USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=14 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 31 MET CE :methyl -157:sc= -0.968 (180deg=-0.0456) USER MOD Set 1.2: A 53 THR OG1 : rot -13:sc= -2.3! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -136:sc= 0.0348 (180deg=-0.213) USER MOD Single : A 2 GLN : amide:sc= -0.637 K(o=-0.64,f=-0.12) USER MOD Single : A 4 THR OG1 : rot 119:sc= 1.17 USER MOD Single : A 7 SER OG : rot 71:sc= 1.27 USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= -0.609 (180deg=-0.618) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -17:sc= -0.717 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0375 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.24 K(o=-1.2,f=-1.8) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.27 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.2 X(o=-0.2,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -1.83 K(o=-1.8,f=-1.1) USER MOD Single : A 57 SER OG : rot 74:sc= 0.99 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -0.0668 K(o=-0.067,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.439 12.072 -5.877 1.00 3.33 N ATOM 2 CA MET A 1 0.433 12.331 -4.817 1.00 2.78 C ATOM 3 C MET A 1 0.991 11.990 -3.439 1.00 2.08 C ATOM 4 O MET A 1 2.005 11.300 -3.323 1.00 2.36 O ATOM 5 CB MET A 1 -0.832 11.514 -5.083 1.00 2.93 C ATOM 6 CG MET A 1 -1.463 11.795 -6.436 1.00 3.53 C ATOM 7 SD MET A 1 -1.920 13.528 -6.640 1.00 4.37 S ATOM 8 CE MET A 1 -2.594 13.511 -8.300 1.00 5.17 C ATOM 0 H1 MET A 1 1.446 12.865 -6.550 1.00 3.33 H new ATOM 0 H2 MET A 1 2.381 11.975 -5.446 1.00 3.33 H new ATOM 0 H3 MET A 1 1.196 11.194 -6.379 1.00 3.33 H new ATOM 0 HA MET A 1 0.187 13.393 -4.834 1.00 2.78 H new ATOM 0 HB2 MET A 1 -0.590 10.453 -5.017 1.00 2.93 H new ATOM 0 HB3 MET A 1 -1.561 11.724 -4.301 1.00 2.93 H new ATOM 0 HG2 MET A 1 -0.766 11.512 -7.224 1.00 3.53 H new ATOM 0 HG3 MET A 1 -2.350 11.172 -6.556 1.00 3.53 H new ATOM 0 HE1 MET A 1 -2.921 14.515 -8.570 1.00 5.17 H new ATOM 0 HE2 MET A 1 -1.828 13.178 -9.000 1.00 5.17 H new ATOM 0 HE3 MET A 1 -3.444 12.830 -8.341 1.00 5.17 H new ATOM 18 N GLN A 2 0.325 12.478 -2.398 1.00 1.56 N ATOM 19 CA GLN A 2 0.755 12.225 -1.027 1.00 0.99 C ATOM 20 C GLN A 2 -0.141 11.190 -0.354 1.00 0.83 C ATOM 21 O GLN A 2 -1.367 11.257 -0.450 1.00 1.25 O ATOM 22 CB GLN A 2 0.745 13.524 -0.219 1.00 1.05 C ATOM 23 CG GLN A 2 1.670 14.595 -0.775 1.00 1.64 C ATOM 24 CD GLN A 2 3.123 14.159 -0.789 1.00 2.33 C ATOM 25 OE1 GLN A 2 3.857 14.373 0.174 1.00 2.91 O ATOM 26 NE2 GLN A 2 3.544 13.545 -1.889 1.00 2.94 N ATOM 0 H GLN A 2 -0.515 13.051 -2.477 1.00 1.56 H new ATOM 0 HA GLN A 2 1.771 11.832 -1.061 1.00 0.99 H new ATOM 0 HB2 GLN A 2 -0.272 13.915 -0.188 1.00 1.05 H new ATOM 0 HB3 GLN A 2 1.034 13.305 0.809 1.00 1.05 H new ATOM 0 HG2 GLN A 2 1.360 14.847 -1.789 1.00 1.64 H new ATOM 0 HG3 GLN A 2 1.572 15.501 -0.177 1.00 1.64 H new ATOM 0 HE21 GLN A 2 2.900 13.388 -2.664 1.00 2.94 H new ATOM 0 HE22 GLN A 2 4.512 13.230 -1.959 1.00 2.94 H new ATOM 33 N PHE A 3 0.478 10.232 0.327 1.00 0.64 N ATOM 34 CA PHE A 3 -0.262 9.181 1.017 1.00 0.59 C ATOM 35 C PHE A 3 -0.673 9.633 2.416 1.00 0.50 C ATOM 36 O PHE A 3 0.163 9.752 3.311 1.00 0.55 O ATOM 37 CB PHE A 3 0.587 7.911 1.111 1.00 0.80 C ATOM 38 CG PHE A 3 1.073 7.410 -0.219 1.00 0.75 C ATOM 39 CD1 PHE A 3 2.235 7.914 -0.784 1.00 0.80 C ATOM 40 CD2 PHE A 3 0.366 6.436 -0.906 1.00 1.47 C ATOM 41 CE1 PHE A 3 2.681 7.456 -2.010 1.00 1.39 C ATOM 42 CE2 PHE A 3 0.807 5.976 -2.133 1.00 2.25 C ATOM 43 CZ PHE A 3 1.977 6.480 -2.678 1.00 2.18 C ATOM 0 H PHE A 3 1.492 10.161 0.416 1.00 0.64 H new ATOM 0 HA PHE A 3 -1.164 8.969 0.443 1.00 0.59 H new ATOM 0 HB2 PHE A 3 1.447 8.106 1.752 1.00 0.80 H new ATOM 0 HB3 PHE A 3 0.001 7.128 1.592 1.00 0.80 H new ATOM 0 HD1 PHE A 3 2.798 8.673 -0.260 1.00 0.80 H new ATOM 0 HD2 PHE A 3 -0.540 6.032 -0.478 1.00 1.47 H new ATOM 0 HE1 PHE A 3 3.582 7.864 -2.444 1.00 1.39 H new ATOM 0 HE2 PHE A 3 0.241 5.226 -2.665 1.00 2.25 H new ATOM 0 HZ PHE A 3 2.336 6.107 -3.626 1.00 2.18 H new ATOM 52 N THR A 4 -1.965 9.886 2.595 1.00 0.53 N ATOM 53 CA THR A 4 -2.487 10.321 3.886 1.00 0.49 C ATOM 54 C THR A 4 -3.416 9.272 4.487 1.00 0.45 C ATOM 55 O THR A 4 -4.015 8.477 3.765 1.00 0.45 O ATOM 56 CB THR A 4 -3.248 11.654 3.764 1.00 0.57 C ATOM 57 OG1 THR A 4 -4.251 11.554 2.746 1.00 0.61 O ATOM 58 CG2 THR A 4 -2.296 12.792 3.433 1.00 0.66 C ATOM 0 H THR A 4 -2.670 9.797 1.863 1.00 0.53 H new ATOM 0 HA THR A 4 -1.628 10.460 4.543 1.00 0.49 H new ATOM 0 HB THR A 4 -3.722 11.865 4.722 1.00 0.57 H new ATOM 0 HG1 THR A 4 -5.135 11.706 3.141 1.00 0.61 H new ATOM 0 HG21 THR A 4 -2.857 13.723 3.352 1.00 0.66 H new ATOM 0 HG22 THR A 4 -1.551 12.885 4.223 1.00 0.66 H new ATOM 0 HG23 THR A 4 -1.797 12.585 2.486 1.00 0.66 H new ATOM 66 N PRO A 5 -3.545 9.257 5.827 1.00 0.47 N ATOM 67 CA PRO A 5 -4.408 8.300 6.525 1.00 0.51 C ATOM 68 C PRO A 5 -5.890 8.608 6.337 1.00 0.51 C ATOM 69 O PRO A 5 -6.483 9.348 7.122 1.00 0.65 O ATOM 70 CB PRO A 5 -4.010 8.475 7.990 1.00 0.62 C ATOM 71 CG PRO A 5 -3.532 9.881 8.078 1.00 0.58 C ATOM 72 CD PRO A 5 -2.860 10.168 6.763 1.00 0.53 C ATOM 0 HA PRO A 5 -4.280 7.285 6.149 1.00 0.51 H new ATOM 0 HB2 PRO A 5 -4.856 8.300 8.655 1.00 0.62 H new ATOM 0 HB3 PRO A 5 -3.229 7.771 8.276 1.00 0.62 H new ATOM 0 HG2 PRO A 5 -4.362 10.566 8.251 1.00 0.58 H new ATOM 0 HG3 PRO A 5 -2.837 10.007 8.908 1.00 0.58 H new ATOM 0 HD2 PRO A 5 -2.979 11.211 6.469 1.00 0.53 H new ATOM 0 HD3 PRO A 5 -1.789 9.970 6.807 1.00 0.53 H new ATOM 77 N ASP A 6 -6.480 8.041 5.290 1.00 0.74 N ATOM 78 CA ASP A 6 -7.894 8.254 4.997 1.00 0.84 C ATOM 79 C ASP A 6 -8.301 7.526 3.722 1.00 0.71 C ATOM 80 O ASP A 6 -9.408 6.992 3.626 1.00 0.67 O ATOM 81 CB ASP A 6 -8.191 9.751 4.859 1.00 1.07 C ATOM 82 CG ASP A 6 -7.376 10.402 3.759 1.00 2.06 C ATOM 83 OD1 ASP A 6 -7.849 10.422 2.602 1.00 2.51 O ATOM 84 OD2 ASP A 6 -6.265 10.891 4.052 1.00 2.69 O ATOM 0 H ASP A 6 -6.001 7.430 4.629 1.00 0.74 H new ATOM 0 HA ASP A 6 -8.474 7.850 5.827 1.00 0.84 H new ATOM 0 HB2 ASP A 6 -9.252 9.891 4.653 1.00 1.07 H new ATOM 0 HB3 ASP A 6 -7.982 10.249 5.806 1.00 1.07 H new ATOM 88 N SER A 7 -7.401 7.506 2.744 1.00 0.77 N ATOM 89 CA SER A 7 -7.667 6.844 1.473 1.00 0.72 C ATOM 90 C SER A 7 -6.889 5.538 1.367 1.00 0.54 C ATOM 91 O SER A 7 -6.024 5.250 2.194 1.00 0.67 O ATOM 92 CB SER A 7 -7.300 7.765 0.308 1.00 0.96 C ATOM 93 OG SER A 7 -8.042 8.972 0.358 1.00 1.89 O ATOM 0 H SER A 7 -6.481 7.941 2.808 1.00 0.77 H new ATOM 0 HA SER A 7 -8.732 6.617 1.426 1.00 0.72 H new ATOM 0 HB2 SER A 7 -6.234 7.989 0.339 1.00 0.96 H new ATOM 0 HB3 SER A 7 -7.491 7.256 -0.636 1.00 0.96 H new ATOM 0 HG SER A 7 -7.730 9.517 1.110 1.00 1.89 H new ATOM 98 N ALA A 8 -7.204 4.750 0.345 1.00 0.47 N ATOM 99 CA ALA A 8 -6.536 3.473 0.130 1.00 0.35 C ATOM 100 C ALA A 8 -5.666 3.514 -1.122 1.00 0.31 C ATOM 101 O ALA A 8 -5.740 4.458 -1.911 1.00 0.38 O ATOM 102 CB ALA A 8 -7.560 2.351 0.027 1.00 0.44 C ATOM 0 H ALA A 8 -7.918 4.974 -0.348 1.00 0.47 H new ATOM 0 HA ALA A 8 -5.889 3.281 0.986 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -7.046 1.403 -0.134 1.00 0.44 H new ATOM 0 HB2 ALA A 8 -8.137 2.299 0.950 1.00 0.44 H new ATOM 0 HB3 ALA A 8 -8.231 2.546 -0.810 1.00 0.44 H new ATOM 108 N TRP A 9 -4.842 2.487 -1.298 1.00 0.30 N ATOM 109 CA TRP A 9 -3.958 2.406 -2.455 1.00 0.30 C ATOM 110 C TRP A 9 -3.680 0.952 -2.816 1.00 0.32 C ATOM 111 O TRP A 9 -3.888 0.052 -2.003 1.00 0.39 O ATOM 112 CB TRP A 9 -2.643 3.135 -2.172 1.00 0.34 C ATOM 113 CG TRP A 9 -2.836 4.529 -1.658 1.00 0.35 C ATOM 114 CD1 TRP A 9 -2.879 4.920 -0.351 1.00 0.40 C ATOM 115 CD2 TRP A 9 -3.015 5.716 -2.439 1.00 0.42 C ATOM 116 NE1 TRP A 9 -3.069 6.279 -0.271 1.00 0.41 N ATOM 117 CE2 TRP A 9 -3.156 6.790 -1.539 1.00 0.42 C ATOM 118 CE3 TRP A 9 -3.066 5.977 -3.812 1.00 0.56 C ATOM 119 CZ2 TRP A 9 -3.347 8.100 -1.967 1.00 0.52 C ATOM 120 CZ3 TRP A 9 -3.255 7.280 -4.235 1.00 0.69 C ATOM 121 CH2 TRP A 9 -3.393 8.327 -3.316 1.00 0.66 C ATOM 0 H TRP A 9 -4.768 1.699 -0.654 1.00 0.30 H new ATOM 0 HA TRP A 9 -4.454 2.886 -3.299 1.00 0.30 H new ATOM 0 HB2 TRP A 9 -2.068 2.563 -1.444 1.00 0.34 H new ATOM 0 HB3 TRP A 9 -2.052 3.171 -3.087 1.00 0.34 H new ATOM 0 HD1 TRP A 9 -2.778 4.258 0.497 1.00 0.40 H new ATOM 0 HE1 TRP A 9 -3.135 6.819 0.592 1.00 0.41 H new ATOM 0 HE3 TRP A 9 -2.960 5.176 -4.529 1.00 0.56 H new ATOM 0 HZ2 TRP A 9 -3.455 8.909 -1.260 1.00 0.52 H new ATOM 0 HZ3 TRP A 9 -3.297 7.494 -5.293 1.00 0.69 H new ATOM 0 HH2 TRP A 9 -3.539 9.334 -3.679 1.00 0.66 H new ATOM 131 N LYS A 10 -3.207 0.724 -4.038 1.00 0.34 N ATOM 132 CA LYS A 10 -2.906 -0.626 -4.495 1.00 0.37 C ATOM 133 C LYS A 10 -1.399 -0.851 -4.580 1.00 0.34 C ATOM 134 O LYS A 10 -0.656 0.016 -5.040 1.00 0.34 O ATOM 135 CB LYS A 10 -3.550 -0.887 -5.858 1.00 0.43 C ATOM 136 CG LYS A 10 -2.912 -0.108 -6.996 1.00 1.01 C ATOM 137 CD LYS A 10 -3.333 -0.654 -8.352 1.00 1.03 C ATOM 138 CE LYS A 10 -4.847 -0.703 -8.489 1.00 1.28 C ATOM 139 NZ LYS A 10 -5.452 0.657 -8.460 1.00 2.04 N ATOM 0 H LYS A 10 -3.025 1.455 -4.726 1.00 0.34 H new ATOM 0 HA LYS A 10 -3.319 -1.325 -3.768 1.00 0.37 H new ATOM 0 HB2 LYS A 10 -3.489 -1.952 -6.080 1.00 0.43 H new ATOM 0 HB3 LYS A 10 -4.608 -0.632 -5.804 1.00 0.43 H new ATOM 0 HG2 LYS A 10 -3.194 0.942 -6.922 1.00 1.01 H new ATOM 0 HG3 LYS A 10 -1.827 -0.153 -6.906 1.00 1.01 H new ATOM 0 HD2 LYS A 10 -2.915 -0.030 -9.142 1.00 1.03 H new ATOM 0 HD3 LYS A 10 -2.922 -1.655 -8.486 1.00 1.03 H new ATOM 0 HE2 LYS A 10 -5.111 -1.198 -9.424 1.00 1.28 H new ATOM 0 HE3 LYS A 10 -5.265 -1.304 -7.681 1.00 1.28 H new ATOM 0 HZ1 LYS A 10 -6.481 0.582 -8.590 1.00 2.04 H new ATOM 0 HZ2 LYS A 10 -5.251 1.107 -7.544 1.00 2.04 H new ATOM 0 HZ3 LYS A 10 -5.047 1.233 -9.225 1.00 2.04 H new ATOM 149 N ILE A 11 -0.955 -2.022 -4.132 1.00 0.36 N ATOM 150 CA ILE A 11 0.460 -2.365 -4.153 1.00 0.36 C ATOM 151 C ILE A 11 0.880 -2.895 -5.521 1.00 0.32 C ATOM 152 O ILE A 11 0.280 -3.833 -6.045 1.00 0.38 O ATOM 153 CB ILE A 11 0.797 -3.422 -3.079 1.00 0.41 C ATOM 154 CG1 ILE A 11 0.456 -2.893 -1.685 1.00 0.48 C ATOM 155 CG2 ILE A 11 2.266 -3.821 -3.155 1.00 0.43 C ATOM 156 CD1 ILE A 11 0.809 -3.855 -0.571 1.00 0.56 C ATOM 0 H ILE A 11 -1.558 -2.750 -3.749 1.00 0.36 H new ATOM 0 HA ILE A 11 1.010 -1.449 -3.938 1.00 0.36 H new ATOM 0 HB ILE A 11 0.194 -4.309 -3.271 1.00 0.41 H new ATOM 0 HG12 ILE A 11 0.983 -1.953 -1.523 1.00 0.48 H new ATOM 0 HG13 ILE A 11 -0.611 -2.673 -1.640 1.00 0.48 H new ATOM 0 HG21 ILE A 11 2.481 -4.566 -2.389 1.00 0.43 H new ATOM 0 HG22 ILE A 11 2.479 -4.240 -4.139 1.00 0.43 H new ATOM 0 HG23 ILE A 11 2.891 -2.943 -2.991 1.00 0.43 H new ATOM 0 HD11 ILE A 11 0.540 -3.415 0.389 1.00 0.56 H new ATOM 0 HD12 ILE A 11 0.262 -4.788 -0.709 1.00 0.56 H new ATOM 0 HD13 ILE A 11 1.880 -4.057 -0.590 1.00 0.56 H new ATOM 167 N THR A 12 1.919 -2.291 -6.086 1.00 0.28 N ATOM 168 CA THR A 12 2.436 -2.707 -7.383 1.00 0.27 C ATOM 169 C THR A 12 3.960 -2.765 -7.351 1.00 0.27 C ATOM 170 O THR A 12 4.639 -2.109 -8.140 1.00 0.30 O ATOM 171 CB THR A 12 1.987 -1.758 -8.511 1.00 0.30 C ATOM 172 OG1 THR A 12 0.568 -1.565 -8.452 1.00 0.91 O ATOM 173 CG2 THR A 12 2.366 -2.320 -9.874 1.00 0.97 C ATOM 0 H THR A 12 2.421 -1.509 -5.664 1.00 0.28 H new ATOM 0 HA THR A 12 2.031 -3.698 -7.589 1.00 0.27 H new ATOM 0 HB THR A 12 2.492 -0.802 -8.374 1.00 0.30 H new ATOM 0 HG1 THR A 12 0.290 -0.960 -9.171 1.00 0.91 H new ATOM 0 HG21 THR A 12 2.039 -1.633 -10.655 1.00 0.97 H new ATOM 0 HG22 THR A 12 3.448 -2.443 -9.929 1.00 0.97 H new ATOM 0 HG23 THR A 12 1.883 -3.287 -10.016 1.00 0.97 H new ATOM 181 N GLY A 13 4.487 -3.552 -6.420 1.00 0.29 N ATOM 182 CA GLY A 13 5.927 -3.691 -6.287 1.00 0.33 C ATOM 183 C GLY A 13 6.617 -3.939 -7.614 1.00 0.37 C ATOM 184 O GLY A 13 6.691 -5.076 -8.082 1.00 0.45 O ATOM 0 H GLY A 13 3.942 -4.098 -5.753 1.00 0.29 H new ATOM 0 HA2 GLY A 13 6.335 -2.787 -5.834 1.00 0.33 H new ATOM 0 HA3 GLY A 13 6.147 -4.515 -5.608 1.00 0.33 H new ATOM 188 N PHE A 14 7.124 -2.872 -8.220 1.00 0.34 N ATOM 189 CA PHE A 14 7.817 -2.975 -9.497 1.00 0.41 C ATOM 190 C PHE A 14 8.929 -1.937 -9.592 1.00 0.39 C ATOM 191 O PHE A 14 8.682 -0.776 -9.921 1.00 0.43 O ATOM 192 CB PHE A 14 6.833 -2.793 -10.656 1.00 0.50 C ATOM 193 CG PHE A 14 7.469 -2.936 -12.009 1.00 0.60 C ATOM 194 CD1 PHE A 14 8.093 -1.857 -12.612 1.00 0.69 C ATOM 195 CD2 PHE A 14 7.445 -4.153 -12.674 1.00 0.70 C ATOM 196 CE1 PHE A 14 8.681 -1.987 -13.856 1.00 0.79 C ATOM 197 CE2 PHE A 14 8.032 -4.288 -13.918 1.00 0.81 C ATOM 198 CZ PHE A 14 8.651 -3.204 -14.510 1.00 0.81 C ATOM 0 H PHE A 14 7.068 -1.925 -7.846 1.00 0.34 H new ATOM 0 HA PHE A 14 8.261 -3.968 -9.563 1.00 0.41 H new ATOM 0 HB2 PHE A 14 6.032 -3.526 -10.561 1.00 0.50 H new ATOM 0 HB3 PHE A 14 6.374 -1.807 -10.581 1.00 0.50 H new ATOM 0 HD1 PHE A 14 8.121 -0.904 -12.105 1.00 0.69 H new ATOM 0 HD2 PHE A 14 6.963 -5.004 -12.215 1.00 0.70 H new ATOM 0 HE1 PHE A 14 9.164 -1.138 -14.317 1.00 0.79 H new ATOM 0 HE2 PHE A 14 8.007 -5.240 -14.427 1.00 0.81 H new ATOM 0 HZ PHE A 14 9.110 -3.308 -15.482 1.00 0.81 H new ATOM 207 N SER A 15 10.153 -2.358 -9.294 1.00 0.40 N ATOM 208 CA SER A 15 11.304 -1.465 -9.343 1.00 0.41 C ATOM 209 C SER A 15 12.206 -1.802 -10.524 1.00 0.43 C ATOM 210 O SER A 15 11.875 -2.656 -11.346 1.00 0.48 O ATOM 211 CB SER A 15 12.101 -1.553 -8.040 1.00 0.39 C ATOM 212 OG SER A 15 11.292 -1.226 -6.924 1.00 0.76 O ATOM 0 H SER A 15 10.374 -3.314 -9.015 1.00 0.40 H new ATOM 0 HA SER A 15 10.935 -0.447 -9.469 1.00 0.41 H new ATOM 0 HB2 SER A 15 12.500 -2.561 -7.921 1.00 0.39 H new ATOM 0 HB3 SER A 15 12.954 -0.876 -8.085 1.00 0.39 H new ATOM 0 HG SER A 15 10.487 -0.758 -7.229 1.00 0.76 H new ATOM 217 N ARG A 16 13.347 -1.127 -10.600 1.00 0.57 N ATOM 218 CA ARG A 16 14.299 -1.354 -11.680 1.00 0.61 C ATOM 219 C ARG A 16 15.050 -2.666 -11.476 1.00 0.59 C ATOM 220 O ARG A 16 15.498 -3.292 -12.437 1.00 0.63 O ATOM 221 CB ARG A 16 15.293 -0.193 -11.765 1.00 0.69 C ATOM 222 CG ARG A 16 14.689 1.091 -12.312 1.00 1.14 C ATOM 223 CD ARG A 16 13.575 1.617 -11.419 1.00 1.37 C ATOM 224 NE ARG A 16 13.084 2.917 -11.867 1.00 2.19 N ATOM 225 CZ ARG A 16 12.153 3.615 -11.223 1.00 2.67 C ATOM 226 NH1 ARG A 16 11.613 3.135 -10.111 1.00 2.41 N ATOM 227 NH2 ARG A 16 11.759 4.791 -11.692 1.00 3.58 N ATOM 0 H ARG A 16 13.635 -0.418 -9.926 1.00 0.57 H new ATOM 0 HA ARG A 16 13.742 -1.416 -12.615 1.00 0.61 H new ATOM 0 HB2 ARG A 16 15.697 0.001 -10.771 1.00 0.69 H new ATOM 0 HB3 ARG A 16 16.130 -0.489 -12.398 1.00 0.69 H new ATOM 0 HG2 ARG A 16 15.468 1.848 -12.406 1.00 1.14 H new ATOM 0 HG3 ARG A 16 14.298 0.911 -13.313 1.00 1.14 H new ATOM 0 HD2 ARG A 16 12.752 0.903 -11.407 1.00 1.37 H new ATOM 0 HD3 ARG A 16 13.940 1.700 -10.395 1.00 1.37 H new ATOM 0 HE ARG A 16 13.477 3.312 -12.721 1.00 2.19 H new ATOM 0 HH11 ARG A 16 11.912 2.229 -9.749 1.00 2.41 H new ATOM 0 HH12 ARG A 16 10.899 3.671 -9.618 1.00 2.41 H new ATOM 0 HH21 ARG A 16 12.170 5.162 -12.549 1.00 3.58 H new ATOM 0 HH22 ARG A 16 11.045 5.324 -11.196 1.00 3.58 H new ATOM 238 N ASP A 17 15.182 -3.078 -10.219 1.00 0.58 N ATOM 239 CA ASP A 17 15.879 -4.316 -9.892 1.00 0.63 C ATOM 240 C ASP A 17 15.595 -4.734 -8.452 1.00 0.57 C ATOM 241 O ASP A 17 16.493 -5.165 -7.731 1.00 0.62 O ATOM 242 CB ASP A 17 17.385 -4.144 -10.100 1.00 0.77 C ATOM 243 CG ASP A 17 18.160 -5.422 -9.843 1.00 1.61 C ATOM 244 OD1 ASP A 17 18.264 -6.252 -10.770 1.00 2.48 O ATOM 245 OD2 ASP A 17 18.661 -5.593 -8.712 1.00 1.86 O ATOM 0 H ASP A 17 14.816 -2.573 -9.412 1.00 0.58 H new ATOM 0 HA ASP A 17 15.514 -5.099 -10.556 1.00 0.63 H new ATOM 0 HB2 ASP A 17 17.571 -3.810 -11.121 1.00 0.77 H new ATOM 0 HB3 ASP A 17 17.752 -3.361 -9.436 1.00 0.77 H new ATOM 249 N ILE A 18 14.333 -4.612 -8.040 1.00 0.51 N ATOM 250 CA ILE A 18 13.925 -4.978 -6.687 1.00 0.50 C ATOM 251 C ILE A 18 14.512 -6.328 -6.280 1.00 0.50 C ATOM 252 O ILE A 18 14.118 -7.371 -6.801 1.00 0.57 O ATOM 253 CB ILE A 18 12.387 -5.025 -6.558 1.00 0.48 C ATOM 254 CG1 ILE A 18 11.974 -5.455 -5.148 1.00 0.52 C ATOM 255 CG2 ILE A 18 11.791 -5.963 -7.598 1.00 0.47 C ATOM 256 CD1 ILE A 18 10.478 -5.619 -4.981 1.00 0.56 C ATOM 0 H ILE A 18 13.576 -4.262 -8.626 1.00 0.51 H new ATOM 0 HA ILE A 18 14.310 -4.208 -6.018 1.00 0.50 H new ATOM 0 HB ILE A 18 12.000 -4.022 -6.736 1.00 0.48 H new ATOM 0 HG12 ILE A 18 12.464 -6.398 -4.906 1.00 0.52 H new ATOM 0 HG13 ILE A 18 12.333 -4.716 -4.432 1.00 0.52 H new ATOM 0 HG21 ILE A 18 10.706 -5.983 -7.491 1.00 0.47 H new ATOM 0 HG22 ILE A 18 12.051 -5.611 -8.596 1.00 0.47 H new ATOM 0 HG23 ILE A 18 12.188 -6.967 -7.452 1.00 0.47 H new ATOM 0 HD11 ILE A 18 10.257 -5.925 -3.958 1.00 0.56 H new ATOM 0 HD12 ILE A 18 9.982 -4.671 -5.191 1.00 0.56 H new ATOM 0 HD13 ILE A 18 10.116 -6.379 -5.673 1.00 0.56 H new ATOM 267 N SER A 19 15.460 -6.296 -5.350 1.00 0.57 N ATOM 268 CA SER A 19 16.104 -7.515 -4.875 1.00 0.59 C ATOM 269 C SER A 19 15.081 -8.472 -4.269 1.00 0.52 C ATOM 270 O SER A 19 14.014 -8.050 -3.824 1.00 0.50 O ATOM 271 CB SER A 19 17.178 -7.175 -3.839 1.00 0.70 C ATOM 272 OG SER A 19 16.613 -6.524 -2.714 1.00 1.50 O ATOM 0 H SER A 19 15.799 -5.440 -4.911 1.00 0.57 H new ATOM 0 HA SER A 19 16.572 -8.007 -5.728 1.00 0.59 H new ATOM 0 HB2 SER A 19 17.682 -8.087 -3.520 1.00 0.70 H new ATOM 0 HB3 SER A 19 17.935 -6.534 -4.292 1.00 0.70 H new ATOM 0 HG SER A 19 17.319 -6.319 -2.066 1.00 1.50 H new ATOM 277 N PRO A 20 15.394 -9.779 -4.248 1.00 0.54 N ATOM 278 CA PRO A 20 14.498 -10.797 -3.690 1.00 0.51 C ATOM 279 C PRO A 20 14.219 -10.566 -2.210 1.00 0.53 C ATOM 280 O PRO A 20 13.148 -10.908 -1.710 1.00 0.51 O ATOM 281 CB PRO A 20 15.262 -12.110 -3.889 1.00 0.55 C ATOM 282 CG PRO A 20 16.683 -11.706 -4.082 1.00 0.61 C ATOM 283 CD PRO A 20 16.641 -10.368 -4.763 1.00 0.61 C ATOM 0 HA PRO A 20 13.522 -10.785 -4.175 1.00 0.51 H new ATOM 0 HB2 PRO A 20 15.152 -12.765 -3.025 1.00 0.55 H new ATOM 0 HB3 PRO A 20 14.887 -12.657 -4.754 1.00 0.55 H new ATOM 0 HG2 PRO A 20 17.204 -11.642 -3.127 1.00 0.61 H new ATOM 0 HG3 PRO A 20 17.218 -12.437 -4.689 1.00 0.61 H new ATOM 0 HD2 PRO A 20 17.510 -9.759 -4.512 1.00 0.61 H new ATOM 0 HD3 PRO A 20 16.624 -10.467 -5.848 1.00 0.61 H new ATOM 288 N ALA A 21 15.189 -9.986 -1.512 1.00 0.58 N ATOM 289 CA ALA A 21 15.041 -9.709 -0.088 1.00 0.64 C ATOM 290 C ALA A 21 13.724 -8.996 0.193 1.00 0.62 C ATOM 291 O ALA A 21 12.998 -9.354 1.119 1.00 0.65 O ATOM 292 CB ALA A 21 16.212 -8.874 0.413 1.00 0.71 C ATOM 0 H ALA A 21 16.084 -9.699 -1.908 1.00 0.58 H new ATOM 0 HA ALA A 21 15.034 -10.660 0.445 1.00 0.64 H new ATOM 0 HB1 ALA A 21 16.088 -8.675 1.477 1.00 0.71 H new ATOM 0 HB2 ALA A 21 17.142 -9.418 0.252 1.00 0.71 H new ATOM 0 HB3 ALA A 21 16.245 -7.930 -0.131 1.00 0.71 H new ATOM 298 N TYR A 22 13.426 -7.982 -0.611 1.00 0.60 N ATOM 299 CA TYR A 22 12.194 -7.217 -0.457 1.00 0.61 C ATOM 300 C TYR A 22 11.038 -7.879 -1.202 1.00 0.54 C ATOM 301 O TYR A 22 9.893 -7.849 -0.748 1.00 0.57 O ATOM 302 CB TYR A 22 12.389 -5.787 -0.970 1.00 0.66 C ATOM 303 CG TYR A 22 13.495 -5.036 -0.266 1.00 0.90 C ATOM 304 CD1 TYR A 22 13.313 -4.541 1.020 1.00 0.99 C ATOM 305 CD2 TYR A 22 14.720 -4.821 -0.884 1.00 1.28 C ATOM 306 CE1 TYR A 22 14.321 -3.853 1.668 1.00 1.34 C ATOM 307 CE2 TYR A 22 15.733 -4.134 -0.242 1.00 1.72 C ATOM 308 CZ TYR A 22 15.528 -3.653 1.034 1.00 1.72 C ATOM 309 OH TYR A 22 16.534 -2.967 1.676 1.00 2.17 O ATOM 0 H TYR A 22 14.022 -7.670 -1.378 1.00 0.60 H new ATOM 0 HA TYR A 22 11.949 -7.189 0.605 1.00 0.61 H new ATOM 0 HB2 TYR A 22 12.606 -5.820 -2.038 1.00 0.66 H new ATOM 0 HB3 TYR A 22 11.455 -5.237 -0.851 1.00 0.66 H new ATOM 0 HD1 TYR A 22 12.369 -4.697 1.521 1.00 0.99 H new ATOM 0 HD2 TYR A 22 14.884 -5.197 -1.883 1.00 1.28 H new ATOM 0 HE1 TYR A 22 14.164 -3.474 2.667 1.00 1.34 H new ATOM 0 HE2 TYR A 22 16.680 -3.975 -0.737 1.00 1.72 H new ATOM 0 HH TYR A 22 17.319 -2.915 1.092 1.00 2.17 H new ATOM 318 N ARG A 23 11.349 -8.480 -2.347 1.00 0.48 N ATOM 319 CA ARG A 23 10.341 -9.141 -3.173 1.00 0.44 C ATOM 320 C ARG A 23 9.837 -10.429 -2.523 1.00 0.45 C ATOM 321 O ARG A 23 8.649 -10.559 -2.226 1.00 0.45 O ATOM 322 CB ARG A 23 10.914 -9.446 -4.557 1.00 0.45 C ATOM 323 CG ARG A 23 9.929 -10.130 -5.489 1.00 0.54 C ATOM 324 CD ARG A 23 8.703 -9.266 -5.741 1.00 0.53 C ATOM 325 NE ARG A 23 7.783 -9.885 -6.690 1.00 0.70 N ATOM 326 CZ ARG A 23 6.613 -9.358 -7.032 1.00 1.08 C ATOM 327 NH1 ARG A 23 6.228 -8.201 -6.511 1.00 1.57 N ATOM 328 NH2 ARG A 23 5.829 -9.987 -7.898 1.00 1.47 N ATOM 0 H ARG A 23 12.295 -8.523 -2.726 1.00 0.48 H new ATOM 0 HA ARG A 23 9.494 -8.461 -3.271 1.00 0.44 H new ATOM 0 HB2 ARG A 23 11.248 -8.515 -5.015 1.00 0.45 H new ATOM 0 HB3 ARG A 23 11.794 -10.079 -4.445 1.00 0.45 H new ATOM 0 HG2 ARG A 23 10.419 -10.353 -6.437 1.00 0.54 H new ATOM 0 HG3 ARG A 23 9.621 -11.083 -5.058 1.00 0.54 H new ATOM 0 HD2 ARG A 23 8.186 -9.087 -4.798 1.00 0.53 H new ATOM 0 HD3 ARG A 23 9.017 -8.294 -6.122 1.00 0.53 H new ATOM 0 HE ARG A 23 8.054 -10.772 -7.114 1.00 0.70 H new ATOM 0 HH11 ARG A 23 6.831 -7.715 -5.847 1.00 1.57 H new ATOM 0 HH12 ARG A 23 5.329 -7.797 -6.774 1.00 1.57 H new ATOM 0 HH21 ARG A 23 6.125 -10.876 -8.301 1.00 1.47 H new ATOM 0 HH22 ARG A 23 4.930 -9.582 -8.160 1.00 1.47 H new ATOM 339 N GLN A 24 10.743 -11.379 -2.307 1.00 0.49 N ATOM 340 CA GLN A 24 10.388 -12.663 -1.701 1.00 0.55 C ATOM 341 C GLN A 24 9.431 -12.490 -0.522 1.00 0.58 C ATOM 342 O GLN A 24 8.556 -13.325 -0.294 1.00 0.66 O ATOM 343 CB GLN A 24 11.647 -13.399 -1.241 1.00 0.69 C ATOM 344 CG GLN A 24 12.590 -13.764 -2.376 1.00 1.52 C ATOM 345 CD GLN A 24 13.795 -14.552 -1.904 1.00 2.03 C ATOM 346 OE1 GLN A 24 14.249 -14.394 -0.770 1.00 2.61 O ATOM 347 NE2 GLN A 24 14.321 -15.407 -2.772 1.00 2.69 N ATOM 0 H GLN A 24 11.731 -11.285 -2.543 1.00 0.49 H new ATOM 0 HA GLN A 24 9.879 -13.253 -2.463 1.00 0.55 H new ATOM 0 HB2 GLN A 24 12.180 -12.775 -0.524 1.00 0.69 H new ATOM 0 HB3 GLN A 24 11.354 -14.309 -0.717 1.00 0.69 H new ATOM 0 HG2 GLN A 24 12.048 -14.348 -3.120 1.00 1.52 H new ATOM 0 HG3 GLN A 24 12.927 -12.853 -2.870 1.00 1.52 H new ATOM 0 HE21 GLN A 24 13.913 -15.506 -3.701 1.00 2.69 H new ATOM 0 HE22 GLN A 24 15.134 -15.965 -2.510 1.00 2.69 H new ATOM 354 N LYS A 25 9.602 -11.405 0.224 1.00 0.59 N ATOM 355 CA LYS A 25 8.749 -11.129 1.378 1.00 0.68 C ATOM 356 C LYS A 25 7.284 -11.021 0.965 1.00 0.61 C ATOM 357 O LYS A 25 6.412 -11.640 1.573 1.00 0.71 O ATOM 358 CB LYS A 25 9.193 -9.840 2.070 1.00 0.79 C ATOM 359 CG LYS A 25 10.523 -9.963 2.795 1.00 0.99 C ATOM 360 CD LYS A 25 10.935 -8.643 3.427 1.00 1.43 C ATOM 361 CE LYS A 25 12.288 -8.748 4.111 1.00 2.05 C ATOM 362 NZ LYS A 25 12.679 -7.472 4.770 1.00 2.59 N ATOM 0 H LYS A 25 10.321 -10.702 0.053 1.00 0.59 H new ATOM 0 HA LYS A 25 8.848 -11.961 2.075 1.00 0.68 H new ATOM 0 HB2 LYS A 25 9.266 -9.046 1.327 1.00 0.79 H new ATOM 0 HB3 LYS A 25 8.426 -9.539 2.784 1.00 0.79 H new ATOM 0 HG2 LYS A 25 10.449 -10.730 3.566 1.00 0.99 H new ATOM 0 HG3 LYS A 25 11.292 -10.288 2.095 1.00 0.99 H new ATOM 0 HD2 LYS A 25 10.973 -7.869 2.661 1.00 1.43 H new ATOM 0 HD3 LYS A 25 10.182 -8.336 4.153 1.00 1.43 H new ATOM 0 HE2 LYS A 25 12.258 -9.545 4.854 1.00 2.05 H new ATOM 0 HE3 LYS A 25 13.045 -9.024 3.377 1.00 2.05 H new ATOM 0 HZ1 LYS A 25 13.607 -7.586 5.224 1.00 2.59 H new ATOM 0 HZ2 LYS A 25 12.733 -6.716 4.058 1.00 2.59 H new ATOM 0 HZ3 LYS A 25 11.970 -7.221 5.489 1.00 2.59 H new ATOM 372 N LEU A 26 7.021 -10.228 -0.068 1.00 0.55 N ATOM 373 CA LEU A 26 5.659 -10.037 -0.556 1.00 0.57 C ATOM 374 C LEU A 26 5.022 -11.369 -0.940 1.00 0.60 C ATOM 375 O LEU A 26 3.934 -11.705 -0.471 1.00 0.68 O ATOM 376 CB LEU A 26 5.653 -9.091 -1.757 1.00 0.55 C ATOM 377 CG LEU A 26 6.219 -7.699 -1.482 1.00 0.69 C ATOM 378 CD1 LEU A 26 6.143 -6.834 -2.732 1.00 1.30 C ATOM 379 CD2 LEU A 26 5.475 -7.042 -0.329 1.00 1.29 C ATOM 0 H LEU A 26 7.731 -9.708 -0.583 1.00 0.55 H new ATOM 0 HA LEU A 26 5.072 -9.595 0.250 1.00 0.57 H new ATOM 0 HB2 LEU A 26 6.227 -9.548 -2.564 1.00 0.55 H new ATOM 0 HB3 LEU A 26 4.628 -8.987 -2.114 1.00 0.55 H new ATOM 0 HG LEU A 26 7.267 -7.802 -1.201 1.00 0.69 H new ATOM 0 HD11 LEU A 26 6.551 -5.846 -2.516 1.00 1.30 H new ATOM 0 HD12 LEU A 26 6.720 -7.298 -3.531 1.00 1.30 H new ATOM 0 HD13 LEU A 26 5.103 -6.737 -3.045 1.00 1.30 H new ATOM 0 HD21 LEU A 26 5.890 -6.051 -0.146 1.00 1.29 H new ATOM 0 HD22 LEU A 26 4.419 -6.952 -0.582 1.00 1.29 H new ATOM 0 HD23 LEU A 26 5.582 -7.652 0.568 1.00 1.29 H new ATOM 390 N LEU A 27 5.702 -12.124 -1.798 1.00 0.59 N ATOM 391 CA LEU A 27 5.201 -13.417 -2.246 1.00 0.71 C ATOM 392 C LEU A 27 4.750 -14.274 -1.065 1.00 0.82 C ATOM 393 O LEU A 27 3.675 -14.873 -1.096 1.00 0.95 O ATOM 394 CB LEU A 27 6.273 -14.158 -3.045 1.00 0.75 C ATOM 395 CG LEU A 27 6.669 -13.497 -4.368 1.00 0.71 C ATOM 396 CD1 LEU A 27 7.727 -14.326 -5.083 1.00 0.82 C ATOM 397 CD2 LEU A 27 5.449 -13.309 -5.256 1.00 0.77 C ATOM 0 H LEU A 27 6.603 -11.861 -2.197 1.00 0.59 H new ATOM 0 HA LEU A 27 4.339 -13.235 -2.888 1.00 0.71 H new ATOM 0 HB2 LEU A 27 7.164 -14.256 -2.425 1.00 0.75 H new ATOM 0 HB3 LEU A 27 5.917 -15.167 -3.253 1.00 0.75 H new ATOM 0 HG LEU A 27 7.090 -12.516 -4.150 1.00 0.71 H new ATOM 0 HD11 LEU A 27 7.996 -13.841 -6.021 1.00 0.82 H new ATOM 0 HD12 LEU A 27 8.611 -14.411 -4.451 1.00 0.82 H new ATOM 0 HD13 LEU A 27 7.332 -15.321 -5.289 1.00 0.82 H new ATOM 0 HD21 LEU A 27 5.749 -12.838 -6.192 1.00 0.77 H new ATOM 0 HD22 LEU A 27 4.999 -14.279 -5.466 1.00 0.77 H new ATOM 0 HD23 LEU A 27 4.723 -12.675 -4.747 1.00 0.77 H new ATOM 408 N SER A 28 5.578 -14.329 -0.026 1.00 0.84 N ATOM 409 CA SER A 28 5.261 -15.114 1.161 1.00 0.98 C ATOM 410 C SER A 28 3.913 -14.703 1.746 1.00 0.89 C ATOM 411 O SER A 28 3.064 -15.548 2.030 1.00 0.99 O ATOM 412 CB SER A 28 6.356 -14.955 2.219 1.00 1.15 C ATOM 413 OG SER A 28 6.056 -15.708 3.380 1.00 1.64 O ATOM 0 H SER A 28 6.472 -13.840 0.017 1.00 0.84 H new ATOM 0 HA SER A 28 5.204 -16.161 0.862 1.00 0.98 H new ATOM 0 HB2 SER A 28 7.312 -15.279 1.809 1.00 1.15 H new ATOM 0 HB3 SER A 28 6.462 -13.902 2.482 1.00 1.15 H new ATOM 0 HG SER A 28 6.771 -15.591 4.040 1.00 1.64 H new ATOM 418 N LEU A 29 3.723 -13.399 1.924 1.00 0.78 N ATOM 419 CA LEU A 29 2.480 -12.876 2.477 1.00 0.78 C ATOM 420 C LEU A 29 1.341 -13.001 1.469 1.00 0.74 C ATOM 421 O LEU A 29 0.171 -13.064 1.847 1.00 0.82 O ATOM 422 CB LEU A 29 2.654 -11.411 2.887 1.00 0.86 C ATOM 423 CG LEU A 29 3.791 -11.146 3.876 1.00 1.06 C ATOM 424 CD1 LEU A 29 3.865 -9.666 4.217 1.00 1.64 C ATOM 425 CD2 LEU A 29 3.606 -11.978 5.136 1.00 1.42 C ATOM 0 H LEU A 29 4.415 -12.686 1.693 1.00 0.78 H new ATOM 0 HA LEU A 29 2.229 -13.465 3.359 1.00 0.78 H new ATOM 0 HB2 LEU A 29 2.827 -10.817 1.990 1.00 0.86 H new ATOM 0 HB3 LEU A 29 1.721 -11.059 3.327 1.00 0.86 H new ATOM 0 HG LEU A 29 4.731 -11.438 3.408 1.00 1.06 H new ATOM 0 HD11 LEU A 29 4.679 -9.495 4.922 1.00 1.64 H new ATOM 0 HD12 LEU A 29 4.045 -9.092 3.308 1.00 1.64 H new ATOM 0 HD13 LEU A 29 2.924 -9.349 4.666 1.00 1.64 H new ATOM 0 HD21 LEU A 29 4.424 -11.777 5.828 1.00 1.42 H new ATOM 0 HD22 LEU A 29 2.659 -11.718 5.608 1.00 1.42 H new ATOM 0 HD23 LEU A 29 3.603 -13.037 4.876 1.00 1.42 H new ATOM 436 N GLY A 30 1.690 -13.038 0.187 1.00 0.68 N ATOM 437 CA GLY A 30 0.684 -13.158 -0.853 1.00 0.73 C ATOM 438 C GLY A 30 0.292 -11.819 -1.448 1.00 0.71 C ATOM 439 O GLY A 30 -0.768 -11.693 -2.061 1.00 0.82 O ATOM 0 H GLY A 30 2.651 -12.987 -0.150 1.00 0.68 H new ATOM 0 HA2 GLY A 30 1.061 -13.806 -1.644 1.00 0.73 H new ATOM 0 HA3 GLY A 30 -0.202 -13.641 -0.441 1.00 0.73 H new ATOM 443 N MET A 31 1.148 -10.816 -1.267 1.00 0.63 N ATOM 444 CA MET A 31 0.882 -9.484 -1.793 1.00 0.66 C ATOM 445 C MET A 31 1.552 -9.294 -3.150 1.00 0.56 C ATOM 446 O MET A 31 2.679 -8.807 -3.232 1.00 0.54 O ATOM 447 CB MET A 31 1.376 -8.416 -0.815 1.00 0.74 C ATOM 448 CG MET A 31 0.834 -8.584 0.595 1.00 0.94 C ATOM 449 SD MET A 31 1.451 -7.325 1.729 1.00 1.95 S ATOM 450 CE MET A 31 0.696 -7.850 3.266 1.00 2.55 C ATOM 0 H MET A 31 2.029 -10.902 -0.761 1.00 0.63 H new ATOM 0 HA MET A 31 -0.196 -9.379 -1.919 1.00 0.66 H new ATOM 0 HB2 MET A 31 2.465 -8.442 -0.782 1.00 0.74 H new ATOM 0 HB3 MET A 31 1.092 -7.433 -1.190 1.00 0.74 H new ATOM 0 HG2 MET A 31 -0.255 -8.542 0.569 1.00 0.94 H new ATOM 0 HG3 MET A 31 1.106 -9.571 0.970 1.00 0.94 H new ATOM 0 HE1 MET A 31 0.629 -7.002 3.947 1.00 2.55 H new ATOM 0 HE2 MET A 31 -0.304 -8.235 3.067 1.00 2.55 H new ATOM 0 HE3 MET A 31 1.303 -8.633 3.721 1.00 2.55 H new ATOM 458 N LEU A 32 0.855 -9.686 -4.209 1.00 0.56 N ATOM 459 CA LEU A 32 1.384 -9.555 -5.560 1.00 0.49 C ATOM 460 C LEU A 32 0.953 -8.228 -6.176 1.00 0.44 C ATOM 461 O LEU A 32 -0.020 -7.617 -5.732 1.00 0.45 O ATOM 462 CB LEU A 32 0.910 -10.719 -6.436 1.00 0.52 C ATOM 463 CG LEU A 32 1.519 -12.085 -6.103 1.00 0.59 C ATOM 464 CD1 LEU A 32 1.129 -12.527 -4.700 1.00 0.69 C ATOM 465 CD2 LEU A 32 1.083 -13.121 -7.128 1.00 0.66 C ATOM 0 H LEU A 32 -0.077 -10.097 -4.158 1.00 0.56 H new ATOM 0 HA LEU A 32 2.472 -9.578 -5.505 1.00 0.49 H new ATOM 0 HB2 LEU A 32 -0.174 -10.794 -6.354 1.00 0.52 H new ATOM 0 HB3 LEU A 32 1.136 -10.484 -7.476 1.00 0.52 H new ATOM 0 HG LEU A 32 2.605 -11.993 -6.139 1.00 0.59 H new ATOM 0 HD11 LEU A 32 1.574 -13.499 -4.488 1.00 0.69 H new ATOM 0 HD12 LEU A 32 1.490 -11.797 -3.975 1.00 0.69 H new ATOM 0 HD13 LEU A 32 0.044 -12.602 -4.631 1.00 0.69 H new ATOM 0 HD21 LEU A 32 1.523 -14.087 -6.879 1.00 0.66 H new ATOM 0 HD22 LEU A 32 -0.004 -13.205 -7.121 1.00 0.66 H new ATOM 0 HD23 LEU A 32 1.417 -12.815 -8.119 1.00 0.66 H new ATOM 476 N PRO A 33 1.670 -7.764 -7.213 1.00 0.41 N ATOM 477 CA PRO A 33 1.348 -6.505 -7.885 1.00 0.40 C ATOM 478 C PRO A 33 -0.140 -6.396 -8.198 1.00 0.38 C ATOM 479 O PRO A 33 -0.742 -7.328 -8.728 1.00 0.51 O ATOM 480 CB PRO A 33 2.170 -6.570 -9.170 1.00 0.43 C ATOM 481 CG PRO A 33 3.334 -7.437 -8.832 1.00 0.45 C ATOM 482 CD PRO A 33 2.841 -8.430 -7.812 1.00 0.43 C ATOM 0 HA PRO A 33 1.576 -5.634 -7.270 1.00 0.40 H new ATOM 0 HB2 PRO A 33 1.589 -6.990 -9.991 1.00 0.43 H new ATOM 0 HB3 PRO A 33 2.494 -5.577 -9.484 1.00 0.43 H new ATOM 0 HG2 PRO A 33 3.710 -7.946 -9.719 1.00 0.45 H new ATOM 0 HG3 PRO A 33 4.157 -6.844 -8.432 1.00 0.45 H new ATOM 0 HD2 PRO A 33 2.569 -9.378 -8.275 1.00 0.43 H new ATOM 0 HD3 PRO A 33 3.604 -8.648 -7.064 1.00 0.43 H new ATOM 487 N GLY A 34 -0.724 -5.252 -7.865 1.00 0.34 N ATOM 488 CA GLY A 34 -2.138 -5.045 -8.104 1.00 0.33 C ATOM 489 C GLY A 34 -2.981 -5.371 -6.885 1.00 0.31 C ATOM 490 O GLY A 34 -4.193 -5.559 -6.994 1.00 0.40 O ATOM 0 H GLY A 34 -0.242 -4.463 -7.433 1.00 0.34 H new ATOM 0 HA2 GLY A 34 -2.307 -4.008 -8.394 1.00 0.33 H new ATOM 0 HA3 GLY A 34 -2.458 -5.666 -8.941 1.00 0.33 H new ATOM 494 N SER A 35 -2.337 -5.437 -5.721 1.00 0.28 N ATOM 495 CA SER A 35 -3.036 -5.739 -4.477 1.00 0.28 C ATOM 496 C SER A 35 -3.690 -4.483 -3.911 1.00 0.28 C ATOM 497 O SER A 35 -3.505 -3.387 -4.438 1.00 0.37 O ATOM 498 CB SER A 35 -2.066 -6.331 -3.451 1.00 0.31 C ATOM 499 OG SER A 35 -2.734 -6.652 -2.243 1.00 0.62 O ATOM 0 H SER A 35 -1.334 -5.285 -5.615 1.00 0.28 H new ATOM 0 HA SER A 35 -3.814 -6.472 -4.691 1.00 0.28 H new ATOM 0 HB2 SER A 35 -1.600 -7.227 -3.861 1.00 0.31 H new ATOM 0 HB3 SER A 35 -1.266 -5.619 -3.249 1.00 0.31 H new ATOM 0 HG SER A 35 -2.093 -7.030 -1.605 1.00 0.62 H new ATOM 504 N SER A 36 -4.458 -4.649 -2.840 1.00 0.25 N ATOM 505 CA SER A 36 -5.134 -3.523 -2.206 1.00 0.25 C ATOM 506 C SER A 36 -4.797 -3.458 -0.721 1.00 0.23 C ATOM 507 O SER A 36 -4.762 -4.481 -0.037 1.00 0.28 O ATOM 508 CB SER A 36 -6.648 -3.633 -2.394 1.00 0.30 C ATOM 509 OG SER A 36 -7.145 -4.843 -1.848 1.00 1.30 O ATOM 0 H SER A 36 -4.628 -5.550 -2.393 1.00 0.25 H new ATOM 0 HA SER A 36 -4.785 -2.607 -2.682 1.00 0.25 H new ATOM 0 HB2 SER A 36 -7.139 -2.786 -1.915 1.00 0.30 H new ATOM 0 HB3 SER A 36 -6.890 -3.583 -3.456 1.00 0.30 H new ATOM 0 HG SER A 36 -8.115 -4.887 -1.980 1.00 1.30 H new ATOM 514 N PHE A 37 -4.551 -2.249 -0.226 1.00 0.22 N ATOM 515 CA PHE A 37 -4.216 -2.057 1.179 1.00 0.23 C ATOM 516 C PHE A 37 -4.675 -0.688 1.668 1.00 0.23 C ATOM 517 O PHE A 37 -4.863 0.236 0.876 1.00 0.33 O ATOM 518 CB PHE A 37 -2.709 -2.209 1.392 1.00 0.25 C ATOM 519 CG PHE A 37 -1.903 -1.073 0.831 1.00 0.26 C ATOM 520 CD1 PHE A 37 -1.801 -0.891 -0.539 1.00 0.32 C ATOM 521 CD2 PHE A 37 -1.249 -0.187 1.670 1.00 0.27 C ATOM 522 CE1 PHE A 37 -1.061 0.153 -1.061 1.00 0.36 C ATOM 523 CE2 PHE A 37 -0.507 0.859 1.155 1.00 0.30 C ATOM 524 CZ PHE A 37 -0.412 1.032 -0.205 1.00 0.33 C ATOM 0 H PHE A 37 -4.577 -1.390 -0.776 1.00 0.22 H new ATOM 0 HA PHE A 37 -4.736 -2.821 1.757 1.00 0.23 H new ATOM 0 HB2 PHE A 37 -2.508 -2.293 2.460 1.00 0.25 H new ATOM 0 HB3 PHE A 37 -2.378 -3.140 0.932 1.00 0.25 H new ATOM 0 HD1 PHE A 37 -2.306 -1.573 -1.207 1.00 0.32 H new ATOM 0 HD2 PHE A 37 -1.320 -0.315 2.740 1.00 0.27 H new ATOM 0 HE1 PHE A 37 -0.988 0.284 -2.130 1.00 0.36 H new ATOM 0 HE2 PHE A 37 -0.001 1.541 1.822 1.00 0.30 H new ATOM 0 HZ PHE A 37 0.167 1.850 -0.607 1.00 0.33 H new ATOM 533 N HIS A 38 -4.852 -0.565 2.978 1.00 0.21 N ATOM 534 CA HIS A 38 -5.288 0.690 3.578 1.00 0.24 C ATOM 535 C HIS A 38 -4.148 1.348 4.350 1.00 0.24 C ATOM 536 O HIS A 38 -3.302 0.667 4.928 1.00 0.40 O ATOM 537 CB HIS A 38 -6.479 0.447 4.508 1.00 0.28 C ATOM 538 CG HIS A 38 -7.682 -0.104 3.809 1.00 1.17 C ATOM 539 ND1 HIS A 38 -8.051 -1.432 3.877 1.00 2.13 N ATOM 540 CD2 HIS A 38 -8.607 0.501 3.026 1.00 1.98 C ATOM 541 CE1 HIS A 38 -9.149 -1.619 3.165 1.00 2.94 C ATOM 542 NE2 HIS A 38 -9.506 -0.462 2.640 1.00 2.82 N ATOM 0 H HIS A 38 -4.700 -1.321 3.646 1.00 0.21 H new ATOM 0 HA HIS A 38 -5.594 1.362 2.776 1.00 0.24 H new ATOM 0 HB2 HIS A 38 -6.179 -0.244 5.296 1.00 0.28 H new ATOM 0 HB3 HIS A 38 -6.749 1.386 4.992 1.00 0.28 H new ATOM 0 HD2 HIS A 38 -8.633 1.546 2.756 1.00 1.98 H new ATOM 0 HE1 HIS A 38 -9.666 -2.558 3.035 1.00 2.94 H new ATOM 0 HE2 HIS A 38 -10.319 -0.308 2.044 1.00 2.82 H new ATOM 550 N VAL A 39 -4.133 2.678 4.356 1.00 0.27 N ATOM 551 CA VAL A 39 -3.097 3.428 5.056 1.00 0.27 C ATOM 552 C VAL A 39 -3.448 3.607 6.530 1.00 0.28 C ATOM 553 O VAL A 39 -4.542 4.060 6.868 1.00 0.40 O ATOM 554 CB VAL A 39 -2.880 4.814 4.416 1.00 0.39 C ATOM 555 CG1 VAL A 39 -1.785 5.576 5.149 1.00 1.28 C ATOM 556 CG2 VAL A 39 -2.547 4.678 2.938 1.00 0.88 C ATOM 0 H VAL A 39 -4.827 3.258 3.884 1.00 0.27 H new ATOM 0 HA VAL A 39 -2.176 2.850 4.974 1.00 0.27 H new ATOM 0 HB VAL A 39 -3.807 5.381 4.503 1.00 0.39 H new ATOM 0 HG11 VAL A 39 -1.646 6.552 4.683 1.00 1.28 H new ATOM 0 HG12 VAL A 39 -2.071 5.710 6.192 1.00 1.28 H new ATOM 0 HG13 VAL A 39 -0.853 5.013 5.097 1.00 1.28 H new ATOM 0 HG21 VAL A 39 -2.398 5.668 2.506 1.00 0.88 H new ATOM 0 HG22 VAL A 39 -1.636 4.091 2.823 1.00 0.88 H new ATOM 0 HG23 VAL A 39 -3.368 4.178 2.425 1.00 0.88 H new ATOM 566 N VAL A 40 -2.510 3.250 7.404 1.00 0.24 N ATOM 567 CA VAL A 40 -2.717 3.371 8.843 1.00 0.34 C ATOM 568 C VAL A 40 -2.263 4.736 9.351 1.00 0.37 C ATOM 569 O VAL A 40 -2.981 5.401 10.099 1.00 0.54 O ATOM 570 CB VAL A 40 -1.964 2.269 9.614 1.00 0.41 C ATOM 571 CG1 VAL A 40 -2.198 2.405 11.111 1.00 0.54 C ATOM 572 CG2 VAL A 40 -2.385 0.892 9.125 1.00 0.43 C ATOM 0 H VAL A 40 -1.599 2.875 7.140 1.00 0.24 H new ATOM 0 HA VAL A 40 -3.787 3.259 9.020 1.00 0.34 H new ATOM 0 HB VAL A 40 -0.897 2.386 9.426 1.00 0.41 H new ATOM 0 HG11 VAL A 40 -1.658 1.618 11.637 1.00 0.54 H new ATOM 0 HG12 VAL A 40 -1.840 3.378 11.448 1.00 0.54 H new ATOM 0 HG13 VAL A 40 -3.264 2.317 11.322 1.00 0.54 H new ATOM 0 HG21 VAL A 40 -1.843 0.127 9.681 1.00 0.43 H new ATOM 0 HG22 VAL A 40 -3.456 0.763 9.280 1.00 0.43 H new ATOM 0 HG23 VAL A 40 -2.158 0.798 8.063 1.00 0.43 H new ATOM 582 N ARG A 41 -1.067 5.147 8.942 1.00 0.27 N ATOM 583 CA ARG A 41 -0.516 6.435 9.354 1.00 0.31 C ATOM 584 C ARG A 41 0.718 6.786 8.528 1.00 0.31 C ATOM 585 O ARG A 41 1.635 5.976 8.393 1.00 0.40 O ATOM 586 CB ARG A 41 -0.155 6.407 10.840 1.00 0.40 C ATOM 587 CG ARG A 41 0.970 5.440 11.171 1.00 0.47 C ATOM 588 CD ARG A 41 1.276 5.428 12.660 1.00 0.57 C ATOM 589 NE ARG A 41 1.678 6.745 13.148 1.00 1.37 N ATOM 590 CZ ARG A 41 2.293 6.944 14.309 1.00 1.62 C ATOM 591 NH1 ARG A 41 2.580 5.913 15.093 1.00 0.94 N ATOM 592 NH2 ARG A 41 2.623 8.171 14.685 1.00 2.80 N ATOM 0 H ARG A 41 -0.460 4.607 8.325 1.00 0.27 H new ATOM 0 HA ARG A 41 -1.276 7.198 9.185 1.00 0.31 H new ATOM 0 HB2 ARG A 41 0.134 7.410 11.155 1.00 0.40 H new ATOM 0 HB3 ARG A 41 -1.039 6.134 11.416 1.00 0.40 H new ATOM 0 HG2 ARG A 41 0.695 4.436 10.847 1.00 0.47 H new ATOM 0 HG3 ARG A 41 1.866 5.720 10.617 1.00 0.47 H new ATOM 0 HD2 ARG A 41 0.396 5.092 13.208 1.00 0.57 H new ATOM 0 HD3 ARG A 41 2.070 4.709 12.861 1.00 0.57 H new ATOM 0 HE ARG A 41 1.475 7.557 12.565 1.00 1.37 H new ATOM 0 HH11 ARG A 41 2.329 4.967 14.805 1.00 0.94 H new ATOM 0 HH12 ARG A 41 3.052 6.066 15.984 1.00 0.94 H new ATOM 0 HH21 ARG A 41 2.405 8.965 14.083 1.00 2.80 H new ATOM 0 HH22 ARG A 41 3.095 8.322 15.577 1.00 2.80 H new ATOM 603 N VAL A 42 0.739 7.998 7.981 1.00 0.33 N ATOM 604 CA VAL A 42 1.863 8.448 7.171 1.00 0.39 C ATOM 605 C VAL A 42 2.179 9.917 7.428 1.00 0.43 C ATOM 606 O VAL A 42 1.320 10.680 7.873 1.00 0.49 O ATOM 607 CB VAL A 42 1.590 8.248 5.668 1.00 0.52 C ATOM 608 CG1 VAL A 42 2.816 8.604 4.845 1.00 0.97 C ATOM 609 CG2 VAL A 42 1.165 6.816 5.391 1.00 1.20 C ATOM 0 H VAL A 42 -0.009 8.684 8.084 1.00 0.33 H new ATOM 0 HA VAL A 42 2.721 7.841 7.461 1.00 0.39 H new ATOM 0 HB VAL A 42 0.778 8.915 5.378 1.00 0.52 H new ATOM 0 HG11 VAL A 42 2.600 8.455 3.787 1.00 0.97 H new ATOM 0 HG12 VAL A 42 3.080 9.647 5.018 1.00 0.97 H new ATOM 0 HG13 VAL A 42 3.649 7.965 5.138 1.00 0.97 H new ATOM 0 HG21 VAL A 42 0.976 6.692 4.325 1.00 1.20 H new ATOM 0 HG22 VAL A 42 1.958 6.135 5.701 1.00 1.20 H new ATOM 0 HG23 VAL A 42 0.256 6.592 5.949 1.00 1.20 H new ATOM 619 N ALA A 43 3.419 10.307 7.147 1.00 0.47 N ATOM 620 CA ALA A 43 3.855 11.684 7.343 1.00 0.55 C ATOM 621 C ALA A 43 4.499 12.235 6.074 1.00 0.69 C ATOM 622 O ALA A 43 5.219 11.522 5.376 1.00 0.81 O ATOM 623 CB ALA A 43 4.829 11.767 8.508 1.00 0.55 C ATOM 0 H ALA A 43 4.141 9.686 6.782 1.00 0.47 H new ATOM 0 HA ALA A 43 2.979 12.291 7.572 1.00 0.55 H new ATOM 0 HB1 ALA A 43 5.147 12.801 8.644 1.00 0.55 H new ATOM 0 HB2 ALA A 43 4.340 11.416 9.417 1.00 0.55 H new ATOM 0 HB3 ALA A 43 5.699 11.144 8.300 1.00 0.55 H new ATOM 629 N PRO A 44 4.249 13.518 5.759 1.00 0.83 N ATOM 630 CA PRO A 44 4.810 14.160 4.566 1.00 1.00 C ATOM 631 C PRO A 44 6.320 14.362 4.662 1.00 0.98 C ATOM 632 O PRO A 44 7.001 14.514 3.647 1.00 1.15 O ATOM 633 CB PRO A 44 4.093 15.512 4.519 1.00 1.14 C ATOM 634 CG PRO A 44 3.690 15.779 5.927 1.00 1.34 C ATOM 635 CD PRO A 44 3.400 14.438 6.538 1.00 1.00 C ATOM 0 HA PRO A 44 4.664 13.551 3.674 1.00 1.00 H new ATOM 0 HB2 PRO A 44 4.750 16.295 4.141 1.00 1.14 H new ATOM 0 HB3 PRO A 44 3.226 15.477 3.859 1.00 1.14 H new ATOM 0 HG2 PRO A 44 4.485 16.291 6.470 1.00 1.34 H new ATOM 0 HG3 PRO A 44 2.812 16.423 5.966 1.00 1.34 H new ATOM 0 HD2 PRO A 44 3.652 14.417 7.598 1.00 1.00 H new ATOM 0 HD3 PRO A 44 2.345 14.178 6.455 1.00 1.00 H new ATOM 640 N LEU A 45 6.839 14.362 5.886 1.00 0.85 N ATOM 641 CA LEU A 45 8.270 14.545 6.109 1.00 0.90 C ATOM 642 C LEU A 45 9.011 13.215 6.006 1.00 0.91 C ATOM 643 O LEU A 45 10.026 13.111 5.318 1.00 1.23 O ATOM 644 CB LEU A 45 8.519 15.173 7.481 1.00 0.90 C ATOM 645 CG LEU A 45 7.863 16.538 7.698 1.00 1.76 C ATOM 646 CD1 LEU A 45 8.259 17.111 9.049 1.00 2.51 C ATOM 647 CD2 LEU A 45 8.244 17.495 6.578 1.00 2.25 C ATOM 0 H LEU A 45 6.292 14.238 6.738 1.00 0.85 H new ATOM 0 HA LEU A 45 8.649 15.214 5.336 1.00 0.90 H new ATOM 0 HB2 LEU A 45 8.158 14.488 8.248 1.00 0.90 H new ATOM 0 HB3 LEU A 45 9.594 15.277 7.626 1.00 0.90 H new ATOM 0 HG LEU A 45 6.781 16.407 7.685 1.00 1.76 H new ATOM 0 HD11 LEU A 45 7.783 18.082 9.186 1.00 2.51 H new ATOM 0 HD12 LEU A 45 7.936 16.434 9.840 1.00 2.51 H new ATOM 0 HD13 LEU A 45 9.342 17.228 9.091 1.00 2.51 H new ATOM 0 HD21 LEU A 45 7.769 18.461 6.748 1.00 2.25 H new ATOM 0 HD22 LEU A 45 9.327 17.621 6.560 1.00 2.25 H new ATOM 0 HD23 LEU A 45 7.910 17.089 5.623 1.00 2.25 H new ATOM 658 N GLY A 46 8.499 12.204 6.699 1.00 0.72 N ATOM 659 CA GLY A 46 9.124 10.896 6.674 1.00 0.72 C ATOM 660 C GLY A 46 8.941 10.141 7.975 1.00 0.66 C ATOM 661 O GLY A 46 9.580 10.457 8.980 1.00 0.77 O ATOM 0 H GLY A 46 7.662 12.268 7.278 1.00 0.72 H new ATOM 0 HA2 GLY A 46 8.703 10.311 5.856 1.00 0.72 H new ATOM 0 HA3 GLY A 46 10.189 11.009 6.470 1.00 0.72 H new ATOM 665 N ASP A 47 8.063 9.144 7.958 1.00 0.53 N ATOM 666 CA ASP A 47 7.791 8.343 9.144 1.00 0.49 C ATOM 667 C ASP A 47 7.436 6.909 8.760 1.00 0.46 C ATOM 668 O ASP A 47 7.250 6.603 7.582 1.00 0.46 O ATOM 669 CB ASP A 47 6.652 8.971 9.953 1.00 0.45 C ATOM 670 CG ASP A 47 7.063 10.274 10.611 1.00 0.78 C ATOM 671 OD1 ASP A 47 7.171 11.292 9.897 1.00 0.94 O ATOM 672 OD2 ASP A 47 7.279 10.275 11.842 1.00 1.07 O ATOM 0 H ASP A 47 7.527 8.872 7.134 1.00 0.53 H new ATOM 0 HA ASP A 47 8.692 8.320 9.757 1.00 0.49 H new ATOM 0 HB2 ASP A 47 5.800 9.151 9.297 1.00 0.45 H new ATOM 0 HB3 ASP A 47 6.323 8.268 10.718 1.00 0.45 H new ATOM 676 N PRO A 48 7.340 6.008 9.753 1.00 0.47 N ATOM 677 CA PRO A 48 7.004 4.609 9.522 1.00 0.47 C ATOM 678 C PRO A 48 5.499 4.395 9.443 1.00 0.37 C ATOM 679 O PRO A 48 4.771 4.657 10.401 1.00 0.38 O ATOM 680 CB PRO A 48 7.582 3.885 10.749 1.00 0.56 C ATOM 681 CG PRO A 48 8.148 4.951 11.643 1.00 0.61 C ATOM 682 CD PRO A 48 7.582 6.262 11.172 1.00 0.53 C ATOM 0 HA PRO A 48 7.404 4.244 8.576 1.00 0.47 H new ATOM 0 HB2 PRO A 48 6.808 3.316 11.265 1.00 0.56 H new ATOM 0 HB3 PRO A 48 8.355 3.176 10.453 1.00 0.56 H new ATOM 0 HG2 PRO A 48 7.879 4.766 12.683 1.00 0.61 H new ATOM 0 HG3 PRO A 48 9.237 4.960 11.592 1.00 0.61 H new ATOM 0 HD2 PRO A 48 6.665 6.522 11.700 1.00 0.53 H new ATOM 0 HD3 PRO A 48 8.281 7.084 11.324 1.00 0.53 H new ATOM 687 N VAL A 49 5.045 3.916 8.294 1.00 0.32 N ATOM 688 CA VAL A 49 3.627 3.673 8.067 1.00 0.26 C ATOM 689 C VAL A 49 3.316 2.177 8.078 1.00 0.28 C ATOM 690 O VAL A 49 4.207 1.341 7.928 1.00 0.39 O ATOM 691 CB VAL A 49 3.178 4.301 6.726 1.00 0.27 C ATOM 692 CG1 VAL A 49 4.186 3.984 5.633 1.00 0.35 C ATOM 693 CG2 VAL A 49 1.779 3.840 6.326 1.00 0.31 C ATOM 0 H VAL A 49 5.642 3.687 7.499 1.00 0.32 H new ATOM 0 HA VAL A 49 3.073 4.142 8.880 1.00 0.26 H new ATOM 0 HB VAL A 49 3.135 5.382 6.861 1.00 0.27 H new ATOM 0 HG11 VAL A 49 3.858 4.432 4.695 1.00 0.35 H new ATOM 0 HG12 VAL A 49 5.160 4.389 5.908 1.00 0.35 H new ATOM 0 HG13 VAL A 49 4.264 2.904 5.512 1.00 0.35 H new ATOM 0 HG21 VAL A 49 1.500 4.303 5.379 1.00 0.31 H new ATOM 0 HG22 VAL A 49 1.771 2.756 6.216 1.00 0.31 H new ATOM 0 HG23 VAL A 49 1.066 4.132 7.097 1.00 0.31 H new ATOM 703 N HIS A 50 2.038 1.857 8.257 1.00 0.29 N ATOM 704 CA HIS A 50 1.584 0.471 8.286 1.00 0.31 C ATOM 705 C HIS A 50 0.478 0.251 7.261 1.00 0.29 C ATOM 706 O HIS A 50 -0.305 1.157 6.975 1.00 0.31 O ATOM 707 CB HIS A 50 1.081 0.104 9.685 1.00 0.34 C ATOM 708 CG HIS A 50 2.140 0.178 10.742 1.00 0.37 C ATOM 709 ND1 HIS A 50 2.474 1.347 11.394 1.00 1.13 N ATOM 710 CD2 HIS A 50 2.941 -0.783 11.262 1.00 1.08 C ATOM 711 CE1 HIS A 50 3.436 1.102 12.266 1.00 0.85 C ATOM 712 NE2 HIS A 50 3.735 -0.181 12.206 1.00 0.68 N ATOM 0 H HIS A 50 1.295 2.544 8.385 1.00 0.29 H new ATOM 0 HA HIS A 50 2.428 -0.172 8.035 1.00 0.31 H new ATOM 0 HB2 HIS A 50 0.263 0.772 9.955 1.00 0.34 H new ATOM 0 HB3 HIS A 50 0.673 -0.906 9.662 1.00 0.34 H new ATOM 0 HD2 HIS A 50 2.953 -1.827 10.986 1.00 1.08 H new ATOM 0 HE1 HIS A 50 3.899 1.829 12.917 1.00 0.85 H new ATOM 0 HE2 HIS A 50 4.443 -0.651 12.771 1.00 0.68 H new ATOM 720 N ILE A 51 0.415 -0.957 6.710 1.00 0.32 N ATOM 721 CA ILE A 51 -0.597 -1.286 5.714 1.00 0.32 C ATOM 722 C ILE A 51 -1.550 -2.363 6.222 1.00 0.32 C ATOM 723 O ILE A 51 -1.126 -3.335 6.849 1.00 0.31 O ATOM 724 CB ILE A 51 0.041 -1.769 4.397 1.00 0.34 C ATOM 725 CG1 ILE A 51 0.818 -3.067 4.628 1.00 0.34 C ATOM 726 CG2 ILE A 51 0.953 -0.695 3.823 1.00 0.36 C ATOM 727 CD1 ILE A 51 1.360 -3.680 3.355 1.00 0.36 C ATOM 0 H ILE A 51 1.051 -1.722 6.936 1.00 0.32 H new ATOM 0 HA ILE A 51 -1.156 -0.369 5.527 1.00 0.32 H new ATOM 0 HB ILE A 51 -0.753 -1.965 3.677 1.00 0.34 H new ATOM 0 HG12 ILE A 51 1.646 -2.869 5.308 1.00 0.34 H new ATOM 0 HG13 ILE A 51 0.166 -3.789 5.121 1.00 0.34 H new ATOM 0 HG21 ILE A 51 1.395 -1.052 2.893 1.00 0.36 H new ATOM 0 HG22 ILE A 51 0.374 0.207 3.626 1.00 0.36 H new ATOM 0 HG23 ILE A 51 1.744 -0.469 4.538 1.00 0.36 H new ATOM 0 HD11 ILE A 51 1.899 -4.597 3.594 1.00 0.36 H new ATOM 0 HD12 ILE A 51 0.534 -3.909 2.681 1.00 0.36 H new ATOM 0 HD13 ILE A 51 2.037 -2.976 2.872 1.00 0.36 H new ATOM 738 N GLU A 52 -2.837 -2.184 5.947 1.00 0.36 N ATOM 739 CA GLU A 52 -3.850 -3.143 6.368 1.00 0.39 C ATOM 740 C GLU A 52 -4.362 -3.941 5.175 1.00 0.42 C ATOM 741 O GLU A 52 -5.011 -3.393 4.284 1.00 0.43 O ATOM 742 CB GLU A 52 -5.015 -2.425 7.048 1.00 0.45 C ATOM 743 CG GLU A 52 -4.594 -1.559 8.223 1.00 1.01 C ATOM 744 CD GLU A 52 -3.819 -2.334 9.270 1.00 1.46 C ATOM 745 OE1 GLU A 52 -4.449 -3.094 10.036 1.00 1.91 O ATOM 746 OE2 GLU A 52 -2.580 -2.180 9.323 1.00 2.13 O ATOM 0 H GLU A 52 -3.203 -1.382 5.434 1.00 0.36 H new ATOM 0 HA GLU A 52 -3.392 -3.830 7.080 1.00 0.39 H new ATOM 0 HB2 GLU A 52 -5.526 -1.802 6.313 1.00 0.45 H new ATOM 0 HB3 GLU A 52 -5.736 -3.166 7.394 1.00 0.45 H new ATOM 0 HG2 GLU A 52 -3.982 -0.733 7.860 1.00 1.01 H new ATOM 0 HG3 GLU A 52 -5.480 -1.121 8.682 1.00 1.01 H new ATOM 751 N THR A 53 -4.066 -5.236 5.161 1.00 0.52 N ATOM 752 CA THR A 53 -4.495 -6.099 4.068 1.00 0.58 C ATOM 753 C THR A 53 -5.253 -7.320 4.588 1.00 0.61 C ATOM 754 O THR A 53 -5.499 -7.448 5.787 1.00 0.60 O ATOM 755 CB THR A 53 -3.295 -6.566 3.219 1.00 0.59 C ATOM 756 OG1 THR A 53 -2.315 -7.185 4.056 1.00 0.55 O ATOM 757 CG2 THR A 53 -2.670 -5.391 2.482 1.00 0.64 C ATOM 0 H THR A 53 -3.533 -5.709 5.891 1.00 0.52 H new ATOM 0 HA THR A 53 -5.164 -5.508 3.442 1.00 0.58 H new ATOM 0 HB THR A 53 -3.653 -7.289 2.486 1.00 0.59 H new ATOM 0 HG1 THR A 53 -2.518 -6.993 4.995 1.00 0.55 H new ATOM 0 HG21 THR A 53 -1.825 -5.741 1.889 1.00 0.64 H new ATOM 0 HG22 THR A 53 -3.412 -4.938 1.825 1.00 0.64 H new ATOM 0 HG23 THR A 53 -2.324 -4.651 3.204 1.00 0.64 H new ATOM 765 N ARG A 54 -5.616 -8.215 3.671 1.00 0.68 N ATOM 766 CA ARG A 54 -6.359 -9.427 4.013 1.00 0.73 C ATOM 767 C ARG A 54 -5.841 -10.076 5.294 1.00 0.67 C ATOM 768 O ARG A 54 -4.882 -10.848 5.271 1.00 0.69 O ATOM 769 CB ARG A 54 -6.288 -10.429 2.861 1.00 0.84 C ATOM 770 CG ARG A 54 -7.037 -11.721 3.133 1.00 1.47 C ATOM 771 CD ARG A 54 -8.476 -11.452 3.545 1.00 1.53 C ATOM 772 NE ARG A 54 -9.209 -10.715 2.520 1.00 2.10 N ATOM 773 CZ ARG A 54 -10.464 -10.303 2.668 1.00 2.32 C ATOM 774 NH1 ARG A 54 -11.121 -10.561 3.789 1.00 1.97 N ATOM 775 NH2 ARG A 54 -11.064 -9.632 1.693 1.00 3.04 N ATOM 0 H ARG A 54 -5.406 -8.122 2.677 1.00 0.68 H new ATOM 0 HA ARG A 54 -7.395 -9.135 4.185 1.00 0.73 H new ATOM 0 HB2 ARG A 54 -6.694 -9.966 1.962 1.00 0.84 H new ATOM 0 HB3 ARG A 54 -5.243 -10.661 2.656 1.00 0.84 H new ATOM 0 HG2 ARG A 54 -7.023 -12.346 2.240 1.00 1.47 H new ATOM 0 HG3 ARG A 54 -6.530 -12.279 3.920 1.00 1.47 H new ATOM 0 HD2 ARG A 54 -8.980 -12.398 3.741 1.00 1.53 H new ATOM 0 HD3 ARG A 54 -8.487 -10.886 4.476 1.00 1.53 H new ATOM 0 HE ARG A 54 -8.732 -10.505 1.643 1.00 2.10 H new ATOM 0 HH11 ARG A 54 -10.664 -11.077 4.541 1.00 1.97 H new ATOM 0 HH12 ARG A 54 -12.084 -10.244 3.900 1.00 1.97 H new ATOM 0 HH21 ARG A 54 -10.562 -9.432 0.828 1.00 3.04 H new ATOM 0 HH22 ARG A 54 -12.027 -9.317 1.809 1.00 3.04 H new ATOM 786 N ARG A 55 -6.484 -9.750 6.412 1.00 0.66 N ATOM 787 CA ARG A 55 -6.120 -10.301 7.711 1.00 0.66 C ATOM 788 C ARG A 55 -4.607 -10.328 7.920 1.00 0.62 C ATOM 789 O ARG A 55 -4.033 -11.375 8.215 1.00 0.70 O ATOM 790 CB ARG A 55 -6.688 -11.714 7.863 1.00 0.73 C ATOM 791 CG ARG A 55 -8.207 -11.763 7.849 1.00 1.06 C ATOM 792 CD ARG A 55 -8.718 -13.195 7.881 1.00 1.67 C ATOM 793 NE ARG A 55 -8.255 -13.914 9.064 1.00 2.43 N ATOM 794 CZ ARG A 55 -8.525 -15.194 9.302 1.00 3.17 C ATOM 795 NH1 ARG A 55 -9.251 -15.891 8.440 1.00 3.34 N ATOM 796 NH2 ARG A 55 -8.069 -15.776 10.402 1.00 4.11 N ATOM 0 H ARG A 55 -7.269 -9.099 6.442 1.00 0.66 H new ATOM 0 HA ARG A 55 -6.549 -9.648 8.471 1.00 0.66 H new ATOM 0 HB2 ARG A 55 -6.305 -12.339 7.057 1.00 0.73 H new ATOM 0 HB3 ARG A 55 -6.327 -12.143 8.798 1.00 0.73 H new ATOM 0 HG2 ARG A 55 -8.598 -11.217 8.707 1.00 1.06 H new ATOM 0 HG3 ARG A 55 -8.580 -11.262 6.956 1.00 1.06 H new ATOM 0 HD2 ARG A 55 -9.808 -13.192 7.862 1.00 1.67 H new ATOM 0 HD3 ARG A 55 -8.385 -13.719 6.985 1.00 1.67 H new ATOM 0 HE ARG A 55 -7.693 -13.406 9.747 1.00 2.43 H new ATOM 0 HH11 ARG A 55 -9.603 -15.446 7.593 1.00 3.34 H new ATOM 0 HH12 ARG A 55 -9.457 -16.873 8.624 1.00 3.34 H new ATOM 0 HH21 ARG A 55 -7.510 -15.242 11.067 1.00 4.11 H new ATOM 0 HH22 ARG A 55 -8.277 -16.758 10.583 1.00 4.11 H new ATOM 807 N VAL A 56 -3.965 -9.174 7.768 1.00 0.58 N ATOM 808 CA VAL A 56 -2.522 -9.083 7.955 1.00 0.57 C ATOM 809 C VAL A 56 -2.037 -7.643 7.828 1.00 0.49 C ATOM 810 O VAL A 56 -2.098 -7.047 6.752 1.00 0.50 O ATOM 811 CB VAL A 56 -1.764 -9.968 6.947 1.00 0.66 C ATOM 812 CG1 VAL A 56 -1.943 -9.445 5.532 1.00 1.02 C ATOM 813 CG2 VAL A 56 -0.290 -10.044 7.310 1.00 1.23 C ATOM 0 H VAL A 56 -4.418 -8.295 7.518 1.00 0.58 H new ATOM 0 HA VAL A 56 -2.313 -9.441 8.963 1.00 0.57 H new ATOM 0 HB VAL A 56 -2.181 -10.974 6.991 1.00 0.66 H new ATOM 0 HG11 VAL A 56 -1.400 -10.084 4.836 1.00 1.02 H new ATOM 0 HG12 VAL A 56 -3.002 -9.447 5.275 1.00 1.02 H new ATOM 0 HG13 VAL A 56 -1.556 -8.428 5.468 1.00 1.02 H new ATOM 0 HG21 VAL A 56 0.231 -10.673 6.588 1.00 1.23 H new ATOM 0 HG22 VAL A 56 0.140 -9.043 7.296 1.00 1.23 H new ATOM 0 HG23 VAL A 56 -0.182 -10.471 8.307 1.00 1.23 H new ATOM 823 N SER A 57 -1.557 -7.091 8.937 1.00 0.48 N ATOM 824 CA SER A 57 -1.059 -5.721 8.960 1.00 0.43 C ATOM 825 C SER A 57 0.465 -5.696 8.895 1.00 0.42 C ATOM 826 O SER A 57 1.142 -6.116 9.831 1.00 0.46 O ATOM 827 CB SER A 57 -1.534 -5.006 10.225 1.00 0.51 C ATOM 828 OG SER A 57 -0.979 -3.705 10.315 1.00 0.64 O ATOM 0 H SER A 57 -1.502 -7.573 9.834 1.00 0.48 H new ATOM 0 HA SER A 57 -1.453 -5.203 8.086 1.00 0.43 H new ATOM 0 HB2 SER A 57 -2.622 -4.941 10.223 1.00 0.51 H new ATOM 0 HB3 SER A 57 -1.251 -5.587 11.103 1.00 0.51 H new ATOM 0 HG SER A 57 -1.416 -3.117 9.664 1.00 0.64 H new ATOM 833 N LEU A 58 0.997 -5.201 7.783 1.00 0.38 N ATOM 834 CA LEU A 58 2.442 -5.120 7.602 1.00 0.40 C ATOM 835 C LEU A 58 2.926 -3.679 7.743 1.00 0.37 C ATOM 836 O LEU A 58 2.205 -2.738 7.415 1.00 0.38 O ATOM 837 CB LEU A 58 2.840 -5.672 6.231 1.00 0.43 C ATOM 838 CG LEU A 58 4.346 -5.777 5.992 1.00 0.96 C ATOM 839 CD1 LEU A 58 4.990 -6.678 7.036 1.00 1.50 C ATOM 840 CD2 LEU A 58 4.629 -6.294 4.590 1.00 1.54 C ATOM 0 H LEU A 58 0.452 -4.851 6.995 1.00 0.38 H new ATOM 0 HA LEU A 58 2.914 -5.723 8.378 1.00 0.40 H new ATOM 0 HB2 LEU A 58 2.398 -6.661 6.112 1.00 0.43 H new ATOM 0 HB3 LEU A 58 2.408 -5.035 5.460 1.00 0.43 H new ATOM 0 HG LEU A 58 4.780 -4.781 6.084 1.00 0.96 H new ATOM 0 HD11 LEU A 58 6.062 -6.741 6.850 1.00 1.50 H new ATOM 0 HD12 LEU A 58 4.817 -6.265 8.030 1.00 1.50 H new ATOM 0 HD13 LEU A 58 4.552 -7.674 6.977 1.00 1.50 H new ATOM 0 HD21 LEU A 58 5.706 -6.362 4.438 1.00 1.54 H new ATOM 0 HD22 LEU A 58 4.182 -7.281 4.469 1.00 1.54 H new ATOM 0 HD23 LEU A 58 4.202 -5.610 3.857 1.00 1.54 H new ATOM 851 N VAL A 59 4.148 -3.517 8.236 1.00 0.41 N ATOM 852 CA VAL A 59 4.727 -2.192 8.423 1.00 0.40 C ATOM 853 C VAL A 59 5.673 -1.835 7.283 1.00 0.40 C ATOM 854 O VAL A 59 6.424 -2.680 6.797 1.00 0.47 O ATOM 855 CB VAL A 59 5.489 -2.094 9.758 1.00 0.45 C ATOM 856 CG1 VAL A 59 6.623 -3.108 9.804 1.00 0.50 C ATOM 857 CG2 VAL A 59 6.015 -0.682 9.971 1.00 0.45 C ATOM 0 H VAL A 59 4.757 -4.287 8.514 1.00 0.41 H new ATOM 0 HA VAL A 59 3.897 -1.486 8.434 1.00 0.40 H new ATOM 0 HB VAL A 59 4.796 -2.324 10.568 1.00 0.45 H new ATOM 0 HG11 VAL A 59 7.149 -3.023 10.755 1.00 0.50 H new ATOM 0 HG12 VAL A 59 6.216 -4.114 9.703 1.00 0.50 H new ATOM 0 HG13 VAL A 59 7.318 -2.914 8.987 1.00 0.50 H new ATOM 0 HG21 VAL A 59 6.550 -0.632 10.919 1.00 0.45 H new ATOM 0 HG22 VAL A 59 6.692 -0.419 9.158 1.00 0.45 H new ATOM 0 HG23 VAL A 59 5.180 0.018 9.989 1.00 0.45 H new ATOM 867 N LEU A 60 5.630 -0.575 6.860 1.00 0.39 N ATOM 868 CA LEU A 60 6.482 -0.101 5.776 1.00 0.40 C ATOM 869 C LEU A 60 7.003 1.304 6.068 1.00 0.38 C ATOM 870 O LEU A 60 6.508 1.986 6.964 1.00 0.48 O ATOM 871 CB LEU A 60 5.714 -0.106 4.453 1.00 0.45 C ATOM 872 CG LEU A 60 5.293 -1.489 3.956 1.00 0.61 C ATOM 873 CD1 LEU A 60 4.444 -1.369 2.699 1.00 0.77 C ATOM 874 CD2 LEU A 60 6.516 -2.353 3.694 1.00 0.97 C ATOM 0 H LEU A 60 5.013 0.136 7.252 1.00 0.39 H new ATOM 0 HA LEU A 60 7.333 -0.777 5.696 1.00 0.40 H new ATOM 0 HB2 LEU A 60 4.822 0.510 4.566 1.00 0.45 H new ATOM 0 HB3 LEU A 60 6.333 0.365 3.689 1.00 0.45 H new ATOM 0 HG LEU A 60 4.693 -1.967 4.730 1.00 0.61 H new ATOM 0 HD11 LEU A 60 4.154 -2.363 2.360 1.00 0.77 H new ATOM 0 HD12 LEU A 60 3.550 -0.785 2.918 1.00 0.77 H new ATOM 0 HD13 LEU A 60 5.019 -0.873 1.917 1.00 0.77 H new ATOM 0 HD21 LEU A 60 6.199 -3.334 3.341 1.00 0.97 H new ATOM 0 HD22 LEU A 60 7.141 -1.879 2.937 1.00 0.97 H new ATOM 0 HD23 LEU A 60 7.086 -2.466 4.616 1.00 0.97 H new ATOM 885 N ARG A 61 8.005 1.728 5.305 1.00 0.51 N ATOM 886 CA ARG A 61 8.595 3.050 5.486 1.00 0.58 C ATOM 887 C ARG A 61 8.688 3.791 4.156 1.00 0.54 C ATOM 888 O ARG A 61 8.788 3.174 3.095 1.00 0.59 O ATOM 889 CB ARG A 61 9.981 2.930 6.120 1.00 0.69 C ATOM 890 CG ARG A 61 9.982 2.176 7.438 1.00 1.34 C ATOM 891 CD ARG A 61 11.364 2.158 8.069 1.00 1.51 C ATOM 892 NE ARG A 61 11.812 3.498 8.436 1.00 2.06 N ATOM 893 CZ ARG A 61 13.042 3.776 8.854 1.00 2.47 C ATOM 894 NH1 ARG A 61 13.945 2.811 8.948 1.00 2.45 N ATOM 895 NH2 ARG A 61 13.368 5.020 9.175 1.00 3.32 N ATOM 0 H ARG A 61 8.425 1.177 4.557 1.00 0.51 H new ATOM 0 HA ARG A 61 7.949 3.622 6.152 1.00 0.58 H new ATOM 0 HB2 ARG A 61 10.649 2.425 5.422 1.00 0.69 H new ATOM 0 HB3 ARG A 61 10.385 3.929 6.282 1.00 0.69 H new ATOM 0 HG2 ARG A 61 9.274 2.640 8.124 1.00 1.34 H new ATOM 0 HG3 ARG A 61 9.643 1.153 7.273 1.00 1.34 H new ATOM 0 HD2 ARG A 61 11.350 1.524 8.956 1.00 1.51 H new ATOM 0 HD3 ARG A 61 12.076 1.715 7.372 1.00 1.51 H new ATOM 0 HE ARG A 61 11.143 4.265 8.368 1.00 2.06 H new ATOM 0 HH11 ARG A 61 13.696 1.854 8.699 1.00 2.45 H new ATOM 0 HH12 ARG A 61 14.889 3.026 9.269 1.00 2.45 H new ATOM 0 HH21 ARG A 61 12.674 5.764 9.101 1.00 3.32 H new ATOM 0 HH22 ARG A 61 14.312 5.233 9.496 1.00 3.32 H new ATOM 906 N LYS A 62 8.662 5.117 4.226 1.00 0.69 N ATOM 907 CA LYS A 62 8.731 5.951 3.031 1.00 0.74 C ATOM 908 C LYS A 62 9.899 5.547 2.132 1.00 0.68 C ATOM 909 O LYS A 62 9.873 5.786 0.925 1.00 0.76 O ATOM 910 CB LYS A 62 8.863 7.426 3.421 1.00 0.92 C ATOM 911 CG LYS A 62 8.754 8.383 2.245 1.00 1.88 C ATOM 912 CD LYS A 62 7.316 8.825 2.011 1.00 2.95 C ATOM 913 CE LYS A 62 6.389 7.639 1.799 1.00 3.60 C ATOM 914 NZ LYS A 62 5.012 8.069 1.431 1.00 4.70 N ATOM 0 H LYS A 62 8.593 5.639 5.100 1.00 0.69 H new ATOM 0 HA LYS A 62 7.807 5.805 2.472 1.00 0.74 H new ATOM 0 HB2 LYS A 62 8.090 7.670 4.149 1.00 0.92 H new ATOM 0 HB3 LYS A 62 9.824 7.578 3.913 1.00 0.92 H new ATOM 0 HG2 LYS A 62 9.378 9.257 2.428 1.00 1.88 H new ATOM 0 HG3 LYS A 62 9.137 7.900 1.346 1.00 1.88 H new ATOM 0 HD2 LYS A 62 6.971 9.408 2.865 1.00 2.95 H new ATOM 0 HD3 LYS A 62 7.274 9.480 1.140 1.00 2.95 H new ATOM 0 HE2 LYS A 62 6.792 6.999 1.013 1.00 3.60 H new ATOM 0 HE3 LYS A 62 6.351 7.041 2.709 1.00 3.60 H new ATOM 0 HZ1 LYS A 62 4.411 7.231 1.295 1.00 4.70 H new ATOM 0 HZ2 LYS A 62 4.617 8.658 2.192 1.00 4.70 H new ATOM 0 HZ3 LYS A 62 5.044 8.618 0.549 1.00 4.70 H new ATOM 924 N LYS A 63 10.920 4.935 2.724 1.00 0.64 N ATOM 925 CA LYS A 63 12.089 4.504 1.966 1.00 0.71 C ATOM 926 C LYS A 63 11.825 3.173 1.270 1.00 0.63 C ATOM 927 O LYS A 63 12.399 2.884 0.219 1.00 0.73 O ATOM 928 CB LYS A 63 13.308 4.383 2.883 1.00 0.88 C ATOM 929 CG LYS A 63 13.175 3.294 3.934 1.00 0.88 C ATOM 930 CD LYS A 63 14.387 3.258 4.851 1.00 1.10 C ATOM 931 CE LYS A 63 15.665 2.981 4.074 1.00 1.67 C ATOM 932 NZ LYS A 63 16.866 3.007 4.954 1.00 2.28 N ATOM 0 H LYS A 63 10.962 4.727 3.722 1.00 0.64 H new ATOM 0 HA LYS A 63 12.293 5.257 1.205 1.00 0.71 H new ATOM 0 HB2 LYS A 63 14.191 4.183 2.275 1.00 0.88 H new ATOM 0 HB3 LYS A 63 13.473 5.338 3.381 1.00 0.88 H new ATOM 0 HG2 LYS A 63 12.275 3.464 4.525 1.00 0.88 H new ATOM 0 HG3 LYS A 63 13.058 2.327 3.445 1.00 0.88 H new ATOM 0 HD2 LYS A 63 14.477 4.210 5.374 1.00 1.10 H new ATOM 0 HD3 LYS A 63 14.247 2.489 5.610 1.00 1.10 H new ATOM 0 HE2 LYS A 63 15.591 2.008 3.589 1.00 1.67 H new ATOM 0 HE3 LYS A 63 15.778 3.723 3.284 1.00 1.67 H new ATOM 0 HZ1 LYS A 63 17.716 2.814 4.387 1.00 2.28 H new ATOM 0 HZ2 LYS A 63 16.951 3.944 5.398 1.00 2.28 H new ATOM 0 HZ3 LYS A 63 16.771 2.282 5.693 1.00 2.28 H new ATOM 942 N ASP A 64 10.952 2.366 1.863 1.00 0.54 N ATOM 943 CA ASP A 64 10.610 1.063 1.303 1.00 0.54 C ATOM 944 C ASP A 64 9.553 1.196 0.209 1.00 0.46 C ATOM 945 O ASP A 64 9.545 0.430 -0.755 1.00 0.56 O ATOM 946 CB ASP A 64 10.111 0.125 2.404 1.00 0.56 C ATOM 947 CG ASP A 64 11.184 -0.180 3.431 1.00 1.38 C ATOM 948 OD1 ASP A 64 11.941 -1.153 3.225 1.00 1.49 O ATOM 949 OD2 ASP A 64 11.267 0.553 4.438 1.00 2.30 O ATOM 0 H ASP A 64 10.468 2.591 2.732 1.00 0.54 H new ATOM 0 HA ASP A 64 11.511 0.641 0.858 1.00 0.54 H new ATOM 0 HB2 ASP A 64 9.253 0.577 2.902 1.00 0.56 H new ATOM 0 HB3 ASP A 64 9.765 -0.806 1.956 1.00 0.56 H new ATOM 953 N LEU A 65 8.659 2.168 0.365 1.00 0.39 N ATOM 954 CA LEU A 65 7.601 2.395 -0.614 1.00 0.41 C ATOM 955 C LEU A 65 8.160 2.984 -1.907 1.00 0.45 C ATOM 956 O LEU A 65 7.529 2.898 -2.961 1.00 0.52 O ATOM 957 CB LEU A 65 6.528 3.326 -0.045 1.00 0.51 C ATOM 958 CG LEU A 65 5.598 2.687 0.989 1.00 0.49 C ATOM 959 CD1 LEU A 65 6.324 2.486 2.308 1.00 0.67 C ATOM 960 CD2 LEU A 65 4.355 3.541 1.183 1.00 0.70 C ATOM 0 H LEU A 65 8.646 2.810 1.158 1.00 0.39 H new ATOM 0 HA LEU A 65 7.151 1.428 -0.840 1.00 0.41 H new ATOM 0 HB2 LEU A 65 7.019 4.185 0.412 1.00 0.51 H new ATOM 0 HB3 LEU A 65 5.924 3.706 -0.869 1.00 0.51 H new ATOM 0 HG LEU A 65 5.288 1.709 0.619 1.00 0.49 H new ATOM 0 HD11 LEU A 65 5.647 2.031 3.030 1.00 0.67 H new ATOM 0 HD12 LEU A 65 7.183 1.833 2.155 1.00 0.67 H new ATOM 0 HD13 LEU A 65 6.664 3.450 2.687 1.00 0.67 H new ATOM 0 HD21 LEU A 65 3.704 3.073 1.921 1.00 0.70 H new ATOM 0 HD22 LEU A 65 4.645 4.532 1.531 1.00 0.70 H new ATOM 0 HD23 LEU A 65 3.824 3.631 0.235 1.00 0.70 H new ATOM 971 N ALA A 66 9.346 3.583 -1.823 1.00 0.46 N ATOM 972 CA ALA A 66 9.979 4.184 -2.991 1.00 0.52 C ATOM 973 C ALA A 66 10.187 3.160 -4.102 1.00 0.50 C ATOM 974 O ALA A 66 9.869 3.419 -5.263 1.00 0.66 O ATOM 975 CB ALA A 66 11.307 4.818 -2.600 1.00 0.60 C ATOM 0 H ALA A 66 9.885 3.664 -0.961 1.00 0.46 H new ATOM 0 HA ALA A 66 9.313 4.958 -3.373 1.00 0.52 H new ATOM 0 HB1 ALA A 66 11.771 5.264 -3.480 1.00 0.60 H new ATOM 0 HB2 ALA A 66 11.135 5.590 -1.850 1.00 0.60 H new ATOM 0 HB3 ALA A 66 11.968 4.055 -2.189 1.00 0.60 H new ATOM 981 N LEU A 67 10.719 1.998 -3.740 1.00 0.37 N ATOM 982 CA LEU A 67 10.973 0.939 -4.712 1.00 0.35 C ATOM 983 C LEU A 67 9.673 0.424 -5.321 1.00 0.31 C ATOM 984 O LEU A 67 9.502 0.437 -6.539 1.00 0.30 O ATOM 985 CB LEU A 67 11.732 -0.213 -4.052 1.00 0.38 C ATOM 986 CG LEU A 67 13.095 0.163 -3.470 1.00 0.43 C ATOM 987 CD1 LEU A 67 13.795 -1.067 -2.914 1.00 0.48 C ATOM 988 CD2 LEU A 67 13.956 0.837 -4.527 1.00 0.47 C ATOM 0 H LEU A 67 10.983 1.765 -2.783 1.00 0.37 H new ATOM 0 HA LEU A 67 11.581 1.358 -5.513 1.00 0.35 H new ATOM 0 HB2 LEU A 67 11.114 -0.626 -3.255 1.00 0.38 H new ATOM 0 HB3 LEU A 67 11.873 -1.004 -4.788 1.00 0.38 H new ATOM 0 HG LEU A 67 12.939 0.867 -2.653 1.00 0.43 H new ATOM 0 HD11 LEU A 67 14.763 -0.780 -2.504 1.00 0.48 H new ATOM 0 HD12 LEU A 67 13.184 -1.509 -2.127 1.00 0.48 H new ATOM 0 HD13 LEU A 67 13.940 -1.795 -3.712 1.00 0.48 H new ATOM 0 HD21 LEU A 67 14.923 1.098 -4.096 1.00 0.47 H new ATOM 0 HD22 LEU A 67 14.104 0.155 -5.365 1.00 0.47 H new ATOM 0 HD23 LEU A 67 13.459 1.741 -4.879 1.00 0.47 H new ATOM 999 N ILE A 68 8.760 -0.031 -4.467 1.00 0.31 N ATOM 1000 CA ILE A 68 7.479 -0.552 -4.930 1.00 0.30 C ATOM 1001 C ILE A 68 6.628 0.552 -5.546 1.00 0.30 C ATOM 1002 O ILE A 68 6.754 1.722 -5.183 1.00 0.37 O ATOM 1003 CB ILE A 68 6.688 -1.203 -3.781 1.00 0.34 C ATOM 1004 CG1 ILE A 68 6.399 -0.173 -2.691 1.00 0.38 C ATOM 1005 CG2 ILE A 68 7.457 -2.386 -3.213 1.00 0.38 C ATOM 1006 CD1 ILE A 68 5.625 -0.730 -1.517 1.00 0.43 C ATOM 0 H ILE A 68 8.883 -0.049 -3.455 1.00 0.31 H new ATOM 0 HA ILE A 68 7.701 -1.306 -5.685 1.00 0.30 H new ATOM 0 HB ILE A 68 5.738 -1.569 -4.171 1.00 0.34 H new ATOM 0 HG12 ILE A 68 7.343 0.236 -2.331 1.00 0.38 H new ATOM 0 HG13 ILE A 68 5.838 0.654 -3.125 1.00 0.38 H new ATOM 0 HG21 ILE A 68 6.885 -2.836 -2.401 1.00 0.38 H new ATOM 0 HG22 ILE A 68 7.618 -3.126 -3.997 1.00 0.38 H new ATOM 0 HG23 ILE A 68 8.420 -2.045 -2.833 1.00 0.38 H new ATOM 0 HD11 ILE A 68 5.458 0.059 -0.784 1.00 0.43 H new ATOM 0 HD12 ILE A 68 4.665 -1.113 -1.863 1.00 0.43 H new ATOM 0 HD13 ILE A 68 6.194 -1.538 -1.057 1.00 0.43 H new ATOM 1017 N GLU A 69 5.762 0.173 -6.480 1.00 0.29 N ATOM 1018 CA GLU A 69 4.890 1.133 -7.144 1.00 0.32 C ATOM 1019 C GLU A 69 3.489 1.091 -6.542 1.00 0.31 C ATOM 1020 O GLU A 69 2.891 0.024 -6.413 1.00 0.37 O ATOM 1021 CB GLU A 69 4.824 0.840 -8.645 1.00 0.34 C ATOM 1022 CG GLU A 69 4.178 1.953 -9.457 1.00 0.44 C ATOM 1023 CD GLU A 69 4.229 1.690 -10.949 1.00 1.30 C ATOM 1024 OE1 GLU A 69 5.237 2.067 -11.584 1.00 1.26 O ATOM 1025 OE2 GLU A 69 3.261 1.109 -11.484 1.00 2.29 O ATOM 0 H GLU A 69 5.646 -0.791 -6.793 1.00 0.29 H new ATOM 0 HA GLU A 69 5.303 2.131 -6.996 1.00 0.32 H new ATOM 0 HB2 GLU A 69 5.834 0.669 -9.018 1.00 0.34 H new ATOM 0 HB3 GLU A 69 4.266 -0.083 -8.802 1.00 0.34 H new ATOM 0 HG2 GLU A 69 3.139 2.068 -9.147 1.00 0.44 H new ATOM 0 HG3 GLU A 69 4.681 2.895 -9.240 1.00 0.44 H new ATOM 1030 N LEU A 70 2.974 2.256 -6.171 1.00 0.32 N ATOM 1031 CA LEU A 70 1.644 2.349 -5.582 1.00 0.33 C ATOM 1032 C LEU A 70 0.720 3.200 -6.446 1.00 0.33 C ATOM 1033 O LEU A 70 1.111 4.262 -6.931 1.00 0.45 O ATOM 1034 CB LEU A 70 1.729 2.928 -4.167 1.00 0.38 C ATOM 1035 CG LEU A 70 1.865 1.892 -3.049 1.00 0.95 C ATOM 1036 CD1 LEU A 70 2.889 0.831 -3.420 1.00 1.25 C ATOM 1037 CD2 LEU A 70 2.246 2.570 -1.742 1.00 1.85 C ATOM 0 H LEU A 70 3.457 3.149 -6.267 1.00 0.32 H new ATOM 0 HA LEU A 70 1.227 1.343 -5.528 1.00 0.33 H new ATOM 0 HB2 LEU A 70 2.581 3.606 -4.119 1.00 0.38 H new ATOM 0 HB3 LEU A 70 0.836 3.525 -3.981 1.00 0.38 H new ATOM 0 HG LEU A 70 0.901 1.401 -2.916 1.00 0.95 H new ATOM 0 HD11 LEU A 70 2.970 0.105 -2.611 1.00 1.25 H new ATOM 0 HD12 LEU A 70 2.574 0.325 -4.332 1.00 1.25 H new ATOM 0 HD13 LEU A 70 3.858 1.302 -3.583 1.00 1.25 H new ATOM 0 HD21 LEU A 70 2.339 1.820 -0.957 1.00 1.85 H new ATOM 0 HD22 LEU A 70 3.198 3.087 -1.864 1.00 1.85 H new ATOM 0 HD23 LEU A 70 1.475 3.290 -1.467 1.00 1.85 H new ATOM 1048 N GLU A 71 -0.505 2.723 -6.632 1.00 0.35 N ATOM 1049 CA GLU A 71 -1.491 3.434 -7.438 1.00 0.38 C ATOM 1050 C GLU A 71 -2.810 3.562 -6.688 1.00 0.37 C ATOM 1051 O GLU A 71 -3.102 2.779 -5.783 1.00 0.52 O ATOM 1052 CB GLU A 71 -1.713 2.708 -8.766 1.00 0.47 C ATOM 1053 CG GLU A 71 -2.774 3.355 -9.642 1.00 0.54 C ATOM 1054 CD GLU A 71 -3.003 2.600 -10.936 1.00 1.31 C ATOM 1055 OE1 GLU A 71 -3.863 1.695 -10.952 1.00 2.24 O ATOM 1056 OE2 GLU A 71 -2.321 2.915 -11.936 1.00 1.26 O ATOM 0 H GLU A 71 -0.840 1.845 -6.235 1.00 0.35 H new ATOM 0 HA GLU A 71 -1.109 4.435 -7.640 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -0.772 2.675 -9.314 1.00 0.47 H new ATOM 0 HB3 GLU A 71 -2.000 1.676 -8.563 1.00 0.47 H new ATOM 0 HG2 GLU A 71 -3.711 3.412 -9.088 1.00 0.54 H new ATOM 0 HG3 GLU A 71 -2.476 4.378 -9.871 1.00 0.54 H new ATOM 1061 N ALA A 72 -3.603 4.558 -7.064 1.00 0.45 N ATOM 1062 CA ALA A 72 -4.892 4.787 -6.425 1.00 0.52 C ATOM 1063 C ALA A 72 -5.848 3.627 -6.685 1.00 0.44 C ATOM 1064 O ALA A 72 -5.982 3.160 -7.817 1.00 0.53 O ATOM 1065 CB ALA A 72 -5.499 6.091 -6.919 1.00 0.76 C ATOM 0 H ALA A 72 -3.376 5.219 -7.807 1.00 0.45 H new ATOM 0 HA ALA A 72 -4.730 4.856 -5.349 1.00 0.52 H new ATOM 0 HB1 ALA A 72 -6.462 6.251 -6.434 1.00 0.76 H new ATOM 0 HB2 ALA A 72 -4.830 6.918 -6.679 1.00 0.76 H new ATOM 0 HB3 ALA A 72 -5.640 6.041 -7.999 1.00 0.76 H new ATOM 1071 N VAL A 73 -6.508 3.167 -5.629 1.00 0.58 N ATOM 1072 CA VAL A 73 -7.453 2.063 -5.741 1.00 0.64 C ATOM 1073 C VAL A 73 -8.591 2.406 -6.695 1.00 0.83 C ATOM 1074 O VAL A 73 -8.762 3.563 -7.082 1.00 0.99 O ATOM 1075 CB VAL A 73 -8.046 1.692 -4.370 1.00 0.78 C ATOM 1076 CG1 VAL A 73 -6.954 1.204 -3.429 1.00 1.01 C ATOM 1077 CG2 VAL A 73 -8.783 2.879 -3.770 1.00 1.16 C ATOM 0 H VAL A 73 -6.406 3.541 -4.686 1.00 0.58 H new ATOM 0 HA VAL A 73 -6.897 1.211 -6.133 1.00 0.64 H new ATOM 0 HB VAL A 73 -8.761 0.881 -4.511 1.00 0.78 H new ATOM 0 HG11 VAL A 73 -7.393 0.947 -2.465 1.00 1.01 H new ATOM 0 HG12 VAL A 73 -6.473 0.324 -3.855 1.00 1.01 H new ATOM 0 HG13 VAL A 73 -6.213 1.992 -3.292 1.00 1.01 H new ATOM 0 HG21 VAL A 73 -9.196 2.599 -2.801 1.00 1.16 H new ATOM 0 HG22 VAL A 73 -8.090 3.711 -3.643 1.00 1.16 H new ATOM 0 HG23 VAL A 73 -9.592 3.179 -4.436 1.00 1.16 H new ATOM 1087 N ALA A 74 -9.367 1.397 -7.070 1.00 0.99 N ATOM 1088 CA ALA A 74 -10.491 1.590 -7.978 1.00 1.25 C ATOM 1089 C ALA A 74 -11.775 1.020 -7.386 1.00 1.66 C ATOM 1090 O ALA A 74 -11.786 -0.093 -6.858 1.00 2.28 O ATOM 1091 CB ALA A 74 -10.198 0.949 -9.324 1.00 1.57 C ATOM 0 H ALA A 74 -9.238 0.434 -6.759 1.00 0.99 H new ATOM 0 HA ALA A 74 -10.631 2.661 -8.123 1.00 1.25 H new ATOM 0 HB1 ALA A 74 -11.046 1.101 -9.992 1.00 1.57 H new ATOM 0 HB2 ALA A 74 -9.308 1.405 -9.758 1.00 1.57 H new ATOM 0 HB3 ALA A 74 -10.029 -0.119 -9.189 1.00 1.57 H new ATOM 1097 N GLN A 75 -12.854 1.788 -7.475 1.00 1.95 N ATOM 1098 CA GLN A 75 -14.143 1.356 -6.945 1.00 2.53 C ATOM 1099 C GLN A 75 -14.832 0.399 -7.910 1.00 2.88 C ATOM 1100 O GLN A 75 -15.347 0.813 -8.950 1.00 3.14 O ATOM 1101 CB GLN A 75 -15.040 2.566 -6.676 1.00 3.27 C ATOM 1102 CG GLN A 75 -16.404 2.199 -6.116 1.00 3.83 C ATOM 1103 CD GLN A 75 -16.312 1.418 -4.819 1.00 4.50 C ATOM 1104 OE1 GLN A 75 -15.380 1.600 -4.036 1.00 4.86 O ATOM 1105 NE2 GLN A 75 -17.282 0.541 -4.586 1.00 5.13 N ATOM 0 H GLN A 75 -12.863 2.711 -7.908 1.00 1.95 H new ATOM 0 HA GLN A 75 -13.966 0.831 -6.006 1.00 2.53 H new ATOM 0 HB2 GLN A 75 -14.536 3.233 -5.976 1.00 3.27 H new ATOM 0 HB3 GLN A 75 -15.175 3.121 -7.604 1.00 3.27 H new ATOM 0 HG2 GLN A 75 -16.980 3.109 -5.948 1.00 3.83 H new ATOM 0 HG3 GLN A 75 -16.948 1.609 -6.853 1.00 3.83 H new ATOM 0 HE21 GLN A 75 -18.036 0.422 -5.263 1.00 5.13 H new ATOM 0 HE22 GLN A 75 -17.273 -0.014 -3.730 1.00 5.13 H new TER 1112 GLN A 75