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 7 THR OG1 : rot 180:sc= 0.176 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -171:sc= -2.11 (180deg=-2.73!) USER MOD Single : A 1 MET N :NH3+ -166:sc= 1.24 (180deg=1.09) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 1.18 (180deg=1.11) 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= 0.0275 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 1.16 (180deg=0.891) USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= -0.0133 (180deg=-0.308) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.135 K(o=-0.14,f=-2.9!) USER MOD Single : A 41 GLN : amide:sc= -0.267 K(o=-0.27,f=-4.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0693 X(o=-0.069,f=-0.0053) USER MOD Single : A 55 THR OG1 : rot -75:sc= 1.28 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.702 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -128:sc= 0.536 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.602 K(o=0.6,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.999 -4.654 -3.406 1.00 0.78 N ATOM 2 CA MET A 1 12.658 -5.092 -2.035 1.00 0.70 C ATOM 3 C MET A 1 11.279 -5.637 -1.889 1.00 0.62 C ATOM 4 O MET A 1 10.340 -5.043 -2.415 1.00 0.68 O ATOM 5 CB MET A 1 12.839 -3.832 -1.171 1.00 0.75 C ATOM 6 CG MET A 1 11.690 -2.843 -0.963 1.00 0.79 C ATOM 7 SD MET A 1 11.976 -1.647 0.378 1.00 1.10 S ATOM 8 CE MET A 1 10.494 -0.662 0.017 1.00 0.84 C ATOM 0 H1 MET A 1 14.027 -4.514 -3.480 1.00 0.78 H new ATOM 0 H2 MET A 1 12.698 -5.380 -4.087 1.00 0.78 H new ATOM 0 H3 MET A 1 12.512 -3.759 -3.616 1.00 0.78 H new ATOM 0 HA MET A 1 13.298 -5.923 -1.739 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.154 -4.166 -0.183 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.670 -3.270 -1.598 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.521 -2.298 -1.892 1.00 0.79 H new ATOM 0 HG3 MET A 1 10.778 -3.401 -0.750 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.511 0.252 0.611 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.477 -0.406 -1.042 1.00 0.84 H new ATOM 0 HE3 MET A 1 9.604 -1.240 0.265 1.00 0.84 H new ATOM 20 N GLN A 2 11.012 -6.744 -1.173 1.00 0.59 N ATOM 21 CA GLN A 2 9.703 -7.317 -1.105 1.00 0.56 C ATOM 22 C GLN A 2 8.993 -6.675 0.036 1.00 0.50 C ATOM 23 O GLN A 2 9.530 -6.624 1.142 1.00 0.60 O ATOM 24 CB GLN A 2 9.793 -8.832 -0.862 1.00 0.71 C ATOM 25 CG GLN A 2 10.339 -9.566 -2.089 1.00 1.15 C ATOM 26 CD GLN A 2 10.595 -11.053 -1.898 1.00 1.30 C ATOM 27 OE1 GLN A 2 10.189 -11.824 -1.029 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.263 -11.487 -3.001 1.00 1.72 N ATOM 0 H GLN A 2 11.715 -7.249 -0.633 1.00 0.59 H new ATOM 0 HA GLN A 2 9.172 -7.152 -2.042 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.437 -9.026 -0.004 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.805 -9.221 -0.614 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.635 -9.438 -2.911 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.272 -9.090 -2.391 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.584 -10.817 -3.700 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.443 -12.483 -3.129 1.00 1.72 H new ATOM 37 N ILE A 3 7.778 -6.129 -0.157 1.00 0.44 N ATOM 38 CA ILE A 3 6.974 -5.656 0.927 1.00 0.42 C ATOM 39 C ILE A 3 5.702 -6.399 1.146 1.00 0.40 C ATOM 40 O ILE A 3 5.260 -7.151 0.278 1.00 0.50 O ATOM 41 CB ILE A 3 6.624 -4.203 0.797 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.918 -3.883 -0.531 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.950 -3.444 0.983 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.446 -2.430 -0.561 1.00 0.72 C ATOM 0 H ILE A 3 7.349 -6.015 -1.075 1.00 0.44 H new ATOM 0 HA ILE A 3 7.621 -5.827 1.787 1.00 0.42 H new ATOM 0 HB ILE A 3 5.896 -3.897 1.548 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.599 -4.066 -1.363 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.066 -4.549 -0.664 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.770 -2.372 0.900 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.363 -3.668 1.967 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.657 -3.754 0.214 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.950 -2.228 -1.510 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.747 -2.257 0.258 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.304 -1.766 -0.452 1.00 0.72 H new ATOM 56 N PHE A 4 5.018 -6.313 2.302 1.00 0.37 N ATOM 57 CA PHE A 4 3.844 -7.093 2.543 1.00 0.38 C ATOM 58 C PHE A 4 2.648 -6.220 2.704 1.00 0.39 C ATOM 59 O PHE A 4 2.597 -5.402 3.622 1.00 0.60 O ATOM 60 CB PHE A 4 3.980 -7.904 3.843 1.00 0.45 C ATOM 61 CG PHE A 4 5.194 -8.766 3.790 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.398 -9.685 2.790 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.117 -8.579 4.792 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.546 -10.438 2.878 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.200 -9.418 4.897 1.00 1.40 C ATOM 66 CZ PHE A 4 7.417 -10.381 3.940 1.00 0.85 C ATOM 0 H PHE A 4 5.281 -5.699 3.073 1.00 0.37 H new ATOM 0 HA PHE A 4 3.728 -7.754 1.684 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.042 -7.229 4.696 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.094 -8.521 3.989 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.696 -9.810 1.979 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.990 -7.771 5.498 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.776 -11.112 2.066 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.880 -9.321 5.730 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.245 -11.070 4.020 1.00 0.85 H new ATOM 76 N VAL A 5 1.555 -6.301 1.925 1.00 0.35 N ATOM 77 CA VAL A 5 0.382 -5.510 2.130 1.00 0.35 C ATOM 78 C VAL A 5 -0.693 -6.322 2.766 1.00 0.35 C ATOM 79 O VAL A 5 -0.974 -7.389 2.222 1.00 0.46 O ATOM 80 CB VAL A 5 -0.080 -5.057 0.777 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.487 -4.462 0.961 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.917 -4.006 0.259 1.00 0.56 C ATOM 0 H VAL A 5 1.485 -6.935 1.129 1.00 0.35 H new ATOM 0 HA VAL A 5 0.603 -4.667 2.785 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.124 -5.870 0.052 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.865 -4.118 -0.002 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.155 -5.225 1.362 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.439 -3.622 1.654 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.602 -3.660 -0.726 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.946 -3.162 0.948 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.910 -4.450 0.187 1.00 0.56 H new ATOM 92 N LYS A 6 -1.260 -5.918 3.917 1.00 0.36 N ATOM 93 CA LYS A 6 -2.298 -6.668 4.554 1.00 0.39 C ATOM 94 C LYS A 6 -3.619 -6.060 4.229 1.00 0.46 C ATOM 95 O LYS A 6 -3.734 -4.846 4.391 1.00 0.53 O ATOM 96 CB LYS A 6 -2.087 -6.892 6.061 1.00 0.54 C ATOM 97 CG LYS A 6 -2.648 -8.201 6.619 1.00 1.22 C ATOM 98 CD LYS A 6 -2.016 -8.536 7.972 1.00 1.37 C ATOM 99 CE LYS A 6 -2.576 -9.735 8.740 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.582 -10.115 9.767 1.00 2.09 N ATOM 0 H LYS A 6 -0.997 -5.065 4.410 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.268 -7.679 4.148 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.018 -6.858 6.269 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.543 -6.062 6.601 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.729 -8.120 6.729 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.459 -9.011 5.915 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.952 -8.707 7.812 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.105 -7.657 8.611 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -3.528 -9.480 9.205 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.765 -10.568 8.063 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.936 -10.930 10.307 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.685 -10.368 9.305 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.425 -9.314 10.412 1.00 2.09 H new ATOM 114 N THR A 7 -4.656 -6.847 3.889 1.00 0.58 N ATOM 115 CA THR A 7 -5.977 -6.359 3.641 1.00 0.78 C ATOM 116 C THR A 7 -6.824 -6.278 4.864 1.00 0.94 C ATOM 117 O THR A 7 -6.257 -6.386 5.949 1.00 0.99 O ATOM 118 CB THR A 7 -6.755 -7.110 2.601 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.223 -8.375 3.046 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.851 -7.342 1.378 1.00 0.92 C ATOM 0 H THR A 7 -4.572 -7.858 3.783 1.00 0.58 H new ATOM 0 HA THR A 7 -5.770 -5.359 3.259 1.00 0.78 H new ATOM 0 HB THR A 7 -7.628 -6.502 2.363 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.722 -8.811 2.324 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.405 -7.887 0.614 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.529 -6.381 0.976 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.977 -7.922 1.676 1.00 0.92 H new ATOM 128 N LEU A 8 -8.110 -5.917 4.704 1.00 1.17 N ATOM 129 CA LEU A 8 -9.092 -5.988 5.741 1.00 1.39 C ATOM 130 C LEU A 8 -9.318 -7.383 6.211 1.00 1.44 C ATOM 131 O LEU A 8 -9.224 -7.667 7.404 1.00 1.60 O ATOM 132 CB LEU A 8 -10.416 -5.386 5.239 1.00 1.66 C ATOM 133 CG LEU A 8 -10.366 -3.916 4.791 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.803 -3.523 4.407 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.818 -2.987 5.888 1.00 2.43 C ATOM 0 H LEU A 8 -8.479 -5.563 3.821 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.717 -5.416 6.590 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.770 -5.988 4.402 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -11.157 -5.477 6.033 1.00 1.66 H new ATOM 0 HG LEU A 8 -9.684 -3.808 3.948 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.821 -2.483 4.080 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -12.151 -4.164 3.597 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -12.456 -3.643 5.271 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.803 -1.961 5.522 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.456 -3.048 6.769 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.806 -3.293 6.151 1.00 2.43 H new ATOM 147 N THR A 9 -9.600 -8.340 5.309 1.00 1.41 N ATOM 148 CA THR A 9 -9.870 -9.705 5.638 1.00 1.51 C ATOM 149 C THR A 9 -8.611 -10.410 6.012 1.00 1.37 C ATOM 150 O THR A 9 -8.756 -11.507 6.552 1.00 1.62 O ATOM 151 CB THR A 9 -10.509 -10.497 4.536 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.849 -10.474 3.280 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.816 -9.768 4.178 1.00 2.08 C ATOM 0 H THR A 9 -9.642 -8.154 4.307 1.00 1.41 H new ATOM 0 HA THR A 9 -10.576 -9.651 6.467 1.00 1.51 H new ATOM 0 HB THR A 9 -10.551 -11.516 4.920 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.348 -11.022 2.638 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.324 -10.305 3.377 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.462 -9.728 5.055 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.589 -8.754 3.848 1.00 2.08 H new ATOM 161 N GLY A 10 -7.421 -9.839 5.758 1.00 1.18 N ATOM 162 CA GLY A 10 -6.161 -10.358 6.194 1.00 1.22 C ATOM 163 C GLY A 10 -5.178 -10.952 5.246 1.00 0.99 C ATOM 164 O GLY A 10 -4.159 -11.519 5.637 1.00 1.31 O ATOM 0 H GLY A 10 -7.332 -8.975 5.224 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.648 -9.546 6.709 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.378 -11.122 6.941 1.00 1.22 H new ATOM 168 N LYS A 11 -5.437 -10.811 3.934 1.00 0.73 N ATOM 169 CA LYS A 11 -4.596 -11.395 2.936 1.00 0.60 C ATOM 170 C LYS A 11 -3.301 -10.660 2.950 1.00 0.51 C ATOM 171 O LYS A 11 -3.195 -9.437 3.027 1.00 0.63 O ATOM 172 CB LYS A 11 -5.233 -11.243 1.544 1.00 0.75 C ATOM 173 CG LYS A 11 -4.420 -12.073 0.548 1.00 0.87 C ATOM 174 CD LYS A 11 -5.121 -12.309 -0.791 1.00 1.04 C ATOM 175 CE LYS A 11 -5.330 -11.031 -1.606 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.020 -11.416 -2.857 1.00 1.40 N ATOM 0 H LYS A 11 -6.232 -10.290 3.563 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.455 -12.455 3.145 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.269 -11.580 1.562 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.244 -10.195 1.244 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.470 -11.571 0.364 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.189 -13.038 0.999 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -4.534 -13.014 -1.380 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.089 -12.776 -0.608 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.925 -10.310 -1.045 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.375 -10.554 -1.825 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.119 -10.581 -3.470 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.464 -12.143 -3.350 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.962 -11.794 -2.632 1.00 1.40 H new ATOM 190 N THR A 12 -2.172 -11.372 2.786 1.00 0.49 N ATOM 191 CA THR A 12 -0.866 -10.792 2.719 1.00 0.48 C ATOM 192 C THR A 12 -0.291 -10.842 1.346 1.00 0.52 C ATOM 193 O THR A 12 0.215 -11.881 0.927 1.00 0.72 O ATOM 194 CB THR A 12 0.098 -11.482 3.637 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.421 -11.671 4.945 1.00 0.77 O ATOM 196 CG2 THR A 12 1.360 -10.648 3.909 1.00 0.78 C ATOM 0 H THR A 12 -2.168 -12.388 2.697 1.00 0.49 H new ATOM 0 HA THR A 12 -1.000 -9.754 3.022 1.00 0.48 H new ATOM 0 HB THR A 12 0.299 -12.417 3.114 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.247 -12.126 5.499 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.021 -11.197 4.579 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.877 -10.453 2.969 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.078 -9.702 4.372 1.00 0.78 H new ATOM 204 N ILE A 13 -0.295 -9.666 0.692 1.00 0.48 N ATOM 205 CA ILE A 13 0.139 -9.525 -0.663 1.00 0.55 C ATOM 206 C ILE A 13 1.545 -9.032 -0.642 1.00 0.51 C ATOM 207 O ILE A 13 1.827 -7.974 -0.081 1.00 0.56 O ATOM 208 CB ILE A 13 -0.676 -8.575 -1.490 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.170 -8.749 -1.168 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.386 -8.773 -2.988 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.059 -7.780 -1.947 1.00 1.55 C ATOM 0 H ILE A 13 -0.608 -8.792 1.116 1.00 0.48 H new ATOM 0 HA ILE A 13 0.029 -10.505 -1.128 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.396 -7.552 -1.241 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.469 -9.772 -1.395 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.327 -8.600 -0.100 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.987 -8.075 -3.570 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.671 -8.591 -3.181 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.636 -9.794 -3.275 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.102 -7.948 -1.680 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.782 -6.755 -1.701 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.927 -7.945 -3.016 1.00 1.55 H new ATOM 223 N THR A 14 2.389 -9.878 -1.260 1.00 0.55 N ATOM 224 CA THR A 14 3.797 -9.743 -1.474 1.00 0.54 C ATOM 225 C THR A 14 4.019 -9.070 -2.786 1.00 0.55 C ATOM 226 O THR A 14 3.759 -9.707 -3.806 1.00 0.72 O ATOM 227 CB THR A 14 4.681 -10.951 -1.405 1.00 0.67 C ATOM 228 OG1 THR A 14 4.343 -11.677 -0.231 1.00 1.08 O ATOM 229 CG2 THR A 14 6.187 -10.653 -1.507 1.00 1.03 C ATOM 0 H THR A 14 2.042 -10.753 -1.652 1.00 0.55 H new ATOM 0 HA THR A 14 4.110 -9.170 -0.601 1.00 0.54 H new ATOM 0 HB THR A 14 4.494 -11.558 -2.291 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.909 -12.475 -0.165 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.747 -11.586 -1.448 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.397 -10.163 -2.458 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.485 -9.998 -0.688 1.00 1.03 H new ATOM 237 N LEU A 15 4.608 -7.862 -2.789 1.00 0.50 N ATOM 238 CA LEU A 15 4.871 -7.052 -3.938 1.00 0.55 C ATOM 239 C LEU A 15 6.333 -6.765 -3.969 1.00 0.52 C ATOM 240 O LEU A 15 6.886 -6.421 -2.925 1.00 0.58 O ATOM 241 CB LEU A 15 4.134 -5.704 -3.845 1.00 0.69 C ATOM 242 CG LEU A 15 2.599 -5.783 -3.806 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.118 -4.397 -3.343 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.947 -6.311 -5.094 1.00 1.55 C ATOM 0 H LEU A 15 4.923 -7.420 -1.926 1.00 0.50 H new ATOM 0 HA LEU A 15 4.535 -7.583 -4.829 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.475 -5.186 -2.949 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.426 -5.092 -4.698 1.00 0.69 H new ATOM 0 HG LEU A 15 2.271 -6.547 -3.101 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.029 -4.387 -3.294 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.527 -4.181 -2.356 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.456 -3.640 -4.050 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.864 -6.331 -4.972 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.206 -5.658 -5.927 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.308 -7.319 -5.298 1.00 1.55 H new ATOM 256 N GLU A 16 6.993 -6.831 -5.139 1.00 0.59 N ATOM 257 CA GLU A 16 8.339 -6.381 -5.315 1.00 0.63 C ATOM 258 C GLU A 16 8.142 -4.949 -5.677 1.00 0.65 C ATOM 259 O GLU A 16 7.415 -4.627 -6.616 1.00 0.81 O ATOM 260 CB GLU A 16 8.977 -7.189 -6.457 1.00 0.76 C ATOM 261 CG GLU A 16 9.708 -8.450 -5.994 1.00 1.41 C ATOM 262 CD GLU A 16 10.652 -9.037 -7.034 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.175 -9.676 -8.010 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.889 -8.957 -6.811 1.00 1.95 O ATOM 0 H GLU A 16 6.577 -7.210 -5.990 1.00 0.59 H new ATOM 0 HA GLU A 16 8.996 -6.502 -4.454 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.199 -7.472 -7.167 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.679 -6.550 -6.992 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.276 -8.218 -5.093 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.971 -9.205 -5.721 1.00 1.41 H new ATOM 271 N VAL A 17 8.896 -4.077 -4.985 1.00 0.61 N ATOM 272 CA VAL A 17 8.975 -2.669 -5.218 1.00 0.63 C ATOM 273 C VAL A 17 10.397 -2.238 -5.103 1.00 0.65 C ATOM 274 O VAL A 17 11.311 -2.887 -4.596 1.00 0.76 O ATOM 275 CB VAL A 17 8.152 -1.859 -4.260 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.639 -2.136 -4.314 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.520 -1.936 -2.770 1.00 0.92 C ATOM 0 H VAL A 17 9.490 -4.377 -4.211 1.00 0.61 H new ATOM 0 HA VAL A 17 8.577 -2.492 -6.217 1.00 0.63 H new ATOM 0 HB VAL A 17 8.403 -0.869 -4.641 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.127 -1.505 -3.587 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.264 -1.916 -5.314 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.452 -3.184 -4.079 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.844 -1.303 -2.195 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.432 -2.967 -2.426 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.545 -1.594 -2.630 1.00 0.92 H new ATOM 287 N GLU A 18 10.769 -1.087 -5.690 1.00 0.68 N ATOM 288 CA GLU A 18 11.975 -0.432 -5.287 1.00 0.74 C ATOM 289 C GLU A 18 11.581 0.710 -4.415 1.00 0.71 C ATOM 290 O GLU A 18 10.423 1.112 -4.502 1.00 0.74 O ATOM 291 CB GLU A 18 12.623 0.155 -6.554 1.00 0.88 C ATOM 292 CG GLU A 18 13.686 -0.760 -7.165 1.00 1.16 C ATOM 293 CD GLU A 18 14.860 -1.219 -6.312 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.535 -0.405 -5.626 1.00 2.35 O ATOM 295 OE2 GLU A 18 15.231 -2.414 -6.454 1.00 2.33 O ATOM 0 H GLU A 18 10.247 -0.617 -6.429 1.00 0.68 H new ATOM 0 HA GLU A 18 12.653 -1.114 -4.774 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.848 0.347 -7.296 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.076 1.116 -6.311 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.178 -1.653 -7.529 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.095 -0.249 -8.036 1.00 1.16 H new ATOM 302 N PRO A 19 12.268 1.281 -3.470 1.00 0.74 N ATOM 303 CA PRO A 19 11.695 2.201 -2.532 1.00 0.74 C ATOM 304 C PRO A 19 11.470 3.551 -3.120 1.00 0.70 C ATOM 305 O PRO A 19 10.864 4.429 -2.507 1.00 0.74 O ATOM 306 CB PRO A 19 12.600 2.259 -1.304 1.00 0.86 C ATOM 307 CG PRO A 19 13.961 1.806 -1.855 1.00 0.95 C ATOM 308 CD PRO A 19 13.572 0.849 -2.992 1.00 0.82 C ATOM 0 HA PRO A 19 10.706 1.845 -2.244 1.00 0.74 H new ATOM 0 HB2 PRO A 19 12.648 3.264 -0.886 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.246 1.600 -0.511 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.549 2.648 -2.220 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.559 1.306 -1.093 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.309 0.881 -3.794 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.533 -0.180 -2.636 1.00 0.82 H new ATOM 316 N SER A 20 11.976 3.737 -4.351 1.00 0.70 N ATOM 317 CA SER A 20 11.909 4.945 -5.115 1.00 0.74 C ATOM 318 C SER A 20 10.570 5.028 -5.765 1.00 0.71 C ATOM 319 O SER A 20 10.296 6.083 -6.335 1.00 0.80 O ATOM 320 CB SER A 20 12.949 5.000 -6.247 1.00 0.89 C ATOM 321 OG SER A 20 13.051 3.756 -6.922 1.00 1.45 O ATOM 0 H SER A 20 12.466 2.992 -4.847 1.00 0.70 H new ATOM 0 HA SER A 20 12.100 5.764 -4.421 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.673 5.779 -6.958 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.921 5.273 -5.836 1.00 0.89 H new ATOM 0 HG SER A 20 13.719 3.825 -7.636 1.00 1.45 H new ATOM 327 N ASP A 21 9.766 3.953 -5.702 1.00 0.70 N ATOM 328 CA ASP A 21 8.393 3.889 -6.098 1.00 0.73 C ATOM 329 C ASP A 21 7.499 4.716 -5.240 1.00 0.64 C ATOM 330 O ASP A 21 7.614 4.737 -4.016 1.00 0.66 O ATOM 331 CB ASP A 21 7.936 2.420 -6.102 1.00 0.87 C ATOM 332 CG ASP A 21 8.433 1.593 -7.279 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.352 2.107 -8.427 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.901 0.436 -7.102 1.00 1.69 O ATOM 0 H ASP A 21 10.103 3.059 -5.346 1.00 0.70 H new ATOM 0 HA ASP A 21 8.319 4.308 -7.102 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.272 1.948 -5.179 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.846 2.395 -6.094 1.00 0.87 H new ATOM 339 N THR A 22 6.487 5.395 -5.809 1.00 0.63 N ATOM 340 CA THR A 22 5.484 6.112 -5.084 1.00 0.58 C ATOM 341 C THR A 22 4.361 5.270 -4.583 1.00 0.53 C ATOM 342 O THR A 22 4.184 4.095 -4.903 1.00 0.58 O ATOM 343 CB THR A 22 5.017 7.352 -5.784 1.00 0.63 C ATOM 344 OG1 THR A 22 4.450 7.002 -7.039 1.00 0.70 O ATOM 345 CG2 THR A 22 6.248 8.242 -6.026 1.00 0.75 C ATOM 0 H THR A 22 6.362 5.447 -6.820 1.00 0.63 H new ATOM 0 HA THR A 22 5.998 6.449 -4.184 1.00 0.58 H new ATOM 0 HB THR A 22 4.270 7.871 -5.183 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.143 7.812 -7.497 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.942 9.156 -6.535 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.707 8.496 -5.070 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.969 7.706 -6.644 1.00 0.75 H new ATOM 353 N ILE A 23 3.512 5.812 -3.692 1.00 0.51 N ATOM 354 CA ILE A 23 2.309 5.206 -3.213 1.00 0.48 C ATOM 355 C ILE A 23 1.298 5.018 -4.292 1.00 0.48 C ATOM 356 O ILE A 23 0.506 4.082 -4.386 1.00 0.51 O ATOM 357 CB ILE A 23 1.812 5.952 -2.010 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.828 6.067 -0.861 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.560 5.295 -1.406 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.720 4.935 -0.355 1.00 0.73 C ATOM 0 H ILE A 23 3.677 6.731 -3.281 1.00 0.51 H new ATOM 0 HA ILE A 23 2.524 4.189 -2.884 1.00 0.48 H new ATOM 0 HB ILE A 23 1.604 6.946 -2.405 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.503 6.876 -1.140 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.261 6.409 0.005 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.233 5.866 -0.537 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.236 5.277 -2.150 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.795 4.275 -1.102 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.339 5.299 0.465 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.098 4.112 -0.003 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.360 4.586 -1.166 1.00 0.73 H new ATOM 372 N GLU A 24 1.263 5.921 -5.288 1.00 0.50 N ATOM 373 CA GLU A 24 0.527 5.818 -6.510 1.00 0.53 C ATOM 374 C GLU A 24 0.858 4.630 -7.347 1.00 0.50 C ATOM 375 O GLU A 24 -0.025 3.895 -7.787 1.00 0.55 O ATOM 376 CB GLU A 24 0.813 7.114 -7.288 1.00 0.64 C ATOM 377 CG GLU A 24 -0.352 7.526 -8.190 1.00 0.95 C ATOM 378 CD GLU A 24 -0.311 8.957 -8.707 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.753 9.390 -9.224 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.385 9.616 -8.669 1.00 1.62 O ATOM 0 H GLU A 24 1.792 6.792 -5.233 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.527 5.684 -6.267 1.00 0.53 H new ATOM 0 HB2 GLU A 24 1.024 7.918 -6.583 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.708 6.979 -7.895 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.382 6.851 -9.045 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.282 7.384 -7.639 1.00 0.95 H new ATOM 387 N ASN A 25 2.159 4.293 -7.401 1.00 0.51 N ATOM 388 CA ASN A 25 2.744 3.154 -8.036 1.00 0.52 C ATOM 389 C ASN A 25 2.285 1.880 -7.415 1.00 0.47 C ATOM 390 O ASN A 25 1.966 0.934 -8.133 1.00 0.53 O ATOM 391 CB ASN A 25 4.265 3.344 -7.910 1.00 0.64 C ATOM 392 CG ASN A 25 4.968 2.479 -8.946 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.336 1.343 -8.645 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.170 3.037 -10.169 1.00 1.57 N ATOM 0 H ASN A 25 2.867 4.877 -6.956 1.00 0.51 H new ATOM 0 HA ASN A 25 2.443 3.082 -9.081 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.525 4.392 -8.058 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.595 3.072 -6.908 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.650 2.509 -10.898 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.841 3.984 -10.358 1.00 1.57 H new ATOM 401 N VAL A 26 2.227 1.805 -6.074 1.00 0.45 N ATOM 402 CA VAL A 26 1.727 0.712 -5.297 1.00 0.44 C ATOM 403 C VAL A 26 0.284 0.481 -5.587 1.00 0.40 C ATOM 404 O VAL A 26 -0.041 -0.656 -5.925 1.00 0.44 O ATOM 405 CB VAL A 26 2.083 0.971 -3.864 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.494 -0.200 -3.060 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.607 1.028 -3.659 1.00 0.62 C ATOM 0 H VAL A 26 2.556 2.571 -5.486 1.00 0.45 H new ATOM 0 HA VAL A 26 2.191 -0.238 -5.562 1.00 0.44 H new ATOM 0 HB VAL A 26 1.686 1.934 -3.542 1.00 0.50 H new ATOM 0 HG11 VAL A 26 1.722 -0.067 -2.003 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.413 -0.228 -3.197 1.00 0.60 H new ATOM 0 HG13 VAL A 26 1.929 -1.136 -3.410 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.826 1.217 -2.608 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.050 0.077 -3.956 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.026 1.830 -4.267 1.00 0.62 H new ATOM 417 N LYS A 27 -0.550 1.534 -5.606 1.00 0.40 N ATOM 418 CA LYS A 27 -1.905 1.450 -6.057 1.00 0.41 C ATOM 419 C LYS A 27 -2.187 1.078 -7.472 1.00 0.38 C ATOM 420 O LYS A 27 -3.206 0.481 -7.820 1.00 0.42 O ATOM 421 CB LYS A 27 -2.647 2.745 -5.682 1.00 0.51 C ATOM 422 CG LYS A 27 -2.703 3.186 -4.219 1.00 0.76 C ATOM 423 CD LYS A 27 -3.381 4.520 -3.901 1.00 0.82 C ATOM 424 CE LYS A 27 -3.367 4.833 -2.404 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.267 5.938 -2.006 1.00 1.11 N ATOM 0 H LYS A 27 -0.277 2.468 -5.300 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.277 0.572 -5.530 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.194 3.557 -6.250 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.674 2.646 -6.032 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -3.215 2.407 -3.654 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.681 3.232 -3.844 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.876 5.320 -4.442 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.411 4.496 -4.256 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.648 3.935 -1.854 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.349 5.084 -2.106 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.968 6.314 -1.084 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.224 6.694 -2.719 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.242 5.583 -1.936 1.00 1.11 H new ATOM 439 N ALA A 28 -1.252 1.455 -8.362 1.00 0.39 N ATOM 440 CA ALA A 28 -1.272 1.132 -9.754 1.00 0.39 C ATOM 441 C ALA A 28 -0.930 -0.294 -10.022 1.00 0.36 C ATOM 442 O ALA A 28 -1.445 -0.949 -10.926 1.00 0.42 O ATOM 443 CB ALA A 28 -0.446 2.168 -10.534 1.00 0.51 C ATOM 0 H ALA A 28 -0.441 2.014 -8.096 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.293 1.206 -10.129 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.462 1.921 -11.596 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.873 3.160 -10.386 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.583 2.158 -10.174 1.00 0.51 H new ATOM 449 N LYS A 29 -0.117 -0.910 -9.145 1.00 0.39 N ATOM 450 CA LYS A 29 0.272 -2.285 -9.074 1.00 0.43 C ATOM 451 C LYS A 29 -0.743 -3.171 -8.437 1.00 0.44 C ATOM 452 O LYS A 29 -1.061 -4.225 -8.985 1.00 0.54 O ATOM 453 CB LYS A 29 1.693 -2.552 -8.551 1.00 0.54 C ATOM 454 CG LYS A 29 2.158 -3.911 -9.076 1.00 0.65 C ATOM 455 CD LYS A 29 3.604 -4.264 -8.720 1.00 1.08 C ATOM 456 CE LYS A 29 4.631 -3.288 -9.299 1.00 1.24 C ATOM 457 NZ LYS A 29 4.555 -3.378 -10.774 1.00 1.44 N ATOM 0 H LYS A 29 0.319 -0.374 -8.395 1.00 0.39 H new ATOM 0 HA LYS A 29 0.314 -2.568 -10.126 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.372 -1.766 -8.882 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.703 -2.544 -7.461 1.00 0.54 H new ATOM 0 HG2 LYS A 29 1.500 -4.685 -8.680 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.050 -3.925 -10.161 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.708 -4.287 -7.635 1.00 1.08 H new ATOM 0 HD3 LYS A 29 3.824 -5.268 -9.082 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.422 -2.271 -8.967 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.634 -3.537 -8.952 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.395 -2.930 -11.193 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.517 -4.377 -11.059 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 3.700 -2.890 -11.108 1.00 1.44 H new ATOM 471 N ILE A 30 -1.458 -2.686 -7.405 1.00 0.41 N ATOM 472 CA ILE A 30 -2.623 -3.254 -6.803 1.00 0.44 C ATOM 473 C ILE A 30 -3.768 -3.341 -7.754 1.00 0.45 C ATOM 474 O ILE A 30 -4.341 -4.409 -7.968 1.00 0.56 O ATOM 475 CB ILE A 30 -2.949 -2.837 -5.400 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.703 -3.168 -4.562 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.199 -3.520 -4.818 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.687 -2.606 -3.141 1.00 1.32 C ATOM 0 H ILE A 30 -1.192 -1.812 -6.951 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.339 -4.286 -6.597 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.193 -1.775 -5.386 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.605 -4.252 -4.505 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.825 -2.796 -5.089 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.367 -3.165 -3.801 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.065 -3.279 -5.434 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.051 -4.600 -4.806 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.763 -2.901 -2.643 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.747 -1.518 -3.179 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.539 -2.997 -2.585 1.00 1.32 H new ATOM 490 N GLN A 31 -4.071 -2.303 -8.552 1.00 0.41 N ATOM 491 CA GLN A 31 -4.998 -2.313 -9.641 1.00 0.48 C ATOM 492 C GLN A 31 -4.717 -3.350 -10.675 1.00 0.52 C ATOM 493 O GLN A 31 -5.526 -4.228 -10.968 1.00 0.66 O ATOM 494 CB GLN A 31 -5.167 -0.877 -10.163 1.00 0.52 C ATOM 495 CG GLN A 31 -6.094 -0.779 -11.377 1.00 0.70 C ATOM 496 CD GLN A 31 -6.217 0.658 -11.866 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.260 1.294 -12.004 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.076 1.158 -12.414 1.00 1.43 N ATOM 0 H GLN A 31 -3.635 -1.389 -8.426 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.971 -2.642 -9.277 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.561 -0.251 -9.362 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.188 -0.477 -10.429 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.711 -1.407 -12.181 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.080 -1.162 -11.116 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.197 0.650 -12.314 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.100 2.041 -12.925 1.00 1.43 H new ATOM 507 N ASP A 32 -3.458 -3.335 -11.146 1.00 0.50 N ATOM 508 CA ASP A 32 -3.005 -4.333 -12.064 1.00 0.60 C ATOM 509 C ASP A 32 -3.043 -5.745 -11.588 1.00 0.65 C ATOM 510 O ASP A 32 -3.462 -6.618 -12.345 1.00 0.81 O ATOM 511 CB ASP A 32 -1.566 -3.976 -12.471 1.00 0.67 C ATOM 512 CG ASP A 32 -1.207 -4.639 -13.793 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.070 -4.596 -14.710 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.125 -5.267 -13.940 1.00 1.55 O ATOM 0 H ASP A 32 -2.758 -2.637 -10.894 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.712 -4.313 -12.894 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.465 -2.894 -12.560 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.872 -4.298 -11.695 1.00 0.67 H new ATOM 519 N LYS A 33 -2.632 -6.032 -10.339 1.00 0.62 N ATOM 520 CA LYS A 33 -2.531 -7.395 -9.920 1.00 0.73 C ATOM 521 C LYS A 33 -3.842 -7.882 -9.407 1.00 0.69 C ATOM 522 O LYS A 33 -4.354 -8.936 -9.782 1.00 0.83 O ATOM 523 CB LYS A 33 -1.502 -7.535 -8.786 1.00 0.85 C ATOM 524 CG LYS A 33 -1.161 -8.912 -8.215 1.00 1.31 C ATOM 525 CD LYS A 33 -0.672 -9.860 -9.312 1.00 1.71 C ATOM 526 CE LYS A 33 -0.339 -11.205 -8.664 1.00 2.26 C ATOM 527 NZ LYS A 33 0.114 -12.182 -9.679 1.00 2.62 N ATOM 0 H LYS A 33 -2.376 -5.340 -9.635 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.222 -7.982 -10.785 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.570 -7.094 -9.140 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.851 -6.920 -7.957 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.392 -8.811 -7.449 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.041 -9.336 -7.730 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.439 -9.985 -10.076 1.00 1.71 H new ATOM 0 HD3 LYS A 33 0.207 -9.448 -9.807 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.438 -11.069 -7.912 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -1.217 -11.592 -8.148 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 0.334 -13.087 -9.216 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 -0.639 -12.327 -10.382 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.966 -11.820 -10.154 1.00 2.62 H new ATOM 541 N GLU A 34 -4.524 -7.173 -8.489 1.00 0.63 N ATOM 542 CA GLU A 34 -5.697 -7.633 -7.814 1.00 0.67 C ATOM 543 C GLU A 34 -6.972 -7.201 -8.452 1.00 0.69 C ATOM 544 O GLU A 34 -7.940 -7.945 -8.609 1.00 0.95 O ATOM 545 CB GLU A 34 -5.689 -7.078 -6.379 1.00 0.73 C ATOM 546 CG GLU A 34 -4.564 -7.691 -5.545 1.00 0.83 C ATOM 547 CD GLU A 34 -4.823 -9.160 -5.244 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.930 -9.445 -4.716 1.00 1.48 O ATOM 549 OE2 GLU A 34 -3.923 -9.989 -5.543 1.00 1.37 O ATOM 0 H GLU A 34 -4.243 -6.235 -8.205 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.663 -8.722 -7.850 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.572 -5.995 -6.408 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.648 -7.283 -5.904 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -3.619 -7.590 -6.079 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.463 -7.140 -4.610 1.00 0.83 H new ATOM 556 N GLY A 35 -7.015 -5.929 -8.887 1.00 0.63 N ATOM 557 CA GLY A 35 -8.118 -5.402 -9.630 1.00 0.68 C ATOM 558 C GLY A 35 -8.918 -4.438 -8.825 1.00 0.76 C ATOM 559 O GLY A 35 -10.081 -4.124 -9.075 1.00 1.12 O ATOM 0 H GLY A 35 -6.269 -5.253 -8.720 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.748 -4.906 -10.528 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.759 -6.220 -9.959 1.00 0.68 H new ATOM 563 N ILE A 36 -8.295 -3.851 -7.787 1.00 0.70 N ATOM 564 CA ILE A 36 -8.971 -3.016 -6.843 1.00 0.76 C ATOM 565 C ILE A 36 -8.768 -1.629 -7.346 1.00 0.71 C ATOM 566 O ILE A 36 -7.632 -1.277 -7.660 1.00 0.73 O ATOM 567 CB ILE A 36 -8.403 -3.028 -5.454 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.200 -4.485 -5.007 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.411 -2.300 -4.552 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.512 -4.663 -3.655 1.00 1.16 C ATOM 0 H ILE A 36 -7.298 -3.959 -7.600 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.999 -3.370 -6.768 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.435 -2.529 -5.403 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.173 -4.975 -4.968 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.613 -5.002 -5.766 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.038 -2.284 -3.528 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.543 -1.277 -4.906 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.368 -2.821 -4.582 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.417 -5.726 -3.432 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.522 -4.209 -3.688 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.106 -4.181 -2.878 1.00 1.16 H new ATOM 582 N PRO A 37 -9.715 -0.747 -7.470 1.00 0.75 N ATOM 583 CA PRO A 37 -9.527 0.590 -7.955 1.00 0.79 C ATOM 584 C PRO A 37 -8.689 1.539 -7.170 1.00 0.75 C ATOM 585 O PRO A 37 -8.878 1.545 -5.955 1.00 0.75 O ATOM 586 CB PRO A 37 -10.907 1.244 -7.977 1.00 0.95 C ATOM 587 CG PRO A 37 -11.790 0.017 -8.252 1.00 1.02 C ATOM 588 CD PRO A 37 -11.134 -1.045 -7.355 1.00 0.85 C ATOM 0 HA PRO A 37 -9.003 0.442 -8.899 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -11.152 1.728 -7.032 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.995 2.002 -8.756 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.831 0.193 -7.983 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.776 -0.270 -9.303 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.479 -0.970 -6.324 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.362 -2.055 -7.694 1.00 0.85 H new ATOM 596 N PRO A 38 -7.911 2.451 -7.676 1.00 0.81 N ATOM 597 CA PRO A 38 -7.075 3.121 -6.725 1.00 0.85 C ATOM 598 C PRO A 38 -7.815 4.053 -5.826 1.00 0.89 C ATOM 599 O PRO A 38 -7.265 4.411 -4.786 1.00 0.99 O ATOM 600 CB PRO A 38 -6.022 3.838 -7.568 1.00 1.01 C ATOM 601 CG PRO A 38 -5.877 2.887 -8.767 1.00 1.25 C ATOM 602 CD PRO A 38 -7.212 2.138 -8.913 1.00 0.98 C ATOM 0 HA PRO A 38 -6.631 2.409 -6.029 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -6.349 4.832 -7.872 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -5.083 3.963 -7.029 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.646 3.444 -9.675 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.058 2.186 -8.606 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.769 2.477 -9.786 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -7.060 1.065 -9.028 1.00 0.98 H new ATOM 610 N ASP A 39 -9.064 4.429 -6.155 1.00 0.96 N ATOM 611 CA ASP A 39 -9.909 5.237 -5.331 1.00 1.11 C ATOM 612 C ASP A 39 -10.367 4.682 -4.027 1.00 1.00 C ATOM 613 O ASP A 39 -10.628 5.341 -3.021 1.00 1.14 O ATOM 614 CB ASP A 39 -11.071 5.828 -6.149 1.00 1.39 C ATOM 615 CG ASP A 39 -12.001 4.914 -6.933 1.00 1.73 C ATOM 616 OD1 ASP A 39 -11.641 4.285 -7.964 1.00 2.23 O ATOM 617 OD2 ASP A 39 -13.140 4.689 -6.442 1.00 2.25 O ATOM 0 H ASP A 39 -9.504 4.158 -7.034 1.00 0.96 H new ATOM 0 HA ASP A 39 -9.235 6.027 -5.000 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.690 6.404 -5.461 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.640 6.535 -6.858 1.00 1.39 H new ATOM 622 N GLN A 40 -10.429 3.345 -3.892 1.00 0.87 N ATOM 623 CA GLN A 40 -10.997 2.662 -2.771 1.00 0.84 C ATOM 624 C GLN A 40 -9.848 2.332 -1.883 1.00 0.67 C ATOM 625 O GLN A 40 -9.995 2.156 -0.675 1.00 0.80 O ATOM 626 CB GLN A 40 -11.601 1.349 -3.296 1.00 0.95 C ATOM 627 CG GLN A 40 -13.051 1.443 -3.777 1.00 1.32 C ATOM 628 CD GLN A 40 -13.381 0.012 -4.176 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.943 -0.879 -3.452 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.196 -0.129 -5.256 1.00 2.02 N ATOM 0 H GLN A 40 -10.064 2.709 -4.601 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.757 3.247 -2.253 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.985 0.989 -4.120 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.545 0.601 -2.505 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.713 1.804 -2.990 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.152 2.129 -4.618 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.494 0.693 -5.781 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.509 -1.057 -5.541 1.00 2.02 H new ATOM 639 N GLN A 41 -8.597 2.198 -2.359 1.00 0.56 N ATOM 640 CA GLN A 41 -7.388 1.840 -1.684 1.00 0.51 C ATOM 641 C GLN A 41 -6.805 2.923 -0.843 1.00 0.49 C ATOM 642 O GLN A 41 -6.127 3.855 -1.272 1.00 0.65 O ATOM 643 CB GLN A 41 -6.296 1.534 -2.723 1.00 0.67 C ATOM 644 CG GLN A 41 -6.593 0.296 -3.571 1.00 0.69 C ATOM 645 CD GLN A 41 -5.436 -0.068 -4.492 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.272 -0.156 -4.106 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.690 -0.215 -5.821 1.00 0.61 N ATOM 0 H GLN A 41 -8.415 2.364 -3.349 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.665 0.996 -1.052 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -6.179 2.396 -3.380 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.345 1.393 -2.209 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.811 -0.547 -2.915 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.487 0.474 -4.168 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.647 -0.147 -6.168 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.924 -0.394 -6.470 1.00 0.61 H new ATOM 656 N ARG A 42 -6.993 2.798 0.484 1.00 0.47 N ATOM 657 CA ARG A 42 -6.281 3.546 1.473 1.00 0.55 C ATOM 658 C ARG A 42 -5.112 2.750 1.942 1.00 0.46 C ATOM 659 O ARG A 42 -5.177 1.551 2.211 1.00 0.52 O ATOM 660 CB ARG A 42 -7.212 4.060 2.584 1.00 0.73 C ATOM 661 CG ARG A 42 -6.542 5.032 3.558 1.00 1.04 C ATOM 662 CD ARG A 42 -7.437 5.252 4.779 1.00 1.28 C ATOM 663 NE ARG A 42 -8.636 5.925 4.205 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.847 6.022 4.828 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.065 5.292 5.962 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.888 6.745 4.324 1.00 2.78 N ATOM 0 H ARG A 42 -7.670 2.148 0.884 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.878 4.460 1.036 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -8.069 4.554 2.126 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.597 3.208 3.144 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.576 4.637 3.872 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.351 5.983 3.061 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.697 4.310 5.263 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.948 5.872 5.530 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.546 6.344 3.279 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.330 4.688 6.329 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.963 5.351 6.442 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.781 7.246 3.442 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.773 6.785 4.829 1.00 2.78 H new ATOM 680 N LEU A 43 -3.917 3.366 1.948 1.00 0.46 N ATOM 681 CA LEU A 43 -2.726 2.695 2.368 1.00 0.42 C ATOM 682 C LEU A 43 -2.217 3.354 3.603 1.00 0.43 C ATOM 683 O LEU A 43 -2.014 4.567 3.623 1.00 0.55 O ATOM 684 CB LEU A 43 -1.614 2.767 1.307 1.00 0.55 C ATOM 685 CG LEU A 43 -1.953 1.748 0.206 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.924 1.935 -0.922 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.979 0.290 0.695 1.00 1.12 C ATOM 0 H LEU A 43 -3.775 4.334 1.660 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.979 1.648 2.536 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.547 3.772 0.891 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.645 2.541 1.752 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.968 1.939 -0.143 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.132 1.227 -1.725 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.989 2.952 -1.309 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.079 1.758 -0.533 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.225 -0.369 -0.138 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.000 0.022 1.093 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.730 0.182 1.477 1.00 1.12 H new ATOM 699 N ILE A 44 -1.988 2.529 4.640 1.00 0.42 N ATOM 700 CA ILE A 44 -1.393 2.845 5.902 1.00 0.46 C ATOM 701 C ILE A 44 -0.140 2.041 5.938 1.00 0.42 C ATOM 702 O ILE A 44 0.016 1.051 5.227 1.00 0.53 O ATOM 703 CB ILE A 44 -2.312 2.636 7.068 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.787 3.057 6.954 1.00 1.05 C ATOM 705 CG2 ILE A 44 -1.782 3.277 8.363 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.013 4.560 6.794 1.00 1.27 C ATOM 0 H ILE A 44 -2.246 1.544 4.587 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.172 3.908 5.997 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.310 1.546 7.082 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.232 2.544 6.101 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.317 2.717 7.843 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.487 3.095 9.174 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -0.816 2.840 8.616 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.667 4.351 8.217 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.082 4.762 6.722 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.603 5.084 7.657 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.516 4.908 5.889 1.00 1.27 H new ATOM 718 N PHE A 45 0.820 2.534 6.742 1.00 0.42 N ATOM 719 CA PHE A 45 2.043 1.839 6.999 1.00 0.46 C ATOM 720 C PHE A 45 1.867 1.304 8.378 1.00 0.68 C ATOM 721 O PHE A 45 1.479 0.161 8.616 1.00 1.50 O ATOM 722 CB PHE A 45 3.307 2.698 6.825 1.00 0.56 C ATOM 723 CG PHE A 45 4.608 2.003 7.035 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.694 0.649 7.265 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.685 2.844 7.194 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.936 0.184 7.630 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.879 2.278 7.571 1.00 1.33 C ATOM 728 CZ PHE A 45 7.063 0.942 7.838 1.00 1.02 C ATOM 0 H PHE A 45 0.745 3.431 7.222 1.00 0.42 H new ATOM 0 HA PHE A 45 2.218 1.049 6.269 1.00 0.46 H new ATOM 0 HB2 PHE A 45 3.301 3.117 5.819 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.250 3.536 7.520 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.841 -0.006 7.165 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.596 3.908 7.029 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.035 -0.883 7.767 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.735 2.930 7.664 1.00 1.33 H new ATOM 0 HZ PHE A 45 8.001 0.529 8.178 1.00 1.02 H new ATOM 738 N ALA A 46 2.157 2.189 9.348 1.00 0.81 N ATOM 739 CA ALA A 46 2.027 1.849 10.732 1.00 0.96 C ATOM 740 C ALA A 46 0.743 2.365 11.285 1.00 0.97 C ATOM 741 O ALA A 46 -0.010 1.592 11.876 1.00 1.21 O ATOM 742 CB ALA A 46 3.263 2.467 11.406 1.00 1.20 C ATOM 0 H ALA A 46 2.482 3.140 9.175 1.00 0.81 H new ATOM 0 HA ALA A 46 1.991 0.773 10.904 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.241 2.252 12.474 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.167 2.042 10.969 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.259 3.546 11.253 1.00 1.20 H new ATOM 748 N GLY A 47 0.429 3.621 10.923 1.00 0.99 N ATOM 749 CA GLY A 47 -0.722 4.373 11.316 1.00 1.10 C ATOM 750 C GLY A 47 -0.857 5.688 10.629 1.00 1.03 C ATOM 751 O GLY A 47 -1.976 6.198 10.593 1.00 1.30 O ATOM 0 H GLY A 47 1.035 4.156 10.301 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.615 3.779 11.118 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.682 4.541 12.392 1.00 1.10 H new ATOM 755 N LYS A 48 0.227 6.190 10.011 1.00 0.98 N ATOM 756 CA LYS A 48 0.261 7.423 9.289 1.00 1.05 C ATOM 757 C LYS A 48 -0.287 7.040 7.958 1.00 0.84 C ATOM 758 O LYS A 48 0.199 6.118 7.305 1.00 0.81 O ATOM 759 CB LYS A 48 1.600 8.161 9.124 1.00 1.42 C ATOM 760 CG LYS A 48 2.431 8.212 10.407 1.00 1.61 C ATOM 761 CD LYS A 48 3.715 9.039 10.327 1.00 1.87 C ATOM 762 CE LYS A 48 4.717 9.007 11.483 1.00 2.22 C ATOM 763 NZ LYS A 48 5.712 10.077 11.245 1.00 2.55 N ATOM 0 H LYS A 48 1.127 5.710 10.016 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.294 8.165 9.863 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.182 7.671 8.343 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.406 9.179 8.786 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.809 8.615 11.206 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.693 7.193 10.690 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.247 8.727 9.428 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.423 10.079 10.180 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.208 9.162 12.435 1.00 2.22 H new ATOM 0 HE3 LYS A 48 5.207 8.035 11.538 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.409 10.081 12.017 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.197 9.905 10.341 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.230 10.998 11.210 1.00 2.55 H new ATOM 777 N GLN A 49 -1.348 7.694 7.449 1.00 0.84 N ATOM 778 CA GLN A 49 -1.859 7.483 6.131 1.00 0.80 C ATOM 779 C GLN A 49 -0.878 7.871 5.079 1.00 0.72 C ATOM 780 O GLN A 49 -0.289 8.950 5.109 1.00 0.83 O ATOM 781 CB GLN A 49 -3.244 8.090 5.852 1.00 1.03 C ATOM 782 CG GLN A 49 -3.248 9.605 5.641 1.00 1.67 C ATOM 783 CD GLN A 49 -4.601 10.242 5.929 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.042 11.008 5.074 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.197 10.077 7.141 1.00 2.48 N ATOM 0 H GLN A 49 -1.868 8.395 7.976 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.014 6.405 6.085 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.663 7.613 4.966 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.905 7.851 6.685 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -2.495 10.058 6.285 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -2.961 9.824 4.612 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.798 9.431 7.822 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.043 10.599 7.369 1.00 2.48 H new ATOM 794 N LEU A 50 -0.602 7.026 4.069 1.00 0.69 N ATOM 795 CA LEU A 50 0.396 7.270 3.074 1.00 0.66 C ATOM 796 C LEU A 50 -0.245 8.054 1.982 1.00 0.72 C ATOM 797 O LEU A 50 -1.349 7.761 1.524 1.00 0.90 O ATOM 798 CB LEU A 50 1.044 5.972 2.563 1.00 0.65 C ATOM 799 CG LEU A 50 1.503 5.051 3.706 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.212 3.814 3.129 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.468 5.736 4.688 1.00 0.74 C ATOM 0 H LEU A 50 -1.092 6.141 3.941 1.00 0.69 H new ATOM 0 HA LEU A 50 1.220 7.839 3.505 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.332 5.438 1.934 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.900 6.220 1.935 1.00 0.65 H new ATOM 0 HG LEU A 50 0.601 4.777 4.254 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.534 3.166 3.944 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.524 3.269 2.483 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.081 4.129 2.551 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.753 5.031 5.469 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.359 6.064 4.153 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.977 6.599 5.139 1.00 0.74 H new ATOM 813 N GLU A 51 0.428 9.137 1.552 1.00 0.70 N ATOM 814 CA GLU A 51 -0.043 9.956 0.479 1.00 0.76 C ATOM 815 C GLU A 51 0.527 9.573 -0.843 1.00 0.77 C ATOM 816 O GLU A 51 1.692 9.179 -0.871 1.00 1.23 O ATOM 817 CB GLU A 51 0.433 11.403 0.690 1.00 0.88 C ATOM 818 CG GLU A 51 0.091 11.878 2.104 1.00 1.35 C ATOM 819 CD GLU A 51 0.303 13.384 2.166 1.00 1.46 C ATOM 820 OE1 GLU A 51 -0.652 14.056 1.694 1.00 1.89 O ATOM 821 OE2 GLU A 51 1.353 13.885 2.651 1.00 1.94 O ATOM 0 H GLU A 51 1.312 9.448 1.955 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.127 9.838 0.479 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.509 11.465 0.529 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.037 12.058 -0.044 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.942 11.629 2.349 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.722 11.375 2.837 1.00 1.35 H new ATOM 828 N ASP A 52 -0.272 9.551 -1.924 1.00 0.66 N ATOM 829 CA ASP A 52 -0.068 8.998 -3.228 1.00 0.65 C ATOM 830 C ASP A 52 1.220 9.416 -3.852 1.00 0.60 C ATOM 831 O ASP A 52 1.982 8.555 -4.286 1.00 0.62 O ATOM 832 CB ASP A 52 -1.272 9.262 -4.146 1.00 0.81 C ATOM 833 CG ASP A 52 -2.568 8.911 -3.429 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.983 9.684 -2.524 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.325 7.982 -3.820 1.00 1.44 O ATOM 0 H ASP A 52 -1.193 9.985 -1.870 1.00 0.66 H new ATOM 0 HA ASP A 52 0.012 7.919 -3.093 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.287 10.310 -4.446 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.180 8.671 -5.057 1.00 0.81 H new ATOM 840 N GLY A 53 1.453 10.735 -3.975 1.00 0.68 N ATOM 841 CA GLY A 53 2.728 11.201 -4.425 1.00 0.73 C ATOM 842 C GLY A 53 3.799 11.402 -3.408 1.00 0.72 C ATOM 843 O GLY A 53 4.353 12.486 -3.227 1.00 0.97 O ATOM 0 H GLY A 53 0.773 11.467 -3.767 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.100 10.493 -5.166 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.574 12.149 -4.940 1.00 0.73 H new ATOM 847 N ARG A 54 4.053 10.351 -2.608 1.00 0.64 N ATOM 848 CA ARG A 54 5.215 10.226 -1.785 1.00 0.63 C ATOM 849 C ARG A 54 5.818 8.907 -2.126 1.00 0.59 C ATOM 850 O ARG A 54 5.162 8.012 -2.655 1.00 0.62 O ATOM 851 CB ARG A 54 4.895 10.440 -0.296 1.00 0.69 C ATOM 852 CG ARG A 54 4.318 11.799 0.107 1.00 0.82 C ATOM 853 CD ARG A 54 5.214 13.017 -0.126 1.00 1.18 C ATOM 854 NE ARG A 54 4.510 14.324 0.009 1.00 1.50 N ATOM 855 CZ ARG A 54 4.132 15.209 -0.959 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.216 15.021 -2.308 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.523 16.348 -0.517 1.00 2.49 N ATOM 0 H ARG A 54 3.421 9.554 -2.532 1.00 0.64 H new ATOM 0 HA ARG A 54 5.948 11.009 -1.979 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.189 9.669 0.012 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.811 10.280 0.273 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.387 11.950 -0.440 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.063 11.761 1.166 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.041 12.987 0.583 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.647 12.951 -1.124 1.00 1.18 H new ATOM 0 HE ARG A 54 4.277 14.597 0.964 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.592 14.148 -2.679 1.00 2.48 H new ATOM 0 HH12 ARG A 54 3.903 15.753 -2.945 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.377 16.493 0.482 1.00 2.49 H new ATOM 0 HH22 ARG A 54 3.214 17.054 -1.186 1.00 2.49 H new ATOM 871 N THR A 55 7.114 8.676 -1.847 1.00 0.63 N ATOM 872 CA THR A 55 7.786 7.430 -2.045 1.00 0.61 C ATOM 873 C THR A 55 7.715 6.528 -0.861 1.00 0.59 C ATOM 874 O THR A 55 7.244 6.928 0.202 1.00 0.64 O ATOM 875 CB THR A 55 9.176 7.459 -2.609 1.00 0.68 C ATOM 876 OG1 THR A 55 10.132 8.015 -1.718 1.00 0.75 O ATOM 877 CG2 THR A 55 9.262 8.199 -3.955 1.00 0.76 C ATOM 0 H THR A 55 7.724 9.397 -1.463 1.00 0.63 H new ATOM 0 HA THR A 55 7.190 7.014 -2.857 1.00 0.61 H new ATOM 0 HB THR A 55 9.419 6.408 -2.767 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.022 8.988 -1.686 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.292 8.186 -4.312 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.619 7.705 -4.684 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.936 9.231 -3.824 1.00 0.76 H new ATOM 885 N LEU A 56 8.142 5.258 -0.979 1.00 0.58 N ATOM 886 CA LEU A 56 8.258 4.326 0.100 1.00 0.59 C ATOM 887 C LEU A 56 9.443 4.750 0.897 1.00 0.64 C ATOM 888 O LEU A 56 9.475 4.549 2.112 1.00 0.70 O ATOM 889 CB LEU A 56 8.490 2.882 -0.377 1.00 0.60 C ATOM 890 CG LEU A 56 7.320 2.230 -1.134 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.766 1.393 -2.345 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.566 1.223 -0.250 1.00 1.03 C ATOM 0 H LEU A 56 8.421 4.860 -1.876 1.00 0.58 H new ATOM 0 HA LEU A 56 7.328 4.329 0.669 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.368 2.870 -1.023 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.724 2.266 0.491 1.00 0.60 H new ATOM 0 HG LEU A 56 6.707 3.078 -1.440 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.891 0.963 -2.832 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.298 2.030 -3.052 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.426 0.592 -2.011 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.747 0.783 -0.818 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.250 0.437 0.070 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.167 1.735 0.625 1.00 1.03 H new ATOM 904 N SER A 57 10.458 5.320 0.225 1.00 0.68 N ATOM 905 CA SER A 57 11.638 5.813 0.866 1.00 0.75 C ATOM 906 C SER A 57 11.297 6.949 1.768 1.00 0.76 C ATOM 907 O SER A 57 11.792 6.938 2.894 1.00 0.84 O ATOM 908 CB SER A 57 12.589 6.279 -0.250 1.00 0.84 C ATOM 909 OG SER A 57 13.917 6.487 0.207 1.00 1.19 O ATOM 0 H SER A 57 10.459 5.442 -0.788 1.00 0.68 H new ATOM 0 HA SER A 57 12.105 5.040 1.476 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.597 5.536 -1.048 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.209 7.205 -0.681 1.00 0.84 H new ATOM 0 HG SER A 57 14.478 6.780 -0.541 1.00 1.19 H new ATOM 915 N ASP A 58 10.450 7.929 1.404 1.00 0.75 N ATOM 916 CA ASP A 58 9.959 8.992 2.226 1.00 0.78 C ATOM 917 C ASP A 58 9.493 8.547 3.570 1.00 0.77 C ATOM 918 O ASP A 58 9.765 9.114 4.627 1.00 0.86 O ATOM 919 CB ASP A 58 8.882 9.678 1.369 1.00 0.83 C ATOM 920 CG ASP A 58 9.539 10.531 0.292 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.311 11.485 0.576 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.209 10.268 -0.895 1.00 1.90 O ATOM 0 H ASP A 58 10.079 7.980 0.455 1.00 0.75 H new ATOM 0 HA ASP A 58 10.748 9.694 2.497 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.239 8.928 0.909 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.246 10.300 1.999 1.00 0.83 H new ATOM 927 N TYR A 59 8.713 7.451 3.568 1.00 0.72 N ATOM 928 CA TYR A 59 8.180 6.830 4.740 1.00 0.73 C ATOM 929 C TYR A 59 9.114 5.905 5.441 1.00 0.76 C ATOM 930 O TYR A 59 8.759 5.446 6.525 1.00 0.89 O ATOM 931 CB TYR A 59 6.851 6.124 4.423 1.00 0.73 C ATOM 932 CG TYR A 59 5.824 7.092 3.945 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.476 8.160 4.738 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.382 7.096 2.643 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.610 9.139 4.312 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.413 7.987 2.243 1.00 0.70 C ATOM 937 CZ TYR A 59 4.044 9.024 3.065 1.00 0.74 C ATOM 938 OH TYR A 59 3.043 9.910 2.613 1.00 0.86 O ATOM 0 H TYR A 59 8.441 6.976 2.707 1.00 0.72 H new ATOM 0 HA TYR A 59 8.009 7.646 5.442 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.015 5.360 3.663 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.486 5.614 5.315 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.898 8.232 5.730 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.797 6.397 1.932 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.379 9.983 4.945 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.941 7.871 1.279 1.00 0.70 H new ATOM 0 HH TYR A 59 3.169 10.787 3.032 1.00 0.86 H new ATOM 948 N ASN A 60 10.384 5.846 5.003 1.00 0.74 N ATOM 949 CA ASN A 60 11.520 5.130 5.497 1.00 0.79 C ATOM 950 C ASN A 60 11.421 3.644 5.508 1.00 0.75 C ATOM 951 O ASN A 60 11.941 3.021 6.432 1.00 0.86 O ATOM 952 CB ASN A 60 11.993 5.682 6.852 1.00 0.95 C ATOM 953 CG ASN A 60 12.379 7.152 6.764 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.713 7.994 7.364 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.519 7.473 6.096 1.00 1.83 N ATOM 0 H ASN A 60 10.647 6.384 4.177 1.00 0.74 H new ATOM 0 HA ASN A 60 12.285 5.322 4.745 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.201 5.558 7.591 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.848 5.103 7.201 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.847 8.439 6.082 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.046 6.748 5.609 1.00 1.83 H new ATOM 962 N ILE A 61 10.790 3.067 4.469 1.00 0.67 N ATOM 963 CA ILE A 61 10.531 1.673 4.285 1.00 0.65 C ATOM 964 C ILE A 61 11.747 1.119 3.625 1.00 0.66 C ATOM 965 O ILE A 61 12.286 1.647 2.654 1.00 0.75 O ATOM 966 CB ILE A 61 9.307 1.462 3.445 1.00 0.63 C ATOM 967 CG1 ILE A 61 8.088 1.969 4.233 1.00 0.70 C ATOM 968 CG2 ILE A 61 9.150 -0.005 3.009 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.821 2.100 3.389 1.00 0.82 C ATOM 0 H ILE A 61 10.432 3.625 3.694 1.00 0.67 H new ATOM 0 HA ILE A 61 10.335 1.172 5.233 1.00 0.65 H new ATOM 0 HB ILE A 61 9.399 2.029 2.519 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.893 1.288 5.061 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.326 2.940 4.668 1.00 0.70 H new ATOM 0 HG21 ILE A 61 8.250 -0.110 2.403 1.00 0.72 H new ATOM 0 HG22 ILE A 61 10.019 -0.306 2.424 1.00 0.72 H new ATOM 0 HG23 ILE A 61 9.069 -0.640 3.891 1.00 0.72 H new ATOM 0 HD11 ILE A 61 6.004 2.463 4.013 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.997 2.804 2.576 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.557 1.127 2.975 1.00 0.82 H new ATOM 981 N GLN A 62 12.303 0.040 4.205 1.00 0.67 N ATOM 982 CA GLN A 62 13.553 -0.540 3.819 1.00 0.70 C ATOM 983 C GLN A 62 13.564 -2.027 3.902 1.00 0.62 C ATOM 984 O GLN A 62 14.007 -2.712 2.981 1.00 0.64 O ATOM 985 CB GLN A 62 14.588 -0.068 4.854 1.00 0.85 C ATOM 986 CG GLN A 62 16.072 -0.335 4.601 1.00 1.27 C ATOM 987 CD GLN A 62 16.843 0.251 5.776 1.00 1.57 C ATOM 988 OE1 GLN A 62 16.806 -0.279 6.886 1.00 2.08 O ATOM 989 NE2 GLN A 62 17.655 1.314 5.529 1.00 2.16 N ATOM 0 H GLN A 62 11.859 -0.452 4.981 1.00 0.67 H new ATOM 0 HA GLN A 62 13.752 -0.245 2.789 1.00 0.70 H new ATOM 0 HB2 GLN A 62 14.464 1.008 4.974 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.330 -0.527 5.808 1.00 0.85 H new ATOM 0 HG2 GLN A 62 16.261 -1.405 4.513 1.00 1.27 H new ATOM 0 HG3 GLN A 62 16.391 0.123 3.665 1.00 1.27 H new ATOM 0 HE21 GLN A 62 17.671 1.739 4.602 1.00 2.16 H new ATOM 0 HE22 GLN A 62 18.248 1.686 6.271 1.00 2.16 H new ATOM 998 N LYS A 63 13.076 -2.571 5.032 1.00 0.64 N ATOM 999 CA LYS A 63 12.996 -3.972 5.308 1.00 0.62 C ATOM 1000 C LYS A 63 11.738 -4.621 4.845 1.00 0.59 C ATOM 1001 O LYS A 63 11.093 -4.140 3.915 1.00 0.66 O ATOM 1002 CB LYS A 63 13.208 -4.338 6.787 1.00 0.74 C ATOM 1003 CG LYS A 63 14.503 -3.771 7.369 1.00 0.89 C ATOM 1004 CD LYS A 63 14.891 -4.288 8.756 1.00 1.11 C ATOM 1005 CE LYS A 63 14.035 -3.722 9.890 1.00 1.47 C ATOM 1006 NZ LYS A 63 14.515 -4.299 11.165 1.00 2.12 N ATOM 0 H LYS A 63 12.717 -1.999 5.796 1.00 0.64 H new ATOM 0 HA LYS A 63 13.828 -4.363 4.723 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.364 -3.970 7.370 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.217 -5.423 6.888 1.00 0.74 H new ATOM 0 HG2 LYS A 63 15.317 -3.992 6.679 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.413 -2.686 7.418 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.813 -5.375 8.763 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.936 -4.042 8.945 1.00 1.11 H new ATOM 0 HE2 LYS A 63 14.107 -2.635 9.914 1.00 1.47 H new ATOM 0 HE3 LYS A 63 12.985 -3.969 9.733 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 13.945 -3.926 11.951 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 14.425 -5.335 11.133 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 15.513 -4.042 11.309 1.00 2.12 H new ATOM 1020 N GLU A 64 11.357 -5.818 5.325 1.00 0.57 N ATOM 1021 CA GLU A 64 10.144 -6.432 4.883 1.00 0.58 C ATOM 1022 C GLU A 64 8.964 -5.939 5.650 1.00 0.56 C ATOM 1023 O GLU A 64 8.441 -6.561 6.573 1.00 0.70 O ATOM 1024 CB GLU A 64 10.271 -7.943 5.138 1.00 0.72 C ATOM 1025 CG GLU A 64 11.582 -8.600 4.705 1.00 0.96 C ATOM 1026 CD GLU A 64 11.557 -10.108 4.913 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.617 -10.473 6.118 1.00 1.69 O ATOM 1028 OE2 GLU A 64 11.522 -10.909 3.942 1.00 1.71 O ATOM 0 H GLU A 64 11.883 -6.357 6.013 1.00 0.57 H new ATOM 0 HA GLU A 64 9.995 -6.195 3.830 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.136 -8.122 6.205 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.451 -8.446 4.624 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.768 -8.382 3.653 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.408 -8.169 5.271 1.00 0.96 H new ATOM 1035 N SER A 65 8.503 -4.710 5.361 1.00 0.51 N ATOM 1036 CA SER A 65 7.443 -4.023 6.033 1.00 0.51 C ATOM 1037 C SER A 65 6.026 -4.307 5.673 1.00 0.43 C ATOM 1038 O SER A 65 5.716 -4.632 4.528 1.00 0.50 O ATOM 1039 CB SER A 65 7.505 -2.518 5.722 1.00 0.65 C ATOM 1040 OG SER A 65 8.469 -1.821 6.498 1.00 1.04 O ATOM 0 H SER A 65 8.900 -4.156 4.602 1.00 0.51 H new ATOM 0 HA SER A 65 7.633 -4.366 7.050 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.733 -2.382 4.665 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.523 -2.078 5.895 1.00 0.65 H new ATOM 0 HG SER A 65 8.048 -1.045 6.924 1.00 1.04 H new ATOM 1046 N THR A 66 5.175 -4.272 6.714 1.00 0.45 N ATOM 1047 CA THR A 66 3.773 -4.510 6.572 1.00 0.45 C ATOM 1048 C THR A 66 3.026 -3.242 6.343 1.00 0.43 C ATOM 1049 O THR A 66 2.909 -2.424 7.254 1.00 0.58 O ATOM 1050 CB THR A 66 3.095 -5.228 7.701 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.842 -6.372 8.091 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.762 -5.816 7.208 1.00 0.78 C ATOM 0 H THR A 66 5.466 -4.075 7.671 1.00 0.45 H new ATOM 0 HA THR A 66 3.739 -5.176 5.710 1.00 0.45 H new ATOM 0 HB THR A 66 2.982 -4.508 8.512 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.384 -6.825 8.829 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.269 -6.338 8.028 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.119 -5.011 6.851 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.952 -6.516 6.395 1.00 0.78 H new ATOM 1060 N LEU A 67 2.569 -3.031 5.096 1.00 0.38 N ATOM 1061 CA LEU A 67 1.603 -2.023 4.787 1.00 0.38 C ATOM 1062 C LEU A 67 0.271 -2.641 5.039 1.00 0.37 C ATOM 1063 O LEU A 67 -0.020 -3.835 5.080 1.00 0.50 O ATOM 1064 CB LEU A 67 1.642 -1.461 3.355 1.00 0.46 C ATOM 1065 CG LEU A 67 2.758 -0.439 3.080 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.181 -0.946 3.370 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.588 0.036 1.627 1.00 1.31 C ATOM 0 H LEU A 67 2.876 -3.571 4.287 1.00 0.38 H new ATOM 0 HA LEU A 67 1.824 -1.158 5.412 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.754 -2.292 2.659 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.682 -0.992 3.140 1.00 0.46 H new ATOM 0 HG LEU A 67 2.650 0.391 3.779 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.900 -0.158 3.147 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.261 -1.224 4.421 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.391 -1.816 2.748 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.363 0.765 1.390 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.673 -0.817 0.953 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.607 0.497 1.507 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.665 -1.715 5.315 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.029 -1.952 5.673 1.00 0.37 C ATOM 1081 C HIS A 68 -2.863 -1.389 4.573 1.00 0.35 C ATOM 1082 O HIS A 68 -2.650 -0.237 4.202 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.250 -1.322 7.060 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.591 -2.142 8.128 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.255 -2.161 8.469 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.090 -3.217 8.798 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.000 -3.263 9.224 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.122 -3.902 9.503 1.00 1.51 N ATOM 0 H HIS A 68 -0.448 -0.719 5.285 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.305 -3.002 5.769 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -1.848 -0.309 7.073 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.318 -1.243 7.263 1.00 0.49 H new ATOM 0 HD1 HIS A 68 0.434 -1.459 8.198 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -3.131 -3.503 8.780 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.982 -3.572 9.550 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.671 -2.212 3.881 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.538 -1.764 2.836 1.00 0.38 C ATOM 1098 C LEU A 69 -5.904 -1.782 3.430 1.00 0.41 C ATOM 1099 O LEU A 69 -6.509 -2.834 3.631 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.411 -2.671 1.600 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.391 -2.563 0.418 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.730 -1.121 0.007 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -4.885 -3.424 -0.751 1.00 1.14 C ATOM 0 H LEU A 69 -3.723 -3.216 4.053 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.289 -0.764 2.480 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.410 -2.518 1.196 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.457 -3.700 1.956 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.350 -2.959 0.752 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.426 -1.136 -0.832 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -6.187 -0.601 0.849 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.818 -0.603 -0.287 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.580 -3.347 -1.587 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -3.901 -3.072 -1.063 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -4.814 -4.464 -0.433 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.328 -0.572 3.835 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.664 -0.301 4.269 1.00 0.56 C ATOM 1117 C VAL A 70 -8.542 0.038 3.115 1.00 0.55 C ATOM 1118 O VAL A 70 -8.206 0.835 2.240 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.617 0.735 5.354 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.031 1.086 5.846 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -6.591 0.403 6.450 1.00 0.97 C ATOM 0 H VAL A 70 -5.720 0.247 3.861 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.122 -1.190 4.703 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.229 1.662 4.930 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.966 1.839 6.632 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.618 1.478 5.016 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.512 0.191 6.240 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.601 1.187 7.207 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.847 -0.551 6.911 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.596 0.337 6.009 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.669 -0.677 2.953 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.574 -0.449 1.870 1.00 0.84 C ATOM 1133 C LEU A 71 -11.679 0.503 2.174 1.00 0.85 C ATOM 1134 O LEU A 71 -12.391 0.319 3.160 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.049 -1.790 1.286 1.00 1.26 C ATOM 1136 CG LEU A 71 -9.856 -2.608 0.763 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.370 -3.980 0.295 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.177 -1.867 -0.401 1.00 2.78 C ATOM 0 H LEU A 71 -9.957 -1.425 3.584 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.017 0.075 1.093 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.579 -2.358 2.051 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.756 -1.610 0.476 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.121 -2.742 1.556 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.535 -4.573 -0.079 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.837 -4.499 1.132 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.103 -3.842 -0.500 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.334 -2.455 -0.764 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.894 -1.724 -1.209 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.821 -0.896 -0.056 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.781 1.627 1.442 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.815 2.598 1.623 1.00 1.10 C ATOM 1152 C ARG A 72 -14.118 2.155 1.050 1.00 1.35 C ATOM 1153 O ARG A 72 -14.434 2.377 -0.117 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.438 3.914 0.922 1.00 1.34 C ATOM 1155 CG ARG A 72 -13.494 5.015 1.042 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.886 6.385 0.734 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.969 6.432 -0.753 1.00 2.54 N ATOM 1158 CZ ARG A 72 -13.268 7.590 -1.411 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -13.206 8.818 -0.820 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -13.638 7.506 -2.723 1.00 3.75 N ATOM 0 H ARG A 72 -11.123 1.868 0.701 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.920 2.732 2.700 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.500 4.279 1.340 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.259 3.712 -0.134 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -14.316 4.814 0.355 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.913 5.016 2.048 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -13.447 7.195 1.200 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.858 6.465 1.088 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.799 5.582 -1.290 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -12.926 8.900 0.157 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -13.440 9.654 -1.356 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -13.684 6.597 -3.183 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -13.868 8.353 -3.243 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.050 1.562 1.817 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.341 1.193 1.325 1.00 1.93 C ATOM 1176 C LEU A 73 -17.303 2.198 1.860 1.00 2.13 C ATOM 1177 O LEU A 73 -18.186 2.614 1.113 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.651 -0.277 1.655 1.00 2.23 C ATOM 1179 CG LEU A 73 -15.441 -1.208 1.476 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -15.831 -2.587 2.036 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -14.946 -1.447 0.040 1.00 3.14 C ATOM 0 H LEU A 73 -14.904 1.334 2.800 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.407 1.221 0.237 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.004 -0.345 2.684 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.464 -0.622 1.016 1.00 2.23 H new ATOM 0 HG LEU A 73 -14.625 -0.701 1.991 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -14.993 -3.275 1.925 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.085 -2.492 3.092 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -16.691 -2.972 1.489 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -14.090 -2.121 0.058 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -15.746 -1.892 -0.551 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -14.651 -0.497 -0.406 1.00 3.14 H new ATOM 1193 N ARG A 74 -17.210 2.636 3.129 1.00 2.32 N ATOM 1194 CA ARG A 74 -18.005 3.691 3.672 1.00 2.55 C ATOM 1195 C ARG A 74 -17.564 5.055 3.265 1.00 2.58 C ATOM 1196 O ARG A 74 -18.356 5.878 2.808 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.139 3.620 5.203 1.00 3.29 C ATOM 1198 CG ARG A 74 -18.952 2.406 5.657 1.00 4.01 C ATOM 1199 CD ARG A 74 -18.925 2.198 7.173 1.00 4.67 C ATOM 1200 NE ARG A 74 -19.695 0.958 7.472 1.00 5.36 N ATOM 1201 CZ ARG A 74 -19.760 0.414 8.723 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.962 0.811 9.757 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -20.598 -0.655 8.846 1.00 6.80 N ATOM 0 H ARG A 74 -16.555 2.239 3.802 1.00 2.32 H new ATOM 0 HA ARG A 74 -18.988 3.523 3.233 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -17.146 3.578 5.651 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.615 4.531 5.567 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -19.985 2.526 5.331 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.565 1.513 5.167 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -17.899 2.106 7.529 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -19.364 3.054 7.685 1.00 4.67 H new ATOM 0 HE ARG A 74 -20.194 0.497 6.711 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -18.273 1.550 9.615 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -19.054 0.369 10.671 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -21.119 -0.990 8.036 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -20.704 -1.119 9.748 1.00 6.80 H new ATOM 1217 N GLY A 75 -16.319 5.463 3.569 1.00 2.73 N ATOM 1218 CA GLY A 75 -15.916 6.825 3.402 1.00 3.22 C ATOM 1219 C GLY A 75 -14.663 7.085 4.167 1.00 3.16 C ATOM 1220 O GLY A 75 -13.570 7.080 3.604 1.00 3.57 O ATOM 0 H GLY A 75 -15.590 4.848 3.931 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -15.757 7.039 2.345 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -16.707 7.491 3.746 1.00 3.22 H new ATOM 1224 N GLY A 76 -14.819 7.340 5.478 1.00 3.14 N ATOM 1225 CA GLY A 76 -13.861 7.516 6.526 1.00 3.37 C ATOM 1226 C GLY A 76 -13.248 6.210 7.009 1.00 3.48 C ATOM 1227 O GLY A 76 -12.733 5.399 6.195 1.00 3.87 O ATOM 1228 OXT GLY A 76 -13.290 5.938 8.240 1.00 3.70 O ATOM 0 H GLY A 76 -15.763 7.436 5.853 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -13.066 8.174 6.175 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -14.341 8.016 7.367 1.00 3.37 H new TER 1232 GLY A 76