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 -52:sc= 0.466 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.32 K(o=1.8,f=-5!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.174 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= -0.153 USER MOD Single : A 1 MET CE :methyl -163:sc= -0.667 (180deg=-1.42!) USER MOD Single : A 1 MET N :NH3+ -157:sc= 1.24 (180deg=1.16) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 142:sc= 1.22 (180deg=0.843) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 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+ 176:sc= 0.327 (180deg=0.319) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.228 K(o=-0.23,f=-0.99) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= 1.29 (180deg=1.2) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.0793 K(o=-0.079,f=-4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0142 X(o=-0.014,f=0) USER MOD Single : A 55 THR OG1 : rot -64:sc= 1.2 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 141:sc= 0.261 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0.011) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 63 LYS NZ :NH3+ 161:sc= 1.1 (180deg=0.459) USER MOD Single : A 65 SER OG : rot 151: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 -12.701 4.075 -2.604 1.00 9.67 N ATOM 2 CA MET A 1 -12.210 4.395 -1.245 1.00 10.38 C ATOM 3 C MET A 1 -10.867 5.022 -1.395 1.00 9.62 C ATOM 4 O MET A 1 -10.048 4.525 -2.166 1.00 9.62 O ATOM 5 CB MET A 1 -12.170 3.131 -0.370 1.00 13.77 C ATOM 6 CG MET A 1 -11.353 3.207 0.922 1.00 16.29 C ATOM 7 SD MET A 1 -11.319 1.591 1.754 1.00 17.17 S ATOM 8 CE MET A 1 -13.105 1.291 1.889 1.00 16.11 C ATOM 0 H1 MET A 1 -13.739 4.009 -2.591 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.410 4.824 -3.264 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.300 3.167 -2.913 1.00 9.67 H new ATOM 0 HA MET A 1 -12.880 5.090 -0.739 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.195 2.868 -0.108 1.00 13.77 H new ATOM 0 HB3 MET A 1 -11.775 2.314 -0.973 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.336 3.528 0.697 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.783 3.956 1.587 1.00 16.29 H new ATOM 0 HE1 MET A 1 -13.288 0.510 2.627 1.00 16.11 H new ATOM 0 HE2 MET A 1 -13.606 2.208 2.200 1.00 16.11 H new ATOM 0 HE3 MET A 1 -13.495 0.975 0.922 1.00 16.11 H new ATOM 20 N GLN A 2 -10.467 6.098 -0.693 1.00 9.27 N ATOM 21 CA GLN A 2 -9.123 6.585 -0.666 1.00 9.07 C ATOM 22 C GLN A 2 -8.410 6.152 0.568 1.00 8.72 C ATOM 23 O GLN A 2 -9.023 5.714 1.541 1.00 8.22 O ATOM 24 CB GLN A 2 -9.022 8.106 -0.876 1.00 14.46 C ATOM 25 CG GLN A 2 -9.826 9.012 0.058 1.00 17.01 C ATOM 26 CD GLN A 2 -9.490 10.495 -0.004 1.00 20.10 C ATOM 27 OE1 GLN A 2 -8.435 10.909 -0.480 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.331 11.345 0.645 1.00 19.49 N ATOM 0 H GLN A 2 -11.106 6.651 -0.121 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.621 6.132 -1.521 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -7.972 8.386 -0.792 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.329 8.324 -1.899 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.885 8.889 -0.170 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.679 8.668 1.082 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.205 10.996 1.038 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.087 12.331 0.738 1.00 19.49 H new ATOM 37 N ILE A 3 -7.066 6.203 0.536 1.00 5.87 N ATOM 38 CA ILE A 3 -6.131 5.993 1.596 1.00 5.07 C ATOM 39 C ILE A 3 -4.871 6.745 1.334 1.00 4.01 C ATOM 40 O ILE A 3 -4.535 7.232 0.256 1.00 4.61 O ATOM 41 CB ILE A 3 -5.738 4.556 1.769 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.377 3.849 0.451 1.00 4.72 C ATOM 43 CG2 ILE A 3 -6.833 3.732 2.466 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.864 2.417 0.590 1.00 10.83 C ATOM 0 H ILE A 3 -6.583 6.417 -0.337 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.640 6.337 2.497 1.00 5.07 H new ATOM 0 HB ILE A 3 -4.846 4.601 2.394 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.259 3.839 -0.189 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.618 4.440 -0.061 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.501 2.699 2.568 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.029 4.149 3.454 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.746 3.763 1.871 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.640 2.013 -0.397 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.959 2.412 1.198 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.626 1.802 1.069 1.00 10.83 H new ATOM 56 N PHE A 4 -4.069 7.052 2.369 1.00 4.55 N ATOM 57 CA PHE A 4 -2.916 7.894 2.286 1.00 4.68 C ATOM 58 C PHE A 4 -1.643 7.174 2.572 1.00 5.30 C ATOM 59 O PHE A 4 -1.359 6.835 3.720 1.00 5.58 O ATOM 60 CB PHE A 4 -2.951 9.120 3.215 1.00 4.83 C ATOM 61 CG PHE A 4 -4.212 9.912 3.168 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.648 10.381 1.951 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.115 10.073 4.192 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.821 11.071 1.759 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.361 10.636 4.050 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.718 11.087 2.801 1.00 8.90 C ATOM 0 H PHE A 4 -4.233 6.695 3.310 1.00 4.55 H new ATOM 0 HA PHE A 4 -2.947 8.228 1.249 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -2.788 8.785 4.239 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.119 9.775 2.958 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.027 10.194 1.088 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -4.826 9.734 5.176 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.029 11.579 0.829 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.035 10.721 4.889 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.718 11.459 2.636 1.00 8.90 H new ATOM 76 N VAL A 5 -0.767 6.908 1.587 1.00 4.44 N ATOM 77 CA VAL A 5 0.415 6.154 1.868 1.00 3.87 C ATOM 78 C VAL A 5 1.588 7.069 1.945 1.00 4.93 C ATOM 79 O VAL A 5 1.966 7.687 0.951 1.00 6.84 O ATOM 80 CB VAL A 5 0.609 5.075 0.843 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.801 4.219 1.304 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.651 4.250 0.532 1.00 9.13 C ATOM 0 H VAL A 5 -0.872 7.207 0.617 1.00 4.44 H new ATOM 0 HA VAL A 5 0.310 5.661 2.834 1.00 3.87 H new ATOM 0 HB VAL A 5 0.823 5.537 -0.121 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.976 3.420 0.583 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.691 4.844 1.376 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.582 3.786 2.280 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.416 3.495 -0.218 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.999 3.761 1.442 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.432 4.908 0.152 1.00 9.13 H new ATOM 92 N LYS A 6 2.225 7.215 3.120 1.00 6.04 N ATOM 93 CA LYS A 6 3.279 8.155 3.348 1.00 6.12 C ATOM 94 C LYS A 6 4.647 7.573 3.250 1.00 6.57 C ATOM 95 O LYS A 6 4.915 6.410 3.546 1.00 5.76 O ATOM 96 CB LYS A 6 3.177 8.746 4.764 1.00 7.45 C ATOM 97 CG LYS A 6 1.990 9.706 4.874 1.00 11.12 C ATOM 98 CD LYS A 6 1.727 10.192 6.300 1.00 14.54 C ATOM 99 CE LYS A 6 0.331 10.810 6.401 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.119 11.233 7.746 1.00 20.55 N ATOM 0 H LYS A 6 1.998 6.657 3.943 1.00 6.04 H new ATOM 0 HA LYS A 6 3.149 8.902 2.565 1.00 6.12 H new ATOM 0 HB2 LYS A 6 3.067 7.941 5.491 1.00 7.45 H new ATOM 0 HB3 LYS A 6 4.099 9.273 5.009 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.170 10.569 4.232 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.096 9.210 4.497 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.815 9.359 6.997 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.479 10.927 6.586 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.296 11.678 5.743 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.388 10.088 6.014 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.076 11.634 7.682 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.130 10.411 8.383 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.533 11.952 8.120 1.00 20.55 H new ATOM 114 N THR A 7 5.585 8.399 2.754 1.00 7.41 N ATOM 115 CA THR A 7 6.959 8.002 2.761 1.00 7.48 C ATOM 116 C THR A 7 7.574 8.370 4.067 1.00 8.75 C ATOM 117 O THR A 7 6.925 8.844 4.998 1.00 8.58 O ATOM 118 CB THR A 7 7.789 8.350 1.561 1.00 9.61 C ATOM 119 OG1 THR A 7 7.772 9.766 1.458 1.00 11.78 O ATOM 120 CG2 THR A 7 7.077 7.742 0.341 1.00 9.17 C ATOM 0 H THR A 7 5.400 9.320 2.357 1.00 7.41 H new ATOM 0 HA THR A 7 6.951 6.917 2.658 1.00 7.48 H new ATOM 0 HB THR A 7 8.813 7.982 1.627 1.00 9.61 H new ATOM 0 HG1 THR A 7 8.306 10.044 0.684 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.644 7.969 -0.562 1.00 9.17 H new ATOM 0 HG22 THR A 7 7.005 6.661 0.463 1.00 9.17 H new ATOM 0 HG23 THR A 7 6.076 8.165 0.256 1.00 9.17 H new ATOM 128 N LEU A 8 8.889 8.102 4.160 1.00 9.84 N ATOM 129 CA LEU A 8 9.820 8.529 5.158 1.00 14.15 C ATOM 130 C LEU A 8 10.048 9.999 5.064 1.00 17.37 C ATOM 131 O LEU A 8 9.585 10.789 5.885 1.00 17.01 O ATOM 132 CB LEU A 8 11.057 7.629 4.993 1.00 16.63 C ATOM 133 CG LEU A 8 12.180 7.829 6.024 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.682 7.590 7.460 1.00 18.59 C ATOM 135 CD2 LEU A 8 13.420 6.968 5.731 1.00 19.31 C ATOM 0 H LEU A 8 9.347 7.522 3.457 1.00 9.84 H new ATOM 0 HA LEU A 8 9.460 8.408 6.180 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.733 6.589 5.036 1.00 16.63 H new ATOM 0 HB3 LEU A 8 11.471 7.793 3.998 1.00 16.63 H new ATOM 0 HG LEU A 8 12.485 8.872 5.935 1.00 18.88 H new ATOM 0 HD11 LEU A 8 12.504 7.741 8.160 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.878 8.290 7.688 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.310 6.569 7.551 1.00 18.59 H new ATOM 0 HD21 LEU A 8 14.179 7.152 6.492 1.00 19.31 H new ATOM 0 HD22 LEU A 8 13.142 5.914 5.743 1.00 19.31 H new ATOM 0 HD23 LEU A 8 13.819 7.227 4.750 1.00 19.31 H new ATOM 147 N THR A 9 10.585 10.526 3.950 1.00 18.33 N ATOM 148 CA THR A 9 10.816 11.902 3.639 1.00 19.24 C ATOM 149 C THR A 9 9.661 12.842 3.576 1.00 19.48 C ATOM 150 O THR A 9 9.612 13.800 4.345 1.00 23.14 O ATOM 151 CB THR A 9 11.587 12.180 2.383 1.00 18.97 C ATOM 152 OG1 THR A 9 10.901 11.592 1.288 1.00 20.24 O ATOM 153 CG2 THR A 9 12.993 11.591 2.591 1.00 19.70 C ATOM 0 H THR A 9 10.889 9.921 3.187 1.00 18.33 H new ATOM 0 HA THR A 9 11.392 12.102 4.542 1.00 19.24 H new ATOM 0 HB THR A 9 11.677 13.244 2.165 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.395 11.768 0.460 1.00 20.24 H new ATOM 0 HG21 THR A 9 13.597 11.768 1.701 1.00 19.70 H new ATOM 0 HG22 THR A 9 13.464 12.069 3.450 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.915 10.519 2.770 1.00 19.70 H new ATOM 161 N GLY A 10 8.719 12.792 2.617 1.00 19.43 N ATOM 162 CA GLY A 10 7.741 13.835 2.586 1.00 18.74 C ATOM 163 C GLY A 10 7.056 13.839 1.263 1.00 17.62 C ATOM 164 O GLY A 10 6.735 14.905 0.740 1.00 19.74 O ATOM 0 H GLY A 10 8.633 12.072 1.899 1.00 19.43 H new ATOM 0 HA2 GLY A 10 7.013 13.688 3.383 1.00 18.74 H new ATOM 0 HA3 GLY A 10 8.217 14.799 2.763 1.00 18.74 H new ATOM 168 N LYS A 11 6.640 12.658 0.772 1.00 13.56 N ATOM 169 CA LYS A 11 5.608 12.520 -0.208 1.00 11.91 C ATOM 170 C LYS A 11 4.474 11.724 0.340 1.00 10.18 C ATOM 171 O LYS A 11 4.655 10.745 1.062 1.00 9.10 O ATOM 172 CB LYS A 11 6.101 11.685 -1.402 1.00 13.43 C ATOM 173 CG LYS A 11 6.874 12.607 -2.346 1.00 16.69 C ATOM 174 CD LYS A 11 7.249 11.935 -3.669 1.00 17.92 C ATOM 175 CE LYS A 11 6.039 11.441 -4.465 1.00 20.81 C ATOM 176 NZ LYS A 11 6.555 11.053 -5.797 1.00 21.93 N ATOM 0 H LYS A 11 7.037 11.766 1.068 1.00 13.56 H new ATOM 0 HA LYS A 11 5.318 13.531 -0.494 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.740 10.871 -1.058 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.258 11.230 -1.922 1.00 13.43 H new ATOM 0 HG2 LYS A 11 6.272 13.492 -2.553 1.00 16.69 H new ATOM 0 HG3 LYS A 11 7.782 12.948 -1.848 1.00 16.69 H new ATOM 0 HD2 LYS A 11 7.812 12.641 -4.279 1.00 17.92 H new ATOM 0 HD3 LYS A 11 7.909 11.092 -3.465 1.00 17.92 H new ATOM 0 HE2 LYS A 11 5.565 10.594 -3.969 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.284 12.222 -4.552 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.059 10.200 -6.126 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.394 11.829 -6.471 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 7.574 10.857 -5.731 1.00 21.93 H new ATOM 190 N THR A 12 3.234 12.121 0.003 1.00 9.63 N ATOM 191 CA THR A 12 2.115 11.279 0.293 1.00 9.85 C ATOM 192 C THR A 12 1.611 10.775 -1.015 1.00 11.66 C ATOM 193 O THR A 12 1.263 11.539 -1.914 1.00 12.33 O ATOM 194 CB THR A 12 1.037 12.019 1.027 1.00 10.85 C ATOM 195 OG1 THR A 12 1.488 12.555 2.262 1.00 10.91 O ATOM 196 CG2 THR A 12 0.013 10.945 1.431 1.00 9.63 C ATOM 0 H THR A 12 3.008 13.002 -0.459 1.00 9.63 H new ATOM 0 HA THR A 12 2.418 10.459 0.945 1.00 9.85 H new ATOM 0 HB THR A 12 0.670 12.825 0.391 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.751 13.029 2.702 1.00 10.91 H new ATOM 0 HG21 THR A 12 -0.809 11.412 1.974 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.374 10.457 0.537 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.495 10.204 2.069 1.00 9.63 H new ATOM 204 N ILE A 13 1.514 9.441 -1.160 1.00 10.42 N ATOM 205 CA ILE A 13 0.876 8.705 -2.206 1.00 11.84 C ATOM 206 C ILE A 13 -0.573 8.595 -1.874 1.00 10.55 C ATOM 207 O ILE A 13 -1.046 7.915 -0.965 1.00 11.92 O ATOM 208 CB ILE A 13 1.534 7.377 -2.437 1.00 14.86 C ATOM 209 CG1 ILE A 13 3.067 7.489 -2.473 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.121 6.792 -3.798 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.789 6.170 -2.747 1.00 16.46 C ATOM 0 H ILE A 13 1.928 8.815 -0.469 1.00 10.42 H new ATOM 0 HA ILE A 13 0.979 9.231 -3.155 1.00 11.84 H new ATOM 0 HB ILE A 13 1.216 6.743 -1.609 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.349 8.210 -3.240 1.00 14.87 H new ATOM 0 HG13 ILE A 13 3.413 7.887 -1.519 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.610 5.829 -3.944 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.040 6.657 -3.823 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.420 7.475 -4.593 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.866 6.339 -2.755 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.541 5.450 -1.967 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.476 5.778 -3.715 1.00 16.46 H new ATOM 223 N THR A 14 -1.417 9.325 -2.625 1.00 9.39 N ATOM 224 CA THR A 14 -2.816 9.341 -2.329 1.00 9.63 C ATOM 225 C THR A 14 -3.574 8.372 -3.169 1.00 11.20 C ATOM 226 O THR A 14 -3.957 8.637 -4.307 1.00 11.63 O ATOM 227 CB THR A 14 -3.408 10.701 -2.556 1.00 10.38 C ATOM 228 OG1 THR A 14 -2.747 11.715 -1.814 1.00 16.30 O ATOM 229 CG2 THR A 14 -4.845 10.682 -2.009 1.00 11.66 C ATOM 0 H THR A 14 -1.138 9.895 -3.424 1.00 9.39 H new ATOM 0 HA THR A 14 -2.901 9.062 -1.279 1.00 9.63 H new ATOM 0 HB THR A 14 -3.331 10.913 -3.622 1.00 10.38 H new ATOM 0 HG1 THR A 14 -3.168 12.581 -1.997 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.304 11.659 -2.159 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.425 9.924 -2.535 1.00 11.66 H new ATOM 0 HG23 THR A 14 -4.826 10.450 -0.944 1.00 11.66 H new ATOM 237 N LEU A 15 -3.884 7.167 -2.660 1.00 8.29 N ATOM 238 CA LEU A 15 -4.402 6.119 -3.484 1.00 9.03 C ATOM 239 C LEU A 15 -5.884 6.008 -3.382 1.00 8.59 C ATOM 240 O LEU A 15 -6.429 6.403 -2.352 1.00 7.79 O ATOM 241 CB LEU A 15 -3.832 4.715 -3.221 1.00 11.08 C ATOM 242 CG LEU A 15 -2.347 4.582 -3.597 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.748 3.201 -3.284 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.159 4.784 -5.110 1.00 15.88 C ATOM 0 H LEU A 15 -3.776 6.918 -1.677 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.082 6.430 -4.479 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.956 4.472 -2.166 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.410 3.984 -3.786 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.841 5.341 -3.000 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.698 3.185 -3.577 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.829 3.003 -2.215 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.291 2.435 -3.837 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.103 4.687 -5.362 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.732 4.031 -5.652 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.509 5.777 -5.391 1.00 15.88 H new ATOM 256 N GLU A 16 -6.549 5.616 -4.484 1.00 11.04 N ATOM 257 CA GLU A 16 -7.885 5.106 -4.502 1.00 11.50 C ATOM 258 C GLU A 16 -7.925 3.659 -4.853 1.00 10.13 C ATOM 259 O GLU A 16 -7.299 3.171 -5.793 1.00 9.83 O ATOM 260 CB GLU A 16 -8.816 5.886 -5.445 1.00 17.22 C ATOM 261 CG GLU A 16 -9.058 7.390 -5.303 1.00 23.33 C ATOM 262 CD GLU A 16 -10.107 7.879 -6.291 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.304 7.727 -5.927 1.00 28.90 O ATOM 264 OE2 GLU A 16 -9.767 8.386 -7.394 1.00 28.86 O ATOM 0 H GLU A 16 -6.131 5.658 -5.413 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.252 5.237 -3.484 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.442 5.724 -6.456 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.793 5.406 -5.386 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.381 7.614 -4.286 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.124 7.927 -5.466 1.00 23.33 H new ATOM 271 N VAL A 17 -8.738 3.060 -3.964 1.00 8.99 N ATOM 272 CA VAL A 17 -8.789 1.636 -3.852 1.00 8.85 C ATOM 273 C VAL A 17 -10.177 1.155 -3.601 1.00 8.04 C ATOM 274 O VAL A 17 -11.002 1.972 -3.194 1.00 8.99 O ATOM 275 CB VAL A 17 -7.915 1.067 -2.774 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.464 1.539 -2.964 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.294 1.608 -1.385 1.00 10.54 C ATOM 0 H VAL A 17 -9.357 3.560 -3.326 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.416 1.286 -4.815 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.034 -0.015 -2.837 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.839 1.120 -2.176 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.097 1.205 -3.934 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.426 2.627 -2.917 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.637 1.171 -0.633 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.186 2.693 -1.375 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.328 1.344 -1.161 1.00 10.54 H new ATOM 287 N GLU A 18 -10.473 -0.120 -3.911 1.00 7.29 N ATOM 288 CA GLU A 18 -11.588 -0.805 -3.334 1.00 7.08 C ATOM 289 C GLU A 18 -11.192 -1.621 -2.152 1.00 6.45 C ATOM 290 O GLU A 18 -10.018 -1.970 -2.040 1.00 5.28 O ATOM 291 CB GLU A 18 -12.285 -1.638 -4.424 1.00 10.28 C ATOM 292 CG GLU A 18 -13.089 -0.777 -5.400 1.00 12.65 C ATOM 293 CD GLU A 18 -13.821 -1.541 -6.494 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.127 -2.221 -7.296 1.00 18.17 O ATOM 295 OE2 GLU A 18 -15.079 -1.510 -6.569 1.00 14.33 O ATOM 0 H GLU A 18 -9.933 -0.682 -4.569 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.299 -0.073 -2.952 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.536 -2.205 -4.977 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.949 -2.363 -3.953 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -13.819 -0.200 -4.833 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.413 -0.062 -5.869 1.00 12.65 H new ATOM 302 N PRO A 19 -12.017 -2.048 -1.242 1.00 7.24 N ATOM 303 CA PRO A 19 -11.518 -2.746 -0.094 1.00 7.07 C ATOM 304 C PRO A 19 -11.429 -4.197 -0.419 1.00 6.65 C ATOM 305 O PRO A 19 -10.856 -4.972 0.345 1.00 6.37 O ATOM 306 CB PRO A 19 -12.583 -2.489 0.970 1.00 7.61 C ATOM 307 CG PRO A 19 -13.889 -2.225 0.204 1.00 8.16 C ATOM 308 CD PRO A 19 -13.310 -1.433 -0.979 1.00 7.49 C ATOM 0 HA PRO A 19 -10.528 -2.426 0.230 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.686 -3.347 1.634 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.316 -1.635 1.592 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.389 -3.142 -0.107 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.610 -1.650 0.785 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.961 -1.493 -1.851 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.203 -0.377 -0.733 1.00 7.49 H new ATOM 316 N SER A 20 -11.879 -4.468 -1.658 1.00 6.80 N ATOM 317 CA SER A 20 -11.791 -5.680 -2.410 1.00 6.28 C ATOM 318 C SER A 20 -10.465 -5.821 -3.075 1.00 8.45 C ATOM 319 O SER A 20 -10.145 -6.938 -3.479 1.00 7.26 O ATOM 320 CB SER A 20 -12.922 -5.748 -3.449 1.00 8.57 C ATOM 321 OG SER A 20 -14.146 -5.349 -2.849 1.00 11.13 O ATOM 0 H SER A 20 -12.362 -3.746 -2.193 1.00 6.80 H new ATOM 0 HA SER A 20 -11.899 -6.510 -1.712 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.692 -5.100 -4.295 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.010 -6.762 -3.839 1.00 8.57 H new ATOM 0 HG SER A 20 -14.865 -5.391 -3.513 1.00 11.13 H new ATOM 327 N ASP A 21 -9.671 -4.748 -3.246 1.00 7.50 N ATOM 328 CA ASP A 21 -8.373 -4.878 -3.831 1.00 7.70 C ATOM 329 C ASP A 21 -7.324 -5.423 -2.923 1.00 7.08 C ATOM 330 O ASP A 21 -7.433 -5.213 -1.716 1.00 8.11 O ATOM 331 CB ASP A 21 -7.775 -3.528 -4.262 1.00 11.00 C ATOM 332 CG ASP A 21 -8.584 -2.877 -5.375 1.00 15.32 C ATOM 333 OD1 ASP A 21 -9.186 -3.573 -6.236 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.508 -1.622 -5.447 1.00 18.03 O ATOM 0 H ASP A 21 -9.926 -3.797 -2.981 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.580 -5.555 -4.660 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.735 -2.858 -3.403 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.749 -3.677 -4.598 1.00 11.00 H new ATOM 339 N THR A 22 -6.279 -6.082 -3.454 1.00 5.37 N ATOM 340 CA THR A 22 -5.274 -6.757 -2.692 1.00 6.01 C ATOM 341 C THR A 22 -4.153 -5.829 -2.370 1.00 8.01 C ATOM 342 O THR A 22 -4.063 -4.715 -2.884 1.00 8.11 O ATOM 343 CB THR A 22 -4.787 -8.063 -3.247 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.341 -7.883 -4.583 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.951 -9.067 -3.204 1.00 9.65 C ATOM 0 H THR A 22 -6.128 -6.147 -4.461 1.00 5.37 H new ATOM 0 HA THR A 22 -5.775 -7.057 -1.772 1.00 6.01 H new ATOM 0 HB THR A 22 -3.951 -8.438 -2.656 1.00 8.92 H new ATOM 0 HG1 THR A 22 -5.041 -7.438 -5.104 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.620 -10.026 -3.603 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.281 -9.198 -2.173 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.779 -8.690 -3.805 1.00 9.65 H new ATOM 353 N ILE A 23 -3.235 -6.333 -1.527 1.00 8.32 N ATOM 354 CA ILE A 23 -2.030 -5.594 -1.308 1.00 9.92 C ATOM 355 C ILE A 23 -1.152 -5.608 -2.511 1.00 10.01 C ATOM 356 O ILE A 23 -0.309 -4.733 -2.701 1.00 8.71 O ATOM 357 CB ILE A 23 -1.349 -5.999 -0.034 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.393 -5.882 1.090 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.130 -5.106 0.248 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.113 -4.535 1.112 1.00 12.30 C ATOM 0 H ILE A 23 -3.317 -7.212 -1.017 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.294 -4.547 -1.161 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.975 -7.020 -0.105 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.130 -6.677 0.976 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.901 -6.038 2.050 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.345 -5.421 1.177 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.583 -5.194 -0.572 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.452 -4.069 0.339 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.835 -4.521 1.929 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.386 -3.736 1.257 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.633 -4.385 0.166 1.00 12.30 H new ATOM 372 N GLU A 24 -1.326 -6.644 -3.351 1.00 9.54 N ATOM 373 CA GLU A 24 -0.713 -6.746 -4.639 1.00 11.81 C ATOM 374 C GLU A 24 -1.217 -5.740 -5.616 1.00 11.14 C ATOM 375 O GLU A 24 -0.479 -5.146 -6.400 1.00 10.62 O ATOM 376 CB GLU A 24 -0.775 -8.178 -5.197 1.00 19.24 C ATOM 377 CG GLU A 24 0.005 -8.362 -6.500 1.00 27.76 C ATOM 378 CD GLU A 24 -0.018 -9.814 -6.956 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.516 -10.681 -6.213 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.617 -10.048 -8.040 1.00 34.80 O ATOM 0 H GLU A 24 -1.918 -7.443 -3.123 1.00 9.54 H new ATOM 0 HA GLU A 24 0.339 -6.505 -4.486 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.384 -8.868 -4.449 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.817 -8.448 -5.366 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.424 -7.728 -7.276 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.036 -8.039 -6.358 1.00 27.76 H new ATOM 387 N ASN A 25 -2.522 -5.416 -5.662 1.00 9.43 N ATOM 388 CA ASN A 25 -3.031 -4.293 -6.386 1.00 10.96 C ATOM 389 C ASN A 25 -2.583 -2.975 -5.855 1.00 9.68 C ATOM 390 O ASN A 25 -2.500 -2.037 -6.647 1.00 9.33 O ATOM 391 CB ASN A 25 -4.560 -4.432 -6.477 1.00 16.78 C ATOM 392 CG ASN A 25 -5.122 -5.717 -7.067 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.952 -6.295 -6.367 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.798 -6.096 -8.333 1.00 24.70 N ATOM 0 H ASN A 25 -3.245 -5.952 -5.181 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.609 -4.304 -7.391 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.967 -4.319 -5.472 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.937 -3.598 -7.069 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.254 -6.905 -8.756 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.099 -5.571 -8.859 1.00 24.70 H new ATOM 401 N VAL A 26 -2.439 -2.732 -4.540 1.00 6.52 N ATOM 402 CA VAL A 26 -2.178 -1.446 -3.972 1.00 5.53 C ATOM 403 C VAL A 26 -0.760 -1.081 -4.245 1.00 4.42 C ATOM 404 O VAL A 26 -0.453 0.096 -4.431 1.00 3.40 O ATOM 405 CB VAL A 26 -2.465 -1.378 -2.502 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.100 -0.086 -1.751 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.946 -1.694 -2.235 1.00 8.12 C ATOM 0 H VAL A 26 -2.508 -3.469 -3.838 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.856 -0.732 -4.441 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.785 -2.127 -2.097 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.367 -0.189 -0.699 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.029 0.095 -1.837 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.645 0.753 -2.184 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.142 -1.641 -1.164 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.572 -0.969 -2.754 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.175 -2.696 -2.597 1.00 8.12 H new ATOM 417 N LYS A 27 0.209 -2.013 -4.278 1.00 2.64 N ATOM 418 CA LYS A 27 1.588 -1.924 -4.646 1.00 4.14 C ATOM 419 C LYS A 27 1.672 -1.657 -6.110 1.00 5.58 C ATOM 420 O LYS A 27 2.411 -0.796 -6.586 1.00 4.11 O ATOM 421 CB LYS A 27 2.456 -3.164 -4.372 1.00 3.97 C ATOM 422 CG LYS A 27 2.798 -3.387 -2.898 1.00 7.45 C ATOM 423 CD LYS A 27 3.871 -4.453 -2.666 1.00 9.02 C ATOM 424 CE LYS A 27 3.621 -5.844 -3.252 1.00 12.90 C ATOM 425 NZ LYS A 27 4.671 -6.756 -2.745 1.00 15.47 N ATOM 0 H LYS A 27 -0.015 -2.970 -4.004 1.00 2.64 H new ATOM 0 HA LYS A 27 1.985 -1.129 -4.015 1.00 4.14 H new ATOM 0 HB2 LYS A 27 1.937 -4.045 -4.749 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.384 -3.074 -4.937 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.136 -2.445 -2.467 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.892 -3.675 -2.364 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.810 -4.080 -3.074 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.011 -4.561 -1.590 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.633 -6.205 -2.965 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.643 -5.807 -4.341 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.481 -7.723 -3.077 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.599 -6.446 -3.096 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.671 -6.741 -1.705 1.00 15.47 H new ATOM 439 N ALA A 28 0.819 -2.331 -6.901 1.00 6.61 N ATOM 440 CA ALA A 28 0.730 -2.289 -8.328 1.00 7.74 C ATOM 441 C ALA A 28 0.147 -1.011 -8.823 1.00 9.17 C ATOM 442 O ALA A 28 0.573 -0.463 -9.839 1.00 11.45 O ATOM 443 CB ALA A 28 -0.028 -3.513 -8.870 1.00 7.68 C ATOM 0 H ALA A 28 0.127 -2.965 -6.502 1.00 6.61 H new ATOM 0 HA ALA A 28 1.748 -2.330 -8.716 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -0.081 -3.456 -9.957 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.496 -4.423 -8.580 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.037 -3.528 -8.458 1.00 7.68 H new ATOM 449 N LYS A 29 -0.797 -0.367 -8.114 1.00 8.96 N ATOM 450 CA LYS A 29 -1.191 0.979 -8.394 1.00 7.90 C ATOM 451 C LYS A 29 -0.105 1.987 -8.243 1.00 6.92 C ATOM 452 O LYS A 29 0.035 2.820 -9.137 1.00 6.87 O ATOM 453 CB LYS A 29 -2.253 1.345 -7.343 1.00 10.28 C ATOM 454 CG LYS A 29 -3.598 0.735 -7.742 1.00 14.94 C ATOM 455 CD LYS A 29 -4.579 1.083 -6.620 1.00 19.69 C ATOM 456 CE LYS A 29 -5.787 0.152 -6.741 1.00 22.63 C ATOM 457 NZ LYS A 29 -6.694 0.448 -7.872 1.00 24.98 N ATOM 0 H LYS A 29 -1.296 -0.789 -7.331 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.524 1.007 -9.432 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.951 0.977 -6.362 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.342 2.428 -7.263 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.940 1.138 -8.696 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.514 -0.345 -7.864 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.102 0.964 -5.647 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.892 2.124 -6.697 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.429 -0.873 -6.841 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -6.359 0.201 -5.814 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.481 -0.232 -7.873 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -7.070 1.412 -7.772 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -6.169 0.372 -8.767 1.00 24.98 H new ATOM 471 N ILE A 30 0.824 1.790 -7.290 1.00 4.57 N ATOM 472 CA ILE A 30 1.970 2.639 -7.187 1.00 5.58 C ATOM 473 C ILE A 30 2.927 2.354 -8.294 1.00 7.26 C ATOM 474 O ILE A 30 3.378 3.321 -8.906 1.00 9.46 O ATOM 475 CB ILE A 30 2.614 2.498 -5.840 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.625 2.959 -4.756 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.061 3.020 -5.800 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.223 2.405 -3.464 1.00 2.00 C ATOM 0 H ILE A 30 0.782 1.046 -6.594 1.00 4.57 H new ATOM 0 HA ILE A 30 1.651 3.677 -7.286 1.00 5.58 H new ATOM 0 HB ILE A 30 2.803 1.451 -5.601 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.542 4.045 -4.725 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.624 2.567 -4.934 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.468 2.888 -4.797 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.668 2.464 -6.514 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.073 4.078 -6.060 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.588 2.680 -2.622 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.288 1.319 -3.530 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.220 2.820 -3.317 1.00 2.00 H new ATOM 490 N GLN A 31 3.194 1.094 -8.679 1.00 7.06 N ATOM 491 CA GLN A 31 4.058 0.669 -9.737 1.00 8.67 C ATOM 492 C GLN A 31 3.703 1.237 -11.068 1.00 10.90 C ATOM 493 O GLN A 31 4.507 1.764 -11.835 1.00 9.63 O ATOM 494 CB GLN A 31 4.097 -0.852 -9.962 1.00 9.12 C ATOM 495 CG GLN A 31 4.882 -1.443 -11.135 1.00 10.76 C ATOM 496 CD GLN A 31 4.689 -2.926 -11.419 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.607 -3.745 -11.428 1.00 14.48 O ATOM 498 NE2 GLN A 31 3.411 -3.343 -11.621 1.00 14.76 N ATOM 0 H GLN A 31 2.764 0.300 -8.204 1.00 7.06 H new ATOM 0 HA GLN A 31 5.022 1.035 -9.383 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.492 -1.302 -9.051 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.065 -1.189 -10.063 1.00 9.12 H new ATOM 0 HG2 GLN A 31 4.615 -0.888 -12.035 1.00 10.76 H new ATOM 0 HG3 GLN A 31 5.943 -1.268 -10.955 1.00 10.76 H new ATOM 0 HE21 GLN A 31 2.647 -2.667 -11.614 1.00 14.76 H new ATOM 0 HE22 GLN A 31 3.216 -4.332 -11.779 1.00 14.76 H new ATOM 507 N ASP A 32 2.400 1.285 -11.398 1.00 10.93 N ATOM 508 CA ASP A 32 1.828 1.787 -12.609 1.00 14.01 C ATOM 509 C ASP A 32 2.023 3.260 -12.716 1.00 14.04 C ATOM 510 O ASP A 32 2.471 3.607 -13.808 1.00 13.39 O ATOM 511 CB ASP A 32 0.343 1.414 -12.750 1.00 18.01 C ATOM 512 CG ASP A 32 -0.245 1.601 -14.141 1.00 24.33 C ATOM 513 OD1 ASP A 32 0.172 0.820 -15.038 1.00 25.17 O ATOM 514 OD2 ASP A 32 -1.208 2.407 -14.251 1.00 26.29 O ATOM 0 H ASP A 32 1.684 0.941 -10.758 1.00 10.93 H new ATOM 0 HA ASP A 32 2.354 1.309 -13.435 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.218 0.371 -12.458 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -0.234 2.014 -12.046 1.00 18.01 H new ATOM 519 N LYS A 33 1.844 4.126 -11.702 1.00 14.22 N ATOM 520 CA LYS A 33 1.880 5.554 -11.756 1.00 14.00 C ATOM 521 C LYS A 33 3.117 6.248 -11.299 1.00 12.37 C ATOM 522 O LYS A 33 3.649 7.101 -12.008 1.00 12.17 O ATOM 523 CB LYS A 33 0.726 6.074 -10.883 1.00 18.62 C ATOM 524 CG LYS A 33 -0.688 5.646 -11.281 1.00 24.00 C ATOM 525 CD LYS A 33 -1.088 5.853 -12.743 1.00 27.61 C ATOM 526 CE LYS A 33 -2.551 5.607 -13.118 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.820 4.160 -12.960 1.00 30.06 N ATOM 0 H LYS A 33 1.657 3.792 -10.757 1.00 14.22 H new ATOM 0 HA LYS A 33 1.817 5.782 -12.820 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.903 5.749 -9.858 1.00 18.62 H new ATOM 0 HB3 LYS A 33 0.764 7.163 -10.884 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -0.801 4.588 -11.045 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.396 6.190 -10.655 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.838 6.878 -13.018 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.469 5.199 -13.357 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.213 6.191 -12.478 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.741 5.921 -14.144 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -3.683 3.908 -13.483 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.017 3.615 -13.334 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.949 3.939 -11.952 1.00 30.06 H new ATOM 541 N GLU A 34 3.672 5.779 -10.166 1.00 10.11 N ATOM 542 CA GLU A 34 4.810 6.376 -9.540 1.00 10.07 C ATOM 543 C GLU A 34 6.052 5.729 -10.049 1.00 9.32 C ATOM 544 O GLU A 34 7.083 6.374 -10.233 1.00 11.61 O ATOM 545 CB GLU A 34 4.671 6.221 -8.016 1.00 14.77 C ATOM 546 CG GLU A 34 3.637 7.124 -7.341 1.00 18.75 C ATOM 547 CD GLU A 34 4.024 8.575 -7.594 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.022 9.088 -7.021 1.00 21.95 O ATOM 549 OE2 GLU A 34 3.254 9.245 -8.332 1.00 25.19 O ATOM 0 H GLU A 34 3.318 4.960 -9.671 1.00 10.11 H new ATOM 0 HA GLU A 34 4.869 7.439 -9.776 1.00 10.07 H new ATOM 0 HB2 GLU A 34 4.416 5.184 -7.798 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.643 6.412 -7.561 1.00 14.77 H new ATOM 0 HG2 GLU A 34 2.642 6.923 -7.738 1.00 18.75 H new ATOM 0 HG3 GLU A 34 3.600 6.923 -6.270 1.00 18.75 H new ATOM 556 N GLY A 35 6.030 4.403 -10.274 1.00 7.22 N ATOM 557 CA GLY A 35 7.126 3.774 -10.943 1.00 6.29 C ATOM 558 C GLY A 35 8.035 3.000 -10.052 1.00 6.93 C ATOM 559 O GLY A 35 9.160 2.717 -10.462 1.00 7.41 O ATOM 0 H GLY A 35 5.272 3.778 -10.000 1.00 7.22 H new ATOM 0 HA2 GLY A 35 6.732 3.105 -11.708 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.708 4.539 -11.458 1.00 6.29 H new ATOM 563 N ILE A 36 7.550 2.583 -8.869 1.00 5.86 N ATOM 564 CA ILE A 36 8.295 1.907 -7.852 1.00 6.07 C ATOM 565 C ILE A 36 8.178 0.436 -8.053 1.00 6.36 C ATOM 566 O ILE A 36 7.018 0.029 -8.017 1.00 6.18 O ATOM 567 CB ILE A 36 7.966 2.251 -6.430 1.00 7.47 C ATOM 568 CG1 ILE A 36 7.972 3.776 -6.229 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.988 1.556 -5.513 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.556 4.251 -4.837 1.00 9.49 C ATOM 0 H ILE A 36 6.575 2.727 -8.606 1.00 5.86 H new ATOM 0 HA ILE A 36 9.317 2.264 -7.980 1.00 6.07 H new ATOM 0 HB ILE A 36 6.965 1.901 -6.180 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.974 4.150 -6.438 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.304 4.226 -6.964 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.765 1.795 -4.473 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.932 0.477 -5.658 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.992 1.903 -5.758 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.593 5.340 -4.798 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.541 3.915 -4.626 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.237 3.838 -4.093 1.00 9.49 H new ATOM 582 N PRO A 37 9.107 -0.456 -8.229 1.00 8.65 N ATOM 583 CA PRO A 37 8.815 -1.848 -8.410 1.00 9.18 C ATOM 584 C PRO A 37 8.213 -2.513 -7.220 1.00 9.85 C ATOM 585 O PRO A 37 8.441 -2.004 -6.124 1.00 8.51 O ATOM 586 CB PRO A 37 10.164 -2.490 -8.726 1.00 11.42 C ATOM 587 CG PRO A 37 11.264 -1.421 -8.822 1.00 9.27 C ATOM 588 CD PRO A 37 10.543 -0.230 -8.171 1.00 8.33 C ATOM 0 HA PRO A 37 8.068 -1.962 -9.195 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.419 -3.213 -7.951 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.100 -3.039 -9.666 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.168 -1.705 -8.283 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.557 -1.217 -9.852 1.00 9.27 H new ATOM 0 HD2 PRO A 37 10.865 -0.115 -7.136 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.800 0.694 -8.689 1.00 8.33 H new ATOM 596 N PRO A 38 7.361 -3.486 -7.354 1.00 8.71 N ATOM 597 CA PRO A 38 6.497 -3.903 -6.288 1.00 9.08 C ATOM 598 C PRO A 38 7.185 -4.775 -5.295 1.00 9.28 C ATOM 599 O PRO A 38 6.710 -5.063 -4.197 1.00 6.50 O ATOM 600 CB PRO A 38 5.525 -4.760 -7.097 1.00 10.31 C ATOM 601 CG PRO A 38 6.391 -5.529 -8.107 1.00 10.81 C ATOM 602 CD PRO A 38 7.295 -4.356 -8.518 1.00 12.00 C ATOM 0 HA PRO A 38 6.085 -3.080 -5.704 1.00 9.08 H new ATOM 0 HB2 PRO A 38 4.976 -5.445 -6.451 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.787 -4.140 -7.606 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.940 -6.357 -7.658 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.818 -5.940 -8.938 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.287 -4.707 -8.802 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.885 -3.828 -9.379 1.00 12.00 H new ATOM 610 N ASP A 39 8.427 -5.218 -5.558 1.00 11.20 N ATOM 611 CA ASP A 39 9.203 -6.042 -4.684 1.00 14.96 C ATOM 612 C ASP A 39 9.890 -5.178 -3.683 1.00 13.99 C ATOM 613 O ASP A 39 10.119 -5.553 -2.534 1.00 13.75 O ATOM 614 CB ASP A 39 10.194 -6.843 -5.545 1.00 24.16 C ATOM 615 CG ASP A 39 11.263 -6.078 -6.313 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.879 -5.216 -7.149 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.436 -6.529 -6.218 1.00 34.22 O ATOM 0 H ASP A 39 8.915 -4.990 -6.424 1.00 11.20 H new ATOM 0 HA ASP A 39 8.580 -6.745 -4.131 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.699 -7.557 -4.894 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.616 -7.422 -6.266 1.00 24.16 H new ATOM 622 N GLN A 40 10.276 -3.978 -4.151 1.00 11.60 N ATOM 623 CA GLN A 40 11.144 -2.987 -3.594 1.00 10.76 C ATOM 624 C GLN A 40 10.433 -2.097 -2.634 1.00 8.01 C ATOM 625 O GLN A 40 11.070 -1.547 -1.736 1.00 8.96 O ATOM 626 CB GLN A 40 11.800 -2.156 -4.710 1.00 11.14 C ATOM 627 CG GLN A 40 13.079 -1.504 -4.181 1.00 14.85 C ATOM 628 CD GLN A 40 13.719 -0.611 -5.234 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.497 0.597 -5.297 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.615 -1.164 -6.095 1.00 18.16 N ATOM 0 H GLN A 40 9.923 -3.662 -5.054 1.00 11.60 H new ATOM 0 HA GLN A 40 11.921 -3.512 -3.038 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.031 -2.793 -5.564 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.108 -1.391 -5.062 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.850 -0.916 -3.293 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.785 -2.277 -3.878 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.810 -2.164 -6.055 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.092 -0.578 -6.780 1.00 18.16 H new ATOM 639 N GLN A 41 9.116 -1.892 -2.810 1.00 6.52 N ATOM 640 CA GLN A 41 8.298 -1.300 -1.797 1.00 3.87 C ATOM 641 C GLN A 41 7.666 -2.310 -0.902 1.00 4.79 C ATOM 642 O GLN A 41 7.418 -3.476 -1.202 1.00 6.34 O ATOM 643 CB GLN A 41 7.174 -0.512 -2.492 1.00 4.20 C ATOM 644 CG GLN A 41 6.363 -1.363 -3.472 1.00 3.20 C ATOM 645 CD GLN A 41 5.126 -0.662 -4.016 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.178 -0.391 -3.281 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.074 -0.474 -5.362 1.00 7.13 N ATOM 0 H GLN A 41 8.613 -2.139 -3.662 1.00 6.52 H new ATOM 0 HA GLN A 41 8.937 -0.665 -1.184 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.505 -0.102 -1.736 1.00 4.20 H new ATOM 0 HB3 GLN A 41 7.608 0.333 -3.026 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.003 -1.649 -4.306 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.058 -2.283 -2.974 1.00 3.20 H new ATOM 0 HE21 GLN A 41 5.880 -0.710 -5.941 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.229 -0.097 -5.792 1.00 7.13 H new ATOM 656 N ARG A 42 7.331 -1.865 0.323 1.00 5.73 N ATOM 657 CA ARG A 42 6.491 -2.647 1.175 1.00 6.97 C ATOM 658 C ARG A 42 5.562 -1.759 1.929 1.00 7.15 C ATOM 659 O ARG A 42 5.910 -0.637 2.296 1.00 7.33 O ATOM 660 CB ARG A 42 7.298 -3.547 2.126 1.00 13.23 C ATOM 661 CG ARG A 42 6.628 -4.822 2.643 1.00 21.27 C ATOM 662 CD ARG A 42 7.673 -5.549 3.492 1.00 26.14 C ATOM 663 NE ARG A 42 7.341 -6.995 3.624 1.00 32.26 N ATOM 664 CZ ARG A 42 8.254 -8.010 3.648 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.567 -7.849 3.311 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.761 -9.273 3.803 1.00 36.39 N ATOM 0 H ARG A 42 7.637 -0.976 0.719 1.00 5.73 H new ATOM 0 HA ARG A 42 5.906 -3.315 0.543 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.217 -3.835 1.615 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.588 -2.947 2.989 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.745 -4.583 3.236 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.296 -5.449 1.815 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.657 -5.438 3.037 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.725 -5.092 4.480 1.00 26.14 H new ATOM 0 HE ARG A 42 6.356 -7.246 3.703 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.911 -6.933 3.022 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.204 -8.645 3.348 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.756 -9.421 3.894 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.398 -10.069 3.828 1.00 36.39 H new ATOM 680 N LEU A 43 4.328 -2.266 2.096 1.00 4.65 N ATOM 681 CA LEU A 43 3.337 -1.568 2.854 1.00 3.51 C ATOM 682 C LEU A 43 3.106 -2.044 4.247 1.00 5.56 C ATOM 683 O LEU A 43 2.578 -3.143 4.402 1.00 4.19 O ATOM 684 CB LEU A 43 1.960 -1.530 2.169 1.00 3.74 C ATOM 685 CG LEU A 43 1.945 -0.716 0.865 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.605 -1.073 0.199 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.977 0.796 1.143 1.00 9.55 C ATOM 0 H LEU A 43 4.017 -3.156 1.708 1.00 4.65 H new ATOM 0 HA LEU A 43 3.789 -0.577 2.905 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.642 -2.550 1.955 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.231 -1.107 2.860 1.00 3.74 H new ATOM 0 HG LEU A 43 2.814 -0.945 0.249 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.512 -0.533 -0.743 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.568 -2.145 0.008 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.216 -0.794 0.860 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.965 1.340 0.198 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.105 1.076 1.734 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.884 1.045 1.694 1.00 9.55 H new ATOM 699 N ILE A 44 3.503 -1.204 5.220 1.00 4.58 N ATOM 700 CA ILE A 44 3.237 -1.381 6.614 1.00 5.55 C ATOM 701 C ILE A 44 2.029 -0.623 7.045 1.00 5.46 C ATOM 702 O ILE A 44 1.902 0.581 6.830 1.00 6.04 O ATOM 703 CB ILE A 44 4.354 -0.883 7.482 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.772 -1.220 6.990 1.00 10.31 C ATOM 705 CG2 ILE A 44 4.061 -1.426 8.891 1.00 7.39 C ATOM 706 CD1 ILE A 44 6.040 -2.721 6.889 1.00 13.90 C ATOM 0 H ILE A 44 4.037 -0.358 5.023 1.00 4.58 H new ATOM 0 HA ILE A 44 3.103 -2.456 6.733 1.00 5.55 H new ATOM 0 HB ILE A 44 4.370 0.207 7.461 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.927 -0.764 6.012 1.00 10.31 H new ATOM 0 HG13 ILE A 44 6.499 -0.774 7.668 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.842 -1.098 9.577 1.00 7.39 H new ATOM 0 HG22 ILE A 44 3.097 -1.050 9.232 1.00 7.39 H new ATOM 0 HG23 ILE A 44 4.037 -2.515 8.863 1.00 7.39 H new ATOM 0 HD11 ILE A 44 7.058 -2.886 6.536 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.917 -3.179 7.870 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.336 -3.170 6.188 1.00 13.90 H new ATOM 718 N PHE A 45 1.106 -1.262 7.787 1.00 6.75 N ATOM 719 CA PHE A 45 0.030 -0.568 8.425 1.00 4.70 C ATOM 720 C PHE A 45 0.294 -0.660 9.888 1.00 6.34 C ATOM 721 O PHE A 45 0.483 -1.698 10.522 1.00 5.45 O ATOM 722 CB PHE A 45 -1.343 -1.213 8.171 1.00 5.51 C ATOM 723 CG PHE A 45 -2.593 -0.690 8.791 1.00 5.98 C ATOM 724 CD1 PHE A 45 -2.756 0.675 8.801 1.00 6.86 C ATOM 725 CD2 PHE A 45 -3.486 -1.470 9.487 1.00 5.87 C ATOM 726 CE1 PHE A 45 -3.878 1.254 9.346 1.00 6.68 C ATOM 727 CE2 PHE A 45 -4.613 -0.915 10.047 1.00 6.64 C ATOM 728 CZ PHE A 45 -4.819 0.440 9.930 1.00 6.84 C ATOM 0 H PHE A 45 1.106 -2.270 7.946 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.009 0.449 8.034 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.500 -1.202 7.092 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -1.258 -2.258 8.470 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -1.989 1.304 8.373 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -3.301 -2.529 9.595 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -4.017 2.325 9.316 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -5.326 -1.534 10.571 1.00 6.64 H new ATOM 0 HZ PHE A 45 -5.736 0.872 10.303 1.00 6.84 H new ATOM 738 N ALA A 46 0.374 0.531 10.507 1.00 6.53 N ATOM 739 CA ALA A 46 0.824 0.616 11.861 1.00 7.15 C ATOM 740 C ALA A 46 2.197 0.099 12.118 1.00 9.00 C ATOM 741 O ALA A 46 3.125 0.860 11.846 1.00 11.15 O ATOM 742 CB ALA A 46 -0.272 0.296 12.892 1.00 8.99 C ATOM 0 H ALA A 46 0.131 1.424 10.077 1.00 6.53 H new ATOM 0 HA ALA A 46 1.006 1.676 12.041 1.00 7.15 H new ATOM 0 HB1 ALA A 46 0.139 0.380 13.898 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -1.096 1.000 12.777 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -0.637 -0.719 12.732 1.00 8.99 H new ATOM 748 N GLY A 47 2.333 -1.138 12.627 1.00 9.35 N ATOM 749 CA GLY A 47 3.565 -1.797 12.930 1.00 11.68 C ATOM 750 C GLY A 47 3.461 -3.168 12.358 1.00 11.14 C ATOM 751 O GLY A 47 4.259 -4.003 12.781 1.00 13.93 O ATOM 0 H GLY A 47 1.522 -1.719 12.842 1.00 9.35 H new ATOM 0 HA2 GLY A 47 4.409 -1.259 12.498 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.729 -1.837 14.007 1.00 11.68 H new ATOM 755 N LYS A 48 2.545 -3.446 11.414 1.00 10.47 N ATOM 756 CA LYS A 48 2.235 -4.727 10.860 1.00 8.82 C ATOM 757 C LYS A 48 2.377 -4.697 9.377 1.00 7.68 C ATOM 758 O LYS A 48 1.827 -3.844 8.682 1.00 6.47 O ATOM 759 CB LYS A 48 0.857 -5.277 11.262 1.00 9.74 C ATOM 760 CG LYS A 48 -0.351 -4.871 10.415 1.00 14.14 C ATOM 761 CD LYS A 48 -1.622 -5.366 11.109 1.00 16.32 C ATOM 762 CE LYS A 48 -2.143 -4.430 12.201 1.00 20.04 C ATOM 763 NZ LYS A 48 -3.316 -5.021 12.882 1.00 23.92 N ATOM 0 H LYS A 48 1.972 -2.709 11.004 1.00 10.47 H new ATOM 0 HA LYS A 48 2.959 -5.419 11.289 1.00 8.82 H new ATOM 0 HB2 LYS A 48 0.917 -6.365 11.258 1.00 9.74 H new ATOM 0 HB3 LYS A 48 0.662 -4.972 12.290 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.382 -3.788 10.295 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.274 -5.300 9.416 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.402 -5.503 10.360 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.426 -6.345 11.547 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -1.354 -4.237 12.928 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -2.416 -3.470 11.764 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -3.654 -4.370 13.619 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.074 -5.183 12.189 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -3.045 -5.926 13.317 1.00 23.92 H new ATOM 777 N GLN A 49 3.106 -5.685 8.827 1.00 8.89 N ATOM 778 CA GLN A 49 3.498 -5.664 7.452 1.00 7.18 C ATOM 779 C GLN A 49 2.414 -6.380 6.722 1.00 8.23 C ATOM 780 O GLN A 49 2.055 -7.501 7.078 1.00 9.70 O ATOM 781 CB GLN A 49 4.906 -6.275 7.347 1.00 11.67 C ATOM 782 CG GLN A 49 5.163 -7.653 7.959 1.00 15.82 C ATOM 783 CD GLN A 49 6.637 -8.016 7.853 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.448 -7.740 8.736 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.930 -8.655 6.689 1.00 20.67 N ATOM 0 H GLN A 49 3.426 -6.506 9.341 1.00 8.89 H new ATOM 0 HA GLN A 49 3.594 -4.675 7.005 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.162 -6.332 6.289 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.604 -5.575 7.807 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.856 -7.656 9.005 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.560 -8.403 7.447 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.192 -8.844 6.011 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.888 -8.946 6.494 1.00 20.67 H new ATOM 794 N LEU A 50 1.840 -5.722 5.698 1.00 6.51 N ATOM 795 CA LEU A 50 0.778 -6.251 4.900 1.00 7.41 C ATOM 796 C LEU A 50 1.281 -7.079 3.767 1.00 8.27 C ATOM 797 O LEU A 50 2.344 -6.815 3.208 1.00 8.34 O ATOM 798 CB LEU A 50 0.031 -5.031 4.333 1.00 7.13 C ATOM 799 CG LEU A 50 -0.680 -4.023 5.251 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.285 -2.951 4.329 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.793 -4.549 6.172 1.00 8.14 C ATOM 0 H LEU A 50 2.127 -4.785 5.415 1.00 6.51 H new ATOM 0 HA LEU A 50 0.145 -6.898 5.507 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.751 -4.466 3.741 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.720 -5.413 3.642 1.00 7.13 H new ATOM 0 HG LEU A 50 0.083 -3.673 5.947 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.805 -2.205 4.930 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.490 -2.469 3.761 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.990 -3.418 3.641 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.200 -3.725 6.758 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.586 -4.991 5.569 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.383 -5.304 6.843 1.00 8.14 H new ATOM 813 N GLU A 51 0.565 -8.121 3.310 1.00 9.43 N ATOM 814 CA GLU A 51 0.959 -9.118 2.364 1.00 11.90 C ATOM 815 C GLU A 51 0.100 -9.278 1.157 1.00 11.49 C ATOM 816 O GLU A 51 -1.126 -9.227 1.237 1.00 9.88 O ATOM 817 CB GLU A 51 1.062 -10.485 3.061 1.00 16.56 C ATOM 818 CG GLU A 51 1.625 -11.663 2.262 1.00 26.06 C ATOM 819 CD GLU A 51 1.401 -12.958 3.030 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.221 -13.392 3.118 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.385 -13.695 3.305 1.00 32.13 O ATOM 0 H GLU A 51 -0.388 -8.279 3.639 1.00 9.43 H new ATOM 0 HA GLU A 51 1.917 -8.753 1.992 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.680 -10.360 3.950 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.064 -10.761 3.403 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.140 -11.719 1.287 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.690 -11.516 2.081 1.00 26.06 H new ATOM 828 N ASP A 52 0.691 -9.667 0.013 1.00 12.71 N ATOM 829 CA ASP A 52 0.203 -9.942 -1.303 1.00 16.56 C ATOM 830 C ASP A 52 -1.238 -10.231 -1.552 1.00 15.83 C ATOM 831 O ASP A 52 -1.914 -9.417 -2.179 1.00 17.21 O ATOM 832 CB ASP A 52 1.031 -11.126 -1.827 1.00 21.05 C ATOM 833 CG ASP A 52 2.517 -10.813 -1.727 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.952 -9.748 -2.241 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.309 -11.564 -1.096 1.00 25.82 O ATOM 0 H ASP A 52 1.700 -9.813 0.025 1.00 12.71 H new ATOM 0 HA ASP A 52 0.311 -8.985 -1.814 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.801 -12.023 -1.252 1.00 21.05 H new ATOM 0 HB3 ASP A 52 0.765 -11.335 -2.863 1.00 21.05 H new ATOM 840 N GLY A 53 -1.731 -11.440 -1.231 1.00 15.00 N ATOM 841 CA GLY A 53 -3.015 -11.934 -1.622 1.00 11.77 C ATOM 842 C GLY A 53 -4.147 -11.733 -0.673 1.00 11.10 C ATOM 843 O GLY A 53 -5.174 -12.407 -0.738 1.00 11.25 O ATOM 0 H GLY A 53 -1.205 -12.109 -0.668 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.282 -11.465 -2.569 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.921 -13.003 -1.812 1.00 11.77 H new ATOM 847 N ARG A 54 -4.017 -10.839 0.323 1.00 8.53 N ATOM 848 CA ARG A 54 -5.096 -10.365 1.133 1.00 9.05 C ATOM 849 C ARG A 54 -5.565 -9.038 0.645 1.00 8.96 C ATOM 850 O ARG A 54 -4.992 -8.429 -0.257 1.00 11.60 O ATOM 851 CB ARG A 54 -4.624 -10.264 2.594 1.00 7.97 C ATOM 852 CG ARG A 54 -5.146 -11.368 3.515 1.00 9.62 C ATOM 853 CD ARG A 54 -4.650 -11.164 4.948 1.00 12.20 C ATOM 854 NE ARG A 54 -5.215 -12.240 5.809 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.117 -12.156 7.168 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.008 -11.681 7.808 1.00 23.38 N ATOM 857 NH2 ARG A 54 -6.073 -12.701 7.975 1.00 25.50 N ATOM 0 H ARG A 54 -3.118 -10.428 0.575 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.930 -11.064 1.071 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.534 -10.281 2.611 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.934 -9.299 2.995 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -6.236 -11.374 3.501 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.817 -12.340 3.147 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.561 -11.190 4.978 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.956 -10.185 5.318 1.00 12.20 H new ATOM 0 HE ARG A 54 -5.677 -13.043 5.382 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.202 -11.368 7.267 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -3.986 -11.639 8.827 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -6.875 -13.179 7.564 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -5.986 -12.630 8.989 1.00 25.50 H new ATOM 871 N THR A 55 -6.795 -8.663 1.042 1.00 9.05 N ATOM 872 CA THR A 55 -7.443 -7.444 0.670 1.00 9.03 C ATOM 873 C THR A 55 -7.335 -6.573 1.874 1.00 8.15 C ATOM 874 O THR A 55 -7.118 -6.997 3.008 1.00 5.91 O ATOM 875 CB THR A 55 -8.869 -7.650 0.252 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.687 -8.303 1.212 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.836 -8.612 -0.947 1.00 11.71 C ATOM 0 H THR A 55 -7.367 -9.243 1.656 1.00 9.05 H new ATOM 0 HA THR A 55 -6.972 -6.995 -0.205 1.00 9.03 H new ATOM 0 HB THR A 55 -9.283 -6.658 0.069 1.00 11.15 H new ATOM 0 HG1 THR A 55 -9.359 -9.215 1.355 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.853 -8.797 -1.293 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.253 -8.168 -1.754 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.378 -9.554 -0.645 1.00 11.71 H new ATOM 885 N LEU A 56 -7.671 -5.295 1.620 1.00 6.91 N ATOM 886 CA LEU A 56 -7.903 -4.294 2.614 1.00 8.29 C ATOM 887 C LEU A 56 -8.939 -4.616 3.636 1.00 8.05 C ATOM 888 O LEU A 56 -8.838 -4.351 4.832 1.00 10.17 O ATOM 889 CB LEU A 56 -8.179 -2.988 1.849 1.00 6.60 C ATOM 890 CG LEU A 56 -7.006 -2.392 1.054 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.481 -1.534 -0.131 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.941 -1.701 1.922 1.00 9.85 C ATOM 0 H LEU A 56 -7.787 -4.942 0.670 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.018 -4.210 3.244 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.003 -3.166 1.158 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.520 -2.240 2.565 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.483 -3.246 0.625 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.616 -1.135 -0.661 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.072 -2.148 -0.811 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.092 -0.710 0.238 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.150 -1.309 1.283 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.399 -0.882 2.477 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.518 -2.422 2.622 1.00 9.85 H new ATOM 904 N SER A 57 -10.021 -5.303 3.228 1.00 8.92 N ATOM 905 CA SER A 57 -10.965 -5.909 4.114 1.00 9.00 C ATOM 906 C SER A 57 -10.456 -6.973 5.024 1.00 9.44 C ATOM 907 O SER A 57 -10.746 -6.925 6.218 1.00 10.91 O ATOM 908 CB SER A 57 -12.205 -6.450 3.381 1.00 10.32 C ATOM 909 OG SER A 57 -13.274 -6.786 4.254 1.00 13.59 O ATOM 0 H SER A 57 -10.247 -5.441 2.243 1.00 8.92 H new ATOM 0 HA SER A 57 -11.223 -5.064 4.753 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.550 -5.703 2.666 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.923 -7.333 2.808 1.00 10.32 H new ATOM 0 HG SER A 57 -14.031 -7.121 3.730 1.00 13.59 H new ATOM 915 N ASP A 58 -9.620 -7.917 4.556 1.00 9.11 N ATOM 916 CA ASP A 58 -9.153 -8.991 5.377 1.00 7.91 C ATOM 917 C ASP A 58 -8.295 -8.607 6.533 1.00 9.12 C ATOM 918 O ASP A 58 -8.228 -9.283 7.559 1.00 8.61 O ATOM 919 CB ASP A 58 -8.347 -9.950 4.484 1.00 8.41 C ATOM 920 CG ASP A 58 -9.208 -10.549 3.382 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.347 -11.013 3.659 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.729 -10.528 2.217 1.00 10.05 O ATOM 0 H ASP A 58 -9.265 -7.936 3.600 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.047 -9.436 5.815 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.508 -9.415 4.040 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.928 -10.750 5.094 1.00 8.41 H new ATOM 927 N TYR A 59 -7.563 -7.480 6.498 1.00 7.97 N ATOM 928 CA TYR A 59 -6.855 -6.913 7.604 1.00 8.45 C ATOM 929 C TYR A 59 -7.756 -6.073 8.442 1.00 10.98 C ATOM 930 O TYR A 59 -7.512 -5.954 9.642 1.00 12.95 O ATOM 931 CB TYR A 59 -5.625 -6.083 7.199 1.00 7.94 C ATOM 932 CG TYR A 59 -4.593 -7.005 6.647 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.928 -7.925 7.423 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.142 -6.778 5.368 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.929 -8.731 6.929 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.243 -7.649 4.800 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.569 -8.523 5.619 1.00 6.76 C ATOM 938 OH TYR A 59 -1.615 -9.351 4.989 1.00 7.63 O ATOM 0 H TYR A 59 -7.459 -6.931 5.645 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.493 -7.767 8.176 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.901 -5.335 6.456 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.230 -5.545 8.061 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.202 -8.019 8.464 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.492 -5.920 4.813 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.453 -9.486 7.537 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.070 -7.647 3.734 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.893 -9.526 4.066 1.00 7.63 H new ATOM 948 N ASN A 60 -8.755 -5.422 7.820 1.00 12.38 N ATOM 949 CA ASN A 60 -9.673 -4.495 8.405 1.00 13.94 C ATOM 950 C ASN A 60 -9.293 -3.064 8.237 1.00 14.16 C ATOM 951 O ASN A 60 -9.212 -2.349 9.234 1.00 14.26 O ATOM 952 CB ASN A 60 -10.129 -4.767 9.849 1.00 19.23 C ATOM 953 CG ASN A 60 -10.898 -6.077 9.945 1.00 22.65 C ATOM 954 OD1 ASN A 60 -10.369 -7.131 10.296 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.250 -6.073 9.802 1.00 24.09 N ATOM 0 H ASN A 60 -8.934 -5.557 6.825 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.554 -4.693 7.794 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.261 -4.803 10.507 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.758 -3.947 10.195 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.785 -6.922 9.984 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.730 -5.221 9.513 1.00 24.09 H new ATOM 962 N ILE A 61 -9.016 -2.672 6.980 1.00 11.08 N ATOM 963 CA ILE A 61 -8.683 -1.315 6.677 1.00 11.78 C ATOM 964 C ILE A 61 -9.789 -0.549 6.038 1.00 13.74 C ATOM 965 O ILE A 61 -10.251 -0.943 4.968 1.00 14.60 O ATOM 966 CB ILE A 61 -7.433 -1.345 5.849 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.239 -2.028 6.538 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.187 0.066 5.290 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.073 -2.455 5.647 1.00 11.42 C ATOM 0 H ILE A 61 -9.023 -3.296 6.173 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.512 -0.767 7.604 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.571 -2.008 4.995 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.853 -1.349 7.298 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.609 -2.912 7.058 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.281 0.064 4.684 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.035 0.366 4.674 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.071 0.769 6.115 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.300 -2.922 6.258 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.427 -3.167 4.902 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.659 -1.580 5.145 1.00 11.42 H new ATOM 981 N GLN A 62 -10.172 0.609 6.606 1.00 13.97 N ATOM 982 CA GLN A 62 -11.255 1.425 6.150 1.00 15.52 C ATOM 983 C GLN A 62 -10.876 2.725 5.530 1.00 13.94 C ATOM 984 O GLN A 62 -9.686 3.038 5.550 1.00 12.15 O ATOM 985 CB GLN A 62 -12.178 1.612 7.366 1.00 19.53 C ATOM 986 CG GLN A 62 -12.720 0.301 7.938 1.00 26.38 C ATOM 987 CD GLN A 62 -13.874 0.582 8.890 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.875 1.252 8.643 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.860 -0.095 10.070 1.00 32.71 N ATOM 0 H GLN A 62 -9.702 0.995 7.425 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.747 0.917 5.321 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.631 2.140 8.147 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.017 2.247 7.079 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.056 -0.346 7.128 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.927 -0.231 8.463 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.052 -0.665 10.321 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.657 -0.032 10.703 1.00 32.71 H new ATOM 998 N LYS A 63 -11.751 3.597 4.998 1.00 11.73 N ATOM 999 CA LYS A 63 -11.322 4.777 4.314 1.00 11.97 C ATOM 1000 C LYS A 63 -10.513 5.788 5.052 1.00 10.41 C ATOM 1001 O LYS A 63 -10.725 6.009 6.243 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.497 5.608 3.770 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.514 6.270 4.702 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.590 7.148 4.060 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.401 7.883 5.128 1.00 23.42 C ATOM 1006 NZ LYS A 63 -14.561 8.899 5.802 1.00 25.97 N ATOM 0 H LYS A 63 -12.764 3.483 5.042 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.691 4.301 3.563 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.066 6.401 3.158 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.059 4.958 3.100 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.014 5.484 5.268 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -12.966 6.880 5.420 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.124 7.870 3.390 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.254 6.532 3.453 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.267 8.362 4.671 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.780 7.171 5.861 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -15.171 9.594 6.278 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -13.952 8.435 6.505 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -13.969 9.383 5.097 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.583 6.433 4.326 1.00 10.04 N ATOM 1021 CA GLU A 64 -8.651 7.466 4.660 1.00 10.94 C ATOM 1022 C GLU A 64 -7.608 6.975 5.604 1.00 9.74 C ATOM 1023 O GLU A 64 -7.130 7.660 6.507 1.00 9.42 O ATOM 1024 CB GLU A 64 -9.408 8.727 5.108 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.572 9.148 4.209 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.571 10.066 4.899 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.306 10.428 6.077 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -12.671 10.333 4.347 1.00 32.61 O ATOM 0 H GLU A 64 -9.473 6.183 3.343 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.084 7.761 3.777 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -9.790 8.562 6.115 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -8.700 9.553 5.167 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.176 9.652 3.328 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.092 8.256 3.859 1.00 24.16 H new ATOM 1035 N SER A 65 -7.221 5.690 5.523 1.00 6.85 N ATOM 1036 CA SER A 65 -6.306 5.102 6.452 1.00 6.90 C ATOM 1037 C SER A 65 -4.906 5.279 5.975 1.00 4.72 C ATOM 1038 O SER A 65 -4.619 5.369 4.782 1.00 3.91 O ATOM 1039 CB SER A 65 -6.605 3.594 6.415 1.00 7.28 C ATOM 1040 OG SER A 65 -5.864 2.905 7.411 1.00 10.56 O ATOM 0 H SER A 65 -7.548 5.048 4.801 1.00 6.85 H new ATOM 0 HA SER A 65 -6.411 5.550 7.440 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.671 3.427 6.569 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.358 3.194 5.431 1.00 7.28 H new ATOM 0 HG SER A 65 -6.356 2.105 7.690 1.00 10.56 H new ATOM 1046 N THR A 66 -3.981 5.331 6.950 1.00 4.48 N ATOM 1047 CA THR A 66 -2.594 5.644 6.801 1.00 3.80 C ATOM 1048 C THR A 66 -1.752 4.431 6.599 1.00 4.60 C ATOM 1049 O THR A 66 -1.806 3.526 7.431 1.00 5.33 O ATOM 1050 CB THR A 66 -2.029 6.284 8.034 1.00 2.85 C ATOM 1051 OG1 THR A 66 -2.714 7.498 8.303 1.00 2.15 O ATOM 1052 CG2 THR A 66 -0.585 6.749 7.780 1.00 3.40 C ATOM 0 H THR A 66 -4.225 5.138 7.921 1.00 4.48 H new ATOM 0 HA THR A 66 -2.563 6.307 5.936 1.00 3.80 H new ATOM 0 HB THR A 66 -2.109 5.550 8.836 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.342 7.911 9.110 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.188 7.212 8.683 1.00 3.40 H new ATOM 0 HG22 THR A 66 0.031 5.891 7.510 1.00 3.40 H new ATOM 0 HG23 THR A 66 -0.574 7.474 6.966 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.014 4.317 5.481 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.074 3.254 5.301 1.00 3.85 C ATOM 1062 C LEU A 67 1.256 3.913 5.175 1.00 3.80 C ATOM 1063 O LEU A 67 1.459 5.091 4.884 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.401 2.472 4.017 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.745 1.727 3.958 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -1.921 1.011 2.608 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.954 0.781 5.153 1.00 8.12 C ATOM 0 H LEU A 67 -1.069 4.966 4.696 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.098 2.546 6.130 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.367 3.171 3.181 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.394 1.744 3.856 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.531 2.478 4.037 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -2.880 0.492 2.593 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.892 1.743 1.801 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.116 0.289 2.471 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.919 0.283 5.058 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.160 0.035 5.169 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.932 1.355 6.079 1.00 8.12 H new ATOM 1079 N HIS A 68 2.330 3.139 5.412 1.00 2.94 N ATOM 1080 CA HIS A 68 3.717 3.477 5.321 1.00 4.17 C ATOM 1081 C HIS A 68 4.454 2.696 4.289 1.00 5.32 C ATOM 1082 O HIS A 68 4.549 1.475 4.403 1.00 7.70 O ATOM 1083 CB HIS A 68 4.409 3.360 6.689 1.00 5.57 C ATOM 1084 CG HIS A 68 3.729 4.027 7.849 1.00 9.95 C ATOM 1085 ND1 HIS A 68 3.519 5.388 7.935 1.00 13.74 N ATOM 1086 CD2 HIS A 68 3.019 3.468 8.865 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.677 5.574 8.987 1.00 14.75 C ATOM 1088 NE2 HIS A 68 2.281 4.433 9.520 1.00 16.30 N ATOM 0 H HIS A 68 2.209 2.168 5.699 1.00 2.94 H new ATOM 0 HA HIS A 68 3.748 4.517 4.997 1.00 4.17 H new ATOM 0 HB2 HIS A 68 4.522 2.302 6.924 1.00 5.57 H new ATOM 0 HB3 HIS A 68 5.413 3.775 6.599 1.00 5.57 H new ATOM 0 HD2 HIS A 68 3.031 2.419 9.123 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.368 6.545 9.345 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.585 4.295 10.253 1.00 16.30 H new ATOM 1096 N LEU A 69 5.019 3.323 3.242 1.00 5.29 N ATOM 1097 CA LEU A 69 5.843 2.703 2.250 1.00 3.97 C ATOM 1098 C LEU A 69 7.283 2.774 2.625 1.00 5.07 C ATOM 1099 O LEU A 69 7.872 3.842 2.783 1.00 4.34 O ATOM 1100 CB LEU A 69 5.589 3.309 0.859 1.00 6.08 C ATOM 1101 CG LEU A 69 6.342 2.560 -0.253 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.522 2.569 -1.554 1.00 9.96 C ATOM 1103 CD2 LEU A 69 7.778 3.003 -0.579 1.00 6.87 C ATOM 0 H LEU A 69 4.893 4.322 3.078 1.00 5.29 H new ATOM 0 HA LEU A 69 5.571 1.649 2.201 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.520 3.290 0.647 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.895 4.355 0.860 1.00 6.08 H new ATOM 0 HG LEU A 69 6.456 1.564 0.174 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.068 2.035 -2.332 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.563 2.080 -1.383 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.353 3.598 -1.871 1.00 9.96 H new ATOM 0 HD21 LEU A 69 8.177 2.383 -1.382 1.00 6.87 H new ATOM 0 HD22 LEU A 69 7.774 4.046 -0.894 1.00 6.87 H new ATOM 0 HD23 LEU A 69 8.403 2.894 0.308 1.00 6.87 H new ATOM 1115 N VAL A 70 7.940 1.621 2.849 1.00 4.29 N ATOM 1116 CA VAL A 70 9.318 1.449 3.189 1.00 6.26 C ATOM 1117 C VAL A 70 9.956 0.787 2.016 1.00 9.22 C ATOM 1118 O VAL A 70 9.462 -0.139 1.374 1.00 9.36 O ATOM 1119 CB VAL A 70 9.586 0.630 4.416 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.129 1.505 5.595 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.901 -0.746 4.456 1.00 8.54 C ATOM 0 H VAL A 70 7.457 0.725 2.785 1.00 4.29 H new ATOM 0 HA VAL A 70 9.722 2.434 3.423 1.00 6.26 H new ATOM 0 HB VAL A 70 10.646 0.377 4.445 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.295 0.971 6.530 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.700 2.434 5.602 1.00 9.76 H new ATOM 0 HG13 VAL A 70 8.068 1.732 5.490 1.00 9.76 H new ATOM 0 HG21 VAL A 70 9.161 -1.255 5.384 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.820 -0.616 4.404 1.00 8.54 H new ATOM 0 HG23 VAL A 70 9.236 -1.344 3.608 1.00 8.54 H new ATOM 1131 N LEU A 71 11.128 1.325 1.634 1.00 12.71 N ATOM 1132 CA LEU A 71 11.768 0.814 0.462 1.00 16.06 C ATOM 1133 C LEU A 71 12.857 -0.088 0.934 1.00 18.09 C ATOM 1134 O LEU A 71 13.515 0.096 1.956 1.00 19.26 O ATOM 1135 CB LEU A 71 12.423 1.922 -0.381 1.00 17.10 C ATOM 1136 CG LEU A 71 11.515 2.960 -1.063 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.354 4.092 -1.680 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.714 2.371 -2.236 1.00 17.51 C ATOM 0 H LEU A 71 11.616 2.082 2.113 1.00 12.71 H new ATOM 0 HA LEU A 71 11.022 0.317 -0.158 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.118 2.461 0.263 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.017 1.440 -1.158 1.00 17.10 H new ATOM 0 HG LEU A 71 10.845 3.311 -0.278 1.00 19.37 H new ATOM 0 HD11 LEU A 71 11.693 4.816 -2.157 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.929 4.587 -0.897 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.035 3.677 -2.423 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.092 3.149 -2.678 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.402 1.985 -2.988 1.00 17.51 H new ATOM 0 HD23 LEU A 71 10.080 1.561 -1.874 1.00 17.51 H new ATOM 1150 N ARG A 72 13.077 -1.176 0.175 1.00 21.47 N ATOM 1151 CA ARG A 72 13.962 -2.249 0.507 1.00 25.83 C ATOM 1152 C ARG A 72 15.418 -2.041 0.269 1.00 27.74 C ATOM 1153 O ARG A 72 15.892 -1.741 -0.826 1.00 30.65 O ATOM 1154 CB ARG A 72 13.371 -3.440 -0.266 1.00 28.49 C ATOM 1155 CG ARG A 72 13.786 -4.801 0.296 1.00 31.79 C ATOM 1156 CD ARG A 72 13.376 -6.025 -0.526 1.00 34.05 C ATOM 1157 NE ARG A 72 13.255 -7.191 0.394 1.00 35.08 N ATOM 1158 CZ ARG A 72 12.492 -8.262 0.026 1.00 34.67 C ATOM 1159 NH1 ARG A 72 12.203 -8.566 -1.273 1.00 35.02 N ATOM 1160 NH2 ARG A 72 12.161 -9.131 1.025 1.00 34.97 N ATOM 0 H ARG A 72 12.610 -1.314 -0.721 1.00 21.47 H new ATOM 0 HA ARG A 72 13.993 -2.389 1.588 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.284 -3.367 -0.253 1.00 28.49 H new ATOM 0 HB3 ARG A 72 13.682 -3.376 -1.309 1.00 28.49 H new ATOM 0 HG2 ARG A 72 14.870 -4.810 0.406 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.363 -4.902 1.296 1.00 31.79 H new ATOM 0 HD2 ARG A 72 12.428 -5.842 -1.032 1.00 34.05 H new ATOM 0 HD3 ARG A 72 14.117 -6.228 -1.300 1.00 34.05 H new ATOM 0 HE ARG A 72 13.739 -7.189 1.292 1.00 35.08 H new ATOM 0 HH11 ARG A 72 12.563 -7.980 -2.026 1.00 35.02 H new ATOM 0 HH12 ARG A 72 11.627 -9.379 -1.490 1.00 35.02 H new ATOM 0 HH21 ARG A 72 12.482 -8.959 1.978 1.00 34.97 H new ATOM 0 HH22 ARG A 72 11.593 -9.952 0.819 1.00 34.97 H new ATOM 1174 N LEU A 73 16.174 -2.055 1.381 1.00 28.93 N ATOM 1175 CA LEU A 73 17.589 -1.885 1.504 1.00 30.76 C ATOM 1176 C LEU A 73 18.190 -3.200 1.865 1.00 32.18 C ATOM 1177 O LEU A 73 17.508 -4.184 2.146 1.00 32.31 O ATOM 1178 CB LEU A 73 17.887 -0.971 2.704 1.00 30.53 C ATOM 1179 CG LEU A 73 17.261 0.414 2.468 1.00 30.16 C ATOM 1180 CD1 LEU A 73 17.453 1.257 3.740 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.770 1.217 1.259 1.00 29.57 C ATOM 0 H LEU A 73 15.743 -2.202 2.294 1.00 28.93 H new ATOM 0 HA LEU A 73 17.980 -1.480 0.571 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.486 -1.411 3.617 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.964 -0.875 2.842 1.00 30.53 H new ATOM 0 HG LEU A 73 16.217 0.209 2.233 1.00 30.16 H new ATOM 0 HD11 LEU A 73 17.015 2.244 3.592 1.00 29.11 H new ATOM 0 HD12 LEU A 73 16.963 0.765 4.580 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.517 1.360 3.951 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.246 2.172 1.210 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.840 1.395 1.365 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.585 0.654 0.344 1.00 29.57 H new ATOM 1193 N ARG A 74 19.533 -3.235 1.785 1.00 33.82 N ATOM 1194 CA ARG A 74 20.189 -4.505 1.837 1.00 35.33 C ATOM 1195 C ARG A 74 20.343 -5.050 3.215 1.00 36.22 C ATOM 1196 O ARG A 74 20.092 -6.233 3.438 1.00 36.70 O ATOM 1197 CB ARG A 74 21.593 -4.408 1.215 1.00 36.91 C ATOM 1198 CG ARG A 74 22.412 -5.686 1.025 1.00 38.62 C ATOM 1199 CD ARG A 74 21.627 -6.795 0.321 1.00 39.75 C ATOM 1200 NE ARG A 74 21.192 -6.156 -0.953 1.00 41.13 N ATOM 1201 CZ ARG A 74 20.486 -6.871 -1.878 1.00 41.91 C ATOM 1202 NH1 ARG A 74 20.062 -8.156 -1.699 1.00 42.75 N ATOM 1203 NH2 ARG A 74 20.159 -6.299 -3.073 1.00 41.93 N ATOM 0 H ARG A 74 20.142 -2.423 1.689 1.00 33.82 H new ATOM 0 HA ARG A 74 19.544 -5.182 1.277 1.00 35.33 H new ATOM 0 HB2 ARG A 74 21.488 -3.937 0.238 1.00 36.91 H new ATOM 0 HB3 ARG A 74 22.181 -3.730 1.834 1.00 36.91 H new ATOM 0 HG2 ARG A 74 23.306 -5.456 0.445 1.00 38.62 H new ATOM 0 HG3 ARG A 74 22.747 -6.046 1.998 1.00 38.62 H new ATOM 0 HD2 ARG A 74 22.247 -7.673 0.139 1.00 39.75 H new ATOM 0 HD3 ARG A 74 20.775 -7.124 0.916 1.00 39.75 H new ATOM 0 HE ARG A 74 21.423 -5.179 -1.135 1.00 41.13 H new ATOM 0 HH11 ARG A 74 20.269 -8.645 -0.828 1.00 42.75 H new ATOM 0 HH12 ARG A 74 19.538 -8.628 -2.436 1.00 42.75 H new ATOM 0 HH21 ARG A 74 20.442 -5.340 -3.274 1.00 41.93 H new ATOM 0 HH22 ARG A 74 19.632 -6.831 -3.766 1.00 41.93 H new ATOM 1217 N GLY A 75 20.750 -4.244 4.211 1.00 36.31 N ATOM 1218 CA GLY A 75 21.066 -4.540 5.574 1.00 36.07 C ATOM 1219 C GLY A 75 20.101 -3.797 6.434 1.00 36.16 C ATOM 1220 O GLY A 75 20.528 -3.092 7.347 1.00 36.26 O ATOM 0 H GLY A 75 20.873 -3.248 4.030 1.00 36.31 H new ATOM 0 HA2 GLY A 75 20.996 -5.612 5.759 1.00 36.07 H new ATOM 0 HA3 GLY A 75 22.090 -4.243 5.803 1.00 36.07 H new ATOM 1224 N GLY A 76 18.784 -3.894 6.179 1.00 36.05 N ATOM 1225 CA GLY A 76 17.775 -3.284 6.988 1.00 36.19 C ATOM 1226 C GLY A 76 16.417 -3.910 6.704 1.00 36.20 C ATOM 1227 O GLY A 76 16.084 -4.128 5.509 1.00 36.13 O ATOM 1228 OXT GLY A 76 15.530 -4.083 7.583 1.00 36.27 O ATOM 0 H GLY A 76 18.409 -4.413 5.385 1.00 36.05 H new ATOM 0 HA2 GLY A 76 18.024 -3.403 8.042 1.00 36.19 H new ATOM 0 HA3 GLY A 76 17.738 -2.213 6.788 1.00 36.19 H new TER 1232 GLY A 76