USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=8 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 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= -0.768 X(o=-0.77,f=-0.8) 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 31 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HE2:sc= -0.406 K(o=-0.41,f=-1.9) USER MOD Single : A 37 MET CE :methyl -158:sc= -0.0518 (180deg=-0.323) USER MOD Single : A 43 ASN : amide:sc= -1.77 K(o=-1.8,f=-0.38) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.35) USER MOD Single : A 62 ASN : amide:sc= -2.97! K(o=-3!,f=-3.5) USER MOD Single : A 64 GLN : amide:sc= -0.612 K(o=-0.61,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -11.279 -11.966 -3.199 1.00 0.00 N ATOM 2 CA ASP A 2 -11.961 -10.783 -2.609 1.00 0.00 C ATOM 3 C ASP A 2 -11.106 -10.136 -1.527 1.00 0.00 C ATOM 4 O ASP A 2 -11.215 -10.482 -0.350 1.00 0.00 O ATOM 5 CB ASP A 2 -13.299 -11.235 -2.022 1.00 0.00 C ATOM 6 CG ASP A 2 -14.263 -11.720 -3.087 1.00 0.00 C ATOM 7 OD1 ASP A 2 -14.440 -12.949 -3.212 1.00 0.00 O ATOM 8 OD2 ASP A 2 -14.840 -10.869 -3.796 1.00 0.00 O ATOM 0 HA ASP A 2 -12.123 -10.039 -3.389 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.125 -12.035 -1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.751 -10.407 -1.476 1.00 0.00 H new ATOM 15 N LEU A 3 -10.257 -9.193 -1.926 1.00 0.00 N ATOM 16 CA LEU A 3 -9.393 -8.506 -0.975 1.00 0.00 C ATOM 17 C LEU A 3 -10.110 -7.312 -0.354 1.00 0.00 C ATOM 18 O LEU A 3 -10.829 -6.576 -1.026 1.00 0.00 O ATOM 19 CB LEU A 3 -8.087 -8.073 -1.635 1.00 0.00 C ATOM 20 CG LEU A 3 -6.819 -8.484 -0.876 1.00 0.00 C ATOM 21 CD1 LEU A 3 -6.666 -7.664 0.395 1.00 0.00 C ATOM 22 CD2 LEU A 3 -6.851 -9.971 -0.545 1.00 0.00 C ATOM 0 H LEU A 3 -10.150 -8.890 -2.894 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.149 -9.207 -0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.046 -8.495 -2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.093 -6.989 -1.745 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.960 -8.290 -1.518 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.761 -7.971 0.919 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.597 -6.607 0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.530 -7.826 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.943 -10.244 -0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.720 -10.187 0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.913 -10.548 -1.468 1.00 0.00 H new ATOM 34 N LYS A 4 -9.919 -7.158 0.945 1.00 0.00 N ATOM 35 CA LYS A 4 -10.550 -6.086 1.716 1.00 0.00 C ATOM 36 C LYS A 4 -9.545 -5.041 2.198 1.00 0.00 C ATOM 37 O LYS A 4 -8.707 -5.334 3.050 1.00 0.00 O ATOM 38 CB LYS A 4 -11.293 -6.675 2.916 1.00 0.00 C ATOM 39 CG LYS A 4 -12.253 -5.699 3.577 1.00 0.00 C ATOM 40 CD LYS A 4 -12.755 -6.229 4.910 1.00 0.00 C ATOM 41 CE LYS A 4 -13.092 -5.097 5.868 1.00 0.00 C ATOM 42 NZ LYS A 4 -13.679 -5.602 7.139 1.00 0.00 N ATOM 0 H LYS A 4 -9.322 -7.771 1.501 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.251 -5.582 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.849 -7.555 2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.565 -7.011 3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.753 -4.742 3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.099 -5.515 2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.639 -6.845 4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.996 -6.871 5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.190 -4.526 6.087 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -13.794 -4.414 5.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.895 -4.800 7.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.554 -6.126 6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.999 -6.234 7.608 1.00 0.00 H new ATOM 56 N CYS A 5 -9.641 -3.817 1.681 1.00 0.00 N ATOM 57 CA CYS A 5 -8.738 -2.752 2.112 1.00 0.00 C ATOM 58 C CYS A 5 -8.888 -2.535 3.615 1.00 0.00 C ATOM 59 O CYS A 5 -9.994 -2.325 4.113 1.00 0.00 O ATOM 60 CB CYS A 5 -9.039 -1.452 1.357 1.00 0.00 C ATOM 61 SG CYS A 5 -7.606 -0.364 1.155 1.00 0.00 S ATOM 0 H CYS A 5 -10.323 -3.541 0.975 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.712 -3.046 1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.435 -1.700 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.821 -0.909 1.888 1.00 0.00 H new ATOM 66 N LYS A 6 -7.774 -2.612 4.337 1.00 0.00 N ATOM 67 CA LYS A 6 -7.792 -2.451 5.787 1.00 0.00 C ATOM 68 C LYS A 6 -7.677 -0.988 6.205 1.00 0.00 C ATOM 69 O LYS A 6 -7.555 -0.688 7.392 1.00 0.00 O ATOM 70 CB LYS A 6 -6.661 -3.260 6.423 1.00 0.00 C ATOM 71 CG LYS A 6 -7.040 -3.897 7.750 1.00 0.00 C ATOM 72 CD LYS A 6 -7.275 -5.393 7.607 1.00 0.00 C ATOM 73 CE LYS A 6 -8.224 -5.913 8.676 1.00 0.00 C ATOM 74 NZ LYS A 6 -7.707 -7.151 9.321 1.00 0.00 N ATOM 0 H LYS A 6 -6.849 -2.785 3.943 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.754 -2.822 6.140 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.350 -4.042 5.730 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.800 -2.608 6.575 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.248 -3.721 8.478 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.941 -3.422 8.138 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.686 -5.605 6.620 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.323 -5.920 7.676 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.374 -5.144 9.434 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.198 -6.115 8.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.382 -7.474 10.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.588 -7.893 8.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.790 -6.952 9.769 1.00 0.00 H new ATOM 88 N TRP A 7 -7.725 -0.076 5.239 1.00 0.00 N ATOM 89 CA TRP A 7 -7.632 1.344 5.549 1.00 0.00 C ATOM 90 C TRP A 7 -8.928 1.827 6.193 1.00 0.00 C ATOM 91 O TRP A 7 -10.020 1.545 5.700 1.00 0.00 O ATOM 92 CB TRP A 7 -7.329 2.151 4.285 1.00 0.00 C ATOM 93 CG TRP A 7 -5.912 2.007 3.820 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.247 0.842 3.564 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.981 3.065 3.558 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.962 1.111 3.159 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.775 2.468 3.148 1.00 0.00 C ATOM 98 CE3 TRP A 7 -5.052 4.459 3.630 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.649 3.217 2.812 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.935 5.201 3.297 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.748 4.579 2.893 1.00 0.00 C ATOM 0 H TRP A 7 -7.826 -0.292 4.247 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.814 1.494 6.254 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -8.001 1.832 3.488 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.537 3.204 4.475 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.670 -0.147 3.665 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.261 0.414 2.907 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.964 4.948 3.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.732 2.740 2.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.979 6.279 3.349 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.892 5.187 2.640 1.00 0.00 H new ATOM 112 N LYS A 8 -8.800 2.544 7.304 1.00 0.00 N ATOM 113 CA LYS A 8 -9.963 3.052 8.024 1.00 0.00 C ATOM 114 C LYS A 8 -10.656 4.163 7.245 1.00 0.00 C ATOM 115 O LYS A 8 -11.882 4.271 7.257 1.00 0.00 O ATOM 116 CB LYS A 8 -9.550 3.564 9.405 1.00 0.00 C ATOM 117 CG LYS A 8 -10.576 3.281 10.490 1.00 0.00 C ATOM 118 CD LYS A 8 -9.923 3.163 11.857 1.00 0.00 C ATOM 119 CE LYS A 8 -10.961 3.060 12.963 1.00 0.00 C ATOM 120 NZ LYS A 8 -10.508 3.731 14.213 1.00 0.00 N ATOM 0 H LYS A 8 -7.904 2.787 7.726 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.667 2.228 8.141 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.602 3.105 9.685 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.380 4.639 9.349 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.318 4.079 10.508 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.107 2.358 10.258 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.278 2.284 11.879 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.286 4.030 12.033 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.895 3.510 12.627 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.169 2.010 13.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.243 3.639 14.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.630 3.285 14.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.334 4.738 14.023 1.00 0.00 H new ATOM 134 N GLU A 9 -9.866 4.991 6.574 1.00 0.00 N ATOM 135 CA GLU A 9 -10.408 6.098 5.796 1.00 0.00 C ATOM 136 C GLU A 9 -10.769 5.664 4.376 1.00 0.00 C ATOM 137 O GLU A 9 -11.106 6.499 3.537 1.00 0.00 O ATOM 138 CB GLU A 9 -9.401 7.248 5.746 1.00 0.00 C ATOM 139 CG GLU A 9 -9.562 8.249 6.878 1.00 0.00 C ATOM 140 CD GLU A 9 -8.234 8.682 7.467 1.00 0.00 C ATOM 141 OE1 GLU A 9 -8.195 9.001 8.674 1.00 0.00 O ATOM 142 OE2 GLU A 9 -7.232 8.701 6.721 1.00 0.00 O ATOM 0 H GLU A 9 -8.849 4.917 6.553 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.321 6.433 6.288 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.392 6.837 5.776 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.505 7.769 4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.095 9.126 6.510 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.177 7.808 7.663 1.00 0.00 H new ATOM 149 N CYS A 10 -10.696 4.363 4.103 1.00 0.00 N ATOM 150 CA CYS A 10 -11.017 3.855 2.773 1.00 0.00 C ATOM 151 C CYS A 10 -12.331 3.072 2.773 1.00 0.00 C ATOM 152 O CYS A 10 -12.479 2.095 3.508 1.00 0.00 O ATOM 153 CB CYS A 10 -9.888 2.956 2.273 1.00 0.00 C ATOM 154 SG CYS A 10 -10.071 2.430 0.555 1.00 0.00 S ATOM 0 H CYS A 10 -10.420 3.649 4.777 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.131 4.711 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.941 3.486 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.833 2.072 2.909 1.00 0.00 H new ATOM 159 N PRO A 11 -13.307 3.490 1.945 1.00 0.00 N ATOM 160 CA PRO A 11 -14.604 2.842 1.841 1.00 0.00 C ATOM 161 C PRO A 11 -14.709 1.931 0.618 1.00 0.00 C ATOM 162 O PRO A 11 -15.808 1.588 0.184 1.00 0.00 O ATOM 163 CB PRO A 11 -15.517 4.049 1.670 1.00 0.00 C ATOM 164 CG PRO A 11 -14.710 5.014 0.851 1.00 0.00 C ATOM 165 CD PRO A 11 -13.250 4.650 1.043 1.00 0.00 C ATOM 0 HA PRO A 11 -14.830 2.195 2.688 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.444 3.778 1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.792 4.479 2.633 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.987 4.952 -0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.896 6.040 1.170 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.770 4.401 0.097 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.684 5.473 1.481 1.00 0.00 H new ATOM 173 N GLU A 12 -13.563 1.558 0.052 1.00 0.00 N ATOM 174 CA GLU A 12 -13.540 0.708 -1.135 1.00 0.00 C ATOM 175 C GLU A 12 -13.001 -0.685 -0.824 1.00 0.00 C ATOM 176 O GLU A 12 -12.084 -0.846 -0.019 1.00 0.00 O ATOM 177 CB GLU A 12 -12.694 1.360 -2.231 1.00 0.00 C ATOM 178 CG GLU A 12 -13.332 1.302 -3.610 1.00 0.00 C ATOM 179 CD GLU A 12 -12.668 2.239 -4.599 1.00 0.00 C ATOM 180 OE1 GLU A 12 -12.046 3.227 -4.156 1.00 0.00 O ATOM 181 OE2 GLU A 12 -12.769 1.984 -5.818 1.00 0.00 O ATOM 0 H GLU A 12 -12.642 1.830 0.395 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.567 0.598 -1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -12.514 2.402 -1.967 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.722 0.868 -2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.277 0.281 -3.989 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.389 1.555 -3.528 1.00 0.00 H new ATOM 188 N SER A 13 -13.580 -1.689 -1.478 1.00 0.00 N ATOM 189 CA SER A 13 -13.167 -3.074 -1.290 1.00 0.00 C ATOM 190 C SER A 13 -12.534 -3.625 -2.565 1.00 0.00 C ATOM 191 O SER A 13 -12.690 -3.053 -3.644 1.00 0.00 O ATOM 192 CB SER A 13 -14.366 -3.935 -0.888 1.00 0.00 C ATOM 193 OG SER A 13 -13.949 -5.216 -0.446 1.00 0.00 O ATOM 0 H SER A 13 -14.341 -1.566 -2.146 1.00 0.00 H new ATOM 0 HA SER A 13 -12.425 -3.104 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.925 -3.438 -0.096 1.00 0.00 H new ATOM 0 HB3 SER A 13 -15.042 -4.042 -1.737 1.00 0.00 H new ATOM 0 HG SER A 13 -14.733 -5.746 -0.193 1.00 0.00 H new ATOM 199 N ALA A 14 -11.818 -4.737 -2.434 1.00 0.00 N ATOM 200 CA ALA A 14 -11.158 -5.363 -3.575 1.00 0.00 C ATOM 201 C ALA A 14 -11.824 -6.689 -3.935 1.00 0.00 C ATOM 202 O ALA A 14 -12.473 -7.316 -3.097 1.00 0.00 O ATOM 203 CB ALA A 14 -9.679 -5.570 -3.279 1.00 0.00 C ATOM 0 H ALA A 14 -11.680 -5.224 -1.548 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.254 -4.697 -4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.198 -6.038 -4.138 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.209 -4.607 -3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.569 -6.214 -2.406 1.00 0.00 H new ATOM 209 N SER A 15 -11.667 -7.106 -5.189 1.00 0.00 N ATOM 210 CA SER A 15 -12.262 -8.352 -5.663 1.00 0.00 C ATOM 211 C SER A 15 -11.268 -9.510 -5.598 1.00 0.00 C ATOM 212 O SER A 15 -11.661 -10.667 -5.451 1.00 0.00 O ATOM 213 CB SER A 15 -12.769 -8.182 -7.097 1.00 0.00 C ATOM 214 OG SER A 15 -11.692 -8.021 -8.003 1.00 0.00 O ATOM 0 H SER A 15 -11.133 -6.599 -5.895 1.00 0.00 H new ATOM 0 HA SER A 15 -13.099 -8.590 -5.007 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.361 -9.052 -7.382 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.428 -7.315 -7.153 1.00 0.00 H new ATOM 0 HG SER A 15 -12.042 -7.916 -8.912 1.00 0.00 H new ATOM 220 N SER A 16 -9.981 -9.196 -5.710 1.00 0.00 N ATOM 221 CA SER A 16 -8.940 -10.219 -5.663 1.00 0.00 C ATOM 222 C SER A 16 -7.719 -9.721 -4.896 1.00 0.00 C ATOM 223 O SER A 16 -7.523 -8.516 -4.739 1.00 0.00 O ATOM 224 CB SER A 16 -8.533 -10.628 -7.080 1.00 0.00 C ATOM 225 OG SER A 16 -8.041 -11.957 -7.106 1.00 0.00 O ATOM 0 H SER A 16 -9.634 -8.245 -5.834 1.00 0.00 H new ATOM 0 HA SER A 16 -9.344 -11.087 -5.142 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.390 -10.541 -7.747 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.768 -9.947 -7.453 1.00 0.00 H new ATOM 0 HG SER A 16 -7.789 -12.195 -8.023 1.00 0.00 H new ATOM 231 N LEU A 17 -6.891 -10.656 -4.429 1.00 0.00 N ATOM 232 CA LEU A 17 -5.682 -10.307 -3.686 1.00 0.00 C ATOM 233 C LEU A 17 -4.872 -9.270 -4.452 1.00 0.00 C ATOM 234 O LEU A 17 -4.268 -8.372 -3.865 1.00 0.00 O ATOM 235 CB LEU A 17 -4.836 -11.559 -3.431 1.00 0.00 C ATOM 236 CG LEU A 17 -3.436 -11.301 -2.869 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.520 -10.535 -1.558 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.692 -12.614 -2.676 1.00 0.00 C ATOM 0 H LEU A 17 -7.036 -11.658 -4.552 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.974 -9.881 -2.726 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.374 -12.206 -2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.738 -12.108 -4.368 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.882 -10.693 -3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.515 -10.361 -1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.015 -9.579 -1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.090 -11.116 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.698 -12.414 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.243 -13.246 -1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.601 -13.125 -3.635 1.00 0.00 H new ATOM 250 N PHE A 18 -4.887 -9.396 -5.770 1.00 0.00 N ATOM 251 CA PHE A 18 -4.181 -8.474 -6.641 1.00 0.00 C ATOM 252 C PHE A 18 -4.865 -7.112 -6.635 1.00 0.00 C ATOM 253 O PHE A 18 -4.212 -6.076 -6.764 1.00 0.00 O ATOM 254 CB PHE A 18 -4.121 -9.027 -8.066 1.00 0.00 C ATOM 255 CG PHE A 18 -3.131 -10.146 -8.233 1.00 0.00 C ATOM 256 CD1 PHE A 18 -1.770 -9.903 -8.138 1.00 0.00 C ATOM 257 CD2 PHE A 18 -3.562 -11.439 -8.482 1.00 0.00 C ATOM 258 CE1 PHE A 18 -0.857 -10.930 -8.289 1.00 0.00 C ATOM 259 CE2 PHE A 18 -2.654 -12.469 -8.635 1.00 0.00 C ATOM 260 CZ PHE A 18 -1.300 -12.215 -8.537 1.00 0.00 C ATOM 0 H PHE A 18 -5.387 -10.137 -6.262 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.163 -8.357 -6.269 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.111 -9.383 -8.351 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.863 -8.219 -8.750 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.419 -8.900 -7.944 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.620 -11.644 -8.557 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.201 -10.728 -8.213 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.003 -13.472 -8.831 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.589 -13.019 -8.654 1.00 0.00 H new ATOM 270 N ASP A 19 -6.190 -7.123 -6.507 1.00 0.00 N ATOM 271 CA ASP A 19 -6.965 -5.889 -6.513 1.00 0.00 C ATOM 272 C ASP A 19 -6.533 -4.945 -5.393 1.00 0.00 C ATOM 273 O ASP A 19 -6.357 -3.750 -5.632 1.00 0.00 O ATOM 274 CB ASP A 19 -8.457 -6.200 -6.390 1.00 0.00 C ATOM 275 CG ASP A 19 -9.328 -5.038 -6.825 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.681 -4.205 -5.964 1.00 0.00 O ATOM 277 OD2 ASP A 19 -9.658 -4.961 -8.027 1.00 0.00 O ATOM 0 H ASP A 19 -6.746 -7.971 -6.398 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.778 -5.387 -7.463 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.694 -7.075 -6.996 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.688 -6.456 -5.356 1.00 0.00 H new ATOM 282 N LEU A 20 -6.340 -5.461 -4.176 1.00 0.00 N ATOM 283 CA LEU A 20 -5.909 -4.606 -3.079 1.00 0.00 C ATOM 284 C LEU A 20 -4.582 -3.939 -3.415 1.00 0.00 C ATOM 285 O LEU A 20 -4.412 -2.738 -3.222 1.00 0.00 O ATOM 286 CB LEU A 20 -5.751 -5.406 -1.790 1.00 0.00 C ATOM 287 CG LEU A 20 -5.536 -4.553 -0.539 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.794 -4.533 0.312 1.00 0.00 C ATOM 289 CD2 LEU A 20 -4.346 -5.061 0.264 1.00 0.00 C ATOM 0 H LEU A 20 -6.473 -6.443 -3.933 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.676 -3.845 -2.933 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.640 -6.021 -1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.907 -6.087 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.318 -3.532 -0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.624 -3.922 1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.618 -4.113 -0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.044 -5.550 0.615 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.212 -4.439 1.149 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.526 -6.092 0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.447 -5.016 -0.350 1.00 0.00 H new ATOM 301 N GLN A 21 -3.643 -4.730 -3.917 1.00 0.00 N ATOM 302 CA GLN A 21 -2.327 -4.219 -4.274 1.00 0.00 C ATOM 303 C GLN A 21 -2.424 -3.134 -5.338 1.00 0.00 C ATOM 304 O GLN A 21 -1.834 -2.065 -5.197 1.00 0.00 O ATOM 305 CB GLN A 21 -1.441 -5.359 -4.778 1.00 0.00 C ATOM 306 CG GLN A 21 0.039 -5.138 -4.517 1.00 0.00 C ATOM 307 CD GLN A 21 0.906 -6.228 -5.115 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.649 -5.993 -6.068 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.817 -7.429 -4.555 1.00 0.00 N ATOM 0 H GLN A 21 -3.769 -5.728 -4.086 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.884 -3.781 -3.380 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.751 -6.288 -4.300 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.598 -5.484 -5.849 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.337 -4.174 -4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.211 -5.091 -3.442 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.188 -7.579 -3.766 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.378 -8.202 -4.913 1.00 0.00 H new ATOM 318 N ARG A 22 -3.171 -3.412 -6.400 1.00 0.00 N ATOM 319 CA ARG A 22 -3.336 -2.452 -7.485 1.00 0.00 C ATOM 320 C ARG A 22 -4.017 -1.180 -6.989 1.00 0.00 C ATOM 321 O ARG A 22 -3.591 -0.069 -7.302 1.00 0.00 O ATOM 322 CB ARG A 22 -4.153 -3.074 -8.622 1.00 0.00 C ATOM 323 CG ARG A 22 -3.304 -3.548 -9.792 1.00 0.00 C ATOM 324 CD ARG A 22 -3.859 -3.060 -11.122 1.00 0.00 C ATOM 325 NE ARG A 22 -3.145 -1.884 -11.616 1.00 0.00 N ATOM 326 CZ ARG A 22 -3.191 -1.465 -12.880 1.00 0.00 C ATOM 327 NH1 ARG A 22 -3.913 -2.121 -13.779 1.00 0.00 N ATOM 328 NH2 ARG A 22 -2.512 -0.385 -13.245 1.00 0.00 N ATOM 0 H ARG A 22 -3.671 -4.291 -6.533 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.346 -2.189 -7.859 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.721 -3.918 -8.231 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.876 -2.342 -8.981 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.282 -3.189 -9.670 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.261 -4.637 -9.793 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.792 -3.861 -11.858 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.916 -2.820 -11.008 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.578 -1.353 -10.954 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.437 -2.952 -13.504 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.944 -1.795 -14.745 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.955 0.124 -12.558 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.547 -0.064 -14.212 1.00 0.00 H new ATOM 342 N HIS A 23 -5.085 -1.356 -6.224 1.00 0.00 N ATOM 343 CA HIS A 23 -5.845 -0.233 -5.688 1.00 0.00 C ATOM 344 C HIS A 23 -5.071 0.529 -4.613 1.00 0.00 C ATOM 345 O HIS A 23 -5.065 1.756 -4.602 1.00 0.00 O ATOM 346 CB HIS A 23 -7.183 -0.736 -5.126 1.00 0.00 C ATOM 347 CG HIS A 23 -7.722 0.062 -3.975 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.802 0.912 -4.090 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.329 0.128 -2.681 1.00 0.00 C ATOM 350 CE1 HIS A 23 -9.050 1.466 -2.916 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.172 1.006 -2.045 1.00 0.00 N ATOM 0 H HIS A 23 -5.448 -2.272 -5.959 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.027 0.465 -6.505 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.921 -0.735 -5.928 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.061 -1.771 -4.807 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.327 1.086 -4.947 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.506 -0.409 -2.233 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.837 2.175 -2.705 1.00 0.00 H new ATOM 359 N LEU A 24 -4.455 -0.196 -3.689 1.00 0.00 N ATOM 360 CA LEU A 24 -3.730 0.433 -2.593 1.00 0.00 C ATOM 361 C LEU A 24 -2.456 1.133 -3.042 1.00 0.00 C ATOM 362 O LEU A 24 -2.188 2.264 -2.640 1.00 0.00 O ATOM 363 CB LEU A 24 -3.402 -0.593 -1.508 1.00 0.00 C ATOM 364 CG LEU A 24 -3.595 -0.095 -0.076 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.668 -1.264 0.894 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.475 0.859 0.314 1.00 0.00 C ATOM 0 H LEU A 24 -4.442 -1.216 -3.676 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.391 1.200 -2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.027 -1.473 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.367 -0.912 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.539 0.447 -0.026 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.806 -0.888 1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.508 -1.906 0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.743 -1.838 0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.630 1.203 1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.517 0.343 0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.475 1.715 -0.361 1.00 0.00 H new ATOM 378 N LEU A 25 -1.654 0.455 -3.840 1.00 0.00 N ATOM 379 CA LEU A 25 -0.394 1.024 -4.286 1.00 0.00 C ATOM 380 C LEU A 25 -0.595 2.249 -5.183 1.00 0.00 C ATOM 381 O LEU A 25 0.090 3.254 -5.022 1.00 0.00 O ATOM 382 CB LEU A 25 0.445 -0.064 -4.975 1.00 0.00 C ATOM 383 CG LEU A 25 0.567 0.008 -6.502 1.00 0.00 C ATOM 384 CD1 LEU A 25 1.941 -0.464 -6.942 1.00 0.00 C ATOM 385 CD2 LEU A 25 -0.511 -0.835 -7.160 1.00 0.00 C ATOM 0 H LEU A 25 -1.849 -0.483 -4.191 1.00 0.00 H new ATOM 0 HA LEU A 25 0.150 1.384 -3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.450 -0.033 -4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.020 -1.034 -4.715 1.00 0.00 H new ATOM 0 HG LEU A 25 0.436 1.045 -6.811 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.014 -0.408 -8.028 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.705 0.171 -6.493 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.092 -1.495 -6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.410 -0.773 -8.244 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.405 -1.873 -6.844 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.493 -0.465 -6.865 1.00 0.00 H new ATOM 397 N LYS A 26 -1.523 2.165 -6.128 1.00 0.00 N ATOM 398 CA LYS A 26 -1.782 3.283 -7.038 1.00 0.00 C ATOM 399 C LYS A 26 -2.640 4.380 -6.408 1.00 0.00 C ATOM 400 O LYS A 26 -2.416 5.568 -6.642 1.00 0.00 O ATOM 401 CB LYS A 26 -2.472 2.781 -8.304 1.00 0.00 C ATOM 402 CG LYS A 26 -1.813 1.556 -8.906 1.00 0.00 C ATOM 403 CD LYS A 26 -1.136 1.869 -10.232 1.00 0.00 C ATOM 404 CE LYS A 26 0.377 1.912 -10.088 1.00 0.00 C ATOM 405 NZ LYS A 26 1.014 2.744 -11.146 1.00 0.00 N ATOM 0 H LYS A 26 -2.106 1.344 -6.287 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.811 3.718 -7.275 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.512 2.548 -8.074 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.481 3.580 -9.045 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.076 1.160 -8.207 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.561 0.778 -9.055 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.411 1.115 -10.969 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.494 2.828 -10.607 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.637 2.311 -9.107 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.775 0.898 -10.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.045 2.747 -11.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.788 2.349 -12.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.654 3.718 -11.085 1.00 0.00 H new ATOM 419 N ASP A 27 -3.658 3.972 -5.661 1.00 0.00 N ATOM 420 CA ASP A 27 -4.600 4.914 -5.055 1.00 0.00 C ATOM 421 C ASP A 27 -4.124 5.522 -3.734 1.00 0.00 C ATOM 422 O ASP A 27 -4.335 6.710 -3.490 1.00 0.00 O ATOM 423 CB ASP A 27 -5.945 4.223 -4.841 1.00 0.00 C ATOM 424 CG ASP A 27 -7.094 5.206 -4.737 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.046 6.084 -3.849 1.00 0.00 O ATOM 426 OD2 ASP A 27 -8.042 5.098 -5.542 1.00 0.00 O ATOM 0 H ASP A 27 -3.856 2.992 -5.458 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.688 5.744 -5.755 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.132 3.537 -5.667 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.901 3.623 -3.932 1.00 0.00 H new ATOM 431 N HIS A 28 -3.530 4.714 -2.865 1.00 0.00 N ATOM 432 CA HIS A 28 -3.094 5.211 -1.559 1.00 0.00 C ATOM 433 C HIS A 28 -1.669 5.766 -1.578 1.00 0.00 C ATOM 434 O HIS A 28 -1.133 6.132 -0.532 1.00 0.00 O ATOM 435 CB HIS A 28 -3.213 4.116 -0.496 1.00 0.00 C ATOM 436 CG HIS A 28 -4.627 3.761 -0.143 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.405 4.516 0.711 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.396 2.708 -0.511 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.587 3.938 0.854 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.603 2.839 0.122 1.00 0.00 N ATOM 0 H HIS A 28 -3.340 3.726 -3.033 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.758 6.038 -1.308 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.702 3.221 -0.852 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.695 4.441 0.406 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.114 5.384 1.162 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.109 1.911 -1.181 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.400 4.303 1.465 1.00 0.00 H new ATOM 448 N VAL A 29 -1.057 5.845 -2.756 1.00 0.00 N ATOM 449 CA VAL A 29 0.298 6.377 -2.864 1.00 0.00 C ATOM 450 C VAL A 29 0.358 7.514 -3.866 1.00 0.00 C ATOM 451 O VAL A 29 0.518 7.305 -5.069 1.00 0.00 O ATOM 452 CB VAL A 29 1.315 5.290 -3.244 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.703 5.885 -3.443 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.336 4.224 -2.169 1.00 0.00 C ATOM 0 H VAL A 29 -1.472 5.551 -3.640 1.00 0.00 H new ATOM 0 HA VAL A 29 0.566 6.758 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 29 1.014 4.839 -4.190 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.403 5.094 -3.711 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.670 6.626 -4.241 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.031 6.361 -2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.057 3.452 -2.437 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.621 4.673 -1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.345 3.779 -2.078 1.00 0.00 H new ATOM 464 N SER A 30 0.223 8.719 -3.345 1.00 0.00 N ATOM 465 CA SER A 30 0.250 9.923 -4.152 1.00 0.00 C ATOM 466 C SER A 30 1.664 10.238 -4.631 1.00 0.00 C ATOM 467 O SER A 30 1.852 10.826 -5.696 1.00 0.00 O ATOM 468 CB SER A 30 -0.297 11.075 -3.322 1.00 0.00 C ATOM 469 OG SER A 30 -0.328 12.281 -4.065 1.00 0.00 O ATOM 0 H SER A 30 0.091 8.890 -2.348 1.00 0.00 H new ATOM 0 HA SER A 30 -0.367 9.773 -5.038 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.303 10.832 -2.978 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.320 11.210 -2.433 1.00 0.00 H new ATOM 0 HG SER A 30 -0.686 13.001 -3.505 1.00 0.00 H new ATOM 475 N GLN A 31 2.656 9.844 -3.837 1.00 0.00 N ATOM 476 CA GLN A 31 4.053 10.086 -4.179 1.00 0.00 C ATOM 477 C GLN A 31 4.397 9.480 -5.536 1.00 0.00 C ATOM 478 O GLN A 31 4.707 8.293 -5.637 1.00 0.00 O ATOM 479 CB GLN A 31 4.972 9.507 -3.102 1.00 0.00 C ATOM 480 CG GLN A 31 6.284 10.260 -2.952 1.00 0.00 C ATOM 481 CD GLN A 31 7.051 9.853 -1.709 1.00 0.00 C ATOM 482 OE1 GLN A 31 6.961 8.712 -1.256 1.00 0.00 O ATOM 483 NE2 GLN A 31 7.812 10.787 -1.151 1.00 0.00 N ATOM 0 H GLN A 31 2.517 9.356 -2.952 1.00 0.00 H new ATOM 0 HA GLN A 31 4.204 11.164 -4.235 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.447 9.514 -2.147 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.186 8.465 -3.341 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.903 10.082 -3.831 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.082 11.331 -2.916 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.857 11.720 -1.560 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.352 10.571 -0.313 1.00 0.00 H new ATOM 492 N ASP A 32 4.341 10.304 -6.578 1.00 0.00 N ATOM 493 CA ASP A 32 4.647 9.850 -7.929 1.00 0.00 C ATOM 494 C ASP A 32 6.142 9.954 -8.212 1.00 0.00 C ATOM 495 O ASP A 32 6.711 9.116 -8.912 1.00 0.00 O ATOM 496 CB ASP A 32 3.863 10.672 -8.955 1.00 0.00 C ATOM 497 CG ASP A 32 2.558 10.010 -9.351 1.00 0.00 C ATOM 498 OD1 ASP A 32 2.541 8.770 -9.495 1.00 0.00 O ATOM 499 OD2 ASP A 32 1.553 10.732 -9.518 1.00 0.00 O ATOM 0 H ASP A 32 4.086 11.290 -6.512 1.00 0.00 H new ATOM 0 HA ASP A 32 4.352 8.804 -8.010 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.656 11.660 -8.543 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.477 10.819 -9.844 1.00 0.00 H new ATOM 504 N PHE A 33 6.773 10.987 -7.663 1.00 0.00 N ATOM 505 CA PHE A 33 8.202 11.201 -7.857 1.00 0.00 C ATOM 506 C PHE A 33 9.007 10.016 -7.333 1.00 0.00 C ATOM 507 O PHE A 33 8.640 9.396 -6.335 1.00 0.00 O ATOM 508 CB PHE A 33 8.648 12.485 -7.155 1.00 0.00 C ATOM 509 CG PHE A 33 8.143 13.736 -7.814 1.00 0.00 C ATOM 510 CD1 PHE A 33 8.949 14.447 -8.689 1.00 0.00 C ATOM 511 CD2 PHE A 33 6.863 14.202 -7.558 1.00 0.00 C ATOM 512 CE1 PHE A 33 8.488 15.599 -9.297 1.00 0.00 C ATOM 513 CE2 PHE A 33 6.397 15.354 -8.163 1.00 0.00 C ATOM 514 CZ PHE A 33 7.210 16.053 -9.034 1.00 0.00 C ATOM 0 H PHE A 33 6.317 11.689 -7.080 1.00 0.00 H new ATOM 0 HA PHE A 33 8.386 11.297 -8.927 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.302 12.463 -6.122 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.737 12.514 -7.126 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.949 14.097 -8.898 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.223 13.659 -6.878 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.126 16.144 -9.977 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.398 15.707 -7.955 1.00 0.00 H new ATOM 0 HZ PHE A 33 6.847 16.953 -9.509 1.00 0.00 H new ATOM 524 N LYS A 34 10.107 9.708 -8.012 1.00 0.00 N ATOM 525 CA LYS A 34 10.966 8.598 -7.614 1.00 0.00 C ATOM 526 C LYS A 34 12.218 9.107 -6.908 1.00 0.00 C ATOM 527 O LYS A 34 13.291 9.187 -7.506 1.00 0.00 O ATOM 528 CB LYS A 34 11.358 7.766 -8.836 1.00 0.00 C ATOM 529 CG LYS A 34 10.387 6.636 -9.140 1.00 0.00 C ATOM 530 CD LYS A 34 11.111 5.402 -9.655 1.00 0.00 C ATOM 531 CE LYS A 34 11.584 5.590 -11.087 1.00 0.00 C ATOM 532 NZ LYS A 34 11.652 4.298 -11.824 1.00 0.00 N ATOM 0 H LYS A 34 10.425 10.211 -8.840 1.00 0.00 H new ATOM 0 HA LYS A 34 10.409 7.970 -6.919 1.00 0.00 H new ATOM 0 HB2 LYS A 34 11.424 8.421 -9.705 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.352 7.347 -8.676 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.829 6.382 -8.239 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.661 6.969 -9.881 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.966 5.186 -9.014 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.446 4.540 -9.601 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.908 6.269 -11.606 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.568 6.059 -11.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 11.979 4.470 -12.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.317 3.659 -11.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.708 3.862 -11.848 1.00 0.00 H new ATOM 546 N HIS A 35 12.074 9.450 -5.632 1.00 0.00 N ATOM 547 CA HIS A 35 13.193 9.952 -4.844 1.00 0.00 C ATOM 548 C HIS A 35 14.036 8.799 -4.297 1.00 0.00 C ATOM 549 O HIS A 35 13.513 7.899 -3.640 1.00 0.00 O ATOM 550 CB HIS A 35 12.682 10.816 -3.690 1.00 0.00 C ATOM 551 CG HIS A 35 11.926 12.027 -4.140 1.00 0.00 C ATOM 552 ND1 HIS A 35 11.221 12.839 -3.276 1.00 0.00 N ATOM 553 CD2 HIS A 35 11.765 12.564 -5.373 1.00 0.00 C ATOM 554 CE1 HIS A 35 10.660 13.822 -3.958 1.00 0.00 C ATOM 555 NE2 HIS A 35 10.975 13.678 -5.232 1.00 0.00 N ATOM 0 H HIS A 35 11.193 9.389 -5.122 1.00 0.00 H new ATOM 0 HA HIS A 35 13.821 10.560 -5.496 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.038 10.212 -3.052 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.529 11.132 -3.080 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.145 12.702 -2.268 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.181 12.186 -6.295 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.048 14.609 -3.544 1.00 0.00 H new ATOM 564 N PRO A 36 15.356 8.808 -4.562 1.00 0.00 N ATOM 565 CA PRO A 36 16.260 7.755 -4.091 1.00 0.00 C ATOM 566 C PRO A 36 16.592 7.893 -2.609 1.00 0.00 C ATOM 567 O PRO A 36 16.888 6.906 -1.935 1.00 0.00 O ATOM 568 CB PRO A 36 17.511 7.967 -4.942 1.00 0.00 C ATOM 569 CG PRO A 36 17.515 9.425 -5.245 1.00 0.00 C ATOM 570 CD PRO A 36 16.070 9.840 -5.341 1.00 0.00 C ATOM 0 HA PRO A 36 15.820 6.762 -4.189 1.00 0.00 H new ATOM 0 HB2 PRO A 36 18.412 7.671 -4.404 1.00 0.00 H new ATOM 0 HB3 PRO A 36 17.475 7.372 -5.855 1.00 0.00 H new ATOM 0 HG2 PRO A 36 18.029 9.983 -4.463 1.00 0.00 H new ATOM 0 HG3 PRO A 36 18.041 9.627 -6.178 1.00 0.00 H new ATOM 0 HD2 PRO A 36 15.911 10.836 -4.927 1.00 0.00 H new ATOM 0 HD3 PRO A 36 15.729 9.867 -6.376 1.00 0.00 H new ATOM 578 N MET A 37 16.542 9.122 -2.106 1.00 0.00 N ATOM 579 CA MET A 37 16.839 9.386 -0.703 1.00 0.00 C ATOM 580 C MET A 37 15.557 9.495 0.115 1.00 0.00 C ATOM 581 O MET A 37 15.468 10.294 1.047 1.00 0.00 O ATOM 582 CB MET A 37 17.657 10.672 -0.566 1.00 0.00 C ATOM 583 CG MET A 37 18.682 10.624 0.556 1.00 0.00 C ATOM 584 SD MET A 37 18.137 11.504 2.033 1.00 0.00 S ATOM 585 CE MET A 37 18.204 13.199 1.462 1.00 0.00 C ATOM 0 H MET A 37 16.299 9.951 -2.649 1.00 0.00 H new ATOM 0 HA MET A 37 17.423 8.550 -0.318 1.00 0.00 H new ATOM 0 HB2 MET A 37 18.170 10.869 -1.507 1.00 0.00 H new ATOM 0 HB3 MET A 37 16.979 11.507 -0.392 1.00 0.00 H new ATOM 0 HG2 MET A 37 18.886 9.584 0.812 1.00 0.00 H new ATOM 0 HG3 MET A 37 19.619 11.056 0.205 1.00 0.00 H new ATOM 0 HE1 MET A 37 18.283 13.869 2.318 1.00 0.00 H new ATOM 0 HE2 MET A 37 19.072 13.332 0.817 1.00 0.00 H new ATOM 0 HE3 MET A 37 17.298 13.431 0.903 1.00 0.00 H new ATOM 595 N GLU A 38 14.566 8.683 -0.239 1.00 0.00 N ATOM 596 CA GLU A 38 13.288 8.685 0.463 1.00 0.00 C ATOM 597 C GLU A 38 12.641 7.303 0.415 1.00 0.00 C ATOM 598 O GLU A 38 11.830 7.019 -0.467 1.00 0.00 O ATOM 599 CB GLU A 38 12.347 9.724 -0.149 1.00 0.00 C ATOM 600 CG GLU A 38 12.770 11.159 0.117 1.00 0.00 C ATOM 601 CD GLU A 38 11.589 12.077 0.365 1.00 0.00 C ATOM 602 OE1 GLU A 38 11.561 13.181 -0.217 1.00 0.00 O ATOM 603 OE2 GLU A 38 10.691 11.690 1.143 1.00 0.00 O ATOM 0 H GLU A 38 14.624 8.015 -1.008 1.00 0.00 H new ATOM 0 HA GLU A 38 13.474 8.944 1.505 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.293 9.564 -1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.343 9.571 0.247 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.433 11.184 0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.341 11.529 -0.734 1.00 0.00 H new ATOM 610 N PRO A 39 12.996 6.422 1.366 1.00 0.00 N ATOM 611 CA PRO A 39 12.449 5.063 1.428 1.00 0.00 C ATOM 612 C PRO A 39 10.927 5.050 1.484 1.00 0.00 C ATOM 613 O PRO A 39 10.303 6.011 1.933 1.00 0.00 O ATOM 614 CB PRO A 39 13.032 4.496 2.725 1.00 0.00 C ATOM 615 CG PRO A 39 14.259 5.302 2.975 1.00 0.00 C ATOM 616 CD PRO A 39 13.959 6.679 2.452 1.00 0.00 C ATOM 0 HA PRO A 39 12.708 4.485 0.541 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.325 4.586 3.549 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.268 3.437 2.623 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.498 5.331 4.038 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.121 4.870 2.467 1.00 0.00 H new ATOM 0 HD2 PRO A 39 13.534 7.320 3.224 1.00 0.00 H new ATOM 0 HD3 PRO A 39 14.857 7.175 2.085 1.00 0.00 H new ATOM 624 N LEU A 40 10.337 3.953 1.024 1.00 0.00 N ATOM 625 CA LEU A 40 8.888 3.809 1.020 1.00 0.00 C ATOM 626 C LEU A 40 8.408 3.142 2.307 1.00 0.00 C ATOM 627 O LEU A 40 8.785 2.011 2.610 1.00 0.00 O ATOM 628 CB LEU A 40 8.446 2.997 -0.199 1.00 0.00 C ATOM 629 CG LEU A 40 7.540 3.742 -1.184 1.00 0.00 C ATOM 630 CD1 LEU A 40 6.409 4.450 -0.450 1.00 0.00 C ATOM 631 CD2 LEU A 40 8.353 4.734 -2.003 1.00 0.00 C ATOM 0 H LEU A 40 10.841 3.150 0.649 1.00 0.00 H new ATOM 0 HA LEU A 40 8.440 4.801 0.964 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.335 2.658 -0.732 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.923 2.106 0.148 1.00 0.00 H new ATOM 0 HG LEU A 40 7.097 3.013 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.779 4.972 -1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.811 3.717 0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.827 5.169 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.696 5.256 -2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.824 5.457 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.122 4.201 -2.561 1.00 0.00 H new ATOM 643 N ALA A 41 7.584 3.859 3.065 1.00 0.00 N ATOM 644 CA ALA A 41 7.060 3.352 4.329 1.00 0.00 C ATOM 645 C ALA A 41 5.556 3.112 4.261 1.00 0.00 C ATOM 646 O ALA A 41 4.845 3.774 3.505 1.00 0.00 O ATOM 647 CB ALA A 41 7.390 4.316 5.459 1.00 0.00 C ATOM 0 H ALA A 41 7.264 4.797 2.824 1.00 0.00 H new ATOM 0 HA ALA A 41 7.538 2.392 4.525 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.994 3.927 6.397 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.471 4.426 5.540 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.941 5.287 5.251 1.00 0.00 H new ATOM 653 N CYS A 42 5.075 2.163 5.062 1.00 0.00 N ATOM 654 CA CYS A 42 3.652 1.842 5.094 1.00 0.00 C ATOM 655 C CYS A 42 2.855 3.062 5.532 1.00 0.00 C ATOM 656 O CYS A 42 3.302 3.841 6.374 1.00 0.00 O ATOM 657 CB CYS A 42 3.375 0.680 6.050 1.00 0.00 C ATOM 658 SG CYS A 42 2.088 -0.461 5.478 1.00 0.00 S ATOM 0 H CYS A 42 5.649 1.605 5.695 1.00 0.00 H new ATOM 0 HA CYS A 42 3.347 1.546 4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.299 0.121 6.203 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.083 1.083 7.019 1.00 0.00 H new ATOM 663 N ASN A 43 1.686 3.237 4.935 1.00 0.00 N ATOM 664 CA ASN A 43 0.839 4.379 5.240 1.00 0.00 C ATOM 665 C ASN A 43 -0.367 3.973 6.080 1.00 0.00 C ATOM 666 O ASN A 43 -1.454 4.533 5.935 1.00 0.00 O ATOM 667 CB ASN A 43 0.391 5.039 3.936 1.00 0.00 C ATOM 668 CG ASN A 43 1.571 5.361 3.037 1.00 0.00 C ATOM 669 OD1 ASN A 43 1.899 6.528 2.822 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.217 4.326 2.504 1.00 0.00 N ATOM 0 H ASN A 43 1.302 2.602 4.236 1.00 0.00 H new ATOM 0 HA ASN A 43 1.416 5.092 5.829 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.297 4.377 3.410 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.156 5.955 4.160 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.017 4.485 1.891 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.912 3.374 2.708 1.00 0.00 H new ATOM 677 N TRP A 44 -0.164 3.004 6.966 1.00 0.00 N ATOM 678 CA TRP A 44 -1.232 2.532 7.838 1.00 0.00 C ATOM 679 C TRP A 44 -1.192 3.254 9.181 1.00 0.00 C ATOM 680 O TRP A 44 -0.128 3.651 9.657 1.00 0.00 O ATOM 681 CB TRP A 44 -1.134 1.021 8.043 1.00 0.00 C ATOM 682 CG TRP A 44 -2.309 0.275 7.490 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.523 0.088 8.086 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.381 -0.380 6.222 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.342 -0.650 7.265 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.663 -0.949 6.115 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.483 -0.542 5.167 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.067 -1.667 4.994 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.884 -1.255 4.057 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.167 -1.810 3.977 1.00 0.00 C ATOM 0 H TRP A 44 0.730 2.531 7.099 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.184 2.754 7.356 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.223 0.655 7.569 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.046 0.810 9.109 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.799 0.465 9.060 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.300 -0.929 7.478 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.492 -0.117 5.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.056 -2.096 4.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.196 -1.388 3.235 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.450 -2.362 3.093 1.00 0.00 H new ATOM 701 N GLU A 45 -2.364 3.432 9.775 1.00 0.00 N ATOM 702 CA GLU A 45 -2.486 4.120 11.055 1.00 0.00 C ATOM 703 C GLU A 45 -1.603 3.496 12.137 1.00 0.00 C ATOM 704 O GLU A 45 -0.870 4.203 12.828 1.00 0.00 O ATOM 705 CB GLU A 45 -3.945 4.110 11.514 1.00 0.00 C ATOM 706 CG GLU A 45 -4.568 2.724 11.526 1.00 0.00 C ATOM 707 CD GLU A 45 -6.033 2.740 11.139 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.326 2.812 9.927 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.888 2.679 12.047 1.00 0.00 O ATOM 0 H GLU A 45 -3.250 3.107 9.388 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.147 5.145 10.905 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.005 4.535 12.516 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.528 4.756 10.858 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.022 2.078 10.839 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.464 2.291 12.521 1.00 0.00 H new ATOM 716 N ASP A 46 -1.697 2.179 12.305 1.00 0.00 N ATOM 717 CA ASP A 46 -0.922 1.490 13.336 1.00 0.00 C ATOM 718 C ASP A 46 0.312 0.780 12.777 1.00 0.00 C ATOM 719 O ASP A 46 1.285 0.568 13.501 1.00 0.00 O ATOM 720 CB ASP A 46 -1.808 0.480 14.066 1.00 0.00 C ATOM 721 CG ASP A 46 -1.497 0.403 15.548 1.00 0.00 C ATOM 722 OD1 ASP A 46 -0.305 0.285 15.899 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.447 0.462 16.357 1.00 0.00 O ATOM 0 H ASP A 46 -2.296 1.571 11.746 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.568 2.254 14.029 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.854 0.754 13.931 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.676 -0.505 13.618 1.00 0.00 H new ATOM 728 N CYS A 47 0.274 0.398 11.506 1.00 0.00 N ATOM 729 CA CYS A 47 1.404 -0.304 10.899 1.00 0.00 C ATOM 730 C CYS A 47 2.626 0.597 10.773 1.00 0.00 C ATOM 731 O CYS A 47 2.529 1.741 10.328 1.00 0.00 O ATOM 732 CB CYS A 47 1.034 -0.860 9.523 1.00 0.00 C ATOM 733 SG CYS A 47 2.173 -2.128 8.921 1.00 0.00 S ATOM 0 H CYS A 47 -0.515 0.559 10.880 1.00 0.00 H new ATOM 0 HA CYS A 47 1.653 -1.132 11.563 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.029 -1.279 9.569 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.005 -0.040 8.805 1.00 0.00 H new ATOM 738 N ASP A 48 3.780 0.059 11.154 1.00 0.00 N ATOM 739 CA ASP A 48 5.037 0.791 11.072 1.00 0.00 C ATOM 740 C ASP A 48 5.965 0.133 10.053 1.00 0.00 C ATOM 741 O ASP A 48 7.186 0.268 10.129 1.00 0.00 O ATOM 742 CB ASP A 48 5.717 0.843 12.441 1.00 0.00 C ATOM 743 CG ASP A 48 5.041 1.818 13.386 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.791 2.970 12.971 1.00 0.00 O ATOM 745 OD2 ASP A 48 4.762 1.431 14.539 1.00 0.00 O ATOM 0 H ASP A 48 3.870 -0.887 11.525 1.00 0.00 H new ATOM 0 HA ASP A 48 4.822 1.810 10.750 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.711 -0.153 12.885 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.761 1.129 12.314 1.00 0.00 H new ATOM 750 N PHE A 49 5.369 -0.581 9.102 1.00 0.00 N ATOM 751 CA PHE A 49 6.123 -1.269 8.062 1.00 0.00 C ATOM 752 C PHE A 49 6.873 -0.279 7.178 1.00 0.00 C ATOM 753 O PHE A 49 6.370 0.799 6.864 1.00 0.00 O ATOM 754 CB PHE A 49 5.201 -2.144 7.209 1.00 0.00 C ATOM 755 CG PHE A 49 5.810 -2.538 5.893 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.630 -1.747 4.770 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.567 -3.692 5.782 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.191 -2.100 3.562 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.132 -4.050 4.573 1.00 0.00 C ATOM 760 CZ PHE A 49 6.942 -3.252 3.461 1.00 0.00 C ATOM 0 H PHE A 49 4.358 -0.698 9.032 1.00 0.00 H new ATOM 0 HA PHE A 49 6.854 -1.910 8.555 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.946 -3.044 7.768 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.270 -1.608 7.025 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.043 -0.843 4.842 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.717 -4.318 6.649 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.042 -1.474 2.694 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.721 -4.952 4.497 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.381 -3.530 2.514 1.00 0.00 H new ATOM 770 N LEU A 50 8.079 -0.662 6.781 1.00 0.00 N ATOM 771 CA LEU A 50 8.911 0.179 5.931 1.00 0.00 C ATOM 772 C LEU A 50 9.629 -0.657 4.876 1.00 0.00 C ATOM 773 O LEU A 50 10.037 -1.788 5.137 1.00 0.00 O ATOM 774 CB LEU A 50 9.932 0.946 6.774 1.00 0.00 C ATOM 775 CG LEU A 50 10.932 1.785 5.976 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.247 3.001 5.371 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.095 2.211 6.859 1.00 0.00 C ATOM 0 H LEU A 50 8.504 -1.554 7.035 1.00 0.00 H new ATOM 0 HA LEU A 50 8.262 0.893 5.424 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.395 1.603 7.459 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.485 0.233 7.385 1.00 0.00 H new ATOM 0 HG LEU A 50 11.323 1.173 5.164 1.00 0.00 H new ATOM 0 HD11 LEU A 50 10.974 3.585 4.807 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.449 2.675 4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 50 9.827 3.615 6.167 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.796 2.807 6.275 1.00 0.00 H new ATOM 0 HD22 LEU A 50 11.720 2.805 7.692 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.603 1.327 7.243 1.00 0.00 H new ATOM 789 N GLY A 51 9.778 -0.090 3.683 1.00 0.00 N ATOM 790 CA GLY A 51 10.446 -0.793 2.603 1.00 0.00 C ATOM 791 C GLY A 51 11.441 0.085 1.870 1.00 0.00 C ATOM 792 O GLY A 51 11.475 1.299 2.072 1.00 0.00 O ATOM 0 H GLY A 51 9.448 0.845 3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.962 -1.665 3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.701 -1.161 1.897 1.00 0.00 H new ATOM 796 N ASP A 52 12.256 -0.531 1.020 1.00 0.00 N ATOM 797 CA ASP A 52 13.260 0.201 0.256 1.00 0.00 C ATOM 798 C ASP A 52 12.633 0.921 -0.935 1.00 0.00 C ATOM 799 O ASP A 52 13.129 1.958 -1.375 1.00 0.00 O ATOM 800 CB ASP A 52 14.353 -0.752 -0.229 1.00 0.00 C ATOM 801 CG ASP A 52 15.515 -0.021 -0.871 1.00 0.00 C ATOM 802 OD1 ASP A 52 16.587 0.065 -0.234 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.354 0.467 -2.009 1.00 0.00 O ATOM 0 H ASP A 52 12.241 -1.535 0.843 1.00 0.00 H new ATOM 0 HA ASP A 52 13.701 0.950 0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.718 -1.340 0.613 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.927 -1.453 -0.947 1.00 0.00 H new ATOM 808 N ASP A 53 11.542 0.365 -1.454 1.00 0.00 N ATOM 809 CA ASP A 53 10.853 0.957 -2.595 1.00 0.00 C ATOM 810 C ASP A 53 9.361 0.644 -2.553 1.00 0.00 C ATOM 811 O ASP A 53 8.889 -0.055 -1.656 1.00 0.00 O ATOM 812 CB ASP A 53 11.457 0.442 -3.904 1.00 0.00 C ATOM 813 CG ASP A 53 12.595 1.314 -4.397 1.00 0.00 C ATOM 814 OD1 ASP A 53 12.462 2.554 -4.338 1.00 0.00 O ATOM 815 OD2 ASP A 53 13.621 0.756 -4.841 1.00 0.00 O ATOM 0 H ASP A 53 11.117 -0.493 -1.103 1.00 0.00 H new ATOM 0 HA ASP A 53 10.980 2.038 -2.543 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.819 -0.576 -3.758 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.680 0.398 -4.667 1.00 0.00 H new ATOM 820 N THR A 54 8.623 1.164 -3.528 1.00 0.00 N ATOM 821 CA THR A 54 7.184 0.937 -3.601 1.00 0.00 C ATOM 822 C THR A 54 6.875 -0.549 -3.735 1.00 0.00 C ATOM 823 O THR A 54 5.841 -1.024 -3.267 1.00 0.00 O ATOM 824 CB THR A 54 6.580 1.703 -4.780 1.00 0.00 C ATOM 825 OG1 THR A 54 6.875 1.053 -6.004 1.00 0.00 O ATOM 826 CG2 THR A 54 7.077 3.128 -4.886 1.00 0.00 C ATOM 0 H THR A 54 8.997 1.745 -4.278 1.00 0.00 H new ATOM 0 HA THR A 54 6.739 1.302 -2.676 1.00 0.00 H new ATOM 0 HB THR A 54 5.507 1.723 -4.592 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.479 1.557 -6.746 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.609 3.614 -5.743 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.821 3.671 -3.976 1.00 0.00 H new ATOM 0 HG23 THR A 54 8.159 3.127 -5.016 1.00 0.00 H new ATOM 834 N ALA A 55 7.780 -1.279 -4.378 1.00 0.00 N ATOM 835 CA ALA A 55 7.604 -2.712 -4.574 1.00 0.00 C ATOM 836 C ALA A 55 7.607 -3.452 -3.243 1.00 0.00 C ATOM 837 O ALA A 55 6.876 -4.424 -3.057 1.00 0.00 O ATOM 838 CB ALA A 55 8.687 -3.259 -5.492 1.00 0.00 C ATOM 0 H ALA A 55 8.642 -0.902 -4.772 1.00 0.00 H new ATOM 0 HA ALA A 55 6.634 -2.872 -5.045 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.541 -4.331 -5.628 1.00 0.00 H new ATOM 0 HB2 ALA A 55 8.631 -2.759 -6.459 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.666 -3.080 -5.047 1.00 0.00 H new ATOM 844 N SER A 56 8.431 -2.988 -2.317 1.00 0.00 N ATOM 845 CA SER A 56 8.517 -3.609 -1.004 1.00 0.00 C ATOM 846 C SER A 56 7.193 -3.473 -0.262 1.00 0.00 C ATOM 847 O SER A 56 6.805 -4.356 0.503 1.00 0.00 O ATOM 848 CB SER A 56 9.643 -2.972 -0.188 1.00 0.00 C ATOM 849 OG SER A 56 10.836 -3.730 -0.284 1.00 0.00 O ATOM 0 H SER A 56 9.048 -2.186 -2.449 1.00 0.00 H new ATOM 0 HA SER A 56 8.735 -4.669 -1.138 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.824 -1.957 -0.543 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.341 -2.895 0.856 1.00 0.00 H new ATOM 0 HG SER A 56 11.540 -3.300 0.245 1.00 0.00 H new ATOM 855 N ILE A 57 6.500 -2.359 -0.492 1.00 0.00 N ATOM 856 CA ILE A 57 5.221 -2.113 0.156 1.00 0.00 C ATOM 857 C ILE A 57 4.132 -3.000 -0.426 1.00 0.00 C ATOM 858 O ILE A 57 3.379 -3.635 0.307 1.00 0.00 O ATOM 859 CB ILE A 57 4.791 -0.635 0.022 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.831 0.286 0.659 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.428 -0.413 0.657 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.541 1.754 0.447 1.00 0.00 C ATOM 0 H ILE A 57 6.805 -1.616 -1.121 1.00 0.00 H new ATOM 0 HA ILE A 57 5.354 -2.348 1.212 1.00 0.00 H new ATOM 0 HB ILE A 57 4.720 -0.396 -1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.879 0.083 1.729 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.813 0.054 0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.144 0.634 0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.689 -1.041 0.160 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.473 -0.672 1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.318 2.351 0.925 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.522 1.971 -0.621 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.574 2.001 0.884 1.00 0.00 H new ATOM 874 N VAL A 58 4.052 -3.040 -1.749 1.00 0.00 N ATOM 875 CA VAL A 58 3.041 -3.843 -2.417 1.00 0.00 C ATOM 876 C VAL A 58 3.123 -5.301 -1.977 1.00 0.00 C ATOM 877 O VAL A 58 2.102 -5.966 -1.803 1.00 0.00 O ATOM 878 CB VAL A 58 3.161 -3.739 -3.952 1.00 0.00 C ATOM 879 CG1 VAL A 58 3.197 -2.281 -4.388 1.00 0.00 C ATOM 880 CG2 VAL A 58 4.385 -4.482 -4.469 1.00 0.00 C ATOM 0 H VAL A 58 4.672 -2.528 -2.377 1.00 0.00 H new ATOM 0 HA VAL A 58 2.068 -3.447 -2.127 1.00 0.00 H new ATOM 0 HB VAL A 58 2.280 -4.212 -4.385 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.282 -2.228 -5.473 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.280 -1.784 -4.071 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.055 -1.786 -3.932 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.437 -4.387 -5.554 1.00 0.00 H new ATOM 0 HG22 VAL A 58 5.284 -4.056 -4.024 1.00 0.00 H new ATOM 0 HG23 VAL A 58 4.311 -5.536 -4.200 1.00 0.00 H new ATOM 890 N ASN A 59 4.342 -5.784 -1.778 1.00 0.00 N ATOM 891 CA ASN A 59 4.553 -7.154 -1.335 1.00 0.00 C ATOM 892 C ASN A 59 4.097 -7.320 0.112 1.00 0.00 C ATOM 893 O ASN A 59 3.450 -8.303 0.463 1.00 0.00 O ATOM 894 CB ASN A 59 6.028 -7.535 -1.472 1.00 0.00 C ATOM 895 CG ASN A 59 6.321 -8.929 -0.953 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.501 -9.868 -1.729 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.370 -9.071 0.367 1.00 0.00 N ATOM 0 H ASN A 59 5.198 -5.248 -1.916 1.00 0.00 H new ATOM 0 HA ASN A 59 3.961 -7.818 -1.965 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.320 -7.473 -2.520 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.638 -6.813 -0.928 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.563 -9.986 0.775 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.215 -8.265 0.973 1.00 0.00 H new ATOM 904 N HIS A 60 4.449 -6.353 0.951 1.00 0.00 N ATOM 905 CA HIS A 60 4.080 -6.394 2.361 1.00 0.00 C ATOM 906 C HIS A 60 2.579 -6.179 2.557 1.00 0.00 C ATOM 907 O HIS A 60 1.938 -6.902 3.316 1.00 0.00 O ATOM 908 CB HIS A 60 4.871 -5.342 3.150 1.00 0.00 C ATOM 909 CG HIS A 60 4.173 -4.865 4.391 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.113 -5.603 5.555 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.442 -3.749 4.620 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.367 -4.963 6.440 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.949 -3.837 5.893 1.00 0.00 N ATOM 0 H HIS A 60 4.989 -5.531 0.680 1.00 0.00 H new ATOM 0 HA HIS A 60 4.328 -7.386 2.738 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.839 -5.760 3.427 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.067 -4.487 2.503 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.572 -6.501 5.709 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.278 -2.938 3.926 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.139 -5.304 7.439 1.00 0.00 H new ATOM 921 N ILE A 61 2.030 -5.165 1.896 1.00 0.00 N ATOM 922 CA ILE A 61 0.613 -4.846 2.032 1.00 0.00 C ATOM 923 C ILE A 61 -0.280 -6.018 1.660 1.00 0.00 C ATOM 924 O ILE A 61 -1.261 -6.296 2.341 1.00 0.00 O ATOM 925 CB ILE A 61 0.214 -3.626 1.182 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.146 -2.445 1.490 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.245 -3.267 1.435 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.568 -1.082 1.156 1.00 0.00 C ATOM 0 H ILE A 61 2.543 -4.552 1.263 1.00 0.00 H new ATOM 0 HA ILE A 61 0.465 -4.612 3.086 1.00 0.00 H new ATOM 0 HB ILE A 61 0.319 -3.870 0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.402 -2.467 2.549 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.075 -2.577 0.935 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.517 -2.403 0.829 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.879 -4.112 1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.383 -3.029 2.490 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.294 -0.308 1.406 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.339 -1.035 0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.344 -0.923 1.731 1.00 0.00 H new ATOM 940 N ASN A 62 0.047 -6.700 0.580 1.00 0.00 N ATOM 941 CA ASN A 62 -0.757 -7.832 0.150 1.00 0.00 C ATOM 942 C ASN A 62 -0.686 -8.967 1.177 1.00 0.00 C ATOM 943 O ASN A 62 -1.673 -9.661 1.419 1.00 0.00 O ATOM 944 CB ASN A 62 -0.298 -8.321 -1.234 1.00 0.00 C ATOM 945 CG ASN A 62 0.485 -9.614 -1.160 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.052 -10.652 -1.659 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.647 -9.547 -0.531 1.00 0.00 N ATOM 0 H ASN A 62 0.853 -6.496 -0.011 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.795 -7.508 0.074 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.169 -8.463 -1.873 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.318 -7.553 -1.702 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.228 -10.381 -0.443 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.962 -8.662 -0.134 1.00 0.00 H new ATOM 954 N ALA A 63 0.498 -9.160 1.759 1.00 0.00 N ATOM 955 CA ALA A 63 0.709 -10.221 2.740 1.00 0.00 C ATOM 956 C ALA A 63 0.219 -9.838 4.131 1.00 0.00 C ATOM 957 O ALA A 63 -0.408 -10.640 4.824 1.00 0.00 O ATOM 958 CB ALA A 63 2.182 -10.595 2.791 1.00 0.00 C ATOM 0 H ALA A 63 1.325 -8.594 1.567 1.00 0.00 H new ATOM 0 HA ALA A 63 0.120 -11.079 2.418 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.331 -11.387 3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.503 -10.945 1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.769 -9.722 3.075 1.00 0.00 H new ATOM 964 N GLN A 64 0.535 -8.618 4.542 1.00 0.00 N ATOM 965 CA GLN A 64 0.159 -8.131 5.862 1.00 0.00 C ATOM 966 C GLN A 64 -1.162 -7.371 5.839 1.00 0.00 C ATOM 967 O GLN A 64 -1.770 -7.147 6.886 1.00 0.00 O ATOM 968 CB GLN A 64 1.266 -7.240 6.418 1.00 0.00 C ATOM 969 CG GLN A 64 2.463 -8.020 6.932 1.00 0.00 C ATOM 970 CD GLN A 64 2.183 -8.714 8.250 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.481 -8.184 9.320 1.00 0.00 O ATOM 972 NE2 GLN A 64 1.605 -9.908 8.177 1.00 0.00 N ATOM 0 H GLN A 64 1.053 -7.945 3.978 1.00 0.00 H new ATOM 0 HA GLN A 64 0.023 -8.998 6.508 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.596 -6.553 5.639 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.862 -6.633 7.228 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.755 -8.763 6.189 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.308 -7.343 7.054 1.00 0.00 H new ATOM 0 HE21 GLN A 64 1.376 -10.309 7.268 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.391 -10.424 9.030 1.00 0.00 H new ATOM 981 N HIS A 65 -1.608 -6.977 4.653 1.00 0.00 N ATOM 982 CA HIS A 65 -2.869 -6.244 4.535 1.00 0.00 C ATOM 983 C HIS A 65 -3.719 -6.808 3.401 1.00 0.00 C ATOM 984 O HIS A 65 -4.832 -6.285 3.181 1.00 0.00 O ATOM 985 CB HIS A 65 -2.623 -4.746 4.302 1.00 0.00 C ATOM 986 CG HIS A 65 -1.711 -4.099 5.306 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.096 -3.787 6.595 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.424 -3.691 5.197 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.083 -3.216 7.230 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.058 -3.148 6.400 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.265 -7.767 2.742 1.00 0.00 O ATOM 0 H HIS A 65 -1.127 -7.147 3.770 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.406 -6.365 5.476 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.200 -4.611 3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.582 -4.227 4.314 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.016 -3.968 6.996 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.201 -3.778 4.320 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.094 -2.866 8.252 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -8.076 1.507 -0.111 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.789 -2.416 6.676 1.00 0.00 ZN