USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 485 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 Single : A 1 MET CE :methyl 169:sc= -1.14 (180deg=-1.35) USER MOD Single : A 1 MET N :NH3+ -156:sc= -0.7 (180deg=-2.43!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -1.43! C(o=-1.4!,f=-4.1!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.276 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 6:sc= 0.578 USER MOD Single : A 28 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0124) USER MOD Single : A 30 SER OG : rot -73:sc= -1.35 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0.00416 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= -0.372 USER MOD Single : A 61 THR OG1 : rot 142:sc= 0.46 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -9.72! C(o=-9.7!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.360 12.401 -1.775 1.00 0.00 N ATOM 2 CA MET A 1 11.469 11.335 -1.230 1.00 0.00 C ATOM 3 C MET A 1 11.144 10.310 -2.321 1.00 0.00 C ATOM 4 O MET A 1 11.045 10.639 -3.486 1.00 0.00 O ATOM 5 CB MET A 1 10.201 12.064 -0.785 1.00 0.00 C ATOM 6 CG MET A 1 10.581 13.334 -0.022 1.00 0.00 C ATOM 7 SD MET A 1 9.089 14.301 0.321 1.00 0.00 S ATOM 8 CE MET A 1 8.997 13.951 2.094 1.00 0.00 C ATOM 0 H1 MET A 1 12.893 12.839 -0.997 1.00 0.00 H new ATOM 0 H2 MET A 1 13.024 11.983 -2.458 1.00 0.00 H new ATOM 0 H3 MET A 1 11.784 13.125 -2.251 1.00 0.00 H new ATOM 0 HA MET A 1 11.933 10.790 -0.408 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.592 12.317 -1.652 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.599 11.413 -0.151 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.082 13.075 0.911 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.284 13.926 -0.607 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.258 14.605 2.556 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.706 12.911 2.245 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.972 14.125 2.550 1.00 0.00 H new ATOM 20 N LYS A 2 10.979 9.069 -1.952 1.00 0.00 N ATOM 21 CA LYS A 2 10.660 8.025 -2.970 1.00 0.00 C ATOM 22 C LYS A 2 9.793 6.927 -2.347 1.00 0.00 C ATOM 23 O LYS A 2 9.689 6.812 -1.144 1.00 0.00 O ATOM 24 CB LYS A 2 12.013 7.458 -3.398 1.00 0.00 C ATOM 25 CG LYS A 2 12.933 8.598 -3.838 1.00 0.00 C ATOM 26 CD LYS A 2 14.107 8.026 -4.637 1.00 0.00 C ATOM 27 CE LYS A 2 14.574 9.057 -5.667 1.00 0.00 C ATOM 28 NZ LYS A 2 15.025 8.255 -6.840 1.00 0.00 N ATOM 0 H LYS A 2 11.051 8.732 -0.992 1.00 0.00 H new ATOM 0 HA LYS A 2 10.103 8.431 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.466 6.910 -2.572 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.879 6.749 -4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.379 9.313 -4.446 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.301 9.139 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.927 7.770 -3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.806 7.106 -5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 2 13.766 9.736 -5.940 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.385 9.669 -5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.360 8.894 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.799 7.623 -6.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.231 7.688 -7.199 1.00 0.00 H new ATOM 42 N CYS A 3 9.173 6.118 -3.160 1.00 0.00 N ATOM 43 CA CYS A 3 8.317 5.025 -2.615 1.00 0.00 C ATOM 44 C CYS A 3 8.484 3.763 -3.464 1.00 0.00 C ATOM 45 O CYS A 3 8.214 3.761 -4.648 1.00 0.00 O ATOM 46 CB CYS A 3 6.885 5.557 -2.715 1.00 0.00 C ATOM 47 SG CYS A 3 5.816 4.658 -1.561 1.00 0.00 S ATOM 0 H CYS A 3 9.221 6.165 -4.178 1.00 0.00 H new ATOM 0 HA CYS A 3 8.579 4.759 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.866 6.623 -2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.515 5.442 -3.734 1.00 0.00 H new ATOM 52 N LYS A 4 8.937 2.695 -2.872 1.00 0.00 N ATOM 53 CA LYS A 4 9.131 1.439 -3.649 1.00 0.00 C ATOM 54 C LYS A 4 7.796 0.720 -3.853 1.00 0.00 C ATOM 55 O LYS A 4 6.953 0.689 -2.980 1.00 0.00 O ATOM 56 CB LYS A 4 10.073 0.590 -2.794 1.00 0.00 C ATOM 57 CG LYS A 4 9.365 0.190 -1.499 1.00 0.00 C ATOM 58 CD LYS A 4 10.317 -0.633 -0.629 1.00 0.00 C ATOM 59 CE LYS A 4 9.508 -1.499 0.338 1.00 0.00 C ATOM 60 NZ LYS A 4 9.846 -2.902 -0.028 1.00 0.00 N ATOM 0 H LYS A 4 9.182 2.637 -1.883 1.00 0.00 H new ATOM 0 HA LYS A 4 9.537 1.630 -4.643 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.378 -0.300 -3.344 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.980 1.151 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.041 1.080 -0.960 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.470 -0.389 -1.726 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.947 -1.263 -1.257 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.981 0.028 -0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.772 -1.287 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.439 -1.311 0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.329 -3.557 0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.577 -3.077 -1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.869 -3.053 0.085 1.00 0.00 H new ATOM 74 N ILE A 5 7.601 0.139 -5.006 1.00 0.00 N ATOM 75 CA ILE A 5 6.324 -0.581 -5.279 1.00 0.00 C ATOM 76 C ILE A 5 6.615 -1.972 -5.849 1.00 0.00 C ATOM 77 O ILE A 5 7.228 -2.114 -6.889 1.00 0.00 O ATOM 78 CB ILE A 5 5.597 0.279 -6.313 1.00 0.00 C ATOM 79 CG1 ILE A 5 5.179 1.605 -5.671 1.00 0.00 C ATOM 80 CG2 ILE A 5 4.351 -0.461 -6.806 1.00 0.00 C ATOM 81 CD1 ILE A 5 5.722 2.768 -6.503 1.00 0.00 C ATOM 0 H ILE A 5 8.273 0.132 -5.773 1.00 0.00 H new ATOM 0 HA ILE A 5 5.729 -0.724 -4.377 1.00 0.00 H new ATOM 0 HB ILE A 5 6.262 0.475 -7.154 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.092 1.665 -5.609 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.560 1.664 -4.652 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.832 0.151 -7.543 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.646 -1.406 -7.262 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.687 -0.656 -5.964 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.425 3.712 -6.046 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.810 2.711 -6.542 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.319 2.711 -7.514 1.00 0.00 H new ATOM 93 N CYS A 6 6.178 -3.000 -5.173 1.00 0.00 N ATOM 94 CA CYS A 6 6.424 -4.384 -5.671 1.00 0.00 C ATOM 95 C CYS A 6 5.363 -5.337 -5.115 1.00 0.00 C ATOM 96 O CYS A 6 5.555 -6.535 -5.067 1.00 0.00 O ATOM 97 CB CYS A 6 7.812 -4.754 -5.141 1.00 0.00 C ATOM 98 SG CYS A 6 8.536 -6.045 -6.185 1.00 0.00 S ATOM 0 H CYS A 6 5.660 -2.941 -4.296 1.00 0.00 H new ATOM 0 HA CYS A 6 6.374 -4.450 -6.758 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.456 -3.875 -5.133 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.738 -5.104 -4.111 1.00 0.00 H new ATOM 103 N ASN A 7 4.244 -4.815 -4.692 1.00 0.00 N ATOM 104 CA ASN A 7 3.177 -5.696 -4.137 1.00 0.00 C ATOM 105 C ASN A 7 3.772 -6.641 -3.091 1.00 0.00 C ATOM 106 O ASN A 7 4.081 -7.782 -3.373 1.00 0.00 O ATOM 107 CB ASN A 7 2.649 -6.485 -5.336 1.00 0.00 C ATOM 108 CG ASN A 7 1.503 -7.392 -4.884 1.00 0.00 C ATOM 109 OD1 ASN A 7 1.558 -7.976 -3.820 1.00 0.00 O ATOM 110 ND2 ASN A 7 0.459 -7.537 -5.653 1.00 0.00 N ATOM 0 H ASN A 7 4.023 -3.819 -4.706 1.00 0.00 H new ATOM 0 HA ASN A 7 2.386 -5.131 -3.645 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.302 -5.801 -6.111 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.449 -7.082 -5.773 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.310 -8.140 -5.361 1.00 0.00 H new ATOM 0 HD22 ASN A 7 0.412 -7.047 -6.546 1.00 0.00 H new ATOM 117 N PHE A 8 3.940 -6.173 -1.885 1.00 0.00 N ATOM 118 CA PHE A 8 4.521 -7.040 -0.820 1.00 0.00 C ATOM 119 C PHE A 8 3.919 -8.446 -0.888 1.00 0.00 C ATOM 120 O PHE A 8 2.928 -8.678 -1.553 1.00 0.00 O ATOM 121 CB PHE A 8 4.142 -6.358 0.495 1.00 0.00 C ATOM 122 CG PHE A 8 5.305 -6.434 1.453 1.00 0.00 C ATOM 123 CD1 PHE A 8 6.303 -5.453 1.421 1.00 0.00 C ATOM 124 CD2 PHE A 8 5.385 -7.485 2.374 1.00 0.00 C ATOM 125 CE1 PHE A 8 7.382 -5.523 2.310 1.00 0.00 C ATOM 126 CE2 PHE A 8 6.463 -7.555 3.263 1.00 0.00 C ATOM 127 CZ PHE A 8 7.463 -6.574 3.232 1.00 0.00 C ATOM 0 H PHE A 8 3.700 -5.227 -1.590 1.00 0.00 H new ATOM 0 HA PHE A 8 5.600 -7.154 -0.926 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.874 -5.317 0.313 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.267 -6.842 0.929 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.241 -4.642 0.710 1.00 0.00 H new ATOM 0 HD2 PHE A 8 4.615 -8.242 2.398 1.00 0.00 H new ATOM 0 HE1 PHE A 8 8.152 -4.766 2.285 1.00 0.00 H new ATOM 0 HE2 PHE A 8 6.524 -8.366 3.974 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.295 -6.628 3.918 1.00 0.00 H new ATOM 137 N ASP A 9 4.517 -9.388 -0.203 1.00 0.00 N ATOM 138 CA ASP A 9 3.996 -10.792 -0.213 1.00 0.00 C ATOM 139 C ASP A 9 4.304 -11.476 -1.551 1.00 0.00 C ATOM 140 O ASP A 9 4.021 -12.642 -1.735 1.00 0.00 O ATOM 141 CB ASP A 9 2.484 -10.668 -0.008 1.00 0.00 C ATOM 142 CG ASP A 9 2.031 -11.664 1.061 1.00 0.00 C ATOM 143 OD1 ASP A 9 2.852 -12.034 1.884 1.00 0.00 O ATOM 144 OD2 ASP A 9 0.870 -12.040 1.039 1.00 0.00 O ATOM 0 H ASP A 9 5.350 -9.245 0.368 1.00 0.00 H new ATOM 0 HA ASP A 9 4.462 -11.399 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.229 -9.652 0.295 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.962 -10.862 -0.945 1.00 0.00 H new ATOM 149 N THR A 10 4.885 -10.763 -2.481 1.00 0.00 N ATOM 150 CA THR A 10 5.212 -11.374 -3.802 1.00 0.00 C ATOM 151 C THR A 10 5.751 -10.303 -4.753 1.00 0.00 C ATOM 152 O THR A 10 5.062 -9.849 -5.646 1.00 0.00 O ATOM 153 CB THR A 10 3.886 -11.929 -4.324 1.00 0.00 C ATOM 154 OG1 THR A 10 4.021 -12.258 -5.700 1.00 0.00 O ATOM 155 CG2 THR A 10 2.790 -10.876 -4.156 1.00 0.00 C ATOM 0 H THR A 10 5.147 -9.782 -2.381 1.00 0.00 H new ATOM 0 HA THR A 10 5.974 -12.149 -3.722 1.00 0.00 H new ATOM 0 HB THR A 10 3.619 -12.823 -3.760 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.172 -12.615 -6.036 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.845 -11.272 -4.528 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.687 -10.623 -3.101 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.056 -9.981 -4.719 1.00 0.00 H new ATOM 163 N CYS A 11 6.975 -9.890 -4.568 1.00 0.00 N ATOM 164 CA CYS A 11 7.547 -8.843 -5.461 1.00 0.00 C ATOM 165 C CYS A 11 7.261 -9.179 -6.927 1.00 0.00 C ATOM 166 O CYS A 11 7.982 -9.928 -7.555 1.00 0.00 O ATOM 167 CB CYS A 11 9.051 -8.860 -5.188 1.00 0.00 C ATOM 168 SG CYS A 11 9.628 -7.166 -4.907 1.00 0.00 S ATOM 0 H CYS A 11 7.602 -10.231 -3.839 1.00 0.00 H new ATOM 0 HA CYS A 11 7.112 -7.861 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.267 -9.479 -4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.580 -9.301 -6.032 1.00 0.00 H new ATOM 173 N ARG A 12 6.215 -8.625 -7.476 1.00 0.00 N ATOM 174 CA ARG A 12 5.882 -8.907 -8.902 1.00 0.00 C ATOM 175 C ARG A 12 6.266 -7.712 -9.775 1.00 0.00 C ATOM 176 O ARG A 12 6.462 -7.836 -10.967 1.00 0.00 O ATOM 177 CB ARG A 12 4.367 -9.118 -8.921 1.00 0.00 C ATOM 178 CG ARG A 12 4.057 -10.605 -8.744 1.00 0.00 C ATOM 179 CD ARG A 12 2.713 -10.926 -9.401 1.00 0.00 C ATOM 180 NE ARG A 12 2.997 -12.064 -10.317 1.00 0.00 N ATOM 181 CZ ARG A 12 3.021 -11.871 -11.608 1.00 0.00 C ATOM 182 NH1 ARG A 12 1.968 -11.398 -12.216 1.00 0.00 N ATOM 183 NH2 ARG A 12 4.098 -12.151 -12.289 1.00 0.00 N ATOM 0 H ARG A 12 5.576 -7.989 -6.999 1.00 0.00 H new ATOM 0 HA ARG A 12 6.418 -9.773 -9.290 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.899 -8.541 -8.124 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.951 -8.758 -9.862 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.847 -11.208 -9.192 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.026 -10.858 -7.684 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.964 -11.195 -8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.325 -10.066 -9.947 1.00 0.00 H new ATOM 0 HE ARG A 12 3.173 -12.994 -9.937 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.127 -11.179 -11.683 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.986 -11.247 -13.225 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.921 -12.521 -11.813 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.117 -12.000 -13.298 1.00 0.00 H new ATOM 197 N ALA A 13 6.375 -6.557 -9.185 1.00 0.00 N ATOM 198 CA ALA A 13 6.748 -5.347 -9.971 1.00 0.00 C ATOM 199 C ALA A 13 8.234 -5.032 -9.783 1.00 0.00 C ATOM 200 O ALA A 13 9.064 -5.399 -10.591 1.00 0.00 O ATOM 201 CB ALA A 13 5.885 -4.223 -9.398 1.00 0.00 C ATOM 0 H ALA A 13 6.222 -6.396 -8.189 1.00 0.00 H new ATOM 0 HA ALA A 13 6.585 -5.482 -11.040 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.101 -3.294 -9.925 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.832 -4.474 -9.521 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.107 -4.098 -8.338 1.00 0.00 H new ATOM 207 N GLY A 14 8.575 -4.355 -8.721 1.00 0.00 N ATOM 208 CA GLY A 14 10.004 -4.016 -8.480 1.00 0.00 C ATOM 209 C GLY A 14 10.292 -2.616 -9.023 1.00 0.00 C ATOM 210 O GLY A 14 11.354 -2.350 -9.551 1.00 0.00 O ATOM 0 H GLY A 14 7.924 -4.022 -8.010 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.224 -4.057 -7.413 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.650 -4.747 -8.967 1.00 0.00 H new ATOM 214 N GLU A 15 9.354 -1.718 -8.897 1.00 0.00 N ATOM 215 CA GLU A 15 9.573 -0.333 -9.405 1.00 0.00 C ATOM 216 C GLU A 15 9.256 0.682 -8.306 1.00 0.00 C ATOM 217 O GLU A 15 8.311 0.528 -7.562 1.00 0.00 O ATOM 218 CB GLU A 15 8.598 -0.181 -10.573 1.00 0.00 C ATOM 219 CG GLU A 15 7.174 -0.456 -10.088 1.00 0.00 C ATOM 220 CD GLU A 15 6.304 0.778 -10.334 1.00 0.00 C ATOM 221 OE1 GLU A 15 6.299 1.655 -9.486 1.00 0.00 O ATOM 222 OE2 GLU A 15 5.656 0.824 -11.367 1.00 0.00 O ATOM 0 H GLU A 15 8.445 -1.883 -8.464 1.00 0.00 H new ATOM 0 HA GLU A 15 10.605 -0.161 -9.712 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.664 0.825 -10.987 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.861 -0.873 -11.373 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.760 -1.317 -10.613 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.181 -0.703 -9.026 1.00 0.00 H new ATOM 229 N LEU A 16 10.043 1.717 -8.192 1.00 0.00 N ATOM 230 CA LEU A 16 9.782 2.732 -7.130 1.00 0.00 C ATOM 231 C LEU A 16 9.137 3.982 -7.735 1.00 0.00 C ATOM 232 O LEU A 16 8.854 4.038 -8.917 1.00 0.00 O ATOM 233 CB LEU A 16 11.156 3.073 -6.539 1.00 0.00 C ATOM 234 CG LEU A 16 12.044 1.823 -6.490 1.00 0.00 C ATOM 235 CD1 LEU A 16 13.293 2.122 -5.661 1.00 0.00 C ATOM 236 CD2 LEU A 16 11.281 0.664 -5.844 1.00 0.00 C ATOM 0 H LEU A 16 10.852 1.904 -8.785 1.00 0.00 H new ATOM 0 HA LEU A 16 9.098 2.355 -6.370 1.00 0.00 H new ATOM 0 HB2 LEU A 16 11.636 3.844 -7.141 1.00 0.00 H new ATOM 0 HB3 LEU A 16 11.036 3.481 -5.535 1.00 0.00 H new ATOM 0 HG LEU A 16 12.327 1.547 -7.506 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.926 1.235 -5.624 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.845 2.943 -6.118 1.00 0.00 H new ATOM 0 HD13 LEU A 16 13.000 2.401 -4.649 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.919 -0.219 -5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.993 0.939 -4.829 1.00 0.00 H new ATOM 0 HD23 LEU A 16 10.387 0.446 -6.429 1.00 0.00 H new ATOM 248 N LYS A 17 8.901 4.985 -6.935 1.00 0.00 N ATOM 249 CA LYS A 17 8.274 6.233 -7.456 1.00 0.00 C ATOM 250 C LYS A 17 8.554 7.393 -6.497 1.00 0.00 C ATOM 251 O LYS A 17 9.360 7.283 -5.595 1.00 0.00 O ATOM 252 CB LYS A 17 6.777 5.931 -7.513 1.00 0.00 C ATOM 253 CG LYS A 17 6.280 6.073 -8.952 1.00 0.00 C ATOM 254 CD LYS A 17 4.752 5.991 -8.975 1.00 0.00 C ATOM 255 CE LYS A 17 4.197 7.019 -9.965 1.00 0.00 C ATOM 256 NZ LYS A 17 2.823 7.320 -9.475 1.00 0.00 N ATOM 0 H LYS A 17 9.116 4.994 -5.938 1.00 0.00 H new ATOM 0 HA LYS A 17 8.665 6.521 -8.432 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.585 4.922 -7.149 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.233 6.614 -6.860 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.610 7.024 -9.370 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.706 5.286 -9.575 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.436 4.988 -9.261 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.353 6.179 -7.978 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.814 7.918 -9.989 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.176 6.620 -10.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.376 8.018 -10.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.257 6.447 -9.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.875 7.705 -8.510 1.00 0.00 H new ATOM 270 N VAL A 18 7.902 8.506 -6.686 1.00 0.00 N ATOM 271 CA VAL A 18 8.138 9.666 -5.787 1.00 0.00 C ATOM 272 C VAL A 18 6.822 10.130 -5.158 1.00 0.00 C ATOM 273 O VAL A 18 5.828 10.310 -5.835 1.00 0.00 O ATOM 274 CB VAL A 18 8.710 10.744 -6.702 1.00 0.00 C ATOM 275 CG1 VAL A 18 9.930 10.190 -7.442 1.00 0.00 C ATOM 276 CG2 VAL A 18 7.648 11.171 -7.719 1.00 0.00 C ATOM 0 H VAL A 18 7.216 8.661 -7.425 1.00 0.00 H new ATOM 0 HA VAL A 18 8.808 9.427 -4.961 1.00 0.00 H new ATOM 0 HB VAL A 18 9.006 11.606 -6.104 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.339 10.960 -8.096 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.688 9.888 -6.719 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.633 9.327 -8.039 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.058 11.941 -8.372 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.350 10.310 -8.317 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.779 11.566 -7.193 1.00 0.00 H new ATOM 286 N CYS A 19 6.806 10.326 -3.867 1.00 0.00 N ATOM 287 CA CYS A 19 5.553 10.778 -3.195 1.00 0.00 C ATOM 288 C CYS A 19 5.857 11.268 -1.776 1.00 0.00 C ATOM 289 O CYS A 19 6.931 11.763 -1.497 1.00 0.00 O ATOM 290 CB CYS A 19 4.655 9.542 -3.157 1.00 0.00 C ATOM 291 SG CYS A 19 3.042 9.947 -3.870 1.00 0.00 S ATOM 0 H CYS A 19 7.606 10.193 -3.249 1.00 0.00 H new ATOM 0 HA CYS A 19 5.080 11.608 -3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.117 8.727 -3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.535 9.198 -2.130 1.00 0.00 H new ATOM 296 N ALA A 20 4.917 11.139 -0.878 1.00 0.00 N ATOM 297 CA ALA A 20 5.151 11.603 0.522 1.00 0.00 C ATOM 298 C ALA A 20 5.631 13.056 0.521 1.00 0.00 C ATOM 299 O ALA A 20 6.348 13.485 1.403 1.00 0.00 O ATOM 300 CB ALA A 20 6.240 10.680 1.073 1.00 0.00 C ATOM 0 H ALA A 20 3.998 10.733 -1.052 1.00 0.00 H new ATOM 0 HA ALA A 20 4.244 11.566 1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.468 10.959 2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.890 9.648 1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.139 10.774 0.464 1.00 0.00 H new ATOM 306 N SER A 21 5.242 13.817 -0.465 1.00 0.00 N ATOM 307 CA SER A 21 5.676 15.241 -0.526 1.00 0.00 C ATOM 308 C SER A 21 5.135 16.014 0.679 1.00 0.00 C ATOM 309 O SER A 21 5.809 16.181 1.675 1.00 0.00 O ATOM 310 CB SER A 21 5.077 15.783 -1.823 1.00 0.00 C ATOM 311 OG SER A 21 5.975 15.531 -2.896 1.00 0.00 O ATOM 0 H SER A 21 4.642 13.514 -1.232 1.00 0.00 H new ATOM 0 HA SER A 21 6.761 15.341 -0.505 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.115 15.309 -2.019 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.892 16.853 -1.732 1.00 0.00 H new ATOM 0 HG SER A 21 5.593 15.876 -3.730 1.00 0.00 H new ATOM 317 N GLY A 22 3.922 16.491 0.595 1.00 0.00 N ATOM 318 CA GLY A 22 3.344 17.257 1.736 1.00 0.00 C ATOM 319 C GLY A 22 2.009 16.633 2.155 1.00 0.00 C ATOM 320 O GLY A 22 1.790 16.337 3.312 1.00 0.00 O ATOM 0 H GLY A 22 3.308 16.384 -0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.038 17.254 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.196 18.298 1.449 1.00 0.00 H new ATOM 324 N GLU A 23 1.116 16.434 1.224 1.00 0.00 N ATOM 325 CA GLU A 23 -0.204 15.832 1.577 1.00 0.00 C ATOM 326 C GLU A 23 -0.425 14.533 0.795 1.00 0.00 C ATOM 327 O GLU A 23 -1.482 13.936 0.854 1.00 0.00 O ATOM 328 CB GLU A 23 -1.238 16.884 1.175 1.00 0.00 C ATOM 329 CG GLU A 23 -1.791 17.560 2.432 1.00 0.00 C ATOM 330 CD GLU A 23 -1.961 19.058 2.175 1.00 0.00 C ATOM 331 OE1 GLU A 23 -2.659 19.403 1.235 1.00 0.00 O ATOM 332 OE2 GLU A 23 -1.391 19.836 2.923 1.00 0.00 O ATOM 0 H GLU A 23 1.241 16.661 0.237 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.271 15.577 2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.782 17.627 0.520 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.048 16.418 0.613 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.749 17.116 2.705 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.115 17.399 3.271 1.00 0.00 H new ATOM 339 N LYS A 24 0.563 14.089 0.069 1.00 0.00 N ATOM 340 CA LYS A 24 0.409 12.826 -0.708 1.00 0.00 C ATOM 341 C LYS A 24 1.200 11.699 -0.038 1.00 0.00 C ATOM 342 O LYS A 24 2.411 11.650 -0.113 1.00 0.00 O ATOM 343 CB LYS A 24 0.985 13.139 -2.091 1.00 0.00 C ATOM 344 CG LYS A 24 -0.107 13.748 -2.972 1.00 0.00 C ATOM 345 CD LYS A 24 0.524 14.324 -4.242 1.00 0.00 C ATOM 346 CE LYS A 24 0.265 15.831 -4.303 1.00 0.00 C ATOM 347 NZ LYS A 24 1.465 16.400 -4.976 1.00 0.00 N ATOM 0 H LYS A 24 1.471 14.546 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.629 12.497 -0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.822 13.831 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.372 12.229 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.845 12.989 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.634 14.531 -2.427 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.596 14.128 -4.249 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.105 13.836 -5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.644 16.053 -4.862 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.136 16.250 -3.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.362 17.432 -5.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.314 16.178 -4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.558 15.988 -5.926 1.00 0.00 H new ATOM 361 N TYR A 25 0.526 10.797 0.625 1.00 0.00 N ATOM 362 CA TYR A 25 1.242 9.682 1.306 1.00 0.00 C ATOM 363 C TYR A 25 1.059 8.375 0.530 1.00 0.00 C ATOM 364 O TYR A 25 0.029 8.136 -0.068 1.00 0.00 O ATOM 365 CB TYR A 25 0.587 9.577 2.683 1.00 0.00 C ATOM 366 CG TYR A 25 0.428 10.954 3.283 1.00 0.00 C ATOM 367 CD1 TYR A 25 1.348 11.963 2.974 1.00 0.00 C ATOM 368 CD2 TYR A 25 -0.641 11.223 4.146 1.00 0.00 C ATOM 369 CE1 TYR A 25 1.200 13.240 3.530 1.00 0.00 C ATOM 370 CE2 TYR A 25 -0.790 12.499 4.702 1.00 0.00 C ATOM 371 CZ TYR A 25 0.131 13.507 4.394 1.00 0.00 C ATOM 372 OH TYR A 25 -0.014 14.766 4.942 1.00 0.00 O ATOM 0 H TYR A 25 -0.489 10.785 0.724 1.00 0.00 H new ATOM 0 HA TYR A 25 2.315 9.863 1.372 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.386 9.094 2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 25 1.195 8.953 3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.172 11.757 2.307 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.352 10.445 4.383 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.910 14.018 3.292 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.615 12.705 5.368 1.00 0.00 H new ATOM 0 HH TYR A 25 0.652 15.371 4.553 1.00 0.00 H new ATOM 382 N CYS A 26 2.046 7.519 0.547 1.00 0.00 N ATOM 383 CA CYS A 26 1.917 6.222 -0.178 1.00 0.00 C ATOM 384 C CYS A 26 0.906 5.330 0.547 1.00 0.00 C ATOM 385 O CYS A 26 1.165 4.833 1.625 1.00 0.00 O ATOM 386 CB CYS A 26 3.315 5.603 -0.132 1.00 0.00 C ATOM 387 SG CYS A 26 3.993 5.496 -1.809 1.00 0.00 S ATOM 0 H CYS A 26 2.933 7.661 1.030 1.00 0.00 H new ATOM 0 HA CYS A 26 1.565 6.344 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.969 6.206 0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.269 4.610 0.316 1.00 0.00 H new ATOM 392 N PHE A 27 -0.250 5.138 -0.027 1.00 0.00 N ATOM 393 CA PHE A 27 -1.280 4.294 0.644 1.00 0.00 C ATOM 394 C PHE A 27 -1.156 2.831 0.203 1.00 0.00 C ATOM 395 O PHE A 27 -1.151 2.522 -0.972 1.00 0.00 O ATOM 396 CB PHE A 27 -2.624 4.887 0.202 1.00 0.00 C ATOM 397 CG PHE A 27 -2.974 4.397 -1.185 1.00 0.00 C ATOM 398 CD1 PHE A 27 -3.678 3.198 -1.344 1.00 0.00 C ATOM 399 CD2 PHE A 27 -2.596 5.142 -2.309 1.00 0.00 C ATOM 400 CE1 PHE A 27 -4.002 2.742 -2.627 1.00 0.00 C ATOM 401 CE2 PHE A 27 -2.921 4.686 -3.592 1.00 0.00 C ATOM 402 CZ PHE A 27 -3.624 3.485 -3.752 1.00 0.00 C ATOM 0 H PHE A 27 -0.526 5.527 -0.929 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.170 4.296 1.728 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.406 4.601 0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.571 5.976 0.209 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.971 2.625 -0.477 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -2.054 6.068 -2.186 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.544 1.816 -2.749 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.630 5.260 -4.459 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.874 3.133 -4.742 1.00 0.00 H new ATOM 412 N LYS A 28 -1.070 1.930 1.142 1.00 0.00 N ATOM 413 CA LYS A 28 -0.961 0.487 0.787 1.00 0.00 C ATOM 414 C LYS A 28 -2.303 -0.205 1.036 1.00 0.00 C ATOM 415 O LYS A 28 -2.775 -0.279 2.153 1.00 0.00 O ATOM 416 CB LYS A 28 0.116 -0.072 1.718 1.00 0.00 C ATOM 417 CG LYS A 28 0.068 -1.601 1.700 1.00 0.00 C ATOM 418 CD LYS A 28 -0.194 -2.119 3.116 1.00 0.00 C ATOM 419 CE LYS A 28 1.118 -2.138 3.903 1.00 0.00 C ATOM 420 NZ LYS A 28 0.713 -2.361 5.318 1.00 0.00 N ATOM 0 H LYS A 28 -1.071 2.131 2.142 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.706 0.331 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.100 0.275 1.402 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.040 0.295 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.717 -1.943 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.009 -2.001 1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.923 -1.483 3.618 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.620 -3.121 3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.778 -2.931 3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.660 -1.199 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.534 -2.219 5.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.037 -1.688 5.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.359 -3.333 5.429 1.00 0.00 H new ATOM 434 N GLU A 29 -2.927 -0.704 0.003 1.00 0.00 N ATOM 435 CA GLU A 29 -4.244 -1.379 0.185 1.00 0.00 C ATOM 436 C GLU A 29 -4.062 -2.896 0.274 1.00 0.00 C ATOM 437 O GLU A 29 -3.794 -3.558 -0.709 1.00 0.00 O ATOM 438 CB GLU A 29 -5.052 -1.010 -1.059 1.00 0.00 C ATOM 439 CG GLU A 29 -6.523 -1.369 -0.839 1.00 0.00 C ATOM 440 CD GLU A 29 -7.315 -1.090 -2.118 1.00 0.00 C ATOM 441 OE1 GLU A 29 -6.699 -0.715 -3.101 1.00 0.00 O ATOM 442 OE2 GLU A 29 -8.523 -1.256 -2.091 1.00 0.00 O ATOM 0 H GLU A 29 -2.583 -0.674 -0.957 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.740 -1.068 1.104 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.954 0.056 -1.266 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.664 -1.541 -1.928 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.614 -2.420 -0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.930 -0.787 -0.012 1.00 0.00 H new ATOM 449 N SER A 30 -4.212 -3.452 1.445 1.00 0.00 N ATOM 450 CA SER A 30 -4.056 -4.926 1.597 1.00 0.00 C ATOM 451 C SER A 30 -5.412 -5.564 1.904 1.00 0.00 C ATOM 452 O SER A 30 -6.017 -5.294 2.923 1.00 0.00 O ATOM 453 CB SER A 30 -3.095 -5.106 2.771 1.00 0.00 C ATOM 454 OG SER A 30 -3.623 -4.447 3.915 1.00 0.00 O ATOM 0 H SER A 30 -4.436 -2.949 2.303 1.00 0.00 H new ATOM 0 HA SER A 30 -3.678 -5.400 0.691 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.953 -6.166 2.981 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.116 -4.697 2.521 1.00 0.00 H new ATOM 0 HG SER A 30 -3.532 -3.477 3.805 1.00 0.00 H new ATOM 460 N TRP A 31 -5.900 -6.403 1.030 1.00 0.00 N ATOM 461 CA TRP A 31 -7.222 -7.045 1.282 1.00 0.00 C ATOM 462 C TRP A 31 -7.075 -8.566 1.368 1.00 0.00 C ATOM 463 O TRP A 31 -6.237 -9.160 0.716 1.00 0.00 O ATOM 464 CB TRP A 31 -8.090 -6.651 0.085 1.00 0.00 C ATOM 465 CG TRP A 31 -7.553 -7.282 -1.159 1.00 0.00 C ATOM 466 CD1 TRP A 31 -7.568 -8.608 -1.428 1.00 0.00 C ATOM 467 CD2 TRP A 31 -6.930 -6.638 -2.308 1.00 0.00 C ATOM 468 NE1 TRP A 31 -6.993 -8.818 -2.669 1.00 0.00 N ATOM 469 CE2 TRP A 31 -6.584 -7.634 -3.250 1.00 0.00 C ATOM 470 CE3 TRP A 31 -6.634 -5.298 -2.620 1.00 0.00 C ATOM 471 CZ2 TRP A 31 -5.966 -7.313 -4.460 1.00 0.00 C ATOM 472 CZ3 TRP A 31 -6.013 -4.972 -3.836 1.00 0.00 C ATOM 473 CH2 TRP A 31 -5.679 -5.978 -4.754 1.00 0.00 C ATOM 0 H TRP A 31 -5.444 -6.670 0.158 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.660 -6.722 2.226 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -9.119 -6.969 0.250 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -8.105 -5.567 -0.024 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -7.964 -9.376 -0.780 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.885 -9.735 -3.102 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -6.886 -4.516 -1.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.712 -8.092 -5.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.791 -3.940 -4.066 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.200 -5.721 -5.687 1.00 0.00 H new ATOM 484 N ARG A 32 -7.888 -9.196 2.171 1.00 0.00 N ATOM 485 CA ARG A 32 -7.808 -10.678 2.311 1.00 0.00 C ATOM 486 C ARG A 32 -9.039 -11.333 1.677 1.00 0.00 C ATOM 487 O ARG A 32 -10.049 -10.694 1.458 1.00 0.00 O ATOM 488 CB ARG A 32 -7.782 -10.927 3.820 1.00 0.00 C ATOM 489 CG ARG A 32 -6.694 -11.951 4.151 1.00 0.00 C ATOM 490 CD ARG A 32 -6.668 -12.197 5.661 1.00 0.00 C ATOM 491 NE ARG A 32 -5.516 -11.397 6.162 1.00 0.00 N ATOM 492 CZ ARG A 32 -4.402 -11.992 6.491 1.00 0.00 C ATOM 493 NH1 ARG A 32 -4.419 -12.992 7.329 1.00 0.00 N ATOM 494 NH2 ARG A 32 -3.271 -11.587 5.982 1.00 0.00 N ATOM 0 H ARG A 32 -8.607 -8.747 2.738 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.934 -11.098 1.813 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.591 -9.994 4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.753 -11.291 4.156 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.886 -12.885 3.623 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.723 -11.588 3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.601 -11.881 6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.541 -13.256 5.886 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.598 -10.384 6.248 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.303 -13.309 7.727 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.548 -13.457 7.586 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.257 -10.805 5.327 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.400 -12.052 6.239 1.00 0.00 H new ATOM 508 N GLU A 33 -8.963 -12.601 1.381 1.00 0.00 N ATOM 509 CA GLU A 33 -10.131 -13.292 0.761 1.00 0.00 C ATOM 510 C GLU A 33 -9.939 -14.811 0.825 1.00 0.00 C ATOM 511 O GLU A 33 -9.017 -15.304 1.442 1.00 0.00 O ATOM 512 CB GLU A 33 -10.149 -12.813 -0.692 1.00 0.00 C ATOM 513 CG GLU A 33 -11.463 -12.083 -0.973 1.00 0.00 C ATOM 514 CD GLU A 33 -11.274 -11.127 -2.152 1.00 0.00 C ATOM 515 OE1 GLU A 33 -10.664 -10.089 -1.956 1.00 0.00 O ATOM 516 OE2 GLU A 33 -11.741 -11.449 -3.232 1.00 0.00 O ATOM 0 H GLU A 33 -8.145 -13.189 1.541 1.00 0.00 H new ATOM 0 HA GLU A 33 -11.066 -13.068 1.275 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.305 -12.149 -0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -10.041 -13.662 -1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -12.250 -12.803 -1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -11.780 -11.529 -0.089 1.00 0.00 H new ATOM 523 N ALA A 34 -10.802 -15.555 0.188 1.00 0.00 N ATOM 524 CA ALA A 34 -10.666 -17.040 0.211 1.00 0.00 C ATOM 525 C ALA A 34 -9.635 -17.490 -0.828 1.00 0.00 C ATOM 526 O ALA A 34 -8.824 -18.358 -0.577 1.00 0.00 O ATOM 527 CB ALA A 34 -12.055 -17.572 -0.143 1.00 0.00 C ATOM 0 H ALA A 34 -11.595 -15.200 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.325 -17.410 1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -12.037 -18.662 -0.147 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.777 -17.223 0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.342 -17.210 -1.130 1.00 0.00 H new ATOM 533 N ARG A 35 -9.661 -16.902 -1.993 1.00 0.00 N ATOM 534 CA ARG A 35 -8.682 -17.294 -3.049 1.00 0.00 C ATOM 535 C ARG A 35 -7.261 -16.933 -2.607 1.00 0.00 C ATOM 536 O ARG A 35 -6.290 -17.331 -3.219 1.00 0.00 O ATOM 537 CB ARG A 35 -9.082 -16.484 -4.282 1.00 0.00 C ATOM 538 CG ARG A 35 -9.161 -17.408 -5.499 1.00 0.00 C ATOM 539 CD ARG A 35 -7.801 -18.075 -5.724 1.00 0.00 C ATOM 540 NE ARG A 35 -7.622 -18.097 -7.202 1.00 0.00 N ATOM 541 CZ ARG A 35 -6.449 -18.354 -7.714 1.00 0.00 C ATOM 542 NH1 ARG A 35 -5.653 -19.206 -7.128 1.00 0.00 N ATOM 543 NH2 ARG A 35 -6.073 -17.760 -8.814 1.00 0.00 N ATOM 0 H ARG A 35 -10.317 -16.168 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.693 -18.366 -3.247 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.045 -16.001 -4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.355 -15.692 -4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.928 -18.166 -5.344 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.449 -16.839 -6.383 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.002 -17.515 -5.238 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.782 -19.083 -5.309 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.416 -17.911 -7.815 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.947 -19.672 -6.269 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.737 -19.406 -7.529 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.696 -17.095 -9.273 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.157 -17.961 -9.214 1.00 0.00 H new ATOM 557 N GLY A 36 -7.134 -16.181 -1.548 1.00 0.00 N ATOM 558 CA GLY A 36 -5.778 -15.795 -1.066 1.00 0.00 C ATOM 559 C GLY A 36 -5.771 -14.311 -0.693 1.00 0.00 C ATOM 560 O GLY A 36 -6.768 -13.626 -0.815 1.00 0.00 O ATOM 0 H GLY A 36 -7.911 -15.817 -0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -5.502 -16.399 -0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.036 -15.989 -1.841 1.00 0.00 H new ATOM 564 N THR A 37 -4.656 -13.809 -0.240 1.00 0.00 N ATOM 565 CA THR A 37 -4.586 -12.368 0.139 1.00 0.00 C ATOM 566 C THR A 37 -3.827 -11.580 -0.929 1.00 0.00 C ATOM 567 O THR A 37 -3.028 -12.124 -1.665 1.00 0.00 O ATOM 568 CB THR A 37 -3.825 -12.344 1.467 1.00 0.00 C ATOM 569 OG1 THR A 37 -2.441 -12.554 1.222 1.00 0.00 O ATOM 570 CG2 THR A 37 -4.355 -13.446 2.384 1.00 0.00 C ATOM 0 H THR A 37 -3.790 -14.333 -0.115 1.00 0.00 H new ATOM 0 HA THR A 37 -5.573 -11.914 0.228 1.00 0.00 H new ATOM 0 HB THR A 37 -3.967 -11.376 1.948 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.952 -12.537 2.071 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.811 -13.426 3.328 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.416 -13.283 2.573 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.216 -14.416 1.906 1.00 0.00 H new ATOM 578 N ARG A 38 -4.068 -10.300 -1.024 1.00 0.00 N ATOM 579 CA ARG A 38 -3.356 -9.486 -2.050 1.00 0.00 C ATOM 580 C ARG A 38 -3.399 -8.002 -1.676 1.00 0.00 C ATOM 581 O ARG A 38 -4.439 -7.464 -1.346 1.00 0.00 O ATOM 582 CB ARG A 38 -4.119 -9.736 -3.352 1.00 0.00 C ATOM 583 CG ARG A 38 -3.318 -10.691 -4.239 1.00 0.00 C ATOM 584 CD ARG A 38 -4.251 -11.763 -4.808 1.00 0.00 C ATOM 585 NE ARG A 38 -4.640 -11.259 -6.154 1.00 0.00 N ATOM 586 CZ ARG A 38 -4.207 -11.863 -7.228 1.00 0.00 C ATOM 587 NH1 ARG A 38 -4.218 -13.166 -7.292 1.00 0.00 N ATOM 588 NH2 ARG A 38 -3.764 -11.163 -8.235 1.00 0.00 N ATOM 0 H ARG A 38 -4.725 -9.785 -0.438 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.304 -9.758 -2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.099 -10.160 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.288 -8.794 -3.874 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.843 -10.139 -5.050 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.520 -11.158 -3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.748 -12.728 -4.878 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.125 -11.904 -4.172 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.245 -10.442 -6.237 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.565 -13.712 -6.504 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.880 -13.638 -8.131 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.756 -10.144 -8.184 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.426 -11.634 -9.074 1.00 0.00 H new ATOM 602 N ILE A 39 -2.277 -7.338 -1.719 1.00 0.00 N ATOM 603 CA ILE A 39 -2.250 -5.896 -1.363 1.00 0.00 C ATOM 604 C ILE A 39 -1.706 -5.072 -2.535 1.00 0.00 C ATOM 605 O ILE A 39 -1.268 -5.607 -3.534 1.00 0.00 O ATOM 606 CB ILE A 39 -1.310 -5.811 -0.161 1.00 0.00 C ATOM 607 CG1 ILE A 39 0.142 -5.945 -0.632 1.00 0.00 C ATOM 608 CG2 ILE A 39 -1.632 -6.938 0.826 1.00 0.00 C ATOM 609 CD1 ILE A 39 1.055 -6.191 0.572 1.00 0.00 C ATOM 0 H ILE A 39 -1.376 -7.735 -1.986 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.241 -5.503 -1.136 1.00 0.00 H new ATOM 0 HB ILE A 39 -1.444 -4.848 0.332 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.230 -6.768 -1.341 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.450 -5.039 -1.155 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.960 -6.875 1.682 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.663 -6.840 1.166 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.502 -7.901 0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.087 -6.286 0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.976 -5.354 1.265 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.753 -7.109 1.076 1.00 0.00 H new ATOM 621 N GLU A 40 -1.726 -3.773 -2.418 1.00 0.00 N ATOM 622 CA GLU A 40 -1.208 -2.915 -3.523 1.00 0.00 C ATOM 623 C GLU A 40 -0.710 -1.582 -2.962 1.00 0.00 C ATOM 624 O GLU A 40 -0.996 -1.227 -1.836 1.00 0.00 O ATOM 625 CB GLU A 40 -2.405 -2.698 -4.450 1.00 0.00 C ATOM 626 CG GLU A 40 -2.635 -3.955 -5.291 1.00 0.00 C ATOM 627 CD GLU A 40 -3.140 -3.557 -6.679 1.00 0.00 C ATOM 628 OE1 GLU A 40 -4.134 -2.852 -6.747 1.00 0.00 O ATOM 629 OE2 GLU A 40 -2.526 -3.965 -7.651 1.00 0.00 O ATOM 0 H GLU A 40 -2.079 -3.268 -1.605 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.368 -3.372 -4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.296 -2.472 -3.864 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.225 -1.841 -5.099 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.708 -4.521 -5.379 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.360 -4.605 -4.801 1.00 0.00 H new ATOM 636 N ARG A 41 0.035 -0.841 -3.736 1.00 0.00 N ATOM 637 CA ARG A 41 0.550 0.469 -3.243 1.00 0.00 C ATOM 638 C ARG A 41 -0.060 1.618 -4.051 1.00 0.00 C ATOM 639 O ARG A 41 -1.020 1.438 -4.775 1.00 0.00 O ATOM 640 CB ARG A 41 2.063 0.405 -3.455 1.00 0.00 C ATOM 641 CG ARG A 41 2.757 0.149 -2.116 1.00 0.00 C ATOM 642 CD ARG A 41 4.274 0.231 -2.302 1.00 0.00 C ATOM 643 NE ARG A 41 4.748 1.118 -1.204 1.00 0.00 N ATOM 644 CZ ARG A 41 4.431 0.851 0.033 1.00 0.00 C ATOM 645 NH1 ARG A 41 4.648 -0.341 0.520 1.00 0.00 N ATOM 646 NH2 ARG A 41 3.897 1.775 0.785 1.00 0.00 N ATOM 0 H ARG A 41 0.309 -1.085 -4.688 1.00 0.00 H new ATOM 0 HA ARG A 41 0.293 0.647 -2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 41 2.308 -0.388 -4.161 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.420 1.339 -3.889 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.430 0.883 -1.379 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.480 -0.833 -1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 41 4.733 -0.755 -2.239 1.00 0.00 H new ATOM 0 HD3 ARG A 41 4.531 0.640 -3.279 1.00 0.00 H new ATOM 0 HE ARG A 41 5.321 1.934 -1.419 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.065 -1.063 -0.067 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.400 -0.550 1.487 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.727 2.706 0.405 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.649 1.565 1.752 1.00 0.00 H new ATOM 660 N GLY A 42 0.489 2.795 -3.933 1.00 0.00 N ATOM 661 CA GLY A 42 -0.060 3.953 -4.694 1.00 0.00 C ATOM 662 C GLY A 42 0.191 5.244 -3.913 1.00 0.00 C ATOM 663 O GLY A 42 0.994 5.285 -3.003 1.00 0.00 O ATOM 0 H GLY A 42 1.294 3.005 -3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.410 4.012 -5.676 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.129 3.818 -4.860 1.00 0.00 H new ATOM 667 N CYS A 43 -0.490 6.301 -4.263 1.00 0.00 N ATOM 668 CA CYS A 43 -0.291 7.590 -3.541 1.00 0.00 C ATOM 669 C CYS A 43 -1.645 8.216 -3.199 1.00 0.00 C ATOM 670 O CYS A 43 -2.386 8.632 -4.069 1.00 0.00 O ATOM 671 CB CYS A 43 0.478 8.478 -4.520 1.00 0.00 C ATOM 672 SG CYS A 43 2.252 8.154 -4.362 1.00 0.00 S ATOM 0 H CYS A 43 -1.176 6.328 -5.018 1.00 0.00 H new ATOM 0 HA CYS A 43 0.246 7.460 -2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.151 8.281 -5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.270 9.528 -4.316 1.00 0.00 H new ATOM 677 N ALA A 44 -1.976 8.287 -1.938 1.00 0.00 N ATOM 678 CA ALA A 44 -3.283 8.887 -1.543 1.00 0.00 C ATOM 679 C ALA A 44 -3.166 9.559 -0.172 1.00 0.00 C ATOM 680 O ALA A 44 -2.084 9.734 0.353 1.00 0.00 O ATOM 681 CB ALA A 44 -4.256 7.709 -1.480 1.00 0.00 C ATOM 0 H ALA A 44 -1.399 7.956 -1.165 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.613 9.653 -2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -5.245 8.069 -1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.312 7.231 -2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.906 6.987 -0.743 1.00 0.00 H new ATOM 687 N ALA A 45 -4.272 9.940 0.408 1.00 0.00 N ATOM 688 CA ALA A 45 -4.223 10.603 1.743 1.00 0.00 C ATOM 689 C ALA A 45 -5.581 10.498 2.446 1.00 0.00 C ATOM 690 O ALA A 45 -5.871 11.236 3.367 1.00 0.00 O ATOM 691 CB ALA A 45 -3.891 12.063 1.441 1.00 0.00 C ATOM 0 H ALA A 45 -5.206 9.821 0.016 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.491 10.141 2.405 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.836 12.624 2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.932 12.119 0.927 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.668 12.489 0.807 1.00 0.00 H new ATOM 697 N THR A 46 -6.414 9.588 2.022 1.00 0.00 N ATOM 698 CA THR A 46 -7.751 9.440 2.668 1.00 0.00 C ATOM 699 C THR A 46 -7.752 8.236 3.614 1.00 0.00 C ATOM 700 O THR A 46 -8.454 8.217 4.606 1.00 0.00 O ATOM 701 CB THR A 46 -8.727 9.216 1.512 1.00 0.00 C ATOM 702 OG1 THR A 46 -8.336 10.015 0.404 1.00 0.00 O ATOM 703 CG2 THR A 46 -10.138 9.605 1.950 1.00 0.00 C ATOM 0 H THR A 46 -6.228 8.940 1.256 1.00 0.00 H new ATOM 0 HA THR A 46 -8.020 10.312 3.265 1.00 0.00 H new ATOM 0 HB THR A 46 -8.716 8.164 1.225 1.00 0.00 H new ATOM 0 HG1 THR A 46 -8.959 9.872 -0.339 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.832 9.445 1.125 1.00 0.00 H new ATOM 0 HG22 THR A 46 -10.437 8.992 2.800 1.00 0.00 H new ATOM 0 HG23 THR A 46 -10.153 10.656 2.238 1.00 0.00 H new ATOM 711 N CYS A 47 -6.961 7.238 3.316 1.00 0.00 N ATOM 712 CA CYS A 47 -6.893 6.031 4.186 1.00 0.00 C ATOM 713 C CYS A 47 -8.274 5.685 4.748 1.00 0.00 C ATOM 714 O CYS A 47 -8.651 6.155 5.803 1.00 0.00 O ATOM 715 CB CYS A 47 -5.932 6.405 5.314 1.00 0.00 C ATOM 716 SG CYS A 47 -4.528 7.350 4.661 1.00 0.00 S ATOM 0 H CYS A 47 -6.353 7.210 2.497 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.555 5.154 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.456 6.994 6.067 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.573 5.503 5.808 1.00 0.00 H new ATOM 721 N PRO A 48 -8.983 4.867 4.020 1.00 0.00 N ATOM 722 CA PRO A 48 -10.337 4.445 4.446 1.00 0.00 C ATOM 723 C PRO A 48 -10.246 3.445 5.601 1.00 0.00 C ATOM 724 O PRO A 48 -9.239 3.348 6.276 1.00 0.00 O ATOM 725 CB PRO A 48 -10.914 3.781 3.200 1.00 0.00 C ATOM 726 CG PRO A 48 -9.724 3.325 2.417 1.00 0.00 C ATOM 727 CD PRO A 48 -8.591 4.266 2.740 1.00 0.00 C ATOM 0 HA PRO A 48 -10.949 5.272 4.806 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.559 2.942 3.463 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.520 4.481 2.625 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.460 2.301 2.680 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -9.940 3.335 1.349 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.642 3.735 2.822 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.467 5.022 1.965 1.00 0.00 H new ATOM 735 N LYS A 49 -11.289 2.697 5.830 1.00 0.00 N ATOM 736 CA LYS A 49 -11.265 1.698 6.936 1.00 0.00 C ATOM 737 C LYS A 49 -11.528 0.296 6.381 1.00 0.00 C ATOM 738 O LYS A 49 -11.545 0.086 5.184 1.00 0.00 O ATOM 739 CB LYS A 49 -12.390 2.124 7.880 1.00 0.00 C ATOM 740 CG LYS A 49 -11.858 3.156 8.876 1.00 0.00 C ATOM 741 CD LYS A 49 -12.240 4.562 8.411 1.00 0.00 C ATOM 742 CE LYS A 49 -10.972 5.393 8.196 1.00 0.00 C ATOM 743 NZ LYS A 49 -10.663 5.981 9.529 1.00 0.00 N ATOM 0 H LYS A 49 -12.159 2.734 5.298 1.00 0.00 H new ATOM 0 HA LYS A 49 -10.301 1.664 7.444 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.217 2.546 7.310 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -12.780 1.257 8.413 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -12.270 2.965 9.867 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -10.774 3.071 8.959 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.812 4.507 7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -12.879 5.040 9.153 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -10.150 4.773 7.839 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -11.132 6.171 7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -9.805 6.565 9.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.460 6.572 9.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -10.508 5.217 10.218 1.00 0.00 H new ATOM 757 N GLY A 50 -11.733 -0.667 7.237 1.00 0.00 N ATOM 758 CA GLY A 50 -11.993 -2.051 6.752 1.00 0.00 C ATOM 759 C GLY A 50 -12.667 -2.867 7.857 1.00 0.00 C ATOM 760 O GLY A 50 -13.381 -2.337 8.684 1.00 0.00 O ATOM 0 H GLY A 50 -11.732 -0.555 8.251 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.630 -2.023 5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -11.057 -2.525 6.456 1.00 0.00 H new ATOM 764 N SER A 51 -12.446 -4.154 7.877 1.00 0.00 N ATOM 765 CA SER A 51 -13.075 -5.003 8.929 1.00 0.00 C ATOM 766 C SER A 51 -12.001 -5.801 9.671 1.00 0.00 C ATOM 767 O SER A 51 -10.819 -5.605 9.468 1.00 0.00 O ATOM 768 CB SER A 51 -14.010 -5.942 8.171 1.00 0.00 C ATOM 769 OG SER A 51 -13.601 -6.013 6.811 1.00 0.00 O ATOM 0 H SER A 51 -11.857 -4.654 7.211 1.00 0.00 H new ATOM 0 HA SER A 51 -13.607 -4.413 9.675 1.00 0.00 H new ATOM 0 HB2 SER A 51 -13.991 -6.935 8.621 1.00 0.00 H new ATOM 0 HB3 SER A 51 -15.037 -5.582 8.236 1.00 0.00 H new ATOM 0 HG SER A 51 -14.198 -6.616 6.321 1.00 0.00 H new ATOM 775 N VAL A 52 -12.398 -6.702 10.528 1.00 0.00 N ATOM 776 CA VAL A 52 -11.391 -7.506 11.274 1.00 0.00 C ATOM 777 C VAL A 52 -10.323 -8.031 10.308 1.00 0.00 C ATOM 778 O VAL A 52 -9.150 -8.065 10.624 1.00 0.00 O ATOM 779 CB VAL A 52 -12.182 -8.663 11.891 1.00 0.00 C ATOM 780 CG1 VAL A 52 -12.513 -9.698 10.814 1.00 0.00 C ATOM 781 CG2 VAL A 52 -11.344 -9.322 12.989 1.00 0.00 C ATOM 0 H VAL A 52 -13.372 -6.915 10.743 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.873 -6.923 12.035 1.00 0.00 H new ATOM 0 HB VAL A 52 -13.109 -8.279 12.317 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.076 -10.519 11.259 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -13.111 -9.230 10.031 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.589 -10.083 10.383 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.905 -10.146 13.430 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.417 -9.703 12.560 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.112 -8.587 13.760 1.00 0.00 H new ATOM 791 N TYR A 53 -10.723 -8.434 9.132 1.00 0.00 N ATOM 792 CA TYR A 53 -9.735 -8.952 8.140 1.00 0.00 C ATOM 793 C TYR A 53 -10.332 -8.907 6.730 1.00 0.00 C ATOM 794 O TYR A 53 -10.564 -9.928 6.113 1.00 0.00 O ATOM 795 CB TYR A 53 -9.474 -10.400 8.560 1.00 0.00 C ATOM 796 CG TYR A 53 -8.586 -10.423 9.779 1.00 0.00 C ATOM 797 CD1 TYR A 53 -7.312 -9.844 9.728 1.00 0.00 C ATOM 798 CD2 TYR A 53 -9.035 -11.024 10.962 1.00 0.00 C ATOM 799 CE1 TYR A 53 -6.487 -9.866 10.860 1.00 0.00 C ATOM 800 CE2 TYR A 53 -8.210 -11.045 12.093 1.00 0.00 C ATOM 801 CZ TYR A 53 -6.937 -10.465 12.042 1.00 0.00 C ATOM 802 OH TYR A 53 -6.124 -10.486 13.158 1.00 0.00 O ATOM 0 H TYR A 53 -11.692 -8.427 8.814 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.820 -8.360 8.121 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -10.417 -10.902 8.776 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -9.002 -10.946 7.744 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -6.965 -9.381 8.816 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -10.017 -11.471 11.002 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.504 -9.421 10.821 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -8.556 -11.509 13.005 1.00 0.00 H new ATOM 0 HH TYR A 53 -6.589 -10.938 13.893 1.00 0.00 H new ATOM 812 N GLY A 54 -10.585 -7.734 6.213 1.00 0.00 N ATOM 813 CA GLY A 54 -11.169 -7.638 4.846 1.00 0.00 C ATOM 814 C GLY A 54 -10.470 -6.524 4.064 1.00 0.00 C ATOM 815 O GLY A 54 -10.095 -6.698 2.922 1.00 0.00 O ATOM 0 H GLY A 54 -10.413 -6.842 6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -11.056 -8.588 4.324 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -12.238 -7.435 4.910 1.00 0.00 H new ATOM 819 N LEU A 55 -10.293 -5.381 4.668 1.00 0.00 N ATOM 820 CA LEU A 55 -9.618 -4.260 3.952 1.00 0.00 C ATOM 821 C LEU A 55 -8.671 -3.517 4.897 1.00 0.00 C ATOM 822 O LEU A 55 -9.096 -2.787 5.771 1.00 0.00 O ATOM 823 CB LEU A 55 -10.753 -3.342 3.498 1.00 0.00 C ATOM 824 CG LEU A 55 -10.947 -3.479 1.988 1.00 0.00 C ATOM 825 CD1 LEU A 55 -9.612 -3.241 1.278 1.00 0.00 C ATOM 826 CD2 LEU A 55 -11.451 -4.888 1.667 1.00 0.00 C ATOM 0 H LEU A 55 -10.585 -5.174 5.623 1.00 0.00 H new ATOM 0 HA LEU A 55 -9.015 -4.610 3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.675 -3.601 4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -10.523 -2.308 3.753 1.00 0.00 H new ATOM 0 HG LEU A 55 -11.676 -2.744 1.646 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -9.750 -3.339 0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.251 -2.239 1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.883 -3.976 1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -11.590 -4.988 0.591 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -10.721 -5.622 2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.401 -5.059 2.173 1.00 0.00 H new ATOM 838 N TYR A 56 -7.389 -3.692 4.725 1.00 0.00 N ATOM 839 CA TYR A 56 -6.416 -2.991 5.610 1.00 0.00 C ATOM 840 C TYR A 56 -5.575 -2.008 4.789 1.00 0.00 C ATOM 841 O TYR A 56 -4.730 -2.401 4.010 1.00 0.00 O ATOM 842 CB TYR A 56 -5.534 -4.099 6.190 1.00 0.00 C ATOM 843 CG TYR A 56 -4.294 -3.487 6.797 1.00 0.00 C ATOM 844 CD1 TYR A 56 -4.354 -2.215 7.378 1.00 0.00 C ATOM 845 CD2 TYR A 56 -3.084 -4.191 6.777 1.00 0.00 C ATOM 846 CE1 TYR A 56 -3.205 -1.646 7.939 1.00 0.00 C ATOM 847 CE2 TYR A 56 -1.935 -3.622 7.337 1.00 0.00 C ATOM 848 CZ TYR A 56 -1.995 -2.350 7.919 1.00 0.00 C ATOM 849 OH TYR A 56 -0.861 -1.789 8.470 1.00 0.00 O ATOM 0 H TYR A 56 -6.974 -4.290 4.010 1.00 0.00 H new ATOM 0 HA TYR A 56 -6.909 -2.414 6.393 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -6.084 -4.659 6.946 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -5.258 -4.806 5.408 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -5.288 -1.672 7.393 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -3.038 -5.173 6.330 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -3.252 -0.664 8.387 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -1.001 -4.164 7.320 1.00 0.00 H new ATOM 0 HH TYR A 56 -0.109 -2.410 8.373 1.00 0.00 H new ATOM 859 N VAL A 57 -5.802 -0.734 4.953 1.00 0.00 N ATOM 860 CA VAL A 57 -5.015 0.266 4.177 1.00 0.00 C ATOM 861 C VAL A 57 -4.050 1.018 5.099 1.00 0.00 C ATOM 862 O VAL A 57 -4.402 1.411 6.194 1.00 0.00 O ATOM 863 CB VAL A 57 -6.056 1.221 3.594 1.00 0.00 C ATOM 864 CG1 VAL A 57 -6.608 2.117 4.704 1.00 0.00 C ATOM 865 CG2 VAL A 57 -5.403 2.090 2.517 1.00 0.00 C ATOM 0 H VAL A 57 -6.497 -0.343 5.589 1.00 0.00 H new ATOM 0 HA VAL A 57 -4.408 -0.200 3.401 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.870 0.645 3.154 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -7.350 2.798 4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.073 1.500 5.472 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.795 2.693 5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -6.145 2.772 2.100 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.589 2.665 2.958 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -5.010 1.453 1.725 1.00 0.00 H new ATOM 875 N LEU A 58 -2.836 1.222 4.664 1.00 0.00 N ATOM 876 CA LEU A 58 -1.850 1.950 5.515 1.00 0.00 C ATOM 877 C LEU A 58 -1.143 3.037 4.700 1.00 0.00 C ATOM 878 O LEU A 58 -0.455 2.756 3.738 1.00 0.00 O ATOM 879 CB LEU A 58 -0.851 0.883 5.967 1.00 0.00 C ATOM 880 CG LEU A 58 -0.179 1.328 7.267 1.00 0.00 C ATOM 881 CD1 LEU A 58 0.462 2.701 7.067 1.00 0.00 C ATOM 882 CD2 LEU A 58 -1.226 1.412 8.379 1.00 0.00 C ATOM 0 H LEU A 58 -2.484 0.916 3.757 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.325 2.448 6.360 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.362 -0.068 6.117 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.100 0.723 5.194 1.00 0.00 H new ATOM 0 HG LEU A 58 0.589 0.606 7.544 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.941 3.018 7.994 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.208 2.642 6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -0.305 3.424 6.790 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.748 1.729 9.306 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.994 2.134 8.102 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.683 0.433 8.523 1.00 0.00 H new ATOM 894 N CYS A 59 -1.306 4.277 5.076 1.00 0.00 N ATOM 895 CA CYS A 59 -0.641 5.379 4.320 1.00 0.00 C ATOM 896 C CYS A 59 0.663 5.783 5.012 1.00 0.00 C ATOM 897 O CYS A 59 0.717 5.930 6.217 1.00 0.00 O ATOM 898 CB CYS A 59 -1.634 6.542 4.344 1.00 0.00 C ATOM 899 SG CYS A 59 -3.288 5.940 3.918 1.00 0.00 S ATOM 0 H CYS A 59 -1.870 4.575 5.872 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.388 5.080 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.647 7.002 5.332 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.324 7.313 3.638 1.00 0.00 H new ATOM 904 N CYS A 60 1.713 5.967 4.260 1.00 0.00 N ATOM 905 CA CYS A 60 3.010 6.365 4.878 1.00 0.00 C ATOM 906 C CYS A 60 3.585 7.588 4.158 1.00 0.00 C ATOM 907 O CYS A 60 3.252 7.868 3.023 1.00 0.00 O ATOM 908 CB CYS A 60 3.923 5.153 4.695 1.00 0.00 C ATOM 909 SG CYS A 60 5.130 5.100 6.043 1.00 0.00 S ATOM 0 H CYS A 60 1.730 5.859 3.246 1.00 0.00 H new ATOM 0 HA CYS A 60 2.902 6.638 5.928 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.332 4.237 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 60 4.436 5.212 3.735 1.00 0.00 H new ATOM 914 N THR A 61 4.449 8.316 4.812 1.00 0.00 N ATOM 915 CA THR A 61 5.052 9.518 4.175 1.00 0.00 C ATOM 916 C THR A 61 6.367 9.880 4.870 1.00 0.00 C ATOM 917 O THR A 61 6.522 10.958 5.407 1.00 0.00 O ATOM 918 CB THR A 61 4.019 10.630 4.364 1.00 0.00 C ATOM 919 OG1 THR A 61 4.467 11.806 3.703 1.00 0.00 O ATOM 920 CG2 THR A 61 3.842 10.916 5.856 1.00 0.00 C ATOM 0 H THR A 61 4.763 8.128 5.764 1.00 0.00 H new ATOM 0 HA THR A 61 5.284 9.355 3.122 1.00 0.00 H new ATOM 0 HB THR A 61 3.064 10.316 3.942 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.702 12.263 3.294 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.106 11.709 5.990 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.499 10.013 6.361 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.795 11.230 6.282 1.00 0.00 H new ATOM 928 N THR A 62 7.313 8.982 4.865 1.00 0.00 N ATOM 929 CA THR A 62 8.620 9.270 5.528 1.00 0.00 C ATOM 930 C THR A 62 9.768 8.626 4.743 1.00 0.00 C ATOM 931 O THR A 62 10.491 9.289 4.027 1.00 0.00 O ATOM 932 CB THR A 62 8.506 8.644 6.919 1.00 0.00 C ATOM 933 OG1 THR A 62 7.557 9.372 7.686 1.00 0.00 O ATOM 934 CG2 THR A 62 9.868 8.689 7.614 1.00 0.00 C ATOM 0 H THR A 62 7.240 8.062 4.432 1.00 0.00 H new ATOM 0 HA THR A 62 8.830 10.339 5.577 1.00 0.00 H new ATOM 0 HB THR A 62 8.182 7.607 6.827 1.00 0.00 H new ATOM 0 HG1 THR A 62 7.481 8.972 8.577 1.00 0.00 H new ATOM 0 HG21 THR A 62 9.786 8.243 8.605 1.00 0.00 H new ATOM 0 HG22 THR A 62 10.596 8.132 7.024 1.00 0.00 H new ATOM 0 HG23 THR A 62 10.194 9.725 7.708 1.00 0.00 H new ATOM 942 N ASP A 63 9.942 7.339 4.874 1.00 0.00 N ATOM 943 CA ASP A 63 11.045 6.654 4.139 1.00 0.00 C ATOM 944 C ASP A 63 10.544 5.336 3.538 1.00 0.00 C ATOM 945 O ASP A 63 9.828 4.588 4.175 1.00 0.00 O ATOM 946 CB ASP A 63 12.118 6.387 5.194 1.00 0.00 C ATOM 947 CG ASP A 63 13.329 5.728 4.535 1.00 0.00 C ATOM 948 OD1 ASP A 63 13.362 5.681 3.316 1.00 0.00 O ATOM 949 OD2 ASP A 63 14.203 5.281 5.259 1.00 0.00 O ATOM 0 H ASP A 63 9.368 6.731 5.458 1.00 0.00 H new ATOM 0 HA ASP A 63 11.425 7.255 3.313 1.00 0.00 H new ATOM 0 HB2 ASP A 63 12.414 7.321 5.671 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.720 5.741 5.977 1.00 0.00 H new ATOM 954 N ASP A 64 10.913 5.043 2.319 1.00 0.00 N ATOM 955 CA ASP A 64 10.453 3.768 1.684 1.00 0.00 C ATOM 956 C ASP A 64 8.921 3.736 1.576 1.00 0.00 C ATOM 957 O ASP A 64 8.372 3.881 0.502 1.00 0.00 O ATOM 958 CB ASP A 64 10.946 2.661 2.617 1.00 0.00 C ATOM 959 CG ASP A 64 12.180 1.992 2.008 1.00 0.00 C ATOM 960 OD1 ASP A 64 12.319 2.041 0.797 1.00 0.00 O ATOM 961 OD2 ASP A 64 12.965 1.442 2.764 1.00 0.00 O ATOM 0 H ASP A 64 11.511 5.628 1.735 1.00 0.00 H new ATOM 0 HA ASP A 64 10.839 3.655 0.671 1.00 0.00 H new ATOM 0 HB2 ASP A 64 11.190 3.077 3.595 1.00 0.00 H new ATOM 0 HB3 ASP A 64 10.158 1.923 2.772 1.00 0.00 H new ATOM 966 N CYS A 65 8.219 3.556 2.670 1.00 0.00 N ATOM 967 CA CYS A 65 6.733 3.532 2.588 1.00 0.00 C ATOM 968 C CYS A 65 6.220 4.913 2.180 1.00 0.00 C ATOM 969 O CYS A 65 5.087 5.070 1.774 1.00 0.00 O ATOM 970 CB CYS A 65 6.261 3.178 3.999 1.00 0.00 C ATOM 971 SG CYS A 65 6.826 4.446 5.161 1.00 0.00 S ATOM 0 H CYS A 65 8.609 3.427 3.603 1.00 0.00 H new ATOM 0 HA CYS A 65 6.366 2.818 1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.174 3.106 4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 65 6.651 2.203 4.290 1.00 0.00 H new ATOM 976 N ASN A 66 7.051 5.915 2.286 1.00 0.00 N ATOM 977 CA ASN A 66 6.622 7.293 1.908 1.00 0.00 C ATOM 978 C ASN A 66 6.223 7.340 0.428 1.00 0.00 C ATOM 979 O ASN A 66 6.981 6.835 -0.383 1.00 0.00 O ATOM 980 CB ASN A 66 7.849 8.173 2.178 1.00 0.00 C ATOM 981 CG ASN A 66 8.819 8.107 0.994 1.00 0.00 C ATOM 982 OD1 ASN A 66 8.529 8.605 -0.076 1.00 0.00 O ATOM 983 ND2 ASN A 66 9.967 7.508 1.144 1.00 0.00 N ATOM 984 OXT ASN A 66 5.171 7.882 0.133 1.00 0.00 O ATOM 0 H ASN A 66 8.012 5.838 2.619 1.00 0.00 H new ATOM 0 HA ASN A 66 5.752 7.629 2.472 1.00 0.00 H new ATOM 0 HB2 ASN A 66 7.537 9.204 2.344 1.00 0.00 H new ATOM 0 HB3 ASN A 66 8.350 7.841 3.087 1.00 0.00 H new ATOM 0 HD21 ASN A 66 10.622 7.457 0.363 1.00 0.00 H new ATOM 0 HD22 ASN A 66 10.211 7.090 2.042 1.00 0.00 H new TER 991 ASN A 66