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+ -138:sc= -2.06 (180deg=-5.36!) 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 130:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0461 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= -2.44! X(o=-2.4!,f=-2) USER MOD Single : A 17 SER OG : rot 180:sc= 0.436 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 66:sc= 0.795 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 68:sc= 1.16 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= -0.319 K(o=-0.32,f=-2.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -102:sc= -2.98! 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 -131:sc= -5.96! (180deg=-8.4!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.109) USER MOD Single : A 53 THR OG1 : rot 79:sc= 0.0309 USER MOD Single : A 54 THR OG1 : rot -90:sc= 0.532 USER MOD Single : A 58 GLN : amide:sc=-0.00735 X(o=-0.0073,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0.00083) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.683 13.043 -15.606 1.00 0.00 N ATOM 2 CA MET A 1 -7.431 12.522 -16.254 1.00 0.00 C ATOM 3 C MET A 1 -6.353 12.219 -15.196 1.00 0.00 C ATOM 4 O MET A 1 -5.794 11.140 -15.194 1.00 0.00 O ATOM 5 CB MET A 1 -6.949 13.623 -17.216 1.00 0.00 C ATOM 6 CG MET A 1 -6.626 13.011 -18.581 1.00 0.00 C ATOM 7 SD MET A 1 -6.889 14.249 -19.874 1.00 0.00 S ATOM 8 CE MET A 1 -7.940 13.238 -20.946 1.00 0.00 C ATOM 0 H1 MET A 1 -9.514 12.608 -16.055 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.674 12.807 -14.593 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.729 14.076 -15.720 1.00 0.00 H new ATOM 0 HA MET A 1 -7.625 11.590 -16.785 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.718 14.388 -17.323 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.065 14.114 -16.809 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.593 12.663 -18.600 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.259 12.142 -18.761 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.226 13.816 -21.825 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.392 12.349 -21.259 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.835 12.939 -20.401 1.00 0.00 H new ATOM 20 N PRO A 2 -6.081 13.173 -14.325 1.00 0.00 N ATOM 21 CA PRO A 2 -5.052 12.956 -13.282 1.00 0.00 C ATOM 22 C PRO A 2 -5.628 12.118 -12.129 1.00 0.00 C ATOM 23 O PRO A 2 -6.366 12.622 -11.303 1.00 0.00 O ATOM 24 CB PRO A 2 -4.711 14.366 -12.811 1.00 0.00 C ATOM 25 CG PRO A 2 -5.921 15.194 -13.115 1.00 0.00 C ATOM 26 CD PRO A 2 -6.685 14.512 -14.224 1.00 0.00 C ATOM 0 HA PRO A 2 -4.180 12.414 -13.648 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.484 14.379 -11.745 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.832 14.751 -13.329 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.546 15.296 -12.228 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.629 16.200 -13.416 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.748 14.450 -13.993 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.594 15.059 -15.162 1.00 0.00 H new ATOM 34 N LYS A 3 -5.300 10.843 -12.064 1.00 0.00 N ATOM 35 CA LYS A 3 -5.835 9.986 -10.964 1.00 0.00 C ATOM 36 C LYS A 3 -4.726 9.070 -10.422 1.00 0.00 C ATOM 37 O LYS A 3 -3.749 8.809 -11.101 1.00 0.00 O ATOM 38 CB LYS A 3 -6.947 9.160 -11.611 1.00 0.00 C ATOM 39 CG LYS A 3 -8.043 10.094 -12.132 1.00 0.00 C ATOM 40 CD LYS A 3 -9.403 9.405 -12.014 1.00 0.00 C ATOM 41 CE LYS A 3 -10.518 10.431 -12.227 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.782 9.648 -12.147 1.00 0.00 N ATOM 0 H LYS A 3 -4.687 10.366 -12.725 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.203 10.573 -10.122 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.543 8.565 -12.430 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.365 8.462 -10.886 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.044 11.023 -11.562 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.847 10.358 -13.171 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.483 8.607 -12.752 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.504 8.942 -11.032 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.488 11.211 -11.466 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.420 10.925 -13.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.594 10.284 -12.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.786 8.918 -12.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.851 9.195 -11.214 1.00 0.00 H new ATOM 56 N PHE A 4 -4.862 8.578 -9.207 1.00 0.00 N ATOM 57 CA PHE A 4 -3.808 7.683 -8.638 1.00 0.00 C ATOM 58 C PHE A 4 -4.384 6.273 -8.397 1.00 0.00 C ATOM 59 O PHE A 4 -5.586 6.091 -8.351 1.00 0.00 O ATOM 60 CB PHE A 4 -3.398 8.347 -7.317 1.00 0.00 C ATOM 61 CG PHE A 4 -2.364 7.498 -6.612 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.701 6.825 -5.433 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.073 7.381 -7.140 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.749 6.034 -4.780 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.119 6.590 -6.487 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.458 5.917 -5.308 1.00 0.00 C ATOM 0 H PHE A 4 -5.655 8.759 -8.592 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.956 7.560 -9.307 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.995 9.341 -7.510 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.272 8.476 -6.678 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.697 6.916 -5.026 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.813 7.900 -8.050 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.010 5.515 -3.870 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.878 6.500 -6.893 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.277 5.307 -4.805 1.00 0.00 H new ATOM 76 N TYR A 5 -3.535 5.274 -8.246 1.00 0.00 N ATOM 77 CA TYR A 5 -4.039 3.886 -8.016 1.00 0.00 C ATOM 78 C TYR A 5 -3.225 3.203 -6.902 1.00 0.00 C ATOM 79 O TYR A 5 -2.008 3.244 -6.910 1.00 0.00 O ATOM 80 CB TYR A 5 -3.824 3.172 -9.354 1.00 0.00 C ATOM 81 CG TYR A 5 -4.311 1.743 -9.262 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.613 1.473 -8.830 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.457 0.690 -9.610 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.065 0.152 -8.747 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.908 -0.633 -9.527 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.212 -0.902 -9.096 1.00 0.00 C ATOM 87 OH TYR A 5 -5.658 -2.206 -9.014 1.00 0.00 O ATOM 0 H TYR A 5 -2.520 5.366 -8.273 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.082 3.866 -7.701 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.359 3.697 -10.146 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.767 3.188 -9.618 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.271 2.286 -8.560 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.451 0.898 -9.942 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.071 -0.055 -8.414 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.250 -1.446 -9.796 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.942 -2.815 -9.293 1.00 0.00 H new ATOM 97 N CYS A 6 -3.879 2.568 -5.948 1.00 0.00 N ATOM 98 CA CYS A 6 -3.124 1.882 -4.853 1.00 0.00 C ATOM 99 C CYS A 6 -3.302 0.359 -4.964 1.00 0.00 C ATOM 100 O CYS A 6 -4.260 -0.190 -4.453 1.00 0.00 O ATOM 101 CB CYS A 6 -3.732 2.394 -3.544 1.00 0.00 C ATOM 102 SG CYS A 6 -2.733 1.810 -2.152 1.00 0.00 S ATOM 0 H CYS A 6 -4.895 2.498 -5.885 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.055 2.090 -4.906 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.769 3.483 -3.548 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.758 2.041 -3.444 1.00 0.00 H new ATOM 107 N ASP A 7 -2.391 -0.334 -5.625 1.00 0.00 N ATOM 108 CA ASP A 7 -2.533 -1.835 -5.751 1.00 0.00 C ATOM 109 C ASP A 7 -2.743 -2.477 -4.363 1.00 0.00 C ATOM 110 O ASP A 7 -3.489 -3.429 -4.229 1.00 0.00 O ATOM 111 CB ASP A 7 -1.232 -2.355 -6.388 1.00 0.00 C ATOM 112 CG ASP A 7 -0.034 -1.954 -5.525 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.632 -2.843 -5.020 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.198 -0.764 -5.384 1.00 0.00 O ATOM 0 H ASP A 7 -1.568 0.065 -6.076 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.398 -2.092 -6.363 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.273 -3.440 -6.487 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.120 -1.947 -7.393 1.00 0.00 H new ATOM 119 N TYR A 8 -2.106 -1.957 -3.330 1.00 0.00 N ATOM 120 CA TYR A 8 -2.304 -2.551 -1.957 1.00 0.00 C ATOM 121 C TYR A 8 -3.785 -2.443 -1.544 1.00 0.00 C ATOM 122 O TYR A 8 -4.296 -3.298 -0.844 1.00 0.00 O ATOM 123 CB TYR A 8 -1.431 -1.736 -0.987 1.00 0.00 C ATOM 124 CG TYR A 8 0.021 -1.854 -1.384 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.717 -3.045 -1.149 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.672 -0.770 -1.986 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.063 -3.153 -1.517 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.018 -0.879 -2.354 1.00 0.00 C ATOM 129 CZ TYR A 8 2.714 -2.070 -2.119 1.00 0.00 C ATOM 130 OH TYR A 8 4.041 -2.178 -2.481 1.00 0.00 O ATOM 0 H TYR A 8 -1.469 -1.162 -3.375 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.026 -3.605 -1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.737 -0.690 -0.999 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.569 -2.097 0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.216 -3.881 -0.684 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.136 0.150 -2.166 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.600 -4.073 -1.336 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.520 -0.044 -2.820 1.00 0.00 H new ATOM 0 HH TYR A 8 4.152 -1.886 -3.410 1.00 0.00 H new ATOM 140 N CYS A 9 -4.482 -1.403 -1.966 1.00 0.00 N ATOM 141 CA CYS A 9 -5.928 -1.261 -1.581 1.00 0.00 C ATOM 142 C CYS A 9 -6.882 -1.772 -2.687 1.00 0.00 C ATOM 143 O CYS A 9 -8.082 -1.786 -2.492 1.00 0.00 O ATOM 144 CB CYS A 9 -6.146 0.240 -1.359 1.00 0.00 C ATOM 145 SG CYS A 9 -5.467 0.715 0.246 1.00 0.00 S ATOM 0 H CYS A 9 -4.114 -0.655 -2.554 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.146 -1.856 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.664 0.810 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.210 0.474 -1.400 1.00 0.00 H new ATOM 150 N ASP A 10 -6.384 -2.187 -3.845 1.00 0.00 N ATOM 151 CA ASP A 10 -7.298 -2.679 -4.930 1.00 0.00 C ATOM 152 C ASP A 10 -8.384 -1.631 -5.236 1.00 0.00 C ATOM 153 O ASP A 10 -9.528 -1.973 -5.475 1.00 0.00 O ATOM 154 CB ASP A 10 -7.927 -3.966 -4.387 1.00 0.00 C ATOM 155 CG ASP A 10 -6.998 -5.148 -4.668 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.381 -5.628 -3.731 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.918 -5.552 -5.816 1.00 0.00 O ATOM 0 H ASP A 10 -5.391 -2.203 -4.077 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.760 -2.857 -5.861 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.101 -3.874 -3.315 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.897 -4.134 -4.854 1.00 0.00 H new ATOM 162 N THR A 11 -8.037 -0.360 -5.233 1.00 0.00 N ATOM 163 CA THR A 11 -9.051 0.698 -5.528 1.00 0.00 C ATOM 164 C THR A 11 -8.420 1.801 -6.390 1.00 0.00 C ATOM 165 O THR A 11 -7.219 1.818 -6.590 1.00 0.00 O ATOM 166 CB THR A 11 -9.476 1.247 -4.160 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.444 2.271 -4.345 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.263 1.821 -3.421 1.00 0.00 C ATOM 0 H THR A 11 -7.097 -0.016 -5.039 1.00 0.00 H new ATOM 0 HA THR A 11 -9.905 0.310 -6.083 1.00 0.00 H new ATOM 0 HB THR A 11 -9.902 0.437 -3.567 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.719 2.623 -3.473 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.577 2.208 -2.451 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.521 1.036 -3.276 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.827 2.628 -4.010 1.00 0.00 H new ATOM 176 N TYR A 12 -9.211 2.715 -6.908 1.00 0.00 N ATOM 177 CA TYR A 12 -8.638 3.801 -7.759 1.00 0.00 C ATOM 178 C TYR A 12 -8.912 5.179 -7.135 1.00 0.00 C ATOM 179 O TYR A 12 -10.005 5.443 -6.671 1.00 0.00 O ATOM 180 CB TYR A 12 -9.359 3.663 -9.097 1.00 0.00 C ATOM 181 CG TYR A 12 -8.533 4.304 -10.186 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.864 5.576 -10.665 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.435 3.619 -10.718 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.096 6.162 -11.678 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.666 4.205 -11.729 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.996 5.477 -12.210 1.00 0.00 C ATOM 187 OH TYR A 12 -6.239 6.056 -13.207 1.00 0.00 O ATOM 0 H TYR A 12 -10.222 2.753 -6.777 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.556 3.718 -7.862 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.525 2.610 -9.325 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.339 4.136 -9.044 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.711 6.105 -10.254 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.181 2.637 -10.348 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.352 7.143 -12.050 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.818 3.676 -12.138 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.514 5.448 -13.462 1.00 0.00 H new ATOM 197 N LEU A 13 -7.934 6.064 -7.131 1.00 0.00 N ATOM 198 CA LEU A 13 -8.164 7.427 -6.543 1.00 0.00 C ATOM 199 C LEU A 13 -8.553 8.409 -7.660 1.00 0.00 C ATOM 200 O LEU A 13 -8.367 8.122 -8.829 1.00 0.00 O ATOM 201 CB LEU A 13 -6.836 7.840 -5.893 1.00 0.00 C ATOM 202 CG LEU A 13 -6.696 7.158 -4.531 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.934 5.841 -4.693 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.928 8.077 -3.575 1.00 0.00 C ATOM 0 H LEU A 13 -6.999 5.903 -7.505 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.971 7.427 -5.810 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.002 7.562 -6.538 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.799 8.923 -5.774 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.687 6.956 -4.124 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.835 5.356 -3.722 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.480 5.186 -5.372 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.943 6.042 -5.101 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.828 7.591 -2.605 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.938 8.280 -3.983 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.471 9.015 -3.457 1.00 0.00 H new ATOM 216 N THR A 14 -9.102 9.560 -7.321 1.00 0.00 N ATOM 217 CA THR A 14 -9.503 10.535 -8.391 1.00 0.00 C ATOM 218 C THR A 14 -8.462 11.662 -8.556 1.00 0.00 C ATOM 219 O THR A 14 -8.280 12.171 -9.647 1.00 0.00 O ATOM 220 CB THR A 14 -10.877 11.095 -7.970 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.393 11.902 -9.020 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.765 11.943 -6.694 1.00 0.00 C ATOM 0 H THR A 14 -9.286 9.861 -6.364 1.00 0.00 H new ATOM 0 HA THR A 14 -9.559 10.044 -9.362 1.00 0.00 H new ATOM 0 HB THR A 14 -11.543 10.256 -7.769 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.267 12.259 -8.758 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.750 12.324 -6.423 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.377 11.329 -5.882 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.089 12.779 -6.871 1.00 0.00 H new ATOM 230 N HIS A 15 -7.776 12.063 -7.502 1.00 0.00 N ATOM 231 CA HIS A 15 -6.764 13.153 -7.644 1.00 0.00 C ATOM 232 C HIS A 15 -5.355 12.607 -7.371 1.00 0.00 C ATOM 233 O HIS A 15 -5.138 11.912 -6.396 1.00 0.00 O ATOM 234 CB HIS A 15 -7.142 14.203 -6.594 1.00 0.00 C ATOM 235 CG HIS A 15 -8.536 14.709 -6.847 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.010 14.980 -8.122 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.571 15.000 -5.993 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.279 15.413 -7.999 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.670 15.444 -6.723 1.00 0.00 N ATOM 0 H HIS A 15 -7.877 11.682 -6.561 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.757 13.573 -8.650 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.080 13.769 -5.596 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.435 15.032 -6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.538 14.900 -4.918 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.904 15.700 -8.831 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.579 15.731 -6.361 1.00 0.00 H new ATOM 247 N ASP A 16 -4.394 12.917 -8.217 1.00 0.00 N ATOM 248 CA ASP A 16 -3.004 12.413 -7.988 1.00 0.00 C ATOM 249 C ASP A 16 -2.072 13.588 -7.660 1.00 0.00 C ATOM 250 O ASP A 16 -1.573 14.254 -8.549 1.00 0.00 O ATOM 251 CB ASP A 16 -2.595 11.747 -9.304 1.00 0.00 C ATOM 252 CG ASP A 16 -1.197 11.144 -9.157 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.097 9.929 -9.128 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.248 11.908 -9.077 1.00 0.00 O ATOM 0 H ASP A 16 -4.515 13.494 -9.050 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.947 11.715 -7.152 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.312 10.970 -9.569 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.604 12.478 -10.112 1.00 0.00 H new ATOM 259 N SER A 17 -1.836 13.856 -6.392 1.00 0.00 N ATOM 260 CA SER A 17 -0.944 14.992 -6.017 1.00 0.00 C ATOM 261 C SER A 17 -0.081 14.604 -4.804 1.00 0.00 C ATOM 262 O SER A 17 -0.202 13.506 -4.297 1.00 0.00 O ATOM 263 CB SER A 17 -1.903 16.137 -5.672 1.00 0.00 C ATOM 264 OG SER A 17 -2.037 16.243 -4.260 1.00 0.00 O ATOM 0 H SER A 17 -2.225 13.334 -5.607 1.00 0.00 H new ATOM 0 HA SER A 17 -0.253 15.270 -6.813 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.528 17.074 -6.082 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.877 15.957 -6.127 1.00 0.00 H new ATOM 0 HG SER A 17 -2.649 16.977 -4.044 1.00 0.00 H new ATOM 270 N PRO A 18 0.768 15.512 -4.369 1.00 0.00 N ATOM 271 CA PRO A 18 1.640 15.222 -3.203 1.00 0.00 C ATOM 272 C PRO A 18 0.825 15.182 -1.894 1.00 0.00 C ATOM 273 O PRO A 18 1.196 14.490 -0.964 1.00 0.00 O ATOM 274 CB PRO A 18 2.638 16.378 -3.198 1.00 0.00 C ATOM 275 CG PRO A 18 1.944 17.495 -3.908 1.00 0.00 C ATOM 276 CD PRO A 18 0.998 16.869 -4.900 1.00 0.00 C ATOM 0 HA PRO A 18 2.126 14.249 -3.273 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.905 16.663 -2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.563 16.103 -3.705 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.401 18.122 -3.201 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.665 18.136 -4.415 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.067 17.432 -4.973 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.431 16.838 -5.900 1.00 0.00 H new ATOM 284 N SER A 19 -0.281 15.902 -1.806 1.00 0.00 N ATOM 285 CA SER A 19 -1.091 15.865 -0.540 1.00 0.00 C ATOM 286 C SER A 19 -2.153 14.756 -0.628 1.00 0.00 C ATOM 287 O SER A 19 -2.372 14.035 0.326 1.00 0.00 O ATOM 288 CB SER A 19 -1.761 17.240 -0.417 1.00 0.00 C ATOM 289 OG SER A 19 -1.749 17.646 0.946 1.00 0.00 O ATOM 0 H SER A 19 -0.649 16.502 -2.544 1.00 0.00 H new ATOM 0 HA SER A 19 -0.467 15.653 0.328 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.234 17.971 -1.031 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.786 17.193 -0.786 1.00 0.00 H new ATOM 0 HG SER A 19 -2.175 18.525 1.029 1.00 0.00 H new ATOM 295 N VAL A 20 -2.810 14.606 -1.763 1.00 0.00 N ATOM 296 CA VAL A 20 -3.853 13.521 -1.879 1.00 0.00 C ATOM 297 C VAL A 20 -3.197 12.147 -1.660 1.00 0.00 C ATOM 298 O VAL A 20 -3.664 11.360 -0.859 1.00 0.00 O ATOM 299 CB VAL A 20 -4.443 13.617 -3.301 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.481 12.505 -3.515 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.111 14.986 -3.484 1.00 0.00 C ATOM 0 H VAL A 20 -2.674 15.175 -2.599 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.636 13.641 -1.130 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.642 13.500 -4.031 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.893 12.580 -4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.004 11.533 -3.390 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.284 12.612 -2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.529 15.056 -4.488 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.909 15.103 -2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.371 15.774 -3.343 1.00 0.00 H new ATOM 311 N ARG A 21 -2.116 11.849 -2.360 1.00 0.00 N ATOM 312 CA ARG A 21 -1.446 10.509 -2.163 1.00 0.00 C ATOM 313 C ARG A 21 -1.062 10.337 -0.686 1.00 0.00 C ATOM 314 O ARG A 21 -1.400 9.344 -0.069 1.00 0.00 O ATOM 315 CB ARG A 21 -0.186 10.503 -3.043 1.00 0.00 C ATOM 316 CG ARG A 21 -0.572 10.187 -4.489 1.00 0.00 C ATOM 317 CD ARG A 21 0.686 10.164 -5.361 1.00 0.00 C ATOM 318 NE ARG A 21 1.519 9.062 -4.804 1.00 0.00 N ATOM 319 CZ ARG A 21 2.740 9.301 -4.410 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.649 9.655 -5.276 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.052 9.188 -3.148 1.00 0.00 N ATOM 0 H ARG A 21 -1.676 12.462 -3.046 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.111 9.690 -2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.310 11.472 -2.992 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.523 9.762 -2.675 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.079 9.224 -4.539 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.272 10.935 -4.861 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.438 9.982 -6.407 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.213 11.117 -5.319 1.00 0.00 H new ATOM 0 HE ARG A 21 1.135 8.120 -4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.406 9.745 -6.262 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.603 9.842 -4.967 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.342 8.913 -2.470 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.006 9.375 -2.840 1.00 0.00 H new ATOM 335 N LYS A 22 -0.378 11.306 -0.102 1.00 0.00 N ATOM 336 CA LYS A 22 -0.011 11.176 1.354 1.00 0.00 C ATOM 337 C LYS A 22 -1.300 11.087 2.183 1.00 0.00 C ATOM 338 O LYS A 22 -1.394 10.293 3.101 1.00 0.00 O ATOM 339 CB LYS A 22 0.783 12.437 1.735 1.00 0.00 C ATOM 340 CG LYS A 22 2.158 12.399 1.063 1.00 0.00 C ATOM 341 CD LYS A 22 3.070 13.440 1.714 1.00 0.00 C ATOM 342 CE LYS A 22 4.058 13.976 0.674 1.00 0.00 C ATOM 343 NZ LYS A 22 4.682 15.166 1.315 1.00 0.00 N ATOM 0 H LYS A 22 -0.065 12.162 -0.560 1.00 0.00 H new ATOM 0 HA LYS A 22 0.586 10.283 1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.239 13.329 1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.897 12.494 2.817 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.595 11.405 1.160 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.060 12.602 -0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.474 14.257 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.611 12.994 2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.807 13.227 0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.549 14.247 -0.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.373 15.590 0.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.946 15.865 1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.164 14.876 2.190 1.00 0.00 H new ATOM 357 N THR A 23 -2.316 11.871 1.848 1.00 0.00 N ATOM 358 CA THR A 23 -3.615 11.782 2.616 1.00 0.00 C ATOM 359 C THR A 23 -4.095 10.320 2.593 1.00 0.00 C ATOM 360 O THR A 23 -4.493 9.776 3.606 1.00 0.00 O ATOM 361 CB THR A 23 -4.622 12.693 1.886 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.149 14.032 1.917 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.988 12.621 2.570 1.00 0.00 C ATOM 0 H THR A 23 -2.302 12.555 1.091 1.00 0.00 H new ATOM 0 HA THR A 23 -3.505 12.095 3.654 1.00 0.00 H new ATOM 0 HB THR A 23 -4.724 12.359 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.328 14.101 1.386 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.692 13.268 2.046 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.353 11.594 2.547 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.894 12.949 3.605 1.00 0.00 H new ATOM 371 N HIS A 24 -4.016 9.670 1.446 1.00 0.00 N ATOM 372 CA HIS A 24 -4.425 8.226 1.379 1.00 0.00 C ATOM 373 C HIS A 24 -3.485 7.403 2.279 1.00 0.00 C ATOM 374 O HIS A 24 -3.913 6.490 2.960 1.00 0.00 O ATOM 375 CB HIS A 24 -4.269 7.789 -0.092 1.00 0.00 C ATOM 376 CG HIS A 24 -4.617 6.329 -0.222 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.914 5.885 -0.421 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.843 5.200 -0.140 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.880 4.539 -0.442 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.638 4.071 -0.272 1.00 0.00 N ATOM 0 H HIS A 24 -3.690 10.073 0.567 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.450 8.077 1.717 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.919 8.387 -0.731 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.246 7.961 -0.427 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.742 6.470 -0.531 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.773 5.191 0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.749 3.913 -0.579 1.00 0.00 H new ATOM 388 N CYS A 25 -2.202 7.717 2.284 1.00 0.00 N ATOM 389 CA CYS A 25 -1.242 6.948 3.139 1.00 0.00 C ATOM 390 C CYS A 25 -1.013 7.677 4.474 1.00 0.00 C ATOM 391 O CYS A 25 0.115 7.917 4.864 1.00 0.00 O ATOM 392 CB CYS A 25 0.059 6.898 2.331 1.00 0.00 C ATOM 393 SG CYS A 25 1.065 5.501 2.886 1.00 0.00 S ATOM 0 H CYS A 25 -1.786 8.469 1.734 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.614 5.952 3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.164 6.799 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.612 7.829 2.455 1.00 0.00 H new ATOM 0 HG CYS A 25 2.167 5.459 2.198 1.00 0.00 H new ATOM 399 N SER A 26 -2.067 8.027 5.181 1.00 0.00 N ATOM 400 CA SER A 26 -1.889 8.733 6.485 1.00 0.00 C ATOM 401 C SER A 26 -2.461 7.887 7.633 1.00 0.00 C ATOM 402 O SER A 26 -3.042 8.418 8.561 1.00 0.00 O ATOM 403 CB SER A 26 -2.672 10.036 6.338 1.00 0.00 C ATOM 404 OG SER A 26 -1.836 11.024 5.749 1.00 0.00 O ATOM 0 H SER A 26 -3.035 7.853 4.909 1.00 0.00 H new ATOM 0 HA SER A 26 -0.839 8.911 6.717 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.555 9.875 5.720 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.023 10.375 7.313 1.00 0.00 H new ATOM 0 HG SER A 26 -1.649 10.782 4.818 1.00 0.00 H new ATOM 410 N GLY A 27 -2.308 6.577 7.584 1.00 0.00 N ATOM 411 CA GLY A 27 -2.851 5.723 8.678 1.00 0.00 C ATOM 412 C GLY A 27 -1.943 4.508 8.892 1.00 0.00 C ATOM 413 O GLY A 27 -1.653 3.779 7.962 1.00 0.00 O ATOM 0 H GLY A 27 -1.832 6.074 6.835 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.923 6.300 9.600 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.860 5.394 8.428 1.00 0.00 H new ATOM 417 N ARG A 28 -1.502 4.263 10.112 1.00 0.00 N ATOM 418 CA ARG A 28 -0.624 3.060 10.361 1.00 0.00 C ATOM 419 C ARG A 28 -1.317 1.778 9.844 1.00 0.00 C ATOM 420 O ARG A 28 -0.656 0.832 9.459 1.00 0.00 O ATOM 421 CB ARG A 28 -0.416 2.978 11.883 1.00 0.00 C ATOM 422 CG ARG A 28 0.484 1.787 12.221 1.00 0.00 C ATOM 423 CD ARG A 28 1.353 2.131 13.434 1.00 0.00 C ATOM 424 NE ARG A 28 1.668 0.819 14.064 1.00 0.00 N ATOM 425 CZ ARG A 28 1.130 0.501 15.210 1.00 0.00 C ATOM 426 NH1 ARG A 28 -0.032 -0.093 15.242 1.00 0.00 N ATOM 427 NH2 ARG A 28 1.754 0.776 16.322 1.00 0.00 N ATOM 0 H ARG A 28 -1.707 4.832 10.933 1.00 0.00 H new ATOM 0 HA ARG A 28 0.329 3.151 9.839 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.035 3.901 12.248 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.378 2.873 12.385 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.124 0.907 12.433 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.115 1.540 11.367 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.261 2.653 13.134 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.823 2.785 14.127 1.00 0.00 H new ATOM 0 HE ARG A 28 2.303 0.170 13.601 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.519 -0.308 14.372 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.453 -0.342 16.137 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.662 1.240 16.296 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.334 0.528 17.218 1.00 0.00 H new ATOM 441 N LYS A 29 -2.641 1.737 9.827 1.00 0.00 N ATOM 442 CA LYS A 29 -3.343 0.501 9.323 1.00 0.00 C ATOM 443 C LYS A 29 -2.926 0.199 7.874 1.00 0.00 C ATOM 444 O LYS A 29 -2.849 -0.952 7.486 1.00 0.00 O ATOM 445 CB LYS A 29 -4.851 0.792 9.385 1.00 0.00 C ATOM 446 CG LYS A 29 -5.631 -0.470 9.013 1.00 0.00 C ATOM 447 CD LYS A 29 -5.909 -1.289 10.276 1.00 0.00 C ATOM 448 CE LYS A 29 -6.968 -2.352 9.974 1.00 0.00 C ATOM 449 NZ LYS A 29 -6.835 -3.350 11.071 1.00 0.00 N ATOM 0 H LYS A 29 -3.253 2.492 10.135 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.082 -0.366 9.929 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.128 1.121 10.387 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.104 1.603 8.702 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.569 -0.201 8.528 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.062 -1.065 8.299 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.991 -1.763 10.624 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.253 -0.635 11.077 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.968 -1.919 9.954 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.800 -2.811 9.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.530 -4.112 10.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.875 -3.751 11.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.007 -2.886 11.986 1.00 0.00 H new ATOM 463 N HIS A 30 -2.664 1.212 7.059 1.00 0.00 N ATOM 464 CA HIS A 30 -2.260 0.939 5.625 1.00 0.00 C ATOM 465 C HIS A 30 -1.116 -0.090 5.567 1.00 0.00 C ATOM 466 O HIS A 30 -1.100 -0.949 4.705 1.00 0.00 O ATOM 467 CB HIS A 30 -1.786 2.276 5.033 1.00 0.00 C ATOM 468 CG HIS A 30 -1.889 2.219 3.534 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.784 2.037 2.718 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.966 2.309 2.690 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.219 2.021 1.443 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.544 2.183 1.370 1.00 0.00 N ATOM 0 H HIS A 30 -2.711 2.197 7.319 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.100 0.530 5.064 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.393 3.094 5.420 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.757 2.475 5.331 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.183 1.934 3.026 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.989 2.456 3.003 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.576 1.893 0.585 1.00 0.00 H new ATOM 480 N LYS A 31 -0.167 -0.025 6.483 1.00 0.00 N ATOM 481 CA LYS A 31 0.955 -1.032 6.457 1.00 0.00 C ATOM 482 C LYS A 31 0.373 -2.432 6.688 1.00 0.00 C ATOM 483 O LYS A 31 0.574 -3.326 5.887 1.00 0.00 O ATOM 484 CB LYS A 31 1.921 -0.659 7.592 1.00 0.00 C ATOM 485 CG LYS A 31 3.123 -1.606 7.572 1.00 0.00 C ATOM 486 CD LYS A 31 3.860 -1.526 8.911 1.00 0.00 C ATOM 487 CE LYS A 31 3.157 -2.420 9.934 1.00 0.00 C ATOM 488 NZ LYS A 31 3.860 -3.730 9.848 1.00 0.00 N ATOM 0 H LYS A 31 -0.120 0.666 7.232 1.00 0.00 H new ATOM 0 HA LYS A 31 1.477 -1.030 5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.255 0.372 7.475 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.411 -0.722 8.553 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.791 -2.628 7.388 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.796 -1.338 6.758 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.896 -1.841 8.787 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.881 -0.496 9.266 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.225 -2.001 10.938 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.097 -2.525 9.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.434 -4.398 10.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.772 -4.108 8.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.866 -3.600 10.079 1.00 0.00 H new ATOM 502 N GLU A 32 -0.370 -2.628 7.761 1.00 0.00 N ATOM 503 CA GLU A 32 -0.982 -3.985 8.001 1.00 0.00 C ATOM 504 C GLU A 32 -1.910 -4.335 6.823 1.00 0.00 C ATOM 505 O GLU A 32 -1.950 -5.466 6.376 1.00 0.00 O ATOM 506 CB GLU A 32 -1.793 -3.888 9.304 1.00 0.00 C ATOM 507 CG GLU A 32 -0.859 -4.066 10.502 1.00 0.00 C ATOM 508 CD GLU A 32 -0.720 -5.555 10.824 1.00 0.00 C ATOM 509 OE1 GLU A 32 -0.813 -5.899 11.991 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.522 -6.325 9.899 1.00 0.00 O ATOM 0 H GLU A 32 -0.576 -1.923 8.468 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.220 -4.760 8.082 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.295 -2.922 9.361 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.570 -4.652 9.319 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.119 -3.638 10.281 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.253 -3.531 11.366 1.00 0.00 H new ATOM 517 N ASN A 33 -2.647 -3.366 6.305 1.00 0.00 N ATOM 518 CA ASN A 33 -3.558 -3.656 5.137 1.00 0.00 C ATOM 519 C ASN A 33 -2.751 -4.258 3.973 1.00 0.00 C ATOM 520 O ASN A 33 -3.221 -5.150 3.292 1.00 0.00 O ATOM 521 CB ASN A 33 -4.172 -2.309 4.716 1.00 0.00 C ATOM 522 CG ASN A 33 -5.352 -1.974 5.636 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.960 -2.861 6.203 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.710 -0.725 5.813 1.00 0.00 N ATOM 0 H ASN A 33 -2.657 -2.401 6.635 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.332 -4.374 5.409 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.420 -1.522 4.770 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.508 -2.358 3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.495 -0.501 6.424 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.203 0.023 5.340 1.00 0.00 H new ATOM 531 N VAL A 34 -1.538 -3.786 3.737 1.00 0.00 N ATOM 532 CA VAL A 34 -0.723 -4.363 2.606 1.00 0.00 C ATOM 533 C VAL A 34 -0.516 -5.874 2.827 1.00 0.00 C ATOM 534 O VAL A 34 -0.539 -6.644 1.885 1.00 0.00 O ATOM 535 CB VAL A 34 0.623 -3.608 2.605 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.598 -4.238 1.596 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.365 -2.149 2.218 1.00 0.00 C ATOM 0 H VAL A 34 -1.086 -3.041 4.267 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.225 -4.246 1.646 1.00 0.00 H new ATOM 0 HB VAL A 34 1.068 -3.667 3.598 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.541 -3.691 1.611 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.778 -5.279 1.865 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.167 -4.191 0.596 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.308 -1.602 2.213 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.083 -2.110 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.314 -1.696 2.940 1.00 0.00 H new ATOM 547 N LYS A 35 -0.325 -6.315 4.061 1.00 0.00 N ATOM 548 CA LYS A 35 -0.132 -7.796 4.306 1.00 0.00 C ATOM 549 C LYS A 35 -1.293 -8.585 3.677 1.00 0.00 C ATOM 550 O LYS A 35 -1.086 -9.631 3.091 1.00 0.00 O ATOM 551 CB LYS A 35 -0.119 -7.998 5.829 1.00 0.00 C ATOM 552 CG LYS A 35 0.586 -9.313 6.164 1.00 0.00 C ATOM 553 CD LYS A 35 1.105 -9.263 7.603 1.00 0.00 C ATOM 554 CE LYS A 35 -0.079 -9.220 8.571 1.00 0.00 C ATOM 555 NZ LYS A 35 -0.309 -10.640 8.959 1.00 0.00 N ATOM 0 H LYS A 35 -0.295 -5.727 4.894 1.00 0.00 H new ATOM 0 HA LYS A 35 0.797 -8.151 3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.392 -7.166 6.312 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.139 -8.012 6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.104 -10.148 6.044 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.413 -9.481 5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.725 -10.136 7.808 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.735 -8.385 7.743 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.145 -8.604 9.442 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.962 -8.792 8.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.107 -10.693 9.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.526 -11.201 8.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.546 -11.018 9.414 1.00 0.00 H new ATOM 569 N ASP A 36 -2.509 -8.085 3.777 1.00 0.00 N ATOM 570 CA ASP A 36 -3.668 -8.819 3.156 1.00 0.00 C ATOM 571 C ASP A 36 -3.437 -8.996 1.641 1.00 0.00 C ATOM 572 O ASP A 36 -3.886 -9.966 1.061 1.00 0.00 O ATOM 573 CB ASP A 36 -4.921 -7.963 3.400 1.00 0.00 C ATOM 574 CG ASP A 36 -6.154 -8.704 2.882 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.238 -8.909 1.681 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.995 -9.055 3.693 1.00 0.00 O ATOM 0 H ASP A 36 -2.747 -7.215 4.253 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.779 -9.811 3.594 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.030 -7.754 4.464 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.822 -7.002 2.895 1.00 0.00 H new ATOM 581 N TYR A 37 -2.741 -8.074 0.991 1.00 0.00 N ATOM 582 CA TYR A 37 -2.507 -8.235 -0.489 1.00 0.00 C ATOM 583 C TYR A 37 -1.574 -9.429 -0.746 1.00 0.00 C ATOM 584 O TYR A 37 -1.902 -10.316 -1.512 1.00 0.00 O ATOM 585 CB TYR A 37 -1.851 -6.935 -0.979 1.00 0.00 C ATOM 586 CG TYR A 37 -1.706 -6.978 -2.482 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.636 -6.319 -3.294 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.642 -7.678 -3.063 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.501 -6.359 -4.687 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.507 -7.719 -4.455 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.437 -7.060 -5.268 1.00 0.00 C ATOM 592 OH TYR A 37 -1.305 -7.100 -6.641 1.00 0.00 O ATOM 0 H TYR A 37 -2.336 -7.238 1.412 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.442 -8.422 -1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.456 -6.077 -0.686 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.874 -6.810 -0.512 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.458 -5.780 -2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.075 -8.187 -2.436 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.218 -5.849 -5.314 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.314 -8.259 -4.902 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.514 -7.627 -6.878 1.00 0.00 H new ATOM 602 N TYR A 38 -0.417 -9.469 -0.112 1.00 0.00 N ATOM 603 CA TYR A 38 0.515 -10.626 -0.333 1.00 0.00 C ATOM 604 C TYR A 38 0.416 -11.652 0.817 1.00 0.00 C ATOM 605 O TYR A 38 1.389 -12.296 1.155 1.00 0.00 O ATOM 606 CB TYR A 38 1.937 -10.028 -0.464 1.00 0.00 C ATOM 607 CG TYR A 38 2.456 -9.484 0.856 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.174 -10.316 1.728 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.239 -8.142 1.200 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.665 -9.809 2.937 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.729 -7.638 2.407 1.00 0.00 C ATOM 612 CZ TYR A 38 3.441 -8.470 3.277 1.00 0.00 C ATOM 613 OH TYR A 38 3.926 -7.970 4.467 1.00 0.00 O ATOM 0 H TYR A 38 -0.084 -8.759 0.540 1.00 0.00 H new ATOM 0 HA TYR A 38 0.253 -11.177 -1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.619 -10.795 -0.832 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.926 -9.229 -1.205 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.348 -11.349 1.466 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.691 -7.496 0.530 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.217 -10.451 3.607 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.558 -6.604 2.669 1.00 0.00 H new ATOM 0 HH TYR A 38 3.197 -7.912 5.119 1.00 0.00 H new ATOM 623 N GLN A 39 -0.753 -11.832 1.408 1.00 0.00 N ATOM 624 CA GLN A 39 -0.875 -12.841 2.521 1.00 0.00 C ATOM 625 C GLN A 39 -0.839 -14.267 1.948 1.00 0.00 C ATOM 626 O GLN A 39 -0.237 -15.153 2.524 1.00 0.00 O ATOM 627 CB GLN A 39 -2.222 -12.577 3.214 1.00 0.00 C ATOM 628 CG GLN A 39 -2.132 -12.995 4.683 1.00 0.00 C ATOM 629 CD GLN A 39 -3.450 -12.658 5.392 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.590 -11.588 5.949 1.00 0.00 O ATOM 631 NE2 GLN A 39 -4.431 -13.528 5.398 1.00 0.00 N ATOM 0 H GLN A 39 -1.611 -11.334 1.173 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.050 -12.749 3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.479 -11.520 3.141 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.015 -13.134 2.715 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.930 -14.064 4.756 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.303 -12.480 5.169 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.317 -14.428 4.931 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.308 -13.305 5.869 1.00 0.00 H new ATOM 640 N LYS A 40 -1.468 -14.495 0.815 1.00 0.00 N ATOM 641 CA LYS A 40 -1.452 -15.866 0.208 1.00 0.00 C ATOM 642 C LYS A 40 -0.602 -15.879 -1.075 1.00 0.00 C ATOM 643 O LYS A 40 -0.888 -16.612 -2.002 1.00 0.00 O ATOM 644 CB LYS A 40 -2.905 -16.161 -0.134 1.00 0.00 C ATOM 645 CG LYS A 40 -3.177 -17.659 0.012 1.00 0.00 C ATOM 646 CD LYS A 40 -4.302 -18.070 -0.940 1.00 0.00 C ATOM 647 CE LYS A 40 -3.733 -18.274 -2.347 1.00 0.00 C ATOM 648 NZ LYS A 40 -3.279 -19.692 -2.374 1.00 0.00 N ATOM 0 H LYS A 40 -1.989 -13.794 0.288 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.023 -16.604 0.886 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.565 -15.596 0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.121 -15.840 -1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.273 -18.227 -0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.454 -17.890 1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.771 -18.989 -0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.076 -17.303 -0.957 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.489 -18.086 -3.110 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.907 -17.591 -2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.876 -19.910 -3.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.556 -19.839 -1.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.088 -20.319 -2.192 1.00 0.00 H new ATOM 662 N TRP A 41 0.435 -15.073 -1.140 1.00 0.00 N ATOM 663 CA TRP A 41 1.292 -15.042 -2.368 1.00 0.00 C ATOM 664 C TRP A 41 2.643 -15.718 -2.090 1.00 0.00 C ATOM 665 O TRP A 41 3.008 -16.671 -2.753 1.00 0.00 O ATOM 666 CB TRP A 41 1.492 -13.554 -2.677 1.00 0.00 C ATOM 667 CG TRP A 41 2.237 -13.381 -3.966 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.064 -14.131 -5.082 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.264 -12.400 -4.292 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.920 -13.673 -6.067 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.680 -12.606 -5.629 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.870 -11.360 -3.562 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.660 -11.810 -6.221 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.857 -10.557 -4.155 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.252 -10.782 -5.482 1.00 0.00 C ATOM 0 H TRP A 41 0.723 -14.437 -0.396 1.00 0.00 H new ATOM 0 HA TRP A 41 0.835 -15.574 -3.202 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.524 -13.056 -2.740 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.043 -13.079 -1.865 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.371 -14.953 -5.185 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.982 -14.074 -7.003 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.574 -11.179 -2.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.959 -11.987 -7.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.315 -9.761 -3.586 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.013 -10.162 -5.932 1.00 0.00 H new ATOM 686 N MET A 42 3.387 -15.239 -1.113 1.00 0.00 N ATOM 687 CA MET A 42 4.705 -15.862 -0.802 1.00 0.00 C ATOM 688 C MET A 42 4.907 -15.910 0.722 1.00 0.00 C ATOM 689 O MET A 42 5.806 -15.287 1.252 1.00 0.00 O ATOM 690 CB MET A 42 5.749 -14.959 -1.475 1.00 0.00 C ATOM 691 CG MET A 42 6.667 -15.806 -2.362 1.00 0.00 C ATOM 692 SD MET A 42 7.403 -14.766 -3.648 1.00 0.00 S ATOM 693 CE MET A 42 5.866 -14.318 -4.490 1.00 0.00 C ATOM 0 H MET A 42 3.133 -14.446 -0.524 1.00 0.00 H new ATOM 0 HA MET A 42 4.782 -16.887 -1.164 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.252 -14.195 -2.073 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.336 -14.439 -0.718 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.451 -16.264 -1.758 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.100 -16.618 -2.818 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.978 -14.479 -5.562 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.051 -14.937 -4.114 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.641 -13.268 -4.302 1.00 0.00 H new ATOM 703 N GLU A 43 4.063 -16.641 1.433 1.00 0.00 N ATOM 704 CA GLU A 43 4.197 -16.727 2.941 1.00 0.00 C ATOM 705 C GLU A 43 5.663 -16.950 3.369 1.00 0.00 C ATOM 706 O GLU A 43 6.091 -16.447 4.392 1.00 0.00 O ATOM 707 CB GLU A 43 3.343 -17.926 3.383 1.00 0.00 C ATOM 708 CG GLU A 43 3.055 -17.824 4.883 1.00 0.00 C ATOM 709 CD GLU A 43 1.763 -17.033 5.102 1.00 0.00 C ATOM 710 OE1 GLU A 43 0.774 -17.645 5.471 1.00 0.00 O ATOM 711 OE2 GLU A 43 1.785 -15.831 4.897 1.00 0.00 O ATOM 0 H GLU A 43 3.291 -17.179 1.039 1.00 0.00 H new ATOM 0 HA GLU A 43 3.869 -15.795 3.402 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.408 -17.946 2.823 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.865 -18.858 3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.962 -18.820 5.315 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.885 -17.333 5.391 1.00 0.00 H new ATOM 718 N GLU A 44 6.441 -17.682 2.593 1.00 0.00 N ATOM 719 CA GLU A 44 7.880 -17.899 2.978 1.00 0.00 C ATOM 720 C GLU A 44 8.709 -16.678 2.554 1.00 0.00 C ATOM 721 O GLU A 44 8.628 -16.235 1.424 1.00 0.00 O ATOM 722 CB GLU A 44 8.353 -19.155 2.229 1.00 0.00 C ATOM 723 CG GLU A 44 9.624 -19.696 2.888 1.00 0.00 C ATOM 724 CD GLU A 44 9.258 -20.812 3.869 1.00 0.00 C ATOM 725 OE1 GLU A 44 8.693 -21.800 3.430 1.00 0.00 O ATOM 726 OE2 GLU A 44 9.548 -20.659 5.045 1.00 0.00 O ATOM 0 H GLU A 44 6.147 -18.131 1.725 1.00 0.00 H new ATOM 0 HA GLU A 44 7.994 -18.028 4.054 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.572 -19.915 2.243 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.547 -18.916 1.183 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.307 -20.076 2.128 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.144 -18.894 3.412 1.00 0.00 H new ATOM 733 N GLN A 45 9.500 -16.115 3.450 1.00 0.00 N ATOM 734 CA GLN A 45 10.321 -14.909 3.092 1.00 0.00 C ATOM 735 C GLN A 45 9.416 -13.797 2.530 1.00 0.00 C ATOM 736 O GLN A 45 9.435 -13.515 1.347 1.00 0.00 O ATOM 737 CB GLN A 45 11.321 -15.386 2.032 1.00 0.00 C ATOM 738 CG GLN A 45 12.662 -14.678 2.239 1.00 0.00 C ATOM 739 CD GLN A 45 13.809 -15.642 1.908 1.00 0.00 C ATOM 740 OE1 GLN A 45 14.094 -16.542 2.672 1.00 0.00 O ATOM 741 NE2 GLN A 45 14.484 -15.496 0.794 1.00 0.00 N ATOM 0 H GLN A 45 9.610 -16.441 4.410 1.00 0.00 H new ATOM 0 HA GLN A 45 10.833 -14.493 3.960 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.453 -16.466 2.102 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.937 -15.176 1.034 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.721 -13.795 1.603 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.748 -14.334 3.270 1.00 0.00 H new ATOM 0 HE21 GLN A 45 14.248 -14.741 0.150 1.00 0.00 H new ATOM 0 HE22 GLN A 45 15.246 -16.137 0.571 1.00 0.00 H new ATOM 750 N ALA A 46 8.621 -13.170 3.371 1.00 0.00 N ATOM 751 CA ALA A 46 7.714 -12.086 2.887 1.00 0.00 C ATOM 752 C ALA A 46 7.836 -10.848 3.780 1.00 0.00 C ATOM 753 O ALA A 46 8.675 -10.788 4.660 1.00 0.00 O ATOM 754 CB ALA A 46 6.304 -12.677 2.978 1.00 0.00 C ATOM 0 H ALA A 46 8.565 -13.366 4.370 1.00 0.00 H new ATOM 0 HA ALA A 46 7.959 -11.768 1.874 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.577 -11.939 2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.240 -13.565 2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.089 -12.949 4.012 1.00 0.00 H new ATOM 760 N GLN A 47 7.010 -9.850 3.553 1.00 0.00 N ATOM 761 CA GLN A 47 7.075 -8.596 4.375 1.00 0.00 C ATOM 762 C GLN A 47 8.484 -7.976 4.305 1.00 0.00 C ATOM 763 O GLN A 47 8.951 -7.388 5.262 1.00 0.00 O ATOM 764 CB GLN A 47 6.739 -9.017 5.814 1.00 0.00 C ATOM 765 CG GLN A 47 5.742 -8.025 6.425 1.00 0.00 C ATOM 766 CD GLN A 47 6.117 -7.748 7.887 1.00 0.00 C ATOM 767 OE1 GLN A 47 5.963 -8.607 8.733 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.607 -6.581 8.227 1.00 0.00 N ATOM 0 H GLN A 47 6.290 -9.851 2.830 1.00 0.00 H new ATOM 0 HA GLN A 47 6.379 -7.841 4.009 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.316 -10.022 5.820 1.00 0.00 H new ATOM 0 HB3 GLN A 47 7.648 -9.050 6.415 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.745 -7.095 5.856 1.00 0.00 H new ATOM 0 HG3 GLN A 47 4.731 -8.430 6.369 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.738 -5.857 7.520 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.858 -6.396 9.198 1.00 0.00 H new ATOM 777 N SER A 48 9.161 -8.090 3.178 1.00 0.00 N ATOM 778 CA SER A 48 10.525 -7.493 3.053 1.00 0.00 C ATOM 779 C SER A 48 10.502 -6.389 1.985 1.00 0.00 C ATOM 780 O SER A 48 10.839 -5.252 2.258 1.00 0.00 O ATOM 781 CB SER A 48 11.429 -8.645 2.620 1.00 0.00 C ATOM 782 OG SER A 48 12.708 -8.490 3.219 1.00 0.00 O ATOM 0 H SER A 48 8.822 -8.571 2.345 1.00 0.00 H new ATOM 0 HA SER A 48 10.873 -7.041 3.982 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.990 -9.598 2.915 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.523 -8.660 1.534 1.00 0.00 H new ATOM 0 HG SER A 48 13.290 -9.229 2.944 1.00 0.00 H new ATOM 788 N LEU A 49 10.092 -6.709 0.770 1.00 0.00 N ATOM 789 CA LEU A 49 10.039 -5.650 -0.302 1.00 0.00 C ATOM 790 C LEU A 49 9.089 -4.497 0.097 1.00 0.00 C ATOM 791 O LEU A 49 9.221 -3.398 -0.409 1.00 0.00 O ATOM 792 CB LEU A 49 9.546 -6.336 -1.593 1.00 0.00 C ATOM 793 CG LEU A 49 8.140 -6.931 -1.383 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.211 -6.473 -2.511 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.219 -8.465 -1.384 1.00 0.00 C ATOM 0 H LEU A 49 9.797 -7.641 0.479 1.00 0.00 H new ATOM 0 HA LEU A 49 11.025 -5.210 -0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.524 -5.615 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.242 -7.124 -1.882 1.00 0.00 H new ATOM 0 HG LEU A 49 7.749 -6.587 -0.426 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.218 -6.896 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.146 -5.385 -2.510 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.607 -6.812 -3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.222 -8.881 -1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.616 -8.808 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.874 -8.796 -0.578 1.00 0.00 H new ATOM 807 N ILE A 50 8.142 -4.718 0.998 1.00 0.00 N ATOM 808 CA ILE A 50 7.224 -3.590 1.398 1.00 0.00 C ATOM 809 C ILE A 50 8.053 -2.489 2.086 1.00 0.00 C ATOM 810 O ILE A 50 7.863 -1.316 1.828 1.00 0.00 O ATOM 811 CB ILE A 50 6.191 -4.185 2.382 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.337 -5.247 1.665 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.277 -3.076 2.924 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.572 -4.616 0.496 1.00 0.00 C ATOM 0 H ILE A 50 7.970 -5.610 1.462 1.00 0.00 H new ATOM 0 HA ILE A 50 6.720 -3.150 0.537 1.00 0.00 H new ATOM 0 HB ILE A 50 6.724 -4.647 3.212 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.976 -6.050 1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.635 -5.694 2.369 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.553 -3.507 3.616 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.878 -2.331 3.445 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.750 -2.602 2.096 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.973 -5.379 -0.001 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.918 -3.829 0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.280 -4.191 -0.215 1.00 0.00 H new ATOM 826 N ASP A 51 8.974 -2.860 2.955 1.00 0.00 N ATOM 827 CA ASP A 51 9.812 -1.813 3.648 1.00 0.00 C ATOM 828 C ASP A 51 10.557 -0.951 2.613 1.00 0.00 C ATOM 829 O ASP A 51 10.707 0.243 2.796 1.00 0.00 O ATOM 830 CB ASP A 51 10.825 -2.568 4.528 1.00 0.00 C ATOM 831 CG ASP A 51 10.230 -2.783 5.921 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.398 -3.867 6.454 1.00 0.00 O ATOM 833 OD2 ASP A 51 9.616 -1.860 6.431 1.00 0.00 O ATOM 0 H ASP A 51 9.180 -3.825 3.212 1.00 0.00 H new ATOM 0 HA ASP A 51 9.187 -1.148 4.244 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.072 -3.528 4.075 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.753 -2.001 4.601 1.00 0.00 H new ATOM 838 N LYS A 52 11.022 -1.538 1.526 1.00 0.00 N ATOM 839 CA LYS A 52 11.753 -0.720 0.491 1.00 0.00 C ATOM 840 C LYS A 52 10.772 0.186 -0.276 1.00 0.00 C ATOM 841 O LYS A 52 11.120 1.290 -0.652 1.00 0.00 O ATOM 842 CB LYS A 52 12.415 -1.718 -0.473 1.00 0.00 C ATOM 843 CG LYS A 52 13.553 -1.025 -1.224 1.00 0.00 C ATOM 844 CD LYS A 52 14.071 -1.946 -2.330 1.00 0.00 C ATOM 845 CE LYS A 52 15.532 -1.606 -2.635 1.00 0.00 C ATOM 846 NZ LYS A 52 15.484 -0.289 -3.329 1.00 0.00 N ATOM 0 H LYS A 52 10.930 -2.531 1.313 1.00 0.00 H new ATOM 0 HA LYS A 52 12.494 -0.073 0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.799 -2.574 0.081 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.678 -2.100 -1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.201 -0.087 -1.653 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.360 -0.778 -0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.986 -2.988 -2.020 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.464 -1.830 -3.228 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.123 -1.549 -1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.991 -2.368 -3.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.408 -0.091 -3.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.752 -0.312 -4.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.258 0.458 -2.641 1.00 0.00 H new ATOM 860 N THR A 53 9.552 -0.260 -0.513 1.00 0.00 N ATOM 861 CA THR A 53 8.575 0.610 -1.260 1.00 0.00 C ATOM 862 C THR A 53 7.894 1.592 -0.294 1.00 0.00 C ATOM 863 O THR A 53 7.694 2.746 -0.623 1.00 0.00 O ATOM 864 CB THR A 53 7.536 -0.335 -1.882 1.00 0.00 C ATOM 865 OG1 THR A 53 8.197 -1.297 -2.692 1.00 0.00 O ATOM 866 CG2 THR A 53 6.559 0.471 -2.739 1.00 0.00 C ATOM 0 H THR A 53 9.196 -1.172 -0.227 1.00 0.00 H new ATOM 0 HA THR A 53 9.077 1.200 -2.027 1.00 0.00 H new ATOM 0 HB THR A 53 6.987 -0.843 -1.089 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.579 -1.997 -2.123 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.822 -0.201 -3.180 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.052 1.208 -2.117 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.106 0.981 -3.532 1.00 0.00 H new ATOM 874 N THR A 54 7.538 1.151 0.898 1.00 0.00 N ATOM 875 CA THR A 54 6.871 2.093 1.870 1.00 0.00 C ATOM 876 C THR A 54 7.797 3.283 2.176 1.00 0.00 C ATOM 877 O THR A 54 7.339 4.402 2.315 1.00 0.00 O ATOM 878 CB THR A 54 6.599 1.291 3.154 1.00 0.00 C ATOM 879 OG1 THR A 54 7.775 0.587 3.530 1.00 0.00 O ATOM 880 CG2 THR A 54 5.463 0.296 2.906 1.00 0.00 C ATOM 0 H THR A 54 7.677 0.199 1.236 1.00 0.00 H new ATOM 0 HA THR A 54 5.945 2.490 1.454 1.00 0.00 H new ATOM 0 HB THR A 54 6.313 1.973 3.954 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.772 -0.300 3.114 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.271 -0.272 3.817 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.561 0.837 2.619 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.746 -0.387 2.105 1.00 0.00 H new ATOM 888 N ALA A 55 9.094 3.060 2.278 1.00 0.00 N ATOM 889 CA ALA A 55 10.026 4.206 2.569 1.00 0.00 C ATOM 890 C ALA A 55 10.364 4.949 1.265 1.00 0.00 C ATOM 891 O ALA A 55 10.428 6.163 1.243 1.00 0.00 O ATOM 892 CB ALA A 55 11.295 3.595 3.181 1.00 0.00 C ATOM 0 H ALA A 55 9.541 2.149 2.174 1.00 0.00 H new ATOM 0 HA ALA A 55 9.572 4.924 3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.006 4.388 3.411 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.037 3.062 4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.743 2.900 2.471 1.00 0.00 H new ATOM 898 N ALA A 56 10.576 4.234 0.176 1.00 0.00 N ATOM 899 CA ALA A 56 10.905 4.929 -1.124 1.00 0.00 C ATOM 900 C ALA A 56 9.806 5.949 -1.484 1.00 0.00 C ATOM 901 O ALA A 56 10.091 6.994 -2.039 1.00 0.00 O ATOM 902 CB ALA A 56 10.980 3.839 -2.204 1.00 0.00 C ATOM 0 H ALA A 56 10.537 3.216 0.129 1.00 0.00 H new ATOM 0 HA ALA A 56 11.847 5.472 -1.043 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.216 4.295 -3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.757 3.120 -1.942 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.020 3.327 -2.272 1.00 0.00 H new ATOM 908 N PHE A 57 8.555 5.662 -1.171 1.00 0.00 N ATOM 909 CA PHE A 57 7.459 6.642 -1.504 1.00 0.00 C ATOM 910 C PHE A 57 7.180 7.617 -0.337 1.00 0.00 C ATOM 911 O PHE A 57 6.189 8.325 -0.361 1.00 0.00 O ATOM 912 CB PHE A 57 6.214 5.794 -1.780 1.00 0.00 C ATOM 913 CG PHE A 57 6.290 5.219 -3.173 1.00 0.00 C ATOM 914 CD1 PHE A 57 6.308 3.832 -3.359 1.00 0.00 C ATOM 915 CD2 PHE A 57 6.344 6.074 -4.281 1.00 0.00 C ATOM 916 CE1 PHE A 57 6.379 3.299 -4.653 1.00 0.00 C ATOM 917 CE2 PHE A 57 6.416 5.542 -5.574 1.00 0.00 C ATOM 918 CZ PHE A 57 6.433 4.154 -5.759 1.00 0.00 C ATOM 0 H PHE A 57 8.250 4.806 -0.707 1.00 0.00 H new ATOM 0 HA PHE A 57 7.745 7.257 -2.357 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.140 4.990 -1.048 1.00 0.00 H new ATOM 0 HB3 PHE A 57 5.316 6.404 -1.676 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.267 3.172 -2.505 1.00 0.00 H new ATOM 0 HD2 PHE A 57 6.330 7.144 -4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 57 6.392 2.229 -4.796 1.00 0.00 H new ATOM 0 HE2 PHE A 57 6.458 6.202 -6.428 1.00 0.00 H new ATOM 0 HZ PHE A 57 6.488 3.743 -6.756 1.00 0.00 H new ATOM 928 N GLN A 58 8.024 7.676 0.679 1.00 0.00 N ATOM 929 CA GLN A 58 7.765 8.619 1.811 1.00 0.00 C ATOM 930 C GLN A 58 8.851 9.705 1.856 1.00 0.00 C ATOM 931 O GLN A 58 8.551 10.884 1.819 1.00 0.00 O ATOM 932 CB GLN A 58 7.816 7.755 3.074 1.00 0.00 C ATOM 933 CG GLN A 58 6.400 7.315 3.450 1.00 0.00 C ATOM 934 CD GLN A 58 6.405 6.736 4.871 1.00 0.00 C ATOM 935 OE1 GLN A 58 6.146 5.564 5.058 1.00 0.00 O ATOM 936 NE2 GLN A 58 6.689 7.509 5.891 1.00 0.00 N ATOM 0 H GLN A 58 8.871 7.114 0.766 1.00 0.00 H new ATOM 0 HA GLN A 58 6.808 9.130 1.709 1.00 0.00 H new ATOM 0 HB2 GLN A 58 8.446 6.882 2.905 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.263 8.317 3.894 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.717 8.163 3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.040 6.568 2.743 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.907 8.494 5.739 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.692 7.126 6.836 1.00 0.00 H new ATOM 945 N GLN A 59 10.110 9.323 1.934 1.00 0.00 N ATOM 946 CA GLN A 59 11.201 10.345 1.979 1.00 0.00 C ATOM 947 C GLN A 59 12.078 10.240 0.720 1.00 0.00 C ATOM 948 O GLN A 59 12.244 11.204 -0.004 1.00 0.00 O ATOM 949 CB GLN A 59 12.014 10.008 3.229 1.00 0.00 C ATOM 950 CG GLN A 59 13.124 11.045 3.412 1.00 0.00 C ATOM 951 CD GLN A 59 13.425 11.215 4.906 1.00 0.00 C ATOM 952 OE1 GLN A 59 14.349 10.615 5.419 1.00 0.00 O ATOM 953 NE2 GLN A 59 12.685 12.014 5.636 1.00 0.00 N ATOM 0 H GLN A 59 10.423 8.353 1.968 1.00 0.00 H new ATOM 0 HA GLN A 59 10.811 11.362 2.011 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.365 9.996 4.105 1.00 0.00 H new ATOM 0 HB3 GLN A 59 12.445 9.011 3.137 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.023 10.728 2.883 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.820 11.999 2.981 1.00 0.00 H new ATOM 0 HE21 GLN A 59 11.908 12.520 5.211 1.00 0.00 H new ATOM 0 HE22 GLN A 59 12.886 12.130 6.629 1.00 0.00 H new ATOM 962 N GLY A 60 12.641 9.078 0.450 1.00 0.00 N ATOM 963 CA GLY A 60 13.501 8.927 -0.761 1.00 0.00 C ATOM 964 C GLY A 60 14.873 8.374 -0.352 1.00 0.00 C ATOM 965 O GLY A 60 15.257 7.297 -0.768 1.00 0.00 O ATOM 0 H GLY A 60 12.539 8.236 1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.025 8.256 -1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.619 9.890 -1.258 1.00 0.00 H new ATOM 969 N LYS A 61 15.619 9.099 0.459 1.00 0.00 N ATOM 970 CA LYS A 61 16.963 8.602 0.884 1.00 0.00 C ATOM 971 C LYS A 61 16.993 8.391 2.400 1.00 0.00 C ATOM 972 O LYS A 61 17.845 7.645 2.857 1.00 0.00 O ATOM 973 CB LYS A 61 17.940 9.705 0.475 1.00 0.00 C ATOM 974 CG LYS A 61 19.376 9.212 0.666 1.00 0.00 C ATOM 975 CD LYS A 61 20.352 10.345 0.340 1.00 0.00 C ATOM 976 CE LYS A 61 20.754 10.264 -1.135 1.00 0.00 C ATOM 977 NZ LYS A 61 22.147 10.789 -1.181 1.00 0.00 N ATOM 978 OXT LYS A 61 16.166 8.978 3.077 1.00 0.00 O ATOM 0 H LYS A 61 15.352 10.007 0.839 1.00 0.00 H new ATOM 0 HA LYS A 61 17.214 7.645 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 61 17.775 9.984 -0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 61 17.768 10.599 1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 61 19.523 8.875 1.692 1.00 0.00 H new ATOM 0 HG3 LYS A 61 19.567 8.356 0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 61 19.889 11.309 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 61 21.236 10.271 0.973 1.00 0.00 H new ATOM 0 HE2 LYS A 61 20.706 9.239 -1.502 1.00 0.00 H new ATOM 0 HE3 LYS A 61 20.087 10.858 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 22.495 10.766 -2.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 22.161 11.769 -0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 22.760 10.200 -0.582 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.816 2.255 -0.173 1.00 0.00 ZN