USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 283 hydrogens (14 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 3 ABA HN2 : A 3 ABA N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 35 ABA HXT : A 35 ABA OXT : A 35 ABA C :(short bond) USER MOD NoAdj-H: A 35 ABA HN2 : A 35 ABA N : A 34 THR C :(H bumps) USER MOD NoAdj-H: A 35 ABA H : A 35 ABA N : A 34 THR C :(H bumps) USER MOD Set 1.1: A 1 ARG N :NH3+ -117:sc= 0.0369 (180deg=-0.115) USER MOD Set 1.2: A 2 SER OG : rot 180:sc= 0.0481 USER MOD Single : A 6 THR OG1 : rot 157:sc= 1.41 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0253 USER MOD Single : A 13 THR OG1 : rot 134:sc= -2! USER MOD Single : A 16 GLN : amide:sc= -3.18! C(o=-3.2!,f=-3.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.11! C(o=-5.2!,f=-4.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.187 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 130:sc= -0.0722 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0267 USER MOD Single : A 30 LYS NZ :NH3+ -119:sc= 0.585 (180deg=-0.542) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.433 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.414 13.757 8.404 1.00 1.00 N ATOM 2 CA ARG A 1 -5.030 13.561 7.047 1.00 1.00 C ATOM 3 C ARG A 1 -3.809 13.830 6.190 1.00 1.00 C ATOM 4 O ARG A 1 -3.732 14.810 5.472 1.00 1.00 O ATOM 5 CB ARG A 1 -6.167 14.621 6.782 1.00 1.00 C ATOM 6 CG ARG A 1 -7.565 13.952 6.752 1.00 1.00 C ATOM 7 CD ARG A 1 -8.258 14.036 8.130 1.00 1.00 C ATOM 8 NE ARG A 1 -9.004 12.755 8.344 1.00 1.00 N ATOM 9 CZ ARG A 1 -10.297 12.786 8.454 1.00 1.00 C ATOM 10 NH1 ARG A 1 -10.993 12.707 7.362 1.00 1.00 N ATOM 11 NH2 ARG A 1 -10.800 12.900 9.645 1.00 1.00 N ATOM 0 H1 ARG A 1 -4.457 12.865 8.937 1.00 1.00 H new ATOM 0 H2 ARG A 1 -3.422 14.048 8.296 1.00 1.00 H new ATOM 0 H3 ARG A 1 -4.937 14.493 8.920 1.00 1.00 H new ATOM 0 HA ARG A 1 -5.515 12.599 6.881 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -6.144 15.385 7.559 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -5.983 15.126 5.834 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -8.187 14.438 6.000 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -7.464 12.908 6.456 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -7.522 14.186 8.920 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -8.940 14.886 8.164 1.00 1.00 H new ATOM 0 HE ARG A 1 -8.502 11.869 8.403 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -10.521 12.624 6.461 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -12.012 12.728 7.404 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -10.183 12.962 10.455 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -11.812 12.928 9.771 1.00 1.00 H new ATOM 27 N SER A 2 -2.871 12.932 6.291 1.00 1.00 N ATOM 28 CA SER A 2 -1.622 13.120 5.512 1.00 1.00 C ATOM 29 C SER A 2 -0.861 11.804 5.385 1.00 1.00 C ATOM 30 O SER A 2 -1.373 10.754 5.725 1.00 1.00 O ATOM 31 CB SER A 2 -0.808 14.206 6.278 1.00 1.00 C ATOM 32 OG SER A 2 -1.313 14.163 7.621 1.00 1.00 O ATOM 0 H SER A 2 -2.914 12.092 6.868 1.00 1.00 H new ATOM 0 HA SER A 2 -1.819 13.441 4.489 1.00 1.00 H new ATOM 0 HB2 SER A 2 0.261 13.992 6.250 1.00 1.00 H new ATOM 0 HB3 SER A 2 -0.948 15.192 5.834 1.00 1.00 H new ATOM 0 HG SER A 2 -0.842 14.825 8.169 1.00 1.00 H new HETATM 38 N ABA A 3 0.346 11.936 4.900 1.00 1.00 N HETATM 39 CA ABA A 3 1.250 10.770 4.712 1.00 1.00 C HETATM 40 C ABA A 3 1.866 10.548 6.096 1.00 1.00 C HETATM 41 O ABA A 3 1.917 11.483 6.877 1.00 1.00 O HETATM 42 CB ABA A 3 2.371 11.113 3.719 1.00 1.00 C HETATM 43 CG ABA A 3 3.113 12.419 4.163 1.00 1.00 C HETATM 0 HG3 ABA A 3 3.548 12.272 5.152 1.00 1.00 H new HETATM 0 HG2 ABA A 3 2.404 13.246 4.197 1.00 1.00 H new HETATM 0 HG1 ABA A 3 3.904 12.648 3.449 1.00 1.00 H new HETATM 0 HB3 ABA A 3 1.953 11.246 2.721 1.00 1.00 H new HETATM 0 HB2 ABA A 3 3.079 10.287 3.661 1.00 1.00 H new HETATM 0 HA ABA A 3 0.721 9.900 4.324 1.00 1.00 H new ATOM 51 N ILE A 4 2.305 9.355 6.371 1.00 1.00 N ATOM 52 CA ILE A 4 2.916 9.073 7.673 1.00 1.00 C ATOM 53 C ILE A 4 4.412 8.961 7.394 1.00 1.00 C ATOM 54 O ILE A 4 5.024 9.896 6.913 1.00 1.00 O ATOM 55 CB ILE A 4 2.292 7.763 8.191 1.00 1.00 C ATOM 56 CG1 ILE A 4 2.381 6.512 7.219 1.00 1.00 C ATOM 57 CG2 ILE A 4 0.864 8.056 8.612 1.00 1.00 C ATOM 58 CD1 ILE A 4 1.424 6.577 6.017 1.00 1.00 C ATOM 0 H ILE A 4 2.261 8.560 5.734 1.00 1.00 H new ATOM 0 HA ILE A 4 2.751 9.833 8.437 1.00 1.00 H new ATOM 0 HB ILE A 4 2.898 7.441 9.038 1.00 1.00 H new ATOM 0 HG12 ILE A 4 3.403 6.424 6.851 1.00 1.00 H new ATOM 0 HG13 ILE A 4 2.169 5.608 7.789 1.00 1.00 H new ATOM 0 HG21 ILE A 4 0.399 7.143 8.983 1.00 1.00 H new ATOM 0 HG22 ILE A 4 0.864 8.809 9.400 1.00 1.00 H new ATOM 0 HG23 ILE A 4 0.301 8.427 7.756 1.00 1.00 H new ATOM 0 HD11 ILE A 4 1.549 5.684 5.404 1.00 1.00 H new ATOM 0 HD12 ILE A 4 0.395 6.632 6.373 1.00 1.00 H new ATOM 0 HD13 ILE A 4 1.649 7.461 5.420 1.00 1.00 H new ATOM 70 N ASP A 5 4.945 7.823 7.691 1.00 1.00 N ATOM 71 CA ASP A 5 6.380 7.557 7.475 1.00 1.00 C ATOM 72 C ASP A 5 6.638 6.939 6.097 1.00 1.00 C ATOM 73 O ASP A 5 7.593 6.210 5.906 1.00 1.00 O ATOM 74 CB ASP A 5 6.834 6.630 8.612 1.00 1.00 C ATOM 75 CG ASP A 5 6.334 7.199 9.945 1.00 1.00 C ATOM 76 OD1 ASP A 5 5.161 6.962 10.201 1.00 1.00 O ATOM 77 OD2 ASP A 5 7.146 7.829 10.603 1.00 1.00 O ATOM 0 H ASP A 5 4.427 7.039 8.088 1.00 1.00 H new ATOM 0 HA ASP A 5 6.951 8.485 7.489 1.00 1.00 H new ATOM 0 HB2 ASP A 5 6.440 5.625 8.459 1.00 1.00 H new ATOM 0 HB3 ASP A 5 7.921 6.548 8.621 1.00 1.00 H new ATOM 82 N THR A 6 5.791 7.229 5.142 1.00 1.00 N ATOM 83 CA THR A 6 6.021 6.655 3.788 1.00 1.00 C ATOM 84 C THR A 6 7.072 7.653 3.234 1.00 1.00 C ATOM 85 O THR A 6 7.153 8.779 3.689 1.00 1.00 O ATOM 86 CB THR A 6 4.638 6.642 3.035 1.00 1.00 C ATOM 87 OG1 THR A 6 3.729 7.423 3.801 1.00 1.00 O ATOM 88 CG2 THR A 6 4.004 5.250 3.164 1.00 1.00 C ATOM 0 H THR A 6 4.969 7.825 5.239 1.00 1.00 H new ATOM 0 HA THR A 6 6.379 5.628 3.713 1.00 1.00 H new ATOM 0 HB THR A 6 4.800 6.968 2.008 1.00 1.00 H new ATOM 0 HG1 THR A 6 3.009 7.749 3.222 1.00 1.00 H new ATOM 0 HG21 THR A 6 3.046 5.237 2.644 1.00 1.00 H new ATOM 0 HG22 THR A 6 4.667 4.506 2.722 1.00 1.00 H new ATOM 0 HG23 THR A 6 3.848 5.017 4.217 1.00 1.00 H new ATOM 96 N ILE A 7 7.857 7.255 2.268 1.00 1.00 N ATOM 97 CA ILE A 7 8.902 8.216 1.746 1.00 1.00 C ATOM 98 C ILE A 7 8.410 9.550 1.166 1.00 1.00 C ATOM 99 O ILE A 7 9.007 10.572 1.451 1.00 1.00 O ATOM 100 CB ILE A 7 9.797 7.516 0.639 1.00 1.00 C ATOM 101 CG1 ILE A 7 9.613 5.977 0.690 1.00 1.00 C ATOM 102 CG2 ILE A 7 11.293 7.873 0.899 1.00 1.00 C ATOM 103 CD1 ILE A 7 10.662 5.232 -0.172 1.00 1.00 C ATOM 0 H ILE A 7 7.832 6.338 1.822 1.00 1.00 H new ATOM 0 HA ILE A 7 9.455 8.473 2.649 1.00 1.00 H new ATOM 0 HB ILE A 7 9.494 7.870 -0.346 1.00 1.00 H new ATOM 0 HG12 ILE A 7 9.688 5.638 1.723 1.00 1.00 H new ATOM 0 HG13 ILE A 7 8.612 5.721 0.342 1.00 1.00 H new ATOM 0 HG21 ILE A 7 11.917 7.397 0.143 1.00 1.00 H new ATOM 0 HG22 ILE A 7 11.423 8.954 0.848 1.00 1.00 H new ATOM 0 HG23 ILE A 7 11.585 7.518 1.887 1.00 1.00 H new ATOM 0 HD11 ILE A 7 10.492 4.157 -0.104 1.00 1.00 H new ATOM 0 HD12 ILE A 7 10.570 5.549 -1.211 1.00 1.00 H new ATOM 0 HD13 ILE A 7 11.663 5.465 0.191 1.00 1.00 H new ATOM 115 N PRO A 8 7.366 9.565 0.375 1.00 1.00 N ATOM 116 CA PRO A 8 6.902 10.806 -0.286 1.00 1.00 C ATOM 117 C PRO A 8 6.201 11.648 0.790 1.00 1.00 C ATOM 118 O PRO A 8 5.117 11.311 1.227 1.00 1.00 O ATOM 119 CB PRO A 8 5.957 10.376 -1.403 1.00 1.00 C ATOM 120 CG PRO A 8 5.344 9.104 -0.789 1.00 1.00 C ATOM 121 CD PRO A 8 6.475 8.442 0.000 1.00 1.00 C ATOM 0 HA PRO A 8 7.702 11.406 -0.721 1.00 1.00 H new ATOM 0 HB2 PRO A 8 5.204 11.133 -1.622 1.00 1.00 H new ATOM 0 HB3 PRO A 8 6.484 10.172 -2.335 1.00 1.00 H new ATOM 0 HG2 PRO A 8 4.504 9.348 -0.139 1.00 1.00 H new ATOM 0 HG3 PRO A 8 4.965 8.438 -1.564 1.00 1.00 H new ATOM 0 HD2 PRO A 8 6.095 7.924 0.881 1.00 1.00 H new ATOM 0 HD3 PRO A 8 7.000 7.702 -0.603 1.00 1.00 H new ATOM 129 N LYS A 9 6.790 12.732 1.213 1.00 1.00 N ATOM 130 CA LYS A 9 6.098 13.528 2.260 1.00 1.00 C ATOM 131 C LYS A 9 4.963 14.376 1.649 1.00 1.00 C ATOM 132 O LYS A 9 5.081 15.569 1.455 1.00 1.00 O ATOM 133 CB LYS A 9 7.169 14.422 2.979 1.00 1.00 C ATOM 134 CG LYS A 9 6.710 14.680 4.451 1.00 1.00 C ATOM 135 CD LYS A 9 7.939 14.759 5.415 1.00 1.00 C ATOM 136 CE LYS A 9 7.470 14.621 6.899 1.00 1.00 C ATOM 137 NZ LYS A 9 6.921 15.919 7.422 1.00 1.00 N ATOM 0 H LYS A 9 7.689 13.091 0.892 1.00 1.00 H new ATOM 0 HA LYS A 9 5.630 12.866 2.989 1.00 1.00 H new ATOM 0 HB2 LYS A 9 8.140 13.928 2.969 1.00 1.00 H new ATOM 0 HB3 LYS A 9 7.287 15.368 2.450 1.00 1.00 H new ATOM 0 HG2 LYS A 9 6.143 15.610 4.501 1.00 1.00 H new ATOM 0 HG3 LYS A 9 6.042 13.881 4.773 1.00 1.00 H new ATOM 0 HD2 LYS A 9 8.650 13.968 5.175 1.00 1.00 H new ATOM 0 HD3 LYS A 9 8.459 15.707 5.277 1.00 1.00 H new ATOM 0 HE2 LYS A 9 6.707 13.846 6.971 1.00 1.00 H new ATOM 0 HE3 LYS A 9 8.308 14.302 7.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 6.618 15.795 8.409 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 7.658 16.652 7.375 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 6.107 16.210 6.844 1.00 1.00 H new ATOM 151 N SER A 10 3.877 13.728 1.327 1.00 1.00 N ATOM 152 CA SER A 10 2.697 14.438 0.738 1.00 1.00 C ATOM 153 C SER A 10 1.389 13.791 1.239 1.00 1.00 C ATOM 154 O SER A 10 0.967 14.038 2.356 1.00 1.00 O ATOM 155 CB SER A 10 2.825 14.373 -0.796 1.00 1.00 C ATOM 156 OG SER A 10 3.932 15.221 -1.094 1.00 1.00 O ATOM 0 H SER A 10 3.752 12.723 1.447 1.00 1.00 H new ATOM 0 HA SER A 10 2.671 15.483 1.048 1.00 1.00 H new ATOM 0 HB2 SER A 10 3.002 13.353 -1.137 1.00 1.00 H new ATOM 0 HB3 SER A 10 1.915 14.720 -1.286 1.00 1.00 H new ATOM 0 HG SER A 10 4.083 15.234 -2.062 1.00 1.00 H new ATOM 162 N ARG A 11 0.758 12.996 0.421 1.00 1.00 N ATOM 163 CA ARG A 11 -0.506 12.340 0.860 1.00 1.00 C ATOM 164 C ARG A 11 -0.590 10.920 0.328 1.00 1.00 C ATOM 165 O ARG A 11 -1.443 10.568 -0.461 1.00 1.00 O ATOM 166 CB ARG A 11 -1.714 13.170 0.372 1.00 1.00 C ATOM 167 CG ARG A 11 -2.721 13.202 1.542 1.00 1.00 C ATOM 168 CD ARG A 11 -2.835 14.610 2.174 1.00 1.00 C ATOM 169 NE ARG A 11 -1.528 15.347 2.047 1.00 1.00 N ATOM 170 CZ ARG A 11 -1.548 16.586 1.659 1.00 1.00 C ATOM 171 NH1 ARG A 11 -1.934 17.472 2.530 1.00 1.00 N ATOM 172 NH2 ARG A 11 -1.190 16.849 0.435 1.00 1.00 N ATOM 0 H ARG A 11 1.060 12.773 -0.527 1.00 1.00 H new ATOM 0 HA ARG A 11 -0.518 12.292 1.949 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -1.406 14.179 0.096 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -2.162 12.720 -0.514 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.701 12.885 1.185 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.413 12.487 2.305 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.628 15.174 1.682 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -3.111 14.523 3.225 1.00 1.00 H new ATOM 0 HE ARG A 11 -0.645 14.883 2.261 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -2.204 17.180 3.469 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -1.967 18.459 2.274 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -0.905 16.092 -0.187 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -1.194 17.812 0.098 1.00 1.00 H new ATOM 186 N CYS A 12 0.327 10.142 0.802 1.00 1.00 N ATOM 187 CA CYS A 12 0.418 8.722 0.402 1.00 1.00 C ATOM 188 C CYS A 12 0.555 7.886 1.681 1.00 1.00 C ATOM 189 O CYS A 12 1.457 8.089 2.473 1.00 1.00 O ATOM 190 CB CYS A 12 1.645 8.535 -0.508 1.00 1.00 C ATOM 191 SG CYS A 12 2.994 7.586 0.244 1.00 1.00 S ATOM 0 H CYS A 12 1.038 10.439 1.470 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.468 8.406 -0.149 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.331 8.034 -1.424 1.00 1.00 H new ATOM 0 HB3 CYS A 12 2.023 9.516 -0.795 1.00 1.00 H new ATOM 196 N THR A 13 -0.365 6.985 1.855 1.00 1.00 N ATOM 197 CA THR A 13 -0.388 6.083 3.023 1.00 1.00 C ATOM 198 C THR A 13 -0.978 4.798 2.456 1.00 1.00 C ATOM 199 O THR A 13 -1.710 4.871 1.482 1.00 1.00 O ATOM 200 CB THR A 13 -1.300 6.686 4.116 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.562 6.043 4.040 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.669 8.138 3.863 1.00 1.00 C ATOM 0 H THR A 13 -1.134 6.835 1.202 1.00 1.00 H new ATOM 0 HA THR A 13 0.586 5.923 3.485 1.00 1.00 H new ATOM 0 HB THR A 13 -0.752 6.573 5.052 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.855 5.790 4.940 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.310 8.496 4.669 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.763 8.742 3.824 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.200 8.219 2.914 1.00 1.00 H new ATOM 210 N ALA A 14 -0.720 3.655 3.030 1.00 1.00 N ATOM 211 CA ALA A 14 -1.337 2.452 2.418 1.00 1.00 C ATOM 212 C ALA A 14 -2.802 2.436 2.922 1.00 1.00 C ATOM 213 O ALA A 14 -3.517 1.467 2.771 1.00 1.00 O ATOM 214 CB ALA A 14 -0.585 1.194 2.890 1.00 1.00 C ATOM 0 H ALA A 14 -0.139 3.506 3.855 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.294 2.469 1.329 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.037 0.310 2.441 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.460 1.260 2.588 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.645 1.120 3.976 1.00 1.00 H new ATOM 220 N PHE A 15 -3.205 3.524 3.526 1.00 1.00 N ATOM 221 CA PHE A 15 -4.560 3.693 4.060 1.00 1.00 C ATOM 222 C PHE A 15 -5.307 4.533 3.035 1.00 1.00 C ATOM 223 O PHE A 15 -6.442 4.900 3.255 1.00 1.00 O ATOM 224 CB PHE A 15 -4.495 4.424 5.387 1.00 1.00 C ATOM 225 CG PHE A 15 -3.171 4.168 6.117 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.605 2.907 6.138 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.526 5.210 6.740 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.411 2.693 6.769 1.00 1.00 C ATOM 229 CE2 PHE A 15 -1.330 5.001 7.374 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.763 3.742 7.393 1.00 1.00 C ATOM 0 H PHE A 15 -2.605 4.336 3.670 1.00 1.00 H new ATOM 0 HA PHE A 15 -5.055 2.737 4.229 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.615 5.494 5.218 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.325 4.105 6.018 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -3.110 2.085 5.652 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.964 6.197 6.729 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.975 1.705 6.780 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.828 5.824 7.861 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.181 3.578 7.892 1.00 1.00 H new ATOM 240 N GLN A 16 -4.642 4.866 1.961 1.00 1.00 N ATOM 241 CA GLN A 16 -5.305 5.658 0.895 1.00 1.00 C ATOM 242 C GLN A 16 -4.635 5.427 -0.436 1.00 1.00 C ATOM 243 O GLN A 16 -5.274 4.968 -1.360 1.00 1.00 O ATOM 244 CB GLN A 16 -5.261 7.159 1.157 1.00 1.00 C ATOM 245 CG GLN A 16 -4.650 7.472 2.502 1.00 1.00 C ATOM 246 CD GLN A 16 -4.620 8.983 2.707 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.273 9.504 3.745 1.00 1.00 O ATOM 248 NE2 GLN A 16 -4.982 9.742 1.721 1.00 1.00 N ATOM 0 H GLN A 16 -3.668 4.622 1.779 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.342 5.322 0.887 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.685 7.649 0.372 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.271 7.566 1.112 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.228 6.998 3.295 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.640 7.066 2.558 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -5.278 9.325 0.838 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -4.971 10.756 1.828 1.00 1.00 H new ATOM 257 N CYS A 17 -3.363 5.751 -0.482 1.00 1.00 N ATOM 258 CA CYS A 17 -2.562 5.593 -1.722 1.00 1.00 C ATOM 259 C CYS A 17 -3.010 4.380 -2.485 1.00 1.00 C ATOM 260 O CYS A 17 -3.416 4.424 -3.626 1.00 1.00 O ATOM 261 CB CYS A 17 -1.032 5.447 -1.395 1.00 1.00 C ATOM 262 SG CYS A 17 -0.069 6.633 -2.362 1.00 1.00 S ATOM 0 H CYS A 17 -2.842 6.126 0.311 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.715 6.488 -2.325 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.863 5.612 -0.331 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.701 4.432 -1.616 1.00 1.00 H new ATOM 267 N LYS A 18 -2.924 3.295 -1.782 1.00 1.00 N ATOM 268 CA LYS A 18 -3.328 2.021 -2.422 1.00 1.00 C ATOM 269 C LYS A 18 -3.592 0.908 -1.418 1.00 1.00 C ATOM 270 O LYS A 18 -2.828 -0.033 -1.301 1.00 1.00 O ATOM 271 CB LYS A 18 -2.195 1.652 -3.436 1.00 1.00 C ATOM 272 CG LYS A 18 -2.573 0.409 -4.267 1.00 1.00 C ATOM 273 CD LYS A 18 -3.821 0.641 -5.173 1.00 1.00 C ATOM 274 CE LYS A 18 -4.890 -0.462 -4.859 1.00 1.00 C ATOM 275 NZ LYS A 18 -5.828 -0.661 -6.008 1.00 1.00 N ATOM 0 H LYS A 18 -2.600 3.232 -0.817 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.281 2.145 -2.936 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.010 2.495 -4.102 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.267 1.463 -2.896 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.726 0.124 -4.891 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.769 -0.426 -3.594 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.238 1.632 -4.993 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.536 0.601 -6.224 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -4.388 -1.402 -4.631 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -5.456 -0.179 -3.971 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -6.522 -1.397 -5.766 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -6.325 0.230 -6.209 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.290 -0.955 -6.848 1.00 1.00 H new ATOM 289 N HIS A 19 -4.687 1.050 -0.724 1.00 1.00 N ATOM 290 CA HIS A 19 -5.113 0.054 0.305 1.00 1.00 C ATOM 291 C HIS A 19 -4.643 -1.410 0.061 1.00 1.00 C ATOM 292 O HIS A 19 -3.728 -1.892 0.709 1.00 1.00 O ATOM 293 CB HIS A 19 -6.640 0.140 0.349 1.00 1.00 C ATOM 294 CG HIS A 19 -7.129 1.493 0.857 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.392 2.642 0.143 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.372 1.679 2.116 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.809 3.553 0.978 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.771 2.919 2.122 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.325 1.839 -0.830 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.636 0.306 1.252 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.041 -0.037 -0.649 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.028 -0.649 0.993 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.271 0.989 2.941 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.109 4.571 0.777 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -8.045 3.380 2.990 1.00 1.00 H new ATOM 306 N SER A 20 -5.252 -2.107 -0.865 1.00 1.00 N ATOM 307 CA SER A 20 -4.840 -3.523 -1.132 1.00 1.00 C ATOM 308 C SER A 20 -3.524 -3.690 -1.908 1.00 1.00 C ATOM 309 O SER A 20 -3.401 -4.468 -2.838 1.00 1.00 O ATOM 310 CB SER A 20 -5.989 -4.237 -1.901 1.00 1.00 C ATOM 311 OG SER A 20 -6.981 -3.236 -2.133 1.00 1.00 O ATOM 0 H SER A 20 -6.014 -1.760 -1.447 1.00 1.00 H new ATOM 0 HA SER A 20 -4.653 -3.971 -0.156 1.00 1.00 H new ATOM 0 HB2 SER A 20 -5.629 -4.657 -2.841 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.396 -5.063 -1.318 1.00 1.00 H new ATOM 0 HG SER A 20 -7.735 -3.629 -2.620 1.00 1.00 H new ATOM 317 N ALA A 21 -2.537 -2.934 -1.533 1.00 1.00 N ATOM 318 CA ALA A 21 -1.243 -3.062 -2.232 1.00 1.00 C ATOM 319 C ALA A 21 -0.134 -2.817 -1.263 1.00 1.00 C ATOM 320 O ALA A 21 1.004 -2.812 -1.679 1.00 1.00 O ATOM 321 CB ALA A 21 -1.148 -2.065 -3.370 1.00 1.00 C ATOM 0 H ALA A 21 -2.571 -2.243 -0.783 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.164 -4.068 -2.644 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.187 -2.176 -3.872 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -1.953 -2.248 -4.082 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.236 -1.053 -2.975 1.00 1.00 H new ATOM 327 N LYS A 22 -0.430 -2.623 -0.008 1.00 1.00 N ATOM 328 CA LYS A 22 0.733 -2.391 0.896 1.00 1.00 C ATOM 329 C LYS A 22 1.578 -3.674 0.856 1.00 1.00 C ATOM 330 O LYS A 22 2.753 -3.688 1.135 1.00 1.00 O ATOM 331 CB LYS A 22 0.209 -2.092 2.312 1.00 1.00 C ATOM 332 CG LYS A 22 -0.514 -3.300 2.974 1.00 1.00 C ATOM 333 CD LYS A 22 -0.862 -2.842 4.403 1.00 1.00 C ATOM 334 CE LYS A 22 -1.335 -4.036 5.307 1.00 1.00 C ATOM 335 NZ LYS A 22 -2.810 -3.954 5.587 1.00 1.00 N ATOM 0 H LYS A 22 -1.360 -2.614 0.412 1.00 1.00 H new ATOM 0 HA LYS A 22 1.342 -1.541 0.589 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.044 -1.788 2.943 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.479 -1.248 2.266 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.412 -3.571 2.420 1.00 1.00 H new ATOM 0 HG3 LYS A 22 0.128 -4.180 2.990 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.010 -2.370 4.854 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.647 -2.087 4.360 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -1.108 -4.981 4.814 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -0.783 -4.025 6.247 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -3.095 -4.755 6.186 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -3.021 -3.062 6.078 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -3.336 -3.988 4.690 1.00 1.00 H new ATOM 349 N TYR A 23 0.921 -4.734 0.475 1.00 1.00 N ATOM 350 CA TYR A 23 1.600 -6.050 0.385 1.00 1.00 C ATOM 351 C TYR A 23 2.026 -6.328 -1.069 1.00 1.00 C ATOM 352 O TYR A 23 2.412 -7.427 -1.409 1.00 1.00 O ATOM 353 CB TYR A 23 0.610 -7.090 0.922 1.00 1.00 C ATOM 354 CG TYR A 23 -0.758 -7.017 0.222 1.00 1.00 C ATOM 355 CD1 TYR A 23 -0.971 -7.643 -0.991 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.801 -6.336 0.817 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.212 -7.588 -1.595 1.00 1.00 C ATOM 358 CE2 TYR A 23 -3.037 -6.283 0.212 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.255 -6.908 -0.995 1.00 1.00 C ATOM 360 OH TYR A 23 -4.506 -6.846 -1.577 1.00 1.00 O ATOM 0 H TYR A 23 -0.067 -4.741 0.220 1.00 1.00 H new ATOM 0 HA TYR A 23 2.516 -6.081 0.975 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.029 -8.088 0.791 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.475 -6.939 1.993 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -0.164 -8.178 -1.469 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -1.646 -5.841 1.764 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.369 -8.080 -2.543 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -3.843 -5.746 0.689 1.00 1.00 H new ATOM 0 HH TYR A 23 -5.186 -7.096 -0.918 1.00 1.00 H new ATOM 370 N ARG A 24 1.927 -5.309 -1.885 1.00 1.00 N ATOM 371 CA ARG A 24 2.321 -5.427 -3.317 1.00 1.00 C ATOM 372 C ARG A 24 3.643 -4.711 -3.502 1.00 1.00 C ATOM 373 O ARG A 24 4.564 -5.273 -4.063 1.00 1.00 O ATOM 374 CB ARG A 24 1.284 -4.784 -4.232 1.00 1.00 C ATOM 375 CG ARG A 24 0.583 -5.920 -5.035 1.00 1.00 C ATOM 376 CD ARG A 24 -0.929 -5.844 -4.846 1.00 1.00 C ATOM 377 NE ARG A 24 -1.379 -4.446 -5.117 1.00 1.00 N ATOM 378 CZ ARG A 24 -1.404 -4.011 -6.334 1.00 1.00 C ATOM 379 NH1 ARG A 24 -0.300 -3.516 -6.795 1.00 1.00 N ATOM 380 NH2 ARG A 24 -2.513 -4.104 -6.997 1.00 1.00 N ATOM 0 H ARG A 24 1.584 -4.388 -1.613 1.00 1.00 H new ATOM 0 HA ARG A 24 2.399 -6.483 -3.576 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.554 -4.224 -3.647 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.760 -4.076 -4.910 1.00 1.00 H new ATOM 0 HG2 ARG A 24 0.829 -5.832 -6.093 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.950 -6.891 -4.702 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.429 -6.539 -5.521 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.198 -6.137 -3.831 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.664 -3.839 -4.348 1.00 1.00 H new ATOM 0 HH11 ARG A 24 0.531 -3.484 -6.204 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -0.261 -3.158 -7.749 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -3.338 -4.512 -6.557 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -2.562 -3.769 -7.959 1.00 1.00 H new ATOM 394 N LEU A 25 3.705 -3.488 -3.047 1.00 1.00 N ATOM 395 CA LEU A 25 4.982 -2.758 -3.193 1.00 1.00 C ATOM 396 C LEU A 25 5.523 -3.005 -1.789 1.00 1.00 C ATOM 397 O LEU A 25 6.039 -4.068 -1.522 1.00 1.00 O ATOM 398 CB LEU A 25 4.731 -1.231 -3.511 1.00 1.00 C ATOM 399 CG LEU A 25 3.301 -0.697 -3.317 1.00 1.00 C ATOM 400 CD1 LEU A 25 2.246 -1.384 -4.225 1.00 1.00 C ATOM 401 CD2 LEU A 25 2.882 -0.707 -1.865 1.00 1.00 C ATOM 0 H LEU A 25 2.946 -2.980 -2.594 1.00 1.00 H new ATOM 0 HA LEU A 25 5.643 -3.066 -4.003 1.00 1.00 H new ATOM 0 HB2 LEU A 25 5.400 -0.641 -2.884 1.00 1.00 H new ATOM 0 HB3 LEU A 25 5.022 -1.049 -4.546 1.00 1.00 H new ATOM 0 HG LEU A 25 3.337 0.342 -3.643 1.00 1.00 H new ATOM 0 HD11 LEU A 25 1.263 -0.954 -4.031 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.510 -1.228 -5.271 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.223 -2.453 -4.012 1.00 1.00 H new ATOM 0 HD21 LEU A 25 1.866 -0.322 -1.777 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.918 -1.727 -1.483 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.560 -0.079 -1.286 1.00 1.00 H new ATOM 413 N SER A 26 5.383 -2.036 -0.940 1.00 1.00 N ATOM 414 CA SER A 26 5.868 -2.165 0.471 1.00 1.00 C ATOM 415 C SER A 26 4.809 -1.514 1.352 1.00 1.00 C ATOM 416 O SER A 26 4.377 -2.042 2.353 1.00 1.00 O ATOM 417 CB SER A 26 7.219 -1.451 0.607 1.00 1.00 C ATOM 418 OG SER A 26 8.047 -2.190 -0.281 1.00 1.00 O ATOM 0 H SER A 26 4.946 -1.141 -1.159 1.00 1.00 H new ATOM 0 HA SER A 26 6.015 -3.205 0.763 1.00 1.00 H new ATOM 0 HB2 SER A 26 7.154 -0.401 0.322 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.593 -1.481 1.630 1.00 1.00 H new ATOM 0 HG SER A 26 8.951 -1.813 -0.275 1.00 1.00 H new ATOM 424 N PHE A 27 4.432 -0.342 0.916 1.00 1.00 N ATOM 425 CA PHE A 27 3.406 0.460 1.627 1.00 1.00 C ATOM 426 C PHE A 27 2.697 1.372 0.623 1.00 1.00 C ATOM 427 O PHE A 27 1.507 1.274 0.401 1.00 1.00 O ATOM 428 CB PHE A 27 4.046 1.347 2.705 1.00 1.00 C ATOM 429 CG PHE A 27 4.342 0.564 3.990 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.317 0.140 4.819 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.649 0.277 4.338 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.593 -0.559 5.977 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.922 -0.421 5.494 1.00 1.00 C ATOM 434 CZ PHE A 27 4.897 -0.839 6.314 1.00 1.00 C ATOM 0 H PHE A 27 4.804 0.100 0.075 1.00 1.00 H new ATOM 0 HA PHE A 27 2.704 -0.228 2.098 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.971 1.775 2.320 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.380 2.179 2.933 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.292 0.358 4.557 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.459 0.601 3.701 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.787 -0.885 6.617 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.945 -0.642 5.759 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.117 -1.385 7.219 1.00 1.00 H new ATOM 444 N CYS A 28 3.479 2.238 0.037 1.00 1.00 N ATOM 445 CA CYS A 28 2.953 3.221 -0.969 1.00 1.00 C ATOM 446 C CYS A 28 3.402 3.047 -2.436 1.00 1.00 C ATOM 447 O CYS A 28 4.492 2.598 -2.726 1.00 1.00 O ATOM 448 CB CYS A 28 3.370 4.627 -0.533 1.00 1.00 C ATOM 449 SG CYS A 28 2.288 5.694 0.455 1.00 1.00 S ATOM 0 H CYS A 28 4.481 2.311 0.213 1.00 1.00 H new ATOM 0 HA CYS A 28 1.878 3.042 -0.975 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.299 4.519 0.027 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.609 5.179 -1.442 1.00 1.00 H new ATOM 454 N ARG A 29 2.492 3.412 -3.299 1.00 1.00 N ATOM 455 CA ARG A 29 2.653 3.376 -4.776 1.00 1.00 C ATOM 456 C ARG A 29 1.775 4.464 -5.493 1.00 1.00 C ATOM 457 O ARG A 29 2.172 5.574 -5.772 1.00 1.00 O ATOM 458 CB ARG A 29 2.281 1.948 -5.243 1.00 1.00 C ATOM 459 CG ARG A 29 3.533 1.290 -5.875 1.00 1.00 C ATOM 460 CD ARG A 29 3.719 1.804 -7.293 1.00 1.00 C ATOM 461 NE ARG A 29 2.663 1.203 -8.151 1.00 1.00 N ATOM 462 CZ ARG A 29 3.042 0.577 -9.221 1.00 1.00 C ATOM 463 NH1 ARG A 29 3.386 -0.674 -9.112 1.00 1.00 N ATOM 464 NH2 ARG A 29 3.057 1.252 -10.328 1.00 1.00 N ATOM 0 H ARG A 29 1.577 3.759 -3.010 1.00 1.00 H new ATOM 0 HA ARG A 29 3.683 3.610 -5.044 1.00 1.00 H new ATOM 0 HB2 ARG A 29 1.927 1.355 -4.400 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.468 1.987 -5.968 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.416 1.516 -5.277 1.00 1.00 H new ATOM 0 HG3 ARG A 29 3.422 0.206 -5.882 1.00 1.00 H new ATOM 0 HD2 ARG A 29 3.652 2.892 -7.314 1.00 1.00 H new ATOM 0 HD3 ARG A 29 4.708 1.538 -7.666 1.00 1.00 H new ATOM 0 HE ARG A 29 1.676 1.281 -7.906 1.00 1.00 H new ATOM 0 HH11 ARG A 29 3.353 -1.135 -8.203 1.00 1.00 H new ATOM 0 HH12 ARG A 29 3.689 -1.193 -9.936 1.00 1.00 H new ATOM 0 HH21 ARG A 29 2.778 2.233 -10.331 1.00 1.00 H new ATOM 0 HH22 ARG A 29 3.348 0.802 -11.196 1.00 1.00 H new ATOM 478 N LYS A 30 0.560 4.082 -5.758 1.00 1.00 N ATOM 479 CA LYS A 30 -0.470 4.948 -6.450 1.00 1.00 C ATOM 480 C LYS A 30 -0.530 6.528 -6.329 1.00 1.00 C ATOM 481 O LYS A 30 -0.563 7.187 -7.352 1.00 1.00 O ATOM 482 CB LYS A 30 -1.799 4.298 -6.034 1.00 1.00 C ATOM 483 CG LYS A 30 -3.059 5.049 -6.502 1.00 1.00 C ATOM 484 CD LYS A 30 -3.372 4.742 -7.980 1.00 1.00 C ATOM 485 CE LYS A 30 -3.889 6.038 -8.628 1.00 1.00 C ATOM 486 NZ LYS A 30 -2.753 7.003 -8.743 1.00 1.00 N ATOM 0 H LYS A 30 0.209 3.156 -5.514 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.180 4.947 -7.501 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.830 3.283 -6.429 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.824 4.218 -4.947 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.908 4.764 -5.881 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.916 6.122 -6.373 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.479 4.387 -8.494 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.119 3.952 -8.057 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -4.307 5.828 -9.612 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.690 6.468 -8.027 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -2.968 7.859 -8.193 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -1.885 6.563 -8.375 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.615 7.259 -9.741 1.00 1.00 H new ATOM 500 N THR A 31 -0.565 7.074 -5.145 1.00 1.00 N ATOM 501 CA THR A 31 -0.635 8.585 -4.896 1.00 1.00 C ATOM 502 C THR A 31 0.633 9.126 -4.240 1.00 1.00 C ATOM 503 O THR A 31 0.801 10.273 -3.863 1.00 1.00 O ATOM 504 CB THR A 31 -1.852 8.745 -4.044 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.968 8.616 -4.925 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.042 10.100 -3.367 1.00 1.00 C ATOM 0 H THR A 31 -0.548 6.525 -4.285 1.00 1.00 H new ATOM 0 HA THR A 31 -0.703 9.162 -5.818 1.00 1.00 H new ATOM 0 HB THR A 31 -1.754 8.007 -3.248 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.800 8.711 -4.416 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.960 10.087 -2.779 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.194 10.302 -2.712 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.108 10.880 -4.126 1.00 1.00 H new ATOM 514 N CYS A 32 1.477 8.169 -4.164 1.00 1.00 N ATOM 515 CA CYS A 32 2.826 8.267 -3.594 1.00 1.00 C ATOM 516 C CYS A 32 3.886 8.654 -4.640 1.00 1.00 C ATOM 517 O CYS A 32 3.679 8.583 -5.833 1.00 1.00 O ATOM 518 CB CYS A 32 3.027 6.898 -2.969 1.00 1.00 C ATOM 519 SG CYS A 32 1.626 5.742 -2.973 1.00 1.00 S ATOM 0 H CYS A 32 1.264 7.233 -4.508 1.00 1.00 H new ATOM 0 HA CYS A 32 2.935 9.067 -2.862 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.859 6.416 -3.483 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.334 7.046 -1.934 1.00 1.00 H new ATOM 524 N GLY A 33 5.009 9.065 -4.117 1.00 1.00 N ATOM 525 CA GLY A 33 6.176 9.490 -4.948 1.00 1.00 C ATOM 526 C GLY A 33 7.376 8.634 -4.565 1.00 1.00 C ATOM 527 O GLY A 33 8.501 9.095 -4.538 1.00 1.00 O ATOM 0 H GLY A 33 5.172 9.126 -3.112 1.00 1.00 H new ATOM 0 HA2 GLY A 33 5.950 9.373 -6.008 1.00 1.00 H new ATOM 0 HA3 GLY A 33 6.395 10.545 -4.783 1.00 1.00 H new ATOM 531 N THR A 34 7.071 7.401 -4.267 1.00 1.00 N ATOM 532 CA THR A 34 8.122 6.415 -3.875 1.00 1.00 C ATOM 533 C THR A 34 8.164 5.440 -5.051 1.00 1.00 C ATOM 534 O THR A 34 8.910 5.693 -5.978 1.00 1.00 O ATOM 535 CB THR A 34 7.695 5.763 -2.502 1.00 1.00 C ATOM 536 OG1 THR A 34 8.084 4.396 -2.496 1.00 1.00 O ATOM 537 CG2 THR A 34 6.180 5.672 -2.290 1.00 1.00 C ATOM 0 H THR A 34 6.122 7.027 -4.278 1.00 1.00 H new ATOM 0 HA THR A 34 9.117 6.826 -3.704 1.00 1.00 H new ATOM 0 HB THR A 34 8.158 6.396 -1.745 1.00 1.00 H new ATOM 0 HG1 THR A 34 7.823 3.985 -1.645 1.00 1.00 H new ATOM 0 HG21 THR A 34 5.975 5.212 -1.323 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.748 6.673 -2.315 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.738 5.066 -3.081 1.00 1.00 H new HETATM 545 N ABA A 35 7.406 4.378 -5.021 1.00 1.00 N HETATM 546 CA ABA A 35 7.424 3.415 -6.168 1.00 1.00 C HETATM 547 C ABA A 35 6.192 3.667 -7.057 1.00 1.00 C HETATM 548 O ABA A 35 5.289 4.335 -6.577 1.00 1.00 O HETATM 549 CB ABA A 35 7.392 1.977 -5.620 1.00 1.00 C HETATM 550 CG ABA A 35 8.781 1.607 -5.052 1.00 1.00 C HETATM 551 OXT ABA A 35 6.222 3.177 -8.175 1.00 1.00 O HETATM 0 HG3 ABA A 35 9.040 2.295 -4.247 1.00 1.00 H new HETATM 0 HG2 ABA A 35 9.528 1.676 -5.843 1.00 1.00 H new HETATM 0 HG1 ABA A 35 8.756 0.589 -4.665 1.00 1.00 H new HETATM 0 HB3 ABA A 35 7.115 1.281 -6.412 1.00 1.00 H new HETATM 0 HB2 ABA A 35 6.635 1.891 -4.841 1.00 1.00 H new HETATM 0 HA ABA A 35 8.329 3.554 -6.760 1.00 1.00 H new TER 559 ABA A 35