USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 482 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 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0633 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.96 X(o=-2,f=-1.7) USER MOD Single : A 17 SER OG : rot 180:sc= -1.41! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 95:sc= 0.932 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 72:sc= 0.545 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.275) USER MOD Single : A 33 ASN : amide:sc= -0.0717 K(o=-0.072,f=-2.2!) USER MOD Single : A 35 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.384) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -70:sc= -1.97! USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 161:sc= -6.85! (180deg=-7.04!) USER MOD Single : A 45 GLN : amide:sc= -0.0333 X(o=-0.033,f=-0.47) USER MOD Single : A 47 GLN : amide:sc= -0.16 K(o=-0.16,f=-1!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 84:sc= 0.953 USER MOD Single : A 54 THR OG1 : rot -89:sc= 0.657 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 61 LYS NZ :NH3+ 163:sc= -0.479 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.522 12.567 -14.280 1.00 0.00 N ATOM 2 CA MET A 1 -0.268 11.319 -14.068 1.00 0.00 C ATOM 3 C MET A 1 -1.567 11.637 -13.309 1.00 0.00 C ATOM 4 O MET A 1 -1.562 11.710 -12.097 1.00 0.00 O ATOM 5 CB MET A 1 0.636 10.417 -13.229 1.00 0.00 C ATOM 6 CG MET A 1 0.198 8.960 -13.391 1.00 0.00 C ATOM 7 SD MET A 1 1.599 7.866 -13.051 1.00 0.00 S ATOM 8 CE MET A 1 1.163 7.463 -11.342 1.00 0.00 C ATOM 0 H1 MET A 1 1.398 12.341 -14.794 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.040 13.244 -14.835 1.00 0.00 H new ATOM 0 H3 MET A 1 0.760 12.988 -13.359 1.00 0.00 H new ATOM 0 HA MET A 1 -0.556 10.847 -15.007 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.674 10.533 -13.542 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.585 10.708 -12.180 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.624 8.738 -12.710 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.172 8.791 -14.402 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.908 6.785 -10.927 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.133 8.377 -10.749 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.184 6.984 -11.320 1.00 0.00 H new ATOM 20 N PRO A 2 -2.647 11.813 -14.042 1.00 0.00 N ATOM 21 CA PRO A 2 -3.947 12.122 -13.397 1.00 0.00 C ATOM 22 C PRO A 2 -4.504 10.873 -12.695 1.00 0.00 C ATOM 23 O PRO A 2 -4.283 9.765 -13.140 1.00 0.00 O ATOM 24 CB PRO A 2 -4.842 12.536 -14.562 1.00 0.00 C ATOM 25 CG PRO A 2 -4.246 11.875 -15.764 1.00 0.00 C ATOM 26 CD PRO A 2 -2.767 11.746 -15.510 1.00 0.00 C ATOM 0 HA PRO A 2 -3.872 12.895 -12.632 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.871 12.212 -14.403 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.863 13.620 -14.678 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.696 10.896 -15.928 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.433 12.466 -16.661 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.376 10.806 -15.899 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.208 12.548 -15.993 1.00 0.00 H new ATOM 34 N LYS A 3 -5.233 11.041 -11.603 1.00 0.00 N ATOM 35 CA LYS A 3 -5.809 9.863 -10.864 1.00 0.00 C ATOM 36 C LYS A 3 -4.682 8.951 -10.337 1.00 0.00 C ATOM 37 O LYS A 3 -3.762 8.612 -11.056 1.00 0.00 O ATOM 38 CB LYS A 3 -6.705 9.110 -11.868 1.00 0.00 C ATOM 39 CG LYS A 3 -8.177 9.373 -11.544 1.00 0.00 C ATOM 40 CD LYS A 3 -9.022 8.184 -12.006 1.00 0.00 C ATOM 41 CE LYS A 3 -9.020 8.119 -13.536 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.364 7.592 -13.900 1.00 0.00 N ATOM 0 H LYS A 3 -5.452 11.949 -11.194 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.386 10.185 -9.997 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.483 9.436 -12.884 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.498 8.041 -11.824 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.302 9.527 -10.472 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.512 10.285 -12.039 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.623 7.258 -11.592 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.043 8.285 -11.637 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.850 9.103 -13.973 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.227 7.467 -13.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.440 7.519 -14.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.495 6.651 -13.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.098 8.237 -13.544 1.00 0.00 H new ATOM 56 N PHE A 4 -4.746 8.553 -9.081 1.00 0.00 N ATOM 57 CA PHE A 4 -3.674 7.669 -8.518 1.00 0.00 C ATOM 58 C PHE A 4 -4.243 6.273 -8.213 1.00 0.00 C ATOM 59 O PHE A 4 -5.418 6.129 -7.939 1.00 0.00 O ATOM 60 CB PHE A 4 -3.222 8.366 -7.229 1.00 0.00 C ATOM 61 CG PHE A 4 -2.131 7.558 -6.564 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.293 7.122 -5.243 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.961 7.245 -7.265 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.286 6.374 -4.625 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.047 6.497 -6.646 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.116 6.060 -5.326 1.00 0.00 C ATOM 0 H PHE A 4 -5.490 8.802 -8.429 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.846 7.526 -9.213 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.858 9.368 -7.455 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.068 8.480 -6.551 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.196 7.363 -4.702 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.836 7.581 -8.284 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.411 6.038 -3.606 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.951 6.257 -7.187 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.661 5.481 -4.849 1.00 0.00 H new ATOM 76 N TYR A 5 -3.421 5.242 -8.260 1.00 0.00 N ATOM 77 CA TYR A 5 -3.928 3.864 -7.975 1.00 0.00 C ATOM 78 C TYR A 5 -3.087 3.203 -6.868 1.00 0.00 C ATOM 79 O TYR A 5 -1.873 3.295 -6.871 1.00 0.00 O ATOM 80 CB TYR A 5 -3.769 3.108 -9.300 1.00 0.00 C ATOM 81 CG TYR A 5 -4.233 1.677 -9.138 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.591 1.397 -8.947 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.304 0.630 -9.181 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.020 0.073 -8.799 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.733 -0.693 -9.032 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.090 -0.972 -8.841 1.00 0.00 C ATOM 87 OH TYR A 5 -5.513 -2.278 -8.694 1.00 0.00 O ATOM 0 H TYR A 5 -2.427 5.301 -8.483 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.960 3.865 -7.625 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.348 3.601 -10.081 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.726 3.127 -9.616 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.309 2.203 -8.914 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.256 0.844 -9.329 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.068 -0.142 -8.652 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.016 -1.500 -9.064 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.742 -2.880 -8.749 1.00 0.00 H new ATOM 97 N CYS A 6 -3.719 2.527 -5.928 1.00 0.00 N ATOM 98 CA CYS A 6 -2.945 1.855 -4.839 1.00 0.00 C ATOM 99 C CYS A 6 -3.108 0.331 -4.940 1.00 0.00 C ATOM 100 O CYS A 6 -4.036 -0.228 -4.389 1.00 0.00 O ATOM 101 CB CYS A 6 -3.547 2.368 -3.528 1.00 0.00 C ATOM 102 SG CYS A 6 -2.523 1.810 -2.142 1.00 0.00 S ATOM 0 H CYS A 6 -4.731 2.415 -5.873 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.879 2.073 -4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.601 3.457 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.566 2.000 -3.414 1.00 0.00 H new ATOM 107 N ASP A 7 -2.215 -0.353 -5.638 1.00 0.00 N ATOM 108 CA ASP A 7 -2.344 -1.858 -5.756 1.00 0.00 C ATOM 109 C ASP A 7 -2.504 -2.494 -4.360 1.00 0.00 C ATOM 110 O ASP A 7 -3.238 -3.451 -4.197 1.00 0.00 O ATOM 111 CB ASP A 7 -1.056 -2.364 -6.428 1.00 0.00 C ATOM 112 CG ASP A 7 0.163 -1.937 -5.607 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.657 -0.847 -5.839 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.580 -2.708 -4.758 1.00 0.00 O ATOM 0 H ASP A 7 -1.416 0.055 -6.123 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.222 -2.128 -6.342 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.084 -3.450 -6.516 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.982 -1.964 -7.439 1.00 0.00 H new ATOM 119 N TYR A 8 -1.842 -1.961 -3.349 1.00 0.00 N ATOM 120 CA TYR A 8 -1.998 -2.545 -1.968 1.00 0.00 C ATOM 121 C TYR A 8 -3.474 -2.468 -1.526 1.00 0.00 C ATOM 122 O TYR A 8 -3.942 -3.313 -0.786 1.00 0.00 O ATOM 123 CB TYR A 8 -1.126 -1.697 -1.024 1.00 0.00 C ATOM 124 CG TYR A 8 0.327 -1.828 -1.415 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.965 -0.788 -2.103 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.038 -2.989 -1.089 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.312 -0.910 -2.464 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.384 -3.110 -1.450 1.00 0.00 C ATOM 129 CZ TYR A 8 3.022 -2.071 -2.138 1.00 0.00 C ATOM 130 OH TYR A 8 4.350 -2.191 -2.493 1.00 0.00 O ATOM 0 H TYR A 8 -1.212 -1.162 -3.418 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.694 -3.592 -1.951 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.432 -0.652 -1.072 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.266 -2.023 0.007 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.418 0.108 -2.355 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.547 -3.792 -0.559 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.803 -0.108 -2.994 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.932 -4.006 -1.198 1.00 0.00 H new ATOM 0 HH TYR A 8 4.693 -3.058 -2.190 1.00 0.00 H new ATOM 140 N CYS A 9 -4.215 -1.467 -1.972 1.00 0.00 N ATOM 141 CA CYS A 9 -5.658 -1.359 -1.565 1.00 0.00 C ATOM 142 C CYS A 9 -6.614 -1.909 -2.648 1.00 0.00 C ATOM 143 O CYS A 9 -7.817 -1.872 -2.470 1.00 0.00 O ATOM 144 CB CYS A 9 -5.910 0.140 -1.361 1.00 0.00 C ATOM 145 SG CYS A 9 -5.247 0.651 0.240 1.00 0.00 S ATOM 0 H CYS A 9 -3.883 -0.730 -2.594 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.848 -1.948 -0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.438 0.711 -2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.979 0.349 -1.407 1.00 0.00 H new ATOM 150 N ASP A 10 -6.118 -2.416 -3.770 1.00 0.00 N ATOM 151 CA ASP A 10 -7.036 -2.947 -4.834 1.00 0.00 C ATOM 152 C ASP A 10 -8.106 -1.901 -5.201 1.00 0.00 C ATOM 153 O ASP A 10 -9.250 -2.239 -5.440 1.00 0.00 O ATOM 154 CB ASP A 10 -7.688 -4.193 -4.225 1.00 0.00 C ATOM 155 CG ASP A 10 -6.876 -5.432 -4.607 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.204 -6.045 -5.610 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.942 -5.748 -3.890 1.00 0.00 O ATOM 0 H ASP A 10 -5.123 -2.481 -3.986 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.497 -3.179 -5.753 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.737 -4.097 -3.140 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.713 -4.292 -4.583 1.00 0.00 H new ATOM 162 N THR A 11 -7.743 -0.635 -5.249 1.00 0.00 N ATOM 163 CA THR A 11 -8.742 0.423 -5.600 1.00 0.00 C ATOM 164 C THR A 11 -8.055 1.556 -6.378 1.00 0.00 C ATOM 165 O THR A 11 -6.844 1.578 -6.496 1.00 0.00 O ATOM 166 CB THR A 11 -9.286 0.933 -4.259 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.239 1.959 -4.498 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.144 1.487 -3.402 1.00 0.00 C ATOM 0 H THR A 11 -6.800 -0.294 -5.060 1.00 0.00 H new ATOM 0 HA THR A 11 -9.542 0.041 -6.234 1.00 0.00 H new ATOM 0 HB THR A 11 -9.758 0.106 -3.728 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.590 2.286 -3.643 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.542 1.846 -2.453 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.414 0.699 -3.215 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.661 2.311 -3.928 1.00 0.00 H new ATOM 176 N TYR A 12 -8.810 2.492 -6.913 1.00 0.00 N ATOM 177 CA TYR A 12 -8.175 3.603 -7.680 1.00 0.00 C ATOM 178 C TYR A 12 -8.628 4.963 -7.121 1.00 0.00 C ATOM 179 O TYR A 12 -9.811 5.225 -7.010 1.00 0.00 O ATOM 180 CB TYR A 12 -8.663 3.416 -9.114 1.00 0.00 C ATOM 181 CG TYR A 12 -7.630 3.944 -10.089 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.072 5.219 -9.917 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.224 3.144 -11.162 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.111 5.688 -10.820 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.262 3.614 -12.065 1.00 0.00 C ATOM 186 CZ TYR A 12 -5.706 4.886 -11.893 1.00 0.00 C ATOM 187 OH TYR A 12 -4.759 5.352 -12.783 1.00 0.00 O ATOM 0 H TYR A 12 -9.827 2.530 -6.850 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.087 3.586 -7.615 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.851 2.360 -9.308 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.609 3.939 -9.256 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.383 5.838 -9.089 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.653 2.162 -11.295 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.681 6.670 -10.689 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.950 2.995 -12.893 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.590 4.671 -13.468 1.00 0.00 H new ATOM 197 N LEU A 13 -7.700 5.834 -6.773 1.00 0.00 N ATOM 198 CA LEU A 13 -8.107 7.178 -6.227 1.00 0.00 C ATOM 199 C LEU A 13 -8.560 8.093 -7.375 1.00 0.00 C ATOM 200 O LEU A 13 -8.350 7.785 -8.533 1.00 0.00 O ATOM 201 CB LEU A 13 -6.866 7.767 -5.536 1.00 0.00 C ATOM 202 CG LEU A 13 -6.641 7.064 -4.196 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.681 5.890 -4.388 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.037 8.055 -3.196 1.00 0.00 C ATOM 0 H LEU A 13 -6.695 5.676 -6.842 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.937 7.086 -5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.990 7.645 -6.173 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.999 8.837 -5.379 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.594 6.696 -3.816 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.522 5.390 -3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.108 5.184 -5.100 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.728 6.258 -4.768 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.876 7.555 -2.241 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.085 8.423 -3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.720 8.893 -3.057 1.00 0.00 H new ATOM 216 N THR A 14 -9.186 9.213 -7.070 1.00 0.00 N ATOM 217 CA THR A 14 -9.650 10.130 -8.166 1.00 0.00 C ATOM 218 C THR A 14 -8.681 11.317 -8.364 1.00 0.00 C ATOM 219 O THR A 14 -8.548 11.820 -9.465 1.00 0.00 O ATOM 220 CB THR A 14 -11.056 10.616 -7.758 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.619 11.363 -8.826 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.995 11.499 -6.503 1.00 0.00 C ATOM 0 H THR A 14 -9.393 9.527 -6.122 1.00 0.00 H new ATOM 0 HA THR A 14 -9.677 9.608 -9.122 1.00 0.00 H new ATOM 0 HB THR A 14 -11.671 9.744 -7.537 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.513 11.673 -8.573 1.00 0.00 H new ATOM 0 HG21 THR A 14 -12.001 11.827 -6.239 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.571 10.928 -5.677 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.370 12.370 -6.701 1.00 0.00 H new ATOM 230 N HIS A 15 -8.004 11.774 -7.326 1.00 0.00 N ATOM 231 CA HIS A 15 -7.061 12.924 -7.499 1.00 0.00 C ATOM 232 C HIS A 15 -5.608 12.450 -7.346 1.00 0.00 C ATOM 233 O HIS A 15 -5.321 11.576 -6.550 1.00 0.00 O ATOM 234 CB HIS A 15 -7.412 13.920 -6.388 1.00 0.00 C ATOM 235 CG HIS A 15 -8.844 14.361 -6.524 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.422 14.647 -7.751 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.827 14.573 -5.588 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.698 15.012 -7.523 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.996 14.985 -6.222 1.00 0.00 N ATOM 0 H HIS A 15 -8.067 11.401 -6.379 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.153 13.373 -8.488 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.256 13.459 -5.413 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.750 14.785 -6.441 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.711 14.440 -4.523 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.395 15.292 -8.298 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.889 15.217 -5.786 1.00 0.00 H new ATOM 247 N ASP A 16 -4.687 13.019 -8.096 1.00 0.00 N ATOM 248 CA ASP A 16 -3.259 12.600 -7.981 1.00 0.00 C ATOM 249 C ASP A 16 -2.389 13.811 -7.612 1.00 0.00 C ATOM 250 O ASP A 16 -1.981 14.567 -8.474 1.00 0.00 O ATOM 251 CB ASP A 16 -2.890 12.070 -9.367 1.00 0.00 C ATOM 252 CG ASP A 16 -1.444 11.572 -9.359 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.249 10.384 -9.166 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.556 12.388 -9.546 1.00 0.00 O ATOM 0 H ASP A 16 -4.868 13.754 -8.780 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.104 11.848 -7.207 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.563 11.260 -9.648 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.010 12.857 -10.112 1.00 0.00 H new ATOM 259 N SER A 17 -2.107 14.010 -6.341 1.00 0.00 N ATOM 260 CA SER A 17 -1.272 15.180 -5.932 1.00 0.00 C ATOM 261 C SER A 17 -0.343 14.788 -4.771 1.00 0.00 C ATOM 262 O SER A 17 -0.394 13.669 -4.300 1.00 0.00 O ATOM 263 CB SER A 17 -2.279 16.245 -5.487 1.00 0.00 C ATOM 264 OG SER A 17 -1.993 17.467 -6.154 1.00 0.00 O ATOM 0 H SER A 17 -2.420 13.413 -5.576 1.00 0.00 H new ATOM 0 HA SER A 17 -0.632 15.538 -6.739 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.294 15.921 -5.716 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.225 16.385 -4.407 1.00 0.00 H new ATOM 0 HG SER A 17 -2.636 18.151 -5.873 1.00 0.00 H new ATOM 270 N PRO A 18 0.481 15.719 -4.339 1.00 0.00 N ATOM 271 CA PRO A 18 1.414 15.434 -3.219 1.00 0.00 C ATOM 272 C PRO A 18 0.652 15.315 -1.885 1.00 0.00 C ATOM 273 O PRO A 18 1.043 14.554 -1.019 1.00 0.00 O ATOM 274 CB PRO A 18 2.352 16.638 -3.211 1.00 0.00 C ATOM 275 CG PRO A 18 1.574 17.741 -3.849 1.00 0.00 C ATOM 276 CD PRO A 18 0.626 17.102 -4.829 1.00 0.00 C ATOM 0 HA PRO A 18 1.945 14.490 -3.341 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.648 16.901 -2.195 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.267 16.429 -3.766 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.026 18.311 -3.098 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.240 18.439 -4.356 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.333 17.620 -4.851 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.025 17.126 -5.843 1.00 0.00 H new ATOM 284 N SER A 19 -0.433 16.048 -1.707 1.00 0.00 N ATOM 285 CA SER A 19 -1.198 15.941 -0.416 1.00 0.00 C ATOM 286 C SER A 19 -2.228 14.804 -0.508 1.00 0.00 C ATOM 287 O SER A 19 -2.416 14.063 0.439 1.00 0.00 O ATOM 288 CB SER A 19 -1.904 17.289 -0.217 1.00 0.00 C ATOM 289 OG SER A 19 -2.286 17.422 1.145 1.00 0.00 O ATOM 0 H SER A 19 -0.815 16.704 -2.389 1.00 0.00 H new ATOM 0 HA SER A 19 -0.537 15.718 0.422 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.241 18.106 -0.502 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.781 17.352 -0.861 1.00 0.00 H new ATOM 0 HG SER A 19 -2.736 18.283 1.276 1.00 0.00 H new ATOM 295 N VAL A 20 -2.892 14.649 -1.638 1.00 0.00 N ATOM 296 CA VAL A 20 -3.905 13.537 -1.759 1.00 0.00 C ATOM 297 C VAL A 20 -3.207 12.180 -1.569 1.00 0.00 C ATOM 298 O VAL A 20 -3.693 11.331 -0.845 1.00 0.00 O ATOM 299 CB VAL A 20 -4.515 13.639 -3.173 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.538 12.515 -3.390 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.207 15.000 -3.331 1.00 0.00 C ATOM 0 H VAL A 20 -2.780 15.232 -2.468 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.683 13.622 -1.000 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.720 13.542 -3.913 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.962 12.597 -4.391 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.045 11.549 -3.283 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.334 12.600 -2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.639 15.075 -4.329 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.997 15.095 -2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.477 15.798 -3.191 1.00 0.00 H new ATOM 311 N ARG A 21 -2.068 11.965 -2.204 1.00 0.00 N ATOM 312 CA ARG A 21 -1.358 10.645 -2.028 1.00 0.00 C ATOM 313 C ARG A 21 -1.009 10.445 -0.547 1.00 0.00 C ATOM 314 O ARG A 21 -1.369 9.443 0.044 1.00 0.00 O ATOM 315 CB ARG A 21 -0.074 10.709 -2.872 1.00 0.00 C ATOM 316 CG ARG A 21 -0.437 10.734 -4.358 1.00 0.00 C ATOM 317 CD ARG A 21 0.796 11.125 -5.176 1.00 0.00 C ATOM 318 NE ARG A 21 0.351 11.063 -6.596 1.00 0.00 N ATOM 319 CZ ARG A 21 0.970 10.284 -7.440 1.00 0.00 C ATOM 320 NH1 ARG A 21 1.294 9.069 -7.090 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.266 10.721 -8.635 1.00 0.00 N ATOM 0 H ARG A 21 -1.608 12.631 -2.824 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.985 9.812 -2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.500 11.599 -2.613 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.558 9.848 -2.656 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.800 9.755 -4.672 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.244 11.445 -4.535 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.143 12.125 -4.914 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.625 10.442 -4.992 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.438 11.629 -6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.063 8.728 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.778 8.460 -7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.013 11.671 -8.908 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.750 10.112 -9.295 1.00 0.00 H new ATOM 335 N LYS A 22 -0.329 11.395 0.070 1.00 0.00 N ATOM 336 CA LYS A 22 0.007 11.235 1.533 1.00 0.00 C ATOM 337 C LYS A 22 -1.297 11.104 2.335 1.00 0.00 C ATOM 338 O LYS A 22 -1.387 10.301 3.245 1.00 0.00 O ATOM 339 CB LYS A 22 0.776 12.496 1.964 1.00 0.00 C ATOM 340 CG LYS A 22 2.268 12.329 1.650 1.00 0.00 C ATOM 341 CD LYS A 22 3.107 12.763 2.857 1.00 0.00 C ATOM 342 CE LYS A 22 2.911 14.260 3.106 1.00 0.00 C ATOM 343 NZ LYS A 22 2.992 14.418 4.585 1.00 0.00 N ATOM 0 H LYS A 22 0.002 12.256 -0.365 1.00 0.00 H new ATOM 0 HA LYS A 22 0.612 10.346 1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.381 13.369 1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.637 12.671 3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.482 11.289 1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.534 12.926 0.778 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.813 12.196 3.740 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.160 12.549 2.676 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.679 14.848 2.604 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.948 14.601 2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.867 15.420 4.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.245 13.853 5.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.922 14.092 4.919 1.00 0.00 H new ATOM 357 N THR A 23 -2.328 11.863 1.987 1.00 0.00 N ATOM 358 CA THR A 23 -3.636 11.732 2.731 1.00 0.00 C ATOM 359 C THR A 23 -4.083 10.261 2.678 1.00 0.00 C ATOM 360 O THR A 23 -4.503 9.698 3.671 1.00 0.00 O ATOM 361 CB THR A 23 -4.649 12.632 1.999 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.191 13.976 2.029 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.016 12.547 2.682 1.00 0.00 C ATOM 0 H THR A 23 -2.320 12.553 1.236 1.00 0.00 H new ATOM 0 HA THR A 23 -3.550 12.029 3.776 1.00 0.00 H new ATOM 0 HB THR A 23 -4.744 12.296 0.966 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.697 14.172 1.206 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.725 13.187 2.157 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.371 11.517 2.659 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.927 12.877 3.717 1.00 0.00 H new ATOM 371 N HIS A 24 -3.957 9.625 1.527 1.00 0.00 N ATOM 372 CA HIS A 24 -4.340 8.174 1.435 1.00 0.00 C ATOM 373 C HIS A 24 -3.425 7.350 2.361 1.00 0.00 C ATOM 374 O HIS A 24 -3.862 6.394 2.975 1.00 0.00 O ATOM 375 CB HIS A 24 -4.124 7.752 -0.034 1.00 0.00 C ATOM 376 CG HIS A 24 -4.462 6.292 -0.189 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.754 5.843 -0.409 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.683 5.165 -0.108 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.712 4.497 -0.443 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.471 4.034 -0.264 1.00 0.00 N ATOM 0 H HIS A 24 -3.611 10.042 0.663 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.374 8.010 1.738 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.750 8.354 -0.693 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.089 7.930 -0.327 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.584 6.424 -0.524 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.615 5.159 0.053 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.576 3.868 -0.596 1.00 0.00 H new ATOM 388 N CYS A 25 -2.156 7.706 2.464 1.00 0.00 N ATOM 389 CA CYS A 25 -1.228 6.933 3.347 1.00 0.00 C ATOM 390 C CYS A 25 -1.076 7.629 4.709 1.00 0.00 C ATOM 391 O CYS A 25 0.028 7.827 5.185 1.00 0.00 O ATOM 392 CB CYS A 25 0.110 6.920 2.604 1.00 0.00 C ATOM 393 SG CYS A 25 1.107 5.521 3.171 1.00 0.00 S ATOM 0 H CYS A 25 -1.732 8.494 1.975 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.597 5.927 3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.060 6.846 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.644 7.854 2.779 1.00 0.00 H new ATOM 0 HG CYS A 25 2.242 5.511 2.537 1.00 0.00 H new ATOM 399 N SER A 26 -2.168 8.001 5.345 1.00 0.00 N ATOM 400 CA SER A 26 -2.063 8.677 6.674 1.00 0.00 C ATOM 401 C SER A 26 -2.694 7.800 7.766 1.00 0.00 C ATOM 402 O SER A 26 -3.340 8.302 8.666 1.00 0.00 O ATOM 403 CB SER A 26 -2.839 9.984 6.519 1.00 0.00 C ATOM 404 OG SER A 26 -1.956 11.004 6.072 1.00 0.00 O ATOM 0 H SER A 26 -3.118 7.865 5.000 1.00 0.00 H new ATOM 0 HA SER A 26 -1.028 8.853 6.967 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.654 9.854 5.807 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.289 10.268 7.470 1.00 0.00 H new ATOM 0 HG SER A 26 -1.716 10.842 5.136 1.00 0.00 H new ATOM 410 N GLY A 27 -2.515 6.495 7.699 1.00 0.00 N ATOM 411 CA GLY A 27 -3.111 5.606 8.737 1.00 0.00 C ATOM 412 C GLY A 27 -2.187 4.409 8.987 1.00 0.00 C ATOM 413 O GLY A 27 -1.833 3.698 8.066 1.00 0.00 O ATOM 0 H GLY A 27 -1.984 6.017 6.971 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.260 6.162 9.663 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.092 5.259 8.412 1.00 0.00 H new ATOM 417 N ARG A 28 -1.802 4.163 10.226 1.00 0.00 N ATOM 418 CA ARG A 28 -0.909 2.978 10.508 1.00 0.00 C ATOM 419 C ARG A 28 -1.527 1.687 9.925 1.00 0.00 C ATOM 420 O ARG A 28 -0.814 0.771 9.561 1.00 0.00 O ATOM 421 CB ARG A 28 -0.800 2.872 12.039 1.00 0.00 C ATOM 422 CG ARG A 28 0.110 1.699 12.416 1.00 0.00 C ATOM 423 CD ARG A 28 0.728 1.955 13.792 1.00 0.00 C ATOM 424 NE ARG A 28 1.583 3.160 13.611 1.00 0.00 N ATOM 425 CZ ARG A 28 2.739 3.055 13.017 1.00 0.00 C ATOM 426 NH1 ARG A 28 2.849 3.338 11.747 1.00 0.00 N ATOM 427 NH2 ARG A 28 3.787 2.670 13.692 1.00 0.00 N ATOM 0 H ARG A 28 -2.061 4.719 11.041 1.00 0.00 H new ATOM 0 HA ARG A 28 0.071 3.105 10.049 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.401 3.800 12.449 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.789 2.731 12.474 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.462 0.771 12.429 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.895 1.579 11.669 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.041 2.126 14.545 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.316 1.100 14.126 1.00 0.00 H new ATOM 0 HE ARG A 28 1.265 4.067 13.951 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.030 3.641 11.219 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.753 3.256 11.283 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.702 2.451 14.685 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.691 2.588 13.227 1.00 0.00 H new ATOM 441 N LYS A 29 -2.846 1.605 9.831 1.00 0.00 N ATOM 442 CA LYS A 29 -3.477 0.360 9.263 1.00 0.00 C ATOM 443 C LYS A 29 -2.970 0.098 7.835 1.00 0.00 C ATOM 444 O LYS A 29 -2.834 -1.042 7.432 1.00 0.00 O ATOM 445 CB LYS A 29 -4.996 0.598 9.248 1.00 0.00 C ATOM 446 CG LYS A 29 -5.602 0.145 10.581 1.00 0.00 C ATOM 447 CD LYS A 29 -6.222 -1.248 10.422 1.00 0.00 C ATOM 448 CE LYS A 29 -5.239 -2.309 10.923 1.00 0.00 C ATOM 449 NZ LYS A 29 -5.449 -2.363 12.397 1.00 0.00 N ATOM 0 H LYS A 29 -3.499 2.334 10.118 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.220 -0.511 9.866 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.207 1.654 9.082 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.452 0.048 8.424 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.833 0.125 11.353 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.361 0.856 10.906 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.154 -1.308 10.983 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.467 -1.430 9.376 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.433 -3.277 10.461 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.211 -2.041 10.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.809 -3.070 12.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.250 -1.430 12.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.435 -2.628 12.598 1.00 0.00 H new ATOM 463 N HIS A 30 -2.695 1.134 7.054 1.00 0.00 N ATOM 464 CA HIS A 30 -2.203 0.897 5.640 1.00 0.00 C ATOM 465 C HIS A 30 -1.013 -0.080 5.637 1.00 0.00 C ATOM 466 O HIS A 30 -0.913 -0.929 4.770 1.00 0.00 O ATOM 467 CB HIS A 30 -1.759 2.261 5.086 1.00 0.00 C ATOM 468 CG HIS A 30 -1.804 2.220 3.583 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.663 2.093 2.806 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.852 2.276 2.701 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.052 2.076 1.516 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.379 2.185 1.396 1.00 0.00 N ATOM 0 H HIS A 30 -2.787 2.113 7.326 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.992 0.459 5.029 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.412 3.049 5.460 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.750 2.494 5.426 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.295 2.025 3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.891 2.376 2.978 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.374 1.985 0.680 1.00 0.00 H new ATOM 480 N LYS A 31 -0.118 0.020 6.603 1.00 0.00 N ATOM 481 CA LYS A 31 1.047 -0.936 6.631 1.00 0.00 C ATOM 482 C LYS A 31 0.520 -2.363 6.818 1.00 0.00 C ATOM 483 O LYS A 31 0.812 -3.241 6.028 1.00 0.00 O ATOM 484 CB LYS A 31 1.934 -0.529 7.818 1.00 0.00 C ATOM 485 CG LYS A 31 3.382 -0.941 7.540 1.00 0.00 C ATOM 486 CD LYS A 31 4.064 -1.331 8.853 1.00 0.00 C ATOM 487 CE LYS A 31 5.583 -1.271 8.676 1.00 0.00 C ATOM 488 NZ LYS A 31 5.907 -2.399 7.759 1.00 0.00 N ATOM 0 H LYS A 31 -0.142 0.706 7.357 1.00 0.00 H new ATOM 0 HA LYS A 31 1.618 -0.902 5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.875 0.548 7.977 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.578 -1.006 8.731 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.405 -1.779 6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.921 -0.119 7.068 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.753 -0.657 9.651 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.761 -2.335 9.148 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.894 -0.316 8.253 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.097 -1.379 9.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.934 -2.564 7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.417 -3.259 8.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.596 -2.163 6.795 1.00 0.00 H new ATOM 502 N GLU A 32 -0.278 -2.602 7.843 1.00 0.00 N ATOM 503 CA GLU A 32 -0.838 -3.989 8.038 1.00 0.00 C ATOM 504 C GLU A 32 -1.680 -4.366 6.806 1.00 0.00 C ATOM 505 O GLU A 32 -1.640 -5.492 6.346 1.00 0.00 O ATOM 506 CB GLU A 32 -1.723 -3.944 9.293 1.00 0.00 C ATOM 507 CG GLU A 32 -2.155 -5.364 9.664 1.00 0.00 C ATOM 508 CD GLU A 32 -3.524 -5.320 10.346 1.00 0.00 C ATOM 509 OE1 GLU A 32 -4.462 -5.862 9.785 1.00 0.00 O ATOM 510 OE2 GLU A 32 -3.611 -4.745 11.418 1.00 0.00 O ATOM 0 H GLU A 32 -0.561 -1.913 8.539 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.047 -4.729 8.157 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.177 -3.491 10.120 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.599 -3.322 9.111 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.202 -5.986 8.770 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.420 -5.817 10.329 1.00 0.00 H new ATOM 517 N ASN A 33 -2.435 -3.428 6.258 1.00 0.00 N ATOM 518 CA ASN A 33 -3.264 -3.746 5.038 1.00 0.00 C ATOM 519 C ASN A 33 -2.367 -4.304 3.921 1.00 0.00 C ATOM 520 O ASN A 33 -2.749 -5.223 3.219 1.00 0.00 O ATOM 521 CB ASN A 33 -3.906 -2.421 4.588 1.00 0.00 C ATOM 522 CG ASN A 33 -5.152 -2.140 5.438 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.756 -3.055 5.963 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.568 -0.909 5.603 1.00 0.00 N ATOM 0 H ASN A 33 -2.512 -2.469 6.598 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.022 -4.497 5.261 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.191 -1.605 4.691 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.177 -2.476 3.534 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.395 -0.722 6.170 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.065 -0.138 5.165 1.00 0.00 H new ATOM 531 N VAL A 34 -1.170 -3.768 3.752 1.00 0.00 N ATOM 532 CA VAL A 34 -0.262 -4.302 2.671 1.00 0.00 C ATOM 533 C VAL A 34 0.032 -5.794 2.927 1.00 0.00 C ATOM 534 O VAL A 34 0.127 -6.570 1.994 1.00 0.00 O ATOM 535 CB VAL A 34 1.029 -3.457 2.727 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.098 -4.034 1.782 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.694 -2.024 2.301 1.00 0.00 C ATOM 0 H VAL A 34 -0.789 -2.999 4.304 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.719 -4.231 1.684 1.00 0.00 H new ATOM 0 HB VAL A 34 1.423 -3.471 3.743 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.000 -3.424 1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.333 -5.056 2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.720 -4.031 0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.597 -1.414 2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.298 -2.029 1.285 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.051 -1.608 2.979 1.00 0.00 H new ATOM 547 N LYS A 35 0.171 -6.210 4.176 1.00 0.00 N ATOM 548 CA LYS A 35 0.450 -7.671 4.453 1.00 0.00 C ATOM 549 C LYS A 35 -0.597 -8.549 3.748 1.00 0.00 C ATOM 550 O LYS A 35 -0.269 -9.577 3.187 1.00 0.00 O ATOM 551 CB LYS A 35 0.359 -7.861 5.975 1.00 0.00 C ATOM 552 CG LYS A 35 0.751 -9.296 6.334 1.00 0.00 C ATOM 553 CD LYS A 35 0.792 -9.447 7.857 1.00 0.00 C ATOM 554 CE LYS A 35 0.937 -10.927 8.219 1.00 0.00 C ATOM 555 NZ LYS A 35 2.329 -11.283 7.827 1.00 0.00 N ATOM 0 H LYS A 35 0.105 -5.614 5.001 1.00 0.00 H new ATOM 0 HA LYS A 35 1.433 -7.959 4.082 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.018 -7.155 6.480 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.654 -7.653 6.318 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.034 -9.998 5.907 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.725 -9.536 5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.626 -8.878 8.267 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.118 -9.041 8.298 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.772 -11.091 9.284 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.208 -11.537 7.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.604 -12.172 8.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.379 -11.402 6.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.977 -10.524 8.120 1.00 0.00 H new ATOM 569 N ASP A 36 -1.852 -8.143 3.755 1.00 0.00 N ATOM 570 CA ASP A 36 -2.904 -8.967 3.057 1.00 0.00 C ATOM 571 C ASP A 36 -2.540 -9.142 1.569 1.00 0.00 C ATOM 572 O ASP A 36 -2.826 -10.170 0.983 1.00 0.00 O ATOM 573 CB ASP A 36 -4.230 -8.200 3.187 1.00 0.00 C ATOM 574 CG ASP A 36 -5.364 -9.037 2.591 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.097 -9.637 3.359 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.480 -9.063 1.377 1.00 0.00 O ATOM 0 H ASP A 36 -2.190 -7.292 4.205 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.980 -9.959 3.502 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.436 -7.983 4.235 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.161 -7.242 2.671 1.00 0.00 H new ATOM 581 N TYR A 37 -1.910 -8.156 0.951 1.00 0.00 N ATOM 582 CA TYR A 37 -1.543 -8.311 -0.503 1.00 0.00 C ATOM 583 C TYR A 37 -0.534 -9.458 -0.670 1.00 0.00 C ATOM 584 O TYR A 37 -0.746 -10.358 -1.461 1.00 0.00 O ATOM 585 CB TYR A 37 -0.914 -6.982 -0.950 1.00 0.00 C ATOM 586 CG TYR A 37 -0.624 -7.035 -2.431 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.520 -6.462 -3.342 1.00 0.00 C ATOM 588 CD2 TYR A 37 0.539 -7.661 -2.894 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.252 -6.512 -4.715 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.807 -7.712 -4.267 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.088 -7.139 -5.177 1.00 0.00 C ATOM 592 OH TYR A 37 0.176 -7.189 -6.531 1.00 0.00 O ATOM 0 H TYR A 37 -1.640 -7.271 1.380 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.420 -8.547 -1.106 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.590 -6.155 -0.730 1.00 0.00 H new ATOM 0 HB3 TYR A 37 0.006 -6.798 -0.395 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.419 -5.981 -2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.230 -8.105 -2.192 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.942 -6.068 -5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.705 -8.194 -4.624 1.00 0.00 H new ATOM 0 HH TYR A 37 1.023 -7.658 -6.682 1.00 0.00 H new ATOM 602 N TYR A 38 0.560 -9.443 0.071 1.00 0.00 N ATOM 603 CA TYR A 38 1.562 -10.552 -0.061 1.00 0.00 C ATOM 604 C TYR A 38 1.407 -11.580 1.080 1.00 0.00 C ATOM 605 O TYR A 38 2.373 -12.175 1.510 1.00 0.00 O ATOM 606 CB TYR A 38 2.961 -9.893 -0.059 1.00 0.00 C ATOM 607 CG TYR A 38 3.283 -9.231 1.272 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.859 -9.976 2.312 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.023 -7.866 1.457 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.169 -9.356 3.528 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.331 -7.251 2.674 1.00 0.00 C ATOM 612 CZ TYR A 38 3.903 -7.995 3.711 1.00 0.00 C ATOM 613 OH TYR A 38 4.209 -7.386 4.911 1.00 0.00 O ATOM 0 H TYR A 38 0.796 -8.720 0.751 1.00 0.00 H new ATOM 0 HA TYR A 38 1.410 -11.109 -0.985 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.716 -10.647 -0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.011 -9.149 -0.854 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.063 -11.028 2.174 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.584 -7.288 0.657 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.615 -9.930 4.327 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.127 -6.200 2.814 1.00 0.00 H new ATOM 0 HH TYR A 38 3.600 -7.710 5.607 1.00 0.00 H new ATOM 623 N GLN A 39 0.198 -11.820 1.556 1.00 0.00 N ATOM 624 CA GLN A 39 0.021 -12.835 2.656 1.00 0.00 C ATOM 625 C GLN A 39 -0.009 -14.254 2.068 1.00 0.00 C ATOM 626 O GLN A 39 0.538 -15.176 2.643 1.00 0.00 O ATOM 627 CB GLN A 39 -1.317 -12.513 3.341 1.00 0.00 C ATOM 628 CG GLN A 39 -1.526 -13.458 4.526 1.00 0.00 C ATOM 629 CD GLN A 39 -2.486 -12.812 5.533 1.00 0.00 C ATOM 630 OE1 GLN A 39 -2.177 -12.723 6.705 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.645 -12.352 5.130 1.00 0.00 N ATOM 0 H GLN A 39 -0.658 -11.366 1.237 1.00 0.00 H new ATOM 0 HA GLN A 39 0.845 -12.792 3.368 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.323 -11.478 3.683 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.136 -12.618 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.931 -14.409 4.179 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.571 -13.674 5.005 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.909 -12.424 4.147 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.283 -11.921 5.799 1.00 0.00 H new ATOM 640 N LYS A 40 -0.637 -14.438 0.926 1.00 0.00 N ATOM 641 CA LYS A 40 -0.690 -15.802 0.310 1.00 0.00 C ATOM 642 C LYS A 40 0.025 -15.837 -1.058 1.00 0.00 C ATOM 643 O LYS A 40 -0.239 -16.712 -1.862 1.00 0.00 O ATOM 644 CB LYS A 40 -2.176 -16.079 0.122 1.00 0.00 C ATOM 645 CG LYS A 40 -2.777 -16.583 1.436 1.00 0.00 C ATOM 646 CD LYS A 40 -4.256 -16.912 1.229 1.00 0.00 C ATOM 647 CE LYS A 40 -4.402 -18.384 0.837 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.835 -18.708 1.085 1.00 0.00 N ATOM 0 H LYS A 40 -1.112 -13.705 0.399 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.191 -16.541 0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.687 -15.171 -0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.321 -16.821 -0.664 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.241 -17.469 1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.667 -15.826 2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.815 -16.711 2.143 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.676 -16.274 0.451 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.137 -18.542 -0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.745 -19.018 1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.014 -19.703 0.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.057 -18.554 2.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.436 -18.093 0.500 1.00 0.00 H new ATOM 662 N TRP A 41 0.918 -14.908 -1.339 1.00 0.00 N ATOM 663 CA TRP A 41 1.624 -14.931 -2.673 1.00 0.00 C ATOM 664 C TRP A 41 2.397 -16.249 -2.837 1.00 0.00 C ATOM 665 O TRP A 41 2.416 -16.828 -3.908 1.00 0.00 O ATOM 666 CB TRP A 41 2.597 -13.734 -2.684 1.00 0.00 C ATOM 667 CG TRP A 41 3.249 -13.589 -4.031 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.702 -13.949 -5.220 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.562 -13.036 -4.341 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.599 -13.658 -6.232 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.759 -13.093 -5.742 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.592 -12.499 -3.549 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.935 -12.633 -6.335 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.778 -12.034 -4.142 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.948 -12.102 -5.532 1.00 0.00 C ATOM 0 H TRP A 41 1.186 -14.147 -0.715 1.00 0.00 H new ATOM 0 HA TRP A 41 0.912 -14.860 -3.496 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.059 -12.820 -2.435 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.360 -13.873 -1.918 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.726 -14.391 -5.354 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.424 -13.839 -7.220 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.471 -12.443 -2.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 6.062 -12.687 -7.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.562 -11.622 -3.524 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.862 -11.744 -5.982 1.00 0.00 H new ATOM 686 N MET A 42 3.032 -16.734 -1.788 1.00 0.00 N ATOM 687 CA MET A 42 3.794 -18.018 -1.902 1.00 0.00 C ATOM 688 C MET A 42 3.804 -18.763 -0.555 1.00 0.00 C ATOM 689 O MET A 42 4.796 -19.363 -0.186 1.00 0.00 O ATOM 690 CB MET A 42 5.214 -17.604 -2.299 1.00 0.00 C ATOM 691 CG MET A 42 5.441 -17.892 -3.786 1.00 0.00 C ATOM 692 SD MET A 42 6.969 -17.089 -4.329 1.00 0.00 S ATOM 693 CE MET A 42 6.253 -15.469 -4.700 1.00 0.00 C ATOM 0 H MET A 42 3.053 -16.297 -0.867 1.00 0.00 H new ATOM 0 HA MET A 42 3.347 -18.695 -2.630 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.363 -16.543 -2.098 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.943 -18.148 -1.698 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.503 -18.967 -3.954 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.597 -17.526 -4.371 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.044 -14.720 -4.729 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.752 -15.506 -5.667 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.531 -15.205 -3.927 1.00 0.00 H new ATOM 703 N GLU A 43 2.711 -18.735 0.186 1.00 0.00 N ATOM 704 CA GLU A 43 2.665 -19.446 1.508 1.00 0.00 C ATOM 705 C GLU A 43 3.869 -19.056 2.386 1.00 0.00 C ATOM 706 O GLU A 43 4.421 -19.888 3.083 1.00 0.00 O ATOM 707 CB GLU A 43 2.714 -20.937 1.162 1.00 0.00 C ATOM 708 CG GLU A 43 1.868 -21.722 2.168 1.00 0.00 C ATOM 709 CD GLU A 43 2.750 -22.179 3.331 1.00 0.00 C ATOM 710 OE1 GLU A 43 3.378 -23.217 3.200 1.00 0.00 O ATOM 711 OE2 GLU A 43 2.784 -21.484 4.332 1.00 0.00 O ATOM 0 H GLU A 43 1.851 -18.250 -0.071 1.00 0.00 H new ATOM 0 HA GLU A 43 1.772 -19.185 2.075 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.340 -21.099 0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.744 -21.292 1.181 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.054 -21.099 2.538 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.413 -22.585 1.682 1.00 0.00 H new ATOM 718 N GLU A 44 4.281 -17.805 2.359 1.00 0.00 N ATOM 719 CA GLU A 44 5.447 -17.383 3.194 1.00 0.00 C ATOM 720 C GLU A 44 5.259 -15.939 3.687 1.00 0.00 C ATOM 721 O GLU A 44 4.213 -15.349 3.494 1.00 0.00 O ATOM 722 CB GLU A 44 6.656 -17.477 2.260 1.00 0.00 C ATOM 723 CG GLU A 44 7.373 -18.812 2.480 1.00 0.00 C ATOM 724 CD GLU A 44 8.859 -18.651 2.161 1.00 0.00 C ATOM 725 OE1 GLU A 44 9.397 -19.514 1.487 1.00 0.00 O ATOM 726 OE2 GLU A 44 9.436 -17.667 2.595 1.00 0.00 O ATOM 0 H GLU A 44 3.860 -17.066 1.797 1.00 0.00 H new ATOM 0 HA GLU A 44 5.565 -18.006 4.081 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.334 -17.393 1.222 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.340 -16.650 2.450 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.245 -19.140 3.512 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.935 -19.581 1.844 1.00 0.00 H new ATOM 733 N GLN A 45 6.262 -15.363 4.320 1.00 0.00 N ATOM 734 CA GLN A 45 6.126 -13.959 4.815 1.00 0.00 C ATOM 735 C GLN A 45 7.083 -13.033 4.048 1.00 0.00 C ATOM 736 O GLN A 45 8.274 -13.277 3.995 1.00 0.00 O ATOM 737 CB GLN A 45 6.508 -14.016 6.296 1.00 0.00 C ATOM 738 CG GLN A 45 5.305 -14.487 7.116 1.00 0.00 C ATOM 739 CD GLN A 45 5.781 -14.971 8.491 1.00 0.00 C ATOM 740 OE1 GLN A 45 6.723 -15.733 8.582 1.00 0.00 O ATOM 741 NE2 GLN A 45 5.169 -14.563 9.576 1.00 0.00 N ATOM 0 H GLN A 45 7.161 -15.806 4.511 1.00 0.00 H new ATOM 0 HA GLN A 45 5.119 -13.568 4.671 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.348 -14.696 6.440 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.831 -13.033 6.637 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.590 -13.673 7.233 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.788 -15.292 6.594 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.378 -13.923 9.505 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.484 -14.885 10.491 1.00 0.00 H new ATOM 750 N ALA A 46 6.575 -11.974 3.448 1.00 0.00 N ATOM 751 CA ALA A 46 7.464 -11.046 2.687 1.00 0.00 C ATOM 752 C ALA A 46 7.314 -9.611 3.215 1.00 0.00 C ATOM 753 O ALA A 46 6.681 -8.781 2.587 1.00 0.00 O ATOM 754 CB ALA A 46 6.985 -11.141 1.237 1.00 0.00 C ATOM 0 H ALA A 46 5.587 -11.719 3.456 1.00 0.00 H new ATOM 0 HA ALA A 46 8.517 -11.308 2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.590 -10.486 0.610 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.083 -12.169 0.888 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.940 -10.836 1.178 1.00 0.00 H new ATOM 760 N GLN A 47 7.897 -9.304 4.358 1.00 0.00 N ATOM 761 CA GLN A 47 7.783 -7.912 4.899 1.00 0.00 C ATOM 762 C GLN A 47 9.119 -7.164 4.740 1.00 0.00 C ATOM 763 O GLN A 47 9.491 -6.372 5.585 1.00 0.00 O ATOM 764 CB GLN A 47 7.426 -8.074 6.381 1.00 0.00 C ATOM 765 CG GLN A 47 6.327 -7.074 6.758 1.00 0.00 C ATOM 766 CD GLN A 47 6.569 -6.554 8.180 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.696 -6.306 8.561 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.555 -6.374 8.992 1.00 0.00 N ATOM 0 H GLN A 47 8.439 -9.952 4.930 1.00 0.00 H new ATOM 0 HA GLN A 47 7.030 -7.330 4.367 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.087 -9.092 6.575 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.309 -7.909 6.998 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.320 -6.243 6.053 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.350 -7.552 6.697 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.607 -6.580 8.678 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.714 -6.027 9.938 1.00 0.00 H new ATOM 777 N SER A 48 9.839 -7.400 3.660 1.00 0.00 N ATOM 778 CA SER A 48 11.140 -6.689 3.453 1.00 0.00 C ATOM 779 C SER A 48 11.022 -5.739 2.250 1.00 0.00 C ATOM 780 O SER A 48 11.279 -4.555 2.367 1.00 0.00 O ATOM 781 CB SER A 48 12.161 -7.791 3.171 1.00 0.00 C ATOM 782 OG SER A 48 13.210 -7.266 2.368 1.00 0.00 O ATOM 0 H SER A 48 9.579 -8.052 2.920 1.00 0.00 H new ATOM 0 HA SER A 48 11.429 -6.088 4.315 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.563 -8.178 4.107 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.680 -8.626 2.661 1.00 0.00 H new ATOM 0 HG SER A 48 13.867 -7.970 2.187 1.00 0.00 H new ATOM 788 N LEU A 49 10.628 -6.242 1.095 1.00 0.00 N ATOM 789 CA LEU A 49 10.490 -5.339 -0.106 1.00 0.00 C ATOM 790 C LEU A 49 9.466 -4.210 0.150 1.00 0.00 C ATOM 791 O LEU A 49 9.516 -3.184 -0.504 1.00 0.00 O ATOM 792 CB LEU A 49 10.032 -6.222 -1.287 1.00 0.00 C ATOM 793 CG LEU A 49 8.683 -6.894 -0.966 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.696 -6.648 -2.111 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.885 -8.406 -0.787 1.00 0.00 C ATOM 0 H LEU A 49 10.399 -7.223 0.932 1.00 0.00 H new ATOM 0 HA LEU A 49 11.443 -4.856 -0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.938 -5.615 -2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.784 -6.983 -1.493 1.00 0.00 H new ATOM 0 HG LEU A 49 8.285 -6.468 -0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.744 -7.125 -1.879 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.544 -5.576 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.097 -7.068 -3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.928 -8.877 -0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.289 -8.830 -1.706 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.581 -8.586 0.032 1.00 0.00 H new ATOM 807 N ILE A 50 8.545 -4.367 1.089 1.00 0.00 N ATOM 808 CA ILE A 50 7.553 -3.260 1.346 1.00 0.00 C ATOM 809 C ILE A 50 8.283 -2.053 1.959 1.00 0.00 C ATOM 810 O ILE A 50 8.096 -0.930 1.532 1.00 0.00 O ATOM 811 CB ILE A 50 6.509 -3.824 2.335 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.768 -5.009 1.691 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.498 -2.733 2.715 1.00 0.00 C ATOM 814 CD1 ILE A 50 5.028 -4.557 0.425 1.00 0.00 C ATOM 0 H ILE A 50 8.440 -5.195 1.675 1.00 0.00 H new ATOM 0 HA ILE A 50 7.070 -2.928 0.427 1.00 0.00 H new ATOM 0 HB ILE A 50 7.024 -4.163 3.234 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.478 -5.798 1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.059 -5.432 2.402 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.767 -3.142 3.412 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.021 -1.900 3.184 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.987 -2.382 1.818 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.510 -5.408 -0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.303 -3.785 0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.745 -4.156 -0.292 1.00 0.00 H new ATOM 826 N ASP A 51 9.119 -2.274 2.957 1.00 0.00 N ATOM 827 CA ASP A 51 9.857 -1.117 3.586 1.00 0.00 C ATOM 828 C ASP A 51 10.682 -0.364 2.526 1.00 0.00 C ATOM 829 O ASP A 51 10.792 0.848 2.574 1.00 0.00 O ATOM 830 CB ASP A 51 10.794 -1.715 4.650 1.00 0.00 C ATOM 831 CG ASP A 51 11.026 -0.691 5.762 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.555 0.367 5.463 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.672 -0.982 6.892 1.00 0.00 O ATOM 0 H ASP A 51 9.320 -3.190 3.358 1.00 0.00 H new ATOM 0 HA ASP A 51 9.158 -0.407 4.027 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.358 -2.624 5.064 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.744 -1.996 4.196 1.00 0.00 H new ATOM 838 N LYS A 52 11.261 -1.062 1.567 1.00 0.00 N ATOM 839 CA LYS A 52 12.073 -0.354 0.513 1.00 0.00 C ATOM 840 C LYS A 52 11.151 0.319 -0.522 1.00 0.00 C ATOM 841 O LYS A 52 11.467 1.379 -1.031 1.00 0.00 O ATOM 842 CB LYS A 52 12.940 -1.426 -0.167 1.00 0.00 C ATOM 843 CG LYS A 52 14.304 -0.829 -0.523 1.00 0.00 C ATOM 844 CD LYS A 52 14.275 -0.315 -1.964 1.00 0.00 C ATOM 845 CE LYS A 52 15.703 -0.249 -2.511 1.00 0.00 C ATOM 846 NZ LYS A 52 15.614 0.622 -3.715 1.00 0.00 N ATOM 0 H LYS A 52 11.208 -2.076 1.469 1.00 0.00 H new ATOM 0 HA LYS A 52 12.687 0.429 0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 52 13.067 -2.281 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.445 -1.792 -1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.546 -0.015 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 52 15.083 -1.582 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.667 -0.973 -2.584 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.814 0.672 -2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.390 0.166 -1.773 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.074 -1.241 -2.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.556 0.715 -4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.959 0.198 -4.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.265 1.562 -3.438 1.00 0.00 H new ATOM 860 N THR A 53 10.018 -0.278 -0.841 1.00 0.00 N ATOM 861 CA THR A 53 9.100 0.361 -1.850 1.00 0.00 C ATOM 862 C THR A 53 8.228 1.434 -1.173 1.00 0.00 C ATOM 863 O THR A 53 7.973 2.475 -1.748 1.00 0.00 O ATOM 864 CB THR A 53 8.219 -0.765 -2.413 1.00 0.00 C ATOM 865 OG1 THR A 53 9.048 -1.805 -2.913 1.00 0.00 O ATOM 866 CG2 THR A 53 7.347 -0.218 -3.543 1.00 0.00 C ATOM 0 H THR A 53 9.694 -1.164 -0.454 1.00 0.00 H new ATOM 0 HA THR A 53 9.665 0.851 -2.642 1.00 0.00 H new ATOM 0 HB THR A 53 7.579 -1.156 -1.622 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.311 -2.396 -2.177 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.723 -1.018 -3.941 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.712 0.580 -3.159 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.983 0.174 -4.336 1.00 0.00 H new ATOM 874 N THR A 54 7.767 1.195 0.041 1.00 0.00 N ATOM 875 CA THR A 54 6.909 2.229 0.731 1.00 0.00 C ATOM 876 C THR A 54 7.656 3.572 0.825 1.00 0.00 C ATOM 877 O THR A 54 7.060 4.623 0.677 1.00 0.00 O ATOM 878 CB THR A 54 6.612 1.692 2.141 1.00 0.00 C ATOM 879 OG1 THR A 54 7.800 1.145 2.697 1.00 0.00 O ATOM 880 CG2 THR A 54 5.535 0.606 2.065 1.00 0.00 C ATOM 0 H THR A 54 7.943 0.345 0.577 1.00 0.00 H new ATOM 0 HA THR A 54 5.989 2.402 0.173 1.00 0.00 H new ATOM 0 HB THR A 54 6.255 2.507 2.771 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.868 0.197 2.457 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.328 0.228 3.066 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.624 1.027 1.640 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.886 -0.211 1.435 1.00 0.00 H new ATOM 888 N ALA A 55 8.955 3.552 1.060 1.00 0.00 N ATOM 889 CA ALA A 55 9.715 4.851 1.149 1.00 0.00 C ATOM 890 C ALA A 55 10.018 5.378 -0.262 1.00 0.00 C ATOM 891 O ALA A 55 9.936 6.566 -0.511 1.00 0.00 O ATOM 892 CB ALA A 55 11.022 4.546 1.898 1.00 0.00 C ATOM 0 H ALA A 55 9.513 2.709 1.192 1.00 0.00 H new ATOM 0 HA ALA A 55 9.137 5.614 1.670 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.611 5.459 1.989 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.791 4.163 2.892 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.593 3.800 1.345 1.00 0.00 H new ATOM 898 N ALA A 56 10.365 4.509 -1.194 1.00 0.00 N ATOM 899 CA ALA A 56 10.667 4.989 -2.595 1.00 0.00 C ATOM 900 C ALA A 56 9.484 5.801 -3.156 1.00 0.00 C ATOM 901 O ALA A 56 9.681 6.765 -3.873 1.00 0.00 O ATOM 902 CB ALA A 56 10.889 3.733 -3.453 1.00 0.00 C ATOM 0 H ALA A 56 10.452 3.503 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 56 11.544 5.636 -2.600 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.111 4.028 -4.479 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.725 3.160 -3.051 1.00 0.00 H new ATOM 0 HB3 ALA A 56 9.988 3.119 -3.439 1.00 0.00 H new ATOM 908 N PHE A 57 8.259 5.427 -2.838 1.00 0.00 N ATOM 909 CA PHE A 57 7.081 6.199 -3.366 1.00 0.00 C ATOM 910 C PHE A 57 6.686 7.307 -2.377 1.00 0.00 C ATOM 911 O PHE A 57 6.355 8.407 -2.780 1.00 0.00 O ATOM 912 CB PHE A 57 5.939 5.185 -3.518 1.00 0.00 C ATOM 913 CG PHE A 57 6.138 4.389 -4.785 1.00 0.00 C ATOM 914 CD1 PHE A 57 6.360 3.009 -4.718 1.00 0.00 C ATOM 915 CD2 PHE A 57 6.101 5.033 -6.028 1.00 0.00 C ATOM 916 CE1 PHE A 57 6.546 2.271 -5.893 1.00 0.00 C ATOM 917 CE2 PHE A 57 6.286 4.295 -7.203 1.00 0.00 C ATOM 918 CZ PHE A 57 6.508 2.914 -7.136 1.00 0.00 C ATOM 0 H PHE A 57 8.027 4.631 -2.244 1.00 0.00 H new ATOM 0 HA PHE A 57 7.312 6.680 -4.316 1.00 0.00 H new ATOM 0 HB2 PHE A 57 5.914 4.517 -2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 57 4.980 5.703 -3.548 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.388 2.513 -3.759 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.930 6.098 -6.080 1.00 0.00 H new ATOM 0 HE1 PHE A 57 6.719 1.206 -5.841 1.00 0.00 H new ATOM 0 HE2 PHE A 57 6.257 4.791 -8.162 1.00 0.00 H new ATOM 0 HZ PHE A 57 6.650 2.345 -8.043 1.00 0.00 H new ATOM 928 N GLN A 58 6.715 7.033 -1.087 1.00 0.00 N ATOM 929 CA GLN A 58 6.331 8.098 -0.089 1.00 0.00 C ATOM 930 C GLN A 58 7.257 9.316 -0.235 1.00 0.00 C ATOM 931 O GLN A 58 6.800 10.420 -0.462 1.00 0.00 O ATOM 932 CB GLN A 58 6.496 7.478 1.308 1.00 0.00 C ATOM 933 CG GLN A 58 5.209 6.752 1.701 1.00 0.00 C ATOM 934 CD GLN A 58 5.154 6.597 3.225 1.00 0.00 C ATOM 935 OE1 GLN A 58 5.403 5.527 3.743 1.00 0.00 O ATOM 936 NE2 GLN A 58 4.839 7.624 3.978 1.00 0.00 N ATOM 0 H GLN A 58 6.983 6.134 -0.686 1.00 0.00 H new ATOM 0 HA GLN A 58 5.307 8.434 -0.251 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.334 6.781 1.311 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.725 8.255 2.037 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.342 7.311 1.350 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.171 5.773 1.224 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.629 8.525 3.549 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.804 7.521 4.992 1.00 0.00 H new ATOM 945 N GLN A 59 8.555 9.127 -0.106 1.00 0.00 N ATOM 946 CA GLN A 59 9.497 10.280 -0.237 1.00 0.00 C ATOM 947 C GLN A 59 10.763 9.850 -0.995 1.00 0.00 C ATOM 948 O GLN A 59 11.078 10.396 -2.036 1.00 0.00 O ATOM 949 CB GLN A 59 9.839 10.674 1.201 1.00 0.00 C ATOM 950 CG GLN A 59 9.906 12.198 1.316 1.00 0.00 C ATOM 951 CD GLN A 59 10.085 12.592 2.786 1.00 0.00 C ATOM 952 OE1 GLN A 59 11.014 12.149 3.432 1.00 0.00 O ATOM 953 NE2 GLN A 59 9.234 13.415 3.352 1.00 0.00 N ATOM 0 H GLN A 59 8.995 8.227 0.083 1.00 0.00 H new ATOM 0 HA GLN A 59 9.062 11.109 -0.795 1.00 0.00 H new ATOM 0 HB2 GLN A 59 9.087 10.281 1.885 1.00 0.00 H new ATOM 0 HB3 GLN A 59 10.794 10.235 1.491 1.00 0.00 H new ATOM 0 HG2 GLN A 59 10.735 12.582 0.722 1.00 0.00 H new ATOM 0 HG3 GLN A 59 8.995 12.644 0.917 1.00 0.00 H new ATOM 0 HE21 GLN A 59 8.452 13.790 2.814 1.00 0.00 H new ATOM 0 HE22 GLN A 59 9.354 13.680 4.330 1.00 0.00 H new ATOM 962 N GLY A 60 11.493 8.877 -0.487 1.00 0.00 N ATOM 963 CA GLY A 60 12.731 8.425 -1.187 1.00 0.00 C ATOM 964 C GLY A 60 13.943 9.184 -0.627 1.00 0.00 C ATOM 965 O GLY A 60 14.807 9.608 -1.371 1.00 0.00 O ATOM 0 H GLY A 60 11.280 8.382 0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.867 7.352 -1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.641 8.603 -2.259 1.00 0.00 H new ATOM 969 N LYS A 61 14.017 9.362 0.677 1.00 0.00 N ATOM 970 CA LYS A 61 15.177 10.094 1.269 1.00 0.00 C ATOM 971 C LYS A 61 15.612 9.427 2.576 1.00 0.00 C ATOM 972 O LYS A 61 16.622 9.840 3.122 1.00 0.00 O ATOM 973 CB LYS A 61 14.660 11.509 1.534 1.00 0.00 C ATOM 974 CG LYS A 61 15.809 12.387 2.037 1.00 0.00 C ATOM 975 CD LYS A 61 15.604 13.827 1.557 1.00 0.00 C ATOM 976 CE LYS A 61 16.425 14.068 0.288 1.00 0.00 C ATOM 977 NZ LYS A 61 15.641 13.428 -0.806 1.00 0.00 N ATOM 978 OXT LYS A 61 14.926 8.515 3.010 1.00 0.00 O ATOM 0 H LYS A 61 13.325 9.031 1.349 1.00 0.00 H new ATOM 0 HA LYS A 61 16.045 10.095 0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 61 14.239 11.931 0.621 1.00 0.00 H new ATOM 0 HB3 LYS A 61 13.859 11.482 2.272 1.00 0.00 H new ATOM 0 HG2 LYS A 61 15.852 12.359 3.126 1.00 0.00 H new ATOM 0 HG3 LYS A 61 16.761 12.003 1.670 1.00 0.00 H new ATOM 0 HD2 LYS A 61 14.548 14.008 1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 61 15.906 14.527 2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 61 16.563 15.133 0.104 1.00 0.00 H new ATOM 0 HE3 LYS A 61 17.419 13.628 0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 15.971 13.786 -1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 15.771 12.397 -0.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 14.633 13.654 -0.689 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.627 2.226 -0.168 1.00 0.00 ZN