USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 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 -132:sc= 0 (180deg=-0.198) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -116:sc= -0.0848 (180deg=-0.451) 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= -0.072 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= -2.05 X(o=-2.1,f=-1.7) USER MOD Single : A 17 SER OG : rot 180:sc= -1.45! 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 70:sc= 1.21 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 74:sc= 0.728 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.067 K(o=-0.067,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 165:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -134:sc= -5.16! (180deg=-7.82!) USER MOD Single : A 45 GLN : amide:sc= -0.21 K(o=-0.21,f=-2.2!) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) 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 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -110:sc= -1.1! 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=-0.049) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.352 12.725 -14.990 1.00 0.00 N ATOM 2 CA MET A 1 -1.186 11.513 -14.748 1.00 0.00 C ATOM 3 C MET A 1 -2.185 11.773 -13.610 1.00 0.00 C ATOM 4 O MET A 1 -1.846 11.616 -12.454 1.00 0.00 O ATOM 5 CB MET A 1 -0.191 10.422 -14.350 1.00 0.00 C ATOM 6 CG MET A 1 -0.898 9.065 -14.344 1.00 0.00 C ATOM 7 SD MET A 1 -1.148 8.508 -16.048 1.00 0.00 S ATOM 8 CE MET A 1 0.514 7.845 -16.315 1.00 0.00 C ATOM 0 H1 MET A 1 0.319 12.536 -15.762 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.966 13.522 -15.253 1.00 0.00 H new ATOM 0 H3 MET A 1 0.173 12.963 -14.125 1.00 0.00 H new ATOM 0 HA MET A 1 -1.771 11.232 -15.624 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.645 10.405 -15.049 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.222 10.633 -13.364 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.303 8.335 -13.795 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.857 9.145 -13.832 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.904 8.211 -17.265 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.169 8.167 -15.505 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.472 6.756 -16.336 1.00 0.00 H new ATOM 20 N PRO A 2 -3.390 12.164 -13.965 1.00 0.00 N ATOM 21 CA PRO A 2 -4.422 12.439 -12.935 1.00 0.00 C ATOM 22 C PRO A 2 -4.927 11.124 -12.320 1.00 0.00 C ATOM 23 O PRO A 2 -4.683 10.060 -12.850 1.00 0.00 O ATOM 24 CB PRO A 2 -5.536 13.136 -13.714 1.00 0.00 C ATOM 25 CG PRO A 2 -5.369 12.673 -15.126 1.00 0.00 C ATOM 26 CD PRO A 2 -3.904 12.386 -15.328 1.00 0.00 C ATOM 0 HA PRO A 2 -4.049 13.041 -12.107 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.518 12.867 -13.324 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.450 14.220 -13.641 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.966 11.780 -15.312 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.712 13.436 -15.825 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.753 11.510 -15.959 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.398 13.220 -15.814 1.00 0.00 H new ATOM 34 N LYS A 3 -5.639 11.188 -11.206 1.00 0.00 N ATOM 35 CA LYS A 3 -6.167 9.942 -10.548 1.00 0.00 C ATOM 36 C LYS A 3 -5.010 9.011 -10.133 1.00 0.00 C ATOM 37 O LYS A 3 -4.215 8.593 -10.954 1.00 0.00 O ATOM 38 CB LYS A 3 -7.078 9.255 -11.583 1.00 0.00 C ATOM 39 CG LYS A 3 -8.546 9.486 -11.209 1.00 0.00 C ATOM 40 CD LYS A 3 -9.371 8.252 -11.582 1.00 0.00 C ATOM 41 CE LYS A 3 -9.909 8.407 -13.006 1.00 0.00 C ATOM 42 NZ LYS A 3 -8.846 7.838 -13.881 1.00 0.00 N ATOM 0 H LYS A 3 -5.876 12.056 -10.726 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.719 10.182 -9.639 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.879 9.652 -12.578 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.865 8.187 -11.618 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.633 9.685 -10.141 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.930 10.364 -11.729 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.756 7.355 -11.510 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.197 8.129 -10.882 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.852 7.875 -13.132 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.099 9.453 -13.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.458 8.588 -14.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.086 7.442 -13.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.251 7.086 -14.475 1.00 0.00 H new ATOM 56 N PHE A 4 -4.913 8.675 -8.861 1.00 0.00 N ATOM 57 CA PHE A 4 -3.809 7.768 -8.404 1.00 0.00 C ATOM 58 C PHE A 4 -4.363 6.359 -8.132 1.00 0.00 C ATOM 59 O PHE A 4 -5.539 6.196 -7.877 1.00 0.00 O ATOM 60 CB PHE A 4 -3.270 8.403 -7.113 1.00 0.00 C ATOM 61 CG PHE A 4 -2.152 7.556 -6.548 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.985 7.344 -7.292 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.285 6.984 -5.277 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.048 6.560 -6.764 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.253 6.201 -4.750 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.086 5.988 -5.493 1.00 0.00 C ATOM 0 H PHE A 4 -5.548 8.989 -8.127 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.025 7.661 -9.154 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.907 9.410 -7.317 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.072 8.496 -6.381 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.882 7.785 -8.272 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.185 7.148 -4.703 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.949 6.396 -7.337 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.356 5.760 -3.769 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.711 5.383 -5.086 1.00 0.00 H new ATOM 76 N TYR A 5 -3.529 5.339 -8.186 1.00 0.00 N ATOM 77 CA TYR A 5 -4.025 3.951 -7.934 1.00 0.00 C ATOM 78 C TYR A 5 -3.170 3.263 -6.854 1.00 0.00 C ATOM 79 O TYR A 5 -1.958 3.365 -6.864 1.00 0.00 O ATOM 80 CB TYR A 5 -3.876 3.233 -9.279 1.00 0.00 C ATOM 81 CG TYR A 5 -4.351 1.801 -9.155 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.446 0.793 -8.798 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.692 1.483 -9.396 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.883 -0.531 -8.683 1.00 0.00 C ATOM 85 CE2 TYR A 5 -6.129 0.158 -9.281 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.225 -0.849 -8.924 1.00 0.00 C ATOM 87 OH TYR A 5 -5.656 -2.155 -8.810 1.00 0.00 O ATOM 0 H TYR A 5 -2.533 5.413 -8.393 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.054 3.938 -7.573 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.454 3.752 -10.044 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.834 3.253 -9.598 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.411 1.038 -8.612 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.390 2.260 -9.671 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.185 -1.308 -8.408 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.164 -0.087 -9.468 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.614 -2.202 -9.010 1.00 0.00 H new ATOM 97 N CYS A 6 -3.790 2.554 -5.931 1.00 0.00 N ATOM 98 CA CYS A 6 -3.001 1.856 -4.868 1.00 0.00 C ATOM 99 C CYS A 6 -3.143 0.333 -5.020 1.00 0.00 C ATOM 100 O CYS A 6 -4.115 -0.245 -4.568 1.00 0.00 O ATOM 101 CB CYS A 6 -3.606 2.315 -3.538 1.00 0.00 C ATOM 102 SG CYS A 6 -2.588 1.694 -2.173 1.00 0.00 S ATOM 0 H CYS A 6 -4.801 2.432 -5.872 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.939 2.091 -4.930 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.656 3.403 -3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.627 1.946 -3.443 1.00 0.00 H new ATOM 107 N ASP A 7 -2.187 -0.329 -5.647 1.00 0.00 N ATOM 108 CA ASP A 7 -2.299 -1.829 -5.810 1.00 0.00 C ATOM 109 C ASP A 7 -2.502 -2.502 -4.438 1.00 0.00 C ATOM 110 O ASP A 7 -3.239 -3.465 -4.326 1.00 0.00 O ATOM 111 CB ASP A 7 -0.984 -2.308 -6.454 1.00 0.00 C ATOM 112 CG ASP A 7 0.205 -1.924 -5.570 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.549 -0.754 -5.549 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.750 -2.808 -4.928 1.00 0.00 O ATOM 0 H ASP A 7 -1.349 0.093 -6.047 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.154 -2.091 -6.433 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.010 -3.389 -6.592 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.871 -1.863 -7.443 1.00 0.00 H new ATOM 119 N TYR A 8 -1.875 -1.999 -3.390 1.00 0.00 N ATOM 120 CA TYR A 8 -2.072 -2.626 -2.033 1.00 0.00 C ATOM 121 C TYR A 8 -3.558 -2.563 -1.631 1.00 0.00 C ATOM 122 O TYR A 8 -4.054 -3.445 -0.956 1.00 0.00 O ATOM 123 CB TYR A 8 -1.226 -1.815 -1.039 1.00 0.00 C ATOM 124 CG TYR A 8 0.240 -1.978 -1.368 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.912 -3.150 -1.005 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.926 -0.956 -2.035 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.270 -3.301 -1.308 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.284 -1.106 -2.339 1.00 0.00 C ATOM 129 CZ TYR A 8 2.956 -2.279 -1.975 1.00 0.00 C ATOM 130 OH TYR A 8 4.296 -2.428 -2.273 1.00 0.00 O ATOM 0 H TYR A 8 -1.246 -1.196 -3.414 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.771 -3.673 -2.041 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.504 -0.762 -1.084 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.420 -2.153 -0.021 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.383 -3.939 -0.491 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.407 -0.051 -2.315 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.789 -4.206 -1.027 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.813 -0.318 -2.854 1.00 0.00 H new ATOM 0 HH TYR A 8 4.619 -1.628 -2.738 1.00 0.00 H new ATOM 140 N CYS A 9 -4.276 -1.530 -2.037 1.00 0.00 N ATOM 141 CA CYS A 9 -5.729 -1.434 -1.665 1.00 0.00 C ATOM 142 C CYS A 9 -6.651 -1.982 -2.780 1.00 0.00 C ATOM 143 O CYS A 9 -7.857 -1.991 -2.619 1.00 0.00 O ATOM 144 CB CYS A 9 -6.000 0.061 -1.450 1.00 0.00 C ATOM 145 SG CYS A 9 -5.358 0.564 0.163 1.00 0.00 S ATOM 0 H CYS A 9 -3.920 -0.760 -2.603 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.937 -2.031 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.527 0.645 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.070 0.259 -1.505 1.00 0.00 H new ATOM 150 N ASP A 10 -6.120 -2.434 -3.910 1.00 0.00 N ATOM 151 CA ASP A 10 -7.002 -2.964 -5.004 1.00 0.00 C ATOM 152 C ASP A 10 -8.099 -1.943 -5.357 1.00 0.00 C ATOM 153 O ASP A 10 -9.231 -2.309 -5.612 1.00 0.00 O ATOM 154 CB ASP A 10 -7.621 -4.246 -4.441 1.00 0.00 C ATOM 155 CG ASP A 10 -8.112 -5.126 -5.593 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.834 -6.313 -5.566 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.754 -4.596 -6.484 1.00 0.00 O ATOM 0 H ASP A 10 -5.121 -2.455 -4.113 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.442 -3.153 -5.920 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.885 -4.786 -3.845 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.451 -4.001 -3.778 1.00 0.00 H new ATOM 162 N THR A 11 -7.774 -0.666 -5.375 1.00 0.00 N ATOM 163 CA THR A 11 -8.802 0.368 -5.712 1.00 0.00 C ATOM 164 C THR A 11 -8.148 1.537 -6.465 1.00 0.00 C ATOM 165 O THR A 11 -6.938 1.600 -6.579 1.00 0.00 O ATOM 166 CB THR A 11 -9.364 0.833 -4.362 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.351 1.831 -4.584 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.242 1.410 -3.494 1.00 0.00 C ATOM 0 H THR A 11 -6.844 -0.301 -5.171 1.00 0.00 H new ATOM 0 HA THR A 11 -9.587 -0.024 -6.359 1.00 0.00 H new ATOM 0 HB THR A 11 -9.808 -0.019 -3.847 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.714 2.129 -3.724 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.653 1.737 -2.539 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.485 0.645 -3.321 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.788 2.260 -4.004 1.00 0.00 H new ATOM 176 N TYR A 12 -8.932 2.458 -6.981 1.00 0.00 N ATOM 177 CA TYR A 12 -8.336 3.607 -7.724 1.00 0.00 C ATOM 178 C TYR A 12 -8.727 4.933 -7.051 1.00 0.00 C ATOM 179 O TYR A 12 -9.899 5.231 -6.904 1.00 0.00 O ATOM 180 CB TYR A 12 -8.931 3.514 -9.129 1.00 0.00 C ATOM 181 CG TYR A 12 -7.982 4.106 -10.155 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.784 3.442 -11.372 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.299 5.306 -9.899 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.909 3.972 -12.329 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.424 5.832 -10.856 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.229 5.166 -12.070 1.00 0.00 C ATOM 187 OH TYR A 12 -5.367 5.689 -13.012 1.00 0.00 O ATOM 0 H TYR A 12 -9.950 2.460 -6.918 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.247 3.574 -7.741 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.135 2.472 -9.374 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.884 4.042 -9.161 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.307 2.519 -11.573 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.449 5.823 -8.963 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.760 3.458 -13.267 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.898 6.754 -10.657 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.979 6.522 -12.673 1.00 0.00 H new ATOM 197 N LEU A 13 -7.762 5.737 -6.647 1.00 0.00 N ATOM 198 CA LEU A 13 -8.110 7.049 -5.991 1.00 0.00 C ATOM 199 C LEU A 13 -8.678 8.020 -7.037 1.00 0.00 C ATOM 200 O LEU A 13 -8.640 7.746 -8.222 1.00 0.00 O ATOM 201 CB LEU A 13 -6.807 7.609 -5.397 1.00 0.00 C ATOM 202 CG LEU A 13 -6.446 6.829 -4.130 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.471 5.705 -4.481 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.789 7.774 -3.119 1.00 0.00 C ATOM 0 H LEU A 13 -6.764 5.546 -6.741 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.863 6.915 -5.215 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.000 7.532 -6.126 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.927 8.667 -5.164 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.351 6.403 -3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.215 5.150 -3.578 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.936 5.031 -5.201 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.566 6.131 -4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.532 7.219 -2.217 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.885 8.200 -3.553 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.483 8.576 -2.867 1.00 0.00 H new ATOM 216 N THR A 14 -9.209 9.149 -6.612 1.00 0.00 N ATOM 217 CA THR A 14 -9.781 10.122 -7.605 1.00 0.00 C ATOM 218 C THR A 14 -8.804 11.281 -7.899 1.00 0.00 C ATOM 219 O THR A 14 -8.813 11.826 -8.988 1.00 0.00 O ATOM 220 CB THR A 14 -11.097 10.642 -6.989 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.765 11.457 -7.942 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.828 11.465 -5.722 1.00 0.00 C ATOM 0 H THR A 14 -9.270 9.435 -5.635 1.00 0.00 H new ATOM 0 HA THR A 14 -9.958 9.636 -8.564 1.00 0.00 H new ATOM 0 HB THR A 14 -11.715 9.786 -6.718 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.603 11.790 -7.558 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.773 11.818 -5.310 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.321 10.843 -4.985 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.198 12.320 -5.970 1.00 0.00 H new ATOM 230 N HIS A 15 -7.965 11.671 -6.957 1.00 0.00 N ATOM 231 CA HIS A 15 -7.012 12.796 -7.226 1.00 0.00 C ATOM 232 C HIS A 15 -5.565 12.281 -7.237 1.00 0.00 C ATOM 233 O HIS A 15 -5.229 11.355 -6.523 1.00 0.00 O ATOM 234 CB HIS A 15 -7.213 13.787 -6.076 1.00 0.00 C ATOM 235 CG HIS A 15 -8.634 14.283 -6.066 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.309 14.629 -7.227 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.519 14.498 -5.040 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.544 15.029 -6.873 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.725 14.970 -5.551 1.00 0.00 N ATOM 0 H HIS A 15 -7.903 11.261 -6.025 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.196 13.257 -8.196 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.980 13.306 -5.126 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.527 14.627 -6.185 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.312 14.327 -3.994 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.298 15.358 -7.573 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.565 15.217 -5.029 1.00 0.00 H new ATOM 247 N ASP A 16 -4.703 12.875 -8.039 1.00 0.00 N ATOM 248 CA ASP A 16 -3.284 12.417 -8.086 1.00 0.00 C ATOM 249 C ASP A 16 -2.344 13.593 -7.775 1.00 0.00 C ATOM 250 O ASP A 16 -1.995 14.357 -8.655 1.00 0.00 O ATOM 251 CB ASP A 16 -3.078 11.928 -9.520 1.00 0.00 C ATOM 252 CG ASP A 16 -1.654 11.390 -9.681 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.451 10.218 -9.411 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.792 12.160 -10.072 1.00 0.00 O ATOM 0 H ASP A 16 -4.927 13.654 -8.658 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.071 11.637 -7.355 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.801 11.147 -9.756 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.250 12.744 -10.221 1.00 0.00 H new ATOM 259 N SER A 17 -1.938 13.751 -6.532 1.00 0.00 N ATOM 260 CA SER A 17 -1.029 14.885 -6.179 1.00 0.00 C ATOM 261 C SER A 17 -0.029 14.447 -5.095 1.00 0.00 C ATOM 262 O SER A 17 -0.090 13.328 -4.626 1.00 0.00 O ATOM 263 CB SER A 17 -1.956 15.984 -5.652 1.00 0.00 C ATOM 264 OG SER A 17 -1.676 17.200 -6.332 1.00 0.00 O ATOM 0 H SER A 17 -2.198 13.145 -5.754 1.00 0.00 H new ATOM 0 HA SER A 17 -0.439 15.226 -7.030 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.998 15.701 -5.803 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.813 16.113 -4.579 1.00 0.00 H new ATOM 0 HG SER A 17 -2.269 17.905 -5.998 1.00 0.00 H new ATOM 270 N PRO A 18 0.864 15.341 -4.725 1.00 0.00 N ATOM 271 CA PRO A 18 1.867 15.011 -3.681 1.00 0.00 C ATOM 272 C PRO A 18 1.205 14.911 -2.294 1.00 0.00 C ATOM 273 O PRO A 18 1.637 14.135 -1.462 1.00 0.00 O ATOM 274 CB PRO A 18 2.851 16.177 -3.739 1.00 0.00 C ATOM 275 CG PRO A 18 2.069 17.315 -4.311 1.00 0.00 C ATOM 276 CD PRO A 18 1.027 16.720 -5.222 1.00 0.00 C ATOM 0 HA PRO A 18 2.349 14.048 -3.848 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.234 16.420 -2.748 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.712 15.936 -4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.600 17.898 -3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.721 17.993 -4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.090 17.275 -5.173 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.352 16.734 -6.262 1.00 0.00 H new ATOM 284 N SER A 19 0.161 15.677 -2.033 1.00 0.00 N ATOM 285 CA SER A 19 -0.506 15.590 -0.688 1.00 0.00 C ATOM 286 C SER A 19 -1.609 14.518 -0.714 1.00 0.00 C ATOM 287 O SER A 19 -1.775 13.781 0.239 1.00 0.00 O ATOM 288 CB SER A 19 -1.112 16.974 -0.415 1.00 0.00 C ATOM 289 OG SER A 19 -1.335 17.121 0.981 1.00 0.00 O ATOM 0 H SER A 19 -0.250 16.347 -2.683 1.00 0.00 H new ATOM 0 HA SER A 19 0.204 15.311 0.091 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.440 17.755 -0.772 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.050 17.087 -0.959 1.00 0.00 H new ATOM 0 HG SER A 19 -1.720 18.004 1.160 1.00 0.00 H new ATOM 295 N VAL A 20 -2.364 14.418 -1.792 1.00 0.00 N ATOM 296 CA VAL A 20 -3.452 13.372 -1.847 1.00 0.00 C ATOM 297 C VAL A 20 -2.835 11.973 -1.679 1.00 0.00 C ATOM 298 O VAL A 20 -3.327 11.168 -0.910 1.00 0.00 O ATOM 299 CB VAL A 20 -4.126 13.503 -3.230 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.223 12.439 -3.390 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.747 14.898 -3.361 1.00 0.00 C ATOM 0 H VAL A 20 -2.278 15.003 -2.623 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.181 13.513 -1.049 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.375 13.357 -4.007 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.690 12.542 -4.369 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.782 11.446 -3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.976 12.573 -2.613 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.224 14.994 -4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.492 15.040 -2.578 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.968 15.654 -3.262 1.00 0.00 H new ATOM 311 N ARG A 21 -1.760 11.673 -2.384 1.00 0.00 N ATOM 312 CA ARG A 21 -1.130 10.311 -2.234 1.00 0.00 C ATOM 313 C ARG A 21 -0.682 10.109 -0.780 1.00 0.00 C ATOM 314 O ARG A 21 -0.997 9.104 -0.169 1.00 0.00 O ATOM 315 CB ARG A 21 0.085 10.273 -3.176 1.00 0.00 C ATOM 316 CG ARG A 21 -0.390 10.330 -4.629 1.00 0.00 C ATOM 317 CD ARG A 21 0.759 10.807 -5.523 1.00 0.00 C ATOM 318 NE ARG A 21 1.595 9.595 -5.763 1.00 0.00 N ATOM 319 CZ ARG A 21 1.893 9.238 -6.983 1.00 0.00 C ATOM 320 NH1 ARG A 21 0.989 9.298 -7.921 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.097 8.819 -7.262 1.00 0.00 N ATOM 0 H ARG A 21 -1.299 12.299 -3.045 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.835 9.518 -2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.747 11.113 -2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.661 9.363 -3.007 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.731 9.346 -4.950 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.240 11.007 -4.719 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.384 11.219 -6.460 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.336 11.594 -5.037 1.00 0.00 H new ATOM 0 HE ARG A 21 1.934 9.045 -4.974 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.048 9.624 -7.702 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.223 9.019 -8.874 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.803 8.771 -6.528 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.332 8.540 -8.214 1.00 0.00 H new ATOM 335 N LYS A 22 0.034 11.061 -0.210 1.00 0.00 N ATOM 336 CA LYS A 22 0.469 10.898 1.225 1.00 0.00 C ATOM 337 C LYS A 22 -0.777 10.822 2.116 1.00 0.00 C ATOM 338 O LYS A 22 -0.845 10.012 3.021 1.00 0.00 O ATOM 339 CB LYS A 22 1.312 12.130 1.587 1.00 0.00 C ATOM 340 CG LYS A 22 2.411 11.725 2.573 1.00 0.00 C ATOM 341 CD LYS A 22 2.965 12.974 3.261 1.00 0.00 C ATOM 342 CE LYS A 22 3.646 12.574 4.572 1.00 0.00 C ATOM 343 NZ LYS A 22 3.842 13.853 5.308 1.00 0.00 N ATOM 0 H LYS A 22 0.330 11.925 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 22 1.052 9.988 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.755 12.558 0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.679 12.900 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.011 11.035 3.316 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.210 11.201 2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.678 13.477 2.607 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.159 13.681 3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.028 11.881 5.143 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.597 12.075 4.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.305 13.662 6.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.439 14.490 4.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.919 14.302 5.476 1.00 0.00 H new ATOM 357 N THR A 23 -1.786 11.641 1.853 1.00 0.00 N ATOM 358 CA THR A 23 -3.045 11.570 2.688 1.00 0.00 C ATOM 359 C THR A 23 -3.566 10.118 2.663 1.00 0.00 C ATOM 360 O THR A 23 -3.955 9.577 3.681 1.00 0.00 O ATOM 361 CB THR A 23 -4.060 12.539 2.039 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.608 13.876 2.222 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.440 12.390 2.687 1.00 0.00 C ATOM 0 H THR A 23 -1.793 12.341 1.112 1.00 0.00 H new ATOM 0 HA THR A 23 -2.875 11.851 3.727 1.00 0.00 H new ATOM 0 HB THR A 23 -4.140 12.304 0.978 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.817 14.033 1.665 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.140 13.081 2.216 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.795 11.368 2.556 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.369 12.615 3.751 1.00 0.00 H new ATOM 371 N HIS A 24 -3.543 9.478 1.509 1.00 0.00 N ATOM 372 CA HIS A 24 -4.004 8.049 1.442 1.00 0.00 C ATOM 373 C HIS A 24 -3.077 7.171 2.306 1.00 0.00 C ATOM 374 O HIS A 24 -3.522 6.215 2.915 1.00 0.00 O ATOM 375 CB HIS A 24 -3.911 7.625 -0.038 1.00 0.00 C ATOM 376 CG HIS A 24 -4.316 6.179 -0.173 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.631 5.785 -0.353 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.583 5.023 -0.112 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.648 4.438 -0.386 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.422 3.924 -0.243 1.00 0.00 N ATOM 0 H HIS A 24 -3.230 9.878 0.625 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.022 7.937 1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.559 8.254 -0.649 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.894 7.765 -0.404 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.439 6.401 -0.444 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.512 4.974 0.019 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.542 3.846 -0.512 1.00 0.00 H new ATOM 388 N CYS A 25 -1.792 7.477 2.359 1.00 0.00 N ATOM 389 CA CYS A 25 -0.858 6.642 3.178 1.00 0.00 C ATOM 390 C CYS A 25 -0.571 7.319 4.527 1.00 0.00 C ATOM 391 O CYS A 25 0.560 7.350 4.976 1.00 0.00 O ATOM 392 CB CYS A 25 0.423 6.555 2.348 1.00 0.00 C ATOM 393 SG CYS A 25 1.341 5.065 2.807 1.00 0.00 S ATOM 0 H CYS A 25 -1.360 8.263 1.873 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.276 5.660 3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.180 6.532 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.038 7.439 2.515 1.00 0.00 H new ATOM 0 HG CYS A 25 2.429 4.990 2.100 1.00 0.00 H new ATOM 399 N SER A 26 -1.579 7.854 5.185 1.00 0.00 N ATOM 400 CA SER A 26 -1.345 8.512 6.505 1.00 0.00 C ATOM 401 C SER A 26 -2.067 7.730 7.612 1.00 0.00 C ATOM 402 O SER A 26 -2.650 8.312 8.506 1.00 0.00 O ATOM 403 CB SER A 26 -1.936 9.914 6.364 1.00 0.00 C ATOM 404 OG SER A 26 -0.954 10.784 5.815 1.00 0.00 O ATOM 0 H SER A 26 -2.547 7.861 4.862 1.00 0.00 H new ATOM 0 HA SER A 26 -0.289 8.546 6.771 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.816 9.888 5.721 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.263 10.283 7.336 1.00 0.00 H new ATOM 0 HG SER A 26 -0.845 10.593 4.860 1.00 0.00 H new ATOM 410 N GLY A 27 -2.040 6.411 7.557 1.00 0.00 N ATOM 411 CA GLY A 27 -2.732 5.607 8.606 1.00 0.00 C ATOM 412 C GLY A 27 -1.792 4.517 9.133 1.00 0.00 C ATOM 413 O GLY A 27 -0.871 4.107 8.451 1.00 0.00 O ATOM 0 H GLY A 27 -1.570 5.868 6.833 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.047 6.255 9.424 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.633 5.154 8.193 1.00 0.00 H new ATOM 417 N ARG A 28 -2.027 4.024 10.332 1.00 0.00 N ATOM 418 CA ARG A 28 -1.145 2.934 10.877 1.00 0.00 C ATOM 419 C ARG A 28 -1.627 1.542 10.405 1.00 0.00 C ATOM 420 O ARG A 28 -0.929 0.561 10.586 1.00 0.00 O ATOM 421 CB ARG A 28 -1.229 3.036 12.408 1.00 0.00 C ATOM 422 CG ARG A 28 -0.245 2.047 13.038 1.00 0.00 C ATOM 423 CD ARG A 28 0.137 2.531 14.439 1.00 0.00 C ATOM 424 NE ARG A 28 1.182 3.569 14.214 1.00 0.00 N ATOM 425 CZ ARG A 28 2.438 3.225 14.137 1.00 0.00 C ATOM 426 NH1 ARG A 28 3.127 3.022 15.227 1.00 0.00 N ATOM 427 NH2 ARG A 28 3.005 3.083 12.970 1.00 0.00 N ATOM 0 H ARG A 28 -2.781 4.325 10.950 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.121 3.051 10.523 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.997 4.051 12.729 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.244 2.820 12.743 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.695 1.056 13.094 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.646 1.958 12.417 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.725 2.945 14.963 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.518 1.712 15.050 1.00 0.00 H new ATOM 0 HE ARG A 28 0.915 4.549 14.120 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.683 3.132 16.139 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.109 2.753 15.167 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.466 3.241 12.119 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.987 2.814 12.909 1.00 0.00 H new ATOM 441 N LYS A 29 -2.800 1.435 9.796 1.00 0.00 N ATOM 442 CA LYS A 29 -3.276 0.090 9.323 1.00 0.00 C ATOM 443 C LYS A 29 -2.824 -0.181 7.874 1.00 0.00 C ATOM 444 O LYS A 29 -2.694 -1.325 7.483 1.00 0.00 O ATOM 445 CB LYS A 29 -4.809 0.123 9.404 1.00 0.00 C ATOM 446 CG LYS A 29 -5.243 0.132 10.871 1.00 0.00 C ATOM 447 CD LYS A 29 -5.290 -1.303 11.400 1.00 0.00 C ATOM 448 CE LYS A 29 -6.525 -2.014 10.844 1.00 0.00 C ATOM 449 NZ LYS A 29 -6.441 -3.402 11.375 1.00 0.00 N ATOM 0 H LYS A 29 -3.435 2.212 9.611 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.858 -0.707 9.939 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.192 1.008 8.895 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.229 -0.744 8.895 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.547 0.726 11.463 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.223 0.599 10.968 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.387 -1.839 11.108 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.320 -1.299 12.490 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.443 -1.522 11.167 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.527 -2.008 9.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.255 -3.953 11.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.561 -3.847 11.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.448 -3.377 12.415 1.00 0.00 H new ATOM 463 N HIS A 30 -2.590 0.847 7.063 1.00 0.00 N ATOM 464 CA HIS A 30 -2.153 0.595 5.632 1.00 0.00 C ATOM 465 C HIS A 30 -0.978 -0.402 5.592 1.00 0.00 C ATOM 466 O HIS A 30 -0.923 -1.258 4.728 1.00 0.00 O ATOM 467 CB HIS A 30 -1.706 1.950 5.059 1.00 0.00 C ATOM 468 CG HIS A 30 -1.790 1.909 3.557 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.680 1.693 2.754 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.848 2.055 2.697 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.097 1.713 1.472 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.412 1.931 1.381 1.00 0.00 N ATOM 0 H HIS A 30 -2.681 1.829 7.324 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.970 0.167 5.051 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.338 2.748 5.448 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.685 2.171 5.371 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.277 1.546 3.075 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.869 2.239 2.997 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.447 1.570 0.622 1.00 0.00 H new ATOM 480 N LYS A 31 -0.049 -0.311 6.525 1.00 0.00 N ATOM 481 CA LYS A 31 1.100 -1.287 6.520 1.00 0.00 C ATOM 482 C LYS A 31 0.553 -2.696 6.776 1.00 0.00 C ATOM 483 O LYS A 31 0.787 -3.604 5.998 1.00 0.00 O ATOM 484 CB LYS A 31 2.055 -0.868 7.648 1.00 0.00 C ATOM 485 CG LYS A 31 3.080 0.131 7.105 1.00 0.00 C ATOM 486 CD LYS A 31 4.228 0.281 8.106 1.00 0.00 C ATOM 487 CE LYS A 31 3.783 1.178 9.263 1.00 0.00 C ATOM 488 NZ LYS A 31 4.537 0.681 10.447 1.00 0.00 N ATOM 0 H LYS A 31 -0.035 0.381 7.274 1.00 0.00 H new ATOM 0 HA LYS A 31 1.625 -1.288 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.493 -0.419 8.467 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.563 -1.743 8.052 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.464 -0.212 6.144 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.606 1.097 6.932 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.525 -0.697 8.484 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.100 0.711 7.613 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.010 2.225 9.061 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.707 1.111 9.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.285 1.248 11.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.295 -0.316 10.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.558 0.764 10.268 1.00 0.00 H new ATOM 502 N GLU A 32 -0.198 -2.888 7.846 1.00 0.00 N ATOM 503 CA GLU A 32 -0.776 -4.255 8.110 1.00 0.00 C ATOM 504 C GLU A 32 -1.697 -4.643 6.942 1.00 0.00 C ATOM 505 O GLU A 32 -1.698 -5.777 6.499 1.00 0.00 O ATOM 506 CB GLU A 32 -1.584 -4.155 9.415 1.00 0.00 C ATOM 507 CG GLU A 32 -2.119 -5.539 9.791 1.00 0.00 C ATOM 508 CD GLU A 32 -1.097 -6.259 10.673 1.00 0.00 C ATOM 509 OE1 GLU A 32 -0.800 -5.747 11.740 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.629 -7.309 10.267 1.00 0.00 O ATOM 0 H GLU A 32 -0.432 -2.173 8.535 1.00 0.00 H new ATOM 0 HA GLU A 32 0.003 -5.012 8.201 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.955 -3.767 10.216 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.410 -3.455 9.291 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.067 -5.443 10.319 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.313 -6.122 8.891 1.00 0.00 H new ATOM 517 N ASN A 33 -2.472 -3.705 6.425 1.00 0.00 N ATOM 518 CA ASN A 33 -3.379 -4.033 5.264 1.00 0.00 C ATOM 519 C ASN A 33 -2.554 -4.600 4.094 1.00 0.00 C ATOM 520 O ASN A 33 -2.991 -5.508 3.412 1.00 0.00 O ATOM 521 CB ASN A 33 -4.052 -2.713 4.846 1.00 0.00 C ATOM 522 CG ASN A 33 -5.240 -2.429 5.772 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.842 -3.343 6.298 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.609 -1.191 6.000 1.00 0.00 N ATOM 0 H ASN A 33 -2.516 -2.740 6.752 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.121 -4.782 5.542 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.334 -1.894 4.897 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.390 -2.777 3.812 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.398 -1.000 6.617 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.106 -0.420 5.560 1.00 0.00 H new ATOM 531 N VAL A 34 -1.361 -4.081 3.858 1.00 0.00 N ATOM 532 CA VAL A 34 -0.525 -4.623 2.723 1.00 0.00 C ATOM 533 C VAL A 34 -0.286 -6.135 2.913 1.00 0.00 C ATOM 534 O VAL A 34 -0.217 -6.871 1.947 1.00 0.00 O ATOM 535 CB VAL A 34 0.807 -3.846 2.745 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.768 -4.407 1.686 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.524 -2.371 2.443 1.00 0.00 C ATOM 0 H VAL A 34 -0.937 -3.321 4.390 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.027 -4.496 1.764 1.00 0.00 H new ATOM 0 HB VAL A 34 1.268 -3.948 3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.704 -3.849 1.712 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.966 -5.458 1.895 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.317 -4.312 0.698 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.459 -1.811 2.456 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.062 -2.283 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.151 -1.968 3.198 1.00 0.00 H new ATOM 547 N LYS A 35 -0.165 -6.614 4.143 1.00 0.00 N ATOM 548 CA LYS A 35 0.058 -8.097 4.354 1.00 0.00 C ATOM 549 C LYS A 35 -1.013 -8.898 3.599 1.00 0.00 C ATOM 550 O LYS A 35 -0.712 -9.889 2.959 1.00 0.00 O ATOM 551 CB LYS A 35 -0.057 -8.354 5.865 1.00 0.00 C ATOM 552 CG LYS A 35 0.349 -9.798 6.170 1.00 0.00 C ATOM 553 CD LYS A 35 -0.236 -10.217 7.520 1.00 0.00 C ATOM 554 CE LYS A 35 0.524 -11.433 8.051 1.00 0.00 C ATOM 555 NZ LYS A 35 0.495 -11.288 9.534 1.00 0.00 N ATOM 0 H LYS A 35 -0.210 -6.054 4.995 1.00 0.00 H new ATOM 0 HA LYS A 35 1.034 -8.405 3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.583 -7.662 6.412 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.079 -8.174 6.198 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.010 -10.462 5.384 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.435 -9.885 6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.166 -9.393 8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.294 -10.455 7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.051 -12.363 7.736 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.547 -11.453 7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.998 -12.087 9.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.959 -10.397 9.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.492 -11.279 9.863 1.00 0.00 H new ATOM 569 N ASP A 36 -2.256 -8.465 3.647 1.00 0.00 N ATOM 570 CA ASP A 36 -3.335 -9.208 2.901 1.00 0.00 C ATOM 571 C ASP A 36 -2.984 -9.302 1.401 1.00 0.00 C ATOM 572 O ASP A 36 -3.373 -10.246 0.738 1.00 0.00 O ATOM 573 CB ASP A 36 -4.635 -8.407 3.088 1.00 0.00 C ATOM 574 CG ASP A 36 -5.797 -9.162 2.441 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.405 -9.971 3.123 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.060 -8.921 1.274 1.00 0.00 O ATOM 0 H ASP A 36 -2.569 -7.642 4.162 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.440 -10.224 3.280 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.832 -8.256 4.149 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.534 -7.419 2.638 1.00 0.00 H new ATOM 581 N TYR A 37 -2.256 -8.339 0.854 1.00 0.00 N ATOM 582 CA TYR A 37 -1.907 -8.416 -0.610 1.00 0.00 C ATOM 583 C TYR A 37 -0.911 -9.560 -0.862 1.00 0.00 C ATOM 584 O TYR A 37 -1.137 -10.397 -1.717 1.00 0.00 O ATOM 585 CB TYR A 37 -1.273 -7.068 -0.988 1.00 0.00 C ATOM 586 CG TYR A 37 -1.009 -7.034 -2.475 1.00 0.00 C ATOM 587 CD1 TYR A 37 0.155 -7.615 -2.991 1.00 0.00 C ATOM 588 CD2 TYR A 37 -1.927 -6.422 -3.335 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.400 -7.584 -4.369 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.683 -6.390 -4.713 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.519 -6.971 -5.231 1.00 0.00 C ATOM 592 OH TYR A 37 -0.277 -6.941 -6.589 1.00 0.00 O ATOM 0 H TYR A 37 -1.897 -7.522 1.348 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.794 -8.613 -1.211 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.937 -6.250 -0.707 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.342 -6.925 -0.439 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.864 -8.087 -2.327 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.825 -5.974 -2.935 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.298 -8.033 -4.768 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.392 -5.917 -5.376 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.013 -6.480 -7.042 1.00 0.00 H new ATOM 602 N TYR A 38 0.189 -9.610 -0.133 1.00 0.00 N ATOM 603 CA TYR A 38 1.178 -10.718 -0.359 1.00 0.00 C ATOM 604 C TYR A 38 1.018 -11.838 0.691 1.00 0.00 C ATOM 605 O TYR A 38 1.982 -12.467 1.076 1.00 0.00 O ATOM 606 CB TYR A 38 2.586 -10.075 -0.318 1.00 0.00 C ATOM 607 CG TYR A 38 2.959 -9.587 1.071 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.694 -8.263 1.447 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.597 -10.450 1.974 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.057 -7.806 2.718 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.958 -9.991 3.247 1.00 0.00 C ATOM 612 CZ TYR A 38 3.686 -8.671 3.619 1.00 0.00 C ATOM 613 OH TYR A 38 4.045 -8.219 4.873 1.00 0.00 O ATOM 0 H TYR A 38 0.439 -8.942 0.596 1.00 0.00 H new ATOM 0 HA TYR A 38 1.012 -11.199 -1.323 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.325 -10.802 -0.655 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.621 -9.238 -1.016 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.208 -7.593 0.753 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.810 -11.469 1.687 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.852 -6.785 3.004 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.447 -10.657 3.942 1.00 0.00 H new ATOM 0 HH TYR A 38 4.251 -8.984 5.450 1.00 0.00 H new ATOM 623 N GLN A 39 -0.195 -12.122 1.131 1.00 0.00 N ATOM 624 CA GLN A 39 -0.382 -13.231 2.132 1.00 0.00 C ATOM 625 C GLN A 39 -0.570 -14.570 1.400 1.00 0.00 C ATOM 626 O GLN A 39 -0.070 -15.590 1.835 1.00 0.00 O ATOM 627 CB GLN A 39 -1.642 -12.882 2.940 1.00 0.00 C ATOM 628 CG GLN A 39 -1.866 -13.939 4.023 1.00 0.00 C ATOM 629 CD GLN A 39 -2.887 -13.420 5.042 1.00 0.00 C ATOM 630 OE1 GLN A 39 -2.656 -12.418 5.689 1.00 0.00 O ATOM 631 NE2 GLN A 39 -4.018 -14.060 5.219 1.00 0.00 N ATOM 0 H GLN A 39 -1.049 -11.642 0.845 1.00 0.00 H new ATOM 0 HA GLN A 39 0.486 -13.329 2.785 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.533 -11.898 3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.508 -12.834 2.280 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.224 -14.865 3.573 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.924 -14.170 4.521 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.218 -14.902 4.679 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.698 -13.716 5.897 1.00 0.00 H new ATOM 640 N LYS A 40 -1.278 -14.576 0.290 1.00 0.00 N ATOM 641 CA LYS A 40 -1.482 -15.855 -0.464 1.00 0.00 C ATOM 642 C LYS A 40 -0.761 -15.808 -1.824 1.00 0.00 C ATOM 643 O LYS A 40 -1.211 -16.408 -2.783 1.00 0.00 O ATOM 644 CB LYS A 40 -2.985 -15.941 -0.684 1.00 0.00 C ATOM 645 CG LYS A 40 -3.632 -16.719 0.462 1.00 0.00 C ATOM 646 CD LYS A 40 -4.824 -17.517 -0.070 1.00 0.00 C ATOM 647 CE LYS A 40 -5.008 -18.784 0.769 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.478 -19.022 0.786 1.00 0.00 N ATOM 0 H LYS A 40 -1.720 -13.754 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.085 -16.712 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.411 -14.939 -0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.195 -16.433 -1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.904 -17.392 0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.960 -16.032 1.242 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.728 -16.909 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.661 -17.781 -1.115 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.476 -19.629 0.331 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.618 -18.650 1.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.685 -19.875 1.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.957 -18.204 1.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.820 -19.153 -0.188 1.00 0.00 H new ATOM 662 N TRP A 41 0.349 -15.108 -1.919 1.00 0.00 N ATOM 663 CA TRP A 41 1.083 -15.039 -3.230 1.00 0.00 C ATOM 664 C TRP A 41 2.156 -16.138 -3.291 1.00 0.00 C ATOM 665 O TRP A 41 2.331 -16.777 -4.311 1.00 0.00 O ATOM 666 CB TRP A 41 1.728 -13.644 -3.278 1.00 0.00 C ATOM 667 CG TRP A 41 2.461 -13.452 -4.572 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.034 -13.869 -5.788 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.741 -12.790 -4.795 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.972 -13.510 -6.740 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.042 -12.843 -6.176 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.661 -12.158 -3.939 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.214 -12.287 -6.690 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.842 -11.598 -4.452 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.118 -11.662 -5.826 1.00 0.00 C ATOM 0 H TRP A 41 0.776 -14.586 -1.154 1.00 0.00 H new ATOM 0 HA TRP A 41 0.416 -15.194 -4.078 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.961 -12.877 -3.170 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.417 -13.526 -2.441 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.112 -14.396 -5.983 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.884 -13.713 -7.736 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.458 -12.103 -2.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.421 -12.339 -7.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.541 -11.116 -3.785 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.027 -11.229 -6.216 1.00 0.00 H new ATOM 686 N MET A 42 2.876 -16.368 -2.210 1.00 0.00 N ATOM 687 CA MET A 42 3.931 -17.433 -2.228 1.00 0.00 C ATOM 688 C MET A 42 4.195 -17.958 -0.805 1.00 0.00 C ATOM 689 O MET A 42 3.923 -19.106 -0.506 1.00 0.00 O ATOM 690 CB MET A 42 5.182 -16.746 -2.795 1.00 0.00 C ATOM 691 CG MET A 42 5.721 -17.548 -3.983 1.00 0.00 C ATOM 692 SD MET A 42 6.825 -16.503 -4.965 1.00 0.00 S ATOM 693 CE MET A 42 5.565 -15.356 -5.577 1.00 0.00 C ATOM 0 H MET A 42 2.778 -15.868 -1.327 1.00 0.00 H new ATOM 0 HA MET A 42 3.633 -18.294 -2.826 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.940 -15.731 -3.110 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.946 -16.666 -2.022 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.257 -18.429 -3.628 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.896 -17.904 -4.600 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.702 -15.202 -6.647 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.574 -15.773 -5.394 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.659 -14.402 -5.058 1.00 0.00 H new ATOM 703 N GLU A 43 4.722 -17.130 0.076 1.00 0.00 N ATOM 704 CA GLU A 43 4.997 -17.593 1.469 1.00 0.00 C ATOM 705 C GLU A 43 4.336 -16.641 2.480 1.00 0.00 C ATOM 706 O GLU A 43 3.581 -15.764 2.103 1.00 0.00 O ATOM 707 CB GLU A 43 6.521 -17.548 1.605 1.00 0.00 C ATOM 708 CG GLU A 43 7.153 -18.535 0.621 1.00 0.00 C ATOM 709 CD GLU A 43 7.255 -19.914 1.275 1.00 0.00 C ATOM 710 OE1 GLU A 43 6.926 -20.887 0.616 1.00 0.00 O ATOM 711 OE2 GLU A 43 7.660 -19.974 2.424 1.00 0.00 O ATOM 0 H GLU A 43 4.970 -16.159 -0.115 1.00 0.00 H new ATOM 0 HA GLU A 43 4.600 -18.589 1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.884 -16.539 1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.813 -17.798 2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.552 -18.595 -0.287 1.00 0.00 H new ATOM 0 HG3 GLU A 43 8.143 -18.187 0.326 1.00 0.00 H new ATOM 718 N GLU A 44 4.614 -16.797 3.760 1.00 0.00 N ATOM 719 CA GLU A 44 3.995 -15.887 4.774 1.00 0.00 C ATOM 720 C GLU A 44 5.084 -15.077 5.502 1.00 0.00 C ATOM 721 O GLU A 44 4.997 -14.852 6.695 1.00 0.00 O ATOM 722 CB GLU A 44 3.240 -16.804 5.751 1.00 0.00 C ATOM 723 CG GLU A 44 4.215 -17.751 6.470 1.00 0.00 C ATOM 724 CD GLU A 44 3.926 -17.750 7.975 1.00 0.00 C ATOM 725 OE1 GLU A 44 3.969 -18.816 8.567 1.00 0.00 O ATOM 726 OE2 GLU A 44 3.668 -16.684 8.507 1.00 0.00 O ATOM 0 H GLU A 44 5.238 -17.510 4.138 1.00 0.00 H new ATOM 0 HA GLU A 44 3.322 -15.163 4.315 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.704 -16.201 6.484 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.494 -17.385 5.209 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.115 -18.761 6.072 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.243 -17.437 6.288 1.00 0.00 H new ATOM 733 N GLN A 45 6.107 -14.637 4.796 1.00 0.00 N ATOM 734 CA GLN A 45 7.190 -13.844 5.460 1.00 0.00 C ATOM 735 C GLN A 45 7.867 -12.903 4.447 1.00 0.00 C ATOM 736 O GLN A 45 8.971 -13.159 4.001 1.00 0.00 O ATOM 737 CB GLN A 45 8.184 -14.887 5.975 1.00 0.00 C ATOM 738 CG GLN A 45 7.761 -15.349 7.371 1.00 0.00 C ATOM 739 CD GLN A 45 8.982 -15.899 8.120 1.00 0.00 C ATOM 740 OE1 GLN A 45 10.097 -15.493 7.860 1.00 0.00 O ATOM 741 NE2 GLN A 45 8.824 -16.815 9.044 1.00 0.00 N ATOM 0 H GLN A 45 6.234 -14.794 3.796 1.00 0.00 H new ATOM 0 HA GLN A 45 6.806 -13.214 6.263 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.220 -15.738 5.294 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.188 -14.463 6.009 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.326 -14.517 7.925 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.992 -16.117 7.294 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.890 -17.159 9.266 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.635 -17.183 9.541 1.00 0.00 H new ATOM 750 N ALA A 46 7.216 -11.819 4.077 1.00 0.00 N ATOM 751 CA ALA A 46 7.826 -10.876 3.094 1.00 0.00 C ATOM 752 C ALA A 46 7.614 -9.424 3.549 1.00 0.00 C ATOM 753 O ALA A 46 6.785 -8.715 3.006 1.00 0.00 O ATOM 754 CB ALA A 46 7.091 -11.143 1.780 1.00 0.00 C ATOM 0 H ALA A 46 6.292 -11.553 4.416 1.00 0.00 H new ATOM 0 HA ALA A 46 8.902 -11.021 2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.483 -10.486 1.004 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.239 -12.182 1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.026 -10.951 1.913 1.00 0.00 H new ATOM 760 N GLN A 47 8.357 -8.968 4.538 1.00 0.00 N ATOM 761 CA GLN A 47 8.189 -7.557 5.007 1.00 0.00 C ATOM 762 C GLN A 47 9.432 -6.721 4.652 1.00 0.00 C ATOM 763 O GLN A 47 9.821 -5.842 5.398 1.00 0.00 O ATOM 764 CB GLN A 47 8.016 -7.651 6.525 1.00 0.00 C ATOM 765 CG GLN A 47 6.534 -7.499 6.882 1.00 0.00 C ATOM 766 CD GLN A 47 6.402 -7.038 8.339 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.614 -7.813 9.250 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.059 -5.800 8.605 1.00 0.00 N ATOM 0 H GLN A 47 9.065 -9.510 5.034 1.00 0.00 H new ATOM 0 HA GLN A 47 7.337 -7.070 4.534 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.391 -8.609 6.886 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.601 -6.874 7.017 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.061 -6.776 6.217 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.016 -8.448 6.742 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.880 -5.146 7.843 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.971 -5.492 9.573 1.00 0.00 H new ATOM 777 N SER A 48 10.050 -6.975 3.514 1.00 0.00 N ATOM 778 CA SER A 48 11.252 -6.178 3.118 1.00 0.00 C ATOM 779 C SER A 48 10.902 -5.303 1.903 1.00 0.00 C ATOM 780 O SER A 48 11.050 -4.096 1.943 1.00 0.00 O ATOM 781 CB SER A 48 12.322 -7.209 2.751 1.00 0.00 C ATOM 782 OG SER A 48 13.223 -7.356 3.840 1.00 0.00 O ATOM 0 H SER A 48 9.771 -7.697 2.850 1.00 0.00 H new ATOM 0 HA SER A 48 11.597 -5.516 3.912 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.856 -8.166 2.517 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.860 -6.890 1.859 1.00 0.00 H new ATOM 0 HG SER A 48 13.909 -8.017 3.610 1.00 0.00 H new ATOM 788 N LEU A 49 10.421 -5.900 0.828 1.00 0.00 N ATOM 789 CA LEU A 49 10.045 -5.076 -0.379 1.00 0.00 C ATOM 790 C LEU A 49 8.912 -4.079 -0.044 1.00 0.00 C ATOM 791 O LEU A 49 8.743 -3.093 -0.740 1.00 0.00 O ATOM 792 CB LEU A 49 9.588 -6.063 -1.475 1.00 0.00 C ATOM 793 CG LEU A 49 8.360 -6.862 -0.998 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.250 -6.784 -2.051 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.748 -8.332 -0.780 1.00 0.00 C ATOM 0 H LEU A 49 10.274 -6.905 0.734 1.00 0.00 H new ATOM 0 HA LEU A 49 10.897 -4.485 -0.714 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.343 -5.517 -2.386 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.401 -6.746 -1.721 1.00 0.00 H new ATOM 0 HG LEU A 49 8.003 -6.437 -0.060 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.384 -7.351 -1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.966 -5.743 -2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.610 -7.203 -2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.876 -8.892 -0.443 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.111 -8.755 -1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.533 -8.393 -0.026 1.00 0.00 H new ATOM 807 N ILE A 50 8.136 -4.305 1.006 1.00 0.00 N ATOM 808 CA ILE A 50 7.035 -3.332 1.342 1.00 0.00 C ATOM 809 C ILE A 50 7.646 -2.030 1.894 1.00 0.00 C ATOM 810 O ILE A 50 7.192 -0.948 1.575 1.00 0.00 O ATOM 811 CB ILE A 50 6.157 -4.009 2.415 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.559 -5.313 1.857 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.026 -3.066 2.841 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.683 -5.020 0.633 1.00 0.00 C ATOM 0 H ILE A 50 8.217 -5.106 1.632 1.00 0.00 H new ATOM 0 HA ILE A 50 6.444 -3.079 0.462 1.00 0.00 H new ATOM 0 HB ILE A 50 6.776 -4.239 3.282 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.360 -5.999 1.583 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.966 -5.807 2.627 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.412 -3.553 3.599 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.451 -2.150 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.409 -2.823 1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.268 -5.953 0.251 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.871 -4.352 0.918 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.287 -4.547 -0.142 1.00 0.00 H new ATOM 826 N ASP A 51 8.673 -2.123 2.718 1.00 0.00 N ATOM 827 CA ASP A 51 9.297 -0.870 3.276 1.00 0.00 C ATOM 828 C ASP A 51 10.098 -0.148 2.180 1.00 0.00 C ATOM 829 O ASP A 51 10.077 1.066 2.097 1.00 0.00 O ATOM 830 CB ASP A 51 10.230 -1.310 4.415 1.00 0.00 C ATOM 831 CG ASP A 51 10.790 -0.076 5.125 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.648 0.004 6.333 1.00 0.00 O ATOM 833 OD2 ASP A 51 11.351 0.769 4.446 1.00 0.00 O ATOM 0 H ASP A 51 9.100 -2.997 3.024 1.00 0.00 H new ATOM 0 HA ASP A 51 8.536 -0.179 3.640 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.686 -1.934 5.124 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.045 -1.915 4.018 1.00 0.00 H new ATOM 838 N LYS A 52 10.807 -0.878 1.340 1.00 0.00 N ATOM 839 CA LYS A 52 11.606 -0.202 0.252 1.00 0.00 C ATOM 840 C LYS A 52 10.693 0.671 -0.629 1.00 0.00 C ATOM 841 O LYS A 52 11.095 1.729 -1.076 1.00 0.00 O ATOM 842 CB LYS A 52 12.236 -1.320 -0.594 1.00 0.00 C ATOM 843 CG LYS A 52 13.499 -1.834 0.098 1.00 0.00 C ATOM 844 CD LYS A 52 14.708 -1.023 -0.376 1.00 0.00 C ATOM 845 CE LYS A 52 15.990 -1.637 0.190 1.00 0.00 C ATOM 846 NZ LYS A 52 16.841 -0.474 0.567 1.00 0.00 N ATOM 0 H LYS A 52 10.868 -1.896 1.358 1.00 0.00 H new ATOM 0 HA LYS A 52 12.368 0.449 0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.524 -2.135 -0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.480 -0.945 -1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.393 -1.750 1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.645 -2.890 -0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.748 -1.013 -1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.614 0.013 -0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.778 -2.267 1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.486 -2.266 -0.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.740 -0.816 0.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.032 0.104 -0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.346 0.103 1.277 1.00 0.00 H new ATOM 860 N THR A 53 9.470 0.245 -0.884 1.00 0.00 N ATOM 861 CA THR A 53 8.556 1.078 -1.740 1.00 0.00 C ATOM 862 C THR A 53 7.743 2.042 -0.860 1.00 0.00 C ATOM 863 O THR A 53 7.638 3.216 -1.162 1.00 0.00 O ATOM 864 CB THR A 53 7.626 0.090 -2.461 1.00 0.00 C ATOM 865 OG1 THR A 53 8.406 -0.829 -3.213 1.00 0.00 O ATOM 866 CG2 THR A 53 6.692 0.855 -3.401 1.00 0.00 C ATOM 0 H THR A 53 9.072 -0.629 -0.542 1.00 0.00 H new ATOM 0 HA THR A 53 9.115 1.683 -2.454 1.00 0.00 H new ATOM 0 HB THR A 53 7.032 -0.452 -1.725 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.814 -1.461 -3.672 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.034 0.152 -3.911 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.093 1.560 -2.824 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.283 1.399 -4.138 1.00 0.00 H new ATOM 874 N THR A 54 7.169 1.562 0.225 1.00 0.00 N ATOM 875 CA THR A 54 6.366 2.483 1.112 1.00 0.00 C ATOM 876 C THR A 54 7.253 3.627 1.638 1.00 0.00 C ATOM 877 O THR A 54 6.793 4.743 1.790 1.00 0.00 O ATOM 878 CB THR A 54 5.851 1.634 2.286 1.00 0.00 C ATOM 879 OG1 THR A 54 6.950 1.024 2.944 1.00 0.00 O ATOM 880 CG2 THR A 54 4.903 0.553 1.762 1.00 0.00 C ATOM 0 H THR A 54 7.218 0.591 0.533 1.00 0.00 H new ATOM 0 HA THR A 54 5.540 2.931 0.559 1.00 0.00 H new ATOM 0 HB THR A 54 5.315 2.273 2.988 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.941 0.060 2.770 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.539 -0.047 2.596 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.059 1.023 1.258 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.435 -0.088 1.059 1.00 0.00 H new ATOM 888 N ALA A 55 8.518 3.367 1.917 1.00 0.00 N ATOM 889 CA ALA A 55 9.407 4.465 2.432 1.00 0.00 C ATOM 890 C ALA A 55 10.103 5.183 1.264 1.00 0.00 C ATOM 891 O ALA A 55 10.243 6.392 1.276 1.00 0.00 O ATOM 892 CB ALA A 55 10.446 3.786 3.337 1.00 0.00 C ATOM 0 H ALA A 55 8.965 2.456 1.812 1.00 0.00 H new ATOM 0 HA ALA A 55 8.835 5.215 2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.123 4.538 3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 55 9.938 3.277 4.156 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.016 3.061 2.756 1.00 0.00 H new ATOM 898 N ALA A 56 10.536 4.457 0.252 1.00 0.00 N ATOM 899 CA ALA A 56 11.217 5.125 -0.913 1.00 0.00 C ATOM 900 C ALA A 56 10.223 5.359 -2.064 1.00 0.00 C ATOM 901 O ALA A 56 10.517 5.067 -3.209 1.00 0.00 O ATOM 902 CB ALA A 56 12.320 4.168 -1.357 1.00 0.00 C ATOM 0 H ALA A 56 10.449 3.443 0.182 1.00 0.00 H new ATOM 0 HA ALA A 56 11.616 6.100 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.855 4.597 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.015 4.007 -0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.879 3.216 -1.651 1.00 0.00 H new ATOM 908 N PHE A 57 9.056 5.887 -1.777 1.00 0.00 N ATOM 909 CA PHE A 57 8.057 6.140 -2.871 1.00 0.00 C ATOM 910 C PHE A 57 8.212 7.571 -3.407 1.00 0.00 C ATOM 911 O PHE A 57 8.126 7.801 -4.599 1.00 0.00 O ATOM 912 CB PHE A 57 6.672 5.950 -2.239 1.00 0.00 C ATOM 913 CG PHE A 57 5.735 5.334 -3.250 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.625 6.055 -3.706 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.979 4.043 -3.734 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.757 5.484 -4.644 1.00 0.00 C ATOM 917 CE2 PHE A 57 5.110 3.473 -4.673 1.00 0.00 C ATOM 918 CZ PHE A 57 4.000 4.194 -5.128 1.00 0.00 C ATOM 0 H PHE A 57 8.751 6.153 -0.841 1.00 0.00 H new ATOM 0 HA PHE A 57 8.203 5.461 -3.711 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.747 5.310 -1.360 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.280 6.910 -1.902 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.438 7.052 -3.334 1.00 0.00 H new ATOM 0 HD2 PHE A 57 6.836 3.487 -3.384 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.899 6.039 -4.994 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.297 2.477 -5.046 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.331 3.754 -5.853 1.00 0.00 H new ATOM 928 N GLN A 58 8.440 8.538 -2.541 1.00 0.00 N ATOM 929 CA GLN A 58 8.600 9.947 -3.015 1.00 0.00 C ATOM 930 C GLN A 58 10.026 10.443 -2.730 1.00 0.00 C ATOM 931 O GLN A 58 10.220 11.571 -2.318 1.00 0.00 O ATOM 932 CB GLN A 58 7.579 10.757 -2.214 1.00 0.00 C ATOM 933 CG GLN A 58 6.217 10.695 -2.909 1.00 0.00 C ATOM 934 CD GLN A 58 5.153 11.337 -2.010 1.00 0.00 C ATOM 935 OE1 GLN A 58 4.302 10.650 -1.480 1.00 0.00 O ATOM 936 NE2 GLN A 58 5.160 12.633 -1.811 1.00 0.00 N ATOM 0 H GLN A 58 8.521 8.408 -1.533 1.00 0.00 H new ATOM 0 HA GLN A 58 8.439 10.041 -4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.500 10.362 -1.201 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.908 11.793 -2.128 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.261 11.215 -3.866 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.952 9.659 -3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 58 5.872 13.213 -2.254 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.453 13.061 -1.213 1.00 0.00 H new ATOM 945 N GLN A 59 11.027 9.611 -2.942 1.00 0.00 N ATOM 946 CA GLN A 59 12.431 10.046 -2.679 1.00 0.00 C ATOM 947 C GLN A 59 13.318 9.737 -3.897 1.00 0.00 C ATOM 948 O GLN A 59 14.147 8.845 -3.854 1.00 0.00 O ATOM 949 CB GLN A 59 12.875 9.228 -1.464 1.00 0.00 C ATOM 950 CG GLN A 59 13.844 10.056 -0.618 1.00 0.00 C ATOM 951 CD GLN A 59 15.279 9.828 -1.112 1.00 0.00 C ATOM 952 OE1 GLN A 59 15.794 8.732 -1.018 1.00 0.00 O ATOM 953 NE2 GLN A 59 15.953 10.821 -1.640 1.00 0.00 N ATOM 0 H GLN A 59 10.926 8.655 -3.284 1.00 0.00 H new ATOM 0 HA GLN A 59 12.508 11.118 -2.497 1.00 0.00 H new ATOM 0 HB2 GLN A 59 12.008 8.942 -0.868 1.00 0.00 H new ATOM 0 HB3 GLN A 59 13.356 8.306 -1.789 1.00 0.00 H new ATOM 0 HG2 GLN A 59 13.589 11.114 -0.685 1.00 0.00 H new ATOM 0 HG3 GLN A 59 13.760 9.773 0.431 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.524 11.743 -1.721 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.906 10.672 -1.970 1.00 0.00 H new ATOM 962 N GLY A 60 13.155 10.465 -4.984 1.00 0.00 N ATOM 963 CA GLY A 60 13.993 10.205 -6.191 1.00 0.00 C ATOM 964 C GLY A 60 15.241 11.098 -6.154 1.00 0.00 C ATOM 965 O GLY A 60 16.318 10.644 -5.815 1.00 0.00 O ATOM 0 H GLY A 60 12.479 11.223 -5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 60 14.285 9.155 -6.224 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.418 10.404 -7.095 1.00 0.00 H new ATOM 969 N LYS A 61 15.111 12.363 -6.499 1.00 0.00 N ATOM 970 CA LYS A 61 16.296 13.271 -6.479 1.00 0.00 C ATOM 971 C LYS A 61 15.994 14.518 -5.644 1.00 0.00 C ATOM 972 O LYS A 61 14.896 14.604 -5.120 1.00 0.00 O ATOM 973 CB LYS A 61 16.531 13.649 -7.942 1.00 0.00 C ATOM 974 CG LYS A 61 17.483 12.638 -8.585 1.00 0.00 C ATOM 975 CD LYS A 61 17.375 12.731 -10.107 1.00 0.00 C ATOM 976 CE LYS A 61 18.725 12.387 -10.739 1.00 0.00 C ATOM 977 NZ LYS A 61 18.742 13.121 -12.035 1.00 0.00 N ATOM 978 OXT LYS A 61 16.866 15.365 -5.542 1.00 0.00 O ATOM 0 H LYS A 61 14.236 12.799 -6.792 1.00 0.00 H new ATOM 0 HA LYS A 61 17.171 12.797 -6.035 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.584 13.666 -8.481 1.00 0.00 H new ATOM 0 HB3 LYS A 61 16.952 14.652 -8.006 1.00 0.00 H new ATOM 0 HG2 LYS A 61 18.507 12.836 -8.270 1.00 0.00 H new ATOM 0 HG3 LYS A 61 17.237 11.629 -8.253 1.00 0.00 H new ATOM 0 HD2 LYS A 61 16.607 12.047 -10.470 1.00 0.00 H new ATOM 0 HD3 LYS A 61 17.071 13.736 -10.399 1.00 0.00 H new ATOM 0 HE2 LYS A 61 19.551 12.697 -10.099 1.00 0.00 H new ATOM 0 HE3 LYS A 61 18.827 11.313 -10.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 19.639 12.934 -12.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 17.949 12.800 -12.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 18.651 14.142 -11.857 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.664 2.078 -0.177 1.00 0.00 ZN