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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 144:sc= 0.0313 (180deg=-0.712) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0482 USER MOD Single : A 12 TYR OH : rot 150:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.62 X(o=-1.6,f=-1.4) USER MOD Single : A 17 SER OG : rot 180:sc= -1.43! 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 67:sc= 0.859 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.172) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0871 K(o=-0.087,f=-1.9!) 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 130:sc= -0.184 USER MOD Single : A 39 GLN : amide:sc= -1.89 K(o=-1.9,f=-1.3!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -130:sc= -6.54! (180deg=-8.79!) USER MOD Single : A 45 GLN : amide:sc= -0.0497 K(o=-0.05,f=-1.3!) USER MOD Single : A 47 GLN : amide:sc= -0.109 K(o=-0.11,f=-0.78) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 84:sc= 0.177 USER MOD Single : A 54 THR OG1 : rot -107:sc= -1.76! USER MOD Single : A 58 GLN : amide:sc= -2.62 K(o=-2.6,f=-3.8!) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.021 8.618 -15.866 1.00 0.00 N ATOM 2 CA MET A 1 -1.439 8.574 -16.174 1.00 0.00 C ATOM 3 C MET A 1 -2.224 9.428 -15.164 1.00 0.00 C ATOM 4 O MET A 1 -1.713 9.752 -14.110 1.00 0.00 O ATOM 5 CB MET A 1 -1.830 7.095 -16.057 1.00 0.00 C ATOM 6 CG MET A 1 -1.516 6.577 -14.650 1.00 0.00 C ATOM 7 SD MET A 1 -2.328 4.979 -14.401 1.00 0.00 S ATOM 8 CE MET A 1 -1.354 4.450 -12.970 1.00 0.00 C ATOM 0 H1 MET A 1 0.446 7.691 -16.067 1.00 0.00 H new ATOM 0 H2 MET A 1 0.478 9.344 -16.454 1.00 0.00 H new ATOM 0 H3 MET A 1 0.157 8.850 -14.861 1.00 0.00 H new ATOM 0 HA MET A 1 -1.663 8.973 -17.163 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.892 6.974 -16.269 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.288 6.508 -16.798 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.439 6.474 -14.521 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.859 7.292 -13.902 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.693 3.467 -12.643 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.301 4.397 -13.246 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.481 5.166 -12.158 1.00 0.00 H new ATOM 20 N PRO A 2 -3.447 9.770 -15.513 1.00 0.00 N ATOM 21 CA PRO A 2 -4.284 10.593 -14.604 1.00 0.00 C ATOM 22 C PRO A 2 -4.750 9.757 -13.402 1.00 0.00 C ATOM 23 O PRO A 2 -4.585 8.553 -13.384 1.00 0.00 O ATOM 24 CB PRO A 2 -5.469 11.002 -15.474 1.00 0.00 C ATOM 25 CG PRO A 2 -5.557 9.950 -16.531 1.00 0.00 C ATOM 26 CD PRO A 2 -4.161 9.433 -16.758 1.00 0.00 C ATOM 0 HA PRO A 2 -3.751 11.450 -14.191 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.388 11.052 -14.890 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.315 11.988 -15.911 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.220 9.144 -16.218 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.970 10.363 -17.452 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.158 8.358 -16.941 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.697 9.905 -17.624 1.00 0.00 H new ATOM 34 N LYS A 3 -5.333 10.386 -12.395 1.00 0.00 N ATOM 35 CA LYS A 3 -5.811 9.629 -11.190 1.00 0.00 C ATOM 36 C LYS A 3 -4.663 8.813 -10.569 1.00 0.00 C ATOM 37 O LYS A 3 -3.591 8.714 -11.135 1.00 0.00 O ATOM 38 CB LYS A 3 -6.931 8.710 -11.695 1.00 0.00 C ATOM 39 CG LYS A 3 -8.088 9.564 -12.219 1.00 0.00 C ATOM 40 CD LYS A 3 -8.976 8.722 -13.137 1.00 0.00 C ATOM 41 CE LYS A 3 -9.970 9.632 -13.862 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.341 8.889 -15.099 1.00 0.00 N ATOM 0 H LYS A 3 -5.496 11.392 -12.361 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.169 10.299 -10.409 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.556 8.061 -12.486 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.277 8.063 -10.889 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.674 9.951 -11.385 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.700 10.425 -12.763 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.363 8.185 -13.861 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.511 7.972 -12.555 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.845 9.832 -13.244 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.521 10.596 -14.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.021 9.450 -15.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.489 8.719 -15.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.772 7.978 -14.841 1.00 0.00 H new ATOM 56 N PHE A 4 -4.873 8.239 -9.401 1.00 0.00 N ATOM 57 CA PHE A 4 -3.787 7.446 -8.749 1.00 0.00 C ATOM 58 C PHE A 4 -4.274 6.015 -8.453 1.00 0.00 C ATOM 59 O PHE A 4 -5.462 5.751 -8.451 1.00 0.00 O ATOM 60 CB PHE A 4 -3.478 8.201 -7.452 1.00 0.00 C ATOM 61 CG PHE A 4 -2.375 7.497 -6.696 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.646 6.910 -5.455 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.086 7.433 -7.236 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.626 6.257 -4.752 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.066 6.779 -6.533 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.336 6.193 -5.292 1.00 0.00 C ATOM 0 H PHE A 4 -5.747 8.288 -8.878 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.904 7.347 -9.381 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.179 9.224 -7.679 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.374 8.261 -6.834 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.642 6.961 -5.039 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.878 7.887 -8.193 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.834 5.803 -3.794 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.929 6.727 -6.949 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.451 5.691 -4.750 1.00 0.00 H new ATOM 76 N TYR A 5 -3.367 5.087 -8.213 1.00 0.00 N ATOM 77 CA TYR A 5 -3.786 3.681 -7.929 1.00 0.00 C ATOM 78 C TYR A 5 -2.948 3.091 -6.779 1.00 0.00 C ATOM 79 O TYR A 5 -1.739 3.225 -6.763 1.00 0.00 O ATOM 80 CB TYR A 5 -3.508 2.929 -9.235 1.00 0.00 C ATOM 81 CG TYR A 5 -3.916 1.481 -9.092 1.00 0.00 C ATOM 82 CD1 TYR A 5 -2.991 0.465 -9.357 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.217 1.156 -8.698 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.368 -0.877 -9.227 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.595 -0.185 -8.567 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.671 -1.201 -8.832 1.00 0.00 C ATOM 87 OH TYR A 5 -5.044 -2.524 -8.703 1.00 0.00 O ATOM 0 H TYR A 5 -2.360 5.249 -8.203 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.830 3.611 -7.622 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.057 3.391 -10.055 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.449 2.994 -9.484 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.986 0.716 -9.662 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.931 1.940 -8.495 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.654 -1.661 -9.431 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.600 -0.435 -8.261 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.981 -2.574 -8.420 1.00 0.00 H new ATOM 97 N CYS A 6 -3.576 2.432 -5.823 1.00 0.00 N ATOM 98 CA CYS A 6 -2.799 1.833 -4.694 1.00 0.00 C ATOM 99 C CYS A 6 -2.869 0.299 -4.764 1.00 0.00 C ATOM 100 O CYS A 6 -3.799 -0.301 -4.259 1.00 0.00 O ATOM 101 CB CYS A 6 -3.469 2.337 -3.411 1.00 0.00 C ATOM 102 SG CYS A 6 -2.465 1.855 -1.984 1.00 0.00 S ATOM 0 H CYS A 6 -4.585 2.287 -5.781 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.747 2.115 -4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.577 3.421 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.472 1.919 -3.322 1.00 0.00 H new ATOM 107 N ASP A 7 -1.897 -0.347 -5.385 1.00 0.00 N ATOM 108 CA ASP A 7 -1.933 -1.857 -5.472 1.00 0.00 C ATOM 109 C ASP A 7 -2.136 -2.476 -4.073 1.00 0.00 C ATOM 110 O ASP A 7 -2.819 -3.473 -3.932 1.00 0.00 O ATOM 111 CB ASP A 7 -0.584 -2.304 -6.062 1.00 0.00 C ATOM 112 CG ASP A 7 0.562 -1.795 -5.183 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.216 -2.618 -4.562 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.764 -0.593 -5.144 1.00 0.00 O ATOM 0 H ASP A 7 -1.093 0.096 -5.829 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.762 -2.187 -6.098 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.548 -3.391 -6.128 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.475 -1.919 -7.076 1.00 0.00 H new ATOM 119 N TYR A 8 -1.563 -1.888 -3.039 1.00 0.00 N ATOM 120 CA TYR A 8 -1.758 -2.460 -1.657 1.00 0.00 C ATOM 121 C TYR A 8 -3.253 -2.441 -1.280 1.00 0.00 C ATOM 122 O TYR A 8 -3.720 -3.303 -0.560 1.00 0.00 O ATOM 123 CB TYR A 8 -0.967 -1.564 -0.688 1.00 0.00 C ATOM 124 CG TYR A 8 0.500 -1.601 -1.042 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.100 -0.497 -1.660 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.263 -2.736 -0.748 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.461 -0.529 -1.986 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.624 -2.770 -1.074 1.00 0.00 C ATOM 129 CZ TYR A 8 3.223 -1.666 -1.693 1.00 0.00 C ATOM 130 OH TYR A 8 4.565 -1.699 -2.014 1.00 0.00 O ATOM 0 H TYR A 8 -0.980 -1.053 -3.089 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.412 -3.493 -1.613 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.338 -0.540 -0.740 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.112 -1.904 0.337 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.512 0.380 -1.885 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.802 -3.587 -0.269 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.923 0.323 -2.463 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.212 -3.647 -0.848 1.00 0.00 H new ATOM 0 HH TYR A 8 4.945 -2.560 -1.742 1.00 0.00 H new ATOM 140 N CYS A 9 -4.009 -1.467 -1.757 1.00 0.00 N ATOM 141 CA CYS A 9 -5.471 -1.413 -1.409 1.00 0.00 C ATOM 142 C CYS A 9 -6.363 -1.999 -2.526 1.00 0.00 C ATOM 143 O CYS A 9 -7.565 -2.091 -2.357 1.00 0.00 O ATOM 144 CB CYS A 9 -5.786 0.075 -1.218 1.00 0.00 C ATOM 145 SG CYS A 9 -5.169 0.618 0.390 1.00 0.00 S ATOM 0 H CYS A 9 -3.679 -0.717 -2.365 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.674 -2.009 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.325 0.661 -2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.861 0.241 -1.282 1.00 0.00 H new ATOM 150 N ASP A 10 -5.815 -2.393 -3.668 1.00 0.00 N ATOM 151 CA ASP A 10 -6.672 -2.957 -4.765 1.00 0.00 C ATOM 152 C ASP A 10 -7.819 -1.988 -5.108 1.00 0.00 C ATOM 153 O ASP A 10 -8.930 -2.408 -5.372 1.00 0.00 O ATOM 154 CB ASP A 10 -7.226 -4.277 -4.219 1.00 0.00 C ATOM 155 CG ASP A 10 -6.221 -5.401 -4.480 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.278 -5.981 -5.552 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.413 -5.661 -3.604 1.00 0.00 O ATOM 0 H ASP A 10 -4.818 -2.346 -3.880 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.103 -3.109 -5.682 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.418 -4.188 -3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.178 -4.509 -4.696 1.00 0.00 H new ATOM 162 N THR A 11 -7.559 -0.695 -5.110 1.00 0.00 N ATOM 163 CA THR A 11 -8.632 0.290 -5.440 1.00 0.00 C ATOM 164 C THR A 11 -8.054 1.407 -6.319 1.00 0.00 C ATOM 165 O THR A 11 -6.855 1.485 -6.511 1.00 0.00 O ATOM 166 CB THR A 11 -9.109 0.843 -4.090 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.137 1.797 -4.312 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.945 1.511 -3.352 1.00 0.00 C ATOM 0 H THR A 11 -6.649 -0.287 -4.897 1.00 0.00 H new ATOM 0 HA THR A 11 -9.456 -0.160 -5.994 1.00 0.00 H new ATOM 0 HB THR A 11 -9.490 0.022 -3.482 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.446 2.151 -3.452 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.295 1.899 -2.396 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.156 0.779 -3.179 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.554 2.330 -3.955 1.00 0.00 H new ATOM 176 N TYR A 12 -8.888 2.269 -6.861 1.00 0.00 N ATOM 177 CA TYR A 12 -8.363 3.363 -7.729 1.00 0.00 C ATOM 178 C TYR A 12 -8.680 4.738 -7.121 1.00 0.00 C ATOM 179 O TYR A 12 -9.786 4.981 -6.674 1.00 0.00 O ATOM 180 CB TYR A 12 -9.083 3.182 -9.061 1.00 0.00 C ATOM 181 CG TYR A 12 -8.269 3.815 -10.163 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.137 3.157 -10.657 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.643 5.055 -10.694 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.378 3.736 -11.678 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.883 5.635 -11.716 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.751 4.976 -12.208 1.00 0.00 C ATOM 187 OH TYR A 12 -6.003 5.549 -13.216 1.00 0.00 O ATOM 0 H TYR A 12 -9.900 2.258 -6.738 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.279 3.318 -7.838 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.230 2.122 -9.266 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.072 3.638 -9.017 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.849 2.200 -10.248 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.517 5.564 -10.315 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.504 3.227 -12.057 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.171 6.592 -12.125 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.584 6.098 -13.783 1.00 0.00 H new ATOM 197 N LEU A 13 -7.725 5.647 -7.111 1.00 0.00 N ATOM 198 CA LEU A 13 -7.990 7.008 -6.541 1.00 0.00 C ATOM 199 C LEU A 13 -8.245 8.003 -7.686 1.00 0.00 C ATOM 200 O LEU A 13 -7.516 8.024 -8.659 1.00 0.00 O ATOM 201 CB LEU A 13 -6.727 7.392 -5.759 1.00 0.00 C ATOM 202 CG LEU A 13 -6.750 6.723 -4.381 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.960 5.414 -4.433 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.115 7.659 -3.346 1.00 0.00 C ATOM 0 H LEU A 13 -6.781 5.504 -7.471 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.867 7.019 -5.894 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.839 7.083 -6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.672 8.475 -5.647 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.782 6.514 -4.099 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.977 4.939 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.410 4.746 -5.167 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.929 5.623 -4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.132 7.182 -2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.084 7.869 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.677 8.592 -3.306 1.00 0.00 H new ATOM 216 N THR A 14 -9.276 8.818 -7.588 1.00 0.00 N ATOM 217 CA THR A 14 -9.561 9.797 -8.702 1.00 0.00 C ATOM 218 C THR A 14 -8.587 10.994 -8.679 1.00 0.00 C ATOM 219 O THR A 14 -8.376 11.625 -9.699 1.00 0.00 O ATOM 220 CB THR A 14 -11.017 10.274 -8.516 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.381 11.104 -9.611 1.00 0.00 O ATOM 222 CG2 THR A 14 -11.164 11.064 -7.210 1.00 0.00 C ATOM 0 H THR A 14 -9.924 8.851 -6.801 1.00 0.00 H new ATOM 0 HA THR A 14 -9.424 9.314 -9.669 1.00 0.00 H new ATOM 0 HB THR A 14 -11.670 9.402 -8.473 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.306 11.408 -9.498 1.00 0.00 H new ATOM 0 HG21 THR A 14 -12.197 11.392 -7.097 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.891 10.429 -6.368 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.508 11.934 -7.235 1.00 0.00 H new ATOM 230 N HIS A 15 -7.993 11.323 -7.546 1.00 0.00 N ATOM 231 CA HIS A 15 -7.050 12.485 -7.516 1.00 0.00 C ATOM 232 C HIS A 15 -5.608 12.000 -7.301 1.00 0.00 C ATOM 233 O HIS A 15 -5.360 11.126 -6.491 1.00 0.00 O ATOM 234 CB HIS A 15 -7.503 13.350 -6.337 1.00 0.00 C ATOM 235 CG HIS A 15 -8.906 13.837 -6.571 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.326 14.334 -7.796 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.999 13.912 -5.743 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.620 14.681 -7.671 1.00 0.00 C ATOM 239 NE2 HIS A 15 -11.080 14.445 -6.440 1.00 0.00 N ATOM 0 H HIS A 15 -8.122 10.841 -6.656 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.063 13.040 -8.454 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.458 12.774 -5.413 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.829 14.198 -6.217 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.017 13.604 -4.708 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.214 15.100 -8.470 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -12.021 14.618 -6.086 1.00 0.00 H new ATOM 247 N ASP A 16 -4.654 12.562 -8.014 1.00 0.00 N ATOM 248 CA ASP A 16 -3.237 12.135 -7.840 1.00 0.00 C ATOM 249 C ASP A 16 -2.362 13.360 -7.527 1.00 0.00 C ATOM 250 O ASP A 16 -1.788 13.959 -8.417 1.00 0.00 O ATOM 251 CB ASP A 16 -2.845 11.518 -9.183 1.00 0.00 C ATOM 252 CG ASP A 16 -1.399 11.020 -9.120 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.134 10.130 -8.329 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.583 11.536 -9.865 1.00 0.00 O ATOM 0 H ASP A 16 -4.803 13.296 -8.706 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.107 11.430 -7.019 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.514 10.692 -9.424 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.951 12.256 -9.978 1.00 0.00 H new ATOM 259 N SER A 17 -2.263 13.743 -6.271 1.00 0.00 N ATOM 260 CA SER A 17 -1.435 14.934 -5.911 1.00 0.00 C ATOM 261 C SER A 17 -0.589 14.626 -4.665 1.00 0.00 C ATOM 262 O SER A 17 -0.669 13.539 -4.128 1.00 0.00 O ATOM 263 CB SER A 17 -2.453 16.040 -5.620 1.00 0.00 C ATOM 264 OG SER A 17 -2.103 17.204 -6.359 1.00 0.00 O ATOM 0 H SER A 17 -2.720 13.281 -5.485 1.00 0.00 H new ATOM 0 HA SER A 17 -0.740 15.220 -6.701 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.455 15.709 -5.893 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.470 16.263 -4.553 1.00 0.00 H new ATOM 0 HG SER A 17 -2.753 17.915 -6.177 1.00 0.00 H new ATOM 270 N PRO A 18 0.199 15.589 -4.235 1.00 0.00 N ATOM 271 CA PRO A 18 1.050 15.378 -3.036 1.00 0.00 C ATOM 272 C PRO A 18 0.194 15.331 -1.756 1.00 0.00 C ATOM 273 O PRO A 18 0.528 14.630 -0.819 1.00 0.00 O ATOM 274 CB PRO A 18 1.985 16.586 -3.035 1.00 0.00 C ATOM 275 CG PRO A 18 1.256 17.643 -3.797 1.00 0.00 C ATOM 276 CD PRO A 18 0.376 16.940 -4.799 1.00 0.00 C ATOM 0 HA PRO A 18 1.591 14.432 -3.061 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.205 16.913 -2.019 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.938 16.347 -3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.659 18.259 -3.125 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.958 18.308 -4.300 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.580 17.451 -4.918 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.843 16.903 -5.783 1.00 0.00 H new ATOM 284 N SER A 19 -0.912 16.052 -1.703 1.00 0.00 N ATOM 285 CA SER A 19 -1.769 16.007 -0.468 1.00 0.00 C ATOM 286 C SER A 19 -2.748 14.826 -0.558 1.00 0.00 C ATOM 287 O SER A 19 -2.896 14.071 0.383 1.00 0.00 O ATOM 288 CB SER A 19 -2.535 17.336 -0.419 1.00 0.00 C ATOM 289 OG SER A 19 -1.609 18.408 -0.290 1.00 0.00 O ATOM 0 H SER A 19 -1.251 16.659 -2.449 1.00 0.00 H new ATOM 0 HA SER A 19 -1.168 15.872 0.431 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.129 17.460 -1.325 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.230 17.338 0.421 1.00 0.00 H new ATOM 0 HG SER A 19 -2.095 19.258 -0.260 1.00 0.00 H new ATOM 295 N VAL A 20 -3.412 14.651 -1.685 1.00 0.00 N ATOM 296 CA VAL A 20 -4.379 13.496 -1.811 1.00 0.00 C ATOM 297 C VAL A 20 -3.631 12.168 -1.598 1.00 0.00 C ATOM 298 O VAL A 20 -4.029 11.359 -0.780 1.00 0.00 O ATOM 299 CB VAL A 20 -4.964 13.563 -3.237 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.915 12.380 -3.479 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.731 14.880 -3.406 1.00 0.00 C ATOM 0 H VAL A 20 -3.330 15.245 -2.510 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.172 13.555 -1.065 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.150 13.513 -3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.321 12.440 -4.489 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.369 11.444 -3.362 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.731 12.416 -2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.147 14.932 -4.412 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.540 14.926 -2.677 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.053 15.719 -3.249 1.00 0.00 H new ATOM 311 N ARG A 21 -2.550 11.931 -2.320 1.00 0.00 N ATOM 312 CA ARG A 21 -1.793 10.637 -2.131 1.00 0.00 C ATOM 313 C ARG A 21 -1.380 10.491 -0.659 1.00 0.00 C ATOM 314 O ARG A 21 -1.666 9.486 -0.033 1.00 0.00 O ATOM 315 CB ARG A 21 -0.547 10.712 -3.027 1.00 0.00 C ATOM 316 CG ARG A 21 -0.960 10.548 -4.491 1.00 0.00 C ATOM 317 CD ARG A 21 0.270 10.203 -5.334 1.00 0.00 C ATOM 318 NE ARG A 21 1.171 11.382 -5.198 1.00 0.00 N ATOM 319 CZ ARG A 21 2.349 11.244 -4.655 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.644 11.895 -3.563 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.232 10.454 -5.202 1.00 0.00 N ATOM 0 H ARG A 21 -2.164 12.565 -3.020 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.408 9.777 -2.397 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.041 11.667 -2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.162 9.932 -2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.709 9.761 -4.583 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.418 11.468 -4.856 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.752 9.294 -4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.001 10.031 -6.376 1.00 0.00 H new ATOM 0 HE ARG A 21 0.867 12.297 -5.530 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.954 12.511 -3.134 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.565 11.787 -3.138 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.001 9.944 -6.055 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.153 10.347 -4.777 1.00 0.00 H new ATOM 335 N LYS A 22 -0.729 11.490 -0.089 1.00 0.00 N ATOM 336 CA LYS A 22 -0.336 11.382 1.363 1.00 0.00 C ATOM 337 C LYS A 22 -1.606 11.225 2.213 1.00 0.00 C ATOM 338 O LYS A 22 -1.637 10.440 3.142 1.00 0.00 O ATOM 339 CB LYS A 22 0.403 12.678 1.738 1.00 0.00 C ATOM 340 CG LYS A 22 1.914 12.459 1.615 1.00 0.00 C ATOM 341 CD LYS A 22 2.278 12.213 0.149 1.00 0.00 C ATOM 342 CE LYS A 22 3.741 11.776 0.053 1.00 0.00 C ATOM 343 NZ LYS A 22 3.707 10.291 0.161 1.00 0.00 N ATOM 0 H LYS A 22 -0.458 12.356 -0.554 1.00 0.00 H new ATOM 0 HA LYS A 22 0.308 10.520 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.088 13.491 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.149 12.972 2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.450 13.330 1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.219 11.608 2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.630 11.446 -0.274 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.119 13.121 -0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.187 12.093 -0.890 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.338 12.216 0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.676 9.916 0.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.284 10.019 1.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.138 9.899 -0.616 1.00 0.00 H new ATOM 357 N THR A 23 -2.674 11.942 1.887 1.00 0.00 N ATOM 358 CA THR A 23 -3.952 11.781 2.680 1.00 0.00 C ATOM 359 C THR A 23 -4.345 10.293 2.667 1.00 0.00 C ATOM 360 O THR A 23 -4.694 9.730 3.688 1.00 0.00 O ATOM 361 CB THR A 23 -5.027 12.636 1.969 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.647 14.017 1.990 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.385 12.457 2.661 1.00 0.00 C ATOM 0 H THR A 23 -2.715 12.617 1.123 1.00 0.00 H new ATOM 0 HA THR A 23 -3.842 12.102 3.716 1.00 0.00 H new ATOM 0 HB THR A 23 -5.111 12.306 0.933 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.845 14.144 1.441 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.135 13.063 2.153 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.678 11.408 2.621 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.308 12.773 3.701 1.00 0.00 H new ATOM 371 N HIS A 24 -4.249 9.645 1.521 1.00 0.00 N ATOM 372 CA HIS A 24 -4.574 8.179 1.465 1.00 0.00 C ATOM 373 C HIS A 24 -3.584 7.415 2.366 1.00 0.00 C ATOM 374 O HIS A 24 -3.955 6.474 3.041 1.00 0.00 O ATOM 375 CB HIS A 24 -4.401 7.744 -0.006 1.00 0.00 C ATOM 376 CG HIS A 24 -4.660 6.263 -0.124 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.927 5.739 -0.316 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.819 5.184 -0.029 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.811 4.398 -0.324 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.544 4.008 -0.149 1.00 0.00 N ATOM 0 H HIS A 24 -3.964 10.063 0.635 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.587 7.972 1.810 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.091 8.297 -0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.393 7.977 -0.349 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.790 6.271 -0.430 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.751 5.242 0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.641 3.719 -0.456 1.00 0.00 H new ATOM 388 N CYS A 25 -2.324 7.813 2.376 1.00 0.00 N ATOM 389 CA CYS A 25 -1.320 7.105 3.232 1.00 0.00 C ATOM 390 C CYS A 25 -1.123 7.856 4.560 1.00 0.00 C ATOM 391 O CYS A 25 -0.005 8.128 4.959 1.00 0.00 O ATOM 392 CB CYS A 25 -0.023 7.119 2.419 1.00 0.00 C ATOM 393 SG CYS A 25 1.064 5.786 2.983 1.00 0.00 S ATOM 0 H CYS A 25 -1.956 8.592 1.830 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.638 6.093 3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.245 6.996 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.477 8.081 2.530 1.00 0.00 H new ATOM 0 HG CYS A 25 2.163 5.800 2.289 1.00 0.00 H new ATOM 399 N SER A 26 -2.193 8.192 5.251 1.00 0.00 N ATOM 400 CA SER A 26 -2.045 8.920 6.547 1.00 0.00 C ATOM 401 C SER A 26 -2.599 8.072 7.702 1.00 0.00 C ATOM 402 O SER A 26 -3.197 8.598 8.623 1.00 0.00 O ATOM 403 CB SER A 26 -2.866 10.198 6.379 1.00 0.00 C ATOM 404 OG SER A 26 -2.184 11.279 7.002 1.00 0.00 O ATOM 0 H SER A 26 -3.153 7.993 4.971 1.00 0.00 H new ATOM 0 HA SER A 26 -1.002 9.132 6.783 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.018 10.410 5.321 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.853 10.071 6.823 1.00 0.00 H new ATOM 0 HG SER A 26 -2.707 12.101 6.895 1.00 0.00 H new ATOM 410 N GLY A 27 -2.409 6.766 7.669 1.00 0.00 N ATOM 411 CA GLY A 27 -2.933 5.910 8.771 1.00 0.00 C ATOM 412 C GLY A 27 -1.969 4.745 9.024 1.00 0.00 C ATOM 413 O GLY A 27 -1.626 4.015 8.113 1.00 0.00 O ATOM 0 H GLY A 27 -1.916 6.267 6.928 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.050 6.501 9.679 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.920 5.528 8.510 1.00 0.00 H new ATOM 417 N ARG A 28 -1.537 4.548 10.256 1.00 0.00 N ATOM 418 CA ARG A 28 -0.603 3.397 10.543 1.00 0.00 C ATOM 419 C ARG A 28 -1.216 2.070 10.041 1.00 0.00 C ATOM 420 O ARG A 28 -0.497 1.153 9.687 1.00 0.00 O ATOM 421 CB ARG A 28 -0.420 3.355 12.069 1.00 0.00 C ATOM 422 CG ARG A 28 0.546 2.227 12.445 1.00 0.00 C ATOM 423 CD ARG A 28 0.743 2.201 13.965 1.00 0.00 C ATOM 424 NE ARG A 28 2.211 2.046 14.163 1.00 0.00 N ATOM 425 CZ ARG A 28 2.934 3.076 14.507 1.00 0.00 C ATOM 426 NH1 ARG A 28 3.291 3.953 13.609 1.00 0.00 N ATOM 427 NH2 ARG A 28 3.302 3.229 15.750 1.00 0.00 N ATOM 0 H ARG A 28 -1.785 5.122 11.062 1.00 0.00 H new ATOM 0 HA ARG A 28 0.352 3.529 10.034 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.034 4.310 12.425 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.383 3.199 12.556 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.153 1.270 12.103 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.504 2.375 11.947 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.378 3.119 14.426 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.195 1.376 14.420 1.00 0.00 H new ATOM 0 HE ARG A 28 2.651 1.135 14.030 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.005 3.833 12.637 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.856 4.758 13.879 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.024 2.543 16.452 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.867 4.034 16.019 1.00 0.00 H new ATOM 441 N LYS A 29 -2.534 1.956 10.001 1.00 0.00 N ATOM 442 CA LYS A 29 -3.159 0.675 9.510 1.00 0.00 C ATOM 443 C LYS A 29 -2.715 0.375 8.068 1.00 0.00 C ATOM 444 O LYS A 29 -2.578 -0.775 7.696 1.00 0.00 O ATOM 445 CB LYS A 29 -4.682 0.875 9.558 1.00 0.00 C ATOM 446 CG LYS A 29 -5.173 0.728 11.000 1.00 0.00 C ATOM 447 CD LYS A 29 -5.193 -0.753 11.384 1.00 0.00 C ATOM 448 CE LYS A 29 -5.796 -0.910 12.781 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.270 -0.845 12.574 1.00 0.00 N ATOM 0 H LYS A 29 -3.192 2.683 10.283 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.851 -0.166 10.132 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.942 1.861 9.173 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.176 0.143 8.919 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.521 1.281 11.676 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.171 1.154 11.101 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.777 -1.320 10.659 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.181 -1.158 11.365 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.502 -1.857 13.233 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.456 -0.119 13.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.690 -0.197 13.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.471 -0.499 11.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.679 -1.794 12.692 1.00 0.00 H new ATOM 463 N HIS A 30 -2.496 1.390 7.243 1.00 0.00 N ATOM 464 CA HIS A 30 -2.068 1.119 5.815 1.00 0.00 C ATOM 465 C HIS A 30 -0.874 0.148 5.777 1.00 0.00 C ATOM 466 O HIS A 30 -0.816 -0.729 4.935 1.00 0.00 O ATOM 467 CB HIS A 30 -1.660 2.469 5.206 1.00 0.00 C ATOM 468 CG HIS A 30 -1.738 2.379 3.706 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.614 2.223 2.911 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.804 2.405 2.846 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.029 2.161 1.632 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.358 2.267 1.535 1.00 0.00 N ATOM 0 H HIS A 30 -2.593 2.375 7.490 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.883 0.660 5.255 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.317 3.259 5.570 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.648 2.730 5.514 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.351 2.166 3.236 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.837 2.516 3.141 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.368 2.040 0.786 1.00 0.00 H new ATOM 480 N LYS A 31 0.073 0.284 6.687 1.00 0.00 N ATOM 481 CA LYS A 31 1.245 -0.664 6.679 1.00 0.00 C ATOM 482 C LYS A 31 0.741 -2.088 6.940 1.00 0.00 C ATOM 483 O LYS A 31 0.981 -2.985 6.154 1.00 0.00 O ATOM 484 CB LYS A 31 2.196 -0.216 7.802 1.00 0.00 C ATOM 485 CG LYS A 31 3.464 -1.071 7.769 1.00 0.00 C ATOM 486 CD LYS A 31 4.667 -0.217 8.175 1.00 0.00 C ATOM 487 CE LYS A 31 5.337 0.352 6.922 1.00 0.00 C ATOM 488 NZ LYS A 31 6.017 1.595 7.380 1.00 0.00 N ATOM 0 H LYS A 31 0.087 0.994 7.419 1.00 0.00 H new ATOM 0 HA LYS A 31 1.762 -0.655 5.719 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.451 0.837 7.679 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.704 -0.313 8.770 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.361 -1.919 8.446 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.615 -1.478 6.769 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.346 0.594 8.829 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.379 -0.819 8.740 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.051 -0.356 6.500 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.603 0.567 6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.500 2.043 6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.312 2.252 7.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.714 1.359 8.114 1.00 0.00 H new ATOM 502 N GLU A 32 0.019 -2.304 8.026 1.00 0.00 N ATOM 503 CA GLU A 32 -0.516 -3.687 8.295 1.00 0.00 C ATOM 504 C GLU A 32 -1.448 -4.098 7.142 1.00 0.00 C ATOM 505 O GLU A 32 -1.434 -5.234 6.706 1.00 0.00 O ATOM 506 CB GLU A 32 -1.303 -3.615 9.615 1.00 0.00 C ATOM 507 CG GLU A 32 -1.525 -5.028 10.154 1.00 0.00 C ATOM 508 CD GLU A 32 -0.279 -5.488 10.911 1.00 0.00 C ATOM 509 OE1 GLU A 32 -0.033 -4.960 11.984 1.00 0.00 O ATOM 510 OE2 GLU A 32 0.409 -6.360 10.407 1.00 0.00 O ATOM 0 H GLU A 32 -0.218 -1.598 8.723 1.00 0.00 H new ATOM 0 HA GLU A 32 0.286 -4.421 8.369 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.756 -3.018 10.345 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.261 -3.121 9.453 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.392 -5.044 10.815 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.738 -5.712 9.333 1.00 0.00 H new ATOM 517 N ASN A 33 -2.248 -3.177 6.630 1.00 0.00 N ATOM 518 CA ASN A 33 -3.163 -3.531 5.484 1.00 0.00 C ATOM 519 C ASN A 33 -2.345 -4.096 4.309 1.00 0.00 C ATOM 520 O ASN A 33 -2.782 -5.010 3.634 1.00 0.00 O ATOM 521 CB ASN A 33 -3.863 -2.228 5.060 1.00 0.00 C ATOM 522 CG ASN A 33 -5.035 -1.943 6.007 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.633 -2.859 6.538 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.397 -0.706 6.248 1.00 0.00 N ATOM 0 H ASN A 33 -2.306 -2.211 6.951 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.888 -4.289 5.780 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.155 -1.399 5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.223 -2.314 4.035 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.176 -0.516 6.878 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.899 0.066 5.806 1.00 0.00 H new ATOM 531 N VAL A 34 -1.157 -3.569 4.058 1.00 0.00 N ATOM 532 CA VAL A 34 -0.325 -4.108 2.916 1.00 0.00 C ATOM 533 C VAL A 34 -0.126 -5.630 3.077 1.00 0.00 C ATOM 534 O VAL A 34 -0.118 -6.356 2.101 1.00 0.00 O ATOM 535 CB VAL A 34 1.022 -3.357 2.966 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.014 -3.956 1.956 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.776 -1.885 2.621 1.00 0.00 C ATOM 0 H VAL A 34 -0.734 -2.804 4.583 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.813 -3.954 1.953 1.00 0.00 H new ATOM 0 HB VAL A 34 1.446 -3.449 3.966 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.958 -3.413 2.007 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.186 -5.006 2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.602 -3.875 0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.720 -1.341 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.348 -1.812 1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.084 -1.453 3.344 1.00 0.00 H new ATOM 547 N LYS A 35 0.023 -6.126 4.295 1.00 0.00 N ATOM 548 CA LYS A 35 0.204 -7.616 4.477 1.00 0.00 C ATOM 549 C LYS A 35 -0.957 -8.366 3.802 1.00 0.00 C ATOM 550 O LYS A 35 -0.751 -9.376 3.155 1.00 0.00 O ATOM 551 CB LYS A 35 0.201 -7.886 5.990 1.00 0.00 C ATOM 552 CG LYS A 35 0.794 -9.269 6.264 1.00 0.00 C ATOM 553 CD LYS A 35 0.218 -9.823 7.569 1.00 0.00 C ATOM 554 CE LYS A 35 0.603 -11.296 7.713 1.00 0.00 C ATOM 555 NZ LYS A 35 -0.367 -11.853 8.697 1.00 0.00 N ATOM 0 H LYS A 35 0.027 -5.577 5.154 1.00 0.00 H new ATOM 0 HA LYS A 35 1.135 -7.958 4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.780 -7.121 6.507 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.816 -7.832 6.378 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.567 -9.944 5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.880 -9.204 6.332 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.597 -9.253 8.417 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.867 -9.718 7.573 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.538 -11.816 6.757 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.629 -11.403 8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.167 -12.862 8.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.278 -11.343 9.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.334 -11.743 8.331 1.00 0.00 H new ATOM 569 N ASP A 36 -2.171 -7.868 3.930 1.00 0.00 N ATOM 570 CA ASP A 36 -3.331 -8.561 3.264 1.00 0.00 C ATOM 571 C ASP A 36 -3.104 -8.644 1.740 1.00 0.00 C ATOM 572 O ASP A 36 -3.601 -9.547 1.095 1.00 0.00 O ATOM 573 CB ASP A 36 -4.582 -7.720 3.563 1.00 0.00 C ATOM 574 CG ASP A 36 -5.818 -8.423 2.999 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.321 -7.970 1.983 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.241 -9.402 3.591 1.00 0.00 O ATOM 0 H ASP A 36 -2.407 -7.027 4.457 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.441 -9.579 3.639 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.690 -7.579 4.639 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.481 -6.729 3.121 1.00 0.00 H new ATOM 581 N TYR A 37 -2.362 -7.715 1.151 1.00 0.00 N ATOM 582 CA TYR A 37 -2.134 -7.785 -0.336 1.00 0.00 C ATOM 583 C TYR A 37 -1.176 -8.937 -0.675 1.00 0.00 C ATOM 584 O TYR A 37 -1.487 -9.776 -1.500 1.00 0.00 O ATOM 585 CB TYR A 37 -1.518 -6.440 -0.755 1.00 0.00 C ATOM 586 CG TYR A 37 -1.424 -6.378 -2.261 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.583 -6.476 -3.039 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.176 -6.225 -2.878 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.496 -6.418 -4.436 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.089 -6.168 -4.274 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.248 -6.263 -5.053 1.00 0.00 C ATOM 592 OH TYR A 37 -1.161 -6.208 -6.429 1.00 0.00 O ATOM 0 H TYR A 37 -1.916 -6.931 1.627 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.069 -7.969 -0.865 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.128 -5.617 -0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.528 -6.328 -0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.545 -6.596 -2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.718 -6.151 -2.277 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.390 -6.493 -5.037 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.873 -6.051 -4.750 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.224 -6.097 -6.693 1.00 0.00 H new ATOM 602 N TYR A 38 -0.015 -8.994 -0.048 1.00 0.00 N ATOM 603 CA TYR A 38 0.939 -10.114 -0.356 1.00 0.00 C ATOM 604 C TYR A 38 0.858 -11.235 0.705 1.00 0.00 C ATOM 605 O TYR A 38 1.834 -11.911 0.962 1.00 0.00 O ATOM 606 CB TYR A 38 2.350 -9.479 -0.429 1.00 0.00 C ATOM 607 CG TYR A 38 2.868 -9.069 0.940 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.632 -7.776 1.423 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.600 -9.978 1.717 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.121 -7.394 2.677 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.086 -9.597 2.973 1.00 0.00 C ATOM 612 CZ TYR A 38 3.846 -8.305 3.453 1.00 0.00 C ATOM 613 OH TYR A 38 4.328 -7.927 4.689 1.00 0.00 O ATOM 0 H TYR A 38 0.307 -8.325 0.651 1.00 0.00 H new ATOM 0 HA TYR A 38 0.688 -10.595 -1.301 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.043 -10.189 -0.880 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.320 -8.606 -1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.071 -7.072 0.826 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.789 -10.974 1.346 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.939 -6.396 3.046 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.646 -10.300 3.571 1.00 0.00 H new ATOM 0 HH TYR A 38 4.076 -8.598 5.357 1.00 0.00 H new ATOM 623 N GLN A 39 -0.297 -11.460 1.308 1.00 0.00 N ATOM 624 CA GLN A 39 -0.397 -12.561 2.333 1.00 0.00 C ATOM 625 C GLN A 39 -0.365 -13.931 1.638 1.00 0.00 C ATOM 626 O GLN A 39 0.251 -14.860 2.124 1.00 0.00 O ATOM 627 CB GLN A 39 -1.734 -12.366 3.067 1.00 0.00 C ATOM 628 CG GLN A 39 -1.780 -13.275 4.296 1.00 0.00 C ATOM 629 CD GLN A 39 -2.423 -14.616 3.919 1.00 0.00 C ATOM 630 OE1 GLN A 39 -1.740 -15.527 3.495 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.716 -14.781 4.055 1.00 0.00 N ATOM 0 H GLN A 39 -1.158 -10.940 1.138 1.00 0.00 H new ATOM 0 HA GLN A 39 0.438 -12.524 3.032 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.847 -11.324 3.368 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.564 -12.597 2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.772 -13.438 4.679 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.350 -12.798 5.093 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.293 -14.019 4.411 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.146 -15.672 3.805 1.00 0.00 H new ATOM 640 N LYS A 40 -1.019 -14.064 0.504 1.00 0.00 N ATOM 641 CA LYS A 40 -1.018 -15.376 -0.216 1.00 0.00 C ATOM 642 C LYS A 40 -0.386 -15.244 -1.617 1.00 0.00 C ATOM 643 O LYS A 40 -0.701 -16.011 -2.508 1.00 0.00 O ATOM 644 CB LYS A 40 -2.488 -15.738 -0.350 1.00 0.00 C ATOM 645 CG LYS A 40 -2.647 -17.259 -0.356 1.00 0.00 C ATOM 646 CD LYS A 40 -2.442 -17.801 1.060 1.00 0.00 C ATOM 647 CE LYS A 40 -2.614 -19.321 1.055 1.00 0.00 C ATOM 648 NZ LYS A 40 -2.608 -19.712 2.493 1.00 0.00 N ATOM 0 H LYS A 40 -1.551 -13.321 0.050 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.438 -16.128 0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.055 -15.307 0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.894 -15.317 -1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.638 -17.530 -0.720 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.924 -17.708 -1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.448 -17.538 1.421 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.160 -17.346 1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.546 -19.612 0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.806 -19.808 0.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.722 -20.743 2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.706 -19.429 2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.392 -19.238 2.985 1.00 0.00 H new ATOM 662 N TRP A 41 0.495 -14.285 -1.827 1.00 0.00 N ATOM 663 CA TRP A 41 1.123 -14.136 -3.189 1.00 0.00 C ATOM 664 C TRP A 41 2.072 -15.313 -3.464 1.00 0.00 C ATOM 665 O TRP A 41 2.087 -15.853 -4.554 1.00 0.00 O ATOM 666 CB TRP A 41 1.906 -12.810 -3.172 1.00 0.00 C ATOM 667 CG TRP A 41 2.489 -12.535 -4.526 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.873 -12.771 -5.710 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.791 -11.967 -4.852 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.716 -12.388 -6.738 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.909 -11.885 -6.260 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.871 -11.520 -4.070 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.057 -11.379 -6.869 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.029 -11.009 -4.680 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.122 -10.940 -6.077 1.00 0.00 C ATOM 0 H TRP A 41 0.802 -13.609 -1.127 1.00 0.00 H new ATOM 0 HA TRP A 41 0.366 -14.132 -3.974 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.246 -11.993 -2.880 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.702 -12.859 -2.429 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.885 -13.190 -5.831 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.484 -12.468 -7.728 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.810 -11.570 -2.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.123 -11.327 -7.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.852 -10.668 -4.069 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.015 -10.548 -6.541 1.00 0.00 H new ATOM 686 N MET A 42 2.864 -15.718 -2.491 1.00 0.00 N ATOM 687 CA MET A 42 3.803 -16.861 -2.720 1.00 0.00 C ATOM 688 C MET A 42 4.070 -17.612 -1.404 1.00 0.00 C ATOM 689 O MET A 42 5.186 -18.011 -1.131 1.00 0.00 O ATOM 690 CB MET A 42 5.094 -16.219 -3.248 1.00 0.00 C ATOM 691 CG MET A 42 5.533 -16.923 -4.534 1.00 0.00 C ATOM 692 SD MET A 42 6.522 -15.788 -5.541 1.00 0.00 S ATOM 693 CE MET A 42 5.226 -14.562 -5.846 1.00 0.00 C ATOM 0 H MET A 42 2.898 -15.308 -1.558 1.00 0.00 H new ATOM 0 HA MET A 42 3.396 -17.591 -3.419 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.932 -15.158 -3.440 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.880 -16.290 -2.497 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.115 -17.813 -4.293 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.660 -17.256 -5.095 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.175 -14.345 -6.913 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.267 -14.955 -5.509 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.455 -13.647 -5.300 1.00 0.00 H new ATOM 703 N GLU A 43 3.055 -17.815 -0.581 1.00 0.00 N ATOM 704 CA GLU A 43 3.256 -18.544 0.715 1.00 0.00 C ATOM 705 C GLU A 43 4.406 -17.912 1.524 1.00 0.00 C ATOM 706 O GLU A 43 4.918 -16.870 1.163 1.00 0.00 O ATOM 707 CB GLU A 43 3.601 -19.983 0.321 1.00 0.00 C ATOM 708 CG GLU A 43 2.437 -20.590 -0.465 1.00 0.00 C ATOM 709 CD GLU A 43 1.328 -21.003 0.504 1.00 0.00 C ATOM 710 OE1 GLU A 43 0.651 -20.122 1.010 1.00 0.00 O ATOM 711 OE2 GLU A 43 1.173 -22.192 0.726 1.00 0.00 O ATOM 0 H GLU A 43 2.099 -17.505 -0.756 1.00 0.00 H new ATOM 0 HA GLU A 43 2.369 -18.498 1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.509 -19.998 -0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.801 -20.577 1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.054 -19.867 -1.185 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.779 -21.455 -1.033 1.00 0.00 H new ATOM 718 N GLU A 44 4.817 -18.532 2.616 1.00 0.00 N ATOM 719 CA GLU A 44 5.933 -17.962 3.444 1.00 0.00 C ATOM 720 C GLU A 44 5.633 -16.502 3.829 1.00 0.00 C ATOM 721 O GLU A 44 4.548 -16.007 3.586 1.00 0.00 O ATOM 722 CB GLU A 44 7.183 -18.041 2.558 1.00 0.00 C ATOM 723 CG GLU A 44 8.034 -19.245 2.972 1.00 0.00 C ATOM 724 CD GLU A 44 8.748 -18.938 4.290 1.00 0.00 C ATOM 725 OE1 GLU A 44 8.268 -19.387 5.318 1.00 0.00 O ATOM 726 OE2 GLU A 44 9.761 -18.260 4.249 1.00 0.00 O ATOM 0 H GLU A 44 4.426 -19.407 2.966 1.00 0.00 H new ATOM 0 HA GLU A 44 6.064 -18.511 4.376 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.893 -18.131 1.511 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.764 -17.124 2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.404 -20.127 3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.764 -19.472 2.195 1.00 0.00 H new ATOM 733 N GLN A 45 6.582 -15.809 4.425 1.00 0.00 N ATOM 734 CA GLN A 45 6.336 -14.386 4.816 1.00 0.00 C ATOM 735 C GLN A 45 7.242 -13.447 4.003 1.00 0.00 C ATOM 736 O GLN A 45 8.435 -13.662 3.911 1.00 0.00 O ATOM 737 CB GLN A 45 6.687 -14.315 6.304 1.00 0.00 C ATOM 738 CG GLN A 45 5.760 -15.241 7.094 1.00 0.00 C ATOM 739 CD GLN A 45 4.335 -14.674 7.080 1.00 0.00 C ATOM 740 OE1 GLN A 45 4.152 -13.474 7.022 1.00 0.00 O ATOM 741 NE2 GLN A 45 3.307 -15.486 7.131 1.00 0.00 N ATOM 0 H GLN A 45 7.509 -16.168 4.654 1.00 0.00 H new ATOM 0 HA GLN A 45 5.308 -14.079 4.626 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.726 -14.607 6.457 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.587 -13.291 6.663 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.769 -16.240 6.658 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.114 -15.338 8.120 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.455 -16.494 7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.359 -15.110 7.122 1.00 0.00 H new ATOM 750 N ALA A 46 6.686 -12.407 3.413 1.00 0.00 N ATOM 751 CA ALA A 46 7.524 -11.465 2.611 1.00 0.00 C ATOM 752 C ALA A 46 7.435 -10.048 3.198 1.00 0.00 C ATOM 753 O ALA A 46 6.776 -9.185 2.646 1.00 0.00 O ATOM 754 CB ALA A 46 6.925 -11.506 1.203 1.00 0.00 C ATOM 0 H ALA A 46 5.693 -12.176 3.455 1.00 0.00 H new ATOM 0 HA ALA A 46 8.578 -11.742 2.612 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.486 -10.838 0.549 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.978 -12.523 0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.884 -11.186 1.241 1.00 0.00 H new ATOM 760 N GLN A 47 8.098 -9.793 4.309 1.00 0.00 N ATOM 761 CA GLN A 47 8.043 -8.423 4.910 1.00 0.00 C ATOM 762 C GLN A 47 9.383 -7.694 4.707 1.00 0.00 C ATOM 763 O GLN A 47 9.826 -6.957 5.569 1.00 0.00 O ATOM 764 CB GLN A 47 7.765 -8.640 6.402 1.00 0.00 C ATOM 765 CG GLN A 47 6.699 -7.648 6.875 1.00 0.00 C ATOM 766 CD GLN A 47 6.881 -7.373 8.373 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.988 -7.164 8.828 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.839 -7.364 9.168 1.00 0.00 N ATOM 0 H GLN A 47 8.668 -10.469 4.817 1.00 0.00 H new ATOM 0 HA GLN A 47 7.274 -7.806 4.444 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.427 -9.662 6.575 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.682 -8.506 6.976 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.778 -6.718 6.312 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.704 -8.051 6.687 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.908 -7.539 8.790 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.959 -7.182 10.164 1.00 0.00 H new ATOM 777 N SER A 48 10.029 -7.883 3.573 1.00 0.00 N ATOM 778 CA SER A 48 11.329 -7.189 3.322 1.00 0.00 C ATOM 779 C SER A 48 11.166 -6.185 2.169 1.00 0.00 C ATOM 780 O SER A 48 11.445 -5.011 2.323 1.00 0.00 O ATOM 781 CB SER A 48 12.310 -8.297 2.938 1.00 0.00 C ATOM 782 OG SER A 48 12.548 -9.126 4.067 1.00 0.00 O ATOM 0 H SER A 48 9.708 -8.487 2.816 1.00 0.00 H new ATOM 0 HA SER A 48 11.677 -6.630 4.191 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.905 -8.889 2.117 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.246 -7.864 2.587 1.00 0.00 H new ATOM 0 HG SER A 48 13.175 -9.838 3.823 1.00 0.00 H new ATOM 788 N LEU A 49 10.706 -6.633 1.016 1.00 0.00 N ATOM 789 CA LEU A 49 10.520 -5.678 -0.137 1.00 0.00 C ATOM 790 C LEU A 49 9.504 -4.566 0.207 1.00 0.00 C ATOM 791 O LEU A 49 9.518 -3.517 -0.411 1.00 0.00 O ATOM 792 CB LEU A 49 10.021 -6.512 -1.336 1.00 0.00 C ATOM 793 CG LEU A 49 8.670 -7.175 -1.004 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.661 -6.881 -2.119 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.854 -8.693 -0.875 1.00 0.00 C ATOM 0 H LEU A 49 10.455 -7.603 0.824 1.00 0.00 H new ATOM 0 HA LEU A 49 11.462 -5.180 -0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.914 -5.873 -2.212 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.757 -7.276 -1.587 1.00 0.00 H new ATOM 0 HG LEU A 49 8.299 -6.772 -0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.707 -7.352 -1.880 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.522 -5.804 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.035 -7.278 -3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.896 -9.157 -0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.231 -9.095 -1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.566 -8.907 -0.078 1.00 0.00 H new ATOM 807 N ILE A 50 8.627 -4.763 1.180 1.00 0.00 N ATOM 808 CA ILE A 50 7.641 -3.675 1.522 1.00 0.00 C ATOM 809 C ILE A 50 8.393 -2.472 2.120 1.00 0.00 C ATOM 810 O ILE A 50 8.097 -1.335 1.803 1.00 0.00 O ATOM 811 CB ILE A 50 6.662 -4.272 2.557 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.888 -5.443 1.925 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.671 -3.198 3.028 1.00 0.00 C ATOM 814 CD1 ILE A 50 5.064 -4.957 0.728 1.00 0.00 C ATOM 0 H ILE A 50 8.554 -5.613 1.740 1.00 0.00 H new ATOM 0 HA ILE A 50 7.102 -3.329 0.640 1.00 0.00 H new ATOM 0 HB ILE A 50 7.232 -4.632 3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.585 -6.217 1.604 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.230 -5.895 2.667 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.986 -3.630 3.757 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.218 -2.375 3.487 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.105 -2.826 2.174 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.523 -5.798 0.293 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.353 -4.200 1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.729 -4.527 -0.021 1.00 0.00 H new ATOM 826 N ASP A 51 9.364 -2.711 2.981 1.00 0.00 N ATOM 827 CA ASP A 51 10.124 -1.557 3.585 1.00 0.00 C ATOM 828 C ASP A 51 10.887 -0.796 2.489 1.00 0.00 C ATOM 829 O ASP A 51 10.948 0.419 2.505 1.00 0.00 O ATOM 830 CB ASP A 51 11.113 -2.158 4.598 1.00 0.00 C ATOM 831 CG ASP A 51 10.426 -2.300 5.958 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.201 -1.284 6.596 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.136 -3.422 6.340 1.00 0.00 O ATOM 0 H ASP A 51 9.660 -3.638 3.288 1.00 0.00 H new ATOM 0 HA ASP A 51 9.447 -0.853 4.069 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.460 -3.131 4.250 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.992 -1.519 4.687 1.00 0.00 H new ATOM 838 N LYS A 52 11.469 -1.496 1.534 1.00 0.00 N ATOM 839 CA LYS A 52 12.224 -0.780 0.440 1.00 0.00 C ATOM 840 C LYS A 52 11.255 0.038 -0.431 1.00 0.00 C ATOM 841 O LYS A 52 11.591 1.118 -0.879 1.00 0.00 O ATOM 842 CB LYS A 52 12.913 -1.863 -0.407 1.00 0.00 C ATOM 843 CG LYS A 52 14.133 -2.401 0.344 1.00 0.00 C ATOM 844 CD LYS A 52 15.067 -3.108 -0.639 1.00 0.00 C ATOM 845 CE LYS A 52 16.498 -3.076 -0.098 1.00 0.00 C ATOM 846 NZ LYS A 52 17.299 -3.855 -1.083 1.00 0.00 N ATOM 0 H LYS A 52 11.456 -2.513 1.463 1.00 0.00 H new ATOM 0 HA LYS A 52 12.954 -0.088 0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.215 -2.674 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 52 13.218 -1.449 -1.368 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.659 -1.584 0.838 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.817 -3.094 1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.745 -4.139 -0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.024 -2.620 -1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.865 -2.053 -0.012 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.554 -3.520 0.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 18.294 -3.878 -0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.931 -4.826 -1.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 17.232 -3.405 -2.018 1.00 0.00 H new ATOM 860 N THR A 53 10.056 -0.459 -0.677 1.00 0.00 N ATOM 861 CA THR A 53 9.086 0.322 -1.521 1.00 0.00 C ATOM 862 C THR A 53 8.314 1.323 -0.648 1.00 0.00 C ATOM 863 O THR A 53 8.078 2.446 -1.053 1.00 0.00 O ATOM 864 CB THR A 53 8.121 -0.706 -2.142 1.00 0.00 C ATOM 865 OG1 THR A 53 8.860 -1.705 -2.856 1.00 0.00 O ATOM 866 CG2 THR A 53 7.149 0.008 -3.088 1.00 0.00 C ATOM 0 H THR A 53 9.714 -1.357 -0.335 1.00 0.00 H new ATOM 0 HA THR A 53 9.601 0.892 -2.294 1.00 0.00 H new ATOM 0 HB THR A 53 7.555 -1.192 -1.348 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.168 -2.394 -2.230 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.467 -0.720 -3.527 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.578 0.750 -2.530 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.710 0.503 -3.881 1.00 0.00 H new ATOM 874 N THR A 54 7.921 0.934 0.551 1.00 0.00 N ATOM 875 CA THR A 54 7.164 1.894 1.437 1.00 0.00 C ATOM 876 C THR A 54 8.004 3.158 1.691 1.00 0.00 C ATOM 877 O THR A 54 7.475 4.252 1.743 1.00 0.00 O ATOM 878 CB THR A 54 6.903 1.163 2.765 1.00 0.00 C ATOM 879 OG1 THR A 54 8.113 0.582 3.230 1.00 0.00 O ATOM 880 CG2 THR A 54 5.859 0.067 2.549 1.00 0.00 C ATOM 0 H THR A 54 8.087 0.010 0.950 1.00 0.00 H new ATOM 0 HA THR A 54 6.230 2.202 0.967 1.00 0.00 H new ATOM 0 HB THR A 54 6.533 1.873 3.504 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.075 -0.390 3.113 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.675 -0.451 3.490 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.931 0.514 2.193 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.226 -0.645 1.810 1.00 0.00 H new ATOM 888 N ALA A 55 9.309 3.023 1.845 1.00 0.00 N ATOM 889 CA ALA A 55 10.159 4.237 2.090 1.00 0.00 C ATOM 890 C ALA A 55 10.671 4.803 0.756 1.00 0.00 C ATOM 891 O ALA A 55 10.701 6.003 0.561 1.00 0.00 O ATOM 892 CB ALA A 55 11.336 3.769 2.958 1.00 0.00 C ATOM 0 H ALA A 55 9.813 2.137 1.812 1.00 0.00 H new ATOM 0 HA ALA A 55 9.593 5.027 2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.991 4.614 3.169 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.957 3.361 3.895 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.896 2.999 2.427 1.00 0.00 H new ATOM 898 N ALA A 56 11.068 3.952 -0.171 1.00 0.00 N ATOM 899 CA ALA A 56 11.568 4.464 -1.494 1.00 0.00 C ATOM 900 C ALA A 56 10.437 4.458 -2.536 1.00 0.00 C ATOM 901 O ALA A 56 10.590 3.923 -3.619 1.00 0.00 O ATOM 902 CB ALA A 56 12.682 3.510 -1.917 1.00 0.00 C ATOM 0 H ALA A 56 11.067 2.937 -0.069 1.00 0.00 H new ATOM 0 HA ALA A 56 11.926 5.490 -1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.089 3.829 -2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.472 3.518 -1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.281 2.501 -2.011 1.00 0.00 H new ATOM 908 N PHE A 57 9.308 5.050 -2.224 1.00 0.00 N ATOM 909 CA PHE A 57 8.177 5.077 -3.211 1.00 0.00 C ATOM 910 C PHE A 57 8.236 6.363 -4.053 1.00 0.00 C ATOM 911 O PHE A 57 8.313 6.306 -5.266 1.00 0.00 O ATOM 912 CB PHE A 57 6.884 5.035 -2.384 1.00 0.00 C ATOM 913 CG PHE A 57 5.742 4.566 -3.253 1.00 0.00 C ATOM 914 CD1 PHE A 57 5.545 3.196 -3.472 1.00 0.00 C ATOM 915 CD2 PHE A 57 4.880 5.499 -3.841 1.00 0.00 C ATOM 916 CE1 PHE A 57 4.486 2.763 -4.279 1.00 0.00 C ATOM 917 CE2 PHE A 57 3.821 5.065 -4.647 1.00 0.00 C ATOM 918 CZ PHE A 57 3.625 3.696 -4.866 1.00 0.00 C ATOM 0 H PHE A 57 9.120 5.513 -1.335 1.00 0.00 H new ATOM 0 HA PHE A 57 8.231 4.235 -3.901 1.00 0.00 H new ATOM 0 HB2 PHE A 57 7.006 4.364 -1.533 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.666 6.024 -1.981 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.209 2.475 -3.019 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.032 6.555 -3.673 1.00 0.00 H new ATOM 0 HE1 PHE A 57 4.334 1.707 -4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.156 5.785 -5.100 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.809 3.360 -5.488 1.00 0.00 H new ATOM 928 N GLN A 58 8.201 7.521 -3.424 1.00 0.00 N ATOM 929 CA GLN A 58 8.254 8.797 -4.205 1.00 0.00 C ATOM 930 C GLN A 58 8.849 9.931 -3.351 1.00 0.00 C ATOM 931 O GLN A 58 8.382 11.055 -3.402 1.00 0.00 O ATOM 932 CB GLN A 58 6.799 9.101 -4.560 1.00 0.00 C ATOM 933 CG GLN A 58 6.738 9.759 -5.941 1.00 0.00 C ATOM 934 CD GLN A 58 5.452 9.326 -6.657 1.00 0.00 C ATOM 935 OE1 GLN A 58 4.975 8.228 -6.452 1.00 0.00 O ATOM 936 NE2 GLN A 58 4.864 10.144 -7.497 1.00 0.00 N ATOM 0 H GLN A 58 8.139 7.633 -2.412 1.00 0.00 H new ATOM 0 HA GLN A 58 8.884 8.710 -5.090 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.213 8.182 -4.557 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.361 9.761 -3.811 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.763 10.844 -5.840 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.609 9.473 -6.531 1.00 0.00 H new ATOM 0 HE21 GLN A 58 5.261 11.067 -7.672 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.010 9.857 -7.975 1.00 0.00 H new ATOM 945 N GLN A 59 9.870 9.651 -2.568 1.00 0.00 N ATOM 946 CA GLN A 59 10.479 10.720 -1.722 1.00 0.00 C ATOM 947 C GLN A 59 11.973 10.874 -2.055 1.00 0.00 C ATOM 948 O GLN A 59 12.828 10.544 -1.253 1.00 0.00 O ATOM 949 CB GLN A 59 10.293 10.238 -0.281 1.00 0.00 C ATOM 950 CG GLN A 59 10.292 11.441 0.663 1.00 0.00 C ATOM 951 CD GLN A 59 10.745 10.995 2.059 1.00 0.00 C ATOM 952 OE1 GLN A 59 11.804 11.381 2.514 1.00 0.00 O ATOM 953 NE2 GLN A 59 9.986 10.195 2.768 1.00 0.00 N ATOM 0 H GLN A 59 10.302 8.731 -2.482 1.00 0.00 H new ATOM 0 HA GLN A 59 10.017 11.693 -1.888 1.00 0.00 H new ATOM 0 HB2 GLN A 59 9.356 9.689 -0.188 1.00 0.00 H new ATOM 0 HB3 GLN A 59 11.094 9.550 -0.010 1.00 0.00 H new ATOM 0 HG2 GLN A 59 10.958 12.216 0.283 1.00 0.00 H new ATOM 0 HG3 GLN A 59 9.294 11.876 0.714 1.00 0.00 H new ATOM 0 HE21 GLN A 59 9.096 9.869 2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 59 10.285 9.899 3.697 1.00 0.00 H new ATOM 962 N GLY A 60 12.299 11.375 -3.231 1.00 0.00 N ATOM 963 CA GLY A 60 13.735 11.545 -3.602 1.00 0.00 C ATOM 964 C GLY A 60 14.110 10.525 -4.687 1.00 0.00 C ATOM 965 O GLY A 60 14.184 9.340 -4.425 1.00 0.00 O ATOM 0 H GLY A 60 11.630 11.670 -3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.910 12.558 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 60 14.367 11.407 -2.725 1.00 0.00 H new ATOM 969 N LYS A 61 14.348 10.973 -5.905 1.00 0.00 N ATOM 970 CA LYS A 61 14.718 10.012 -6.994 1.00 0.00 C ATOM 971 C LYS A 61 15.440 10.735 -8.140 1.00 0.00 C ATOM 972 O LYS A 61 16.276 10.113 -8.774 1.00 0.00 O ATOM 973 CB LYS A 61 13.388 9.419 -7.476 1.00 0.00 C ATOM 974 CG LYS A 61 12.472 10.532 -7.996 1.00 0.00 C ATOM 975 CD LYS A 61 12.565 10.603 -9.523 1.00 0.00 C ATOM 976 CE LYS A 61 11.992 11.935 -10.010 1.00 0.00 C ATOM 977 NZ LYS A 61 11.350 11.624 -11.318 1.00 0.00 N ATOM 978 OXT LYS A 61 15.142 11.897 -8.361 1.00 0.00 O ATOM 0 H LYS A 61 14.302 11.953 -6.186 1.00 0.00 H new ATOM 0 HA LYS A 61 15.402 9.241 -6.639 1.00 0.00 H new ATOM 0 HB2 LYS A 61 13.571 8.690 -8.265 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.900 8.888 -6.658 1.00 0.00 H new ATOM 0 HG2 LYS A 61 11.443 10.341 -7.693 1.00 0.00 H new ATOM 0 HG3 LYS A 61 12.761 11.488 -7.559 1.00 0.00 H new ATOM 0 HD2 LYS A 61 13.603 10.505 -9.839 1.00 0.00 H new ATOM 0 HD3 LYS A 61 12.016 9.774 -9.970 1.00 0.00 H new ATOM 0 HE2 LYS A 61 11.268 12.336 -9.301 1.00 0.00 H new ATOM 0 HE3 LYS A 61 12.776 12.684 -10.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.934 12.490 -11.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 12.064 11.251 -11.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 10.603 10.914 -11.178 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.608 2.248 -0.028 1.00 0.00 ZN