USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=21 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 Set 1.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= -1.22 USER MOD Single : A 1 MET CE :methyl -147:sc=-0.000201 (180deg=-0.108) USER MOD Single : A 1 MET N :NH3+ 142:sc= 0.0186 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 165:sc= 0.0175 (180deg=0.0042) 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= -0.0829 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= -2.52! K(o=-2.5!,f=-1.9) 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+ -155:sc= -0.23 (180deg=-0.639) USER MOD Single : A 23 THR OG1 : rot 64:sc= 0.716 USER MOD Single : A 25 CYS SG : rot 166:sc= 0.213 USER MOD Single : A 26 SER OG : rot 180:sc= 0 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= -0.515 K(o=-0.51,f=-2.3!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 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 -158:sc= -6.08! (180deg=-6.44!) USER MOD Single : A 45 GLN : amide:sc= -0.162 K(o=-0.16,f=-1.8!) USER MOD Single : A 47 GLN : amide:sc= -0.0584 K(o=-0.058,f=-0.88) 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 85:sc= 0.631 USER MOD Single : A 54 THR OG1 : rot -97:sc= -0.222 USER MOD Single : A 58 GLN : amide:sc=-0.00951 K(o=-0.0095,f=-3.8!) USER MOD Single : A 59 GLN : amide:sc= -0.321 K(o=-0.32,f=-1) USER MOD Single : A 61 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.186) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.338 9.965 -15.409 1.00 0.00 N ATOM 2 CA MET A 1 -1.010 9.341 -15.546 1.00 0.00 C ATOM 3 C MET A 1 -2.020 10.062 -14.635 1.00 0.00 C ATOM 4 O MET A 1 -1.688 10.415 -13.521 1.00 0.00 O ATOM 5 CB MET A 1 -0.821 7.892 -15.097 1.00 0.00 C ATOM 6 CG MET A 1 -2.126 7.119 -15.293 1.00 0.00 C ATOM 7 SD MET A 1 -2.239 6.552 -17.007 1.00 0.00 S ATOM 8 CE MET A 1 -3.963 6.003 -16.951 1.00 0.00 C ATOM 0 H1 MET A 1 1.068 9.225 -15.441 1.00 0.00 H new ATOM 0 H2 MET A 1 0.491 10.636 -16.189 1.00 0.00 H new ATOM 0 H3 MET A 1 0.396 10.469 -14.501 1.00 0.00 H new ATOM 0 HA MET A 1 -1.396 9.405 -16.563 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.020 7.425 -15.670 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.523 7.862 -14.049 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.162 6.267 -14.614 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.978 7.755 -15.052 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.093 5.143 -17.608 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.222 5.722 -15.930 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.614 6.813 -17.281 1.00 0.00 H new ATOM 20 N PRO A 2 -3.226 10.264 -15.128 1.00 0.00 N ATOM 21 CA PRO A 2 -4.260 10.953 -14.314 1.00 0.00 C ATOM 22 C PRO A 2 -4.761 10.031 -13.189 1.00 0.00 C ATOM 23 O PRO A 2 -4.696 8.824 -13.304 1.00 0.00 O ATOM 24 CB PRO A 2 -5.376 11.244 -15.315 1.00 0.00 C ATOM 25 CG PRO A 2 -5.209 10.221 -16.391 1.00 0.00 C ATOM 26 CD PRO A 2 -3.741 9.885 -16.457 1.00 0.00 C ATOM 0 HA PRO A 2 -3.888 11.854 -13.826 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.357 11.166 -14.846 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.293 12.254 -15.715 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.799 9.331 -16.171 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.559 10.607 -17.348 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.583 8.826 -16.659 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.240 10.439 -17.251 1.00 0.00 H new ATOM 34 N LYS A 3 -5.264 10.593 -12.103 1.00 0.00 N ATOM 35 CA LYS A 3 -5.774 9.756 -10.963 1.00 0.00 C ATOM 36 C LYS A 3 -4.667 8.832 -10.425 1.00 0.00 C ATOM 37 O LYS A 3 -3.679 8.584 -11.090 1.00 0.00 O ATOM 38 CB LYS A 3 -6.945 8.938 -11.523 1.00 0.00 C ATOM 39 CG LYS A 3 -8.012 9.884 -12.084 1.00 0.00 C ATOM 40 CD LYS A 3 -9.386 9.214 -12.003 1.00 0.00 C ATOM 41 CE LYS A 3 -9.711 8.545 -13.340 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.837 7.616 -13.042 1.00 0.00 N ATOM 0 H LYS A 3 -5.342 11.600 -11.961 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.093 10.379 -10.127 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.591 8.267 -12.306 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.374 8.314 -10.739 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.017 10.817 -11.521 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.780 10.137 -13.118 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.394 8.474 -11.203 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.149 9.954 -11.760 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.995 9.282 -14.091 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.848 8.007 -13.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.282 7.313 -13.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.475 6.783 -12.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.541 8.102 -12.451 1.00 0.00 H new ATOM 56 N PHE A 4 -4.816 8.327 -9.215 1.00 0.00 N ATOM 57 CA PHE A 4 -3.767 7.431 -8.639 1.00 0.00 C ATOM 58 C PHE A 4 -4.342 6.023 -8.391 1.00 0.00 C ATOM 59 O PHE A 4 -5.543 5.842 -8.348 1.00 0.00 O ATOM 60 CB PHE A 4 -3.365 8.095 -7.318 1.00 0.00 C ATOM 61 CG PHE A 4 -2.278 7.287 -6.649 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.587 6.475 -5.553 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.964 7.348 -7.126 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.583 5.724 -4.932 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.042 6.597 -6.506 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.268 5.784 -5.409 1.00 0.00 C ATOM 0 H PHE A 4 -5.618 8.500 -8.609 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.915 7.306 -9.308 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.015 9.110 -7.503 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.231 8.171 -6.660 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.602 6.428 -5.186 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.726 7.975 -7.973 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.822 5.098 -4.085 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.056 6.645 -6.874 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.507 5.203 -4.931 1.00 0.00 H new ATOM 76 N TYR A 5 -3.493 5.026 -8.231 1.00 0.00 N ATOM 77 CA TYR A 5 -3.996 3.638 -7.993 1.00 0.00 C ATOM 78 C TYR A 5 -3.188 2.966 -6.867 1.00 0.00 C ATOM 79 O TYR A 5 -1.973 3.027 -6.856 1.00 0.00 O ATOM 80 CB TYR A 5 -3.766 2.915 -9.323 1.00 0.00 C ATOM 81 CG TYR A 5 -4.267 1.493 -9.228 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.413 0.428 -9.542 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.584 1.239 -8.830 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.878 -0.890 -9.457 1.00 0.00 C ATOM 85 CE2 TYR A 5 -6.049 -0.077 -8.745 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.196 -1.143 -9.059 1.00 0.00 C ATOM 87 OH TYR A 5 -5.654 -2.441 -8.974 1.00 0.00 O ATOM 0 H TYR A 5 -2.478 5.119 -8.256 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.042 3.618 -7.686 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.284 3.439 -10.126 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.705 2.920 -9.571 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.396 0.623 -9.850 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.242 2.060 -8.588 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.220 -1.711 -9.699 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.066 -0.272 -8.437 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.590 -2.439 -8.682 1.00 0.00 H new ATOM 97 N CYS A 6 -3.848 2.320 -5.923 1.00 0.00 N ATOM 98 CA CYS A 6 -3.099 1.646 -4.816 1.00 0.00 C ATOM 99 C CYS A 6 -3.269 0.122 -4.909 1.00 0.00 C ATOM 100 O CYS A 6 -4.239 -0.422 -4.416 1.00 0.00 O ATOM 101 CB CYS A 6 -3.721 2.169 -3.516 1.00 0.00 C ATOM 102 SG CYS A 6 -2.749 1.578 -2.108 1.00 0.00 S ATOM 0 H CYS A 6 -4.863 2.234 -5.876 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.031 1.857 -4.866 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.746 3.259 -3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.752 1.827 -3.430 1.00 0.00 H new ATOM 107 N ASP A 7 -2.336 -0.579 -5.530 1.00 0.00 N ATOM 108 CA ASP A 7 -2.472 -2.083 -5.630 1.00 0.00 C ATOM 109 C ASP A 7 -2.701 -2.695 -4.232 1.00 0.00 C ATOM 110 O ASP A 7 -3.444 -3.647 -4.087 1.00 0.00 O ATOM 111 CB ASP A 7 -1.160 -2.611 -6.238 1.00 0.00 C ATOM 112 CG ASP A 7 0.025 -2.197 -5.361 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.575 -3.060 -4.698 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.360 -1.025 -5.368 1.00 0.00 O ATOM 0 H ASP A 7 -1.501 -0.186 -5.965 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.325 -2.356 -6.250 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.199 -3.697 -6.322 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.032 -2.218 -7.246 1.00 0.00 H new ATOM 119 N TYR A 8 -2.081 -2.150 -3.202 1.00 0.00 N ATOM 120 CA TYR A 8 -2.296 -2.712 -1.818 1.00 0.00 C ATOM 121 C TYR A 8 -3.784 -2.608 -1.429 1.00 0.00 C ATOM 122 O TYR A 8 -4.292 -3.441 -0.702 1.00 0.00 O ATOM 123 CB TYR A 8 -1.443 -1.865 -0.856 1.00 0.00 C ATOM 124 CG TYR A 8 0.020 -2.029 -1.193 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.697 -3.195 -0.823 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.700 -1.011 -1.874 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.053 -3.347 -1.134 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.056 -1.162 -2.186 1.00 0.00 C ATOM 129 CZ TYR A 8 2.734 -2.331 -1.816 1.00 0.00 C ATOM 130 OH TYR A 8 4.070 -2.480 -2.123 1.00 0.00 O ATOM 0 H TYR A 8 -1.446 -1.354 -3.256 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.011 -3.763 -1.776 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.728 -0.815 -0.930 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.625 -2.172 0.174 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.173 -3.979 -0.297 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.178 -0.109 -2.158 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.575 -4.248 -0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.580 -0.377 -2.712 1.00 0.00 H new ATOM 0 HH TYR A 8 4.387 -1.683 -2.598 1.00 0.00 H new ATOM 140 N CYS A 9 -4.489 -1.594 -1.899 1.00 0.00 N ATOM 141 CA CYS A 9 -5.942 -1.459 -1.538 1.00 0.00 C ATOM 142 C CYS A 9 -6.874 -1.999 -2.648 1.00 0.00 C ATOM 143 O CYS A 9 -8.076 -2.036 -2.464 1.00 0.00 O ATOM 144 CB CYS A 9 -6.175 0.045 -1.350 1.00 0.00 C ATOM 145 SG CYS A 9 -5.537 0.557 0.261 1.00 0.00 S ATOM 0 H CYS A 9 -4.123 -0.864 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.169 -2.039 -0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.678 0.603 -2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.239 0.270 -1.420 1.00 0.00 H new ATOM 150 N ASP A 10 -6.356 -2.414 -3.798 1.00 0.00 N ATOM 151 CA ASP A 10 -7.251 -2.933 -4.887 1.00 0.00 C ATOM 152 C ASP A 10 -8.343 -1.901 -5.219 1.00 0.00 C ATOM 153 O ASP A 10 -9.484 -2.255 -5.455 1.00 0.00 O ATOM 154 CB ASP A 10 -7.873 -4.219 -4.333 1.00 0.00 C ATOM 155 CG ASP A 10 -8.348 -5.098 -5.492 1.00 0.00 C ATOM 156 OD1 ASP A 10 -8.828 -4.547 -6.469 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.224 -6.306 -5.381 1.00 0.00 O ATOM 0 H ASP A 10 -5.360 -2.413 -4.020 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.701 -3.120 -5.809 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.143 -4.758 -3.730 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.711 -3.978 -3.679 1.00 0.00 H new ATOM 162 N THR A 11 -8.005 -0.627 -5.241 1.00 0.00 N ATOM 163 CA THR A 11 -9.024 0.418 -5.559 1.00 0.00 C ATOM 164 C THR A 11 -8.391 1.528 -6.411 1.00 0.00 C ATOM 165 O THR A 11 -7.193 1.537 -6.626 1.00 0.00 O ATOM 166 CB THR A 11 -9.483 0.964 -4.201 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.466 1.970 -4.408 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.294 1.562 -3.443 1.00 0.00 C ATOM 0 H THR A 11 -7.067 -0.273 -5.052 1.00 0.00 H new ATOM 0 HA THR A 11 -9.861 0.019 -6.131 1.00 0.00 H new ATOM 0 HB THR A 11 -9.905 0.149 -3.612 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.763 2.320 -3.542 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.632 1.946 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.541 0.791 -3.281 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.862 2.375 -4.027 1.00 0.00 H new ATOM 176 N TYR A 12 -9.179 2.459 -6.901 1.00 0.00 N ATOM 177 CA TYR A 12 -8.608 3.552 -7.740 1.00 0.00 C ATOM 178 C TYR A 12 -8.878 4.923 -7.099 1.00 0.00 C ATOM 179 O TYR A 12 -9.977 5.193 -6.652 1.00 0.00 O ATOM 180 CB TYR A 12 -9.336 3.432 -9.076 1.00 0.00 C ATOM 181 CG TYR A 12 -8.515 4.083 -10.161 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.854 5.356 -10.632 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.413 3.409 -10.697 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.088 5.954 -11.640 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.648 4.004 -11.704 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.984 5.279 -12.177 1.00 0.00 C ATOM 187 OH TYR A 12 -6.229 5.867 -13.170 1.00 0.00 O ATOM 0 H TYR A 12 -10.187 2.505 -6.754 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.527 3.468 -7.849 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.506 2.382 -9.316 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.315 3.907 -9.012 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.705 5.877 -10.219 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.153 2.427 -10.332 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.349 6.937 -12.004 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.798 3.481 -12.117 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.501 5.264 -13.428 1.00 0.00 H new ATOM 197 N LEU A 13 -7.890 5.797 -7.057 1.00 0.00 N ATOM 198 CA LEU A 13 -8.118 7.151 -6.451 1.00 0.00 C ATOM 199 C LEU A 13 -8.462 8.156 -7.560 1.00 0.00 C ATOM 200 O LEU A 13 -8.264 7.879 -8.727 1.00 0.00 O ATOM 201 CB LEU A 13 -6.803 7.538 -5.755 1.00 0.00 C ATOM 202 CG LEU A 13 -6.716 6.840 -4.392 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.916 5.535 -4.524 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.027 7.770 -3.383 1.00 0.00 C ATOM 0 H LEU A 13 -6.948 5.631 -7.412 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.945 7.147 -5.741 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.954 7.252 -6.376 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.753 8.619 -5.625 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.722 6.607 -4.042 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.858 5.044 -3.553 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.412 4.875 -5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.910 5.759 -4.878 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.965 7.274 -2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.023 8.007 -3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.603 8.690 -3.283 1.00 0.00 H new ATOM 216 N THR A 14 -8.979 9.319 -7.215 1.00 0.00 N ATOM 217 CA THR A 14 -9.332 10.321 -8.279 1.00 0.00 C ATOM 218 C THR A 14 -8.245 11.408 -8.435 1.00 0.00 C ATOM 219 O THR A 14 -8.158 12.036 -9.473 1.00 0.00 O ATOM 220 CB THR A 14 -10.680 10.939 -7.858 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.145 11.792 -8.894 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.531 11.751 -6.564 1.00 0.00 C ATOM 0 H THR A 14 -9.169 9.613 -6.257 1.00 0.00 H new ATOM 0 HA THR A 14 -9.403 9.836 -9.253 1.00 0.00 H new ATOM 0 HB THR A 14 -11.392 10.133 -7.682 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.003 12.187 -8.632 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.496 12.177 -6.288 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.180 11.099 -5.764 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.811 12.555 -6.720 1.00 0.00 H new ATOM 230 N HIS A 15 -7.418 11.644 -7.432 1.00 0.00 N ATOM 231 CA HIS A 15 -6.363 12.693 -7.572 1.00 0.00 C ATOM 232 C HIS A 15 -4.966 12.060 -7.474 1.00 0.00 C ATOM 233 O HIS A 15 -4.766 11.106 -6.746 1.00 0.00 O ATOM 234 CB HIS A 15 -6.596 13.653 -6.404 1.00 0.00 C ATOM 235 CG HIS A 15 -7.952 14.292 -6.536 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.412 14.814 -7.735 1.00 0.00 N ATOM 237 CD2 HIS A 15 -8.957 14.503 -5.625 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.644 15.308 -7.516 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.026 15.144 -6.247 1.00 0.00 N ATOM 0 H HIS A 15 -7.433 11.158 -6.536 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.416 13.201 -8.535 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.527 13.115 -5.459 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.822 14.420 -6.391 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.924 14.216 -4.584 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.251 15.780 -8.275 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.910 15.427 -5.824 1.00 0.00 H new ATOM 247 N ASP A 16 -3.997 12.582 -8.198 1.00 0.00 N ATOM 248 CA ASP A 16 -2.622 12.008 -8.135 1.00 0.00 C ATOM 249 C ASP A 16 -1.609 13.128 -7.841 1.00 0.00 C ATOM 250 O ASP A 16 -1.129 13.785 -8.746 1.00 0.00 O ATOM 251 CB ASP A 16 -2.387 11.403 -9.521 1.00 0.00 C ATOM 252 CG ASP A 16 -0.974 10.817 -9.604 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.595 10.104 -8.689 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.297 11.093 -10.581 1.00 0.00 O ATOM 0 H ASP A 16 -4.105 13.378 -8.826 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.508 11.262 -7.348 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.124 10.625 -9.717 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.518 12.167 -10.287 1.00 0.00 H new ATOM 259 N SER A 17 -1.288 13.356 -6.585 1.00 0.00 N ATOM 260 CA SER A 17 -0.317 14.439 -6.242 1.00 0.00 C ATOM 261 C SER A 17 0.541 14.018 -5.037 1.00 0.00 C ATOM 262 O SER A 17 0.352 12.945 -4.500 1.00 0.00 O ATOM 263 CB SER A 17 -1.191 15.648 -5.893 1.00 0.00 C ATOM 264 OG SER A 17 -0.750 16.775 -6.638 1.00 0.00 O ATOM 0 H SER A 17 -1.658 12.838 -5.788 1.00 0.00 H new ATOM 0 HA SER A 17 0.373 14.657 -7.057 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.236 15.434 -6.119 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.133 15.858 -4.825 1.00 0.00 H new ATOM 0 HG SER A 17 -1.308 17.551 -6.419 1.00 0.00 H new ATOM 270 N PRO A 18 1.458 14.875 -4.640 1.00 0.00 N ATOM 271 CA PRO A 18 2.329 14.553 -3.482 1.00 0.00 C ATOM 272 C PRO A 18 1.532 14.586 -2.161 1.00 0.00 C ATOM 273 O PRO A 18 1.885 13.905 -1.215 1.00 0.00 O ATOM 274 CB PRO A 18 3.396 15.645 -3.513 1.00 0.00 C ATOM 275 CG PRO A 18 2.761 16.787 -4.237 1.00 0.00 C ATOM 276 CD PRO A 18 1.772 16.198 -5.208 1.00 0.00 C ATOM 0 HA PRO A 18 2.754 13.551 -3.540 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.694 15.934 -2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.295 15.304 -4.026 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.262 17.457 -3.537 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.513 17.376 -4.762 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.879 16.818 -5.293 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.197 16.112 -6.208 1.00 0.00 H new ATOM 284 N SER A 19 0.458 15.353 -2.080 1.00 0.00 N ATOM 285 CA SER A 19 -0.337 15.388 -0.806 1.00 0.00 C ATOM 286 C SER A 19 -1.472 14.353 -0.868 1.00 0.00 C ATOM 287 O SER A 19 -1.732 13.663 0.100 1.00 0.00 O ATOM 288 CB SER A 19 -0.910 16.807 -0.696 1.00 0.00 C ATOM 289 OG SER A 19 0.079 17.671 -0.152 1.00 0.00 O ATOM 0 H SER A 19 0.105 15.946 -2.831 1.00 0.00 H new ATOM 0 HA SER A 19 0.280 15.146 0.059 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.221 17.163 -1.678 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.797 16.806 -0.062 1.00 0.00 H new ATOM 0 HG SER A 19 -0.283 18.579 -0.082 1.00 0.00 H new ATOM 295 N VAL A 20 -2.148 14.230 -1.995 1.00 0.00 N ATOM 296 CA VAL A 20 -3.265 13.217 -2.086 1.00 0.00 C ATOM 297 C VAL A 20 -2.702 11.806 -1.851 1.00 0.00 C ATOM 298 O VAL A 20 -3.194 11.074 -1.013 1.00 0.00 O ATOM 299 CB VAL A 20 -3.860 13.330 -3.504 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.001 12.317 -3.677 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.402 14.748 -3.717 1.00 0.00 C ATOM 0 H VAL A 20 -1.981 14.775 -2.841 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.032 13.402 -1.334 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.081 13.119 -4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.415 12.404 -4.681 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.617 11.308 -3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.782 12.519 -2.944 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.823 14.830 -4.719 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.177 14.956 -2.980 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.592 15.468 -3.604 1.00 0.00 H new ATOM 311 N ARG A 21 -1.669 11.414 -2.577 1.00 0.00 N ATOM 312 CA ARG A 21 -1.089 10.035 -2.367 1.00 0.00 C ATOM 313 C ARG A 21 -0.684 9.866 -0.894 1.00 0.00 C ATOM 314 O ARG A 21 -1.068 8.906 -0.252 1.00 0.00 O ATOM 315 CB ARG A 21 0.148 9.927 -3.272 1.00 0.00 C ATOM 316 CG ARG A 21 -0.294 9.667 -4.713 1.00 0.00 C ATOM 317 CD ARG A 21 0.831 10.063 -5.673 1.00 0.00 C ATOM 318 NE ARG A 21 1.970 9.168 -5.324 1.00 0.00 N ATOM 319 CZ ARG A 21 2.973 9.629 -4.628 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.556 10.741 -4.985 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.391 8.981 -3.576 1.00 0.00 N ATOM 0 H ARG A 21 -1.210 11.977 -3.293 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.814 9.259 -2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.731 10.846 -3.220 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.794 9.120 -2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.544 8.614 -4.843 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.195 10.238 -4.937 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.528 9.930 -6.712 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.102 11.112 -5.552 1.00 0.00 H new ATOM 0 HE ARG A 21 1.966 8.195 -5.629 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.227 11.248 -5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.340 11.103 -4.442 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.934 8.113 -3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.175 9.342 -3.033 1.00 0.00 H new ATOM 335 N LYS A 22 0.065 10.803 -0.342 1.00 0.00 N ATOM 336 CA LYS A 22 0.452 10.680 1.110 1.00 0.00 C ATOM 337 C LYS A 22 -0.825 10.706 1.960 1.00 0.00 C ATOM 338 O LYS A 22 -0.967 9.936 2.892 1.00 0.00 O ATOM 339 CB LYS A 22 1.342 11.888 1.445 1.00 0.00 C ATOM 340 CG LYS A 22 2.376 11.485 2.498 1.00 0.00 C ATOM 341 CD LYS A 22 3.590 12.412 2.404 1.00 0.00 C ATOM 342 CE LYS A 22 3.224 13.795 2.950 1.00 0.00 C ATOM 343 NZ LYS A 22 2.927 14.618 1.744 1.00 0.00 N ATOM 0 H LYS A 22 0.418 11.631 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 22 0.987 9.752 1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.844 12.244 0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.731 12.711 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.937 11.543 3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.683 10.450 2.344 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.423 11.995 2.970 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.918 12.494 1.368 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.361 13.742 3.614 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.044 14.222 3.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.083 15.623 1.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.554 14.331 0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.936 14.475 1.462 1.00 0.00 H new ATOM 357 N THR A 23 -1.780 11.565 1.630 1.00 0.00 N ATOM 358 CA THR A 23 -3.070 11.594 2.419 1.00 0.00 C ATOM 359 C THR A 23 -3.662 10.173 2.437 1.00 0.00 C ATOM 360 O THR A 23 -4.085 9.684 3.467 1.00 0.00 O ATOM 361 CB THR A 23 -4.011 12.570 1.685 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.456 13.876 1.724 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.386 12.587 2.358 1.00 0.00 C ATOM 0 H THR A 23 -1.723 12.235 0.863 1.00 0.00 H new ATOM 0 HA THR A 23 -2.922 11.917 3.449 1.00 0.00 H new ATOM 0 HB THR A 23 -4.124 12.243 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.612 13.888 1.226 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.041 13.280 1.830 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.818 11.587 2.329 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.280 12.907 3.395 1.00 0.00 H new ATOM 371 N HIS A 24 -3.655 9.493 1.304 1.00 0.00 N ATOM 372 CA HIS A 24 -4.178 8.085 1.277 1.00 0.00 C ATOM 373 C HIS A 24 -3.310 7.214 2.206 1.00 0.00 C ATOM 374 O HIS A 24 -3.812 6.348 2.899 1.00 0.00 O ATOM 375 CB HIS A 24 -4.053 7.599 -0.183 1.00 0.00 C ATOM 376 CG HIS A 24 -4.473 6.155 -0.276 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.789 5.768 -0.468 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.754 4.993 -0.167 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.819 4.421 -0.462 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.600 3.900 -0.280 1.00 0.00 N ATOM 0 H HIS A 24 -3.314 9.849 0.411 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.212 8.025 1.616 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.676 8.212 -0.835 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.025 7.711 -0.527 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.589 6.389 -0.591 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.686 4.937 -0.015 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.717 3.834 -0.589 1.00 0.00 H new ATOM 388 N CYS A 25 -2.008 7.436 2.226 1.00 0.00 N ATOM 389 CA CYS A 25 -1.117 6.618 3.111 1.00 0.00 C ATOM 390 C CYS A 25 -0.861 7.353 4.438 1.00 0.00 C ATOM 391 O CYS A 25 0.274 7.518 4.847 1.00 0.00 O ATOM 392 CB CYS A 25 0.192 6.463 2.329 1.00 0.00 C ATOM 393 SG CYS A 25 1.113 5.039 2.960 1.00 0.00 S ATOM 0 H CYS A 25 -1.531 8.145 1.669 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.562 5.655 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.020 6.330 1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.793 7.368 2.423 1.00 0.00 H new ATOM 0 HG CYS A 25 2.061 4.731 2.125 1.00 0.00 H new ATOM 399 N SER A 26 -1.900 7.791 5.119 1.00 0.00 N ATOM 400 CA SER A 26 -1.696 8.504 6.415 1.00 0.00 C ATOM 401 C SER A 26 -2.383 7.739 7.557 1.00 0.00 C ATOM 402 O SER A 26 -2.941 8.341 8.456 1.00 0.00 O ATOM 403 CB SER A 26 -2.345 9.874 6.218 1.00 0.00 C ATOM 404 OG SER A 26 -1.529 10.871 6.819 1.00 0.00 O ATOM 0 H SER A 26 -2.872 7.684 4.831 1.00 0.00 H new ATOM 0 HA SER A 26 -0.642 8.587 6.680 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.469 10.081 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.340 9.885 6.663 1.00 0.00 H new ATOM 0 HG SER A 26 -1.942 11.751 6.693 1.00 0.00 H new ATOM 410 N GLY A 27 -2.352 6.420 7.534 1.00 0.00 N ATOM 411 CA GLY A 27 -3.009 5.642 8.623 1.00 0.00 C ATOM 412 C GLY A 27 -2.168 4.401 8.949 1.00 0.00 C ATOM 413 O GLY A 27 -1.827 3.635 8.066 1.00 0.00 O ATOM 0 H GLY A 27 -1.902 5.860 6.810 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.119 6.263 9.512 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.012 5.344 8.317 1.00 0.00 H new ATOM 417 N ARG A 28 -1.840 4.182 10.208 1.00 0.00 N ATOM 418 CA ARG A 28 -1.027 2.960 10.566 1.00 0.00 C ATOM 419 C ARG A 28 -1.703 1.681 10.022 1.00 0.00 C ATOM 420 O ARG A 28 -1.033 0.709 9.723 1.00 0.00 O ATOM 421 CB ARG A 28 -0.965 2.915 12.103 1.00 0.00 C ATOM 422 CG ARG A 28 -0.136 1.711 12.556 1.00 0.00 C ATOM 423 CD ARG A 28 0.381 1.950 13.977 1.00 0.00 C ATOM 424 NE ARG A 28 0.755 0.601 14.483 1.00 0.00 N ATOM 425 CZ ARG A 28 -0.132 -0.138 15.091 1.00 0.00 C ATOM 426 NH1 ARG A 28 -0.753 -1.081 14.437 1.00 0.00 N ATOM 427 NH2 ARG A 28 -0.398 0.065 16.352 1.00 0.00 N ATOM 0 H ARG A 28 -2.094 4.783 10.992 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.030 3.011 10.129 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.524 3.836 12.485 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.972 2.850 12.514 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.743 0.806 12.526 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.701 1.556 11.875 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.238 2.623 13.977 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.384 2.408 14.604 1.00 0.00 H new ATOM 0 HE ARG A 28 1.705 0.254 14.354 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.545 -1.240 13.451 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.446 -1.659 14.912 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.088 0.802 16.863 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.092 -0.513 16.826 1.00 0.00 H new ATOM 441 N LYS A 29 -3.019 1.668 9.885 1.00 0.00 N ATOM 442 CA LYS A 29 -3.701 0.434 9.354 1.00 0.00 C ATOM 443 C LYS A 29 -3.184 0.102 7.944 1.00 0.00 C ATOM 444 O LYS A 29 -3.049 -1.056 7.594 1.00 0.00 O ATOM 445 CB LYS A 29 -5.206 0.743 9.303 1.00 0.00 C ATOM 446 CG LYS A 29 -5.990 -0.561 9.137 1.00 0.00 C ATOM 447 CD LYS A 29 -6.171 -1.226 10.503 1.00 0.00 C ATOM 448 CE LYS A 29 -7.341 -0.570 11.240 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.200 -1.011 12.656 1.00 0.00 N ATOM 0 H LYS A 29 -3.639 2.445 10.114 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.498 -0.426 9.993 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.515 1.252 10.216 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.422 1.417 8.474 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.962 -0.358 8.688 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.460 -1.233 8.461 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.358 -2.292 10.378 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.258 -1.129 11.090 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.300 0.516 11.159 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.297 -0.885 10.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.968 -0.601 13.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.250 -2.049 12.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.284 -0.691 13.030 1.00 0.00 H new ATOM 463 N HIS A 30 -2.898 1.100 7.122 1.00 0.00 N ATOM 464 CA HIS A 30 -2.395 0.801 5.725 1.00 0.00 C ATOM 465 C HIS A 30 -1.196 -0.164 5.782 1.00 0.00 C ATOM 466 O HIS A 30 -1.092 -1.070 4.976 1.00 0.00 O ATOM 467 CB HIS A 30 -1.959 2.141 5.113 1.00 0.00 C ATOM 468 CG HIS A 30 -2.017 2.049 3.612 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.890 1.840 2.834 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.066 2.135 2.733 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.285 1.810 1.547 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.606 1.986 1.429 1.00 0.00 N ATOM 0 H HIS A 30 -2.988 2.090 7.351 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.174 0.328 5.127 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.609 2.942 5.464 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.947 2.388 5.434 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.065 1.729 3.174 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.097 2.295 3.012 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.617 1.662 0.712 1.00 0.00 H new ATOM 480 N LYS A 31 -0.298 0.010 6.735 1.00 0.00 N ATOM 481 CA LYS A 31 0.874 -0.931 6.825 1.00 0.00 C ATOM 482 C LYS A 31 0.360 -2.344 7.124 1.00 0.00 C ATOM 483 O LYS A 31 0.634 -3.273 6.388 1.00 0.00 O ATOM 484 CB LYS A 31 1.768 -0.431 7.972 1.00 0.00 C ATOM 485 CG LYS A 31 3.021 -1.305 8.062 1.00 0.00 C ATOM 486 CD LYS A 31 4.116 -0.552 8.819 1.00 0.00 C ATOM 487 CE LYS A 31 4.023 -0.878 10.312 1.00 0.00 C ATOM 488 NZ LYS A 31 4.974 0.061 10.970 1.00 0.00 N ATOM 0 H LYS A 31 -0.325 0.747 7.440 1.00 0.00 H new ATOM 0 HA LYS A 31 1.437 -0.961 5.892 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.048 0.608 7.802 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.221 -0.463 8.914 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.789 -2.240 8.572 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.368 -1.565 7.062 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.097 -0.833 8.435 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.008 0.521 8.663 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.008 -0.738 10.684 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.294 -1.916 10.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.967 -0.101 11.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.933 -0.100 10.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.687 1.041 10.772 1.00 0.00 H new ATOM 502 N GLU A 32 -0.408 -2.514 8.185 1.00 0.00 N ATOM 503 CA GLU A 32 -0.956 -3.885 8.491 1.00 0.00 C ATOM 504 C GLU A 32 -1.826 -4.354 7.312 1.00 0.00 C ATOM 505 O GLU A 32 -1.793 -5.510 6.935 1.00 0.00 O ATOM 506 CB GLU A 32 -1.810 -3.755 9.762 1.00 0.00 C ATOM 507 CG GLU A 32 -0.933 -3.990 10.993 1.00 0.00 C ATOM 508 CD GLU A 32 -1.820 -4.257 12.211 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.800 -5.373 12.701 1.00 0.00 O ATOM 510 OE2 GLU A 32 -2.507 -3.339 12.630 1.00 0.00 O ATOM 0 H GLU A 32 -0.675 -1.779 8.840 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.157 -4.611 8.641 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.263 -2.765 9.809 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.626 -4.478 9.740 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.268 -4.837 10.822 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.302 -3.120 11.174 1.00 0.00 H new ATOM 517 N ASN A 33 -2.595 -3.460 6.712 1.00 0.00 N ATOM 518 CA ASN A 33 -3.450 -3.872 5.539 1.00 0.00 C ATOM 519 C ASN A 33 -2.565 -4.477 4.434 1.00 0.00 C ATOM 520 O ASN A 33 -2.944 -5.441 3.796 1.00 0.00 O ATOM 521 CB ASN A 33 -4.138 -2.594 5.026 1.00 0.00 C ATOM 522 CG ASN A 33 -5.362 -2.284 5.897 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.912 -3.169 6.521 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.819 -1.058 5.969 1.00 0.00 N ATOM 0 H ASN A 33 -2.666 -2.478 6.980 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.185 -4.623 5.828 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.440 -1.758 5.052 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.442 -2.724 3.987 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.633 -0.850 6.547 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.361 -0.311 5.447 1.00 0.00 H new ATOM 531 N VAL A 34 -1.385 -3.926 4.204 1.00 0.00 N ATOM 532 CA VAL A 34 -0.491 -4.502 3.133 1.00 0.00 C ATOM 533 C VAL A 34 -0.158 -5.967 3.467 1.00 0.00 C ATOM 534 O VAL A 34 -0.112 -6.804 2.585 1.00 0.00 O ATOM 535 CB VAL A 34 0.782 -3.631 3.110 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.830 -4.227 2.154 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.403 -2.224 2.640 1.00 0.00 C ATOM 0 H VAL A 34 -1.009 -3.119 4.701 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.973 -4.496 2.155 1.00 0.00 H new ATOM 0 HB VAL A 34 1.211 -3.595 4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.720 -3.598 2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.096 -5.231 2.485 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.418 -4.275 1.146 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.293 -1.595 2.618 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.027 -2.278 1.640 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.327 -1.795 3.327 1.00 0.00 H new ATOM 547 N LYS A 35 0.062 -6.295 4.729 1.00 0.00 N ATOM 548 CA LYS A 35 0.376 -7.731 5.082 1.00 0.00 C ATOM 549 C LYS A 35 -0.753 -8.639 4.579 1.00 0.00 C ATOM 550 O LYS A 35 -0.506 -9.626 3.914 1.00 0.00 O ATOM 551 CB LYS A 35 0.475 -7.805 6.614 1.00 0.00 C ATOM 552 CG LYS A 35 1.890 -7.424 7.054 1.00 0.00 C ATOM 553 CD LYS A 35 2.149 -7.964 8.462 1.00 0.00 C ATOM 554 CE LYS A 35 3.653 -8.154 8.667 1.00 0.00 C ATOM 555 NZ LYS A 35 3.945 -9.514 8.134 1.00 0.00 N ATOM 0 H LYS A 35 0.039 -5.646 5.515 1.00 0.00 H new ATOM 0 HA LYS A 35 1.308 -8.059 4.621 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.252 -7.132 7.069 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.235 -8.812 6.956 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.621 -7.832 6.356 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.007 -6.340 7.041 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.754 -7.273 9.206 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.630 -8.912 8.601 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.223 -7.391 8.137 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.921 -8.077 9.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.959 -9.718 8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.393 -10.220 8.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.686 -9.555 7.127 1.00 0.00 H new ATOM 569 N ASP A 36 -1.994 -8.301 4.869 1.00 0.00 N ATOM 570 CA ASP A 36 -3.133 -9.154 4.373 1.00 0.00 C ATOM 571 C ASP A 36 -3.079 -9.287 2.836 1.00 0.00 C ATOM 572 O ASP A 36 -3.547 -10.268 2.289 1.00 0.00 O ATOM 573 CB ASP A 36 -4.433 -8.449 4.793 1.00 0.00 C ATOM 574 CG ASP A 36 -5.630 -9.325 4.426 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.274 -9.825 5.334 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.885 -9.482 3.243 1.00 0.00 O ATOM 0 H ASP A 36 -2.265 -7.485 5.418 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.074 -10.158 4.794 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.425 -8.257 5.866 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.511 -7.482 4.297 1.00 0.00 H new ATOM 581 N TYR A 37 -2.520 -8.315 2.129 1.00 0.00 N ATOM 582 CA TYR A 37 -2.462 -8.433 0.629 1.00 0.00 C ATOM 583 C TYR A 37 -1.392 -9.454 0.209 1.00 0.00 C ATOM 584 O TYR A 37 -1.666 -10.345 -0.574 1.00 0.00 O ATOM 585 CB TYR A 37 -2.105 -7.039 0.089 1.00 0.00 C ATOM 586 CG TYR A 37 -2.210 -7.042 -1.418 1.00 0.00 C ATOM 587 CD1 TYR A 37 -3.387 -6.606 -2.039 1.00 0.00 C ATOM 588 CD2 TYR A 37 -1.130 -7.481 -2.193 1.00 0.00 C ATOM 589 CE1 TYR A 37 -3.483 -6.609 -3.436 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.227 -7.484 -3.590 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.403 -7.048 -4.211 1.00 0.00 C ATOM 592 OH TYR A 37 -2.499 -7.051 -5.588 1.00 0.00 O ATOM 0 H TYR A 37 -2.112 -7.466 2.519 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.416 -8.778 0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.777 -6.291 0.510 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.094 -6.767 0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.220 -6.268 -1.441 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -0.222 -7.817 -1.714 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.390 -6.273 -3.916 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.394 -7.823 -4.188 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.662 -7.384 -5.974 1.00 0.00 H new ATOM 602 N TYR A 38 -0.177 -9.343 0.716 1.00 0.00 N ATOM 603 CA TYR A 38 0.882 -10.333 0.320 1.00 0.00 C ATOM 604 C TYR A 38 1.063 -11.429 1.392 1.00 0.00 C ATOM 605 O TYR A 38 2.153 -11.928 1.589 1.00 0.00 O ATOM 606 CB TYR A 38 2.178 -9.520 0.078 1.00 0.00 C ATOM 607 CG TYR A 38 2.783 -8.993 1.370 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.720 -9.761 2.073 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.426 -7.724 1.846 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.293 -9.265 3.249 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.998 -7.230 3.022 1.00 0.00 C ATOM 612 CZ TYR A 38 3.931 -8.000 3.725 1.00 0.00 C ATOM 613 OH TYR A 38 4.496 -7.511 4.885 1.00 0.00 O ATOM 0 H TYR A 38 0.120 -8.623 1.374 1.00 0.00 H new ATOM 0 HA TYR A 38 0.600 -10.869 -0.587 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.908 -10.149 -0.432 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.960 -8.683 -0.585 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.001 -10.737 1.707 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.708 -7.127 1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 38 5.015 -9.859 3.790 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.719 -6.253 3.388 1.00 0.00 H new ATOM 0 HH TYR A 38 4.136 -6.619 5.073 1.00 0.00 H new ATOM 623 N GLN A 39 0.002 -11.836 2.067 1.00 0.00 N ATOM 624 CA GLN A 39 0.148 -12.924 3.099 1.00 0.00 C ATOM 625 C GLN A 39 0.089 -14.299 2.418 1.00 0.00 C ATOM 626 O GLN A 39 0.836 -15.196 2.760 1.00 0.00 O ATOM 627 CB GLN A 39 -1.025 -12.763 4.078 1.00 0.00 C ATOM 628 CG GLN A 39 -0.750 -13.576 5.344 1.00 0.00 C ATOM 629 CD GLN A 39 0.051 -12.725 6.337 1.00 0.00 C ATOM 630 OE1 GLN A 39 -0.512 -11.916 7.046 1.00 0.00 O ATOM 631 NE2 GLN A 39 1.352 -12.869 6.422 1.00 0.00 N ATOM 0 H GLN A 39 -0.942 -11.468 1.950 1.00 0.00 H new ATOM 0 HA GLN A 39 1.102 -12.851 3.621 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.159 -11.711 4.331 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.951 -13.100 3.611 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.690 -13.893 5.796 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.195 -14.481 5.094 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.830 -13.547 5.829 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.886 -12.303 7.081 1.00 0.00 H new ATOM 640 N LYS A 40 -0.787 -14.471 1.451 1.00 0.00 N ATOM 641 CA LYS A 40 -0.882 -15.788 0.745 1.00 0.00 C ATOM 642 C LYS A 40 -0.480 -15.646 -0.737 1.00 0.00 C ATOM 643 O LYS A 40 -0.966 -16.373 -1.582 1.00 0.00 O ATOM 644 CB LYS A 40 -2.351 -16.174 0.846 1.00 0.00 C ATOM 645 CG LYS A 40 -2.477 -17.691 0.998 1.00 0.00 C ATOM 646 CD LYS A 40 -3.751 -18.023 1.779 1.00 0.00 C ATOM 647 CE LYS A 40 -3.774 -19.517 2.106 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.179 -19.800 2.512 1.00 0.00 N ATOM 0 H LYS A 40 -1.437 -13.757 1.123 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.218 -16.532 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.810 -15.674 1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.886 -15.842 -0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.506 -18.164 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.605 -18.089 1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.790 -17.438 2.698 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.630 -17.755 1.193 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.485 -20.115 1.242 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.075 -19.757 2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.275 -20.807 2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.424 -19.222 3.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.821 -19.569 1.727 1.00 0.00 H new ATOM 662 N TRP A 41 0.394 -14.715 -1.065 1.00 0.00 N ATOM 663 CA TRP A 41 0.810 -14.536 -2.509 1.00 0.00 C ATOM 664 C TRP A 41 1.251 -15.877 -3.123 1.00 0.00 C ATOM 665 O TRP A 41 0.745 -16.280 -4.154 1.00 0.00 O ATOM 666 CB TRP A 41 1.988 -13.541 -2.500 1.00 0.00 C ATOM 667 CG TRP A 41 2.359 -13.122 -3.899 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.566 -13.215 -4.999 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.610 -12.530 -4.353 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.258 -12.726 -6.092 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.521 -12.291 -5.745 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.804 -12.184 -3.696 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.579 -11.727 -6.458 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.871 -11.615 -4.410 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.758 -11.387 -5.790 1.00 0.00 C ATOM 0 H TRP A 41 0.836 -14.075 -0.405 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.021 -14.167 -3.110 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.720 -12.662 -1.913 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.850 -13.998 -2.014 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.560 -13.607 -5.017 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.881 -12.691 -7.039 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.901 -12.357 -2.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.487 -11.554 -7.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.783 -11.352 -3.895 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.581 -10.949 -6.335 1.00 0.00 H new ATOM 686 N MET A 42 2.182 -16.575 -2.503 1.00 0.00 N ATOM 687 CA MET A 42 2.633 -17.883 -3.068 1.00 0.00 C ATOM 688 C MET A 42 2.962 -18.874 -1.935 1.00 0.00 C ATOM 689 O MET A 42 2.236 -19.826 -1.720 1.00 0.00 O ATOM 690 CB MET A 42 3.880 -17.556 -3.892 1.00 0.00 C ATOM 691 CG MET A 42 3.484 -17.329 -5.352 1.00 0.00 C ATOM 692 SD MET A 42 4.911 -16.710 -6.276 1.00 0.00 S ATOM 693 CE MET A 42 4.822 -14.994 -5.707 1.00 0.00 C ATOM 0 H MET A 42 2.642 -16.293 -1.637 1.00 0.00 H new ATOM 0 HA MET A 42 1.863 -18.356 -3.677 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.368 -16.666 -3.494 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.599 -18.372 -3.822 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.129 -18.261 -5.792 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.662 -16.615 -5.410 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.338 -14.348 -6.417 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.778 -14.690 -5.631 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.296 -14.910 -4.729 1.00 0.00 H new ATOM 703 N GLU A 43 4.044 -18.667 -1.206 1.00 0.00 N ATOM 704 CA GLU A 43 4.393 -19.618 -0.093 1.00 0.00 C ATOM 705 C GLU A 43 5.580 -19.091 0.736 1.00 0.00 C ATOM 706 O GLU A 43 6.500 -19.827 1.038 1.00 0.00 O ATOM 707 CB GLU A 43 4.778 -20.926 -0.790 1.00 0.00 C ATOM 708 CG GLU A 43 4.478 -22.106 0.137 1.00 0.00 C ATOM 709 CD GLU A 43 4.246 -23.366 -0.700 1.00 0.00 C ATOM 710 OE1 GLU A 43 3.136 -23.871 -0.677 1.00 0.00 O ATOM 711 OE2 GLU A 43 5.183 -23.805 -1.346 1.00 0.00 O ATOM 0 H GLU A 43 4.692 -17.890 -1.333 1.00 0.00 H new ATOM 0 HA GLU A 43 3.560 -19.744 0.599 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.222 -21.031 -1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.836 -20.914 -1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.309 -22.262 0.826 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.598 -21.892 0.743 1.00 0.00 H new ATOM 718 N GLU A 44 5.570 -17.825 1.106 1.00 0.00 N ATOM 719 CA GLU A 44 6.709 -17.276 1.912 1.00 0.00 C ATOM 720 C GLU A 44 6.337 -15.919 2.537 1.00 0.00 C ATOM 721 O GLU A 44 5.185 -15.527 2.531 1.00 0.00 O ATOM 722 CB GLU A 44 7.854 -17.107 0.908 1.00 0.00 C ATOM 723 CG GLU A 44 9.170 -17.557 1.545 1.00 0.00 C ATOM 724 CD GLU A 44 10.057 -18.208 0.482 1.00 0.00 C ATOM 725 OE1 GLU A 44 11.136 -17.691 0.241 1.00 0.00 O ATOM 726 OE2 GLU A 44 9.643 -19.213 -0.072 1.00 0.00 O ATOM 0 H GLU A 44 4.830 -17.158 0.886 1.00 0.00 H new ATOM 0 HA GLU A 44 6.976 -17.934 2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.654 -17.694 0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.927 -16.065 0.597 1.00 0.00 H new ATOM 0 HG2 GLU A 44 9.682 -16.703 1.988 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.973 -18.263 2.351 1.00 0.00 H new ATOM 733 N GLN A 45 7.301 -15.198 3.074 1.00 0.00 N ATOM 734 CA GLN A 45 6.991 -13.873 3.690 1.00 0.00 C ATOM 735 C GLN A 45 7.685 -12.751 2.904 1.00 0.00 C ATOM 736 O GLN A 45 8.882 -12.793 2.688 1.00 0.00 O ATOM 737 CB GLN A 45 7.546 -13.954 5.113 1.00 0.00 C ATOM 738 CG GLN A 45 6.441 -14.407 6.070 1.00 0.00 C ATOM 739 CD GLN A 45 6.725 -13.863 7.474 1.00 0.00 C ATOM 740 OE1 GLN A 45 7.244 -12.774 7.618 1.00 0.00 O ATOM 741 NE2 GLN A 45 6.405 -14.576 8.529 1.00 0.00 N ATOM 0 H GLN A 45 8.282 -15.474 3.109 1.00 0.00 H new ATOM 0 HA GLN A 45 5.923 -13.654 3.684 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.381 -14.653 5.149 1.00 0.00 H new ATOM 0 HB3 GLN A 45 7.931 -12.981 5.420 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.473 -14.050 5.719 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.390 -15.496 6.094 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.969 -15.491 8.413 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.592 -14.215 9.464 1.00 0.00 H new ATOM 750 N ALA A 46 6.948 -11.747 2.471 1.00 0.00 N ATOM 751 CA ALA A 46 7.579 -10.633 1.700 1.00 0.00 C ATOM 752 C ALA A 46 7.456 -9.313 2.474 1.00 0.00 C ATOM 753 O ALA A 46 6.661 -8.459 2.126 1.00 0.00 O ATOM 754 CB ALA A 46 6.796 -10.567 0.388 1.00 0.00 C ATOM 0 H ALA A 46 5.943 -11.656 2.620 1.00 0.00 H new ATOM 0 HA ALA A 46 8.643 -10.798 1.530 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.200 -9.770 -0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.883 -11.519 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.746 -10.365 0.601 1.00 0.00 H new ATOM 760 N GLN A 47 8.239 -9.128 3.519 1.00 0.00 N ATOM 761 CA GLN A 47 8.157 -7.851 4.295 1.00 0.00 C ATOM 762 C GLN A 47 9.414 -6.995 4.054 1.00 0.00 C ATOM 763 O GLN A 47 9.883 -6.317 4.950 1.00 0.00 O ATOM 764 CB GLN A 47 8.062 -8.271 5.765 1.00 0.00 C ATOM 765 CG GLN A 47 7.009 -7.416 6.477 1.00 0.00 C ATOM 766 CD GLN A 47 7.446 -7.161 7.924 1.00 0.00 C ATOM 767 OE1 GLN A 47 8.170 -7.953 8.496 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.038 -6.085 8.550 1.00 0.00 N ATOM 0 H GLN A 47 8.923 -9.802 3.861 1.00 0.00 H new ATOM 0 HA GLN A 47 7.301 -7.247 3.994 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.797 -9.326 5.836 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.030 -8.152 6.251 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.880 -6.469 5.953 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.044 -7.922 6.462 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.431 -5.418 8.074 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.328 -5.914 9.513 1.00 0.00 H new ATOM 777 N SER A 48 9.959 -7.010 2.853 1.00 0.00 N ATOM 778 CA SER A 48 11.174 -6.185 2.568 1.00 0.00 C ATOM 779 C SER A 48 10.819 -5.054 1.588 1.00 0.00 C ATOM 780 O SER A 48 11.069 -3.895 1.860 1.00 0.00 O ATOM 781 CB SER A 48 12.180 -7.150 1.937 1.00 0.00 C ATOM 782 OG SER A 48 13.499 -6.724 2.251 1.00 0.00 O ATOM 0 H SER A 48 9.613 -7.557 2.065 1.00 0.00 H new ATOM 0 HA SER A 48 11.577 -5.718 3.466 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.014 -8.161 2.309 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.043 -7.181 0.856 1.00 0.00 H new ATOM 0 HG SER A 48 14.146 -7.341 1.850 1.00 0.00 H new ATOM 788 N LEU A 49 10.231 -5.378 0.451 1.00 0.00 N ATOM 789 CA LEU A 49 9.859 -4.299 -0.534 1.00 0.00 C ATOM 790 C LEU A 49 8.845 -3.299 0.074 1.00 0.00 C ATOM 791 O LEU A 49 8.727 -2.187 -0.406 1.00 0.00 O ATOM 792 CB LEU A 49 9.245 -5.004 -1.762 1.00 0.00 C ATOM 793 CG LEU A 49 7.969 -5.768 -1.359 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.824 -5.396 -2.306 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.218 -7.281 -1.440 1.00 0.00 C ATOM 0 H LEU A 49 9.996 -6.329 0.166 1.00 0.00 H new ATOM 0 HA LEU A 49 10.742 -3.722 -0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.009 -4.269 -2.531 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.970 -5.695 -2.193 1.00 0.00 H new ATOM 0 HG LEU A 49 7.703 -5.498 -0.337 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.923 -5.938 -2.018 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.637 -4.324 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.096 -5.661 -3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.312 -7.815 -1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.491 -7.551 -2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.028 -7.553 -0.764 1.00 0.00 H new ATOM 807 N ILE A 50 8.117 -3.665 1.116 1.00 0.00 N ATOM 808 CA ILE A 50 7.131 -2.691 1.711 1.00 0.00 C ATOM 809 C ILE A 50 7.891 -1.547 2.405 1.00 0.00 C ATOM 810 O ILE A 50 7.580 -0.387 2.207 1.00 0.00 O ATOM 811 CB ILE A 50 6.288 -3.482 2.735 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.522 -4.611 2.022 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.290 -2.546 3.430 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.577 -4.029 0.964 1.00 0.00 C ATOM 0 H ILE A 50 8.162 -4.577 1.571 1.00 0.00 H new ATOM 0 HA ILE A 50 6.491 -2.250 0.946 1.00 0.00 H new ATOM 0 HB ILE A 50 6.955 -3.913 3.481 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.227 -5.297 1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.952 -5.189 2.750 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.700 -3.113 4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.833 -1.755 3.948 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.627 -2.104 2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.042 -4.839 0.468 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.861 -3.362 1.443 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.155 -3.472 0.227 1.00 0.00 H new ATOM 826 N ASP A 51 8.883 -1.858 3.218 1.00 0.00 N ATOM 827 CA ASP A 51 9.650 -0.760 3.913 1.00 0.00 C ATOM 828 C ASP A 51 10.275 0.191 2.877 1.00 0.00 C ATOM 829 O ASP A 51 10.306 1.391 3.078 1.00 0.00 O ATOM 830 CB ASP A 51 10.756 -1.441 4.736 1.00 0.00 C ATOM 831 CG ASP A 51 10.218 -1.789 6.126 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.941 -1.586 7.087 1.00 0.00 O ATOM 833 OD2 ASP A 51 9.091 -2.251 6.205 1.00 0.00 O ATOM 0 H ASP A 51 9.191 -2.807 3.428 1.00 0.00 H new ATOM 0 HA ASP A 51 8.992 -0.171 4.551 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.097 -2.344 4.230 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.618 -0.780 4.823 1.00 0.00 H new ATOM 838 N LYS A 52 10.770 -0.328 1.770 1.00 0.00 N ATOM 839 CA LYS A 52 11.386 0.577 0.732 1.00 0.00 C ATOM 840 C LYS A 52 10.297 1.407 0.029 1.00 0.00 C ATOM 841 O LYS A 52 10.522 2.553 -0.316 1.00 0.00 O ATOM 842 CB LYS A 52 12.096 -0.332 -0.283 1.00 0.00 C ATOM 843 CG LYS A 52 13.198 0.456 -0.991 1.00 0.00 C ATOM 844 CD LYS A 52 14.037 -0.495 -1.848 1.00 0.00 C ATOM 845 CE LYS A 52 15.252 0.253 -2.400 1.00 0.00 C ATOM 846 NZ LYS A 52 16.270 -0.805 -2.651 1.00 0.00 N ATOM 0 H LYS A 52 10.775 -1.322 1.542 1.00 0.00 H new ATOM 0 HA LYS A 52 12.086 1.275 1.192 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.522 -1.198 0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.379 -0.710 -1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.759 1.234 -1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.831 0.955 -0.258 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.362 -1.348 -1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.436 -0.889 -2.668 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.004 0.788 -3.317 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.618 0.993 -1.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.135 -0.371 -3.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.491 -1.293 -1.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.896 -1.491 -3.337 1.00 0.00 H new ATOM 860 N THR A 53 9.118 0.850 -0.187 1.00 0.00 N ATOM 861 CA THR A 53 8.036 1.643 -0.870 1.00 0.00 C ATOM 862 C THR A 53 7.294 2.518 0.153 1.00 0.00 C ATOM 863 O THR A 53 6.957 3.651 -0.131 1.00 0.00 O ATOM 864 CB THR A 53 7.074 0.621 -1.495 1.00 0.00 C ATOM 865 OG1 THR A 53 7.798 -0.238 -2.366 1.00 0.00 O ATOM 866 CG2 THR A 53 5.988 1.354 -2.284 1.00 0.00 C ATOM 0 H THR A 53 8.863 -0.102 0.076 1.00 0.00 H new ATOM 0 HA THR A 53 8.451 2.306 -1.629 1.00 0.00 H new ATOM 0 HB THR A 53 6.609 0.030 -0.706 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.190 -0.972 -1.849 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.307 0.627 -2.727 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.433 2.011 -1.615 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.449 1.947 -3.074 1.00 0.00 H new ATOM 874 N THR A 54 7.036 2.007 1.343 1.00 0.00 N ATOM 875 CA THR A 54 6.312 2.842 2.371 1.00 0.00 C ATOM 876 C THR A 54 7.112 4.121 2.674 1.00 0.00 C ATOM 877 O THR A 54 6.540 5.182 2.844 1.00 0.00 O ATOM 878 CB THR A 54 6.190 1.982 3.640 1.00 0.00 C ATOM 879 OG1 THR A 54 7.435 1.346 3.901 1.00 0.00 O ATOM 880 CG2 THR A 54 5.107 0.920 3.437 1.00 0.00 C ATOM 0 H THR A 54 7.290 1.066 1.644 1.00 0.00 H new ATOM 0 HA THR A 54 5.329 3.142 2.007 1.00 0.00 H new ATOM 0 HB THR A 54 5.921 2.617 4.484 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.416 0.432 3.548 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.021 0.311 4.337 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.153 1.407 3.236 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.374 0.284 2.593 1.00 0.00 H new ATOM 888 N ALA A 55 8.427 4.035 2.742 1.00 0.00 N ATOM 889 CA ALA A 55 9.240 5.272 3.035 1.00 0.00 C ATOM 890 C ALA A 55 9.041 6.309 1.918 1.00 0.00 C ATOM 891 O ALA A 55 8.949 7.493 2.181 1.00 0.00 O ATOM 892 CB ALA A 55 10.712 4.833 3.094 1.00 0.00 C ATOM 0 H ALA A 55 8.965 3.179 2.610 1.00 0.00 H new ATOM 0 HA ALA A 55 8.932 5.731 3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.341 5.698 3.304 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.839 4.091 3.882 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.001 4.398 2.137 1.00 0.00 H new ATOM 898 N ALA A 56 8.978 5.881 0.669 1.00 0.00 N ATOM 899 CA ALA A 56 8.786 6.872 -0.456 1.00 0.00 C ATOM 900 C ALA A 56 7.539 7.741 -0.206 1.00 0.00 C ATOM 901 O ALA A 56 7.540 8.922 -0.494 1.00 0.00 O ATOM 902 CB ALA A 56 8.602 6.050 -1.742 1.00 0.00 C ATOM 0 H ALA A 56 9.050 4.905 0.382 1.00 0.00 H new ATOM 0 HA ALA A 56 9.643 7.541 -0.531 1.00 0.00 H new ATOM 0 HB1 ALA A 56 8.459 6.724 -2.587 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.487 5.437 -1.912 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.729 5.405 -1.640 1.00 0.00 H new ATOM 908 N PHE A 57 6.474 7.170 0.327 1.00 0.00 N ATOM 909 CA PHE A 57 5.233 7.992 0.585 1.00 0.00 C ATOM 910 C PHE A 57 5.569 9.210 1.465 1.00 0.00 C ATOM 911 O PHE A 57 5.039 10.287 1.261 1.00 0.00 O ATOM 912 CB PHE A 57 4.238 7.078 1.320 1.00 0.00 C ATOM 913 CG PHE A 57 3.336 6.403 0.314 1.00 0.00 C ATOM 914 CD1 PHE A 57 3.464 5.031 0.069 1.00 0.00 C ATOM 915 CD2 PHE A 57 2.371 7.150 -0.373 1.00 0.00 C ATOM 916 CE1 PHE A 57 2.627 4.405 -0.862 1.00 0.00 C ATOM 917 CE2 PHE A 57 1.535 6.524 -1.305 1.00 0.00 C ATOM 918 CZ PHE A 57 1.663 5.152 -1.550 1.00 0.00 C ATOM 0 H PHE A 57 6.409 6.187 0.591 1.00 0.00 H new ATOM 0 HA PHE A 57 4.815 8.362 -0.351 1.00 0.00 H new ATOM 0 HB2 PHE A 57 4.776 6.329 1.901 1.00 0.00 H new ATOM 0 HB3 PHE A 57 3.644 7.661 2.024 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.209 4.455 0.598 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.272 8.209 -0.184 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.725 3.346 -1.050 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.791 7.100 -1.835 1.00 0.00 H new ATOM 0 HZ PHE A 57 1.018 4.669 -2.270 1.00 0.00 H new ATOM 928 N GLN A 58 6.443 9.054 2.441 1.00 0.00 N ATOM 929 CA GLN A 58 6.798 10.209 3.319 1.00 0.00 C ATOM 930 C GLN A 58 8.277 10.587 3.126 1.00 0.00 C ATOM 931 O GLN A 58 9.019 10.707 4.082 1.00 0.00 O ATOM 932 CB GLN A 58 6.552 9.716 4.747 1.00 0.00 C ATOM 933 CG GLN A 58 5.154 10.143 5.201 1.00 0.00 C ATOM 934 CD GLN A 58 5.244 11.481 5.943 1.00 0.00 C ATOM 935 OE1 GLN A 58 4.828 12.499 5.427 1.00 0.00 O ATOM 936 NE2 GLN A 58 5.771 11.529 7.143 1.00 0.00 N ATOM 0 H GLN A 58 6.919 8.179 2.661 1.00 0.00 H new ATOM 0 HA GLN A 58 6.210 11.097 3.089 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.644 8.631 4.789 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.305 10.126 5.420 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.493 10.237 4.339 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.723 9.382 5.852 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.122 10.677 7.580 1.00 0.00 H new ATOM 0 HE22 GLN A 58 5.830 12.418 7.639 1.00 0.00 H new ATOM 945 N GLN A 59 8.716 10.778 1.894 1.00 0.00 N ATOM 946 CA GLN A 59 10.149 11.149 1.642 1.00 0.00 C ATOM 947 C GLN A 59 11.100 10.157 2.335 1.00 0.00 C ATOM 948 O GLN A 59 11.525 10.383 3.454 1.00 0.00 O ATOM 949 CB GLN A 59 10.315 12.555 2.228 1.00 0.00 C ATOM 950 CG GLN A 59 10.043 13.597 1.143 1.00 0.00 C ATOM 951 CD GLN A 59 8.551 13.590 0.790 1.00 0.00 C ATOM 952 OE1 GLN A 59 7.713 13.573 1.669 1.00 0.00 O ATOM 953 NE2 GLN A 59 8.175 13.604 -0.466 1.00 0.00 N ATOM 0 H GLN A 59 8.141 10.692 1.056 1.00 0.00 H new ATOM 0 HA GLN A 59 10.391 11.121 0.580 1.00 0.00 H new ATOM 0 HB2 GLN A 59 9.628 12.696 3.062 1.00 0.00 H new ATOM 0 HB3 GLN A 59 11.324 12.679 2.621 1.00 0.00 H new ATOM 0 HG2 GLN A 59 10.341 14.586 1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 59 10.638 13.378 0.257 1.00 0.00 H new ATOM 0 HE21 GLN A 59 8.875 13.618 -1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 59 7.183 13.601 -0.701 1.00 0.00 H new ATOM 962 N GLY A 60 11.439 9.063 1.684 1.00 0.00 N ATOM 963 CA GLY A 60 12.359 8.072 2.315 1.00 0.00 C ATOM 964 C GLY A 60 13.783 8.278 1.777 1.00 0.00 C ATOM 965 O GLY A 60 14.728 8.357 2.539 1.00 0.00 O ATOM 0 H GLY A 60 11.116 8.820 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.348 8.189 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.021 7.058 2.100 1.00 0.00 H new ATOM 969 N LYS A 61 13.948 8.367 0.473 1.00 0.00 N ATOM 970 CA LYS A 61 15.314 8.568 -0.098 1.00 0.00 C ATOM 971 C LYS A 61 15.360 9.862 -0.915 1.00 0.00 C ATOM 972 O LYS A 61 14.700 9.917 -1.940 1.00 0.00 O ATOM 973 CB LYS A 61 15.549 7.355 -0.999 1.00 0.00 C ATOM 974 CG LYS A 61 17.046 7.044 -1.056 1.00 0.00 C ATOM 975 CD LYS A 61 17.275 5.788 -1.898 1.00 0.00 C ATOM 976 CE LYS A 61 18.567 5.099 -1.450 1.00 0.00 C ATOM 977 NZ LYS A 61 19.660 6.007 -1.894 1.00 0.00 N ATOM 978 OXT LYS A 61 16.054 10.777 -0.501 1.00 0.00 O ATOM 0 H LYS A 61 13.196 8.309 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 61 16.077 8.654 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.002 6.493 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 61 15.170 7.554 -2.001 1.00 0.00 H new ATOM 0 HG2 LYS A 61 17.587 7.887 -1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 61 17.436 6.896 -0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 61 16.431 5.107 -1.790 1.00 0.00 H new ATOM 0 HD3 LYS A 61 17.339 6.052 -2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 61 18.585 4.958 -0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 61 18.665 4.112 -1.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 20.570 5.506 -1.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 19.486 6.306 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 19.689 6.843 -1.277 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.844 2.056 -0.142 1.00 0.00 ZN