USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=15 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 Set 1.1: A 24 GLN : amide:sc= -0.0762 K(o=1.2,f=0.39) USER MOD Set 1.2: A 28 SER OG : rot 105:sc= 1.31 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= -0.013 (180deg=-0.179) USER MOD Single : A 2 GLN : amide:sc= -0.0144 K(o=-0.014,f=-1.5!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= -0.0543 USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= -0.131 (180deg=-0.136) USER MOD Single : A 12 THR OG1 : rot 180:sc= -3.49! USER MOD Single : A 15 SER OG : rot 80:sc= -3.7! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= -0.0191 (180deg=-0.149) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -160:sc= -0.307 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-0.82) USER MOD Single : A 53 THR OG1 : rot -72:sc= -0.26 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -151:sc= -0.0209 (180deg=-0.716) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -0.543 K(o=-0.54,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.656 15.787 -4.642 1.00 3.33 N ATOM 2 CA MET A 1 0.064 14.427 -4.695 1.00 2.78 C ATOM 3 C MET A 1 0.651 13.538 -3.604 1.00 2.08 C ATOM 4 O MET A 1 1.867 13.484 -3.422 1.00 2.36 O ATOM 5 CB MET A 1 0.317 13.796 -6.065 1.00 2.93 C ATOM 6 CG MET A 1 1.791 13.650 -6.403 1.00 3.53 C ATOM 7 SD MET A 1 2.064 12.896 -8.019 1.00 4.37 S ATOM 8 CE MET A 1 3.851 12.804 -8.054 1.00 5.17 C ATOM 0 H1 MET A 1 0.388 16.316 -5.496 1.00 3.33 H new ATOM 0 H2 MET A 1 0.304 16.286 -3.801 1.00 3.33 H new ATOM 0 H3 MET A 1 1.692 15.713 -4.592 1.00 3.33 H new ATOM 0 HA MET A 1 -1.010 14.517 -4.531 1.00 2.78 H new ATOM 0 HB2 MET A 1 -0.154 12.813 -6.096 1.00 2.93 H new ATOM 0 HB3 MET A 1 -0.165 14.404 -6.831 1.00 2.93 H new ATOM 0 HG2 MET A 1 2.264 14.632 -6.380 1.00 3.53 H new ATOM 0 HG3 MET A 1 2.277 13.045 -5.638 1.00 3.53 H new ATOM 0 HE1 MET A 1 4.174 12.358 -8.995 1.00 5.17 H new ATOM 0 HE2 MET A 1 4.269 13.807 -7.965 1.00 5.17 H new ATOM 0 HE3 MET A 1 4.200 12.191 -7.223 1.00 5.17 H new ATOM 18 N GLN A 2 -0.220 12.840 -2.882 1.00 1.56 N ATOM 19 CA GLN A 2 0.216 11.955 -1.809 1.00 0.99 C ATOM 20 C GLN A 2 -0.947 11.127 -1.278 1.00 0.83 C ATOM 21 O GLN A 2 -2.075 11.240 -1.757 1.00 1.25 O ATOM 22 CB GLN A 2 0.837 12.766 -0.673 1.00 1.05 C ATOM 23 CG GLN A 2 -0.095 13.814 -0.096 1.00 1.64 C ATOM 24 CD GLN A 2 0.454 14.454 1.164 1.00 2.33 C ATOM 25 OE1 GLN A 2 0.205 13.981 2.273 1.00 2.91 O ATOM 26 NE2 GLN A 2 1.206 15.535 0.999 1.00 2.94 N ATOM 0 H GLN A 2 -1.230 12.870 -3.021 1.00 1.56 H new ATOM 0 HA GLN A 2 0.965 11.276 -2.216 1.00 0.99 H new ATOM 0 HB2 GLN A 2 1.143 12.086 0.122 1.00 1.05 H new ATOM 0 HB3 GLN A 2 1.739 13.256 -1.039 1.00 1.05 H new ATOM 0 HG2 GLN A 2 -0.273 14.587 -0.843 1.00 1.64 H new ATOM 0 HG3 GLN A 2 -1.059 13.355 0.124 1.00 1.64 H new ATOM 0 HE21 GLN A 2 1.386 15.892 0.061 1.00 2.94 H new ATOM 0 HE22 GLN A 2 1.604 16.008 1.810 1.00 2.94 H new ATOM 33 N PHE A 3 -0.663 10.298 -0.281 1.00 0.64 N ATOM 34 CA PHE A 3 -1.682 9.449 0.321 1.00 0.59 C ATOM 35 C PHE A 3 -1.860 9.770 1.798 1.00 0.50 C ATOM 36 O PHE A 3 -0.894 9.806 2.559 1.00 0.55 O ATOM 37 CB PHE A 3 -1.313 7.975 0.148 1.00 0.80 C ATOM 38 CG PHE A 3 0.104 7.661 0.529 1.00 0.75 C ATOM 39 CD1 PHE A 3 1.143 7.902 -0.356 1.00 0.80 C ATOM 40 CD2 PHE A 3 0.398 7.128 1.773 1.00 1.47 C ATOM 41 CE1 PHE A 3 2.449 7.615 -0.006 1.00 1.39 C ATOM 42 CE2 PHE A 3 1.701 6.839 2.129 1.00 2.25 C ATOM 43 CZ PHE A 3 2.729 7.080 1.232 1.00 2.18 C ATOM 0 H PHE A 3 0.266 10.196 0.128 1.00 0.64 H new ATOM 0 HA PHE A 3 -2.626 9.644 -0.188 1.00 0.59 H new ATOM 0 HB2 PHE A 3 -1.986 7.367 0.753 1.00 0.80 H new ATOM 0 HB3 PHE A 3 -1.473 7.689 -0.892 1.00 0.80 H new ATOM 0 HD1 PHE A 3 0.930 8.318 -1.329 1.00 0.80 H new ATOM 0 HD2 PHE A 3 -0.401 6.936 2.473 1.00 1.47 H new ATOM 0 HE1 PHE A 3 3.250 7.810 -0.703 1.00 1.39 H new ATOM 0 HE2 PHE A 3 1.918 6.427 3.103 1.00 2.25 H new ATOM 0 HZ PHE A 3 3.749 6.849 1.503 1.00 2.18 H new ATOM 52 N THR A 4 -3.107 10.004 2.197 1.00 0.53 N ATOM 53 CA THR A 4 -3.419 10.318 3.584 1.00 0.49 C ATOM 54 C THR A 4 -3.947 9.088 4.315 1.00 0.45 C ATOM 55 O THR A 4 -4.492 8.175 3.694 1.00 0.45 O ATOM 56 CB THR A 4 -4.462 11.446 3.685 1.00 0.57 C ATOM 57 OG1 THR A 4 -5.600 11.136 2.874 1.00 0.61 O ATOM 58 CG2 THR A 4 -3.863 12.773 3.248 1.00 0.66 C ATOM 0 H THR A 4 -3.917 9.982 1.577 1.00 0.53 H new ATOM 0 HA THR A 4 -2.492 10.650 4.051 1.00 0.49 H new ATOM 0 HB THR A 4 -4.775 11.532 4.726 1.00 0.57 H new ATOM 0 HG1 THR A 4 -6.259 11.858 2.945 1.00 0.61 H new ATOM 0 HG21 THR A 4 -4.617 13.556 3.327 1.00 0.66 H new ATOM 0 HG22 THR A 4 -3.016 13.019 3.889 1.00 0.66 H new ATOM 0 HG23 THR A 4 -3.526 12.697 2.214 1.00 0.66 H new ATOM 66 N PRO A 5 -3.793 9.050 5.648 1.00 0.47 N ATOM 67 CA PRO A 5 -4.257 7.922 6.460 1.00 0.51 C ATOM 68 C PRO A 5 -5.777 7.871 6.573 1.00 0.51 C ATOM 69 O PRO A 5 -6.352 8.359 7.546 1.00 0.65 O ATOM 70 CB PRO A 5 -3.625 8.188 7.828 1.00 0.62 C ATOM 71 CG PRO A 5 -3.441 9.665 7.879 1.00 0.58 C ATOM 72 CD PRO A 5 -3.157 10.100 6.467 1.00 0.53 C ATOM 0 HA PRO A 5 -3.976 6.963 6.024 1.00 0.51 H new ATOM 0 HB2 PRO A 5 -4.269 7.841 8.636 1.00 0.62 H new ATOM 0 HB3 PRO A 5 -2.674 7.667 7.933 1.00 0.62 H new ATOM 0 HG2 PRO A 5 -4.334 10.156 8.266 1.00 0.58 H new ATOM 0 HG3 PRO A 5 -2.618 9.932 8.542 1.00 0.58 H new ATOM 0 HD2 PRO A 5 -3.579 11.083 6.257 1.00 0.53 H new ATOM 0 HD3 PRO A 5 -2.086 10.165 6.275 1.00 0.53 H new ATOM 77 N ASP A 6 -6.421 7.282 5.568 1.00 0.74 N ATOM 78 CA ASP A 6 -7.876 7.167 5.552 1.00 0.84 C ATOM 79 C ASP A 6 -8.354 6.480 4.275 1.00 0.71 C ATOM 80 O ASP A 6 -9.253 5.640 4.311 1.00 0.67 O ATOM 81 CB ASP A 6 -8.523 8.549 5.667 1.00 1.07 C ATOM 82 CG ASP A 6 -10.037 8.478 5.709 1.00 2.06 C ATOM 83 OD1 ASP A 6 -10.658 8.399 4.627 1.00 2.51 O ATOM 84 OD2 ASP A 6 -10.601 8.498 6.823 1.00 2.69 O ATOM 0 H ASP A 6 -5.958 6.877 4.754 1.00 0.74 H new ATOM 0 HA ASP A 6 -8.174 6.561 6.407 1.00 0.84 H new ATOM 0 HB2 ASP A 6 -8.160 9.043 6.568 1.00 1.07 H new ATOM 0 HB3 ASP A 6 -8.214 9.163 4.821 1.00 1.07 H new ATOM 88 N SER A 7 -7.748 6.842 3.150 1.00 0.77 N ATOM 89 CA SER A 7 -8.113 6.263 1.862 1.00 0.72 C ATOM 90 C SER A 7 -7.272 5.027 1.557 1.00 0.54 C ATOM 91 O SER A 7 -6.194 4.842 2.121 1.00 0.67 O ATOM 92 CB SER A 7 -7.943 7.297 0.747 1.00 0.96 C ATOM 93 OG SER A 7 -8.269 6.744 -0.516 1.00 1.89 O ATOM 0 H SER A 7 -7.001 7.535 3.104 1.00 0.77 H new ATOM 0 HA SER A 7 -9.159 5.962 1.914 1.00 0.72 H new ATOM 0 HB2 SER A 7 -8.580 8.159 0.946 1.00 0.96 H new ATOM 0 HB3 SER A 7 -6.914 7.658 0.735 1.00 0.96 H new ATOM 0 HG SER A 7 -8.154 7.425 -1.211 1.00 1.89 H new ATOM 98 N ALA A 8 -7.773 4.184 0.659 1.00 0.47 N ATOM 99 CA ALA A 8 -7.069 2.966 0.274 1.00 0.35 C ATOM 100 C ALA A 8 -6.141 3.220 -0.910 1.00 0.31 C ATOM 101 O ALA A 8 -6.196 4.277 -1.538 1.00 0.38 O ATOM 102 CB ALA A 8 -8.064 1.866 -0.062 1.00 0.44 C ATOM 0 H ALA A 8 -8.665 4.323 0.184 1.00 0.47 H new ATOM 0 HA ALA A 8 -6.460 2.645 1.119 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -7.525 0.963 -0.348 1.00 0.44 H new ATOM 0 HB2 ALA A 8 -8.684 1.658 0.810 1.00 0.44 H new ATOM 0 HB3 ALA A 8 -8.697 2.188 -0.889 1.00 0.44 H new ATOM 108 N TRP A 9 -5.287 2.245 -1.207 1.00 0.30 N ATOM 109 CA TRP A 9 -4.348 2.367 -2.317 1.00 0.30 C ATOM 110 C TRP A 9 -4.003 1.000 -2.897 1.00 0.32 C ATOM 111 O TRP A 9 -4.090 -0.017 -2.210 1.00 0.39 O ATOM 112 CB TRP A 9 -3.074 3.073 -1.852 1.00 0.34 C ATOM 113 CG TRP A 9 -3.345 4.366 -1.150 1.00 0.35 C ATOM 114 CD1 TRP A 9 -3.360 4.576 0.198 1.00 0.40 C ATOM 115 CD2 TRP A 9 -3.645 5.627 -1.759 1.00 0.42 C ATOM 116 NE1 TRP A 9 -3.655 5.891 0.466 1.00 0.41 N ATOM 117 CE2 TRP A 9 -3.832 6.557 -0.718 1.00 0.42 C ATOM 118 CE3 TRP A 9 -3.774 6.059 -3.082 1.00 0.56 C ATOM 119 CZ2 TRP A 9 -4.140 7.893 -0.961 1.00 0.52 C ATOM 120 CZ3 TRP A 9 -4.079 7.387 -3.321 1.00 0.69 C ATOM 121 CH2 TRP A 9 -4.260 8.289 -2.266 1.00 0.66 C ATOM 0 H TRP A 9 -5.226 1.364 -0.696 1.00 0.30 H new ATOM 0 HA TRP A 9 -4.823 2.959 -3.099 1.00 0.30 H new ATOM 0 HB2 TRP A 9 -2.522 2.412 -1.184 1.00 0.34 H new ATOM 0 HB3 TRP A 9 -2.434 3.261 -2.714 1.00 0.34 H new ATOM 0 HD1 TRP A 9 -3.168 3.820 0.945 1.00 0.40 H new ATOM 0 HE1 TRP A 9 -3.730 6.304 1.396 1.00 0.41 H new ATOM 0 HE3 TRP A 9 -3.638 5.369 -3.902 1.00 0.56 H new ATOM 0 HZ2 TRP A 9 -4.279 8.592 -0.149 1.00 0.52 H new ATOM 0 HZ3 TRP A 9 -4.179 7.734 -4.339 1.00 0.69 H new ATOM 0 HH2 TRP A 9 -4.499 9.319 -2.486 1.00 0.66 H new ATOM 131 N LYS A 10 -3.608 0.984 -4.167 1.00 0.34 N ATOM 132 CA LYS A 10 -3.251 -0.260 -4.840 1.00 0.37 C ATOM 133 C LYS A 10 -1.745 -0.497 -4.787 1.00 0.34 C ATOM 134 O LYS A 10 -0.954 0.394 -5.095 1.00 0.34 O ATOM 135 CB LYS A 10 -3.723 -0.232 -6.295 1.00 0.43 C ATOM 136 CG LYS A 10 -5.233 -0.169 -6.447 1.00 1.01 C ATOM 137 CD LYS A 10 -5.903 -1.422 -5.908 1.00 1.03 C ATOM 138 CE LYS A 10 -5.420 -2.668 -6.634 1.00 1.28 C ATOM 139 NZ LYS A 10 -6.111 -3.897 -6.150 1.00 2.04 N ATOM 0 H LYS A 10 -3.527 1.817 -4.750 1.00 0.34 H new ATOM 0 HA LYS A 10 -3.748 -1.079 -4.319 1.00 0.37 H new ATOM 0 HB2 LYS A 10 -3.280 0.630 -6.795 1.00 0.43 H new ATOM 0 HB3 LYS A 10 -3.352 -1.121 -6.805 1.00 0.43 H new ATOM 0 HG2 LYS A 10 -5.616 0.705 -5.919 1.00 1.01 H new ATOM 0 HG3 LYS A 10 -5.488 -0.043 -7.499 1.00 1.01 H new ATOM 0 HD2 LYS A 10 -5.695 -1.517 -4.842 1.00 1.03 H new ATOM 0 HD3 LYS A 10 -6.984 -1.333 -6.016 1.00 1.03 H new ATOM 0 HE2 LYS A 10 -5.591 -2.553 -7.704 1.00 1.28 H new ATOM 0 HE3 LYS A 10 -4.345 -2.777 -6.492 1.00 1.28 H new ATOM 0 HZ1 LYS A 10 -5.729 -4.728 -6.646 1.00 2.04 H new ATOM 0 HZ2 LYS A 10 -5.956 -4.003 -5.127 1.00 2.04 H new ATOM 0 HZ3 LYS A 10 -7.131 -3.819 -6.339 1.00 2.04 H new ATOM 149 N ILE A 11 -1.355 -1.706 -4.395 1.00 0.36 N ATOM 150 CA ILE A 11 0.054 -2.064 -4.302 1.00 0.36 C ATOM 151 C ILE A 11 0.608 -2.484 -5.659 1.00 0.32 C ATOM 152 O ILE A 11 0.070 -3.381 -6.310 1.00 0.38 O ATOM 153 CB ILE A 11 0.280 -3.211 -3.296 1.00 0.41 C ATOM 154 CG1 ILE A 11 -0.245 -2.818 -1.917 1.00 0.48 C ATOM 155 CG2 ILE A 11 1.757 -3.578 -3.224 1.00 0.43 C ATOM 156 CD1 ILE A 11 0.067 -3.835 -0.841 1.00 0.56 C ATOM 0 H ILE A 11 -1.997 -2.455 -4.136 1.00 0.36 H new ATOM 0 HA ILE A 11 0.580 -1.175 -3.955 1.00 0.36 H new ATOM 0 HB ILE A 11 -0.272 -4.086 -3.639 1.00 0.41 H new ATOM 0 HG12 ILE A 11 0.185 -1.857 -1.633 1.00 0.48 H new ATOM 0 HG13 ILE A 11 -1.325 -2.680 -1.974 1.00 0.48 H new ATOM 0 HG21 ILE A 11 1.896 -4.389 -2.509 1.00 0.43 H new ATOM 0 HG22 ILE A 11 2.101 -3.898 -4.208 1.00 0.43 H new ATOM 0 HG23 ILE A 11 2.333 -2.709 -2.904 1.00 0.43 H new ATOM 0 HD11 ILE A 11 -0.335 -3.491 0.112 1.00 0.56 H new ATOM 0 HD12 ILE A 11 -0.386 -4.792 -1.102 1.00 0.56 H new ATOM 0 HD13 ILE A 11 1.147 -3.956 -0.757 1.00 0.56 H new ATOM 167 N THR A 12 1.686 -1.828 -6.076 1.00 0.28 N ATOM 168 CA THR A 12 2.329 -2.132 -7.347 1.00 0.27 C ATOM 169 C THR A 12 3.840 -2.249 -7.168 1.00 0.27 C ATOM 170 O THR A 12 4.613 -1.518 -7.787 1.00 0.30 O ATOM 171 CB THR A 12 2.019 -1.059 -8.408 1.00 0.30 C ATOM 172 OG1 THR A 12 2.328 0.242 -7.898 1.00 0.91 O ATOM 173 CG2 THR A 12 0.554 -1.113 -8.816 1.00 0.97 C ATOM 0 H THR A 12 2.134 -1.079 -5.548 1.00 0.28 H new ATOM 0 HA THR A 12 1.929 -3.085 -7.693 1.00 0.27 H new ATOM 0 HB THR A 12 2.635 -1.259 -9.285 1.00 0.30 H new ATOM 0 HG1 THR A 12 2.129 0.917 -8.580 1.00 0.91 H new ATOM 0 HG21 THR A 12 0.357 -0.347 -9.566 1.00 0.97 H new ATOM 0 HG22 THR A 12 0.328 -2.095 -9.232 1.00 0.97 H new ATOM 0 HG23 THR A 12 -0.074 -0.936 -7.943 1.00 0.97 H new ATOM 181 N GLY A 13 4.249 -3.174 -6.307 1.00 0.29 N ATOM 182 CA GLY A 13 5.662 -3.381 -6.047 1.00 0.33 C ATOM 183 C GLY A 13 6.446 -3.729 -7.296 1.00 0.37 C ATOM 184 O GLY A 13 6.571 -4.899 -7.654 1.00 0.45 O ATOM 0 H GLY A 13 3.625 -3.787 -5.782 1.00 0.29 H new ATOM 0 HA2 GLY A 13 6.080 -2.479 -5.601 1.00 0.33 H new ATOM 0 HA3 GLY A 13 5.778 -4.181 -5.316 1.00 0.33 H new ATOM 188 N PHE A 14 6.975 -2.708 -7.960 1.00 0.34 N ATOM 189 CA PHE A 14 7.759 -2.904 -9.173 1.00 0.41 C ATOM 190 C PHE A 14 8.869 -1.862 -9.261 1.00 0.39 C ATOM 191 O PHE A 14 8.654 -0.748 -9.737 1.00 0.43 O ATOM 192 CB PHE A 14 6.861 -2.821 -10.407 1.00 0.50 C ATOM 193 CG PHE A 14 7.548 -3.216 -11.683 1.00 0.60 C ATOM 194 CD1 PHE A 14 7.558 -4.537 -12.105 1.00 0.70 C ATOM 195 CD2 PHE A 14 8.192 -2.265 -12.460 1.00 0.69 C ATOM 196 CE1 PHE A 14 8.193 -4.900 -13.277 1.00 0.81 C ATOM 197 CE2 PHE A 14 8.828 -2.623 -13.632 1.00 0.79 C ATOM 198 CZ PHE A 14 8.815 -3.951 -14.047 1.00 0.81 C ATOM 0 H PHE A 14 6.875 -1.733 -7.677 1.00 0.34 H new ATOM 0 HA PHE A 14 8.211 -3.895 -9.136 1.00 0.41 H new ATOM 0 HB2 PHE A 14 5.994 -3.464 -10.258 1.00 0.50 H new ATOM 0 HB3 PHE A 14 6.489 -1.801 -10.506 1.00 0.50 H new ATOM 0 HD1 PHE A 14 7.064 -5.291 -11.510 1.00 0.70 H new ATOM 0 HD2 PHE A 14 8.196 -1.232 -12.145 1.00 0.69 H new ATOM 0 HE1 PHE A 14 8.200 -5.934 -13.588 1.00 0.81 H new ATOM 0 HE2 PHE A 14 9.334 -1.875 -14.224 1.00 0.79 H new ATOM 0 HZ PHE A 14 9.293 -4.234 -14.973 1.00 0.81 H new ATOM 207 N SER A 15 10.055 -2.232 -8.792 1.00 0.40 N ATOM 208 CA SER A 15 11.199 -1.326 -8.804 1.00 0.41 C ATOM 209 C SER A 15 12.101 -1.591 -10.004 1.00 0.43 C ATOM 210 O SER A 15 11.764 -2.378 -10.888 1.00 0.48 O ATOM 211 CB SER A 15 12.000 -1.474 -7.511 1.00 0.39 C ATOM 212 OG SER A 15 11.164 -1.335 -6.376 1.00 0.76 O ATOM 0 H SER A 15 10.250 -3.153 -8.399 1.00 0.40 H new ATOM 0 HA SER A 15 10.820 -0.307 -8.881 1.00 0.41 H new ATOM 0 HB2 SER A 15 12.487 -2.449 -7.491 1.00 0.39 H new ATOM 0 HB3 SER A 15 12.789 -0.723 -7.480 1.00 0.39 H new ATOM 0 HG SER A 15 10.687 -2.176 -6.216 1.00 0.76 H new ATOM 217 N ARG A 16 13.250 -0.924 -10.025 1.00 0.57 N ATOM 218 CA ARG A 16 14.208 -1.083 -11.110 1.00 0.61 C ATOM 219 C ARG A 16 15.127 -2.273 -10.848 1.00 0.59 C ATOM 220 O ARG A 16 15.687 -2.854 -11.778 1.00 0.63 O ATOM 221 CB ARG A 16 15.041 0.190 -11.280 1.00 0.69 C ATOM 222 CG ARG A 16 14.244 1.387 -11.777 1.00 1.14 C ATOM 223 CD ARG A 16 13.287 1.913 -10.718 1.00 1.37 C ATOM 224 NE ARG A 16 13.972 2.226 -9.467 1.00 2.19 N ATOM 225 CZ ARG A 16 13.347 2.650 -8.374 1.00 2.67 C ATOM 226 NH1 ARG A 16 12.029 2.803 -8.378 1.00 2.41 N ATOM 227 NH2 ARG A 16 14.038 2.920 -7.275 1.00 3.58 N ATOM 0 H ARG A 16 13.540 -0.267 -9.301 1.00 0.57 H new ATOM 0 HA ARG A 16 13.651 -1.267 -12.029 1.00 0.61 H new ATOM 0 HB2 ARG A 16 15.499 0.443 -10.324 1.00 0.69 H new ATOM 0 HB3 ARG A 16 15.853 -0.009 -11.980 1.00 0.69 H new ATOM 0 HG2 ARG A 16 14.929 2.181 -12.073 1.00 1.14 H new ATOM 0 HG3 ARG A 16 13.681 1.104 -12.666 1.00 1.14 H new ATOM 0 HD2 ARG A 16 12.789 2.808 -11.092 1.00 1.37 H new ATOM 0 HD3 ARG A 16 12.511 1.171 -10.530 1.00 1.37 H new ATOM 0 HE ARG A 16 14.985 2.113 -9.430 1.00 2.19 H new ATOM 0 HH11 ARG A 16 11.494 2.595 -9.221 1.00 2.41 H new ATOM 0 HH12 ARG A 16 11.551 3.129 -7.538 1.00 2.41 H new ATOM 0 HH21 ARG A 16 15.051 2.802 -7.268 1.00 3.58 H new ATOM 0 HH22 ARG A 16 13.556 3.245 -6.437 1.00 3.58 H new ATOM 238 N ASP A 17 15.278 -2.629 -9.576 1.00 0.58 N ATOM 239 CA ASP A 17 16.129 -3.747 -9.191 1.00 0.63 C ATOM 240 C ASP A 17 15.742 -4.282 -7.815 1.00 0.57 C ATOM 241 O ASP A 17 16.602 -4.677 -7.028 1.00 0.62 O ATOM 242 CB ASP A 17 17.596 -3.315 -9.188 1.00 0.77 C ATOM 243 CG ASP A 17 17.833 -2.075 -8.347 1.00 1.61 C ATOM 244 OD1 ASP A 17 17.740 -0.958 -8.897 1.00 2.48 O ATOM 245 OD2 ASP A 17 18.114 -2.223 -7.139 1.00 1.86 O ATOM 0 H ASP A 17 14.821 -2.158 -8.795 1.00 0.58 H new ATOM 0 HA ASP A 17 15.990 -4.545 -9.920 1.00 0.63 H new ATOM 0 HB2 ASP A 17 18.211 -4.131 -8.809 1.00 0.77 H new ATOM 0 HB3 ASP A 17 17.917 -3.123 -10.212 1.00 0.77 H new ATOM 249 N ILE A 18 14.440 -4.301 -7.533 1.00 0.51 N ATOM 250 CA ILE A 18 13.939 -4.790 -6.251 1.00 0.50 C ATOM 251 C ILE A 18 14.602 -6.111 -5.863 1.00 0.50 C ATOM 252 O ILE A 18 14.633 -7.059 -6.649 1.00 0.57 O ATOM 253 CB ILE A 18 12.404 -4.974 -6.281 1.00 0.48 C ATOM 254 CG1 ILE A 18 11.902 -5.550 -4.954 1.00 0.52 C ATOM 255 CG2 ILE A 18 11.994 -5.866 -7.442 1.00 0.47 C ATOM 256 CD1 ILE A 18 10.406 -5.780 -4.922 1.00 0.56 C ATOM 0 H ILE A 18 13.714 -3.983 -8.175 1.00 0.51 H new ATOM 0 HA ILE A 18 14.190 -4.037 -5.504 1.00 0.50 H new ATOM 0 HB ILE A 18 11.946 -3.995 -6.423 1.00 0.48 H new ATOM 0 HG12 ILE A 18 12.411 -6.495 -4.762 1.00 0.52 H new ATOM 0 HG13 ILE A 18 12.174 -4.871 -4.146 1.00 0.52 H new ATOM 0 HG21 ILE A 18 10.910 -5.983 -7.446 1.00 0.47 H new ATOM 0 HG22 ILE A 18 12.313 -5.412 -8.380 1.00 0.47 H new ATOM 0 HG23 ILE A 18 12.464 -6.843 -7.334 1.00 0.47 H new ATOM 0 HD11 ILE A 18 10.121 -6.189 -3.953 1.00 0.56 H new ATOM 0 HD12 ILE A 18 9.889 -4.834 -5.083 1.00 0.56 H new ATOM 0 HD13 ILE A 18 10.129 -6.483 -5.708 1.00 0.56 H new ATOM 267 N SER A 19 15.136 -6.163 -4.646 1.00 0.57 N ATOM 268 CA SER A 19 15.803 -7.362 -4.148 1.00 0.59 C ATOM 269 C SER A 19 14.787 -8.416 -3.714 1.00 0.52 C ATOM 270 O SER A 19 13.640 -8.092 -3.405 1.00 0.50 O ATOM 271 CB SER A 19 16.721 -7.005 -2.976 1.00 0.70 C ATOM 272 OG SER A 19 17.735 -6.102 -3.379 1.00 1.50 O ATOM 0 H SER A 19 15.120 -5.386 -3.985 1.00 0.57 H new ATOM 0 HA SER A 19 16.401 -7.779 -4.959 1.00 0.59 H new ATOM 0 HB2 SER A 19 16.134 -6.562 -2.172 1.00 0.70 H new ATOM 0 HB3 SER A 19 17.175 -7.912 -2.576 1.00 0.70 H new ATOM 0 HG SER A 19 18.307 -5.889 -2.612 1.00 1.50 H new ATOM 277 N PRO A 20 15.198 -9.698 -3.687 1.00 0.54 N ATOM 278 CA PRO A 20 14.318 -10.801 -3.289 1.00 0.51 C ATOM 279 C PRO A 20 13.998 -10.783 -1.799 1.00 0.53 C ATOM 280 O PRO A 20 12.959 -11.281 -1.373 1.00 0.51 O ATOM 281 CB PRO A 20 15.125 -12.048 -3.643 1.00 0.55 C ATOM 282 CG PRO A 20 16.546 -11.605 -3.595 1.00 0.61 C ATOM 283 CD PRO A 20 16.549 -10.170 -4.045 1.00 0.61 C ATOM 0 HA PRO A 20 13.351 -10.746 -3.788 1.00 0.51 H new ATOM 0 HB2 PRO A 20 14.938 -12.855 -2.935 1.00 0.55 H new ATOM 0 HB3 PRO A 20 14.860 -12.423 -4.631 1.00 0.55 H new ATOM 0 HG2 PRO A 20 16.950 -11.698 -2.587 1.00 0.61 H new ATOM 0 HG3 PRO A 20 17.168 -12.219 -4.246 1.00 0.61 H new ATOM 0 HD2 PRO A 20 17.324 -9.592 -3.541 1.00 0.61 H new ATOM 0 HD3 PRO A 20 16.734 -10.085 -5.116 1.00 0.61 H new ATOM 288 N ALA A 21 14.899 -10.212 -1.010 1.00 0.58 N ATOM 289 CA ALA A 21 14.702 -10.130 0.431 1.00 0.64 C ATOM 290 C ALA A 21 13.329 -9.550 0.756 1.00 0.62 C ATOM 291 O ALA A 21 12.601 -10.082 1.593 1.00 0.65 O ATOM 292 CB ALA A 21 15.795 -9.284 1.066 1.00 0.71 C ATOM 0 H ALA A 21 15.771 -9.800 -1.342 1.00 0.58 H new ATOM 0 HA ALA A 21 14.755 -11.138 0.842 1.00 0.64 H new ATOM 0 HB1 ALA A 21 15.635 -9.231 2.143 1.00 0.71 H new ATOM 0 HB2 ALA A 21 16.767 -9.735 0.865 1.00 0.71 H new ATOM 0 HB3 ALA A 21 15.767 -8.279 0.646 1.00 0.71 H new ATOM 298 N TYR A 22 12.988 -8.455 0.086 1.00 0.60 N ATOM 299 CA TYR A 22 11.701 -7.798 0.295 1.00 0.61 C ATOM 300 C TYR A 22 10.622 -8.421 -0.583 1.00 0.54 C ATOM 301 O TYR A 22 9.477 -8.582 -0.161 1.00 0.57 O ATOM 302 CB TYR A 22 11.814 -6.302 -0.001 1.00 0.66 C ATOM 303 CG TYR A 22 12.805 -5.578 0.882 1.00 0.90 C ATOM 304 CD1 TYR A 22 12.453 -5.166 2.161 1.00 0.99 C ATOM 305 CD2 TYR A 22 14.092 -5.304 0.436 1.00 1.28 C ATOM 306 CE1 TYR A 22 13.357 -4.503 2.972 1.00 1.34 C ATOM 307 CE2 TYR A 22 15.000 -4.642 1.239 1.00 1.72 C ATOM 308 CZ TYR A 22 14.627 -4.243 2.504 1.00 1.72 C ATOM 309 OH TYR A 22 15.529 -3.581 3.306 1.00 2.17 O ATOM 0 H TYR A 22 13.584 -8.003 -0.607 1.00 0.60 H new ATOM 0 HA TYR A 22 11.418 -7.935 1.339 1.00 0.61 H new ATOM 0 HB2 TYR A 22 12.105 -6.168 -1.043 1.00 0.66 H new ATOM 0 HB3 TYR A 22 10.833 -5.843 0.118 1.00 0.66 H new ATOM 0 HD1 TYR A 22 11.457 -5.366 2.528 1.00 0.99 H new ATOM 0 HD2 TYR A 22 14.387 -5.614 -0.555 1.00 1.28 H new ATOM 0 HE1 TYR A 22 13.069 -4.191 3.965 1.00 1.34 H new ATOM 0 HE2 TYR A 22 15.997 -4.438 0.877 1.00 1.72 H new ATOM 0 HH TYR A 22 16.378 -3.478 2.828 1.00 2.17 H new ATOM 318 N ARG A 23 10.999 -8.773 -1.808 1.00 0.48 N ATOM 319 CA ARG A 23 10.068 -9.370 -2.760 1.00 0.44 C ATOM 320 C ARG A 23 9.621 -10.755 -2.307 1.00 0.45 C ATOM 321 O ARG A 23 8.430 -11.008 -2.131 1.00 0.45 O ATOM 322 CB ARG A 23 10.717 -9.461 -4.142 1.00 0.45 C ATOM 323 CG ARG A 23 9.791 -10.010 -5.213 1.00 0.54 C ATOM 324 CD ARG A 23 8.617 -9.077 -5.470 1.00 0.53 C ATOM 325 NE ARG A 23 7.866 -9.467 -6.659 1.00 0.70 N ATOM 326 CZ ARG A 23 6.900 -8.728 -7.194 1.00 1.08 C ATOM 327 NH1 ARG A 23 6.551 -7.579 -6.632 1.00 1.57 N ATOM 328 NH2 ARG A 23 6.280 -9.140 -8.293 1.00 1.47 N ATOM 0 H ARG A 23 11.947 -8.655 -2.166 1.00 0.48 H new ATOM 0 HA ARG A 23 9.187 -8.730 -2.813 1.00 0.44 H new ATOM 0 HB2 ARG A 23 11.057 -8.469 -4.441 1.00 0.45 H new ATOM 0 HB3 ARG A 23 11.601 -10.095 -4.078 1.00 0.45 H new ATOM 0 HG2 ARG A 23 10.349 -10.156 -6.138 1.00 0.54 H new ATOM 0 HG3 ARG A 23 9.419 -10.988 -4.907 1.00 0.54 H new ATOM 0 HD2 ARG A 23 7.954 -9.079 -4.604 1.00 0.53 H new ATOM 0 HD3 ARG A 23 8.982 -8.057 -5.589 1.00 0.53 H new ATOM 0 HE ARG A 23 8.095 -10.356 -7.104 1.00 0.70 H new ATOM 0 HH11 ARG A 23 7.024 -7.260 -5.787 1.00 1.57 H new ATOM 0 HH12 ARG A 23 5.809 -7.014 -7.045 1.00 1.57 H new ATOM 0 HH21 ARG A 23 6.545 -10.024 -8.727 1.00 1.47 H new ATOM 0 HH22 ARG A 23 5.538 -8.572 -8.703 1.00 1.47 H new ATOM 339 N GLN A 24 10.586 -11.652 -2.119 1.00 0.49 N ATOM 340 CA GLN A 24 10.296 -13.020 -1.691 1.00 0.55 C ATOM 341 C GLN A 24 9.277 -13.047 -0.554 1.00 0.58 C ATOM 342 O GLN A 24 8.502 -13.995 -0.427 1.00 0.66 O ATOM 343 CB GLN A 24 11.584 -13.716 -1.251 1.00 0.69 C ATOM 344 CG GLN A 24 11.381 -15.165 -0.840 1.00 1.52 C ATOM 345 CD GLN A 24 10.836 -16.017 -1.968 1.00 2.03 C ATOM 346 OE1 GLN A 24 9.623 -16.152 -2.131 1.00 2.61 O ATOM 347 NE2 GLN A 24 11.732 -16.600 -2.757 1.00 2.69 N ATOM 0 H GLN A 24 11.578 -11.456 -2.256 1.00 0.49 H new ATOM 0 HA GLN A 24 9.867 -13.551 -2.541 1.00 0.55 H new ATOM 0 HB2 GLN A 24 12.306 -13.676 -2.067 1.00 0.69 H new ATOM 0 HB3 GLN A 24 12.017 -13.167 -0.415 1.00 0.69 H new ATOM 0 HG2 GLN A 24 12.331 -15.580 -0.502 1.00 1.52 H new ATOM 0 HG3 GLN A 24 10.695 -15.207 0.006 1.00 1.52 H new ATOM 0 HE21 GLN A 24 12.728 -16.462 -2.587 1.00 2.69 H new ATOM 0 HE22 GLN A 24 11.424 -17.186 -3.533 1.00 2.69 H new ATOM 354 N LYS A 25 9.281 -12.002 0.267 1.00 0.59 N ATOM 355 CA LYS A 25 8.355 -11.912 1.391 1.00 0.68 C ATOM 356 C LYS A 25 6.926 -11.681 0.907 1.00 0.61 C ATOM 357 O LYS A 25 5.980 -12.264 1.435 1.00 0.71 O ATOM 358 CB LYS A 25 8.776 -10.788 2.339 1.00 0.79 C ATOM 359 CG LYS A 25 10.101 -11.052 3.038 1.00 0.99 C ATOM 360 CD LYS A 25 10.028 -12.286 3.923 1.00 1.43 C ATOM 361 CE LYS A 25 11.370 -12.589 4.570 1.00 2.05 C ATOM 362 NZ LYS A 25 11.835 -11.470 5.437 1.00 2.59 N ATOM 0 H LYS A 25 9.914 -11.207 0.176 1.00 0.59 H new ATOM 0 HA LYS A 25 8.385 -12.860 1.929 1.00 0.68 H new ATOM 0 HB2 LYS A 25 8.849 -9.857 1.777 1.00 0.79 H new ATOM 0 HB3 LYS A 25 7.999 -10.646 3.090 1.00 0.79 H new ATOM 0 HG2 LYS A 25 10.886 -11.183 2.294 1.00 0.99 H new ATOM 0 HG3 LYS A 25 10.374 -10.186 3.641 1.00 0.99 H new ATOM 0 HD2 LYS A 25 9.276 -12.136 4.697 1.00 1.43 H new ATOM 0 HD3 LYS A 25 9.708 -13.142 3.329 1.00 1.43 H new ATOM 0 HE2 LYS A 25 11.289 -13.499 5.164 1.00 2.05 H new ATOM 0 HE3 LYS A 25 12.112 -12.780 3.795 1.00 2.05 H new ATOM 0 HZ1 LYS A 25 12.650 -11.784 6.001 1.00 2.59 H new ATOM 0 HZ2 LYS A 25 12.115 -10.664 4.843 1.00 2.59 H new ATOM 0 HZ3 LYS A 25 11.065 -11.180 6.073 1.00 2.59 H new ATOM 372 N LEU A 26 6.776 -10.826 -0.101 1.00 0.55 N ATOM 373 CA LEU A 26 5.460 -10.526 -0.653 1.00 0.57 C ATOM 374 C LEU A 26 4.943 -11.699 -1.477 1.00 0.60 C ATOM 375 O LEU A 26 3.818 -12.159 -1.284 1.00 0.68 O ATOM 376 CB LEU A 26 5.518 -9.264 -1.519 1.00 0.55 C ATOM 377 CG LEU A 26 5.934 -7.993 -0.779 1.00 0.69 C ATOM 378 CD1 LEU A 26 5.928 -6.801 -1.722 1.00 1.30 C ATOM 379 CD2 LEU A 26 5.012 -7.743 0.406 1.00 1.29 C ATOM 0 H LEU A 26 7.547 -10.331 -0.550 1.00 0.55 H new ATOM 0 HA LEU A 26 4.775 -10.353 0.177 1.00 0.57 H new ATOM 0 HB2 LEU A 26 6.217 -9.435 -2.338 1.00 0.55 H new ATOM 0 HB3 LEU A 26 4.537 -9.102 -1.965 1.00 0.55 H new ATOM 0 HG LEU A 26 6.949 -8.128 -0.404 1.00 0.69 H new ATOM 0 HD11 LEU A 26 6.227 -5.905 -1.178 1.00 1.30 H new ATOM 0 HD12 LEU A 26 6.627 -6.980 -2.539 1.00 1.30 H new ATOM 0 HD13 LEU A 26 4.925 -6.662 -2.127 1.00 1.30 H new ATOM 0 HD21 LEU A 26 5.322 -6.834 0.922 1.00 1.29 H new ATOM 0 HD22 LEU A 26 3.988 -7.628 0.052 1.00 1.29 H new ATOM 0 HD23 LEU A 26 5.066 -8.587 1.093 1.00 1.29 H new ATOM 390 N LEU A 27 5.773 -12.177 -2.398 1.00 0.59 N ATOM 391 CA LEU A 27 5.405 -13.298 -3.249 1.00 0.71 C ATOM 392 C LEU A 27 4.945 -14.487 -2.412 1.00 0.82 C ATOM 393 O LEU A 27 4.042 -15.225 -2.805 1.00 0.95 O ATOM 394 CB LEU A 27 6.589 -13.709 -4.128 1.00 0.75 C ATOM 395 CG LEU A 27 7.099 -12.623 -5.078 1.00 0.71 C ATOM 396 CD1 LEU A 27 8.253 -13.150 -5.916 1.00 0.82 C ATOM 397 CD2 LEU A 27 5.974 -12.126 -5.972 1.00 0.77 C ATOM 0 H LEU A 27 6.706 -11.804 -2.573 1.00 0.59 H new ATOM 0 HA LEU A 27 4.579 -12.982 -3.887 1.00 0.71 H new ATOM 0 HB2 LEU A 27 7.410 -14.020 -3.482 1.00 0.75 H new ATOM 0 HB3 LEU A 27 6.299 -14.579 -4.717 1.00 0.75 H new ATOM 0 HG LEU A 27 7.460 -11.785 -4.482 1.00 0.71 H new ATOM 0 HD11 LEU A 27 8.604 -12.365 -6.586 1.00 0.82 H new ATOM 0 HD12 LEU A 27 9.067 -13.459 -5.261 1.00 0.82 H new ATOM 0 HD13 LEU A 27 7.916 -14.004 -6.503 1.00 0.82 H new ATOM 0 HD21 LEU A 27 6.355 -11.354 -6.641 1.00 0.77 H new ATOM 0 HD22 LEU A 27 5.583 -12.956 -6.561 1.00 0.77 H new ATOM 0 HD23 LEU A 27 5.176 -11.711 -5.356 1.00 0.77 H new ATOM 408 N SER A 28 5.571 -14.666 -1.252 1.00 0.84 N ATOM 409 CA SER A 28 5.227 -15.765 -0.361 1.00 0.98 C ATOM 410 C SER A 28 3.954 -15.459 0.419 1.00 0.89 C ATOM 411 O SER A 28 3.224 -16.367 0.818 1.00 0.99 O ATOM 412 CB SER A 28 6.377 -16.042 0.610 1.00 1.15 C ATOM 413 OG SER A 28 7.560 -16.398 -0.087 1.00 1.64 O ATOM 0 H SER A 28 6.319 -14.063 -0.909 1.00 0.84 H new ATOM 0 HA SER A 28 5.053 -16.651 -0.972 1.00 0.98 H new ATOM 0 HB2 SER A 28 6.563 -15.158 1.220 1.00 1.15 H new ATOM 0 HB3 SER A 28 6.097 -16.846 1.291 1.00 1.15 H new ATOM 0 HG SER A 28 8.187 -15.645 -0.072 1.00 1.64 H new ATOM 418 N LEU A 29 3.691 -14.174 0.634 1.00 0.78 N ATOM 419 CA LEU A 29 2.505 -13.750 1.368 1.00 0.78 C ATOM 420 C LEU A 29 1.274 -13.767 0.467 1.00 0.74 C ATOM 421 O LEU A 29 0.146 -13.898 0.942 1.00 0.82 O ATOM 422 CB LEU A 29 2.710 -12.348 1.948 1.00 0.86 C ATOM 423 CG LEU A 29 1.614 -11.880 2.905 1.00 1.06 C ATOM 424 CD1 LEU A 29 1.547 -12.788 4.123 1.00 1.64 C ATOM 425 CD2 LEU A 29 1.857 -10.438 3.324 1.00 1.42 C ATOM 0 H LEU A 29 4.283 -13.409 0.310 1.00 0.78 H new ATOM 0 HA LEU A 29 2.344 -14.452 2.186 1.00 0.78 H new ATOM 0 HB2 LEU A 29 3.665 -12.324 2.473 1.00 0.86 H new ATOM 0 HB3 LEU A 29 2.781 -11.637 1.125 1.00 0.86 H new ATOM 0 HG LEU A 29 0.656 -11.931 2.387 1.00 1.06 H new ATOM 0 HD11 LEU A 29 0.761 -12.440 4.794 1.00 1.64 H new ATOM 0 HD12 LEU A 29 1.328 -13.807 3.805 1.00 1.64 H new ATOM 0 HD13 LEU A 29 2.504 -12.768 4.644 1.00 1.64 H new ATOM 0 HD21 LEU A 29 1.068 -10.119 4.005 1.00 1.42 H new ATOM 0 HD22 LEU A 29 2.822 -10.362 3.825 1.00 1.42 H new ATOM 0 HD23 LEU A 29 1.855 -9.798 2.442 1.00 1.42 H new ATOM 436 N GLY A 30 1.498 -13.635 -0.837 1.00 0.68 N ATOM 437 CA GLY A 30 0.399 -13.641 -1.784 1.00 0.73 C ATOM 438 C GLY A 30 0.059 -12.258 -2.311 1.00 0.71 C ATOM 439 O GLY A 30 -0.920 -12.093 -3.038 1.00 0.82 O ATOM 0 H GLY A 30 2.422 -13.524 -1.254 1.00 0.68 H new ATOM 0 HA2 GLY A 30 0.653 -14.290 -2.622 1.00 0.73 H new ATOM 0 HA3 GLY A 30 -0.483 -14.068 -1.306 1.00 0.73 H new ATOM 443 N MET A 31 0.863 -11.261 -1.950 1.00 0.63 N ATOM 444 CA MET A 31 0.628 -9.893 -2.399 1.00 0.66 C ATOM 445 C MET A 31 1.515 -9.551 -3.591 1.00 0.56 C ATOM 446 O MET A 31 2.678 -9.179 -3.429 1.00 0.54 O ATOM 447 CB MET A 31 0.879 -8.906 -1.257 1.00 0.74 C ATOM 448 CG MET A 31 -0.241 -8.863 -0.228 1.00 0.94 C ATOM 449 SD MET A 31 -0.590 -10.479 0.493 1.00 1.95 S ATOM 450 CE MET A 31 -1.922 -10.066 1.617 1.00 2.55 C ATOM 0 H MET A 31 1.680 -11.375 -1.350 1.00 0.63 H new ATOM 0 HA MET A 31 -0.413 -9.814 -2.712 1.00 0.66 H new ATOM 0 HB2 MET A 31 1.810 -9.172 -0.757 1.00 0.74 H new ATOM 0 HB3 MET A 31 1.015 -7.908 -1.674 1.00 0.74 H new ATOM 0 HG2 MET A 31 0.028 -8.166 0.566 1.00 0.94 H new ATOM 0 HG3 MET A 31 -1.145 -8.477 -0.698 1.00 0.94 H new ATOM 0 HE1 MET A 31 -2.249 -10.965 2.140 1.00 2.55 H new ATOM 0 HE2 MET A 31 -1.572 -9.331 2.342 1.00 2.55 H new ATOM 0 HE3 MET A 31 -2.757 -9.650 1.054 1.00 2.55 H new ATOM 458 N LEU A 32 0.959 -9.691 -4.789 1.00 0.56 N ATOM 459 CA LEU A 32 1.688 -9.394 -6.017 1.00 0.49 C ATOM 460 C LEU A 32 1.214 -8.070 -6.612 1.00 0.44 C ATOM 461 O LEU A 32 0.110 -7.615 -6.313 1.00 0.45 O ATOM 462 CB LEU A 32 1.501 -10.525 -7.031 1.00 0.52 C ATOM 463 CG LEU A 32 2.071 -11.881 -6.606 1.00 0.59 C ATOM 464 CD1 LEU A 32 1.344 -12.411 -5.381 1.00 0.69 C ATOM 465 CD2 LEU A 32 1.983 -12.880 -7.751 1.00 0.66 C ATOM 0 H LEU A 32 0.001 -10.010 -4.936 1.00 0.56 H new ATOM 0 HA LEU A 32 2.748 -9.308 -5.778 1.00 0.49 H new ATOM 0 HB2 LEU A 32 0.435 -10.642 -7.228 1.00 0.52 H new ATOM 0 HB3 LEU A 32 1.969 -10.230 -7.970 1.00 0.52 H new ATOM 0 HG LEU A 32 3.121 -11.743 -6.347 1.00 0.59 H new ATOM 0 HD11 LEU A 32 1.765 -13.375 -5.097 1.00 0.69 H new ATOM 0 HD12 LEU A 32 1.459 -11.707 -4.557 1.00 0.69 H new ATOM 0 HD13 LEU A 32 0.285 -12.531 -5.610 1.00 0.69 H new ATOM 0 HD21 LEU A 32 2.393 -13.838 -7.430 1.00 0.66 H new ATOM 0 HD22 LEU A 32 0.940 -13.010 -8.041 1.00 0.66 H new ATOM 0 HD23 LEU A 32 2.553 -12.508 -8.603 1.00 0.66 H new ATOM 476 N PRO A 33 2.039 -7.435 -7.462 1.00 0.41 N ATOM 477 CA PRO A 33 1.693 -6.160 -8.091 1.00 0.40 C ATOM 478 C PRO A 33 0.229 -6.099 -8.513 1.00 0.38 C ATOM 479 O PRO A 33 -0.173 -6.717 -9.500 1.00 0.51 O ATOM 480 CB PRO A 33 2.612 -6.122 -9.307 1.00 0.43 C ATOM 481 CG PRO A 33 3.832 -6.865 -8.872 1.00 0.45 C ATOM 482 CD PRO A 33 3.369 -7.913 -7.887 1.00 0.43 C ATOM 0 HA PRO A 33 1.820 -5.314 -7.415 1.00 0.40 H new ATOM 0 HB2 PRO A 33 2.146 -6.594 -10.172 1.00 0.43 H new ATOM 0 HB3 PRO A 33 2.851 -5.098 -9.593 1.00 0.43 H new ATOM 0 HG2 PRO A 33 4.329 -7.327 -9.725 1.00 0.45 H new ATOM 0 HG3 PRO A 33 4.553 -6.190 -8.410 1.00 0.45 H new ATOM 0 HD2 PRO A 33 3.311 -8.898 -8.349 1.00 0.43 H new ATOM 0 HD3 PRO A 33 4.052 -7.997 -7.042 1.00 0.43 H new ATOM 487 N GLY A 34 -0.562 -5.348 -7.755 1.00 0.34 N ATOM 488 CA GLY A 34 -1.978 -5.222 -8.050 1.00 0.33 C ATOM 489 C GLY A 34 -2.848 -5.581 -6.860 1.00 0.31 C ATOM 490 O GLY A 34 -3.940 -6.126 -7.025 1.00 0.40 O ATOM 0 H GLY A 34 -0.247 -4.823 -6.939 1.00 0.34 H new ATOM 0 HA2 GLY A 34 -2.193 -4.199 -8.359 1.00 0.33 H new ATOM 0 HA3 GLY A 34 -2.231 -5.869 -8.890 1.00 0.33 H new ATOM 494 N SER A 35 -2.364 -5.276 -5.659 1.00 0.28 N ATOM 495 CA SER A 35 -3.103 -5.572 -4.436 1.00 0.28 C ATOM 496 C SER A 35 -3.679 -4.294 -3.837 1.00 0.28 C ATOM 497 O SER A 35 -3.415 -3.200 -4.327 1.00 0.37 O ATOM 498 CB SER A 35 -2.193 -6.264 -3.419 1.00 0.31 C ATOM 499 OG SER A 35 -2.896 -6.559 -2.224 1.00 0.62 O ATOM 0 H SER A 35 -1.463 -4.824 -5.507 1.00 0.28 H new ATOM 0 HA SER A 35 -3.926 -6.242 -4.686 1.00 0.28 H new ATOM 0 HB2 SER A 35 -1.796 -7.184 -3.848 1.00 0.31 H new ATOM 0 HB3 SER A 35 -1.340 -5.624 -3.194 1.00 0.31 H new ATOM 0 HG SER A 35 -2.257 -6.699 -1.494 1.00 0.62 H new ATOM 504 N SER A 36 -4.473 -4.440 -2.779 1.00 0.25 N ATOM 505 CA SER A 36 -5.084 -3.287 -2.122 1.00 0.25 C ATOM 506 C SER A 36 -4.836 -3.320 -0.617 1.00 0.23 C ATOM 507 O SER A 36 -4.806 -4.388 -0.005 1.00 0.28 O ATOM 508 CB SER A 36 -6.587 -3.252 -2.401 1.00 0.30 C ATOM 509 OG SER A 36 -7.217 -4.441 -1.955 1.00 1.30 O ATOM 0 H SER A 36 -4.708 -5.340 -2.360 1.00 0.25 H new ATOM 0 HA SER A 36 -4.624 -2.386 -2.527 1.00 0.25 H new ATOM 0 HB2 SER A 36 -7.033 -2.392 -1.902 1.00 0.30 H new ATOM 0 HB3 SER A 36 -6.759 -3.125 -3.470 1.00 0.30 H new ATOM 0 HG SER A 36 -8.178 -4.393 -2.143 1.00 1.30 H new ATOM 514 N PHE A 37 -4.661 -2.142 -0.024 1.00 0.22 N ATOM 515 CA PHE A 37 -4.417 -2.037 1.410 1.00 0.23 C ATOM 516 C PHE A 37 -4.918 -0.703 1.954 1.00 0.23 C ATOM 517 O PHE A 37 -5.251 0.206 1.194 1.00 0.33 O ATOM 518 CB PHE A 37 -2.924 -2.183 1.707 1.00 0.25 C ATOM 519 CG PHE A 37 -2.102 -1.017 1.233 1.00 0.26 C ATOM 520 CD1 PHE A 37 -1.883 -0.812 -0.121 1.00 0.32 C ATOM 521 CD2 PHE A 37 -1.554 -0.126 2.139 1.00 0.27 C ATOM 522 CE1 PHE A 37 -1.130 0.261 -0.559 1.00 0.36 C ATOM 523 CE2 PHE A 37 -0.801 0.949 1.707 1.00 0.30 C ATOM 524 CZ PHE A 37 -0.575 1.133 0.353 1.00 0.33 C ATOM 0 H PHE A 37 -4.684 -1.248 -0.515 1.00 0.22 H new ATOM 0 HA PHE A 37 -4.964 -2.841 1.902 1.00 0.23 H new ATOM 0 HB2 PHE A 37 -2.785 -2.302 2.782 1.00 0.25 H new ATOM 0 HB3 PHE A 37 -2.555 -3.093 1.235 1.00 0.25 H new ATOM 0 HD1 PHE A 37 -2.305 -1.498 -0.841 1.00 0.32 H new ATOM 0 HD2 PHE A 37 -1.717 -0.273 3.197 1.00 0.27 H new ATOM 0 HE1 PHE A 37 -0.976 0.416 -1.617 1.00 0.36 H new ATOM 0 HE2 PHE A 37 -0.390 1.644 2.424 1.00 0.30 H new ATOM 0 HZ PHE A 37 0.034 1.957 0.013 1.00 0.33 H new ATOM 533 N HIS A 38 -4.966 -0.596 3.279 1.00 0.21 N ATOM 534 CA HIS A 38 -5.417 0.625 3.933 1.00 0.24 C ATOM 535 C HIS A 38 -4.280 1.255 4.732 1.00 0.24 C ATOM 536 O HIS A 38 -3.494 0.553 5.369 1.00 0.40 O ATOM 537 CB HIS A 38 -6.603 0.329 4.855 1.00 0.28 C ATOM 538 CG HIS A 38 -7.803 -0.203 4.135 1.00 1.17 C ATOM 539 ND1 HIS A 38 -8.898 0.575 3.820 1.00 2.13 N ATOM 540 CD2 HIS A 38 -8.080 -1.445 3.671 1.00 1.98 C ATOM 541 CE1 HIS A 38 -9.795 -0.165 3.193 1.00 2.94 C ATOM 542 NE2 HIS A 38 -9.324 -1.394 3.090 1.00 2.82 N ATOM 0 H HIS A 38 -4.697 -1.342 3.920 1.00 0.21 H new ATOM 0 HA HIS A 38 -5.736 1.328 3.164 1.00 0.24 H new ATOM 0 HB2 HIS A 38 -6.294 -0.393 5.611 1.00 0.28 H new ATOM 0 HB3 HIS A 38 -6.881 1.242 5.381 1.00 0.28 H new ATOM 0 HD2 HIS A 38 -7.442 -2.313 3.744 1.00 1.98 H new ATOM 0 HE1 HIS A 38 -10.752 0.177 2.827 1.00 2.94 H new ATOM 0 HE2 HIS A 38 -9.806 -2.178 2.650 1.00 2.82 H new ATOM 550 N VAL A 39 -4.196 2.581 4.695 1.00 0.27 N ATOM 551 CA VAL A 39 -3.152 3.301 5.414 1.00 0.27 C ATOM 552 C VAL A 39 -3.501 3.450 6.890 1.00 0.28 C ATOM 553 O VAL A 39 -4.613 3.846 7.239 1.00 0.40 O ATOM 554 CB VAL A 39 -2.917 4.698 4.809 1.00 0.39 C ATOM 555 CG1 VAL A 39 -1.778 5.409 5.524 1.00 1.28 C ATOM 556 CG2 VAL A 39 -2.638 4.594 3.318 1.00 0.88 C ATOM 0 H VAL A 39 -4.839 3.178 4.175 1.00 0.27 H new ATOM 0 HA VAL A 39 -2.239 2.713 5.319 1.00 0.27 H new ATOM 0 HB VAL A 39 -3.823 5.288 4.946 1.00 0.39 H new ATOM 0 HG11 VAL A 39 -1.629 6.394 5.081 1.00 1.28 H new ATOM 0 HG12 VAL A 39 -2.024 5.520 6.580 1.00 1.28 H new ATOM 0 HG13 VAL A 39 -0.864 4.824 5.424 1.00 1.28 H new ATOM 0 HG21 VAL A 39 -2.475 5.591 2.908 1.00 0.88 H new ATOM 0 HG22 VAL A 39 -1.749 3.985 3.156 1.00 0.88 H new ATOM 0 HG23 VAL A 39 -3.490 4.132 2.820 1.00 0.88 H new ATOM 566 N VAL A 40 -2.544 3.130 7.756 1.00 0.24 N ATOM 567 CA VAL A 40 -2.751 3.229 9.196 1.00 0.34 C ATOM 568 C VAL A 40 -2.312 4.589 9.727 1.00 0.37 C ATOM 569 O VAL A 40 -2.965 5.169 10.594 1.00 0.54 O ATOM 570 CB VAL A 40 -1.984 2.126 9.949 1.00 0.41 C ATOM 571 CG1 VAL A 40 -2.240 2.225 11.446 1.00 0.54 C ATOM 572 CG2 VAL A 40 -2.371 0.753 9.421 1.00 0.43 C ATOM 0 H VAL A 40 -1.618 2.800 7.485 1.00 0.24 H new ATOM 0 HA VAL A 40 -3.820 3.105 9.369 1.00 0.34 H new ATOM 0 HB VAL A 40 -0.917 2.267 9.778 1.00 0.41 H new ATOM 0 HG11 VAL A 40 -1.690 1.438 11.962 1.00 0.54 H new ATOM 0 HG12 VAL A 40 -1.907 3.198 11.808 1.00 0.54 H new ATOM 0 HG13 VAL A 40 -3.306 2.110 11.641 1.00 0.54 H new ATOM 0 HG21 VAL A 40 -1.820 -0.014 9.964 1.00 0.43 H new ATOM 0 HG22 VAL A 40 -3.441 0.598 9.560 1.00 0.43 H new ATOM 0 HG23 VAL A 40 -2.130 0.690 8.360 1.00 0.43 H new ATOM 582 N ARG A 41 -1.200 5.092 9.201 1.00 0.27 N ATOM 583 CA ARG A 41 -0.673 6.385 9.625 1.00 0.31 C ATOM 584 C ARG A 41 0.604 6.727 8.861 1.00 0.31 C ATOM 585 O ARG A 41 1.585 5.987 8.909 1.00 0.40 O ATOM 586 CB ARG A 41 -0.392 6.376 11.128 1.00 0.40 C ATOM 587 CG ARG A 41 0.675 5.376 11.544 1.00 0.47 C ATOM 588 CD ARG A 41 0.875 5.365 13.052 1.00 0.57 C ATOM 589 NE ARG A 41 1.947 4.459 13.454 1.00 1.37 N ATOM 590 CZ ARG A 41 2.138 4.049 14.705 1.00 1.62 C ATOM 591 NH1 ARG A 41 1.329 4.463 15.670 1.00 0.94 N ATOM 592 NH2 ARG A 41 3.137 3.226 14.990 1.00 2.80 N ATOM 0 H ARG A 41 -0.647 4.625 8.482 1.00 0.27 H new ATOM 0 HA ARG A 41 -1.423 7.145 9.406 1.00 0.31 H new ATOM 0 HB2 ARG A 41 -0.082 7.374 11.437 1.00 0.40 H new ATOM 0 HB3 ARG A 41 -1.316 6.150 11.660 1.00 0.40 H new ATOM 0 HG2 ARG A 41 0.391 4.379 11.207 1.00 0.47 H new ATOM 0 HG3 ARG A 41 1.617 5.623 11.053 1.00 0.47 H new ATOM 0 HD2 ARG A 41 1.105 6.374 13.395 1.00 0.57 H new ATOM 0 HD3 ARG A 41 -0.054 5.067 13.539 1.00 0.57 H new ATOM 0 HE ARG A 41 2.586 4.121 12.734 1.00 1.37 H new ATOM 0 HH11 ARG A 41 0.559 5.096 15.454 1.00 0.94 H new ATOM 0 HH12 ARG A 41 1.476 4.148 16.629 1.00 0.94 H new ATOM 0 HH21 ARG A 41 3.761 2.906 14.249 1.00 2.80 H new ATOM 0 HH22 ARG A 41 3.282 2.913 15.950 1.00 2.80 H new ATOM 603 N VAL A 42 0.586 7.856 8.162 1.00 0.33 N ATOM 604 CA VAL A 42 1.741 8.293 7.388 1.00 0.39 C ATOM 605 C VAL A 42 1.872 9.813 7.405 1.00 0.43 C ATOM 606 O VAL A 42 0.907 10.525 7.681 1.00 0.49 O ATOM 607 CB VAL A 42 1.650 7.812 5.926 1.00 0.52 C ATOM 608 CG1 VAL A 42 0.384 8.336 5.266 1.00 0.97 C ATOM 609 CG2 VAL A 42 2.883 8.239 5.146 1.00 1.20 C ATOM 0 H VAL A 42 -0.216 8.485 8.116 1.00 0.33 H new ATOM 0 HA VAL A 42 2.621 7.851 7.855 1.00 0.39 H new ATOM 0 HB VAL A 42 1.606 6.723 5.925 1.00 0.52 H new ATOM 0 HG11 VAL A 42 0.339 7.985 4.235 1.00 0.97 H new ATOM 0 HG12 VAL A 42 -0.487 7.973 5.811 1.00 0.97 H new ATOM 0 HG13 VAL A 42 0.392 9.426 5.278 1.00 0.97 H new ATOM 0 HG21 VAL A 42 2.801 7.891 4.116 1.00 1.20 H new ATOM 0 HG22 VAL A 42 2.961 9.326 5.156 1.00 1.20 H new ATOM 0 HG23 VAL A 42 3.772 7.807 5.605 1.00 1.20 H new ATOM 619 N ALA A 43 3.072 10.304 7.113 1.00 0.47 N ATOM 620 CA ALA A 43 3.326 11.740 7.096 1.00 0.55 C ATOM 621 C ALA A 43 3.616 12.228 5.679 1.00 0.69 C ATOM 622 O ALA A 43 4.054 11.455 4.827 1.00 0.81 O ATOM 623 CB ALA A 43 4.483 12.087 8.022 1.00 0.55 C ATOM 0 H ALA A 43 3.883 9.729 6.885 1.00 0.47 H new ATOM 0 HA ALA A 43 2.428 12.245 7.452 1.00 0.55 H new ATOM 0 HB1 ALA A 43 4.659 13.162 7.997 1.00 0.55 H new ATOM 0 HB2 ALA A 43 4.238 11.783 9.040 1.00 0.55 H new ATOM 0 HB3 ALA A 43 5.381 11.565 7.693 1.00 0.55 H new ATOM 629 N PRO A 44 3.373 13.523 5.409 1.00 0.83 N ATOM 630 CA PRO A 44 3.610 14.111 4.090 1.00 1.00 C ATOM 631 C PRO A 44 5.092 14.336 3.813 1.00 0.98 C ATOM 632 O PRO A 44 5.514 14.426 2.659 1.00 1.15 O ATOM 633 CB PRO A 44 2.872 15.447 4.168 1.00 1.14 C ATOM 634 CG PRO A 44 2.919 15.812 5.611 1.00 1.34 C ATOM 635 CD PRO A 44 2.847 14.514 6.371 1.00 1.00 C ATOM 0 HA PRO A 44 3.267 13.462 3.284 1.00 1.00 H new ATOM 0 HB2 PRO A 44 3.355 16.204 3.551 1.00 1.14 H new ATOM 0 HB3 PRO A 44 1.845 15.355 3.815 1.00 1.14 H new ATOM 0 HG2 PRO A 44 3.836 16.352 5.847 1.00 1.34 H new ATOM 0 HG3 PRO A 44 2.088 16.465 5.875 1.00 1.34 H new ATOM 0 HD2 PRO A 44 3.446 14.548 7.281 1.00 1.00 H new ATOM 0 HD3 PRO A 44 1.825 14.280 6.670 1.00 1.00 H new ATOM 640 N LEU A 45 5.881 14.423 4.880 1.00 0.85 N ATOM 641 CA LEU A 45 7.319 14.641 4.755 1.00 0.90 C ATOM 642 C LEU A 45 8.047 13.337 4.444 1.00 0.91 C ATOM 643 O LEU A 45 8.674 13.200 3.394 1.00 1.23 O ATOM 644 CB LEU A 45 7.873 15.251 6.043 1.00 0.90 C ATOM 645 CG LEU A 45 7.198 16.549 6.486 1.00 1.76 C ATOM 646 CD1 LEU A 45 7.875 17.107 7.729 1.00 2.51 C ATOM 647 CD2 LEU A 45 7.219 17.569 5.359 1.00 2.25 C ATOM 0 H LEU A 45 5.549 14.346 5.841 1.00 0.85 H new ATOM 0 HA LEU A 45 7.485 15.332 3.928 1.00 0.90 H new ATOM 0 HB2 LEU A 45 7.778 14.518 6.844 1.00 0.90 H new ATOM 0 HB3 LEU A 45 8.938 15.441 5.909 1.00 0.90 H new ATOM 0 HG LEU A 45 6.159 16.331 6.733 1.00 1.76 H new ATOM 0 HD11 LEU A 45 7.380 18.031 8.029 1.00 2.51 H new ATOM 0 HD12 LEU A 45 7.807 16.380 8.538 1.00 2.51 H new ATOM 0 HD13 LEU A 45 8.924 17.311 7.512 1.00 2.51 H new ATOM 0 HD21 LEU A 45 6.735 18.487 5.690 1.00 2.25 H new ATOM 0 HD22 LEU A 45 8.251 17.783 5.081 1.00 2.25 H new ATOM 0 HD23 LEU A 45 6.686 17.169 4.496 1.00 2.25 H new ATOM 658 N GLY A 46 7.959 12.383 5.365 1.00 0.72 N ATOM 659 CA GLY A 46 8.617 11.103 5.174 1.00 0.72 C ATOM 660 C GLY A 46 8.752 10.330 6.469 1.00 0.66 C ATOM 661 O GLY A 46 9.612 10.636 7.294 1.00 0.77 O ATOM 0 H GLY A 46 7.444 12.473 6.241 1.00 0.72 H new ATOM 0 HA2 GLY A 46 8.051 10.509 4.456 1.00 0.72 H new ATOM 0 HA3 GLY A 46 9.606 11.265 4.745 1.00 0.72 H new ATOM 665 N ASP A 47 7.899 9.328 6.649 1.00 0.53 N ATOM 666 CA ASP A 47 7.923 8.513 7.858 1.00 0.49 C ATOM 667 C ASP A 47 7.497 7.078 7.560 1.00 0.46 C ATOM 668 O ASP A 47 7.021 6.779 6.465 1.00 0.46 O ATOM 669 CB ASP A 47 7.006 9.128 8.919 1.00 0.45 C ATOM 670 CG ASP A 47 7.505 10.474 9.404 1.00 0.78 C ATOM 671 OD1 ASP A 47 7.340 11.469 8.667 1.00 0.94 O ATOM 672 OD2 ASP A 47 8.064 10.535 10.519 1.00 1.07 O ATOM 0 H ASP A 47 7.183 9.061 5.974 1.00 0.53 H new ATOM 0 HA ASP A 47 8.945 8.490 8.237 1.00 0.49 H new ATOM 0 HB2 ASP A 47 6.003 9.242 8.507 1.00 0.45 H new ATOM 0 HB3 ASP A 47 6.927 8.446 9.766 1.00 0.45 H new ATOM 676 N PRO A 48 7.661 6.170 8.539 1.00 0.47 N ATOM 677 CA PRO A 48 7.292 4.768 8.387 1.00 0.47 C ATOM 678 C PRO A 48 5.820 4.539 8.701 1.00 0.37 C ATOM 679 O PRO A 48 5.363 4.793 9.815 1.00 0.38 O ATOM 680 CB PRO A 48 8.177 4.044 9.417 1.00 0.56 C ATOM 681 CG PRO A 48 8.909 5.114 10.177 1.00 0.61 C ATOM 682 CD PRO A 48 8.237 6.422 9.859 1.00 0.53 C ATOM 0 HA PRO A 48 7.436 4.413 7.367 1.00 0.47 H new ATOM 0 HB2 PRO A 48 7.572 3.436 10.089 1.00 0.56 H new ATOM 0 HB3 PRO A 48 8.877 3.371 8.922 1.00 0.56 H new ATOM 0 HG2 PRO A 48 8.877 4.915 11.248 1.00 0.61 H new ATOM 0 HG3 PRO A 48 9.960 5.141 9.889 1.00 0.61 H new ATOM 0 HD2 PRO A 48 7.472 6.674 10.594 1.00 0.53 H new ATOM 0 HD3 PRO A 48 8.947 7.249 9.841 1.00 0.53 H new ATOM 687 N VAL A 49 5.081 4.059 7.708 1.00 0.32 N ATOM 688 CA VAL A 49 3.656 3.811 7.865 1.00 0.26 C ATOM 689 C VAL A 49 3.333 2.323 7.748 1.00 0.28 C ATOM 690 O VAL A 49 4.010 1.581 7.036 1.00 0.39 O ATOM 691 CB VAL A 49 2.846 4.609 6.821 1.00 0.27 C ATOM 692 CG1 VAL A 49 3.412 4.387 5.428 1.00 0.35 C ATOM 693 CG2 VAL A 49 1.368 4.242 6.868 1.00 0.31 C ATOM 0 H VAL A 49 5.448 3.834 6.783 1.00 0.32 H new ATOM 0 HA VAL A 49 3.374 4.144 8.864 1.00 0.26 H new ATOM 0 HB VAL A 49 2.931 5.668 7.066 1.00 0.27 H new ATOM 0 HG11 VAL A 49 2.830 4.957 4.704 1.00 0.35 H new ATOM 0 HG12 VAL A 49 4.450 4.718 5.400 1.00 0.35 H new ATOM 0 HG13 VAL A 49 3.363 3.327 5.180 1.00 0.35 H new ATOM 0 HG21 VAL A 49 0.825 4.821 6.121 1.00 0.31 H new ATOM 0 HG22 VAL A 49 1.250 3.179 6.659 1.00 0.31 H new ATOM 0 HG23 VAL A 49 0.970 4.463 7.858 1.00 0.31 H new ATOM 703 N HIS A 50 2.289 1.901 8.457 1.00 0.29 N ATOM 704 CA HIS A 50 1.864 0.507 8.445 1.00 0.31 C ATOM 705 C HIS A 50 0.682 0.304 7.502 1.00 0.29 C ATOM 706 O HIS A 50 -0.164 1.185 7.353 1.00 0.31 O ATOM 707 CB HIS A 50 1.481 0.060 9.855 1.00 0.34 C ATOM 708 CG HIS A 50 2.614 0.115 10.831 1.00 0.37 C ATOM 709 ND1 HIS A 50 2.991 1.271 11.484 1.00 1.13 N ATOM 710 CD2 HIS A 50 3.456 -0.852 11.266 1.00 1.08 C ATOM 711 CE1 HIS A 50 4.017 1.012 12.275 1.00 0.85 C ATOM 712 NE2 HIS A 50 4.318 -0.269 12.160 1.00 0.68 N ATOM 0 H HIS A 50 1.721 2.508 9.048 1.00 0.29 H new ATOM 0 HA HIS A 50 2.699 -0.097 8.089 1.00 0.31 H new ATOM 0 HB2 HIS A 50 0.669 0.690 10.218 1.00 0.34 H new ATOM 0 HB3 HIS A 50 1.099 -0.960 9.812 1.00 0.34 H new ATOM 0 HD2 HIS A 50 3.450 -1.889 10.965 1.00 1.08 H new ATOM 0 HE1 HIS A 50 4.523 1.726 12.908 1.00 0.85 H new ATOM 0 HE2 HIS A 50 5.070 -0.748 12.656 1.00 0.68 H new ATOM 720 N ILE A 51 0.632 -0.864 6.873 1.00 0.32 N ATOM 721 CA ILE A 51 -0.447 -1.188 5.951 1.00 0.32 C ATOM 722 C ILE A 51 -1.329 -2.296 6.516 1.00 0.32 C ATOM 723 O ILE A 51 -0.832 -3.267 7.087 1.00 0.31 O ATOM 724 CB ILE A 51 0.096 -1.625 4.576 1.00 0.34 C ATOM 725 CG1 ILE A 51 0.893 -2.924 4.702 1.00 0.34 C ATOM 726 CG2 ILE A 51 0.959 -0.525 3.976 1.00 0.36 C ATOM 727 CD1 ILE A 51 1.412 -3.441 3.377 1.00 0.36 C ATOM 0 H ILE A 51 1.327 -1.602 6.985 1.00 0.32 H new ATOM 0 HA ILE A 51 -1.039 -0.282 5.822 1.00 0.32 H new ATOM 0 HB ILE A 51 -0.748 -1.805 3.911 1.00 0.34 H new ATOM 0 HG12 ILE A 51 1.735 -2.761 5.375 1.00 0.34 H new ATOM 0 HG13 ILE A 51 0.262 -3.686 5.159 1.00 0.34 H new ATOM 0 HG21 ILE A 51 1.336 -0.847 3.005 1.00 0.36 H new ATOM 0 HG22 ILE A 51 0.362 0.379 3.852 1.00 0.36 H new ATOM 0 HG23 ILE A 51 1.798 -0.318 4.640 1.00 0.36 H new ATOM 0 HD11 ILE A 51 1.968 -4.364 3.539 1.00 0.36 H new ATOM 0 HD12 ILE A 51 0.573 -3.635 2.708 1.00 0.36 H new ATOM 0 HD13 ILE A 51 2.069 -2.696 2.928 1.00 0.36 H new ATOM 738 N GLU A 52 -2.640 -2.148 6.356 1.00 0.36 N ATOM 739 CA GLU A 52 -3.584 -3.139 6.855 1.00 0.39 C ATOM 740 C GLU A 52 -4.185 -3.944 5.708 1.00 0.42 C ATOM 741 O GLU A 52 -4.638 -3.380 4.711 1.00 0.43 O ATOM 742 CB GLU A 52 -4.699 -2.460 7.655 1.00 0.45 C ATOM 743 CG GLU A 52 -5.679 -3.439 8.283 1.00 1.01 C ATOM 744 CD GLU A 52 -6.753 -2.746 9.098 1.00 1.46 C ATOM 745 OE1 GLU A 52 -6.498 -2.450 10.285 1.00 2.13 O ATOM 746 OE2 GLU A 52 -7.848 -2.499 8.552 1.00 1.91 O ATOM 0 H GLU A 52 -3.071 -1.352 5.885 1.00 0.36 H new ATOM 0 HA GLU A 52 -3.041 -3.821 7.510 1.00 0.39 H new ATOM 0 HB2 GLU A 52 -4.252 -1.851 8.441 1.00 0.45 H new ATOM 0 HB3 GLU A 52 -5.245 -1.782 6.999 1.00 0.45 H new ATOM 0 HG2 GLU A 52 -6.149 -4.031 7.498 1.00 1.01 H new ATOM 0 HG3 GLU A 52 -5.134 -4.133 8.923 1.00 1.01 H new ATOM 751 N THR A 53 -4.182 -5.264 5.854 1.00 0.52 N ATOM 752 CA THR A 53 -4.725 -6.148 4.830 1.00 0.58 C ATOM 753 C THR A 53 -5.552 -7.266 5.456 1.00 0.61 C ATOM 754 O THR A 53 -5.795 -7.269 6.662 1.00 0.60 O ATOM 755 CB THR A 53 -3.606 -6.768 3.970 1.00 0.59 C ATOM 756 OG1 THR A 53 -2.772 -7.608 4.778 1.00 0.55 O ATOM 757 CG2 THR A 53 -2.761 -5.686 3.317 1.00 0.64 C ATOM 0 H THR A 53 -3.809 -5.746 6.672 1.00 0.52 H new ATOM 0 HA THR A 53 -5.365 -5.539 4.191 1.00 0.58 H new ATOM 0 HB THR A 53 -4.072 -7.365 3.187 1.00 0.59 H new ATOM 0 HG1 THR A 53 -2.226 -7.052 5.372 1.00 0.55 H new ATOM 0 HG21 THR A 53 -1.978 -6.149 2.716 1.00 0.64 H new ATOM 0 HG22 THR A 53 -3.392 -5.068 2.678 1.00 0.64 H new ATOM 0 HG23 THR A 53 -2.306 -5.065 4.088 1.00 0.64 H new ATOM 765 N ARG A 54 -5.978 -8.214 4.629 1.00 0.68 N ATOM 766 CA ARG A 54 -6.781 -9.335 5.103 1.00 0.73 C ATOM 767 C ARG A 54 -6.109 -10.041 6.276 1.00 0.67 C ATOM 768 O ARG A 54 -5.301 -10.950 6.089 1.00 0.69 O ATOM 769 CB ARG A 54 -7.032 -10.328 3.965 1.00 0.84 C ATOM 770 CG ARG A 54 -7.741 -9.715 2.769 1.00 1.47 C ATOM 771 CD ARG A 54 -9.061 -9.078 3.171 1.00 1.53 C ATOM 772 NE ARG A 54 -9.760 -8.501 2.026 1.00 2.10 N ATOM 773 CZ ARG A 54 -10.749 -7.620 2.136 1.00 2.32 C ATOM 774 NH1 ARG A 54 -11.149 -7.213 3.331 1.00 1.97 N ATOM 775 NH2 ARG A 54 -11.337 -7.144 1.047 1.00 3.04 N ATOM 0 H ARG A 54 -5.781 -8.229 3.628 1.00 0.68 H new ATOM 0 HA ARG A 54 -7.736 -8.939 5.448 1.00 0.73 H new ATOM 0 HB2 ARG A 54 -6.078 -10.742 3.638 1.00 0.84 H new ATOM 0 HB3 ARG A 54 -7.628 -11.159 4.343 1.00 0.84 H new ATOM 0 HG2 ARG A 54 -7.098 -8.964 2.309 1.00 1.47 H new ATOM 0 HG3 ARG A 54 -7.921 -10.484 2.018 1.00 1.47 H new ATOM 0 HD2 ARG A 54 -9.696 -9.827 3.644 1.00 1.53 H new ATOM 0 HD3 ARG A 54 -8.878 -8.301 3.913 1.00 1.53 H new ATOM 0 HE ARG A 54 -9.474 -8.790 1.091 1.00 2.10 H new ATOM 0 HH11 ARG A 54 -10.698 -7.576 4.171 1.00 1.97 H new ATOM 0 HH12 ARG A 54 -11.908 -6.537 3.412 1.00 1.97 H new ATOM 0 HH21 ARG A 54 -11.030 -7.454 0.125 1.00 3.04 H new ATOM 0 HH22 ARG A 54 -12.096 -6.468 1.131 1.00 3.04 H new ATOM 786 N ARG A 55 -6.445 -9.607 7.485 1.00 0.66 N ATOM 787 CA ARG A 55 -5.893 -10.196 8.699 1.00 0.66 C ATOM 788 C ARG A 55 -4.366 -10.202 8.676 1.00 0.62 C ATOM 789 O ARG A 55 -3.736 -11.159 9.125 1.00 0.70 O ATOM 790 CB ARG A 55 -6.411 -11.624 8.867 1.00 0.73 C ATOM 791 CG ARG A 55 -7.928 -11.725 8.888 1.00 1.06 C ATOM 792 CD ARG A 55 -8.389 -13.172 8.935 1.00 1.67 C ATOM 793 NE ARG A 55 -9.845 -13.282 8.910 1.00 2.43 N ATOM 794 CZ ARG A 55 -10.494 -14.422 8.703 1.00 3.17 C ATOM 795 NH1 ARG A 55 -9.819 -15.547 8.509 1.00 3.34 N ATOM 796 NH2 ARG A 55 -11.821 -14.438 8.689 1.00 4.11 N ATOM 0 H ARG A 55 -7.101 -8.844 7.651 1.00 0.66 H new ATOM 0 HA ARG A 55 -6.216 -9.585 9.542 1.00 0.66 H new ATOM 0 HB2 ARG A 55 -6.026 -12.239 8.054 1.00 0.73 H new ATOM 0 HB3 ARG A 55 -6.015 -12.038 9.794 1.00 0.73 H new ATOM 0 HG2 ARG A 55 -8.317 -11.190 9.754 1.00 1.06 H new ATOM 0 HG3 ARG A 55 -8.338 -11.240 8.002 1.00 1.06 H new ATOM 0 HD2 ARG A 55 -7.970 -13.714 8.087 1.00 1.67 H new ATOM 0 HD3 ARG A 55 -8.005 -13.646 9.838 1.00 1.67 H new ATOM 0 HE ARG A 55 -10.394 -12.436 9.060 1.00 2.43 H new ATOM 0 HH11 ARG A 55 -8.799 -15.538 8.519 1.00 3.34 H new ATOM 0 HH12 ARG A 55 -10.320 -16.421 8.350 1.00 3.34 H new ATOM 0 HH21 ARG A 55 -12.343 -13.574 8.837 1.00 4.11 H new ATOM 0 HH22 ARG A 55 -12.319 -15.314 8.530 1.00 4.11 H new ATOM 807 N VAL A 56 -3.773 -9.129 8.160 1.00 0.58 N ATOM 808 CA VAL A 56 -2.320 -9.024 8.089 1.00 0.57 C ATOM 809 C VAL A 56 -1.881 -7.565 8.012 1.00 0.49 C ATOM 810 O VAL A 56 -2.117 -6.888 7.011 1.00 0.50 O ATOM 811 CB VAL A 56 -1.759 -9.785 6.872 1.00 0.66 C ATOM 812 CG1 VAL A 56 -0.243 -9.669 6.822 1.00 1.02 C ATOM 813 CG2 VAL A 56 -2.185 -11.246 6.907 1.00 1.23 C ATOM 0 H VAL A 56 -4.274 -8.323 7.786 1.00 0.58 H new ATOM 0 HA VAL A 56 -1.924 -9.473 9.000 1.00 0.57 H new ATOM 0 HB VAL A 56 -2.168 -9.333 5.968 1.00 0.66 H new ATOM 0 HG11 VAL A 56 0.135 -10.213 5.956 1.00 1.02 H new ATOM 0 HG12 VAL A 56 0.039 -8.619 6.743 1.00 1.02 H new ATOM 0 HG13 VAL A 56 0.184 -10.092 7.731 1.00 1.02 H new ATOM 0 HG21 VAL A 56 -1.778 -11.765 6.039 1.00 1.23 H new ATOM 0 HG22 VAL A 56 -1.809 -11.713 7.818 1.00 1.23 H new ATOM 0 HG23 VAL A 56 -3.273 -11.308 6.890 1.00 1.23 H new ATOM 823 N SER A 57 -1.242 -7.086 9.075 1.00 0.48 N ATOM 824 CA SER A 57 -0.769 -5.706 9.126 1.00 0.43 C ATOM 825 C SER A 57 0.742 -5.638 8.946 1.00 0.42 C ATOM 826 O SER A 57 1.502 -6.012 9.840 1.00 0.46 O ATOM 827 CB SER A 57 -1.165 -5.057 10.454 1.00 0.51 C ATOM 828 OG SER A 57 -0.722 -3.713 10.516 1.00 0.64 O ATOM 0 H SER A 57 -1.040 -7.632 9.912 1.00 0.48 H new ATOM 0 HA SER A 57 -1.238 -5.160 8.307 1.00 0.43 H new ATOM 0 HB2 SER A 57 -2.248 -5.092 10.571 1.00 0.51 H new ATOM 0 HB3 SER A 57 -0.737 -5.623 11.281 1.00 0.51 H new ATOM 0 HG SER A 57 -0.989 -3.320 11.373 1.00 0.64 H new ATOM 833 N LEU A 58 1.173 -5.158 7.785 1.00 0.38 N ATOM 834 CA LEU A 58 2.598 -5.039 7.489 1.00 0.40 C ATOM 835 C LEU A 58 3.087 -3.612 7.717 1.00 0.37 C ATOM 836 O LEU A 58 2.296 -2.668 7.741 1.00 0.38 O ATOM 837 CB LEU A 58 2.878 -5.458 6.045 1.00 0.43 C ATOM 838 CG LEU A 58 4.349 -5.407 5.629 1.00 0.96 C ATOM 839 CD1 LEU A 58 5.168 -6.401 6.438 1.00 1.50 C ATOM 840 CD2 LEU A 58 4.492 -5.683 4.140 1.00 1.54 C ATOM 0 H LEU A 58 0.558 -4.845 7.034 1.00 0.38 H new ATOM 0 HA LEU A 58 3.138 -5.702 8.166 1.00 0.40 H new ATOM 0 HB2 LEU A 58 2.510 -6.474 5.900 1.00 0.43 H new ATOM 0 HB3 LEU A 58 2.305 -4.813 5.378 1.00 0.43 H new ATOM 0 HG LEU A 58 4.729 -4.405 5.831 1.00 0.96 H new ATOM 0 HD11 LEU A 58 6.212 -6.350 6.128 1.00 1.50 H new ATOM 0 HD12 LEU A 58 5.092 -6.158 7.498 1.00 1.50 H new ATOM 0 HD13 LEU A 58 4.788 -7.409 6.269 1.00 1.50 H new ATOM 0 HD21 LEU A 58 5.545 -5.643 3.862 1.00 1.54 H new ATOM 0 HD22 LEU A 58 4.095 -6.672 3.914 1.00 1.54 H new ATOM 0 HD23 LEU A 58 3.939 -4.932 3.576 1.00 1.54 H new ATOM 851 N VAL A 59 4.397 -3.463 7.885 1.00 0.41 N ATOM 852 CA VAL A 59 4.996 -2.153 8.109 1.00 0.40 C ATOM 853 C VAL A 59 5.890 -1.753 6.939 1.00 0.40 C ATOM 854 O VAL A 59 6.668 -2.562 6.435 1.00 0.47 O ATOM 855 CB VAL A 59 5.825 -2.127 9.406 1.00 0.45 C ATOM 856 CG1 VAL A 59 6.947 -3.151 9.341 1.00 0.50 C ATOM 857 CG2 VAL A 59 6.378 -0.733 9.660 1.00 0.45 C ATOM 0 H VAL A 59 5.064 -4.234 7.870 1.00 0.41 H new ATOM 0 HA VAL A 59 4.176 -1.441 8.199 1.00 0.40 H new ATOM 0 HB VAL A 59 5.172 -2.389 10.239 1.00 0.45 H new ATOM 0 HG11 VAL A 59 7.523 -3.119 10.266 1.00 0.50 H new ATOM 0 HG12 VAL A 59 6.524 -4.147 9.211 1.00 0.50 H new ATOM 0 HG13 VAL A 59 7.600 -2.922 8.499 1.00 0.50 H new ATOM 0 HG21 VAL A 59 6.961 -0.735 10.581 1.00 0.45 H new ATOM 0 HG22 VAL A 59 7.016 -0.437 8.827 1.00 0.45 H new ATOM 0 HG23 VAL A 59 5.554 -0.026 9.754 1.00 0.45 H new ATOM 867 N LEU A 60 5.771 -0.501 6.510 1.00 0.39 N ATOM 868 CA LEU A 60 6.567 0.005 5.397 1.00 0.40 C ATOM 869 C LEU A 60 7.338 1.259 5.802 1.00 0.38 C ATOM 870 O LEU A 60 6.824 2.110 6.529 1.00 0.48 O ATOM 871 CB LEU A 60 5.664 0.308 4.197 1.00 0.45 C ATOM 872 CG LEU A 60 4.868 -0.888 3.668 1.00 0.61 C ATOM 873 CD1 LEU A 60 4.024 -0.478 2.471 1.00 0.77 C ATOM 874 CD2 LEU A 60 5.802 -2.030 3.297 1.00 0.97 C ATOM 0 H LEU A 60 5.131 0.182 6.916 1.00 0.39 H new ATOM 0 HA LEU A 60 7.287 -0.764 5.117 1.00 0.40 H new ATOM 0 HB2 LEU A 60 4.964 1.095 4.478 1.00 0.45 H new ATOM 0 HB3 LEU A 60 6.280 0.702 3.388 1.00 0.45 H new ATOM 0 HG LEU A 60 4.201 -1.234 4.458 1.00 0.61 H new ATOM 0 HD11 LEU A 60 3.465 -1.340 2.108 1.00 0.77 H new ATOM 0 HD12 LEU A 60 3.328 0.307 2.768 1.00 0.77 H new ATOM 0 HD13 LEU A 60 4.673 -0.106 1.678 1.00 0.77 H new ATOM 0 HD21 LEU A 60 5.218 -2.871 2.923 1.00 0.97 H new ATOM 0 HD22 LEU A 60 6.495 -1.697 2.524 1.00 0.97 H new ATOM 0 HD23 LEU A 60 6.364 -2.341 4.178 1.00 0.97 H new ATOM 885 N ARG A 61 8.574 1.368 5.323 1.00 0.51 N ATOM 886 CA ARG A 61 9.419 2.515 5.638 1.00 0.58 C ATOM 887 C ARG A 61 9.559 3.438 4.431 1.00 0.54 C ATOM 888 O ARG A 61 9.485 2.993 3.285 1.00 0.59 O ATOM 889 CB ARG A 61 10.799 2.048 6.106 1.00 0.69 C ATOM 890 CG ARG A 61 11.402 0.955 5.239 1.00 1.34 C ATOM 891 CD ARG A 61 11.056 -0.428 5.768 1.00 1.51 C ATOM 892 NE ARG A 61 11.651 -0.674 7.078 1.00 2.06 N ATOM 893 CZ ARG A 61 11.389 -1.747 7.817 1.00 2.47 C ATOM 894 NH1 ARG A 61 10.547 -2.671 7.373 1.00 2.45 N ATOM 895 NH2 ARG A 61 11.969 -1.897 8.998 1.00 3.32 N ATOM 0 H ARG A 61 9.012 0.676 4.715 1.00 0.51 H new ATOM 0 HA ARG A 61 8.943 3.074 6.444 1.00 0.58 H new ATOM 0 HB2 ARG A 61 11.476 2.902 6.121 1.00 0.69 H new ATOM 0 HB3 ARG A 61 10.721 1.685 7.131 1.00 0.69 H new ATOM 0 HG2 ARG A 61 11.037 1.057 4.217 1.00 1.34 H new ATOM 0 HG3 ARG A 61 12.485 1.072 5.204 1.00 1.34 H new ATOM 0 HD2 ARG A 61 9.973 -0.530 5.836 1.00 1.51 H new ATOM 0 HD3 ARG A 61 11.404 -1.184 5.064 1.00 1.51 H new ATOM 0 HE ARG A 61 12.305 0.017 7.447 1.00 2.06 H new ATOM 0 HH11 ARG A 61 10.100 -2.558 6.463 1.00 2.45 H new ATOM 0 HH12 ARG A 61 10.347 -3.494 7.941 1.00 2.45 H new ATOM 0 HH21 ARG A 61 12.618 -1.189 9.341 1.00 3.32 H new ATOM 0 HH22 ARG A 61 11.767 -2.721 9.564 1.00 3.32 H new ATOM 906 N LYS A 62 9.770 4.725 4.697 1.00 0.69 N ATOM 907 CA LYS A 62 9.914 5.719 3.638 1.00 0.74 C ATOM 908 C LYS A 62 10.880 5.246 2.556 1.00 0.68 C ATOM 909 O LYS A 62 10.746 5.616 1.390 1.00 0.76 O ATOM 910 CB LYS A 62 10.398 7.049 4.218 1.00 0.92 C ATOM 911 CG LYS A 62 11.852 7.033 4.668 1.00 1.88 C ATOM 912 CD LYS A 62 12.054 6.164 5.901 1.00 2.95 C ATOM 913 CE LYS A 62 11.202 6.642 7.067 1.00 3.60 C ATOM 914 NZ LYS A 62 11.460 8.073 7.393 1.00 4.70 N ATOM 0 H LYS A 62 9.845 5.104 5.641 1.00 0.69 H new ATOM 0 HA LYS A 62 8.934 5.859 3.182 1.00 0.74 H new ATOM 0 HB2 LYS A 62 10.268 7.830 3.468 1.00 0.92 H new ATOM 0 HB3 LYS A 62 9.768 7.315 5.067 1.00 0.92 H new ATOM 0 HG2 LYS A 62 12.479 6.664 3.857 1.00 1.88 H new ATOM 0 HG3 LYS A 62 12.177 8.051 4.884 1.00 1.88 H new ATOM 0 HD2 LYS A 62 11.801 5.131 5.664 1.00 2.95 H new ATOM 0 HD3 LYS A 62 13.105 6.177 6.188 1.00 2.95 H new ATOM 0 HE2 LYS A 62 10.148 6.509 6.825 1.00 3.60 H new ATOM 0 HE3 LYS A 62 11.408 6.027 7.943 1.00 3.60 H new ATOM 0 HZ1 LYS A 62 11.285 8.235 8.405 1.00 4.70 H new ATOM 0 HZ2 LYS A 62 12.449 8.307 7.171 1.00 4.70 H new ATOM 0 HZ3 LYS A 62 10.827 8.677 6.831 1.00 4.70 H new ATOM 924 N LYS A 63 11.853 4.430 2.945 1.00 0.64 N ATOM 925 CA LYS A 63 12.839 3.918 2.000 1.00 0.71 C ATOM 926 C LYS A 63 12.282 2.726 1.230 1.00 0.63 C ATOM 927 O LYS A 63 12.716 2.437 0.114 1.00 0.73 O ATOM 928 CB LYS A 63 14.124 3.520 2.728 1.00 0.88 C ATOM 929 CG LYS A 63 13.938 2.394 3.730 1.00 0.88 C ATOM 930 CD LYS A 63 15.240 2.066 4.440 1.00 1.10 C ATOM 931 CE LYS A 63 16.338 1.708 3.452 1.00 1.67 C ATOM 932 NZ LYS A 63 17.617 1.378 4.139 1.00 2.28 N ATOM 0 H LYS A 63 11.980 4.109 3.905 1.00 0.64 H new ATOM 0 HA LYS A 63 13.070 4.712 1.289 1.00 0.71 H new ATOM 0 HB2 LYS A 63 14.869 3.219 1.992 1.00 0.88 H new ATOM 0 HB3 LYS A 63 14.522 4.393 3.246 1.00 0.88 H new ATOM 0 HG2 LYS A 63 13.183 2.678 4.463 1.00 0.88 H new ATOM 0 HG3 LYS A 63 13.567 1.506 3.218 1.00 0.88 H new ATOM 0 HD2 LYS A 63 15.554 2.920 5.040 1.00 1.10 H new ATOM 0 HD3 LYS A 63 15.082 1.235 5.127 1.00 1.10 H new ATOM 0 HE2 LYS A 63 16.020 0.858 2.848 1.00 1.67 H new ATOM 0 HE3 LYS A 63 16.498 2.542 2.769 1.00 1.67 H new ATOM 0 HZ1 LYS A 63 18.340 1.140 3.431 1.00 2.28 H new ATOM 0 HZ2 LYS A 63 17.934 2.198 4.695 1.00 2.28 H new ATOM 0 HZ3 LYS A 63 17.472 0.566 4.772 1.00 2.28 H new ATOM 942 N ASP A 64 11.320 2.035 1.831 1.00 0.54 N ATOM 943 CA ASP A 64 10.700 0.880 1.196 1.00 0.54 C ATOM 944 C ASP A 64 9.687 1.327 0.149 1.00 0.46 C ATOM 945 O ASP A 64 9.472 0.644 -0.853 1.00 0.56 O ATOM 946 CB ASP A 64 10.016 -0.004 2.240 1.00 0.56 C ATOM 947 CG ASP A 64 9.322 -1.202 1.621 1.00 1.38 C ATOM 948 OD1 ASP A 64 8.149 -1.064 1.214 1.00 2.30 O ATOM 949 OD2 ASP A 64 9.952 -2.277 1.542 1.00 1.49 O ATOM 0 H ASP A 64 10.953 2.255 2.757 1.00 0.54 H new ATOM 0 HA ASP A 64 11.482 0.301 0.704 1.00 0.54 H new ATOM 0 HB2 ASP A 64 10.757 -0.350 2.961 1.00 0.56 H new ATOM 0 HB3 ASP A 64 9.287 0.589 2.792 1.00 0.56 H new ATOM 953 N LEU A 65 9.071 2.483 0.385 1.00 0.39 N ATOM 954 CA LEU A 65 8.081 3.027 -0.538 1.00 0.41 C ATOM 955 C LEU A 65 8.750 3.621 -1.775 1.00 0.45 C ATOM 956 O LEU A 65 8.122 3.762 -2.824 1.00 0.52 O ATOM 957 CB LEU A 65 7.231 4.097 0.153 1.00 0.51 C ATOM 958 CG LEU A 65 6.216 3.572 1.173 1.00 0.49 C ATOM 959 CD1 LEU A 65 6.922 3.015 2.399 1.00 0.67 C ATOM 960 CD2 LEU A 65 5.247 4.674 1.573 1.00 0.70 C ATOM 0 H LEU A 65 9.241 3.061 1.208 1.00 0.39 H new ATOM 0 HA LEU A 65 7.436 2.206 -0.852 1.00 0.41 H new ATOM 0 HB2 LEU A 65 7.898 4.797 0.656 1.00 0.51 H new ATOM 0 HB3 LEU A 65 6.695 4.660 -0.611 1.00 0.51 H new ATOM 0 HG LEU A 65 5.651 2.764 0.708 1.00 0.49 H new ATOM 0 HD11 LEU A 65 6.182 2.648 3.110 1.00 0.67 H new ATOM 0 HD12 LEU A 65 7.576 2.196 2.101 1.00 0.67 H new ATOM 0 HD13 LEU A 65 7.515 3.801 2.866 1.00 0.67 H new ATOM 0 HD21 LEU A 65 4.532 4.285 2.298 1.00 0.70 H new ATOM 0 HD22 LEU A 65 5.800 5.501 2.017 1.00 0.70 H new ATOM 0 HD23 LEU A 65 4.713 5.027 0.691 1.00 0.70 H new ATOM 971 N ALA A 66 10.028 3.970 -1.647 1.00 0.46 N ATOM 972 CA ALA A 66 10.776 4.553 -2.756 1.00 0.52 C ATOM 973 C ALA A 66 11.007 3.533 -3.868 1.00 0.50 C ATOM 974 O ALA A 66 11.064 3.890 -5.045 1.00 0.66 O ATOM 975 CB ALA A 66 12.104 5.107 -2.262 1.00 0.60 C ATOM 0 H ALA A 66 10.566 3.859 -0.787 1.00 0.46 H new ATOM 0 HA ALA A 66 10.183 5.369 -3.169 1.00 0.52 H new ATOM 0 HB1 ALA A 66 12.652 5.539 -3.099 1.00 0.60 H new ATOM 0 HB2 ALA A 66 11.921 5.877 -1.512 1.00 0.60 H new ATOM 0 HB3 ALA A 66 12.692 4.303 -1.820 1.00 0.60 H new ATOM 981 N LEU A 67 11.139 2.266 -3.490 1.00 0.37 N ATOM 982 CA LEU A 67 11.368 1.197 -4.460 1.00 0.35 C ATOM 983 C LEU A 67 10.057 0.727 -5.083 1.00 0.31 C ATOM 984 O LEU A 67 9.861 0.832 -6.294 1.00 0.30 O ATOM 985 CB LEU A 67 12.080 0.017 -3.794 1.00 0.38 C ATOM 986 CG LEU A 67 13.486 0.315 -3.272 1.00 0.43 C ATOM 987 CD1 LEU A 67 14.054 -0.898 -2.548 1.00 0.48 C ATOM 988 CD2 LEU A 67 14.401 0.730 -4.413 1.00 0.47 C ATOM 0 H LEU A 67 11.092 1.953 -2.520 1.00 0.37 H new ATOM 0 HA LEU A 67 12.001 1.596 -5.253 1.00 0.35 H new ATOM 0 HB2 LEU A 67 11.468 -0.334 -2.963 1.00 0.38 H new ATOM 0 HB3 LEU A 67 12.142 -0.801 -4.512 1.00 0.38 H new ATOM 0 HG LEU A 67 13.422 1.141 -2.564 1.00 0.43 H new ATOM 0 HD11 LEU A 67 15.055 -0.668 -2.183 1.00 0.48 H new ATOM 0 HD12 LEU A 67 13.411 -1.153 -1.706 1.00 0.48 H new ATOM 0 HD13 LEU A 67 14.103 -1.742 -3.236 1.00 0.48 H new ATOM 0 HD21 LEU A 67 15.397 0.938 -4.023 1.00 0.47 H new ATOM 0 HD22 LEU A 67 14.459 -0.076 -5.145 1.00 0.47 H new ATOM 0 HD23 LEU A 67 14.004 1.626 -4.891 1.00 0.47 H new ATOM 999 N ILE A 68 9.161 0.206 -4.248 1.00 0.31 N ATOM 1000 CA ILE A 68 7.871 -0.284 -4.721 1.00 0.30 C ATOM 1001 C ILE A 68 7.018 0.857 -5.264 1.00 0.30 C ATOM 1002 O ILE A 68 7.158 2.005 -4.840 1.00 0.37 O ATOM 1003 CB ILE A 68 7.097 -0.998 -3.597 1.00 0.34 C ATOM 1004 CG1 ILE A 68 6.790 -0.020 -2.462 1.00 0.38 C ATOM 1005 CG2 ILE A 68 7.891 -2.188 -3.079 1.00 0.38 C ATOM 1006 CD1 ILE A 68 6.103 -0.662 -1.276 1.00 0.43 C ATOM 0 H ILE A 68 9.305 0.113 -3.243 1.00 0.31 H new ATOM 0 HA ILE A 68 8.075 -0.996 -5.521 1.00 0.30 H new ATOM 0 HB ILE A 68 6.154 -1.366 -4.001 1.00 0.34 H new ATOM 0 HG12 ILE A 68 7.721 0.438 -2.127 1.00 0.38 H new ATOM 0 HG13 ILE A 68 6.159 0.782 -2.846 1.00 0.38 H new ATOM 0 HG21 ILE A 68 7.330 -2.682 -2.285 1.00 0.38 H new ATOM 0 HG22 ILE A 68 8.064 -2.892 -3.893 1.00 0.38 H new ATOM 0 HG23 ILE A 68 8.848 -1.844 -2.687 1.00 0.38 H new ATOM 0 HD11 ILE A 68 5.917 0.092 -0.511 1.00 0.43 H new ATOM 0 HD12 ILE A 68 5.156 -1.096 -1.595 1.00 0.43 H new ATOM 0 HD13 ILE A 68 6.741 -1.445 -0.866 1.00 0.43 H new ATOM 1017 N GLU A 69 6.133 0.539 -6.204 1.00 0.29 N ATOM 1018 CA GLU A 69 5.265 1.548 -6.802 1.00 0.32 C ATOM 1019 C GLU A 69 3.886 1.532 -6.152 1.00 0.31 C ATOM 1020 O GLU A 69 3.463 0.521 -5.593 1.00 0.37 O ATOM 1021 CB GLU A 69 5.134 1.312 -8.307 1.00 0.34 C ATOM 1022 CG GLU A 69 4.693 2.544 -9.082 1.00 0.44 C ATOM 1023 CD GLU A 69 5.629 3.722 -8.889 1.00 1.30 C ATOM 1024 OE1 GLU A 69 5.446 4.470 -7.905 1.00 2.29 O ATOM 1025 OE2 GLU A 69 6.545 3.895 -9.720 1.00 1.26 O ATOM 0 H GLU A 69 5.998 -0.405 -6.567 1.00 0.29 H new ATOM 0 HA GLU A 69 5.716 2.526 -6.633 1.00 0.32 H new ATOM 0 HB2 GLU A 69 6.093 0.972 -8.697 1.00 0.34 H new ATOM 0 HB3 GLU A 69 4.417 0.509 -8.479 1.00 0.34 H new ATOM 0 HG2 GLU A 69 4.636 2.300 -10.143 1.00 0.44 H new ATOM 0 HG3 GLU A 69 3.689 2.827 -8.766 1.00 0.44 H new ATOM 1030 N LEU A 70 3.190 2.663 -6.227 1.00 0.32 N ATOM 1031 CA LEU A 70 1.857 2.778 -5.648 1.00 0.33 C ATOM 1032 C LEU A 70 0.854 3.243 -6.700 1.00 0.33 C ATOM 1033 O LEU A 70 1.227 3.850 -7.703 1.00 0.45 O ATOM 1034 CB LEU A 70 1.873 3.755 -4.471 1.00 0.38 C ATOM 1035 CG LEU A 70 0.609 3.748 -3.606 1.00 0.95 C ATOM 1036 CD1 LEU A 70 0.385 2.370 -3.003 1.00 1.25 C ATOM 1037 CD2 LEU A 70 0.704 4.799 -2.512 1.00 1.85 C ATOM 0 H LEU A 70 3.527 3.511 -6.682 1.00 0.32 H new ATOM 0 HA LEU A 70 1.553 1.795 -5.288 1.00 0.33 H new ATOM 0 HB2 LEU A 70 2.730 3.523 -3.838 1.00 0.38 H new ATOM 0 HB3 LEU A 70 2.025 4.763 -4.857 1.00 0.38 H new ATOM 0 HG LEU A 70 -0.243 3.990 -4.241 1.00 0.95 H new ATOM 0 HD11 LEU A 70 -0.517 2.383 -2.391 1.00 1.25 H new ATOM 0 HD12 LEU A 70 0.271 1.637 -3.802 1.00 1.25 H new ATOM 0 HD13 LEU A 70 1.240 2.101 -2.383 1.00 1.25 H new ATOM 0 HD21 LEU A 70 -0.203 4.779 -1.908 1.00 1.85 H new ATOM 0 HD22 LEU A 70 1.566 4.588 -1.879 1.00 1.85 H new ATOM 0 HD23 LEU A 70 0.817 5.785 -2.963 1.00 1.85 H new ATOM 1048 N GLU A 71 -0.420 2.953 -6.461 1.00 0.35 N ATOM 1049 CA GLU A 71 -1.477 3.340 -7.389 1.00 0.38 C ATOM 1050 C GLU A 71 -2.771 3.648 -6.640 1.00 0.37 C ATOM 1051 O GLU A 71 -3.038 3.080 -5.581 1.00 0.52 O ATOM 1052 CB GLU A 71 -1.712 2.231 -8.416 1.00 0.47 C ATOM 1053 CG GLU A 71 -2.920 2.470 -9.307 1.00 0.54 C ATOM 1054 CD GLU A 71 -3.172 1.325 -10.270 1.00 1.31 C ATOM 1055 OE1 GLU A 71 -3.829 0.343 -9.865 1.00 2.24 O ATOM 1056 OE2 GLU A 71 -2.711 1.411 -11.427 1.00 1.26 O ATOM 0 H GLU A 71 -0.746 2.452 -5.634 1.00 0.35 H new ATOM 0 HA GLU A 71 -1.160 4.243 -7.911 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -0.824 2.133 -9.041 1.00 0.47 H new ATOM 0 HB3 GLU A 71 -1.840 1.284 -7.892 1.00 0.47 H new ATOM 0 HG2 GLU A 71 -3.802 2.617 -8.684 1.00 0.54 H new ATOM 0 HG3 GLU A 71 -2.773 3.390 -9.873 1.00 0.54 H new ATOM 1061 N ALA A 72 -3.570 4.552 -7.197 1.00 0.45 N ATOM 1062 CA ALA A 72 -4.835 4.939 -6.582 1.00 0.52 C ATOM 1063 C ALA A 72 -5.934 3.928 -6.896 1.00 0.44 C ATOM 1064 O ALA A 72 -6.004 3.393 -8.001 1.00 0.53 O ATOM 1065 CB ALA A 72 -5.242 6.329 -7.049 1.00 0.76 C ATOM 0 H ALA A 72 -3.364 5.031 -8.074 1.00 0.45 H new ATOM 0 HA ALA A 72 -4.696 4.956 -5.501 1.00 0.52 H new ATOM 0 HB1 ALA A 72 -6.188 6.607 -6.583 1.00 0.76 H new ATOM 0 HB2 ALA A 72 -4.473 7.048 -6.766 1.00 0.76 H new ATOM 0 HB3 ALA A 72 -5.357 6.329 -8.133 1.00 0.76 H new ATOM 1071 N VAL A 73 -6.793 3.676 -5.912 1.00 0.58 N ATOM 1072 CA VAL A 73 -7.892 2.731 -6.076 1.00 0.64 C ATOM 1073 C VAL A 73 -8.999 3.322 -6.942 1.00 0.83 C ATOM 1074 O VAL A 73 -8.854 4.412 -7.493 1.00 0.99 O ATOM 1075 CB VAL A 73 -8.483 2.322 -4.716 1.00 0.78 C ATOM 1076 CG1 VAL A 73 -7.419 1.671 -3.845 1.00 1.01 C ATOM 1077 CG2 VAL A 73 -9.093 3.527 -4.016 1.00 1.16 C ATOM 0 H VAL A 73 -6.748 4.114 -4.992 1.00 0.58 H new ATOM 0 HA VAL A 73 -7.483 1.848 -6.568 1.00 0.64 H new ATOM 0 HB VAL A 73 -9.274 1.592 -4.888 1.00 0.78 H new ATOM 0 HG11 VAL A 73 -7.856 1.388 -2.887 1.00 1.01 H new ATOM 0 HG12 VAL A 73 -7.034 0.782 -4.344 1.00 1.01 H new ATOM 0 HG13 VAL A 73 -6.604 2.375 -3.678 1.00 1.01 H new ATOM 0 HG21 VAL A 73 -9.506 3.219 -3.056 1.00 1.16 H new ATOM 0 HG22 VAL A 73 -8.324 4.282 -3.855 1.00 1.16 H new ATOM 0 HG23 VAL A 73 -9.887 3.944 -4.636 1.00 1.16 H new ATOM 1087 N ALA A 74 -10.106 2.594 -7.061 1.00 0.99 N ATOM 1088 CA ALA A 74 -11.235 3.053 -7.861 1.00 1.25 C ATOM 1089 C ALA A 74 -12.470 2.191 -7.622 1.00 1.66 C ATOM 1090 O ALA A 74 -12.491 1.008 -7.964 1.00 2.28 O ATOM 1091 CB ALA A 74 -10.866 3.053 -9.337 1.00 1.57 C ATOM 0 H ALA A 74 -10.244 1.687 -6.615 1.00 0.99 H new ATOM 0 HA ALA A 74 -11.475 4.071 -7.555 1.00 1.25 H new ATOM 0 HB1 ALA A 74 -11.717 3.398 -9.925 1.00 1.57 H new ATOM 0 HB2 ALA A 74 -10.019 3.719 -9.500 1.00 1.57 H new ATOM 0 HB3 ALA A 74 -10.598 2.042 -9.645 1.00 1.57 H new ATOM 1097 N GLN A 75 -13.498 2.792 -7.031 1.00 1.95 N ATOM 1098 CA GLN A 75 -14.741 2.084 -6.751 1.00 2.53 C ATOM 1099 C GLN A 75 -15.888 2.667 -7.570 1.00 2.88 C ATOM 1100 O GLN A 75 -15.980 3.881 -7.751 1.00 3.14 O ATOM 1101 CB GLN A 75 -15.074 2.159 -5.259 1.00 3.27 C ATOM 1102 CG GLN A 75 -16.371 1.463 -4.891 1.00 3.83 C ATOM 1103 CD GLN A 75 -16.797 1.723 -3.457 1.00 4.50 C ATOM 1104 OE1 GLN A 75 -17.990 1.767 -3.155 1.00 4.86 O ATOM 1105 NE2 GLN A 75 -15.828 1.886 -2.563 1.00 5.13 N ATOM 0 H GLN A 75 -13.494 3.769 -6.737 1.00 1.95 H new ATOM 0 HA GLN A 75 -14.608 1.039 -7.031 1.00 2.53 H new ATOM 0 HB2 GLN A 75 -14.258 1.713 -4.690 1.00 3.27 H new ATOM 0 HB3 GLN A 75 -15.136 3.206 -4.961 1.00 3.27 H new ATOM 0 HG2 GLN A 75 -17.160 1.797 -5.565 1.00 3.83 H new ATOM 0 HG3 GLN A 75 -16.256 0.390 -5.041 1.00 3.83 H new ATOM 0 HE21 GLN A 75 -14.852 1.842 -2.855 1.00 5.13 H new ATOM 0 HE22 GLN A 75 -16.060 2.055 -1.584 1.00 5.13 H new TER 1112 GLN A 75