406 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.140 5.586 -3.048 1.00 15.47 H new ATOM 439 N ALA A 28 -2.361 -0.408 -7.313 1.00 6.61 N ATOM 440 CA ALA A 28 -2.630 -1.143 -8.510 1.00 7.74 C ATOM 441 C ALA A 28 -2.453 -2.671 -8.448 1.00 9.17 C ATOM 442 O ALA A 28 -3.226 -3.507 -8.909 1.00 11.45 O ATOM 443 CB ALA A 28 -1.696 -0.508 -9.558 1.00 7.68 C ATOM 0 H ALA A 28 -1.597 0.254 -7.450 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.693 -1.065 -8.740 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.831 -1.009 -10.517 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.935 0.550 -9.665 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.660 -0.616 -9.235 1.00 7.68 H new ATOM 449 N LYS A 29 -1.353 -3.114 -7.756 1.00 8.96 N ATOM 450 CA LYS A 29 -1.082 -4.511 -7.329 1.00 7.90 C ATOM 451 C LYS A 29 -2.086 -5.056 -6.324 1.00 6.92 C ATOM 452 O LYS A 29 -2.523 -6.169 -6.550 1.00 6.87 O ATOM 453 CB LYS A 29 0.347 -4.528 -6.786 1.00 10.28 C ATOM 454 CG LYS A 29 1.499 -4.424 -7.897 1.00 14.94 C ATOM 455 CD LYS A 29 2.856 -3.956 -7.276 1.00 19.69 C ATOM 456 CE LYS A 29 3.857 -3.469 -8.300 1.00 22.63 C ATOM 457 NZ LYS A 29 4.271 -4.558 -9.229 1.00 24.98 N ATOM 0 H LYS A 29 -0.609 -2.476 -7.475 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.190 -5.180 -8.183 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.463 -3.700 -6.086 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.493 -5.447 -6.219 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.632 -5.394 -8.376 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.193 -3.724 -8.675 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.662 -3.156 -6.562 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.294 -4.783 -6.717 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.423 -2.649 -8.872 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.735 -3.072 -7.790 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.944 -4.182 -9.927 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.724 -5.322 -8.688 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.434 -4.931 -9.722 1.00 24.98 H new ATOM 471 N ILE A 30 -2.492 -4.283 -5.225 1.00 4.57 N ATOM 472 CA ILE A 30 -3.620 -4.625 -4.341 1.00 5.58 C ATOM 473 C ILE A 30 -4.916 -4.695 -5.082 1.00 7.26 C ATOM 474 O ILE A 30 -5.660 -5.642 -4.950 1.00 9.46 O ATOM 475 CB ILE A 30 -3.722 -3.720 -3.082 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.432 -3.801 -2.303 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.008 -3.903 -2.230 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.394 -2.772 -1.196 1.00 2.00 C ATOM 0 H ILE A 30 -2.024 -3.416 -4.960 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.402 -5.626 -3.969 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.848 -2.694 -3.428 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.323 -4.799 -1.879 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.588 -3.646 -2.975 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.979 -3.225 -1.377 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.883 -3.681 -2.840 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.066 -4.932 -1.874 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.452 -2.856 -0.653 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.478 -1.773 -1.625 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.224 -2.944 -0.511 1.00 2.00 H new ATOM 490 N GLN A 31 -5.211 -3.770 -6.004 1.00 7.06 N ATOM 491 CA GLN A 31 -6.344 -3.841 -6.903 1.00 8.67 C ATOM 492 C GLN A 31 -6.379 -5.089 -7.765 1.00 10.90 C ATOM 493 O GLN A 31 -7.402 -5.747 -7.896 1.00 9.63 O ATOM 494 CB GLN A 31 -6.470 -2.612 -7.861 1.00 9.12 C ATOM 495 CG GLN A 31 -7.809 -2.575 -8.705 1.00 10.76 C ATOM 496 CD GLN A 31 -7.998 -1.384 -9.650 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.949 -0.597 -9.522 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.950 -1.223 -10.494 1.00 14.76 N ATOM 0 H GLN A 31 -4.645 -2.932 -6.140 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.185 -3.857 -6.209 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.402 -1.698 -7.271 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.623 -2.613 -8.547 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.863 -3.489 -9.296 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.649 -2.594 -8.010 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.212 -1.926 -10.530 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.899 -0.399 -11.093 1.00 14.76 H new ATOM 507 N ASP A 32 -5.181 -5.573 -8.257 1.00 10.93 N ATOM 508 CA ASP A 32 -5.091 -6.771 -9.037 1.00 14.01 C ATOM 509 C ASP A 32 -5.514 -7.979 -8.165 1.00 14.04 C ATOM 510 O ASP A 32 -6.311 -8.805 -8.669 1.00 13.39 O ATOM 511 CB ASP A 32 -3.700 -6.961 -9.641 1.00 18.01 C ATOM 512 CG ASP A 32 -3.847 -8.074 -10.656 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.335 -7.829 -11.792 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.394 -9.208 -10.374 1.00 26.29 O ATOM 0 H ASP A 32 -4.284 -5.114 -8.100 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.773 -6.690 -9.883 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.349 -6.043 -10.113 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.972 -7.224 -8.874 1.00 18.01 H new ATOM 519 N LYS A 33 -5.107 -8.043 -6.897 1.00 14.22 N ATOM 520 CA LYS A 33 -5.449 -9.119 -5.938 1.00 14.00 C ATOM 521 C LYS A 33 -6.863 -9.046 -5.457 1.00 12.37 C ATOM 522 O LYS A 33 -7.717 -9.914 -5.754 1.00 12.17 O ATOM 523 CB LYS A 33 -4.515 -9.027 -4.727 1.00 18.62 C ATOM 524 CG LYS A 33 -3.000 -9.107 -5.009 1.00 24.00 C ATOM 525 CD LYS A 33 -2.352 -10.481 -4.994 1.00 27.61 C ATOM 526 CE LYS A 33 -0.822 -10.503 -5.308 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.145 -11.851 -5.273 1.00 30.06 N ATOM 0 H LYS A 33 -4.509 -7.327 -6.485 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.330 -10.066 -6.465 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.716 -8.087 -4.214 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.775 -9.829 -4.036 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.816 -8.660 -5.986 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.488 -8.487 -4.273 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.511 -10.928 -4.013 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.864 -11.113 -5.719 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.671 -10.071 -6.297 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.318 -9.850 -4.595 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.864 -11.738 -5.497 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.245 -12.265 -4.324 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.587 -12.480 -5.974 1.00 30.06 H new ATOM 541 N GLU A 34 -7.244 -7.981 -4.714 1.00 10.11 N ATOM 542 CA GLU A 34 -8.477 -8.014 -3.858 1.00 10.07 C ATOM 543 C GLU A 34 -9.629 -7.263 -4.535 1.00 9.32 C ATOM 544 O GLU A 34 -10.735 -7.333 -3.960 1.00 11.61 O ATOM 545 CB GLU A 34 -8.075 -7.495 -2.462 1.00 14.77 C ATOM 546 CG GLU A 34 -7.034 -8.283 -1.579 1.00 18.75 C ATOM 547 CD GLU A 34 -7.236 -9.792 -1.414 1.00 22.28 C ATOM 548 OE1 GLU A 34 -6.785 -10.637 -2.272 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.940 -10.207 -0.443 1.00 21.95 O ATOM 0 H GLU A 34 -6.733 -7.099 -4.682 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.870 -9.023 -3.731 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.684 -6.486 -2.595 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.990 -7.407 -1.877 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.044 -8.122 -2.005 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.030 -7.835 -0.585 1.00 18.75 H new ATOM 556 N GLY A 35 -9.364 -6.604 -5.687 1.00 7.22 N ATOM 557 CA GLY A 35 -10.315 -5.820 -6.426 1.00 6.29 C ATOM 558 C GLY A 35 -10.577 -4.420 -5.925 1.00 6.93 C ATOM 559 O GLY A 35 -11.539 -3.845 -6.458 1.00 7.41 O ATOM 0 H GLY A 35 -8.442 -6.620 -6.122 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.971 -5.753 -7.458 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.262 -6.359 -6.440 1.00 6.29 H new ATOM 563 N ILE A 36 -9.758 -3.874 -4.952 1.00 5.86 N ATOM 564 CA ILE A 36 -9.977 -2.568 -4.406 1.00 6.07 C ATOM 565 C ILE A 36 -9.541 -1.426 -5.338 1.00 6.36 C ATOM 566 O ILE A 36 -8.370 -1.390 -5.797 1.00 6.18 O ATOM 567 CB ILE A 36 -9.355 -2.291 -3.003 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.685 -3.457 -2.057 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.000 -1.047 -2.472 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.639 -3.495 -0.882 1.00 9.49 C ATOM 0 H ILE A 36 -8.950 -4.358 -4.560 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.061 -2.579 -4.292 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.273 -2.181 -3.076 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.692 -3.340 -1.657 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.667 -4.399 -2.605 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.591 -0.817 -1.488 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.802 -0.217 -3.150 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.076 -1.201 -2.391 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.874 -4.322 -0.212 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.638 -3.632 -1.290 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.679 -2.557 -0.328 1.00 9.49 H new ATOM 582 N PRO A 37 -10.384 -0.377 -5.606 1.00 8.65 N ATOM 583 CA PRO A 37 -9.892 0.779 -6.366 1.00 9.18 C ATOM 584 C PRO A 37 -8.805 1.654 -5.711 1.00 9.85 C ATOM 585 O PRO A 37 -9.059 1.991 -4.544 1.00 8.51 O ATOM 586 CB PRO A 37 -11.185 1.565 -6.685 1.00 11.42 C ATOM 587 CG PRO A 37 -12.312 0.498 -6.476 1.00 9.27 C ATOM 588 CD PRO A 37 -11.822 -0.206 -5.204 1.00 8.33 C ATOM 0 HA PRO A 37 -9.339 0.436 -7.240 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.311 2.420 -6.020 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.180 1.952 -7.704 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.292 0.955 -6.342 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.393 -0.187 -7.320 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -11.944 0.401 -4.307 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.328 -1.153 -5.019 1.00 8.33 H new ATOM 596 N PRO A 38 -7.678 2.130 -6.291 1.00 8.71 N ATOM 597 CA PRO A 38 -6.666 2.927 -5.638 1.00 9.08 C ATOM 598 C PRO A 38 -7.176 4.150 -4.868 1.00 9.28 C ATOM 599 O PRO A 38 -6.524 4.460 -3.905 1.00 6.50 O ATOM 600 CB PRO A 38 -5.673 3.362 -6.760 1.00 10.31 C ATOM 601 CG PRO A 38 -5.757 2.170 -7.720 1.00 10.81 C ATOM 602 CD PRO A 38 -7.210 1.686 -7.607 1.00 12.00 C ATOM 0 HA PRO A 38 -6.205 2.317 -4.861 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.975 4.295 -7.236 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.663 3.511 -6.379 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.515 2.465 -8.741 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.054 1.385 -7.440 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.825 2.106 -8.403 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.269 0.601 -7.697 1.00 12.00 H new ATOM 610 N ASP A 39 -8.233 4.839 -5.341 1.00 11.20 N ATOM 611 CA ASP A 39 -8.720 6.078 -4.666 1.00 14.96 C ATOM 612 C ASP A 39 -9.453 5.697 -3.359 1.00 13.99 C ATOM 613 O ASP A 39 -9.556 6.486 -2.399 1.00 13.75 O ATOM 614 CB ASP A 39 -9.670 6.752 -5.586 1.00 24.16 C ATOM 615 CG ASP A 39 -8.881 7.398 -6.753 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.681 6.704 -7.793 1.00 35.55 O ATOM 617 OD2 ASP A 39 -8.628 8.641 -6.751 1.00 34.22 O ATOM 0 H ASP A 39 -8.763 4.573 -6.171 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.886 6.737 -4.426 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.391 6.033 -5.974 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.236 7.513 -5.049 1.00 24.16 H new ATOM 622 N GLN A 40 -9.848 4.399 -3.158 1.00 11.60 N ATOM 623 CA GLN A 40 -10.513 3.895 -2.004 1.00 10.76 C ATOM 624 C GLN A 40 -9.626 3.039 -1.099 1.00 8.01 C ATOM 625 O GLN A 40 -10.158 2.268 -0.272 1.00 8.96 O ATOM 626 CB GLN A 40 -11.836 3.095 -2.363 1.00 11.14 C ATOM 627 CG GLN A 40 -12.868 3.920 -3.134 1.00 14.85 C ATOM 628 CD GLN A 40 -14.009 3.028 -3.664 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.686 2.399 -2.826 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.296 2.904 -4.972 1.00 18.16 N ATOM 0 H GLN A 40 -9.683 3.675 -3.857 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.782 4.790 -1.443 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.570 2.219 -2.954 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.291 2.731 -1.441 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.279 4.693 -2.485 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.383 4.428 -3.967 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.748 3.414 -5.665 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.061 2.300 -5.271 1.00 18.16 H new ATOM 639 N GLN A 41 -8.277 3.211 -1.217 1.00 6.52 N ATOM 640 CA GLN A 41 -7.218 2.512 -0.428 1.00 3.87 C ATOM 641 C GLN A 41 -6.439 3.578 0.386 1.00 4.79 C ATOM 642 O GLN A 41 -6.031 4.597 -0.099 1.00 6.34 O ATOM 643 CB GLN A 41 -6.237 1.789 -1.387 1.00 4.20 C ATOM 644 CG GLN A 41 -6.928 0.671 -2.091 1.00 3.20 C ATOM 645 CD GLN A 41 -5.918 -0.093 -2.941 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.792 -0.309 -2.435 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.180 -0.635 -4.159 1.00 7.13 N ATOM 0 H GLN A 41 -7.882 3.867 -1.891 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.673 1.777 0.236 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.842 2.497 -2.115 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.387 1.403 -0.825 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.391 0.001 -1.366 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.728 1.062 -2.720 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.086 -0.481 -4.602 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.471 -1.196 -4.631 1.00 7.13 H new ATOM 656 N ARG A 42 -6.062 3.299 1.603 1.00 5.73 N ATOM 657 CA ARG A 42 -5.305 4.127 2.514 1.00 6.97 C ATOM 658 C ARG A 42 -4.198 3.239 2.960 1.00 7.15 C ATOM 659 O ARG A 42 -4.452 2.236 3.647 1.00 7.33 O ATOM 660 CB ARG A 42 -6.108 4.687 3.706 1.00 13.23 C ATOM 661 CG ARG A 42 -7.299 5.691 3.433 1.00 21.27 C ATOM 662 CD ARG A 42 -7.991 5.782 4.794 1.00 26.14 C ATOM 663 NE ARG A 42 -8.804 7.036 4.627 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.885 7.340 5.341 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.405 6.519 6.243 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.364 8.567 5.282 1.00 36.39 N ATOM 0 H ARG A 42 -6.297 2.401 2.026 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.967 5.036 2.016 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.515 3.838 4.255 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.403 5.188 4.370 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.938 6.663 3.098 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.973 5.318 2.662 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.615 4.912 4.997 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.277 5.861 5.614 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.505 7.702 3.915 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.975 5.610 6.414 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.235 6.796 6.766 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.907 9.265 4.696 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.192 8.818 5.823 1.00 36.39 H new ATOM 680 N LEU A 43 -2.968 3.580 2.612 1.00 4.65 N ATOM 681 CA LEU A 43 -1.845 2.703 2.877 1.00 3.51 C ATOM 682 C LEU A 43 -0.946 3.277 3.961 1.00 5.56 C ATOM 683 O LEU A 43 -0.325 4.315 3.823 1.00 4.19 O ATOM 684 CB LEU A 43 -1.006 2.378 1.577 1.00 3.74 C ATOM 685 CG LEU A 43 -1.657 1.380 0.633 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.776 1.304 -0.579 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.779 -0.029 1.268 1.00 6.41 C ATOM 0 H LEU A 43 -2.725 4.455 2.147 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.265 1.762 3.231 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.827 3.307 1.035 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.032 1.991 1.877 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.669 1.707 0.392 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.199 0.598 -1.293 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.707 2.289 -1.041 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.219 0.970 -0.285 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.250 -0.709 0.558 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.786 -0.401 1.523 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.387 0.030 2.171 1.00 6.41 H new ATOM 699 N ILE A 44 -0.833 2.471 5.025 1.00 4.58 N ATOM 700 CA ILE A 44 -0.240 2.990 6.246 1.00 5.55 C ATOM 701 C ILE A 44 1.087 2.306 6.432 1.00 5.46 C ATOM 702 O ILE A 44 1.258 1.098 6.388 1.00 6.04 O ATOM 703 CB ILE A 44 -1.215 2.823 7.422 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.324 3.903 7.421 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.497 2.929 8.836 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.269 3.995 6.135 1.00 13.90 C ATOM 0 H ILE A 44 -1.133 1.497 5.060 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.053 4.062 6.189 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.637 1.828 7.281 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.958 3.734 8.292 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.847 4.874 7.557 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.234 2.803 9.629 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.261 2.150 8.919 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.024 3.907 8.932 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.997 4.794 6.275 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.664 4.205 5.253 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.792 3.048 5.999 1.00 13.90 H new ATOM 718 N PHE A 45 2.106 3.113 6.801 1.00 6.75 N ATOM 719 CA PHE A 45 3.343 2.634 7.326 1.00 4.70 C ATOM 720 C PHE A 45 3.809 3.666 8.309 1.00 6.34 C ATOM 721 O PHE A 45 3.613 4.915 8.119 1.00 5.45 O ATOM 722 CB PHE A 45 4.404 2.388 6.254 1.00 5.51 C ATOM 723 CG PHE A 45 5.773 1.946 6.643 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.078 0.705 7.231 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.816 2.880 6.492 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.367 0.421 7.656 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.127 2.514 6.856 1.00 6.64 C ATOM 728 CZ PHE A 45 8.424 1.336 7.446 1.00 6.84 C ATOM 0 H PHE A 45 2.062 4.130 6.729 1.00 6.75 H new ATOM 0 HA PHE A 45 3.187 1.661 7.793 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.005 1.639 5.570 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.512 3.313 5.687 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.300 -0.034 7.353 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.613 3.866 6.101 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.567 -0.515 8.156 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.931 3.207 6.654 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.434 1.101 7.747 1.00 6.84 H new ATOM 738 N ALA A 46 4.358 3.219 9.463 1.00 6.53 N ATOM 739 CA ALA A 46 5.162 4.055 10.321 1.00 7.15 C ATOM 740 C ALA A 46 4.344 5.059 11.027 1.00 9.00 C ATOM 741 O ALA A 46 4.815 6.064 11.594 1.00 11.15 O ATOM 742 CB ALA A 46 6.456 4.591 9.601 1.00 8.99 C ATOM 0 H ALA A 46 4.243 2.265 9.806 1.00 6.53 H new ATOM 0 HA ALA A 46 5.568 3.438 11.122 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.025 5.214 10.291 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.070 3.749 9.282 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.170 5.181 8.730 1.00 8.99 H new ATOM 748 N GLY A 47 3.038 4.802 11.254 1.00 9.35 N ATOM 749 CA GLY A 47 2.064 5.664 11.804 1.00 11.68 C ATOM 750 C GLY A 47 1.418 6.615 10.809 1.00 11.14 C ATOM 751 O GLY A 47 0.572 7.393 11.250 1.00 13.93 O ATOM 0 H GLY A 47 2.640 3.892 11.023 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.284 5.059 12.266 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.525 6.250 12.598 1.00 11.68 H new ATOM 755 N LYS A 48 1.776 6.568 9.554 1.00 10.47 N ATOM 756 CA LYS A 48 1.410 7.540 8.506 1.00 8.82 C ATOM 757 C LYS A 48 0.922 6.949 7.198 1.00 7.68 C ATOM 758 O LYS A 48 1.302 5.890 6.703 1.00 6.47 O ATOM 759 CB LYS A 48 2.722 8.304 8.109 1.00 9.74 C ATOM 760 CG LYS A 48 3.368 9.113 9.274 1.00 14.14 C ATOM 761 CD LYS A 48 4.475 10.132 8.777 1.00 16.32 C ATOM 762 CE LYS A 48 5.675 9.466 8.099 1.00 20.04 C ATOM 763 NZ LYS A 48 6.747 10.402 7.800 1.00 23.92 N ATOM 0 H LYS A 48 2.364 5.816 9.194 1.00 10.47 H new ATOM 0 HA LYS A 48 0.603 8.134 8.935 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.449 7.584 7.735 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.498 8.986 7.289 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.589 9.661 9.805 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.813 8.420 9.988 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.020 10.835 8.079 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.828 10.713 9.629 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.059 8.676 8.745 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.346 8.991 7.175 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.532 9.896 7.342 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.393 11.143 7.161 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.084 10.838 8.682 1.00 23.92 H new ATOM 777 N GLN A 49 -0.031 7.706 6.616 1.00 8.89 N ATOM 778 CA GLN A 49 -0.615 7.367 5.362 1.00 7.18 C ATOM 779 C GLN A 49 0.288 7.864 4.302 1.00 8.23 C ATOM 780 O GLN A 49 0.663 9.041 4.314 1.00 9.70 O ATOM 781 CB GLN A 49 -1.909 8.066 5.141 1.00 11.67 C ATOM 782 CG GLN A 49 -2.667 7.490 3.843 1.00 15.82 C ATOM 783 CD GLN A 49 -3.976 8.091 3.518 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.102 8.588 2.393 1.00 23.23 O ATOM 785 NE2 GLN A 49 -5.028 8.126 4.436 1.00 20.67 N ATOM 0 H GLN A 49 -0.398 8.565 7.027 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.771 6.288 5.347 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.544 7.947 6.019 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.732 9.134 5.018 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.011 7.617 2.982 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.809 6.418 3.980 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.912 7.712 5.361 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.913 8.565 4.181 1.00 20.67 H new ATOM 794 N LEU A 50 0.648 6.994 3.390 1.00 6.51 N ATOM 795 CA LEU A 50 1.641 7.242 2.406 1.00 7.41 C ATOM 796 C LEU A 50 1.069 7.913 1.173 1.00 8.27 C ATOM 797 O LEU A 50 -0.105 7.801 0.822 1.00 8.34 O ATOM 798 CB LEU A 50 2.407 5.969 2.010 1.00 7.13 C ATOM 799 CG LEU A 50 2.946 5.123 3.250 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.799 4.012 2.680 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.746 5.939 4.257 1.00 9.11 C ATOM 0 H LEU A 50 0.235 6.064 3.321 1.00 6.51 H new ATOM 0 HA LEU A 50 2.350 7.928 2.869 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.754 5.337 1.409 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.251 6.247 1.379 1.00 7.13 H new ATOM 0 HG LEU A 50 2.091 4.746 3.811 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.193 3.402 3.493 1.00 8.14 H new ATOM 0 HD12 LEU A 50 3.194 3.390 2.020 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.626 4.442 2.115 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.077 5.292 5.069 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.615 6.375 3.764 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.120 6.735 4.660 1.00 9.11 H new ATOM 813 N GLU A 51 1.891 8.748 0.541 1.00 9.43 N ATOM 814 CA GLU A 51 1.541 9.490 -0.634 1.00 11.90 C ATOM 815 C GLU A 51 1.758 8.739 -1.906 1.00 11.49 C ATOM 816 O GLU A 51 2.763 8.107 -2.155 1.00 9.88 O ATOM 817 CB GLU A 51 2.230 10.882 -0.759 1.00 16.56 C ATOM 818 CG GLU A 51 2.108 11.719 0.483 1.00 26.06 C ATOM 819 CD GLU A 51 2.780 13.137 0.315 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.364 13.967 -0.581 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.697 13.444 1.121 1.00 33.44 O ATOM 0 H GLU A 51 2.846 8.921 0.855 1.00 9.43 H new ATOM 0 HA GLU A 51 0.473 9.654 -0.490 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.286 10.738 -0.989 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.792 11.423 -1.598 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.054 11.845 0.732 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.572 11.196 1.319 1.00 26.06 H new ATOM 828 N ASP A 52 0.767 8.742 -2.747 1.00 12.71 N ATOM 829 CA ASP A 52 0.619 8.038 -4.001 1.00 16.56 C ATOM 830 C ASP A 52 1.810 8.034 -4.993 1.00 15.83 C ATOM 831 O ASP A 52 2.252 7.012 -5.472 1.00 17.21 O ATOM 832 CB ASP A 52 -0.609 8.459 -4.817 1.00 21.05 C ATOM 833 CG ASP A 52 -1.811 8.500 -3.984 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.992 9.456 -3.190 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.665 7.556 -4.062 1.00 28.37 O ATOM 0 H ASP A 52 -0.061 9.305 -2.552 1.00 12.71 H new ATOM 0 HA ASP A 52 0.526 7.030 -3.596 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.436 9.440 -5.259 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.758 7.761 -5.641 1.00 21.05 H new ATOM 840 N GLY A 53 2.397 9.249 -5.201 1.00 15.00 N ATOM 841 CA GLY A 53 3.475 9.444 -6.113 1.00 11.77 C ATOM 842 C GLY A 53 4.871 9.185 -5.544 1.00 11.10 C ATOM 843 O GLY A 53 5.892 9.354 -6.189 1.00 11.25 O ATOM 0 H GLY A 53 2.106 10.100 -4.720 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.324 8.790 -6.972 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.436 10.469 -6.482 1.00 11.77 H new ATOM 847 N ARG A 54 4.938 8.930 -4.224 1.00 8.53 N ATOM 848 CA ARG A 54 6.219 8.689 -3.583 1.00 9.05 C ATOM 849 C ARG A 54 6.685 7.246 -3.701 1.00 8.96 C ATOM 850 O ARG A 54 5.799 6.372 -4.004 1.00 11.60 O ATOM 851 CB ARG A 54 6.174 8.985 -2.041 1.00 7.97 C ATOM 852 CG ARG A 54 6.078 10.475 -1.764 1.00 9.62 C ATOM 853 CD ARG A 54 7.317 11.215 -2.213 1.00 12.20 C ATOM 854 NE ARG A 54 7.319 12.573 -1.729 1.00 18.23 N ATOM 855 CZ ARG A 54 8.053 13.607 -2.204 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.055 13.355 -3.059 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.682 14.870 -1.802 1.00 23.38 N ATOM 0 H ARG A 54 4.131 8.888 -3.602 1.00 8.53 H new ATOM 0 HA ARG A 54 6.901 9.360 -4.105 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.319 8.475 -1.596 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.068 8.582 -1.566 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.206 10.883 -2.275 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.926 10.636 -0.697 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.205 10.696 -1.851 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.369 11.214 -3.302 1.00 12.20 H new ATOM 0 HE ARG A 54 6.701 12.777 -0.944 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.255 12.396 -3.342 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.617 14.123 -3.426 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.887 14.993 -1.175 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.202 15.683 -2.131 1.00 23.38 H new ATOM 871 N THR A 55 7.969 6.879 -3.538 1.00 9.05 N ATOM 872 CA THR A 55 8.466 5.442 -3.629 1.00 9.03 C ATOM 873 C THR A 55 8.488 4.692 -2.344 1.00 8.15 C ATOM 874 O THR A 55 8.538 5.307 -1.271 1.00 5.91 O ATOM 875 CB THR A 55 9.763 5.254 -4.427 1.00 11.15 C ATOM 876 OG1 THR A 55 10.826 5.962 -3.794 1.00 11.95 O ATOM 877 CG2 THR A 55 9.571 5.740 -5.843 1.00 11.71 C ATOM 0 H THR A 55 8.712 7.549 -3.339 1.00 9.05 H new ATOM 0 HA THR A 55 7.680 4.975 -4.223 1.00 9.03 H new ATOM 0 HB THR A 55 10.018 4.195 -4.456 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.674 6.926 -3.881 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.496 5.603 -6.403 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.772 5.171 -6.318 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.306 6.797 -5.832 1.00 11.71 H new ATOM 885 N LEU A 56 8.601 3.397 -2.417 1.00 6.91 N ATOM 886 CA LEU A 56 9.024 2.512 -1.288 1.00 8.29 C ATOM 887 C LEU A 56 10.406 2.919 -0.727 1.00 8.05 C ATOM 888 O LEU A 56 10.593 2.938 0.506 1.00 10.17 O ATOM 889 CB LEU A 56 9.121 1.017 -1.870 1.00 6.60 C ATOM 890 CG LEU A 56 7.844 0.509 -2.545 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.972 -1.007 -2.766 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.567 0.680 -1.601 1.00 8.64 C ATOM 0 H LEU A 56 8.403 2.880 -3.274 1.00 6.91 H new ATOM 0 HA LEU A 56 8.301 2.593 -0.476 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.938 0.974 -2.590 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.379 0.340 -1.055 1.00 6.60 H new ATOM 0 HG LEU A 56 7.722 1.077 -3.467 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.068 -1.382 -3.246 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.833 -1.210 -3.403 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.106 -1.505 -1.806 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.681 0.308 -2.116 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.716 0.115 -0.681 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.431 1.734 -1.361 1.00 8.64 H new ATOM 904 N SER A 57 11.335 3.318 -1.645 1.00 8.92 N ATOM 905 CA SER A 57 12.679 3.746 -1.183 1.00 9.00 C ATOM 906 C SER A 57 12.599 4.951 -0.347 1.00 9.44 C ATOM 907 O SER A 57 13.278 5.142 0.617 1.00 10.91 O ATOM 908 CB SER A 57 13.704 4.143 -2.258 1.00 10.32 C ATOM 909 OG SER A 57 15.074 4.208 -1.812 1.00 13.59 O ATOM 0 H SER A 57 11.187 3.351 -2.654 1.00 8.92 H new ATOM 0 HA SER A 57 13.015 2.841 -0.677 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.640 3.428 -3.078 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.424 5.116 -2.661 1.00 10.32 H new ATOM 0 HG SER A 57 15.650 4.466 -2.562 1.00 13.59 H new ATOM 915 N ASP A 58 11.673 5.911 -0.676 1.00 9.11 N ATOM 916 CA ASP A 58 11.488 7.196 0.000 1.00 7.91 C ATOM 917 C ASP A 58 11.059 7.009 1.382 1.00 9.12 C ATOM 918 O ASP A 58 11.546 7.795 2.269 1.00 8.61 O ATOM 919 CB ASP A 58 10.442 8.116 -0.683 1.00 8.41 C ATOM 920 CG ASP A 58 10.939 8.546 -2.045 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.083 9.073 -2.154 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.242 8.366 -3.067 1.00 11.70 O ATOM 0 H ASP A 58 11.022 5.784 -1.451 1.00 9.11 H new ATOM 0 HA ASP A 58 12.465 7.676 -0.052 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.493 7.589 -0.783 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.256 8.992 -0.062 1.00 8.41 H new ATOM 927 N TYR A 59 10.214 6.012 1.697 1.00 7.97 N ATOM 928 CA TYR A 59 9.678 5.784 3.025 1.00 8.45 C ATOM 929 C TYR A 59 10.537 4.719 3.770 1.00 10.98 C ATOM 930 O TYR A 59 10.108 4.320 4.838 1.00 12.95 O ATOM 931 CB TYR A 59 8.231 5.256 3.029 1.00 7.94 C ATOM 932 CG TYR A 59 7.330 6.338 2.571 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.288 7.547 3.271 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.575 6.174 1.432 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.419 8.561 2.899 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.756 7.240 0.925 1.00 6.52 C ATOM 937 CZ TYR A 59 5.575 8.350 1.758 1.00 6.76 C ATOM 938 OH TYR A 59 4.507 9.277 1.507 1.00 7.63 O ATOM 0 H TYR A 59 9.885 5.334 1.010 1.00 7.97 H new ATOM 0 HA TYR A 59 9.699 6.759 3.513 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.143 4.389 2.375 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.951 4.929 4.030 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.944 7.694 4.116 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.599 5.228 0.911 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.378 9.487 3.454 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.301 7.187 -0.053 1.00 6.52 H new ATOM 0 HH TYR A 59 4.758 10.163 1.842 1.00 7.63 H new ATOM 948 N ASN A 60 11.692 4.142 3.255 1.00 12.38 N ATOM 949 CA ASN A 60 12.452 3.125 3.897 1.00 13.94 C ATOM 950 C ASN A 60 11.769 1.749 4.034 1.00 14.16 C ATOM 951 O ASN A 60 11.885 1.064 4.997 1.00 14.26 O ATOM 952 CB ASN A 60 13.169 3.553 5.163 1.00 19.23 C ATOM 953 CG ASN A 60 13.670 4.987 5.037 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.105 5.873 5.670 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.669 5.289 4.107 1.00 24.09 N ATOM 0 H ASN A 60 12.083 4.419 2.354 1.00 12.38 H new ATOM 0 HA ASN A 60 13.239 2.961 3.160 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.494 3.471 6.015 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.008 2.885 5.356 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.939 6.259 3.946 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.128 4.539 3.590 1.00 24.09 H new ATOM 962 N ILE A 61 11.014 1.337 2.935 1.00 11.08 N ATOM 963 CA ILE A 61 10.254 0.088 2.845 1.00 11.78 C ATOM 964 C ILE A 61 11.077 -0.951 2.222 1.00 13.74 C ATOM 965 O ILE A 61 11.419 -0.869 1.026 1.00 14.60 O ATOM 966 CB ILE A 61 8.881 0.197 2.204 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.092 1.199 2.985 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.190 -1.176 2.310 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.772 1.653 2.402 1.00 11.42 C ATOM 0 H ILE A 61 10.940 1.902 2.089 1.00 11.08 H new ATOM 0 HA ILE A 61 10.023 -0.193 3.872 1.00 11.78 H new ATOM 0 HB ILE A 61 8.956 0.499 1.159 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.898 0.779 3.972 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.717 2.080 3.131 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.201 -1.122 1.855 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.787 -1.925 1.790 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.092 -1.454 3.359 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.309 2.378 3.071 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.943 2.115 1.430 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.112 0.794 2.284 1.00 11.42 H new ATOM 981 N GLN A 62 11.369 -1.976 2.999 1.00 13.97 N ATOM 982 CA GLN A 62 12.346 -2.926 2.625 1.00 15.52 C ATOM 983 C GLN A 62 11.808 -4.308 2.434 1.00 13.94 C ATOM 984 O GLN A 62 10.664 -4.644 2.679 1.00 12.15 O ATOM 985 CB GLN A 62 13.452 -3.023 3.683 1.00 19.53 C ATOM 986 CG GLN A 62 14.398 -1.783 3.720 1.00 26.38 C ATOM 987 CD GLN A 62 15.002 -1.588 5.082 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.356 -0.478 5.487 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.117 -2.650 5.888 1.00 32.71 N ATOM 0 H GLN A 62 10.926 -2.155 3.900 1.00 13.97 H new ATOM 0 HA GLN A 62 12.727 -2.562 1.671 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.994 -3.148 4.664 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.047 -3.916 3.493 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.192 -1.908 2.984 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.840 -0.890 3.438 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.827 -3.572 5.562 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.495 -2.538 6.829 1.00 32.71 H new ATOM 998 N LYS A 63 12.650 -5.211 1.885 1.00 11.73 N ATOM 999 CA LYS A 63 12.244 -6.573 1.572 1.00 11.97 C ATOM 1000 C LYS A 63 11.607 -7.277 2.749 1.00 10.41 C ATOM 1001 O LYS A 63 12.131 -7.383 3.864 1.00 9.59 O ATOM 1002 CB LYS A 63 13.472 -7.249 1.038 1.00 13.73 C ATOM 1003 CG LYS A 63 13.390 -8.778 0.923 1.00 16.98 C ATOM 1004 CD LYS A 63 14.575 -9.348 0.188 1.00 20.19 C ATOM 1005 CE LYS A 63 14.693 -10.868 0.177 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.880 -11.366 1.540 1.00 25.97 N ATOM 0 H LYS A 63 13.622 -5.005 1.653 1.00 11.73 H new ATOM 0 HA LYS A 63 11.451 -6.596 0.825 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.691 -6.839 0.052 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.314 -6.996 1.682 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.336 -9.215 1.920 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.473 -9.055 0.404 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.538 -9.000 -0.844 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.483 -8.937 0.630 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.796 -11.307 -0.259 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.533 -11.171 -0.448 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.321 -12.307 1.508 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.495 -10.713 2.067 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.957 -11.432 2.015 1.00 25.97 H new ATOM 1020 N GLU A 64 10.386 -7.739 2.512 1.00 10.04 N ATOM 1021 CA GLU A 64 9.528 -8.478 3.448 1.00 10.94 C ATOM 1022 C GLU A 64 8.972 -7.751 4.690 1.00 9.74 C ATOM 1023 O GLU A 64 8.627 -8.354 5.751 1.00 9.42 O ATOM 1024 CB GLU A 64 10.252 -9.825 3.848 1.00 18.31 C ATOM 1025 CG GLU A 64 10.420 -10.758 2.661 1.00 24.16 C ATOM 1026 CD GLU A 64 11.386 -11.876 2.835 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.578 -11.651 3.138 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.935 -13.027 2.576 1.00 31.72 O ATOM 0 H GLU A 64 9.935 -7.603 1.608 1.00 10.04 H new ATOM 0 HA GLU A 64 8.611 -8.642 2.882 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.230 -9.598 4.272 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.677 -10.328 4.625 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.446 -11.182 2.418 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.733 -10.166 1.801 1.00 24.16 H new ATOM 1035 N SER A 65 9.044 -6.427 4.588 1.00 6.85 N ATOM 1036 CA SER A 65 8.384 -5.411 5.450 1.00 6.90 C ATOM 1037 C SER A 65 6.883 -5.606 5.484 1.00 4.72 C ATOM 1038 O SER A 65 6.238 -6.166 4.587 1.00 3.91 O ATOM 1039 CB SER A 65 8.793 -3.987 5.133 1.00 7.28 C ATOM 1040 OG SER A 65 8.691 -3.087 6.228 1.00 10.56 O ATOM 0 H SER A 65 9.601 -5.989 3.854 1.00 6.85 H new ATOM 0 HA SER A 65 8.751 -5.580 6.462 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.823 -3.989 4.776 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.173 -3.617 4.316 1.00 7.28 H new ATOM 0 HG SER A 65 8.973 -2.193 5.944 1.00 10.56 H new ATOM 1046 N THR A 66 6.221 -5.089 6.531 1.00 4.48 N ATOM 1047 CA THR A 66 4.798 -5.110 6.805 1.00 3.80 C ATOM 1048 C THR A 66 4.324 -3.726 6.680 1.00 4.60 C ATOM 1049 O THR A 66 4.724 -2.778 7.342 1.00 5.33 O ATOM 1050 CB THR A 66 4.446 -5.623 8.188 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.903 -6.974 8.352 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.974 -5.684 8.437 1.00 3.40 C ATOM 0 H THR A 66 6.728 -4.602 7.270 1.00 4.48 H new ATOM 0 HA THR A 66 4.326 -5.794 6.100 1.00 3.80 H new ATOM 0 HB THR A 66 4.919 -4.922 8.875 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.671 -7.291 9.250 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.791 -6.059 9.444 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.547 -4.686 8.338 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.510 -6.351 7.711 1.00 3.40 H new ATOM 1060 N LEU A 67 3.190 -3.570 5.964 1.00 4.17 N ATOM 1061 CA LEU A 67 2.569 -2.354 5.654 1.00 3.85 C ATOM 1062 C LEU A 67 1.101 -2.716 6.018 1.00 3.80 C ATOM 1063 O LEU A 67 0.683 -3.860 6.115 1.00 5.54 O ATOM 1064 CB LEU A 67 2.577 -2.045 4.121 1.00 7.18 C ATOM 1065 CG LEU A 67 4.002 -1.857 3.536 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.902 -1.517 2.074 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.799 -0.715 4.197 1.00 11.66 C ATOM 0 H LEU A 67 2.685 -4.370 5.582 1.00 4.17 H new ATOM 0 HA LEU A 67 3.036 -1.502 6.149 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.080 -2.858 3.592 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.995 -1.142 3.937 1.00 7.18 H new ATOM 0 HG LEU A 67 4.522 -2.797 3.721 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.902 -1.385 1.662 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.396 -2.325 1.546 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.335 -0.594 1.953 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.784 -0.645 3.736 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.267 0.226 4.061 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.911 -0.918 5.262 1.00 11.66 H new ATOM 1079 N HIS A 68 0.211 -1.653 6.168 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.104 -1.716 6.637 1.00 4.17 C ATOM 1081 C HIS A 68 -2.072 -1.150 5.627 1.00 5.32 C ATOM 1082 O HIS A 68 -1.839 -0.170 5.006 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.278 -0.949 7.938 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.033 -1.821 9.061 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.278 -2.092 9.427 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.802 -2.554 9.865 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.226 -3.005 10.401 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.989 -3.274 10.738 1.00 16.30 N ATOM 0 H HIS A 68 0.483 -0.700 5.929 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.315 -2.772 6.807 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.590 -0.104 7.966 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.287 -0.541 7.997 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.881 -2.585 9.844 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.095 -3.462 10.851 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.294 -3.890 11.492 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.233 -1.770 5.388 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.226 -1.373 4.406 1.00 3.97 C ATOM 1098 C LEU A 69 -5.543 -1.089 5.184 1.00 5.07 C ATOM 1099 O LEU A 69 -6.116 -1.980 5.836 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.331 -2.379 3.311 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.525 -2.154 2.296 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.404 -0.877 1.473 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.661 -3.390 1.320 1.00 9.96 C ATOM 0 H LEU A 69 -3.511 -2.604 5.905 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.948 -0.460 3.879 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.396 -2.381 2.751 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.437 -3.368 3.758 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.418 -2.051 2.913 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.259 -0.794 0.802 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.381 -0.015 2.140 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.485 -0.907 0.888 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.486 -3.219 0.629 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.736 -3.512 0.757 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.855 -4.292 1.900 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.965 0.153 5.147 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.279 0.583 5.594 1.00 6.26 C ATOM 1117 C VAL A 70 -7.996 1.288 4.492 1.00 9.22 C ATOM 1118 O VAL A 70 -7.376 1.712 3.500 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.296 1.292 6.977 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.631 0.373 8.093 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.566 2.621 6.984 1.00 8.54 C ATOM 0 H VAL A 70 -5.390 0.919 4.795 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.862 -0.311 5.815 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.349 1.474 7.190 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.655 0.891 9.052 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.185 -0.562 8.172 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.597 0.160 7.821 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.618 3.060 7.981 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.523 2.464 6.711 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.032 3.296 6.266 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.314 1.299 4.563 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.003 1.536 3.376 1.00 16.06 C ATOM 1133 C LEU A 71 -10.656 2.947 3.359 1.00 18.09 C ATOM 1134 O LEU A 71 -10.639 3.712 4.316 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.932 0.326 2.942 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.168 -1.021 2.538 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.254 -2.095 2.206 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.054 -0.853 1.572 1.00 19.57 C ATOM 0 H LEU A 71 -9.878 1.151 5.400 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.274 1.573 2.566 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.615 0.103 3.762 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.542 0.644 2.097 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.586 -1.391 3.382 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.768 -3.029 1.925 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.881 -2.261 3.082 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.871 -1.745 1.379 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.603 -1.823 1.364 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.437 -0.425 0.646 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.302 -0.187 1.996 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.277 3.280 2.228 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.903 4.623 2.060 1.00 25.83 C ATOM 1152 C ARG A 72 -13.053 4.442 1.160 1.00 27.74 C ATOM 1153 O ARG A 72 -13.318 5.276 0.262 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.891 5.701 1.501 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.361 7.093 1.974 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.595 8.209 1.344 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.331 9.408 1.719 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.101 10.672 1.375 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.103 11.007 0.610 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.887 11.608 1.913 1.00 35.02 N ATOM 0 H ARG A 72 -11.368 2.664 1.420 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.219 5.011 3.028 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.882 5.498 1.860 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.856 5.661 0.412 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.420 7.211 1.745 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.261 7.156 3.058 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.568 8.242 1.709 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.545 8.095 0.261 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.134 9.258 2.330 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.469 10.291 0.255 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.954 11.986 0.365 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.629 11.341 2.560 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.746 12.590 1.677 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.851 3.394 1.361 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.959 2.975 0.497 1.00 30.76 C ATOM 1176 C LEU A 73 -16.111 3.970 0.504 1.00 32.18 C ATOM 1177 O LEU A 73 -16.297 4.776 1.380 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.509 1.595 0.887 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.418 0.557 1.151 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.033 -0.761 1.522 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -13.582 0.323 -0.131 1.00 29.11 C ATOM 0 H LEU A 73 -13.739 2.783 2.170 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.534 2.927 -0.506 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.126 1.697 1.780 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.159 1.233 0.090 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.792 0.933 1.960 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.245 -1.491 1.707 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.635 -0.641 2.422 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.666 -1.110 0.706 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -12.808 -0.418 0.069 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -14.232 -0.037 -0.928 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -13.116 1.260 -0.438 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.904 3.979 -0.628 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.960 4.918 -0.920 1.00 35.33 C ATOM 1195 C ARG A 74 -19.151 4.882 0.089 1.00 36.22 C ATOM 1196 O ARG A 74 -19.702 5.951 0.387 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.523 4.738 -2.341 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.482 4.863 -3.467 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.466 6.028 -3.347 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.591 5.981 -4.548 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.853 7.034 -4.999 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.994 8.240 -4.437 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.988 6.955 -5.991 1.00 41.93 N ATOM 0 H ARG A 74 -16.787 3.287 -1.368 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.473 5.889 -0.828 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.995 3.758 -2.408 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.305 5.480 -2.504 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.924 3.928 -3.520 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.014 4.971 -4.412 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.985 6.985 -3.287 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.874 5.929 -2.437 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.540 5.105 -5.068 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.654 8.371 -3.671 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.441 9.028 -4.775 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.840 6.066 -6.469 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.467 7.783 -6.280 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.519 3.762 0.655 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.671 3.685 1.519 1.00 36.07 C ATOM 1219 C GLY A 75 -20.312 3.471 2.906 1.00 36.16 C ATOM 1220 O GLY A 75 -21.154 3.664 3.810 1.00 36.26 O ATOM 0 H GLY A 75 -19.029 2.876 0.531 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -21.247 4.607 1.434 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.318 2.873 1.185 1.00 36.07 H new ATOM 1224 N GLY A 76 -19.070 3.050 3.207 1.00 36.05 N ATOM 1225 CA GLY A 76 -18.658 3.208 4.607 1.00 36.19 C ATOM 1226 C GLY A 76 -17.347 2.520 4.861 1.00 36.20 C ATOM 1227 O GLY A 76 -16.342 3.164 5.216 1.00 0.00 O ATOM 1228 OXT GLY A 76 -17.330 1.244 4.753 1.00 0.00 O ATOM 0 H GLY A 76 -18.392 2.636 2.567 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -18.570 4.268 4.847 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -19.423 2.795 5.264 1.00 36.19 H new TER 1232 GLY A 76