USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=19 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+ 158:sc= 0.0462 (180deg=-0.0288) 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= -0.0631 USER MOD Single : A 12 TYR OH : rot 165:sc= -0.854 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -1.89 F(o=-2.6!,f=-1.9) USER MOD Single : A 17 SER OG : rot 170:sc= 0.166 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 95:sc= 0.947 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 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= -0.195 K(o=-0.2,f=-2.1!) USER MOD Single : A 35 LYS NZ :NH3+ -121:sc= -0.137 (180deg=-0.46) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -1.51! USER MOD Single : A 39 GLN : amide:sc= -0.631 K(o=-0.63,f=-1.6) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 165:sc= -9.48! (180deg=-9.77!) USER MOD Single : A 45 GLN : amide:sc= -0.0802 K(o=-0.08,f=-1.1) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= -0.202 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -83:sc= -0.98! USER MOD Single : A 58 GLN : amide:sc= -1.44 K(o=-1.4,f=-5.9!) USER MOD Single : A 59 GLN : amide:sc= -0.0148 X(o=-0.015,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.812 15.495 -15.221 1.00 0.00 N ATOM 2 CA MET A 1 -9.165 14.701 -14.008 1.00 0.00 C ATOM 3 C MET A 1 -8.098 13.623 -13.752 1.00 0.00 C ATOM 4 O MET A 1 -8.288 12.477 -14.113 1.00 0.00 O ATOM 5 CB MET A 1 -10.517 14.057 -14.333 1.00 0.00 C ATOM 6 CG MET A 1 -11.634 14.791 -13.586 1.00 0.00 C ATOM 7 SD MET A 1 -12.094 16.283 -14.504 1.00 0.00 S ATOM 8 CE MET A 1 -13.192 16.990 -13.250 1.00 0.00 C ATOM 0 H1 MET A 1 -9.668 15.945 -15.603 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.120 16.228 -14.967 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.401 14.866 -15.940 1.00 0.00 H new ATOM 0 HA MET A 1 -9.215 15.317 -13.110 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.699 14.095 -15.407 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.507 13.005 -14.048 1.00 0.00 H new ATOM 0 HG2 MET A 1 -12.500 14.139 -13.473 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.302 15.056 -12.582 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.597 17.935 -13.612 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.009 16.297 -13.050 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.631 17.164 -12.332 1.00 0.00 H new ATOM 20 N PRO A 2 -7.003 14.018 -13.137 1.00 0.00 N ATOM 21 CA PRO A 2 -5.917 13.048 -12.847 1.00 0.00 C ATOM 22 C PRO A 2 -6.333 12.102 -11.709 1.00 0.00 C ATOM 23 O PRO A 2 -6.962 12.518 -10.755 1.00 0.00 O ATOM 24 CB PRO A 2 -4.748 13.933 -12.418 1.00 0.00 C ATOM 25 CG PRO A 2 -5.377 15.189 -11.910 1.00 0.00 C ATOM 26 CD PRO A 2 -6.671 15.372 -12.660 1.00 0.00 C ATOM 0 HA PRO A 2 -5.673 12.412 -13.698 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.151 13.450 -11.644 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.080 14.137 -13.255 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.560 15.122 -10.838 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.717 16.042 -12.068 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.453 15.770 -12.014 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.556 16.070 -13.489 1.00 0.00 H new ATOM 34 N LYS A 3 -5.991 10.832 -11.801 1.00 0.00 N ATOM 35 CA LYS A 3 -6.373 9.873 -10.721 1.00 0.00 C ATOM 36 C LYS A 3 -5.144 9.069 -10.265 1.00 0.00 C ATOM 37 O LYS A 3 -4.203 8.893 -11.017 1.00 0.00 O ATOM 38 CB LYS A 3 -7.409 8.950 -11.364 1.00 0.00 C ATOM 39 CG LYS A 3 -8.754 9.676 -11.450 1.00 0.00 C ATOM 40 CD LYS A 3 -9.539 9.162 -12.657 1.00 0.00 C ATOM 41 CE LYS A 3 -10.584 10.202 -13.069 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.635 9.427 -13.785 1.00 0.00 N ATOM 0 H LYS A 3 -5.466 10.426 -12.576 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.766 10.378 -9.839 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.079 8.653 -12.360 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.513 8.037 -10.777 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.325 9.513 -10.536 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.594 10.750 -11.539 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.861 8.964 -13.487 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.027 8.219 -12.412 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.995 10.715 -12.199 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.149 10.966 -13.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.388 10.072 -14.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.216 8.955 -14.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.036 8.712 -13.145 1.00 0.00 H new ATOM 56 N PHE A 4 -5.140 8.581 -9.040 1.00 0.00 N ATOM 57 CA PHE A 4 -3.965 7.793 -8.551 1.00 0.00 C ATOM 58 C PHE A 4 -4.369 6.324 -8.328 1.00 0.00 C ATOM 59 O PHE A 4 -5.541 6.009 -8.232 1.00 0.00 O ATOM 60 CB PHE A 4 -3.561 8.462 -7.230 1.00 0.00 C ATOM 61 CG PHE A 4 -2.396 7.724 -6.613 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.570 7.026 -5.412 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.145 7.736 -7.241 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.493 6.339 -4.840 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.068 7.049 -6.669 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.242 6.351 -5.468 1.00 0.00 C ATOM 0 H PHE A 4 -5.896 8.696 -8.365 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.141 7.784 -9.264 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.290 9.503 -7.408 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.406 8.466 -6.541 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.535 7.018 -4.927 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.011 8.275 -8.167 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.627 5.800 -3.914 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.897 7.057 -7.154 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.589 5.822 -5.026 1.00 0.00 H new ATOM 76 N TYR A 5 -3.410 5.420 -8.251 1.00 0.00 N ATOM 77 CA TYR A 5 -3.750 3.980 -8.043 1.00 0.00 C ATOM 78 C TYR A 5 -2.902 3.386 -6.905 1.00 0.00 C ATOM 79 O TYR A 5 -1.711 3.624 -6.831 1.00 0.00 O ATOM 80 CB TYR A 5 -3.405 3.303 -9.373 1.00 0.00 C ATOM 81 CG TYR A 5 -4.000 1.915 -9.411 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.489 0.908 -8.582 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.061 1.633 -10.279 1.00 0.00 C ATOM 84 CE1 TYR A 5 -4.041 -0.378 -8.621 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.613 0.348 -10.317 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.103 -0.658 -9.488 1.00 0.00 C ATOM 87 OH TYR A 5 -5.647 -1.925 -9.526 1.00 0.00 O ATOM 0 H TYR A 5 -2.413 5.623 -8.324 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.794 3.839 -7.764 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.789 3.896 -10.203 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.323 3.248 -9.494 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.669 1.124 -7.913 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.454 2.408 -10.920 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.647 -1.154 -7.982 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.433 0.132 -10.986 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.376 -1.949 -10.181 1.00 0.00 H new ATOM 97 N CYS A 6 -3.500 2.605 -6.026 1.00 0.00 N ATOM 98 CA CYS A 6 -2.713 1.995 -4.909 1.00 0.00 C ATOM 99 C CYS A 6 -2.711 0.464 -5.048 1.00 0.00 C ATOM 100 O CYS A 6 -3.656 -0.195 -4.656 1.00 0.00 O ATOM 101 CB CYS A 6 -3.434 2.416 -3.625 1.00 0.00 C ATOM 102 SG CYS A 6 -2.474 1.866 -2.191 1.00 0.00 S ATOM 0 H CYS A 6 -4.492 2.368 -6.038 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.673 2.322 -4.911 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.556 3.499 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.433 1.982 -3.596 1.00 0.00 H new ATOM 107 N ASP A 7 -1.661 -0.115 -5.605 1.00 0.00 N ATOM 108 CA ASP A 7 -1.626 -1.620 -5.765 1.00 0.00 C ATOM 109 C ASP A 7 -1.931 -2.320 -4.425 1.00 0.00 C ATOM 110 O ASP A 7 -2.577 -3.350 -4.400 1.00 0.00 O ATOM 111 CB ASP A 7 -0.209 -1.983 -6.242 1.00 0.00 C ATOM 112 CG ASP A 7 0.825 -1.472 -5.236 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.301 -0.364 -5.417 1.00 0.00 O ATOM 114 OD2 ASP A 7 1.123 -2.199 -4.302 1.00 0.00 O ATOM 0 H ASP A 7 -0.838 0.379 -5.951 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.380 -1.948 -6.481 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.119 -3.064 -6.353 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.023 -1.545 -7.223 1.00 0.00 H new ATOM 119 N TYR A 8 -1.485 -1.768 -3.312 1.00 0.00 N ATOM 120 CA TYR A 8 -1.781 -2.425 -1.986 1.00 0.00 C ATOM 121 C TYR A 8 -3.300 -2.436 -1.722 1.00 0.00 C ATOM 122 O TYR A 8 -3.812 -3.351 -1.103 1.00 0.00 O ATOM 123 CB TYR A 8 -1.070 -1.592 -0.907 1.00 0.00 C ATOM 124 CG TYR A 8 0.417 -1.584 -1.172 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.037 -0.422 -1.646 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.174 -2.738 -0.944 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.415 -0.414 -1.892 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.552 -2.731 -1.189 1.00 0.00 C ATOM 129 CZ TYR A 8 3.172 -1.569 -1.663 1.00 0.00 C ATOM 130 OH TYR A 8 4.531 -1.562 -1.904 1.00 0.00 O ATOM 0 H TYR A 8 -0.939 -0.908 -3.263 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.433 -3.458 -1.980 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.455 -0.572 -0.908 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.272 -2.008 0.080 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.452 0.469 -1.822 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.695 -3.634 -0.579 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.894 0.482 -2.258 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.137 -3.622 -1.012 1.00 0.00 H new ATOM 0 HH TYR A 8 4.905 -2.443 -1.692 1.00 0.00 H new ATOM 140 N CYS A 9 -4.026 -1.436 -2.185 1.00 0.00 N ATOM 141 CA CYS A 9 -5.511 -1.414 -1.949 1.00 0.00 C ATOM 142 C CYS A 9 -6.296 -1.959 -3.165 1.00 0.00 C ATOM 143 O CYS A 9 -7.489 -2.180 -3.067 1.00 0.00 O ATOM 144 CB CYS A 9 -5.866 0.060 -1.711 1.00 0.00 C ATOM 145 SG CYS A 9 -5.326 0.551 -0.057 1.00 0.00 S ATOM 0 H CYS A 9 -3.658 -0.643 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.777 -2.050 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.386 0.687 -2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.941 0.207 -1.813 1.00 0.00 H new ATOM 150 N ASP A 10 -5.664 -2.175 -4.311 1.00 0.00 N ATOM 151 CA ASP A 10 -6.410 -2.698 -5.504 1.00 0.00 C ATOM 152 C ASP A 10 -7.595 -1.775 -5.835 1.00 0.00 C ATOM 153 O ASP A 10 -8.672 -2.236 -6.166 1.00 0.00 O ATOM 154 CB ASP A 10 -6.906 -4.094 -5.109 1.00 0.00 C ATOM 155 CG ASP A 10 -7.455 -4.810 -6.344 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.705 -4.973 -7.293 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.616 -5.182 -6.321 1.00 0.00 O ATOM 0 H ASP A 10 -4.669 -2.010 -4.463 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.778 -2.738 -6.391 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.090 -4.671 -4.674 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.682 -4.014 -4.347 1.00 0.00 H new ATOM 162 N THR A 11 -7.406 -0.473 -5.750 1.00 0.00 N ATOM 163 CA THR A 11 -8.520 0.471 -6.061 1.00 0.00 C ATOM 164 C THR A 11 -7.973 1.705 -6.797 1.00 0.00 C ATOM 165 O THR A 11 -6.774 1.884 -6.899 1.00 0.00 O ATOM 166 CB THR A 11 -9.110 0.864 -4.700 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.179 1.778 -4.899 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.034 1.517 -3.828 1.00 0.00 C ATOM 0 H THR A 11 -6.528 -0.031 -5.479 1.00 0.00 H new ATOM 0 HA THR A 11 -9.274 0.023 -6.709 1.00 0.00 H new ATOM 0 HB THR A 11 -9.478 -0.030 -4.197 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.560 2.030 -4.032 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.464 1.792 -2.865 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.215 0.814 -3.673 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.656 2.410 -4.325 1.00 0.00 H new ATOM 176 N TYR A 12 -8.837 2.554 -7.313 1.00 0.00 N ATOM 177 CA TYR A 12 -8.349 3.764 -8.038 1.00 0.00 C ATOM 178 C TYR A 12 -8.802 5.041 -7.314 1.00 0.00 C ATOM 179 O TYR A 12 -9.979 5.235 -7.075 1.00 0.00 O ATOM 180 CB TYR A 12 -8.985 3.670 -9.426 1.00 0.00 C ATOM 181 CG TYR A 12 -8.217 4.519 -10.418 1.00 0.00 C ATOM 182 CD1 TYR A 12 -6.817 4.449 -10.480 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.910 5.371 -11.289 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.115 5.226 -11.407 1.00 0.00 C ATOM 185 CE2 TYR A 12 -8.205 6.149 -12.216 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.809 6.077 -12.276 1.00 0.00 C ATOM 187 OH TYR A 12 -6.115 6.844 -13.190 1.00 0.00 O ATOM 0 H TYR A 12 -9.851 2.457 -7.261 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.261 3.807 -8.090 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.996 2.632 -9.758 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.022 4.001 -9.381 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.280 3.794 -9.810 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.988 5.428 -11.245 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.037 5.170 -11.453 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.740 6.806 -12.886 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.735 7.189 -13.866 1.00 0.00 H new ATOM 197 N LEU A 13 -7.880 5.920 -6.968 1.00 0.00 N ATOM 198 CA LEU A 13 -8.287 7.186 -6.264 1.00 0.00 C ATOM 199 C LEU A 13 -8.802 8.206 -7.289 1.00 0.00 C ATOM 200 O LEU A 13 -8.683 8.000 -8.483 1.00 0.00 O ATOM 201 CB LEU A 13 -7.030 7.722 -5.559 1.00 0.00 C ATOM 202 CG LEU A 13 -6.749 6.890 -4.305 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.766 5.767 -4.643 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.144 7.788 -3.222 1.00 0.00 C ATOM 0 H LEU A 13 -6.880 5.817 -7.140 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.086 7.004 -5.545 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.176 7.679 -6.235 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.171 8.769 -5.289 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.681 6.458 -3.942 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.567 5.176 -3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.196 5.127 -5.413 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.833 6.197 -5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.944 7.196 -2.329 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.213 8.221 -3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.845 8.587 -2.978 1.00 0.00 H new ATOM 216 N THR A 14 -9.376 9.302 -6.840 1.00 0.00 N ATOM 217 CA THR A 14 -9.897 10.322 -7.814 1.00 0.00 C ATOM 218 C THR A 14 -8.878 11.460 -8.034 1.00 0.00 C ATOM 219 O THR A 14 -8.826 12.036 -9.105 1.00 0.00 O ATOM 220 CB THR A 14 -11.218 10.858 -7.219 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.840 11.712 -8.169 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.965 11.644 -5.925 1.00 0.00 C ATOM 0 H THR A 14 -9.505 9.533 -5.855 1.00 0.00 H new ATOM 0 HA THR A 14 -10.064 9.875 -8.794 1.00 0.00 H new ATOM 0 HB THR A 14 -11.862 10.010 -6.986 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.680 12.055 -7.799 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.913 12.009 -5.530 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.492 10.993 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.310 12.490 -6.135 1.00 0.00 H new ATOM 230 N HIS A 15 -8.069 11.793 -7.046 1.00 0.00 N ATOM 231 CA HIS A 15 -7.074 12.893 -7.237 1.00 0.00 C ATOM 232 C HIS A 15 -5.646 12.330 -7.193 1.00 0.00 C ATOM 233 O HIS A 15 -5.371 11.387 -6.475 1.00 0.00 O ATOM 234 CB HIS A 15 -7.304 13.857 -6.069 1.00 0.00 C ATOM 235 CG HIS A 15 -8.707 14.402 -6.128 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.661 14.581 -5.158 1.00 0.00 N flip ATOM 237 CD2 HIS A 15 -9.281 14.844 -7.310 1.00 0.00 C flip ATOM 238 CE1 HIS A 15 -10.810 15.125 -5.723 1.00 0.00 C flip ATOM 239 NE2 HIS A 15 -10.527 15.264 -7.022 1.00 0.00 N flip ATOM 0 H HIS A 15 -8.059 11.352 -6.126 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.194 13.389 -8.200 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.144 13.341 -5.122 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.584 14.674 -6.112 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.814 14.850 -8.284 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.731 15.380 -5.221 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.177 15.642 -7.711 1.00 0.00 H new ATOM 247 N ASP A 16 -4.730 12.898 -7.953 1.00 0.00 N ATOM 248 CA ASP A 16 -3.328 12.390 -7.942 1.00 0.00 C ATOM 249 C ASP A 16 -2.360 13.545 -7.639 1.00 0.00 C ATOM 250 O ASP A 16 -1.944 14.258 -8.533 1.00 0.00 O ATOM 251 CB ASP A 16 -3.099 11.843 -9.352 1.00 0.00 C ATOM 252 CG ASP A 16 -1.681 11.279 -9.463 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.267 10.584 -8.549 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.032 11.553 -10.461 1.00 0.00 O ATOM 0 H ASP A 16 -4.900 13.688 -8.575 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.161 11.627 -7.182 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.829 11.064 -9.573 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.245 12.634 -10.087 1.00 0.00 H new ATOM 259 N SER A 17 -2.004 13.743 -6.386 1.00 0.00 N ATOM 260 CA SER A 17 -1.074 14.859 -6.037 1.00 0.00 C ATOM 261 C SER A 17 -0.183 14.457 -4.847 1.00 0.00 C ATOM 262 O SER A 17 -0.310 13.362 -4.335 1.00 0.00 O ATOM 263 CB SER A 17 -1.996 16.027 -5.669 1.00 0.00 C ATOM 264 OG SER A 17 -2.089 16.139 -4.254 1.00 0.00 O ATOM 0 H SER A 17 -2.319 13.179 -5.597 1.00 0.00 H new ATOM 0 HA SER A 17 -0.398 15.117 -6.853 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.610 16.954 -6.092 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.986 15.870 -6.097 1.00 0.00 H new ATOM 0 HG SER A 17 -2.543 16.976 -4.021 1.00 0.00 H new ATOM 270 N PRO A 18 0.692 15.351 -4.436 1.00 0.00 N ATOM 271 CA PRO A 18 1.589 15.048 -3.293 1.00 0.00 C ATOM 272 C PRO A 18 0.806 15.039 -1.966 1.00 0.00 C ATOM 273 O PRO A 18 1.133 14.291 -1.064 1.00 0.00 O ATOM 274 CB PRO A 18 2.614 16.179 -3.323 1.00 0.00 C ATOM 275 CG PRO A 18 1.927 17.308 -4.020 1.00 0.00 C ATOM 276 CD PRO A 18 0.931 16.703 -4.974 1.00 0.00 C ATOM 0 HA PRO A 18 2.051 14.064 -3.368 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.917 16.464 -2.315 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.517 15.879 -3.854 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.426 17.956 -3.301 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.648 17.925 -4.557 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.010 17.285 -5.011 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.325 16.664 -5.990 1.00 0.00 H new ATOM 284 N SER A 19 -0.230 15.850 -1.835 1.00 0.00 N ATOM 285 CA SER A 19 -1.016 15.849 -0.552 1.00 0.00 C ATOM 286 C SER A 19 -2.098 14.756 -0.600 1.00 0.00 C ATOM 287 O SER A 19 -2.345 14.088 0.386 1.00 0.00 O ATOM 288 CB SER A 19 -1.662 17.237 -0.436 1.00 0.00 C ATOM 289 OG SER A 19 -1.771 17.590 0.937 1.00 0.00 O ATOM 0 H SER A 19 -0.558 16.500 -2.549 1.00 0.00 H new ATOM 0 HA SER A 19 -0.377 15.643 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.062 17.976 -0.967 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.647 17.232 -0.902 1.00 0.00 H new ATOM 0 HG SER A 19 -2.181 18.476 1.015 1.00 0.00 H new ATOM 295 N VAL A 20 -2.742 14.560 -1.736 1.00 0.00 N ATOM 296 CA VAL A 20 -3.802 13.490 -1.815 1.00 0.00 C ATOM 297 C VAL A 20 -3.158 12.110 -1.610 1.00 0.00 C ATOM 298 O VAL A 20 -3.647 11.307 -0.837 1.00 0.00 O ATOM 299 CB VAL A 20 -4.429 13.585 -3.218 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.526 12.524 -3.377 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.036 14.979 -3.410 1.00 0.00 C ATOM 0 H VAL A 20 -2.584 15.084 -2.597 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.561 13.625 -1.044 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.656 13.413 -3.967 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.963 12.599 -4.373 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.095 11.532 -3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.300 12.686 -2.627 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.481 15.049 -4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.804 15.148 -2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.255 15.733 -3.308 1.00 0.00 H new ATOM 311 N ARG A 21 -2.062 11.821 -2.290 1.00 0.00 N ATOM 312 CA ARG A 21 -1.403 10.475 -2.106 1.00 0.00 C ATOM 313 C ARG A 21 -1.042 10.273 -0.628 1.00 0.00 C ATOM 314 O ARG A 21 -1.417 9.282 -0.029 1.00 0.00 O ATOM 315 CB ARG A 21 -0.129 10.479 -2.967 1.00 0.00 C ATOM 316 CG ARG A 21 -0.509 10.335 -4.442 1.00 0.00 C ATOM 317 CD ARG A 21 0.750 10.062 -5.268 1.00 0.00 C ATOM 318 NE ARG A 21 0.513 10.749 -6.568 1.00 0.00 N ATOM 319 CZ ARG A 21 1.363 11.639 -7.001 1.00 0.00 C ATOM 320 NH1 ARG A 21 1.843 12.534 -6.182 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.733 11.634 -8.252 1.00 0.00 N ATOM 0 H ARG A 21 -1.603 12.446 -2.952 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.069 9.665 -2.405 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.425 11.405 -2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.527 9.662 -2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.223 9.521 -4.567 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.998 11.244 -4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.640 10.451 -4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.906 8.992 -5.409 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.314 10.524 -7.120 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.554 12.538 -5.204 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.508 13.230 -6.520 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.358 10.934 -8.892 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.398 12.330 -8.590 1.00 0.00 H new ATOM 335 N LYS A 22 -0.336 11.211 -0.022 1.00 0.00 N ATOM 336 CA LYS A 22 0.011 11.050 1.437 1.00 0.00 C ATOM 337 C LYS A 22 -1.288 10.956 2.251 1.00 0.00 C ATOM 338 O LYS A 22 -1.394 10.157 3.162 1.00 0.00 O ATOM 339 CB LYS A 22 0.818 12.292 1.851 1.00 0.00 C ATOM 340 CG LYS A 22 2.308 12.030 1.626 1.00 0.00 C ATOM 341 CD LYS A 22 3.130 12.905 2.574 1.00 0.00 C ATOM 342 CE LYS A 22 4.619 12.713 2.285 1.00 0.00 C ATOM 343 NZ LYS A 22 5.051 11.625 3.207 1.00 0.00 N ATOM 0 H LYS A 22 0.008 12.064 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 22 0.595 10.147 1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.498 13.157 1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.633 12.526 2.899 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.533 10.978 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.574 12.247 0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.857 13.953 2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.913 12.641 3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.787 12.438 1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.178 13.631 2.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.064 11.435 3.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.885 11.918 4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.506 10.762 3.006 1.00 0.00 H new ATOM 357 N THR A 23 -2.300 11.745 1.911 1.00 0.00 N ATOM 358 CA THR A 23 -3.606 11.652 2.664 1.00 0.00 C ATOM 359 C THR A 23 -4.091 10.192 2.617 1.00 0.00 C ATOM 360 O THR A 23 -4.498 9.635 3.619 1.00 0.00 O ATOM 361 CB THR A 23 -4.604 12.580 1.934 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.128 13.930 1.964 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.984 12.495 2.598 1.00 0.00 C ATOM 0 H THR A 23 -2.277 12.435 1.160 1.00 0.00 H new ATOM 0 HA THR A 23 -3.506 11.951 3.707 1.00 0.00 H new ATOM 0 HB THR A 23 -4.692 12.258 0.896 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.635 14.121 1.139 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.680 13.152 2.077 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.349 11.469 2.550 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.906 12.803 3.641 1.00 0.00 H new ATOM 371 N HIS A 24 -4.007 9.558 1.462 1.00 0.00 N ATOM 372 CA HIS A 24 -4.421 8.115 1.370 1.00 0.00 C ATOM 373 C HIS A 24 -3.510 7.275 2.288 1.00 0.00 C ATOM 374 O HIS A 24 -3.958 6.334 2.916 1.00 0.00 O ATOM 375 CB HIS A 24 -4.226 7.696 -0.102 1.00 0.00 C ATOM 376 CG HIS A 24 -4.561 6.234 -0.262 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.848 5.783 -0.506 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.780 5.110 -0.179 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.802 4.438 -0.554 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.561 3.977 -0.359 1.00 0.00 N ATOM 0 H HIS A 24 -3.674 9.972 0.591 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.455 7.966 1.680 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.864 8.298 -0.749 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.196 7.879 -0.409 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.678 6.363 -0.627 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.715 5.107 -0.000 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.662 3.808 -0.729 1.00 0.00 H new ATOM 388 N CYS A 25 -2.233 7.607 2.369 1.00 0.00 N ATOM 389 CA CYS A 25 -1.307 6.821 3.244 1.00 0.00 C ATOM 390 C CYS A 25 -1.114 7.535 4.593 1.00 0.00 C ATOM 391 O CYS A 25 0.001 7.703 5.052 1.00 0.00 O ATOM 392 CB CYS A 25 0.018 6.771 2.478 1.00 0.00 C ATOM 393 SG CYS A 25 1.008 5.376 3.069 1.00 0.00 S ATOM 0 H CYS A 25 -1.801 8.384 1.868 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.694 5.825 3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.172 6.669 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.565 7.703 2.617 1.00 0.00 H new ATOM 0 HG CYS A 25 2.131 5.334 2.416 1.00 0.00 H new ATOM 399 N SER A 26 -2.185 7.953 5.237 1.00 0.00 N ATOM 400 CA SER A 26 -2.042 8.647 6.552 1.00 0.00 C ATOM 401 C SER A 26 -2.676 7.805 7.669 1.00 0.00 C ATOM 402 O SER A 26 -3.292 8.339 8.573 1.00 0.00 O ATOM 403 CB SER A 26 -2.789 9.971 6.389 1.00 0.00 C ATOM 404 OG SER A 26 -2.097 10.991 7.097 1.00 0.00 O ATOM 0 H SER A 26 -3.144 7.842 4.907 1.00 0.00 H new ATOM 0 HA SER A 26 -0.998 8.801 6.824 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.864 10.232 5.333 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.807 9.876 6.767 1.00 0.00 H new ATOM 0 HG SER A 26 -2.573 11.842 6.993 1.00 0.00 H new ATOM 410 N GLY A 27 -2.537 6.494 7.620 1.00 0.00 N ATOM 411 CA GLY A 27 -3.139 5.640 8.683 1.00 0.00 C ATOM 412 C GLY A 27 -2.243 4.424 8.941 1.00 0.00 C ATOM 413 O GLY A 27 -1.899 3.702 8.023 1.00 0.00 O ATOM 0 H GLY A 27 -2.034 5.989 6.890 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.259 6.216 9.601 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.133 5.313 8.380 1.00 0.00 H new ATOM 417 N ARG A 28 -1.872 4.172 10.183 1.00 0.00 N ATOM 418 CA ARG A 28 -1.007 2.969 10.473 1.00 0.00 C ATOM 419 C ARG A 28 -1.662 1.687 9.906 1.00 0.00 C ATOM 420 O ARG A 28 -0.973 0.747 9.556 1.00 0.00 O ATOM 421 CB ARG A 28 -0.891 2.876 12.004 1.00 0.00 C ATOM 422 CG ARG A 28 -0.003 1.688 12.387 1.00 0.00 C ATOM 423 CD ARG A 28 0.492 1.862 13.824 1.00 0.00 C ATOM 424 NE ARG A 28 -0.511 1.150 14.663 1.00 0.00 N ATOM 425 CZ ARG A 28 -0.134 0.172 15.441 1.00 0.00 C ATOM 426 NH1 ARG A 28 0.685 -0.739 14.991 1.00 0.00 N ATOM 427 NH2 ARG A 28 -0.577 0.104 16.666 1.00 0.00 N ATOM 0 H ARG A 28 -2.125 4.735 10.995 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.026 3.067 10.008 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.470 3.799 12.403 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.880 2.759 12.446 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.563 0.757 12.294 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.845 1.619 11.705 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.488 1.438 13.953 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.557 2.916 14.095 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.492 1.426 14.630 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.030 -0.686 14.032 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.980 -1.504 15.598 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.218 0.815 17.017 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.282 -0.661 17.273 1.00 0.00 H new ATOM 441 N LYS A 29 -2.981 1.641 9.807 1.00 0.00 N ATOM 442 CA LYS A 29 -3.644 0.405 9.254 1.00 0.00 C ATOM 443 C LYS A 29 -3.140 0.116 7.829 1.00 0.00 C ATOM 444 O LYS A 29 -2.999 -1.031 7.449 1.00 0.00 O ATOM 445 CB LYS A 29 -5.156 0.684 9.228 1.00 0.00 C ATOM 446 CG LYS A 29 -5.922 -0.638 9.309 1.00 0.00 C ATOM 447 CD LYS A 29 -7.363 -0.369 9.743 1.00 0.00 C ATOM 448 CE LYS A 29 -7.451 -0.402 11.272 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.828 -0.890 11.566 1.00 0.00 N ATOM 0 H LYS A 29 -3.615 2.392 10.080 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.413 -0.464 9.870 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.432 1.328 10.063 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.423 1.215 8.314 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.910 -1.137 8.340 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.437 -1.308 10.018 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.691 0.601 9.370 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.029 -1.117 9.314 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.698 -1.065 11.697 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.283 0.587 11.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.966 -0.940 12.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.524 -0.235 11.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.957 -1.836 11.153 1.00 0.00 H new ATOM 463 N HIS A 30 -2.869 1.139 7.030 1.00 0.00 N ATOM 464 CA HIS A 30 -2.378 0.878 5.621 1.00 0.00 C ATOM 465 C HIS A 30 -1.179 -0.088 5.640 1.00 0.00 C ATOM 466 O HIS A 30 -1.088 -0.977 4.814 1.00 0.00 O ATOM 467 CB HIS A 30 -1.948 2.233 5.040 1.00 0.00 C ATOM 468 CG HIS A 30 -1.980 2.163 3.536 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.835 1.995 2.775 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.017 2.237 2.642 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.209 1.971 1.480 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.531 2.116 1.344 1.00 0.00 N ATOM 0 H HIS A 30 -2.964 2.122 7.285 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.163 0.421 5.018 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.614 3.021 5.393 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.945 2.486 5.382 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.117 1.906 3.130 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.056 2.369 2.906 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.524 1.850 0.654 1.00 0.00 H new ATOM 480 N LYS A 31 -0.267 0.064 6.582 1.00 0.00 N ATOM 481 CA LYS A 31 0.906 -0.880 6.635 1.00 0.00 C ATOM 482 C LYS A 31 0.388 -2.298 6.903 1.00 0.00 C ATOM 483 O LYS A 31 0.691 -3.220 6.169 1.00 0.00 O ATOM 484 CB LYS A 31 1.812 -0.413 7.785 1.00 0.00 C ATOM 485 CG LYS A 31 3.171 -1.108 7.679 1.00 0.00 C ATOM 486 CD LYS A 31 4.250 -0.223 8.308 1.00 0.00 C ATOM 487 CE LYS A 31 4.909 0.631 7.222 1.00 0.00 C ATOM 488 NZ LYS A 31 6.061 -0.182 6.743 1.00 0.00 N ATOM 0 H LYS A 31 -0.282 0.786 7.303 1.00 0.00 H new ATOM 0 HA LYS A 31 1.462 -0.886 5.698 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.941 0.669 7.744 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.348 -0.643 8.744 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.138 -2.073 8.184 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.410 -1.304 6.634 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.810 0.418 9.072 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.999 -0.841 8.803 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.213 0.846 6.411 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.240 1.590 7.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.565 0.337 5.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.710 -0.365 7.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.714 -1.086 6.364 1.00 0.00 H new ATOM 502 N GLU A 32 -0.417 -2.481 7.935 1.00 0.00 N ATOM 503 CA GLU A 32 -0.972 -3.855 8.208 1.00 0.00 C ATOM 504 C GLU A 32 -1.826 -4.294 7.007 1.00 0.00 C ATOM 505 O GLU A 32 -1.779 -5.437 6.594 1.00 0.00 O ATOM 506 CB GLU A 32 -1.844 -3.745 9.469 1.00 0.00 C ATOM 507 CG GLU A 32 -2.240 -5.144 9.942 1.00 0.00 C ATOM 508 CD GLU A 32 -2.655 -5.090 11.413 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.868 -5.511 12.244 1.00 0.00 O ATOM 510 OE2 GLU A 32 -3.751 -4.627 11.682 1.00 0.00 O ATOM 0 H GLU A 32 -0.708 -1.753 8.587 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.179 -4.588 8.357 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.299 -3.225 10.256 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.736 -3.156 9.256 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.062 -5.525 9.336 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.404 -5.832 9.814 1.00 0.00 H new ATOM 517 N ASN A 33 -2.597 -3.387 6.430 1.00 0.00 N ATOM 518 CA ASN A 33 -3.438 -3.765 5.235 1.00 0.00 C ATOM 519 C ASN A 33 -2.543 -4.346 4.125 1.00 0.00 C ATOM 520 O ASN A 33 -2.919 -5.290 3.457 1.00 0.00 O ATOM 521 CB ASN A 33 -4.113 -2.471 4.746 1.00 0.00 C ATOM 522 CG ASN A 33 -5.346 -2.179 5.611 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.925 -3.082 6.180 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.778 -0.948 5.738 1.00 0.00 N ATOM 0 H ASN A 33 -2.679 -2.416 6.730 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.179 -4.521 5.496 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.411 -1.639 4.801 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.405 -2.573 3.701 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.597 -0.752 6.313 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.295 -0.186 5.262 1.00 0.00 H new ATOM 531 N VAL A 34 -1.355 -3.798 3.927 1.00 0.00 N ATOM 532 CA VAL A 34 -0.448 -4.351 2.855 1.00 0.00 C ATOM 533 C VAL A 34 -0.162 -5.838 3.133 1.00 0.00 C ATOM 534 O VAL A 34 -0.119 -6.639 2.218 1.00 0.00 O ATOM 535 CB VAL A 34 0.849 -3.515 2.906 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.911 -4.105 1.960 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.523 -2.080 2.481 1.00 0.00 C ATOM 0 H VAL A 34 -0.981 -3.007 4.451 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.903 -4.289 1.866 1.00 0.00 H new ATOM 0 HB VAL A 34 1.247 -3.528 3.921 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.818 -3.502 2.010 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.138 -5.128 2.261 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.530 -4.103 0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.430 -1.476 2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.123 -2.083 1.467 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.217 -1.658 3.161 1.00 0.00 H new ATOM 547 N LYS A 35 0.021 -6.222 4.385 1.00 0.00 N ATOM 548 CA LYS A 35 0.287 -7.678 4.685 1.00 0.00 C ATOM 549 C LYS A 35 -0.868 -8.527 4.137 1.00 0.00 C ATOM 550 O LYS A 35 -0.646 -9.540 3.500 1.00 0.00 O ATOM 551 CB LYS A 35 0.369 -7.814 6.213 1.00 0.00 C ATOM 552 CG LYS A 35 1.644 -7.136 6.718 1.00 0.00 C ATOM 553 CD LYS A 35 2.070 -7.772 8.043 1.00 0.00 C ATOM 554 CE LYS A 35 1.127 -7.314 9.160 1.00 0.00 C ATOM 555 NZ LYS A 35 0.177 -8.445 9.346 1.00 0.00 N ATOM 0 H LYS A 35 -0.001 -5.604 5.197 1.00 0.00 H new ATOM 0 HA LYS A 35 1.213 -8.019 4.221 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.506 -7.358 6.677 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.368 -8.867 6.496 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.440 -7.239 5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.472 -6.068 6.854 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.050 -8.859 7.959 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.096 -7.489 8.280 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.675 -7.103 10.078 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.603 -6.399 8.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.795 -8.113 9.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.403 -9.203 8.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.258 -8.810 10.316 1.00 0.00 H new ATOM 569 N ASP A 36 -2.100 -8.110 4.355 1.00 0.00 N ATOM 570 CA ASP A 36 -3.262 -8.899 3.811 1.00 0.00 C ATOM 571 C ASP A 36 -3.126 -9.055 2.283 1.00 0.00 C ATOM 572 O ASP A 36 -3.546 -10.052 1.726 1.00 0.00 O ATOM 573 CB ASP A 36 -4.536 -8.107 4.148 1.00 0.00 C ATOM 574 CG ASP A 36 -5.766 -8.900 3.702 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.410 -8.474 2.758 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.041 -9.920 4.312 1.00 0.00 O ATOM 0 H ASP A 36 -2.349 -7.270 4.878 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.295 -9.897 4.248 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.584 -7.914 5.220 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.516 -7.137 3.651 1.00 0.00 H new ATOM 581 N TYR A 37 -2.541 -8.084 1.595 1.00 0.00 N ATOM 582 CA TYR A 37 -2.394 -8.222 0.103 1.00 0.00 C ATOM 583 C TYR A 37 -1.475 -9.410 -0.221 1.00 0.00 C ATOM 584 O TYR A 37 -1.843 -10.288 -0.980 1.00 0.00 O ATOM 585 CB TYR A 37 -1.771 -6.910 -0.406 1.00 0.00 C ATOM 586 CG TYR A 37 -1.657 -6.954 -1.912 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.412 -6.760 -2.525 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.793 -7.190 -2.695 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.306 -6.801 -3.920 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.686 -7.231 -4.090 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.442 -7.037 -4.703 1.00 0.00 C ATOM 592 OH TYR A 37 -1.336 -7.079 -6.078 1.00 0.00 O ATOM 0 H TYR A 37 -2.169 -7.223 1.995 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.357 -8.404 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.385 -6.062 -0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.787 -6.766 0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.465 -6.579 -1.921 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.752 -7.341 -2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.653 -6.650 -4.393 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.563 -7.412 -4.694 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.218 -7.254 -6.469 1.00 0.00 H new ATOM 602 N TYR A 38 -0.285 -9.455 0.348 1.00 0.00 N ATOM 603 CA TYR A 38 0.633 -10.607 0.058 1.00 0.00 C ATOM 604 C TYR A 38 0.598 -11.660 1.187 1.00 0.00 C ATOM 605 O TYR A 38 1.560 -12.373 1.392 1.00 0.00 O ATOM 606 CB TYR A 38 2.048 -10.012 -0.127 1.00 0.00 C ATOM 607 CG TYR A 38 2.576 -9.391 1.154 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.223 -10.186 2.111 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.438 -8.013 1.373 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.725 -9.605 3.282 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.938 -7.435 2.543 1.00 0.00 C ATOM 612 CZ TYR A 38 3.581 -8.230 3.498 1.00 0.00 C ATOM 613 OH TYR A 38 4.076 -7.657 4.653 1.00 0.00 O ATOM 0 H TYR A 38 0.083 -8.754 0.991 1.00 0.00 H new ATOM 0 HA TYR A 38 0.318 -11.134 -0.843 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.730 -10.795 -0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.024 -9.257 -0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.334 -11.247 1.945 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.944 -7.397 0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.223 -10.218 4.018 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.828 -6.374 2.710 1.00 0.00 H new ATOM 0 HH TYR A 38 3.893 -6.694 4.645 1.00 0.00 H new ATOM 623 N GLN A 39 -0.505 -11.789 1.911 1.00 0.00 N ATOM 624 CA GLN A 39 -0.558 -12.827 3.012 1.00 0.00 C ATOM 625 C GLN A 39 -0.249 -14.220 2.439 1.00 0.00 C ATOM 626 O GLN A 39 0.456 -15.003 3.047 1.00 0.00 O ATOM 627 CB GLN A 39 -1.987 -12.809 3.595 1.00 0.00 C ATOM 628 CG GLN A 39 -1.991 -12.057 4.929 1.00 0.00 C ATOM 629 CD GLN A 39 -3.389 -12.138 5.557 1.00 0.00 C ATOM 630 OE1 GLN A 39 -4.379 -12.121 4.854 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.517 -12.224 6.859 1.00 0.00 N ATOM 0 H GLN A 39 -1.352 -11.234 1.791 1.00 0.00 H new ATOM 0 HA GLN A 39 0.179 -12.604 3.783 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.670 -12.329 2.894 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.344 -13.829 3.740 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.252 -12.488 5.604 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.711 -11.015 4.772 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.688 -12.239 7.453 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.446 -12.276 7.278 1.00 0.00 H new ATOM 640 N LYS A 40 -0.771 -14.535 1.273 1.00 0.00 N ATOM 641 CA LYS A 40 -0.503 -15.874 0.663 1.00 0.00 C ATOM 642 C LYS A 40 0.035 -15.734 -0.774 1.00 0.00 C ATOM 643 O LYS A 40 -0.168 -16.607 -1.596 1.00 0.00 O ATOM 644 CB LYS A 40 -1.862 -16.553 0.637 1.00 0.00 C ATOM 645 CG LYS A 40 -2.088 -17.308 1.948 1.00 0.00 C ATOM 646 CD LYS A 40 -3.091 -18.440 1.721 1.00 0.00 C ATOM 647 CE LYS A 40 -4.509 -17.925 1.976 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.405 -18.973 1.412 1.00 0.00 N ATOM 0 H LYS A 40 -1.370 -13.921 0.721 1.00 0.00 H new ATOM 0 HA LYS A 40 0.247 -16.432 1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.647 -15.811 0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.918 -17.243 -0.205 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.144 -17.712 2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.460 -16.626 2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.007 -18.815 0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.871 -19.274 2.387 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.691 -17.781 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.673 -16.963 1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.397 -18.692 1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.213 -19.084 0.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.231 -19.876 1.897 1.00 0.00 H new ATOM 662 N TRP A 41 0.713 -14.649 -1.092 1.00 0.00 N ATOM 663 CA TRP A 41 1.250 -14.476 -2.495 1.00 0.00 C ATOM 664 C TRP A 41 2.077 -15.705 -2.920 1.00 0.00 C ATOM 665 O TRP A 41 2.043 -16.103 -4.069 1.00 0.00 O ATOM 666 CB TRP A 41 2.141 -13.219 -2.473 1.00 0.00 C ATOM 667 CG TRP A 41 2.573 -12.850 -3.864 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.852 -13.049 -4.997 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.813 -12.208 -4.283 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.574 -12.578 -6.077 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.788 -12.050 -5.689 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.947 -11.756 -3.584 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.851 -11.462 -6.377 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.018 -11.165 -4.273 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.970 -11.018 -5.667 1.00 0.00 C ATOM 0 H TRP A 41 0.918 -13.882 -0.451 1.00 0.00 H new ATOM 0 HA TRP A 41 0.434 -14.373 -3.210 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.596 -12.389 -2.024 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.017 -13.399 -1.850 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.873 -13.502 -5.046 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.249 -12.616 -7.043 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.994 -11.864 -2.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.809 -11.351 -7.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.884 -10.822 -3.726 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.797 -10.562 -6.191 1.00 0.00 H new ATOM 686 N MET A 42 2.816 -16.310 -2.010 1.00 0.00 N ATOM 687 CA MET A 42 3.630 -17.507 -2.386 1.00 0.00 C ATOM 688 C MET A 42 3.543 -18.581 -1.288 1.00 0.00 C ATOM 689 O MET A 42 2.978 -19.637 -1.500 1.00 0.00 O ATOM 690 CB MET A 42 5.066 -16.988 -2.526 1.00 0.00 C ATOM 691 CG MET A 42 5.455 -16.939 -4.007 1.00 0.00 C ATOM 692 SD MET A 42 6.571 -15.544 -4.300 1.00 0.00 S ATOM 693 CE MET A 42 5.416 -14.530 -5.254 1.00 0.00 C ATOM 0 H MET A 42 2.887 -16.025 -1.033 1.00 0.00 H new ATOM 0 HA MET A 42 3.276 -17.971 -3.307 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.148 -15.994 -2.085 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.752 -17.636 -1.981 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.939 -17.872 -4.297 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.562 -16.839 -4.624 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.795 -13.510 -5.318 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.313 -14.943 -6.258 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.443 -14.526 -4.762 1.00 0.00 H new ATOM 703 N GLU A 43 4.099 -18.328 -0.117 1.00 0.00 N ATOM 704 CA GLU A 43 4.038 -19.355 0.978 1.00 0.00 C ATOM 705 C GLU A 43 4.543 -18.774 2.314 1.00 0.00 C ATOM 706 O GLU A 43 3.869 -18.864 3.323 1.00 0.00 O ATOM 707 CB GLU A 43 4.957 -20.488 0.515 1.00 0.00 C ATOM 708 CG GLU A 43 4.605 -21.773 1.267 1.00 0.00 C ATOM 709 CD GLU A 43 4.942 -22.984 0.396 1.00 0.00 C ATOM 710 OE1 GLU A 43 6.104 -23.355 0.357 1.00 0.00 O ATOM 711 OE2 GLU A 43 4.034 -23.521 -0.217 1.00 0.00 O ATOM 0 H GLU A 43 4.586 -17.464 0.123 1.00 0.00 H new ATOM 0 HA GLU A 43 3.016 -19.693 1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.849 -20.642 -0.559 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.998 -20.222 0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.159 -21.821 2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.545 -21.779 1.522 1.00 0.00 H new ATOM 718 N GLU A 44 5.720 -18.180 2.329 1.00 0.00 N ATOM 719 CA GLU A 44 6.248 -17.600 3.612 1.00 0.00 C ATOM 720 C GLU A 44 5.862 -16.114 3.709 1.00 0.00 C ATOM 721 O GLU A 44 5.058 -15.634 2.932 1.00 0.00 O ATOM 722 CB GLU A 44 7.776 -17.765 3.558 1.00 0.00 C ATOM 723 CG GLU A 44 8.129 -19.244 3.368 1.00 0.00 C ATOM 724 CD GLU A 44 9.524 -19.514 3.936 1.00 0.00 C ATOM 725 OE1 GLU A 44 10.481 -19.020 3.361 1.00 0.00 O ATOM 726 OE2 GLU A 44 9.611 -20.209 4.934 1.00 0.00 O ATOM 0 H GLU A 44 6.330 -18.073 1.519 1.00 0.00 H new ATOM 0 HA GLU A 44 5.833 -18.101 4.486 1.00 0.00 H new ATOM 0 HB2 GLU A 44 8.186 -17.175 2.739 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.225 -17.389 4.477 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.393 -19.872 3.870 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.100 -19.503 2.310 1.00 0.00 H new ATOM 733 N GLN A 45 6.422 -15.379 4.650 1.00 0.00 N ATOM 734 CA GLN A 45 6.066 -13.925 4.771 1.00 0.00 C ATOM 735 C GLN A 45 7.095 -13.062 4.026 1.00 0.00 C ATOM 736 O GLN A 45 8.270 -13.376 4.004 1.00 0.00 O ATOM 737 CB GLN A 45 6.083 -13.606 6.272 1.00 0.00 C ATOM 738 CG GLN A 45 4.977 -14.395 6.975 1.00 0.00 C ATOM 739 CD GLN A 45 3.644 -13.653 6.825 1.00 0.00 C ATOM 740 OE1 GLN A 45 3.601 -12.443 6.929 1.00 0.00 O ATOM 741 NE2 GLN A 45 2.544 -14.324 6.584 1.00 0.00 N ATOM 0 H GLN A 45 7.101 -15.720 5.330 1.00 0.00 H new ATOM 0 HA GLN A 45 5.090 -13.714 4.333 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.053 -13.862 6.698 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.938 -12.537 6.429 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.899 -15.394 6.546 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.219 -14.519 8.030 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.575 -15.340 6.496 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.657 -13.830 6.485 1.00 0.00 H new ATOM 750 N ALA A 46 6.666 -11.976 3.413 1.00 0.00 N ATOM 751 CA ALA A 46 7.624 -11.104 2.673 1.00 0.00 C ATOM 752 C ALA A 46 7.558 -9.665 3.207 1.00 0.00 C ATOM 753 O ALA A 46 6.863 -8.832 2.656 1.00 0.00 O ATOM 754 CB ALA A 46 7.157 -11.155 1.217 1.00 0.00 C ATOM 0 H ALA A 46 5.695 -11.663 3.398 1.00 0.00 H new ATOM 0 HA ALA A 46 8.656 -11.436 2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.812 -10.537 0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.190 -12.184 0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.136 -10.780 1.149 1.00 0.00 H new ATOM 760 N GLN A 47 8.277 -9.359 4.270 1.00 0.00 N ATOM 761 CA GLN A 47 8.244 -7.962 4.811 1.00 0.00 C ATOM 762 C GLN A 47 9.545 -7.216 4.464 1.00 0.00 C ATOM 763 O GLN A 47 10.010 -6.392 5.228 1.00 0.00 O ATOM 764 CB GLN A 47 8.096 -8.109 6.328 1.00 0.00 C ATOM 765 CG GLN A 47 7.165 -7.014 6.855 1.00 0.00 C ATOM 766 CD GLN A 47 6.766 -7.332 8.302 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.396 -6.861 9.229 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.743 -8.115 8.543 1.00 0.00 N ATOM 0 H GLN A 47 8.876 -10.010 4.777 1.00 0.00 H new ATOM 0 HA GLN A 47 7.425 -7.384 4.382 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.694 -9.092 6.572 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.071 -8.035 6.809 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.663 -6.046 6.809 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.276 -6.946 6.228 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.211 -8.512 7.769 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.478 -8.327 9.505 1.00 0.00 H new ATOM 777 N SER A 48 10.130 -7.484 3.311 1.00 0.00 N ATOM 778 CA SER A 48 11.387 -6.773 2.921 1.00 0.00 C ATOM 779 C SER A 48 11.101 -5.856 1.720 1.00 0.00 C ATOM 780 O SER A 48 11.351 -4.666 1.774 1.00 0.00 O ATOM 781 CB SER A 48 12.374 -7.876 2.534 1.00 0.00 C ATOM 782 OG SER A 48 11.855 -8.605 1.430 1.00 0.00 O ATOM 0 H SER A 48 9.788 -8.162 2.630 1.00 0.00 H new ATOM 0 HA SER A 48 11.783 -6.150 3.723 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.340 -7.441 2.276 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.541 -8.544 3.379 1.00 0.00 H new ATOM 0 HG SER A 48 12.486 -9.311 1.179 1.00 0.00 H new ATOM 788 N LEU A 49 10.566 -6.396 0.641 1.00 0.00 N ATOM 789 CA LEU A 49 10.253 -5.530 -0.553 1.00 0.00 C ATOM 790 C LEU A 49 9.246 -4.414 -0.192 1.00 0.00 C ATOM 791 O LEU A 49 9.179 -3.410 -0.877 1.00 0.00 O ATOM 792 CB LEU A 49 9.664 -6.456 -1.639 1.00 0.00 C ATOM 793 CG LEU A 49 8.374 -7.127 -1.129 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.248 -6.930 -2.148 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.616 -8.631 -0.924 1.00 0.00 C ATOM 0 H LEU A 49 10.335 -7.384 0.536 1.00 0.00 H new ATOM 0 HA LEU A 49 11.157 -5.034 -0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.451 -5.881 -2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.394 -7.218 -1.912 1.00 0.00 H new ATOM 0 HG LEU A 49 8.089 -6.672 -0.181 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.339 -7.407 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.068 -5.864 -2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.535 -7.379 -3.099 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.701 -9.101 -0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.908 -9.085 -1.871 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.411 -8.775 -0.192 1.00 0.00 H new ATOM 807 N ILE A 50 8.465 -4.560 0.868 1.00 0.00 N ATOM 808 CA ILE A 50 7.488 -3.468 1.227 1.00 0.00 C ATOM 809 C ILE A 50 8.261 -2.231 1.714 1.00 0.00 C ATOM 810 O ILE A 50 8.004 -1.125 1.275 1.00 0.00 O ATOM 811 CB ILE A 50 6.596 -4.027 2.357 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.813 -5.250 1.849 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.613 -2.949 2.834 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.905 -4.854 0.679 1.00 0.00 C ATOM 0 H ILE A 50 8.462 -5.371 1.487 1.00 0.00 H new ATOM 0 HA ILE A 50 6.883 -3.171 0.371 1.00 0.00 H new ATOM 0 HB ILE A 50 7.231 -4.326 3.191 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.507 -6.028 1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.214 -5.668 2.658 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.989 -3.353 3.631 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.169 -2.090 3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.982 -2.638 2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.358 -5.730 0.331 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.199 -4.092 1.008 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.512 -4.458 -0.135 1.00 0.00 H new ATOM 826 N ASP A 51 9.206 -2.404 2.618 1.00 0.00 N ATOM 827 CA ASP A 51 9.986 -1.215 3.123 1.00 0.00 C ATOM 828 C ASP A 51 10.699 -0.512 1.954 1.00 0.00 C ATOM 829 O ASP A 51 10.766 0.702 1.910 1.00 0.00 O ATOM 830 CB ASP A 51 11.022 -1.757 4.121 1.00 0.00 C ATOM 831 CG ASP A 51 10.329 -2.092 5.444 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.357 -2.828 5.410 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.783 -1.607 6.467 1.00 0.00 O ATOM 0 H ASP A 51 9.469 -3.302 3.023 1.00 0.00 H new ATOM 0 HA ASP A 51 9.326 -0.488 3.596 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.503 -2.647 3.715 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.806 -1.018 4.286 1.00 0.00 H new ATOM 838 N LYS A 52 11.233 -1.261 1.008 1.00 0.00 N ATOM 839 CA LYS A 52 11.944 -0.606 -0.154 1.00 0.00 C ATOM 840 C LYS A 52 11.010 0.383 -0.877 1.00 0.00 C ATOM 841 O LYS A 52 11.447 1.424 -1.330 1.00 0.00 O ATOM 842 CB LYS A 52 12.355 -1.734 -1.113 1.00 0.00 C ATOM 843 CG LYS A 52 13.575 -2.465 -0.548 1.00 0.00 C ATOM 844 CD LYS A 52 14.844 -1.678 -0.884 1.00 0.00 C ATOM 845 CE LYS A 52 15.323 -2.056 -2.286 1.00 0.00 C ATOM 846 NZ LYS A 52 16.724 -1.554 -2.360 1.00 0.00 N ATOM 0 H LYS A 52 11.210 -2.281 0.987 1.00 0.00 H new ATOM 0 HA LYS A 52 12.810 -0.043 0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.529 -2.432 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.587 -1.324 -2.096 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.478 -2.575 0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.636 -3.470 -0.966 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.645 -0.608 -0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.622 -1.893 -0.152 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.281 -3.134 -2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.698 -1.599 -3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.123 -1.776 -3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.732 -0.524 -2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 17.296 -2.011 -1.622 1.00 0.00 H new ATOM 860 N THR A 53 9.733 0.074 -0.990 1.00 0.00 N ATOM 861 CA THR A 53 8.797 1.020 -1.690 1.00 0.00 C ATOM 862 C THR A 53 8.161 1.989 -0.681 1.00 0.00 C ATOM 863 O THR A 53 8.113 3.183 -0.914 1.00 0.00 O ATOM 864 CB THR A 53 7.718 0.148 -2.348 1.00 0.00 C ATOM 865 OG1 THR A 53 8.337 -0.813 -3.193 1.00 0.00 O ATOM 866 CG2 THR A 53 6.780 1.029 -3.174 1.00 0.00 C ATOM 0 H THR A 53 9.304 -0.780 -0.633 1.00 0.00 H new ATOM 0 HA THR A 53 9.324 1.624 -2.429 1.00 0.00 H new ATOM 0 HB THR A 53 7.144 -0.364 -1.576 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.649 -1.371 -3.612 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.015 0.409 -3.640 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.305 1.764 -2.524 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.351 1.543 -3.947 1.00 0.00 H new ATOM 874 N THR A 54 7.668 1.492 0.436 1.00 0.00 N ATOM 875 CA THR A 54 7.031 2.416 1.448 1.00 0.00 C ATOM 876 C THR A 54 8.030 3.496 1.899 1.00 0.00 C ATOM 877 O THR A 54 7.651 4.630 2.125 1.00 0.00 O ATOM 878 CB THR A 54 6.619 1.546 2.647 1.00 0.00 C ATOM 879 OG1 THR A 54 7.752 0.838 3.127 1.00 0.00 O ATOM 880 CG2 THR A 54 5.539 0.553 2.212 1.00 0.00 C ATOM 0 H THR A 54 7.677 0.504 0.691 1.00 0.00 H new ATOM 0 HA THR A 54 6.170 2.926 1.016 1.00 0.00 H new ATOM 0 HB THR A 54 6.225 2.182 3.440 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.879 0.025 2.595 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.248 -0.063 3.062 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.670 1.099 1.844 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.929 -0.085 1.419 1.00 0.00 H new ATOM 888 N ALA A 55 9.301 3.164 2.029 1.00 0.00 N ATOM 889 CA ALA A 55 10.300 4.205 2.464 1.00 0.00 C ATOM 890 C ALA A 55 10.715 5.067 1.262 1.00 0.00 C ATOM 891 O ALA A 55 10.838 6.273 1.378 1.00 0.00 O ATOM 892 CB ALA A 55 11.512 3.444 3.021 1.00 0.00 C ATOM 0 H ALA A 55 9.684 2.235 1.856 1.00 0.00 H new ATOM 0 HA ALA A 55 9.878 4.870 3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.268 4.156 3.351 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.199 2.829 3.865 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.930 2.806 2.243 1.00 0.00 H new ATOM 898 N ALA A 56 10.922 4.467 0.106 1.00 0.00 N ATOM 899 CA ALA A 56 11.317 5.276 -1.098 1.00 0.00 C ATOM 900 C ALA A 56 10.085 5.589 -1.964 1.00 0.00 C ATOM 901 O ALA A 56 10.102 5.392 -3.166 1.00 0.00 O ATOM 902 CB ALA A 56 12.304 4.409 -1.877 1.00 0.00 C ATOM 0 H ALA A 56 10.835 3.463 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 56 11.758 6.230 -0.810 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.631 4.943 -2.769 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.167 4.187 -1.250 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.819 3.478 -2.169 1.00 0.00 H new ATOM 908 N PHE A 57 9.018 6.072 -1.370 1.00 0.00 N ATOM 909 CA PHE A 57 7.791 6.394 -2.176 1.00 0.00 C ATOM 910 C PHE A 57 7.812 7.867 -2.615 1.00 0.00 C ATOM 911 O PHE A 57 7.775 8.162 -3.794 1.00 0.00 O ATOM 912 CB PHE A 57 6.593 6.124 -1.254 1.00 0.00 C ATOM 913 CG PHE A 57 5.309 6.306 -2.026 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.603 7.511 -1.936 1.00 0.00 C ATOM 915 CD2 PHE A 57 4.826 5.269 -2.834 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.412 7.679 -2.652 1.00 0.00 C ATOM 917 CE2 PHE A 57 3.636 5.438 -3.551 1.00 0.00 C ATOM 918 CZ PHE A 57 2.929 6.643 -3.459 1.00 0.00 C ATOM 0 H PHE A 57 8.942 6.257 -0.370 1.00 0.00 H new ATOM 0 HA PHE A 57 7.738 5.790 -3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.649 5.111 -0.855 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.616 6.804 -0.402 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.977 8.311 -1.314 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.371 4.340 -2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.866 8.608 -2.582 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.263 4.639 -4.175 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.010 6.773 -4.011 1.00 0.00 H new ATOM 928 N GLN A 58 7.868 8.796 -1.680 1.00 0.00 N ATOM 929 CA GLN A 58 7.888 10.240 -2.062 1.00 0.00 C ATOM 930 C GLN A 58 9.164 10.916 -1.535 1.00 0.00 C ATOM 931 O GLN A 58 9.938 11.460 -2.300 1.00 0.00 O ATOM 932 CB GLN A 58 6.650 10.844 -1.399 1.00 0.00 C ATOM 933 CG GLN A 58 6.082 11.952 -2.288 1.00 0.00 C ATOM 934 CD GLN A 58 4.584 12.117 -2.008 1.00 0.00 C ATOM 935 OE1 GLN A 58 4.205 12.609 -0.963 1.00 0.00 O ATOM 936 NE2 GLN A 58 3.704 11.724 -2.897 1.00 0.00 N ATOM 0 H GLN A 58 7.900 8.612 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 58 7.881 10.378 -3.143 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.898 10.072 -1.238 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.909 11.246 -0.420 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.604 12.890 -2.096 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.241 11.707 -3.338 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.016 11.311 -3.776 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.707 11.832 -2.710 1.00 0.00 H new ATOM 945 N GLN A 59 9.393 10.888 -0.237 1.00 0.00 N ATOM 946 CA GLN A 59 10.620 11.531 0.320 1.00 0.00 C ATOM 947 C GLN A 59 11.519 10.475 0.985 1.00 0.00 C ATOM 948 O GLN A 59 11.689 10.471 2.190 1.00 0.00 O ATOM 949 CB GLN A 59 10.105 12.534 1.355 1.00 0.00 C ATOM 950 CG GLN A 59 9.913 13.900 0.692 1.00 0.00 C ATOM 951 CD GLN A 59 11.227 14.689 0.755 1.00 0.00 C ATOM 952 OE1 GLN A 59 11.846 14.932 -0.262 1.00 0.00 O ATOM 953 NE2 GLN A 59 11.685 15.105 1.910 1.00 0.00 N ATOM 0 H GLN A 59 8.783 10.448 0.452 1.00 0.00 H new ATOM 0 HA GLN A 59 11.221 12.015 -0.450 1.00 0.00 H new ATOM 0 HB2 GLN A 59 9.161 12.186 1.776 1.00 0.00 H new ATOM 0 HB3 GLN A 59 10.811 12.615 2.181 1.00 0.00 H new ATOM 0 HG2 GLN A 59 9.603 13.772 -0.345 1.00 0.00 H new ATOM 0 HG3 GLN A 59 9.120 14.453 1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 59 11.168 14.903 2.766 1.00 0.00 H new ATOM 0 HE22 GLN A 59 12.558 15.631 1.953 1.00 0.00 H new ATOM 962 N GLY A 60 12.099 9.580 0.210 1.00 0.00 N ATOM 963 CA GLY A 60 12.982 8.535 0.808 1.00 0.00 C ATOM 964 C GLY A 60 14.350 9.148 1.138 1.00 0.00 C ATOM 965 O GLY A 60 14.920 8.870 2.176 1.00 0.00 O ATOM 0 H GLY A 60 11.996 9.533 -0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.525 8.131 1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.102 7.704 0.113 1.00 0.00 H new ATOM 969 N LYS A 61 14.885 9.982 0.268 1.00 0.00 N ATOM 970 CA LYS A 61 16.214 10.604 0.546 1.00 0.00 C ATOM 971 C LYS A 61 16.164 12.107 0.257 1.00 0.00 C ATOM 972 O LYS A 61 16.315 12.875 1.193 1.00 0.00 O ATOM 973 CB LYS A 61 17.185 9.906 -0.407 1.00 0.00 C ATOM 974 CG LYS A 61 18.622 10.218 0.010 1.00 0.00 C ATOM 975 CD LYS A 61 19.511 10.290 -1.233 1.00 0.00 C ATOM 976 CE LYS A 61 20.008 8.887 -1.588 1.00 0.00 C ATOM 977 NZ LYS A 61 20.871 9.078 -2.787 1.00 0.00 N ATOM 978 OXT LYS A 61 15.973 12.463 -0.895 1.00 0.00 O ATOM 0 H LYS A 61 14.456 10.254 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 61 16.514 10.491 1.588 1.00 0.00 H new ATOM 0 HB2 LYS A 61 17.016 8.829 -0.391 1.00 0.00 H new ATOM 0 HB3 LYS A 61 17.011 10.241 -1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 61 18.658 11.164 0.551 1.00 0.00 H new ATOM 0 HG3 LYS A 61 18.990 9.449 0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 61 18.952 10.712 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 61 20.358 10.952 -1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 61 20.569 8.446 -0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 61 19.176 8.216 -1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 21.250 8.159 -3.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 20.308 9.493 -3.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 21.658 9.716 -2.551 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.711 2.171 -0.275 1.00 0.00 ZN