USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 479 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Set 1.1: A 31 GLN : amide:sc= -0.393 X(o=-0.39,f=0.068) USER MOD Set 1.2: A 54 THR OG1 : rot 140:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.15) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -2.15 K(o=-2.2,f=-1.4) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.7 K(o=-1.7,f=-0.4) USER MOD Single : A 56 SER OG : rot 85:sc= 0.965 USER MOD Single : A 59 ASN : amide:sc= -1.63 K(o=-1.6,f=-0.41) USER MOD Single : A 62 ASN : amide:sc= -3.18! X(o=-3.2!,f=-3.5) USER MOD Single : A 64 GLN : amide:sc= -0.0276 X(o=-0.028,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -11.583 -12.585 -2.223 1.00 0.00 N ATOM 2 CA ASP A 2 -11.391 -11.155 -2.578 1.00 0.00 C ATOM 3 C ASP A 2 -10.552 -10.437 -1.528 1.00 0.00 C ATOM 4 O ASP A 2 -10.378 -10.935 -0.416 1.00 0.00 O ATOM 5 CB ASP A 2 -12.766 -10.494 -2.697 1.00 0.00 C ATOM 6 CG ASP A 2 -13.598 -10.658 -1.440 1.00 0.00 C ATOM 7 OD1 ASP A 2 -13.816 -9.649 -0.737 1.00 0.00 O ATOM 8 OD2 ASP A 2 -14.031 -11.795 -1.159 1.00 0.00 O ATOM 0 HA ASP A 2 -10.859 -11.089 -3.527 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.638 -9.432 -2.909 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.301 -10.926 -3.543 1.00 0.00 H new ATOM 15 N LEU A 3 -10.030 -9.267 -1.885 1.00 0.00 N ATOM 16 CA LEU A 3 -9.208 -8.496 -0.962 1.00 0.00 C ATOM 17 C LEU A 3 -9.971 -7.299 -0.405 1.00 0.00 C ATOM 18 O LEU A 3 -10.673 -6.591 -1.124 1.00 0.00 O ATOM 19 CB LEU A 3 -7.916 -8.044 -1.632 1.00 0.00 C ATOM 20 CG LEU A 3 -6.657 -8.239 -0.783 1.00 0.00 C ATOM 21 CD1 LEU A 3 -6.655 -7.278 0.396 1.00 0.00 C ATOM 22 CD2 LEU A 3 -6.561 -9.677 -0.292 1.00 0.00 C ATOM 0 H LEU A 3 -10.161 -8.836 -2.800 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.952 -9.148 -0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.796 -8.591 -2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.005 -6.989 -1.889 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.788 -8.027 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.753 -7.431 0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.679 -6.252 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.532 -7.462 1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.660 -9.797 0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.436 -9.914 0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.518 -10.351 -1.147 1.00 0.00 H new ATOM 34 N LYS A 4 -9.832 -7.109 0.896 1.00 0.00 N ATOM 35 CA LYS A 4 -10.501 -6.027 1.617 1.00 0.00 C ATOM 36 C LYS A 4 -9.517 -4.968 2.111 1.00 0.00 C ATOM 37 O LYS A 4 -8.708 -5.240 2.998 1.00 0.00 O ATOM 38 CB LYS A 4 -11.283 -6.595 2.803 1.00 0.00 C ATOM 39 CG LYS A 4 -10.473 -7.556 3.659 1.00 0.00 C ATOM 40 CD LYS A 4 -11.246 -7.988 4.895 1.00 0.00 C ATOM 41 CE LYS A 4 -11.120 -6.969 6.015 1.00 0.00 C ATOM 42 NZ LYS A 4 -12.008 -7.295 7.165 1.00 0.00 N ATOM 0 H LYS A 4 -9.250 -7.701 1.489 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.183 -5.544 0.917 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.632 -5.771 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -12.169 -7.110 2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.207 -8.434 3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.540 -7.079 3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.297 -8.121 4.640 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.876 -8.954 5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.085 -6.930 6.355 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.368 -5.978 5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.892 -6.576 7.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.998 -7.308 6.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.755 -8.229 7.545 1.00 0.00 H new ATOM 56 N CYS A 5 -9.592 -3.755 1.563 1.00 0.00 N ATOM 57 CA CYS A 5 -8.701 -2.683 2.004 1.00 0.00 C ATOM 58 C CYS A 5 -8.903 -2.440 3.498 1.00 0.00 C ATOM 59 O CYS A 5 -10.026 -2.219 3.952 1.00 0.00 O ATOM 60 CB CYS A 5 -8.975 -1.392 1.222 1.00 0.00 C ATOM 61 SG CYS A 5 -7.625 -0.185 1.285 1.00 0.00 S ATOM 0 H CYS A 5 -10.248 -3.493 0.827 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.670 -2.983 1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.172 -1.646 0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.880 -0.928 1.614 1.00 0.00 H new ATOM 66 N LYS A 6 -7.817 -2.506 4.264 1.00 0.00 N ATOM 67 CA LYS A 6 -7.895 -2.316 5.709 1.00 0.00 C ATOM 68 C LYS A 6 -7.577 -0.880 6.112 1.00 0.00 C ATOM 69 O LYS A 6 -7.187 -0.623 7.250 1.00 0.00 O ATOM 70 CB LYS A 6 -6.945 -3.279 6.423 1.00 0.00 C ATOM 71 CG LYS A 6 -7.276 -3.480 7.893 1.00 0.00 C ATOM 72 CD LYS A 6 -7.039 -4.917 8.328 1.00 0.00 C ATOM 73 CE LYS A 6 -7.602 -5.177 9.716 1.00 0.00 C ATOM 74 NZ LYS A 6 -6.881 -6.279 10.412 1.00 0.00 N ATOM 0 H LYS A 6 -6.878 -2.689 3.910 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.921 -2.527 6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.972 -4.244 5.918 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.926 -2.902 6.337 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.666 -2.810 8.499 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.317 -3.212 8.072 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.503 -5.596 7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.970 -5.129 8.322 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.534 -4.266 10.311 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.660 -5.428 9.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.296 -6.424 11.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.967 -7.155 9.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.876 -6.029 10.511 1.00 0.00 H new ATOM 88 N TRP A 7 -7.753 0.054 5.185 1.00 0.00 N ATOM 89 CA TRP A 7 -7.489 1.458 5.474 1.00 0.00 C ATOM 90 C TRP A 7 -8.686 2.085 6.184 1.00 0.00 C ATOM 91 O TRP A 7 -9.830 1.917 5.760 1.00 0.00 O ATOM 92 CB TRP A 7 -7.173 2.220 4.187 1.00 0.00 C ATOM 93 CG TRP A 7 -5.749 2.070 3.745 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.061 0.903 3.579 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.837 3.124 3.415 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.778 1.166 3.165 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.616 2.523 3.058 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.935 4.518 3.387 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.502 3.267 2.677 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.829 5.256 3.009 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.627 4.630 2.659 1.00 0.00 C ATOM 0 H TRP A 7 -8.074 -0.133 4.235 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.622 1.520 6.131 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.832 1.868 3.393 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.391 3.278 4.336 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.466 -0.084 3.748 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.063 0.466 2.969 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.858 5.010 3.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.574 2.786 2.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.893 6.334 2.983 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.781 5.235 2.369 1.00 0.00 H new ATOM 112 N LYS A 8 -8.418 2.794 7.275 1.00 0.00 N ATOM 113 CA LYS A 8 -9.475 3.431 8.056 1.00 0.00 C ATOM 114 C LYS A 8 -10.167 4.536 7.265 1.00 0.00 C ATOM 115 O LYS A 8 -11.384 4.701 7.349 1.00 0.00 O ATOM 116 CB LYS A 8 -8.901 4.004 9.353 1.00 0.00 C ATOM 117 CG LYS A 8 -9.862 3.927 10.529 1.00 0.00 C ATOM 118 CD LYS A 8 -9.878 5.223 11.325 1.00 0.00 C ATOM 119 CE LYS A 8 -11.284 5.579 11.781 1.00 0.00 C ATOM 120 NZ LYS A 8 -11.326 6.892 12.481 1.00 0.00 N ATOM 0 H LYS A 8 -7.477 2.943 7.640 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.217 2.668 8.292 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.987 3.466 9.605 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.623 5.045 9.189 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.866 3.710 10.165 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.574 3.102 11.181 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.226 5.126 12.193 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.477 6.032 10.714 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.949 5.607 10.918 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.657 4.801 12.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.302 7.097 12.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.711 6.858 13.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.994 7.639 11.838 1.00 0.00 H new ATOM 134 N GLU A 9 -9.387 5.299 6.509 1.00 0.00 N ATOM 135 CA GLU A 9 -9.932 6.397 5.718 1.00 0.00 C ATOM 136 C GLU A 9 -10.406 5.928 4.342 1.00 0.00 C ATOM 137 O GLU A 9 -10.826 6.742 3.519 1.00 0.00 O ATOM 138 CB GLU A 9 -8.881 7.498 5.557 1.00 0.00 C ATOM 139 CG GLU A 9 -9.073 8.666 6.511 1.00 0.00 C ATOM 140 CD GLU A 9 -8.347 8.468 7.827 1.00 0.00 C ATOM 141 OE1 GLU A 9 -8.903 7.788 8.715 1.00 0.00 O ATOM 142 OE2 GLU A 9 -7.223 8.993 7.971 1.00 0.00 O ATOM 0 H GLU A 9 -8.377 5.179 6.427 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.797 6.789 6.252 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.891 7.070 5.715 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.909 7.868 4.532 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.716 9.580 6.037 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.137 8.802 6.704 1.00 0.00 H new ATOM 149 N CYS A 10 -10.336 4.623 4.086 1.00 0.00 N ATOM 150 CA CYS A 10 -10.760 4.086 2.796 1.00 0.00 C ATOM 151 C CYS A 10 -12.054 3.279 2.916 1.00 0.00 C ATOM 152 O CYS A 10 -12.122 2.311 3.674 1.00 0.00 O ATOM 153 CB CYS A 10 -9.660 3.197 2.222 1.00 0.00 C ATOM 154 SG CYS A 10 -9.932 2.690 0.509 1.00 0.00 S ATOM 0 H CYS A 10 -9.994 3.925 4.747 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.948 4.929 2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.710 3.728 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.569 2.305 2.842 1.00 0.00 H new ATOM 159 N PRO A 11 -13.105 3.666 2.166 1.00 0.00 N ATOM 160 CA PRO A 11 -14.392 2.992 2.178 1.00 0.00 C ATOM 161 C PRO A 11 -14.583 2.073 0.971 1.00 0.00 C ATOM 162 O PRO A 11 -15.713 1.756 0.598 1.00 0.00 O ATOM 163 CB PRO A 11 -15.340 4.180 2.081 1.00 0.00 C ATOM 164 CG PRO A 11 -14.624 5.157 1.193 1.00 0.00 C ATOM 165 CD PRO A 11 -13.147 4.813 1.247 1.00 0.00 C ATOM 0 HA PRO A 11 -14.531 2.345 3.044 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.301 3.888 1.657 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.542 4.609 3.063 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.997 5.093 0.171 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.794 6.179 1.530 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.757 4.555 0.262 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.552 5.648 1.617 1.00 0.00 H new ATOM 173 N GLU A 12 -13.479 1.664 0.350 1.00 0.00 N ATOM 174 CA GLU A 12 -13.541 0.804 -0.829 1.00 0.00 C ATOM 175 C GLU A 12 -12.943 -0.575 -0.560 1.00 0.00 C ATOM 176 O GLU A 12 -11.953 -0.709 0.159 1.00 0.00 O ATOM 177 CB GLU A 12 -12.811 1.465 -2.000 1.00 0.00 C ATOM 178 CG GLU A 12 -13.725 2.261 -2.917 1.00 0.00 C ATOM 179 CD GLU A 12 -13.198 2.343 -4.337 1.00 0.00 C ATOM 180 OE1 GLU A 12 -12.386 1.474 -4.719 1.00 0.00 O ATOM 181 OE2 GLU A 12 -13.597 3.275 -5.065 1.00 0.00 O ATOM 0 H GLU A 12 -12.534 1.913 0.642 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.593 0.668 -1.081 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -12.038 2.126 -1.608 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.306 0.695 -2.583 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.714 1.802 -2.926 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -13.845 3.269 -2.519 1.00 0.00 H new ATOM 188 N SER A 13 -13.554 -1.595 -1.157 1.00 0.00 N ATOM 189 CA SER A 13 -13.092 -2.971 -1.005 1.00 0.00 C ATOM 190 C SER A 13 -12.600 -3.521 -2.342 1.00 0.00 C ATOM 191 O SER A 13 -12.889 -2.957 -3.398 1.00 0.00 O ATOM 192 CB SER A 13 -14.216 -3.854 -0.457 1.00 0.00 C ATOM 193 OG SER A 13 -15.485 -3.395 -0.890 1.00 0.00 O ATOM 0 H SER A 13 -14.375 -1.493 -1.754 1.00 0.00 H new ATOM 0 HA SER A 13 -12.263 -2.978 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.067 -4.883 -0.785 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.180 -3.859 0.632 1.00 0.00 H new ATOM 0 HG SER A 13 -16.185 -3.977 -0.527 1.00 0.00 H new ATOM 199 N ALA A 14 -11.852 -4.620 -2.294 1.00 0.00 N ATOM 200 CA ALA A 14 -11.319 -5.234 -3.506 1.00 0.00 C ATOM 201 C ALA A 14 -11.997 -6.572 -3.792 1.00 0.00 C ATOM 202 O ALA A 14 -12.534 -7.213 -2.889 1.00 0.00 O ATOM 203 CB ALA A 14 -9.812 -5.415 -3.384 1.00 0.00 C ATOM 0 H ALA A 14 -11.602 -5.103 -1.431 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.528 -4.569 -4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.426 -5.874 -4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.339 -4.444 -3.239 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.591 -6.057 -2.532 1.00 0.00 H new ATOM 209 N SER A 15 -11.974 -6.981 -5.058 1.00 0.00 N ATOM 210 CA SER A 15 -12.593 -8.237 -5.471 1.00 0.00 C ATOM 211 C SER A 15 -11.591 -9.390 -5.443 1.00 0.00 C ATOM 212 O SER A 15 -11.975 -10.550 -5.298 1.00 0.00 O ATOM 213 CB SER A 15 -13.187 -8.097 -6.875 1.00 0.00 C ATOM 214 OG SER A 15 -14.601 -8.014 -6.825 1.00 0.00 O ATOM 0 H SER A 15 -11.533 -6.460 -5.816 1.00 0.00 H new ATOM 0 HA SER A 15 -13.389 -8.464 -4.762 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.784 -7.206 -7.356 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.891 -8.950 -7.485 1.00 0.00 H new ATOM 0 HG SER A 15 -14.956 -7.923 -7.734 1.00 0.00 H new ATOM 220 N SER A 16 -10.309 -9.068 -5.589 1.00 0.00 N ATOM 221 CA SER A 16 -9.261 -10.085 -5.581 1.00 0.00 C ATOM 222 C SER A 16 -8.019 -9.585 -4.848 1.00 0.00 C ATOM 223 O SER A 16 -7.810 -8.380 -4.714 1.00 0.00 O ATOM 224 CB SER A 16 -8.900 -10.485 -7.014 1.00 0.00 C ATOM 225 OG SER A 16 -9.029 -11.884 -7.201 1.00 0.00 O ATOM 0 H SER A 16 -9.971 -8.114 -5.714 1.00 0.00 H new ATOM 0 HA SER A 16 -9.641 -10.959 -5.052 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.548 -9.960 -7.716 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.877 -10.178 -7.234 1.00 0.00 H new ATOM 0 HG SER A 16 -8.795 -12.114 -8.124 1.00 0.00 H new ATOM 231 N LEU A 17 -7.189 -10.521 -4.385 1.00 0.00 N ATOM 232 CA LEU A 17 -5.958 -10.174 -3.675 1.00 0.00 C ATOM 233 C LEU A 17 -5.156 -9.155 -4.475 1.00 0.00 C ATOM 234 O LEU A 17 -4.634 -8.184 -3.927 1.00 0.00 O ATOM 235 CB LEU A 17 -5.119 -11.434 -3.427 1.00 0.00 C ATOM 236 CG LEU A 17 -3.688 -11.189 -2.938 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.676 -10.884 -1.449 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.809 -12.393 -3.242 1.00 0.00 C ATOM 0 H LEU A 17 -7.347 -11.523 -4.489 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.221 -9.732 -2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.634 -12.053 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.075 -12.008 -4.353 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.287 -10.325 -3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.651 -10.713 -1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.272 -9.992 -1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.096 -11.728 -0.901 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.796 -12.202 -2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.210 -13.273 -2.738 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.791 -12.568 -4.318 1.00 0.00 H new ATOM 250 N PHE A 18 -5.080 -9.385 -5.776 1.00 0.00 N ATOM 251 CA PHE A 18 -4.363 -8.496 -6.675 1.00 0.00 C ATOM 252 C PHE A 18 -4.998 -7.109 -6.679 1.00 0.00 C ATOM 253 O PHE A 18 -4.312 -6.101 -6.847 1.00 0.00 O ATOM 254 CB PHE A 18 -4.350 -9.070 -8.093 1.00 0.00 C ATOM 255 CG PHE A 18 -3.765 -10.452 -8.175 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.394 -10.635 -8.248 1.00 0.00 C ATOM 257 CD2 PHE A 18 -4.588 -11.567 -8.177 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.853 -11.904 -8.323 1.00 0.00 C ATOM 259 CE2 PHE A 18 -4.052 -12.839 -8.251 1.00 0.00 C ATOM 260 CZ PHE A 18 -2.683 -13.008 -8.324 1.00 0.00 C ATOM 0 H PHE A 18 -5.510 -10.187 -6.236 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.336 -8.408 -6.321 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.370 -9.092 -8.477 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.780 -8.404 -8.741 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.740 -9.775 -8.246 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.659 -11.441 -8.120 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.782 -12.033 -8.381 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.703 -13.700 -8.252 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.263 -14.001 -8.382 1.00 0.00 H new ATOM 270 N ASP A 19 -6.319 -7.069 -6.521 1.00 0.00 N ATOM 271 CA ASP A 19 -7.049 -5.807 -6.537 1.00 0.00 C ATOM 272 C ASP A 19 -6.556 -4.847 -5.455 1.00 0.00 C ATOM 273 O ASP A 19 -6.351 -3.666 -5.733 1.00 0.00 O ATOM 274 CB ASP A 19 -8.547 -6.064 -6.364 1.00 0.00 C ATOM 275 CG ASP A 19 -9.379 -4.816 -6.584 1.00 0.00 C ATOM 276 OD1 ASP A 19 -8.981 -3.741 -6.086 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.429 -4.912 -7.253 1.00 0.00 O ATOM 0 H ASP A 19 -6.903 -7.894 -6.381 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.868 -5.336 -7.503 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.863 -6.836 -7.065 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.733 -6.449 -5.361 1.00 0.00 H new ATOM 282 N LEU A 20 -6.351 -5.334 -4.228 1.00 0.00 N ATOM 283 CA LEU A 20 -5.870 -4.460 -3.165 1.00 0.00 C ATOM 284 C LEU A 20 -4.486 -3.913 -3.497 1.00 0.00 C ATOM 285 O LEU A 20 -4.216 -2.732 -3.299 1.00 0.00 O ATOM 286 CB LEU A 20 -5.827 -5.192 -1.825 1.00 0.00 C ATOM 287 CG LEU A 20 -6.319 -4.367 -0.637 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.524 -3.077 -0.519 1.00 0.00 C ATOM 289 CD2 LEU A 20 -7.802 -4.066 -0.782 1.00 0.00 C ATOM 0 H LEU A 20 -6.507 -6.304 -3.954 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.570 -3.628 -3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.432 -6.096 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.802 -5.510 -1.631 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.170 -4.947 0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.888 -2.502 0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.469 -3.311 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.644 -2.491 -1.430 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.139 -3.478 0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.971 -3.503 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.361 -5.001 -0.821 1.00 0.00 H new ATOM 301 N GLN A 21 -3.611 -4.777 -3.999 1.00 0.00 N ATOM 302 CA GLN A 21 -2.255 -4.369 -4.350 1.00 0.00 C ATOM 303 C GLN A 21 -2.270 -3.235 -5.370 1.00 0.00 C ATOM 304 O GLN A 21 -1.580 -2.229 -5.204 1.00 0.00 O ATOM 305 CB GLN A 21 -1.471 -5.557 -4.909 1.00 0.00 C ATOM 306 CG GLN A 21 0.023 -5.479 -4.651 1.00 0.00 C ATOM 307 CD GLN A 21 0.705 -6.828 -4.766 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.666 -6.989 -5.518 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.209 -7.808 -4.019 1.00 0.00 N ATOM 0 H GLN A 21 -3.815 -5.761 -4.172 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.768 -4.011 -3.443 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.859 -6.476 -4.470 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.642 -5.621 -5.984 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.475 -4.786 -5.360 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.195 -5.073 -3.654 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.589 -7.630 -3.409 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.626 -8.738 -4.055 1.00 0.00 H new ATOM 318 N ARG A 22 -3.062 -3.402 -6.423 1.00 0.00 N ATOM 319 CA ARG A 22 -3.165 -2.389 -7.466 1.00 0.00 C ATOM 320 C ARG A 22 -3.933 -1.173 -6.961 1.00 0.00 C ATOM 321 O ARG A 22 -3.613 -0.035 -7.304 1.00 0.00 O ATOM 322 CB ARG A 22 -3.855 -2.967 -8.703 1.00 0.00 C ATOM 323 CG ARG A 22 -3.563 -2.195 -9.979 1.00 0.00 C ATOM 324 CD ARG A 22 -4.759 -2.195 -10.918 1.00 0.00 C ATOM 325 NE ARG A 22 -4.753 -1.038 -11.812 1.00 0.00 N ATOM 326 CZ ARG A 22 -5.822 -0.613 -12.482 1.00 0.00 C ATOM 327 NH1 ARG A 22 -6.984 -1.244 -12.364 1.00 0.00 N ATOM 328 NH2 ARG A 22 -5.729 0.446 -13.275 1.00 0.00 N ATOM 0 H ARG A 22 -3.641 -4.228 -6.577 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.157 -2.075 -7.738 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.540 -4.002 -8.834 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.932 -2.981 -8.535 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.294 -1.168 -9.731 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.703 -2.636 -10.483 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.755 -3.110 -11.510 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.679 -2.197 -10.333 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.878 -0.526 -11.929 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.062 -2.060 -11.757 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.799 -0.913 -12.880 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.839 0.934 -13.371 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.548 0.772 -13.789 1.00 0.00 H new ATOM 342 N HIS A 23 -4.950 -1.424 -6.143 1.00 0.00 N ATOM 343 CA HIS A 23 -5.767 -0.353 -5.588 1.00 0.00 C ATOM 344 C HIS A 23 -4.971 0.474 -4.580 1.00 0.00 C ATOM 345 O HIS A 23 -4.984 1.701 -4.627 1.00 0.00 O ATOM 346 CB HIS A 23 -7.024 -0.943 -4.930 1.00 0.00 C ATOM 347 CG HIS A 23 -7.618 -0.093 -3.847 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.767 0.653 -4.014 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.219 0.117 -2.571 1.00 0.00 C ATOM 350 CE1 HIS A 23 -9.047 1.285 -2.887 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.123 0.975 -1.996 1.00 0.00 N ATOM 0 H HIS A 23 -5.228 -2.361 -5.850 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.070 0.310 -6.399 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.778 -1.107 -5.700 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.776 -1.919 -4.513 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.315 0.708 -4.873 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.350 -0.311 -2.094 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.888 1.943 -2.723 1.00 0.00 H new ATOM 359 N LEU A 24 -4.282 -0.202 -3.669 1.00 0.00 N ATOM 360 CA LEU A 24 -3.492 0.483 -2.654 1.00 0.00 C ATOM 361 C LEU A 24 -2.278 1.170 -3.261 1.00 0.00 C ATOM 362 O LEU A 24 -2.008 2.338 -2.982 1.00 0.00 O ATOM 363 CB LEU A 24 -3.051 -0.494 -1.559 1.00 0.00 C ATOM 364 CG LEU A 24 -3.466 -0.102 -0.140 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.431 -1.309 0.784 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.571 1.010 0.392 1.00 0.00 C ATOM 0 H LEU A 24 -4.254 -1.220 -3.612 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.127 1.249 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.463 -1.478 -1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.966 -0.587 -1.592 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.490 0.270 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.730 -1.007 1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.118 -2.070 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.420 -1.716 0.813 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.882 1.275 1.403 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.536 0.668 0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.654 1.884 -0.254 1.00 0.00 H new ATOM 378 N LEU A 25 -1.543 0.440 -4.082 1.00 0.00 N ATOM 379 CA LEU A 25 -0.351 0.981 -4.713 1.00 0.00 C ATOM 380 C LEU A 25 -0.692 2.148 -5.638 1.00 0.00 C ATOM 381 O LEU A 25 -0.022 3.178 -5.620 1.00 0.00 O ATOM 382 CB LEU A 25 0.342 -0.131 -5.508 1.00 0.00 C ATOM 383 CG LEU A 25 1.810 0.100 -5.877 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.152 -0.702 -7.119 1.00 0.00 C ATOM 385 CD2 LEU A 25 2.108 1.577 -6.103 1.00 0.00 C ATOM 0 H LEU A 25 -1.750 -0.528 -4.327 1.00 0.00 H new ATOM 0 HA LEU A 25 0.315 1.357 -3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.277 -1.053 -4.930 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.219 -0.291 -6.429 1.00 0.00 H new ATOM 0 HG LEU A 25 2.428 -0.233 -5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.197 -0.538 -7.382 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.989 -1.762 -6.924 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.516 -0.383 -7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.159 1.700 -6.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.487 1.953 -6.916 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.891 2.135 -5.192 1.00 0.00 H new ATOM 397 N LYS A 26 -1.727 1.983 -6.453 1.00 0.00 N ATOM 398 CA LYS A 26 -2.130 3.032 -7.385 1.00 0.00 C ATOM 399 C LYS A 26 -2.936 4.143 -6.711 1.00 0.00 C ATOM 400 O LYS A 26 -2.750 5.323 -7.011 1.00 0.00 O ATOM 401 CB LYS A 26 -2.945 2.428 -8.530 1.00 0.00 C ATOM 402 CG LYS A 26 -2.923 3.265 -9.798 1.00 0.00 C ATOM 403 CD LYS A 26 -1.708 2.946 -10.655 1.00 0.00 C ATOM 404 CE LYS A 26 -0.471 3.680 -10.164 1.00 0.00 C ATOM 405 NZ LYS A 26 0.384 4.144 -11.292 1.00 0.00 N ATOM 0 H LYS A 26 -2.300 1.140 -6.489 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.216 3.483 -7.771 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.560 1.433 -8.754 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.978 2.304 -8.204 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.832 3.083 -10.371 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.918 4.323 -9.537 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.524 1.872 -10.642 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.909 3.222 -11.690 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.773 4.536 -9.561 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.108 3.022 -9.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.217 4.640 -10.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.693 3.325 -11.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.160 4.792 -11.896 1.00 0.00 H new ATOM 419 N ASP A 27 -3.857 3.762 -5.830 1.00 0.00 N ATOM 420 CA ASP A 27 -4.719 4.738 -5.153 1.00 0.00 C ATOM 421 C ASP A 27 -4.081 5.360 -3.911 1.00 0.00 C ATOM 422 O ASP A 27 -4.156 6.573 -3.714 1.00 0.00 O ATOM 423 CB ASP A 27 -6.052 4.093 -4.772 1.00 0.00 C ATOM 424 CG ASP A 27 -7.195 5.090 -4.766 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.061 6.143 -4.109 1.00 0.00 O ATOM 426 OD2 ASP A 27 -8.225 4.816 -5.418 1.00 0.00 O ATOM 0 H ASP A 27 -4.028 2.792 -5.566 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.877 5.546 -5.867 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.278 3.290 -5.473 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.964 3.639 -3.785 1.00 0.00 H new ATOM 431 N HIS A 28 -3.485 4.534 -3.058 1.00 0.00 N ATOM 432 CA HIS A 28 -2.879 5.030 -1.823 1.00 0.00 C ATOM 433 C HIS A 28 -1.405 5.393 -2.003 1.00 0.00 C ATOM 434 O HIS A 28 -0.727 5.737 -1.036 1.00 0.00 O ATOM 435 CB HIS A 28 -3.034 4.000 -0.699 1.00 0.00 C ATOM 436 CG HIS A 28 -4.460 3.726 -0.319 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.221 4.589 0.444 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.261 2.667 -0.590 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.424 4.069 0.625 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.471 2.903 0.007 1.00 0.00 N ATOM 0 H HIS A 28 -3.408 3.526 -3.195 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.409 5.944 -1.553 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.564 3.066 -1.008 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.495 4.352 0.180 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.905 5.487 0.811 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.994 1.796 -1.170 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.230 4.521 1.183 1.00 0.00 H new ATOM 448 N VAL A 29 -0.909 5.325 -3.235 1.00 0.00 N ATOM 449 CA VAL A 29 0.484 5.661 -3.507 1.00 0.00 C ATOM 450 C VAL A 29 0.652 6.199 -4.923 1.00 0.00 C ATOM 451 O VAL A 29 0.816 5.441 -5.878 1.00 0.00 O ATOM 452 CB VAL A 29 1.413 4.447 -3.286 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.770 4.656 -3.949 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.581 4.190 -1.799 1.00 0.00 C ATOM 0 H VAL A 29 -1.446 5.043 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 29 0.770 6.441 -2.802 1.00 0.00 H new ATOM 0 HB VAL A 29 0.951 3.575 -3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.399 3.783 -3.774 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.633 4.796 -5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.249 5.539 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.237 3.333 -1.650 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.019 5.069 -1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.608 3.984 -1.353 1.00 0.00 H new ATOM 464 N SER A 30 0.611 7.519 -5.043 1.00 0.00 N ATOM 465 CA SER A 30 0.758 8.179 -6.330 1.00 0.00 C ATOM 466 C SER A 30 2.152 7.952 -6.906 1.00 0.00 C ATOM 467 O SER A 30 2.322 7.829 -8.119 1.00 0.00 O ATOM 468 CB SER A 30 0.494 9.674 -6.175 1.00 0.00 C ATOM 469 OG SER A 30 0.385 10.310 -7.436 1.00 0.00 O ATOM 0 H SER A 30 0.476 8.156 -4.258 1.00 0.00 H new ATOM 0 HA SER A 30 0.032 7.751 -7.021 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.424 9.827 -5.608 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.302 10.131 -5.603 1.00 0.00 H new ATOM 0 HG SER A 30 0.214 11.266 -7.306 1.00 0.00 H new ATOM 475 N GLN A 31 3.149 7.898 -6.028 1.00 0.00 N ATOM 476 CA GLN A 31 4.529 7.686 -6.450 1.00 0.00 C ATOM 477 C GLN A 31 4.997 8.818 -7.360 1.00 0.00 C ATOM 478 O GLN A 31 5.201 8.623 -8.559 1.00 0.00 O ATOM 479 CB GLN A 31 4.665 6.343 -7.170 1.00 0.00 C ATOM 480 CG GLN A 31 6.090 6.019 -7.590 1.00 0.00 C ATOM 481 CD GLN A 31 6.156 4.908 -8.620 1.00 0.00 C ATOM 482 OE1 GLN A 31 6.231 5.163 -9.822 1.00 0.00 O ATOM 483 NE2 GLN A 31 6.129 3.665 -8.152 1.00 0.00 N ATOM 0 H GLN A 31 3.027 7.998 -5.020 1.00 0.00 H new ATOM 0 HA GLN A 31 5.159 7.675 -5.560 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.299 5.551 -6.517 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.027 6.348 -8.054 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.557 6.915 -7.997 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.667 5.730 -6.712 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.066 3.500 -7.147 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.171 2.876 -8.797 1.00 0.00 H new ATOM 492 N ASP A 32 5.164 10.003 -6.781 1.00 0.00 N ATOM 493 CA ASP A 32 5.607 11.169 -7.538 1.00 0.00 C ATOM 494 C ASP A 32 7.079 11.046 -7.920 1.00 0.00 C ATOM 495 O ASP A 32 7.520 11.618 -8.917 1.00 0.00 O ATOM 496 CB ASP A 32 5.386 12.444 -6.723 1.00 0.00 C ATOM 497 CG ASP A 32 5.249 13.673 -7.601 1.00 0.00 C ATOM 498 OD1 ASP A 32 4.407 14.539 -7.282 1.00 0.00 O ATOM 499 OD2 ASP A 32 5.984 13.770 -8.606 1.00 0.00 O ATOM 0 H ASP A 32 4.999 10.181 -5.790 1.00 0.00 H new ATOM 0 HA ASP A 32 5.017 11.222 -8.453 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.488 12.333 -6.115 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.221 12.582 -6.036 1.00 0.00 H new ATOM 504 N PHE A 33 7.836 10.299 -7.121 1.00 0.00 N ATOM 505 CA PHE A 33 9.260 10.104 -7.376 1.00 0.00 C ATOM 506 C PHE A 33 10.020 11.419 -7.239 1.00 0.00 C ATOM 507 O PHE A 33 11.002 11.657 -7.943 1.00 0.00 O ATOM 508 CB PHE A 33 9.476 9.518 -8.773 1.00 0.00 C ATOM 509 CG PHE A 33 10.545 8.463 -8.824 1.00 0.00 C ATOM 510 CD1 PHE A 33 10.470 7.344 -8.011 1.00 0.00 C ATOM 511 CD2 PHE A 33 11.624 8.592 -9.684 1.00 0.00 C ATOM 512 CE1 PHE A 33 11.452 6.372 -8.055 1.00 0.00 C ATOM 513 CE2 PHE A 33 12.608 7.623 -9.733 1.00 0.00 C ATOM 514 CZ PHE A 33 12.522 6.512 -8.917 1.00 0.00 C ATOM 0 H PHE A 33 7.487 9.819 -6.292 1.00 0.00 H new ATOM 0 HA PHE A 33 9.644 9.403 -6.635 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.538 9.091 -9.128 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.739 10.323 -9.459 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.635 7.230 -7.335 1.00 0.00 H new ATOM 0 HD2 PHE A 33 11.697 9.460 -10.323 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.383 5.504 -7.416 1.00 0.00 H new ATOM 0 HE2 PHE A 33 13.443 7.734 -10.409 1.00 0.00 H new ATOM 0 HZ PHE A 33 13.290 5.754 -8.953 1.00 0.00 H new ATOM 524 N LYS A 34 9.561 12.271 -6.328 1.00 0.00 N ATOM 525 CA LYS A 34 10.197 13.562 -6.098 1.00 0.00 C ATOM 526 C LYS A 34 11.512 13.395 -5.342 1.00 0.00 C ATOM 527 O LYS A 34 12.466 14.141 -5.564 1.00 0.00 O ATOM 528 CB LYS A 34 9.259 14.485 -5.317 1.00 0.00 C ATOM 529 CG LYS A 34 8.689 13.849 -4.060 1.00 0.00 C ATOM 530 CD LYS A 34 8.329 14.898 -3.019 1.00 0.00 C ATOM 531 CE LYS A 34 9.417 15.037 -1.966 1.00 0.00 C ATOM 532 NZ LYS A 34 8.890 14.813 -0.591 1.00 0.00 N ATOM 0 H LYS A 34 8.750 12.090 -5.737 1.00 0.00 H new ATOM 0 HA LYS A 34 10.412 14.011 -7.068 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.799 15.391 -5.043 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.437 14.788 -5.966 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.802 13.268 -4.315 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.416 13.153 -3.641 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.171 15.859 -3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.389 14.627 -2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.214 14.322 -2.171 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.858 16.032 -2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.662 14.917 0.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.147 15.511 -0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.492 13.854 -0.524 1.00 0.00 H new ATOM 546 N HIS A 35 11.554 12.413 -4.448 1.00 0.00 N ATOM 547 CA HIS A 35 12.753 12.148 -3.659 1.00 0.00 C ATOM 548 C HIS A 35 13.735 11.273 -4.436 1.00 0.00 C ATOM 549 O HIS A 35 13.332 10.326 -5.111 1.00 0.00 O ATOM 550 CB HIS A 35 12.381 11.469 -2.339 1.00 0.00 C ATOM 551 CG HIS A 35 11.460 10.300 -2.506 1.00 0.00 C ATOM 552 ND1 HIS A 35 10.184 10.266 -1.982 1.00 0.00 N ATOM 553 CD2 HIS A 35 11.634 9.118 -3.143 1.00 0.00 C ATOM 554 CE1 HIS A 35 9.615 9.114 -2.289 1.00 0.00 C ATOM 555 NE2 HIS A 35 10.473 8.400 -2.993 1.00 0.00 N ATOM 0 H HIS A 35 10.773 11.788 -4.251 1.00 0.00 H new ATOM 0 HA HIS A 35 13.235 13.102 -3.446 1.00 0.00 H new ATOM 0 HB2 HIS A 35 13.292 11.135 -1.842 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.910 12.201 -1.683 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.521 8.799 -3.671 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.617 8.808 -2.011 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.302 7.466 -3.365 1.00 0.00 H new ATOM 564 N PRO A 36 15.043 11.579 -4.352 1.00 0.00 N ATOM 565 CA PRO A 36 16.077 10.811 -5.054 1.00 0.00 C ATOM 566 C PRO A 36 16.292 9.432 -4.439 1.00 0.00 C ATOM 567 O PRO A 36 16.363 8.429 -5.150 1.00 0.00 O ATOM 568 CB PRO A 36 17.331 11.671 -4.889 1.00 0.00 C ATOM 569 CG PRO A 36 17.098 12.443 -3.637 1.00 0.00 C ATOM 570 CD PRO A 36 15.616 12.692 -3.571 1.00 0.00 C ATOM 0 HA PRO A 36 15.808 10.620 -6.093 1.00 0.00 H new ATOM 0 HB2 PRO A 36 18.227 11.055 -4.813 1.00 0.00 H new ATOM 0 HB3 PRO A 36 17.472 12.334 -5.743 1.00 0.00 H new ATOM 0 HG2 PRO A 36 17.439 11.884 -2.765 1.00 0.00 H new ATOM 0 HG3 PRO A 36 17.651 13.382 -3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 36 15.254 12.689 -2.543 1.00 0.00 H new ATOM 0 HD3 PRO A 36 15.352 13.659 -3.998 1.00 0.00 H new ATOM 578 N MET A 37 16.395 9.389 -3.115 1.00 0.00 N ATOM 579 CA MET A 37 16.602 8.133 -2.404 1.00 0.00 C ATOM 580 C MET A 37 15.946 8.173 -1.028 1.00 0.00 C ATOM 581 O MET A 37 16.593 8.484 -0.029 1.00 0.00 O ATOM 582 CB MET A 37 18.098 7.843 -2.262 1.00 0.00 C ATOM 583 CG MET A 37 18.656 6.970 -3.374 1.00 0.00 C ATOM 584 SD MET A 37 19.660 7.897 -4.551 1.00 0.00 S ATOM 585 CE MET A 37 21.255 7.862 -3.738 1.00 0.00 C ATOM 0 H MET A 37 16.338 10.210 -2.512 1.00 0.00 H new ATOM 0 HA MET A 37 16.139 7.335 -2.984 1.00 0.00 H new ATOM 0 HB2 MET A 37 18.643 8.787 -2.244 1.00 0.00 H new ATOM 0 HB3 MET A 37 18.276 7.355 -1.304 1.00 0.00 H new ATOM 0 HG2 MET A 37 19.259 6.174 -2.937 1.00 0.00 H new ATOM 0 HG3 MET A 37 17.832 6.492 -3.903 1.00 0.00 H new ATOM 0 HE1 MET A 37 21.985 8.397 -4.346 1.00 0.00 H new ATOM 0 HE2 MET A 37 21.176 8.340 -2.761 1.00 0.00 H new ATOM 0 HE3 MET A 37 21.576 6.828 -3.611 1.00 0.00 H new ATOM 595 N GLU A 38 14.657 7.854 -0.985 1.00 0.00 N ATOM 596 CA GLU A 38 13.911 7.852 0.267 1.00 0.00 C ATOM 597 C GLU A 38 13.008 6.623 0.357 1.00 0.00 C ATOM 598 O GLU A 38 12.016 6.522 -0.365 1.00 0.00 O ATOM 599 CB GLU A 38 13.072 9.127 0.386 1.00 0.00 C ATOM 600 CG GLU A 38 13.693 10.182 1.285 1.00 0.00 C ATOM 601 CD GLU A 38 13.573 9.838 2.757 1.00 0.00 C ATOM 602 OE1 GLU A 38 13.519 10.773 3.583 1.00 0.00 O ATOM 603 OE2 GLU A 38 13.534 8.633 3.083 1.00 0.00 O ATOM 0 H GLU A 38 14.107 7.593 -1.804 1.00 0.00 H new ATOM 0 HA GLU A 38 14.625 7.818 1.090 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.925 9.549 -0.608 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.086 8.868 0.771 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.746 10.299 1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.211 11.142 1.099 1.00 0.00 H new ATOM 610 N PRO A 39 13.336 5.666 1.245 1.00 0.00 N ATOM 611 CA PRO A 39 12.540 4.446 1.413 1.00 0.00 C ATOM 612 C PRO A 39 11.081 4.751 1.729 1.00 0.00 C ATOM 613 O PRO A 39 10.775 5.728 2.414 1.00 0.00 O ATOM 614 CB PRO A 39 13.205 3.739 2.597 1.00 0.00 C ATOM 615 CG PRO A 39 14.594 4.275 2.633 1.00 0.00 C ATOM 616 CD PRO A 39 14.499 5.695 2.150 1.00 0.00 C ATOM 0 HA PRO A 39 12.519 3.847 0.503 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.677 3.946 3.528 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.202 2.657 2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 39 15.003 4.232 3.642 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.256 3.689 1.995 1.00 0.00 H new ATOM 0 HD2 PRO A 39 14.350 6.392 2.975 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.406 6.005 1.631 1.00 0.00 H new ATOM 624 N LEU A 40 10.184 3.911 1.226 1.00 0.00 N ATOM 625 CA LEU A 40 8.757 4.094 1.455 1.00 0.00 C ATOM 626 C LEU A 40 8.302 3.323 2.693 1.00 0.00 C ATOM 627 O LEU A 40 8.750 2.205 2.942 1.00 0.00 O ATOM 628 CB LEU A 40 7.964 3.649 0.226 1.00 0.00 C ATOM 629 CG LEU A 40 6.846 4.603 -0.203 1.00 0.00 C ATOM 630 CD1 LEU A 40 6.092 4.041 -1.398 1.00 0.00 C ATOM 631 CD2 LEU A 40 5.895 4.867 0.955 1.00 0.00 C ATOM 0 H LEU A 40 10.420 3.098 0.658 1.00 0.00 H new ATOM 0 HA LEU A 40 8.569 5.154 1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.655 3.524 -0.608 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.528 2.670 0.428 1.00 0.00 H new ATOM 0 HG LEU A 40 7.298 5.550 -0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.302 4.733 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.781 3.907 -2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.653 3.080 -1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.107 5.547 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.451 3.927 1.283 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.445 5.316 1.782 1.00 0.00 H new ATOM 643 N ALA A 41 7.421 3.942 3.470 1.00 0.00 N ATOM 644 CA ALA A 41 6.907 3.338 4.695 1.00 0.00 C ATOM 645 C ALA A 41 5.413 3.046 4.594 1.00 0.00 C ATOM 646 O ALA A 41 4.689 3.722 3.862 1.00 0.00 O ATOM 647 CB ALA A 41 7.189 4.241 5.886 1.00 0.00 C ATOM 0 H ALA A 41 7.045 4.869 3.272 1.00 0.00 H new ATOM 0 HA ALA A 41 7.421 2.388 4.838 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.800 3.779 6.793 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.265 4.387 5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.704 5.205 5.734 1.00 0.00 H new ATOM 653 N CYS A 42 4.954 2.039 5.337 1.00 0.00 N ATOM 654 CA CYS A 42 3.542 1.671 5.328 1.00 0.00 C ATOM 655 C CYS A 42 2.705 2.851 5.801 1.00 0.00 C ATOM 656 O CYS A 42 3.122 3.609 6.676 1.00 0.00 O ATOM 657 CB CYS A 42 3.286 0.464 6.235 1.00 0.00 C ATOM 658 SG CYS A 42 1.993 -0.658 5.637 1.00 0.00 S ATOM 0 H CYS A 42 5.537 1.468 5.949 1.00 0.00 H new ATOM 0 HA CYS A 42 3.261 1.403 4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.214 -0.096 6.345 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.010 0.822 7.227 1.00 0.00 H new ATOM 663 N ASN A 43 1.543 3.022 5.191 1.00 0.00 N ATOM 664 CA ASN A 43 0.669 4.137 5.522 1.00 0.00 C ATOM 665 C ASN A 43 -0.552 3.691 6.318 1.00 0.00 C ATOM 666 O ASN A 43 -1.639 4.248 6.166 1.00 0.00 O ATOM 667 CB ASN A 43 0.246 4.843 4.235 1.00 0.00 C ATOM 668 CG ASN A 43 1.443 5.210 3.377 1.00 0.00 C ATOM 669 OD1 ASN A 43 1.776 6.386 3.229 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.101 4.202 2.805 1.00 0.00 N ATOM 0 H ASN A 43 1.183 2.403 4.464 1.00 0.00 H new ATOM 0 HA ASN A 43 1.222 4.829 6.157 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.423 4.196 3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.315 5.744 4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.914 4.391 2.219 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.792 3.241 2.954 1.00 0.00 H new ATOM 677 N TRP A 44 -0.365 2.698 7.180 1.00 0.00 N ATOM 678 CA TRP A 44 -1.454 2.201 8.010 1.00 0.00 C ATOM 679 C TRP A 44 -1.444 2.889 9.372 1.00 0.00 C ATOM 680 O TRP A 44 -0.389 3.269 9.881 1.00 0.00 O ATOM 681 CB TRP A 44 -1.364 0.683 8.172 1.00 0.00 C ATOM 682 CG TRP A 44 -2.507 -0.042 7.532 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.747 -0.258 8.063 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.518 -0.643 6.233 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.524 -0.961 7.174 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.792 -1.208 6.043 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.572 -0.758 5.213 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.142 -1.878 4.873 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.920 -1.422 4.054 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.196 -1.974 3.892 1.00 0.00 C ATOM 0 H TRP A 44 0.527 2.223 7.322 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.396 2.433 7.513 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.429 0.331 7.737 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.334 0.437 9.234 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -4.069 0.075 9.039 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.489 -1.252 7.331 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.585 -0.335 5.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.125 -2.306 4.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.195 -1.517 3.259 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.438 -2.486 2.973 1.00 0.00 H new ATOM 701 N GLU A 45 -2.627 3.063 9.943 1.00 0.00 N ATOM 702 CA GLU A 45 -2.772 3.726 11.235 1.00 0.00 C ATOM 703 C GLU A 45 -1.940 3.060 12.330 1.00 0.00 C ATOM 704 O GLU A 45 -1.253 3.740 13.092 1.00 0.00 O ATOM 705 CB GLU A 45 -4.245 3.752 11.650 1.00 0.00 C ATOM 706 CG GLU A 45 -4.973 2.439 11.407 1.00 0.00 C ATOM 707 CD GLU A 45 -5.497 1.815 12.686 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.213 2.510 13.436 1.00 0.00 O ATOM 709 OE2 GLU A 45 -5.191 0.630 12.937 1.00 0.00 O ATOM 0 H GLU A 45 -3.507 2.753 9.530 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.401 4.744 11.116 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.310 4.003 12.709 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.753 4.546 11.102 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.805 2.611 10.724 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.297 1.739 10.916 1.00 0.00 H new ATOM 716 N ASP A 46 -2.023 1.736 12.431 1.00 0.00 N ATOM 717 CA ASP A 46 -1.291 1.010 13.467 1.00 0.00 C ATOM 718 C ASP A 46 -0.021 0.346 12.936 1.00 0.00 C ATOM 719 O ASP A 46 0.919 0.107 13.695 1.00 0.00 O ATOM 720 CB ASP A 46 -2.196 -0.048 14.100 1.00 0.00 C ATOM 721 CG ASP A 46 -1.954 -0.198 15.589 1.00 0.00 C ATOM 722 OD1 ASP A 46 -2.437 0.659 16.358 1.00 0.00 O ATOM 723 OD2 ASP A 46 -1.283 -1.174 15.986 1.00 0.00 O ATOM 0 H ASP A 46 -2.584 1.148 11.815 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.987 1.743 14.215 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.239 0.220 13.929 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.029 -1.007 13.609 1.00 0.00 H new ATOM 728 N CYS A 47 0.006 0.031 11.647 1.00 0.00 N ATOM 729 CA CYS A 47 1.171 -0.624 11.058 1.00 0.00 C ATOM 730 C CYS A 47 2.379 0.303 11.003 1.00 0.00 C ATOM 731 O CYS A 47 2.269 1.470 10.627 1.00 0.00 O ATOM 732 CB CYS A 47 0.858 -1.139 9.652 1.00 0.00 C ATOM 733 SG CYS A 47 2.023 -2.387 9.062 1.00 0.00 S ATOM 0 H CYS A 47 -0.756 0.215 10.994 1.00 0.00 H new ATOM 0 HA CYS A 47 1.416 -1.467 11.704 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.147 -1.560 9.644 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.857 -0.298 8.958 1.00 0.00 H new ATOM 738 N ASP A 48 3.537 -0.242 11.362 1.00 0.00 N ATOM 739 CA ASP A 48 4.786 0.511 11.340 1.00 0.00 C ATOM 740 C ASP A 48 5.748 -0.094 10.319 1.00 0.00 C ATOM 741 O ASP A 48 6.962 0.089 10.405 1.00 0.00 O ATOM 742 CB ASP A 48 5.431 0.517 12.728 1.00 0.00 C ATOM 743 CG ASP A 48 4.508 1.078 13.792 1.00 0.00 C ATOM 744 OD1 ASP A 48 3.913 0.278 14.544 1.00 0.00 O ATOM 745 OD2 ASP A 48 4.382 2.318 13.875 1.00 0.00 O ATOM 0 H ASP A 48 3.636 -1.208 11.673 1.00 0.00 H new ATOM 0 HA ASP A 48 4.565 1.539 11.053 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.716 -0.500 12.998 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.347 1.107 12.697 1.00 0.00 H new ATOM 750 N PHE A 49 5.186 -0.818 9.353 1.00 0.00 N ATOM 751 CA PHE A 49 5.970 -1.460 8.306 1.00 0.00 C ATOM 752 C PHE A 49 6.682 -0.429 7.438 1.00 0.00 C ATOM 753 O PHE A 49 6.138 0.634 7.142 1.00 0.00 O ATOM 754 CB PHE A 49 5.083 -2.355 7.437 1.00 0.00 C ATOM 755 CG PHE A 49 5.733 -2.766 6.146 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.588 -1.990 5.007 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.492 -3.922 6.072 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.185 -2.360 3.821 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.092 -4.296 4.885 1.00 0.00 C ATOM 760 CZ PHE A 49 6.937 -3.512 3.758 1.00 0.00 C ATOM 0 H PHE A 49 4.181 -0.974 9.276 1.00 0.00 H new ATOM 0 HA PHE A 49 6.725 -2.078 8.792 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.817 -3.248 8.002 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.154 -1.829 7.216 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.000 -1.085 5.049 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.616 -4.537 6.951 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.063 -1.746 2.941 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.681 -5.200 4.838 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.405 -3.802 2.829 1.00 0.00 H new ATOM 770 N LEU A 50 7.903 -0.756 7.036 1.00 0.00 N ATOM 771 CA LEU A 50 8.698 0.134 6.199 1.00 0.00 C ATOM 772 C LEU A 50 9.425 -0.650 5.109 1.00 0.00 C ATOM 773 O LEU A 50 9.913 -1.755 5.344 1.00 0.00 O ATOM 774 CB LEU A 50 9.700 0.916 7.054 1.00 0.00 C ATOM 775 CG LEU A 50 10.960 0.146 7.458 1.00 0.00 C ATOM 776 CD1 LEU A 50 12.092 0.427 6.481 1.00 0.00 C ATOM 777 CD2 LEU A 50 11.375 0.508 8.877 1.00 0.00 C ATOM 0 H LEU A 50 8.366 -1.633 7.276 1.00 0.00 H new ATOM 0 HA LEU A 50 8.024 0.841 5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.001 1.809 6.506 1.00 0.00 H new ATOM 0 HB3 LEU A 50 9.195 1.253 7.959 1.00 0.00 H new ATOM 0 HG LEU A 50 10.737 -0.920 7.428 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.980 -0.128 6.783 1.00 0.00 H new ATOM 0 HD12 LEU A 50 11.794 0.117 5.480 1.00 0.00 H new ATOM 0 HD13 LEU A 50 12.315 1.494 6.479 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.272 -0.049 9.147 1.00 0.00 H new ATOM 0 HD22 LEU A 50 11.580 1.577 8.935 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.570 0.256 9.567 1.00 0.00 H new ATOM 789 N GLY A 51 9.492 -0.069 3.915 1.00 0.00 N ATOM 790 CA GLY A 51 10.159 -0.725 2.805 1.00 0.00 C ATOM 791 C GLY A 51 11.157 0.181 2.110 1.00 0.00 C ATOM 792 O GLY A 51 11.192 1.385 2.362 1.00 0.00 O ATOM 0 H GLY A 51 9.096 0.845 3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.673 -1.615 3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.413 -1.060 2.084 1.00 0.00 H new ATOM 796 N ASP A 52 11.970 -0.400 1.233 1.00 0.00 N ATOM 797 CA ASP A 52 12.974 0.363 0.500 1.00 0.00 C ATOM 798 C ASP A 52 12.378 0.983 -0.759 1.00 0.00 C ATOM 799 O ASP A 52 12.792 2.060 -1.188 1.00 0.00 O ATOM 800 CB ASP A 52 14.156 -0.535 0.130 1.00 0.00 C ATOM 801 CG ASP A 52 15.446 0.244 -0.030 1.00 0.00 C ATOM 802 OD1 ASP A 52 16.328 0.119 0.846 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.575 0.980 -1.031 1.00 0.00 O ATOM 0 H ASP A 52 11.953 -1.396 1.013 1.00 0.00 H new ATOM 0 HA ASP A 52 13.325 1.168 1.146 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.287 -1.295 0.901 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.934 -1.059 -0.800 1.00 0.00 H new ATOM 808 N ASP A 53 11.402 0.298 -1.347 1.00 0.00 N ATOM 809 CA ASP A 53 10.750 0.784 -2.557 1.00 0.00 C ATOM 810 C ASP A 53 9.240 0.582 -2.482 1.00 0.00 C ATOM 811 O ASP A 53 8.737 -0.096 -1.586 1.00 0.00 O ATOM 812 CB ASP A 53 11.311 0.071 -3.788 1.00 0.00 C ATOM 813 CG ASP A 53 11.378 -1.433 -3.607 1.00 0.00 C ATOM 814 OD1 ASP A 53 10.606 -1.966 -2.783 1.00 0.00 O ATOM 815 OD2 ASP A 53 12.202 -2.078 -4.289 1.00 0.00 O ATOM 0 H ASP A 53 11.046 -0.595 -1.005 1.00 0.00 H new ATOM 0 HA ASP A 53 10.952 1.852 -2.642 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.689 0.302 -4.653 1.00 0.00 H new ATOM 0 HB3 ASP A 53 12.309 0.453 -4.002 1.00 0.00 H new ATOM 820 N THR A 54 8.522 1.177 -3.429 1.00 0.00 N ATOM 821 CA THR A 54 7.068 1.065 -3.472 1.00 0.00 C ATOM 822 C THR A 54 6.638 -0.390 -3.628 1.00 0.00 C ATOM 823 O THR A 54 5.614 -0.806 -3.084 1.00 0.00 O ATOM 824 CB THR A 54 6.506 1.902 -4.622 1.00 0.00 C ATOM 825 OG1 THR A 54 7.145 1.572 -5.842 1.00 0.00 O ATOM 826 CG2 THR A 54 6.664 3.392 -4.410 1.00 0.00 C ATOM 0 H THR A 54 8.923 1.742 -4.177 1.00 0.00 H new ATOM 0 HA THR A 54 6.671 1.442 -2.529 1.00 0.00 H new ATOM 0 HB THR A 54 5.442 1.667 -4.657 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.483 1.554 -6.564 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.245 3.927 -5.262 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.139 3.688 -3.502 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.722 3.636 -4.313 1.00 0.00 H new ATOM 834 N ALA A 55 7.423 -1.159 -4.374 1.00 0.00 N ATOM 835 CA ALA A 55 7.119 -2.567 -4.599 1.00 0.00 C ATOM 836 C ALA A 55 7.244 -3.367 -3.307 1.00 0.00 C ATOM 837 O ALA A 55 6.461 -4.280 -3.053 1.00 0.00 O ATOM 838 CB ALA A 55 8.032 -3.141 -5.671 1.00 0.00 C ATOM 0 H ALA A 55 8.273 -0.832 -4.833 1.00 0.00 H new ATOM 0 HA ALA A 55 6.087 -2.641 -4.943 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.793 -4.193 -5.828 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.888 -2.594 -6.603 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.070 -3.049 -5.352 1.00 0.00 H new ATOM 844 N SER A 56 8.229 -3.015 -2.489 1.00 0.00 N ATOM 845 CA SER A 56 8.446 -3.699 -1.219 1.00 0.00 C ATOM 846 C SER A 56 7.199 -3.616 -0.348 1.00 0.00 C ATOM 847 O SER A 56 6.890 -4.543 0.401 1.00 0.00 O ATOM 848 CB SER A 56 9.641 -3.092 -0.481 1.00 0.00 C ATOM 849 OG SER A 56 10.850 -3.730 -0.856 1.00 0.00 O ATOM 0 H SER A 56 8.889 -2.262 -2.681 1.00 0.00 H new ATOM 0 HA SER A 56 8.658 -4.747 -1.428 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.705 -2.026 -0.701 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.494 -3.187 0.595 1.00 0.00 H new ATOM 0 HG SER A 56 11.199 -3.315 -1.672 1.00 0.00 H new ATOM 855 N ILE A 57 6.478 -2.504 -0.458 1.00 0.00 N ATOM 856 CA ILE A 57 5.260 -2.313 0.313 1.00 0.00 C ATOM 857 C ILE A 57 4.155 -3.211 -0.218 1.00 0.00 C ATOM 858 O ILE A 57 3.465 -3.879 0.548 1.00 0.00 O ATOM 859 CB ILE A 57 4.779 -0.843 0.283 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.812 0.075 0.934 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.436 -0.701 0.985 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.464 1.542 0.821 1.00 0.00 C ATOM 0 H ILE A 57 6.717 -1.726 -1.072 1.00 0.00 H new ATOM 0 HA ILE A 57 5.490 -2.575 1.346 1.00 0.00 H new ATOM 0 HB ILE A 57 4.659 -0.549 -0.760 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.909 -0.188 1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.784 -0.097 0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.117 0.341 0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.695 -1.324 0.483 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.533 -1.018 2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.239 2.138 1.304 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.395 1.820 -0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.507 1.728 1.309 1.00 0.00 H new ATOM 874 N VAL A 58 3.994 -3.225 -1.536 1.00 0.00 N ATOM 875 CA VAL A 58 2.962 -4.035 -2.165 1.00 0.00 C ATOM 876 C VAL A 58 3.090 -5.498 -1.751 1.00 0.00 C ATOM 877 O VAL A 58 2.091 -6.198 -1.589 1.00 0.00 O ATOM 878 CB VAL A 58 2.994 -3.902 -3.708 1.00 0.00 C ATOM 879 CG1 VAL A 58 3.153 -2.444 -4.111 1.00 0.00 C ATOM 880 CG2 VAL A 58 4.094 -4.754 -4.339 1.00 0.00 C ATOM 0 H VAL A 58 4.564 -2.685 -2.187 1.00 0.00 H new ATOM 0 HA VAL A 58 1.999 -3.661 -1.819 1.00 0.00 H new ATOM 0 HB VAL A 58 2.042 -4.275 -4.085 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.174 -2.367 -5.198 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.315 -1.866 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.085 -2.053 -3.702 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.076 -4.627 -5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 58 5.064 -4.440 -3.953 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.928 -5.803 -4.094 1.00 0.00 H new ATOM 890 N ASN A 59 4.325 -5.944 -1.558 1.00 0.00 N ATOM 891 CA ASN A 59 4.582 -7.311 -1.138 1.00 0.00 C ATOM 892 C ASN A 59 4.121 -7.506 0.303 1.00 0.00 C ATOM 893 O ASN A 59 3.474 -8.496 0.633 1.00 0.00 O ATOM 894 CB ASN A 59 6.072 -7.632 -1.271 1.00 0.00 C ATOM 895 CG ASN A 59 6.436 -8.984 -0.688 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.673 -9.945 -1.419 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.483 -9.063 0.637 1.00 0.00 N ATOM 0 H ASN A 59 5.163 -5.377 -1.686 1.00 0.00 H new ATOM 0 HA ASN A 59 4.023 -7.992 -1.780 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.352 -7.608 -2.324 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.652 -6.857 -0.770 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.723 -9.946 1.087 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.279 -8.240 1.205 1.00 0.00 H new ATOM 904 N HIS A 60 4.462 -6.549 1.156 1.00 0.00 N ATOM 905 CA HIS A 60 4.083 -6.609 2.561 1.00 0.00 C ATOM 906 C HIS A 60 2.580 -6.402 2.735 1.00 0.00 C ATOM 907 O HIS A 60 1.936 -7.108 3.507 1.00 0.00 O ATOM 908 CB HIS A 60 4.858 -5.558 3.365 1.00 0.00 C ATOM 909 CG HIS A 60 4.132 -5.073 4.586 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.052 -5.800 5.756 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.389 -3.959 4.788 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.283 -5.156 6.617 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.870 -4.040 6.051 1.00 0.00 N ATOM 0 H HIS A 60 5.001 -5.722 0.899 1.00 0.00 H new ATOM 0 HA HIS A 60 4.335 -7.601 2.937 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.817 -5.980 3.667 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.073 -4.706 2.720 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.513 -6.693 5.929 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.235 -3.156 4.083 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.035 -5.488 7.614 1.00 0.00 H new ATOM 921 N ILE A 61 2.034 -5.416 2.033 1.00 0.00 N ATOM 922 CA ILE A 61 0.614 -5.106 2.135 1.00 0.00 C ATOM 923 C ILE A 61 -0.255 -6.302 1.785 1.00 0.00 C ATOM 924 O ILE A 61 -1.228 -6.590 2.471 1.00 0.00 O ATOM 925 CB ILE A 61 0.216 -3.923 1.234 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.128 -2.719 1.508 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.251 -3.575 1.447 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.507 -1.369 1.193 1.00 0.00 C ATOM 0 H ILE A 61 2.552 -4.819 1.388 1.00 0.00 H new ATOM 0 HA ILE A 61 0.445 -4.834 3.177 1.00 0.00 H new ATOM 0 HB ILE A 61 0.344 -4.206 0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.420 -2.733 2.558 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.040 -2.830 0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.523 -2.737 0.805 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.869 -4.438 1.199 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.412 -3.301 2.490 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.223 -0.578 1.417 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.241 -1.329 0.137 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.389 -1.230 1.799 1.00 0.00 H new ATOM 940 N ASN A 62 0.084 -6.991 0.713 1.00 0.00 N ATOM 941 CA ASN A 62 -0.696 -8.145 0.300 1.00 0.00 C ATOM 942 C ASN A 62 -0.595 -9.269 1.337 1.00 0.00 C ATOM 943 O ASN A 62 -1.558 -9.999 1.570 1.00 0.00 O ATOM 944 CB ASN A 62 -0.239 -8.637 -1.082 1.00 0.00 C ATOM 945 CG ASN A 62 0.572 -9.913 -1.002 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.173 -10.957 -1.519 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.717 -9.826 -0.347 1.00 0.00 N ATOM 0 H ASN A 62 0.884 -6.777 0.117 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.741 -7.844 0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.113 -8.804 -1.712 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.357 -7.861 -1.562 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.314 -10.648 -0.252 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.003 -8.937 0.064 1.00 0.00 H new ATOM 954 N ALA A 63 0.587 -9.413 1.938 1.00 0.00 N ATOM 955 CA ALA A 63 0.822 -10.460 2.927 1.00 0.00 C ATOM 956 C ALA A 63 0.290 -10.087 4.305 1.00 0.00 C ATOM 957 O ALA A 63 -0.329 -10.903 4.988 1.00 0.00 O ATOM 958 CB ALA A 63 2.308 -10.771 3.008 1.00 0.00 C ATOM 0 H ALA A 63 1.394 -8.817 1.756 1.00 0.00 H new ATOM 0 HA ALA A 63 0.276 -11.345 2.600 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.476 -11.553 3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.662 -11.110 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.852 -9.873 3.299 1.00 0.00 H new ATOM 964 N GLN A 64 0.560 -8.856 4.714 1.00 0.00 N ATOM 965 CA GLN A 64 0.139 -8.369 6.021 1.00 0.00 C ATOM 966 C GLN A 64 -1.196 -7.634 5.959 1.00 0.00 C ATOM 967 O GLN A 64 -1.845 -7.433 6.986 1.00 0.00 O ATOM 968 CB GLN A 64 1.215 -7.455 6.600 1.00 0.00 C ATOM 969 CG GLN A 64 2.446 -8.207 7.079 1.00 0.00 C ATOM 970 CD GLN A 64 2.190 -8.999 8.346 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.040 -8.431 9.428 1.00 0.00 O ATOM 972 NE2 GLN A 64 2.138 -10.320 8.217 1.00 0.00 N ATOM 0 H GLN A 64 1.072 -8.172 4.156 1.00 0.00 H new ATOM 0 HA GLN A 64 0.001 -9.235 6.669 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.512 -6.730 5.843 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.794 -6.892 7.433 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.782 -8.884 6.294 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.254 -7.498 7.256 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.268 -10.748 7.301 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.968 -10.906 9.034 1.00 0.00 H new ATOM 981 N HIS A 65 -1.608 -7.233 4.762 1.00 0.00 N ATOM 982 CA HIS A 65 -2.877 -6.521 4.606 1.00 0.00 C ATOM 983 C HIS A 65 -3.697 -7.115 3.465 1.00 0.00 C ATOM 984 O HIS A 65 -4.808 -6.606 3.208 1.00 0.00 O ATOM 985 CB HIS A 65 -2.645 -5.023 4.354 1.00 0.00 C ATOM 986 CG HIS A 65 -1.766 -4.351 5.370 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.189 -4.020 6.643 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.479 -3.939 5.290 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.197 -3.434 7.296 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.149 -3.374 6.493 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.220 -8.084 2.838 1.00 0.00 O ATOM 0 H HIS A 65 -1.093 -7.384 3.895 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.432 -6.635 5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.200 -4.898 3.367 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.610 -4.517 4.335 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.119 -4.199 7.021 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.170 -4.038 4.433 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.237 -3.068 8.311 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -7.999 1.616 -0.108 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.684 -2.630 6.808 1.00 0.00 ZN