USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 426 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 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Set 1.1: A 8 ASN : amide:sc= -0.401 K(o=-1.1,f=-11!) USER MOD Set 1.2: A 11 LYS NZ :NH3+ 141:sc= -0.672 (180deg=-2.35!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 139:sc= 0.696 (180deg=0.044) USER MOD Single : A 2 GLN : amide:sc= -0.734 K(o=-0.73,f=-4.3!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -2.09! C(o=-2.1!,f=-4.2!) USER MOD Single : A 9 GLN : amide:sc= -0.417 K(o=-0.42,f=-5.5!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -3.43! C(o=-3.4!,f=-11!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.731! F(o=-1.5,f=-0.73!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 170:sc= -0.18 (180deg=-0.309) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.304 X(o=-0.3,f=0) USER MOD Single : A 46 MET CE :methyl 151:sc= -0.0309 (180deg=-0.625) USER MOD Single : A 47 LYS NZ :NH3+ -152:sc= -0.0612 (180deg=-0.463) USER MOD Single : A 50 THR OG1 : rot -49:sc= 1.02 USER MOD Single : A 53 GLN : amide:sc=-0.00628 X(o=-0.0063,f=0) USER MOD Single : A 55 ASN : amide:sc= -1.83 K(o=-1.8,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.325 0.000 0.000 1.00 1.00 N ATOM 2 CA MET A 1 2.073 0.000 -1.245 1.00 1.00 C ATOM 3 C MET A 1 3.049 -1.177 -1.299 1.00 1.00 C ATOM 4 O MET A 1 4.195 -1.058 -0.868 1.00 1.00 O ATOM 5 CB MET A 1 2.849 1.313 -1.375 1.00 1.00 C ATOM 6 CG MET A 1 1.898 2.492 -1.588 1.00 1.00 C ATOM 7 SD MET A 1 1.536 3.274 -0.025 1.00 1.00 S ATOM 8 CE MET A 1 1.824 4.982 -0.458 1.00 1.00 C ATOM 0 H1 MET A 1 1.241 0.974 0.355 1.00 1.00 H new ATOM 0 H2 MET A 1 0.376 -0.391 -0.165 1.00 1.00 H new ATOM 0 H3 MET A 1 1.822 -0.583 0.703 1.00 1.00 H new ATOM 0 HA MET A 1 1.368 -0.099 -2.070 1.00 1.00 H new ATOM 0 HB2 MET A 1 3.444 1.479 -0.477 1.00 1.00 H new ATOM 0 HB3 MET A 1 3.545 1.247 -2.211 1.00 1.00 H new ATOM 0 HG2 MET A 1 2.348 3.214 -2.270 1.00 1.00 H new ATOM 0 HG3 MET A 1 0.975 2.146 -2.053 1.00 1.00 H new ATOM 0 HE1 MET A 1 1.642 5.614 0.412 1.00 1.00 H new ATOM 0 HE2 MET A 1 2.856 5.105 -0.786 1.00 1.00 H new ATOM 0 HE3 MET A 1 1.150 5.272 -1.264 1.00 1.00 H new ATOM 18 N GLN A 2 2.559 -2.287 -1.831 1.00 1.00 N ATOM 19 CA GLN A 2 3.374 -3.485 -1.946 1.00 1.00 C ATOM 20 C GLN A 2 4.807 -3.117 -2.337 1.00 1.00 C ATOM 21 O GLN A 2 5.750 -3.424 -1.610 1.00 1.00 O ATOM 22 CB GLN A 2 2.767 -4.466 -2.951 1.00 1.00 C ATOM 23 CG GLN A 2 3.628 -5.725 -3.077 1.00 1.00 C ATOM 24 CD GLN A 2 4.001 -5.990 -4.537 1.00 1.00 C ATOM 25 OE1 GLN A 2 5.114 -5.748 -4.974 1.00 1.00 O ATOM 26 NE2 GLN A 2 3.011 -6.501 -5.264 1.00 1.00 N ATOM 0 H GLN A 2 1.608 -2.382 -2.187 1.00 1.00 H new ATOM 0 HA GLN A 2 3.399 -3.979 -0.975 1.00 1.00 H new ATOM 0 HB2 GLN A 2 1.760 -4.740 -2.635 1.00 1.00 H new ATOM 0 HB3 GLN A 2 2.676 -3.985 -3.925 1.00 1.00 H new ATOM 0 HG2 GLN A 2 4.534 -5.612 -2.481 1.00 1.00 H new ATOM 0 HG3 GLN A 2 3.087 -6.582 -2.675 1.00 1.00 H new ATOM 0 HE21 GLN A 2 2.103 -6.679 -4.835 1.00 1.00 H new ATOM 0 HE22 GLN A 2 3.160 -6.715 -6.250 1.00 1.00 H new ATOM 35 N LYS A 3 4.925 -2.464 -3.484 1.00 1.00 N ATOM 36 CA LYS A 3 6.227 -2.051 -3.979 1.00 1.00 C ATOM 37 C LYS A 3 6.043 -1.208 -5.243 1.00 1.00 C ATOM 38 O LYS A 3 4.946 -1.145 -5.797 1.00 1.00 O ATOM 39 CB LYS A 3 7.135 -3.266 -4.177 1.00 1.00 C ATOM 40 CG LYS A 3 8.231 -3.311 -3.111 1.00 1.00 C ATOM 41 CD LYS A 3 9.547 -2.751 -3.653 1.00 1.00 C ATOM 42 CE LYS A 3 9.674 -1.257 -3.351 1.00 1.00 C ATOM 43 NZ LYS A 3 10.802 -1.008 -2.425 1.00 1.00 N ATOM 0 H LYS A 3 4.140 -2.211 -4.085 1.00 1.00 H new ATOM 0 HA LYS A 3 6.731 -1.422 -3.246 1.00 1.00 H new ATOM 0 HB2 LYS A 3 6.541 -4.179 -4.132 1.00 1.00 H new ATOM 0 HB3 LYS A 3 7.588 -3.228 -5.168 1.00 1.00 H new ATOM 0 HG2 LYS A 3 7.919 -2.736 -2.239 1.00 1.00 H new ATOM 0 HG3 LYS A 3 8.378 -4.339 -2.779 1.00 1.00 H new ATOM 0 HD2 LYS A 3 10.385 -3.288 -3.208 1.00 1.00 H new ATOM 0 HD3 LYS A 3 9.599 -2.914 -4.730 1.00 1.00 H new ATOM 0 HE2 LYS A 3 9.828 -0.705 -4.278 1.00 1.00 H new ATOM 0 HE3 LYS A 3 8.747 -0.889 -2.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 10.873 0.011 -2.231 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 10.639 -1.519 -1.534 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 11.687 -1.341 -2.858 1.00 1.00 H new ATOM 56 N GLY A 4 7.132 -0.581 -5.661 1.00 1.00 N ATOM 57 CA GLY A 4 7.105 0.255 -6.849 1.00 1.00 C ATOM 58 C GLY A 4 6.746 -0.566 -8.090 1.00 1.00 C ATOM 59 O GLY A 4 5.854 -1.412 -8.042 1.00 1.00 O ATOM 0 H GLY A 4 8.039 -0.635 -5.198 1.00 1.00 H new ATOM 0 HA2 GLY A 4 6.379 1.057 -6.717 1.00 1.00 H new ATOM 0 HA3 GLY A 4 8.078 0.726 -6.989 1.00 1.00 H new ATOM 63 N ASN A 5 7.460 -0.288 -9.171 1.00 1.00 N ATOM 64 CA ASN A 5 7.228 -0.990 -10.421 1.00 1.00 C ATOM 65 C ASN A 5 8.267 -0.544 -11.452 1.00 1.00 C ATOM 66 O ASN A 5 8.137 0.524 -12.047 1.00 1.00 O ATOM 67 CB ASN A 5 5.840 -0.674 -10.982 1.00 1.00 C ATOM 68 CG ASN A 5 4.809 -1.698 -10.505 1.00 1.00 C ATOM 69 OD1 ASN A 5 5.127 -2.828 -10.171 1.00 1.00 O ATOM 70 ND2 ASN A 5 3.560 -1.242 -10.491 1.00 1.00 N ATOM 0 H ASN A 5 8.199 0.414 -9.207 1.00 1.00 H new ATOM 0 HA ASN A 5 7.303 -2.060 -10.225 1.00 1.00 H new ATOM 0 HB2 ASN A 5 5.537 0.325 -10.670 1.00 1.00 H new ATOM 0 HB3 ASN A 5 5.877 -0.670 -12.071 1.00 1.00 H new ATOM 0 HD21 ASN A 5 2.799 -1.849 -10.188 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.363 -0.285 -10.784 1.00 1.00 H new ATOM 77 N PHE A 6 9.276 -1.385 -11.631 1.00 1.00 N ATOM 78 CA PHE A 6 10.337 -1.091 -12.579 1.00 1.00 C ATOM 79 C PHE A 6 10.990 0.258 -12.270 1.00 1.00 C ATOM 80 O PHE A 6 12.000 0.317 -11.571 1.00 1.00 O ATOM 81 CB PHE A 6 9.692 -1.026 -13.965 1.00 1.00 C ATOM 82 CG PHE A 6 9.513 -2.392 -14.632 1.00 1.00 C ATOM 83 CD1 PHE A 6 10.584 -3.214 -14.795 1.00 1.00 C ATOM 84 CD2 PHE A 6 8.284 -2.782 -15.062 1.00 1.00 C ATOM 85 CE1 PHE A 6 10.418 -4.482 -15.414 1.00 1.00 C ATOM 86 CE2 PHE A 6 8.117 -4.049 -15.681 1.00 1.00 C ATOM 87 CZ PHE A 6 9.188 -4.872 -15.844 1.00 1.00 C ATOM 0 H PHE A 6 9.381 -2.270 -11.135 1.00 1.00 H new ATOM 0 HA PHE A 6 11.109 -1.859 -12.524 1.00 1.00 H new ATOM 0 HB2 PHE A 6 8.718 -0.544 -13.879 1.00 1.00 H new ATOM 0 HB3 PHE A 6 10.304 -0.395 -14.610 1.00 1.00 H new ATOM 0 HD1 PHE A 6 11.560 -2.903 -14.454 1.00 1.00 H new ATOM 0 HD2 PHE A 6 7.434 -2.128 -14.933 1.00 1.00 H new ATOM 0 HE1 PHE A 6 11.268 -5.136 -15.543 1.00 1.00 H new ATOM 0 HE2 PHE A 6 7.140 -4.359 -16.022 1.00 1.00 H new ATOM 0 HZ PHE A 6 9.061 -5.836 -16.315 1.00 1.00 H new ATOM 97 N ARG A 7 10.386 1.309 -12.806 1.00 1.00 N ATOM 98 CA ARG A 7 10.896 2.653 -12.596 1.00 1.00 C ATOM 99 C ARG A 7 10.415 3.199 -11.250 1.00 1.00 C ATOM 100 O ARG A 7 9.213 3.255 -10.993 1.00 1.00 O ATOM 101 CB ARG A 7 10.441 3.595 -13.713 1.00 1.00 C ATOM 102 CG ARG A 7 8.925 3.527 -13.905 1.00 1.00 C ATOM 103 CD ARG A 7 8.568 2.783 -15.193 1.00 1.00 C ATOM 104 NE ARG A 7 7.940 3.713 -16.157 1.00 1.00 N ATOM 105 CZ ARG A 7 6.784 4.372 -15.930 1.00 1.00 C ATOM 106 NH1 ARG A 7 6.119 4.209 -14.767 1.00 1.00 N ATOM 107 NH2 ARG A 7 6.314 5.180 -16.863 1.00 1.00 N ATOM 0 H ARG A 7 9.548 1.256 -13.385 1.00 1.00 H new ATOM 0 HA ARG A 7 11.985 2.600 -12.602 1.00 1.00 H new ATOM 0 HB2 ARG A 7 10.735 4.617 -13.474 1.00 1.00 H new ATOM 0 HB3 ARG A 7 10.941 3.329 -14.644 1.00 1.00 H new ATOM 0 HG2 ARG A 7 8.469 3.024 -13.052 1.00 1.00 H new ATOM 0 HG3 ARG A 7 8.513 4.536 -13.938 1.00 1.00 H new ATOM 0 HD2 ARG A 7 9.465 2.344 -15.630 1.00 1.00 H new ATOM 0 HD3 ARG A 7 7.887 1.961 -14.971 1.00 1.00 H new ATOM 0 HE ARG A 7 8.410 3.866 -17.049 1.00 1.00 H new ATOM 0 HH11 ARG A 7 6.489 3.584 -14.051 1.00 1.00 H new ATOM 0 HH12 ARG A 7 5.246 4.711 -14.604 1.00 1.00 H new ATOM 0 HH21 ARG A 7 6.823 5.298 -17.739 1.00 1.00 H new ATOM 0 HH22 ARG A 7 5.442 5.686 -16.708 1.00 1.00 H new ATOM 120 N ASN A 8 11.377 3.588 -10.427 1.00 1.00 N ATOM 121 CA ASN A 8 11.067 4.128 -9.115 1.00 1.00 C ATOM 122 C ASN A 8 12.370 4.436 -8.374 1.00 1.00 C ATOM 123 O ASN A 8 13.347 3.700 -8.497 1.00 1.00 O ATOM 124 CB ASN A 8 10.274 3.121 -8.278 1.00 1.00 C ATOM 125 CG ASN A 8 11.153 1.938 -7.868 1.00 1.00 C ATOM 126 OD1 ASN A 8 11.504 1.763 -6.713 1.00 1.00 O ATOM 127 ND2 ASN A 8 11.486 1.136 -8.876 1.00 1.00 N ATOM 0 H ASN A 8 12.373 3.540 -10.644 1.00 1.00 H new ATOM 0 HA ASN A 8 10.471 5.030 -9.254 1.00 1.00 H new ATOM 0 HB2 ASN A 8 9.880 3.612 -7.388 1.00 1.00 H new ATOM 0 HB3 ASN A 8 9.418 2.762 -8.849 1.00 1.00 H new ATOM 0 HD21 ASN A 8 12.069 0.317 -8.705 1.00 1.00 H new ATOM 0 HD22 ASN A 8 11.158 1.340 -9.820 1.00 1.00 H new ATOM 134 N GLN A 9 12.341 5.527 -7.621 1.00 1.00 N ATOM 135 CA GLN A 9 13.507 5.941 -6.861 1.00 1.00 C ATOM 136 C GLN A 9 13.197 7.210 -6.063 1.00 1.00 C ATOM 137 O GLN A 9 12.386 8.031 -6.488 1.00 1.00 O ATOM 138 CB GLN A 9 14.714 6.152 -7.778 1.00 1.00 C ATOM 139 CG GLN A 9 14.471 7.311 -8.746 1.00 1.00 C ATOM 140 CD GLN A 9 14.397 6.812 -10.191 1.00 1.00 C ATOM 141 OE1 GLN A 9 13.641 5.916 -10.528 1.00 1.00 O ATOM 142 NE2 GLN A 9 15.223 7.441 -11.023 1.00 1.00 N ATOM 0 H GLN A 9 11.529 6.136 -7.522 1.00 1.00 H new ATOM 0 HA GLN A 9 13.760 5.146 -6.160 1.00 1.00 H new ATOM 0 HB2 GLN A 9 15.601 6.355 -7.177 1.00 1.00 H new ATOM 0 HB3 GLN A 9 14.912 5.239 -8.340 1.00 1.00 H new ATOM 0 HG2 GLN A 9 13.543 7.819 -8.485 1.00 1.00 H new ATOM 0 HG3 GLN A 9 15.273 8.043 -8.651 1.00 1.00 H new ATOM 0 HE21 GLN A 9 15.830 8.183 -10.675 1.00 1.00 H new ATOM 0 HE22 GLN A 9 15.249 7.181 -12.009 1.00 1.00 H new ATOM 151 N ARG A 10 13.860 7.330 -4.922 1.00 1.00 N ATOM 152 CA ARG A 10 13.665 8.484 -4.061 1.00 1.00 C ATOM 153 C ARG A 10 12.262 8.460 -3.451 1.00 1.00 C ATOM 154 O ARG A 10 12.111 8.329 -2.237 1.00 1.00 O ATOM 155 CB ARG A 10 13.854 9.788 -4.838 1.00 1.00 C ATOM 156 CG ARG A 10 15.192 9.796 -5.580 1.00 1.00 C ATOM 157 CD ARG A 10 16.299 10.392 -4.708 1.00 1.00 C ATOM 158 NE ARG A 10 17.121 11.330 -5.505 1.00 1.00 N ATOM 159 CZ ARG A 10 18.040 12.167 -4.977 1.00 1.00 C ATOM 160 NH1 ARG A 10 18.261 12.190 -3.646 1.00 1.00 N ATOM 161 NH2 ARG A 10 18.718 12.962 -5.783 1.00 1.00 N ATOM 0 H ARG A 10 14.533 6.647 -4.574 1.00 1.00 H new ATOM 0 HA ARG A 10 14.410 8.436 -3.267 1.00 1.00 H new ATOM 0 HB2 ARG A 10 13.038 9.912 -5.550 1.00 1.00 H new ATOM 0 HB3 ARG A 10 13.810 10.634 -4.152 1.00 1.00 H new ATOM 0 HG2 ARG A 10 15.459 8.779 -5.868 1.00 1.00 H new ATOM 0 HG3 ARG A 10 15.098 10.373 -6.500 1.00 1.00 H new ATOM 0 HD2 ARG A 10 15.862 10.912 -3.856 1.00 1.00 H new ATOM 0 HD3 ARG A 10 16.926 9.596 -4.307 1.00 1.00 H new ATOM 0 HE ARG A 10 16.985 11.345 -6.516 1.00 1.00 H new ATOM 0 HH11 ARG A 10 17.732 11.572 -3.030 1.00 1.00 H new ATOM 0 HH12 ARG A 10 18.957 12.825 -3.255 1.00 1.00 H new ATOM 0 HH21 ARG A 10 18.544 12.938 -6.788 1.00 1.00 H new ATOM 0 HH22 ARG A 10 19.416 13.600 -5.401 1.00 1.00 H new ATOM 174 N LYS A 11 11.271 8.590 -4.320 1.00 1.00 N ATOM 175 CA LYS A 11 9.885 8.585 -3.882 1.00 1.00 C ATOM 176 C LYS A 11 9.619 9.831 -3.035 1.00 1.00 C ATOM 177 O LYS A 11 10.491 10.280 -2.293 1.00 1.00 O ATOM 178 CB LYS A 11 9.554 7.273 -3.168 1.00 1.00 C ATOM 179 CG LYS A 11 9.302 6.149 -4.174 1.00 1.00 C ATOM 180 CD LYS A 11 8.910 4.853 -3.462 1.00 1.00 C ATOM 181 CE LYS A 11 9.939 3.751 -3.722 1.00 1.00 C ATOM 182 NZ LYS A 11 9.764 3.188 -5.080 1.00 1.00 N ATOM 0 H LYS A 11 11.400 8.700 -5.326 1.00 1.00 H new ATOM 0 HA LYS A 11 9.213 8.632 -4.739 1.00 1.00 H new ATOM 0 HB2 LYS A 11 10.376 6.997 -2.508 1.00 1.00 H new ATOM 0 HB3 LYS A 11 8.673 7.409 -2.541 1.00 1.00 H new ATOM 0 HG2 LYS A 11 8.510 6.443 -4.863 1.00 1.00 H new ATOM 0 HG3 LYS A 11 10.199 5.983 -4.771 1.00 1.00 H new ATOM 0 HD2 LYS A 11 8.828 5.033 -2.390 1.00 1.00 H new ATOM 0 HD3 LYS A 11 7.928 4.527 -3.806 1.00 1.00 H new ATOM 0 HE2 LYS A 11 10.946 4.154 -3.616 1.00 1.00 H new ATOM 0 HE3 LYS A 11 9.831 2.962 -2.978 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 10.696 2.998 -5.500 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 9.224 2.301 -5.021 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 9.249 3.869 -5.674 1.00 1.00 H new ATOM 195 N THR A 12 8.409 10.354 -3.175 1.00 1.00 N ATOM 196 CA THR A 12 8.017 11.540 -2.432 1.00 1.00 C ATOM 197 C THR A 12 7.677 11.174 -0.985 1.00 1.00 C ATOM 198 O THR A 12 7.378 12.049 -0.174 1.00 1.00 O ATOM 199 CB THR A 12 6.859 12.204 -3.179 1.00 1.00 C ATOM 200 OG1 THR A 12 7.448 12.667 -4.391 1.00 1.00 O ATOM 201 CG2 THR A 12 6.372 13.480 -2.489 1.00 1.00 C ATOM 0 H THR A 12 7.688 9.979 -3.791 1.00 1.00 H new ATOM 0 HA THR A 12 8.836 12.257 -2.369 1.00 1.00 H new ATOM 0 HB THR A 12 6.031 11.500 -3.265 1.00 1.00 H new ATOM 0 HG1 THR A 12 6.766 13.110 -4.938 1.00 1.00 H new ATOM 0 HG21 THR A 12 5.550 13.911 -3.060 1.00 1.00 H new ATOM 0 HG22 THR A 12 6.029 13.241 -1.482 1.00 1.00 H new ATOM 0 HG23 THR A 12 7.190 14.198 -2.432 1.00 1.00 H new ATOM 209 N VAL A 13 7.735 9.880 -0.706 1.00 1.00 N ATOM 210 CA VAL A 13 7.437 9.388 0.628 1.00 1.00 C ATOM 211 C VAL A 13 8.125 10.282 1.662 1.00 1.00 C ATOM 212 O VAL A 13 9.082 10.985 1.341 1.00 1.00 O ATOM 213 CB VAL A 13 7.842 7.917 0.746 1.00 1.00 C ATOM 214 CG1 VAL A 13 7.024 7.045 -0.209 1.00 1.00 C ATOM 215 CG2 VAL A 13 9.342 7.740 0.502 1.00 1.00 C ATOM 0 H VAL A 13 7.984 9.157 -1.381 1.00 1.00 H new ATOM 0 HA VAL A 13 6.365 9.433 0.821 1.00 1.00 H new ATOM 0 HB VAL A 13 7.628 7.591 1.764 1.00 1.00 H new ATOM 0 HG11 VAL A 13 7.331 6.004 -0.105 1.00 1.00 H new ATOM 0 HG12 VAL A 13 5.965 7.136 0.032 1.00 1.00 H new ATOM 0 HG13 VAL A 13 7.192 7.372 -1.235 1.00 1.00 H new ATOM 0 HG21 VAL A 13 9.603 6.686 0.592 1.00 1.00 H new ATOM 0 HG22 VAL A 13 9.592 8.092 -0.499 1.00 1.00 H new ATOM 0 HG23 VAL A 13 9.901 8.316 1.239 1.00 1.00 H new ATOM 225 N LYS A 14 7.609 10.227 2.881 1.00 1.00 N ATOM 226 CA LYS A 14 8.162 11.023 3.964 1.00 1.00 C ATOM 227 C LYS A 14 8.603 10.097 5.099 1.00 1.00 C ATOM 228 O LYS A 14 7.858 9.204 5.501 1.00 1.00 O ATOM 229 CB LYS A 14 7.165 12.099 4.400 1.00 1.00 C ATOM 230 CG LYS A 14 6.041 11.495 5.245 1.00 1.00 C ATOM 231 CD LYS A 14 4.678 12.041 4.814 1.00 1.00 C ATOM 232 CE LYS A 14 4.155 13.067 5.821 1.00 1.00 C ATOM 233 NZ LYS A 14 2.835 12.652 6.346 1.00 1.00 N ATOM 0 H LYS A 14 6.814 9.644 3.143 1.00 1.00 H new ATOM 0 HA LYS A 14 9.049 11.560 3.628 1.00 1.00 H new ATOM 0 HB2 LYS A 14 7.682 12.868 4.973 1.00 1.00 H new ATOM 0 HB3 LYS A 14 6.743 12.586 3.521 1.00 1.00 H new ATOM 0 HG2 LYS A 14 6.050 10.410 5.146 1.00 1.00 H new ATOM 0 HG3 LYS A 14 6.211 11.721 6.298 1.00 1.00 H new ATOM 0 HD2 LYS A 14 4.762 12.502 3.830 1.00 1.00 H new ATOM 0 HD3 LYS A 14 3.966 11.221 4.722 1.00 1.00 H new ATOM 0 HE2 LYS A 14 4.863 13.172 6.643 1.00 1.00 H new ATOM 0 HE3 LYS A 14 4.073 14.044 5.344 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 2.495 13.359 7.028 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 2.158 12.574 5.561 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 2.924 11.730 6.819 1.00 1.00 H new ATOM 246 N CYS A 15 9.811 10.340 5.583 1.00 1.00 N ATOM 247 CA CYS A 15 10.360 9.539 6.664 1.00 1.00 C ATOM 248 C CYS A 15 9.699 9.979 7.971 1.00 1.00 C ATOM 249 O CYS A 15 9.865 11.119 8.403 1.00 1.00 O ATOM 250 CB CYS A 15 11.885 9.648 6.730 1.00 1.00 C ATOM 251 SG CYS A 15 12.527 8.614 8.097 1.00 1.00 S ATOM 0 H CYS A 15 10.426 11.081 5.247 1.00 1.00 H new ATOM 0 HA CYS A 15 10.144 8.486 6.486 1.00 1.00 H new ATOM 0 HB2 CYS A 15 12.322 9.328 5.784 1.00 1.00 H new ATOM 0 HB3 CYS A 15 12.178 10.687 6.881 1.00 1.00 H new ATOM 256 N PHE A 16 8.963 9.051 8.566 1.00 1.00 N ATOM 257 CA PHE A 16 8.276 9.329 9.816 1.00 1.00 C ATOM 258 C PHE A 16 9.199 9.092 11.013 1.00 1.00 C ATOM 259 O PHE A 16 8.739 9.026 12.152 1.00 1.00 O ATOM 260 CB PHE A 16 7.093 8.363 9.900 1.00 1.00 C ATOM 261 CG PHE A 16 5.924 8.882 10.741 1.00 1.00 C ATOM 262 CD1 PHE A 16 5.029 9.750 10.199 1.00 1.00 C ATOM 263 CD2 PHE A 16 5.782 8.475 12.031 1.00 1.00 C ATOM 264 CE1 PHE A 16 3.944 10.231 10.979 1.00 1.00 C ATOM 265 CE2 PHE A 16 4.698 8.956 12.811 1.00 1.00 C ATOM 266 CZ PHE A 16 3.802 9.824 12.269 1.00 1.00 C ATOM 0 H PHE A 16 8.828 8.106 8.206 1.00 1.00 H new ATOM 0 HA PHE A 16 7.954 10.370 9.840 1.00 1.00 H new ATOM 0 HB2 PHE A 16 6.737 8.153 8.892 1.00 1.00 H new ATOM 0 HB3 PHE A 16 7.438 7.418 10.320 1.00 1.00 H new ATOM 0 HD1 PHE A 16 5.143 10.074 9.175 1.00 1.00 H new ATOM 0 HD2 PHE A 16 6.494 7.786 12.462 1.00 1.00 H new ATOM 0 HE1 PHE A 16 3.232 10.919 10.548 1.00 1.00 H new ATOM 0 HE2 PHE A 16 4.585 8.633 13.835 1.00 1.00 H new ATOM 0 HZ PHE A 16 2.978 10.190 12.863 1.00 1.00 H new ATOM 276 N ASN A 17 10.484 8.970 10.714 1.00 1.00 N ATOM 277 CA ASN A 17 11.475 8.741 11.752 1.00 1.00 C ATOM 278 C ASN A 17 12.282 10.023 11.972 1.00 1.00 C ATOM 279 O ASN A 17 12.464 10.459 13.107 1.00 1.00 O ATOM 280 CB ASN A 17 12.449 7.633 11.348 1.00 1.00 C ATOM 281 CG ASN A 17 13.244 7.134 12.557 1.00 1.00 C ATOM 282 OD1 ASN A 17 12.868 7.326 13.702 1.00 1.00 O ATOM 283 ND2 ASN A 17 14.360 6.485 12.240 1.00 1.00 N ATOM 0 H ASN A 17 10.862 9.025 9.768 1.00 1.00 H new ATOM 0 HA ASN A 17 10.950 8.446 12.661 1.00 1.00 H new ATOM 0 HB2 ASN A 17 11.898 6.804 10.903 1.00 1.00 H new ATOM 0 HB3 ASN A 17 13.134 8.006 10.587 1.00 1.00 H new ATOM 0 HD21 ASN A 17 14.960 6.113 12.976 1.00 1.00 H new ATOM 0 HD22 ASN A 17 14.616 6.359 11.261 1.00 1.00 H new ATOM 290 N CYS A 18 12.744 10.590 10.867 1.00 1.00 N ATOM 291 CA CYS A 18 13.527 11.812 10.924 1.00 1.00 C ATOM 292 C CYS A 18 12.624 12.980 10.524 1.00 1.00 C ATOM 293 O CYS A 18 12.792 14.095 11.016 1.00 1.00 O ATOM 294 CB CYS A 18 14.774 11.727 10.042 1.00 1.00 C ATOM 295 SG CYS A 18 14.303 11.270 8.334 1.00 1.00 S ATOM 0 H CYS A 18 12.591 10.225 9.927 1.00 1.00 H new ATOM 0 HA CYS A 18 13.891 11.966 11.940 1.00 1.00 H new ATOM 0 HB2 CYS A 18 15.294 12.685 10.041 1.00 1.00 H new ATOM 0 HB3 CYS A 18 15.466 10.989 10.447 1.00 1.00 H new ATOM 300 N GLY A 19 11.686 12.685 9.637 1.00 1.00 N ATOM 301 CA GLY A 19 10.756 13.697 9.165 1.00 1.00 C ATOM 302 C GLY A 19 11.176 14.231 7.794 1.00 1.00 C ATOM 303 O GLY A 19 10.469 15.042 7.197 1.00 1.00 O ATOM 0 H GLY A 19 11.550 11.759 9.232 1.00 1.00 H new ATOM 0 HA2 GLY A 19 9.753 13.274 9.103 1.00 1.00 H new ATOM 0 HA3 GLY A 19 10.712 14.518 9.881 1.00 1.00 H new ATOM 307 N LYS A 20 12.325 13.756 7.336 1.00 1.00 N ATOM 308 CA LYS A 20 12.847 14.175 6.047 1.00 1.00 C ATOM 309 C LYS A 20 12.113 13.424 4.934 1.00 1.00 C ATOM 310 O LYS A 20 11.801 12.243 5.080 1.00 1.00 O ATOM 311 CB LYS A 20 14.367 14.007 6.004 1.00 1.00 C ATOM 312 CG LYS A 20 15.050 14.934 7.011 1.00 1.00 C ATOM 313 CD LYS A 20 15.264 16.327 6.416 1.00 1.00 C ATOM 314 CE LYS A 20 15.825 17.290 7.464 1.00 1.00 C ATOM 315 NZ LYS A 20 16.045 18.629 6.873 1.00 1.00 N ATOM 0 H LYS A 20 12.909 13.085 7.835 1.00 1.00 H new ATOM 0 HA LYS A 20 12.662 15.238 5.889 1.00 1.00 H new ATOM 0 HB2 LYS A 20 14.628 12.972 6.222 1.00 1.00 H new ATOM 0 HB3 LYS A 20 14.732 14.223 5.000 1.00 1.00 H new ATOM 0 HG2 LYS A 20 14.442 15.009 7.912 1.00 1.00 H new ATOM 0 HG3 LYS A 20 16.009 14.510 7.308 1.00 1.00 H new ATOM 0 HD2 LYS A 20 15.949 16.264 5.571 1.00 1.00 H new ATOM 0 HD3 LYS A 20 14.319 16.712 6.032 1.00 1.00 H new ATOM 0 HE2 LYS A 20 15.134 17.366 8.304 1.00 1.00 H new ATOM 0 HE3 LYS A 20 16.764 16.901 7.858 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 16.426 19.270 7.598 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 16.722 18.554 6.087 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 15.142 19.005 6.519 1.00 1.00 H new ATOM 328 N GLU A 21 11.859 14.139 3.848 1.00 1.00 N ATOM 329 CA GLU A 21 11.167 13.554 2.712 1.00 1.00 C ATOM 330 C GLU A 21 12.177 13.022 1.693 1.00 1.00 C ATOM 331 O GLU A 21 13.186 13.670 1.417 1.00 1.00 O ATOM 332 CB GLU A 21 10.218 14.566 2.068 1.00 1.00 C ATOM 333 CG GLU A 21 10.998 15.667 1.347 1.00 1.00 C ATOM 334 CD GLU A 21 10.829 15.556 -0.170 1.00 1.00 C ATOM 335 OE1 GLU A 21 9.741 15.202 -0.648 1.00 1.00 O ATOM 336 OE2 GLU A 21 11.878 15.854 -0.858 1.00 1.00 O ATOM 0 H GLU A 21 12.120 15.118 3.731 1.00 1.00 H new ATOM 0 HA GLU A 21 10.565 12.718 3.068 1.00 1.00 H new ATOM 0 HB2 GLU A 21 9.563 14.057 1.361 1.00 1.00 H new ATOM 0 HB3 GLU A 21 9.579 15.009 2.832 1.00 1.00 H new ATOM 0 HG2 GLU A 21 10.651 16.644 1.685 1.00 1.00 H new ATOM 0 HG3 GLU A 21 12.055 15.597 1.605 1.00 1.00 H new ATOM 344 N GLY A 22 11.870 11.849 1.160 1.00 1.00 N ATOM 345 CA GLY A 22 12.738 11.223 0.177 1.00 1.00 C ATOM 346 C GLY A 22 12.968 9.748 0.509 1.00 1.00 C ATOM 347 O GLY A 22 13.482 8.994 -0.317 1.00 1.00 O ATOM 0 H GLY A 22 11.032 11.315 1.390 1.00 1.00 H new ATOM 0 HA2 GLY A 22 12.294 11.311 -0.814 1.00 1.00 H new ATOM 0 HA3 GLY A 22 13.694 11.746 0.145 1.00 1.00 H new ATOM 351 N HIS A 23 12.578 9.378 1.720 1.00 1.00 N ATOM 352 CA HIS A 23 12.735 8.006 2.171 1.00 1.00 C ATOM 353 C HIS A 23 11.655 7.679 3.204 1.00 1.00 C ATOM 354 O HIS A 23 11.007 8.578 3.737 1.00 1.00 O ATOM 355 CB HIS A 23 14.151 7.767 2.699 1.00 1.00 C ATOM 356 CG HIS A 23 14.448 8.470 4.002 1.00 1.00 C ATOM 357 ND1 HIS A 23 14.790 9.809 4.071 1.00 1.00 N ATOM 358 CD2 HIS A 23 14.450 8.006 5.285 1.00 1.00 C ATOM 359 CE1 HIS A 23 14.987 10.126 5.342 1.00 1.00 C ATOM 360 NE2 HIS A 23 14.776 9.007 6.093 1.00 1.00 N ATOM 0 H HIS A 23 12.153 10.005 2.403 1.00 1.00 H new ATOM 0 HA HIS A 23 12.603 7.325 1.330 1.00 1.00 H new ATOM 0 HB2 HIS A 23 14.301 6.696 2.834 1.00 1.00 H new ATOM 0 HB3 HIS A 23 14.868 8.098 1.948 1.00 1.00 H new ATOM 0 HD1 HIS A 23 14.876 10.444 3.278 1.00 1.00 H new ATOM 0 HD2 HIS A 23 14.224 6.995 5.591 1.00 1.00 H new ATOM 0 HE1 HIS A 23 15.266 11.099 5.718 1.00 1.00 H new ATOM 368 N ILE A 24 11.493 6.388 3.454 1.00 1.00 N ATOM 369 CA ILE A 24 10.502 5.930 4.413 1.00 1.00 C ATOM 370 C ILE A 24 11.180 5.682 5.762 1.00 1.00 C ATOM 371 O ILE A 24 12.400 5.543 5.831 1.00 1.00 O ATOM 372 CB ILE A 24 9.753 4.712 3.869 1.00 1.00 C ATOM 373 CG1 ILE A 24 10.730 3.644 3.373 1.00 1.00 C ATOM 374 CG2 ILE A 24 8.753 5.122 2.786 1.00 1.00 C ATOM 375 CD1 ILE A 24 10.011 2.317 3.123 1.00 1.00 C ATOM 0 H ILE A 24 12.031 5.645 3.009 1.00 1.00 H new ATOM 0 HA ILE A 24 9.744 6.697 4.573 1.00 1.00 H new ATOM 0 HB ILE A 24 9.181 4.270 4.685 1.00 1.00 H new ATOM 0 HG12 ILE A 24 11.208 3.982 2.453 1.00 1.00 H new ATOM 0 HG13 ILE A 24 11.521 3.500 4.109 1.00 1.00 H new ATOM 0 HG21 ILE A 24 8.234 4.238 2.416 1.00 1.00 H new ATOM 0 HG22 ILE A 24 8.028 5.819 3.206 1.00 1.00 H new ATOM 0 HG23 ILE A 24 9.284 5.602 1.964 1.00 1.00 H new ATOM 0 HD11 ILE A 24 10.728 1.575 2.771 1.00 1.00 H new ATOM 0 HD12 ILE A 24 9.555 1.970 4.050 1.00 1.00 H new ATOM 0 HD13 ILE A 24 9.237 2.459 2.369 1.00 1.00 H new ATOM 387 N ALA A 25 10.359 5.636 6.801 1.00 1.00 N ATOM 388 CA ALA A 25 10.865 5.408 8.144 1.00 1.00 C ATOM 389 C ALA A 25 11.550 4.041 8.202 1.00 1.00 C ATOM 390 O ALA A 25 12.576 3.885 8.862 1.00 1.00 O ATOM 391 CB ALA A 25 9.717 5.527 9.149 1.00 1.00 C ATOM 0 H ALA A 25 9.348 5.753 6.740 1.00 1.00 H new ATOM 0 HA ALA A 25 11.608 6.161 8.406 1.00 1.00 H new ATOM 0 HB1 ALA A 25 10.096 5.356 10.156 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.283 6.525 9.089 1.00 1.00 H new ATOM 0 HB3 ALA A 25 8.953 4.785 8.918 1.00 1.00 H new ATOM 397 N LYS A 26 10.956 3.087 7.501 1.00 1.00 N ATOM 398 CA LYS A 26 11.496 1.738 7.464 1.00 1.00 C ATOM 399 C LYS A 26 12.840 1.753 6.733 1.00 1.00 C ATOM 400 O LYS A 26 13.635 0.823 6.870 1.00 1.00 O ATOM 401 CB LYS A 26 10.478 0.770 6.860 1.00 1.00 C ATOM 402 CG LYS A 26 10.948 -0.679 7.002 1.00 1.00 C ATOM 403 CD LYS A 26 11.616 -1.168 5.715 1.00 1.00 C ATOM 404 CE LYS A 26 10.573 -1.472 4.638 1.00 1.00 C ATOM 405 NZ LYS A 26 11.174 -1.364 3.289 1.00 1.00 N ATOM 0 H LYS A 26 10.106 3.221 6.954 1.00 1.00 H new ATOM 0 HA LYS A 26 11.685 1.375 8.474 1.00 1.00 H new ATOM 0 HB2 LYS A 26 9.515 0.894 7.355 1.00 1.00 H new ATOM 0 HB3 LYS A 26 10.327 1.006 5.806 1.00 1.00 H new ATOM 0 HG2 LYS A 26 11.650 -0.758 7.833 1.00 1.00 H new ATOM 0 HG3 LYS A 26 10.098 -1.319 7.241 1.00 1.00 H new ATOM 0 HD2 LYS A 26 12.310 -0.411 5.351 1.00 1.00 H new ATOM 0 HD3 LYS A 26 12.202 -2.064 5.922 1.00 1.00 H new ATOM 0 HE2 LYS A 26 10.172 -2.475 4.785 1.00 1.00 H new ATOM 0 HE3 LYS A 26 9.737 -0.778 4.727 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 10.453 -1.573 2.570 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 11.535 -0.399 3.146 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 11.957 -2.043 3.202 1.00 1.00 H new ATOM 418 N ASN A 27 13.053 2.817 5.973 1.00 1.00 N ATOM 419 CA ASN A 27 14.288 2.964 5.221 1.00 1.00 C ATOM 420 C ASN A 27 15.112 4.105 5.820 1.00 1.00 C ATOM 421 O ASN A 27 16.004 4.642 5.165 1.00 1.00 O ATOM 422 CB ASN A 27 14.003 3.305 3.757 1.00 1.00 C ATOM 423 CG ASN A 27 15.252 3.107 2.895 1.00 1.00 C ATOM 424 OD1 ASN A 27 15.245 1.984 2.183 1.00 1.00 O flip ATOM 425 ND2 ASN A 27 16.161 3.920 2.877 1.00 1.00 N flip ATOM 0 H ASN A 27 12.392 3.585 5.862 1.00 1.00 H new ATOM 0 HA ASN A 27 14.829 2.019 5.273 1.00 1.00 H new ATOM 0 HB2 ASN A 27 13.195 2.675 3.384 1.00 1.00 H new ATOM 0 HB3 ASN A 27 13.663 4.338 3.680 1.00 1.00 H new ATOM 0 HD21 ASN A 27 16.103 4.763 3.449 1.00 1.00 H new ATOM 0 HD22 ASN A 27 16.979 3.757 2.290 1.00 1.00 H new ATOM 432 N CYS A 28 14.785 4.441 7.059 1.00 1.00 N ATOM 433 CA CYS A 28 15.484 5.509 7.754 1.00 1.00 C ATOM 434 C CYS A 28 16.862 4.989 8.170 1.00 1.00 C ATOM 435 O CYS A 28 16.964 4.050 8.957 1.00 1.00 O ATOM 436 CB CYS A 28 14.683 6.024 8.952 1.00 1.00 C ATOM 437 SG CYS A 28 15.533 7.461 9.702 1.00 1.00 S ATOM 0 H CYS A 28 14.045 3.993 7.600 1.00 1.00 H new ATOM 0 HA CYS A 28 15.604 6.363 7.087 1.00 1.00 H new ATOM 0 HB2 CYS A 28 13.680 6.309 8.634 1.00 1.00 H new ATOM 0 HB3 CYS A 28 14.569 5.232 9.692 1.00 1.00 H new ATOM 442 N ARG A 29 17.888 5.624 7.622 1.00 1.00 N ATOM 443 CA ARG A 29 19.256 5.238 7.926 1.00 1.00 C ATOM 444 C ARG A 29 19.681 5.813 9.278 1.00 1.00 C ATOM 445 O ARG A 29 20.819 5.624 9.707 1.00 1.00 O ATOM 446 CB ARG A 29 20.220 5.728 6.845 1.00 1.00 C ATOM 447 CG ARG A 29 20.003 4.972 5.532 1.00 1.00 C ATOM 448 CD ARG A 29 20.841 5.578 4.405 1.00 1.00 C ATOM 449 NE ARG A 29 22.265 5.217 4.583 1.00 1.00 N ATOM 450 CZ ARG A 29 23.264 5.668 3.794 1.00 1.00 C ATOM 451 NH1 ARG A 29 23.002 6.501 2.765 1.00 1.00 N ATOM 452 NH2 ARG A 29 24.501 5.280 4.044 1.00 1.00 N ATOM 0 H ARG A 29 17.800 6.403 6.969 1.00 1.00 H new ATOM 0 HA ARG A 29 19.293 4.149 7.962 1.00 1.00 H new ATOM 0 HB2 ARG A 29 20.076 6.796 6.682 1.00 1.00 H new ATOM 0 HB3 ARG A 29 21.248 5.592 7.181 1.00 1.00 H new ATOM 0 HG2 ARG A 29 20.269 3.923 5.664 1.00 1.00 H new ATOM 0 HG3 ARG A 29 18.948 5.002 5.261 1.00 1.00 H new ATOM 0 HD2 ARG A 29 20.484 5.217 3.441 1.00 1.00 H new ATOM 0 HD3 ARG A 29 20.730 6.662 4.401 1.00 1.00 H new ATOM 0 HE ARG A 29 22.507 4.589 5.349 1.00 1.00 H new ATOM 0 HH11 ARG A 29 22.043 6.795 2.578 1.00 1.00 H new ATOM 0 HH12 ARG A 29 23.763 6.837 2.174 1.00 1.00 H new ATOM 0 HH21 ARG A 29 24.690 4.649 4.823 1.00 1.00 H new ATOM 0 HH22 ARG A 29 25.268 5.611 3.458 1.00 1.00 H new ATOM 465 N ALA A 30 18.746 6.504 9.913 1.00 1.00 N ATOM 466 CA ALA A 30 19.010 7.108 11.208 1.00 1.00 C ATOM 467 C ALA A 30 19.857 6.152 12.049 1.00 1.00 C ATOM 468 O ALA A 30 19.333 5.206 12.635 1.00 1.00 O ATOM 469 CB ALA A 30 17.685 7.464 11.885 1.00 1.00 C ATOM 0 H ALA A 30 17.804 6.659 9.555 1.00 1.00 H new ATOM 0 HA ALA A 30 19.575 8.033 11.092 1.00 1.00 H new ATOM 0 HB1 ALA A 30 17.883 7.917 12.856 1.00 1.00 H new ATOM 0 HB2 ALA A 30 17.135 8.169 11.261 1.00 1.00 H new ATOM 0 HB3 ALA A 30 17.091 6.560 12.021 1.00 1.00 H new ATOM 475 N PRO A 31 21.186 6.438 12.082 1.00 1.00 N ATOM 476 CA PRO A 31 22.111 5.614 12.842 1.00 1.00 C ATOM 477 C PRO A 31 21.980 5.884 14.342 1.00 1.00 C ATOM 478 O PRO A 31 22.946 6.279 14.992 1.00 1.00 O ATOM 479 CB PRO A 31 23.486 5.959 12.294 1.00 1.00 C ATOM 480 CG PRO A 31 23.328 7.291 11.579 1.00 1.00 C ATOM 481 CD PRO A 31 21.841 7.550 11.400 1.00 1.00 C ATOM 0 HA PRO A 31 21.910 4.548 12.735 1.00 1.00 H new ATOM 0 HB2 PRO A 31 24.219 6.031 13.097 1.00 1.00 H new ATOM 0 HB3 PRO A 31 23.838 5.188 11.609 1.00 1.00 H new ATOM 0 HG2 PRO A 31 23.788 8.092 12.158 1.00 1.00 H new ATOM 0 HG3 PRO A 31 23.831 7.267 10.612 1.00 1.00 H new ATOM 0 HD2 PRO A 31 21.551 8.507 11.834 1.00 1.00 H new ATOM 0 HD3 PRO A 31 21.569 7.583 10.345 1.00 1.00 H new ATOM 489 N ARG A 32 20.776 5.659 14.849 1.00 1.00 N ATOM 490 CA ARG A 32 20.506 5.873 16.260 1.00 1.00 C ATOM 491 C ARG A 32 21.231 7.126 16.755 1.00 1.00 C ATOM 492 O ARG A 32 22.378 7.052 17.192 1.00 1.00 O ATOM 493 CB ARG A 32 20.953 4.670 17.094 1.00 1.00 C ATOM 494 CG ARG A 32 20.242 4.649 18.449 1.00 1.00 C ATOM 495 CD ARG A 32 20.917 3.664 19.407 1.00 1.00 C ATOM 496 NE ARG A 32 19.928 2.680 19.901 1.00 1.00 N ATOM 497 CZ ARG A 32 20.246 1.445 20.343 1.00 1.00 C ATOM 498 NH1 ARG A 32 21.531 1.031 20.355 1.00 1.00 N ATOM 499 NH2 ARG A 32 19.281 0.647 20.762 1.00 1.00 N ATOM 0 H ARG A 32 19.977 5.331 14.307 1.00 1.00 H new ATOM 0 HA ARG A 32 19.430 6.002 16.376 1.00 1.00 H new ATOM 0 HB2 ARG A 32 20.740 3.748 16.553 1.00 1.00 H new ATOM 0 HB3 ARG A 32 22.032 4.708 17.246 1.00 1.00 H new ATOM 0 HG2 ARG A 32 20.250 5.649 18.884 1.00 1.00 H new ATOM 0 HG3 ARG A 32 19.197 4.370 18.311 1.00 1.00 H new ATOM 0 HD2 ARG A 32 21.732 3.149 18.898 1.00 1.00 H new ATOM 0 HD3 ARG A 32 21.356 4.203 20.246 1.00 1.00 H new ATOM 0 HE ARG A 32 18.945 2.952 19.908 1.00 1.00 H new ATOM 0 HH11 ARG A 32 22.270 1.653 20.028 1.00 1.00 H new ATOM 0 HH12 ARG A 32 21.762 0.096 20.691 1.00 1.00 H new ATOM 0 HH21 ARG A 32 18.313 0.967 20.748 1.00 1.00 H new ATOM 0 HH22 ARG A 32 19.504 -0.289 21.099 1.00 1.00 H new ATOM 512 N LYS A 33 20.531 8.248 16.670 1.00 1.00 N ATOM 513 CA LYS A 33 21.093 9.515 17.104 1.00 1.00 C ATOM 514 C LYS A 33 19.961 10.446 17.546 1.00 1.00 C ATOM 515 O LYS A 33 20.044 11.071 18.602 1.00 1.00 O ATOM 516 CB LYS A 33 21.985 10.108 16.012 1.00 1.00 C ATOM 517 CG LYS A 33 21.299 10.038 14.646 1.00 1.00 C ATOM 518 CD LYS A 33 21.000 11.439 14.110 1.00 1.00 C ATOM 519 CE LYS A 33 22.290 12.164 13.721 1.00 1.00 C ATOM 520 NZ LYS A 33 22.124 12.861 12.426 1.00 1.00 N ATOM 0 H LYS A 33 19.580 8.305 16.307 1.00 1.00 H new ATOM 0 HA LYS A 33 21.741 9.368 17.968 1.00 1.00 H new ATOM 0 HB2 LYS A 33 22.220 11.145 16.252 1.00 1.00 H new ATOM 0 HB3 LYS A 33 22.931 9.567 15.976 1.00 1.00 H new ATOM 0 HG2 LYS A 33 21.937 9.504 13.942 1.00 1.00 H new ATOM 0 HG3 LYS A 33 20.372 9.471 14.729 1.00 1.00 H new ATOM 0 HD2 LYS A 33 20.343 11.368 13.243 1.00 1.00 H new ATOM 0 HD3 LYS A 33 20.468 12.016 14.867 1.00 1.00 H new ATOM 0 HE2 LYS A 33 22.558 12.883 14.496 1.00 1.00 H new ATOM 0 HE3 LYS A 33 23.110 11.449 13.653 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 23.009 13.348 12.178 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 21.890 12.168 11.686 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 21.356 13.558 12.503 1.00 1.00 H new ATOM 533 N LYS A 34 18.930 10.507 16.716 1.00 1.00 N ATOM 534 CA LYS A 34 17.784 11.350 17.008 1.00 1.00 C ATOM 535 C LYS A 34 17.300 11.071 18.432 1.00 1.00 C ATOM 536 O LYS A 34 17.761 11.701 19.383 1.00 1.00 O ATOM 537 CB LYS A 34 16.700 11.168 15.944 1.00 1.00 C ATOM 538 CG LYS A 34 16.705 12.332 14.951 1.00 1.00 C ATOM 539 CD LYS A 34 17.669 12.063 13.795 1.00 1.00 C ATOM 540 CE LYS A 34 17.055 11.095 12.782 1.00 1.00 C ATOM 541 NZ LYS A 34 17.815 11.120 11.513 1.00 1.00 N ATOM 0 H LYS A 34 18.865 9.986 15.841 1.00 1.00 H new ATOM 0 HA LYS A 34 18.066 12.402 16.967 1.00 1.00 H new ATOM 0 HB2 LYS A 34 16.862 10.231 15.412 1.00 1.00 H new ATOM 0 HB3 LYS A 34 15.723 11.098 16.423 1.00 1.00 H new ATOM 0 HG2 LYS A 34 15.699 12.486 14.561 1.00 1.00 H new ATOM 0 HG3 LYS A 34 16.993 13.250 15.463 1.00 1.00 H new ATOM 0 HD2 LYS A 34 17.920 13.001 13.300 1.00 1.00 H new ATOM 0 HD3 LYS A 34 18.600 11.648 14.182 1.00 1.00 H new ATOM 0 HE2 LYS A 34 17.053 10.085 13.191 1.00 1.00 H new ATOM 0 HE3 LYS A 34 16.016 11.366 12.595 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 17.494 10.343 10.901 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 17.657 12.028 11.031 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 18.829 11.007 11.713 1.00 1.00 H new ATOM 554 N GLY A 35 16.377 10.126 18.535 1.00 1.00 N ATOM 555 CA GLY A 35 15.826 9.755 19.827 1.00 1.00 C ATOM 556 C GLY A 35 15.006 8.468 19.725 1.00 1.00 C ATOM 557 O GLY A 35 15.509 7.442 19.270 1.00 1.00 O ATOM 0 H GLY A 35 15.997 9.606 17.744 1.00 1.00 H new ATOM 0 HA2 GLY A 35 16.634 9.619 20.545 1.00 1.00 H new ATOM 0 HA3 GLY A 35 15.197 10.562 20.203 1.00 1.00 H new ATOM 561 N CYS A 36 13.757 8.564 20.157 1.00 1.00 N ATOM 562 CA CYS A 36 12.862 7.419 20.119 1.00 1.00 C ATOM 563 C CYS A 36 13.044 6.711 18.775 1.00 1.00 C ATOM 564 O CYS A 36 12.813 7.302 17.722 1.00 1.00 O ATOM 565 CB CYS A 36 11.408 7.831 20.356 1.00 1.00 C ATOM 566 SG CYS A 36 10.336 6.348 20.389 1.00 1.00 S ATOM 0 H CYS A 36 13.344 9.416 20.535 1.00 1.00 H new ATOM 0 HA CYS A 36 13.112 6.731 20.927 1.00 1.00 H new ATOM 0 HB2 CYS A 36 11.324 8.372 21.298 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.080 8.509 19.568 1.00 1.00 H new ATOM 571 N TRP A 37 13.456 5.455 18.856 1.00 1.00 N ATOM 572 CA TRP A 37 13.672 4.660 17.659 1.00 1.00 C ATOM 573 C TRP A 37 12.365 3.935 17.331 1.00 1.00 C ATOM 574 O TRP A 37 12.350 3.010 16.520 1.00 1.00 O ATOM 575 CB TRP A 37 14.855 3.707 17.839 1.00 1.00 C ATOM 576 CG TRP A 37 15.441 3.186 16.525 1.00 1.00 C ATOM 577 CD1 TRP A 37 14.947 3.329 15.288 1.00 1.00 C ATOM 578 CD2 TRP A 37 16.660 2.430 16.367 1.00 1.00 C ATOM 579 NE1 TRP A 37 15.755 2.722 14.348 1.00 1.00 N ATOM 580 CE2 TRP A 37 16.830 2.158 15.025 1.00 1.00 C ATOM 581 CE3 TRP A 37 17.589 1.991 17.327 1.00 1.00 C ATOM 582 CZ2 TRP A 37 17.919 1.437 14.521 1.00 1.00 C ATOM 583 CZ3 TRP A 37 18.672 1.272 16.806 1.00 1.00 C ATOM 584 CH2 TRP A 37 18.857 0.989 15.458 1.00 1.00 C ATOM 0 H TRP A 37 13.646 4.968 19.732 1.00 1.00 H new ATOM 0 HA TRP A 37 13.938 5.297 16.816 1.00 1.00 H new ATOM 0 HB2 TRP A 37 15.639 4.219 18.397 1.00 1.00 H new ATOM 0 HB3 TRP A 37 14.536 2.858 18.444 1.00 1.00 H new ATOM 0 HD1 TRP A 37 14.032 3.853 15.056 1.00 1.00 H new ATOM 0 HE1 TRP A 37 15.593 2.693 13.341 1.00 1.00 H new ATOM 0 HE3 TRP A 37 17.476 2.192 18.382 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 18.029 1.237 13.465 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 19.416 0.912 17.501 1.00 1.00 H new ATOM 0 HH2 TRP A 37 19.720 0.426 15.135 1.00 1.00 H new ATOM 595 N LYS A 38 11.299 4.382 17.979 1.00 1.00 N ATOM 596 CA LYS A 38 9.990 3.787 17.767 1.00 1.00 C ATOM 597 C LYS A 38 9.136 4.734 16.921 1.00 1.00 C ATOM 598 O LYS A 38 8.475 4.303 15.977 1.00 1.00 O ATOM 599 CB LYS A 38 9.350 3.410 19.104 1.00 1.00 C ATOM 600 CG LYS A 38 8.255 2.359 18.910 1.00 1.00 C ATOM 601 CD LYS A 38 8.773 0.959 19.246 1.00 1.00 C ATOM 602 CE LYS A 38 7.615 -0.018 19.456 1.00 1.00 C ATOM 603 NZ LYS A 38 7.310 -0.158 20.897 1.00 1.00 N ATOM 0 H LYS A 38 11.315 5.149 18.651 1.00 1.00 H new ATOM 0 HA LYS A 38 10.080 2.855 17.210 1.00 1.00 H new ATOM 0 HB2 LYS A 38 10.113 3.025 19.781 1.00 1.00 H new ATOM 0 HB3 LYS A 38 8.927 4.299 19.572 1.00 1.00 H new ATOM 0 HG2 LYS A 38 7.401 2.597 19.545 1.00 1.00 H new ATOM 0 HG3 LYS A 38 7.902 2.382 17.879 1.00 1.00 H new ATOM 0 HD2 LYS A 38 9.414 0.601 18.440 1.00 1.00 H new ATOM 0 HD3 LYS A 38 9.386 1.001 20.146 1.00 1.00 H new ATOM 0 HE2 LYS A 38 6.732 0.336 18.924 1.00 1.00 H new ATOM 0 HE3 LYS A 38 7.871 -0.991 19.036 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 6.522 -0.825 21.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 8.149 -0.517 21.396 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 7.045 0.769 21.287 1.00 1.00 H new ATOM 616 N CYS A 39 9.178 6.006 17.289 1.00 1.00 N ATOM 617 CA CYS A 39 8.416 7.017 16.576 1.00 1.00 C ATOM 618 C CYS A 39 9.394 7.880 15.776 1.00 1.00 C ATOM 619 O CYS A 39 9.024 8.460 14.756 1.00 1.00 O ATOM 620 CB CYS A 39 7.560 7.856 17.527 1.00 1.00 C ATOM 621 SG CYS A 39 8.606 8.559 18.854 1.00 1.00 S ATOM 0 H CYS A 39 9.728 6.360 18.072 1.00 1.00 H new ATOM 0 HA CYS A 39 7.716 6.535 15.893 1.00 1.00 H new ATOM 0 HB2 CYS A 39 7.069 8.658 16.976 1.00 1.00 H new ATOM 0 HB3 CYS A 39 6.773 7.239 17.961 1.00 1.00 H new ATOM 626 N GLY A 40 10.622 7.937 16.268 1.00 1.00 N ATOM 627 CA GLY A 40 11.656 8.719 15.612 1.00 1.00 C ATOM 628 C GLY A 40 11.736 10.128 16.204 1.00 1.00 C ATOM 629 O GLY A 40 12.263 11.042 15.571 1.00 1.00 O ATOM 0 H GLY A 40 10.925 7.454 17.114 1.00 1.00 H new ATOM 0 HA2 GLY A 40 12.619 8.220 15.721 1.00 1.00 H new ATOM 0 HA3 GLY A 40 11.448 8.781 14.544 1.00 1.00 H new ATOM 633 N LYS A 41 11.207 10.259 17.411 1.00 1.00 N ATOM 634 CA LYS A 41 11.212 11.541 18.096 1.00 1.00 C ATOM 635 C LYS A 41 12.575 11.756 18.756 1.00 1.00 C ATOM 636 O LYS A 41 12.906 11.091 19.736 1.00 1.00 O ATOM 637 CB LYS A 41 10.036 11.633 19.070 1.00 1.00 C ATOM 638 CG LYS A 41 9.645 13.091 19.322 1.00 1.00 C ATOM 639 CD LYS A 41 8.165 13.205 19.693 1.00 1.00 C ATOM 640 CE LYS A 41 7.537 14.450 19.063 1.00 1.00 C ATOM 641 NZ LYS A 41 6.407 14.072 18.185 1.00 1.00 N ATOM 0 H LYS A 41 10.772 9.498 17.933 1.00 1.00 H new ATOM 0 HA LYS A 41 11.070 12.354 17.384 1.00 1.00 H new ATOM 0 HB2 LYS A 41 9.182 11.088 18.667 1.00 1.00 H new ATOM 0 HB3 LYS A 41 10.302 11.156 20.013 1.00 1.00 H new ATOM 0 HG2 LYS A 41 10.258 13.502 20.124 1.00 1.00 H new ATOM 0 HG3 LYS A 41 9.847 13.685 18.431 1.00 1.00 H new ATOM 0 HD2 LYS A 41 7.633 12.315 19.357 1.00 1.00 H new ATOM 0 HD3 LYS A 41 8.060 13.249 20.777 1.00 1.00 H new ATOM 0 HE2 LYS A 41 7.188 15.124 19.845 1.00 1.00 H new ATOM 0 HE3 LYS A 41 8.288 14.992 18.487 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.992 14.928 17.765 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 6.750 13.447 17.428 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 5.684 13.575 18.744 1.00 1.00 H new ATOM 654 N GLU A 42 13.330 12.687 18.191 1.00 1.00 N ATOM 655 CA GLU A 42 14.650 12.998 18.713 1.00 1.00 C ATOM 656 C GLU A 42 14.533 13.727 20.053 1.00 1.00 C ATOM 657 O GLU A 42 14.862 14.908 20.153 1.00 1.00 O ATOM 658 CB GLU A 42 15.455 13.825 17.708 1.00 1.00 C ATOM 659 CG GLU A 42 14.881 15.236 17.574 1.00 1.00 C ATOM 660 CD GLU A 42 14.988 15.737 16.132 1.00 1.00 C ATOM 661 OE1 GLU A 42 13.962 16.020 15.496 1.00 1.00 O ATOM 662 OE2 GLU A 42 16.191 15.829 15.675 1.00 1.00 O ATOM 0 H GLU A 42 13.053 13.236 17.377 1.00 1.00 H new ATOM 0 HA GLU A 42 15.185 12.062 18.876 1.00 1.00 H new ATOM 0 HB2 GLU A 42 16.495 13.881 18.028 1.00 1.00 H new ATOM 0 HB3 GLU A 42 15.447 13.331 16.736 1.00 1.00 H new ATOM 0 HG2 GLU A 42 13.837 15.239 17.887 1.00 1.00 H new ATOM 0 HG3 GLU A 42 15.415 15.914 18.239 1.00 1.00 H new ATOM 670 N GLY A 43 14.064 12.992 21.051 1.00 1.00 N ATOM 671 CA GLY A 43 13.900 13.553 22.381 1.00 1.00 C ATOM 672 C GLY A 43 13.542 12.465 23.395 1.00 1.00 C ATOM 673 O GLY A 43 14.360 12.104 24.239 1.00 1.00 O ATOM 0 H GLY A 43 13.792 12.013 20.965 1.00 1.00 H new ATOM 0 HA2 GLY A 43 14.821 14.050 22.686 1.00 1.00 H new ATOM 0 HA3 GLY A 43 13.118 14.312 22.365 1.00 1.00 H new ATOM 677 N HIS A 44 12.317 11.972 23.278 1.00 1.00 N ATOM 678 CA HIS A 44 11.841 10.932 24.174 1.00 1.00 C ATOM 679 C HIS A 44 12.339 9.569 23.690 1.00 1.00 C ATOM 680 O HIS A 44 12.804 9.440 22.558 1.00 1.00 O ATOM 681 CB HIS A 44 10.318 10.991 24.314 1.00 1.00 C ATOM 682 CG HIS A 44 9.571 10.311 23.192 1.00 1.00 C ATOM 683 ND1 HIS A 44 8.656 10.972 22.392 1.00 1.00 N ATOM 684 CD2 HIS A 44 9.614 9.023 22.745 1.00 1.00 C ATOM 685 CE1 HIS A 44 8.175 10.111 21.507 1.00 1.00 C ATOM 686 NE2 HIS A 44 8.770 8.903 21.728 1.00 1.00 N ATOM 0 H HIS A 44 11.641 12.274 22.577 1.00 1.00 H new ATOM 0 HA HIS A 44 12.247 11.094 25.173 1.00 1.00 H new ATOM 0 HB2 HIS A 44 10.032 10.529 25.259 1.00 1.00 H new ATOM 0 HB3 HIS A 44 10.008 12.035 24.363 1.00 1.00 H new ATOM 0 HD1 HIS A 44 8.396 11.955 22.470 1.00 1.00 H new ATOM 0 HD2 HIS A 44 10.231 8.234 23.150 1.00 1.00 H new ATOM 0 HE1 HIS A 44 7.441 10.327 20.745 1.00 1.00 H new ATOM 694 N GLN A 45 12.224 8.585 24.570 1.00 1.00 N ATOM 695 CA GLN A 45 12.657 7.237 24.246 1.00 1.00 C ATOM 696 C GLN A 45 11.468 6.275 24.280 1.00 1.00 C ATOM 697 O GLN A 45 10.377 6.646 24.711 1.00 1.00 O ATOM 698 CB GLN A 45 13.764 6.774 25.195 1.00 1.00 C ATOM 699 CG GLN A 45 14.736 7.915 25.502 1.00 1.00 C ATOM 700 CD GLN A 45 14.676 8.304 26.981 1.00 1.00 C ATOM 701 OE1 GLN A 45 15.423 7.811 27.810 1.00 1.00 O ATOM 702 NE2 GLN A 45 13.747 9.212 27.263 1.00 1.00 N ATOM 0 H GLN A 45 11.837 8.695 25.507 1.00 1.00 H new ATOM 0 HA GLN A 45 13.067 7.241 23.236 1.00 1.00 H new ATOM 0 HB2 GLN A 45 13.323 6.408 26.122 1.00 1.00 H new ATOM 0 HB3 GLN A 45 14.306 5.940 24.748 1.00 1.00 H new ATOM 0 HG2 GLN A 45 15.751 7.613 25.243 1.00 1.00 H new ATOM 0 HG3 GLN A 45 14.494 8.780 24.885 1.00 1.00 H new ATOM 0 HE21 GLN A 45 13.155 9.584 26.520 1.00 1.00 H new ATOM 0 HE22 GLN A 45 13.626 9.537 28.222 1.00 1.00 H new ATOM 711 N MET A 46 11.719 5.058 23.820 1.00 1.00 N ATOM 712 CA MET A 46 10.682 4.040 23.792 1.00 1.00 C ATOM 713 C MET A 46 10.081 3.832 25.184 1.00 1.00 C ATOM 714 O MET A 46 8.863 3.884 25.352 1.00 1.00 O ATOM 715 CB MET A 46 11.274 2.722 23.290 1.00 1.00 C ATOM 716 CG MET A 46 12.023 2.925 21.971 1.00 1.00 C ATOM 717 SD MET A 46 13.646 2.188 22.071 1.00 1.00 S ATOM 718 CE MET A 46 13.197 0.496 22.419 1.00 1.00 C ATOM 0 H MET A 46 12.625 4.754 23.464 1.00 1.00 H new ATOM 0 HA MET A 46 9.890 4.372 23.120 1.00 1.00 H new ATOM 0 HB2 MET A 46 11.953 2.315 24.039 1.00 1.00 H new ATOM 0 HB3 MET A 46 10.478 1.991 23.151 1.00 1.00 H new ATOM 0 HG2 MET A 46 11.461 2.477 21.151 1.00 1.00 H new ATOM 0 HG3 MET A 46 12.111 3.989 21.753 1.00 1.00 H new ATOM 0 HE1 MET A 46 13.961 -0.172 22.022 1.00 1.00 H new ATOM 0 HE2 MET A 46 13.117 0.355 23.497 1.00 1.00 H new ATOM 0 HE3 MET A 46 12.239 0.270 21.951 1.00 1.00 H new ATOM 728 N LYS A 47 10.962 3.601 26.146 1.00 1.00 N ATOM 729 CA LYS A 47 10.533 3.385 27.517 1.00 1.00 C ATOM 730 C LYS A 47 9.759 4.612 28.004 1.00 1.00 C ATOM 731 O LYS A 47 9.021 4.535 28.985 1.00 1.00 O ATOM 732 CB LYS A 47 11.728 3.021 28.401 1.00 1.00 C ATOM 733 CG LYS A 47 11.270 2.622 29.805 1.00 1.00 C ATOM 734 CD LYS A 47 11.704 3.661 30.840 1.00 1.00 C ATOM 735 CE LYS A 47 12.972 3.213 31.569 1.00 1.00 C ATOM 736 NZ LYS A 47 12.694 2.031 32.415 1.00 1.00 N ATOM 0 H LYS A 47 11.971 3.559 26.003 1.00 1.00 H new ATOM 0 HA LYS A 47 9.853 2.535 27.574 1.00 1.00 H new ATOM 0 HB2 LYS A 47 12.283 2.199 27.948 1.00 1.00 H new ATOM 0 HB3 LYS A 47 12.410 3.869 28.464 1.00 1.00 H new ATOM 0 HG2 LYS A 47 10.185 2.518 29.822 1.00 1.00 H new ATOM 0 HG3 LYS A 47 11.687 1.649 30.064 1.00 1.00 H new ATOM 0 HD2 LYS A 47 11.882 4.617 30.348 1.00 1.00 H new ATOM 0 HD3 LYS A 47 10.902 3.818 31.561 1.00 1.00 H new ATOM 0 HE2 LYS A 47 13.750 2.974 30.844 1.00 1.00 H new ATOM 0 HE3 LYS A 47 13.351 4.028 32.186 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 13.351 2.019 33.221 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 11.716 2.078 32.766 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 12.819 1.165 31.853 1.00 1.00 H new ATOM 749 N ASP A 48 9.955 5.715 27.297 1.00 1.00 N ATOM 750 CA ASP A 48 9.285 6.956 27.645 1.00 1.00 C ATOM 751 C ASP A 48 8.612 7.534 26.399 1.00 1.00 C ATOM 752 O ASP A 48 8.622 8.746 26.189 1.00 1.00 O ATOM 753 CB ASP A 48 10.282 7.993 28.167 1.00 1.00 C ATOM 754 CG ASP A 48 9.718 8.969 29.202 1.00 1.00 C ATOM 755 OD1 ASP A 48 9.683 8.675 30.406 1.00 1.00 O ATOM 756 OD2 ASP A 48 9.295 10.089 28.720 1.00 1.00 O ATOM 0 H ASP A 48 10.569 5.775 26.484 1.00 1.00 H new ATOM 0 HA ASP A 48 8.552 6.737 28.422 1.00 1.00 H new ATOM 0 HB2 ASP A 48 11.130 7.469 28.608 1.00 1.00 H new ATOM 0 HB3 ASP A 48 10.665 8.565 27.322 1.00 1.00 H new ATOM 762 N CYS A 49 8.043 6.640 25.604 1.00 1.00 N ATOM 763 CA CYS A 49 7.366 7.045 24.384 1.00 1.00 C ATOM 764 C CYS A 49 5.984 7.586 24.758 1.00 1.00 C ATOM 765 O CYS A 49 5.091 6.820 25.116 1.00 1.00 O ATOM 766 CB CYS A 49 7.276 5.896 23.378 1.00 1.00 C ATOM 767 SG CYS A 49 6.349 6.434 21.895 1.00 1.00 S ATOM 0 H CYS A 49 8.037 5.636 25.781 1.00 1.00 H new ATOM 0 HA CYS A 49 7.940 7.829 23.890 1.00 1.00 H new ATOM 0 HB2 CYS A 49 8.277 5.572 23.093 1.00 1.00 H new ATOM 0 HB3 CYS A 49 6.781 5.039 23.835 1.00 1.00 H new ATOM 772 N THR A 50 5.852 8.900 24.663 1.00 1.00 N ATOM 773 CA THR A 50 4.595 9.552 24.986 1.00 1.00 C ATOM 774 C THR A 50 3.721 9.676 23.736 1.00 1.00 C ATOM 775 O THR A 50 2.700 10.361 23.754 1.00 1.00 O ATOM 776 CB THR A 50 4.914 10.898 25.640 1.00 1.00 C ATOM 777 OG1 THR A 50 3.636 11.438 25.965 1.00 1.00 O ATOM 778 CG2 THR A 50 5.504 11.905 24.651 1.00 1.00 C ATOM 0 H THR A 50 6.596 9.532 24.367 1.00 1.00 H new ATOM 0 HA THR A 50 4.014 8.960 25.693 1.00 1.00 H new ATOM 0 HB THR A 50 5.613 10.745 26.462 1.00 1.00 H new ATOM 0 HG1 THR A 50 3.047 11.377 25.184 1.00 1.00 H new ATOM 0 HG21 THR A 50 5.712 12.842 25.167 1.00 1.00 H new ATOM 0 HG22 THR A 50 6.429 11.507 24.235 1.00 1.00 H new ATOM 0 HG23 THR A 50 4.792 12.084 23.846 1.00 1.00 H new ATOM 786 N GLU A 51 4.155 9.003 22.681 1.00 1.00 N ATOM 787 CA GLU A 51 3.425 9.029 21.425 1.00 1.00 C ATOM 788 C GLU A 51 4.021 8.018 20.443 1.00 1.00 C ATOM 789 O GLU A 51 5.171 8.155 20.028 1.00 1.00 O ATOM 790 CB GLU A 51 3.416 10.436 20.825 1.00 1.00 C ATOM 791 CG GLU A 51 2.658 10.462 19.497 1.00 1.00 C ATOM 792 CD GLU A 51 3.434 11.244 18.436 1.00 1.00 C ATOM 793 OE1 GLU A 51 3.096 12.402 18.148 1.00 1.00 O ATOM 794 OE2 GLU A 51 4.423 10.608 17.905 1.00 1.00 O ATOM 0 H GLU A 51 5.003 8.436 22.670 1.00 1.00 H new ATOM 0 HA GLU A 51 2.391 8.747 21.623 1.00 1.00 H new ATOM 0 HB2 GLU A 51 2.953 11.131 21.526 1.00 1.00 H new ATOM 0 HB3 GLU A 51 4.440 10.775 20.670 1.00 1.00 H new ATOM 0 HG2 GLU A 51 2.489 9.442 19.151 1.00 1.00 H new ATOM 0 HG3 GLU A 51 1.678 10.915 19.643 1.00 1.00 H new ATOM 802 N ARG A 52 3.213 7.025 20.102 1.00 1.00 N ATOM 803 CA ARG A 52 3.646 5.992 19.177 1.00 1.00 C ATOM 804 C ARG A 52 2.444 5.407 18.433 1.00 1.00 C ATOM 805 O ARG A 52 2.414 5.401 17.203 1.00 1.00 O ATOM 806 CB ARG A 52 4.378 4.867 19.911 1.00 1.00 C ATOM 807 CG ARG A 52 5.833 4.767 19.449 1.00 1.00 C ATOM 808 CD ARG A 52 5.930 4.072 18.090 1.00 1.00 C ATOM 809 NE ARG A 52 5.524 2.654 18.216 1.00 1.00 N ATOM 810 CZ ARG A 52 5.148 1.879 17.177 1.00 1.00 C ATOM 811 NH1 ARG A 52 5.122 2.379 15.923 1.00 1.00 N ATOM 812 NH2 ARG A 52 4.805 0.625 17.405 1.00 1.00 N ATOM 0 H ARG A 52 2.261 6.914 20.450 1.00 1.00 H new ATOM 0 HA ARG A 52 4.330 6.452 18.464 1.00 1.00 H new ATOM 0 HB2 ARG A 52 4.345 5.047 20.985 1.00 1.00 H new ATOM 0 HB3 ARG A 52 3.870 3.920 19.731 1.00 1.00 H new ATOM 0 HG2 ARG A 52 6.267 5.765 19.383 1.00 1.00 H new ATOM 0 HG3 ARG A 52 6.415 4.215 20.186 1.00 1.00 H new ATOM 0 HD2 ARG A 52 5.291 4.579 17.367 1.00 1.00 H new ATOM 0 HD3 ARG A 52 6.951 4.134 17.712 1.00 1.00 H new ATOM 0 HE ARG A 52 5.529 2.236 19.147 1.00 1.00 H new ATOM 0 HH11 ARG A 52 5.388 3.349 15.755 1.00 1.00 H new ATOM 0 HH12 ARG A 52 4.837 1.786 15.143 1.00 1.00 H new ATOM 0 HH21 ARG A 52 4.827 0.255 18.355 1.00 1.00 H new ATOM 0 HH22 ARG A 52 4.518 0.026 16.631 1.00 1.00 H new ATOM 825 N GLN A 53 1.482 4.931 19.209 1.00 1.00 N ATOM 826 CA GLN A 53 0.280 4.346 18.639 1.00 1.00 C ATOM 827 C GLN A 53 0.638 3.131 17.780 1.00 1.00 C ATOM 828 O GLN A 53 1.812 2.879 17.513 1.00 1.00 O ATOM 829 CB GLN A 53 -0.501 5.381 17.827 1.00 1.00 C ATOM 830 CG GLN A 53 -1.390 6.233 18.736 1.00 1.00 C ATOM 831 CD GLN A 53 -0.686 7.534 19.127 1.00 1.00 C ATOM 832 OE1 GLN A 53 -0.247 7.719 20.250 1.00 1.00 O ATOM 833 NE2 GLN A 53 -0.603 8.422 18.140 1.00 1.00 N ATOM 0 H GLN A 53 1.510 4.938 20.229 1.00 1.00 H new ATOM 0 HA GLN A 53 -0.362 4.014 19.455 1.00 1.00 H new ATOM 0 HB2 GLN A 53 0.194 6.023 17.286 1.00 1.00 H new ATOM 0 HB3 GLN A 53 -1.115 4.876 17.081 1.00 1.00 H new ATOM 0 HG2 GLN A 53 -2.326 6.461 18.226 1.00 1.00 H new ATOM 0 HG3 GLN A 53 -1.645 5.669 19.633 1.00 1.00 H new ATOM 0 HE21 GLN A 53 -0.992 8.203 17.223 1.00 1.00 H new ATOM 0 HE22 GLN A 53 -0.150 9.322 18.300 1.00 1.00 H new ATOM 842 N ALA A 54 -0.396 2.411 17.372 1.00 1.00 N ATOM 843 CA ALA A 54 -0.206 1.229 16.549 1.00 1.00 C ATOM 844 C ALA A 54 0.633 0.207 17.318 1.00 1.00 C ATOM 845 O ALA A 54 1.191 0.521 18.368 1.00 1.00 O ATOM 846 CB ALA A 54 0.437 1.630 15.220 1.00 1.00 C ATOM 0 H ALA A 54 -1.368 2.623 17.596 1.00 1.00 H new ATOM 0 HA ALA A 54 -1.164 0.763 16.320 1.00 1.00 H new ATOM 0 HB1 ALA A 54 0.580 0.743 14.603 1.00 1.00 H new ATOM 0 HB2 ALA A 54 -0.212 2.334 14.699 1.00 1.00 H new ATOM 0 HB3 ALA A 54 1.402 2.099 15.410 1.00 1.00 H new ATOM 852 N ASN A 55 0.696 -0.996 16.765 1.00 1.00 N ATOM 853 CA ASN A 55 1.458 -2.066 17.386 1.00 1.00 C ATOM 854 C ASN A 55 1.301 -3.344 16.559 1.00 1.00 C ATOM 855 O ASN A 55 0.202 -3.665 16.108 1.00 1.00 O ATOM 856 CB ASN A 55 0.952 -2.353 18.801 1.00 1.00 C ATOM 857 CG ASN A 55 -0.418 -3.034 18.766 1.00 1.00 C ATOM 858 OD1 ASN A 55 -0.565 -4.170 18.346 1.00 1.00 O ATOM 859 ND2 ASN A 55 -1.410 -2.278 19.230 1.00 1.00 N ATOM 0 H ASN A 55 0.232 -1.253 15.894 1.00 1.00 H new ATOM 0 HA ASN A 55 2.501 -1.754 17.433 1.00 1.00 H new ATOM 0 HB2 ASN A 55 1.665 -2.990 19.324 1.00 1.00 H new ATOM 0 HB3 ASN A 55 0.885 -1.421 19.363 1.00 1.00 H new ATOM 0 HD21 ASN A 55 -2.363 -2.642 19.249 1.00 1.00 H new ATOM 0 HD22 ASN A 55 -1.218 -1.335 19.567 1.00 1.00 H new TER 866 ASN A 55 HETATM 867 ZN ZN A 56 14.837 8.997 8.133 1.00 1.00 ZN HETATM 868 ZN ZN A 57 8.179 7.221 20.740 1.00 1.00 ZN