USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, 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 Single : A 1 ARG N :NH3+ 173:sc= 0 (180deg=-0.0531) USER MOD Single : A 2 SER OG : rot 180:sc= -0.613 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.413 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.272 USER MOD Single : A 13 THR OG1 : rot 148:sc= -2.51! USER MOD Single : A 16 GLN : amide:sc= -3.41! C(o=-3.4!,f=-12!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.14! C(o=-5.2!,f=-4.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.176 USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.025 (180deg=-0.474) USER MOD Single : A 23 TYR OH : rot 36:sc= 0.846 USER MOD Single : A 26 SER OG : rot 70:sc= 1.23 USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.18) USER MOD Single : A 31 THR OG1 : rot -170:sc= -0.961 USER MOD Single : A 34 THR OG1 : rot 133:sc= 0.677 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.811 11.490 9.190 1.00 1.00 N ATOM 2 CA ARG A 1 -5.343 11.841 7.837 1.00 1.00 C ATOM 3 C ARG A 1 -4.310 12.747 7.151 1.00 1.00 C ATOM 4 O ARG A 1 -4.600 13.840 6.695 1.00 1.00 O ATOM 5 CB ARG A 1 -6.734 12.566 7.991 1.00 1.00 C ATOM 6 CG ARG A 1 -7.850 11.761 7.246 1.00 1.00 C ATOM 7 CD ARG A 1 -8.793 12.685 6.425 1.00 1.00 C ATOM 8 NE ARG A 1 -8.001 13.788 5.785 1.00 1.00 N ATOM 9 CZ ARG A 1 -8.350 15.030 5.972 1.00 1.00 C ATOM 10 NH1 ARG A 1 -9.511 15.399 5.516 1.00 1.00 N ATOM 11 NH2 ARG A 1 -7.522 15.815 6.599 1.00 1.00 N ATOM 0 H1 ARG A 1 -5.538 10.975 9.726 1.00 1.00 H new ATOM 0 H2 ARG A 1 -3.968 10.890 9.087 1.00 1.00 H new ATOM 0 H3 ARG A 1 -4.557 12.360 9.699 1.00 1.00 H new ATOM 0 HA ARG A 1 -5.502 10.950 7.230 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -6.988 12.661 9.047 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -6.672 13.576 7.586 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -7.387 11.033 6.580 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -8.437 11.199 7.973 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -9.308 12.105 5.660 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -9.559 13.107 7.075 1.00 1.00 H new ATOM 0 HE ARG A 1 -7.192 13.566 5.205 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -10.107 14.726 5.035 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -9.825 16.361 5.640 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -6.627 15.453 6.929 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -7.768 16.792 6.760 1.00 1.00 H new ATOM 27 N SER A 2 -3.107 12.234 7.110 1.00 1.00 N ATOM 28 CA SER A 2 -1.952 12.948 6.493 1.00 1.00 C ATOM 29 C SER A 2 -0.987 11.854 5.994 1.00 1.00 C ATOM 30 O SER A 2 -1.433 10.772 5.664 1.00 1.00 O ATOM 31 CB SER A 2 -1.324 13.858 7.592 1.00 1.00 C ATOM 32 OG SER A 2 -2.436 14.573 8.127 1.00 1.00 O ATOM 0 H SER A 2 -2.872 11.318 7.493 1.00 1.00 H new ATOM 0 HA SER A 2 -2.221 13.587 5.652 1.00 1.00 H new ATOM 0 HB2 SER A 2 -0.822 13.268 8.359 1.00 1.00 H new ATOM 0 HB3 SER A 2 -0.579 14.534 7.172 1.00 1.00 H new ATOM 0 HG SER A 2 -2.127 15.176 8.835 1.00 1.00 H new HETATM 38 N ABA A 3 0.278 12.175 5.961 1.00 1.00 N HETATM 39 CA ABA A 3 1.334 11.205 5.502 1.00 1.00 C HETATM 40 C ABA A 3 1.492 10.095 6.563 1.00 1.00 C HETATM 41 O ABA A 3 0.792 10.140 7.555 1.00 1.00 O HETATM 42 CB ABA A 3 2.666 11.972 5.334 1.00 1.00 C HETATM 43 CG ABA A 3 2.928 12.931 6.530 1.00 1.00 C HETATM 0 HG3 ABA A 3 2.977 12.355 7.454 1.00 1.00 H new HETATM 0 HG2 ABA A 3 2.119 13.658 6.598 1.00 1.00 H new HETATM 0 HG1 ABA A 3 3.873 13.453 6.378 1.00 1.00 H new HETATM 0 HB3 ABA A 3 2.643 12.544 4.406 1.00 1.00 H new HETATM 0 HB2 ABA A 3 3.488 11.261 5.250 1.00 1.00 H new HETATM 0 HA ABA A 3 1.052 10.752 4.552 1.00 1.00 H new ATOM 51 N ILE A 4 2.364 9.136 6.357 1.00 1.00 N ATOM 52 CA ILE A 4 2.546 8.055 7.363 1.00 1.00 C ATOM 53 C ILE A 4 3.984 8.182 7.892 1.00 1.00 C ATOM 54 O ILE A 4 4.191 8.994 8.770 1.00 1.00 O ATOM 55 CB ILE A 4 2.215 6.670 6.631 1.00 1.00 C ATOM 56 CG1 ILE A 4 3.015 5.417 7.130 1.00 1.00 C ATOM 57 CG2 ILE A 4 2.230 6.801 5.096 1.00 1.00 C ATOM 58 CD1 ILE A 4 4.080 4.939 6.095 1.00 1.00 C ATOM 0 H ILE A 4 2.957 9.060 5.531 1.00 1.00 H new ATOM 0 HA ILE A 4 1.883 8.116 8.226 1.00 1.00 H new ATOM 0 HB ILE A 4 1.192 6.457 6.942 1.00 1.00 H new ATOM 0 HG12 ILE A 4 3.509 5.657 8.071 1.00 1.00 H new ATOM 0 HG13 ILE A 4 2.319 4.603 7.333 1.00 1.00 H new ATOM 0 HG21 ILE A 4 2.000 5.835 4.646 1.00 1.00 H new ATOM 0 HG22 ILE A 4 1.484 7.533 4.786 1.00 1.00 H new ATOM 0 HG23 ILE A 4 3.217 7.128 4.768 1.00 1.00 H new ATOM 0 HD11 ILE A 4 4.606 4.069 6.489 1.00 1.00 H new ATOM 0 HD12 ILE A 4 3.585 4.672 5.161 1.00 1.00 H new ATOM 0 HD13 ILE A 4 4.794 5.742 5.911 1.00 1.00 H new ATOM 70 N ASP A 5 4.917 7.428 7.375 1.00 1.00 N ATOM 71 CA ASP A 5 6.340 7.472 7.824 1.00 1.00 C ATOM 72 C ASP A 5 7.368 7.545 6.664 1.00 1.00 C ATOM 73 O ASP A 5 7.689 8.618 6.196 1.00 1.00 O ATOM 74 CB ASP A 5 6.568 6.202 8.732 1.00 1.00 C ATOM 75 CG ASP A 5 8.059 5.860 8.886 1.00 1.00 C ATOM 76 OD1 ASP A 5 8.753 6.696 9.431 1.00 1.00 O ATOM 77 OD2 ASP A 5 8.397 4.777 8.433 1.00 1.00 O ATOM 0 H ASP A 5 4.742 6.755 6.628 1.00 1.00 H new ATOM 0 HA ASP A 5 6.511 8.395 8.378 1.00 1.00 H new ATOM 0 HB2 ASP A 5 6.134 6.378 9.716 1.00 1.00 H new ATOM 0 HB3 ASP A 5 6.044 5.349 8.300 1.00 1.00 H new ATOM 82 N THR A 6 7.832 6.392 6.249 1.00 1.00 N ATOM 83 CA THR A 6 8.841 6.206 5.153 1.00 1.00 C ATOM 84 C THR A 6 9.093 7.346 4.129 1.00 1.00 C ATOM 85 O THR A 6 9.860 8.244 4.420 1.00 1.00 O ATOM 86 CB THR A 6 8.468 4.869 4.388 1.00 1.00 C ATOM 87 OG1 THR A 6 7.283 5.108 3.636 1.00 1.00 O ATOM 88 CG2 THR A 6 8.074 3.719 5.350 1.00 1.00 C ATOM 0 H THR A 6 7.528 5.508 6.657 1.00 1.00 H new ATOM 0 HA THR A 6 9.795 6.188 5.680 1.00 1.00 H new ATOM 0 HB THR A 6 9.342 4.592 3.798 1.00 1.00 H new ATOM 0 HG1 THR A 6 7.033 4.294 3.152 1.00 1.00 H new ATOM 0 HG21 THR A 6 7.829 2.828 4.771 1.00 1.00 H new ATOM 0 HG22 THR A 6 8.908 3.500 6.016 1.00 1.00 H new ATOM 0 HG23 THR A 6 7.208 4.019 5.940 1.00 1.00 H new ATOM 96 N ILE A 7 8.481 7.318 2.963 1.00 1.00 N ATOM 97 CA ILE A 7 8.718 8.411 1.952 1.00 1.00 C ATOM 98 C ILE A 7 7.454 9.117 1.374 1.00 1.00 C ATOM 99 O ILE A 7 7.382 9.396 0.193 1.00 1.00 O ATOM 100 CB ILE A 7 9.592 7.768 0.808 1.00 1.00 C ATOM 101 CG1 ILE A 7 9.112 6.307 0.504 1.00 1.00 C ATOM 102 CG2 ILE A 7 11.067 7.744 1.291 1.00 1.00 C ATOM 103 CD1 ILE A 7 9.956 5.663 -0.613 1.00 1.00 C ATOM 0 H ILE A 7 7.831 6.590 2.667 1.00 1.00 H new ATOM 0 HA ILE A 7 9.218 9.232 2.466 1.00 1.00 H new ATOM 0 HB ILE A 7 9.495 8.353 -0.106 1.00 1.00 H new ATOM 0 HG12 ILE A 7 9.181 5.703 1.409 1.00 1.00 H new ATOM 0 HG13 ILE A 7 8.063 6.320 0.209 1.00 1.00 H new ATOM 0 HG21 ILE A 7 11.696 7.303 0.518 1.00 1.00 H new ATOM 0 HG22 ILE A 7 11.400 8.762 1.493 1.00 1.00 H new ATOM 0 HG23 ILE A 7 11.142 7.150 2.202 1.00 1.00 H new ATOM 0 HD11 ILE A 7 9.599 4.650 -0.801 1.00 1.00 H new ATOM 0 HD12 ILE A 7 9.866 6.255 -1.524 1.00 1.00 H new ATOM 0 HD13 ILE A 7 11.001 5.628 -0.305 1.00 1.00 H new ATOM 115 N PRO A 8 6.485 9.403 2.209 1.00 1.00 N ATOM 116 CA PRO A 8 5.246 10.141 1.841 1.00 1.00 C ATOM 117 C PRO A 8 5.617 11.634 1.772 1.00 1.00 C ATOM 118 O PRO A 8 5.769 12.285 2.784 1.00 1.00 O ATOM 119 CB PRO A 8 4.216 9.844 2.934 1.00 1.00 C ATOM 120 CG PRO A 8 5.126 9.661 4.172 1.00 1.00 C ATOM 121 CD PRO A 8 6.429 9.063 3.655 1.00 1.00 C ATOM 0 HA PRO A 8 4.826 9.847 0.879 1.00 1.00 H new ATOM 0 HB2 PRO A 8 3.507 10.662 3.063 1.00 1.00 H new ATOM 0 HB3 PRO A 8 3.634 8.949 2.717 1.00 1.00 H new ATOM 0 HG2 PRO A 8 5.305 10.615 4.668 1.00 1.00 H new ATOM 0 HG3 PRO A 8 4.659 9.003 4.905 1.00 1.00 H new ATOM 0 HD2 PRO A 8 7.287 9.475 4.187 1.00 1.00 H new ATOM 0 HD3 PRO A 8 6.450 7.983 3.804 1.00 1.00 H new ATOM 129 N LYS A 9 5.743 12.154 0.585 1.00 1.00 N ATOM 130 CA LYS A 9 6.116 13.603 0.444 1.00 1.00 C ATOM 131 C LYS A 9 4.905 14.528 0.390 1.00 1.00 C ATOM 132 O LYS A 9 4.983 15.710 0.120 1.00 1.00 O ATOM 133 CB LYS A 9 6.962 13.728 -0.839 1.00 1.00 C ATOM 134 CG LYS A 9 8.049 14.788 -0.642 1.00 1.00 C ATOM 135 CD LYS A 9 9.210 14.495 -1.622 1.00 1.00 C ATOM 136 CE LYS A 9 10.402 15.404 -1.269 1.00 1.00 C ATOM 137 NZ LYS A 9 11.562 15.132 -2.177 1.00 1.00 N ATOM 0 H LYS A 9 5.607 11.650 -0.292 1.00 1.00 H new ATOM 0 HA LYS A 9 6.677 13.917 1.324 1.00 1.00 H new ATOM 0 HB2 LYS A 9 7.417 12.768 -1.080 1.00 1.00 H new ATOM 0 HB3 LYS A 9 6.325 13.999 -1.681 1.00 1.00 H new ATOM 0 HG2 LYS A 9 7.644 15.783 -0.823 1.00 1.00 H new ATOM 0 HG3 LYS A 9 8.410 14.773 0.387 1.00 1.00 H new ATOM 0 HD2 LYS A 9 9.503 13.447 -1.557 1.00 1.00 H new ATOM 0 HD3 LYS A 9 8.891 14.674 -2.649 1.00 1.00 H new ATOM 0 HE2 LYS A 9 10.106 16.450 -1.353 1.00 1.00 H new ATOM 0 HE3 LYS A 9 10.698 15.238 -0.233 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 12.355 15.755 -1.923 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 11.855 14.139 -2.077 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 11.282 15.313 -3.162 1.00 1.00 H new ATOM 151 N SER A 10 3.802 13.913 0.655 1.00 1.00 N ATOM 152 CA SER A 10 2.481 14.605 0.668 1.00 1.00 C ATOM 153 C SER A 10 1.559 13.833 1.628 1.00 1.00 C ATOM 154 O SER A 10 1.751 13.846 2.827 1.00 1.00 O ATOM 155 CB SER A 10 1.947 14.616 -0.779 1.00 1.00 C ATOM 156 OG SER A 10 2.835 15.462 -1.502 1.00 1.00 O ATOM 0 H SER A 10 3.751 12.918 0.873 1.00 1.00 H new ATOM 0 HA SER A 10 2.545 15.636 1.015 1.00 1.00 H new ATOM 0 HB2 SER A 10 1.932 13.611 -1.200 1.00 1.00 H new ATOM 0 HB3 SER A 10 0.925 14.994 -0.818 1.00 1.00 H new ATOM 0 HG SER A 10 2.550 15.511 -2.438 1.00 1.00 H new ATOM 162 N ARG A 11 0.570 13.174 1.089 1.00 1.00 N ATOM 163 CA ARG A 11 -0.377 12.393 1.914 1.00 1.00 C ATOM 164 C ARG A 11 -0.537 11.061 1.179 1.00 1.00 C ATOM 165 O ARG A 11 -1.505 10.815 0.497 1.00 1.00 O ATOM 166 CB ARG A 11 -1.690 13.235 2.033 1.00 1.00 C ATOM 167 CG ARG A 11 -2.875 12.380 2.584 1.00 1.00 C ATOM 168 CD ARG A 11 -4.111 12.527 1.652 1.00 1.00 C ATOM 169 NE ARG A 11 -3.644 12.243 0.261 1.00 1.00 N ATOM 170 CZ ARG A 11 -4.198 11.331 -0.474 1.00 1.00 C ATOM 171 NH1 ARG A 11 -3.781 10.114 -0.337 1.00 1.00 N ATOM 172 NH2 ARG A 11 -5.127 11.704 -1.293 1.00 1.00 N ATOM 0 H ARG A 11 0.380 13.148 0.087 1.00 1.00 H new ATOM 0 HA ARG A 11 -0.055 12.186 2.934 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -1.518 14.086 2.692 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -1.955 13.637 1.055 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -2.580 11.333 2.649 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -3.129 12.703 3.594 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -4.899 11.833 1.944 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.529 13.531 1.721 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.867 12.782 -0.121 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -3.041 9.901 0.332 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.192 9.368 -0.898 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -5.399 12.686 -1.343 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -5.588 11.016 -1.889 1.00 1.00 H new ATOM 186 N CYS A 12 0.441 10.221 1.320 1.00 1.00 N ATOM 187 CA CYS A 12 0.411 8.886 0.666 1.00 1.00 C ATOM 188 C CYS A 12 0.540 7.903 1.822 1.00 1.00 C ATOM 189 O CYS A 12 1.401 8.068 2.662 1.00 1.00 O ATOM 190 CB CYS A 12 1.597 8.730 -0.311 1.00 1.00 C ATOM 191 SG CYS A 12 3.109 7.953 0.329 1.00 1.00 S ATOM 0 H CYS A 12 1.279 10.405 1.872 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.494 8.729 0.079 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.255 8.147 -1.166 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.859 9.720 -0.684 1.00 1.00 H new ATOM 196 N THR A 13 -0.326 6.929 1.872 1.00 1.00 N ATOM 197 CA THR A 13 -0.281 5.924 2.951 1.00 1.00 C ATOM 198 C THR A 13 -0.830 4.616 2.419 1.00 1.00 C ATOM 199 O THR A 13 -1.559 4.610 1.445 1.00 1.00 O ATOM 200 CB THR A 13 -1.128 6.423 4.153 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.397 5.775 4.110 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.510 7.894 4.064 1.00 1.00 C ATOM 0 H THR A 13 -1.075 6.792 1.193 1.00 1.00 H new ATOM 0 HA THR A 13 0.744 5.772 3.288 1.00 1.00 H new ATOM 0 HB THR A 13 -0.519 6.228 5.036 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.728 5.643 5.023 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.100 8.170 4.938 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.607 8.503 4.029 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.097 8.064 3.161 1.00 1.00 H new ATOM 210 N ALA A 14 -0.504 3.550 3.085 1.00 1.00 N ATOM 211 CA ALA A 14 -1.016 2.246 2.612 1.00 1.00 C ATOM 212 C ALA A 14 -2.475 2.129 3.110 1.00 1.00 C ATOM 213 O ALA A 14 -3.131 1.112 2.978 1.00 1.00 O ATOM 214 CB ALA A 14 -0.123 1.176 3.201 1.00 1.00 C ATOM 0 H ALA A 14 0.083 3.525 3.919 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.008 2.142 1.527 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.468 0.195 2.875 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.902 1.331 2.864 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.159 1.230 4.289 1.00 1.00 H new ATOM 220 N PHE A 15 -2.913 3.216 3.691 1.00 1.00 N ATOM 221 CA PHE A 15 -4.263 3.372 4.237 1.00 1.00 C ATOM 222 C PHE A 15 -5.025 4.195 3.192 1.00 1.00 C ATOM 223 O PHE A 15 -6.153 4.581 3.413 1.00 1.00 O ATOM 224 CB PHE A 15 -4.200 4.128 5.544 1.00 1.00 C ATOM 225 CG PHE A 15 -2.874 3.908 6.280 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.296 2.655 6.344 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.238 4.972 6.874 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.101 2.474 6.989 1.00 1.00 C ATOM 229 CE2 PHE A 15 -1.045 4.796 7.519 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.467 3.546 7.582 1.00 1.00 C ATOM 0 H PHE A 15 -2.335 4.048 3.807 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.743 2.413 4.432 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.334 5.193 5.352 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.025 3.813 6.184 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.789 1.812 5.882 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.684 5.955 6.831 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.655 1.491 7.033 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.554 5.640 7.981 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.475 3.407 8.092 1.00 1.00 H new ATOM 240 N GLN A 16 -4.372 4.516 2.100 1.00 1.00 N ATOM 241 CA GLN A 16 -5.028 5.286 0.997 1.00 1.00 C ATOM 242 C GLN A 16 -4.363 5.129 -0.382 1.00 1.00 C ATOM 243 O GLN A 16 -5.041 4.804 -1.335 1.00 1.00 O ATOM 244 CB GLN A 16 -5.062 6.765 1.280 1.00 1.00 C ATOM 245 CG GLN A 16 -4.306 7.094 2.502 1.00 1.00 C ATOM 246 CD GLN A 16 -4.348 8.584 2.528 1.00 1.00 C ATOM 247 OE1 GLN A 16 -3.441 9.254 2.083 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.407 9.119 3.033 1.00 1.00 N ATOM 0 H GLN A 16 -3.397 4.273 1.925 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.028 4.855 0.963 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.643 7.309 0.433 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.096 7.093 1.390 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.766 6.661 3.390 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.283 6.719 2.458 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -6.152 8.527 3.399 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.499 10.134 3.066 1.00 1.00 H new ATOM 257 N CYS A 17 -3.066 5.372 -0.427 1.00 1.00 N ATOM 258 CA CYS A 17 -2.239 5.279 -1.689 1.00 1.00 C ATOM 259 C CYS A 17 -2.804 4.269 -2.641 1.00 1.00 C ATOM 260 O CYS A 17 -2.985 4.514 -3.816 1.00 1.00 O ATOM 261 CB CYS A 17 -0.735 4.847 -1.433 1.00 1.00 C ATOM 262 SG CYS A 17 0.449 5.353 -2.723 1.00 1.00 S ATOM 0 H CYS A 17 -2.524 5.642 0.394 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.267 6.288 -2.101 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.411 5.266 -0.480 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.697 3.762 -1.333 1.00 1.00 H new ATOM 267 N LYS A 18 -3.035 3.143 -2.035 1.00 1.00 N ATOM 268 CA LYS A 18 -3.594 1.956 -2.702 1.00 1.00 C ATOM 269 C LYS A 18 -3.761 0.840 -1.655 1.00 1.00 C ATOM 270 O LYS A 18 -2.921 -0.026 -1.522 1.00 1.00 O ATOM 271 CB LYS A 18 -2.616 1.592 -3.814 1.00 1.00 C ATOM 272 CG LYS A 18 -2.905 0.209 -4.456 1.00 1.00 C ATOM 273 CD LYS A 18 -4.399 -0.055 -4.801 1.00 1.00 C ATOM 274 CE LYS A 18 -4.795 0.678 -6.091 1.00 1.00 C ATOM 275 NZ LYS A 18 -6.225 1.099 -6.035 1.00 1.00 N ATOM 0 H LYS A 18 -2.844 2.999 -1.044 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.579 2.126 -3.138 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.654 2.359 -4.587 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.603 1.594 -3.412 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.315 0.118 -5.368 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.561 -0.570 -3.775 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.567 -1.126 -4.919 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -5.032 0.278 -3.978 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -4.158 1.551 -6.230 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -4.635 0.027 -6.950 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -6.476 1.593 -6.915 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -6.830 0.260 -5.924 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -6.367 1.738 -5.227 1.00 1.00 H new ATOM 289 N HIS A 19 -4.848 0.909 -0.938 1.00 1.00 N ATOM 290 CA HIS A 19 -5.192 -0.083 0.122 1.00 1.00 C ATOM 291 C HIS A 19 -4.708 -1.527 -0.121 1.00 1.00 C ATOM 292 O HIS A 19 -3.659 -1.955 0.337 1.00 1.00 O ATOM 293 CB HIS A 19 -6.722 -0.047 0.276 1.00 1.00 C ATOM 294 CG HIS A 19 -7.123 1.274 0.917 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.416 2.462 0.288 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.225 1.402 2.205 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.710 3.347 1.198 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.573 2.655 2.300 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.543 1.647 -1.049 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.661 0.210 1.028 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.201 -0.154 -0.697 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.059 -0.882 0.891 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.065 0.671 2.984 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.993 4.382 1.075 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.734 3.085 3.211 1.00 1.00 H new ATOM 306 N SER A 20 -5.512 -2.243 -0.859 1.00 1.00 N ATOM 307 CA SER A 20 -5.224 -3.659 -1.197 1.00 1.00 C ATOM 308 C SER A 20 -3.960 -3.966 -2.006 1.00 1.00 C ATOM 309 O SER A 20 -3.955 -4.921 -2.757 1.00 1.00 O ATOM 310 CB SER A 20 -6.478 -4.233 -1.944 1.00 1.00 C ATOM 311 OG SER A 20 -7.532 -3.298 -1.717 1.00 1.00 O ATOM 0 H SER A 20 -6.384 -1.889 -1.252 1.00 1.00 H new ATOM 0 HA SER A 20 -5.016 -4.137 -0.240 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.279 -4.346 -3.010 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.742 -5.219 -1.562 1.00 1.00 H new ATOM 0 HG SER A 20 -8.346 -3.608 -2.166 1.00 1.00 H new ATOM 317 N ALA A 21 -2.925 -3.181 -1.873 1.00 1.00 N ATOM 318 CA ALA A 21 -1.657 -3.421 -2.601 1.00 1.00 C ATOM 319 C ALA A 21 -0.569 -2.954 -1.694 1.00 1.00 C ATOM 320 O ALA A 21 0.560 -2.991 -2.123 1.00 1.00 O ATOM 321 CB ALA A 21 -1.615 -2.644 -3.914 1.00 1.00 C ATOM 0 H ALA A 21 -2.912 -2.359 -1.269 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.551 -4.475 -2.857 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.672 -2.842 -4.424 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.444 -2.958 -4.549 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.699 -1.577 -3.708 1.00 1.00 H new ATOM 327 N LYS A 22 -0.875 -2.536 -0.488 1.00 1.00 N ATOM 328 CA LYS A 22 0.253 -2.084 0.380 1.00 1.00 C ATOM 329 C LYS A 22 1.247 -3.250 0.471 1.00 1.00 C ATOM 330 O LYS A 22 2.433 -3.048 0.574 1.00 1.00 O ATOM 331 CB LYS A 22 -0.266 -1.715 1.792 1.00 1.00 C ATOM 332 CG LYS A 22 -0.957 -2.895 2.477 1.00 1.00 C ATOM 333 CD LYS A 22 -1.477 -2.414 3.845 1.00 1.00 C ATOM 334 CE LYS A 22 -2.423 -3.470 4.423 1.00 1.00 C ATOM 335 NZ LYS A 22 -1.762 -4.815 4.391 1.00 1.00 N ATOM 0 H LYS A 22 -1.810 -2.489 -0.084 1.00 1.00 H new ATOM 0 HA LYS A 22 0.729 -1.198 -0.039 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.568 -1.377 2.407 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.964 -0.881 1.715 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.780 -3.262 1.864 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.260 -3.723 2.604 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.643 -2.244 4.526 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.998 -1.463 3.736 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.691 -3.210 5.447 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -3.349 -3.496 3.848 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -2.245 -5.455 5.054 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -1.818 -5.206 3.429 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -0.764 -4.718 4.668 1.00 1.00 H new ATOM 349 N TYR A 23 0.723 -4.447 0.393 1.00 1.00 N ATOM 350 CA TYR A 23 1.593 -5.664 0.478 1.00 1.00 C ATOM 351 C TYR A 23 2.187 -6.062 -0.885 1.00 1.00 C ATOM 352 O TYR A 23 2.808 -7.098 -1.022 1.00 1.00 O ATOM 353 CB TYR A 23 0.741 -6.813 1.080 1.00 1.00 C ATOM 354 CG TYR A 23 -0.578 -7.016 0.321 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.679 -6.216 0.574 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.682 -8.012 -0.626 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.854 -6.416 -0.111 1.00 1.00 C ATOM 358 CE2 TYR A 23 -1.860 -8.212 -1.308 1.00 1.00 C ATOM 359 CZ TYR A 23 -2.949 -7.411 -1.052 1.00 1.00 C ATOM 360 OH TYR A 23 -4.119 -7.589 -1.761 1.00 1.00 O ATOM 0 H TYR A 23 -0.272 -4.636 0.274 1.00 1.00 H new ATOM 0 HA TYR A 23 2.450 -5.449 1.117 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.316 -7.739 1.059 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.526 -6.594 2.126 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.615 -5.431 1.313 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.170 -8.642 -0.835 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.708 -5.786 0.092 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -1.930 -8.998 -2.045 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.529 -6.717 -1.940 1.00 1.00 H new ATOM 370 N ARG A 24 1.953 -5.220 -1.853 1.00 1.00 N ATOM 371 CA ARG A 24 2.473 -5.428 -3.231 1.00 1.00 C ATOM 372 C ARG A 24 3.662 -4.493 -3.397 1.00 1.00 C ATOM 373 O ARG A 24 4.706 -4.900 -3.867 1.00 1.00 O ATOM 374 CB ARG A 24 1.438 -5.055 -4.285 1.00 1.00 C ATOM 375 CG ARG A 24 1.335 -6.171 -5.317 1.00 1.00 C ATOM 376 CD ARG A 24 0.007 -6.832 -5.125 1.00 1.00 C ATOM 377 NE ARG A 24 -1.046 -5.774 -5.258 1.00 1.00 N ATOM 378 CZ ARG A 24 -2.196 -5.921 -4.666 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.248 -6.494 -3.506 1.00 1.00 N ATOM 380 NH2 ARG A 24 -3.269 -5.490 -5.248 1.00 1.00 N ATOM 0 H ARG A 24 1.404 -4.368 -1.740 1.00 1.00 H new ATOM 0 HA ARG A 24 2.733 -6.478 -3.363 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.469 -4.890 -3.815 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.720 -4.121 -4.771 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.422 -5.770 -6.327 1.00 1.00 H new ATOM 0 HG3 ARG A 24 2.144 -6.890 -5.188 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.142 -7.616 -5.867 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -0.047 -7.306 -4.145 1.00 1.00 H new ATOM 0 HE ARG A 24 -0.861 -4.938 -5.813 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -1.392 -6.826 -3.063 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -3.145 -6.613 -3.036 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -3.208 -5.040 -6.162 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -4.175 -5.600 -4.793 1.00 1.00 H new ATOM 394 N LEU A 25 3.468 -3.258 -3.010 1.00 1.00 N ATOM 395 CA LEU A 25 4.601 -2.313 -3.146 1.00 1.00 C ATOM 396 C LEU A 25 5.288 -2.465 -1.795 1.00 1.00 C ATOM 397 O LEU A 25 6.353 -3.038 -1.715 1.00 1.00 O ATOM 398 CB LEU A 25 4.090 -0.855 -3.401 1.00 1.00 C ATOM 399 CG LEU A 25 2.568 -0.638 -3.590 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.895 -1.631 -4.593 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.913 -0.630 -2.242 1.00 1.00 C ATOM 0 H LEU A 25 2.605 -2.879 -2.620 1.00 1.00 H new ATOM 0 HA LEU A 25 5.262 -2.513 -3.989 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.413 -0.237 -2.563 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.594 -0.476 -4.290 1.00 1.00 H new ATOM 0 HG LEU A 25 2.423 0.331 -4.068 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.830 -1.409 -4.666 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.356 -1.524 -5.575 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.029 -2.653 -4.238 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.840 -0.478 -2.360 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.092 -1.583 -1.745 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.330 0.177 -1.640 1.00 1.00 H new ATOM 413 N SER A 26 4.667 -1.954 -0.778 1.00 1.00 N ATOM 414 CA SER A 26 5.217 -2.042 0.611 1.00 1.00 C ATOM 415 C SER A 26 4.239 -1.311 1.498 1.00 1.00 C ATOM 416 O SER A 26 3.819 -1.780 2.534 1.00 1.00 O ATOM 417 CB SER A 26 6.600 -1.361 0.733 1.00 1.00 C ATOM 418 OG SER A 26 7.521 -2.415 0.494 1.00 1.00 O ATOM 0 H SER A 26 3.775 -1.463 -0.846 1.00 1.00 H new ATOM 0 HA SER A 26 5.346 -3.088 0.889 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.715 -0.557 0.006 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.743 -0.921 1.720 1.00 1.00 H new ATOM 0 HG SER A 26 7.475 -2.682 -0.448 1.00 1.00 H new ATOM 424 N PHE A 27 3.913 -0.146 1.009 1.00 1.00 N ATOM 425 CA PHE A 27 2.970 0.744 1.722 1.00 1.00 C ATOM 426 C PHE A 27 2.376 1.746 0.730 1.00 1.00 C ATOM 427 O PHE A 27 1.201 1.754 0.419 1.00 1.00 O ATOM 428 CB PHE A 27 3.714 1.526 2.828 1.00 1.00 C ATOM 429 CG PHE A 27 4.011 0.645 4.045 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.075 0.449 5.038 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.238 0.019 4.149 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.359 -0.359 6.114 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.527 -0.787 5.221 1.00 1.00 C ATOM 434 CZ PHE A 27 4.587 -0.980 6.212 1.00 1.00 C ATOM 0 H PHE A 27 4.270 0.228 0.130 1.00 1.00 H new ATOM 0 HA PHE A 27 2.181 0.140 2.170 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.648 1.921 2.428 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.112 2.381 3.136 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.112 0.933 4.970 1.00 1.00 H new ATOM 0 HD2 PHE A 27 5.979 0.166 3.377 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.618 -0.508 6.885 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.490 -1.270 5.289 1.00 1.00 H new ATOM 0 HZ PHE A 27 4.811 -1.613 7.058 1.00 1.00 H new ATOM 444 N CYS A 28 3.306 2.543 0.284 1.00 1.00 N ATOM 445 CA CYS A 28 3.061 3.640 -0.683 1.00 1.00 C ATOM 446 C CYS A 28 3.693 3.376 -2.064 1.00 1.00 C ATOM 447 O CYS A 28 4.771 2.825 -2.146 1.00 1.00 O ATOM 448 CB CYS A 28 3.661 4.936 -0.072 1.00 1.00 C ATOM 449 SG CYS A 28 2.660 6.071 0.936 1.00 1.00 S ATOM 0 H CYS A 28 4.282 2.469 0.572 1.00 1.00 H new ATOM 0 HA CYS A 28 1.987 3.726 -0.850 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.508 4.632 0.542 1.00 1.00 H new ATOM 0 HB3 CYS A 28 4.061 5.520 -0.901 1.00 1.00 H new ATOM 454 N ARG A 29 2.964 3.804 -3.062 1.00 1.00 N ATOM 455 CA ARG A 29 3.308 3.713 -4.523 1.00 1.00 C ATOM 456 C ARG A 29 2.274 4.289 -5.534 1.00 1.00 C ATOM 457 O ARG A 29 2.701 4.811 -6.542 1.00 1.00 O ATOM 458 CB ARG A 29 3.555 2.296 -4.953 1.00 1.00 C ATOM 459 CG ARG A 29 4.549 2.384 -6.153 1.00 1.00 C ATOM 460 CD ARG A 29 3.844 2.064 -7.443 1.00 1.00 C ATOM 461 NE ARG A 29 3.471 0.639 -7.261 1.00 1.00 N ATOM 462 CZ ARG A 29 4.079 -0.239 -7.987 1.00 1.00 C ATOM 463 NH1 ARG A 29 5.209 -0.663 -7.526 1.00 1.00 N ATOM 464 NH2 ARG A 29 3.550 -0.625 -9.107 1.00 1.00 N ATOM 0 H ARG A 29 2.062 4.254 -2.907 1.00 1.00 H new ATOM 0 HA ARG A 29 4.198 4.340 -4.567 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.977 1.708 -4.138 1.00 1.00 H new ATOM 0 HB3 ARG A 29 2.626 1.810 -5.250 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.979 3.384 -6.205 1.00 1.00 H new ATOM 0 HG3 ARG A 29 5.375 1.689 -6.001 1.00 1.00 H new ATOM 0 HD2 ARG A 29 2.969 2.696 -7.595 1.00 1.00 H new ATOM 0 HD3 ARG A 29 4.494 2.206 -8.307 1.00 1.00 H new ATOM 0 HE ARG A 29 2.759 0.363 -6.585 1.00 1.00 H new ATOM 0 HH11 ARG A 29 5.566 -0.303 -6.641 1.00 1.00 H new ATOM 0 HH12 ARG A 29 5.744 -1.357 -8.047 1.00 1.00 H new ATOM 0 HH21 ARG A 29 2.658 -0.235 -9.411 1.00 1.00 H new ATOM 0 HH22 ARG A 29 4.026 -1.318 -9.684 1.00 1.00 H new ATOM 478 N LYS A 30 0.973 4.219 -5.327 1.00 1.00 N ATOM 479 CA LYS A 30 0.034 4.805 -6.360 1.00 1.00 C ATOM 480 C LYS A 30 -0.125 6.318 -6.112 1.00 1.00 C ATOM 481 O LYS A 30 0.068 7.116 -7.005 1.00 1.00 O ATOM 482 CB LYS A 30 -1.331 4.082 -6.253 1.00 1.00 C ATOM 483 CG LYS A 30 -1.695 3.458 -7.613 1.00 1.00 C ATOM 484 CD LYS A 30 -1.938 4.601 -8.620 1.00 1.00 C ATOM 485 CE LYS A 30 -1.441 4.190 -10.028 1.00 1.00 C ATOM 486 NZ LYS A 30 -2.088 2.900 -10.440 1.00 1.00 N ATOM 0 H LYS A 30 0.527 3.795 -4.513 1.00 1.00 H new ATOM 0 HA LYS A 30 0.435 4.665 -7.364 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.284 3.308 -5.487 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.104 4.787 -5.947 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -0.891 2.810 -7.961 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.587 2.838 -7.520 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.000 4.842 -8.658 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.418 5.501 -8.292 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.677 4.972 -10.749 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -0.357 4.078 -10.022 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.929 2.741 -11.455 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -1.674 2.115 -9.898 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.110 2.949 -10.253 1.00 1.00 H new ATOM 500 N THR A 31 -0.488 6.690 -4.919 1.00 1.00 N ATOM 501 CA THR A 31 -0.644 8.146 -4.576 1.00 1.00 C ATOM 502 C THR A 31 0.784 8.626 -4.202 1.00 1.00 C ATOM 503 O THR A 31 1.051 9.782 -3.941 1.00 1.00 O ATOM 504 CB THR A 31 -1.521 8.255 -3.384 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.758 7.654 -3.741 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.902 9.699 -3.024 1.00 1.00 C ATOM 0 H THR A 31 -0.687 6.047 -4.152 1.00 1.00 H new ATOM 0 HA THR A 31 -1.075 8.729 -5.389 1.00 1.00 H new ATOM 0 HB THR A 31 -0.984 7.804 -2.550 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.424 7.839 -3.046 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.544 9.697 -2.143 1.00 1.00 H new ATOM 0 HG22 THR A 31 -0.999 10.272 -2.814 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.434 10.154 -3.859 1.00 1.00 H new ATOM 514 N CYS A 32 1.640 7.656 -4.203 1.00 1.00 N ATOM 515 CA CYS A 32 3.067 7.833 -3.881 1.00 1.00 C ATOM 516 C CYS A 32 4.006 7.959 -5.094 1.00 1.00 C ATOM 517 O CYS A 32 4.557 9.020 -5.287 1.00 1.00 O ATOM 518 CB CYS A 32 3.360 6.647 -2.988 1.00 1.00 C ATOM 519 SG CYS A 32 2.045 6.188 -1.824 1.00 1.00 S ATOM 0 H CYS A 32 1.389 6.693 -4.428 1.00 1.00 H new ATOM 0 HA CYS A 32 3.259 8.790 -3.396 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.576 5.786 -3.620 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.265 6.860 -2.419 1.00 1.00 H new ATOM 524 N GLY A 33 4.191 6.938 -5.890 1.00 1.00 N ATOM 525 CA GLY A 33 5.116 7.082 -7.067 1.00 1.00 C ATOM 526 C GLY A 33 6.521 6.673 -6.615 1.00 1.00 C ATOM 527 O GLY A 33 7.495 6.858 -7.316 1.00 1.00 O ATOM 0 H GLY A 33 3.753 6.023 -5.784 1.00 1.00 H new ATOM 0 HA2 GLY A 33 4.783 6.454 -7.893 1.00 1.00 H new ATOM 0 HA3 GLY A 33 5.116 8.110 -7.429 1.00 1.00 H new ATOM 531 N THR A 34 6.540 6.119 -5.433 1.00 1.00 N ATOM 532 CA THR A 34 7.761 5.631 -4.745 1.00 1.00 C ATOM 533 C THR A 34 8.350 4.376 -5.388 1.00 1.00 C ATOM 534 O THR A 34 9.252 4.440 -6.201 1.00 1.00 O ATOM 535 CB THR A 34 7.364 5.343 -3.286 1.00 1.00 C ATOM 536 OG1 THR A 34 6.069 4.777 -3.454 1.00 1.00 O ATOM 537 CG2 THR A 34 7.041 6.585 -2.498 1.00 1.00 C ATOM 0 H THR A 34 5.692 5.979 -4.883 1.00 1.00 H new ATOM 0 HA THR A 34 8.539 6.391 -4.816 1.00 1.00 H new ATOM 0 HB THR A 34 8.156 4.782 -2.790 1.00 1.00 H new ATOM 0 HG1 THR A 34 5.995 3.964 -2.912 1.00 1.00 H new ATOM 0 HG21 THR A 34 6.770 6.309 -1.479 1.00 1.00 H new ATOM 0 HG22 THR A 34 7.912 7.239 -2.477 1.00 1.00 H new ATOM 0 HG23 THR A 34 6.207 7.107 -2.967 1.00 1.00 H new HETATM 545 N ABA A 35 7.791 3.272 -4.974 1.00 1.00 N HETATM 546 CA ABA A 35 8.228 1.926 -5.473 1.00 1.00 C HETATM 547 C ABA A 35 7.212 0.864 -5.030 1.00 1.00 C HETATM 548 O ABA A 35 6.602 1.095 -4.000 1.00 1.00 O HETATM 549 CB ABA A 35 9.629 1.596 -4.894 1.00 1.00 C HETATM 550 CG ABA A 35 10.344 0.547 -5.773 1.00 1.00 C HETATM 551 OXT ABA A 35 7.092 -0.123 -5.738 1.00 1.00 O HETATM 0 HG3 ABA A 35 10.462 0.939 -6.783 1.00 1.00 H new HETATM 0 HG2 ABA A 35 9.750 -0.367 -5.805 1.00 1.00 H new HETATM 0 HG1 ABA A 35 11.325 0.327 -5.352 1.00 1.00 H new HETATM 0 HB3 ABA A 35 9.529 1.219 -3.876 1.00 1.00 H new HETATM 0 HB2 ABA A 35 10.230 2.504 -4.840 1.00 1.00 H new HETATM 0 HA ABA A 35 8.283 1.934 -6.562 1.00 1.00 H new HETATM 0 H ABA A 35 6.932 3.360 -4.431 1.00 1.00 H new TER 559 ABA A 35