USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=13 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 180:sc= -0.0746 (180deg=0) USER MOD Set 1.2: A 53 THR OG1 : rot -75:sc= -2.65! USER MOD Single : A 1 MET CE :methyl -161:sc= -0.144 (180deg=-0.826) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= -0.22 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -49:sc= 0.757 USER MOD Single : A 19 SER OG : rot 100:sc= -1.22 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.197 K(o=-0.2,f=-2.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.215 USER MOD Single : A 36 SER OG : rot 180:sc= -0.345 USER MOD Single : A 38 HIS : no HD1:sc= -0.367 X(o=-0.37,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -2.44 X(o=-2.4,f=-2) USER MOD Single : A 57 SER OG : rot 28:sc= 0.744 USER MOD Single : A 62 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0335) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.207 13.377 -3.297 1.00 3.33 N ATOM 2 CA MET A 1 -2.097 12.939 -4.181 1.00 2.78 C ATOM 3 C MET A 1 -1.109 12.064 -3.418 1.00 2.08 C ATOM 4 O MET A 1 -0.770 10.965 -3.855 1.00 2.36 O ATOM 5 CB MET A 1 -1.373 14.157 -4.758 1.00 2.93 C ATOM 6 CG MET A 1 -0.305 13.804 -5.781 1.00 3.53 C ATOM 7 SD MET A 1 0.589 15.251 -6.375 1.00 4.37 S ATOM 8 CE MET A 1 -0.761 16.256 -6.988 1.00 5.17 C ATOM 0 H1 MET A 1 -3.867 13.971 -3.838 1.00 3.33 H new ATOM 0 H2 MET A 1 -3.710 12.543 -2.933 1.00 3.33 H new ATOM 0 H3 MET A 1 -2.822 13.924 -2.501 1.00 3.33 H new ATOM 0 HA MET A 1 -2.521 12.353 -4.996 1.00 2.78 H new ATOM 0 HB2 MET A 1 -2.105 14.817 -5.223 1.00 2.93 H new ATOM 0 HB3 MET A 1 -0.913 14.715 -3.943 1.00 2.93 H new ATOM 0 HG2 MET A 1 0.401 13.102 -5.337 1.00 3.53 H new ATOM 0 HG3 MET A 1 -0.770 13.296 -6.626 1.00 3.53 H new ATOM 0 HE1 MET A 1 -0.372 17.007 -7.676 1.00 5.17 H new ATOM 0 HE2 MET A 1 -1.478 15.623 -7.510 1.00 5.17 H new ATOM 0 HE3 MET A 1 -1.255 16.751 -6.152 1.00 5.17 H new ATOM 18 N GLN A 2 -0.651 12.562 -2.273 1.00 1.56 N ATOM 19 CA GLN A 2 0.295 11.826 -1.442 1.00 0.99 C ATOM 20 C GLN A 2 -0.429 10.795 -0.584 1.00 0.83 C ATOM 21 O GLN A 2 -1.658 10.778 -0.522 1.00 1.25 O ATOM 22 CB GLN A 2 1.083 12.790 -0.552 1.00 1.05 C ATOM 23 CG GLN A 2 1.901 13.805 -1.327 1.00 1.64 C ATOM 24 CD GLN A 2 2.444 14.915 -0.446 1.00 2.33 C ATOM 25 OE1 GLN A 2 3.543 14.810 0.098 1.00 2.91 O ATOM 26 NE2 GLN A 2 1.673 15.986 -0.303 1.00 2.94 N ATOM 0 H GLN A 2 -0.920 13.472 -1.900 1.00 1.56 H new ATOM 0 HA GLN A 2 0.990 11.303 -2.098 1.00 0.99 H new ATOM 0 HB2 GLN A 2 0.388 13.319 0.100 1.00 1.05 H new ATOM 0 HB3 GLN A 2 1.749 12.215 0.091 1.00 1.05 H new ATOM 0 HG2 GLN A 2 2.731 13.298 -1.818 1.00 1.64 H new ATOM 0 HG3 GLN A 2 1.283 14.240 -2.113 1.00 1.64 H new ATOM 0 HE21 GLN A 2 0.769 16.030 -0.773 1.00 2.94 H new ATOM 0 HE22 GLN A 2 1.985 16.765 0.277 1.00 2.94 H new ATOM 33 N PHE A 3 0.338 9.937 0.079 1.00 0.64 N ATOM 34 CA PHE A 3 -0.234 8.904 0.934 1.00 0.59 C ATOM 35 C PHE A 3 -0.703 9.495 2.259 1.00 0.50 C ATOM 36 O PHE A 3 0.108 9.844 3.118 1.00 0.55 O ATOM 37 CB PHE A 3 0.794 7.801 1.192 1.00 0.80 C ATOM 38 CG PHE A 3 1.384 7.220 -0.061 1.00 0.75 C ATOM 39 CD1 PHE A 3 0.750 6.179 -0.720 1.00 1.47 C ATOM 40 CD2 PHE A 3 2.569 7.717 -0.582 1.00 0.80 C ATOM 41 CE1 PHE A 3 1.288 5.643 -1.876 1.00 2.25 C ATOM 42 CE2 PHE A 3 3.112 7.182 -1.736 1.00 1.39 C ATOM 43 CZ PHE A 3 2.482 6.144 -2.377 1.00 2.18 C ATOM 0 H PHE A 3 1.357 9.936 0.041 1.00 0.64 H new ATOM 0 HA PHE A 3 -1.095 8.477 0.420 1.00 0.59 H new ATOM 0 HB2 PHE A 3 1.598 8.203 1.809 1.00 0.80 H new ATOM 0 HB3 PHE A 3 0.321 7.003 1.764 1.00 0.80 H new ATOM 0 HD1 PHE A 3 -0.174 5.782 -0.327 1.00 1.47 H new ATOM 0 HD2 PHE A 3 3.073 8.530 -0.081 1.00 0.80 H new ATOM 0 HE1 PHE A 3 0.781 4.838 -2.387 1.00 2.25 H new ATOM 0 HE2 PHE A 3 4.033 7.581 -2.134 1.00 1.39 H new ATOM 0 HZ PHE A 3 2.915 5.718 -3.270 1.00 2.18 H new ATOM 52 N THR A 4 -2.018 9.608 2.419 1.00 0.53 N ATOM 53 CA THR A 4 -2.595 10.155 3.640 1.00 0.49 C ATOM 54 C THR A 4 -3.475 9.127 4.343 1.00 0.45 C ATOM 55 O THR A 4 -4.040 8.241 3.703 1.00 0.45 O ATOM 56 CB THR A 4 -3.431 11.416 3.353 1.00 0.57 C ATOM 57 OG1 THR A 4 -4.404 11.142 2.338 1.00 0.61 O ATOM 58 CG2 THR A 4 -2.540 12.568 2.913 1.00 0.66 C ATOM 0 H THR A 4 -2.703 9.328 1.718 1.00 0.53 H new ATOM 0 HA THR A 4 -1.761 10.421 4.289 1.00 0.49 H new ATOM 0 HB THR A 4 -3.940 11.703 4.273 1.00 0.57 H new ATOM 0 HG1 THR A 4 -4.931 11.949 2.164 1.00 0.61 H new ATOM 0 HG21 THR A 4 -3.153 13.447 2.716 1.00 0.66 H new ATOM 0 HG22 THR A 4 -1.823 12.795 3.702 1.00 0.66 H new ATOM 0 HG23 THR A 4 -2.005 12.288 2.006 1.00 0.66 H new ATOM 66 N PRO A 5 -3.605 9.236 5.677 1.00 0.47 N ATOM 67 CA PRO A 5 -4.421 8.313 6.470 1.00 0.51 C ATOM 68 C PRO A 5 -5.915 8.560 6.291 1.00 0.51 C ATOM 69 O PRO A 5 -6.536 9.270 7.083 1.00 0.65 O ATOM 70 CB PRO A 5 -3.997 8.620 7.904 1.00 0.62 C ATOM 71 CG PRO A 5 -3.593 10.052 7.869 1.00 0.58 C ATOM 72 CD PRO A 5 -2.966 10.267 6.519 1.00 0.53 C ATOM 0 HA PRO A 5 -4.269 7.274 6.176 1.00 0.51 H new ATOM 0 HB2 PRO A 5 -4.815 8.454 8.605 1.00 0.62 H new ATOM 0 HB3 PRO A 5 -3.172 7.982 8.220 1.00 0.62 H new ATOM 0 HG2 PRO A 5 -4.454 10.705 8.009 1.00 0.58 H new ATOM 0 HG3 PRO A 5 -2.888 10.279 8.669 1.00 0.58 H new ATOM 0 HD2 PRO A 5 -3.160 11.271 6.141 1.00 0.53 H new ATOM 0 HD3 PRO A 5 -1.884 10.143 6.554 1.00 0.53 H new ATOM 77 N ASP A 6 -6.487 7.977 5.241 1.00 0.74 N ATOM 78 CA ASP A 6 -7.910 8.136 4.963 1.00 0.84 C ATOM 79 C ASP A 6 -8.308 7.368 3.708 1.00 0.71 C ATOM 80 O ASP A 6 -9.397 6.800 3.636 1.00 0.67 O ATOM 81 CB ASP A 6 -8.259 9.616 4.798 1.00 1.07 C ATOM 82 CG ASP A 6 -9.739 9.837 4.556 1.00 2.06 C ATOM 83 OD1 ASP A 6 -10.198 9.597 3.419 1.00 2.51 O ATOM 84 OD2 ASP A 6 -10.441 10.248 5.504 1.00 2.69 O ATOM 0 H ASP A 6 -5.988 7.392 4.571 1.00 0.74 H new ATOM 0 HA ASP A 6 -8.465 7.731 5.809 1.00 0.84 H new ATOM 0 HB2 ASP A 6 -7.955 10.160 5.692 1.00 1.07 H new ATOM 0 HB3 ASP A 6 -7.692 10.030 3.964 1.00 1.07 H new ATOM 88 N SER A 7 -7.420 7.353 2.719 1.00 0.77 N ATOM 89 CA SER A 7 -7.687 6.653 1.469 1.00 0.72 C ATOM 90 C SER A 7 -6.931 5.331 1.422 1.00 0.54 C ATOM 91 O SER A 7 -6.122 5.035 2.302 1.00 0.67 O ATOM 92 CB SER A 7 -7.295 7.525 0.276 1.00 0.96 C ATOM 93 OG SER A 7 -7.573 6.869 -0.950 1.00 1.89 O ATOM 0 H SER A 7 -6.512 7.816 2.759 1.00 0.77 H new ATOM 0 HA SER A 7 -8.755 6.444 1.416 1.00 0.72 H new ATOM 0 HB2 SER A 7 -7.838 8.469 0.318 1.00 0.96 H new ATOM 0 HB3 SER A 7 -6.233 7.765 0.331 1.00 0.96 H new ATOM 0 HG SER A 7 -7.315 7.448 -1.697 1.00 1.89 H new ATOM 98 N ALA A 8 -7.198 4.538 0.392 1.00 0.47 N ATOM 99 CA ALA A 8 -6.543 3.246 0.235 1.00 0.35 C ATOM 100 C ALA A 8 -5.512 3.286 -0.888 1.00 0.31 C ATOM 101 O ALA A 8 -5.454 4.245 -1.658 1.00 0.38 O ATOM 102 CB ALA A 8 -7.572 2.158 -0.028 1.00 0.44 C ATOM 0 H ALA A 8 -7.863 4.767 -0.347 1.00 0.47 H new ATOM 0 HA ALA A 8 -6.021 3.017 1.164 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -7.066 1.199 -0.143 1.00 0.44 H new ATOM 0 HB2 ALA A 8 -8.267 2.104 0.810 1.00 0.44 H new ATOM 0 HB3 ALA A 8 -8.122 2.390 -0.940 1.00 0.44 H new ATOM 108 N TRP A 9 -4.701 2.238 -0.975 1.00 0.30 N ATOM 109 CA TRP A 9 -3.670 2.152 -2.003 1.00 0.30 C ATOM 110 C TRP A 9 -3.463 0.708 -2.445 1.00 0.32 C ATOM 111 O TRP A 9 -3.959 -0.223 -1.808 1.00 0.39 O ATOM 112 CB TRP A 9 -2.357 2.738 -1.484 1.00 0.34 C ATOM 113 CG TRP A 9 -2.468 4.179 -1.093 1.00 0.35 C ATOM 114 CD1 TRP A 9 -2.890 4.671 0.108 1.00 0.40 C ATOM 115 CD2 TRP A 9 -2.154 5.315 -1.907 1.00 0.42 C ATOM 116 NE1 TRP A 9 -2.852 6.044 0.094 1.00 0.41 N ATOM 117 CE2 TRP A 9 -2.405 6.464 -1.131 1.00 0.42 C ATOM 118 CE3 TRP A 9 -1.684 5.474 -3.213 1.00 0.56 C ATOM 119 CZ2 TRP A 9 -2.199 7.751 -1.620 1.00 0.52 C ATOM 120 CZ3 TRP A 9 -1.482 6.754 -3.697 1.00 0.69 C ATOM 121 CH2 TRP A 9 -1.737 7.878 -2.901 1.00 0.66 C ATOM 0 H TRP A 9 -4.737 1.436 -0.346 1.00 0.30 H new ATOM 0 HA TRP A 9 -3.999 2.730 -2.866 1.00 0.30 H new ATOM 0 HB2 TRP A 9 -2.024 2.159 -0.623 1.00 0.34 H new ATOM 0 HB3 TRP A 9 -1.591 2.635 -2.253 1.00 0.34 H new ATOM 0 HD1 TRP A 9 -3.207 4.069 0.947 1.00 0.40 H new ATOM 0 HE1 TRP A 9 -3.114 6.652 0.870 1.00 0.41 H new ATOM 0 HE3 TRP A 9 -1.482 4.613 -3.833 1.00 0.56 H new ATOM 0 HZ2 TRP A 9 -2.397 8.619 -1.009 1.00 0.52 H new ATOM 0 HZ3 TRP A 9 -1.121 6.889 -4.706 1.00 0.69 H new ATOM 0 HH2 TRP A 9 -1.565 8.864 -3.307 1.00 0.66 H new ATOM 131 N LYS A 10 -2.728 0.526 -3.538 1.00 0.34 N ATOM 132 CA LYS A 10 -2.462 -0.809 -4.064 1.00 0.37 C ATOM 133 C LYS A 10 -0.964 -1.060 -4.194 1.00 0.34 C ATOM 134 O LYS A 10 -0.212 -0.188 -4.632 1.00 0.34 O ATOM 135 CB LYS A 10 -3.142 -0.992 -5.422 1.00 0.43 C ATOM 136 CG LYS A 10 -4.658 -0.909 -5.364 1.00 1.01 C ATOM 137 CD LYS A 10 -5.282 -1.129 -6.734 1.00 1.03 C ATOM 138 CE LYS A 10 -4.903 -2.484 -7.308 1.00 1.28 C ATOM 139 NZ LYS A 10 -5.524 -2.715 -8.642 1.00 2.04 N ATOM 0 H LYS A 10 -2.307 1.284 -4.075 1.00 0.34 H new ATOM 0 HA LYS A 10 -2.871 -1.534 -3.360 1.00 0.37 H new ATOM 0 HB2 LYS A 10 -2.772 -0.231 -6.109 1.00 0.43 H new ATOM 0 HB3 LYS A 10 -2.856 -1.960 -5.834 1.00 0.43 H new ATOM 0 HG2 LYS A 10 -5.038 -1.655 -4.666 1.00 1.01 H new ATOM 0 HG3 LYS A 10 -4.955 0.067 -4.980 1.00 1.01 H new ATOM 0 HD2 LYS A 10 -6.367 -1.056 -6.657 1.00 1.03 H new ATOM 0 HD3 LYS A 10 -4.957 -0.341 -7.414 1.00 1.03 H new ATOM 0 HE2 LYS A 10 -3.819 -2.551 -7.396 1.00 1.28 H new ATOM 0 HE3 LYS A 10 -5.216 -3.270 -6.621 1.00 1.28 H new ATOM 0 HZ1 LYS A 10 -5.241 -3.650 -8.999 1.00 2.04 H new ATOM 0 HZ2 LYS A 10 -6.560 -2.677 -8.554 1.00 2.04 H new ATOM 0 HZ3 LYS A 10 -5.205 -1.980 -9.305 1.00 2.04 H new ATOM 149 N ILE A 11 -0.535 -2.262 -3.814 1.00 0.36 N ATOM 150 CA ILE A 11 0.873 -2.631 -3.887 1.00 0.36 C ATOM 151 C ILE A 11 1.264 -3.032 -5.305 1.00 0.32 C ATOM 152 O ILE A 11 0.738 -3.998 -5.856 1.00 0.38 O ATOM 153 CB ILE A 11 1.199 -3.793 -2.923 1.00 0.41 C ATOM 154 CG1 ILE A 11 0.891 -3.387 -1.480 1.00 0.48 C ATOM 155 CG2 ILE A 11 2.658 -4.214 -3.060 1.00 0.43 C ATOM 156 CD1 ILE A 11 1.243 -4.450 -0.463 1.00 0.56 C ATOM 0 H ILE A 11 -1.144 -2.996 -3.453 1.00 0.36 H new ATOM 0 HA ILE A 11 1.448 -1.753 -3.592 1.00 0.36 H new ATOM 0 HB ILE A 11 0.573 -4.645 -3.186 1.00 0.41 H new ATOM 0 HG12 ILE A 11 1.438 -2.475 -1.244 1.00 0.48 H new ATOM 0 HG13 ILE A 11 -0.170 -3.153 -1.396 1.00 0.48 H new ATOM 0 HG21 ILE A 11 2.866 -5.034 -2.372 1.00 0.43 H new ATOM 0 HG22 ILE A 11 2.848 -4.541 -4.082 1.00 0.43 H new ATOM 0 HG23 ILE A 11 3.304 -3.369 -2.824 1.00 0.43 H new ATOM 0 HD11 ILE A 11 0.997 -4.092 0.537 1.00 0.56 H new ATOM 0 HD12 ILE A 11 0.676 -5.357 -0.673 1.00 0.56 H new ATOM 0 HD13 ILE A 11 2.310 -4.668 -0.519 1.00 0.56 H new ATOM 167 N THR A 12 2.191 -2.282 -5.888 1.00 0.28 N ATOM 168 CA THR A 12 2.667 -2.560 -7.238 1.00 0.27 C ATOM 169 C THR A 12 4.192 -2.581 -7.270 1.00 0.27 C ATOM 170 O THR A 12 4.819 -1.884 -8.066 1.00 0.30 O ATOM 171 CB THR A 12 2.150 -1.515 -8.248 1.00 0.30 C ATOM 172 OG1 THR A 12 0.737 -1.343 -8.093 1.00 0.91 O ATOM 173 CG2 THR A 12 2.455 -1.945 -9.677 1.00 0.97 C ATOM 0 H THR A 12 2.629 -1.474 -5.446 1.00 0.28 H new ATOM 0 HA THR A 12 2.280 -3.538 -7.524 1.00 0.27 H new ATOM 0 HB THR A 12 2.658 -0.571 -8.051 1.00 0.30 H new ATOM 0 HG1 THR A 12 0.416 -0.677 -8.736 1.00 0.91 H new ATOM 0 HG21 THR A 12 2.081 -1.192 -10.371 1.00 0.97 H new ATOM 0 HG22 THR A 12 3.532 -2.051 -9.803 1.00 0.97 H new ATOM 0 HG23 THR A 12 1.970 -2.900 -9.881 1.00 0.97 H new ATOM 181 N GLY A 13 4.784 -3.383 -6.392 1.00 0.29 N ATOM 182 CA GLY A 13 6.230 -3.482 -6.333 1.00 0.33 C ATOM 183 C GLY A 13 6.857 -3.698 -7.699 1.00 0.37 C ATOM 184 O GLY A 13 6.929 -4.827 -8.184 1.00 0.45 O ATOM 0 H GLY A 13 4.287 -3.967 -5.719 1.00 0.29 H new ATOM 0 HA2 GLY A 13 6.635 -2.572 -5.891 1.00 0.33 H new ATOM 0 HA3 GLY A 13 6.508 -4.306 -5.676 1.00 0.33 H new ATOM 188 N PHE A 14 7.309 -2.612 -8.319 1.00 0.34 N ATOM 189 CA PHE A 14 7.937 -2.686 -9.633 1.00 0.41 C ATOM 190 C PHE A 14 9.048 -1.650 -9.765 1.00 0.39 C ATOM 191 O PHE A 14 8.794 -0.489 -10.083 1.00 0.43 O ATOM 192 CB PHE A 14 6.900 -2.480 -10.740 1.00 0.50 C ATOM 193 CG PHE A 14 7.489 -2.519 -12.122 1.00 0.60 C ATOM 194 CD1 PHE A 14 7.597 -3.717 -12.811 1.00 0.70 C ATOM 195 CD2 PHE A 14 7.930 -1.356 -12.734 1.00 0.69 C ATOM 196 CE1 PHE A 14 8.135 -3.756 -14.082 1.00 0.81 C ATOM 197 CE2 PHE A 14 8.468 -1.388 -14.005 1.00 0.79 C ATOM 198 CZ PHE A 14 8.585 -2.593 -14.676 1.00 0.81 C ATOM 0 H PHE A 14 7.252 -1.670 -7.932 1.00 0.34 H new ATOM 0 HA PHE A 14 8.373 -3.679 -9.738 1.00 0.41 H new ATOM 0 HB2 PHE A 14 6.133 -3.250 -10.658 1.00 0.50 H new ATOM 0 HB3 PHE A 14 6.405 -1.520 -10.591 1.00 0.50 H new ATOM 0 HD1 PHE A 14 7.256 -4.631 -12.348 1.00 0.70 H new ATOM 0 HD2 PHE A 14 7.852 -0.414 -12.211 1.00 0.69 H new ATOM 0 HE1 PHE A 14 8.204 -4.695 -14.611 1.00 0.81 H new ATOM 0 HE2 PHE A 14 8.797 -0.473 -14.475 1.00 0.79 H new ATOM 0 HZ PHE A 14 9.027 -2.624 -15.661 1.00 0.81 H new ATOM 207 N SER A 15 10.278 -2.080 -9.512 1.00 0.40 N ATOM 208 CA SER A 15 11.434 -1.195 -9.601 1.00 0.41 C ATOM 209 C SER A 15 12.331 -1.592 -10.770 1.00 0.43 C ATOM 210 O SER A 15 12.294 -2.731 -11.235 1.00 0.48 O ATOM 211 CB SER A 15 12.233 -1.236 -8.297 1.00 0.39 C ATOM 212 OG SER A 15 11.414 -0.913 -7.186 1.00 0.76 O ATOM 0 H SER A 15 10.501 -3.038 -9.243 1.00 0.40 H new ATOM 0 HA SER A 15 11.073 -0.180 -9.768 1.00 0.41 H new ATOM 0 HB2 SER A 15 12.661 -2.229 -8.160 1.00 0.39 H new ATOM 0 HB3 SER A 15 13.066 -0.535 -8.355 1.00 0.39 H new ATOM 0 HG SER A 15 10.914 -0.092 -7.376 1.00 0.76 H new ATOM 217 N ARG A 16 13.138 -0.646 -11.240 1.00 0.57 N ATOM 218 CA ARG A 16 14.047 -0.904 -12.350 1.00 0.61 C ATOM 219 C ARG A 16 14.887 -2.150 -12.082 1.00 0.59 C ATOM 220 O ARG A 16 15.372 -2.796 -13.012 1.00 0.63 O ATOM 221 CB ARG A 16 14.958 0.305 -12.587 1.00 0.69 C ATOM 222 CG ARG A 16 16.024 0.492 -11.516 1.00 1.14 C ATOM 223 CD ARG A 16 15.411 0.833 -10.165 1.00 1.37 C ATOM 224 NE ARG A 16 14.572 2.027 -10.229 1.00 2.19 N ATOM 225 CZ ARG A 16 13.833 2.462 -9.213 1.00 2.67 C ATOM 226 NH1 ARG A 16 13.825 1.800 -8.064 1.00 2.41 N ATOM 227 NH2 ARG A 16 13.099 3.558 -9.347 1.00 3.58 N ATOM 0 H ARG A 16 13.181 0.304 -10.870 1.00 0.57 H new ATOM 0 HA ARG A 16 13.450 -1.075 -13.246 1.00 0.61 H new ATOM 0 HB2 ARG A 16 15.445 0.196 -13.556 1.00 0.69 H new ATOM 0 HB3 ARG A 16 14.345 1.205 -12.637 1.00 0.69 H new ATOM 0 HG2 ARG A 16 16.615 -0.420 -11.428 1.00 1.14 H new ATOM 0 HG3 ARG A 16 16.707 1.287 -11.817 1.00 1.14 H new ATOM 0 HD2 ARG A 16 14.815 -0.010 -9.814 1.00 1.37 H new ATOM 0 HD3 ARG A 16 16.206 0.987 -9.435 1.00 1.37 H new ATOM 0 HE ARG A 16 14.552 2.556 -11.101 1.00 2.19 H new ATOM 0 HH11 ARG A 16 14.387 0.955 -7.958 1.00 2.41 H new ATOM 0 HH12 ARG A 16 13.257 2.136 -7.286 1.00 2.41 H new ATOM 0 HH21 ARG A 16 13.101 4.068 -10.230 1.00 3.58 H new ATOM 0 HH22 ARG A 16 12.532 3.891 -8.567 1.00 3.58 H new ATOM 238 N ASP A 17 15.055 -2.481 -10.805 1.00 0.58 N ATOM 239 CA ASP A 17 15.832 -3.652 -10.415 1.00 0.63 C ATOM 240 C ASP A 17 15.446 -4.116 -9.012 1.00 0.57 C ATOM 241 O ASP A 17 16.307 -4.468 -8.205 1.00 0.62 O ATOM 242 CB ASP A 17 17.327 -3.338 -10.471 1.00 0.77 C ATOM 243 CG ASP A 17 18.183 -4.542 -10.127 1.00 1.61 C ATOM 244 OD1 ASP A 17 18.437 -5.366 -11.030 1.00 2.48 O ATOM 245 OD2 ASP A 17 18.600 -4.661 -8.956 1.00 1.86 O ATOM 0 H ASP A 17 14.664 -1.955 -10.024 1.00 0.58 H new ATOM 0 HA ASP A 17 15.612 -4.457 -11.117 1.00 0.63 H new ATOM 0 HB2 ASP A 17 17.585 -2.986 -11.470 1.00 0.77 H new ATOM 0 HB3 ASP A 17 17.551 -2.526 -9.779 1.00 0.77 H new ATOM 249 N ILE A 18 14.144 -4.123 -8.732 1.00 0.51 N ATOM 250 CA ILE A 18 13.632 -4.543 -7.427 1.00 0.50 C ATOM 251 C ILE A 18 14.372 -5.770 -6.895 1.00 0.50 C ATOM 252 O ILE A 18 14.511 -6.776 -7.589 1.00 0.57 O ATOM 253 CB ILE A 18 12.123 -4.858 -7.500 1.00 0.48 C ATOM 254 CG1 ILE A 18 11.599 -5.302 -6.133 1.00 0.52 C ATOM 255 CG2 ILE A 18 11.857 -5.929 -8.547 1.00 0.47 C ATOM 256 CD1 ILE A 18 10.113 -5.588 -6.122 1.00 0.56 C ATOM 0 H ILE A 18 13.421 -3.841 -9.394 1.00 0.51 H new ATOM 0 HA ILE A 18 13.798 -3.710 -6.743 1.00 0.50 H new ATOM 0 HB ILE A 18 11.594 -3.950 -7.790 1.00 0.48 H new ATOM 0 HG12 ILE A 18 12.136 -6.197 -5.820 1.00 0.52 H new ATOM 0 HG13 ILE A 18 11.817 -4.526 -5.399 1.00 0.52 H new ATOM 0 HG21 ILE A 18 10.789 -6.141 -8.587 1.00 0.47 H new ATOM 0 HG22 ILE A 18 12.194 -5.577 -9.522 1.00 0.47 H new ATOM 0 HG23 ILE A 18 12.397 -6.838 -8.283 1.00 0.47 H new ATOM 0 HD11 ILE A 18 9.809 -5.898 -5.122 1.00 0.56 H new ATOM 0 HD12 ILE A 18 9.567 -4.688 -6.404 1.00 0.56 H new ATOM 0 HD13 ILE A 18 9.891 -6.385 -6.832 1.00 0.56 H new ATOM 267 N SER A 19 14.842 -5.674 -5.654 1.00 0.57 N ATOM 268 CA SER A 19 15.565 -6.771 -5.021 1.00 0.59 C ATOM 269 C SER A 19 14.595 -7.823 -4.488 1.00 0.52 C ATOM 270 O SER A 19 13.488 -7.497 -4.063 1.00 0.50 O ATOM 271 CB SER A 19 16.439 -6.244 -3.883 1.00 0.70 C ATOM 272 OG SER A 19 17.079 -7.305 -3.196 1.00 1.50 O ATOM 0 H SER A 19 14.734 -4.847 -5.067 1.00 0.57 H new ATOM 0 HA SER A 19 16.203 -7.236 -5.773 1.00 0.59 H new ATOM 0 HB2 SER A 19 17.189 -5.561 -4.283 1.00 0.70 H new ATOM 0 HB3 SER A 19 15.827 -5.672 -3.185 1.00 0.70 H new ATOM 0 HG SER A 19 18.004 -7.388 -3.510 1.00 1.50 H new ATOM 277 N PRO A 20 15.004 -9.105 -4.503 1.00 0.54 N ATOM 278 CA PRO A 20 14.167 -10.208 -4.018 1.00 0.51 C ATOM 279 C PRO A 20 13.844 -10.086 -2.533 1.00 0.53 C ATOM 280 O PRO A 20 12.805 -10.558 -2.073 1.00 0.51 O ATOM 281 CB PRO A 20 15.022 -11.453 -4.279 1.00 0.55 C ATOM 282 CG PRO A 20 16.418 -10.944 -4.374 1.00 0.61 C ATOM 283 CD PRO A 20 16.309 -9.580 -4.990 1.00 0.61 C ATOM 0 HA PRO A 20 13.199 -10.229 -4.518 1.00 0.51 H new ATOM 0 HB2 PRO A 20 14.920 -12.179 -3.472 1.00 0.55 H new ATOM 0 HB3 PRO A 20 14.720 -11.954 -5.199 1.00 0.55 H new ATOM 0 HG2 PRO A 20 16.885 -10.894 -3.390 1.00 0.61 H new ATOM 0 HG3 PRO A 20 17.035 -11.602 -4.986 1.00 0.61 H new ATOM 0 HD2 PRO A 20 17.121 -8.927 -4.672 1.00 0.61 H new ATOM 0 HD3 PRO A 20 16.343 -9.624 -6.079 1.00 0.61 H new ATOM 288 N ALA A 21 14.739 -9.450 -1.784 1.00 0.58 N ATOM 289 CA ALA A 21 14.543 -9.269 -0.351 1.00 0.64 C ATOM 290 C ALA A 21 13.160 -8.701 -0.055 1.00 0.62 C ATOM 291 O ALA A 21 12.476 -9.152 0.865 1.00 0.65 O ATOM 292 CB ALA A 21 15.623 -8.361 0.220 1.00 0.71 C ATOM 0 H ALA A 21 15.606 -9.052 -2.145 1.00 0.58 H new ATOM 0 HA ALA A 21 14.616 -10.246 0.127 1.00 0.64 H new ATOM 0 HB1 ALA A 21 15.464 -8.235 1.291 1.00 0.71 H new ATOM 0 HB2 ALA A 21 16.602 -8.808 0.049 1.00 0.71 H new ATOM 0 HB3 ALA A 21 15.578 -7.389 -0.270 1.00 0.71 H new ATOM 298 N TYR A 22 12.753 -7.708 -0.838 1.00 0.60 N ATOM 299 CA TYR A 22 11.451 -7.075 -0.661 1.00 0.61 C ATOM 300 C TYR A 22 10.357 -7.847 -1.396 1.00 0.54 C ATOM 301 O TYR A 22 9.282 -8.090 -0.851 1.00 0.57 O ATOM 302 CB TYR A 22 11.492 -5.630 -1.161 1.00 0.66 C ATOM 303 CG TYR A 22 12.455 -4.749 -0.399 1.00 0.90 C ATOM 304 CD1 TYR A 22 12.051 -4.075 0.747 1.00 0.99 C ATOM 305 CD2 TYR A 22 13.767 -4.590 -0.825 1.00 1.28 C ATOM 306 CE1 TYR A 22 12.928 -3.266 1.446 1.00 1.34 C ATOM 307 CE2 TYR A 22 14.650 -3.783 -0.132 1.00 1.72 C ATOM 308 CZ TYR A 22 14.225 -3.124 1.002 1.00 1.72 C ATOM 309 OH TYR A 22 15.102 -2.321 1.693 1.00 2.17 O ATOM 0 H TYR A 22 13.307 -7.323 -1.603 1.00 0.60 H new ATOM 0 HA TYR A 22 11.218 -7.081 0.404 1.00 0.61 H new ATOM 0 HB2 TYR A 22 11.768 -5.628 -2.215 1.00 0.66 H new ATOM 0 HB3 TYR A 22 10.491 -5.203 -1.093 1.00 0.66 H new ATOM 0 HD1 TYR A 22 11.035 -4.185 1.098 1.00 0.99 H new ATOM 0 HD2 TYR A 22 14.103 -5.105 -1.713 1.00 1.28 H new ATOM 0 HE1 TYR A 22 12.598 -2.748 2.335 1.00 1.34 H new ATOM 0 HE2 TYR A 22 15.667 -3.669 -0.477 1.00 1.72 H new ATOM 0 HH TYR A 22 15.975 -2.331 1.248 1.00 2.17 H new ATOM 318 N ARG A 23 10.639 -8.226 -2.639 1.00 0.48 N ATOM 319 CA ARG A 23 9.675 -8.961 -3.451 1.00 0.44 C ATOM 320 C ARG A 23 9.433 -10.363 -2.897 1.00 0.45 C ATOM 321 O ARG A 23 8.316 -10.704 -2.514 1.00 0.45 O ATOM 322 CB ARG A 23 10.164 -9.049 -4.901 1.00 0.45 C ATOM 323 CG ARG A 23 9.328 -9.968 -5.777 1.00 0.54 C ATOM 324 CD ARG A 23 7.845 -9.653 -5.658 1.00 0.53 C ATOM 325 NE ARG A 23 7.532 -8.304 -6.114 1.00 0.70 N ATOM 326 CZ ARG A 23 6.369 -7.702 -5.887 1.00 1.08 C ATOM 327 NH1 ARG A 23 5.419 -8.330 -5.207 1.00 1.57 N ATOM 328 NH2 ARG A 23 6.158 -6.473 -6.337 1.00 1.47 N ATOM 0 H ARG A 23 11.526 -8.037 -3.105 1.00 0.48 H new ATOM 0 HA ARG A 23 8.730 -8.418 -3.420 1.00 0.44 H new ATOM 0 HB2 ARG A 23 10.164 -8.049 -5.336 1.00 0.45 H new ATOM 0 HB3 ARG A 23 11.196 -9.399 -4.906 1.00 0.45 H new ATOM 0 HG2 ARG A 23 9.641 -9.866 -6.816 1.00 0.54 H new ATOM 0 HG3 ARG A 23 9.505 -11.005 -5.492 1.00 0.54 H new ATOM 0 HD2 ARG A 23 7.274 -10.374 -6.242 1.00 0.53 H new ATOM 0 HD3 ARG A 23 7.533 -9.766 -4.620 1.00 0.53 H new ATOM 0 HE ARG A 23 8.245 -7.794 -6.636 1.00 0.70 H new ATOM 0 HH11 ARG A 23 5.581 -9.275 -4.858 1.00 1.57 H new ATOM 0 HH12 ARG A 23 4.526 -7.868 -5.033 1.00 1.57 H new ATOM 0 HH21 ARG A 23 6.889 -5.988 -6.858 1.00 1.47 H new ATOM 0 HH22 ARG A 23 5.265 -6.012 -6.162 1.00 1.47 H new ATOM 339 N GLN A 24 10.489 -11.168 -2.855 1.00 0.49 N ATOM 340 CA GLN A 24 10.391 -12.536 -2.356 1.00 0.55 C ATOM 341 C GLN A 24 9.823 -12.579 -0.940 1.00 0.58 C ATOM 342 O GLN A 24 9.336 -13.617 -0.491 1.00 0.66 O ATOM 343 CB GLN A 24 11.764 -13.209 -2.387 1.00 0.69 C ATOM 344 CG GLN A 24 12.419 -13.195 -3.760 1.00 1.52 C ATOM 345 CD GLN A 24 11.540 -13.807 -4.831 1.00 2.03 C ATOM 346 OE1 GLN A 24 10.744 -13.116 -5.468 1.00 2.61 O ATOM 347 NE2 GLN A 24 11.679 -15.111 -5.038 1.00 2.69 N ATOM 0 H GLN A 24 11.424 -10.897 -3.161 1.00 0.49 H new ATOM 0 HA GLN A 24 9.707 -13.078 -3.009 1.00 0.55 H new ATOM 0 HB2 GLN A 24 12.421 -12.708 -1.675 1.00 0.69 H new ATOM 0 HB3 GLN A 24 11.661 -14.242 -2.054 1.00 0.69 H new ATOM 0 HG2 GLN A 24 12.657 -12.167 -4.034 1.00 1.52 H new ATOM 0 HG3 GLN A 24 13.362 -13.740 -3.714 1.00 1.52 H new ATOM 0 HE21 GLN A 24 12.351 -15.646 -4.488 1.00 2.69 H new ATOM 0 HE22 GLN A 24 11.114 -15.578 -5.747 1.00 2.69 H new ATOM 354 N LYS A 25 9.884 -11.452 -0.235 1.00 0.59 N ATOM 355 CA LYS A 25 9.376 -11.378 1.126 1.00 0.68 C ATOM 356 C LYS A 25 7.860 -11.207 1.135 1.00 0.61 C ATOM 357 O LYS A 25 7.167 -11.756 1.993 1.00 0.71 O ATOM 358 CB LYS A 25 10.046 -10.223 1.874 1.00 0.79 C ATOM 359 CG LYS A 25 9.430 -9.942 3.231 1.00 0.99 C ATOM 360 CD LYS A 25 10.154 -8.819 3.954 1.00 1.43 C ATOM 361 CE LYS A 25 10.039 -7.504 3.200 1.00 2.05 C ATOM 362 NZ LYS A 25 10.658 -6.378 3.953 1.00 2.59 N ATOM 0 H LYS A 25 10.280 -10.580 -0.586 1.00 0.59 H new ATOM 0 HA LYS A 25 9.613 -12.314 1.632 1.00 0.68 H new ATOM 0 HB2 LYS A 25 11.104 -10.450 2.004 1.00 0.79 H new ATOM 0 HB3 LYS A 25 9.986 -9.322 1.263 1.00 0.79 H new ATOM 0 HG2 LYS A 25 8.380 -9.677 3.106 1.00 0.99 H new ATOM 0 HG3 LYS A 25 9.461 -10.846 3.839 1.00 0.99 H new ATOM 0 HD2 LYS A 25 9.739 -8.703 4.955 1.00 1.43 H new ATOM 0 HD3 LYS A 25 11.205 -9.080 4.073 1.00 1.43 H new ATOM 0 HE2 LYS A 25 10.522 -7.599 2.227 1.00 2.05 H new ATOM 0 HE3 LYS A 25 8.988 -7.282 3.014 1.00 2.05 H new ATOM 0 HZ1 LYS A 25 10.559 -5.499 3.406 1.00 2.59 H new ATOM 0 HZ2 LYS A 25 10.181 -6.270 4.871 1.00 2.59 H new ATOM 0 HZ3 LYS A 25 11.667 -6.577 4.109 1.00 2.59 H new ATOM 372 N LEU A 26 7.348 -10.443 0.175 1.00 0.55 N ATOM 373 CA LEU A 26 5.914 -10.201 0.076 1.00 0.57 C ATOM 374 C LEU A 26 5.192 -11.420 -0.491 1.00 0.60 C ATOM 375 O LEU A 26 4.046 -11.697 -0.137 1.00 0.68 O ATOM 376 CB LEU A 26 5.640 -8.977 -0.802 1.00 0.55 C ATOM 377 CG LEU A 26 6.162 -7.650 -0.247 1.00 0.69 C ATOM 378 CD1 LEU A 26 5.848 -6.510 -1.204 1.00 1.30 C ATOM 379 CD2 LEU A 26 5.566 -7.374 1.124 1.00 1.29 C ATOM 0 H LEU A 26 7.905 -9.982 -0.544 1.00 0.55 H new ATOM 0 HA LEU A 26 5.534 -10.012 1.080 1.00 0.57 H new ATOM 0 HB2 LEU A 26 6.088 -9.144 -1.782 1.00 0.55 H new ATOM 0 HB3 LEU A 26 4.564 -8.891 -0.954 1.00 0.55 H new ATOM 0 HG LEU A 26 7.245 -7.723 -0.143 1.00 0.69 H new ATOM 0 HD11 LEU A 26 6.227 -5.575 -0.792 1.00 1.30 H new ATOM 0 HD12 LEU A 26 6.323 -6.702 -2.166 1.00 1.30 H new ATOM 0 HD13 LEU A 26 4.769 -6.436 -1.340 1.00 1.30 H new ATOM 0 HD21 LEU A 26 5.949 -6.426 1.503 1.00 1.29 H new ATOM 0 HD22 LEU A 26 4.480 -7.321 1.045 1.00 1.29 H new ATOM 0 HD23 LEU A 26 5.841 -8.176 1.809 1.00 1.29 H new ATOM 390 N LEU A 27 5.870 -12.146 -1.374 1.00 0.59 N ATOM 391 CA LEU A 27 5.297 -13.333 -1.993 1.00 0.71 C ATOM 392 C LEU A 27 4.865 -14.351 -0.942 1.00 0.82 C ATOM 393 O LEU A 27 3.880 -15.068 -1.123 1.00 0.95 O ATOM 394 CB LEU A 27 6.304 -13.967 -2.954 1.00 0.75 C ATOM 395 CG LEU A 27 6.751 -13.067 -4.108 1.00 0.71 C ATOM 396 CD1 LEU A 27 7.679 -13.823 -5.048 1.00 0.82 C ATOM 397 CD2 LEU A 27 5.543 -12.533 -4.862 1.00 0.77 C ATOM 0 H LEU A 27 6.820 -11.931 -1.677 1.00 0.59 H new ATOM 0 HA LEU A 27 4.413 -13.026 -2.552 1.00 0.71 H new ATOM 0 HB2 LEU A 27 7.184 -14.269 -2.387 1.00 0.75 H new ATOM 0 HB3 LEU A 27 5.866 -14.874 -3.369 1.00 0.75 H new ATOM 0 HG LEU A 27 7.300 -12.221 -3.694 1.00 0.71 H new ATOM 0 HD11 LEU A 27 7.986 -13.166 -5.862 1.00 0.82 H new ATOM 0 HD12 LEU A 27 8.560 -14.157 -4.499 1.00 0.82 H new ATOM 0 HD13 LEU A 27 7.157 -14.688 -5.457 1.00 0.82 H new ATOM 0 HD21 LEU A 27 5.878 -11.895 -5.680 1.00 0.77 H new ATOM 0 HD22 LEU A 27 4.968 -13.367 -5.265 1.00 0.77 H new ATOM 0 HD23 LEU A 27 4.917 -11.954 -4.183 1.00 0.77 H new ATOM 408 N SER A 28 5.609 -14.412 0.160 1.00 0.84 N ATOM 409 CA SER A 28 5.302 -15.345 1.238 1.00 0.98 C ATOM 410 C SER A 28 3.951 -15.023 1.872 1.00 0.89 C ATOM 411 O SER A 28 3.181 -15.924 2.205 1.00 0.99 O ATOM 412 CB SER A 28 6.399 -15.304 2.303 1.00 1.15 C ATOM 413 OG SER A 28 7.657 -15.654 1.755 1.00 1.64 O ATOM 0 H SER A 28 6.427 -13.827 0.329 1.00 0.84 H new ATOM 0 HA SER A 28 5.253 -16.347 0.813 1.00 0.98 H new ATOM 0 HB2 SER A 28 6.453 -14.305 2.735 1.00 1.15 H new ATOM 0 HB3 SER A 28 6.149 -15.989 3.113 1.00 1.15 H new ATOM 0 HG SER A 28 8.341 -15.618 2.456 1.00 1.64 H new ATOM 418 N LEU A 29 3.671 -13.734 2.032 1.00 0.78 N ATOM 419 CA LEU A 29 2.413 -13.293 2.627 1.00 0.78 C ATOM 420 C LEU A 29 1.270 -13.380 1.620 1.00 0.74 C ATOM 421 O LEU A 29 0.103 -13.470 2.000 1.00 0.82 O ATOM 422 CB LEU A 29 2.546 -11.860 3.145 1.00 0.86 C ATOM 423 CG LEU A 29 3.457 -11.690 4.362 1.00 1.06 C ATOM 424 CD1 LEU A 29 2.884 -12.424 5.563 1.00 1.64 C ATOM 425 CD2 LEU A 29 4.862 -12.189 4.052 1.00 1.42 C ATOM 0 H LEU A 29 4.297 -12.976 1.759 1.00 0.78 H new ATOM 0 HA LEU A 29 2.184 -13.955 3.462 1.00 0.78 H new ATOM 0 HB2 LEU A 29 2.924 -11.232 2.338 1.00 0.86 H new ATOM 0 HB3 LEU A 29 1.553 -11.489 3.399 1.00 0.86 H new ATOM 0 HG LEU A 29 3.515 -10.628 4.603 1.00 1.06 H new ATOM 0 HD11 LEU A 29 3.545 -12.292 6.419 1.00 1.64 H new ATOM 0 HD12 LEU A 29 1.899 -12.021 5.800 1.00 1.64 H new ATOM 0 HD13 LEU A 29 2.796 -13.486 5.333 1.00 1.64 H new ATOM 0 HD21 LEU A 29 5.496 -12.060 4.929 1.00 1.42 H new ATOM 0 HD22 LEU A 29 4.822 -13.245 3.785 1.00 1.42 H new ATOM 0 HD23 LEU A 29 5.275 -11.620 3.219 1.00 1.42 H new ATOM 436 N GLY A 30 1.612 -13.352 0.336 1.00 0.68 N ATOM 437 CA GLY A 30 0.600 -13.429 -0.702 1.00 0.73 C ATOM 438 C GLY A 30 0.327 -12.086 -1.350 1.00 0.71 C ATOM 439 O GLY A 30 -0.725 -11.887 -1.957 1.00 0.82 O ATOM 0 H GLY A 30 2.571 -13.277 -0.004 1.00 0.68 H new ATOM 0 HA2 GLY A 30 0.921 -14.138 -1.465 1.00 0.73 H new ATOM 0 HA3 GLY A 30 -0.325 -13.817 -0.275 1.00 0.73 H new ATOM 443 N MET A 31 1.275 -11.164 -1.221 1.00 0.63 N ATOM 444 CA MET A 31 1.128 -9.835 -1.802 1.00 0.66 C ATOM 445 C MET A 31 1.868 -9.735 -3.129 1.00 0.56 C ATOM 446 O MET A 31 3.080 -9.525 -3.162 1.00 0.54 O ATOM 447 CB MET A 31 1.646 -8.767 -0.836 1.00 0.74 C ATOM 448 CG MET A 31 0.738 -8.534 0.362 1.00 0.94 C ATOM 449 SD MET A 31 0.548 -10.002 1.392 1.00 1.95 S ATOM 450 CE MET A 31 -0.610 -9.402 2.620 1.00 2.55 C ATOM 0 H MET A 31 2.151 -11.312 -0.720 1.00 0.63 H new ATOM 0 HA MET A 31 0.067 -9.665 -1.983 1.00 0.66 H new ATOM 0 HB2 MET A 31 2.634 -9.060 -0.480 1.00 0.74 H new ATOM 0 HB3 MET A 31 1.767 -7.828 -1.377 1.00 0.74 H new ATOM 0 HG2 MET A 31 1.143 -7.722 0.966 1.00 0.94 H new ATOM 0 HG3 MET A 31 -0.243 -8.212 0.012 1.00 0.94 H new ATOM 0 HE1 MET A 31 -0.829 -10.197 3.333 1.00 2.55 H new ATOM 0 HE2 MET A 31 -0.175 -8.553 3.146 1.00 2.55 H new ATOM 0 HE3 MET A 31 -1.532 -9.091 2.129 1.00 2.55 H new ATOM 458 N LEU A 32 1.130 -9.890 -4.223 1.00 0.56 N ATOM 459 CA LEU A 32 1.713 -9.818 -5.555 1.00 0.49 C ATOM 460 C LEU A 32 1.409 -8.471 -6.204 1.00 0.44 C ATOM 461 O LEU A 32 0.456 -7.792 -5.821 1.00 0.45 O ATOM 462 CB LEU A 32 1.177 -10.952 -6.435 1.00 0.52 C ATOM 463 CG LEU A 32 1.606 -12.364 -6.023 1.00 0.59 C ATOM 464 CD1 LEU A 32 1.165 -12.671 -4.600 1.00 0.69 C ATOM 465 CD2 LEU A 32 1.038 -13.391 -6.990 1.00 0.66 C ATOM 0 H LEU A 32 0.125 -10.067 -4.212 1.00 0.56 H new ATOM 0 HA LEU A 32 2.794 -9.924 -5.459 1.00 0.49 H new ATOM 0 HB2 LEU A 32 0.088 -10.907 -6.433 1.00 0.52 H new ATOM 0 HB3 LEU A 32 1.501 -10.777 -7.461 1.00 0.52 H new ATOM 0 HG LEU A 32 2.694 -12.415 -6.058 1.00 0.59 H new ATOM 0 HD11 LEU A 32 1.481 -13.679 -4.331 1.00 0.69 H new ATOM 0 HD12 LEU A 32 1.618 -11.954 -3.916 1.00 0.69 H new ATOM 0 HD13 LEU A 32 0.079 -12.601 -4.532 1.00 0.69 H new ATOM 0 HD21 LEU A 32 1.351 -14.390 -6.685 1.00 0.66 H new ATOM 0 HD22 LEU A 32 -0.050 -13.334 -6.984 1.00 0.66 H new ATOM 0 HD23 LEU A 32 1.406 -13.187 -7.995 1.00 0.66 H new ATOM 476 N PRO A 33 2.216 -8.063 -7.196 1.00 0.41 N ATOM 477 CA PRO A 33 2.020 -6.792 -7.893 1.00 0.40 C ATOM 478 C PRO A 33 0.567 -6.593 -8.310 1.00 0.38 C ATOM 479 O PRO A 33 0.059 -7.294 -9.186 1.00 0.51 O ATOM 480 CB PRO A 33 2.919 -6.921 -9.123 1.00 0.43 C ATOM 481 CG PRO A 33 4.001 -7.856 -8.703 1.00 0.45 C ATOM 482 CD PRO A 33 3.379 -8.809 -7.715 1.00 0.43 C ATOM 0 HA PRO A 33 2.261 -5.934 -7.266 1.00 0.40 H new ATOM 0 HB2 PRO A 33 2.367 -7.312 -9.978 1.00 0.43 H new ATOM 0 HB3 PRO A 33 3.324 -5.954 -9.421 1.00 0.43 H new ATOM 0 HG2 PRO A 33 4.404 -8.394 -9.561 1.00 0.45 H new ATOM 0 HG3 PRO A 33 4.830 -7.312 -8.250 1.00 0.45 H new ATOM 0 HD2 PRO A 33 3.077 -9.741 -8.193 1.00 0.43 H new ATOM 0 HD3 PRO A 33 4.075 -9.071 -6.918 1.00 0.43 H new ATOM 487 N GLY A 34 -0.097 -5.637 -7.674 1.00 0.34 N ATOM 488 CA GLY A 34 -1.487 -5.367 -7.984 1.00 0.33 C ATOM 489 C GLY A 34 -2.404 -5.643 -6.809 1.00 0.31 C ATOM 490 O GLY A 34 -3.604 -5.853 -6.985 1.00 0.40 O ATOM 0 H GLY A 34 0.303 -5.043 -6.948 1.00 0.34 H new ATOM 0 HA2 GLY A 34 -1.593 -4.326 -8.288 1.00 0.33 H new ATOM 0 HA3 GLY A 34 -1.793 -5.979 -8.832 1.00 0.33 H new ATOM 494 N SER A 35 -1.837 -5.647 -5.606 1.00 0.28 N ATOM 495 CA SER A 35 -2.610 -5.896 -4.396 1.00 0.28 C ATOM 496 C SER A 35 -3.191 -4.595 -3.852 1.00 0.28 C ATOM 497 O SER A 35 -2.790 -3.507 -4.263 1.00 0.37 O ATOM 498 CB SER A 35 -1.733 -6.561 -3.333 1.00 0.31 C ATOM 499 OG SER A 35 -2.462 -6.793 -2.141 1.00 0.62 O ATOM 0 H SER A 35 -0.844 -5.480 -5.444 1.00 0.28 H new ATOM 0 HA SER A 35 -3.432 -6.566 -4.647 1.00 0.28 H new ATOM 0 HB2 SER A 35 -1.346 -7.505 -3.716 1.00 0.31 H new ATOM 0 HB3 SER A 35 -0.872 -5.927 -3.119 1.00 0.31 H new ATOM 0 HG SER A 35 -1.879 -7.220 -1.479 1.00 0.62 H new ATOM 504 N SER A 36 -4.139 -4.713 -2.926 1.00 0.25 N ATOM 505 CA SER A 36 -4.776 -3.544 -2.330 1.00 0.25 C ATOM 506 C SER A 36 -4.598 -3.536 -0.814 1.00 0.23 C ATOM 507 O SER A 36 -4.376 -4.579 -0.198 1.00 0.28 O ATOM 508 CB SER A 36 -6.265 -3.513 -2.679 1.00 0.30 C ATOM 509 OG SER A 36 -6.461 -3.464 -4.080 1.00 1.30 O ATOM 0 H SER A 36 -4.482 -5.606 -2.573 1.00 0.25 H new ATOM 0 HA SER A 36 -4.295 -2.655 -2.738 1.00 0.25 H new ATOM 0 HB2 SER A 36 -6.755 -4.397 -2.271 1.00 0.30 H new ATOM 0 HB3 SER A 36 -6.733 -2.646 -2.213 1.00 0.30 H new ATOM 0 HG SER A 36 -7.421 -3.447 -4.276 1.00 1.30 H new ATOM 514 N PHE A 37 -4.695 -2.350 -0.219 1.00 0.22 N ATOM 515 CA PHE A 37 -4.550 -2.201 1.225 1.00 0.23 C ATOM 516 C PHE A 37 -5.025 -0.823 1.679 1.00 0.23 C ATOM 517 O PHE A 37 -5.440 0.000 0.862 1.00 0.33 O ATOM 518 CB PHE A 37 -3.092 -2.412 1.639 1.00 0.25 C ATOM 519 CG PHE A 37 -2.147 -1.400 1.057 1.00 0.26 C ATOM 520 CD1 PHE A 37 -1.604 -1.586 -0.205 1.00 0.32 C ATOM 521 CD2 PHE A 37 -1.801 -0.263 1.771 1.00 0.27 C ATOM 522 CE1 PHE A 37 -0.734 -0.657 -0.743 1.00 0.36 C ATOM 523 CE2 PHE A 37 -0.930 0.668 1.237 1.00 0.30 C ATOM 524 CZ PHE A 37 -0.396 0.471 -0.021 1.00 0.33 C ATOM 0 H PHE A 37 -4.874 -1.477 -0.716 1.00 0.22 H new ATOM 0 HA PHE A 37 -5.169 -2.958 1.707 1.00 0.23 H new ATOM 0 HB2 PHE A 37 -3.024 -2.377 2.726 1.00 0.25 H new ATOM 0 HB3 PHE A 37 -2.777 -3.409 1.332 1.00 0.25 H new ATOM 0 HD1 PHE A 37 -1.864 -2.467 -0.774 1.00 0.32 H new ATOM 0 HD2 PHE A 37 -2.216 -0.103 2.755 1.00 0.27 H new ATOM 0 HE1 PHE A 37 -0.318 -0.813 -1.728 1.00 0.36 H new ATOM 0 HE2 PHE A 37 -0.667 1.549 1.803 1.00 0.30 H new ATOM 0 HZ PHE A 37 0.285 1.198 -0.440 1.00 0.33 H new ATOM 533 N HIS A 38 -4.963 -0.580 2.984 1.00 0.21 N ATOM 534 CA HIS A 38 -5.390 0.699 3.544 1.00 0.24 C ATOM 535 C HIS A 38 -4.308 1.295 4.440 1.00 0.24 C ATOM 536 O HIS A 38 -3.837 0.647 5.375 1.00 0.40 O ATOM 537 CB HIS A 38 -6.684 0.527 4.339 1.00 0.28 C ATOM 538 CG HIS A 38 -7.180 1.797 4.960 1.00 1.17 C ATOM 539 ND1 HIS A 38 -8.133 2.601 4.373 1.00 2.13 N ATOM 540 CD2 HIS A 38 -6.847 2.401 6.126 1.00 1.98 C ATOM 541 CE1 HIS A 38 -8.365 3.645 5.149 1.00 2.94 C ATOM 542 NE2 HIS A 38 -7.598 3.546 6.218 1.00 2.82 N ATOM 0 H HIS A 38 -4.622 -1.250 3.673 1.00 0.21 H new ATOM 0 HA HIS A 38 -5.567 1.384 2.715 1.00 0.24 H new ATOM 0 HB2 HIS A 38 -7.456 0.129 3.680 1.00 0.28 H new ATOM 0 HB3 HIS A 38 -6.523 -0.212 5.123 1.00 0.28 H new ATOM 0 HD2 HIS A 38 -6.126 2.048 6.848 1.00 1.98 H new ATOM 0 HE1 HIS A 38 -9.063 4.443 4.943 1.00 2.94 H new ATOM 0 HE2 HIS A 38 -7.568 4.213 6.989 1.00 2.82 H new ATOM 550 N VAL A 39 -3.920 2.533 4.149 1.00 0.27 N ATOM 551 CA VAL A 39 -2.898 3.218 4.932 1.00 0.27 C ATOM 552 C VAL A 39 -3.450 3.685 6.273 1.00 0.28 C ATOM 553 O VAL A 39 -4.543 4.248 6.346 1.00 0.40 O ATOM 554 CB VAL A 39 -2.323 4.430 4.174 1.00 0.39 C ATOM 555 CG1 VAL A 39 -1.523 3.969 2.966 1.00 1.28 C ATOM 556 CG2 VAL A 39 -3.436 5.382 3.759 1.00 0.88 C ATOM 0 H VAL A 39 -4.298 3.082 3.377 1.00 0.27 H new ATOM 0 HA VAL A 39 -2.099 2.496 5.104 1.00 0.27 H new ATOM 0 HB VAL A 39 -1.651 4.969 4.842 1.00 0.39 H new ATOM 0 HG11 VAL A 39 -1.124 4.837 2.441 1.00 1.28 H new ATOM 0 HG12 VAL A 39 -0.701 3.334 3.295 1.00 1.28 H new ATOM 0 HG13 VAL A 39 -2.170 3.405 2.294 1.00 1.28 H new ATOM 0 HG21 VAL A 39 -3.009 6.231 3.225 1.00 0.88 H new ATOM 0 HG22 VAL A 39 -4.137 4.860 3.108 1.00 0.88 H new ATOM 0 HG23 VAL A 39 -3.960 5.738 4.646 1.00 0.88 H new ATOM 566 N VAL A 40 -2.686 3.446 7.333 1.00 0.24 N ATOM 567 CA VAL A 40 -3.097 3.836 8.677 1.00 0.34 C ATOM 568 C VAL A 40 -2.545 5.208 9.050 1.00 0.37 C ATOM 569 O VAL A 40 -3.291 6.092 9.473 1.00 0.54 O ATOM 570 CB VAL A 40 -2.634 2.806 9.724 1.00 0.41 C ATOM 571 CG1 VAL A 40 -3.087 3.217 11.117 1.00 0.54 C ATOM 572 CG2 VAL A 40 -3.153 1.418 9.374 1.00 0.43 C ATOM 0 H VAL A 40 -1.778 2.984 7.288 1.00 0.24 H new ATOM 0 HA VAL A 40 -4.186 3.878 8.674 1.00 0.34 H new ATOM 0 HB VAL A 40 -1.544 2.774 9.717 1.00 0.41 H new ATOM 0 HG11 VAL A 40 -2.750 2.476 11.842 1.00 0.54 H new ATOM 0 HG12 VAL A 40 -2.661 4.189 11.366 1.00 0.54 H new ATOM 0 HG13 VAL A 40 -4.175 3.280 11.142 1.00 0.54 H new ATOM 0 HG21 VAL A 40 -2.816 0.703 10.125 1.00 0.43 H new ATOM 0 HG22 VAL A 40 -4.243 1.432 9.350 1.00 0.43 H new ATOM 0 HG23 VAL A 40 -2.773 1.123 8.396 1.00 0.43 H new ATOM 582 N ARG A 41 -1.237 5.381 8.894 1.00 0.27 N ATOM 583 CA ARG A 41 -0.590 6.648 9.218 1.00 0.31 C ATOM 584 C ARG A 41 0.614 6.897 8.313 1.00 0.31 C ATOM 585 O ARG A 41 1.437 6.007 8.101 1.00 0.40 O ATOM 586 CB ARG A 41 -0.156 6.656 10.685 1.00 0.40 C ATOM 587 CG ARG A 41 0.688 5.455 11.078 1.00 0.47 C ATOM 588 CD ARG A 41 1.057 5.490 12.552 1.00 0.57 C ATOM 589 NE ARG A 41 -0.120 5.456 13.415 1.00 1.37 N ATOM 590 CZ ARG A 41 -0.061 5.368 14.740 1.00 1.62 C ATOM 591 NH1 ARG A 41 1.114 5.303 15.350 1.00 0.94 N ATOM 592 NH2 ARG A 41 -1.178 5.346 15.456 1.00 2.80 N ATOM 0 H ARG A 41 -0.604 4.661 8.546 1.00 0.27 H new ATOM 0 HA ARG A 41 -1.310 7.450 9.053 1.00 0.31 H new ATOM 0 HB2 ARG A 41 0.409 7.567 10.883 1.00 0.40 H new ATOM 0 HB3 ARG A 41 -1.043 6.688 11.317 1.00 0.40 H new ATOM 0 HG2 ARG A 41 0.140 4.538 10.861 1.00 0.47 H new ATOM 0 HG3 ARG A 41 1.596 5.434 10.475 1.00 0.47 H new ATOM 0 HD2 ARG A 41 1.701 4.641 12.784 1.00 0.57 H new ATOM 0 HD3 ARG A 41 1.632 6.392 12.760 1.00 0.57 H new ATOM 0 HE ARG A 41 -1.040 5.502 12.976 1.00 1.37 H new ATOM 0 HH11 ARG A 41 1.974 5.321 14.803 1.00 0.94 H new ATOM 0 HH12 ARG A 41 1.158 5.236 16.367 1.00 0.94 H new ATOM 0 HH21 ARG A 41 -2.084 5.397 14.990 1.00 2.80 H new ATOM 0 HH22 ARG A 41 -1.131 5.278 16.473 1.00 2.80 H new ATOM 603 N VAL A 42 0.710 8.115 7.782 1.00 0.33 N ATOM 604 CA VAL A 42 1.813 8.479 6.899 1.00 0.39 C ATOM 605 C VAL A 42 2.209 9.941 7.077 1.00 0.43 C ATOM 606 O VAL A 42 1.436 10.748 7.592 1.00 0.49 O ATOM 607 CB VAL A 42 1.455 8.241 5.420 1.00 0.52 C ATOM 608 CG1 VAL A 42 2.654 8.521 4.529 1.00 0.97 C ATOM 609 CG2 VAL A 42 0.954 6.822 5.214 1.00 1.20 C ATOM 0 H VAL A 42 0.038 8.864 7.948 1.00 0.33 H new ATOM 0 HA VAL A 42 2.652 7.840 7.174 1.00 0.39 H new ATOM 0 HB VAL A 42 0.656 8.929 5.145 1.00 0.52 H new ATOM 0 HG11 VAL A 42 2.382 8.347 3.488 1.00 0.97 H new ATOM 0 HG12 VAL A 42 2.966 9.558 4.655 1.00 0.97 H new ATOM 0 HG13 VAL A 42 3.475 7.859 4.805 1.00 0.97 H new ATOM 0 HG21 VAL A 42 0.706 6.673 4.163 1.00 1.20 H new ATOM 0 HG22 VAL A 42 1.731 6.116 5.508 1.00 1.20 H new ATOM 0 HG23 VAL A 42 0.065 6.658 5.823 1.00 1.20 H new ATOM 619 N ALA A 43 3.424 10.275 6.646 1.00 0.47 N ATOM 620 CA ALA A 43 3.926 11.640 6.748 1.00 0.55 C ATOM 621 C ALA A 43 4.996 11.904 5.688 1.00 0.69 C ATOM 622 O ALA A 43 5.990 11.180 5.612 1.00 0.81 O ATOM 623 CB ALA A 43 4.486 11.894 8.139 1.00 0.55 C ATOM 0 H ALA A 43 4.078 9.617 6.223 1.00 0.47 H new ATOM 0 HA ALA A 43 3.096 12.324 6.574 1.00 0.55 H new ATOM 0 HB1 ALA A 43 4.857 12.917 8.201 1.00 0.55 H new ATOM 0 HB2 ALA A 43 3.700 11.748 8.880 1.00 0.55 H new ATOM 0 HB3 ALA A 43 5.303 11.199 8.335 1.00 0.55 H new ATOM 629 N PRO A 44 4.813 12.944 4.852 1.00 0.83 N ATOM 630 CA PRO A 44 5.774 13.285 3.796 1.00 1.00 C ATOM 631 C PRO A 44 7.180 13.515 4.339 1.00 0.98 C ATOM 632 O PRO A 44 8.167 13.364 3.619 1.00 1.15 O ATOM 633 CB PRO A 44 5.215 14.582 3.202 1.00 1.14 C ATOM 634 CG PRO A 44 3.767 14.568 3.545 1.00 1.34 C ATOM 635 CD PRO A 44 3.664 13.866 4.869 1.00 1.00 C ATOM 0 HA PRO A 44 5.877 12.478 3.071 1.00 1.00 H new ATOM 0 HB2 PRO A 44 5.712 15.456 3.623 1.00 1.14 H new ATOM 0 HB3 PRO A 44 5.365 14.619 2.123 1.00 1.14 H new ATOM 0 HG2 PRO A 44 3.371 15.581 3.608 1.00 1.34 H new ATOM 0 HG3 PRO A 44 3.190 14.047 2.781 1.00 1.34 H new ATOM 0 HD2 PRO A 44 3.722 14.567 5.702 1.00 1.00 H new ATOM 0 HD3 PRO A 44 2.720 13.331 4.968 1.00 1.00 H new ATOM 640 N LEU A 45 7.265 13.877 5.614 1.00 0.85 N ATOM 641 CA LEU A 45 8.551 14.131 6.254 1.00 0.90 C ATOM 642 C LEU A 45 9.405 12.865 6.292 1.00 0.91 C ATOM 643 O LEU A 45 10.629 12.936 6.391 1.00 1.23 O ATOM 644 CB LEU A 45 8.340 14.661 7.673 1.00 0.90 C ATOM 645 CG LEU A 45 9.618 15.054 8.415 1.00 1.76 C ATOM 646 CD1 LEU A 45 10.377 16.121 7.640 1.00 2.51 C ATOM 647 CD2 LEU A 45 9.290 15.543 9.819 1.00 2.25 C ATOM 0 H LEU A 45 6.458 14.001 6.226 1.00 0.85 H new ATOM 0 HA LEU A 45 9.078 14.882 5.666 1.00 0.90 H new ATOM 0 HB2 LEU A 45 7.684 15.530 7.626 1.00 0.90 H new ATOM 0 HB3 LEU A 45 7.820 13.900 8.255 1.00 0.90 H new ATOM 0 HG LEU A 45 10.254 14.173 8.498 1.00 1.76 H new ATOM 0 HD11 LEU A 45 11.284 16.389 8.182 1.00 2.51 H new ATOM 0 HD12 LEU A 45 10.643 15.736 6.656 1.00 2.51 H new ATOM 0 HD13 LEU A 45 9.748 17.004 7.526 1.00 2.51 H new ATOM 0 HD21 LEU A 45 10.211 15.818 10.333 1.00 2.25 H new ATOM 0 HD22 LEU A 45 8.635 16.412 9.758 1.00 2.25 H new ATOM 0 HD23 LEU A 45 8.789 14.749 10.373 1.00 2.25 H new ATOM 658 N GLY A 46 8.751 11.712 6.212 1.00 0.72 N ATOM 659 CA GLY A 46 9.470 10.452 6.243 1.00 0.72 C ATOM 660 C GLY A 46 9.247 9.700 7.539 1.00 0.66 C ATOM 661 O GLY A 46 10.135 9.640 8.390 1.00 0.77 O ATOM 0 H GLY A 46 7.738 11.627 6.126 1.00 0.72 H new ATOM 0 HA2 GLY A 46 9.151 9.832 5.405 1.00 0.72 H new ATOM 0 HA3 GLY A 46 10.536 10.640 6.112 1.00 0.72 H new ATOM 665 N ASP A 47 8.058 9.128 7.690 1.00 0.53 N ATOM 666 CA ASP A 47 7.714 8.384 8.895 1.00 0.49 C ATOM 667 C ASP A 47 7.314 6.951 8.562 1.00 0.46 C ATOM 668 O ASP A 47 7.132 6.604 7.396 1.00 0.46 O ATOM 669 CB ASP A 47 6.579 9.094 9.640 1.00 0.45 C ATOM 670 CG ASP A 47 7.014 10.427 10.219 1.00 0.78 C ATOM 671 OD1 ASP A 47 7.176 11.389 9.438 1.00 0.94 O ATOM 672 OD2 ASP A 47 7.197 10.507 11.451 1.00 1.07 O ATOM 0 H ASP A 47 7.315 9.166 6.992 1.00 0.53 H new ATOM 0 HA ASP A 47 8.594 8.345 9.537 1.00 0.49 H new ATOM 0 HB2 ASP A 47 5.743 9.252 8.958 1.00 0.45 H new ATOM 0 HB3 ASP A 47 6.218 8.452 10.444 1.00 0.45 H new ATOM 676 N PRO A 48 7.170 6.098 9.593 1.00 0.47 N ATOM 677 CA PRO A 48 6.794 4.702 9.420 1.00 0.47 C ATOM 678 C PRO A 48 5.284 4.532 9.332 1.00 0.37 C ATOM 679 O PRO A 48 4.550 4.887 10.255 1.00 0.38 O ATOM 680 CB PRO A 48 7.336 4.019 10.686 1.00 0.56 C ATOM 681 CG PRO A 48 7.908 5.111 11.545 1.00 0.61 C ATOM 682 CD PRO A 48 7.383 6.411 11.004 1.00 0.53 C ATOM 0 HA PRO A 48 7.192 4.282 8.496 1.00 0.47 H new ATOM 0 HB2 PRO A 48 6.542 3.488 11.211 1.00 0.56 H new ATOM 0 HB3 PRO A 48 8.099 3.283 10.434 1.00 0.56 H new ATOM 0 HG2 PRO A 48 7.613 4.978 12.586 1.00 0.61 H new ATOM 0 HG3 PRO A 48 8.998 5.093 11.518 1.00 0.61 H new ATOM 0 HD2 PRO A 48 6.459 6.713 11.497 1.00 0.53 H new ATOM 0 HD3 PRO A 48 8.096 7.224 11.137 1.00 0.53 H new ATOM 687 N VAL A 49 4.830 3.987 8.214 1.00 0.32 N ATOM 688 CA VAL A 49 3.410 3.776 7.982 1.00 0.26 C ATOM 689 C VAL A 49 3.048 2.296 8.093 1.00 0.28 C ATOM 690 O VAL A 49 3.908 1.421 7.983 1.00 0.39 O ATOM 691 CB VAL A 49 3.003 4.326 6.595 1.00 0.27 C ATOM 692 CG1 VAL A 49 4.029 3.921 5.549 1.00 0.35 C ATOM 693 CG2 VAL A 49 1.604 3.868 6.191 1.00 0.31 C ATOM 0 H VAL A 49 5.430 3.681 7.448 1.00 0.32 H new ATOM 0 HA VAL A 49 2.859 4.318 8.751 1.00 0.26 H new ATOM 0 HB VAL A 49 2.977 5.414 6.661 1.00 0.27 H new ATOM 0 HG11 VAL A 49 3.732 4.314 4.577 1.00 0.35 H new ATOM 0 HG12 VAL A 49 5.004 4.325 5.821 1.00 0.35 H new ATOM 0 HG13 VAL A 49 4.087 2.834 5.499 1.00 0.35 H new ATOM 0 HG21 VAL A 49 1.356 4.276 5.211 1.00 0.31 H new ATOM 0 HG22 VAL A 49 1.576 2.779 6.149 1.00 0.31 H new ATOM 0 HG23 VAL A 49 0.879 4.221 6.925 1.00 0.31 H new ATOM 703 N HIS A 50 1.765 2.032 8.312 1.00 0.29 N ATOM 704 CA HIS A 50 1.271 0.665 8.436 1.00 0.31 C ATOM 705 C HIS A 50 0.169 0.393 7.418 1.00 0.29 C ATOM 706 O HIS A 50 -0.840 1.098 7.376 1.00 0.31 O ATOM 707 CB HIS A 50 0.743 0.422 9.852 1.00 0.34 C ATOM 708 CG HIS A 50 1.808 0.455 10.904 1.00 0.37 C ATOM 709 ND1 HIS A 50 2.238 1.620 11.504 1.00 1.13 N ATOM 710 CD2 HIS A 50 2.530 -0.543 11.464 1.00 1.08 C ATOM 711 CE1 HIS A 50 3.179 1.336 12.387 1.00 0.85 C ATOM 712 NE2 HIS A 50 3.374 0.030 12.383 1.00 0.68 N ATOM 0 H HIS A 50 1.046 2.749 8.408 1.00 0.29 H new ATOM 0 HA HIS A 50 2.099 -0.016 8.240 1.00 0.31 H new ATOM 0 HB2 HIS A 50 -0.009 1.176 10.085 1.00 0.34 H new ATOM 0 HB3 HIS A 50 0.243 -0.546 9.883 1.00 0.34 H new ATOM 0 HD2 HIS A 50 2.456 -1.595 11.231 1.00 1.08 H new ATOM 0 HE1 HIS A 50 3.700 2.051 13.007 1.00 0.85 H new ATOM 0 HE2 HIS A 50 4.043 -0.472 12.967 1.00 0.68 H new ATOM 720 N ILE A 51 0.367 -0.632 6.597 1.00 0.32 N ATOM 721 CA ILE A 51 -0.612 -0.995 5.582 1.00 0.32 C ATOM 722 C ILE A 51 -1.511 -2.125 6.069 1.00 0.32 C ATOM 723 O ILE A 51 -1.051 -3.051 6.737 1.00 0.31 O ATOM 724 CB ILE A 51 0.069 -1.427 4.268 1.00 0.34 C ATOM 725 CG1 ILE A 51 0.934 -2.667 4.498 1.00 0.34 C ATOM 726 CG2 ILE A 51 0.905 -0.287 3.706 1.00 0.36 C ATOM 727 CD1 ILE A 51 1.516 -3.246 3.226 1.00 0.36 C ATOM 0 H ILE A 51 1.196 -1.225 6.615 1.00 0.32 H new ATOM 0 HA ILE A 51 -1.215 -0.107 5.393 1.00 0.32 H new ATOM 0 HB ILE A 51 -0.704 -1.678 3.541 1.00 0.34 H new ATOM 0 HG12 ILE A 51 1.748 -2.411 5.176 1.00 0.34 H new ATOM 0 HG13 ILE A 51 0.335 -3.431 4.994 1.00 0.34 H new ATOM 0 HG21 ILE A 51 1.380 -0.607 2.778 1.00 0.36 H new ATOM 0 HG22 ILE A 51 0.263 0.572 3.508 1.00 0.36 H new ATOM 0 HG23 ILE A 51 1.672 -0.008 4.428 1.00 0.36 H new ATOM 0 HD11 ILE A 51 2.117 -4.123 3.467 1.00 0.36 H new ATOM 0 HD12 ILE A 51 0.707 -3.534 2.554 1.00 0.36 H new ATOM 0 HD13 ILE A 51 2.143 -2.499 2.740 1.00 0.36 H new ATOM 738 N GLU A 52 -2.795 -2.044 5.733 1.00 0.36 N ATOM 739 CA GLU A 52 -3.755 -3.062 6.139 1.00 0.39 C ATOM 740 C GLU A 52 -4.154 -3.933 4.955 1.00 0.42 C ATOM 741 O GLU A 52 -4.673 -3.438 3.954 1.00 0.43 O ATOM 742 CB GLU A 52 -4.996 -2.411 6.752 1.00 0.45 C ATOM 743 CG GLU A 52 -4.691 -1.533 7.954 1.00 1.01 C ATOM 744 CD GLU A 52 -5.944 -0.978 8.601 1.00 1.46 C ATOM 745 OE1 GLU A 52 -6.443 0.067 8.132 1.00 2.13 O ATOM 746 OE2 GLU A 52 -6.427 -1.589 9.577 1.00 1.91 O ATOM 0 H GLU A 52 -3.193 -1.284 5.181 1.00 0.36 H new ATOM 0 HA GLU A 52 -3.281 -3.695 6.889 1.00 0.39 H new ATOM 0 HB2 GLU A 52 -5.495 -1.811 5.991 1.00 0.45 H new ATOM 0 HB3 GLU A 52 -5.696 -3.192 7.051 1.00 0.45 H new ATOM 0 HG2 GLU A 52 -4.132 -2.111 8.690 1.00 1.01 H new ATOM 0 HG3 GLU A 52 -4.050 -0.708 7.644 1.00 1.01 H new ATOM 751 N THR A 53 -3.909 -5.231 5.076 1.00 0.52 N ATOM 752 CA THR A 53 -4.239 -6.175 4.017 1.00 0.58 C ATOM 753 C THR A 53 -5.176 -7.265 4.532 1.00 0.61 C ATOM 754 O THR A 53 -5.787 -7.120 5.592 1.00 0.60 O ATOM 755 CB THR A 53 -2.966 -6.819 3.435 1.00 0.59 C ATOM 756 OG1 THR A 53 -2.400 -7.730 4.383 1.00 0.55 O ATOM 757 CG2 THR A 53 -1.941 -5.753 3.078 1.00 0.64 C ATOM 0 H THR A 53 -3.482 -5.655 5.899 1.00 0.52 H new ATOM 0 HA THR A 53 -4.744 -5.619 3.227 1.00 0.58 H new ATOM 0 HB THR A 53 -3.239 -7.361 2.530 1.00 0.59 H new ATOM 0 HG1 THR A 53 -1.959 -7.226 5.098 1.00 0.55 H new ATOM 0 HG21 THR A 53 -1.049 -6.228 2.669 1.00 0.64 H new ATOM 0 HG22 THR A 53 -2.364 -5.075 2.336 1.00 0.64 H new ATOM 0 HG23 THR A 53 -1.674 -5.191 3.973 1.00 0.64 H new ATOM 765 N ARG A 54 -5.290 -8.354 3.777 1.00 0.68 N ATOM 766 CA ARG A 54 -6.161 -9.463 4.155 1.00 0.73 C ATOM 767 C ARG A 54 -5.983 -9.847 5.622 1.00 0.67 C ATOM 768 O ARG A 54 -5.105 -10.637 5.970 1.00 0.69 O ATOM 769 CB ARG A 54 -5.890 -10.675 3.262 1.00 0.84 C ATOM 770 CG ARG A 54 -6.912 -11.789 3.419 1.00 1.47 C ATOM 771 CD ARG A 54 -8.320 -11.297 3.122 1.00 1.53 C ATOM 772 NE ARG A 54 -9.299 -12.381 3.159 1.00 2.10 N ATOM 773 CZ ARG A 54 -10.610 -12.190 3.062 1.00 2.32 C ATOM 774 NH1 ARG A 54 -11.097 -10.965 2.929 1.00 1.97 N ATOM 775 NH2 ARG A 54 -11.437 -13.228 3.100 1.00 3.04 N ATOM 0 H ARG A 54 -4.790 -8.492 2.899 1.00 0.68 H new ATOM 0 HA ARG A 54 -7.191 -9.134 4.018 1.00 0.73 H new ATOM 0 HB2 ARG A 54 -5.874 -10.352 2.221 1.00 0.84 H new ATOM 0 HB3 ARG A 54 -4.899 -11.068 3.489 1.00 0.84 H new ATOM 0 HG2 ARG A 54 -6.663 -12.611 2.747 1.00 1.47 H new ATOM 0 HG3 ARG A 54 -6.869 -12.183 4.434 1.00 1.47 H new ATOM 0 HD2 ARG A 54 -8.598 -10.533 3.848 1.00 1.53 H new ATOM 0 HD3 ARG A 54 -8.339 -10.825 2.140 1.00 1.53 H new ATOM 0 HE ARG A 54 -8.957 -13.336 3.265 1.00 2.10 H new ATOM 0 HH11 ARG A 54 -10.465 -10.165 2.901 1.00 1.97 H new ATOM 0 HH12 ARG A 54 -12.104 -10.822 2.855 1.00 1.97 H new ATOM 0 HH21 ARG A 54 -11.066 -14.172 3.204 1.00 3.04 H new ATOM 0 HH22 ARG A 54 -12.444 -13.081 3.026 1.00 3.04 H new ATOM 786 N ARG A 55 -6.824 -9.271 6.478 1.00 0.66 N ATOM 787 CA ARG A 55 -6.788 -9.548 7.910 1.00 0.66 C ATOM 788 C ARG A 55 -5.365 -9.550 8.459 1.00 0.62 C ATOM 789 O ARG A 55 -5.073 -10.232 9.441 1.00 0.70 O ATOM 790 CB ARG A 55 -7.459 -10.891 8.205 1.00 0.73 C ATOM 791 CG ARG A 55 -8.915 -10.954 7.774 1.00 1.06 C ATOM 792 CD ARG A 55 -9.718 -9.800 8.353 1.00 1.67 C ATOM 793 NE ARG A 55 -9.623 -9.741 9.808 1.00 2.43 N ATOM 794 CZ ARG A 55 -10.208 -8.804 10.545 1.00 3.17 C ATOM 795 NH1 ARG A 55 -10.914 -7.843 9.964 1.00 3.34 N ATOM 796 NH2 ARG A 55 -10.083 -8.821 11.866 1.00 4.11 N ATOM 0 H ARG A 55 -7.544 -8.604 6.200 1.00 0.66 H new ATOM 0 HA ARG A 55 -7.334 -8.747 8.408 1.00 0.66 H new ATOM 0 HB2 ARG A 55 -6.905 -11.682 7.700 1.00 0.73 H new ATOM 0 HB3 ARG A 55 -7.397 -11.091 9.275 1.00 0.73 H new ATOM 0 HG2 ARG A 55 -8.975 -10.930 6.686 1.00 1.06 H new ATOM 0 HG3 ARG A 55 -9.350 -11.900 8.097 1.00 1.06 H new ATOM 0 HD2 ARG A 55 -9.361 -8.862 7.928 1.00 1.67 H new ATOM 0 HD3 ARG A 55 -10.763 -9.904 8.062 1.00 1.67 H new ATOM 0 HE ARG A 55 -9.077 -10.459 10.285 1.00 2.43 H new ATOM 0 HH11 ARG A 55 -11.009 -7.822 8.949 1.00 3.34 H new ATOM 0 HH12 ARG A 55 -11.362 -7.125 10.533 1.00 3.34 H new ATOM 0 HH21 ARG A 55 -9.537 -9.555 12.317 1.00 4.11 H new ATOM 0 HH22 ARG A 55 -10.533 -8.100 12.430 1.00 4.11 H new ATOM 807 N VAL A 56 -4.482 -8.782 7.831 1.00 0.58 N ATOM 808 CA VAL A 56 -3.097 -8.705 8.278 1.00 0.57 C ATOM 809 C VAL A 56 -2.481 -7.361 7.906 1.00 0.49 C ATOM 810 O VAL A 56 -2.299 -7.054 6.729 1.00 0.50 O ATOM 811 CB VAL A 56 -2.248 -9.845 7.683 1.00 0.66 C ATOM 812 CG1 VAL A 56 -2.123 -9.693 6.176 1.00 1.02 C ATOM 813 CG2 VAL A 56 -0.875 -9.886 8.337 1.00 1.23 C ATOM 0 H VAL A 56 -4.699 -8.208 7.016 1.00 0.58 H new ATOM 0 HA VAL A 56 -3.102 -8.808 9.363 1.00 0.57 H new ATOM 0 HB VAL A 56 -2.752 -10.790 7.887 1.00 0.66 H new ATOM 0 HG11 VAL A 56 -1.520 -10.508 5.777 1.00 1.02 H new ATOM 0 HG12 VAL A 56 -3.115 -9.720 5.724 1.00 1.02 H new ATOM 0 HG13 VAL A 56 -1.645 -8.741 5.945 1.00 1.02 H new ATOM 0 HG21 VAL A 56 -0.290 -10.697 7.904 1.00 1.23 H new ATOM 0 HG22 VAL A 56 -0.363 -8.939 8.168 1.00 1.23 H new ATOM 0 HG23 VAL A 56 -0.987 -10.051 9.409 1.00 1.23 H new ATOM 823 N SER A 57 -2.167 -6.564 8.920 1.00 0.48 N ATOM 824 CA SER A 57 -1.579 -5.246 8.706 1.00 0.43 C ATOM 825 C SER A 57 -0.056 -5.302 8.766 1.00 0.42 C ATOM 826 O SER A 57 0.523 -5.663 9.791 1.00 0.46 O ATOM 827 CB SER A 57 -2.103 -4.261 9.751 1.00 0.51 C ATOM 828 OG SER A 57 -1.521 -2.980 9.582 1.00 0.64 O ATOM 0 H SER A 57 -2.310 -6.807 9.900 1.00 0.48 H new ATOM 0 HA SER A 57 -1.868 -4.908 7.711 1.00 0.43 H new ATOM 0 HB2 SER A 57 -3.187 -4.184 9.672 1.00 0.51 H new ATOM 0 HB3 SER A 57 -1.882 -4.635 10.751 1.00 0.51 H new ATOM 0 HG SER A 57 -1.281 -2.852 8.641 1.00 0.64 H new ATOM 833 N LEU A 58 0.586 -4.938 7.661 1.00 0.38 N ATOM 834 CA LEU A 58 2.043 -4.936 7.591 1.00 0.40 C ATOM 835 C LEU A 58 2.589 -3.527 7.792 1.00 0.37 C ATOM 836 O LEU A 58 1.934 -2.542 7.448 1.00 0.38 O ATOM 837 CB LEU A 58 2.514 -5.487 6.243 1.00 0.43 C ATOM 838 CG LEU A 58 4.029 -5.481 6.040 1.00 0.96 C ATOM 839 CD1 LEU A 58 4.706 -6.415 7.032 1.00 1.50 C ATOM 840 CD2 LEU A 58 4.376 -5.875 4.613 1.00 1.54 C ATOM 0 H LEU A 58 0.121 -4.641 6.803 1.00 0.38 H new ATOM 0 HA LEU A 58 2.422 -5.576 8.388 1.00 0.40 H new ATOM 0 HB2 LEU A 58 2.152 -6.510 6.138 1.00 0.43 H new ATOM 0 HB3 LEU A 58 2.053 -4.903 5.447 1.00 0.43 H new ATOM 0 HG LEU A 58 4.396 -4.470 6.217 1.00 0.96 H new ATOM 0 HD11 LEU A 58 5.784 -6.397 6.871 1.00 1.50 H new ATOM 0 HD12 LEU A 58 4.485 -6.089 8.048 1.00 1.50 H new ATOM 0 HD13 LEU A 58 4.335 -7.430 6.888 1.00 1.50 H new ATOM 0 HD21 LEU A 58 5.459 -5.866 4.486 1.00 1.54 H new ATOM 0 HD22 LEU A 58 3.995 -6.876 4.409 1.00 1.54 H new ATOM 0 HD23 LEU A 58 3.923 -5.166 3.920 1.00 1.54 H new ATOM 851 N VAL A 59 3.791 -3.435 8.348 1.00 0.41 N ATOM 852 CA VAL A 59 4.422 -2.144 8.597 1.00 0.40 C ATOM 853 C VAL A 59 5.532 -1.865 7.586 1.00 0.40 C ATOM 854 O VAL A 59 6.356 -2.734 7.300 1.00 0.47 O ATOM 855 CB VAL A 59 5.006 -2.069 10.019 1.00 0.45 C ATOM 856 CG1 VAL A 59 6.085 -3.124 10.209 1.00 0.50 C ATOM 857 CG2 VAL A 59 5.557 -0.678 10.300 1.00 0.45 C ATOM 0 H VAL A 59 4.349 -4.239 8.635 1.00 0.41 H new ATOM 0 HA VAL A 59 3.643 -1.388 8.492 1.00 0.40 H new ATOM 0 HB VAL A 59 4.205 -2.267 10.731 1.00 0.45 H new ATOM 0 HG11 VAL A 59 6.486 -3.056 11.220 1.00 0.50 H new ATOM 0 HG12 VAL A 59 5.657 -4.114 10.055 1.00 0.50 H new ATOM 0 HG13 VAL A 59 6.886 -2.959 9.489 1.00 0.50 H new ATOM 0 HG21 VAL A 59 5.965 -0.646 11.310 1.00 0.45 H new ATOM 0 HG22 VAL A 59 6.345 -0.447 9.583 1.00 0.45 H new ATOM 0 HG23 VAL A 59 4.756 0.056 10.209 1.00 0.45 H new ATOM 867 N LEU A 60 5.543 -0.649 7.049 1.00 0.39 N ATOM 868 CA LEU A 60 6.550 -0.250 6.073 1.00 0.40 C ATOM 869 C LEU A 60 6.947 1.208 6.273 1.00 0.38 C ATOM 870 O LEU A 60 6.177 2.001 6.817 1.00 0.48 O ATOM 871 CB LEU A 60 6.023 -0.457 4.652 1.00 0.45 C ATOM 872 CG LEU A 60 5.639 -1.897 4.308 1.00 0.61 C ATOM 873 CD1 LEU A 60 4.988 -1.963 2.935 1.00 0.77 C ATOM 874 CD2 LEU A 60 6.862 -2.801 4.363 1.00 0.97 C ATOM 0 H LEU A 60 4.864 0.078 7.274 1.00 0.39 H new ATOM 0 HA LEU A 60 7.432 -0.873 6.219 1.00 0.40 H new ATOM 0 HB2 LEU A 60 5.150 0.180 4.508 1.00 0.45 H new ATOM 0 HB3 LEU A 60 6.783 -0.121 3.946 1.00 0.45 H new ATOM 0 HG LEU A 60 4.918 -2.247 5.047 1.00 0.61 H new ATOM 0 HD11 LEU A 60 4.722 -2.995 2.708 1.00 0.77 H new ATOM 0 HD12 LEU A 60 4.089 -1.347 2.929 1.00 0.77 H new ATOM 0 HD13 LEU A 60 5.686 -1.594 2.183 1.00 0.77 H new ATOM 0 HD21 LEU A 60 6.571 -3.822 4.116 1.00 0.97 H new ATOM 0 HD22 LEU A 60 7.605 -2.452 3.646 1.00 0.97 H new ATOM 0 HD23 LEU A 60 7.287 -2.778 5.367 1.00 0.97 H new ATOM 885 N ARG A 61 8.149 1.560 5.831 1.00 0.51 N ATOM 886 CA ARG A 61 8.643 2.925 5.966 1.00 0.58 C ATOM 887 C ARG A 61 8.730 3.610 4.604 1.00 0.54 C ATOM 888 O ARG A 61 8.761 2.950 3.566 1.00 0.59 O ATOM 889 CB ARG A 61 10.015 2.925 6.642 1.00 0.69 C ATOM 890 CG ARG A 61 10.014 2.275 8.017 1.00 1.34 C ATOM 891 CD ARG A 61 11.406 2.255 8.630 1.00 1.51 C ATOM 892 NE ARG A 61 12.351 1.489 7.820 1.00 2.06 N ATOM 893 CZ ARG A 61 13.536 1.078 8.262 1.00 2.47 C ATOM 894 NH1 ARG A 61 13.918 1.359 9.502 1.00 2.45 N ATOM 895 NH2 ARG A 61 14.339 0.386 7.467 1.00 3.32 N ATOM 0 H ARG A 61 8.799 0.919 5.376 1.00 0.51 H new ATOM 0 HA ARG A 61 7.940 3.482 6.586 1.00 0.58 H new ATOM 0 HB2 ARG A 61 10.726 2.402 6.002 1.00 0.69 H new ATOM 0 HB3 ARG A 61 10.365 3.953 6.735 1.00 0.69 H new ATOM 0 HG2 ARG A 61 9.334 2.816 8.675 1.00 1.34 H new ATOM 0 HG3 ARG A 61 9.637 1.256 7.938 1.00 1.34 H new ATOM 0 HD2 ARG A 61 11.768 3.277 8.740 1.00 1.51 H new ATOM 0 HD3 ARG A 61 11.355 1.826 9.631 1.00 1.51 H new ATOM 0 HE ARG A 61 12.087 1.257 6.863 1.00 2.06 H new ATOM 0 HH11 ARG A 61 13.302 1.891 10.117 1.00 2.45 H new ATOM 0 HH12 ARG A 61 14.827 1.043 9.840 1.00 2.45 H new ATOM 0 HH21 ARG A 61 14.049 0.168 6.514 1.00 3.32 H new ATOM 0 HH22 ARG A 61 15.247 0.072 7.808 1.00 3.32 H new ATOM 906 N LYS A 62 8.771 4.940 4.620 1.00 0.69 N ATOM 907 CA LYS A 62 8.854 5.727 3.390 1.00 0.74 C ATOM 908 C LYS A 62 9.872 5.138 2.413 1.00 0.68 C ATOM 909 O LYS A 62 9.743 5.298 1.199 1.00 0.76 O ATOM 910 CB LYS A 62 9.217 7.179 3.716 1.00 0.92 C ATOM 911 CG LYS A 62 10.368 7.316 4.701 1.00 1.88 C ATOM 912 CD LYS A 62 11.720 7.270 4.004 1.00 2.95 C ATOM 913 CE LYS A 62 12.816 6.811 4.951 1.00 3.60 C ATOM 914 NZ LYS A 62 12.941 7.705 6.135 1.00 4.70 N ATOM 0 H LYS A 62 8.748 5.498 5.474 1.00 0.69 H new ATOM 0 HA LYS A 62 7.876 5.699 2.910 1.00 0.74 H new ATOM 0 HB2 LYS A 62 9.478 7.695 2.792 1.00 0.92 H new ATOM 0 HB3 LYS A 62 8.340 7.681 4.124 1.00 0.92 H new ATOM 0 HG2 LYS A 62 10.271 8.256 5.244 1.00 1.88 H new ATOM 0 HG3 LYS A 62 10.312 6.515 5.438 1.00 1.88 H new ATOM 0 HD2 LYS A 62 11.668 6.594 3.150 1.00 2.95 H new ATOM 0 HD3 LYS A 62 11.964 8.258 3.614 1.00 2.95 H new ATOM 0 HE2 LYS A 62 12.605 5.795 5.285 1.00 3.60 H new ATOM 0 HE3 LYS A 62 13.766 6.780 4.418 1.00 3.60 H new ATOM 0 HZ1 LYS A 62 13.801 7.460 6.665 1.00 4.70 H new ATOM 0 HZ2 LYS A 62 12.999 8.694 5.819 1.00 4.70 H new ATOM 0 HZ3 LYS A 62 12.110 7.586 6.749 1.00 4.70 H new ATOM 924 N LYS A 63 10.882 4.460 2.948 1.00 0.64 N ATOM 925 CA LYS A 63 11.917 3.853 2.119 1.00 0.71 C ATOM 926 C LYS A 63 11.443 2.521 1.546 1.00 0.63 C ATOM 927 O LYS A 63 11.778 2.164 0.416 1.00 0.73 O ATOM 928 CB LYS A 63 13.193 3.642 2.935 1.00 0.88 C ATOM 929 CG LYS A 63 12.988 2.783 4.172 1.00 0.88 C ATOM 930 CD LYS A 63 14.296 2.545 4.909 1.00 1.10 C ATOM 931 CE LYS A 63 15.289 1.781 4.048 1.00 1.67 C ATOM 932 NZ LYS A 63 16.553 1.491 4.783 1.00 2.28 N ATOM 0 H LYS A 63 11.006 4.317 3.950 1.00 0.64 H new ATOM 0 HA LYS A 63 12.129 4.530 1.292 1.00 0.71 H new ATOM 0 HB2 LYS A 63 13.947 3.177 2.301 1.00 0.88 H new ATOM 0 HB3 LYS A 63 13.586 4.613 3.238 1.00 0.88 H new ATOM 0 HG2 LYS A 63 12.276 3.269 4.840 1.00 0.88 H new ATOM 0 HG3 LYS A 63 12.553 1.826 3.884 1.00 0.88 H new ATOM 0 HD2 LYS A 63 14.728 3.501 5.203 1.00 1.10 H new ATOM 0 HD3 LYS A 63 14.102 1.987 5.825 1.00 1.10 H new ATOM 0 HE2 LYS A 63 14.838 0.845 3.717 1.00 1.67 H new ATOM 0 HE3 LYS A 63 15.514 2.360 3.153 1.00 1.67 H new ATOM 0 HZ1 LYS A 63 17.204 0.969 4.162 1.00 2.28 H new ATOM 0 HZ2 LYS A 63 16.997 2.385 5.077 1.00 2.28 H new ATOM 0 HZ3 LYS A 63 16.342 0.917 5.624 1.00 2.28 H new ATOM 942 N ASP A 64 10.661 1.791 2.334 1.00 0.54 N ATOM 943 CA ASP A 64 10.144 0.496 1.910 1.00 0.54 C ATOM 944 C ASP A 64 9.125 0.652 0.785 1.00 0.46 C ATOM 945 O ASP A 64 8.999 -0.219 -0.075 1.00 0.56 O ATOM 946 CB ASP A 64 9.504 -0.231 3.095 1.00 0.56 C ATOM 947 CG ASP A 64 10.491 -0.484 4.218 1.00 1.38 C ATOM 948 OD1 ASP A 64 10.671 0.417 5.064 1.00 2.30 O ATOM 949 OD2 ASP A 64 11.084 -1.582 4.252 1.00 1.49 O ATOM 0 H ASP A 64 10.371 2.075 3.270 1.00 0.54 H new ATOM 0 HA ASP A 64 10.980 -0.094 1.535 1.00 0.54 H new ATOM 0 HB2 ASP A 64 8.670 0.360 3.474 1.00 0.56 H new ATOM 0 HB3 ASP A 64 9.092 -1.181 2.756 1.00 0.56 H new ATOM 953 N LEU A 65 8.398 1.765 0.797 1.00 0.39 N ATOM 954 CA LEU A 65 7.388 2.029 -0.223 1.00 0.41 C ATOM 955 C LEU A 65 8.001 2.698 -1.448 1.00 0.45 C ATOM 956 O LEU A 65 7.477 2.585 -2.556 1.00 0.52 O ATOM 957 CB LEU A 65 6.269 2.906 0.345 1.00 0.51 C ATOM 958 CG LEU A 65 5.436 2.260 1.455 1.00 0.49 C ATOM 959 CD1 LEU A 65 6.242 2.145 2.739 1.00 0.67 C ATOM 960 CD2 LEU A 65 4.160 3.053 1.696 1.00 0.70 C ATOM 0 H LEU A 65 8.489 2.498 1.501 1.00 0.39 H new ATOM 0 HA LEU A 65 6.969 1.071 -0.530 1.00 0.41 H new ATOM 0 HB2 LEU A 65 6.710 3.825 0.731 1.00 0.51 H new ATOM 0 HB3 LEU A 65 5.602 3.190 -0.469 1.00 0.51 H new ATOM 0 HG LEU A 65 5.163 1.255 1.133 1.00 0.49 H new ATOM 0 HD11 LEU A 65 5.629 1.683 3.513 1.00 0.67 H new ATOM 0 HD12 LEU A 65 7.125 1.531 2.561 1.00 0.67 H new ATOM 0 HD13 LEU A 65 6.551 3.138 3.065 1.00 0.67 H new ATOM 0 HD21 LEU A 65 3.581 2.579 2.488 1.00 0.70 H new ATOM 0 HD22 LEU A 65 4.415 4.071 1.992 1.00 0.70 H new ATOM 0 HD23 LEU A 65 3.569 3.079 0.780 1.00 0.70 H new ATOM 971 N ALA A 66 9.114 3.396 -1.245 1.00 0.46 N ATOM 972 CA ALA A 66 9.793 4.087 -2.334 1.00 0.52 C ATOM 973 C ALA A 66 10.047 3.155 -3.514 1.00 0.50 C ATOM 974 O ALA A 66 9.592 3.412 -4.629 1.00 0.66 O ATOM 975 CB ALA A 66 11.102 4.686 -1.842 1.00 0.60 C ATOM 0 H ALA A 66 9.565 3.498 -0.336 1.00 0.46 H new ATOM 0 HA ALA A 66 9.141 4.890 -2.679 1.00 0.52 H new ATOM 0 HB1 ALA A 66 11.599 5.199 -2.665 1.00 0.60 H new ATOM 0 HB2 ALA A 66 10.899 5.397 -1.041 1.00 0.60 H new ATOM 0 HB3 ALA A 66 11.747 3.892 -1.467 1.00 0.60 H new ATOM 981 N LEU A 67 10.772 2.069 -3.264 1.00 0.37 N ATOM 982 CA LEU A 67 11.087 1.104 -4.310 1.00 0.35 C ATOM 983 C LEU A 67 9.822 0.618 -5.011 1.00 0.31 C ATOM 984 O LEU A 67 9.674 0.775 -6.223 1.00 0.30 O ATOM 985 CB LEU A 67 11.848 -0.087 -3.728 1.00 0.38 C ATOM 986 CG LEU A 67 13.248 0.233 -3.203 1.00 0.43 C ATOM 987 CD1 LEU A 67 13.928 -1.030 -2.701 1.00 0.48 C ATOM 988 CD2 LEU A 67 14.081 0.898 -4.289 1.00 0.47 C ATOM 0 H LEU A 67 11.152 1.836 -2.347 1.00 0.37 H new ATOM 0 HA LEU A 67 11.717 1.605 -5.045 1.00 0.35 H new ATOM 0 HB2 LEU A 67 11.260 -0.512 -2.915 1.00 0.38 H new ATOM 0 HB3 LEU A 67 11.932 -0.856 -4.496 1.00 0.38 H new ATOM 0 HG LEU A 67 13.157 0.927 -2.367 1.00 0.43 H new ATOM 0 HD11 LEU A 67 14.923 -0.785 -2.331 1.00 0.48 H new ATOM 0 HD12 LEU A 67 13.338 -1.465 -1.894 1.00 0.48 H new ATOM 0 HD13 LEU A 67 14.011 -1.748 -3.517 1.00 0.48 H new ATOM 0 HD21 LEU A 67 15.075 1.120 -3.901 1.00 0.47 H new ATOM 0 HD22 LEU A 67 14.167 0.227 -5.144 1.00 0.47 H new ATOM 0 HD23 LEU A 67 13.599 1.824 -4.602 1.00 0.47 H new ATOM 999 N ILE A 68 8.912 0.029 -4.242 1.00 0.31 N ATOM 1000 CA ILE A 68 7.664 -0.484 -4.793 1.00 0.30 C ATOM 1001 C ILE A 68 6.780 0.642 -5.314 1.00 0.30 C ATOM 1002 O ILE A 68 6.846 1.772 -4.831 1.00 0.37 O ATOM 1003 CB ILE A 68 6.876 -1.291 -3.744 1.00 0.34 C ATOM 1004 CG1 ILE A 68 6.508 -0.400 -2.556 1.00 0.38 C ATOM 1005 CG2 ILE A 68 7.684 -2.494 -3.281 1.00 0.38 C ATOM 1006 CD1 ILE A 68 5.689 -1.109 -1.499 1.00 0.43 C ATOM 0 H ILE A 68 9.016 -0.105 -3.236 1.00 0.31 H new ATOM 0 HA ILE A 68 7.936 -1.139 -5.621 1.00 0.30 H new ATOM 0 HB ILE A 68 5.956 -1.653 -4.203 1.00 0.34 H new ATOM 0 HG12 ILE A 68 7.422 -0.019 -2.101 1.00 0.38 H new ATOM 0 HG13 ILE A 68 5.949 0.463 -2.919 1.00 0.38 H new ATOM 0 HG21 ILE A 68 7.112 -3.053 -2.540 1.00 0.38 H new ATOM 0 HG22 ILE A 68 7.900 -3.138 -4.134 1.00 0.38 H new ATOM 0 HG23 ILE A 68 8.620 -2.155 -2.837 1.00 0.38 H new ATOM 0 HD11 ILE A 68 5.465 -0.417 -0.687 1.00 0.43 H new ATOM 0 HD12 ILE A 68 4.758 -1.466 -1.939 1.00 0.43 H new ATOM 0 HD13 ILE A 68 6.254 -1.956 -1.108 1.00 0.43 H new ATOM 1017 N GLU A 69 5.952 0.325 -6.306 1.00 0.29 N ATOM 1018 CA GLU A 69 5.048 1.308 -6.890 1.00 0.32 C ATOM 1019 C GLU A 69 3.666 1.214 -6.248 1.00 0.31 C ATOM 1020 O GLU A 69 3.142 0.120 -6.043 1.00 0.37 O ATOM 1021 CB GLU A 69 4.935 1.094 -8.401 1.00 0.34 C ATOM 1022 CG GLU A 69 4.231 2.230 -9.122 1.00 0.44 C ATOM 1023 CD GLU A 69 4.945 3.558 -8.955 1.00 1.30 C ATOM 1024 OE1 GLU A 69 5.841 3.857 -9.773 1.00 1.26 O ATOM 1025 OE2 GLU A 69 4.608 4.298 -8.007 1.00 2.29 O ATOM 0 H GLU A 69 5.889 -0.605 -6.721 1.00 0.29 H new ATOM 0 HA GLU A 69 5.455 2.301 -6.701 1.00 0.32 H new ATOM 0 HB2 GLU A 69 5.934 0.973 -8.819 1.00 0.34 H new ATOM 0 HB3 GLU A 69 4.396 0.165 -8.589 1.00 0.34 H new ATOM 0 HG2 GLU A 69 4.158 1.992 -10.183 1.00 0.44 H new ATOM 0 HG3 GLU A 69 3.212 2.319 -8.744 1.00 0.44 H new ATOM 1030 N LEU A 70 3.082 2.366 -5.931 1.00 0.32 N ATOM 1031 CA LEU A 70 1.762 2.403 -5.309 1.00 0.33 C ATOM 1032 C LEU A 70 0.717 2.948 -6.277 1.00 0.33 C ATOM 1033 O LEU A 70 0.975 3.896 -7.016 1.00 0.45 O ATOM 1034 CB LEU A 70 1.795 3.263 -4.043 1.00 0.38 C ATOM 1035 CG LEU A 70 2.726 2.762 -2.937 1.00 0.95 C ATOM 1036 CD1 LEU A 70 2.414 1.315 -2.591 1.00 1.25 C ATOM 1037 CD2 LEU A 70 4.182 2.913 -3.352 1.00 1.85 C ATOM 0 H LEU A 70 3.500 3.282 -6.094 1.00 0.32 H new ATOM 0 HA LEU A 70 1.487 1.383 -5.042 1.00 0.33 H new ATOM 0 HB2 LEU A 70 2.095 4.274 -4.318 1.00 0.38 H new ATOM 0 HB3 LEU A 70 0.784 3.329 -3.642 1.00 0.38 H new ATOM 0 HG LEU A 70 2.560 3.370 -2.048 1.00 0.95 H new ATOM 0 HD11 LEU A 70 3.086 0.976 -1.803 1.00 1.25 H new ATOM 0 HD12 LEU A 70 1.383 1.237 -2.247 1.00 1.25 H new ATOM 0 HD13 LEU A 70 2.549 0.692 -3.475 1.00 1.25 H new ATOM 0 HD21 LEU A 70 4.828 2.551 -2.552 1.00 1.85 H new ATOM 0 HD22 LEU A 70 4.365 2.333 -4.256 1.00 1.85 H new ATOM 0 HD23 LEU A 70 4.398 3.964 -3.546 1.00 1.85 H new ATOM 1048 N GLU A 71 -0.466 2.341 -6.264 1.00 0.35 N ATOM 1049 CA GLU A 71 -1.552 2.766 -7.140 1.00 0.38 C ATOM 1050 C GLU A 71 -2.851 2.920 -6.357 1.00 0.37 C ATOM 1051 O GLU A 71 -3.365 1.955 -5.791 1.00 0.52 O ATOM 1052 CB GLU A 71 -1.741 1.758 -8.277 1.00 0.47 C ATOM 1053 CG GLU A 71 -2.863 2.126 -9.235 1.00 0.54 C ATOM 1054 CD GLU A 71 -3.007 1.134 -10.374 1.00 1.31 C ATOM 1055 OE1 GLU A 71 -3.718 0.122 -10.194 1.00 2.24 O ATOM 1056 OE2 GLU A 71 -2.407 1.368 -11.444 1.00 1.26 O ATOM 0 H GLU A 71 -0.697 1.554 -5.657 1.00 0.35 H new ATOM 0 HA GLU A 71 -1.288 3.735 -7.564 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -0.809 1.675 -8.836 1.00 0.47 H new ATOM 0 HB3 GLU A 71 -1.946 0.776 -7.851 1.00 0.47 H new ATOM 0 HG2 GLU A 71 -3.802 2.180 -8.685 1.00 0.54 H new ATOM 0 HG3 GLU A 71 -2.675 3.119 -9.644 1.00 0.54 H new ATOM 1061 N ALA A 72 -3.379 4.140 -6.330 1.00 0.45 N ATOM 1062 CA ALA A 72 -4.621 4.419 -5.619 1.00 0.52 C ATOM 1063 C ALA A 72 -5.734 3.482 -6.072 1.00 0.44 C ATOM 1064 O ALA A 72 -5.773 3.060 -7.228 1.00 0.53 O ATOM 1065 CB ALA A 72 -5.033 5.869 -5.824 1.00 0.76 C ATOM 0 H ALA A 72 -2.966 4.950 -6.792 1.00 0.45 H new ATOM 0 HA ALA A 72 -4.448 4.249 -4.556 1.00 0.52 H new ATOM 0 HB1 ALA A 72 -5.962 6.063 -5.287 1.00 0.76 H new ATOM 0 HB2 ALA A 72 -4.251 6.527 -5.445 1.00 0.76 H new ATOM 0 HB3 ALA A 72 -5.182 6.058 -6.887 1.00 0.76 H new ATOM 1071 N VAL A 73 -6.639 3.158 -5.153 1.00 0.58 N ATOM 1072 CA VAL A 73 -7.753 2.269 -5.459 1.00 0.64 C ATOM 1073 C VAL A 73 -8.779 2.960 -6.351 1.00 0.83 C ATOM 1074 O VAL A 73 -8.583 4.102 -6.767 1.00 0.99 O ATOM 1075 CB VAL A 73 -8.451 1.782 -4.175 1.00 0.78 C ATOM 1076 CG1 VAL A 73 -7.466 1.051 -3.277 1.00 1.01 C ATOM 1077 CG2 VAL A 73 -9.090 2.949 -3.439 1.00 1.16 C ATOM 0 H VAL A 73 -6.622 3.498 -4.191 1.00 0.58 H new ATOM 0 HA VAL A 73 -7.337 1.410 -5.986 1.00 0.64 H new ATOM 0 HB VAL A 73 -9.240 1.084 -4.455 1.00 0.78 H new ATOM 0 HG11 VAL A 73 -7.977 0.714 -2.375 1.00 1.01 H new ATOM 0 HG12 VAL A 73 -7.060 0.189 -3.807 1.00 1.01 H new ATOM 0 HG13 VAL A 73 -6.654 1.724 -3.004 1.00 1.01 H new ATOM 0 HG21 VAL A 73 -9.578 2.585 -2.535 1.00 1.16 H new ATOM 0 HG22 VAL A 73 -8.322 3.674 -3.170 1.00 1.16 H new ATOM 0 HG23 VAL A 73 -9.829 3.425 -4.084 1.00 1.16 H new ATOM 1087 N ALA A 74 -9.869 2.260 -6.642 1.00 0.99 N ATOM 1088 CA ALA A 74 -10.924 2.808 -7.486 1.00 1.25 C ATOM 1089 C ALA A 74 -12.297 2.326 -7.034 1.00 1.66 C ATOM 1090 O ALA A 74 -12.588 1.129 -7.068 1.00 2.28 O ATOM 1091 CB ALA A 74 -10.683 2.432 -8.940 1.00 1.57 C ATOM 0 H ALA A 74 -10.045 1.313 -6.307 1.00 0.99 H new ATOM 0 HA ALA A 74 -10.902 3.894 -7.393 1.00 1.25 H new ATOM 0 HB1 ALA A 74 -11.478 2.847 -9.560 1.00 1.57 H new ATOM 0 HB2 ALA A 74 -9.723 2.832 -9.265 1.00 1.57 H new ATOM 0 HB3 ALA A 74 -10.676 1.347 -9.039 1.00 1.57 H new ATOM 1097 N GLN A 75 -13.139 3.263 -6.609 1.00 1.95 N ATOM 1098 CA GLN A 75 -14.484 2.932 -6.153 1.00 2.53 C ATOM 1099 C GLN A 75 -15.428 2.743 -7.336 1.00 2.88 C ATOM 1100 O GLN A 75 -15.480 3.578 -8.239 1.00 3.14 O ATOM 1101 CB GLN A 75 -15.017 4.029 -5.229 1.00 3.27 C ATOM 1102 CG GLN A 75 -15.171 5.375 -5.908 1.00 3.83 C ATOM 1103 CD GLN A 75 -15.590 6.469 -4.946 1.00 4.50 C ATOM 1104 OE1 GLN A 75 -16.779 6.706 -4.736 1.00 4.86 O ATOM 1105 NE2 GLN A 75 -14.610 7.143 -4.355 1.00 5.13 N ATOM 0 H GLN A 75 -12.913 4.257 -6.571 1.00 1.95 H new ATOM 0 HA GLN A 75 -14.433 1.995 -5.599 1.00 2.53 H new ATOM 0 HB2 GLN A 75 -15.984 3.719 -4.832 1.00 3.27 H new ATOM 0 HB3 GLN A 75 -14.343 4.136 -4.379 1.00 3.27 H new ATOM 0 HG2 GLN A 75 -14.227 5.651 -6.377 1.00 3.83 H new ATOM 0 HG3 GLN A 75 -15.911 5.294 -6.704 1.00 3.83 H new ATOM 0 HE21 GLN A 75 -13.637 6.913 -4.559 1.00 5.13 H new ATOM 0 HE22 GLN A 75 -14.830 7.891 -3.697 1.00 5.13 H new TER 1112 GLN A 75