USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=13 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 Single : A 1 ARG N :NH3+ -163:sc= 0 (180deg=-0.19) USER MOD Single : A 2 SER OG : rot 69:sc= 1.14 USER MOD Single : A 6 THR OG1 : rot 96:sc= 0.18 USER MOD Single : A 9 LYS NZ :NH3+ -149:sc= -0.236 (180deg=-1.24!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 139:sc= -2.86! USER MOD Single : A 16 GLN :FLIP amide:sc= -1.56! C(o=-3.3!,f=-1.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.2! C(o=-5.2!,f=-4.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.172 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 2:sc= 0.683 USER MOD Single : A 26 SER OG : rot 16:sc= 1.2 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.685 USER MOD Single : A 34 THR OG1 : rot 158:sc= 0.258 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.628 15.299 10.125 1.00 1.00 N ATOM 2 CA ARG A 1 -2.343 15.119 8.827 1.00 1.00 C ATOM 3 C ARG A 1 -1.375 15.489 7.686 1.00 1.00 C ATOM 4 O ARG A 1 -1.213 16.645 7.343 1.00 1.00 O ATOM 5 CB ARG A 1 -3.625 16.030 8.807 1.00 1.00 C ATOM 6 CG ARG A 1 -4.548 15.611 10.004 1.00 1.00 C ATOM 7 CD ARG A 1 -6.047 15.982 9.820 1.00 1.00 C ATOM 8 NE ARG A 1 -6.497 15.750 8.409 1.00 1.00 N ATOM 9 CZ ARG A 1 -7.333 16.594 7.870 1.00 1.00 C ATOM 10 NH1 ARG A 1 -6.849 17.654 7.296 1.00 1.00 N ATOM 11 NH2 ARG A 1 -8.604 16.322 7.941 1.00 1.00 N ATOM 0 H1 ARG A 1 -2.140 14.794 10.876 1.00 1.00 H new ATOM 0 H2 ARG A 1 -0.664 14.917 10.046 1.00 1.00 H new ATOM 0 H3 ARG A 1 -1.581 16.311 10.358 1.00 1.00 H new ATOM 0 HA ARG A 1 -2.664 14.085 8.699 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -3.346 17.080 8.893 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -4.156 15.918 7.861 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -4.468 14.534 10.149 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -4.179 16.083 10.914 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -6.657 15.388 10.501 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -6.200 17.028 10.085 1.00 1.00 H new ATOM 0 HE ARG A 1 -6.156 14.947 7.880 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -5.841 17.808 7.276 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -7.477 18.333 6.866 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -8.918 15.471 8.407 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -9.286 16.960 7.530 1.00 1.00 H new ATOM 27 N SER A 2 -0.757 14.461 7.163 1.00 1.00 N ATOM 28 CA SER A 2 0.235 14.527 6.040 1.00 1.00 C ATOM 29 C SER A 2 0.663 13.065 5.817 1.00 1.00 C ATOM 30 O SER A 2 -0.101 12.198 6.190 1.00 1.00 O ATOM 31 CB SER A 2 1.434 15.438 6.455 1.00 1.00 C ATOM 32 OG SER A 2 1.033 16.717 5.966 1.00 1.00 O ATOM 0 H SER A 2 -0.913 13.509 7.495 1.00 1.00 H new ATOM 0 HA SER A 2 -0.169 14.959 5.125 1.00 1.00 H new ATOM 0 HB2 SER A 2 1.584 15.445 7.535 1.00 1.00 H new ATOM 0 HB3 SER A 2 2.370 15.107 6.005 1.00 1.00 H new ATOM 0 HG SER A 2 0.277 17.047 6.495 1.00 1.00 H new HETATM 38 N ABA A 3 1.806 12.813 5.239 1.00 1.00 N HETATM 39 CA ABA A 3 2.264 11.399 5.003 1.00 1.00 C HETATM 40 C ABA A 3 2.702 10.700 6.319 1.00 1.00 C HETATM 41 O ABA A 3 2.510 11.239 7.394 1.00 1.00 O HETATM 42 CB ABA A 3 3.450 11.439 3.999 1.00 1.00 C HETATM 43 CG ABA A 3 3.064 10.713 2.710 1.00 1.00 C HETATM 0 HG3 ABA A 3 2.198 11.201 2.263 1.00 1.00 H new HETATM 0 HG2 ABA A 3 2.819 9.675 2.936 1.00 1.00 H new HETATM 0 HG1 ABA A 3 3.899 10.745 2.010 1.00 1.00 H new HETATM 0 HB3 ABA A 3 4.329 10.970 4.442 1.00 1.00 H new HETATM 0 HB2 ABA A 3 3.717 12.473 3.779 1.00 1.00 H new HETATM 0 HA ABA A 3 1.432 10.820 4.601 1.00 1.00 H new ATOM 51 N ILE A 4 3.274 9.527 6.178 1.00 1.00 N ATOM 52 CA ILE A 4 3.760 8.723 7.309 1.00 1.00 C ATOM 53 C ILE A 4 5.301 8.737 7.262 1.00 1.00 C ATOM 54 O ILE A 4 5.905 9.792 7.260 1.00 1.00 O ATOM 55 CB ILE A 4 3.169 7.291 7.140 1.00 1.00 C ATOM 56 CG1 ILE A 4 3.548 6.521 5.808 1.00 1.00 C ATOM 57 CG2 ILE A 4 1.659 7.316 7.303 1.00 1.00 C ATOM 58 CD1 ILE A 4 2.872 7.075 4.551 1.00 1.00 C ATOM 0 H ILE A 4 3.423 9.086 5.270 1.00 1.00 H new ATOM 0 HA ILE A 4 3.450 9.111 8.279 1.00 1.00 H new ATOM 0 HB ILE A 4 3.647 6.719 7.935 1.00 1.00 H new ATOM 0 HG12 ILE A 4 4.629 6.560 5.673 1.00 1.00 H new ATOM 0 HG13 ILE A 4 3.279 5.471 5.919 1.00 1.00 H new ATOM 0 HG21 ILE A 4 1.263 6.308 7.182 1.00 1.00 H new ATOM 0 HG22 ILE A 4 1.406 7.688 8.296 1.00 1.00 H new ATOM 0 HG23 ILE A 4 1.222 7.970 6.548 1.00 1.00 H new ATOM 0 HD11 ILE A 4 3.184 6.493 3.684 1.00 1.00 H new ATOM 0 HD12 ILE A 4 1.790 7.010 4.661 1.00 1.00 H new ATOM 0 HD13 ILE A 4 3.161 8.117 4.412 1.00 1.00 H new ATOM 70 N ASP A 5 5.861 7.566 7.208 1.00 1.00 N ATOM 71 CA ASP A 5 7.329 7.341 7.160 1.00 1.00 C ATOM 72 C ASP A 5 7.802 6.918 5.751 1.00 1.00 C ATOM 73 O ASP A 5 8.671 6.081 5.613 1.00 1.00 O ATOM 74 CB ASP A 5 7.647 6.240 8.219 1.00 1.00 C ATOM 75 CG ASP A 5 6.967 4.891 7.886 1.00 1.00 C ATOM 76 OD1 ASP A 5 5.949 4.914 7.203 1.00 1.00 O ATOM 77 OD2 ASP A 5 7.520 3.904 8.347 1.00 1.00 O ATOM 0 H ASP A 5 5.322 6.700 7.194 1.00 1.00 H new ATOM 0 HA ASP A 5 7.862 8.265 7.384 1.00 1.00 H new ATOM 0 HB2 ASP A 5 8.726 6.096 8.277 1.00 1.00 H new ATOM 0 HB3 ASP A 5 7.317 6.578 9.201 1.00 1.00 H new ATOM 82 N THR A 6 7.248 7.500 4.725 1.00 1.00 N ATOM 83 CA THR A 6 7.662 7.130 3.335 1.00 1.00 C ATOM 84 C THR A 6 8.733 8.105 2.795 1.00 1.00 C ATOM 85 O THR A 6 9.475 8.696 3.557 1.00 1.00 O ATOM 86 CB THR A 6 6.362 7.142 2.484 1.00 1.00 C ATOM 87 OG1 THR A 6 5.619 8.242 3.006 1.00 1.00 O ATOM 88 CG2 THR A 6 5.490 5.923 2.791 1.00 1.00 C ATOM 0 H THR A 6 6.525 8.217 4.785 1.00 1.00 H new ATOM 0 HA THR A 6 8.129 6.146 3.300 1.00 1.00 H new ATOM 0 HB THR A 6 6.604 7.174 1.422 1.00 1.00 H new ATOM 0 HG1 THR A 6 5.777 9.036 2.453 1.00 1.00 H new ATOM 0 HG21 THR A 6 4.587 5.958 2.181 1.00 1.00 H new ATOM 0 HG22 THR A 6 6.045 5.012 2.565 1.00 1.00 H new ATOM 0 HG23 THR A 6 5.215 5.928 3.846 1.00 1.00 H new ATOM 96 N ILE A 7 8.788 8.246 1.491 1.00 1.00 N ATOM 97 CA ILE A 7 9.789 9.165 0.843 1.00 1.00 C ATOM 98 C ILE A 7 9.148 10.497 0.404 1.00 1.00 C ATOM 99 O ILE A 7 9.702 11.544 0.687 1.00 1.00 O ATOM 100 CB ILE A 7 10.433 8.477 -0.424 1.00 1.00 C ATOM 101 CG1 ILE A 7 9.915 7.018 -0.610 1.00 1.00 C ATOM 102 CG2 ILE A 7 11.973 8.475 -0.264 1.00 1.00 C ATOM 103 CD1 ILE A 7 10.617 6.332 -1.802 1.00 1.00 C ATOM 0 H ILE A 7 8.175 7.759 0.837 1.00 1.00 H new ATOM 0 HA ILE A 7 10.555 9.373 1.590 1.00 1.00 H new ATOM 0 HB ILE A 7 10.146 9.042 -1.311 1.00 1.00 H new ATOM 0 HG12 ILE A 7 10.093 6.446 0.300 1.00 1.00 H new ATOM 0 HG13 ILE A 7 8.838 7.029 -0.774 1.00 1.00 H new ATOM 0 HG21 ILE A 7 12.429 8.002 -1.134 1.00 1.00 H new ATOM 0 HG22 ILE A 7 12.331 9.501 -0.180 1.00 1.00 H new ATOM 0 HG23 ILE A 7 12.245 7.921 0.634 1.00 1.00 H new ATOM 0 HD11 ILE A 7 10.239 5.316 -1.911 1.00 1.00 H new ATOM 0 HD12 ILE A 7 10.417 6.894 -2.714 1.00 1.00 H new ATOM 0 HD13 ILE A 7 11.692 6.302 -1.623 1.00 1.00 H new ATOM 115 N PRO A 8 8.022 10.478 -0.272 1.00 1.00 N ATOM 116 CA PRO A 8 7.210 11.696 -0.446 1.00 1.00 C ATOM 117 C PRO A 8 6.519 11.974 0.873 1.00 1.00 C ATOM 118 O PRO A 8 5.896 11.119 1.478 1.00 1.00 O ATOM 119 CB PRO A 8 6.187 11.453 -1.556 1.00 1.00 C ATOM 120 CG PRO A 8 6.045 9.921 -1.552 1.00 1.00 C ATOM 121 CD PRO A 8 7.351 9.345 -0.968 1.00 1.00 C ATOM 0 HA PRO A 8 7.823 12.552 -0.727 1.00 1.00 H new ATOM 0 HB2 PRO A 8 5.239 11.949 -1.349 1.00 1.00 H new ATOM 0 HB3 PRO A 8 6.537 11.825 -2.519 1.00 1.00 H new ATOM 0 HG2 PRO A 8 5.188 9.615 -0.952 1.00 1.00 H new ATOM 0 HG3 PRO A 8 5.877 9.547 -2.562 1.00 1.00 H new ATOM 0 HD2 PRO A 8 7.143 8.530 -0.275 1.00 1.00 H new ATOM 0 HD3 PRO A 8 7.986 8.940 -1.756 1.00 1.00 H new ATOM 129 N LYS A 9 6.668 13.197 1.258 1.00 1.00 N ATOM 130 CA LYS A 9 6.072 13.681 2.519 1.00 1.00 C ATOM 131 C LYS A 9 4.792 14.446 2.151 1.00 1.00 C ATOM 132 O LYS A 9 4.541 15.541 2.618 1.00 1.00 O ATOM 133 CB LYS A 9 7.155 14.544 3.194 1.00 1.00 C ATOM 134 CG LYS A 9 7.619 15.721 2.291 1.00 1.00 C ATOM 135 CD LYS A 9 8.199 16.824 3.212 1.00 1.00 C ATOM 136 CE LYS A 9 9.136 17.752 2.432 1.00 1.00 C ATOM 137 NZ LYS A 9 10.225 16.951 1.790 1.00 1.00 N ATOM 0 H LYS A 9 7.192 13.901 0.738 1.00 1.00 H new ATOM 0 HA LYS A 9 5.780 12.900 3.220 1.00 1.00 H new ATOM 0 HB2 LYS A 9 6.768 14.940 4.133 1.00 1.00 H new ATOM 0 HB3 LYS A 9 8.013 13.919 3.441 1.00 1.00 H new ATOM 0 HG2 LYS A 9 8.372 15.383 1.579 1.00 1.00 H new ATOM 0 HG3 LYS A 9 6.783 16.109 1.710 1.00 1.00 H new ATOM 0 HD2 LYS A 9 7.386 17.404 3.647 1.00 1.00 H new ATOM 0 HD3 LYS A 9 8.741 16.365 4.039 1.00 1.00 H new ATOM 0 HE2 LYS A 9 8.575 18.295 1.671 1.00 1.00 H new ATOM 0 HE3 LYS A 9 9.566 18.496 3.102 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 11.089 17.526 1.729 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 10.414 16.102 2.360 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 9.930 16.667 0.834 1.00 1.00 H new ATOM 151 N SER A 10 4.016 13.815 1.307 1.00 1.00 N ATOM 152 CA SER A 10 2.729 14.420 0.840 1.00 1.00 C ATOM 153 C SER A 10 1.560 13.713 1.562 1.00 1.00 C ATOM 154 O SER A 10 1.404 13.891 2.758 1.00 1.00 O ATOM 155 CB SER A 10 2.655 14.243 -0.714 1.00 1.00 C ATOM 156 OG SER A 10 3.898 14.745 -1.205 1.00 1.00 O ATOM 0 H SER A 10 4.221 12.895 0.916 1.00 1.00 H new ATOM 0 HA SER A 10 2.668 15.483 1.073 1.00 1.00 H new ATOM 0 HB2 SER A 10 2.518 13.196 -0.985 1.00 1.00 H new ATOM 0 HB3 SER A 10 1.814 14.794 -1.134 1.00 1.00 H new ATOM 0 HG SER A 10 3.921 14.663 -2.181 1.00 1.00 H new ATOM 162 N ARG A 11 0.759 12.954 0.862 1.00 1.00 N ATOM 163 CA ARG A 11 -0.384 12.236 1.495 1.00 1.00 C ATOM 164 C ARG A 11 -0.529 10.923 0.732 1.00 1.00 C ATOM 165 O ARG A 11 -1.467 10.686 -0.003 1.00 1.00 O ATOM 166 CB ARG A 11 -1.656 13.129 1.393 1.00 1.00 C ATOM 167 CG ARG A 11 -2.059 13.508 2.841 1.00 1.00 C ATOM 168 CD ARG A 11 -2.580 14.957 2.933 1.00 1.00 C ATOM 169 NE ARG A 11 -1.505 15.880 2.433 1.00 1.00 N ATOM 170 CZ ARG A 11 -0.855 16.640 3.261 1.00 1.00 C ATOM 171 NH1 ARG A 11 -1.477 17.654 3.777 1.00 1.00 N ATOM 172 NH2 ARG A 11 0.380 16.343 3.533 1.00 1.00 N ATOM 0 H ARG A 11 0.852 12.799 -0.142 1.00 1.00 H new ATOM 0 HA ARG A 11 -0.229 12.028 2.554 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -1.454 14.022 0.802 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -2.464 12.594 0.895 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -2.829 12.822 3.195 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -1.199 13.389 3.500 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.486 15.073 2.338 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -2.841 15.202 3.963 1.00 1.00 H new ATOM 0 HE ARG A 11 -1.285 15.910 1.438 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -2.450 17.836 3.529 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -0.994 18.270 4.431 1.00 1.00 H new ATOM 0 HH21 ARG A 11 0.816 15.529 3.099 1.00 1.00 H new ATOM 0 HH22 ARG A 11 0.913 16.923 4.180 1.00 1.00 H new ATOM 186 N CYS A 12 0.446 10.097 0.952 1.00 1.00 N ATOM 187 CA CYS A 12 0.513 8.763 0.304 1.00 1.00 C ATOM 188 C CYS A 12 0.690 7.778 1.440 1.00 1.00 C ATOM 189 O CYS A 12 1.620 7.903 2.204 1.00 1.00 O ATOM 190 CB CYS A 12 1.722 8.716 -0.673 1.00 1.00 C ATOM 191 SG CYS A 12 3.280 7.944 -0.128 1.00 1.00 S ATOM 0 H CYS A 12 1.227 10.298 1.576 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.377 8.535 -0.282 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.396 8.195 -1.573 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.949 9.742 -0.963 1.00 1.00 H new ATOM 196 N THR A 13 -0.197 6.842 1.572 1.00 1.00 N ATOM 197 CA THR A 13 -0.075 5.855 2.650 1.00 1.00 C ATOM 198 C THR A 13 -0.671 4.590 2.100 1.00 1.00 C ATOM 199 O THR A 13 -1.402 4.609 1.126 1.00 1.00 O ATOM 200 CB THR A 13 -0.850 6.353 3.897 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.149 5.776 3.887 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.130 7.860 3.877 1.00 1.00 C ATOM 0 H THR A 13 -1.010 6.723 0.967 1.00 1.00 H new ATOM 0 HA THR A 13 0.957 5.695 2.962 1.00 1.00 H new ATOM 0 HB THR A 13 -0.230 6.087 4.753 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.390 5.497 4.795 1.00 1.00 H new ATOM 0 HG21 THR A 13 -1.675 8.141 4.778 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.187 8.405 3.839 1.00 1.00 H new ATOM 0 HG23 THR A 13 -1.728 8.107 3.000 1.00 1.00 H new ATOM 210 N ALA A 14 -0.382 3.503 2.742 1.00 1.00 N ATOM 211 CA ALA A 14 -0.956 2.247 2.224 1.00 1.00 C ATOM 212 C ALA A 14 -2.428 2.223 2.694 1.00 1.00 C ATOM 213 O ALA A 14 -3.170 1.289 2.466 1.00 1.00 O ATOM 214 CB ALA A 14 -0.146 1.108 2.810 1.00 1.00 C ATOM 0 H ALA A 14 0.205 3.429 3.573 1.00 1.00 H new ATOM 0 HA ALA A 14 -0.926 2.159 1.138 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.541 0.158 2.450 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.896 1.208 2.505 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.210 1.138 3.898 1.00 1.00 H new ATOM 220 N PHE A 15 -2.788 3.291 3.364 1.00 1.00 N ATOM 221 CA PHE A 15 -4.130 3.519 3.910 1.00 1.00 C ATOM 222 C PHE A 15 -4.842 4.425 2.908 1.00 1.00 C ATOM 223 O PHE A 15 -5.944 4.857 3.155 1.00 1.00 O ATOM 224 CB PHE A 15 -4.027 4.206 5.260 1.00 1.00 C ATOM 225 CG PHE A 15 -2.698 3.906 5.963 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.116 2.654 5.897 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.062 4.906 6.653 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.917 2.407 6.505 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.862 4.668 7.266 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.277 3.418 7.198 1.00 1.00 C ATOM 0 H PHE A 15 -2.144 4.058 3.557 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.672 2.585 4.056 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.130 5.283 5.126 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.853 3.883 5.894 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.615 1.862 5.359 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.511 5.887 6.713 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.471 1.425 6.444 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.369 5.462 7.807 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.671 3.232 7.681 1.00 1.00 H new ATOM 240 N GLN A 16 -4.164 4.745 1.835 1.00 1.00 N ATOM 241 CA GLN A 16 -4.771 5.590 0.767 1.00 1.00 C ATOM 242 C GLN A 16 -4.157 5.238 -0.581 1.00 1.00 C ATOM 243 O GLN A 16 -4.842 4.778 -1.472 1.00 1.00 O ATOM 244 CB GLN A 16 -4.550 7.094 0.979 1.00 1.00 C ATOM 245 CG GLN A 16 -4.052 7.409 2.372 1.00 1.00 C ATOM 246 CD GLN A 16 -3.993 8.931 2.555 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.139 9.660 1.493 1.00 1.00 O flip ATOM 248 NE2 GLN A 16 -3.815 9.463 3.631 1.00 1.00 N flip ATOM 0 H GLN A 16 -3.204 4.452 1.653 1.00 1.00 H new ATOM 0 HA GLN A 16 -5.841 5.386 0.802 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -3.831 7.460 0.247 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -5.485 7.625 0.801 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.714 6.967 3.116 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.064 6.974 2.525 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -3.700 8.893 4.469 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -3.781 10.480 3.698 1.00 1.00 H new ATOM 257 N CYS A 17 -2.872 5.473 -0.665 1.00 1.00 N ATOM 258 CA CYS A 17 -2.091 5.198 -1.910 1.00 1.00 C ATOM 259 C CYS A 17 -2.557 3.953 -2.576 1.00 1.00 C ATOM 260 O CYS A 17 -2.848 3.905 -3.756 1.00 1.00 O ATOM 261 CB CYS A 17 -0.539 4.981 -1.673 1.00 1.00 C ATOM 262 SG CYS A 17 0.517 5.640 -2.996 1.00 1.00 S ATOM 0 H CYS A 17 -2.316 5.855 0.100 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.253 6.091 -2.514 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.258 5.452 -0.731 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.345 3.914 -1.567 1.00 1.00 H new ATOM 267 N LYS A 18 -2.609 2.939 -1.766 1.00 1.00 N ATOM 268 CA LYS A 18 -3.047 1.663 -2.356 1.00 1.00 C ATOM 269 C LYS A 18 -3.465 0.613 -1.331 1.00 1.00 C ATOM 270 O LYS A 18 -2.787 -0.387 -1.181 1.00 1.00 O ATOM 271 CB LYS A 18 -1.847 1.211 -3.267 1.00 1.00 C ATOM 272 CG LYS A 18 -2.288 0.517 -4.598 1.00 1.00 C ATOM 273 CD LYS A 18 -3.623 -0.292 -4.478 1.00 1.00 C ATOM 274 CE LYS A 18 -4.872 0.525 -4.903 1.00 1.00 C ATOM 275 NZ LYS A 18 -5.590 -0.187 -6.006 1.00 1.00 N ATOM 0 H LYS A 18 -2.379 2.937 -0.772 1.00 1.00 H new ATOM 0 HA LYS A 18 -3.964 1.790 -2.931 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.238 2.082 -3.508 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.214 0.525 -2.704 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.403 1.276 -5.372 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -1.495 -0.155 -4.926 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -3.555 -1.187 -5.096 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.748 -0.625 -3.448 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -5.538 0.660 -4.050 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -4.573 1.520 -5.234 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -6.426 0.363 -6.288 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -4.954 -0.293 -6.822 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.889 -1.127 -5.676 1.00 1.00 H new ATOM 289 N HIS A 19 -4.563 0.879 -0.677 1.00 1.00 N ATOM 290 CA HIS A 19 -5.128 -0.033 0.357 1.00 1.00 C ATOM 291 C HIS A 19 -4.795 -1.532 0.153 1.00 1.00 C ATOM 292 O HIS A 19 -3.837 -2.054 0.701 1.00 1.00 O ATOM 293 CB HIS A 19 -6.639 0.196 0.336 1.00 1.00 C ATOM 294 CG HIS A 19 -6.991 1.569 0.865 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.135 2.737 0.155 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.206 1.766 2.127 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.447 3.682 0.994 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.470 3.039 2.133 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.112 1.726 -0.824 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.675 0.203 1.320 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.012 0.089 -0.683 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.134 -0.566 0.938 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.175 1.065 2.948 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.638 4.727 0.800 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.689 3.524 3.003 1.00 1.00 H new ATOM 306 N SER A 20 -5.593 -2.192 -0.649 1.00 1.00 N ATOM 307 CA SER A 20 -5.398 -3.642 -0.932 1.00 1.00 C ATOM 308 C SER A 20 -4.219 -3.953 -1.872 1.00 1.00 C ATOM 309 O SER A 20 -4.339 -4.714 -2.815 1.00 1.00 O ATOM 310 CB SER A 20 -6.734 -4.197 -1.527 1.00 1.00 C ATOM 311 OG SER A 20 -7.609 -3.081 -1.705 1.00 1.00 O ATOM 0 H SER A 20 -6.390 -1.773 -1.129 1.00 1.00 H new ATOM 0 HA SER A 20 -5.141 -4.130 0.008 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.553 -4.700 -2.477 1.00 1.00 H new ATOM 0 HB3 SER A 20 -7.179 -4.932 -0.856 1.00 1.00 H new ATOM 0 HG SER A 20 -8.460 -3.389 -2.080 1.00 1.00 H new ATOM 317 N ALA A 21 -3.119 -3.321 -1.564 1.00 1.00 N ATOM 318 CA ALA A 21 -1.830 -3.439 -2.285 1.00 1.00 C ATOM 319 C ALA A 21 -0.742 -3.009 -1.356 1.00 1.00 C ATOM 320 O ALA A 21 0.388 -3.051 -1.781 1.00 1.00 O ATOM 321 CB ALA A 21 -1.831 -2.556 -3.504 1.00 1.00 C ATOM 0 H ALA A 21 -3.069 -2.677 -0.775 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.676 -4.469 -2.607 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.878 -2.653 -4.024 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.640 -2.856 -4.170 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.976 -1.519 -3.202 1.00 1.00 H new ATOM 327 N LYS A 22 -1.026 -2.614 -0.145 1.00 1.00 N ATOM 328 CA LYS A 22 0.124 -2.205 0.714 1.00 1.00 C ATOM 329 C LYS A 22 1.164 -3.317 0.829 1.00 1.00 C ATOM 330 O LYS A 22 2.311 -3.056 1.109 1.00 1.00 O ATOM 331 CB LYS A 22 -0.393 -1.823 2.106 1.00 1.00 C ATOM 332 CG LYS A 22 -1.006 -2.957 2.953 1.00 1.00 C ATOM 333 CD LYS A 22 -0.972 -2.422 4.408 1.00 1.00 C ATOM 334 CE LYS A 22 -1.916 -3.186 5.350 1.00 1.00 C ATOM 335 NZ LYS A 22 -2.209 -2.344 6.562 1.00 1.00 N ATOM 0 H LYS A 22 -1.955 -2.557 0.273 1.00 1.00 H new ATOM 0 HA LYS A 22 0.610 -1.347 0.250 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.433 -1.387 2.668 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -1.145 -1.043 1.987 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -2.025 -3.181 2.637 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.432 -3.879 2.856 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.047 -2.489 4.790 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.244 -1.366 4.408 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.843 -3.431 4.832 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.460 -4.129 5.651 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -2.848 -2.862 7.198 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -1.321 -2.132 7.060 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -2.661 -1.455 6.266 1.00 1.00 H new ATOM 349 N TYR A 23 0.724 -4.519 0.580 1.00 1.00 N ATOM 350 CA TYR A 23 1.626 -5.712 0.660 1.00 1.00 C ATOM 351 C TYR A 23 2.203 -6.052 -0.729 1.00 1.00 C ATOM 352 O TYR A 23 2.889 -7.041 -0.895 1.00 1.00 O ATOM 353 CB TYR A 23 0.809 -6.913 1.239 1.00 1.00 C ATOM 354 CG TYR A 23 -0.561 -7.004 0.548 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.591 -6.155 0.909 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.775 -7.922 -0.457 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.806 -6.220 0.276 1.00 1.00 C ATOM 358 CE2 TYR A 23 -1.994 -7.988 -1.093 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.013 -7.134 -0.730 1.00 1.00 C ATOM 360 OH TYR A 23 -4.217 -7.173 -1.398 1.00 1.00 O ATOM 0 H TYR A 23 -0.239 -4.733 0.320 1.00 1.00 H new ATOM 0 HA TYR A 23 2.469 -5.496 1.316 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.361 -7.842 1.093 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.675 -6.787 2.313 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.437 -5.433 1.698 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.019 -8.594 -0.748 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.602 -5.551 0.569 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.152 -8.711 -1.879 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.803 -6.464 -1.058 1.00 1.00 H new ATOM 370 N ARG A 24 1.885 -5.221 -1.687 1.00 1.00 N ATOM 371 CA ARG A 24 2.375 -5.397 -3.078 1.00 1.00 C ATOM 372 C ARG A 24 3.543 -4.448 -3.307 1.00 1.00 C ATOM 373 O ARG A 24 4.577 -4.860 -3.788 1.00 1.00 O ATOM 374 CB ARG A 24 1.285 -5.051 -4.096 1.00 1.00 C ATOM 375 CG ARG A 24 1.123 -6.218 -5.087 1.00 1.00 C ATOM 376 CD ARG A 24 -0.235 -6.827 -4.874 1.00 1.00 C ATOM 377 NE ARG A 24 -1.242 -5.729 -5.032 1.00 1.00 N ATOM 378 CZ ARG A 24 -2.404 -5.799 -4.453 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.479 -6.290 -3.257 1.00 1.00 N ATOM 380 NH2 ARG A 24 -3.454 -5.374 -5.082 1.00 1.00 N ATOM 0 H ARG A 24 1.288 -4.405 -1.554 1.00 1.00 H new ATOM 0 HA ARG A 24 2.670 -6.438 -3.208 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.342 -4.860 -3.585 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.548 -4.139 -4.631 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.224 -5.863 -6.113 1.00 1.00 H new ATOM 0 HG3 ARG A 24 1.903 -6.963 -4.929 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.417 -7.623 -5.596 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -0.305 -7.274 -3.882 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.013 -4.915 -5.602 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -1.635 -6.614 -2.785 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -3.382 -6.353 -2.787 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -3.364 -4.989 -6.022 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -4.370 -5.424 -4.637 1.00 1.00 H new ATOM 394 N LEU A 25 3.338 -3.205 -2.961 1.00 1.00 N ATOM 395 CA LEU A 25 4.448 -2.237 -3.162 1.00 1.00 C ATOM 396 C LEU A 25 5.325 -2.312 -1.915 1.00 1.00 C ATOM 397 O LEU A 25 6.439 -2.785 -1.974 1.00 1.00 O ATOM 398 CB LEU A 25 3.889 -0.779 -3.368 1.00 1.00 C ATOM 399 CG LEU A 25 2.344 -0.616 -3.341 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.617 -1.575 -4.327 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.851 -0.760 -1.920 1.00 1.00 C ATOM 0 H LEU A 25 2.478 -2.829 -2.561 1.00 1.00 H new ATOM 0 HA LEU A 25 5.022 -2.482 -4.056 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.313 -0.139 -2.594 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.254 -0.406 -4.325 1.00 1.00 H new ATOM 0 HG LEU A 25 2.098 0.385 -3.696 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.541 -1.415 -4.263 1.00 1.00 H new ATOM 0 HD12 LEU A 25 1.954 -1.375 -5.344 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.846 -2.608 -4.065 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.767 -0.646 -1.898 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.120 -1.745 -1.540 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.309 0.007 -1.296 1.00 1.00 H new ATOM 413 N SER A 26 4.795 -1.849 -0.822 1.00 1.00 N ATOM 414 CA SER A 26 5.517 -1.850 0.499 1.00 1.00 C ATOM 415 C SER A 26 4.555 -1.206 1.478 1.00 1.00 C ATOM 416 O SER A 26 4.264 -1.699 2.547 1.00 1.00 O ATOM 417 CB SER A 26 6.800 -0.959 0.554 1.00 1.00 C ATOM 418 OG SER A 26 7.860 -1.596 -0.145 1.00 1.00 O ATOM 0 H SER A 26 3.856 -1.453 -0.778 1.00 1.00 H new ATOM 0 HA SER A 26 5.820 -2.877 0.702 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.596 0.016 0.112 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.089 -0.785 1.591 1.00 1.00 H new ATOM 0 HG SER A 26 7.497 -2.310 -0.709 1.00 1.00 H new ATOM 424 N PHE A 27 4.109 -0.080 0.977 1.00 1.00 N ATOM 425 CA PHE A 27 3.164 0.819 1.670 1.00 1.00 C ATOM 426 C PHE A 27 2.615 1.865 0.685 1.00 1.00 C ATOM 427 O PHE A 27 1.422 2.043 0.583 1.00 1.00 O ATOM 428 CB PHE A 27 3.867 1.578 2.787 1.00 1.00 C ATOM 429 CG PHE A 27 4.080 0.716 4.039 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.052 -0.004 4.618 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.337 0.650 4.601 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.280 -0.775 5.735 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.569 -0.119 5.717 1.00 1.00 C ATOM 434 CZ PHE A 27 4.542 -0.836 6.291 1.00 1.00 C ATOM 0 H PHE A 27 4.388 0.261 0.057 1.00 1.00 H new ATOM 0 HA PHE A 27 2.361 0.204 2.076 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.832 1.936 2.428 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.279 2.457 3.051 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.061 0.039 4.190 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.149 1.209 4.160 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.469 -1.334 6.178 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.560 -0.161 6.145 1.00 1.00 H new ATOM 0 HZ PHE A 27 4.723 -1.440 7.168 1.00 1.00 H new ATOM 444 N CYS A 28 3.513 2.509 -0.017 1.00 1.00 N ATOM 445 CA CYS A 28 3.140 3.574 -1.011 1.00 1.00 C ATOM 446 C CYS A 28 3.489 3.309 -2.499 1.00 1.00 C ATOM 447 O CYS A 28 4.503 2.720 -2.831 1.00 1.00 O ATOM 448 CB CYS A 28 3.827 4.900 -0.546 1.00 1.00 C ATOM 449 SG CYS A 28 2.894 6.055 0.498 1.00 1.00 S ATOM 0 H CYS A 28 4.516 2.340 0.056 1.00 1.00 H new ATOM 0 HA CYS A 28 2.051 3.611 -1.010 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.735 4.629 -0.007 1.00 1.00 H new ATOM 0 HB3 CYS A 28 4.137 5.441 -1.440 1.00 1.00 H new ATOM 454 N ARG A 29 2.597 3.778 -3.334 1.00 1.00 N ATOM 455 CA ARG A 29 2.694 3.670 -4.833 1.00 1.00 C ATOM 456 C ARG A 29 1.673 4.482 -5.704 1.00 1.00 C ATOM 457 O ARG A 29 1.982 5.573 -6.120 1.00 1.00 O ATOM 458 CB ARG A 29 2.603 2.196 -5.258 1.00 1.00 C ATOM 459 CG ARG A 29 3.255 2.143 -6.662 1.00 1.00 C ATOM 460 CD ARG A 29 2.447 1.306 -7.616 1.00 1.00 C ATOM 461 NE ARG A 29 2.586 -0.091 -7.120 1.00 1.00 N ATOM 462 CZ ARG A 29 2.978 -1.025 -7.944 1.00 1.00 C ATOM 463 NH1 ARG A 29 4.135 -0.854 -8.511 1.00 1.00 N ATOM 464 NH2 ARG A 29 2.188 -2.048 -8.144 1.00 1.00 N ATOM 0 H ARG A 29 1.754 4.261 -3.022 1.00 1.00 H new ATOM 0 HA ARG A 29 3.660 4.131 -5.037 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.127 1.549 -4.555 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.567 1.858 -5.291 1.00 1.00 H new ATOM 0 HG2 ARG A 29 3.353 3.154 -7.057 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.262 1.734 -6.581 1.00 1.00 H new ATOM 0 HD2 ARG A 29 1.403 1.618 -7.627 1.00 1.00 H new ATOM 0 HD3 ARG A 29 2.819 1.401 -8.636 1.00 1.00 H new ATOM 0 HE ARG A 29 2.377 -0.316 -6.147 1.00 1.00 H new ATOM 0 HH11 ARG A 29 4.687 -0.022 -8.303 1.00 1.00 H new ATOM 0 HH12 ARG A 29 4.491 -1.552 -9.164 1.00 1.00 H new ATOM 0 HH21 ARG A 29 1.291 -2.102 -7.662 1.00 1.00 H new ATOM 0 HH22 ARG A 29 2.469 -2.792 -8.782 1.00 1.00 H new ATOM 478 N LYS A 30 0.489 3.978 -5.969 1.00 1.00 N ATOM 479 CA LYS A 30 -0.530 4.727 -6.824 1.00 1.00 C ATOM 480 C LYS A 30 -0.756 6.246 -6.587 1.00 1.00 C ATOM 481 O LYS A 30 -1.217 6.959 -7.454 1.00 1.00 O ATOM 482 CB LYS A 30 -1.899 3.999 -6.693 1.00 1.00 C ATOM 483 CG LYS A 30 -2.093 3.008 -7.881 1.00 1.00 C ATOM 484 CD LYS A 30 -2.553 3.795 -9.147 1.00 1.00 C ATOM 485 CE LYS A 30 -2.603 2.856 -10.377 1.00 1.00 C ATOM 486 NZ LYS A 30 -1.223 2.607 -10.915 1.00 1.00 N ATOM 0 H LYS A 30 0.169 3.070 -5.632 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.084 4.703 -7.818 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.944 3.459 -5.747 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.709 4.729 -6.682 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.160 2.482 -8.086 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.834 2.252 -7.621 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.537 4.231 -8.974 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.867 4.620 -9.339 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.066 1.909 -10.099 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.226 3.299 -11.153 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.280 1.975 -11.739 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.794 3.510 -11.200 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -0.638 2.163 -10.178 1.00 1.00 H new ATOM 500 N THR A 31 -0.443 6.675 -5.410 1.00 1.00 N ATOM 501 CA THR A 31 -0.564 8.095 -4.942 1.00 1.00 C ATOM 502 C THR A 31 0.846 8.618 -4.607 1.00 1.00 C ATOM 503 O THR A 31 1.093 9.779 -4.355 1.00 1.00 O ATOM 504 CB THR A 31 -1.442 8.022 -3.738 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.674 7.482 -4.204 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.823 9.362 -3.149 1.00 1.00 C ATOM 0 H THR A 31 -0.077 6.054 -4.688 1.00 1.00 H new ATOM 0 HA THR A 31 -0.987 8.776 -5.681 1.00 1.00 H new ATOM 0 HB THR A 31 -0.903 7.456 -2.979 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.387 7.694 -3.566 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.461 9.209 -2.279 1.00 1.00 H new ATOM 0 HG22 THR A 31 -0.922 9.897 -2.849 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.361 9.948 -3.895 1.00 1.00 H new ATOM 514 N CYS A 32 1.730 7.681 -4.635 1.00 1.00 N ATOM 515 CA CYS A 32 3.156 7.888 -4.344 1.00 1.00 C ATOM 516 C CYS A 32 4.049 7.992 -5.579 1.00 1.00 C ATOM 517 O CYS A 32 3.679 7.680 -6.689 1.00 1.00 O ATOM 518 CB CYS A 32 3.482 6.719 -3.436 1.00 1.00 C ATOM 519 SG CYS A 32 2.233 6.306 -2.188 1.00 1.00 S ATOM 0 H CYS A 32 1.501 6.714 -4.864 1.00 1.00 H new ATOM 0 HA CYS A 32 3.351 8.854 -3.878 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.651 5.839 -4.057 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.420 6.933 -2.925 1.00 1.00 H new ATOM 524 N GLY A 33 5.238 8.455 -5.323 1.00 1.00 N ATOM 525 CA GLY A 33 6.236 8.613 -6.423 1.00 1.00 C ATOM 526 C GLY A 33 7.327 7.608 -6.125 1.00 1.00 C ATOM 527 O GLY A 33 8.497 7.888 -6.278 1.00 1.00 O ATOM 0 H GLY A 33 5.566 8.733 -4.398 1.00 1.00 H new ATOM 0 HA2 GLY A 33 5.782 8.423 -7.395 1.00 1.00 H new ATOM 0 HA3 GLY A 33 6.633 9.628 -6.450 1.00 1.00 H new ATOM 531 N THR A 34 6.908 6.451 -5.698 1.00 1.00 N ATOM 532 CA THR A 34 7.867 5.374 -5.367 1.00 1.00 C ATOM 533 C THR A 34 8.066 4.414 -6.543 1.00 1.00 C ATOM 534 O THR A 34 9.028 4.496 -7.282 1.00 1.00 O ATOM 535 CB THR A 34 7.286 4.660 -4.150 1.00 1.00 C ATOM 536 OG1 THR A 34 5.903 4.499 -4.456 1.00 1.00 O ATOM 537 CG2 THR A 34 7.260 5.550 -2.921 1.00 1.00 C ATOM 0 H THR A 34 5.927 6.207 -5.564 1.00 1.00 H new ATOM 0 HA THR A 34 8.857 5.778 -5.153 1.00 1.00 H new ATOM 0 HB THR A 34 7.867 3.758 -3.956 1.00 1.00 H new ATOM 0 HG1 THR A 34 5.533 3.766 -3.921 1.00 1.00 H new ATOM 0 HG21 THR A 34 6.838 4.998 -2.081 1.00 1.00 H new ATOM 0 HG22 THR A 34 8.275 5.863 -2.677 1.00 1.00 H new ATOM 0 HG23 THR A 34 6.648 6.429 -3.121 1.00 1.00 H new HETATM 545 N ABA A 35 7.116 3.531 -6.645 1.00 1.00 N HETATM 546 CA ABA A 35 7.101 2.488 -7.714 1.00 1.00 C HETATM 547 C ABA A 35 5.759 2.515 -8.476 1.00 1.00 C HETATM 548 O ABA A 35 5.161 3.573 -8.487 1.00 1.00 O HETATM 549 CB ABA A 35 7.343 1.118 -7.024 1.00 1.00 C HETATM 550 CG ABA A 35 8.623 1.170 -6.153 1.00 1.00 C HETATM 551 OXT ABA A 35 5.382 1.486 -9.009 1.00 1.00 O HETATM 0 HG3 ABA A 35 8.511 1.938 -5.387 1.00 1.00 H new HETATM 0 HG2 ABA A 35 9.481 1.407 -6.782 1.00 1.00 H new HETATM 0 HG1 ABA A 35 8.778 0.202 -5.676 1.00 1.00 H new HETATM 0 HB3 ABA A 35 7.440 0.336 -7.777 1.00 1.00 H new HETATM 0 HB2 ABA A 35 6.484 0.859 -6.405 1.00 1.00 H new HETATM 0 HA ABA A 35 7.881 2.672 -8.453 1.00 1.00 H new TER 559 ABA A 35