USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 523 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 Single : A 1 MET CE :methyl -159:sc= -0.217 (180deg=-0.788) USER MOD Single : A 1 MET N :NH3+ 141:sc= 0.0151 (180deg=-0.193) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0.157 (180deg=0.109) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 150:sc= -2.69 USER MOD Single : A 19 SER OG : rot 180:sc= -1.28 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.928 K(o=-0.93,f=-1.5) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc=-0.000596 USER MOD Single : A 31 MET CE :methyl -168:sc= -2.19 (180deg=-2.41) USER MOD Single : A 35 SER OG : rot 180:sc= -0.179 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -0.0067 K(o=-0.0067,f=-2) USER MOD Single : A 50 HIS : no HD1:sc= -3 X(o=-3,f=-2.7!) USER MOD Single : A 53 THR OG1 : rot -61:sc= 0.102 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.596) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -0.0186 K(o=-0.019,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.724 15.086 -3.395 1.00 3.33 N ATOM 2 CA MET A 1 -4.800 14.319 -2.125 1.00 2.78 C ATOM 3 C MET A 1 -3.486 13.595 -1.849 1.00 2.08 C ATOM 4 O MET A 1 -2.779 13.198 -2.775 1.00 2.36 O ATOM 5 CB MET A 1 -5.943 13.307 -2.190 1.00 2.93 C ATOM 6 CG MET A 1 -5.774 12.272 -3.289 1.00 3.53 C ATOM 7 SD MET A 1 -7.155 11.116 -3.374 1.00 4.37 S ATOM 8 CE MET A 1 -7.112 10.420 -1.724 1.00 5.17 C ATOM 0 H1 MET A 1 -5.629 15.010 -3.901 1.00 3.33 H new ATOM 0 H2 MET A 1 -4.527 16.085 -3.186 1.00 3.33 H new ATOM 0 H3 MET A 1 -3.962 14.700 -3.989 1.00 3.33 H new ATOM 0 HA MET A 1 -4.986 15.022 -1.313 1.00 2.78 H new ATOM 0 HB2 MET A 1 -6.021 12.797 -1.230 1.00 2.93 H new ATOM 0 HB3 MET A 1 -6.881 13.840 -2.345 1.00 2.93 H new ATOM 0 HG2 MET A 1 -5.671 12.780 -4.248 1.00 3.53 H new ATOM 0 HG3 MET A 1 -4.851 11.717 -3.121 1.00 3.53 H new ATOM 0 HE1 MET A 1 -7.627 9.459 -1.721 1.00 5.17 H new ATOM 0 HE2 MET A 1 -6.076 10.277 -1.416 1.00 5.17 H new ATOM 0 HE3 MET A 1 -7.606 11.099 -1.030 1.00 5.17 H new ATOM 18 N GLN A 2 -3.165 13.427 -0.571 1.00 1.56 N ATOM 19 CA GLN A 2 -1.937 12.749 -0.178 1.00 0.99 C ATOM 20 C GLN A 2 -2.247 11.420 0.503 1.00 0.83 C ATOM 21 O GLN A 2 -3.393 11.149 0.864 1.00 1.25 O ATOM 22 CB GLN A 2 -1.117 13.634 0.762 1.00 1.05 C ATOM 23 CG GLN A 2 -0.689 14.947 0.136 1.00 1.64 C ATOM 24 CD GLN A 2 -0.030 15.881 1.133 1.00 2.33 C ATOM 25 OE1 GLN A 2 1.189 15.859 1.307 1.00 2.91 O ATOM 26 NE2 GLN A 2 -0.833 16.704 1.794 1.00 2.94 N ATOM 0 H GLN A 2 -3.737 13.751 0.209 1.00 1.56 H new ATOM 0 HA GLN A 2 -1.356 12.552 -1.079 1.00 0.99 H new ATOM 0 HB2 GLN A 2 -1.704 13.841 1.657 1.00 1.05 H new ATOM 0 HB3 GLN A 2 -0.230 13.087 1.082 1.00 1.05 H new ATOM 0 HG2 GLN A 2 0.004 14.747 -0.681 1.00 1.64 H new ATOM 0 HG3 GLN A 2 -1.560 15.440 -0.297 1.00 1.64 H new ATOM 0 HE21 GLN A 2 -1.837 16.688 1.617 1.00 2.94 H new ATOM 0 HE22 GLN A 2 -0.446 17.353 2.479 1.00 2.94 H new ATOM 33 N PHE A 3 -1.221 10.592 0.673 1.00 0.64 N ATOM 34 CA PHE A 3 -1.390 9.292 1.311 1.00 0.59 C ATOM 35 C PHE A 3 -1.629 9.453 2.808 1.00 0.50 C ATOM 36 O PHE A 3 -0.682 9.520 3.594 1.00 0.55 O ATOM 37 CB PHE A 3 -0.159 8.417 1.067 1.00 0.80 C ATOM 38 CG PHE A 3 0.264 8.364 -0.375 1.00 0.75 C ATOM 39 CD1 PHE A 3 -0.519 7.717 -1.317 1.00 1.47 C ATOM 40 CD2 PHE A 3 1.443 8.965 -0.785 1.00 0.80 C ATOM 41 CE1 PHE A 3 -0.132 7.669 -2.643 1.00 2.25 C ATOM 42 CE2 PHE A 3 1.835 8.920 -2.110 1.00 1.39 C ATOM 43 CZ PHE A 3 1.046 8.273 -3.040 1.00 2.18 C ATOM 0 H PHE A 3 -0.266 10.798 0.379 1.00 0.64 H new ATOM 0 HA PHE A 3 -2.262 8.807 0.872 1.00 0.59 H new ATOM 0 HB2 PHE A 3 0.669 8.794 1.667 1.00 0.80 H new ATOM 0 HB3 PHE A 3 -0.368 7.405 1.413 1.00 0.80 H new ATOM 0 HD1 PHE A 3 -1.441 7.245 -1.012 1.00 1.47 H new ATOM 0 HD2 PHE A 3 2.063 9.474 -0.062 1.00 0.80 H new ATOM 0 HE1 PHE A 3 -0.750 7.160 -3.368 1.00 2.25 H new ATOM 0 HE2 PHE A 3 2.757 9.390 -2.417 1.00 1.39 H new ATOM 0 HZ PHE A 3 1.349 8.239 -4.076 1.00 2.18 H new ATOM 52 N THR A 4 -2.898 9.521 3.195 1.00 0.53 N ATOM 53 CA THR A 4 -3.262 9.679 4.599 1.00 0.49 C ATOM 54 C THR A 4 -3.983 8.442 5.126 1.00 0.45 C ATOM 55 O THR A 4 -4.575 7.683 4.358 1.00 0.45 O ATOM 56 CB THR A 4 -4.160 10.910 4.812 1.00 0.57 C ATOM 57 OG1 THR A 4 -5.302 10.842 3.949 1.00 0.61 O ATOM 58 CG2 THR A 4 -3.391 12.194 4.546 1.00 0.66 C ATOM 0 H THR A 4 -3.692 9.469 2.557 1.00 0.53 H new ATOM 0 HA THR A 4 -2.332 9.816 5.151 1.00 0.49 H new ATOM 0 HB THR A 4 -4.492 10.913 5.850 1.00 0.57 H new ATOM 0 HG1 THR A 4 -5.868 11.629 4.093 1.00 0.61 H new ATOM 0 HG21 THR A 4 -4.047 13.050 4.703 1.00 0.66 H new ATOM 0 HG22 THR A 4 -2.542 12.257 5.227 1.00 0.66 H new ATOM 0 HG23 THR A 4 -3.032 12.196 3.517 1.00 0.66 H new ATOM 66 N PRO A 5 -3.943 8.225 6.453 1.00 0.47 N ATOM 67 CA PRO A 5 -4.597 7.075 7.085 1.00 0.51 C ATOM 68 C PRO A 5 -6.113 7.217 7.116 1.00 0.51 C ATOM 69 O PRO A 5 -6.677 7.762 8.065 1.00 0.65 O ATOM 70 CB PRO A 5 -4.030 7.086 8.505 1.00 0.62 C ATOM 71 CG PRO A 5 -3.695 8.514 8.762 1.00 0.58 C ATOM 72 CD PRO A 5 -3.254 9.080 7.440 1.00 0.53 C ATOM 0 HA PRO A 5 -4.410 6.148 6.542 1.00 0.51 H new ATOM 0 HB2 PRO A 5 -4.758 6.713 9.226 1.00 0.62 H new ATOM 0 HB3 PRO A 5 -3.148 6.451 8.585 1.00 0.62 H new ATOM 0 HG2 PRO A 5 -4.559 9.054 9.149 1.00 0.58 H new ATOM 0 HG3 PRO A 5 -2.904 8.601 9.507 1.00 0.58 H new ATOM 0 HD2 PRO A 5 -3.542 10.126 7.335 1.00 0.53 H new ATOM 0 HD3 PRO A 5 -2.171 9.034 7.325 1.00 0.53 H new ATOM 77 N ASP A 6 -6.768 6.728 6.069 1.00 0.74 N ATOM 78 CA ASP A 6 -8.222 6.799 5.971 1.00 0.84 C ATOM 79 C ASP A 6 -8.706 6.203 4.655 1.00 0.71 C ATOM 80 O ASP A 6 -9.747 5.550 4.602 1.00 0.67 O ATOM 81 CB ASP A 6 -8.691 8.252 6.088 1.00 1.07 C ATOM 82 CG ASP A 6 -10.195 8.388 5.944 1.00 2.06 C ATOM 83 OD1 ASP A 6 -10.901 8.288 6.970 1.00 2.69 O ATOM 84 OD2 ASP A 6 -10.666 8.596 4.806 1.00 2.51 O ATOM 0 H ASP A 6 -6.314 6.277 5.274 1.00 0.74 H new ATOM 0 HA ASP A 6 -8.646 6.219 6.791 1.00 0.84 H new ATOM 0 HB2 ASP A 6 -8.384 8.653 7.054 1.00 1.07 H new ATOM 0 HB3 ASP A 6 -8.200 8.852 5.322 1.00 1.07 H new ATOM 88 N SER A 7 -7.939 6.431 3.593 1.00 0.77 N ATOM 89 CA SER A 7 -8.285 5.918 2.275 1.00 0.72 C ATOM 90 C SER A 7 -7.469 4.672 1.948 1.00 0.54 C ATOM 91 O SER A 7 -6.491 4.362 2.628 1.00 0.67 O ATOM 92 CB SER A 7 -8.050 6.990 1.209 1.00 0.96 C ATOM 93 OG SER A 7 -8.843 8.138 1.457 1.00 1.89 O ATOM 0 H SER A 7 -7.073 6.969 3.621 1.00 0.77 H new ATOM 0 HA SER A 7 -9.341 5.649 2.282 1.00 0.72 H new ATOM 0 HB2 SER A 7 -6.996 7.268 1.195 1.00 0.96 H new ATOM 0 HB3 SER A 7 -8.287 6.586 0.224 1.00 0.96 H new ATOM 0 HG SER A 7 -8.673 8.809 0.763 1.00 1.89 H new ATOM 98 N ALA A 8 -7.878 3.961 0.904 1.00 0.47 N ATOM 99 CA ALA A 8 -7.183 2.750 0.486 1.00 0.35 C ATOM 100 C ALA A 8 -6.376 2.996 -0.782 1.00 0.31 C ATOM 101 O ALA A 8 -6.524 4.030 -1.433 1.00 0.38 O ATOM 102 CB ALA A 8 -8.179 1.620 0.271 1.00 0.44 C ATOM 0 H ALA A 8 -8.687 4.202 0.332 1.00 0.47 H new ATOM 0 HA ALA A 8 -6.490 2.462 1.277 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -7.647 0.721 -0.041 1.00 0.44 H new ATOM 0 HB2 ALA A 8 -8.711 1.422 1.201 1.00 0.44 H new ATOM 0 HB3 ALA A 8 -8.893 1.906 -0.502 1.00 0.44 H new ATOM 108 N TRP A 9 -5.519 2.041 -1.130 1.00 0.30 N ATOM 109 CA TRP A 9 -4.689 2.161 -2.321 1.00 0.30 C ATOM 110 C TRP A 9 -4.391 0.789 -2.916 1.00 0.32 C ATOM 111 O TRP A 9 -4.729 -0.240 -2.332 1.00 0.39 O ATOM 112 CB TRP A 9 -3.381 2.878 -1.985 1.00 0.34 C ATOM 113 CG TRP A 9 -3.585 4.219 -1.349 1.00 0.35 C ATOM 114 CD1 TRP A 9 -3.696 4.483 -0.014 1.00 0.40 C ATOM 115 CD2 TRP A 9 -3.704 5.478 -2.019 1.00 0.42 C ATOM 116 NE1 TRP A 9 -3.877 5.830 0.187 1.00 0.41 N ATOM 117 CE2 TRP A 9 -3.886 6.463 -1.029 1.00 0.42 C ATOM 118 CE3 TRP A 9 -3.674 5.871 -3.360 1.00 0.56 C ATOM 119 CZ2 TRP A 9 -4.034 7.811 -1.338 1.00 0.52 C ATOM 120 CZ3 TRP A 9 -3.823 7.210 -3.667 1.00 0.69 C ATOM 121 CH2 TRP A 9 -4.002 8.166 -2.659 1.00 0.66 C ATOM 0 H TRP A 9 -5.382 1.178 -0.605 1.00 0.30 H new ATOM 0 HA TRP A 9 -5.238 2.746 -3.059 1.00 0.30 H new ATOM 0 HB2 TRP A 9 -2.794 2.251 -1.314 1.00 0.34 H new ATOM 0 HB3 TRP A 9 -2.798 3.002 -2.898 1.00 0.34 H new ATOM 0 HD1 TRP A 9 -3.648 3.741 0.770 1.00 0.40 H new ATOM 0 HE1 TRP A 9 -3.987 6.285 1.093 1.00 0.41 H new ATOM 0 HE3 TRP A 9 -3.537 5.140 -4.143 1.00 0.56 H new ATOM 0 HZ2 TRP A 9 -4.169 8.551 -0.563 1.00 0.52 H new ATOM 0 HZ3 TRP A 9 -3.801 7.524 -4.700 1.00 0.69 H new ATOM 0 HH2 TRP A 9 -4.117 9.205 -2.930 1.00 0.66 H new ATOM 131 N LYS A 10 -3.754 0.782 -4.082 1.00 0.34 N ATOM 132 CA LYS A 10 -3.410 -0.464 -4.756 1.00 0.37 C ATOM 133 C LYS A 10 -1.912 -0.735 -4.666 1.00 0.34 C ATOM 134 O LYS A 10 -1.095 0.115 -5.021 1.00 0.34 O ATOM 135 CB LYS A 10 -3.843 -0.412 -6.223 1.00 0.43 C ATOM 136 CG LYS A 10 -5.348 -0.295 -6.412 1.00 1.01 C ATOM 137 CD LYS A 10 -6.074 -1.536 -5.919 1.00 1.03 C ATOM 138 CE LYS A 10 -5.596 -2.784 -6.641 1.00 1.28 C ATOM 139 NZ LYS A 10 -6.349 -3.997 -6.219 1.00 2.04 N ATOM 0 H LYS A 10 -3.466 1.625 -4.579 1.00 0.34 H new ATOM 0 HA LYS A 10 -3.939 -1.276 -4.257 1.00 0.37 H new ATOM 0 HB2 LYS A 10 -3.358 0.436 -6.706 1.00 0.43 H new ATOM 0 HB3 LYS A 10 -3.491 -1.311 -6.729 1.00 0.43 H new ATOM 0 HG2 LYS A 10 -5.715 0.579 -5.875 1.00 1.01 H new ATOM 0 HG3 LYS A 10 -5.571 -0.138 -7.467 1.00 1.01 H new ATOM 0 HD2 LYS A 10 -5.914 -1.651 -4.847 1.00 1.03 H new ATOM 0 HD3 LYS A 10 -7.147 -1.415 -6.070 1.00 1.03 H new ATOM 0 HE2 LYS A 10 -5.706 -2.645 -7.716 1.00 1.28 H new ATOM 0 HE3 LYS A 10 -4.534 -2.931 -6.446 1.00 1.28 H new ATOM 0 HZ1 LYS A 10 -5.915 -4.841 -6.645 1.00 2.04 H new ATOM 0 HZ2 LYS A 10 -6.322 -4.079 -5.183 1.00 2.04 H new ATOM 0 HZ3 LYS A 10 -7.337 -3.920 -6.535 1.00 2.04 H new ATOM 149 N ILE A 11 -1.558 -1.925 -4.189 1.00 0.36 N ATOM 150 CA ILE A 11 -0.157 -2.308 -4.050 1.00 0.36 C ATOM 151 C ILE A 11 0.444 -2.692 -5.398 1.00 0.32 C ATOM 152 O ILE A 11 -0.093 -3.542 -6.106 1.00 0.38 O ATOM 153 CB ILE A 11 0.008 -3.487 -3.070 1.00 0.41 C ATOM 154 CG1 ILE A 11 -0.511 -3.102 -1.685 1.00 0.48 C ATOM 155 CG2 ILE A 11 1.465 -3.929 -2.991 1.00 0.43 C ATOM 156 CD1 ILE A 11 -0.285 -4.167 -0.635 1.00 0.56 C ATOM 0 H ILE A 11 -2.222 -2.640 -3.892 1.00 0.36 H new ATOM 0 HA ILE A 11 0.371 -1.440 -3.655 1.00 0.36 H new ATOM 0 HB ILE A 11 -0.580 -4.326 -3.442 1.00 0.41 H new ATOM 0 HG12 ILE A 11 -0.023 -2.181 -1.367 1.00 0.48 H new ATOM 0 HG13 ILE A 11 -1.578 -2.891 -1.752 1.00 0.48 H new ATOM 0 HG21 ILE A 11 1.555 -4.762 -2.293 1.00 0.43 H new ATOM 0 HG22 ILE A 11 1.804 -4.244 -3.978 1.00 0.43 H new ATOM 0 HG23 ILE A 11 2.079 -3.098 -2.645 1.00 0.43 H new ATOM 0 HD11 ILE A 11 -0.679 -3.824 0.322 1.00 0.56 H new ATOM 0 HD12 ILE A 11 -0.796 -5.083 -0.930 1.00 0.56 H new ATOM 0 HD13 ILE A 11 0.783 -4.362 -0.539 1.00 0.56 H new ATOM 167 N THR A 12 1.563 -2.062 -5.738 1.00 0.28 N ATOM 168 CA THR A 12 2.252 -2.340 -6.991 1.00 0.27 C ATOM 169 C THR A 12 3.746 -2.533 -6.745 1.00 0.27 C ATOM 170 O THR A 12 4.580 -1.837 -7.321 1.00 0.30 O ATOM 171 CB THR A 12 2.045 -1.208 -8.014 1.00 0.30 C ATOM 172 OG1 THR A 12 0.650 -0.902 -8.131 1.00 0.91 O ATOM 173 CG2 THR A 12 2.597 -1.600 -9.376 1.00 0.97 C ATOM 0 H THR A 12 2.013 -1.352 -5.160 1.00 0.28 H new ATOM 0 HA THR A 12 1.826 -3.256 -7.400 1.00 0.27 H new ATOM 0 HB THR A 12 2.583 -0.328 -7.661 1.00 0.30 H new ATOM 0 HG1 THR A 12 0.527 -0.180 -8.782 1.00 0.91 H new ATOM 0 HG21 THR A 12 2.439 -0.784 -10.081 1.00 0.97 H new ATOM 0 HG22 THR A 12 3.664 -1.804 -9.291 1.00 0.97 H new ATOM 0 HG23 THR A 12 2.084 -2.493 -9.733 1.00 0.97 H new ATOM 181 N GLY A 13 4.073 -3.484 -5.878 1.00 0.29 N ATOM 182 CA GLY A 13 5.462 -3.754 -5.554 1.00 0.33 C ATOM 183 C GLY A 13 6.290 -4.129 -6.765 1.00 0.37 C ATOM 184 O GLY A 13 6.465 -5.310 -7.066 1.00 0.45 O ATOM 0 H GLY A 13 3.399 -4.075 -5.392 1.00 0.29 H new ATOM 0 HA2 GLY A 13 5.897 -2.873 -5.082 1.00 0.33 H new ATOM 0 HA3 GLY A 13 5.509 -4.562 -4.824 1.00 0.33 H new ATOM 188 N PHE A 14 6.799 -3.122 -7.466 1.00 0.34 N ATOM 189 CA PHE A 14 7.621 -3.352 -8.646 1.00 0.41 C ATOM 190 C PHE A 14 8.682 -2.265 -8.782 1.00 0.39 C ATOM 191 O PHE A 14 8.417 -1.189 -9.318 1.00 0.43 O ATOM 192 CB PHE A 14 6.755 -3.401 -9.905 1.00 0.50 C ATOM 193 CG PHE A 14 7.539 -3.684 -11.155 1.00 0.60 C ATOM 194 CD1 PHE A 14 8.167 -2.658 -11.840 1.00 0.69 C ATOM 195 CD2 PHE A 14 7.647 -4.977 -11.644 1.00 0.70 C ATOM 196 CE1 PHE A 14 8.890 -2.914 -12.990 1.00 0.79 C ATOM 197 CE2 PHE A 14 8.370 -5.240 -12.793 1.00 0.81 C ATOM 198 CZ PHE A 14 8.992 -4.206 -13.466 1.00 0.81 C ATOM 0 H PHE A 14 6.656 -2.138 -7.237 1.00 0.34 H new ATOM 0 HA PHE A 14 8.120 -4.314 -8.529 1.00 0.41 H new ATOM 0 HB2 PHE A 14 5.991 -4.168 -9.782 1.00 0.50 H new ATOM 0 HB3 PHE A 14 6.236 -2.449 -10.018 1.00 0.50 H new ATOM 0 HD1 PHE A 14 8.091 -1.646 -11.472 1.00 0.69 H new ATOM 0 HD2 PHE A 14 7.161 -5.788 -11.122 1.00 0.70 H new ATOM 0 HE1 PHE A 14 9.374 -2.104 -13.516 1.00 0.79 H new ATOM 0 HE2 PHE A 14 8.448 -6.251 -13.164 1.00 0.81 H new ATOM 0 HZ PHE A 14 9.557 -4.408 -14.364 1.00 0.81 H new ATOM 207 N SER A 15 9.881 -2.554 -8.288 1.00 0.40 N ATOM 208 CA SER A 15 10.982 -1.601 -8.348 1.00 0.41 C ATOM 209 C SER A 15 11.859 -1.856 -9.569 1.00 0.43 C ATOM 210 O SER A 15 11.546 -2.699 -10.408 1.00 0.48 O ATOM 211 CB SER A 15 11.828 -1.687 -7.078 1.00 0.39 C ATOM 212 OG SER A 15 11.017 -1.612 -5.918 1.00 0.76 O ATOM 0 H SER A 15 10.115 -3.441 -7.842 1.00 0.40 H new ATOM 0 HA SER A 15 10.557 -0.601 -8.429 1.00 0.41 H new ATOM 0 HB2 SER A 15 12.389 -2.622 -7.074 1.00 0.39 H new ATOM 0 HB3 SER A 15 12.558 -0.877 -7.068 1.00 0.39 H new ATOM 0 HG SER A 15 11.436 -2.120 -5.192 1.00 0.76 H new ATOM 217 N ARG A 16 12.960 -1.119 -9.657 1.00 0.57 N ATOM 218 CA ARG A 16 13.890 -1.258 -10.771 1.00 0.61 C ATOM 219 C ARG A 16 14.905 -2.366 -10.505 1.00 0.59 C ATOM 220 O ARG A 16 15.446 -2.961 -11.438 1.00 0.63 O ATOM 221 CB ARG A 16 14.616 0.064 -11.019 1.00 0.69 C ATOM 222 CG ARG A 16 15.484 0.509 -9.851 1.00 1.14 C ATOM 223 CD ARG A 16 16.077 1.886 -10.090 1.00 1.37 C ATOM 224 NE ARG A 16 16.877 1.938 -11.309 1.00 2.19 N ATOM 225 CZ ARG A 16 17.521 3.029 -11.717 1.00 2.67 C ATOM 226 NH1 ARG A 16 17.459 4.144 -11.004 1.00 2.41 N ATOM 227 NH2 ARG A 16 18.228 3.003 -12.839 1.00 3.58 N ATOM 0 H ARG A 16 13.231 -0.417 -8.968 1.00 0.57 H new ATOM 0 HA ARG A 16 13.316 -1.526 -11.658 1.00 0.61 H new ATOM 0 HB2 ARG A 16 15.239 -0.034 -11.908 1.00 0.69 H new ATOM 0 HB3 ARG A 16 13.880 0.840 -11.230 1.00 0.69 H new ATOM 0 HG2 ARG A 16 14.888 0.522 -8.938 1.00 1.14 H new ATOM 0 HG3 ARG A 16 16.287 -0.212 -9.698 1.00 1.14 H new ATOM 0 HD2 ARG A 16 15.273 2.620 -10.153 1.00 1.37 H new ATOM 0 HD3 ARG A 16 16.697 2.165 -9.238 1.00 1.37 H new ATOM 0 HE ARG A 16 16.946 1.094 -11.878 1.00 2.19 H new ATOM 0 HH11 ARG A 16 16.917 4.168 -10.140 1.00 2.41 H new ATOM 0 HH12 ARG A 16 17.953 4.979 -11.319 1.00 2.41 H new ATOM 0 HH21 ARG A 16 18.279 2.146 -13.390 1.00 3.58 H new ATOM 0 HH22 ARG A 16 18.721 3.840 -13.151 1.00 3.58 H new ATOM 238 N ASP A 17 15.161 -2.639 -9.229 1.00 0.58 N ATOM 239 CA ASP A 17 16.116 -3.674 -8.847 1.00 0.63 C ATOM 240 C ASP A 17 15.746 -4.307 -7.508 1.00 0.57 C ATOM 241 O ASP A 17 16.621 -4.692 -6.732 1.00 0.62 O ATOM 242 CB ASP A 17 17.528 -3.088 -8.768 1.00 0.77 C ATOM 243 CG ASP A 17 18.054 -2.658 -10.123 1.00 1.61 C ATOM 244 OD1 ASP A 17 18.605 -3.516 -10.845 1.00 1.86 O ATOM 245 OD2 ASP A 17 17.917 -1.465 -10.463 1.00 2.48 O ATOM 0 H ASP A 17 14.722 -2.159 -8.444 1.00 0.58 H new ATOM 0 HA ASP A 17 16.087 -4.450 -9.611 1.00 0.63 H new ATOM 0 HB2 ASP A 17 17.525 -2.231 -8.094 1.00 0.77 H new ATOM 0 HB3 ASP A 17 18.202 -3.829 -8.339 1.00 0.77 H new ATOM 249 N ILE A 18 14.448 -4.422 -7.244 1.00 0.51 N ATOM 250 CA ILE A 18 13.971 -5.013 -5.998 1.00 0.50 C ATOM 251 C ILE A 18 14.671 -6.340 -5.711 1.00 0.50 C ATOM 252 O ILE A 18 14.956 -7.114 -6.625 1.00 0.57 O ATOM 253 CB ILE A 18 12.446 -5.241 -6.030 1.00 0.48 C ATOM 254 CG1 ILE A 18 11.970 -5.869 -4.718 1.00 0.52 C ATOM 255 CG2 ILE A 18 12.069 -6.123 -7.212 1.00 0.47 C ATOM 256 CD1 ILE A 18 10.469 -6.052 -4.645 1.00 0.56 C ATOM 0 H ILE A 18 13.708 -4.114 -7.875 1.00 0.51 H new ATOM 0 HA ILE A 18 14.207 -4.305 -5.203 1.00 0.50 H new ATOM 0 HB ILE A 18 11.953 -4.276 -6.146 1.00 0.48 H new ATOM 0 HG12 ILE A 18 12.453 -6.838 -4.592 1.00 0.52 H new ATOM 0 HG13 ILE A 18 12.292 -5.242 -3.887 1.00 0.52 H new ATOM 0 HG21 ILE A 18 10.990 -6.276 -7.222 1.00 0.47 H new ATOM 0 HG22 ILE A 18 12.376 -5.639 -8.139 1.00 0.47 H new ATOM 0 HG23 ILE A 18 12.571 -7.086 -7.122 1.00 0.47 H new ATOM 0 HD11 ILE A 18 10.203 -6.502 -3.688 1.00 0.56 H new ATOM 0 HD12 ILE A 18 9.979 -5.083 -4.739 1.00 0.56 H new ATOM 0 HD13 ILE A 18 10.142 -6.703 -5.455 1.00 0.56 H new ATOM 267 N SER A 19 14.945 -6.594 -4.436 1.00 0.57 N ATOM 268 CA SER A 19 15.611 -7.823 -4.023 1.00 0.59 C ATOM 269 C SER A 19 14.591 -8.884 -3.614 1.00 0.52 C ATOM 270 O SER A 19 13.524 -8.561 -3.093 1.00 0.50 O ATOM 271 CB SER A 19 16.567 -7.541 -2.859 1.00 0.70 C ATOM 272 OG SER A 19 17.177 -8.732 -2.395 1.00 1.50 O ATOM 0 H SER A 19 14.715 -5.963 -3.669 1.00 0.57 H new ATOM 0 HA SER A 19 16.182 -8.202 -4.871 1.00 0.59 H new ATOM 0 HB2 SER A 19 17.335 -6.837 -3.179 1.00 0.70 H new ATOM 0 HB3 SER A 19 16.021 -7.068 -2.043 1.00 0.70 H new ATOM 0 HG SER A 19 17.783 -8.522 -1.654 1.00 1.50 H new ATOM 277 N PRO A 20 14.910 -10.171 -3.842 1.00 0.54 N ATOM 278 CA PRO A 20 14.018 -11.282 -3.495 1.00 0.51 C ATOM 279 C PRO A 20 13.657 -11.287 -2.016 1.00 0.53 C ATOM 280 O PRO A 20 12.561 -11.702 -1.636 1.00 0.51 O ATOM 281 CB PRO A 20 14.826 -12.534 -3.850 1.00 0.55 C ATOM 282 CG PRO A 20 16.236 -12.068 -3.968 1.00 0.61 C ATOM 283 CD PRO A 20 16.161 -10.649 -4.450 1.00 0.61 C ATOM 0 HA PRO A 20 13.069 -11.215 -4.026 1.00 0.51 H new ATOM 0 HB2 PRO A 20 14.727 -13.298 -3.079 1.00 0.55 H new ATOM 0 HB3 PRO A 20 14.478 -12.976 -4.784 1.00 0.55 H new ATOM 0 HG2 PRO A 20 16.749 -12.128 -3.008 1.00 0.61 H new ATOM 0 HG3 PRO A 20 16.795 -12.689 -4.668 1.00 0.61 H new ATOM 0 HD2 PRO A 20 17.020 -10.064 -4.123 1.00 0.61 H new ATOM 0 HD3 PRO A 20 16.131 -10.591 -5.538 1.00 0.61 H new ATOM 288 N ALA A 21 14.584 -10.829 -1.181 1.00 0.58 N ATOM 289 CA ALA A 21 14.352 -10.776 0.258 1.00 0.64 C ATOM 290 C ALA A 21 13.011 -10.119 0.564 1.00 0.62 C ATOM 291 O ALA A 21 12.224 -10.626 1.362 1.00 0.65 O ATOM 292 CB ALA A 21 15.479 -10.022 0.947 1.00 0.71 C ATOM 0 H ALA A 21 15.500 -10.490 -1.475 1.00 0.58 H new ATOM 0 HA ALA A 21 14.329 -11.797 0.640 1.00 0.64 H new ATOM 0 HB1 ALA A 21 15.293 -9.990 2.020 1.00 0.71 H new ATOM 0 HB2 ALA A 21 16.425 -10.529 0.758 1.00 0.71 H new ATOM 0 HB3 ALA A 21 15.528 -9.005 0.557 1.00 0.71 H new ATOM 298 N TYR A 22 12.762 -8.986 -0.084 1.00 0.60 N ATOM 299 CA TYR A 22 11.516 -8.254 0.102 1.00 0.61 C ATOM 300 C TYR A 22 10.431 -8.796 -0.822 1.00 0.54 C ATOM 301 O TYR A 22 9.284 -8.978 -0.413 1.00 0.57 O ATOM 302 CB TYR A 22 11.735 -6.764 -0.165 1.00 0.66 C ATOM 303 CG TYR A 22 12.764 -6.132 0.745 1.00 0.90 C ATOM 304 CD1 TYR A 22 14.112 -6.131 0.406 1.00 1.28 C ATOM 305 CD2 TYR A 22 12.389 -5.535 1.943 1.00 0.99 C ATOM 306 CE1 TYR A 22 15.055 -5.554 1.236 1.00 1.72 C ATOM 307 CE2 TYR A 22 13.326 -4.956 2.776 1.00 1.34 C ATOM 308 CZ TYR A 22 14.657 -4.969 2.417 1.00 1.72 C ATOM 309 OH TYR A 22 15.594 -4.395 3.247 1.00 2.17 O ATOM 0 H TYR A 22 13.409 -8.554 -0.744 1.00 0.60 H new ATOM 0 HA TYR A 22 11.190 -8.386 1.134 1.00 0.61 H new ATOM 0 HB2 TYR A 22 12.047 -6.631 -1.201 1.00 0.66 H new ATOM 0 HB3 TYR A 22 10.787 -6.239 -0.048 1.00 0.66 H new ATOM 0 HD1 TYR A 22 14.428 -6.588 -0.520 1.00 1.28 H new ATOM 0 HD2 TYR A 22 11.347 -5.524 2.227 1.00 0.99 H new ATOM 0 HE1 TYR A 22 16.099 -5.562 0.959 1.00 1.72 H new ATOM 0 HE2 TYR A 22 13.018 -4.496 3.703 1.00 1.34 H new ATOM 0 HH TYR A 22 15.148 -4.026 4.038 1.00 2.17 H new ATOM 318 N ARG A 23 10.803 -9.052 -2.073 1.00 0.48 N ATOM 319 CA ARG A 23 9.867 -9.574 -3.060 1.00 0.44 C ATOM 320 C ARG A 23 9.303 -10.921 -2.619 1.00 0.45 C ATOM 321 O ARG A 23 8.095 -11.066 -2.431 1.00 0.45 O ATOM 322 CB ARG A 23 10.555 -9.718 -4.418 1.00 0.45 C ATOM 323 CG ARG A 23 9.655 -10.293 -5.502 1.00 0.54 C ATOM 324 CD ARG A 23 8.516 -9.344 -5.841 1.00 0.53 C ATOM 325 NE ARG A 23 7.667 -9.870 -6.906 1.00 0.70 N ATOM 326 CZ ARG A 23 6.829 -9.122 -7.615 1.00 1.08 C ATOM 327 NH1 ARG A 23 6.733 -7.821 -7.374 1.00 1.57 N ATOM 328 NH2 ARG A 23 6.088 -9.671 -8.568 1.00 1.47 N ATOM 0 H ARG A 23 11.749 -8.906 -2.426 1.00 0.48 H new ATOM 0 HA ARG A 23 9.042 -8.867 -3.150 1.00 0.44 H new ATOM 0 HB2 ARG A 23 10.915 -8.740 -4.738 1.00 0.45 H new ATOM 0 HB3 ARG A 23 11.429 -10.359 -4.306 1.00 0.45 H new ATOM 0 HG2 ARG A 23 10.244 -10.492 -6.398 1.00 0.54 H new ATOM 0 HG3 ARG A 23 9.248 -11.248 -5.170 1.00 0.54 H new ATOM 0 HD2 ARG A 23 7.913 -9.168 -4.950 1.00 0.53 H new ATOM 0 HD3 ARG A 23 8.925 -8.380 -6.145 1.00 0.53 H new ATOM 0 HE ARG A 23 7.720 -10.866 -7.117 1.00 0.70 H new ATOM 0 HH11 ARG A 23 7.303 -7.394 -6.644 1.00 1.57 H new ATOM 0 HH12 ARG A 23 6.089 -7.248 -7.919 1.00 1.57 H new ATOM 0 HH21 ARG A 23 6.161 -10.670 -8.758 1.00 1.47 H new ATOM 0 HH22 ARG A 23 5.445 -9.094 -9.111 1.00 1.47 H new ATOM 339 N GLN A 24 10.184 -11.904 -2.456 1.00 0.49 N ATOM 340 CA GLN A 24 9.766 -13.238 -2.032 1.00 0.55 C ATOM 341 C GLN A 24 8.870 -13.160 -0.799 1.00 0.58 C ATOM 342 O GLN A 24 7.869 -13.869 -0.702 1.00 0.66 O ATOM 343 CB GLN A 24 10.986 -14.109 -1.735 1.00 0.69 C ATOM 344 CG GLN A 24 11.914 -14.285 -2.925 1.00 1.52 C ATOM 345 CD GLN A 24 13.082 -15.204 -2.626 1.00 2.03 C ATOM 346 OE1 GLN A 24 13.544 -15.287 -1.489 1.00 2.61 O ATOM 347 NE2 GLN A 24 13.564 -15.901 -3.648 1.00 2.69 N ATOM 0 H GLN A 24 11.187 -11.804 -2.610 1.00 0.49 H new ATOM 0 HA GLN A 24 9.198 -13.689 -2.846 1.00 0.55 H new ATOM 0 HB2 GLN A 24 11.546 -13.666 -0.911 1.00 0.69 H new ATOM 0 HB3 GLN A 24 10.648 -15.090 -1.400 1.00 0.69 H new ATOM 0 HG2 GLN A 24 11.348 -14.686 -3.766 1.00 1.52 H new ATOM 0 HG3 GLN A 24 12.293 -13.310 -3.232 1.00 1.52 H new ATOM 0 HE21 GLN A 24 13.149 -15.801 -4.575 1.00 2.69 H new ATOM 0 HE22 GLN A 24 14.349 -16.537 -3.507 1.00 2.69 H new ATOM 354 N LYS A 25 9.238 -12.295 0.139 1.00 0.59 N ATOM 355 CA LYS A 25 8.471 -12.121 1.362 1.00 0.68 C ATOM 356 C LYS A 25 7.008 -11.822 1.051 1.00 0.61 C ATOM 357 O LYS A 25 6.122 -12.098 1.860 1.00 0.71 O ATOM 358 CB LYS A 25 9.067 -10.992 2.199 1.00 0.79 C ATOM 359 CG LYS A 25 8.537 -10.951 3.618 1.00 0.99 C ATOM 360 CD LYS A 25 9.249 -9.900 4.453 1.00 1.43 C ATOM 361 CE LYS A 25 10.730 -10.208 4.594 1.00 2.05 C ATOM 362 NZ LYS A 25 11.430 -9.198 5.435 1.00 2.59 N ATOM 0 H LYS A 25 10.066 -11.703 0.073 1.00 0.59 H new ATOM 0 HA LYS A 25 8.518 -13.051 1.928 1.00 0.68 H new ATOM 0 HB2 LYS A 25 10.151 -11.104 2.227 1.00 0.79 H new ATOM 0 HB3 LYS A 25 8.857 -10.039 1.713 1.00 0.79 H new ATOM 0 HG2 LYS A 25 7.468 -10.740 3.601 1.00 0.99 H new ATOM 0 HG3 LYS A 25 8.661 -11.930 4.081 1.00 0.99 H new ATOM 0 HD2 LYS A 25 9.123 -8.921 3.991 1.00 1.43 H new ATOM 0 HD3 LYS A 25 8.792 -9.848 5.441 1.00 1.43 H new ATOM 0 HE2 LYS A 25 10.855 -11.197 5.035 1.00 2.05 H new ATOM 0 HE3 LYS A 25 11.190 -10.239 3.606 1.00 2.05 H new ATOM 0 HZ1 LYS A 25 12.438 -9.444 5.506 1.00 2.59 H new ATOM 0 HZ2 LYS A 25 11.333 -8.258 5.001 1.00 2.59 H new ATOM 0 HZ3 LYS A 25 11.008 -9.186 6.386 1.00 2.59 H new ATOM 372 N LEU A 26 6.763 -11.257 -0.125 1.00 0.55 N ATOM 373 CA LEU A 26 5.408 -10.923 -0.546 1.00 0.57 C ATOM 374 C LEU A 26 4.751 -12.115 -1.235 1.00 0.60 C ATOM 375 O LEU A 26 3.606 -12.462 -0.942 1.00 0.68 O ATOM 376 CB LEU A 26 5.429 -9.719 -1.491 1.00 0.55 C ATOM 377 CG LEU A 26 6.062 -8.453 -0.912 1.00 0.69 C ATOM 378 CD1 LEU A 26 6.140 -7.362 -1.969 1.00 1.30 C ATOM 379 CD2 LEU A 26 5.275 -7.970 0.298 1.00 1.29 C ATOM 0 H LEU A 26 7.486 -11.020 -0.805 1.00 0.55 H new ATOM 0 HA LEU A 26 4.826 -10.669 0.340 1.00 0.57 H new ATOM 0 HB2 LEU A 26 5.970 -9.996 -2.396 1.00 0.55 H new ATOM 0 HB3 LEU A 26 4.405 -9.492 -1.788 1.00 0.55 H new ATOM 0 HG LEU A 26 7.076 -8.691 -0.591 1.00 0.69 H new ATOM 0 HD11 LEU A 26 6.593 -6.469 -1.538 1.00 1.30 H new ATOM 0 HD12 LEU A 26 6.746 -7.709 -2.806 1.00 1.30 H new ATOM 0 HD13 LEU A 26 5.136 -7.125 -2.322 1.00 1.30 H new ATOM 0 HD21 LEU A 26 5.739 -7.068 0.698 1.00 1.29 H new ATOM 0 HD22 LEU A 26 4.250 -7.749 0.001 1.00 1.29 H new ATOM 0 HD23 LEU A 26 5.272 -8.746 1.063 1.00 1.29 H new ATOM 390 N LEU A 27 5.485 -12.740 -2.150 1.00 0.59 N ATOM 391 CA LEU A 27 4.984 -13.895 -2.883 1.00 0.71 C ATOM 392 C LEU A 27 4.418 -14.945 -1.931 1.00 0.82 C ATOM 393 O LEU A 27 3.461 -15.643 -2.261 1.00 0.95 O ATOM 394 CB LEU A 27 6.100 -14.508 -3.731 1.00 0.75 C ATOM 395 CG LEU A 27 6.674 -13.590 -4.811 1.00 0.71 C ATOM 396 CD1 LEU A 27 7.822 -14.274 -5.536 1.00 0.82 C ATOM 397 CD2 LEU A 27 5.588 -13.185 -5.797 1.00 0.77 C ATOM 0 H LEU A 27 6.434 -12.463 -2.402 1.00 0.59 H new ATOM 0 HA LEU A 27 4.181 -13.557 -3.538 1.00 0.71 H new ATOM 0 HB2 LEU A 27 6.910 -14.816 -3.070 1.00 0.75 H new ATOM 0 HB3 LEU A 27 5.718 -15.410 -4.209 1.00 0.75 H new ATOM 0 HG LEU A 27 7.057 -12.690 -4.330 1.00 0.71 H new ATOM 0 HD11 LEU A 27 8.218 -13.606 -6.301 1.00 0.82 H new ATOM 0 HD12 LEU A 27 8.610 -14.517 -4.823 1.00 0.82 H new ATOM 0 HD13 LEU A 27 7.462 -15.190 -6.005 1.00 0.82 H new ATOM 0 HD21 LEU A 27 6.013 -12.532 -6.559 1.00 0.77 H new ATOM 0 HD22 LEU A 27 5.177 -14.076 -6.271 1.00 0.77 H new ATOM 0 HD23 LEU A 27 4.795 -12.657 -5.268 1.00 0.77 H new ATOM 408 N SER A 28 5.019 -15.052 -0.750 1.00 0.84 N ATOM 409 CA SER A 28 4.575 -16.019 0.248 1.00 0.98 C ATOM 410 C SER A 28 3.212 -15.633 0.814 1.00 0.89 C ATOM 411 O SER A 28 2.343 -16.485 1.002 1.00 0.99 O ATOM 412 CB SER A 28 5.598 -16.119 1.381 1.00 1.15 C ATOM 413 OG SER A 28 5.774 -14.868 2.022 1.00 1.64 O ATOM 0 H SER A 28 5.814 -14.482 -0.461 1.00 0.84 H new ATOM 0 HA SER A 28 4.484 -16.989 -0.240 1.00 0.98 H new ATOM 0 HB2 SER A 28 5.268 -16.860 2.109 1.00 1.15 H new ATOM 0 HB3 SER A 28 6.552 -16.465 0.984 1.00 1.15 H new ATOM 0 HG SER A 28 6.431 -14.959 2.743 1.00 1.64 H new ATOM 418 N LEU A 29 3.031 -14.345 1.085 1.00 0.78 N ATOM 419 CA LEU A 29 1.774 -13.846 1.632 1.00 0.78 C ATOM 420 C LEU A 29 0.651 -13.954 0.606 1.00 0.74 C ATOM 421 O LEU A 29 -0.524 -14.035 0.964 1.00 0.82 O ATOM 422 CB LEU A 29 1.934 -12.394 2.084 1.00 0.86 C ATOM 423 CG LEU A 29 2.970 -12.170 3.186 1.00 1.06 C ATOM 424 CD1 LEU A 29 3.047 -10.697 3.552 1.00 1.64 C ATOM 425 CD2 LEU A 29 2.633 -13.008 4.410 1.00 1.42 C ATOM 0 H LEU A 29 3.739 -13.627 0.935 1.00 0.78 H new ATOM 0 HA LEU A 29 1.511 -14.460 2.493 1.00 0.78 H new ATOM 0 HB2 LEU A 29 2.208 -11.789 1.220 1.00 0.86 H new ATOM 0 HB3 LEU A 29 0.968 -12.030 2.435 1.00 0.86 H new ATOM 0 HG LEU A 29 3.945 -12.482 2.813 1.00 1.06 H new ATOM 0 HD11 LEU A 29 3.789 -10.556 4.338 1.00 1.64 H new ATOM 0 HD12 LEU A 29 3.334 -10.118 2.674 1.00 1.64 H new ATOM 0 HD13 LEU A 29 2.074 -10.359 3.907 1.00 1.64 H new ATOM 0 HD21 LEU A 29 3.380 -12.837 5.185 1.00 1.42 H new ATOM 0 HD22 LEU A 29 1.650 -12.725 4.785 1.00 1.42 H new ATOM 0 HD23 LEU A 29 2.627 -14.064 4.138 1.00 1.42 H new ATOM 436 N GLY A 30 1.018 -13.952 -0.670 1.00 0.68 N ATOM 437 CA GLY A 30 0.030 -14.050 -1.727 1.00 0.73 C ATOM 438 C GLY A 30 -0.369 -12.698 -2.287 1.00 0.71 C ATOM 439 O GLY A 30 -1.391 -12.577 -2.963 1.00 0.82 O ATOM 0 H GLY A 30 1.984 -13.884 -0.992 1.00 0.68 H new ATOM 0 HA2 GLY A 30 0.426 -14.669 -2.532 1.00 0.73 H new ATOM 0 HA3 GLY A 30 -0.857 -14.555 -1.344 1.00 0.73 H new ATOM 443 N MET A 31 0.434 -11.676 -2.006 1.00 0.63 N ATOM 444 CA MET A 31 0.156 -10.333 -2.489 1.00 0.66 C ATOM 445 C MET A 31 1.068 -9.976 -3.657 1.00 0.56 C ATOM 446 O MET A 31 2.250 -9.683 -3.472 1.00 0.54 O ATOM 447 CB MET A 31 0.328 -9.315 -1.360 1.00 0.74 C ATOM 448 CG MET A 31 1.640 -9.457 -0.606 1.00 0.94 C ATOM 449 SD MET A 31 1.813 -8.240 0.715 1.00 1.95 S ATOM 450 CE MET A 31 1.798 -6.715 -0.224 1.00 2.55 C ATOM 0 H MET A 31 1.283 -11.755 -1.446 1.00 0.63 H new ATOM 0 HA MET A 31 -0.877 -10.306 -2.837 1.00 0.66 H new ATOM 0 HB2 MET A 31 0.265 -8.310 -1.776 1.00 0.74 H new ATOM 0 HB3 MET A 31 -0.498 -9.421 -0.657 1.00 0.74 H new ATOM 0 HG2 MET A 31 1.706 -10.459 -0.183 1.00 0.94 H new ATOM 0 HG3 MET A 31 2.470 -9.351 -1.304 1.00 0.94 H new ATOM 0 HE1 MET A 31 2.107 -5.890 0.417 1.00 2.55 H new ATOM 0 HE2 MET A 31 2.486 -6.799 -1.065 1.00 2.55 H new ATOM 0 HE3 MET A 31 0.791 -6.527 -0.597 1.00 2.55 H new ATOM 458 N LEU A 32 0.511 -10.009 -4.863 1.00 0.56 N ATOM 459 CA LEU A 32 1.267 -9.689 -6.067 1.00 0.49 C ATOM 460 C LEU A 32 0.884 -8.305 -6.585 1.00 0.44 C ATOM 461 O LEU A 32 -0.182 -7.787 -6.253 1.00 0.45 O ATOM 462 CB LEU A 32 1.015 -10.742 -7.149 1.00 0.52 C ATOM 463 CG LEU A 32 1.538 -12.145 -6.831 1.00 0.59 C ATOM 464 CD1 LEU A 32 0.816 -12.731 -5.628 1.00 0.69 C ATOM 465 CD2 LEU A 32 1.384 -13.055 -8.041 1.00 0.66 C ATOM 0 H LEU A 32 -0.464 -10.255 -5.032 1.00 0.56 H new ATOM 0 HA LEU A 32 2.328 -9.688 -5.817 1.00 0.49 H new ATOM 0 HB2 LEU A 32 -0.058 -10.804 -7.329 1.00 0.52 H new ATOM 0 HB3 LEU A 32 1.475 -10.403 -8.077 1.00 0.52 H new ATOM 0 HG LEU A 32 2.597 -12.068 -6.587 1.00 0.59 H new ATOM 0 HD11 LEU A 32 1.204 -13.728 -5.421 1.00 0.69 H new ATOM 0 HD12 LEU A 32 0.977 -12.091 -4.760 1.00 0.69 H new ATOM 0 HD13 LEU A 32 -0.251 -12.794 -5.839 1.00 0.69 H new ATOM 0 HD21 LEU A 32 1.760 -14.049 -7.799 1.00 0.66 H new ATOM 0 HD22 LEU A 32 0.331 -13.122 -8.314 1.00 0.66 H new ATOM 0 HD23 LEU A 32 1.950 -12.646 -8.878 1.00 0.66 H new ATOM 476 N PRO A 33 1.747 -7.688 -7.410 1.00 0.41 N ATOM 477 CA PRO A 33 1.488 -6.363 -7.970 1.00 0.40 C ATOM 478 C PRO A 33 0.041 -6.205 -8.429 1.00 0.38 C ATOM 479 O PRO A 33 -0.377 -6.800 -9.421 1.00 0.51 O ATOM 480 CB PRO A 33 2.445 -6.302 -9.155 1.00 0.43 C ATOM 481 CG PRO A 33 3.606 -7.132 -8.729 1.00 0.45 C ATOM 482 CD PRO A 33 3.042 -8.234 -7.863 1.00 0.43 C ATOM 0 HA PRO A 33 1.638 -5.565 -7.243 1.00 0.40 H new ATOM 0 HB2 PRO A 33 1.984 -6.697 -10.060 1.00 0.43 H new ATOM 0 HB3 PRO A 33 2.746 -5.277 -9.372 1.00 0.43 H new ATOM 0 HG2 PRO A 33 4.127 -7.544 -9.593 1.00 0.45 H new ATOM 0 HG3 PRO A 33 4.330 -6.534 -8.175 1.00 0.45 H new ATOM 0 HD2 PRO A 33 2.913 -9.159 -8.424 1.00 0.43 H new ATOM 0 HD3 PRO A 33 3.698 -8.460 -7.023 1.00 0.43 H new ATOM 487 N GLY A 34 -0.711 -5.397 -7.695 1.00 0.34 N ATOM 488 CA GLY A 34 -2.106 -5.175 -8.021 1.00 0.33 C ATOM 489 C GLY A 34 -3.029 -5.577 -6.888 1.00 0.31 C ATOM 490 O GLY A 34 -4.158 -6.012 -7.119 1.00 0.40 O ATOM 0 H GLY A 34 -0.378 -4.889 -6.876 1.00 0.34 H new ATOM 0 HA2 GLY A 34 -2.259 -4.122 -8.256 1.00 0.33 H new ATOM 0 HA3 GLY A 34 -2.363 -5.742 -8.916 1.00 0.33 H new ATOM 494 N SER A 35 -2.547 -5.432 -5.656 1.00 0.28 N ATOM 495 CA SER A 35 -3.332 -5.785 -4.479 1.00 0.28 C ATOM 496 C SER A 35 -3.921 -4.535 -3.833 1.00 0.28 C ATOM 497 O SER A 35 -3.622 -3.415 -4.247 1.00 0.37 O ATOM 498 CB SER A 35 -2.469 -6.543 -3.466 1.00 0.31 C ATOM 499 OG SER A 35 -3.220 -6.896 -2.317 1.00 0.62 O ATOM 0 H SER A 35 -1.616 -5.072 -5.448 1.00 0.28 H new ATOM 0 HA SER A 35 -4.150 -6.432 -4.796 1.00 0.28 H new ATOM 0 HB2 SER A 35 -2.064 -7.443 -3.930 1.00 0.31 H new ATOM 0 HB3 SER A 35 -1.620 -5.926 -3.173 1.00 0.31 H new ATOM 0 HG SER A 35 -2.646 -7.380 -1.687 1.00 0.62 H new ATOM 504 N SER A 36 -4.757 -4.729 -2.819 1.00 0.25 N ATOM 505 CA SER A 36 -5.385 -3.610 -2.127 1.00 0.25 C ATOM 506 C SER A 36 -5.012 -3.601 -0.647 1.00 0.23 C ATOM 507 O SER A 36 -4.887 -4.653 -0.020 1.00 0.28 O ATOM 508 CB SER A 36 -6.905 -3.678 -2.279 1.00 0.30 C ATOM 509 OG SER A 36 -7.419 -4.886 -1.746 1.00 1.30 O ATOM 0 H SER A 36 -5.015 -5.648 -2.459 1.00 0.25 H new ATOM 0 HA SER A 36 -5.020 -2.688 -2.580 1.00 0.25 H new ATOM 0 HB2 SER A 36 -7.362 -2.829 -1.771 1.00 0.30 H new ATOM 0 HB3 SER A 36 -7.172 -3.600 -3.333 1.00 0.30 H new ATOM 0 HG SER A 36 -8.393 -4.903 -1.854 1.00 1.30 H new ATOM 514 N PHE A 37 -4.835 -2.405 -0.095 1.00 0.22 N ATOM 515 CA PHE A 37 -4.478 -2.257 1.310 1.00 0.23 C ATOM 516 C PHE A 37 -5.020 -0.947 1.872 1.00 0.23 C ATOM 517 O PHE A 37 -5.591 -0.136 1.141 1.00 0.33 O ATOM 518 CB PHE A 37 -2.960 -2.310 1.483 1.00 0.25 C ATOM 519 CG PHE A 37 -2.245 -1.134 0.884 1.00 0.26 C ATOM 520 CD1 PHE A 37 -2.282 -0.908 -0.483 1.00 0.32 C ATOM 521 CD2 PHE A 37 -1.540 -0.249 1.686 1.00 0.27 C ATOM 522 CE1 PHE A 37 -1.627 0.174 -1.039 1.00 0.36 C ATOM 523 CE2 PHE A 37 -0.885 0.836 1.136 1.00 0.30 C ATOM 524 CZ PHE A 37 -0.914 1.041 -0.224 1.00 0.33 C ATOM 0 H PHE A 37 -4.933 -1.524 -0.600 1.00 0.22 H new ATOM 0 HA PHE A 37 -4.927 -3.083 1.862 1.00 0.23 H new ATOM 0 HB2 PHE A 37 -2.726 -2.364 2.546 1.00 0.25 H new ATOM 0 HB3 PHE A 37 -2.583 -3.225 1.027 1.00 0.25 H new ATOM 0 HD1 PHE A 37 -2.829 -1.586 -1.121 1.00 0.32 H new ATOM 0 HD2 PHE A 37 -1.503 -0.410 2.753 1.00 0.27 H new ATOM 0 HE1 PHE A 37 -1.670 0.344 -2.105 1.00 0.36 H new ATOM 0 HE2 PHE A 37 -0.350 1.524 1.774 1.00 0.30 H new ATOM 0 HZ PHE A 37 -0.382 1.876 -0.657 1.00 0.33 H new ATOM 533 N HIS A 38 -4.839 -0.745 3.173 1.00 0.21 N ATOM 534 CA HIS A 38 -5.315 0.465 3.832 1.00 0.24 C ATOM 535 C HIS A 38 -4.215 1.093 4.682 1.00 0.24 C ATOM 536 O HIS A 38 -3.589 0.418 5.501 1.00 0.40 O ATOM 537 CB HIS A 38 -6.533 0.150 4.702 1.00 0.28 C ATOM 538 CG HIS A 38 -7.153 1.362 5.325 1.00 1.17 C ATOM 539 ND1 HIS A 38 -7.039 1.661 6.666 1.00 2.13 N ATOM 540 CD2 HIS A 38 -7.901 2.353 4.783 1.00 1.98 C ATOM 541 CE1 HIS A 38 -7.690 2.782 6.923 1.00 2.94 C ATOM 542 NE2 HIS A 38 -8.221 3.223 5.796 1.00 2.82 N ATOM 0 H HIS A 38 -4.366 -1.404 3.792 1.00 0.21 H new ATOM 0 HA HIS A 38 -5.603 1.179 3.061 1.00 0.24 H new ATOM 0 HB2 HIS A 38 -7.281 -0.359 4.095 1.00 0.28 H new ATOM 0 HB3 HIS A 38 -6.237 -0.542 5.490 1.00 0.28 H new ATOM 0 HD1 HIS A 38 -6.531 1.104 7.353 1.00 2.13 H new ATOM 0 HD2 HIS A 38 -8.192 2.442 3.747 1.00 1.98 H new ATOM 0 HE1 HIS A 38 -7.774 3.257 7.889 1.00 2.94 H new ATOM 550 N VAL A 39 -3.987 2.387 4.486 1.00 0.27 N ATOM 551 CA VAL A 39 -2.961 3.106 5.233 1.00 0.27 C ATOM 552 C VAL A 39 -3.311 3.182 6.716 1.00 0.28 C ATOM 553 O VAL A 39 -4.470 3.382 7.081 1.00 0.40 O ATOM 554 CB VAL A 39 -2.766 4.534 4.690 1.00 0.39 C ATOM 555 CG1 VAL A 39 -1.680 5.259 5.469 1.00 1.28 C ATOM 556 CG2 VAL A 39 -2.437 4.501 3.205 1.00 0.88 C ATOM 0 H VAL A 39 -4.499 2.960 3.816 1.00 0.27 H new ATOM 0 HA VAL A 39 -2.033 2.549 5.109 1.00 0.27 H new ATOM 0 HB VAL A 39 -3.699 5.082 4.819 1.00 0.39 H new ATOM 0 HG11 VAL A 39 -1.557 6.266 5.070 1.00 1.28 H new ATOM 0 HG12 VAL A 39 -1.963 5.317 6.520 1.00 1.28 H new ATOM 0 HG13 VAL A 39 -0.740 4.715 5.376 1.00 1.28 H new ATOM 0 HG21 VAL A 39 -2.303 5.519 2.839 1.00 0.88 H new ATOM 0 HG22 VAL A 39 -1.519 3.935 3.048 1.00 0.88 H new ATOM 0 HG23 VAL A 39 -3.254 4.025 2.662 1.00 0.88 H new ATOM 566 N VAL A 40 -2.302 3.023 7.566 1.00 0.24 N ATOM 567 CA VAL A 40 -2.505 3.075 9.010 1.00 0.34 C ATOM 568 C VAL A 40 -2.130 4.444 9.569 1.00 0.37 C ATOM 569 O VAL A 40 -2.762 4.935 10.505 1.00 0.54 O ATOM 570 CB VAL A 40 -1.682 1.990 9.730 1.00 0.41 C ATOM 571 CG1 VAL A 40 -1.904 2.056 11.233 1.00 0.54 C ATOM 572 CG2 VAL A 40 -2.034 0.612 9.192 1.00 0.43 C ATOM 0 H VAL A 40 -1.337 2.857 7.281 1.00 0.24 H new ATOM 0 HA VAL A 40 -3.565 2.894 9.190 1.00 0.34 H new ATOM 0 HB VAL A 40 -0.625 2.174 9.536 1.00 0.41 H new ATOM 0 HG11 VAL A 40 -1.314 1.281 11.722 1.00 0.54 H new ATOM 0 HG12 VAL A 40 -1.597 3.034 11.603 1.00 0.54 H new ATOM 0 HG13 VAL A 40 -2.960 1.900 11.452 1.00 0.54 H new ATOM 0 HG21 VAL A 40 -1.444 -0.143 9.711 1.00 0.43 H new ATOM 0 HG22 VAL A 40 -3.094 0.418 9.354 1.00 0.43 H new ATOM 0 HG23 VAL A 40 -1.817 0.572 8.125 1.00 0.43 H new ATOM 582 N ARG A 41 -1.100 5.055 8.993 1.00 0.27 N ATOM 583 CA ARG A 41 -0.644 6.366 9.442 1.00 0.31 C ATOM 584 C ARG A 41 0.543 6.848 8.613 1.00 0.31 C ATOM 585 O ARG A 41 1.436 6.070 8.275 1.00 0.40 O ATOM 586 CB ARG A 41 -0.259 6.313 10.921 1.00 0.40 C ATOM 587 CG ARG A 41 0.774 5.245 11.240 1.00 0.47 C ATOM 588 CD ARG A 41 1.203 5.299 12.697 1.00 0.57 C ATOM 589 NE ARG A 41 0.069 5.177 13.608 1.00 1.37 N ATOM 590 CZ ARG A 41 0.173 5.269 14.930 1.00 1.62 C ATOM 591 NH1 ARG A 41 1.356 5.486 15.490 1.00 0.94 N ATOM 592 NH2 ARG A 41 -0.905 5.146 15.692 1.00 2.80 N ATOM 0 H ARG A 41 -0.566 4.665 8.216 1.00 0.27 H new ATOM 0 HA ARG A 41 -1.464 7.072 9.309 1.00 0.31 H new ATOM 0 HB2 ARG A 41 0.130 7.286 11.222 1.00 0.40 H new ATOM 0 HB3 ARG A 41 -1.154 6.130 11.515 1.00 0.40 H new ATOM 0 HG2 ARG A 41 0.361 4.261 11.018 1.00 0.47 H new ATOM 0 HG3 ARG A 41 1.645 5.377 10.598 1.00 0.47 H new ATOM 0 HD2 ARG A 41 1.914 4.497 12.895 1.00 0.57 H new ATOM 0 HD3 ARG A 41 1.721 6.239 12.887 1.00 0.57 H new ATOM 0 HE ARG A 41 -0.855 5.012 13.208 1.00 1.37 H new ATOM 0 HH11 ARG A 41 2.187 5.582 14.906 1.00 0.94 H new ATOM 0 HH12 ARG A 41 1.435 5.556 16.505 1.00 0.94 H new ATOM 0 HH21 ARG A 41 -1.816 4.980 15.264 1.00 2.80 H new ATOM 0 HH22 ARG A 41 -0.823 5.217 16.706 1.00 2.80 H new ATOM 603 N VAL A 42 0.547 8.139 8.291 1.00 0.33 N ATOM 604 CA VAL A 42 1.624 8.726 7.502 1.00 0.39 C ATOM 605 C VAL A 42 1.883 10.171 7.914 1.00 0.43 C ATOM 606 O VAL A 42 1.028 10.815 8.523 1.00 0.49 O ATOM 607 CB VAL A 42 1.299 8.684 5.999 1.00 0.52 C ATOM 608 CG1 VAL A 42 2.511 9.099 5.182 1.00 0.97 C ATOM 609 CG2 VAL A 42 0.825 7.300 5.593 1.00 1.20 C ATOM 0 H VAL A 42 -0.183 8.797 8.564 1.00 0.33 H new ATOM 0 HA VAL A 42 2.518 8.132 7.692 1.00 0.39 H new ATOM 0 HB VAL A 42 0.493 9.391 5.800 1.00 0.52 H new ATOM 0 HG11 VAL A 42 2.264 9.064 4.121 1.00 0.97 H new ATOM 0 HG12 VAL A 42 2.803 10.114 5.453 1.00 0.97 H new ATOM 0 HG13 VAL A 42 3.337 8.418 5.385 1.00 0.97 H new ATOM 0 HG21 VAL A 42 0.600 7.291 4.526 1.00 1.20 H new ATOM 0 HG22 VAL A 42 1.607 6.571 5.805 1.00 1.20 H new ATOM 0 HG23 VAL A 42 -0.073 7.043 6.155 1.00 1.20 H new ATOM 619 N ALA A 43 3.065 10.676 7.577 1.00 0.47 N ATOM 620 CA ALA A 43 3.433 12.046 7.910 1.00 0.55 C ATOM 621 C ALA A 43 3.818 12.827 6.652 1.00 0.69 C ATOM 622 O ALA A 43 4.602 12.346 5.836 1.00 0.81 O ATOM 623 CB ALA A 43 4.579 12.056 8.910 1.00 0.55 C ATOM 0 H ALA A 43 3.784 10.157 7.073 1.00 0.47 H new ATOM 0 HA ALA A 43 2.568 12.532 8.362 1.00 0.55 H new ATOM 0 HB1 ALA A 43 4.844 13.086 9.150 1.00 0.55 H new ATOM 0 HB2 ALA A 43 4.273 11.539 9.819 1.00 0.55 H new ATOM 0 HB3 ALA A 43 5.443 11.551 8.478 1.00 0.55 H new ATOM 629 N PRO A 44 3.272 14.045 6.479 1.00 0.83 N ATOM 630 CA PRO A 44 3.567 14.880 5.309 1.00 1.00 C ATOM 631 C PRO A 44 5.058 15.165 5.156 1.00 0.98 C ATOM 632 O PRO A 44 5.527 15.498 4.067 1.00 1.15 O ATOM 633 CB PRO A 44 2.808 16.181 5.588 1.00 1.14 C ATOM 634 CG PRO A 44 1.747 15.809 6.565 1.00 1.34 C ATOM 635 CD PRO A 44 2.326 14.701 7.400 1.00 1.00 C ATOM 0 HA PRO A 44 3.271 14.388 4.383 1.00 1.00 H new ATOM 0 HB2 PRO A 44 3.470 16.944 5.997 1.00 1.14 H new ATOM 0 HB3 PRO A 44 2.377 16.590 4.674 1.00 1.14 H new ATOM 0 HG2 PRO A 44 1.471 16.662 7.185 1.00 1.34 H new ATOM 0 HG3 PRO A 44 0.842 15.481 6.053 1.00 1.34 H new ATOM 0 HD2 PRO A 44 2.829 15.086 8.287 1.00 1.00 H new ATOM 0 HD3 PRO A 44 1.555 14.011 7.744 1.00 1.00 H new ATOM 640 N LEU A 45 5.799 15.031 6.250 1.00 0.85 N ATOM 641 CA LEU A 45 7.236 15.281 6.233 1.00 0.90 C ATOM 642 C LEU A 45 8.013 14.013 5.897 1.00 0.91 C ATOM 643 O LEU A 45 8.648 13.923 4.846 1.00 1.23 O ATOM 644 CB LEU A 45 7.695 15.827 7.588 1.00 0.90 C ATOM 645 CG LEU A 45 7.159 17.214 7.946 1.00 1.76 C ATOM 646 CD1 LEU A 45 5.639 17.206 7.997 1.00 2.51 C ATOM 647 CD2 LEU A 45 7.736 17.679 9.276 1.00 2.25 C ATOM 0 H LEU A 45 5.430 14.751 7.159 1.00 0.85 H new ATOM 0 HA LEU A 45 7.437 16.021 5.459 1.00 0.90 H new ATOM 0 HB2 LEU A 45 7.392 15.126 8.366 1.00 0.90 H new ATOM 0 HB3 LEU A 45 8.784 15.862 7.597 1.00 0.90 H new ATOM 0 HG LEU A 45 7.470 17.913 7.170 1.00 1.76 H new ATOM 0 HD11 LEU A 45 5.278 18.202 8.253 1.00 2.51 H new ATOM 0 HD12 LEU A 45 5.244 16.916 7.023 1.00 2.51 H new ATOM 0 HD13 LEU A 45 5.304 16.494 8.751 1.00 2.51 H new ATOM 0 HD21 LEU A 45 7.345 18.668 9.517 1.00 2.25 H new ATOM 0 HD22 LEU A 45 7.454 16.977 10.060 1.00 2.25 H new ATOM 0 HD23 LEU A 45 8.823 17.726 9.205 1.00 2.25 H new ATOM 658 N GLY A 46 7.957 13.035 6.794 1.00 0.72 N ATOM 659 CA GLY A 46 8.666 11.788 6.577 1.00 0.72 C ATOM 660 C GLY A 46 8.653 10.900 7.803 1.00 0.66 C ATOM 661 O GLY A 46 9.354 11.167 8.780 1.00 0.77 O ATOM 0 H GLY A 46 7.433 13.084 7.668 1.00 0.72 H new ATOM 0 HA2 GLY A 46 8.213 11.256 5.741 1.00 0.72 H new ATOM 0 HA3 GLY A 46 9.697 12.003 6.297 1.00 0.72 H new ATOM 665 N ASP A 47 7.852 9.840 7.756 1.00 0.53 N ATOM 666 CA ASP A 47 7.743 8.914 8.876 1.00 0.49 C ATOM 667 C ASP A 47 7.463 7.495 8.389 1.00 0.46 C ATOM 668 O ASP A 47 7.213 7.278 7.203 1.00 0.46 O ATOM 669 CB ASP A 47 6.640 9.381 9.831 1.00 0.45 C ATOM 670 CG ASP A 47 7.058 10.588 10.645 1.00 0.78 C ATOM 671 OD1 ASP A 47 6.940 11.720 10.132 1.00 0.94 O ATOM 672 OD2 ASP A 47 7.502 10.403 11.798 1.00 1.07 O ATOM 0 H ASP A 47 7.269 9.602 6.954 1.00 0.53 H new ATOM 0 HA ASP A 47 8.694 8.902 9.409 1.00 0.49 H new ATOM 0 HB2 ASP A 47 5.745 9.624 9.258 1.00 0.45 H new ATOM 0 HB3 ASP A 47 6.376 8.565 10.504 1.00 0.45 H new ATOM 676 N PRO A 48 7.499 6.510 9.302 1.00 0.47 N ATOM 677 CA PRO A 48 7.246 5.114 8.969 1.00 0.47 C ATOM 678 C PRO A 48 5.756 4.804 8.961 1.00 0.37 C ATOM 679 O PRO A 48 5.074 4.945 9.975 1.00 0.38 O ATOM 680 CB PRO A 48 7.949 4.334 10.093 1.00 0.56 C ATOM 681 CG PRO A 48 8.513 5.361 11.030 1.00 0.61 C ATOM 682 CD PRO A 48 7.823 6.659 10.721 1.00 0.53 C ATOM 0 HA PRO A 48 7.609 4.856 7.974 1.00 0.47 H new ATOM 0 HB2 PRO A 48 7.247 3.680 10.610 1.00 0.56 H new ATOM 0 HB3 PRO A 48 8.739 3.699 9.691 1.00 0.56 H new ATOM 0 HG2 PRO A 48 8.344 5.071 12.067 1.00 0.61 H new ATOM 0 HG3 PRO A 48 9.591 5.455 10.896 1.00 0.61 H new ATOM 0 HD2 PRO A 48 6.930 6.800 11.329 1.00 0.53 H new ATOM 0 HD3 PRO A 48 8.470 7.517 10.902 1.00 0.53 H new ATOM 687 N VAL A 49 5.264 4.378 7.806 1.00 0.32 N ATOM 688 CA VAL A 49 3.853 4.058 7.644 1.00 0.26 C ATOM 689 C VAL A 49 3.641 2.549 7.565 1.00 0.28 C ATOM 690 O VAL A 49 4.494 1.815 7.068 1.00 0.39 O ATOM 691 CB VAL A 49 3.279 4.745 6.380 1.00 0.27 C ATOM 692 CG1 VAL A 49 4.232 4.576 5.208 1.00 0.35 C ATOM 693 CG2 VAL A 49 1.890 4.214 6.033 1.00 0.31 C ATOM 0 H VAL A 49 5.824 4.246 6.964 1.00 0.32 H new ATOM 0 HA VAL A 49 3.322 4.434 8.518 1.00 0.26 H new ATOM 0 HB VAL A 49 3.175 5.809 6.595 1.00 0.27 H new ATOM 0 HG11 VAL A 49 3.815 5.064 4.327 1.00 0.35 H new ATOM 0 HG12 VAL A 49 5.193 5.028 5.453 1.00 0.35 H new ATOM 0 HG13 VAL A 49 4.372 3.515 5.003 1.00 0.35 H new ATOM 0 HG21 VAL A 49 1.520 4.719 5.141 1.00 0.31 H new ATOM 0 HG22 VAL A 49 1.947 3.142 5.846 1.00 0.31 H new ATOM 0 HG23 VAL A 49 1.211 4.401 6.864 1.00 0.31 H new ATOM 703 N HIS A 50 2.493 2.101 8.057 1.00 0.29 N ATOM 704 CA HIS A 50 2.154 0.684 8.051 1.00 0.31 C ATOM 705 C HIS A 50 0.982 0.413 7.114 1.00 0.29 C ATOM 706 O HIS A 50 -0.004 1.149 7.110 1.00 0.31 O ATOM 707 CB HIS A 50 1.808 0.217 9.466 1.00 0.34 C ATOM 708 CG HIS A 50 2.913 0.423 10.454 1.00 0.37 C ATOM 709 ND1 HIS A 50 3.642 -0.616 10.998 1.00 1.13 N ATOM 710 CD2 HIS A 50 3.413 1.556 11.001 1.00 1.08 C ATOM 711 CE1 HIS A 50 4.540 -0.130 11.836 1.00 0.85 C ATOM 712 NE2 HIS A 50 4.424 1.185 11.855 1.00 0.68 N ATOM 0 H HIS A 50 1.778 2.702 8.467 1.00 0.29 H new ATOM 0 HA HIS A 50 3.020 0.128 7.693 1.00 0.31 H new ATOM 0 HB2 HIS A 50 0.922 0.751 9.809 1.00 0.34 H new ATOM 0 HB3 HIS A 50 1.551 -0.842 9.437 1.00 0.34 H new ATOM 0 HD2 HIS A 50 3.079 2.564 10.803 1.00 1.08 H new ATOM 0 HE1 HIS A 50 5.249 -0.710 12.408 1.00 0.85 H new ATOM 0 HE2 HIS A 50 4.992 1.822 12.413 1.00 0.68 H new ATOM 720 N ILE A 51 1.097 -0.647 6.322 1.00 0.32 N ATOM 721 CA ILE A 51 0.047 -1.014 5.381 1.00 0.32 C ATOM 722 C ILE A 51 -0.836 -2.118 5.946 1.00 0.32 C ATOM 723 O ILE A 51 -0.365 -2.993 6.673 1.00 0.31 O ATOM 724 CB ILE A 51 0.633 -1.482 4.036 1.00 0.34 C ATOM 725 CG1 ILE A 51 1.526 -2.707 4.243 1.00 0.34 C ATOM 726 CG2 ILE A 51 1.411 -0.355 3.377 1.00 0.36 C ATOM 727 CD1 ILE A 51 2.010 -3.325 2.949 1.00 0.36 C ATOM 0 H ILE A 51 1.907 -1.267 6.313 1.00 0.32 H new ATOM 0 HA ILE A 51 -0.553 -0.119 5.216 1.00 0.32 H new ATOM 0 HB ILE A 51 -0.188 -1.763 3.376 1.00 0.34 H new ATOM 0 HG12 ILE A 51 2.388 -2.421 4.845 1.00 0.34 H new ATOM 0 HG13 ILE A 51 0.975 -3.457 4.811 1.00 0.34 H new ATOM 0 HG21 ILE A 51 1.819 -0.701 2.427 1.00 0.36 H new ATOM 0 HG22 ILE A 51 0.747 0.491 3.200 1.00 0.36 H new ATOM 0 HG23 ILE A 51 2.226 -0.045 4.031 1.00 0.36 H new ATOM 0 HD11 ILE A 51 2.638 -4.188 3.170 1.00 0.36 H new ATOM 0 HD12 ILE A 51 1.153 -3.642 2.354 1.00 0.36 H new ATOM 0 HD13 ILE A 51 2.588 -2.590 2.389 1.00 0.36 H new ATOM 738 N GLU A 52 -2.119 -2.071 5.609 1.00 0.36 N ATOM 739 CA GLU A 52 -3.072 -3.066 6.081 1.00 0.39 C ATOM 740 C GLU A 52 -3.515 -3.975 4.938 1.00 0.42 C ATOM 741 O GLU A 52 -4.361 -3.599 4.126 1.00 0.43 O ATOM 742 CB GLU A 52 -4.286 -2.377 6.707 1.00 0.45 C ATOM 743 CG GLU A 52 -5.280 -3.338 7.336 1.00 1.01 C ATOM 744 CD GLU A 52 -6.483 -2.627 7.925 1.00 1.46 C ATOM 745 OE1 GLU A 52 -6.403 -2.197 9.095 1.00 2.13 O ATOM 746 OE2 GLU A 52 -7.504 -2.502 7.218 1.00 1.91 O ATOM 0 H GLU A 52 -2.524 -1.352 5.009 1.00 0.36 H new ATOM 0 HA GLU A 52 -2.582 -3.679 6.838 1.00 0.39 H new ATOM 0 HB2 GLU A 52 -3.942 -1.676 7.467 1.00 0.45 H new ATOM 0 HB3 GLU A 52 -4.795 -1.792 5.941 1.00 0.45 H new ATOM 0 HG2 GLU A 52 -5.616 -4.052 6.584 1.00 1.01 H new ATOM 0 HG3 GLU A 52 -4.782 -3.911 8.118 1.00 1.01 H new ATOM 751 N THR A 53 -2.933 -5.171 4.880 1.00 0.52 N ATOM 752 CA THR A 53 -3.267 -6.132 3.834 1.00 0.58 C ATOM 753 C THR A 53 -4.166 -7.241 4.371 1.00 0.61 C ATOM 754 O THR A 53 -4.623 -7.186 5.513 1.00 0.60 O ATOM 755 CB THR A 53 -2.001 -6.759 3.221 1.00 0.59 C ATOM 756 OG1 THR A 53 -1.312 -7.540 4.204 1.00 0.55 O ATOM 757 CG2 THR A 53 -1.070 -5.684 2.681 1.00 0.64 C ATOM 0 H THR A 53 -2.230 -5.496 5.544 1.00 0.52 H new ATOM 0 HA THR A 53 -3.800 -5.582 3.059 1.00 0.58 H new ATOM 0 HB THR A 53 -2.308 -7.402 2.396 1.00 0.59 H new ATOM 0 HG1 THR A 53 -1.037 -6.963 4.947 1.00 0.55 H new ATOM 0 HG21 THR A 53 -0.183 -6.152 2.253 1.00 0.64 H new ATOM 0 HG22 THR A 53 -1.585 -5.110 1.910 1.00 0.64 H new ATOM 0 HG23 THR A 53 -0.774 -5.018 3.492 1.00 0.64 H new ATOM 765 N ARG A 54 -4.417 -8.247 3.540 1.00 0.68 N ATOM 766 CA ARG A 54 -5.266 -9.372 3.921 1.00 0.73 C ATOM 767 C ARG A 54 -4.834 -9.973 5.257 1.00 0.67 C ATOM 768 O ARG A 54 -3.904 -10.776 5.313 1.00 0.69 O ATOM 769 CB ARG A 54 -5.239 -10.450 2.837 1.00 0.84 C ATOM 770 CG ARG A 54 -5.821 -9.995 1.509 1.00 1.47 C ATOM 771 CD ARG A 54 -7.273 -9.570 1.657 1.00 1.53 C ATOM 772 NE ARG A 54 -7.862 -9.182 0.379 1.00 2.10 N ATOM 773 CZ ARG A 54 -8.995 -8.498 0.267 1.00 2.32 C ATOM 774 NH1 ARG A 54 -9.654 -8.120 1.356 1.00 1.97 N ATOM 775 NH2 ARG A 54 -9.469 -8.188 -0.931 1.00 3.04 N ATOM 0 H ARG A 54 -4.043 -8.307 2.593 1.00 0.68 H new ATOM 0 HA ARG A 54 -6.282 -8.994 4.031 1.00 0.73 H new ATOM 0 HB2 ARG A 54 -4.209 -10.771 2.681 1.00 0.84 H new ATOM 0 HB3 ARG A 54 -5.794 -11.320 3.188 1.00 0.84 H new ATOM 0 HG2 ARG A 54 -5.235 -9.163 1.119 1.00 1.47 H new ATOM 0 HG3 ARG A 54 -5.749 -10.804 0.782 1.00 1.47 H new ATOM 0 HD2 ARG A 54 -7.849 -10.389 2.088 1.00 1.53 H new ATOM 0 HD3 ARG A 54 -7.337 -8.735 2.354 1.00 1.53 H new ATOM 0 HE ARG A 54 -7.376 -9.451 -0.476 1.00 2.10 H new ATOM 0 HH11 ARG A 54 -9.290 -8.355 2.280 1.00 1.97 H new ATOM 0 HH12 ARG A 54 -10.524 -7.595 1.269 1.00 1.97 H new ATOM 0 HH21 ARG A 54 -8.964 -8.475 -1.769 1.00 3.04 H new ATOM 0 HH22 ARG A 54 -10.339 -7.663 -1.015 1.00 3.04 H new ATOM 786 N ARG A 55 -5.518 -9.578 6.326 1.00 0.66 N ATOM 787 CA ARG A 55 -5.224 -10.083 7.661 1.00 0.66 C ATOM 788 C ARG A 55 -3.732 -10.015 7.974 1.00 0.62 C ATOM 789 O ARG A 55 -3.212 -10.830 8.736 1.00 0.70 O ATOM 790 CB ARG A 55 -5.721 -11.522 7.798 1.00 0.73 C ATOM 791 CG ARG A 55 -7.215 -11.674 7.565 1.00 1.06 C ATOM 792 CD ARG A 55 -7.659 -13.121 7.704 1.00 1.67 C ATOM 793 NE ARG A 55 -7.479 -13.622 9.064 1.00 2.43 N ATOM 794 CZ ARG A 55 -7.783 -14.861 9.438 1.00 3.17 C ATOM 795 NH1 ARG A 55 -8.276 -15.719 8.556 1.00 3.34 N ATOM 796 NH2 ARG A 55 -7.592 -15.241 10.693 1.00 4.11 N ATOM 0 H ARG A 55 -6.284 -8.906 6.292 1.00 0.66 H new ATOM 0 HA ARG A 55 -5.744 -9.448 8.378 1.00 0.66 H new ATOM 0 HB2 ARG A 55 -5.185 -12.152 7.088 1.00 0.73 H new ATOM 0 HB3 ARG A 55 -5.478 -11.888 8.796 1.00 0.73 H new ATOM 0 HG2 ARG A 55 -7.760 -11.056 8.278 1.00 1.06 H new ATOM 0 HG3 ARG A 55 -7.467 -11.309 6.569 1.00 1.06 H new ATOM 0 HD2 ARG A 55 -8.709 -13.206 7.422 1.00 1.67 H new ATOM 0 HD3 ARG A 55 -7.091 -13.742 7.011 1.00 1.67 H new ATOM 0 HE ARG A 55 -7.099 -12.986 9.765 1.00 2.43 H new ATOM 0 HH11 ARG A 55 -8.422 -15.429 7.589 1.00 3.34 H new ATOM 0 HH12 ARG A 55 -8.509 -16.669 8.844 1.00 3.34 H new ATOM 0 HH21 ARG A 55 -7.211 -14.583 11.373 1.00 4.11 H new ATOM 0 HH22 ARG A 55 -7.826 -16.192 10.979 1.00 4.11 H new ATOM 807 N VAL A 56 -3.047 -9.038 7.389 1.00 0.58 N ATOM 808 CA VAL A 56 -1.616 -8.870 7.616 1.00 0.57 C ATOM 809 C VAL A 56 -1.218 -7.398 7.554 1.00 0.49 C ATOM 810 O VAL A 56 -1.286 -6.767 6.499 1.00 0.50 O ATOM 811 CB VAL A 56 -0.783 -9.666 6.585 1.00 0.66 C ATOM 812 CG1 VAL A 56 0.707 -9.440 6.799 1.00 1.02 C ATOM 813 CG2 VAL A 56 -1.115 -11.148 6.664 1.00 1.23 C ATOM 0 H VAL A 56 -3.458 -8.352 6.756 1.00 0.58 H new ATOM 0 HA VAL A 56 -1.406 -9.257 8.613 1.00 0.57 H new ATOM 0 HB VAL A 56 -1.040 -9.305 5.589 1.00 0.66 H new ATOM 0 HG11 VAL A 56 1.271 -10.011 6.061 1.00 1.02 H new ATOM 0 HG12 VAL A 56 0.934 -8.380 6.688 1.00 1.02 H new ATOM 0 HG13 VAL A 56 0.985 -9.768 7.801 1.00 1.02 H new ATOM 0 HG21 VAL A 56 -0.520 -11.694 5.932 1.00 1.23 H new ATOM 0 HG22 VAL A 56 -0.889 -11.519 7.664 1.00 1.23 H new ATOM 0 HG23 VAL A 56 -2.174 -11.295 6.453 1.00 1.23 H new ATOM 823 N SER A 57 -0.803 -6.854 8.694 1.00 0.48 N ATOM 824 CA SER A 57 -0.388 -5.459 8.768 1.00 0.43 C ATOM 825 C SER A 57 1.132 -5.349 8.737 1.00 0.42 C ATOM 826 O SER A 57 1.809 -5.685 9.710 1.00 0.46 O ATOM 827 CB SER A 57 -0.932 -4.808 10.040 1.00 0.51 C ATOM 828 OG SER A 57 -0.519 -3.454 10.137 1.00 0.64 O ATOM 0 H SER A 57 -0.745 -7.359 9.579 1.00 0.48 H new ATOM 0 HA SER A 57 -0.794 -4.936 7.902 1.00 0.43 H new ATOM 0 HB2 SER A 57 -2.021 -4.861 10.042 1.00 0.51 H new ATOM 0 HB3 SER A 57 -0.584 -5.361 10.913 1.00 0.51 H new ATOM 0 HG SER A 57 -0.881 -3.060 10.958 1.00 0.64 H new ATOM 833 N LEU A 58 1.666 -4.877 7.616 1.00 0.38 N ATOM 834 CA LEU A 58 3.108 -4.730 7.460 1.00 0.40 C ATOM 835 C LEU A 58 3.542 -3.280 7.656 1.00 0.37 C ATOM 836 O LEU A 58 2.731 -2.359 7.556 1.00 0.38 O ATOM 837 CB LEU A 58 3.546 -5.223 6.080 1.00 0.43 C ATOM 838 CG LEU A 58 3.263 -6.699 5.801 1.00 0.96 C ATOM 839 CD1 LEU A 58 3.825 -7.105 4.447 1.00 1.50 C ATOM 840 CD2 LEU A 58 3.843 -7.569 6.905 1.00 1.54 C ATOM 0 H LEU A 58 1.122 -4.590 6.802 1.00 0.38 H new ATOM 0 HA LEU A 58 3.589 -5.336 8.227 1.00 0.40 H new ATOM 0 HB2 LEU A 58 3.045 -4.623 5.321 1.00 0.43 H new ATOM 0 HB3 LEU A 58 4.616 -5.047 5.971 1.00 0.43 H new ATOM 0 HG LEU A 58 2.183 -6.845 5.780 1.00 0.96 H new ATOM 0 HD11 LEU A 58 3.614 -8.159 4.267 1.00 1.50 H new ATOM 0 HD12 LEU A 58 3.362 -6.503 3.665 1.00 1.50 H new ATOM 0 HD13 LEU A 58 4.903 -6.944 4.438 1.00 1.50 H new ATOM 0 HD21 LEU A 58 3.633 -8.617 6.691 1.00 1.54 H new ATOM 0 HD22 LEU A 58 4.921 -7.419 6.958 1.00 1.54 H new ATOM 0 HD23 LEU A 58 3.391 -7.296 7.859 1.00 1.54 H new ATOM 851 N VAL A 59 4.827 -3.089 7.938 1.00 0.41 N ATOM 852 CA VAL A 59 5.379 -1.755 8.147 1.00 0.40 C ATOM 853 C VAL A 59 6.250 -1.333 6.970 1.00 0.40 C ATOM 854 O VAL A 59 7.045 -2.124 6.460 1.00 0.47 O ATOM 855 CB VAL A 59 6.211 -1.690 9.441 1.00 0.45 C ATOM 856 CG1 VAL A 59 7.349 -2.699 9.397 1.00 0.50 C ATOM 857 CG2 VAL A 59 6.745 -0.282 9.664 1.00 0.45 C ATOM 0 H VAL A 59 5.507 -3.844 8.027 1.00 0.41 H new ATOM 0 HA VAL A 59 4.535 -1.070 8.234 1.00 0.40 H new ATOM 0 HB VAL A 59 5.563 -1.945 10.280 1.00 0.45 H new ATOM 0 HG11 VAL A 59 7.925 -2.638 10.320 1.00 0.50 H new ATOM 0 HG12 VAL A 59 6.940 -3.704 9.290 1.00 0.50 H new ATOM 0 HG13 VAL A 59 7.998 -2.479 8.549 1.00 0.50 H new ATOM 0 HG21 VAL A 59 7.330 -0.256 10.583 1.00 0.45 H new ATOM 0 HG22 VAL A 59 7.377 0.005 8.823 1.00 0.45 H new ATOM 0 HG23 VAL A 59 5.911 0.415 9.745 1.00 0.45 H new ATOM 867 N LEU A 60 6.099 -0.085 6.545 1.00 0.39 N ATOM 868 CA LEU A 60 6.873 0.440 5.424 1.00 0.40 C ATOM 869 C LEU A 60 7.511 1.779 5.778 1.00 0.38 C ATOM 870 O LEU A 60 7.092 2.449 6.724 1.00 0.48 O ATOM 871 CB LEU A 60 5.982 0.600 4.192 1.00 0.45 C ATOM 872 CG LEU A 60 5.346 -0.691 3.675 1.00 0.61 C ATOM 873 CD1 LEU A 60 4.466 -0.405 2.470 1.00 0.77 C ATOM 874 CD2 LEU A 60 6.420 -1.709 3.323 1.00 0.97 C ATOM 0 H LEU A 60 5.449 0.583 6.958 1.00 0.39 H new ATOM 0 HA LEU A 60 7.667 -0.273 5.202 1.00 0.40 H new ATOM 0 HB2 LEU A 60 5.188 1.308 4.428 1.00 0.45 H new ATOM 0 HB3 LEU A 60 6.574 1.041 3.390 1.00 0.45 H new ATOM 0 HG LEU A 60 4.722 -1.109 4.465 1.00 0.61 H new ATOM 0 HD11 LEU A 60 4.022 -1.335 2.115 1.00 0.77 H new ATOM 0 HD12 LEU A 60 3.676 0.290 2.753 1.00 0.77 H new ATOM 0 HD13 LEU A 60 5.069 0.035 1.676 1.00 0.77 H new ATOM 0 HD21 LEU A 60 5.950 -2.622 2.957 1.00 0.97 H new ATOM 0 HD22 LEU A 60 7.070 -1.300 2.549 1.00 0.97 H new ATOM 0 HD23 LEU A 60 7.011 -1.936 4.210 1.00 0.97 H new ATOM 885 N ARG A 61 8.524 2.164 5.010 1.00 0.51 N ATOM 886 CA ARG A 61 9.223 3.422 5.237 1.00 0.58 C ATOM 887 C ARG A 61 9.344 4.207 3.936 1.00 0.54 C ATOM 888 O ARG A 61 9.468 3.624 2.860 1.00 0.59 O ATOM 889 CB ARG A 61 10.613 3.164 5.820 1.00 0.69 C ATOM 890 CG ARG A 61 10.590 2.411 7.141 1.00 1.34 C ATOM 891 CD ARG A 61 11.986 2.273 7.727 1.00 1.51 C ATOM 892 NE ARG A 61 12.593 3.571 8.007 1.00 2.06 N ATOM 893 CZ ARG A 61 13.788 3.721 8.570 1.00 2.47 C ATOM 894 NH1 ARG A 61 14.502 2.658 8.915 1.00 2.45 N ATOM 895 NH2 ARG A 61 14.271 4.937 8.791 1.00 3.32 N ATOM 0 H ARG A 61 8.880 1.621 4.223 1.00 0.51 H new ATOM 0 HA ARG A 61 8.645 4.010 5.951 1.00 0.58 H new ATOM 0 HB2 ARG A 61 11.201 2.597 5.098 1.00 0.69 H new ATOM 0 HB3 ARG A 61 11.120 4.118 5.964 1.00 0.69 H new ATOM 0 HG2 ARG A 61 9.947 2.935 7.849 1.00 1.34 H new ATOM 0 HG3 ARG A 61 10.158 1.422 6.990 1.00 1.34 H new ATOM 0 HD2 ARG A 61 11.937 1.690 8.647 1.00 1.51 H new ATOM 0 HD3 ARG A 61 12.618 1.720 7.032 1.00 1.51 H new ATOM 0 HE ARG A 61 12.071 4.410 7.756 1.00 2.06 H new ATOM 0 HH11 ARG A 61 14.135 1.721 8.749 1.00 2.45 H new ATOM 0 HH12 ARG A 61 15.418 2.777 9.347 1.00 2.45 H new ATOM 0 HH21 ARG A 61 13.725 5.758 8.529 1.00 3.32 H new ATOM 0 HH22 ARG A 61 15.188 5.051 9.223 1.00 3.32 H new ATOM 906 N LYS A 62 9.321 5.532 4.045 1.00 0.69 N ATOM 907 CA LYS A 62 9.422 6.398 2.875 1.00 0.74 C ATOM 908 C LYS A 62 10.573 5.967 1.971 1.00 0.68 C ATOM 909 O LYS A 62 10.556 6.217 0.765 1.00 0.76 O ATOM 910 CB LYS A 62 9.615 7.852 3.311 1.00 0.92 C ATOM 911 CG LYS A 62 9.309 8.860 2.214 1.00 1.88 C ATOM 912 CD LYS A 62 7.974 8.573 1.537 1.00 2.95 C ATOM 913 CE LYS A 62 6.856 8.371 2.548 1.00 3.60 C ATOM 914 NZ LYS A 62 5.528 8.238 1.886 1.00 4.70 N ATOM 0 H LYS A 62 9.233 6.029 4.931 1.00 0.69 H new ATOM 0 HA LYS A 62 8.494 6.313 2.310 1.00 0.74 H new ATOM 0 HB2 LYS A 62 8.973 8.054 4.169 1.00 0.92 H new ATOM 0 HB3 LYS A 62 10.644 7.990 3.643 1.00 0.92 H new ATOM 0 HG2 LYS A 62 9.293 9.864 2.637 1.00 1.88 H new ATOM 0 HG3 LYS A 62 10.105 8.840 1.470 1.00 1.88 H new ATOM 0 HD2 LYS A 62 7.718 9.399 0.874 1.00 2.95 H new ATOM 0 HD3 LYS A 62 8.066 7.682 0.915 1.00 2.95 H new ATOM 0 HE2 LYS A 62 7.058 7.478 3.140 1.00 3.60 H new ATOM 0 HE3 LYS A 62 6.835 9.213 3.239 1.00 3.60 H new ATOM 0 HZ1 LYS A 62 4.861 7.776 2.536 1.00 4.70 H new ATOM 0 HZ2 LYS A 62 5.170 9.181 1.634 1.00 4.70 H new ATOM 0 HZ3 LYS A 62 5.626 7.664 1.025 1.00 4.70 H new ATOM 924 N LYS A 63 11.571 5.317 2.560 1.00 0.64 N ATOM 925 CA LYS A 63 12.726 4.844 1.806 1.00 0.71 C ATOM 926 C LYS A 63 12.371 3.600 1.001 1.00 0.63 C ATOM 927 O LYS A 63 12.892 3.388 -0.095 1.00 0.73 O ATOM 928 CB LYS A 63 13.887 4.538 2.753 1.00 0.88 C ATOM 929 CG LYS A 63 13.555 3.487 3.800 1.00 0.88 C ATOM 930 CD LYS A 63 14.765 3.144 4.652 1.00 1.10 C ATOM 931 CE LYS A 63 15.875 2.524 3.818 1.00 1.67 C ATOM 932 NZ LYS A 63 17.044 2.130 4.654 1.00 2.28 N ATOM 0 H LYS A 63 11.603 5.106 3.557 1.00 0.64 H new ATOM 0 HA LYS A 63 13.028 5.631 1.115 1.00 0.71 H new ATOM 0 HB2 LYS A 63 14.743 4.200 2.169 1.00 0.88 H new ATOM 0 HB3 LYS A 63 14.188 5.457 3.255 1.00 0.88 H new ATOM 0 HG2 LYS A 63 12.751 3.851 4.439 1.00 0.88 H new ATOM 0 HG3 LYS A 63 13.188 2.586 3.308 1.00 0.88 H new ATOM 0 HD2 LYS A 63 15.135 4.046 5.140 1.00 1.10 H new ATOM 0 HD3 LYS A 63 14.471 2.452 5.441 1.00 1.10 H new ATOM 0 HE2 LYS A 63 15.491 1.648 3.296 1.00 1.67 H new ATOM 0 HE3 LYS A 63 16.196 3.234 3.056 1.00 1.67 H new ATOM 0 HZ1 LYS A 63 17.779 1.712 4.048 1.00 2.28 H new ATOM 0 HZ2 LYS A 63 17.427 2.970 5.133 1.00 2.28 H new ATOM 0 HZ3 LYS A 63 16.743 1.433 5.365 1.00 2.28 H new ATOM 942 N ASP A 64 11.481 2.783 1.551 1.00 0.54 N ATOM 943 CA ASP A 64 11.053 1.558 0.887 1.00 0.54 C ATOM 944 C ASP A 64 10.027 1.855 -0.202 1.00 0.46 C ATOM 945 O ASP A 64 10.002 1.195 -1.241 1.00 0.56 O ATOM 946 CB ASP A 64 10.464 0.579 1.904 1.00 0.56 C ATOM 947 CG ASP A 64 11.490 0.111 2.918 1.00 1.38 C ATOM 948 OD1 ASP A 64 12.159 -0.911 2.656 1.00 1.49 O ATOM 949 OD2 ASP A 64 11.624 0.765 3.972 1.00 2.30 O ATOM 0 H ASP A 64 11.041 2.947 2.457 1.00 0.54 H new ATOM 0 HA ASP A 64 11.928 1.105 0.421 1.00 0.54 H new ATOM 0 HB2 ASP A 64 9.634 1.056 2.425 1.00 0.56 H new ATOM 0 HB3 ASP A 64 10.056 -0.285 1.379 1.00 0.56 H new ATOM 953 N LEU A 65 9.182 2.854 0.041 1.00 0.39 N ATOM 954 CA LEU A 65 8.155 3.231 -0.924 1.00 0.41 C ATOM 955 C LEU A 65 8.778 3.831 -2.183 1.00 0.45 C ATOM 956 O LEU A 65 8.152 3.860 -3.243 1.00 0.52 O ATOM 957 CB LEU A 65 7.171 4.225 -0.304 1.00 0.51 C ATOM 958 CG LEU A 65 6.214 3.632 0.733 1.00 0.49 C ATOM 959 CD1 LEU A 65 6.954 3.296 2.017 1.00 0.67 C ATOM 960 CD2 LEU A 65 5.071 4.595 1.016 1.00 0.70 C ATOM 0 H LEU A 65 9.188 3.414 0.894 1.00 0.39 H new ATOM 0 HA LEU A 65 7.614 2.327 -1.204 1.00 0.41 H new ATOM 0 HB2 LEU A 65 7.738 5.029 0.166 1.00 0.51 H new ATOM 0 HB3 LEU A 65 6.582 4.675 -1.103 1.00 0.51 H new ATOM 0 HG LEU A 65 5.798 2.711 0.325 1.00 0.49 H new ATOM 0 HD11 LEU A 65 6.255 2.876 2.740 1.00 0.67 H new ATOM 0 HD12 LEU A 65 7.738 2.569 1.805 1.00 0.67 H new ATOM 0 HD13 LEU A 65 7.400 4.202 2.427 1.00 0.67 H new ATOM 0 HD21 LEU A 65 4.401 4.157 1.755 1.00 0.70 H new ATOM 0 HD22 LEU A 65 5.472 5.533 1.400 1.00 0.70 H new ATOM 0 HD23 LEU A 65 4.520 4.786 0.095 1.00 0.70 H new ATOM 971 N ALA A 66 10.015 4.308 -2.061 1.00 0.46 N ATOM 972 CA ALA A 66 10.716 4.901 -3.192 1.00 0.52 C ATOM 973 C ALA A 66 11.029 3.852 -4.255 1.00 0.50 C ATOM 974 O ALA A 66 11.118 4.166 -5.443 1.00 0.66 O ATOM 975 CB ALA A 66 11.996 5.578 -2.723 1.00 0.60 C ATOM 0 H ALA A 66 10.549 4.295 -1.192 1.00 0.46 H new ATOM 0 HA ALA A 66 10.064 5.651 -3.640 1.00 0.52 H new ATOM 0 HB1 ALA A 66 12.510 6.017 -3.578 1.00 0.60 H new ATOM 0 HB2 ALA A 66 11.751 6.361 -2.005 1.00 0.60 H new ATOM 0 HB3 ALA A 66 12.645 4.841 -2.249 1.00 0.60 H new ATOM 981 N LEU A 67 11.193 2.605 -3.822 1.00 0.37 N ATOM 982 CA LEU A 67 11.497 1.511 -4.739 1.00 0.35 C ATOM 983 C LEU A 67 10.216 0.891 -5.294 1.00 0.31 C ATOM 984 O LEU A 67 10.021 0.832 -6.507 1.00 0.30 O ATOM 985 CB LEU A 67 12.336 0.442 -4.038 1.00 0.38 C ATOM 986 CG LEU A 67 13.712 0.910 -3.560 1.00 0.43 C ATOM 987 CD1 LEU A 67 14.484 -0.245 -2.941 1.00 0.48 C ATOM 988 CD2 LEU A 67 14.495 1.520 -4.713 1.00 0.47 C ATOM 0 H LEU A 67 11.121 2.327 -2.843 1.00 0.37 H new ATOM 0 HA LEU A 67 12.070 1.920 -5.571 1.00 0.35 H new ATOM 0 HB2 LEU A 67 11.778 0.068 -3.180 1.00 0.38 H new ATOM 0 HB3 LEU A 67 12.471 -0.397 -4.720 1.00 0.38 H new ATOM 0 HG LEU A 67 13.571 1.675 -2.796 1.00 0.43 H new ATOM 0 HD11 LEU A 67 15.460 0.107 -2.607 1.00 0.48 H new ATOM 0 HD12 LEU A 67 13.929 -0.638 -2.089 1.00 0.48 H new ATOM 0 HD13 LEU A 67 14.617 -1.033 -3.683 1.00 0.48 H new ATOM 0 HD21 LEU A 67 15.471 1.848 -4.356 1.00 0.47 H new ATOM 0 HD22 LEU A 67 14.627 0.775 -5.498 1.00 0.47 H new ATOM 0 HD23 LEU A 67 13.949 2.375 -5.112 1.00 0.47 H new ATOM 999 N ILE A 68 9.346 0.436 -4.398 1.00 0.31 N ATOM 1000 CA ILE A 68 8.087 -0.178 -4.803 1.00 0.30 C ATOM 1001 C ILE A 68 7.184 0.835 -5.501 1.00 0.30 C ATOM 1002 O ILE A 68 7.434 2.038 -5.452 1.00 0.37 O ATOM 1003 CB ILE A 68 7.336 -0.772 -3.593 1.00 0.34 C ATOM 1004 CG1 ILE A 68 7.070 0.313 -2.549 1.00 0.38 C ATOM 1005 CG2 ILE A 68 8.133 -1.916 -2.986 1.00 0.38 C ATOM 1006 CD1 ILE A 68 6.361 -0.199 -1.315 1.00 0.43 C ATOM 0 H ILE A 68 9.489 0.481 -3.389 1.00 0.31 H new ATOM 0 HA ILE A 68 8.334 -0.981 -5.497 1.00 0.30 H new ATOM 0 HB ILE A 68 6.378 -1.164 -3.934 1.00 0.34 H new ATOM 0 HG12 ILE A 68 8.018 0.762 -2.254 1.00 0.38 H new ATOM 0 HG13 ILE A 68 6.470 1.103 -3.002 1.00 0.38 H new ATOM 0 HG21 ILE A 68 7.591 -2.325 -2.133 1.00 0.38 H new ATOM 0 HG22 ILE A 68 8.276 -2.696 -3.733 1.00 0.38 H new ATOM 0 HG23 ILE A 68 9.104 -1.548 -2.655 1.00 0.38 H new ATOM 0 HD11 ILE A 68 6.205 0.624 -0.617 1.00 0.43 H new ATOM 0 HD12 ILE A 68 5.397 -0.622 -1.598 1.00 0.43 H new ATOM 0 HD13 ILE A 68 6.969 -0.968 -0.839 1.00 0.43 H new ATOM 1017 N GLU A 69 6.136 0.339 -6.152 1.00 0.29 N ATOM 1018 CA GLU A 69 5.205 1.207 -6.864 1.00 0.32 C ATOM 1019 C GLU A 69 3.823 1.174 -6.225 1.00 0.31 C ATOM 1020 O GLU A 69 3.440 0.188 -5.592 1.00 0.37 O ATOM 1021 CB GLU A 69 5.099 0.782 -8.329 1.00 0.34 C ATOM 1022 CG GLU A 69 4.736 1.921 -9.270 1.00 0.44 C ATOM 1023 CD GLU A 69 4.507 1.445 -10.692 1.00 1.30 C ATOM 1024 OE1 GLU A 69 5.503 1.229 -11.414 1.00 1.26 O ATOM 1025 OE2 GLU A 69 3.330 1.291 -11.083 1.00 2.29 O ATOM 0 H GLU A 69 5.911 -0.655 -6.201 1.00 0.29 H new ATOM 0 HA GLU A 69 5.590 2.225 -6.807 1.00 0.32 H new ATOM 0 HB2 GLU A 69 6.050 0.352 -8.643 1.00 0.34 H new ATOM 0 HB3 GLU A 69 4.349 -0.004 -8.417 1.00 0.34 H new ATOM 0 HG2 GLU A 69 3.836 2.417 -8.906 1.00 0.44 H new ATOM 0 HG3 GLU A 69 5.534 2.664 -9.262 1.00 0.44 H new ATOM 1030 N LEU A 70 3.076 2.257 -6.398 1.00 0.32 N ATOM 1031 CA LEU A 70 1.732 2.357 -5.846 1.00 0.33 C ATOM 1032 C LEU A 70 0.743 2.804 -6.916 1.00 0.33 C ATOM 1033 O LEU A 70 1.128 3.402 -7.921 1.00 0.45 O ATOM 1034 CB LEU A 70 1.713 3.342 -4.676 1.00 0.38 C ATOM 1035 CG LEU A 70 0.439 3.318 -3.831 1.00 0.95 C ATOM 1036 CD1 LEU A 70 0.320 1.998 -3.084 1.00 1.25 C ATOM 1037 CD2 LEU A 70 0.422 4.487 -2.859 1.00 1.85 C ATOM 0 H LEU A 70 3.380 3.080 -6.918 1.00 0.32 H new ATOM 0 HA LEU A 70 1.435 1.371 -5.487 1.00 0.33 H new ATOM 0 HB2 LEU A 70 2.564 3.130 -4.029 1.00 0.38 H new ATOM 0 HB3 LEU A 70 1.853 4.350 -5.067 1.00 0.38 H new ATOM 0 HG LEU A 70 -0.419 3.414 -4.497 1.00 0.95 H new ATOM 0 HD11 LEU A 70 -0.592 1.998 -2.488 1.00 1.25 H new ATOM 0 HD12 LEU A 70 0.285 1.177 -3.800 1.00 1.25 H new ATOM 0 HD13 LEU A 70 1.182 1.872 -2.429 1.00 1.25 H new ATOM 0 HD21 LEU A 70 -0.492 4.454 -2.266 1.00 1.85 H new ATOM 0 HD22 LEU A 70 1.286 4.423 -2.198 1.00 1.85 H new ATOM 0 HD23 LEU A 70 0.460 5.423 -3.415 1.00 1.85 H new ATOM 1048 N GLU A 71 -0.535 2.510 -6.695 1.00 0.35 N ATOM 1049 CA GLU A 71 -1.580 2.884 -7.641 1.00 0.38 C ATOM 1050 C GLU A 71 -2.874 3.232 -6.912 1.00 0.37 C ATOM 1051 O GLU A 71 -3.179 2.662 -5.864 1.00 0.52 O ATOM 1052 CB GLU A 71 -1.828 1.745 -8.634 1.00 0.47 C ATOM 1053 CG GLU A 71 -2.948 2.033 -9.621 1.00 0.54 C ATOM 1054 CD GLU A 71 -3.199 0.877 -10.571 1.00 1.31 C ATOM 1055 OE1 GLU A 71 -2.512 0.805 -11.611 1.00 1.26 O ATOM 1056 OE2 GLU A 71 -4.081 0.045 -10.274 1.00 2.24 O ATOM 0 H GLU A 71 -0.871 2.014 -5.869 1.00 0.35 H new ATOM 0 HA GLU A 71 -1.245 3.766 -8.187 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -0.909 1.549 -9.187 1.00 0.47 H new ATOM 0 HB3 GLU A 71 -2.067 0.837 -8.081 1.00 0.47 H new ATOM 0 HG2 GLU A 71 -3.864 2.253 -9.072 1.00 0.54 H new ATOM 0 HG3 GLU A 71 -2.700 2.925 -10.197 1.00 0.54 H new ATOM 1061 N ALA A 72 -3.629 4.170 -7.471 1.00 0.45 N ATOM 1062 CA ALA A 72 -4.891 4.592 -6.874 1.00 0.52 C ATOM 1063 C ALA A 72 -5.885 3.436 -6.823 1.00 0.44 C ATOM 1064 O ALA A 72 -5.656 2.380 -7.414 1.00 0.53 O ATOM 1065 CB ALA A 72 -5.477 5.764 -7.648 1.00 0.76 C ATOM 0 H ALA A 72 -3.390 4.653 -8.337 1.00 0.45 H new ATOM 0 HA ALA A 72 -4.693 4.912 -5.851 1.00 0.52 H new ATOM 0 HB1 ALA A 72 -6.419 6.068 -7.191 1.00 0.76 H new ATOM 0 HB2 ALA A 72 -4.777 6.600 -7.628 1.00 0.76 H new ATOM 0 HB3 ALA A 72 -5.655 5.465 -8.681 1.00 0.76 H new ATOM 1071 N VAL A 73 -6.989 3.645 -6.113 1.00 0.58 N ATOM 1072 CA VAL A 73 -8.018 2.620 -5.981 1.00 0.64 C ATOM 1073 C VAL A 73 -9.045 2.720 -7.104 1.00 0.83 C ATOM 1074 O VAL A 73 -8.962 3.600 -7.960 1.00 0.99 O ATOM 1075 CB VAL A 73 -8.742 2.728 -4.625 1.00 0.78 C ATOM 1076 CG1 VAL A 73 -7.753 2.584 -3.478 1.00 1.01 C ATOM 1077 CG2 VAL A 73 -9.496 4.045 -4.525 1.00 1.16 C ATOM 0 H VAL A 73 -7.194 4.514 -5.620 1.00 0.58 H new ATOM 0 HA VAL A 73 -7.514 1.655 -6.042 1.00 0.64 H new ATOM 0 HB VAL A 73 -9.465 1.915 -4.555 1.00 0.78 H new ATOM 0 HG11 VAL A 73 -8.283 2.663 -2.529 1.00 1.01 H new ATOM 0 HG12 VAL A 73 -7.263 1.613 -3.540 1.00 1.01 H new ATOM 0 HG13 VAL A 73 -7.004 3.373 -3.542 1.00 1.01 H new ATOM 0 HG21 VAL A 73 -10.001 4.103 -3.561 1.00 1.16 H new ATOM 0 HG22 VAL A 73 -8.794 4.874 -4.618 1.00 1.16 H new ATOM 0 HG23 VAL A 73 -10.234 4.103 -5.325 1.00 1.16 H new ATOM 1087 N ALA A 74 -10.014 1.809 -7.095 1.00 0.99 N ATOM 1088 CA ALA A 74 -11.059 1.792 -8.111 1.00 1.25 C ATOM 1089 C ALA A 74 -12.352 2.397 -7.578 1.00 1.66 C ATOM 1090 O ALA A 74 -12.780 2.090 -6.465 1.00 2.28 O ATOM 1091 CB ALA A 74 -11.299 0.371 -8.598 1.00 1.57 C ATOM 0 H ALA A 74 -10.096 1.073 -6.394 1.00 0.99 H new ATOM 0 HA ALA A 74 -10.724 2.400 -8.952 1.00 1.25 H new ATOM 0 HB1 ALA A 74 -12.082 0.374 -9.356 1.00 1.57 H new ATOM 0 HB2 ALA A 74 -10.379 -0.027 -9.027 1.00 1.57 H new ATOM 0 HB3 ALA A 74 -11.608 -0.254 -7.760 1.00 1.57 H new ATOM 1097 N GLN A 75 -12.972 3.260 -8.378 1.00 1.95 N ATOM 1098 CA GLN A 75 -14.218 3.907 -7.988 1.00 2.53 C ATOM 1099 C GLN A 75 -15.403 2.968 -8.186 1.00 2.88 C ATOM 1100 O GLN A 75 -15.396 2.127 -9.086 1.00 3.14 O ATOM 1101 CB GLN A 75 -14.426 5.190 -8.795 1.00 3.27 C ATOM 1102 CG GLN A 75 -15.728 5.904 -8.482 1.00 3.83 C ATOM 1103 CD GLN A 75 -16.040 7.008 -9.476 1.00 4.50 C ATOM 1104 OE1 GLN A 75 -15.643 6.942 -10.639 1.00 4.86 O ATOM 1105 NE2 GLN A 75 -16.758 8.029 -9.020 1.00 5.13 N ATOM 0 H GLN A 75 -12.630 3.527 -9.301 1.00 1.95 H new ATOM 0 HA GLN A 75 -14.152 4.160 -6.930 1.00 2.53 H new ATOM 0 HB2 GLN A 75 -13.595 5.868 -8.603 1.00 3.27 H new ATOM 0 HB3 GLN A 75 -14.401 4.948 -9.858 1.00 3.27 H new ATOM 0 HG2 GLN A 75 -16.544 5.181 -8.480 1.00 3.83 H new ATOM 0 HG3 GLN A 75 -15.674 6.327 -7.479 1.00 3.83 H new ATOM 0 HE21 GLN A 75 -17.066 8.042 -8.048 1.00 5.13 H new ATOM 0 HE22 GLN A 75 -17.001 8.800 -9.642 1.00 5.13 H new TER 1112 GLN A 75