USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 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 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 41 THR OG1 : rot 168:sc= 0.43 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.451 X(o=0.88,f=0.41) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -5.55 X(o=-8.1,f=-8.5!) USER MOD Set 2.2: A 38 SER OG : rot -151:sc= -2.58 USER MOD Set 3.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 49 MET CE :methyl 180:sc= -0.519 (180deg=-0.519) USER MOD Single : A 1 LYS N :NH3+ -179:sc= -1.36 (180deg=-1.36) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= -0.0879 (180deg=-0.916) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.371 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.231) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -114:sc= 0.0808 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.03! C(o=-1!,f=-0.91!) USER MOD Single : A 40 LYS NZ :NH3+ -159:sc= -0.0521 (180deg=-0.379) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 47 LYS NZ :NH3+ -151:sc= -0.118 (180deg=-0.808) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.106! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -50:sc= 0.462 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.616 -6.073 -8.843 1.00 0.00 N ATOM 2 CA LYS A 1 -9.972 -6.610 -9.116 1.00 0.00 C ATOM 3 C LYS A 1 -11.008 -5.855 -8.292 1.00 0.00 C ATOM 4 O LYS A 1 -11.013 -5.929 -7.079 1.00 0.00 O ATOM 5 CB LYS A 1 -10.033 -8.096 -8.733 1.00 0.00 C ATOM 6 CG LYS A 1 -8.660 -8.542 -8.223 1.00 0.00 C ATOM 7 CD LYS A 1 -8.722 -10.024 -7.848 1.00 0.00 C ATOM 8 CE LYS A 1 -7.387 -10.439 -7.224 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.389 -11.895 -6.906 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.918 -6.582 -9.422 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.589 -5.061 -9.080 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.389 -6.199 -7.836 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.184 -6.490 -10.178 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.789 -8.255 -7.964 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.326 -8.694 -9.596 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.903 -8.380 -8.990 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.369 -7.947 -7.357 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.536 -10.200 -7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.928 -10.627 -8.732 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.572 -10.212 -7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.209 -9.863 -6.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.476 -12.159 -6.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.155 -12.102 -6.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.538 -12.441 -7.779 1.00 0.00 H new ATOM 25 N TYR A 2 -11.868 -5.141 -8.965 1.00 0.00 N ATOM 26 CA TYR A 2 -12.909 -4.377 -8.234 1.00 0.00 C ATOM 27 C TYR A 2 -14.183 -5.199 -8.085 1.00 0.00 C ATOM 28 O TYR A 2 -15.276 -4.690 -8.249 1.00 0.00 O ATOM 29 CB TYR A 2 -13.234 -3.114 -9.034 1.00 0.00 C ATOM 30 CG TYR A 2 -11.965 -2.275 -9.197 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.511 -1.481 -8.163 1.00 0.00 C ATOM 32 CD2 TYR A 2 -11.258 -2.297 -10.382 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.368 -0.722 -8.311 1.00 0.00 C ATOM 34 CE2 TYR A 2 -10.115 -1.537 -10.531 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.662 -0.745 -9.496 1.00 0.00 C ATOM 36 OH TYR A 2 -8.518 0.015 -9.645 1.00 0.00 O ATOM 0 H TYR A 2 -11.893 -5.056 -9.981 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.533 -4.129 -7.241 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.634 -3.382 -10.012 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -14.003 -2.535 -8.523 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -12.055 -1.454 -7.230 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.602 -2.914 -11.199 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -10.024 -0.106 -7.494 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.572 -1.563 -11.464 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.148 -0.123 -10.542 1.00 0.00 H new ATOM 46 N ILE A 3 -14.011 -6.459 -7.784 1.00 0.00 N ATOM 47 CA ILE A 3 -15.190 -7.347 -7.616 1.00 0.00 C ATOM 48 C ILE A 3 -15.449 -7.603 -6.134 1.00 0.00 C ATOM 49 O ILE A 3 -14.740 -8.363 -5.507 1.00 0.00 O ATOM 50 CB ILE A 3 -14.885 -8.684 -8.304 1.00 0.00 C ATOM 51 CG1 ILE A 3 -15.106 -8.556 -9.810 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.850 -9.748 -7.761 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.174 -7.482 -10.373 1.00 0.00 C ATOM 0 H ILE A 3 -13.105 -6.908 -7.648 1.00 0.00 H new ATOM 0 HA ILE A 3 -16.070 -6.875 -8.054 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.850 -8.963 -8.108 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.915 -9.511 -10.299 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -16.144 -8.295 -10.015 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.645 -10.705 -8.242 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.714 -9.846 -6.684 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.877 -9.449 -7.972 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.332 -7.391 -11.448 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -14.387 -6.527 -9.892 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.138 -7.762 -10.181 1.00 0.00 H new ATOM 65 N CYS A 4 -16.456 -6.960 -5.588 1.00 0.00 N ATOM 66 CA CYS A 4 -16.737 -7.182 -4.150 1.00 0.00 C ATOM 67 C CYS A 4 -16.841 -8.668 -3.846 1.00 0.00 C ATOM 68 O CYS A 4 -17.684 -9.359 -4.379 1.00 0.00 O ATOM 69 CB CYS A 4 -18.060 -6.520 -3.764 1.00 0.00 C ATOM 70 SG CYS A 4 -18.804 -7.087 -2.220 1.00 0.00 S ATOM 0 H CYS A 4 -17.076 -6.309 -6.069 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.917 -6.747 -3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.899 -5.444 -3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.775 -6.683 -4.571 1.00 0.00 H new ATOM 75 N GLU A 5 -15.990 -9.121 -2.980 1.00 0.00 N ATOM 76 CA GLU A 5 -16.002 -10.557 -2.613 1.00 0.00 C ATOM 77 C GLU A 5 -17.325 -10.973 -1.971 1.00 0.00 C ATOM 78 O GLU A 5 -17.637 -12.146 -1.906 1.00 0.00 O ATOM 79 CB GLU A 5 -14.871 -10.801 -1.603 1.00 0.00 C ATOM 80 CG GLU A 5 -13.532 -10.443 -2.249 1.00 0.00 C ATOM 81 CD GLU A 5 -12.930 -9.235 -1.527 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.385 -8.143 -1.827 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.049 -9.471 -0.718 1.00 0.00 O ATOM 0 H GLU A 5 -15.283 -8.557 -2.508 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.869 -11.145 -3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.030 -10.198 -0.709 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.868 -11.844 -1.287 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -12.850 -11.291 -2.194 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.674 -10.216 -3.306 1.00 0.00 H new ATOM 90 N GLU A 6 -18.083 -10.014 -1.510 1.00 0.00 N ATOM 91 CA GLU A 6 -19.373 -10.356 -0.878 1.00 0.00 C ATOM 92 C GLU A 6 -20.511 -10.377 -1.897 1.00 0.00 C ATOM 93 O GLU A 6 -21.040 -11.422 -2.217 1.00 0.00 O ATOM 94 CB GLU A 6 -19.680 -9.302 0.196 1.00 0.00 C ATOM 95 CG GLU A 6 -20.698 -9.876 1.182 1.00 0.00 C ATOM 96 CD GLU A 6 -19.990 -10.836 2.140 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.988 -10.409 2.693 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.489 -11.941 2.267 1.00 0.00 O ATOM 0 H GLU A 6 -17.861 -9.019 -1.547 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.295 -11.352 -0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.766 -9.021 0.720 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.073 -8.397 -0.267 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.173 -9.070 1.742 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.488 -10.399 0.643 1.00 0.00 H new ATOM 105 N CYS A 7 -20.867 -9.222 -2.387 1.00 0.00 N ATOM 106 CA CYS A 7 -21.968 -9.161 -3.383 1.00 0.00 C ATOM 107 C CYS A 7 -21.495 -9.609 -4.757 1.00 0.00 C ATOM 108 O CYS A 7 -22.145 -10.402 -5.411 1.00 0.00 O ATOM 109 CB CYS A 7 -22.451 -7.712 -3.505 1.00 0.00 C ATOM 110 SG CYS A 7 -22.574 -6.746 -2.004 1.00 0.00 S ATOM 0 H CYS A 7 -20.446 -8.326 -2.142 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.766 -9.822 -3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.778 -7.190 -4.185 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.434 -7.725 -3.977 1.00 0.00 H new ATOM 115 N GLY A 8 -20.367 -9.085 -5.171 1.00 0.00 N ATOM 116 CA GLY A 8 -19.822 -9.458 -6.507 1.00 0.00 C ATOM 117 C GLY A 8 -19.963 -8.282 -7.479 1.00 0.00 C ATOM 118 O GLY A 8 -19.834 -8.446 -8.676 1.00 0.00 O ATOM 0 H GLY A 8 -19.805 -8.418 -4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.773 -9.740 -6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.353 -10.327 -6.896 1.00 0.00 H new ATOM 122 N ILE A 9 -20.225 -7.113 -6.944 1.00 0.00 N ATOM 123 CA ILE A 9 -20.374 -5.932 -7.826 1.00 0.00 C ATOM 124 C ILE A 9 -19.112 -5.715 -8.659 1.00 0.00 C ATOM 125 O ILE A 9 -18.023 -5.630 -8.130 1.00 0.00 O ATOM 126 CB ILE A 9 -20.644 -4.689 -6.955 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.307 -3.611 -7.801 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.314 -4.128 -6.414 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.828 -3.743 -7.681 1.00 0.00 C ATOM 0 H ILE A 9 -20.339 -6.935 -5.946 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.208 -6.100 -8.508 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.292 -4.975 -6.127 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.988 -2.623 -7.468 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.002 -3.710 -8.843 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.513 -3.250 -5.800 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.817 -4.888 -5.811 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.671 -3.849 -7.248 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.309 -2.973 -8.285 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -23.137 -4.727 -8.034 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -23.123 -3.623 -6.638 1.00 0.00 H new ATOM 141 N ARG A 10 -19.283 -5.639 -9.953 1.00 0.00 N ATOM 142 CA ARG A 10 -18.108 -5.430 -10.839 1.00 0.00 C ATOM 143 C ARG A 10 -17.989 -3.970 -11.264 1.00 0.00 C ATOM 144 O ARG A 10 -18.643 -3.543 -12.197 1.00 0.00 O ATOM 145 CB ARG A 10 -18.303 -6.291 -12.095 1.00 0.00 C ATOM 146 CG ARG A 10 -17.063 -6.177 -12.990 1.00 0.00 C ATOM 147 CD ARG A 10 -16.859 -7.499 -13.732 1.00 0.00 C ATOM 148 NE ARG A 10 -18.171 -7.966 -14.260 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.337 -8.084 -15.549 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.614 -8.952 -16.201 1.00 0.00 N ATOM 151 NH2 ARG A 10 -19.221 -7.330 -16.142 1.00 0.00 N ATOM 0 H ARG A 10 -20.182 -5.713 -10.429 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.202 -5.706 -10.299 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.468 -7.331 -11.814 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.189 -5.964 -12.639 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.187 -5.361 -13.702 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.185 -5.944 -12.388 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.150 -7.367 -14.549 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.436 -8.246 -13.061 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.933 -8.191 -13.620 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.933 -9.525 -15.703 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.730 -9.058 -17.209 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.768 -6.662 -15.599 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.365 -7.408 -17.149 1.00 0.00 H new HETATM 165 N ABA A 11 -17.153 -3.233 -10.568 1.00 0.00 N HETATM 166 CA ABA A 11 -16.971 -1.791 -10.914 1.00 0.00 C HETATM 167 C ABA A 11 -15.539 -1.533 -11.370 1.00 0.00 C HETATM 168 O ABA A 11 -14.651 -1.357 -10.560 1.00 0.00 O HETATM 169 CB ABA A 11 -17.241 -0.941 -9.664 1.00 0.00 C HETATM 170 CG ABA A 11 -18.637 -1.253 -9.109 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.696 -2.309 -8.844 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -19.388 -1.027 -9.866 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.820 -0.646 -8.223 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -17.167 0.118 -9.911 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -16.485 -1.145 -8.905 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.661 -1.530 -11.717 1.00 0.00 H new ATOM 178 N LYS A 12 -15.343 -1.509 -12.657 1.00 0.00 N ATOM 179 CA LYS A 12 -13.982 -1.267 -13.190 1.00 0.00 C ATOM 180 C LYS A 12 -13.404 0.068 -12.712 1.00 0.00 C ATOM 181 O LYS A 12 -12.311 0.432 -13.102 1.00 0.00 O ATOM 182 CB LYS A 12 -14.066 -1.240 -14.722 1.00 0.00 C ATOM 183 CG LYS A 12 -14.788 -2.498 -15.208 1.00 0.00 C ATOM 184 CD LYS A 12 -14.622 -2.617 -16.724 1.00 0.00 C ATOM 185 CE LYS A 12 -15.722 -3.524 -17.280 1.00 0.00 C ATOM 186 NZ LYS A 12 -16.030 -4.618 -16.316 1.00 0.00 N ATOM 0 H LYS A 12 -16.068 -1.647 -13.361 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.329 -2.063 -12.832 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.599 -0.349 -15.053 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.066 -1.191 -15.152 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.380 -3.380 -14.715 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.845 -2.449 -14.948 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.678 -1.632 -17.187 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.641 -3.026 -16.964 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.621 -2.939 -17.475 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.405 -3.949 -18.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.505 -5.397 -16.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.146 -4.966 -15.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.654 -4.255 -15.567 1.00 0.00 H new ATOM 200 N LYS A 13 -14.143 0.772 -11.879 1.00 0.00 N ATOM 201 CA LYS A 13 -13.639 2.086 -11.374 1.00 0.00 C ATOM 202 C LYS A 13 -13.495 2.072 -9.826 1.00 0.00 C ATOM 203 O LYS A 13 -14.320 1.495 -9.146 1.00 0.00 O ATOM 204 CB LYS A 13 -14.673 3.158 -11.750 1.00 0.00 C ATOM 205 CG LYS A 13 -14.583 3.435 -13.252 1.00 0.00 C ATOM 206 CD LYS A 13 -15.516 4.594 -13.605 1.00 0.00 C ATOM 207 CE LYS A 13 -15.936 4.471 -15.071 1.00 0.00 C ATOM 208 NZ LYS A 13 -17.153 3.621 -15.195 1.00 0.00 N ATOM 0 H LYS A 13 -15.061 0.494 -11.533 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.662 2.288 -11.814 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -15.676 2.821 -11.489 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.488 4.073 -11.187 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.558 3.681 -13.528 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.860 2.544 -13.816 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -16.394 4.579 -12.960 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.013 5.546 -13.437 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.133 5.461 -15.483 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.122 4.039 -15.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.425 3.548 -16.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.953 2.672 -14.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -17.932 4.049 -14.655 1.00 0.00 H new ATOM 222 N PRO A 14 -12.444 2.713 -9.285 1.00 0.00 N ATOM 223 CA PRO A 14 -12.243 2.746 -7.829 1.00 0.00 C ATOM 224 C PRO A 14 -13.384 3.471 -7.126 1.00 0.00 C ATOM 225 O PRO A 14 -14.158 2.862 -6.425 1.00 0.00 O ATOM 226 CB PRO A 14 -10.937 3.542 -7.624 1.00 0.00 C ATOM 227 CG PRO A 14 -10.496 4.078 -9.014 1.00 0.00 C ATOM 228 CD PRO A 14 -11.404 3.422 -10.064 1.00 0.00 C ATOM 0 HA PRO A 14 -12.202 1.738 -7.417 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.095 4.366 -6.928 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -10.163 2.906 -7.195 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.585 5.164 -9.053 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.450 3.837 -9.205 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.846 4.168 -10.724 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.843 2.731 -10.694 1.00 0.00 H new ATOM 236 N SER A 15 -13.456 4.767 -7.331 1.00 0.00 N ATOM 237 CA SER A 15 -14.539 5.570 -6.685 1.00 0.00 C ATOM 238 C SER A 15 -15.831 4.771 -6.569 1.00 0.00 C ATOM 239 O SER A 15 -16.502 4.819 -5.558 1.00 0.00 O ATOM 240 CB SER A 15 -14.800 6.810 -7.552 1.00 0.00 C ATOM 241 OG SER A 15 -15.343 6.284 -8.755 1.00 0.00 O ATOM 0 H SER A 15 -12.812 5.299 -7.916 1.00 0.00 H new ATOM 0 HA SER A 15 -14.219 5.847 -5.681 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.495 7.496 -7.068 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.881 7.366 -7.739 1.00 0.00 H new ATOM 0 HG SER A 15 -15.543 7.018 -9.372 1.00 0.00 H new ATOM 247 N MET A 16 -16.155 4.043 -7.603 1.00 0.00 N ATOM 248 CA MET A 16 -17.398 3.240 -7.557 1.00 0.00 C ATOM 249 C MET A 16 -17.249 2.102 -6.552 1.00 0.00 C ATOM 250 O MET A 16 -18.062 1.948 -5.663 1.00 0.00 O ATOM 251 CB MET A 16 -17.652 2.655 -8.949 1.00 0.00 C ATOM 252 CG MET A 16 -18.261 3.737 -9.844 1.00 0.00 C ATOM 253 SD MET A 16 -20.063 3.768 -10.001 1.00 0.00 S ATOM 254 CE MET A 16 -20.211 2.389 -11.165 1.00 0.00 C ATOM 0 H MET A 16 -15.616 3.973 -8.466 1.00 0.00 H new ATOM 0 HA MET A 16 -18.232 3.873 -7.253 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.719 2.292 -9.380 1.00 0.00 H new ATOM 0 HB3 MET A 16 -18.325 1.801 -8.881 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.939 4.707 -9.467 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.837 3.627 -10.842 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.262 2.228 -11.406 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.661 2.622 -12.077 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.799 1.486 -10.714 1.00 0.00 H new ATOM 264 N LEU A 17 -16.208 1.320 -6.709 1.00 0.00 N ATOM 265 CA LEU A 17 -16.003 0.196 -5.764 1.00 0.00 C ATOM 266 C LEU A 17 -15.683 0.767 -4.388 1.00 0.00 C ATOM 267 O LEU A 17 -16.371 0.502 -3.425 1.00 0.00 O ATOM 268 CB LEU A 17 -14.805 -0.646 -6.261 1.00 0.00 C ATOM 269 CG LEU A 17 -14.810 -2.077 -5.638 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.892 -1.998 -4.110 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.996 -2.907 -6.170 1.00 0.00 C ATOM 0 H LEU A 17 -15.505 1.415 -7.442 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.897 -0.425 -5.705 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.839 -0.722 -7.348 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.874 -0.141 -6.006 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.879 -2.566 -5.926 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.894 -3.005 -3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.032 -1.449 -3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.808 -1.484 -3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.976 -3.900 -5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.932 -2.411 -5.913 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.919 -2.998 -7.253 1.00 0.00 H new ATOM 283 N LYS A 18 -14.630 1.546 -4.338 1.00 0.00 N ATOM 284 CA LYS A 18 -14.210 2.170 -3.055 1.00 0.00 C ATOM 285 C LYS A 18 -15.419 2.514 -2.182 1.00 0.00 C ATOM 286 O LYS A 18 -15.450 2.210 -1.007 1.00 0.00 O ATOM 287 CB LYS A 18 -13.451 3.466 -3.388 1.00 0.00 C ATOM 288 CG LYS A 18 -13.254 4.289 -2.111 1.00 0.00 C ATOM 289 CD LYS A 18 -11.913 5.029 -2.189 1.00 0.00 C ATOM 290 CE LYS A 18 -11.714 5.850 -0.912 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.973 5.054 0.108 1.00 0.00 N ATOM 0 H LYS A 18 -14.042 1.775 -5.140 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.583 1.469 -2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.484 3.229 -3.833 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.007 4.046 -4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.070 5.002 -1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.273 3.637 -1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.097 4.316 -2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.895 5.682 -3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.163 6.762 -1.141 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.682 6.154 -0.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.846 5.624 0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.513 4.196 0.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.042 4.786 -0.270 1.00 0.00 H new ATOM 305 N LYS A 19 -16.393 3.146 -2.767 1.00 0.00 N ATOM 306 CA LYS A 19 -17.587 3.503 -1.979 1.00 0.00 C ATOM 307 C LYS A 19 -18.406 2.254 -1.669 1.00 0.00 C ATOM 308 O LYS A 19 -18.890 2.075 -0.565 1.00 0.00 O ATOM 309 CB LYS A 19 -18.453 4.468 -2.810 1.00 0.00 C ATOM 310 CG LYS A 19 -18.484 5.849 -2.141 1.00 0.00 C ATOM 311 CD LYS A 19 -17.109 6.513 -2.276 1.00 0.00 C ATOM 312 CE LYS A 19 -16.860 7.400 -1.055 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.940 8.419 -0.922 1.00 0.00 N ATOM 0 H LYS A 19 -16.410 3.426 -3.748 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.276 3.969 -1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.052 4.552 -3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.466 4.075 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.248 6.473 -2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.750 5.749 -1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.331 5.754 -2.354 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.067 7.108 -3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.818 6.787 -0.155 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.894 7.896 -1.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.658 9.134 -0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.099 8.878 -1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.818 7.956 -0.610 1.00 0.00 H new ATOM 327 N HIS A 20 -18.525 1.398 -2.648 1.00 0.00 N ATOM 328 CA HIS A 20 -19.301 0.158 -2.442 1.00 0.00 C ATOM 329 C HIS A 20 -18.753 -0.638 -1.272 1.00 0.00 C ATOM 330 O HIS A 20 -19.484 -1.025 -0.382 1.00 0.00 O ATOM 331 CB HIS A 20 -19.184 -0.712 -3.701 1.00 0.00 C ATOM 332 CG HIS A 20 -19.899 -2.027 -3.460 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.986 -2.398 -4.017 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.556 -3.049 -2.603 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.348 -3.544 -3.583 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.490 -3.991 -2.695 1.00 0.00 N ATOM 0 H HIS A 20 -18.117 1.510 -3.576 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.337 0.429 -2.239 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.621 -0.197 -4.557 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.135 -0.892 -3.939 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.496 -1.854 -4.713 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.683 -3.080 -1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.235 -4.071 -3.902 1.00 0.00 H new ATOM 344 N ILE A 21 -17.467 -0.873 -1.290 1.00 0.00 N ATOM 345 CA ILE A 21 -16.864 -1.649 -0.180 1.00 0.00 C ATOM 346 C ILE A 21 -17.071 -0.944 1.161 1.00 0.00 C ATOM 347 O ILE A 21 -17.186 -1.584 2.188 1.00 0.00 O ATOM 348 CB ILE A 21 -15.355 -1.839 -0.450 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.894 -3.163 0.153 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.552 -0.715 0.231 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.331 -4.326 -0.748 1.00 0.00 C ATOM 0 H ILE A 21 -16.821 -0.564 -2.016 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.355 -2.621 -0.128 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.192 -1.823 -1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.810 -3.165 0.264 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.316 -3.285 1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.489 -0.857 0.035 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.868 0.250 -0.166 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.730 -0.741 1.306 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.999 -5.268 -0.312 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.417 -4.330 -0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.887 -4.207 -1.736 1.00 0.00 H new ATOM 363 N ARG A 22 -17.130 0.362 1.130 1.00 0.00 N ATOM 364 CA ARG A 22 -17.329 1.107 2.399 1.00 0.00 C ATOM 365 C ARG A 22 -18.757 0.962 2.905 1.00 0.00 C ATOM 366 O ARG A 22 -19.023 1.178 4.063 1.00 0.00 O ATOM 367 CB ARG A 22 -17.041 2.594 2.140 1.00 0.00 C ATOM 368 CG ARG A 22 -15.526 2.822 2.146 1.00 0.00 C ATOM 369 CD ARG A 22 -15.243 4.319 2.012 1.00 0.00 C ATOM 370 NE ARG A 22 -14.892 4.866 3.353 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.352 6.050 3.441 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.229 6.279 2.817 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.952 6.966 4.151 1.00 0.00 N ATOM 0 H ARG A 22 -17.050 0.935 0.290 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.655 0.702 3.154 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.463 2.897 1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.516 3.208 2.905 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.092 2.439 3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.061 2.277 1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.426 4.487 1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.117 4.833 1.612 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.073 4.319 4.195 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.788 5.538 2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.792 7.199 2.874 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.829 6.750 4.626 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.544 7.898 4.231 1.00 0.00 H new ATOM 387 N THR A 23 -19.657 0.598 2.035 1.00 0.00 N ATOM 388 CA THR A 23 -21.063 0.446 2.490 1.00 0.00 C ATOM 389 C THR A 23 -21.231 -0.808 3.355 1.00 0.00 C ATOM 390 O THR A 23 -22.207 -0.941 4.066 1.00 0.00 O ATOM 391 CB THR A 23 -21.975 0.330 1.259 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.676 1.462 0.467 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.461 0.508 1.644 1.00 0.00 C ATOM 0 H THR A 23 -19.484 0.403 1.049 1.00 0.00 H new ATOM 0 HA THR A 23 -21.331 1.317 3.088 1.00 0.00 H new ATOM 0 HB THR A 23 -21.822 -0.638 0.781 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.227 1.449 -0.343 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.081 0.421 0.752 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.746 -0.262 2.361 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.606 1.491 2.091 1.00 0.00 H new ATOM 401 N HIS A 24 -20.278 -1.706 3.283 1.00 0.00 N ATOM 402 CA HIS A 24 -20.388 -2.946 4.104 1.00 0.00 C ATOM 403 C HIS A 24 -19.931 -2.679 5.532 1.00 0.00 C ATOM 404 O HIS A 24 -19.789 -3.590 6.322 1.00 0.00 O ATOM 405 CB HIS A 24 -19.470 -4.027 3.511 1.00 0.00 C ATOM 406 CG HIS A 24 -20.130 -4.670 2.291 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.195 -5.387 2.303 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.728 -4.647 0.971 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.474 -5.801 1.120 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.593 -5.364 0.265 1.00 0.00 N ATOM 0 H HIS A 24 -19.443 -1.634 2.701 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.428 -3.271 4.103 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.514 -3.587 3.227 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.259 -4.788 4.263 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.743 -5.598 3.137 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.861 -4.135 0.581 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.320 -6.424 0.869 1.00 0.00 H new ATOM 418 N THR A 25 -19.708 -1.430 5.839 1.00 0.00 N ATOM 419 CA THR A 25 -19.261 -1.088 7.200 1.00 0.00 C ATOM 420 C THR A 25 -20.457 -0.816 8.092 1.00 0.00 C ATOM 421 O THR A 25 -21.134 -1.723 8.535 1.00 0.00 O ATOM 422 CB THR A 25 -18.419 0.188 7.099 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.209 1.093 6.370 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.181 -0.040 6.220 1.00 0.00 C ATOM 0 H THR A 25 -19.818 -0.641 5.202 1.00 0.00 H new ATOM 0 HA THR A 25 -18.688 -1.912 7.625 1.00 0.00 H new ATOM 0 HB THR A 25 -18.122 0.516 8.095 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.783 1.278 5.507 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.600 0.881 6.164 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.568 -0.830 6.653 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.495 -0.332 5.218 1.00 0.00 H new ATOM 432 N ASP A 26 -20.690 0.430 8.335 1.00 0.00 N ATOM 433 CA ASP A 26 -21.827 0.817 9.188 1.00 0.00 C ATOM 434 C ASP A 26 -22.164 2.262 8.912 1.00 0.00 C ATOM 435 O ASP A 26 -22.656 2.974 9.764 1.00 0.00 O ATOM 436 CB ASP A 26 -21.422 0.659 10.661 1.00 0.00 C ATOM 437 CG ASP A 26 -21.474 -0.821 11.043 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.484 -1.428 10.725 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.501 -1.263 11.631 1.00 0.00 O ATOM 0 H ASP A 26 -20.135 1.206 7.975 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.691 0.187 8.978 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.418 1.052 10.818 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.093 1.235 11.298 1.00 0.00 H new ATOM 444 N VAL A 27 -21.885 2.659 7.707 1.00 0.00 N ATOM 445 CA VAL A 27 -22.163 4.054 7.304 1.00 0.00 C ATOM 446 C VAL A 27 -23.500 4.174 6.567 1.00 0.00 C ATOM 447 O VAL A 27 -23.597 4.829 5.552 1.00 0.00 O ATOM 448 CB VAL A 27 -21.016 4.503 6.383 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.930 3.562 5.175 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.268 5.937 5.906 1.00 0.00 C ATOM 0 H VAL A 27 -21.474 2.072 6.982 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.230 4.684 8.191 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.076 4.469 6.934 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.117 3.881 4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.742 2.545 5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.870 3.591 4.624 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.453 6.252 5.254 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.209 5.978 5.357 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.321 6.603 6.767 1.00 0.00 H new ATOM 460 N ARG A 28 -24.504 3.536 7.108 1.00 0.00 N ATOM 461 CA ARG A 28 -25.856 3.581 6.481 1.00 0.00 C ATOM 462 C ARG A 28 -26.872 4.262 7.431 1.00 0.00 C ATOM 463 O ARG A 28 -27.567 3.588 8.163 1.00 0.00 O ATOM 464 CB ARG A 28 -26.318 2.134 6.264 1.00 0.00 C ATOM 465 CG ARG A 28 -25.538 1.509 5.108 1.00 0.00 C ATOM 466 CD ARG A 28 -25.522 -0.012 5.281 1.00 0.00 C ATOM 467 NE ARG A 28 -24.813 -0.349 6.548 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.863 -1.571 7.003 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.039 -2.458 6.518 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.736 -1.864 7.928 1.00 0.00 N ATOM 0 H ARG A 28 -24.444 2.982 7.963 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.803 4.140 5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.165 1.554 7.174 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.386 2.112 6.048 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.998 1.775 4.156 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.519 1.896 5.088 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.541 -0.399 5.305 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.023 -0.482 4.434 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.294 0.368 7.054 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -23.370 -2.192 5.795 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -24.063 -3.418 6.861 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.364 -1.143 8.283 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.790 -2.814 8.296 1.00 0.00 H new ATOM 484 N PRO A 29 -26.941 5.592 7.409 1.00 0.00 N ATOM 485 CA PRO A 29 -27.876 6.320 8.278 1.00 0.00 C ATOM 486 C PRO A 29 -29.339 6.044 7.921 1.00 0.00 C ATOM 487 O PRO A 29 -30.210 6.151 8.759 1.00 0.00 O ATOM 488 CB PRO A 29 -27.564 7.810 8.039 1.00 0.00 C ATOM 489 CG PRO A 29 -26.431 7.887 6.975 1.00 0.00 C ATOM 490 CD PRO A 29 -26.101 6.447 6.550 1.00 0.00 C ATOM 0 HA PRO A 29 -27.752 6.011 9.316 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.453 8.337 7.691 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.252 8.290 8.967 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.751 8.477 6.116 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.549 8.377 7.388 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.324 6.286 5.495 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.042 6.227 6.689 1.00 0.00 H new ATOM 498 N TYR A 30 -29.584 5.700 6.689 1.00 0.00 N ATOM 499 CA TYR A 30 -30.987 5.419 6.283 1.00 0.00 C ATOM 500 C TYR A 30 -31.446 4.058 6.805 1.00 0.00 C ATOM 501 O TYR A 30 -31.111 3.037 6.243 1.00 0.00 O ATOM 502 CB TYR A 30 -31.056 5.418 4.746 1.00 0.00 C ATOM 503 CG TYR A 30 -30.571 6.769 4.216 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.274 7.921 4.496 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.426 6.854 3.446 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.841 9.142 4.016 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.994 8.073 2.967 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.699 9.227 3.248 1.00 0.00 C ATOM 509 OH TYR A 30 -29.267 10.446 2.768 1.00 0.00 O ATOM 0 H TYR A 30 -28.884 5.602 5.954 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.639 6.185 6.702 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.439 4.614 4.344 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.078 5.231 4.417 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.171 7.869 5.096 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.866 5.959 3.218 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.401 10.037 4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.097 8.126 2.367 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.446 10.320 2.247 1.00 0.00 H new ATOM 519 N HIS A 31 -32.206 4.077 7.879 1.00 0.00 N ATOM 520 CA HIS A 31 -32.707 2.796 8.468 1.00 0.00 C ATOM 521 C HIS A 31 -34.220 2.687 8.325 1.00 0.00 C ATOM 522 O HIS A 31 -34.933 3.646 8.547 1.00 0.00 O ATOM 523 CB HIS A 31 -32.370 2.791 9.969 1.00 0.00 C ATOM 524 CG HIS A 31 -30.858 2.897 10.161 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.048 1.956 10.006 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.089 3.983 10.538 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.855 2.328 10.241 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.786 3.611 10.588 1.00 0.00 N ATOM 0 H HIS A 31 -32.498 4.922 8.369 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.238 1.962 7.947 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.868 3.624 10.466 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.741 1.876 10.431 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.466 4.971 10.758 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.996 1.677 10.167 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.967 4.169 10.829 1.00 0.00 H new ATOM 536 N CYS A 32 -34.696 1.521 7.956 1.00 0.00 N ATOM 537 CA CYS A 32 -36.163 1.365 7.805 1.00 0.00 C ATOM 538 C CYS A 32 -36.867 1.711 9.113 1.00 0.00 C ATOM 539 O CYS A 32 -36.308 1.550 10.180 1.00 0.00 O ATOM 540 CB CYS A 32 -36.484 -0.098 7.462 1.00 0.00 C ATOM 541 SG CYS A 32 -38.158 -0.669 7.871 1.00 0.00 S ATOM 0 H CYS A 32 -34.138 0.690 7.758 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.506 2.032 7.014 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.324 -0.242 6.393 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.768 -0.736 7.980 1.00 0.00 H new ATOM 546 N THR A 33 -38.078 2.182 9.011 1.00 0.00 N ATOM 547 CA THR A 33 -38.822 2.539 10.245 1.00 0.00 C ATOM 548 C THR A 33 -39.450 1.293 10.869 1.00 0.00 C ATOM 549 O THR A 33 -40.369 1.381 11.659 1.00 0.00 O ATOM 550 CB THR A 33 -39.930 3.530 9.872 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.260 4.725 9.525 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.770 3.904 11.101 1.00 0.00 C ATOM 0 H THR A 33 -38.579 2.333 8.135 1.00 0.00 H new ATOM 0 HA THR A 33 -38.136 2.982 10.967 1.00 0.00 H new ATOM 0 HB THR A 33 -40.562 3.099 9.095 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.917 5.407 9.272 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.549 4.608 10.809 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.229 3.006 11.515 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.129 4.364 11.854 1.00 0.00 H new ATOM 560 N TYR A 34 -38.935 0.152 10.499 1.00 0.00 N ATOM 561 CA TYR A 34 -39.477 -1.115 11.051 1.00 0.00 C ATOM 562 C TYR A 34 -38.380 -2.173 11.137 1.00 0.00 C ATOM 563 O TYR A 34 -37.928 -2.518 12.211 1.00 0.00 O ATOM 564 CB TYR A 34 -40.587 -1.624 10.116 1.00 0.00 C ATOM 565 CG TYR A 34 -41.630 -0.521 9.905 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.470 0.413 8.902 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.751 -0.454 10.707 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.415 1.399 8.704 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.697 0.534 10.508 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.535 1.466 9.505 1.00 0.00 C ATOM 571 OH TYR A 34 -44.480 2.452 9.307 1.00 0.00 O ATOM 0 H TYR A 34 -38.164 0.046 9.840 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.869 -0.930 12.051 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.161 -1.923 9.158 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.060 -2.508 10.544 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.598 0.372 8.266 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.890 -1.179 11.496 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.276 2.124 7.915 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.570 0.576 11.143 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.203 2.348 9.960 1.00 0.00 H new ATOM 581 N CYS A 35 -37.973 -2.669 10.000 1.00 0.00 N ATOM 582 CA CYS A 35 -36.906 -3.706 9.990 1.00 0.00 C ATOM 583 C CYS A 35 -35.647 -3.200 10.682 1.00 0.00 C ATOM 584 O CYS A 35 -35.693 -2.269 11.462 1.00 0.00 O ATOM 585 CB CYS A 35 -36.542 -4.023 8.529 1.00 0.00 C ATOM 586 SG CYS A 35 -37.877 -4.432 7.397 1.00 0.00 S ATOM 0 H CYS A 35 -38.332 -2.402 9.083 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.277 -4.588 10.513 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.011 -3.162 8.123 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.840 -4.857 8.533 1.00 0.00 H new ATOM 591 N ASN A 36 -34.545 -3.835 10.374 1.00 0.00 N ATOM 592 CA ASN A 36 -33.254 -3.433 10.981 1.00 0.00 C ATOM 593 C ASN A 36 -32.218 -3.213 9.887 1.00 0.00 C ATOM 594 O ASN A 36 -31.055 -2.987 10.161 1.00 0.00 O ATOM 595 CB ASN A 36 -32.774 -4.566 11.901 1.00 0.00 C ATOM 596 CG ASN A 36 -31.392 -4.215 12.457 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.481 -5.019 12.437 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.194 -3.029 12.962 1.00 0.00 N ATOM 0 H ASN A 36 -34.490 -4.619 9.723 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.384 -2.510 11.546 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.481 -4.711 12.718 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.729 -5.504 11.348 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.279 -2.781 13.337 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.955 -2.350 12.982 1.00 0.00 H new ATOM 605 N PHE A 37 -32.667 -3.284 8.660 1.00 0.00 N ATOM 606 CA PHE A 37 -31.736 -3.085 7.526 1.00 0.00 C ATOM 607 C PHE A 37 -31.490 -1.601 7.295 1.00 0.00 C ATOM 608 O PHE A 37 -32.305 -0.772 7.663 1.00 0.00 O ATOM 609 CB PHE A 37 -32.376 -3.684 6.266 1.00 0.00 C ATOM 610 CG PHE A 37 -31.279 -4.063 5.272 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.525 -5.209 5.458 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.024 -3.264 4.171 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.536 -5.549 4.559 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.034 -3.606 3.274 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.291 -4.748 3.467 1.00 0.00 C ATOM 0 H PHE A 37 -33.636 -3.471 8.402 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.785 -3.569 7.748 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.966 -4.563 6.527 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.059 -2.965 5.814 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.713 -5.841 6.313 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.604 -2.367 4.013 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.953 -6.445 4.712 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.841 -2.976 2.418 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.517 -5.015 2.763 1.00 0.00 H new ATOM 625 N SER A 38 -30.372 -1.289 6.689 1.00 0.00 N ATOM 626 CA SER A 38 -30.060 0.131 6.430 1.00 0.00 C ATOM 627 C SER A 38 -29.417 0.307 5.060 1.00 0.00 C ATOM 628 O SER A 38 -28.796 -0.600 4.542 1.00 0.00 O ATOM 629 CB SER A 38 -29.083 0.600 7.508 1.00 0.00 C ATOM 630 OG SER A 38 -29.195 2.015 7.488 1.00 0.00 O ATOM 0 H SER A 38 -29.672 -1.958 6.368 1.00 0.00 H new ATOM 0 HA SER A 38 -30.980 0.715 6.450 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.343 0.194 8.485 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.065 0.278 7.290 1.00 0.00 H new ATOM 0 HG SER A 38 -28.344 2.414 7.765 1.00 0.00 H new ATOM 636 N PHE A 39 -29.585 1.481 4.502 1.00 0.00 N ATOM 637 CA PHE A 39 -29.003 1.764 3.166 1.00 0.00 C ATOM 638 C PHE A 39 -28.099 2.995 3.209 1.00 0.00 C ATOM 639 O PHE A 39 -28.243 3.847 4.062 1.00 0.00 O ATOM 640 CB PHE A 39 -30.168 2.042 2.216 1.00 0.00 C ATOM 641 CG PHE A 39 -31.303 1.063 2.524 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.134 1.279 3.606 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.523 -0.041 1.719 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.171 0.410 3.878 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.560 -0.909 1.993 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.384 -0.683 3.071 1.00 0.00 C ATOM 0 H PHE A 39 -30.103 2.254 4.921 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.403 0.914 2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.514 3.069 2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.845 1.931 1.181 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.971 2.135 4.244 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.879 -0.224 0.871 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.816 0.589 4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.725 -1.768 1.360 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.196 -1.362 3.283 1.00 0.00 H new ATOM 656 N LYS A 40 -27.176 3.059 2.291 1.00 0.00 N ATOM 657 CA LYS A 40 -26.252 4.219 2.255 1.00 0.00 C ATOM 658 C LYS A 40 -26.895 5.385 1.518 1.00 0.00 C ATOM 659 O LYS A 40 -26.452 6.512 1.627 1.00 0.00 O ATOM 660 CB LYS A 40 -24.977 3.770 1.506 1.00 0.00 C ATOM 661 CG LYS A 40 -24.054 4.969 1.199 1.00 0.00 C ATOM 662 CD LYS A 40 -23.661 5.664 2.502 1.00 0.00 C ATOM 663 CE LYS A 40 -22.472 6.589 2.237 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.232 5.793 2.022 1.00 0.00 N ATOM 0 H LYS A 40 -27.024 2.358 1.566 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.016 4.547 3.267 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.438 3.038 2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.255 3.275 0.576 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.162 4.628 0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.563 5.672 0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.503 6.236 2.892 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.401 4.924 3.259 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.672 7.206 1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.335 7.266 3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.400 6.392 2.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.220 4.985 2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.208 5.445 1.042 1.00 0.00 H new ATOM 678 N THR A 41 -27.941 5.091 0.788 1.00 0.00 N ATOM 679 CA THR A 41 -28.636 6.160 0.029 1.00 0.00 C ATOM 680 C THR A 41 -30.088 6.296 0.452 1.00 0.00 C ATOM 681 O THR A 41 -30.678 5.374 0.981 1.00 0.00 O ATOM 682 CB THR A 41 -28.598 5.782 -1.450 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.637 4.836 -1.619 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.310 5.005 -1.776 1.00 0.00 C ATOM 0 H THR A 41 -28.339 4.157 0.688 1.00 0.00 H new ATOM 0 HA THR A 41 -28.136 7.109 0.222 1.00 0.00 H new ATOM 0 HB THR A 41 -28.673 6.678 -2.067 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.797 4.693 -2.575 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.300 4.744 -2.834 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.443 5.625 -1.547 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.273 4.095 -1.178 1.00 0.00 H new ATOM 692 N LYS A 42 -30.636 7.452 0.208 1.00 0.00 N ATOM 693 CA LYS A 42 -32.040 7.684 0.580 1.00 0.00 C ATOM 694 C LYS A 42 -32.967 7.087 -0.466 1.00 0.00 C ATOM 695 O LYS A 42 -34.134 6.864 -0.214 1.00 0.00 O ATOM 696 CB LYS A 42 -32.280 9.199 0.652 1.00 0.00 C ATOM 697 CG LYS A 42 -33.758 9.459 0.946 1.00 0.00 C ATOM 698 CD LYS A 42 -33.910 10.851 1.563 1.00 0.00 C ATOM 699 CE LYS A 42 -35.309 11.386 1.256 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.310 12.132 -0.033 1.00 0.00 N ATOM 0 H LYS A 42 -30.165 8.241 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.243 7.215 1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.658 9.641 1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.995 9.670 -0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.342 9.389 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.144 8.701 1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.754 10.803 2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.153 11.525 1.161 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.018 10.560 1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.640 12.041 2.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.267 12.489 -0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -34.648 12.932 0.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.015 11.497 -0.802 1.00 0.00 H new ATOM 714 N GLY A 43 -32.426 6.836 -1.629 1.00 0.00 N ATOM 715 CA GLY A 43 -33.262 6.250 -2.711 1.00 0.00 C ATOM 716 C GLY A 43 -33.751 4.865 -2.295 1.00 0.00 C ATOM 717 O GLY A 43 -34.938 4.621 -2.209 1.00 0.00 O ATOM 0 H GLY A 43 -31.451 7.010 -1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.113 6.899 -2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.684 6.180 -3.632 1.00 0.00 H new ATOM 721 N ASN A 44 -32.822 3.985 -2.045 1.00 0.00 N ATOM 722 CA ASN A 44 -33.209 2.620 -1.634 1.00 0.00 C ATOM 723 C ASN A 44 -34.247 2.672 -0.522 1.00 0.00 C ATOM 724 O ASN A 44 -35.157 1.869 -0.480 1.00 0.00 O ATOM 725 CB ASN A 44 -31.957 1.901 -1.115 1.00 0.00 C ATOM 726 CG ASN A 44 -31.110 1.439 -2.302 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.461 0.512 -3.005 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.990 2.057 -2.560 1.00 0.00 N ATOM 0 H ASN A 44 -31.819 4.157 -2.109 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.636 2.092 -2.487 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.377 2.570 -0.478 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.243 1.046 -0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.414 1.761 -3.348 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.690 2.836 -1.973 1.00 0.00 H new ATOM 735 N LEU A 45 -34.092 3.621 0.360 1.00 0.00 N ATOM 736 CA LEU A 45 -35.058 3.747 1.474 1.00 0.00 C ATOM 737 C LEU A 45 -36.469 3.876 0.917 1.00 0.00 C ATOM 738 O LEU A 45 -37.329 3.065 1.198 1.00 0.00 O ATOM 739 CB LEU A 45 -34.698 5.026 2.260 1.00 0.00 C ATOM 740 CG LEU A 45 -35.312 5.003 3.681 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.845 4.873 3.598 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.715 3.837 4.496 1.00 0.00 C ATOM 0 H LEU A 45 -33.339 4.310 0.353 1.00 0.00 H new ATOM 0 HA LEU A 45 -35.015 2.870 2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.614 5.119 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.058 5.901 1.720 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.072 5.940 4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.264 4.858 4.604 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.253 5.721 3.048 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.104 3.948 3.083 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.153 3.829 5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.934 2.894 3.996 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.635 3.963 4.575 1.00 0.00 H new ATOM 754 N THR A 46 -36.679 4.893 0.130 1.00 0.00 N ATOM 755 CA THR A 46 -38.025 5.094 -0.456 1.00 0.00 C ATOM 756 C THR A 46 -38.481 3.839 -1.187 1.00 0.00 C ATOM 757 O THR A 46 -39.655 3.531 -1.225 1.00 0.00 O ATOM 758 CB THR A 46 -37.942 6.245 -1.460 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.328 7.309 -0.760 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.343 6.768 -1.808 1.00 0.00 C ATOM 0 H THR A 46 -35.979 5.588 -0.130 1.00 0.00 H new ATOM 0 HA THR A 46 -38.736 5.317 0.339 1.00 0.00 H new ATOM 0 HB THR A 46 -37.424 5.914 -2.360 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.243 8.085 -1.353 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.259 7.586 -2.523 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.934 5.963 -2.245 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.833 7.127 -0.903 1.00 0.00 H new ATOM 768 N LYS A 47 -37.539 3.135 -1.756 1.00 0.00 N ATOM 769 CA LYS A 47 -37.898 1.897 -2.489 1.00 0.00 C ATOM 770 C LYS A 47 -38.374 0.810 -1.529 1.00 0.00 C ATOM 771 O LYS A 47 -39.400 0.196 -1.745 1.00 0.00 O ATOM 772 CB LYS A 47 -36.649 1.392 -3.226 1.00 0.00 C ATOM 773 CG LYS A 47 -37.084 0.532 -4.415 1.00 0.00 C ATOM 774 CD LYS A 47 -35.842 0.051 -5.169 1.00 0.00 C ATOM 775 CE LYS A 47 -35.505 1.055 -6.272 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.562 1.050 -7.322 1.00 0.00 N ATOM 0 H LYS A 47 -36.545 3.365 -1.743 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.705 2.121 -3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.049 2.234 -3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.023 0.810 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.667 -0.321 -4.068 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.727 1.108 -5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.001 -0.050 -4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -36.022 -0.934 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.411 2.054 -5.846 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.541 0.806 -6.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -36.143 1.312 -8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.978 0.099 -7.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -37.303 1.735 -7.071 1.00 0.00 H new ATOM 790 N HIS A 48 -37.620 0.591 -0.487 1.00 0.00 N ATOM 791 CA HIS A 48 -38.018 -0.452 0.492 1.00 0.00 C ATOM 792 C HIS A 48 -39.356 -0.107 1.137 1.00 0.00 C ATOM 793 O HIS A 48 -40.018 -0.963 1.691 1.00 0.00 O ATOM 794 CB HIS A 48 -36.942 -0.531 1.586 1.00 0.00 C ATOM 795 CG HIS A 48 -37.441 -1.429 2.720 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.663 -2.681 2.615 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.747 -1.112 4.041 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.071 -3.170 3.723 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.142 -2.240 4.645 1.00 0.00 N ATOM 0 H HIS A 48 -36.754 1.086 -0.275 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.117 -1.406 -0.025 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.015 -0.928 1.173 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.720 0.466 1.967 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.532 -3.221 1.759 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.678 -0.135 4.495 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.323 -4.208 3.879 1.00 0.00 H new ATOM 807 N MET A 49 -39.730 1.144 1.050 1.00 0.00 N ATOM 808 CA MET A 49 -41.022 1.567 1.653 1.00 0.00 C ATOM 809 C MET A 49 -42.115 1.645 0.592 1.00 0.00 C ATOM 810 O MET A 49 -43.287 1.530 0.895 1.00 0.00 O ATOM 811 CB MET A 49 -40.837 2.965 2.269 1.00 0.00 C ATOM 812 CG MET A 49 -40.099 2.836 3.604 1.00 0.00 C ATOM 813 SD MET A 49 -39.840 4.352 4.558 1.00 0.00 S ATOM 814 CE MET A 49 -39.198 3.570 6.059 1.00 0.00 C ATOM 0 H MET A 49 -39.199 1.883 0.590 1.00 0.00 H new ATOM 0 HA MET A 49 -41.316 0.839 2.409 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.273 3.603 1.589 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.807 3.439 2.421 1.00 0.00 H new ATOM 0 HG2 MET A 49 -40.652 2.134 4.229 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.124 2.389 3.409 1.00 0.00 H new ATOM 0 HE1 MET A 49 -38.967 4.337 6.798 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.947 2.890 6.464 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.293 3.012 5.820 1.00 0.00 H new ATOM 824 N LYS A 50 -41.713 1.840 -0.635 1.00 0.00 N ATOM 825 CA LYS A 50 -42.719 1.928 -1.725 1.00 0.00 C ATOM 826 C LYS A 50 -43.417 0.589 -1.933 1.00 0.00 C ATOM 827 O LYS A 50 -44.628 0.519 -1.981 1.00 0.00 O ATOM 828 CB LYS A 50 -41.994 2.312 -3.022 1.00 0.00 C ATOM 829 CG LYS A 50 -43.031 2.705 -4.076 1.00 0.00 C ATOM 830 CD LYS A 50 -42.325 2.953 -5.411 1.00 0.00 C ATOM 831 CE LYS A 50 -43.194 3.867 -6.276 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.610 4.007 -7.640 1.00 0.00 N ATOM 0 H LYS A 50 -40.740 1.941 -0.925 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.468 2.673 -1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.310 3.141 -2.840 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.393 1.476 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.773 1.914 -4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.565 3.602 -3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.351 3.411 -5.241 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.148 2.008 -5.924 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -44.203 3.460 -6.346 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.278 4.848 -5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.213 4.631 -8.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.657 4.416 -7.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.552 3.071 -8.091 1.00 0.00 H new ATOM 846 N SER A 51 -42.638 -0.451 -2.056 1.00 0.00 N ATOM 847 CA SER A 51 -43.242 -1.791 -2.261 1.00 0.00 C ATOM 848 C SER A 51 -44.317 -2.066 -1.217 1.00 0.00 C ATOM 849 O SER A 51 -44.609 -1.229 -0.386 1.00 0.00 O ATOM 850 CB SER A 51 -42.136 -2.847 -2.120 1.00 0.00 C ATOM 851 OG SER A 51 -42.792 -4.076 -2.392 1.00 0.00 O ATOM 0 H SER A 51 -41.619 -0.429 -2.023 1.00 0.00 H new ATOM 0 HA SER A 51 -43.698 -1.829 -3.250 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.321 -2.667 -2.821 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.703 -2.839 -1.120 1.00 0.00 H new ATOM 0 HG SER A 51 -42.149 -4.812 -2.324 1.00 0.00 H new ATOM 857 N LYS A 52 -44.887 -3.238 -1.275 1.00 0.00 N ATOM 858 CA LYS A 52 -45.945 -3.583 -0.291 1.00 0.00 C ATOM 859 C LYS A 52 -45.337 -3.880 1.075 1.00 0.00 C ATOM 860 O LYS A 52 -45.905 -4.609 1.864 1.00 0.00 O ATOM 861 CB LYS A 52 -46.680 -4.836 -0.788 1.00 0.00 C ATOM 862 CG LYS A 52 -47.412 -4.505 -2.090 1.00 0.00 C ATOM 863 CD LYS A 52 -48.452 -5.592 -2.371 1.00 0.00 C ATOM 864 CE LYS A 52 -47.749 -6.948 -2.458 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.493 -7.863 -3.369 1.00 0.00 N ATOM 0 H LYS A 52 -44.667 -3.965 -1.956 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.629 -2.740 -0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -45.971 -5.648 -0.951 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.389 -5.179 -0.035 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -47.897 -3.532 -2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -46.702 -4.442 -2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.202 -5.608 -1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.975 -5.379 -3.303 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.730 -6.814 -2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.678 -7.392 -1.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.003 -8.779 -3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -49.457 -8.005 -3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.539 -7.444 -4.320 1.00 0.00 H new ATOM 879 N ALA A 53 -44.189 -3.310 1.330 1.00 0.00 N ATOM 880 CA ALA A 53 -43.532 -3.549 2.638 1.00 0.00 C ATOM 881 C ALA A 53 -44.422 -3.078 3.781 1.00 0.00 C ATOM 882 O ALA A 53 -45.523 -3.560 3.952 1.00 0.00 O ATOM 883 CB ALA A 53 -42.219 -2.754 2.673 1.00 0.00 C ATOM 0 H ALA A 53 -43.685 -2.695 0.692 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.346 -4.617 2.756 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.720 -2.917 3.628 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.570 -3.088 1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.433 -1.692 2.552 1.00 0.00 H new ATOM 889 N HIS A 54 -43.927 -2.142 4.546 1.00 0.00 N ATOM 890 CA HIS A 54 -44.730 -1.630 5.679 1.00 0.00 C ATOM 891 C HIS A 54 -44.473 -0.148 5.915 1.00 0.00 C ATOM 892 O HIS A 54 -43.663 0.217 6.740 1.00 0.00 O ATOM 893 CB HIS A 54 -44.328 -2.403 6.937 1.00 0.00 C ATOM 894 CG HIS A 54 -42.861 -2.834 6.833 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.454 -4.045 6.878 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.701 -2.066 6.711 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.181 -4.105 6.799 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.661 -2.910 6.693 1.00 0.00 N ATOM 0 H HIS A 54 -43.007 -1.716 4.432 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.787 -1.763 5.449 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.472 -1.780 7.820 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.966 -3.278 7.057 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.066 -4.857 6.965 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.652 -0.989 6.644 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.610 -5.021 6.817 1.00 0.00 H new ATOM 906 N SER A 55 -45.165 0.682 5.188 1.00 0.00 N ATOM 907 CA SER A 55 -44.965 2.141 5.365 1.00 0.00 C ATOM 908 C SER A 55 -46.102 2.934 4.726 1.00 0.00 C ATOM 909 O SER A 55 -45.970 4.116 4.475 1.00 0.00 O ATOM 910 CB SER A 55 -43.645 2.534 4.685 1.00 0.00 C ATOM 911 OG SER A 55 -43.330 3.800 5.243 1.00 0.00 O ATOM 0 H SER A 55 -45.854 0.414 4.485 1.00 0.00 H new ATOM 0 HA SER A 55 -44.943 2.367 6.431 1.00 0.00 H new ATOM 0 HB2 SER A 55 -42.861 1.804 4.886 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.757 2.593 3.602 1.00 0.00 H new ATOM 0 HG SER A 55 -44.114 4.386 5.189 1.00 0.00 H new ATOM 917 N LYS A 56 -47.200 2.270 4.476 1.00 0.00 N ATOM 918 CA LYS A 56 -48.356 2.968 3.854 1.00 0.00 C ATOM 919 C LYS A 56 -49.371 3.380 4.914 1.00 0.00 C ATOM 920 O LYS A 56 -50.486 3.744 4.599 1.00 0.00 O ATOM 921 CB LYS A 56 -49.031 2.003 2.869 1.00 0.00 C ATOM 922 CG LYS A 56 -47.952 1.237 2.097 1.00 0.00 C ATOM 923 CD LYS A 56 -48.605 0.436 0.959 1.00 0.00 C ATOM 924 CE LYS A 56 -49.188 1.394 -0.092 1.00 0.00 C ATOM 925 NZ LYS A 56 -48.901 0.896 -1.465 1.00 0.00 N ATOM 0 H LYS A 56 -47.343 1.280 4.675 1.00 0.00 H new ATOM 0 HA LYS A 56 -48.001 3.863 3.343 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.674 1.306 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.667 2.556 2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -47.218 1.933 1.691 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -47.418 0.565 2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -47.868 -0.220 0.496 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -49.393 -0.202 1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -50.265 1.488 0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -48.762 2.389 0.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -49.301 1.554 -2.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -47.872 0.829 -1.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -49.329 -0.044 -1.590 1.00 0.00 H new ATOM 939 N LYS A 57 -48.964 3.316 6.152 1.00 0.00 N ATOM 940 CA LYS A 57 -49.887 3.698 7.242 1.00 0.00 C ATOM 941 C LYS A 57 -50.433 5.104 7.024 1.00 0.00 C ATOM 942 O LYS A 57 -51.611 5.275 7.293 1.00 0.00 O ATOM 943 CB LYS A 57 -49.107 3.672 8.564 1.00 0.00 C ATOM 944 CG LYS A 57 -50.096 3.702 9.731 1.00 0.00 C ATOM 945 CD LYS A 57 -49.380 4.215 10.983 1.00 0.00 C ATOM 946 CE LYS A 57 -49.471 5.741 11.021 1.00 0.00 C ATOM 947 NZ LYS A 57 -50.728 6.172 11.694 1.00 0.00 N ATOM 948 OXT LYS A 57 -49.644 5.932 6.601 1.00 0.00 O ATOM 0 H LYS A 57 -48.035 3.016 6.449 1.00 0.00 H new ATOM 0 HA LYS A 57 -50.723 2.999 7.263 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -48.489 2.776 8.618 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.434 4.527 8.620 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -50.941 4.347 9.491 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -50.497 2.704 9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.834 3.789 11.877 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.336 3.901 10.975 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -48.610 6.149 11.550 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -49.440 6.138 10.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -50.774 7.211 11.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -51.547 5.798 11.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -50.742 5.809 12.668 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.558 -5.708 -1.683 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.719 -2.471 6.548 1.00 0.00 ZN