USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=7 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+ 173:sc= 0 (180deg=-0.0647) 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= -2.83! K(o=-2.8!,f=-1.3) 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= -0.167 X(o=-0.17,f=-0.52) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= 0.0128 X(o=0.013,f=-0.44) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -3.12 K(o=-3.1,f=-0.91) USER MOD Single : A 54 THR OG1 : rot 180:sc= -1.48! USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.54 K(o=-1.5,f=-0.33) USER MOD Single : A 62 ASN : amide:sc= -11! C(o=-11!,f=-21!) USER MOD Single : A 64 GLN : amide:sc= -0.0601 X(o=-0.06,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -10.472 -11.992 -3.404 1.00 0.00 N ATOM 2 CA ASP A 2 -11.278 -10.935 -2.738 1.00 0.00 C ATOM 3 C ASP A 2 -10.457 -10.194 -1.689 1.00 0.00 C ATOM 4 O ASP A 2 -10.544 -10.492 -0.498 1.00 0.00 O ATOM 5 CB ASP A 2 -12.497 -11.592 -2.088 1.00 0.00 C ATOM 6 CG ASP A 2 -13.541 -12.009 -3.105 1.00 0.00 C ATOM 7 OD1 ASP A 2 -14.071 -11.124 -3.809 1.00 0.00 O ATOM 8 OD2 ASP A 2 -13.829 -13.221 -3.197 1.00 0.00 O ATOM 0 HA ASP A 2 -11.595 -10.204 -3.481 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.176 -12.466 -1.522 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.944 -10.898 -1.376 1.00 0.00 H new ATOM 15 N LEU A 3 -9.658 -9.229 -2.136 1.00 0.00 N ATOM 16 CA LEU A 3 -8.827 -8.454 -1.224 1.00 0.00 C ATOM 17 C LEU A 3 -9.600 -7.272 -0.649 1.00 0.00 C ATOM 18 O LEU A 3 -10.266 -6.531 -1.369 1.00 0.00 O ATOM 19 CB LEU A 3 -7.559 -7.972 -1.923 1.00 0.00 C ATOM 20 CG LEU A 3 -6.341 -7.820 -1.007 1.00 0.00 C ATOM 21 CD1 LEU A 3 -6.641 -6.853 0.128 1.00 0.00 C ATOM 22 CD2 LEU A 3 -5.919 -9.173 -0.451 1.00 0.00 C ATOM 0 H LEU A 3 -9.570 -8.967 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.540 -9.106 -0.399 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.311 -8.673 -2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.764 -7.011 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.519 -7.415 -1.597 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.763 -6.759 0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.896 -5.877 -0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.479 -7.230 0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.052 -9.046 0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.741 -9.603 0.122 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.662 -9.840 -1.274 1.00 0.00 H new ATOM 34 N LYS A 4 -9.510 -7.128 0.663 1.00 0.00 N ATOM 35 CA LYS A 4 -10.198 -6.065 1.393 1.00 0.00 C ATOM 36 C LYS A 4 -9.224 -5.026 1.947 1.00 0.00 C ATOM 37 O LYS A 4 -8.436 -5.330 2.842 1.00 0.00 O ATOM 38 CB LYS A 4 -11.021 -6.660 2.537 1.00 0.00 C ATOM 39 CG LYS A 4 -12.182 -5.779 2.972 1.00 0.00 C ATOM 40 CD LYS A 4 -12.067 -5.384 4.437 1.00 0.00 C ATOM 41 CE LYS A 4 -13.417 -5.435 5.135 1.00 0.00 C ATOM 42 NZ LYS A 4 -13.710 -6.791 5.677 1.00 0.00 N ATOM 0 H LYS A 4 -8.957 -7.745 1.258 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.857 -5.560 0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.408 -7.631 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.367 -6.834 3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.210 -4.882 2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.121 -6.308 2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.370 -6.053 4.942 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.655 -4.378 4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.434 -4.708 5.947 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.200 -5.147 4.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.639 -6.785 6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.719 -7.481 4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.977 -7.055 6.366 1.00 0.00 H new ATOM 56 N CYS A 5 -9.283 -3.796 1.435 1.00 0.00 N ATOM 57 CA CYS A 5 -8.399 -2.741 1.927 1.00 0.00 C ATOM 58 C CYS A 5 -8.629 -2.544 3.423 1.00 0.00 C ATOM 59 O CYS A 5 -9.760 -2.334 3.862 1.00 0.00 O ATOM 60 CB CYS A 5 -8.659 -1.424 1.182 1.00 0.00 C ATOM 61 SG CYS A 5 -7.200 -0.364 1.011 1.00 0.00 S ATOM 0 H CYS A 5 -9.922 -3.510 0.693 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.365 -3.037 1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.046 -1.652 0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.437 -0.870 1.708 1.00 0.00 H new ATOM 66 N LYS A 6 -7.559 -2.637 4.207 1.00 0.00 N ATOM 67 CA LYS A 6 -7.666 -2.492 5.655 1.00 0.00 C ATOM 68 C LYS A 6 -7.494 -1.042 6.098 1.00 0.00 C ATOM 69 O LYS A 6 -7.349 -0.767 7.289 1.00 0.00 O ATOM 70 CB LYS A 6 -6.635 -3.378 6.357 1.00 0.00 C ATOM 71 CG LYS A 6 -7.040 -3.778 7.767 1.00 0.00 C ATOM 72 CD LYS A 6 -6.797 -5.256 8.023 1.00 0.00 C ATOM 73 CE LYS A 6 -7.144 -5.639 9.453 1.00 0.00 C ATOM 74 NZ LYS A 6 -8.604 -5.524 9.720 1.00 0.00 N ATOM 0 H LYS A 6 -6.613 -2.811 3.867 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.669 -2.809 5.939 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.477 -4.278 5.763 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.682 -2.851 6.397 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.477 -3.186 8.489 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.095 -3.550 7.921 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.395 -5.849 7.331 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.752 -5.493 7.825 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.820 -6.662 9.644 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.597 -4.997 10.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.815 -5.905 10.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.887 -4.524 9.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.131 -6.063 9.003 1.00 0.00 H new ATOM 88 N TRP A 7 -7.522 -0.113 5.147 1.00 0.00 N ATOM 89 CA TRP A 7 -7.380 1.299 5.475 1.00 0.00 C ATOM 90 C TRP A 7 -8.651 1.816 6.140 1.00 0.00 C ATOM 91 O TRP A 7 -9.757 1.575 5.656 1.00 0.00 O ATOM 92 CB TRP A 7 -7.075 2.115 4.218 1.00 0.00 C ATOM 93 CG TRP A 7 -5.655 1.995 3.756 1.00 0.00 C ATOM 94 CD1 TRP A 7 -4.995 0.846 3.427 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.718 3.063 3.570 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.706 1.135 3.048 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.512 2.489 3.128 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.782 4.450 3.734 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.381 3.252 2.850 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.659 5.207 3.457 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.473 4.607 3.019 1.00 0.00 C ATOM 0 H TRP A 7 -7.641 -0.311 4.153 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.548 1.409 6.170 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.738 1.792 3.415 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.298 3.164 4.413 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.423 -0.145 3.460 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.007 0.452 2.755 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.693 4.922 4.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.464 2.791 2.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.698 6.279 3.581 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.613 5.226 2.810 1.00 0.00 H new ATOM 112 N LYS A 8 -8.489 2.517 7.255 1.00 0.00 N ATOM 113 CA LYS A 8 -9.627 3.056 7.990 1.00 0.00 C ATOM 114 C LYS A 8 -10.345 4.133 7.183 1.00 0.00 C ATOM 115 O LYS A 8 -11.572 4.228 7.210 1.00 0.00 O ATOM 116 CB LYS A 8 -9.166 3.632 9.331 1.00 0.00 C ATOM 117 CG LYS A 8 -8.129 4.734 9.195 1.00 0.00 C ATOM 118 CD LYS A 8 -8.764 6.113 9.287 1.00 0.00 C ATOM 119 CE LYS A 8 -8.567 6.731 10.663 1.00 0.00 C ATOM 120 NZ LYS A 8 -9.864 7.061 11.314 1.00 0.00 N ATOM 0 H LYS A 8 -7.581 2.726 7.670 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.327 2.240 8.170 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.032 4.023 9.866 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.752 2.828 9.939 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.377 4.626 9.977 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.613 4.633 8.240 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.330 6.765 8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.830 6.038 9.070 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.009 6.040 11.295 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.966 7.636 10.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.686 7.480 12.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.386 7.740 10.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.428 6.194 11.424 1.00 0.00 H new ATOM 134 N GLU A 9 -9.573 4.948 6.473 1.00 0.00 N ATOM 135 CA GLU A 9 -10.136 6.025 5.667 1.00 0.00 C ATOM 136 C GLU A 9 -10.512 5.551 4.263 1.00 0.00 C ATOM 137 O GLU A 9 -10.891 6.360 3.415 1.00 0.00 O ATOM 138 CB GLU A 9 -9.141 7.184 5.573 1.00 0.00 C ATOM 139 CG GLU A 9 -9.399 8.291 6.583 1.00 0.00 C ATOM 140 CD GLU A 9 -8.144 9.072 6.923 1.00 0.00 C ATOM 141 OE1 GLU A 9 -7.265 8.512 7.612 1.00 0.00 O ATOM 142 OE2 GLU A 9 -8.041 10.243 6.502 1.00 0.00 O ATOM 0 H GLU A 9 -8.556 4.883 6.439 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.048 6.361 6.160 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.132 6.798 5.719 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.179 7.604 4.568 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.151 8.973 6.186 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.811 7.858 7.494 1.00 0.00 H new ATOM 149 N CYS A 10 -10.404 4.248 4.009 1.00 0.00 N ATOM 150 CA CYS A 10 -10.734 3.710 2.693 1.00 0.00 C ATOM 151 C CYS A 10 -12.025 2.889 2.727 1.00 0.00 C ATOM 152 O CYS A 10 -12.129 1.915 3.473 1.00 0.00 O ATOM 153 CB CYS A 10 -9.588 2.835 2.187 1.00 0.00 C ATOM 154 SG CYS A 10 -9.693 2.411 0.432 1.00 0.00 S ATOM 0 H CYS A 10 -10.094 3.553 4.689 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.885 4.553 2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.645 3.351 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.565 1.914 2.770 1.00 0.00 H new ATOM 159 N PRO A 11 -13.030 3.271 1.914 1.00 0.00 N ATOM 160 CA PRO A 11 -14.308 2.585 1.841 1.00 0.00 C ATOM 161 C PRO A 11 -14.417 1.675 0.616 1.00 0.00 C ATOM 162 O PRO A 11 -15.504 1.210 0.275 1.00 0.00 O ATOM 163 CB PRO A 11 -15.259 3.765 1.696 1.00 0.00 C ATOM 164 CG PRO A 11 -14.500 4.755 0.860 1.00 0.00 C ATOM 165 CD PRO A 11 -13.026 4.424 1.002 1.00 0.00 C ATOM 0 HA PRO A 11 -14.493 1.929 2.691 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.190 3.468 1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.523 4.184 2.667 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.809 4.695 -0.183 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.700 5.773 1.193 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.574 4.177 0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.462 5.261 1.413 1.00 0.00 H new ATOM 173 N GLU A 12 -13.291 1.443 -0.055 1.00 0.00 N ATOM 174 CA GLU A 12 -13.274 0.611 -1.255 1.00 0.00 C ATOM 175 C GLU A 12 -12.707 -0.777 -0.976 1.00 0.00 C ATOM 176 O GLU A 12 -11.771 -0.934 -0.192 1.00 0.00 O ATOM 177 CB GLU A 12 -12.456 1.293 -2.354 1.00 0.00 C ATOM 178 CG GLU A 12 -12.988 2.661 -2.748 1.00 0.00 C ATOM 179 CD GLU A 12 -13.552 2.685 -4.156 1.00 0.00 C ATOM 180 OE1 GLU A 12 -12.842 3.152 -5.072 1.00 0.00 O ATOM 181 OE2 GLU A 12 -14.702 2.236 -4.342 1.00 0.00 O ATOM 0 H GLU A 12 -12.381 1.819 0.211 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.306 0.490 -1.585 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.425 1.397 -2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.440 0.651 -3.235 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.765 2.961 -2.044 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -12.186 3.395 -2.669 1.00 0.00 H new ATOM 188 N SER A 13 -13.280 -1.779 -1.636 1.00 0.00 N ATOM 189 CA SER A 13 -12.838 -3.160 -1.478 1.00 0.00 C ATOM 190 C SER A 13 -12.271 -3.695 -2.792 1.00 0.00 C ATOM 191 O SER A 13 -12.502 -3.122 -3.856 1.00 0.00 O ATOM 192 CB SER A 13 -14.000 -4.040 -1.013 1.00 0.00 C ATOM 193 OG SER A 13 -14.609 -3.509 0.152 1.00 0.00 O ATOM 0 H SER A 13 -14.055 -1.659 -2.288 1.00 0.00 H new ATOM 0 HA SER A 13 -12.052 -3.184 -0.723 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.740 -4.121 -1.809 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.638 -5.048 -0.811 1.00 0.00 H new ATOM 0 HG SER A 13 -15.349 -4.089 0.427 1.00 0.00 H new ATOM 199 N ALA A 14 -11.527 -4.793 -2.709 1.00 0.00 N ATOM 200 CA ALA A 14 -10.924 -5.401 -3.892 1.00 0.00 C ATOM 201 C ALA A 14 -11.499 -6.791 -4.155 1.00 0.00 C ATOM 202 O ALA A 14 -12.004 -7.447 -3.244 1.00 0.00 O ATOM 203 CB ALA A 14 -9.411 -5.471 -3.733 1.00 0.00 C ATOM 0 H ALA A 14 -11.327 -5.281 -1.836 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.161 -4.775 -4.752 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.972 -5.926 -4.621 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.012 -4.465 -3.606 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.165 -6.072 -2.858 1.00 0.00 H new ATOM 209 N SER A 15 -11.420 -7.232 -5.408 1.00 0.00 N ATOM 210 CA SER A 15 -11.934 -8.543 -5.794 1.00 0.00 C ATOM 211 C SER A 15 -10.839 -9.606 -5.733 1.00 0.00 C ATOM 212 O SER A 15 -11.125 -10.795 -5.591 1.00 0.00 O ATOM 213 CB SER A 15 -12.528 -8.486 -7.203 1.00 0.00 C ATOM 214 OG SER A 15 -13.928 -8.273 -7.158 1.00 0.00 O ATOM 0 H SER A 15 -11.005 -6.701 -6.173 1.00 0.00 H new ATOM 0 HA SER A 15 -12.716 -8.818 -5.086 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.053 -7.685 -7.769 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.315 -9.417 -7.729 1.00 0.00 H new ATOM 0 HG SER A 15 -14.283 -8.239 -8.071 1.00 0.00 H new ATOM 220 N SER A 16 -9.586 -9.173 -5.840 1.00 0.00 N ATOM 221 CA SER A 16 -8.453 -10.092 -5.796 1.00 0.00 C ATOM 222 C SER A 16 -7.291 -9.482 -5.016 1.00 0.00 C ATOM 223 O SER A 16 -7.213 -8.264 -4.856 1.00 0.00 O ATOM 224 CB SER A 16 -8.000 -10.446 -7.213 1.00 0.00 C ATOM 225 OG SER A 16 -9.111 -10.715 -8.051 1.00 0.00 O ATOM 0 H SER A 16 -9.330 -8.193 -5.958 1.00 0.00 H new ATOM 0 HA SER A 16 -8.773 -11.001 -5.288 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.418 -9.623 -7.628 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.345 -11.316 -7.182 1.00 0.00 H new ATOM 0 HG SER A 16 -8.795 -10.937 -8.952 1.00 0.00 H new ATOM 231 N LEU A 17 -6.387 -10.333 -4.534 1.00 0.00 N ATOM 232 CA LEU A 17 -5.228 -9.869 -3.773 1.00 0.00 C ATOM 233 C LEU A 17 -4.505 -8.756 -4.522 1.00 0.00 C ATOM 234 O LEU A 17 -4.051 -7.778 -3.928 1.00 0.00 O ATOM 235 CB LEU A 17 -4.267 -11.029 -3.509 1.00 0.00 C ATOM 236 CG LEU A 17 -2.999 -10.657 -2.737 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.169 -10.955 -1.255 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.795 -11.399 -3.298 1.00 0.00 C ATOM 0 H LEU A 17 -6.434 -11.345 -4.656 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.580 -9.476 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.798 -11.802 -2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.977 -11.465 -4.465 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.827 -9.587 -2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.257 -10.684 -0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.005 -10.377 -0.861 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.367 -12.018 -1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.903 -11.122 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.958 -12.473 -3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.661 -11.134 -4.347 1.00 0.00 H new ATOM 250 N PHE A 18 -4.417 -8.917 -5.833 1.00 0.00 N ATOM 251 CA PHE A 18 -3.769 -7.941 -6.693 1.00 0.00 C ATOM 252 C PHE A 18 -4.557 -6.635 -6.728 1.00 0.00 C ATOM 253 O PHE A 18 -3.977 -5.557 -6.863 1.00 0.00 O ATOM 254 CB PHE A 18 -3.616 -8.502 -8.110 1.00 0.00 C ATOM 255 CG PHE A 18 -2.189 -8.772 -8.496 1.00 0.00 C ATOM 256 CD1 PHE A 18 -1.684 -10.062 -8.474 1.00 0.00 C ATOM 257 CD2 PHE A 18 -1.353 -7.735 -8.880 1.00 0.00 C ATOM 258 CE1 PHE A 18 -0.372 -10.314 -8.828 1.00 0.00 C ATOM 259 CE2 PHE A 18 -0.040 -7.981 -9.235 1.00 0.00 C ATOM 260 CZ PHE A 18 0.451 -9.272 -9.209 1.00 0.00 C ATOM 0 H PHE A 18 -4.792 -9.726 -6.329 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.780 -7.733 -6.284 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.187 -9.427 -8.190 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.049 -7.798 -8.820 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.323 -10.880 -8.177 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.732 -6.724 -8.902 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.009 -11.324 -8.807 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.601 -7.165 -9.532 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.477 -9.466 -9.486 1.00 0.00 H new ATOM 270 N ASP A 19 -5.884 -6.734 -6.640 1.00 0.00 N ATOM 271 CA ASP A 19 -6.730 -5.547 -6.700 1.00 0.00 C ATOM 272 C ASP A 19 -6.383 -4.551 -5.596 1.00 0.00 C ATOM 273 O ASP A 19 -6.241 -3.361 -5.870 1.00 0.00 O ATOM 274 CB ASP A 19 -8.205 -5.938 -6.598 1.00 0.00 C ATOM 275 CG ASP A 19 -8.697 -6.667 -7.833 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.815 -6.358 -8.298 1.00 0.00 O ATOM 277 OD2 ASP A 19 -7.966 -7.546 -8.335 1.00 0.00 O ATOM 0 H ASP A 19 -6.389 -7.613 -6.528 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.548 -5.065 -7.661 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.350 -6.572 -5.723 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.806 -5.042 -6.445 1.00 0.00 H new ATOM 282 N LEU A 20 -6.219 -5.021 -4.358 1.00 0.00 N ATOM 283 CA LEU A 20 -5.859 -4.121 -3.268 1.00 0.00 C ATOM 284 C LEU A 20 -4.399 -3.710 -3.380 1.00 0.00 C ATOM 285 O LEU A 20 -4.043 -2.560 -3.124 1.00 0.00 O ATOM 286 CB LEU A 20 -6.120 -4.762 -1.906 1.00 0.00 C ATOM 287 CG LEU A 20 -6.735 -3.821 -0.868 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.727 -2.761 -0.449 1.00 0.00 C ATOM 289 CD2 LEU A 20 -7.998 -3.172 -1.421 1.00 0.00 C ATOM 0 H LEU A 20 -6.328 -5.999 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.487 -3.234 -3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.784 -5.616 -2.042 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.179 -5.149 -1.515 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.006 -4.404 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.180 -2.100 0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.851 -3.243 -0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.427 -2.180 -1.321 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.423 -2.506 -0.670 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.752 -2.600 -2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.724 -3.945 -1.673 1.00 0.00 H new ATOM 301 N GLN A 21 -3.558 -4.664 -3.762 1.00 0.00 N ATOM 302 CA GLN A 21 -2.130 -4.416 -3.908 1.00 0.00 C ATOM 303 C GLN A 21 -1.877 -3.278 -4.893 1.00 0.00 C ATOM 304 O GLN A 21 -1.121 -2.350 -4.603 1.00 0.00 O ATOM 305 CB GLN A 21 -1.434 -5.693 -4.386 1.00 0.00 C ATOM 306 CG GLN A 21 -0.812 -6.506 -3.263 1.00 0.00 C ATOM 307 CD GLN A 21 0.387 -7.313 -3.723 1.00 0.00 C ATOM 308 OE1 GLN A 21 0.364 -7.927 -4.790 1.00 0.00 O ATOM 309 NE2 GLN A 21 1.442 -7.317 -2.918 1.00 0.00 N ATOM 0 H GLN A 21 -3.843 -5.620 -3.977 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.724 -4.124 -2.940 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.157 -6.314 -4.915 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -0.657 -5.427 -5.103 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.507 -5.835 -2.459 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.562 -7.180 -2.849 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.418 -6.794 -2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.277 -7.843 -3.175 1.00 0.00 H new ATOM 318 N ARG A 22 -2.521 -3.350 -6.052 1.00 0.00 N ATOM 319 CA ARG A 22 -2.376 -2.320 -7.074 1.00 0.00 C ATOM 320 C ARG A 22 -3.107 -1.042 -6.669 1.00 0.00 C ATOM 321 O ARG A 22 -2.593 0.063 -6.841 1.00 0.00 O ATOM 322 CB ARG A 22 -2.911 -2.823 -8.416 1.00 0.00 C ATOM 323 CG ARG A 22 -2.031 -3.878 -9.065 1.00 0.00 C ATOM 324 CD ARG A 22 -2.652 -4.407 -10.348 1.00 0.00 C ATOM 325 NE ARG A 22 -3.898 -5.127 -10.097 1.00 0.00 N ATOM 326 CZ ARG A 22 -4.478 -5.935 -10.982 1.00 0.00 C ATOM 327 NH1 ARG A 22 -3.930 -6.129 -12.175 1.00 0.00 N ATOM 328 NH2 ARG A 22 -5.611 -6.552 -10.672 1.00 0.00 N ATOM 0 H ARG A 22 -3.149 -4.112 -6.308 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.315 -2.093 -7.176 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.909 -3.235 -8.268 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.013 -1.978 -9.097 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.051 -3.453 -9.282 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.874 -4.702 -8.369 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.844 -3.576 -11.027 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.945 -5.070 -10.847 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.350 -5.004 -9.191 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.059 -5.658 -12.419 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.380 -6.749 -12.848 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.037 -6.407 -9.756 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.056 -7.171 -11.349 1.00 0.00 H new ATOM 342 N HIS A 23 -4.315 -1.206 -6.140 1.00 0.00 N ATOM 343 CA HIS A 23 -5.137 -0.075 -5.718 1.00 0.00 C ATOM 344 C HIS A 23 -4.428 0.766 -4.659 1.00 0.00 C ATOM 345 O HIS A 23 -4.505 1.992 -4.679 1.00 0.00 O ATOM 346 CB HIS A 23 -6.488 -0.586 -5.188 1.00 0.00 C ATOM 347 CG HIS A 23 -7.076 0.220 -4.066 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.100 1.128 -4.242 1.00 0.00 N ATOM 349 CD2 HIS A 23 -6.790 0.232 -2.743 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.418 1.662 -3.075 1.00 0.00 C ATOM 351 NE2 HIS A 23 -7.638 1.133 -2.149 1.00 0.00 N ATOM 0 H HIS A 23 -4.750 -2.117 -5.992 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.309 0.566 -6.582 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.200 -0.606 -6.013 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.363 -1.615 -4.850 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.543 1.352 -5.133 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.034 -0.358 -2.247 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.185 2.404 -2.907 1.00 0.00 H new ATOM 359 N LEU A 24 -3.756 0.106 -3.726 1.00 0.00 N ATOM 360 CA LEU A 24 -3.063 0.810 -2.655 1.00 0.00 C ATOM 361 C LEU A 24 -1.920 1.675 -3.178 1.00 0.00 C ATOM 362 O LEU A 24 -1.757 2.818 -2.752 1.00 0.00 O ATOM 363 CB LEU A 24 -2.542 -0.178 -1.611 1.00 0.00 C ATOM 364 CG LEU A 24 -2.945 0.142 -0.170 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.109 -1.135 0.638 1.00 0.00 C ATOM 366 CD2 LEU A 24 -1.919 1.064 0.478 1.00 0.00 C ATOM 0 H LEU A 24 -3.676 -0.910 -3.688 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.789 1.475 -2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.904 -1.175 -1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.454 -0.209 -1.671 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.906 0.657 -0.187 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.396 -0.885 1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.883 -1.755 0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.166 -1.682 0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.221 1.282 1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.944 0.577 0.483 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.857 1.994 -0.087 1.00 0.00 H new ATOM 378 N LEU A 25 -1.122 1.131 -4.085 1.00 0.00 N ATOM 379 CA LEU A 25 0.007 1.874 -4.631 1.00 0.00 C ATOM 380 C LEU A 25 -0.458 3.068 -5.463 1.00 0.00 C ATOM 381 O LEU A 25 0.087 4.164 -5.349 1.00 0.00 O ATOM 382 CB LEU A 25 0.887 0.950 -5.481 1.00 0.00 C ATOM 383 CG LEU A 25 2.260 0.640 -4.885 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.112 -0.177 -3.612 1.00 0.00 C ATOM 385 CD2 LEU A 25 3.127 -0.096 -5.896 1.00 0.00 C ATOM 0 H LEU A 25 -1.232 0.187 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 25 0.591 2.256 -3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.356 0.011 -5.640 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.027 1.406 -6.461 1.00 0.00 H new ATOM 0 HG LEU A 25 2.750 1.581 -4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.098 -0.390 -3.200 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.528 0.386 -2.884 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.603 -1.114 -3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.101 -0.308 -5.454 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.644 -1.032 -6.177 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.258 0.524 -6.783 1.00 0.00 H new ATOM 397 N LYS A 26 -1.457 2.850 -6.306 1.00 0.00 N ATOM 398 CA LYS A 26 -1.979 3.913 -7.160 1.00 0.00 C ATOM 399 C LYS A 26 -2.912 4.866 -6.413 1.00 0.00 C ATOM 400 O LYS A 26 -2.886 6.077 -6.638 1.00 0.00 O ATOM 401 CB LYS A 26 -2.725 3.307 -8.346 1.00 0.00 C ATOM 402 CG LYS A 26 -1.957 2.197 -9.043 1.00 0.00 C ATOM 403 CD LYS A 26 -0.660 2.709 -9.650 1.00 0.00 C ATOM 404 CE LYS A 26 0.498 1.764 -9.370 1.00 0.00 C ATOM 405 NZ LYS A 26 1.747 2.500 -9.028 1.00 0.00 N ATOM 0 H LYS A 26 -1.923 1.950 -6.419 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.122 4.493 -7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.682 2.915 -8.001 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.945 4.094 -9.067 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.737 1.403 -8.330 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.578 1.760 -9.825 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.783 2.827 -10.727 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.432 3.695 -9.245 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.233 1.098 -8.549 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.674 1.137 -10.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.512 1.820 -8.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.015 3.116 -9.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.587 3.079 -8.179 1.00 0.00 H new ATOM 419 N ASP A 27 -3.768 4.308 -5.565 1.00 0.00 N ATOM 420 CA ASP A 27 -4.750 5.101 -4.830 1.00 0.00 C ATOM 421 C ASP A 27 -4.194 5.746 -3.561 1.00 0.00 C ATOM 422 O ASP A 27 -4.469 6.914 -3.286 1.00 0.00 O ATOM 423 CB ASP A 27 -5.950 4.225 -4.472 1.00 0.00 C ATOM 424 CG ASP A 27 -7.173 5.040 -4.101 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.769 5.663 -5.005 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.536 5.055 -2.905 1.00 0.00 O ATOM 0 H ASP A 27 -3.803 3.308 -5.368 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.045 5.917 -5.490 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.190 3.580 -5.317 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.685 3.574 -3.639 1.00 0.00 H new ATOM 431 N HIS A 28 -3.450 4.984 -2.769 1.00 0.00 N ATOM 432 CA HIS A 28 -2.914 5.507 -1.512 1.00 0.00 C ATOM 433 C HIS A 28 -1.510 6.092 -1.662 1.00 0.00 C ATOM 434 O HIS A 28 -0.897 6.497 -0.675 1.00 0.00 O ATOM 435 CB HIS A 28 -2.927 4.422 -0.432 1.00 0.00 C ATOM 436 CG HIS A 28 -4.306 3.955 -0.073 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.108 4.601 0.845 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.027 2.899 -0.518 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.260 3.959 0.949 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.233 2.923 0.131 1.00 0.00 N ATOM 0 H HIS A 28 -3.205 4.014 -2.968 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.566 6.327 -1.210 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.341 3.570 -0.777 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.437 4.805 0.463 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.853 5.442 1.363 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.710 2.171 -1.250 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.082 4.235 1.593 1.00 0.00 H new ATOM 448 N VAL A 29 -1.004 6.155 -2.890 1.00 0.00 N ATOM 449 CA VAL A 29 0.321 6.717 -3.129 1.00 0.00 C ATOM 450 C VAL A 29 0.377 7.440 -4.467 1.00 0.00 C ATOM 451 O VAL A 29 0.615 6.835 -5.512 1.00 0.00 O ATOM 452 CB VAL A 29 1.425 5.641 -3.061 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.731 6.149 -3.660 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.631 5.212 -1.621 1.00 0.00 C ATOM 0 H VAL A 29 -1.486 5.827 -3.727 1.00 0.00 H new ATOM 0 HA VAL A 29 0.506 7.438 -2.332 1.00 0.00 H new ATOM 0 HB VAL A 29 1.106 4.781 -3.650 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.488 5.368 -3.597 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.572 6.417 -4.705 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.068 7.026 -3.108 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.411 4.452 -1.576 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.929 6.074 -1.024 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.701 4.801 -1.227 1.00 0.00 H new ATOM 464 N SER A 30 0.154 8.745 -4.414 1.00 0.00 N ATOM 465 CA SER A 30 0.172 9.582 -5.602 1.00 0.00 C ATOM 466 C SER A 30 1.597 9.791 -6.105 1.00 0.00 C ATOM 467 O SER A 30 1.821 9.978 -7.301 1.00 0.00 O ATOM 468 CB SER A 30 -0.471 10.929 -5.284 1.00 0.00 C ATOM 469 OG SER A 30 -0.655 11.701 -6.458 1.00 0.00 O ATOM 0 H SER A 30 -0.043 9.250 -3.550 1.00 0.00 H new ATOM 0 HA SER A 30 -0.393 9.081 -6.388 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.433 10.769 -4.797 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.156 11.477 -4.580 1.00 0.00 H new ATOM 0 HG SER A 30 -1.070 12.558 -6.225 1.00 0.00 H new ATOM 475 N GLN A 31 2.555 9.766 -5.184 1.00 0.00 N ATOM 476 CA GLN A 31 3.957 9.960 -5.535 1.00 0.00 C ATOM 477 C GLN A 31 4.168 11.342 -6.150 1.00 0.00 C ATOM 478 O GLN A 31 3.746 11.603 -7.277 1.00 0.00 O ATOM 479 CB GLN A 31 4.418 8.865 -6.504 1.00 0.00 C ATOM 480 CG GLN A 31 5.795 9.112 -7.102 1.00 0.00 C ATOM 481 CD GLN A 31 5.751 9.338 -8.601 1.00 0.00 C ATOM 482 OE1 GLN A 31 4.755 9.822 -9.138 1.00 0.00 O ATOM 483 NE2 GLN A 31 6.833 8.986 -9.285 1.00 0.00 N ATOM 0 H GLN A 31 2.386 9.613 -4.190 1.00 0.00 H new ATOM 0 HA GLN A 31 4.555 9.894 -4.626 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.426 7.909 -5.980 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.692 8.779 -7.312 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.245 9.981 -6.621 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.438 8.259 -6.886 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.637 8.588 -8.799 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.861 9.113 -10.297 1.00 0.00 H new ATOM 492 N ASP A 32 4.816 12.225 -5.396 1.00 0.00 N ATOM 493 CA ASP A 32 5.076 13.584 -5.858 1.00 0.00 C ATOM 494 C ASP A 32 5.974 13.592 -7.089 1.00 0.00 C ATOM 495 O ASP A 32 5.787 14.399 -7.999 1.00 0.00 O ATOM 496 CB ASP A 32 5.733 14.401 -4.745 1.00 0.00 C ATOM 497 CG ASP A 32 5.222 15.828 -4.695 1.00 0.00 C ATOM 498 OD1 ASP A 32 3.988 16.019 -4.742 1.00 0.00 O ATOM 499 OD2 ASP A 32 6.055 16.754 -4.610 1.00 0.00 O ATOM 0 H ASP A 32 5.171 12.023 -4.461 1.00 0.00 H new ATOM 0 HA ASP A 32 4.119 14.030 -6.128 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.547 13.918 -3.786 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.813 14.410 -4.894 1.00 0.00 H new ATOM 504 N PHE A 33 6.955 12.698 -7.107 1.00 0.00 N ATOM 505 CA PHE A 33 7.885 12.616 -8.225 1.00 0.00 C ATOM 506 C PHE A 33 8.875 11.471 -8.029 1.00 0.00 C ATOM 507 O PHE A 33 8.693 10.622 -7.156 1.00 0.00 O ATOM 508 CB PHE A 33 8.636 13.943 -8.380 1.00 0.00 C ATOM 509 CG PHE A 33 8.205 14.742 -9.576 1.00 0.00 C ATOM 510 CD1 PHE A 33 7.813 16.064 -9.438 1.00 0.00 C ATOM 511 CD2 PHE A 33 8.192 14.171 -10.839 1.00 0.00 C ATOM 512 CE1 PHE A 33 7.416 16.802 -10.537 1.00 0.00 C ATOM 513 CE2 PHE A 33 7.796 14.904 -11.942 1.00 0.00 C ATOM 514 CZ PHE A 33 7.407 16.221 -11.790 1.00 0.00 C ATOM 0 H PHE A 33 7.126 12.022 -6.363 1.00 0.00 H new ATOM 0 HA PHE A 33 7.314 12.420 -9.132 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.488 14.542 -7.481 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.704 13.740 -8.455 1.00 0.00 H new ATOM 0 HD1 PHE A 33 7.818 16.523 -8.460 1.00 0.00 H new ATOM 0 HD2 PHE A 33 8.495 13.142 -10.963 1.00 0.00 H new ATOM 0 HE1 PHE A 33 7.113 17.832 -10.416 1.00 0.00 H new ATOM 0 HE2 PHE A 33 7.791 14.448 -12.921 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.096 16.796 -12.650 1.00 0.00 H new ATOM 524 N LYS A 34 9.921 11.457 -8.847 1.00 0.00 N ATOM 525 CA LYS A 34 10.942 10.419 -8.768 1.00 0.00 C ATOM 526 C LYS A 34 11.877 10.664 -7.587 1.00 0.00 C ATOM 527 O LYS A 34 12.747 11.533 -7.642 1.00 0.00 O ATOM 528 CB LYS A 34 11.748 10.366 -10.067 1.00 0.00 C ATOM 529 CG LYS A 34 10.885 10.293 -11.317 1.00 0.00 C ATOM 530 CD LYS A 34 11.729 10.096 -12.566 1.00 0.00 C ATOM 531 CE LYS A 34 12.271 8.679 -12.654 1.00 0.00 C ATOM 532 NZ LYS A 34 13.505 8.607 -13.484 1.00 0.00 N ATOM 0 H LYS A 34 10.084 12.154 -9.574 1.00 0.00 H new ATOM 0 HA LYS A 34 10.440 9.463 -8.620 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.384 11.249 -10.126 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.408 9.499 -10.040 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.175 9.471 -11.223 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.302 11.209 -11.412 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.129 10.313 -13.450 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.558 10.804 -12.562 1.00 0.00 H new ATOM 0 HE2 LYS A 34 12.486 8.310 -11.651 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.509 8.025 -13.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.843 7.624 -13.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.295 8.935 -14.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.241 9.211 -13.065 1.00 0.00 H new ATOM 546 N HIS A 35 11.690 9.892 -6.522 1.00 0.00 N ATOM 547 CA HIS A 35 12.517 10.024 -5.328 1.00 0.00 C ATOM 548 C HIS A 35 13.920 9.470 -5.573 1.00 0.00 C ATOM 549 O HIS A 35 14.080 8.428 -6.210 1.00 0.00 O ATOM 550 CB HIS A 35 11.867 9.298 -4.150 1.00 0.00 C ATOM 551 CG HIS A 35 10.438 9.683 -3.925 1.00 0.00 C ATOM 552 ND1 HIS A 35 9.382 9.066 -4.562 1.00 0.00 N ATOM 553 CD2 HIS A 35 9.891 10.631 -3.127 1.00 0.00 C ATOM 554 CE1 HIS A 35 8.248 9.617 -4.167 1.00 0.00 C ATOM 555 NE2 HIS A 35 8.529 10.568 -3.296 1.00 0.00 N ATOM 0 H HIS A 35 10.973 9.169 -6.461 1.00 0.00 H new ATOM 0 HA HIS A 35 12.602 11.084 -5.090 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.923 8.223 -4.321 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.438 9.507 -3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.426 11.310 -2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.260 9.337 -4.500 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.845 11.160 -2.825 1.00 0.00 H new ATOM 564 N PRO A 36 14.959 10.160 -5.070 1.00 0.00 N ATOM 565 CA PRO A 36 16.350 9.725 -5.241 1.00 0.00 C ATOM 566 C PRO A 36 16.672 8.481 -4.421 1.00 0.00 C ATOM 567 O PRO A 36 17.419 7.609 -4.865 1.00 0.00 O ATOM 568 CB PRO A 36 17.160 10.921 -4.738 1.00 0.00 C ATOM 569 CG PRO A 36 16.259 11.609 -3.772 1.00 0.00 C ATOM 570 CD PRO A 36 14.863 11.412 -4.295 1.00 0.00 C ATOM 0 HA PRO A 36 16.567 9.450 -6.273 1.00 0.00 H new ATOM 0 HB2 PRO A 36 18.084 10.599 -4.258 1.00 0.00 H new ATOM 0 HB3 PRO A 36 17.440 11.582 -5.558 1.00 0.00 H new ATOM 0 HG2 PRO A 36 16.364 11.188 -2.772 1.00 0.00 H new ATOM 0 HG3 PRO A 36 16.502 12.669 -3.698 1.00 0.00 H new ATOM 0 HD2 PRO A 36 14.139 11.328 -3.485 1.00 0.00 H new ATOM 0 HD3 PRO A 36 14.547 12.247 -4.920 1.00 0.00 H new ATOM 578 N MET A 37 16.103 8.405 -3.222 1.00 0.00 N ATOM 579 CA MET A 37 16.329 7.268 -2.338 1.00 0.00 C ATOM 580 C MET A 37 15.425 7.348 -1.111 1.00 0.00 C ATOM 581 O MET A 37 15.894 7.280 0.026 1.00 0.00 O ATOM 582 CB MET A 37 17.797 7.216 -1.907 1.00 0.00 C ATOM 583 CG MET A 37 18.226 8.409 -1.068 1.00 0.00 C ATOM 584 SD MET A 37 19.588 9.331 -1.809 1.00 0.00 S ATOM 585 CE MET A 37 20.050 10.401 -0.450 1.00 0.00 C ATOM 0 H MET A 37 15.482 9.118 -2.840 1.00 0.00 H new ATOM 0 HA MET A 37 16.087 6.357 -2.885 1.00 0.00 H new ATOM 0 HB2 MET A 37 17.968 6.302 -1.339 1.00 0.00 H new ATOM 0 HB3 MET A 37 18.426 7.162 -2.795 1.00 0.00 H new ATOM 0 HG2 MET A 37 17.375 9.075 -0.930 1.00 0.00 H new ATOM 0 HG3 MET A 37 18.523 8.063 -0.078 1.00 0.00 H new ATOM 0 HE1 MET A 37 20.883 11.035 -0.753 1.00 0.00 H new ATOM 0 HE2 MET A 37 19.200 11.025 -0.173 1.00 0.00 H new ATOM 0 HE3 MET A 37 20.348 9.795 0.405 1.00 0.00 H new ATOM 595 N GLU A 38 14.126 7.495 -1.350 1.00 0.00 N ATOM 596 CA GLU A 38 13.155 7.587 -0.266 1.00 0.00 C ATOM 597 C GLU A 38 12.294 6.326 -0.194 1.00 0.00 C ATOM 598 O GLU A 38 11.334 6.180 -0.950 1.00 0.00 O ATOM 599 CB GLU A 38 12.266 8.818 -0.457 1.00 0.00 C ATOM 600 CG GLU A 38 12.175 9.701 0.777 1.00 0.00 C ATOM 601 CD GLU A 38 11.783 11.127 0.445 1.00 0.00 C ATOM 602 OE1 GLU A 38 10.706 11.568 0.897 1.00 0.00 O ATOM 603 OE2 GLU A 38 12.554 11.805 -0.267 1.00 0.00 O ATOM 0 H GLU A 38 13.722 7.553 -2.285 1.00 0.00 H new ATOM 0 HA GLU A 38 13.702 7.683 0.672 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.651 9.408 -1.288 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.264 8.492 -0.735 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.446 9.279 1.468 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.137 9.702 1.290 1.00 0.00 H new ATOM 610 N PRO A 39 12.626 5.394 0.718 1.00 0.00 N ATOM 611 CA PRO A 39 11.874 4.144 0.878 1.00 0.00 C ATOM 612 C PRO A 39 10.393 4.389 1.135 1.00 0.00 C ATOM 613 O PRO A 39 10.008 5.437 1.654 1.00 0.00 O ATOM 614 CB PRO A 39 12.520 3.489 2.101 1.00 0.00 C ATOM 615 CG PRO A 39 13.888 4.072 2.168 1.00 0.00 C ATOM 616 CD PRO A 39 13.758 5.480 1.660 1.00 0.00 C ATOM 0 HA PRO A 39 11.914 3.531 -0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 39 11.955 3.702 3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.557 2.405 1.995 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.269 4.058 3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 39 14.587 3.499 1.559 1.00 0.00 H new ATOM 0 HD2 PRO A 39 13.557 6.183 2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 39 14.669 5.816 1.165 1.00 0.00 H new ATOM 624 N LEU A 40 9.566 3.415 0.772 1.00 0.00 N ATOM 625 CA LEU A 40 8.127 3.527 0.968 1.00 0.00 C ATOM 626 C LEU A 40 7.693 2.805 2.239 1.00 0.00 C ATOM 627 O LEU A 40 7.636 1.576 2.283 1.00 0.00 O ATOM 628 CB LEU A 40 7.376 2.965 -0.241 1.00 0.00 C ATOM 629 CG LEU A 40 6.381 3.933 -0.887 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.011 4.625 -2.087 1.00 0.00 C ATOM 631 CD2 LEU A 40 5.108 3.203 -1.294 1.00 0.00 C ATOM 0 H LEU A 40 9.867 2.541 0.341 1.00 0.00 H new ATOM 0 HA LEU A 40 7.882 4.584 1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.104 2.659 -0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 40 6.840 2.067 0.067 1.00 0.00 H new ATOM 0 HG LEU A 40 6.117 4.694 -0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.289 5.309 -2.533 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.889 5.184 -1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.306 3.878 -2.824 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.414 3.909 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.352 2.418 -2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.646 2.759 -0.413 1.00 0.00 H new ATOM 643 N ALA A 41 7.388 3.584 3.269 1.00 0.00 N ATOM 644 CA ALA A 41 6.955 3.039 4.549 1.00 0.00 C ATOM 645 C ALA A 41 5.456 2.766 4.548 1.00 0.00 C ATOM 646 O ALA A 41 4.702 3.428 3.835 1.00 0.00 O ATOM 647 CB ALA A 41 7.320 3.992 5.678 1.00 0.00 C ATOM 0 H ALA A 41 7.433 4.603 3.242 1.00 0.00 H new ATOM 0 HA ALA A 41 7.470 2.092 4.707 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.991 3.573 6.629 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.400 4.134 5.699 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.830 4.952 5.516 1.00 0.00 H new ATOM 653 N CYS A 42 5.022 1.795 5.349 1.00 0.00 N ATOM 654 CA CYS A 42 3.603 1.461 5.423 1.00 0.00 C ATOM 655 C CYS A 42 2.825 2.678 5.896 1.00 0.00 C ATOM 656 O CYS A 42 3.306 3.452 6.724 1.00 0.00 O ATOM 657 CB CYS A 42 3.358 0.290 6.376 1.00 0.00 C ATOM 658 SG CYS A 42 1.978 -0.780 5.896 1.00 0.00 S ATOM 0 H CYS A 42 5.625 1.232 5.949 1.00 0.00 H new ATOM 0 HA CYS A 42 3.266 1.164 4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.265 -0.311 6.436 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.169 0.682 7.375 1.00 0.00 H new ATOM 663 N ASN A 43 1.642 2.865 5.337 1.00 0.00 N ATOM 664 CA ASN A 43 0.821 4.016 5.670 1.00 0.00 C ATOM 665 C ASN A 43 -0.409 3.625 6.481 1.00 0.00 C ATOM 666 O ASN A 43 -1.477 4.217 6.329 1.00 0.00 O ATOM 667 CB ASN A 43 0.413 4.727 4.380 1.00 0.00 C ATOM 668 CG ASN A 43 1.621 5.130 3.552 1.00 0.00 C ATOM 669 OD1 ASN A 43 1.889 6.318 3.368 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.360 4.143 3.042 1.00 0.00 N ATOM 0 H ASN A 43 1.228 2.234 4.650 1.00 0.00 H new ATOM 0 HA ASN A 43 1.408 4.690 6.294 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.229 4.072 3.791 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.173 5.613 4.623 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.181 4.360 2.477 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.104 3.171 3.218 1.00 0.00 H new ATOM 677 N TRP A 44 -0.250 2.637 7.356 1.00 0.00 N ATOM 678 CA TRP A 44 -1.350 2.190 8.198 1.00 0.00 C ATOM 679 C TRP A 44 -1.312 2.890 9.553 1.00 0.00 C ATOM 680 O TRP A 44 -0.245 3.243 10.056 1.00 0.00 O ATOM 681 CB TRP A 44 -1.320 0.673 8.375 1.00 0.00 C ATOM 682 CG TRP A 44 -2.461 -0.013 7.686 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.703 -0.257 8.197 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.466 -0.533 6.354 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.477 -0.905 7.266 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.740 -1.086 6.125 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.516 -0.588 5.332 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.085 -1.685 4.916 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.859 -1.181 4.134 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.135 -1.723 3.934 1.00 0.00 C ATOM 0 H TRP A 44 0.626 2.134 7.499 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.284 2.455 7.702 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.379 0.284 7.985 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.347 0.435 9.438 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -4.029 0.019 9.189 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.443 -1.203 7.402 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.529 -0.173 5.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.068 -2.104 4.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.131 -1.228 3.337 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.373 -2.180 2.985 1.00 0.00 H new ATOM 701 N GLU A 45 -2.490 3.103 10.124 1.00 0.00 N ATOM 702 CA GLU A 45 -2.621 3.780 11.409 1.00 0.00 C ATOM 703 C GLU A 45 -1.746 3.157 12.498 1.00 0.00 C ATOM 704 O GLU A 45 -1.011 3.864 13.188 1.00 0.00 O ATOM 705 CB GLU A 45 -4.083 3.762 11.857 1.00 0.00 C ATOM 706 CG GLU A 45 -4.704 2.374 11.849 1.00 0.00 C ATOM 707 CD GLU A 45 -6.195 2.404 11.573 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.646 1.668 10.671 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.910 3.164 12.259 1.00 0.00 O ATOM 0 H GLU A 45 -3.378 2.814 9.713 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.280 4.805 11.265 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.151 4.176 12.863 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.663 4.414 11.204 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.210 1.763 11.093 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.526 1.895 12.812 1.00 0.00 H new ATOM 716 N ASP A 46 -1.852 1.844 12.677 1.00 0.00 N ATOM 717 CA ASP A 46 -1.090 1.158 13.720 1.00 0.00 C ATOM 718 C ASP A 46 0.144 0.434 13.181 1.00 0.00 C ATOM 719 O ASP A 46 1.022 0.050 13.954 1.00 0.00 O ATOM 720 CB ASP A 46 -1.989 0.160 14.450 1.00 0.00 C ATOM 721 CG ASP A 46 -1.531 -0.098 15.872 1.00 0.00 C ATOM 722 OD1 ASP A 46 -1.214 -1.263 16.192 1.00 0.00 O ATOM 723 OD2 ASP A 46 -1.488 0.865 16.666 1.00 0.00 O ATOM 0 H ASP A 46 -2.452 1.236 12.120 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.737 1.927 14.408 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.011 0.538 14.463 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.004 -0.781 13.900 1.00 0.00 H new ATOM 728 N CYS A 47 0.214 0.229 11.870 1.00 0.00 N ATOM 729 CA CYS A 47 1.354 -0.473 11.285 1.00 0.00 C ATOM 730 C CYS A 47 2.580 0.426 11.173 1.00 0.00 C ATOM 731 O CYS A 47 2.490 1.573 10.734 1.00 0.00 O ATOM 732 CB CYS A 47 1.004 -1.036 9.908 1.00 0.00 C ATOM 733 SG CYS A 47 2.107 -2.361 9.370 1.00 0.00 S ATOM 0 H CYS A 47 -0.492 0.533 11.200 1.00 0.00 H new ATOM 0 HA CYS A 47 1.594 -1.296 11.958 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.019 -1.411 9.927 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.034 -0.229 9.176 1.00 0.00 H new ATOM 738 N ASP A 48 3.730 -0.120 11.559 1.00 0.00 N ATOM 739 CA ASP A 48 4.993 0.606 11.492 1.00 0.00 C ATOM 740 C ASP A 48 5.919 -0.035 10.458 1.00 0.00 C ATOM 741 O ASP A 48 7.125 0.212 10.449 1.00 0.00 O ATOM 742 CB ASP A 48 5.671 0.624 12.863 1.00 0.00 C ATOM 743 CG ASP A 48 4.718 1.017 13.975 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.140 2.122 13.899 1.00 0.00 O ATOM 745 OD2 ASP A 48 4.549 0.220 14.921 1.00 0.00 O ATOM 0 H ASP A 48 3.812 -1.069 11.924 1.00 0.00 H new ATOM 0 HA ASP A 48 4.786 1.633 11.190 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.084 -0.363 13.074 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.508 1.322 12.842 1.00 0.00 H new ATOM 750 N PHE A 49 5.338 -0.860 9.590 1.00 0.00 N ATOM 751 CA PHE A 49 6.088 -1.546 8.545 1.00 0.00 C ATOM 752 C PHE A 49 6.691 -0.553 7.558 1.00 0.00 C ATOM 753 O PHE A 49 6.083 0.464 7.233 1.00 0.00 O ATOM 754 CB PHE A 49 5.200 -2.546 7.800 1.00 0.00 C ATOM 755 CG PHE A 49 5.823 -3.047 6.528 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.731 -2.305 5.363 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.514 -4.247 6.500 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.312 -2.746 4.196 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.098 -4.697 5.331 1.00 0.00 C ATOM 760 CZ PHE A 49 6.996 -3.943 4.177 1.00 0.00 C ATOM 0 H PHE A 49 4.340 -1.070 9.592 1.00 0.00 H new ATOM 0 HA PHE A 49 6.899 -2.090 9.029 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.988 -3.393 8.453 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.245 -2.074 7.570 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.196 -1.367 5.370 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.597 -4.837 7.401 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.232 -2.155 3.296 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.633 -5.635 5.319 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.451 -4.291 3.262 1.00 0.00 H new ATOM 770 N LEU A 50 7.894 -0.859 7.088 1.00 0.00 N ATOM 771 CA LEU A 50 8.583 0.000 6.134 1.00 0.00 C ATOM 772 C LEU A 50 9.244 -0.825 5.032 1.00 0.00 C ATOM 773 O LEU A 50 9.819 -1.881 5.296 1.00 0.00 O ATOM 774 CB LEU A 50 9.631 0.855 6.848 1.00 0.00 C ATOM 775 CG LEU A 50 10.753 0.067 7.532 1.00 0.00 C ATOM 776 CD1 LEU A 50 12.116 0.561 7.070 1.00 0.00 C ATOM 777 CD2 LEU A 50 10.633 0.169 9.046 1.00 0.00 C ATOM 0 H LEU A 50 8.413 -1.696 7.352 1.00 0.00 H new ATOM 0 HA LEU A 50 7.843 0.655 5.675 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.076 1.537 6.124 1.00 0.00 H new ATOM 0 HB3 LEU A 50 9.129 1.468 7.597 1.00 0.00 H new ATOM 0 HG LEU A 50 10.655 -0.981 7.249 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.898 -0.012 7.568 1.00 0.00 H new ATOM 0 HD12 LEU A 50 12.203 0.433 5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 50 12.224 1.616 7.320 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.439 -0.397 9.514 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.702 1.214 9.347 1.00 0.00 H new ATOM 0 HD23 LEU A 50 9.673 -0.237 9.363 1.00 0.00 H new ATOM 789 N GLY A 51 9.160 -0.336 3.796 1.00 0.00 N ATOM 790 CA GLY A 51 9.757 -1.044 2.676 1.00 0.00 C ATOM 791 C GLY A 51 10.645 -0.148 1.833 1.00 0.00 C ATOM 792 O GLY A 51 10.491 1.074 1.838 1.00 0.00 O ATOM 0 H GLY A 51 8.690 0.536 3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.343 -1.883 3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.968 -1.461 2.051 1.00 0.00 H new ATOM 796 N ASP A 52 11.587 -0.756 1.117 1.00 0.00 N ATOM 797 CA ASP A 52 12.515 -0.008 0.274 1.00 0.00 C ATOM 798 C ASP A 52 11.845 0.471 -1.010 1.00 0.00 C ATOM 799 O ASP A 52 12.186 1.528 -1.541 1.00 0.00 O ATOM 800 CB ASP A 52 13.732 -0.870 -0.066 1.00 0.00 C ATOM 801 CG ASP A 52 14.993 -0.047 -0.243 1.00 0.00 C ATOM 802 OD1 ASP A 52 15.222 0.454 -1.363 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.750 0.097 0.740 1.00 0.00 O ATOM 0 H ASP A 52 11.728 -1.766 1.104 1.00 0.00 H new ATOM 0 HA ASP A 52 12.837 0.870 0.835 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.888 -1.602 0.726 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.534 -1.428 -0.981 1.00 0.00 H new ATOM 808 N ASP A 53 10.894 -0.310 -1.509 1.00 0.00 N ATOM 809 CA ASP A 53 10.185 0.042 -2.735 1.00 0.00 C ATOM 810 C ASP A 53 8.687 -0.207 -2.588 1.00 0.00 C ATOM 811 O ASP A 53 8.265 -1.043 -1.791 1.00 0.00 O ATOM 812 CB ASP A 53 10.739 -0.759 -3.916 1.00 0.00 C ATOM 813 CG ASP A 53 11.287 0.133 -5.013 1.00 0.00 C ATOM 814 OD1 ASP A 53 10.988 -0.130 -6.196 1.00 0.00 O ATOM 815 OD2 ASP A 53 12.015 1.094 -4.688 1.00 0.00 O ATOM 0 H ASP A 53 10.596 -1.189 -1.086 1.00 0.00 H new ATOM 0 HA ASP A 53 10.339 1.104 -2.924 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.528 -1.423 -3.563 1.00 0.00 H new ATOM 0 HB3 ASP A 53 9.950 -1.391 -4.325 1.00 0.00 H new ATOM 820 N THR A 54 7.890 0.521 -3.366 1.00 0.00 N ATOM 821 CA THR A 54 6.437 0.378 -3.323 1.00 0.00 C ATOM 822 C THR A 54 6.030 -1.077 -3.518 1.00 0.00 C ATOM 823 O THR A 54 5.102 -1.566 -2.876 1.00 0.00 O ATOM 824 CB THR A 54 5.785 1.249 -4.399 1.00 0.00 C ATOM 825 OG1 THR A 54 5.974 0.685 -5.684 1.00 0.00 O ATOM 826 CG2 THR A 54 6.325 2.662 -4.434 1.00 0.00 C ATOM 0 H THR A 54 8.225 1.216 -4.033 1.00 0.00 H new ATOM 0 HA THR A 54 6.093 0.706 -2.342 1.00 0.00 H new ATOM 0 HB THR A 54 4.728 1.288 -4.137 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.548 1.256 -6.358 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.820 3.225 -5.219 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.149 3.143 -3.472 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.396 2.637 -4.637 1.00 0.00 H new ATOM 834 N ALA A 55 6.735 -1.761 -4.408 1.00 0.00 N ATOM 835 CA ALA A 55 6.460 -3.161 -4.691 1.00 0.00 C ATOM 836 C ALA A 55 6.804 -4.048 -3.496 1.00 0.00 C ATOM 837 O ALA A 55 6.127 -5.042 -3.233 1.00 0.00 O ATOM 838 CB ALA A 55 7.221 -3.613 -5.928 1.00 0.00 C ATOM 0 H ALA A 55 7.505 -1.366 -4.948 1.00 0.00 H new ATOM 0 HA ALA A 55 5.391 -3.260 -4.882 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.004 -4.663 -6.125 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.914 -3.012 -6.784 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.291 -3.489 -5.762 1.00 0.00 H new ATOM 844 N SER A 56 7.860 -3.685 -2.777 1.00 0.00 N ATOM 845 CA SER A 56 8.289 -4.450 -1.613 1.00 0.00 C ATOM 846 C SER A 56 7.314 -4.253 -0.466 1.00 0.00 C ATOM 847 O SER A 56 6.910 -5.211 0.192 1.00 0.00 O ATOM 848 CB SER A 56 9.695 -4.029 -1.182 1.00 0.00 C ATOM 849 OG SER A 56 10.540 -3.846 -2.304 1.00 0.00 O ATOM 0 H SER A 56 8.434 -2.867 -2.980 1.00 0.00 H new ATOM 0 HA SER A 56 8.309 -5.506 -1.884 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.641 -3.103 -0.609 1.00 0.00 H new ATOM 0 HB3 SER A 56 10.119 -4.787 -0.524 1.00 0.00 H new ATOM 0 HG SER A 56 11.432 -3.576 -2.001 1.00 0.00 H new ATOM 855 N ILE A 57 6.930 -3.005 -0.234 1.00 0.00 N ATOM 856 CA ILE A 57 5.989 -2.701 0.835 1.00 0.00 C ATOM 857 C ILE A 57 4.635 -3.347 0.543 1.00 0.00 C ATOM 858 O ILE A 57 4.055 -4.002 1.408 1.00 0.00 O ATOM 859 CB ILE A 57 5.803 -1.167 1.066 1.00 0.00 C ATOM 860 CG1 ILE A 57 4.352 -0.840 1.403 1.00 0.00 C ATOM 861 CG2 ILE A 57 6.235 -0.359 -0.146 1.00 0.00 C ATOM 862 CD1 ILE A 57 3.903 -1.365 2.750 1.00 0.00 C ATOM 0 H ILE A 57 7.251 -2.195 -0.765 1.00 0.00 H new ATOM 0 HA ILE A 57 6.412 -3.114 1.751 1.00 0.00 H new ATOM 0 HB ILE A 57 6.439 -0.893 1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.219 0.242 1.383 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.707 -1.255 0.629 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.090 0.703 0.054 1.00 0.00 H new ATOM 0 HG22 ILE A 57 7.288 -0.549 -0.353 1.00 0.00 H new ATOM 0 HG23 ILE A 57 5.637 -0.650 -1.009 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.861 -1.093 2.918 1.00 0.00 H new ATOM 0 HD12 ILE A 57 4.002 -2.450 2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.522 -0.930 3.535 1.00 0.00 H new ATOM 874 N VAL A 58 4.137 -3.171 -0.683 1.00 0.00 N ATOM 875 CA VAL A 58 2.850 -3.745 -1.063 1.00 0.00 C ATOM 876 C VAL A 58 2.857 -5.243 -0.822 1.00 0.00 C ATOM 877 O VAL A 58 1.850 -5.822 -0.417 1.00 0.00 O ATOM 878 CB VAL A 58 2.499 -3.465 -2.537 1.00 0.00 C ATOM 879 CG1 VAL A 58 3.530 -4.082 -3.462 1.00 0.00 C ATOM 880 CG2 VAL A 58 1.106 -3.980 -2.862 1.00 0.00 C ATOM 0 H VAL A 58 4.601 -2.641 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 58 2.090 -3.269 -0.443 1.00 0.00 H new ATOM 0 HB VAL A 58 2.509 -2.386 -2.692 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.262 -3.872 -4.497 1.00 0.00 H new ATOM 0 HG12 VAL A 58 4.511 -3.658 -3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.559 -5.160 -3.307 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.876 -3.773 -3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.066 -5.055 -2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.376 -3.481 -2.224 1.00 0.00 H new ATOM 890 N ASN A 59 4.013 -5.863 -1.035 1.00 0.00 N ATOM 891 CA ASN A 59 4.148 -7.287 -0.794 1.00 0.00 C ATOM 892 C ASN A 59 3.801 -7.566 0.660 1.00 0.00 C ATOM 893 O ASN A 59 3.129 -8.544 0.978 1.00 0.00 O ATOM 894 CB ASN A 59 5.572 -7.756 -1.105 1.00 0.00 C ATOM 895 CG ASN A 59 5.790 -9.216 -0.760 1.00 0.00 C ATOM 896 OD1 ASN A 59 5.856 -10.072 -1.643 1.00 0.00 O ATOM 897 ND2 ASN A 59 5.904 -9.508 0.530 1.00 0.00 N ATOM 0 H ASN A 59 4.860 -5.404 -1.371 1.00 0.00 H new ATOM 0 HA ASN A 59 3.470 -7.835 -1.448 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.779 -7.601 -2.164 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.282 -7.144 -0.549 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.053 -10.474 0.823 1.00 0.00 H new ATOM 0 HD22 ASN A 59 5.843 -8.767 1.228 1.00 0.00 H new ATOM 904 N HIS A 60 4.241 -6.669 1.539 1.00 0.00 N ATOM 905 CA HIS A 60 3.947 -6.789 2.956 1.00 0.00 C ATOM 906 C HIS A 60 2.473 -6.501 3.197 1.00 0.00 C ATOM 907 O HIS A 60 1.812 -7.165 3.994 1.00 0.00 O ATOM 908 CB HIS A 60 4.813 -5.817 3.767 1.00 0.00 C ATOM 909 CG HIS A 60 4.121 -5.259 4.979 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.065 -5.922 6.187 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.381 -4.135 5.138 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.312 -5.234 7.030 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.886 -4.148 6.414 1.00 0.00 N ATOM 0 H HIS A 60 4.801 -5.854 1.291 1.00 0.00 H new ATOM 0 HA HIS A 60 4.174 -7.805 3.280 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.722 -6.330 4.082 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.119 -4.993 3.123 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.531 -6.805 6.398 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.213 -3.370 4.395 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.085 -5.514 8.048 1.00 0.00 H new ATOM 921 N ILE A 61 1.981 -5.477 2.509 1.00 0.00 N ATOM 922 CA ILE A 61 0.599 -5.051 2.642 1.00 0.00 C ATOM 923 C ILE A 61 -0.381 -6.167 2.315 1.00 0.00 C ATOM 924 O ILE A 61 -1.365 -6.360 3.022 1.00 0.00 O ATOM 925 CB ILE A 61 0.297 -3.837 1.745 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.359 -2.746 1.961 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.106 -3.318 2.033 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.944 -1.368 1.484 1.00 0.00 C ATOM 0 H ILE A 61 2.527 -4.924 1.848 1.00 0.00 H new ATOM 0 HA ILE A 61 0.469 -4.771 3.687 1.00 0.00 H new ATOM 0 HB ILE A 61 0.336 -4.137 0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.598 -2.693 3.023 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.273 -3.037 1.443 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.314 -2.459 1.395 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.833 -4.104 1.831 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.176 -3.019 3.079 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.750 -0.659 1.674 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.734 -1.401 0.415 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.049 -1.052 2.020 1.00 0.00 H new ATOM 940 N ASN A 62 -0.123 -6.892 1.242 1.00 0.00 N ATOM 941 CA ASN A 62 -1.012 -7.978 0.849 1.00 0.00 C ATOM 942 C ASN A 62 -0.995 -9.104 1.888 1.00 0.00 C ATOM 943 O ASN A 62 -2.019 -9.738 2.146 1.00 0.00 O ATOM 944 CB ASN A 62 -0.628 -8.511 -0.540 1.00 0.00 C ATOM 945 CG ASN A 62 0.066 -9.856 -0.475 1.00 0.00 C ATOM 946 OD1 ASN A 62 -0.442 -10.860 -0.974 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.234 -9.875 0.146 1.00 0.00 N ATOM 0 H ASN A 62 0.683 -6.754 0.632 1.00 0.00 H new ATOM 0 HA ASN A 62 -2.028 -7.585 0.798 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.525 -8.598 -1.153 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.026 -7.792 -1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 62 1.754 -10.749 0.227 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.614 -9.016 0.544 1.00 0.00 H new ATOM 954 N ALA A 63 0.179 -9.359 2.464 1.00 0.00 N ATOM 955 CA ALA A 63 0.338 -10.418 3.453 1.00 0.00 C ATOM 956 C ALA A 63 -0.149 -9.990 4.831 1.00 0.00 C ATOM 957 O ALA A 63 -0.815 -10.751 5.532 1.00 0.00 O ATOM 958 CB ALA A 63 1.796 -10.849 3.523 1.00 0.00 C ATOM 0 H ALA A 63 1.035 -8.843 2.260 1.00 0.00 H new ATOM 0 HA ALA A 63 -0.277 -11.260 3.136 1.00 0.00 H new ATOM 0 HB1 ALA A 63 1.906 -11.640 4.264 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.113 -11.218 2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.414 -9.997 3.807 1.00 0.00 H new ATOM 964 N GLN A 64 0.207 -8.773 5.219 1.00 0.00 N ATOM 965 CA GLN A 64 -0.171 -8.243 6.522 1.00 0.00 C ATOM 966 C GLN A 64 -1.466 -7.439 6.457 1.00 0.00 C ATOM 967 O GLN A 64 -2.056 -7.123 7.490 1.00 0.00 O ATOM 968 CB GLN A 64 0.960 -7.379 7.076 1.00 0.00 C ATOM 969 CG GLN A 64 2.135 -8.192 7.594 1.00 0.00 C ATOM 970 CD GLN A 64 1.825 -8.896 8.900 1.00 0.00 C ATOM 971 OE1 GLN A 64 1.867 -8.291 9.971 1.00 0.00 O ATOM 972 NE2 GLN A 64 1.510 -10.183 8.816 1.00 0.00 N ATOM 0 H GLN A 64 0.759 -8.133 4.648 1.00 0.00 H new ATOM 0 HA GLN A 64 -0.346 -9.088 7.188 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.310 -6.704 6.294 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.572 -6.758 7.883 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.419 -8.931 6.845 1.00 0.00 H new ATOM 0 HG3 GLN A 64 2.993 -7.535 7.734 1.00 0.00 H new ATOM 0 HE21 GLN A 64 1.488 -10.644 7.907 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.290 -10.711 9.661 1.00 0.00 H new ATOM 981 N HIS A 65 -1.912 -7.115 5.248 1.00 0.00 N ATOM 982 CA HIS A 65 -3.150 -6.353 5.080 1.00 0.00 C ATOM 983 C HIS A 65 -3.947 -6.876 3.889 1.00 0.00 C ATOM 984 O HIS A 65 -4.766 -6.107 3.344 1.00 0.00 O ATOM 985 CB HIS A 65 -2.863 -4.856 4.894 1.00 0.00 C ATOM 986 CG HIS A 65 -1.881 -4.284 5.875 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.169 -4.081 7.210 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.607 -3.865 5.703 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.111 -3.561 7.813 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.149 -3.423 6.917 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.745 -8.049 3.512 1.00 0.00 O ATOM 0 H HIS A 65 -1.443 -7.364 4.377 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.739 -6.481 5.988 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.485 -4.694 3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.801 -4.306 4.975 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.058 -4.298 7.661 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -0.051 -3.876 4.777 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.045 -3.295 8.858 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -7.654 1.552 -0.192 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.710 -2.708 7.140 1.00 0.00 ZN