USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0714 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= -2.34! X(o=-2.3!,f=-1.9) USER MOD Single : A 17 SER OG : rot 180:sc= -1.49! 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 79:sc= 0.845 USER MOD Single : A 25 CYS SG : rot 57:sc= 0.022 USER MOD Single : A 26 SER OG : rot 66:sc= 0.936 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= -0.103 K(o=-0.1,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= -0.0592 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -139:sc= -5.21! (180deg=-8.06!) USER MOD Single : A 45 GLN : amide:sc= -0.0791 X(o=-0.079,f=-0.079) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 89:sc= 0.198 USER MOD Single : A 54 THR OG1 : rot -94:sc= -1.29! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 61 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.0172) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.557 13.450 -16.428 1.00 0.00 N ATOM 2 CA MET A 1 -8.372 13.804 -14.991 1.00 0.00 C ATOM 3 C MET A 1 -7.255 12.945 -14.373 1.00 0.00 C ATOM 4 O MET A 1 -7.067 11.812 -14.770 1.00 0.00 O ATOM 5 CB MET A 1 -9.716 13.494 -14.331 1.00 0.00 C ATOM 6 CG MET A 1 -10.033 14.565 -13.285 1.00 0.00 C ATOM 7 SD MET A 1 -11.824 14.669 -13.050 1.00 0.00 S ATOM 8 CE MET A 1 -11.897 13.787 -11.472 1.00 0.00 C ATOM 0 H1 MET A 1 -9.314 14.036 -16.835 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.671 13.621 -16.945 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.816 12.446 -16.508 1.00 0.00 H new ATOM 0 HA MET A 1 -8.083 14.846 -14.855 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.504 13.462 -15.084 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.684 12.511 -13.861 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.545 14.322 -12.341 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.641 15.530 -13.607 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.932 13.732 -11.133 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.503 12.779 -11.600 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.300 14.318 -10.730 1.00 0.00 H new ATOM 20 N PRO A 2 -6.545 13.506 -13.417 1.00 0.00 N ATOM 21 CA PRO A 2 -5.446 12.754 -12.760 1.00 0.00 C ATOM 22 C PRO A 2 -6.016 11.667 -11.836 1.00 0.00 C ATOM 23 O PRO A 2 -7.046 11.857 -11.219 1.00 0.00 O ATOM 24 CB PRO A 2 -4.709 13.820 -11.954 1.00 0.00 C ATOM 25 CG PRO A 2 -5.725 14.888 -11.703 1.00 0.00 C ATOM 26 CD PRO A 2 -6.687 14.863 -12.861 1.00 0.00 C ATOM 0 HA PRO A 2 -4.797 12.240 -13.470 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.326 13.412 -11.019 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.854 14.211 -12.506 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.248 14.709 -10.764 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.246 15.864 -11.621 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.709 15.055 -12.534 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.440 15.625 -13.601 1.00 0.00 H new ATOM 34 N LYS A 3 -5.358 10.529 -11.731 1.00 0.00 N ATOM 35 CA LYS A 3 -5.875 9.440 -10.843 1.00 0.00 C ATOM 36 C LYS A 3 -4.706 8.629 -10.254 1.00 0.00 C ATOM 37 O LYS A 3 -3.733 8.364 -10.933 1.00 0.00 O ATOM 38 CB LYS A 3 -6.730 8.560 -11.757 1.00 0.00 C ATOM 39 CG LYS A 3 -8.209 8.913 -11.578 1.00 0.00 C ATOM 40 CD LYS A 3 -9.072 7.726 -12.008 1.00 0.00 C ATOM 41 CE LYS A 3 -10.327 7.662 -11.135 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.262 6.766 -11.870 1.00 0.00 N ATOM 0 H LYS A 3 -4.490 10.313 -12.221 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.444 9.831 -10.000 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.435 8.704 -12.796 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.566 7.508 -11.522 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.410 9.164 -10.537 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.459 9.792 -12.172 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.351 7.827 -13.057 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.505 6.799 -11.917 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.099 7.268 -10.145 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.760 8.652 -10.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.148 6.673 -11.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.466 7.170 -12.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.826 5.829 -11.985 1.00 0.00 H new ATOM 56 N PHE A 4 -4.794 8.232 -9.000 1.00 0.00 N ATOM 57 CA PHE A 4 -3.683 7.438 -8.386 1.00 0.00 C ATOM 58 C PHE A 4 -4.154 6.003 -8.108 1.00 0.00 C ATOM 59 O PHE A 4 -5.339 5.736 -8.089 1.00 0.00 O ATOM 60 CB PHE A 4 -3.347 8.158 -7.078 1.00 0.00 C ATOM 61 CG PHE A 4 -2.142 7.510 -6.440 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.292 6.740 -5.281 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.875 7.675 -7.013 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.175 6.137 -4.692 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.243 7.073 -6.423 1.00 0.00 C ATOM 66 CZ PHE A 4 0.093 6.304 -5.263 1.00 0.00 C ATOM 0 H PHE A 4 -5.583 8.424 -8.383 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.815 7.369 -9.041 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.146 9.212 -7.272 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.198 8.116 -6.398 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.270 6.611 -4.841 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.760 8.266 -7.909 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.291 5.543 -3.797 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.221 7.202 -6.863 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.955 5.839 -4.808 1.00 0.00 H new ATOM 76 N TYR A 5 -3.244 5.072 -7.899 1.00 0.00 N ATOM 77 CA TYR A 5 -3.668 3.662 -7.635 1.00 0.00 C ATOM 78 C TYR A 5 -2.832 3.042 -6.505 1.00 0.00 C ATOM 79 O TYR A 5 -1.627 3.202 -6.462 1.00 0.00 O ATOM 80 CB TYR A 5 -3.415 2.925 -8.951 1.00 0.00 C ATOM 81 CG TYR A 5 -4.056 1.560 -8.895 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.203 1.295 -9.652 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.502 0.558 -8.088 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.798 0.029 -9.602 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.097 -0.708 -8.038 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.245 -0.973 -8.795 1.00 0.00 C ATOM 87 OH TYR A 5 -5.832 -2.221 -8.746 1.00 0.00 O ATOM 0 H TYR A 5 -2.236 5.231 -7.901 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.709 3.602 -7.319 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.824 3.496 -9.784 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.343 2.828 -9.126 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.629 2.068 -10.275 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.616 0.762 -7.505 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.683 -0.175 -10.186 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.671 -1.481 -7.415 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.323 -2.798 -8.140 1.00 0.00 H new ATOM 97 N CYS A 6 -3.458 2.321 -5.595 1.00 0.00 N ATOM 98 CA CYS A 6 -2.689 1.682 -4.481 1.00 0.00 C ATOM 99 C CYS A 6 -2.752 0.151 -4.612 1.00 0.00 C ATOM 100 O CYS A 6 -3.741 -0.462 -4.254 1.00 0.00 O ATOM 101 CB CYS A 6 -3.379 2.140 -3.193 1.00 0.00 C ATOM 102 SG CYS A 6 -2.376 1.652 -1.768 1.00 0.00 S ATOM 0 H CYS A 6 -4.464 2.151 -5.580 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.636 1.964 -4.493 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.513 3.222 -3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.372 1.696 -3.122 1.00 0.00 H new ATOM 107 N ASP A 7 -1.711 -0.476 -5.130 1.00 0.00 N ATOM 108 CA ASP A 7 -1.744 -1.978 -5.282 1.00 0.00 C ATOM 109 C ASP A 7 -1.974 -2.658 -3.920 1.00 0.00 C ATOM 110 O ASP A 7 -2.669 -3.653 -3.840 1.00 0.00 O ATOM 111 CB ASP A 7 -0.385 -2.400 -5.874 1.00 0.00 C ATOM 112 CG ASP A 7 0.751 -1.979 -4.938 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.421 -1.009 -5.252 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.930 -2.634 -3.925 1.00 0.00 O ATOM 0 H ASP A 7 -0.855 -0.023 -5.449 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.563 -2.281 -5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.364 -3.480 -6.022 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.248 -1.942 -6.853 1.00 0.00 H new ATOM 119 N TYR A 8 -1.409 -2.135 -2.847 1.00 0.00 N ATOM 120 CA TYR A 8 -1.633 -2.785 -1.504 1.00 0.00 C ATOM 121 C TYR A 8 -3.131 -2.764 -1.151 1.00 0.00 C ATOM 122 O TYR A 8 -3.636 -3.690 -0.544 1.00 0.00 O ATOM 123 CB TYR A 8 -0.832 -1.975 -0.469 1.00 0.00 C ATOM 124 CG TYR A 8 0.653 -2.057 -0.770 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.247 -3.287 -1.096 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.437 -0.899 -0.718 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.619 -3.353 -1.369 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.808 -0.966 -0.992 1.00 0.00 C ATOM 129 CZ TYR A 8 3.399 -2.192 -1.318 1.00 0.00 C ATOM 130 OH TYR A 8 4.751 -2.256 -1.588 1.00 0.00 O ATOM 0 H TYR A 8 -0.816 -1.305 -2.841 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.307 -3.825 -1.516 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.156 -0.934 -0.482 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.028 -2.357 0.533 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.645 -4.183 -1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.983 0.048 -0.466 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.075 -4.300 -1.619 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.410 -0.071 -0.952 1.00 0.00 H new ATOM 0 HH TYR A 8 5.143 -1.361 -1.510 1.00 0.00 H new ATOM 140 N CYS A 9 -3.851 -1.724 -1.531 1.00 0.00 N ATOM 141 CA CYS A 9 -5.321 -1.676 -1.212 1.00 0.00 C ATOM 142 C CYS A 9 -6.174 -2.313 -2.334 1.00 0.00 C ATOM 143 O CYS A 9 -7.378 -2.417 -2.198 1.00 0.00 O ATOM 144 CB CYS A 9 -5.670 -0.188 -1.072 1.00 0.00 C ATOM 145 SG CYS A 9 -5.114 0.415 0.537 1.00 0.00 S ATOM 0 H CYS A 9 -3.489 -0.918 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.533 -2.240 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.196 0.384 -1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.746 -0.045 -1.173 1.00 0.00 H new ATOM 150 N ASP A 10 -5.584 -2.739 -3.445 1.00 0.00 N ATOM 151 CA ASP A 10 -6.394 -3.355 -4.548 1.00 0.00 C ATOM 152 C ASP A 10 -7.540 -2.415 -4.964 1.00 0.00 C ATOM 153 O ASP A 10 -8.640 -2.858 -5.236 1.00 0.00 O ATOM 154 CB ASP A 10 -6.949 -4.662 -3.972 1.00 0.00 C ATOM 155 CG ASP A 10 -7.466 -5.543 -5.110 1.00 0.00 C ATOM 156 OD1 ASP A 10 -8.668 -5.571 -5.312 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.650 -6.175 -5.761 1.00 0.00 O ATOM 0 H ASP A 10 -4.582 -2.683 -3.626 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.793 -3.533 -5.440 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.171 -5.186 -3.417 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.754 -4.449 -3.269 1.00 0.00 H new ATOM 162 N THR A 11 -7.291 -1.123 -5.017 1.00 0.00 N ATOM 163 CA THR A 11 -8.366 -0.166 -5.417 1.00 0.00 C ATOM 164 C THR A 11 -7.774 0.958 -6.280 1.00 0.00 C ATOM 165 O THR A 11 -6.570 1.057 -6.428 1.00 0.00 O ATOM 166 CB THR A 11 -8.923 0.393 -4.100 1.00 0.00 C ATOM 167 OG1 THR A 11 -9.952 1.331 -4.387 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.809 1.085 -3.309 1.00 0.00 C ATOM 0 H THR A 11 -6.390 -0.696 -4.800 1.00 0.00 H new ATOM 0 HA THR A 11 -9.146 -0.644 -6.009 1.00 0.00 H new ATOM 0 HB THR A 11 -9.325 -0.427 -3.504 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.311 1.689 -3.549 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.215 1.478 -2.377 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.020 0.366 -3.087 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.398 1.904 -3.900 1.00 0.00 H new ATOM 176 N TYR A 12 -8.604 1.801 -6.856 1.00 0.00 N ATOM 177 CA TYR A 12 -8.073 2.904 -7.707 1.00 0.00 C ATOM 178 C TYR A 12 -8.486 4.267 -7.124 1.00 0.00 C ATOM 179 O TYR A 12 -9.663 4.548 -6.987 1.00 0.00 O ATOM 180 CB TYR A 12 -8.721 2.680 -9.076 1.00 0.00 C ATOM 181 CG TYR A 12 -7.852 3.232 -10.195 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.111 4.413 -10.025 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.793 2.548 -11.416 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.319 4.902 -11.071 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.999 3.037 -12.460 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.263 4.215 -12.288 1.00 0.00 C ATOM 187 OH TYR A 12 -5.481 4.697 -13.318 1.00 0.00 O ATOM 0 H TYR A 12 -9.620 1.768 -6.771 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.985 2.904 -7.765 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.886 1.614 -9.233 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.699 3.161 -9.101 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.152 4.945 -9.086 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.362 1.640 -11.552 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.751 5.811 -10.938 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.954 2.505 -13.399 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.555 4.100 -14.092 1.00 0.00 H new ATOM 197 N LEU A 13 -7.537 5.119 -6.784 1.00 0.00 N ATOM 198 CA LEU A 13 -7.915 6.463 -6.217 1.00 0.00 C ATOM 199 C LEU A 13 -8.435 7.369 -7.344 1.00 0.00 C ATOM 200 O LEU A 13 -8.282 7.056 -8.510 1.00 0.00 O ATOM 201 CB LEU A 13 -6.643 7.060 -5.591 1.00 0.00 C ATOM 202 CG LEU A 13 -6.324 6.330 -4.285 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.342 5.191 -4.562 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.697 7.313 -3.291 1.00 0.00 C ATOM 0 H LEU A 13 -6.536 4.947 -6.872 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.702 6.372 -5.469 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.807 6.969 -6.284 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.784 8.124 -5.400 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.243 5.922 -3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.115 4.672 -3.631 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.787 4.491 -5.269 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.423 5.598 -4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.469 6.794 -2.360 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.778 7.721 -3.713 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.397 8.125 -3.092 1.00 0.00 H new ATOM 216 N THR A 14 -9.056 8.484 -7.014 1.00 0.00 N ATOM 217 CA THR A 14 -9.586 9.387 -8.092 1.00 0.00 C ATOM 218 C THR A 14 -8.659 10.596 -8.337 1.00 0.00 C ATOM 219 O THR A 14 -8.605 11.108 -9.439 1.00 0.00 O ATOM 220 CB THR A 14 -10.984 9.840 -7.623 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.609 10.574 -8.665 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.888 10.723 -6.371 1.00 0.00 C ATOM 0 H THR A 14 -9.216 8.803 -6.059 1.00 0.00 H new ATOM 0 HA THR A 14 -9.638 8.861 -9.045 1.00 0.00 H new ATOM 0 HB THR A 14 -11.570 8.955 -7.376 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.499 10.863 -8.373 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.888 11.028 -6.063 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.415 10.162 -5.565 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.292 11.608 -6.595 1.00 0.00 H new ATOM 230 N HIS A 15 -7.933 11.064 -7.338 1.00 0.00 N ATOM 231 CA HIS A 15 -7.032 12.237 -7.561 1.00 0.00 C ATOM 232 C HIS A 15 -5.563 11.821 -7.395 1.00 0.00 C ATOM 233 O HIS A 15 -5.249 10.945 -6.613 1.00 0.00 O ATOM 234 CB HIS A 15 -7.421 13.257 -6.487 1.00 0.00 C ATOM 235 CG HIS A 15 -8.861 13.660 -6.659 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.409 13.942 -7.901 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.878 13.831 -5.753 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.701 14.265 -7.710 1.00 0.00 C ATOM 239 NE2 HIS A 15 -11.039 14.213 -6.418 1.00 0.00 N ATOM 0 H HIS A 15 -7.929 10.685 -6.391 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.137 12.645 -8.566 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.270 12.829 -5.496 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.778 14.134 -6.557 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.790 13.690 -4.686 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.382 14.534 -8.504 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.952 14.411 -6.008 1.00 0.00 H new ATOM 247 N ASP A 16 -4.657 12.443 -8.124 1.00 0.00 N ATOM 248 CA ASP A 16 -3.215 12.079 -7.998 1.00 0.00 C ATOM 249 C ASP A 16 -2.390 13.332 -7.661 1.00 0.00 C ATOM 250 O ASP A 16 -2.043 14.101 -8.538 1.00 0.00 O ATOM 251 CB ASP A 16 -2.826 11.530 -9.371 1.00 0.00 C ATOM 252 CG ASP A 16 -1.361 11.088 -9.351 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.666 11.369 -10.314 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.960 10.477 -8.375 1.00 0.00 O ATOM 0 H ASP A 16 -4.860 13.183 -8.796 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.033 11.353 -7.206 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.467 10.688 -9.632 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.976 12.293 -10.135 1.00 0.00 H new ATOM 259 N SER A 17 -2.080 13.550 -6.400 1.00 0.00 N ATOM 260 CA SER A 17 -1.287 14.758 -6.021 1.00 0.00 C ATOM 261 C SER A 17 -0.387 14.447 -4.812 1.00 0.00 C ATOM 262 O SER A 17 -0.425 13.351 -4.291 1.00 0.00 O ATOM 263 CB SER A 17 -2.335 15.816 -5.661 1.00 0.00 C ATOM 264 OG SER A 17 -2.060 17.012 -6.381 1.00 0.00 O ATOM 0 H SER A 17 -2.343 12.943 -5.623 1.00 0.00 H new ATOM 0 HA SER A 17 -0.628 15.093 -6.823 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.334 15.453 -5.904 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.319 16.011 -4.589 1.00 0.00 H new ATOM 0 HG SER A 17 -2.729 17.691 -6.155 1.00 0.00 H new ATOM 270 N PRO A 18 0.397 15.419 -4.398 1.00 0.00 N ATOM 271 CA PRO A 18 1.298 15.210 -3.236 1.00 0.00 C ATOM 272 C PRO A 18 0.493 15.116 -1.925 1.00 0.00 C ATOM 273 O PRO A 18 0.895 14.426 -1.006 1.00 0.00 O ATOM 274 CB PRO A 18 2.198 16.444 -3.245 1.00 0.00 C ATOM 275 CG PRO A 18 1.408 17.493 -3.957 1.00 0.00 C ATOM 276 CD PRO A 18 0.525 16.781 -4.949 1.00 0.00 C ATOM 0 HA PRO A 18 1.863 14.280 -3.301 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.448 16.758 -2.231 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.139 16.243 -3.757 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.809 18.070 -3.252 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.069 18.196 -4.464 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.446 17.268 -5.040 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.971 16.769 -5.944 1.00 0.00 H new ATOM 284 N SER A 19 -0.641 15.790 -1.825 1.00 0.00 N ATOM 285 CA SER A 19 -1.445 15.703 -0.558 1.00 0.00 C ATOM 286 C SER A 19 -2.452 14.545 -0.653 1.00 0.00 C ATOM 287 O SER A 19 -2.661 13.829 0.306 1.00 0.00 O ATOM 288 CB SER A 19 -2.179 17.044 -0.420 1.00 0.00 C ATOM 289 OG SER A 19 -1.250 18.048 -0.029 1.00 0.00 O ATOM 0 H SER A 19 -1.035 16.385 -2.554 1.00 0.00 H new ATOM 0 HA SER A 19 -0.810 15.514 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.648 17.314 -1.366 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.976 16.962 0.319 1.00 0.00 H new ATOM 0 HG SER A 19 -1.714 18.907 0.059 1.00 0.00 H new ATOM 295 N VAL A 20 -3.074 14.344 -1.802 1.00 0.00 N ATOM 296 CA VAL A 20 -4.063 13.208 -1.926 1.00 0.00 C ATOM 297 C VAL A 20 -3.349 11.872 -1.649 1.00 0.00 C ATOM 298 O VAL A 20 -3.792 11.093 -0.827 1.00 0.00 O ATOM 299 CB VAL A 20 -4.603 13.244 -3.371 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.577 12.082 -3.604 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.336 14.570 -3.607 1.00 0.00 C ATOM 0 H VAL A 20 -2.944 14.905 -2.644 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.879 13.306 -1.210 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.766 13.152 -4.063 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.950 12.120 -4.627 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.061 11.136 -3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.413 12.163 -2.910 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.718 14.598 -4.627 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.166 14.657 -2.906 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.645 15.400 -3.456 1.00 0.00 H new ATOM 311 N ARG A 21 -2.247 11.599 -2.324 1.00 0.00 N ATOM 312 CA ARG A 21 -1.520 10.298 -2.072 1.00 0.00 C ATOM 313 C ARG A 21 -1.138 10.201 -0.588 1.00 0.00 C ATOM 314 O ARG A 21 -1.409 9.205 0.058 1.00 0.00 O ATOM 315 CB ARG A 21 -0.256 10.316 -2.945 1.00 0.00 C ATOM 316 CG ARG A 21 -0.629 9.989 -4.392 1.00 0.00 C ATOM 317 CD ARG A 21 0.471 10.490 -5.331 1.00 0.00 C ATOM 318 NE ARG A 21 1.692 9.736 -4.934 1.00 0.00 N ATOM 319 CZ ARG A 21 2.775 10.381 -4.596 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.187 11.387 -5.316 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.447 10.018 -3.537 1.00 0.00 N ATOM 0 H ARG A 21 -1.825 12.207 -3.026 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.146 9.440 -2.317 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.220 11.295 -2.894 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.467 9.590 -2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.760 8.913 -4.510 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.580 10.456 -4.648 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.214 10.304 -6.374 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.620 11.565 -5.226 1.00 0.00 H new ATOM 0 HE ARG A 21 1.682 8.716 -4.926 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.663 11.670 -6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.034 11.891 -5.051 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.125 9.230 -2.974 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.293 10.522 -3.273 1.00 0.00 H new ATOM 335 N LYS A 22 -0.532 11.234 -0.031 1.00 0.00 N ATOM 336 CA LYS A 22 -0.170 11.177 1.430 1.00 0.00 C ATOM 337 C LYS A 22 -1.460 11.055 2.253 1.00 0.00 C ATOM 338 O LYS A 22 -1.528 10.284 3.192 1.00 0.00 O ATOM 339 CB LYS A 22 0.561 12.488 1.767 1.00 0.00 C ATOM 340 CG LYS A 22 1.619 12.221 2.838 1.00 0.00 C ATOM 341 CD LYS A 22 2.828 13.130 2.599 1.00 0.00 C ATOM 342 CE LYS A 22 3.430 13.544 3.944 1.00 0.00 C ATOM 343 NZ LYS A 22 2.694 14.780 4.330 1.00 0.00 N ATOM 0 H LYS A 22 -0.278 12.096 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 22 0.468 10.323 1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.030 12.896 0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.151 13.233 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.203 12.404 3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.925 11.175 2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.575 12.610 1.999 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.526 14.013 2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.304 12.760 4.691 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.500 13.733 3.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.051 15.125 5.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.837 15.511 3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.679 14.568 4.412 1.00 0.00 H new ATOM 357 N THR A 23 -2.504 11.788 1.890 1.00 0.00 N ATOM 358 CA THR A 23 -3.805 11.669 2.651 1.00 0.00 C ATOM 359 C THR A 23 -4.226 10.188 2.670 1.00 0.00 C ATOM 360 O THR A 23 -4.621 9.663 3.694 1.00 0.00 O ATOM 361 CB THR A 23 -4.839 12.520 1.887 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.428 13.879 1.901 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.214 12.402 2.549 1.00 0.00 C ATOM 0 H THR A 23 -2.511 12.451 1.115 1.00 0.00 H new ATOM 0 HA THR A 23 -3.718 12.015 3.681 1.00 0.00 H new ATOM 0 HB THR A 23 -4.907 12.161 0.860 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.729 14.016 1.228 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.935 13.008 2.000 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.534 11.360 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.154 12.754 3.579 1.00 0.00 H new ATOM 371 N HIS A 24 -4.107 9.506 1.546 1.00 0.00 N ATOM 372 CA HIS A 24 -4.463 8.046 1.521 1.00 0.00 C ATOM 373 C HIS A 24 -3.519 7.281 2.471 1.00 0.00 C ATOM 374 O HIS A 24 -3.930 6.347 3.134 1.00 0.00 O ATOM 375 CB HIS A 24 -4.261 7.568 0.068 1.00 0.00 C ATOM 376 CG HIS A 24 -4.549 6.094 -0.025 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.822 5.593 -0.249 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.735 4.998 0.110 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.735 4.249 -0.234 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.482 3.835 -0.017 1.00 0.00 N ATOM 0 H HIS A 24 -3.784 9.892 0.659 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.489 7.873 1.845 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.920 8.120 -0.602 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.239 7.770 -0.253 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.669 6.141 -0.398 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.671 5.035 0.289 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.575 3.586 -0.380 1.00 0.00 H new ATOM 388 N CYS A 25 -2.256 7.666 2.539 1.00 0.00 N ATOM 389 CA CYS A 25 -1.302 6.952 3.444 1.00 0.00 C ATOM 390 C CYS A 25 -1.149 7.716 4.768 1.00 0.00 C ATOM 391 O CYS A 25 -0.044 7.981 5.209 1.00 0.00 O ATOM 392 CB CYS A 25 0.027 6.933 2.684 1.00 0.00 C ATOM 393 SG CYS A 25 1.062 5.583 3.302 1.00 0.00 S ATOM 0 H CYS A 25 -1.854 8.439 2.008 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.646 5.948 3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.155 6.806 1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.542 7.886 2.808 1.00 0.00 H new ATOM 0 HG CYS A 25 0.421 4.458 3.188 1.00 0.00 H new ATOM 399 N SER A 26 -2.242 8.074 5.412 1.00 0.00 N ATOM 400 CA SER A 26 -2.136 8.817 6.704 1.00 0.00 C ATOM 401 C SER A 26 -2.698 7.970 7.856 1.00 0.00 C ATOM 402 O SER A 26 -3.335 8.489 8.752 1.00 0.00 O ATOM 403 CB SER A 26 -2.979 10.078 6.508 1.00 0.00 C ATOM 404 OG SER A 26 -2.200 11.064 5.842 1.00 0.00 O ATOM 0 H SER A 26 -3.193 7.883 5.097 1.00 0.00 H new ATOM 0 HA SER A 26 -1.102 9.051 6.958 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.870 9.847 5.925 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.318 10.456 7.472 1.00 0.00 H new ATOM 0 HG SER A 26 -1.989 10.757 4.936 1.00 0.00 H new ATOM 410 N GLY A 27 -2.470 6.670 7.845 1.00 0.00 N ATOM 411 CA GLY A 27 -2.999 5.813 8.946 1.00 0.00 C ATOM 412 C GLY A 27 -2.037 4.647 9.206 1.00 0.00 C ATOM 413 O GLY A 27 -1.703 3.908 8.300 1.00 0.00 O ATOM 0 H GLY A 27 -1.944 6.176 7.124 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.121 6.405 9.853 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.985 5.431 8.680 1.00 0.00 H new ATOM 417 N ARG A 28 -1.600 4.460 10.438 1.00 0.00 N ATOM 418 CA ARG A 28 -0.668 3.308 10.731 1.00 0.00 C ATOM 419 C ARG A 28 -1.284 1.980 10.231 1.00 0.00 C ATOM 420 O ARG A 28 -0.566 1.064 9.876 1.00 0.00 O ATOM 421 CB ARG A 28 -0.491 3.271 12.259 1.00 0.00 C ATOM 422 CG ARG A 28 0.470 2.143 12.643 1.00 0.00 C ATOM 423 CD ARG A 28 1.908 2.561 12.326 1.00 0.00 C ATOM 424 NE ARG A 28 2.474 3.010 13.629 1.00 0.00 N ATOM 425 CZ ARG A 28 2.993 2.137 14.449 1.00 0.00 C ATOM 426 NH1 ARG A 28 4.006 1.407 14.070 1.00 0.00 N ATOM 427 NH2 ARG A 28 2.498 1.995 15.648 1.00 0.00 N ATOM 0 H ARG A 28 -1.842 5.042 11.240 1.00 0.00 H new ATOM 0 HA ARG A 28 0.289 3.435 10.225 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.104 4.227 12.613 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.456 3.119 12.742 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.373 1.915 13.704 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.216 1.234 12.097 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.479 1.729 11.913 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.933 3.362 11.588 1.00 0.00 H new ATOM 0 HE ARG A 28 2.456 3.998 13.880 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.393 1.518 13.133 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.411 0.725 14.711 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.706 2.566 15.944 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.903 1.313 16.289 1.00 0.00 H new ATOM 441 N LYS A 29 -2.601 1.868 10.194 1.00 0.00 N ATOM 442 CA LYS A 29 -3.229 0.587 9.705 1.00 0.00 C ATOM 443 C LYS A 29 -2.788 0.284 8.263 1.00 0.00 C ATOM 444 O LYS A 29 -2.669 -0.868 7.888 1.00 0.00 O ATOM 445 CB LYS A 29 -4.752 0.791 9.756 1.00 0.00 C ATOM 446 CG LYS A 29 -5.443 -0.562 9.941 1.00 0.00 C ATOM 447 CD LYS A 29 -6.822 -0.525 9.280 1.00 0.00 C ATOM 448 CE LYS A 29 -7.848 0.035 10.269 1.00 0.00 C ATOM 449 NZ LYS A 29 -9.172 -0.259 9.655 1.00 0.00 N ATOM 0 H LYS A 29 -3.257 2.596 10.476 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.921 -0.254 10.326 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.013 1.460 10.577 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.097 1.265 8.837 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.838 -1.355 9.501 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.543 -0.789 11.002 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.791 0.094 8.383 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.113 -1.527 8.966 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.752 -0.437 11.247 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.710 1.106 10.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.928 0.095 10.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.236 0.209 8.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.277 -1.286 9.532 1.00 0.00 H new ATOM 463 N HIS A 30 -2.556 1.297 7.438 1.00 0.00 N ATOM 464 CA HIS A 30 -2.134 1.025 6.008 1.00 0.00 C ATOM 465 C HIS A 30 -0.969 0.018 5.957 1.00 0.00 C ATOM 466 O HIS A 30 -0.917 -0.819 5.076 1.00 0.00 O ATOM 467 CB HIS A 30 -1.684 2.369 5.413 1.00 0.00 C ATOM 468 CG HIS A 30 -1.749 2.289 3.914 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.612 2.215 3.123 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.811 2.253 3.047 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.015 2.138 1.841 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.348 2.156 1.738 1.00 0.00 N ATOM 0 H HIS A 30 -2.639 2.283 7.687 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.962 0.595 5.445 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.324 3.174 5.775 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.668 2.601 5.734 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.353 2.218 3.453 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.851 2.294 3.337 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.343 2.070 0.998 1.00 0.00 H new ATOM 480 N LYS A 31 -0.041 0.079 6.895 1.00 0.00 N ATOM 481 CA LYS A 31 1.102 -0.907 6.871 1.00 0.00 C ATOM 482 C LYS A 31 0.542 -2.330 6.994 1.00 0.00 C ATOM 483 O LYS A 31 0.813 -3.177 6.163 1.00 0.00 O ATOM 484 CB LYS A 31 2.004 -0.581 8.072 1.00 0.00 C ATOM 485 CG LYS A 31 3.322 -1.347 7.939 1.00 0.00 C ATOM 486 CD LYS A 31 4.454 -0.529 8.564 1.00 0.00 C ATOM 487 CE LYS A 31 5.784 -0.913 7.911 1.00 0.00 C ATOM 488 NZ LYS A 31 6.357 -1.968 8.793 1.00 0.00 N ATOM 0 H LYS A 31 -0.024 0.753 7.660 1.00 0.00 H new ATOM 0 HA LYS A 31 1.669 -0.841 5.942 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.196 0.491 8.116 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.504 -0.854 9.001 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.243 -2.315 8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.537 -1.542 6.888 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.265 0.536 8.429 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.498 -0.711 9.638 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.633 -1.285 6.898 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.451 -0.054 7.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.271 -2.282 8.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.496 -1.583 9.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.704 -2.776 8.837 1.00 0.00 H new ATOM 502 N GLU A 32 -0.260 -2.599 8.008 1.00 0.00 N ATOM 503 CA GLU A 32 -0.851 -3.980 8.140 1.00 0.00 C ATOM 504 C GLU A 32 -1.699 -4.284 6.893 1.00 0.00 C ATOM 505 O GLU A 32 -1.686 -5.389 6.386 1.00 0.00 O ATOM 506 CB GLU A 32 -1.738 -3.970 9.396 1.00 0.00 C ATOM 507 CG GLU A 32 -1.878 -5.395 9.932 1.00 0.00 C ATOM 508 CD GLU A 32 -0.702 -5.710 10.858 1.00 0.00 C ATOM 509 OE1 GLU A 32 0.427 -5.555 10.422 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.950 -6.102 11.985 1.00 0.00 O ATOM 0 H GLU A 32 -0.527 -1.937 8.736 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.077 -4.742 8.226 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.301 -3.325 10.158 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.720 -3.562 9.158 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.819 -5.501 10.473 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.904 -6.105 9.105 1.00 0.00 H new ATOM 517 N ASN A 33 -2.429 -3.303 6.385 1.00 0.00 N ATOM 518 CA ASN A 33 -3.264 -3.549 5.152 1.00 0.00 C ATOM 519 C ASN A 33 -2.378 -4.072 4.006 1.00 0.00 C ATOM 520 O ASN A 33 -2.795 -4.923 3.243 1.00 0.00 O ATOM 521 CB ASN A 33 -3.885 -2.195 4.766 1.00 0.00 C ATOM 522 CG ASN A 33 -5.126 -1.933 5.630 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.725 -2.858 6.142 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.543 -0.706 5.820 1.00 0.00 N ATOM 0 H ASN A 33 -2.482 -2.358 6.765 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.034 -4.296 5.341 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.157 -1.396 4.906 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.158 -2.196 3.711 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.367 -0.531 6.395 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.044 0.074 5.393 1.00 0.00 H new ATOM 531 N VAL A 34 -1.156 -3.581 3.879 1.00 0.00 N ATOM 532 CA VAL A 34 -0.264 -4.084 2.769 1.00 0.00 C ATOM 533 C VAL A 34 -0.067 -5.606 2.907 1.00 0.00 C ATOM 534 O VAL A 34 -0.022 -6.314 1.919 1.00 0.00 O ATOM 535 CB VAL A 34 1.080 -3.339 2.907 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.091 -3.861 1.872 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.844 -1.841 2.680 1.00 0.00 C ATOM 0 H VAL A 34 -0.745 -2.869 4.482 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.702 -3.900 1.788 1.00 0.00 H new ATOM 0 HB VAL A 34 1.483 -3.509 3.905 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.034 -3.325 1.982 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.258 -4.926 2.032 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.699 -3.702 0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.788 -1.305 2.775 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.437 -1.684 1.681 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.138 -1.467 3.422 1.00 0.00 H new ATOM 547 N LYS A 35 0.040 -6.124 4.121 1.00 0.00 N ATOM 548 CA LYS A 35 0.222 -7.616 4.283 1.00 0.00 C ATOM 549 C LYS A 35 -0.908 -8.358 3.554 1.00 0.00 C ATOM 550 O LYS A 35 -0.673 -9.356 2.898 1.00 0.00 O ATOM 551 CB LYS A 35 0.164 -7.911 5.791 1.00 0.00 C ATOM 552 CG LYS A 35 0.632 -9.344 6.049 1.00 0.00 C ATOM 553 CD LYS A 35 -0.132 -9.926 7.239 1.00 0.00 C ATOM 554 CE LYS A 35 0.566 -11.198 7.723 1.00 0.00 C ATOM 555 NZ LYS A 35 1.470 -10.747 8.818 1.00 0.00 N ATOM 0 H LYS A 35 0.010 -5.590 4.990 1.00 0.00 H new ATOM 0 HA LYS A 35 1.170 -7.947 3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.795 -7.208 6.334 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.853 -7.777 6.160 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.467 -9.957 5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.703 -9.357 6.250 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.179 -9.195 8.046 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.159 -10.150 6.951 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.155 -11.932 8.083 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.127 -11.672 6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.985 -11.565 9.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.150 -10.054 8.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.907 -10.306 9.574 1.00 0.00 H new ATOM 569 N ASP A 36 -2.129 -7.869 3.644 1.00 0.00 N ATOM 570 CA ASP A 36 -3.258 -8.556 2.921 1.00 0.00 C ATOM 571 C ASP A 36 -2.972 -8.586 1.408 1.00 0.00 C ATOM 572 O ASP A 36 -3.362 -9.516 0.726 1.00 0.00 O ATOM 573 CB ASP A 36 -4.530 -7.740 3.203 1.00 0.00 C ATOM 574 CG ASP A 36 -5.738 -8.449 2.587 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.139 -8.058 1.503 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.240 -9.369 3.211 1.00 0.00 O ATOM 0 H ASP A 36 -2.390 -7.039 4.177 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.373 -9.585 3.261 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.671 -7.626 4.278 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.432 -6.738 2.786 1.00 0.00 H new ATOM 581 N TYR A 37 -2.296 -7.582 0.870 1.00 0.00 N ATOM 582 CA TYR A 37 -2.006 -7.594 -0.609 1.00 0.00 C ATOM 583 C TYR A 37 -1.064 -8.758 -0.955 1.00 0.00 C ATOM 584 O TYR A 37 -1.348 -9.538 -1.846 1.00 0.00 O ATOM 585 CB TYR A 37 -1.333 -6.253 -0.943 1.00 0.00 C ATOM 586 CG TYR A 37 -1.123 -6.152 -2.435 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.208 -6.307 -3.307 1.00 0.00 C ATOM 588 CD2 TYR A 37 0.157 -5.904 -2.947 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.013 -6.212 -4.691 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.351 -5.810 -4.330 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.733 -5.964 -5.202 1.00 0.00 C ATOM 592 OH TYR A 37 -0.541 -5.872 -6.565 1.00 0.00 O ATOM 0 H TYR A 37 -1.941 -6.773 1.380 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.922 -7.725 -1.184 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.953 -5.427 -0.596 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.377 -6.175 -0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.195 -6.500 -2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.994 -5.785 -2.275 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.850 -6.330 -5.364 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.338 -5.618 -4.725 1.00 0.00 H new ATOM 0 HH TYR A 37 0.405 -5.696 -6.751 1.00 0.00 H new ATOM 602 N TYR A 38 0.053 -8.892 -0.262 1.00 0.00 N ATOM 603 CA TYR A 38 0.989 -10.024 -0.576 1.00 0.00 C ATOM 604 C TYR A 38 0.813 -11.189 0.418 1.00 0.00 C ATOM 605 O TYR A 38 1.761 -11.883 0.730 1.00 0.00 O ATOM 606 CB TYR A 38 2.422 -9.444 -0.546 1.00 0.00 C ATOM 607 CG TYR A 38 2.821 -8.957 0.836 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.659 -7.607 1.179 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.380 -9.846 1.766 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.047 -7.151 2.442 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.766 -9.388 3.031 1.00 0.00 C ATOM 612 CZ TYR A 38 3.599 -8.040 3.370 1.00 0.00 C ATOM 613 OH TYR A 38 3.982 -7.589 4.616 1.00 0.00 O ATOM 0 H TYR A 38 0.350 -8.276 0.494 1.00 0.00 H new ATOM 0 HA TYR A 38 0.776 -10.444 -1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.127 -10.207 -0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.491 -8.618 -1.253 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.233 -6.918 0.465 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.513 -10.886 1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.920 -6.110 2.702 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.193 -10.075 3.746 1.00 0.00 H new ATOM 0 HH TYR A 38 4.345 -8.336 5.137 1.00 0.00 H new ATOM 623 N GLN A 39 -0.394 -11.439 0.893 1.00 0.00 N ATOM 624 CA GLN A 39 -0.598 -12.590 1.841 1.00 0.00 C ATOM 625 C GLN A 39 -0.854 -13.880 1.044 1.00 0.00 C ATOM 626 O GLN A 39 -0.367 -14.937 1.398 1.00 0.00 O ATOM 627 CB GLN A 39 -1.822 -12.237 2.698 1.00 0.00 C ATOM 628 CG GLN A 39 -1.589 -12.697 4.139 1.00 0.00 C ATOM 629 CD GLN A 39 -2.917 -13.160 4.751 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.001 -14.251 5.281 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.968 -12.378 4.704 1.00 0.00 N ATOM 0 H GLN A 39 -1.233 -10.904 0.669 1.00 0.00 H new ATOM 0 HA GLN A 39 0.280 -12.755 2.466 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.998 -11.162 2.673 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.713 -12.716 2.292 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.864 -13.511 4.159 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.170 -11.882 4.729 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.903 -11.462 4.260 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.851 -12.686 5.111 1.00 0.00 H new ATOM 640 N LYS A 40 -1.603 -13.801 -0.036 1.00 0.00 N ATOM 641 CA LYS A 40 -1.873 -15.023 -0.858 1.00 0.00 C ATOM 642 C LYS A 40 -1.228 -14.886 -2.249 1.00 0.00 C ATOM 643 O LYS A 40 -1.767 -15.358 -3.232 1.00 0.00 O ATOM 644 CB LYS A 40 -3.385 -15.070 -0.998 1.00 0.00 C ATOM 645 CG LYS A 40 -3.980 -15.961 0.094 1.00 0.00 C ATOM 646 CD LYS A 40 -5.415 -16.341 -0.279 1.00 0.00 C ATOM 647 CE LYS A 40 -5.396 -17.551 -1.216 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.831 -17.849 -1.487 1.00 0.00 N ATOM 0 H LYS A 40 -2.036 -12.944 -0.380 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.465 -15.923 -0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.798 -14.064 -0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.656 -15.454 -1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.375 -16.859 0.214 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.968 -15.438 1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.986 -16.573 0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.911 -15.500 -0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.858 -17.329 -2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.897 -18.402 -0.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.901 -18.668 -2.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.316 -18.063 -0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.279 -17.024 -1.934 1.00 0.00 H new ATOM 662 N TRP A 41 -0.085 -14.244 -2.342 1.00 0.00 N ATOM 663 CA TRP A 41 0.582 -14.081 -3.681 1.00 0.00 C ATOM 664 C TRP A 41 1.501 -15.281 -3.965 1.00 0.00 C ATOM 665 O TRP A 41 1.461 -15.848 -5.042 1.00 0.00 O ATOM 666 CB TRP A 41 1.397 -12.778 -3.588 1.00 0.00 C ATOM 667 CG TRP A 41 2.098 -12.501 -4.884 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.571 -12.687 -6.118 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.443 -11.983 -5.089 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.511 -12.315 -7.065 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.681 -11.874 -6.479 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.471 -11.600 -4.208 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.896 -11.402 -6.978 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.694 -11.126 -4.707 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.907 -11.027 -6.089 1.00 0.00 C ATOM 0 H TRP A 41 0.414 -13.828 -1.556 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.143 -14.036 -4.493 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.737 -11.947 -3.340 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.127 -12.856 -2.783 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.581 -13.063 -6.329 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.358 -12.361 -8.072 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.318 -11.671 -3.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.054 -11.327 -8.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.476 -10.836 -4.022 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.851 -10.662 -6.466 1.00 0.00 H new ATOM 686 N MET A 42 2.329 -15.673 -3.018 1.00 0.00 N ATOM 687 CA MET A 42 3.240 -16.838 -3.261 1.00 0.00 C ATOM 688 C MET A 42 3.575 -17.550 -1.938 1.00 0.00 C ATOM 689 O MET A 42 3.223 -18.698 -1.745 1.00 0.00 O ATOM 690 CB MET A 42 4.505 -16.230 -3.883 1.00 0.00 C ATOM 691 CG MET A 42 4.860 -16.979 -5.172 1.00 0.00 C ATOM 692 SD MET A 42 6.029 -15.994 -6.139 1.00 0.00 S ATOM 693 CE MET A 42 4.936 -14.587 -6.455 1.00 0.00 C ATOM 0 H MET A 42 2.411 -15.240 -2.098 1.00 0.00 H new ATOM 0 HA MET A 42 2.784 -17.586 -3.910 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.344 -15.174 -4.098 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.333 -16.289 -3.177 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.296 -17.949 -4.933 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.959 -17.169 -5.755 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.063 -14.251 -7.484 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.900 -14.888 -6.297 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.185 -13.773 -5.775 1.00 0.00 H new ATOM 703 N GLU A 43 4.254 -16.881 -1.027 1.00 0.00 N ATOM 704 CA GLU A 43 4.606 -17.530 0.272 1.00 0.00 C ATOM 705 C GLU A 43 4.192 -16.627 1.444 1.00 0.00 C ATOM 706 O GLU A 43 3.524 -15.629 1.251 1.00 0.00 O ATOM 707 CB GLU A 43 6.128 -17.693 0.229 1.00 0.00 C ATOM 708 CG GLU A 43 6.482 -19.138 -0.132 1.00 0.00 C ATOM 709 CD GLU A 43 7.923 -19.432 0.290 1.00 0.00 C ATOM 710 OE1 GLU A 43 8.741 -18.531 0.204 1.00 0.00 O ATOM 711 OE2 GLU A 43 8.183 -20.554 0.695 1.00 0.00 O ATOM 0 H GLU A 43 4.575 -15.919 -1.132 1.00 0.00 H new ATOM 0 HA GLU A 43 4.097 -18.484 0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.556 -17.009 -0.504 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.559 -17.434 1.196 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.799 -19.826 0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.367 -19.295 -1.205 1.00 0.00 H new ATOM 718 N GLU A 44 4.581 -16.965 2.658 1.00 0.00 N ATOM 719 CA GLU A 44 4.203 -16.111 3.828 1.00 0.00 C ATOM 720 C GLU A 44 5.441 -15.384 4.374 1.00 0.00 C ATOM 721 O GLU A 44 6.530 -15.538 3.855 1.00 0.00 O ATOM 722 CB GLU A 44 3.644 -17.080 4.875 1.00 0.00 C ATOM 723 CG GLU A 44 2.233 -17.511 4.469 1.00 0.00 C ATOM 724 CD GLU A 44 2.319 -18.711 3.524 1.00 0.00 C ATOM 725 OE1 GLU A 44 1.640 -18.692 2.511 1.00 0.00 O ATOM 726 OE2 GLU A 44 3.062 -19.630 3.830 1.00 0.00 O ATOM 0 H GLU A 44 5.139 -17.789 2.883 1.00 0.00 H new ATOM 0 HA GLU A 44 3.475 -15.346 3.558 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.292 -17.952 4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.622 -16.601 5.854 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.652 -17.772 5.354 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.716 -16.686 3.980 1.00 0.00 H new ATOM 733 N GLN A 45 5.288 -14.587 5.417 1.00 0.00 N ATOM 734 CA GLN A 45 6.462 -13.848 5.990 1.00 0.00 C ATOM 735 C GLN A 45 7.188 -13.047 4.894 1.00 0.00 C ATOM 736 O GLN A 45 8.256 -13.426 4.450 1.00 0.00 O ATOM 737 CB GLN A 45 7.382 -14.928 6.571 1.00 0.00 C ATOM 738 CG GLN A 45 8.149 -14.358 7.766 1.00 0.00 C ATOM 739 CD GLN A 45 7.204 -14.228 8.967 1.00 0.00 C ATOM 740 OE1 GLN A 45 6.805 -15.221 9.543 1.00 0.00 O ATOM 741 NE2 GLN A 45 6.825 -13.041 9.377 1.00 0.00 N ATOM 0 H GLN A 45 4.401 -14.420 5.892 1.00 0.00 H new ATOM 0 HA GLN A 45 6.154 -13.129 6.749 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.795 -15.792 6.881 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.080 -15.274 5.809 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.986 -15.009 8.018 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.567 -13.384 7.512 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.158 -12.205 8.896 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.198 -12.954 10.177 1.00 0.00 H new ATOM 750 N ALA A 46 6.617 -11.944 4.454 1.00 0.00 N ATOM 751 CA ALA A 46 7.279 -11.130 3.390 1.00 0.00 C ATOM 752 C ALA A 46 7.224 -9.639 3.753 1.00 0.00 C ATOM 753 O ALA A 46 6.476 -8.881 3.163 1.00 0.00 O ATOM 754 CB ALA A 46 6.474 -11.410 2.120 1.00 0.00 C ATOM 0 H ALA A 46 5.725 -11.578 4.788 1.00 0.00 H new ATOM 0 HA ALA A 46 8.332 -11.385 3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.898 -10.847 1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.511 -12.475 1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.438 -11.107 2.272 1.00 0.00 H new ATOM 760 N GLN A 47 8.017 -9.206 4.714 1.00 0.00 N ATOM 761 CA GLN A 47 8.005 -7.760 5.094 1.00 0.00 C ATOM 762 C GLN A 47 9.336 -7.091 4.710 1.00 0.00 C ATOM 763 O GLN A 47 9.809 -6.208 5.401 1.00 0.00 O ATOM 764 CB GLN A 47 7.809 -7.740 6.611 1.00 0.00 C ATOM 765 CG GLN A 47 6.928 -6.549 6.993 1.00 0.00 C ATOM 766 CD GLN A 47 6.482 -6.688 8.454 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.192 -6.286 9.355 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.329 -7.244 8.736 1.00 0.00 N ATOM 0 H GLN A 47 8.664 -9.790 5.244 1.00 0.00 H new ATOM 0 HA GLN A 47 7.217 -7.211 4.578 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.346 -8.670 6.941 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.774 -7.669 7.113 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.478 -5.618 6.857 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.057 -6.503 6.339 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.729 -7.583 7.984 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.032 -7.337 9.707 1.00 0.00 H new ATOM 777 N SER A 48 9.941 -7.490 3.606 1.00 0.00 N ATOM 778 CA SER A 48 11.229 -6.855 3.182 1.00 0.00 C ATOM 779 C SER A 48 10.983 -5.988 1.938 1.00 0.00 C ATOM 780 O SER A 48 11.298 -4.813 1.926 1.00 0.00 O ATOM 781 CB SER A 48 12.171 -8.016 2.857 1.00 0.00 C ATOM 782 OG SER A 48 13.495 -7.666 3.235 1.00 0.00 O ATOM 0 H SER A 48 9.596 -8.224 2.988 1.00 0.00 H new ATOM 0 HA SER A 48 11.651 -6.210 3.953 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.855 -8.915 3.386 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.133 -8.243 1.792 1.00 0.00 H new ATOM 0 HG SER A 48 14.101 -8.408 3.030 1.00 0.00 H new ATOM 788 N LEU A 49 10.408 -6.554 0.893 1.00 0.00 N ATOM 789 CA LEU A 49 10.133 -5.735 -0.343 1.00 0.00 C ATOM 790 C LEU A 49 9.177 -4.558 -0.037 1.00 0.00 C ATOM 791 O LEU A 49 9.151 -3.588 -0.771 1.00 0.00 O ATOM 792 CB LEU A 49 9.499 -6.684 -1.384 1.00 0.00 C ATOM 793 CG LEU A 49 8.187 -7.280 -0.838 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.060 -7.073 -1.854 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.368 -8.784 -0.582 1.00 0.00 C ATOM 0 H LEU A 49 10.121 -7.532 0.842 1.00 0.00 H new ATOM 0 HA LEU A 49 11.059 -5.301 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.302 -6.141 -2.308 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.197 -7.485 -1.627 1.00 0.00 H new ATOM 0 HG LEU A 49 7.931 -6.779 0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.135 -7.496 -1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.923 -6.007 -2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.318 -7.569 -2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.438 -9.202 -0.196 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.630 -9.283 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.164 -8.936 0.147 1.00 0.00 H new ATOM 807 N ILE A 50 8.398 -4.616 1.034 1.00 0.00 N ATOM 808 CA ILE A 50 7.471 -3.468 1.341 1.00 0.00 C ATOM 809 C ILE A 50 8.285 -2.280 1.882 1.00 0.00 C ATOM 810 O ILE A 50 8.057 -1.147 1.500 1.00 0.00 O ATOM 811 CB ILE A 50 6.483 -3.974 2.412 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.690 -5.174 1.865 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.514 -2.851 2.806 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.884 -4.763 0.627 1.00 0.00 C ATOM 0 H ILE A 50 8.366 -5.393 1.694 1.00 0.00 H new ATOM 0 HA ILE A 50 6.939 -3.132 0.451 1.00 0.00 H new ATOM 0 HB ILE A 50 7.045 -4.285 3.293 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.374 -5.984 1.609 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.018 -5.555 2.634 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.820 -3.218 3.563 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.077 -2.009 3.208 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.955 -2.528 1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.329 -5.623 0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.187 -3.969 0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.563 -4.404 -0.147 1.00 0.00 H new ATOM 826 N ASP A 51 9.232 -2.526 2.767 1.00 0.00 N ATOM 827 CA ASP A 51 10.049 -1.385 3.319 1.00 0.00 C ATOM 828 C ASP A 51 10.876 -0.738 2.194 1.00 0.00 C ATOM 829 O ASP A 51 11.009 0.470 2.139 1.00 0.00 O ATOM 830 CB ASP A 51 10.984 -1.981 4.385 1.00 0.00 C ATOM 831 CG ASP A 51 10.205 -2.195 5.683 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.634 -1.235 6.175 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.192 -3.316 6.166 1.00 0.00 O ATOM 0 H ASP A 51 9.472 -3.450 3.126 1.00 0.00 H new ATOM 0 HA ASP A 51 9.407 -0.616 3.749 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.396 -2.928 4.035 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.827 -1.312 4.560 1.00 0.00 H new ATOM 838 N LYS A 52 11.433 -1.529 1.297 1.00 0.00 N ATOM 839 CA LYS A 52 12.251 -0.928 0.180 1.00 0.00 C ATOM 840 C LYS A 52 11.373 -0.041 -0.723 1.00 0.00 C ATOM 841 O LYS A 52 11.839 0.955 -1.244 1.00 0.00 O ATOM 842 CB LYS A 52 12.822 -2.103 -0.631 1.00 0.00 C ATOM 843 CG LYS A 52 13.954 -2.766 0.156 1.00 0.00 C ATOM 844 CD LYS A 52 14.214 -4.166 -0.403 1.00 0.00 C ATOM 845 CE LYS A 52 14.828 -4.052 -1.800 1.00 0.00 C ATOM 846 NZ LYS A 52 14.331 -5.247 -2.537 1.00 0.00 N ATOM 0 H LYS A 52 11.360 -2.546 1.287 1.00 0.00 H new ATOM 0 HA LYS A 52 13.046 -0.299 0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.037 -2.829 -0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 52 13.193 -1.748 -1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.859 -2.163 0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.689 -2.828 1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.886 -4.714 0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.282 -4.730 -0.449 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.521 -3.129 -2.292 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.917 -4.042 -1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.710 -5.240 -3.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.644 -6.111 -2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.292 -5.226 -2.571 1.00 0.00 H new ATOM 860 N THR A 53 10.113 -0.384 -0.915 1.00 0.00 N ATOM 861 CA THR A 53 9.237 0.468 -1.794 1.00 0.00 C ATOM 862 C THR A 53 8.537 1.554 -0.961 1.00 0.00 C ATOM 863 O THR A 53 8.396 2.679 -1.405 1.00 0.00 O ATOM 864 CB THR A 53 8.200 -0.479 -2.416 1.00 0.00 C ATOM 865 OG1 THR A 53 8.870 -1.530 -3.096 1.00 0.00 O ATOM 866 CG2 THR A 53 7.326 0.295 -3.405 1.00 0.00 C ATOM 0 H THR A 53 9.661 -1.203 -0.508 1.00 0.00 H new ATOM 0 HA THR A 53 9.821 0.975 -2.562 1.00 0.00 H new ATOM 0 HB THR A 53 7.571 -0.896 -1.629 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.033 -2.270 -2.474 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.591 -0.379 -3.845 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.812 1.102 -2.882 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.952 0.714 -4.193 1.00 0.00 H new ATOM 874 N THR A 54 8.095 1.237 0.241 1.00 0.00 N ATOM 875 CA THR A 54 7.403 2.284 1.083 1.00 0.00 C ATOM 876 C THR A 54 8.331 3.493 1.299 1.00 0.00 C ATOM 877 O THR A 54 7.885 4.625 1.282 1.00 0.00 O ATOM 878 CB THR A 54 7.075 1.624 2.432 1.00 0.00 C ATOM 879 OG1 THR A 54 8.178 0.835 2.852 1.00 0.00 O ATOM 880 CG2 THR A 54 5.838 0.736 2.281 1.00 0.00 C ATOM 0 H THR A 54 8.180 0.316 0.671 1.00 0.00 H new ATOM 0 HA THR A 54 6.499 2.643 0.591 1.00 0.00 H new ATOM 0 HB THR A 54 6.876 2.396 3.175 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.051 -0.090 2.554 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.607 0.269 3.238 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.992 1.343 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.034 -0.037 1.538 1.00 0.00 H new ATOM 888 N ALA A 55 9.617 3.268 1.498 1.00 0.00 N ATOM 889 CA ALA A 55 10.552 4.433 1.711 1.00 0.00 C ATOM 890 C ALA A 55 10.522 5.361 0.485 1.00 0.00 C ATOM 891 O ALA A 55 10.385 6.562 0.619 1.00 0.00 O ATOM 892 CB ALA A 55 11.961 3.846 1.893 1.00 0.00 C ATOM 0 H ALA A 55 10.053 2.346 1.522 1.00 0.00 H new ATOM 0 HA ALA A 55 10.257 5.018 2.582 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.675 4.655 2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.969 3.181 2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.240 3.285 1.001 1.00 0.00 H new ATOM 898 N ALA A 56 10.646 4.816 -0.710 1.00 0.00 N ATOM 899 CA ALA A 56 10.618 5.694 -1.938 1.00 0.00 C ATOM 900 C ALA A 56 9.292 6.474 -2.005 1.00 0.00 C ATOM 901 O ALA A 56 9.269 7.620 -2.408 1.00 0.00 O ATOM 902 CB ALA A 56 10.741 4.762 -3.154 1.00 0.00 C ATOM 0 H ALA A 56 10.764 3.819 -0.889 1.00 0.00 H new ATOM 0 HA ALA A 56 11.431 6.420 -1.915 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.725 5.354 -4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.679 4.209 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 56 9.906 4.061 -3.161 1.00 0.00 H new ATOM 908 N PHE A 57 8.184 5.865 -1.616 1.00 0.00 N ATOM 909 CA PHE A 57 6.861 6.597 -1.672 1.00 0.00 C ATOM 910 C PHE A 57 6.961 7.962 -0.961 1.00 0.00 C ATOM 911 O PHE A 57 6.372 8.933 -1.399 1.00 0.00 O ATOM 912 CB PHE A 57 5.835 5.709 -0.949 1.00 0.00 C ATOM 913 CG PHE A 57 4.456 5.977 -1.503 1.00 0.00 C ATOM 914 CD1 PHE A 57 3.919 5.132 -2.481 1.00 0.00 C ATOM 915 CD2 PHE A 57 3.715 7.069 -1.036 1.00 0.00 C ATOM 916 CE1 PHE A 57 2.641 5.381 -2.994 1.00 0.00 C ATOM 917 CE2 PHE A 57 2.436 7.317 -1.549 1.00 0.00 C ATOM 918 CZ PHE A 57 1.899 6.473 -2.528 1.00 0.00 C ATOM 0 H PHE A 57 8.137 4.908 -1.267 1.00 0.00 H new ATOM 0 HA PHE A 57 6.571 6.785 -2.706 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.093 4.658 -1.079 1.00 0.00 H new ATOM 0 HB3 PHE A 57 5.854 5.912 0.122 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.490 4.289 -2.839 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.130 7.720 -0.280 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.227 4.730 -3.750 1.00 0.00 H new ATOM 0 HE2 PHE A 57 1.864 8.159 -1.189 1.00 0.00 H new ATOM 0 HZ PHE A 57 0.912 6.664 -2.924 1.00 0.00 H new ATOM 928 N GLN A 58 7.700 8.047 0.128 1.00 0.00 N ATOM 929 CA GLN A 58 7.826 9.349 0.847 1.00 0.00 C ATOM 930 C GLN A 58 9.304 9.647 1.148 1.00 0.00 C ATOM 931 O GLN A 58 9.756 9.491 2.267 1.00 0.00 O ATOM 932 CB GLN A 58 7.039 9.163 2.146 1.00 0.00 C ATOM 933 CG GLN A 58 6.708 10.533 2.742 1.00 0.00 C ATOM 934 CD GLN A 58 6.460 10.390 4.249 1.00 0.00 C ATOM 935 OE1 GLN A 58 5.549 9.699 4.658 1.00 0.00 O ATOM 936 NE2 GLN A 58 7.236 11.014 5.102 1.00 0.00 N ATOM 0 H GLN A 58 8.216 7.271 0.543 1.00 0.00 H new ATOM 0 HA GLN A 58 7.447 10.185 0.259 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.121 8.608 1.952 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.622 8.577 2.856 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.529 11.227 2.562 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.826 10.949 2.256 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.002 11.596 4.763 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.073 10.918 6.104 1.00 0.00 H new ATOM 945 N GLN A 59 10.063 10.076 0.158 1.00 0.00 N ATOM 946 CA GLN A 59 11.508 10.380 0.402 1.00 0.00 C ATOM 947 C GLN A 59 11.753 11.896 0.334 1.00 0.00 C ATOM 948 O GLN A 59 12.311 12.474 1.248 1.00 0.00 O ATOM 949 CB GLN A 59 12.269 9.662 -0.717 1.00 0.00 C ATOM 950 CG GLN A 59 13.774 9.752 -0.453 1.00 0.00 C ATOM 951 CD GLN A 59 14.242 8.491 0.283 1.00 0.00 C ATOM 952 OE1 GLN A 59 13.561 8.007 1.165 1.00 0.00 O ATOM 953 NE2 GLN A 59 15.383 7.931 -0.040 1.00 0.00 N ATOM 0 H GLN A 59 9.743 10.226 -0.799 1.00 0.00 H new ATOM 0 HA GLN A 59 11.833 10.049 1.388 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.960 8.618 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 59 12.031 10.113 -1.680 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.313 9.857 -1.394 1.00 0.00 H new ATOM 0 HG3 GLN A 59 13.997 10.637 0.143 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.958 8.334 -0.780 1.00 0.00 H new ATOM 0 HE22 GLN A 59 15.696 7.092 0.449 1.00 0.00 H new ATOM 962 N GLY A 60 11.343 12.546 -0.736 1.00 0.00 N ATOM 963 CA GLY A 60 11.559 14.021 -0.845 1.00 0.00 C ATOM 964 C GLY A 60 11.911 14.388 -2.294 1.00 0.00 C ATOM 965 O GLY A 60 12.987 14.074 -2.769 1.00 0.00 O ATOM 0 H GLY A 60 10.871 12.117 -1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 60 10.661 14.554 -0.533 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.362 14.331 -0.176 1.00 0.00 H new ATOM 969 N LYS A 61 11.018 15.048 -3.002 1.00 0.00 N ATOM 970 CA LYS A 61 11.314 15.427 -4.416 1.00 0.00 C ATOM 971 C LYS A 61 11.216 16.946 -4.589 1.00 0.00 C ATOM 972 O LYS A 61 10.114 17.463 -4.495 1.00 0.00 O ATOM 973 CB LYS A 61 10.241 14.723 -5.246 1.00 0.00 C ATOM 974 CG LYS A 61 10.507 14.963 -6.735 1.00 0.00 C ATOM 975 CD LYS A 61 9.709 16.182 -7.206 1.00 0.00 C ATOM 976 CE LYS A 61 9.259 15.971 -8.653 1.00 0.00 C ATOM 977 NZ LYS A 61 8.026 15.140 -8.554 1.00 0.00 N ATOM 978 OXT LYS A 61 12.243 17.564 -4.811 1.00 0.00 O ATOM 0 H LYS A 61 10.102 15.337 -2.659 1.00 0.00 H new ATOM 0 HA LYS A 61 12.320 15.138 -4.719 1.00 0.00 H new ATOM 0 HB2 LYS A 61 10.245 13.654 -5.033 1.00 0.00 H new ATOM 0 HB3 LYS A 61 9.254 15.098 -4.977 1.00 0.00 H new ATOM 0 HG2 LYS A 61 11.572 15.125 -6.904 1.00 0.00 H new ATOM 0 HG3 LYS A 61 10.223 14.083 -7.313 1.00 0.00 H new ATOM 0 HD2 LYS A 61 8.842 16.333 -6.563 1.00 0.00 H new ATOM 0 HD3 LYS A 61 10.321 17.081 -7.132 1.00 0.00 H new ATOM 0 HE2 LYS A 61 9.056 16.922 -9.146 1.00 0.00 H new ATOM 0 HE3 LYS A 61 10.029 15.467 -9.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.034 14.417 -9.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.994 14.676 -7.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.189 15.746 -8.668 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.567 2.070 0.155 1.00 0.00 ZN