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+ -159:sc= -0.0715 (180deg=-0.795) 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= -0.0458 USER MOD Single : A 12 TYR OH : rot 180:sc=-0.00529 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.324 USER MOD Single : A 15 HIS : no HD1:sc= -2.02! X(o=-2!,f=-1.8) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0204 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 88:sc= 0.847 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 K(o=0,f=-1.5) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -127:sc= 0.134 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -129:sc= -4.66! (180deg=-7.88!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.083) 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 84:sc= 0.296 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.29 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.440 14.476 -16.618 1.00 0.00 N ATOM 2 CA MET A 1 -7.929 13.933 -15.316 1.00 0.00 C ATOM 3 C MET A 1 -6.975 12.841 -14.805 1.00 0.00 C ATOM 4 O MET A 1 -7.207 11.670 -15.036 1.00 0.00 O ATOM 5 CB MET A 1 -9.304 13.343 -15.626 1.00 0.00 C ATOM 6 CG MET A 1 -10.241 14.457 -16.098 1.00 0.00 C ATOM 7 SD MET A 1 -11.928 13.815 -16.229 1.00 0.00 S ATOM 8 CE MET A 1 -12.475 14.892 -17.578 1.00 0.00 C ATOM 0 H1 MET A 1 -7.855 15.416 -16.780 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.403 14.555 -16.594 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.721 13.836 -17.388 1.00 0.00 H new ATOM 0 HA MET A 1 -7.979 14.698 -14.541 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.217 12.575 -16.395 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.713 12.860 -14.739 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.212 15.292 -15.398 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.910 14.839 -17.064 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.511 14.664 -17.828 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.397 15.934 -17.266 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.846 14.727 -18.453 1.00 0.00 H new ATOM 20 N PRO A 2 -5.927 13.251 -14.122 1.00 0.00 N ATOM 21 CA PRO A 2 -4.950 12.270 -13.588 1.00 0.00 C ATOM 22 C PRO A 2 -5.549 11.512 -12.392 1.00 0.00 C ATOM 23 O PRO A 2 -6.346 12.055 -11.649 1.00 0.00 O ATOM 24 CB PRO A 2 -3.772 13.135 -13.145 1.00 0.00 C ATOM 25 CG PRO A 2 -4.360 14.483 -12.877 1.00 0.00 C ATOM 26 CD PRO A 2 -5.551 14.636 -13.786 1.00 0.00 C ATOM 0 HA PRO A 2 -4.665 11.513 -14.318 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.297 12.727 -12.253 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.006 13.185 -13.919 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.659 14.572 -11.833 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.627 15.267 -13.067 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.367 15.161 -13.289 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.300 15.209 -14.679 1.00 0.00 H new ATOM 34 N LYS A 3 -5.176 10.263 -12.200 1.00 0.00 N ATOM 35 CA LYS A 3 -5.729 9.483 -11.053 1.00 0.00 C ATOM 36 C LYS A 3 -4.632 8.598 -10.440 1.00 0.00 C ATOM 37 O LYS A 3 -3.662 8.267 -11.099 1.00 0.00 O ATOM 38 CB LYS A 3 -6.839 8.623 -11.658 1.00 0.00 C ATOM 39 CG LYS A 3 -7.927 9.529 -12.239 1.00 0.00 C ATOM 40 CD LYS A 3 -9.290 8.849 -12.093 1.00 0.00 C ATOM 41 CE LYS A 3 -10.400 9.889 -12.252 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.509 9.166 -12.934 1.00 0.00 N ATOM 0 H LYS A 3 -4.515 9.757 -12.789 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.102 10.125 -10.255 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.431 7.980 -12.438 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.264 7.969 -10.896 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.930 10.489 -11.722 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.722 9.734 -13.290 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.400 8.067 -12.844 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.365 8.368 -11.118 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.718 10.278 -11.285 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.062 10.741 -12.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.309 9.815 -13.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.179 8.813 -13.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.815 8.365 -12.346 1.00 0.00 H new ATOM 56 N PHE A 4 -4.770 8.210 -9.188 1.00 0.00 N ATOM 57 CA PHE A 4 -3.724 7.347 -8.553 1.00 0.00 C ATOM 58 C PHE A 4 -4.281 5.933 -8.304 1.00 0.00 C ATOM 59 O PHE A 4 -5.480 5.729 -8.300 1.00 0.00 O ATOM 60 CB PHE A 4 -3.378 8.041 -7.230 1.00 0.00 C ATOM 61 CG PHE A 4 -2.312 7.255 -6.501 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.992 7.264 -6.966 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.649 6.515 -5.363 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.008 6.532 -6.290 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.666 5.784 -4.687 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.345 5.792 -5.151 1.00 0.00 C ATOM 0 H PHE A 4 -5.557 8.453 -8.586 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.844 7.230 -9.186 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.027 9.055 -7.422 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.270 8.124 -6.609 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.733 7.835 -7.845 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.668 6.508 -5.006 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.011 6.539 -6.648 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.926 5.214 -3.808 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.414 5.227 -4.630 1.00 0.00 H new ATOM 76 N TYR A 5 -3.420 4.954 -8.105 1.00 0.00 N ATOM 77 CA TYR A 5 -3.905 3.561 -7.868 1.00 0.00 C ATOM 78 C TYR A 5 -3.098 2.903 -6.734 1.00 0.00 C ATOM 79 O TYR A 5 -1.883 2.971 -6.720 1.00 0.00 O ATOM 80 CB TYR A 5 -3.659 2.838 -9.197 1.00 0.00 C ATOM 81 CG TYR A 5 -4.089 1.392 -9.092 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.198 0.370 -9.443 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.377 1.074 -8.647 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.596 -0.969 -9.349 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.776 -0.265 -8.552 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.885 -1.287 -8.904 1.00 0.00 C ATOM 87 OH TYR A 5 -5.278 -2.606 -8.811 1.00 0.00 O ATOM 0 H TYR A 5 -2.406 5.066 -8.098 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.952 3.526 -7.568 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.212 3.332 -9.996 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.602 2.893 -9.459 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.204 0.615 -9.786 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.064 1.862 -8.377 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.909 -1.757 -9.620 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.770 -0.510 -8.208 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.201 -2.650 -8.485 1.00 0.00 H new ATOM 97 N CYS A 6 -3.756 2.260 -5.788 1.00 0.00 N ATOM 98 CA CYS A 6 -3.007 1.598 -4.676 1.00 0.00 C ATOM 99 C CYS A 6 -3.178 0.074 -4.756 1.00 0.00 C ATOM 100 O CYS A 6 -4.141 -0.469 -4.248 1.00 0.00 O ATOM 101 CB CYS A 6 -3.629 2.132 -3.381 1.00 0.00 C ATOM 102 SG CYS A 6 -2.642 1.569 -1.972 1.00 0.00 S ATOM 0 H CYS A 6 -4.771 2.169 -5.743 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.939 1.809 -4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.666 3.221 -3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.656 1.780 -3.285 1.00 0.00 H new ATOM 107 N ASP A 7 -2.254 -0.629 -5.387 1.00 0.00 N ATOM 108 CA ASP A 7 -2.389 -2.133 -5.478 1.00 0.00 C ATOM 109 C ASP A 7 -2.597 -2.742 -4.076 1.00 0.00 C ATOM 110 O ASP A 7 -3.338 -3.694 -3.919 1.00 0.00 O ATOM 111 CB ASP A 7 -1.085 -2.662 -6.102 1.00 0.00 C ATOM 112 CG ASP A 7 0.111 -2.240 -5.245 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.446 -1.068 -5.268 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.669 -3.097 -4.580 1.00 0.00 O ATOM 0 H ASP A 7 -1.426 -0.237 -5.836 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.252 -2.408 -6.085 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.123 -3.749 -6.179 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.973 -2.274 -7.115 1.00 0.00 H new ATOM 119 N TYR A 8 -1.964 -2.193 -3.055 1.00 0.00 N ATOM 120 CA TYR A 8 -2.160 -2.753 -1.669 1.00 0.00 C ATOM 121 C TYR A 8 -3.643 -2.655 -1.263 1.00 0.00 C ATOM 122 O TYR A 8 -4.145 -3.499 -0.544 1.00 0.00 O ATOM 123 CB TYR A 8 -1.302 -1.902 -0.716 1.00 0.00 C ATOM 124 CG TYR A 8 0.153 -2.010 -1.107 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.793 -0.928 -1.726 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.860 -3.189 -0.854 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.141 -1.028 -2.089 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.208 -3.289 -1.217 1.00 0.00 C ATOM 129 CZ TYR A 8 2.849 -2.209 -1.835 1.00 0.00 C ATOM 130 OH TYR A 8 4.178 -2.307 -2.193 1.00 0.00 O ATOM 0 H TYR A 8 -1.331 -1.396 -3.119 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.868 -3.802 -1.630 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.622 -0.861 -0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.438 -2.240 0.311 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.246 -0.018 -1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.366 -4.023 -0.378 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.635 -0.194 -2.565 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.754 -4.200 -1.020 1.00 0.00 H new ATOM 0 HH TYR A 8 4.519 -3.192 -1.945 1.00 0.00 H new ATOM 140 N CYS A 9 -4.351 -1.634 -1.713 1.00 0.00 N ATOM 141 CA CYS A 9 -5.801 -1.501 -1.338 1.00 0.00 C ATOM 142 C CYS A 9 -6.740 -2.069 -2.427 1.00 0.00 C ATOM 143 O CYS A 9 -7.941 -2.093 -2.240 1.00 0.00 O ATOM 144 CB CYS A 9 -6.044 0.004 -1.174 1.00 0.00 C ATOM 145 SG CYS A 9 -5.399 0.547 0.423 1.00 0.00 S ATOM 0 H CYS A 9 -3.989 -0.896 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.014 -2.065 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.557 0.552 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.110 0.220 -1.240 1.00 0.00 H new ATOM 150 N ASP A 10 -6.228 -2.523 -3.566 1.00 0.00 N ATOM 151 CA ASP A 10 -7.128 -3.070 -4.636 1.00 0.00 C ATOM 152 C ASP A 10 -8.224 -2.048 -4.992 1.00 0.00 C ATOM 153 O ASP A 10 -9.362 -2.411 -5.224 1.00 0.00 O ATOM 154 CB ASP A 10 -7.748 -4.340 -4.045 1.00 0.00 C ATOM 155 CG ASP A 10 -8.356 -5.182 -5.167 1.00 0.00 C ATOM 156 OD1 ASP A 10 -9.548 -5.057 -5.397 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.619 -5.937 -5.781 1.00 0.00 O ATOM 0 H ASP A 10 -5.233 -2.535 -3.791 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.581 -3.281 -5.555 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.989 -4.915 -3.515 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.515 -4.078 -3.317 1.00 0.00 H new ATOM 162 N THR A 11 -7.890 -0.774 -5.041 1.00 0.00 N ATOM 163 CA THR A 11 -8.913 0.261 -5.383 1.00 0.00 C ATOM 164 C THR A 11 -8.281 1.351 -6.262 1.00 0.00 C ATOM 165 O THR A 11 -7.078 1.380 -6.443 1.00 0.00 O ATOM 166 CB THR A 11 -9.374 0.837 -4.039 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.358 1.836 -4.270 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.187 1.453 -3.293 1.00 0.00 C ATOM 0 H THR A 11 -6.954 -0.412 -4.858 1.00 0.00 H new ATOM 0 HA THR A 11 -9.750 -0.153 -5.945 1.00 0.00 H new ATOM 0 HB THR A 11 -9.795 0.035 -3.432 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.657 2.206 -3.413 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.527 1.859 -2.340 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.433 0.687 -3.113 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.755 2.253 -3.894 1.00 0.00 H new ATOM 176 N TYR A 12 -9.076 2.244 -6.812 1.00 0.00 N ATOM 177 CA TYR A 12 -8.504 3.317 -7.677 1.00 0.00 C ATOM 178 C TYR A 12 -8.812 4.704 -7.093 1.00 0.00 C ATOM 179 O TYR A 12 -9.920 4.963 -6.662 1.00 0.00 O ATOM 180 CB TYR A 12 -9.194 3.135 -9.025 1.00 0.00 C ATOM 181 CG TYR A 12 -8.368 3.780 -10.111 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.732 5.031 -10.621 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.239 3.123 -10.609 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.964 5.624 -11.630 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.471 3.714 -11.617 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.833 4.966 -12.128 1.00 0.00 C ATOM 187 OH TYR A 12 -6.076 5.550 -13.122 1.00 0.00 O ATOM 0 H TYR A 12 -10.089 2.272 -6.697 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.419 3.249 -7.757 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.325 2.074 -9.237 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.189 3.580 -8.998 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.604 5.539 -10.237 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.959 2.157 -10.214 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.244 6.590 -12.024 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.599 3.205 -12.001 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.327 4.961 -13.351 1.00 0.00 H new ATOM 197 N LEU A 13 -7.847 5.603 -7.085 1.00 0.00 N ATOM 198 CA LEU A 13 -8.112 6.975 -6.537 1.00 0.00 C ATOM 199 C LEU A 13 -8.457 7.931 -7.688 1.00 0.00 C ATOM 200 O LEU A 13 -8.179 7.641 -8.838 1.00 0.00 O ATOM 201 CB LEU A 13 -6.813 7.411 -5.839 1.00 0.00 C ATOM 202 CG LEU A 13 -6.725 6.753 -4.459 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.966 5.428 -4.569 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.983 7.685 -3.495 1.00 0.00 C ATOM 0 H LEU A 13 -6.900 5.447 -7.430 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.951 6.983 -5.841 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.951 7.128 -6.443 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.789 8.496 -5.738 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.731 6.565 -4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.904 4.961 -3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.492 4.763 -5.254 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.960 5.615 -4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.920 7.217 -2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.978 7.873 -3.872 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.523 8.629 -3.414 1.00 0.00 H new ATOM 216 N THR A 14 -9.066 9.065 -7.400 1.00 0.00 N ATOM 217 CA THR A 14 -9.424 10.020 -8.505 1.00 0.00 C ATOM 218 C THR A 14 -8.386 11.159 -8.639 1.00 0.00 C ATOM 219 O THR A 14 -8.285 11.769 -9.687 1.00 0.00 O ATOM 220 CB THR A 14 -10.824 10.573 -8.153 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.337 11.339 -9.250 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.766 11.444 -6.886 1.00 0.00 C ATOM 0 H THR A 14 -9.327 9.366 -6.461 1.00 0.00 H new ATOM 0 HA THR A 14 -9.428 9.514 -9.470 1.00 0.00 H new ATOM 0 HB THR A 14 -11.488 9.730 -7.960 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.225 11.685 -9.021 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.763 11.822 -6.658 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.405 10.846 -6.049 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.089 12.282 -7.051 1.00 0.00 H new ATOM 230 N HIS A 15 -7.614 11.456 -7.608 1.00 0.00 N ATOM 231 CA HIS A 15 -6.605 12.553 -7.728 1.00 0.00 C ATOM 232 C HIS A 15 -5.185 11.975 -7.627 1.00 0.00 C ATOM 233 O HIS A 15 -4.947 11.042 -6.883 1.00 0.00 O ATOM 234 CB HIS A 15 -6.887 13.490 -6.552 1.00 0.00 C ATOM 235 CG HIS A 15 -8.275 14.057 -6.677 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.767 14.554 -7.873 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.287 14.211 -5.762 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.023 14.980 -7.649 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.391 14.794 -6.378 1.00 0.00 N ATOM 0 H HIS A 15 -7.644 10.988 -6.702 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.673 13.073 -8.684 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.788 12.948 -5.611 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.154 14.297 -6.534 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.235 13.924 -4.722 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.657 15.419 -8.405 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.287 15.029 -5.951 1.00 0.00 H new ATOM 247 N ASP A 16 -4.241 12.518 -8.366 1.00 0.00 N ATOM 248 CA ASP A 16 -2.846 11.993 -8.301 1.00 0.00 C ATOM 249 C ASP A 16 -1.874 13.141 -7.980 1.00 0.00 C ATOM 250 O ASP A 16 -1.405 13.826 -8.869 1.00 0.00 O ATOM 251 CB ASP A 16 -2.580 11.422 -9.695 1.00 0.00 C ATOM 252 CG ASP A 16 -1.160 10.855 -9.765 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.231 11.644 -9.833 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.026 9.643 -9.751 1.00 0.00 O ATOM 0 H ASP A 16 -4.381 13.299 -9.007 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.712 11.239 -7.525 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.305 10.640 -9.921 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.707 12.201 -10.447 1.00 0.00 H new ATOM 259 N SER A 17 -1.575 13.362 -6.716 1.00 0.00 N ATOM 260 CA SER A 17 -0.643 14.473 -6.347 1.00 0.00 C ATOM 261 C SER A 17 0.170 14.092 -5.098 1.00 0.00 C ATOM 262 O SER A 17 -0.028 13.031 -4.541 1.00 0.00 O ATOM 263 CB SER A 17 -1.555 15.668 -6.057 1.00 0.00 C ATOM 264 OG SER A 17 -1.376 16.650 -7.069 1.00 0.00 O ATOM 0 H SER A 17 -1.937 12.821 -5.930 1.00 0.00 H new ATOM 0 HA SER A 17 0.077 14.692 -7.135 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.596 15.347 -6.026 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.322 16.090 -5.079 1.00 0.00 H new ATOM 0 HG SER A 17 -1.959 17.416 -6.888 1.00 0.00 H new ATOM 270 N PRO A 18 1.063 14.969 -4.690 1.00 0.00 N ATOM 271 CA PRO A 18 1.893 14.688 -3.490 1.00 0.00 C ATOM 272 C PRO A 18 1.040 14.750 -2.209 1.00 0.00 C ATOM 273 O PRO A 18 1.288 14.017 -1.270 1.00 0.00 O ATOM 274 CB PRO A 18 2.943 15.797 -3.508 1.00 0.00 C ATOM 275 CG PRO A 18 2.318 16.911 -4.283 1.00 0.00 C ATOM 276 CD PRO A 18 1.387 16.279 -5.284 1.00 0.00 C ATOM 0 HA PRO A 18 2.336 13.692 -3.503 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.198 16.115 -2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.866 15.459 -3.979 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.774 17.584 -3.621 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.080 17.506 -4.786 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.492 16.882 -5.433 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.863 16.169 -6.258 1.00 0.00 H new ATOM 284 N SER A 19 0.035 15.606 -2.156 1.00 0.00 N ATOM 285 CA SER A 19 -0.818 15.677 -0.918 1.00 0.00 C ATOM 286 C SER A 19 -1.914 14.600 -0.971 1.00 0.00 C ATOM 287 O SER A 19 -2.224 13.984 0.032 1.00 0.00 O ATOM 288 CB SER A 19 -1.445 17.077 -0.900 1.00 0.00 C ATOM 289 OG SER A 19 -0.440 18.039 -0.610 1.00 0.00 O ATOM 0 H SER A 19 -0.227 16.248 -2.904 1.00 0.00 H new ATOM 0 HA SER A 19 -0.228 15.502 -0.019 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.905 17.294 -1.864 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.236 17.124 -0.152 1.00 0.00 H new ATOM 0 HG SER A 19 -0.838 18.935 -0.600 1.00 0.00 H new ATOM 295 N VAL A 20 -2.502 14.358 -2.128 1.00 0.00 N ATOM 296 CA VAL A 20 -3.577 13.302 -2.209 1.00 0.00 C ATOM 297 C VAL A 20 -2.967 11.925 -1.896 1.00 0.00 C ATOM 298 O VAL A 20 -3.525 11.162 -1.129 1.00 0.00 O ATOM 299 CB VAL A 20 -4.124 13.335 -3.650 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.219 12.274 -3.820 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.707 14.723 -3.944 1.00 0.00 C ATOM 0 H VAL A 20 -2.290 14.835 -3.004 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.376 13.486 -1.491 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.311 13.124 -4.345 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.600 12.304 -4.841 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.804 11.287 -3.617 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.033 12.476 -3.123 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.094 14.747 -4.963 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.515 14.934 -3.244 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.927 15.476 -3.835 1.00 0.00 H new ATOM 311 N ARG A 21 -1.826 11.599 -2.475 1.00 0.00 N ATOM 312 CA ARG A 21 -1.201 10.255 -2.180 1.00 0.00 C ATOM 313 C ARG A 21 -0.916 10.146 -0.677 1.00 0.00 C ATOM 314 O ARG A 21 -1.332 9.200 -0.034 1.00 0.00 O ATOM 315 CB ARG A 21 0.112 10.188 -2.976 1.00 0.00 C ATOM 316 CG ARG A 21 -0.195 10.149 -4.476 1.00 0.00 C ATOM 317 CD ARG A 21 1.041 10.594 -5.268 1.00 0.00 C ATOM 318 NE ARG A 21 1.550 9.357 -5.927 1.00 0.00 N ATOM 319 CZ ARG A 21 1.756 9.342 -7.216 1.00 0.00 C ATOM 320 NH1 ARG A 21 0.888 9.890 -8.021 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.830 8.782 -7.698 1.00 0.00 N ATOM 0 H ARG A 21 -1.309 12.190 -3.126 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.863 9.436 -2.462 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.733 11.053 -2.745 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.678 9.302 -2.688 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.485 9.141 -4.772 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.038 10.802 -4.702 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.784 11.355 -6.005 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.794 11.028 -4.611 1.00 0.00 H new ATOM 0 HE ARG A 21 1.737 8.523 -5.371 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.049 10.330 -7.643 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.048 9.879 -9.028 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.509 8.356 -7.068 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.991 8.770 -8.705 1.00 0.00 H new ATOM 335 N LYS A 22 -0.228 11.116 -0.099 1.00 0.00 N ATOM 336 CA LYS A 22 0.045 11.048 1.383 1.00 0.00 C ATOM 337 C LYS A 22 -1.295 11.008 2.135 1.00 0.00 C ATOM 338 O LYS A 22 -1.449 10.271 3.089 1.00 0.00 O ATOM 339 CB LYS A 22 0.829 12.316 1.756 1.00 0.00 C ATOM 340 CG LYS A 22 2.300 12.141 1.369 1.00 0.00 C ATOM 341 CD LYS A 22 3.083 13.398 1.755 1.00 0.00 C ATOM 342 CE LYS A 22 4.428 13.405 1.026 1.00 0.00 C ATOM 343 NZ LYS A 22 5.309 12.522 1.838 1.00 0.00 N ATOM 0 H LYS A 22 0.148 11.934 -0.578 1.00 0.00 H new ATOM 0 HA LYS A 22 0.617 10.158 1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.408 13.181 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.744 12.507 2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.718 11.270 1.873 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.386 11.961 0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.512 14.289 1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.241 13.424 2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.327 13.032 0.007 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.835 14.414 0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.252 12.476 1.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.392 12.905 2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.900 11.567 1.880 1.00 0.00 H new ATOM 357 N THR A 23 -2.284 11.772 1.692 1.00 0.00 N ATOM 358 CA THR A 23 -3.628 11.732 2.381 1.00 0.00 C ATOM 359 C THR A 23 -4.121 10.273 2.401 1.00 0.00 C ATOM 360 O THR A 23 -4.587 9.785 3.413 1.00 0.00 O ATOM 361 CB THR A 23 -4.577 12.612 1.544 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.086 13.944 1.528 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.980 12.595 2.153 1.00 0.00 C ATOM 0 H THR A 23 -2.219 12.409 0.898 1.00 0.00 H new ATOM 0 HA THR A 23 -3.580 12.096 3.407 1.00 0.00 H new ATOM 0 HB THR A 23 -4.625 12.223 0.527 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.461 14.053 0.781 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.644 13.219 1.555 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.358 11.573 2.167 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.939 12.981 3.172 1.00 0.00 H new ATOM 371 N HIS A 24 -3.981 9.565 1.295 1.00 0.00 N ATOM 372 CA HIS A 24 -4.403 8.123 1.276 1.00 0.00 C ATOM 373 C HIS A 24 -3.528 7.339 2.272 1.00 0.00 C ATOM 374 O HIS A 24 -4.010 6.479 2.985 1.00 0.00 O ATOM 375 CB HIS A 24 -4.160 7.610 -0.159 1.00 0.00 C ATOM 376 CG HIS A 24 -4.509 6.146 -0.236 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.803 5.696 -0.442 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.740 5.020 -0.091 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.772 4.350 -0.409 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.535 3.888 -0.195 1.00 0.00 N ATOM 0 H HIS A 24 -3.598 9.920 0.419 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.449 8.000 1.557 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.765 8.177 -0.866 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.117 7.761 -0.439 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.628 6.277 -0.591 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.673 5.015 0.079 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.640 3.721 -0.539 1.00 0.00 H new ATOM 388 N CYS A 25 -2.242 7.634 2.327 1.00 0.00 N ATOM 389 CA CYS A 25 -1.342 6.903 3.278 1.00 0.00 C ATOM 390 C CYS A 25 -1.246 7.669 4.610 1.00 0.00 C ATOM 391 O CYS A 25 -0.166 8.026 5.045 1.00 0.00 O ATOM 392 CB CYS A 25 0.027 6.856 2.591 1.00 0.00 C ATOM 393 SG CYS A 25 1.038 5.553 3.337 1.00 0.00 S ATOM 0 H CYS A 25 -1.784 8.345 1.757 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.714 5.904 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.097 6.668 1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.527 7.819 2.689 1.00 0.00 H new ATOM 0 HG CYS A 25 2.198 5.514 2.751 1.00 0.00 H new ATOM 399 N SER A 26 -2.361 7.926 5.263 1.00 0.00 N ATOM 400 CA SER A 26 -2.312 8.665 6.560 1.00 0.00 C ATOM 401 C SER A 26 -2.795 7.764 7.708 1.00 0.00 C ATOM 402 O SER A 26 -3.466 8.224 8.614 1.00 0.00 O ATOM 403 CB SER A 26 -3.258 9.852 6.377 1.00 0.00 C ATOM 404 OG SER A 26 -2.716 10.990 7.034 1.00 0.00 O ATOM 0 H SER A 26 -3.294 7.656 4.952 1.00 0.00 H new ATOM 0 HA SER A 26 -1.301 8.984 6.813 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.396 10.062 5.316 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.240 9.615 6.786 1.00 0.00 H new ATOM 0 HG SER A 26 -3.319 11.753 6.917 1.00 0.00 H new ATOM 410 N GLY A 27 -2.463 6.487 7.686 1.00 0.00 N ATOM 411 CA GLY A 27 -2.914 5.583 8.782 1.00 0.00 C ATOM 412 C GLY A 27 -1.898 4.452 8.977 1.00 0.00 C ATOM 413 O GLY A 27 -1.607 3.716 8.053 1.00 0.00 O ATOM 0 H GLY A 27 -1.903 6.043 6.958 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.025 6.147 9.708 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.893 5.167 8.543 1.00 0.00 H new ATOM 417 N ARG A 28 -1.366 4.287 10.174 1.00 0.00 N ATOM 418 CA ARG A 28 -0.380 3.166 10.404 1.00 0.00 C ATOM 419 C ARG A 28 -0.983 1.821 9.938 1.00 0.00 C ATOM 420 O ARG A 28 -0.264 0.930 9.525 1.00 0.00 O ATOM 421 CB ARG A 28 -0.105 3.131 11.918 1.00 0.00 C ATOM 422 CG ARG A 28 0.903 2.023 12.240 1.00 0.00 C ATOM 423 CD ARG A 28 0.160 0.773 12.716 1.00 0.00 C ATOM 424 NE ARG A 28 1.225 -0.241 12.949 1.00 0.00 N ATOM 425 CZ ARG A 28 1.998 -0.145 13.997 1.00 0.00 C ATOM 426 NH1 ARG A 28 1.726 -0.834 15.072 1.00 0.00 N ATOM 427 NH2 ARG A 28 3.041 0.638 13.970 1.00 0.00 N ATOM 0 H ARG A 28 -1.566 4.868 10.988 1.00 0.00 H new ATOM 0 HA ARG A 28 0.539 3.326 9.840 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.283 4.095 12.248 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.034 2.958 12.461 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.497 1.790 11.356 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.596 2.361 13.010 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.403 0.971 13.628 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.555 0.430 11.968 1.00 0.00 H new ATOM 0 HE ARG A 28 1.351 -1.010 12.291 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.911 -1.446 15.093 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.329 -0.760 15.891 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.253 1.176 13.130 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.644 0.712 14.789 1.00 0.00 H new ATOM 441 N LYS A 29 -2.297 1.665 9.998 1.00 0.00 N ATOM 442 CA LYS A 29 -2.917 0.366 9.546 1.00 0.00 C ATOM 443 C LYS A 29 -2.534 0.058 8.084 1.00 0.00 C ATOM 444 O LYS A 29 -2.400 -1.093 7.715 1.00 0.00 O ATOM 445 CB LYS A 29 -4.446 0.524 9.682 1.00 0.00 C ATOM 446 CG LYS A 29 -4.960 1.631 8.752 1.00 0.00 C ATOM 447 CD LYS A 29 -6.489 1.639 8.765 1.00 0.00 C ATOM 448 CE LYS A 29 -6.987 2.449 9.965 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.257 1.790 10.374 1.00 0.00 N ATOM 0 H LYS A 29 -2.954 2.369 10.334 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.557 -0.464 10.154 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.937 -0.419 9.440 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.702 0.761 10.715 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.578 2.599 9.076 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.595 1.467 7.738 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.869 2.071 7.839 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.868 0.618 8.820 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.259 2.441 10.776 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.153 3.492 9.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.659 2.289 11.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.933 1.819 9.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.067 0.800 10.631 1.00 0.00 H new ATOM 463 N HIS A 30 -2.365 1.069 7.242 1.00 0.00 N ATOM 464 CA HIS A 30 -1.997 0.796 5.797 1.00 0.00 C ATOM 465 C HIS A 30 -0.803 -0.175 5.712 1.00 0.00 C ATOM 466 O HIS A 30 -0.799 -1.079 4.896 1.00 0.00 O ATOM 467 CB HIS A 30 -1.614 2.148 5.174 1.00 0.00 C ATOM 468 CG HIS A 30 -1.755 2.069 3.679 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.669 1.878 2.840 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.851 2.151 2.858 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.133 1.851 1.576 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.458 2.014 1.531 1.00 0.00 N ATOM 0 H HIS A 30 -2.464 2.054 7.487 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.833 0.336 5.270 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.254 2.937 5.569 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.589 2.406 5.440 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.304 1.776 3.127 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.867 2.300 3.192 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.510 1.714 0.705 1.00 0.00 H new ATOM 480 N LYS A 31 0.201 -0.010 6.554 1.00 0.00 N ATOM 481 CA LYS A 31 1.372 -0.960 6.502 1.00 0.00 C ATOM 482 C LYS A 31 0.882 -2.375 6.836 1.00 0.00 C ATOM 483 O LYS A 31 1.076 -3.297 6.066 1.00 0.00 O ATOM 484 CB LYS A 31 2.390 -0.486 7.551 1.00 0.00 C ATOM 485 CG LYS A 31 3.404 0.452 6.893 1.00 0.00 C ATOM 486 CD LYS A 31 4.693 0.467 7.717 1.00 0.00 C ATOM 487 CE LYS A 31 4.560 1.482 8.855 1.00 0.00 C ATOM 488 NZ LYS A 31 5.591 1.080 9.852 1.00 0.00 N ATOM 0 H LYS A 31 0.261 0.724 7.260 1.00 0.00 H new ATOM 0 HA LYS A 31 1.830 -0.977 5.513 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.877 0.028 8.364 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.902 -1.343 7.989 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.614 0.122 5.875 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.992 1.459 6.823 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.890 -0.526 8.122 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.540 0.726 7.082 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.730 2.498 8.499 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.561 1.459 9.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.562 1.730 10.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.400 0.111 10.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.533 1.118 9.412 1.00 0.00 H new ATOM 502 N GLU A 32 0.222 -2.553 7.967 1.00 0.00 N ATOM 503 CA GLU A 32 -0.299 -3.925 8.312 1.00 0.00 C ATOM 504 C GLU A 32 -1.287 -4.377 7.223 1.00 0.00 C ATOM 505 O GLU A 32 -1.288 -5.525 6.821 1.00 0.00 O ATOM 506 CB GLU A 32 -1.017 -3.802 9.666 1.00 0.00 C ATOM 507 CG GLU A 32 -0.996 -5.156 10.379 1.00 0.00 C ATOM 508 CD GLU A 32 0.374 -5.371 11.026 1.00 0.00 C ATOM 509 OE1 GLU A 32 0.860 -6.489 10.977 1.00 0.00 O ATOM 510 OE2 GLU A 32 0.913 -4.415 11.558 1.00 0.00 O ATOM 0 H GLU A 32 0.025 -1.824 8.652 1.00 0.00 H new ATOM 0 HA GLU A 32 0.505 -4.658 8.371 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.528 -3.047 10.282 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.046 -3.474 9.516 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.778 -5.192 11.138 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.204 -5.956 9.669 1.00 0.00 H new ATOM 517 N ASN A 33 -2.119 -3.475 6.726 1.00 0.00 N ATOM 518 CA ASN A 33 -3.091 -3.868 5.643 1.00 0.00 C ATOM 519 C ASN A 33 -2.330 -4.455 4.439 1.00 0.00 C ATOM 520 O ASN A 33 -2.787 -5.394 3.815 1.00 0.00 O ATOM 521 CB ASN A 33 -3.825 -2.582 5.225 1.00 0.00 C ATOM 522 CG ASN A 33 -4.958 -2.293 6.219 1.00 0.00 C ATOM 523 OD1 ASN A 33 -4.888 -2.694 7.363 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.008 -1.608 5.833 1.00 0.00 N ATOM 0 H ASN A 33 -2.165 -2.499 7.020 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.791 -4.625 5.997 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.128 -1.745 5.199 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.229 -2.692 4.219 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.761 -1.414 6.493 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.071 -1.269 4.873 1.00 0.00 H new ATOM 531 N VAL A 34 -1.168 -3.917 4.108 1.00 0.00 N ATOM 532 CA VAL A 34 -0.392 -4.471 2.938 1.00 0.00 C ATOM 533 C VAL A 34 -0.121 -5.976 3.141 1.00 0.00 C ATOM 534 O VAL A 34 -0.141 -6.737 2.192 1.00 0.00 O ATOM 535 CB VAL A 34 0.924 -3.667 2.871 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.869 -4.264 1.818 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.593 -2.222 2.492 1.00 0.00 C ATOM 0 H VAL A 34 -0.730 -3.131 4.589 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.948 -4.376 2.005 1.00 0.00 H new ATOM 0 HB VAL A 34 1.419 -3.705 3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.791 -3.684 1.786 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.099 -5.297 2.080 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.388 -4.236 0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.513 -1.640 2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.098 -2.205 1.521 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.068 -1.791 3.244 1.00 0.00 H new ATOM 547 N LYS A 35 0.121 -6.421 4.362 1.00 0.00 N ATOM 548 CA LYS A 35 0.374 -7.895 4.580 1.00 0.00 C ATOM 549 C LYS A 35 -0.820 -8.706 4.062 1.00 0.00 C ATOM 550 O LYS A 35 -0.648 -9.694 3.374 1.00 0.00 O ATOM 551 CB LYS A 35 0.542 -8.102 6.094 1.00 0.00 C ATOM 552 CG LYS A 35 1.390 -9.351 6.346 1.00 0.00 C ATOM 553 CD LYS A 35 1.062 -9.921 7.728 1.00 0.00 C ATOM 554 CE LYS A 35 1.929 -9.232 8.785 1.00 0.00 C ATOM 555 NZ LYS A 35 3.113 -10.118 8.947 1.00 0.00 N ATOM 0 H LYS A 35 0.154 -5.842 5.201 1.00 0.00 H new ATOM 0 HA LYS A 35 1.264 -8.227 4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.019 -7.229 6.541 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.434 -8.210 6.568 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.194 -10.098 5.577 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.450 -9.102 6.286 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.006 -9.770 7.954 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.240 -10.996 7.741 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.224 -8.233 8.464 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.389 -9.118 9.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.756 -9.712 9.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.802 -11.060 9.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.611 -10.202 8.038 1.00 0.00 H new ATOM 569 N ASP A 36 -2.031 -8.286 4.367 1.00 0.00 N ATOM 570 CA ASP A 36 -3.228 -9.044 3.856 1.00 0.00 C ATOM 571 C ASP A 36 -3.221 -9.088 2.312 1.00 0.00 C ATOM 572 O ASP A 36 -3.796 -9.984 1.723 1.00 0.00 O ATOM 573 CB ASP A 36 -4.474 -8.295 4.354 1.00 0.00 C ATOM 574 CG ASP A 36 -5.731 -9.070 3.956 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.160 -9.906 4.735 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.243 -8.817 2.878 1.00 0.00 O ATOM 0 H ASP A 36 -2.241 -7.467 4.937 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.216 -10.073 4.216 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.433 -8.180 5.437 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.503 -7.292 3.928 1.00 0.00 H new ATOM 581 N TYR A 37 -2.585 -8.135 1.645 1.00 0.00 N ATOM 582 CA TYR A 37 -2.578 -8.166 0.139 1.00 0.00 C ATOM 583 C TYR A 37 -1.610 -9.242 -0.377 1.00 0.00 C ATOM 584 O TYR A 37 -1.981 -10.054 -1.205 1.00 0.00 O ATOM 585 CB TYR A 37 -2.123 -6.775 -0.329 1.00 0.00 C ATOM 586 CG TYR A 37 -2.335 -6.652 -1.819 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.236 -6.671 -2.687 1.00 0.00 C ATOM 588 CD2 TYR A 37 -3.630 -6.517 -2.333 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.434 -6.556 -4.069 1.00 0.00 C ATOM 590 CE2 TYR A 37 -3.828 -6.403 -3.713 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.730 -6.423 -4.582 1.00 0.00 C ATOM 592 OH TYR A 37 -2.925 -6.310 -5.944 1.00 0.00 O ATOM 0 H TYR A 37 -2.083 -7.356 2.071 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.568 -8.408 -0.247 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.685 -6.001 0.194 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.071 -6.624 -0.087 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.237 -6.774 -2.291 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.477 -6.501 -1.663 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.587 -6.570 -4.739 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.828 -6.300 -4.108 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.883 -6.226 -6.131 1.00 0.00 H new ATOM 602 N TYR A 38 -0.375 -9.267 0.095 1.00 0.00 N ATOM 603 CA TYR A 38 0.582 -10.314 -0.400 1.00 0.00 C ATOM 604 C TYR A 38 0.699 -11.492 0.591 1.00 0.00 C ATOM 605 O TYR A 38 1.740 -12.110 0.697 1.00 0.00 O ATOM 606 CB TYR A 38 1.936 -9.599 -0.632 1.00 0.00 C ATOM 607 CG TYR A 38 2.633 -9.243 0.670 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.402 -8.003 1.276 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.529 -10.147 1.257 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.060 -7.668 2.464 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.186 -9.812 2.447 1.00 0.00 C ATOM 612 CZ TYR A 38 3.952 -8.572 3.051 1.00 0.00 C ATOM 613 OH TYR A 38 4.601 -8.241 4.222 1.00 0.00 O ATOM 0 H TYR A 38 0.002 -8.620 0.787 1.00 0.00 H new ATOM 0 HA TYR A 38 0.228 -10.761 -1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.586 -10.242 -1.225 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.770 -8.691 -1.212 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.714 -7.303 0.825 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.713 -11.104 0.791 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.879 -6.710 2.929 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.874 -10.511 2.899 1.00 0.00 H new ATOM 0 HH TYR A 38 5.567 -8.355 4.104 1.00 0.00 H new ATOM 623 N GLN A 39 -0.364 -11.835 1.296 1.00 0.00 N ATOM 624 CA GLN A 39 -0.282 -12.998 2.249 1.00 0.00 C ATOM 625 C GLN A 39 -0.518 -14.314 1.491 1.00 0.00 C ATOM 626 O GLN A 39 0.124 -15.312 1.761 1.00 0.00 O ATOM 627 CB GLN A 39 -1.379 -12.781 3.302 1.00 0.00 C ATOM 628 CG GLN A 39 -1.307 -13.891 4.352 1.00 0.00 C ATOM 629 CD GLN A 39 -2.282 -13.581 5.493 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.313 -12.977 5.273 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.005 -13.968 6.715 1.00 0.00 N ATOM 0 H GLN A 39 -1.270 -11.368 1.253 1.00 0.00 H new ATOM 0 HA GLN A 39 0.700 -13.059 2.718 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.254 -11.808 3.777 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.359 -12.780 2.826 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.555 -14.851 3.899 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.292 -13.974 4.740 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.141 -14.475 6.906 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.654 -13.762 7.475 1.00 0.00 H new ATOM 640 N LYS A 40 -1.426 -14.326 0.536 1.00 0.00 N ATOM 641 CA LYS A 40 -1.685 -15.580 -0.242 1.00 0.00 C ATOM 642 C LYS A 40 -1.224 -15.416 -1.703 1.00 0.00 C ATOM 643 O LYS A 40 -1.808 -15.987 -2.605 1.00 0.00 O ATOM 644 CB LYS A 40 -3.195 -15.760 -0.199 1.00 0.00 C ATOM 645 CG LYS A 40 -3.538 -17.250 -0.223 1.00 0.00 C ATOM 646 CD LYS A 40 -3.521 -17.801 1.205 1.00 0.00 C ATOM 647 CE LYS A 40 -4.304 -19.115 1.254 1.00 0.00 C ATOM 648 NZ LYS A 40 -3.608 -19.938 2.282 1.00 0.00 N ATOM 0 H LYS A 40 -1.995 -13.524 0.265 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.147 -16.433 0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.600 -15.298 0.701 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.655 -15.257 -1.050 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.520 -17.401 -0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.820 -17.789 -0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.494 -17.965 1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.961 -17.077 1.891 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.346 -18.944 1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.303 -19.612 0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.087 -20.857 2.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.620 -20.090 1.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.630 -19.443 3.196 1.00 0.00 H new ATOM 662 N TRP A 41 -0.187 -14.645 -1.945 1.00 0.00 N ATOM 663 CA TRP A 41 0.298 -14.455 -3.356 1.00 0.00 C ATOM 664 C TRP A 41 1.364 -15.513 -3.696 1.00 0.00 C ATOM 665 O TRP A 41 1.390 -16.031 -4.797 1.00 0.00 O ATOM 666 CB TRP A 41 0.892 -13.034 -3.406 1.00 0.00 C ATOM 667 CG TRP A 41 1.466 -12.741 -4.763 1.00 0.00 C ATOM 668 CD1 TRP A 41 0.941 -13.147 -5.945 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.663 -11.978 -5.089 1.00 0.00 C ATOM 670 NE1 TRP A 41 1.744 -12.683 -6.972 1.00 0.00 N ATOM 671 CE2 TRP A 41 2.818 -11.957 -6.495 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.621 -11.310 -4.305 1.00 0.00 C ATOM 673 CZ2 TRP A 41 3.887 -11.295 -7.102 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.698 -10.644 -4.913 1.00 0.00 C ATOM 675 CH2 TRP A 41 4.830 -10.636 -6.309 1.00 0.00 C ATOM 0 H TRP A 41 0.342 -14.142 -1.233 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.505 -14.571 -4.084 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.119 -12.304 -3.168 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.669 -12.933 -2.648 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.044 -13.736 -6.065 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.565 -12.856 -7.961 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.528 -11.309 -3.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.984 -11.292 -8.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.429 -10.135 -4.302 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.660 -10.121 -6.771 1.00 0.00 H new ATOM 686 N MET A 42 2.241 -15.838 -2.767 1.00 0.00 N ATOM 687 CA MET A 42 3.292 -16.864 -3.061 1.00 0.00 C ATOM 688 C MET A 42 3.695 -17.607 -1.777 1.00 0.00 C ATOM 689 O MET A 42 3.502 -18.804 -1.664 1.00 0.00 O ATOM 690 CB MET A 42 4.479 -16.068 -3.620 1.00 0.00 C ATOM 691 CG MET A 42 4.978 -16.722 -4.911 1.00 0.00 C ATOM 692 SD MET A 42 5.939 -15.523 -5.865 1.00 0.00 S ATOM 693 CE MET A 42 4.599 -14.346 -6.172 1.00 0.00 C ATOM 0 H MET A 42 2.272 -15.440 -1.829 1.00 0.00 H new ATOM 0 HA MET A 42 2.941 -17.621 -3.762 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.179 -15.038 -3.815 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.283 -16.032 -2.885 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.592 -17.592 -4.677 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.133 -17.078 -5.501 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.552 -14.118 -7.237 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.652 -14.781 -5.852 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.785 -13.429 -5.613 1.00 0.00 H new ATOM 703 N GLU A 43 4.257 -16.913 -0.807 1.00 0.00 N ATOM 704 CA GLU A 43 4.669 -17.589 0.458 1.00 0.00 C ATOM 705 C GLU A 43 4.357 -16.690 1.664 1.00 0.00 C ATOM 706 O GLU A 43 3.715 -15.665 1.523 1.00 0.00 O ATOM 707 CB GLU A 43 6.178 -17.796 0.316 1.00 0.00 C ATOM 708 CG GLU A 43 6.458 -18.722 -0.871 1.00 0.00 C ATOM 709 CD GLU A 43 7.927 -19.146 -0.851 1.00 0.00 C ATOM 710 OE1 GLU A 43 8.776 -18.273 -0.933 1.00 0.00 O ATOM 711 OE2 GLU A 43 8.179 -20.335 -0.754 1.00 0.00 O ATOM 0 H GLU A 43 4.445 -15.911 -0.843 1.00 0.00 H new ATOM 0 HA GLU A 43 4.141 -18.529 0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.675 -16.837 0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.584 -18.227 1.231 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.814 -19.600 -0.821 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.228 -18.212 -1.806 1.00 0.00 H new ATOM 718 N GLU A 44 4.806 -17.056 2.847 1.00 0.00 N ATOM 719 CA GLU A 44 4.529 -16.205 4.048 1.00 0.00 C ATOM 720 C GLU A 44 5.822 -15.527 4.528 1.00 0.00 C ATOM 721 O GLU A 44 6.056 -15.410 5.716 1.00 0.00 O ATOM 722 CB GLU A 44 3.998 -17.167 5.114 1.00 0.00 C ATOM 723 CG GLU A 44 2.681 -17.782 4.638 1.00 0.00 C ATOM 724 CD GLU A 44 1.517 -16.879 5.050 1.00 0.00 C ATOM 725 OE1 GLU A 44 0.520 -17.407 5.516 1.00 0.00 O ATOM 726 OE2 GLU A 44 1.642 -15.676 4.893 1.00 0.00 O ATOM 0 H GLU A 44 5.348 -17.901 3.029 1.00 0.00 H new ATOM 0 HA GLU A 44 3.815 -15.411 3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.729 -17.952 5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.845 -16.636 6.054 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.695 -17.904 3.555 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.555 -18.775 5.069 1.00 0.00 H new ATOM 733 N GLN A 45 6.664 -15.076 3.617 1.00 0.00 N ATOM 734 CA GLN A 45 7.935 -14.409 4.038 1.00 0.00 C ATOM 735 C GLN A 45 8.323 -13.317 3.027 1.00 0.00 C ATOM 736 O GLN A 45 9.234 -13.493 2.239 1.00 0.00 O ATOM 737 CB GLN A 45 8.981 -15.524 4.057 1.00 0.00 C ATOM 738 CG GLN A 45 10.111 -15.149 5.019 1.00 0.00 C ATOM 739 CD GLN A 45 10.650 -16.417 5.694 1.00 0.00 C ATOM 740 OE1 GLN A 45 10.861 -17.418 5.038 1.00 0.00 O ATOM 741 NE2 GLN A 45 10.886 -16.421 6.983 1.00 0.00 N ATOM 0 H GLN A 45 6.522 -15.143 2.609 1.00 0.00 H new ATOM 0 HA GLN A 45 7.844 -13.922 5.009 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.522 -16.463 4.367 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.380 -15.680 3.055 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.911 -14.644 4.478 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.745 -14.451 5.772 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.710 -15.582 7.536 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.246 -17.263 7.433 1.00 0.00 H new ATOM 750 N ALA A 46 7.640 -12.190 3.041 1.00 0.00 N ATOM 751 CA ALA A 46 7.975 -11.098 2.079 1.00 0.00 C ATOM 752 C ALA A 46 7.821 -9.727 2.756 1.00 0.00 C ATOM 753 O ALA A 46 6.896 -8.990 2.468 1.00 0.00 O ATOM 754 CB ALA A 46 6.970 -11.254 0.937 1.00 0.00 C ATOM 0 H ALA A 46 6.869 -11.986 3.677 1.00 0.00 H new ATOM 0 HA ALA A 46 9.004 -11.160 1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.151 -10.485 0.186 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.085 -12.238 0.483 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.957 -11.150 1.327 1.00 0.00 H new ATOM 760 N GLN A 47 8.724 -9.375 3.649 1.00 0.00 N ATOM 761 CA GLN A 47 8.622 -8.048 4.329 1.00 0.00 C ATOM 762 C GLN A 47 9.815 -7.156 3.942 1.00 0.00 C ATOM 763 O GLN A 47 10.308 -6.393 4.751 1.00 0.00 O ATOM 764 CB GLN A 47 8.640 -8.361 5.829 1.00 0.00 C ATOM 765 CG GLN A 47 7.241 -8.152 6.417 1.00 0.00 C ATOM 766 CD GLN A 47 7.357 -7.595 7.841 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.314 -8.343 8.798 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.505 -6.306 8.029 1.00 0.00 N ATOM 0 H GLN A 47 9.519 -9.948 3.931 1.00 0.00 H new ATOM 0 HA GLN A 47 7.720 -7.507 4.042 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.964 -9.389 5.992 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.358 -7.717 6.336 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.672 -7.463 5.792 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.696 -9.096 6.429 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.542 -5.675 7.229 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.584 -5.934 8.976 1.00 0.00 H new ATOM 777 N SER A 48 10.276 -7.235 2.708 1.00 0.00 N ATOM 778 CA SER A 48 11.425 -6.377 2.280 1.00 0.00 C ATOM 779 C SER A 48 10.931 -5.327 1.273 1.00 0.00 C ATOM 780 O SER A 48 11.112 -4.141 1.473 1.00 0.00 O ATOM 781 CB SER A 48 12.421 -7.332 1.619 1.00 0.00 C ATOM 782 OG SER A 48 13.185 -6.620 0.654 1.00 0.00 O ATOM 0 H SER A 48 9.905 -7.854 1.987 1.00 0.00 H new ATOM 0 HA SER A 48 11.881 -5.842 3.113 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.079 -7.768 2.371 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.891 -8.157 1.143 1.00 0.00 H new ATOM 0 HG SER A 48 13.825 -7.229 0.230 1.00 0.00 H new ATOM 788 N LEU A 49 10.293 -5.750 0.199 1.00 0.00 N ATOM 789 CA LEU A 49 9.778 -4.751 -0.806 1.00 0.00 C ATOM 790 C LEU A 49 8.702 -3.830 -0.182 1.00 0.00 C ATOM 791 O LEU A 49 8.447 -2.757 -0.697 1.00 0.00 O ATOM 792 CB LEU A 49 9.177 -5.560 -1.975 1.00 0.00 C ATOM 793 CG LEU A 49 8.000 -6.424 -1.479 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.772 -6.180 -2.363 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.382 -7.909 -1.541 1.00 0.00 C ATOM 0 H LEU A 49 10.108 -6.728 -0.024 1.00 0.00 H new ATOM 0 HA LEU A 49 10.588 -4.106 -1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.835 -4.882 -2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.943 -6.197 -2.417 1.00 0.00 H new ATOM 0 HG LEU A 49 7.769 -6.152 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.942 -6.792 -2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.493 -5.127 -2.315 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.007 -6.447 -3.393 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.547 -8.515 -1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.620 -8.181 -2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.251 -8.088 -0.908 1.00 0.00 H new ATOM 807 N ILE A 50 8.071 -4.221 0.916 1.00 0.00 N ATOM 808 CA ILE A 50 7.026 -3.324 1.531 1.00 0.00 C ATOM 809 C ILE A 50 7.707 -2.123 2.208 1.00 0.00 C ATOM 810 O ILE A 50 7.368 -0.985 1.939 1.00 0.00 O ATOM 811 CB ILE A 50 6.273 -4.173 2.577 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.623 -5.393 1.899 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.190 -3.326 3.255 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.636 -4.943 0.815 1.00 0.00 C ATOM 0 H ILE A 50 8.232 -5.104 1.402 1.00 0.00 H new ATOM 0 HA ILE A 50 6.339 -2.938 0.778 1.00 0.00 H new ATOM 0 HB ILE A 50 6.985 -4.518 3.327 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.394 -6.025 1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.104 -5.997 2.644 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.663 -3.932 3.992 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.653 -2.473 3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.483 -2.971 2.505 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.186 -5.818 0.346 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.855 -4.331 1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.165 -4.359 0.061 1.00 0.00 H new ATOM 826 N ASP A 51 8.666 -2.362 3.083 1.00 0.00 N ATOM 827 CA ASP A 51 9.358 -1.207 3.765 1.00 0.00 C ATOM 828 C ASP A 51 10.024 -0.299 2.719 1.00 0.00 C ATOM 829 O ASP A 51 9.991 0.910 2.836 1.00 0.00 O ATOM 830 CB ASP A 51 10.424 -1.813 4.693 1.00 0.00 C ATOM 831 CG ASP A 51 9.760 -2.315 5.977 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.383 -2.216 7.020 1.00 0.00 O ATOM 833 OD2 ASP A 51 8.639 -2.789 5.894 1.00 0.00 O ATOM 0 H ASP A 51 8.995 -3.289 3.351 1.00 0.00 H new ATOM 0 HA ASP A 51 8.647 -0.602 4.328 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.934 -2.635 4.190 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.181 -1.066 4.931 1.00 0.00 H new ATOM 838 N LYS A 52 10.632 -0.868 1.695 1.00 0.00 N ATOM 839 CA LYS A 52 11.299 -0.008 0.647 1.00 0.00 C ATOM 840 C LYS A 52 10.295 0.995 0.041 1.00 0.00 C ATOM 841 O LYS A 52 10.672 2.090 -0.335 1.00 0.00 O ATOM 842 CB LYS A 52 11.813 -0.959 -0.446 1.00 0.00 C ATOM 843 CG LYS A 52 13.041 -0.344 -1.121 1.00 0.00 C ATOM 844 CD LYS A 52 14.206 -0.316 -0.130 1.00 0.00 C ATOM 845 CE LYS A 52 15.525 -0.174 -0.894 1.00 0.00 C ATOM 846 NZ LYS A 52 15.830 1.283 -0.865 1.00 0.00 N ATOM 0 H LYS A 52 10.696 -1.874 1.539 1.00 0.00 H new ATOM 0 HA LYS A 52 12.112 0.569 1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.069 -1.925 -0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.031 -1.139 -1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.313 -0.924 -2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.815 0.666 -1.461 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.085 0.515 0.566 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.214 -1.230 0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.319 -0.753 -0.423 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.430 -0.537 -1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.722 1.461 -1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.060 1.808 -1.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.922 1.599 0.122 1.00 0.00 H new ATOM 860 N THR A 53 9.028 0.641 -0.062 1.00 0.00 N ATOM 861 CA THR A 53 8.030 1.603 -0.653 1.00 0.00 C ATOM 862 C THR A 53 7.499 2.570 0.422 1.00 0.00 C ATOM 863 O THR A 53 7.227 3.720 0.133 1.00 0.00 O ATOM 864 CB THR A 53 6.882 0.748 -1.213 1.00 0.00 C ATOM 865 OG1 THR A 53 7.409 -0.224 -2.104 1.00 0.00 O ATOM 866 CG2 THR A 53 5.892 1.644 -1.959 1.00 0.00 C ATOM 0 H THR A 53 8.646 -0.258 0.233 1.00 0.00 H new ATOM 0 HA THR A 53 8.491 2.211 -1.432 1.00 0.00 H new ATOM 0 HB THR A 53 6.368 0.248 -0.392 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.722 -1.000 -1.594 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.079 1.036 -2.355 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.488 2.389 -1.274 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.403 2.146 -2.780 1.00 0.00 H new ATOM 874 N THR A 54 7.346 2.125 1.656 1.00 0.00 N ATOM 875 CA THR A 54 6.829 3.054 2.722 1.00 0.00 C ATOM 876 C THR A 54 7.991 3.860 3.326 1.00 0.00 C ATOM 877 O THR A 54 7.866 5.049 3.557 1.00 0.00 O ATOM 878 CB THR A 54 6.179 2.166 3.795 1.00 0.00 C ATOM 879 OG1 THR A 54 7.159 1.296 4.343 1.00 0.00 O ATOM 880 CG2 THR A 54 5.056 1.341 3.163 1.00 0.00 C ATOM 0 H THR A 54 7.553 1.176 1.966 1.00 0.00 H new ATOM 0 HA THR A 54 6.111 3.766 2.315 1.00 0.00 H new ATOM 0 HB THR A 54 5.766 2.792 4.586 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.747 0.730 5.029 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.595 0.711 3.924 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.306 2.010 2.742 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.467 0.713 2.372 1.00 0.00 H new ATOM 888 N ALA A 55 9.121 3.231 3.578 1.00 0.00 N ATOM 889 CA ALA A 55 10.285 3.992 4.166 1.00 0.00 C ATOM 890 C ALA A 55 10.690 5.156 3.242 1.00 0.00 C ATOM 891 O ALA A 55 11.093 6.204 3.710 1.00 0.00 O ATOM 892 CB ALA A 55 11.448 2.994 4.293 1.00 0.00 C ATOM 0 H ALA A 55 9.289 2.240 3.406 1.00 0.00 H new ATOM 0 HA ALA A 55 10.020 4.416 5.134 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.317 3.499 4.715 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.153 2.173 4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.700 2.602 3.308 1.00 0.00 H new ATOM 898 N ALA A 56 10.587 4.989 1.936 1.00 0.00 N ATOM 899 CA ALA A 56 10.972 6.109 1.007 1.00 0.00 C ATOM 900 C ALA A 56 9.763 7.017 0.711 1.00 0.00 C ATOM 901 O ALA A 56 9.925 8.205 0.507 1.00 0.00 O ATOM 902 CB ALA A 56 11.467 5.443 -0.285 1.00 0.00 C ATOM 0 H ALA A 56 10.258 4.138 1.480 1.00 0.00 H new ATOM 0 HA ALA A 56 11.741 6.739 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.762 6.211 -1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.324 4.807 -0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.667 4.837 -0.712 1.00 0.00 H new ATOM 908 N PHE A 57 8.554 6.478 0.673 1.00 0.00 N ATOM 909 CA PHE A 57 7.344 7.346 0.375 1.00 0.00 C ATOM 910 C PHE A 57 7.342 8.608 1.262 1.00 0.00 C ATOM 911 O PHE A 57 6.971 9.678 0.815 1.00 0.00 O ATOM 912 CB PHE A 57 6.088 6.495 0.673 1.00 0.00 C ATOM 913 CG PHE A 57 5.362 6.182 -0.615 1.00 0.00 C ATOM 914 CD1 PHE A 57 6.047 5.582 -1.678 1.00 0.00 C ATOM 915 CD2 PHE A 57 4.003 6.493 -0.744 1.00 0.00 C ATOM 916 CE1 PHE A 57 5.372 5.293 -2.871 1.00 0.00 C ATOM 917 CE2 PHE A 57 3.329 6.204 -1.935 1.00 0.00 C ATOM 918 CZ PHE A 57 4.013 5.604 -3.000 1.00 0.00 C ATOM 0 H PHE A 57 8.352 5.491 0.832 1.00 0.00 H new ATOM 0 HA PHE A 57 7.362 7.674 -0.664 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.375 5.570 1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 57 5.426 7.033 1.352 1.00 0.00 H new ATOM 0 HD1 PHE A 57 7.095 5.342 -1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 57 3.475 6.956 0.076 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.900 4.830 -3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 57 2.281 6.444 -2.034 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.493 5.381 -3.920 1.00 0.00 H new ATOM 928 N GLN A 58 7.749 8.495 2.511 1.00 0.00 N ATOM 929 CA GLN A 58 7.762 9.693 3.403 1.00 0.00 C ATOM 930 C GLN A 58 9.197 9.995 3.871 1.00 0.00 C ATOM 931 O GLN A 58 9.774 10.996 3.489 1.00 0.00 O ATOM 932 CB GLN A 58 6.871 9.318 4.588 1.00 0.00 C ATOM 933 CG GLN A 58 5.423 9.704 4.283 1.00 0.00 C ATOM 934 CD GLN A 58 4.480 8.942 5.223 1.00 0.00 C ATOM 935 OE1 GLN A 58 3.727 8.095 4.785 1.00 0.00 O ATOM 936 NE2 GLN A 58 4.487 9.204 6.508 1.00 0.00 N ATOM 0 H GLN A 58 8.069 7.628 2.943 1.00 0.00 H new ATOM 0 HA GLN A 58 7.403 10.589 2.896 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.939 8.248 4.783 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.212 9.829 5.489 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.288 10.778 4.408 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.185 9.472 3.245 1.00 0.00 H new ATOM 0 HE21 GLN A 58 5.117 9.914 6.880 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.862 8.698 7.135 1.00 0.00 H new ATOM 945 N GLN A 59 9.780 9.143 4.694 1.00 0.00 N ATOM 946 CA GLN A 59 11.181 9.403 5.171 1.00 0.00 C ATOM 947 C GLN A 59 11.740 8.181 5.923 1.00 0.00 C ATOM 948 O GLN A 59 12.734 7.605 5.522 1.00 0.00 O ATOM 949 CB GLN A 59 11.064 10.604 6.116 1.00 0.00 C ATOM 950 CG GLN A 59 12.224 11.571 5.866 1.00 0.00 C ATOM 951 CD GLN A 59 11.740 13.015 6.056 1.00 0.00 C ATOM 952 OE1 GLN A 59 11.395 13.407 7.152 1.00 0.00 O ATOM 953 NE2 GLN A 59 11.697 13.830 5.031 1.00 0.00 N ATOM 0 H GLN A 59 9.350 8.290 5.051 1.00 0.00 H new ATOM 0 HA GLN A 59 11.861 9.596 4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 59 10.113 11.113 5.957 1.00 0.00 H new ATOM 0 HB3 GLN A 59 11.076 10.266 7.152 1.00 0.00 H new ATOM 0 HG2 GLN A 59 13.043 11.358 6.553 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.612 11.437 4.856 1.00 0.00 H new ATOM 0 HE21 GLN A 59 11.986 13.505 4.108 1.00 0.00 H new ATOM 0 HE22 GLN A 59 11.375 14.790 5.156 1.00 0.00 H new ATOM 962 N GLY A 60 11.111 7.778 7.010 1.00 0.00 N ATOM 963 CA GLY A 60 11.616 6.596 7.774 1.00 0.00 C ATOM 964 C GLY A 60 10.439 5.854 8.428 1.00 0.00 C ATOM 965 O GLY A 60 10.024 4.813 7.957 1.00 0.00 O ATOM 0 H GLY A 60 10.275 8.218 7.395 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.155 5.924 7.106 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.322 6.921 8.538 1.00 0.00 H new ATOM 969 N LYS A 61 9.898 6.380 9.510 1.00 0.00 N ATOM 970 CA LYS A 61 8.752 5.697 10.181 1.00 0.00 C ATOM 971 C LYS A 61 7.705 6.725 10.617 1.00 0.00 C ATOM 972 O LYS A 61 7.999 7.496 11.516 1.00 0.00 O ATOM 973 CB LYS A 61 9.364 5.004 11.400 1.00 0.00 C ATOM 974 CG LYS A 61 9.840 3.604 11.008 1.00 0.00 C ATOM 975 CD LYS A 61 11.099 3.251 11.804 1.00 0.00 C ATOM 976 CE LYS A 61 12.017 2.378 10.945 1.00 0.00 C ATOM 977 NZ LYS A 61 12.820 1.589 11.921 1.00 0.00 N ATOM 978 OXT LYS A 61 6.628 6.724 10.044 1.00 0.00 O ATOM 0 H LYS A 61 10.203 7.248 9.950 1.00 0.00 H new ATOM 0 HA LYS A 61 8.247 4.991 9.521 1.00 0.00 H new ATOM 0 HB2 LYS A 61 10.200 5.590 11.783 1.00 0.00 H new ATOM 0 HB3 LYS A 61 8.628 4.938 12.201 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.056 2.873 11.205 1.00 0.00 H new ATOM 0 HG3 LYS A 61 10.050 3.566 9.939 1.00 0.00 H new ATOM 0 HD2 LYS A 61 11.620 4.160 12.103 1.00 0.00 H new ATOM 0 HD3 LYS A 61 10.828 2.723 12.718 1.00 0.00 H new ATOM 0 HE2 LYS A 61 11.441 1.726 10.289 1.00 0.00 H new ATOM 0 HE3 LYS A 61 12.658 2.987 10.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 13.475 0.965 11.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 13.363 2.236 12.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 12.184 1.014 12.510 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.734 2.067 -0.011 1.00 0.00 ZN