USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, 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 Set 1.1: A 1 ARG N :NH3+ -163:sc= 0 (180deg=-0.36) USER MOD Set 1.2: A 2 SER OG : rot -44:sc= -0.651! USER MOD Single : A 6 THR OG1 : rot 119:sc= 1.38 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 77:sc= 2.02 USER MOD Single : A 13 THR OG1 : rot 144:sc= -1.61! USER MOD Single : A 16 GLN : amide:sc= -3.03! K(o=-3!,f=-3.6) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -3.82! C(o=-5.3!,f=-3.8!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.146 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -55:sc= -0.0196 USER MOD Single : A 26 SER OG : rot 58:sc= 0.697 USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= 1.02 (180deg=-0.244!) USER MOD Single : A 31 THR OG1 : rot 95:sc= 0.406 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.529 18.202 4.081 1.00 1.00 N ATOM 2 CA ARG A 1 0.620 17.419 3.534 1.00 1.00 C ATOM 3 C ARG A 1 1.157 16.759 4.785 1.00 1.00 C ATOM 4 O ARG A 1 1.699 17.452 5.624 1.00 1.00 O ATOM 5 CB ARG A 1 1.661 18.382 2.894 1.00 1.00 C ATOM 6 CG ARG A 1 0.941 19.492 2.072 1.00 1.00 C ATOM 7 CD ARG A 1 1.918 20.049 1.046 1.00 1.00 C ATOM 8 NE ARG A 1 2.034 19.052 -0.061 1.00 1.00 N ATOM 9 CZ ARG A 1 2.719 19.403 -1.102 1.00 1.00 C ATOM 10 NH1 ARG A 1 2.123 20.083 -2.039 1.00 1.00 N ATOM 11 NH2 ARG A 1 3.967 19.052 -1.131 1.00 1.00 N ATOM 0 H1 ARG A 1 -1.163 18.477 3.304 1.00 1.00 H new ATOM 0 H2 ARG A 1 -1.053 17.619 4.764 1.00 1.00 H new ATOM 0 H3 ARG A 1 -0.173 19.056 4.556 1.00 1.00 H new ATOM 0 HA ARG A 1 0.364 16.708 2.748 1.00 1.00 H new ATOM 0 HB2 ARG A 1 2.272 18.837 3.673 1.00 1.00 H new ATOM 0 HB3 ARG A 1 2.335 17.821 2.247 1.00 1.00 H new ATOM 0 HG2 ARG A 1 0.062 19.083 1.574 1.00 1.00 H new ATOM 0 HG3 ARG A 1 0.593 20.286 2.733 1.00 1.00 H new ATOM 0 HD2 ARG A 1 1.565 21.006 0.663 1.00 1.00 H new ATOM 0 HD3 ARG A 1 2.891 20.228 1.503 1.00 1.00 H new ATOM 0 HE ARG A 1 1.593 18.135 0.001 1.00 1.00 H new ATOM 0 HH11 ARG A 1 1.137 20.328 -1.943 1.00 1.00 H new ATOM 0 HH12 ARG A 1 2.642 20.371 -2.869 1.00 1.00 H new ATOM 0 HH21 ARG A 1 4.366 18.523 -0.355 1.00 1.00 H new ATOM 0 HH22 ARG A 1 4.549 19.304 -1.929 1.00 1.00 H new ATOM 27 N SER A 2 0.982 15.475 4.900 1.00 1.00 N ATOM 28 CA SER A 2 1.486 14.789 6.115 1.00 1.00 C ATOM 29 C SER A 2 1.586 13.305 5.800 1.00 1.00 C ATOM 30 O SER A 2 0.558 12.693 5.582 1.00 1.00 O ATOM 31 CB SER A 2 0.505 14.997 7.296 1.00 1.00 C ATOM 32 OG SER A 2 -0.030 16.308 7.129 1.00 1.00 O ATOM 0 H SER A 2 0.518 14.878 4.215 1.00 1.00 H new ATOM 0 HA SER A 2 2.457 15.195 6.398 1.00 1.00 H new ATOM 0 HB2 SER A 2 -0.286 14.247 7.284 1.00 1.00 H new ATOM 0 HB3 SER A 2 1.019 14.903 8.253 1.00 1.00 H new ATOM 0 HG SER A 2 0.691 16.928 6.894 1.00 1.00 H new HETATM 38 N ABA A 3 2.774 12.775 5.785 1.00 1.00 N HETATM 39 CA ABA A 3 2.971 11.333 5.489 1.00 1.00 C HETATM 40 C ABA A 3 2.975 10.652 6.868 1.00 1.00 C HETATM 41 O ABA A 3 3.063 11.331 7.874 1.00 1.00 O HETATM 42 CB ABA A 3 4.323 11.150 4.787 1.00 1.00 C HETATM 43 CG ABA A 3 5.483 11.771 5.625 1.00 1.00 C HETATM 0 HG3 ABA A 3 5.529 11.284 6.599 1.00 1.00 H new HETATM 0 HG2 ABA A 3 5.304 12.838 5.760 1.00 1.00 H new HETATM 0 HG1 ABA A 3 6.428 11.626 5.102 1.00 1.00 H new HETATM 0 HB3 ABA A 3 4.291 11.618 3.803 1.00 1.00 H new HETATM 0 HB2 ABA A 3 4.513 10.088 4.629 1.00 1.00 H new HETATM 0 HA ABA A 3 2.204 10.915 4.837 1.00 1.00 H new ATOM 51 N ILE A 4 2.879 9.354 6.892 1.00 1.00 N ATOM 52 CA ILE A 4 2.876 8.604 8.179 1.00 1.00 C ATOM 53 C ILE A 4 4.148 7.770 8.247 1.00 1.00 C ATOM 54 O ILE A 4 4.852 7.780 9.234 1.00 1.00 O ATOM 55 CB ILE A 4 1.584 7.711 8.218 1.00 1.00 C ATOM 56 CG1 ILE A 4 1.818 6.207 8.647 1.00 1.00 C ATOM 57 CG2 ILE A 4 0.742 7.801 6.929 1.00 1.00 C ATOM 58 CD1 ILE A 4 2.055 5.248 7.428 1.00 1.00 C ATOM 0 H ILE A 4 2.801 8.770 6.060 1.00 1.00 H new ATOM 0 HA ILE A 4 2.860 9.270 9.042 1.00 1.00 H new ATOM 0 HB ILE A 4 1.002 8.155 9.026 1.00 1.00 H new ATOM 0 HG12 ILE A 4 2.678 6.156 9.314 1.00 1.00 H new ATOM 0 HG13 ILE A 4 0.954 5.858 9.213 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -0.135 7.161 7.022 1.00 1.00 H new ATOM 0 HG22 ILE A 4 0.424 8.832 6.773 1.00 1.00 H new ATOM 0 HG23 ILE A 4 1.341 7.474 6.079 1.00 1.00 H new ATOM 0 HD11 ILE A 4 2.209 4.231 7.789 1.00 1.00 H new ATOM 0 HD12 ILE A 4 1.185 5.272 6.772 1.00 1.00 H new ATOM 0 HD13 ILE A 4 2.936 5.574 6.875 1.00 1.00 H new ATOM 70 N ASP A 5 4.376 7.078 7.174 1.00 1.00 N ATOM 71 CA ASP A 5 5.569 6.203 7.047 1.00 1.00 C ATOM 72 C ASP A 5 6.380 6.691 5.861 1.00 1.00 C ATOM 73 O ASP A 5 7.255 7.518 6.020 1.00 1.00 O ATOM 74 CB ASP A 5 5.120 4.724 6.834 1.00 1.00 C ATOM 75 CG ASP A 5 6.294 3.889 6.294 1.00 1.00 C ATOM 76 OD1 ASP A 5 7.292 3.817 6.992 1.00 1.00 O ATOM 77 OD2 ASP A 5 6.106 3.378 5.204 1.00 1.00 O ATOM 0 H ASP A 5 3.768 7.082 6.355 1.00 1.00 H new ATOM 0 HA ASP A 5 6.174 6.243 7.952 1.00 1.00 H new ATOM 0 HB2 ASP A 5 4.767 4.303 7.776 1.00 1.00 H new ATOM 0 HB3 ASP A 5 4.285 4.686 6.135 1.00 1.00 H new ATOM 82 N THR A 6 6.058 6.147 4.719 1.00 1.00 N ATOM 83 CA THR A 6 6.757 6.522 3.469 1.00 1.00 C ATOM 84 C THR A 6 6.936 8.033 3.236 1.00 1.00 C ATOM 85 O THR A 6 6.479 8.890 3.970 1.00 1.00 O ATOM 86 CB THR A 6 5.987 5.862 2.280 1.00 1.00 C ATOM 87 OG1 THR A 6 4.737 5.416 2.803 1.00 1.00 O ATOM 88 CG2 THR A 6 6.713 4.548 1.905 1.00 1.00 C ATOM 0 H THR A 6 5.326 5.446 4.604 1.00 1.00 H new ATOM 0 HA THR A 6 7.779 6.153 3.551 1.00 1.00 H new ATOM 0 HB THR A 6 5.906 6.559 1.446 1.00 1.00 H new ATOM 0 HG1 THR A 6 4.006 5.875 2.339 1.00 1.00 H new ATOM 0 HG21 THR A 6 6.193 4.069 1.076 1.00 1.00 H new ATOM 0 HG22 THR A 6 7.738 4.770 1.610 1.00 1.00 H new ATOM 0 HG23 THR A 6 6.720 3.878 2.765 1.00 1.00 H new ATOM 96 N ILE A 7 7.601 8.308 2.147 1.00 1.00 N ATOM 97 CA ILE A 7 7.893 9.729 1.763 1.00 1.00 C ATOM 98 C ILE A 7 7.325 10.125 0.389 1.00 1.00 C ATOM 99 O ILE A 7 8.026 10.193 -0.602 1.00 1.00 O ATOM 100 CB ILE A 7 9.436 9.916 1.815 1.00 1.00 C ATOM 101 CG1 ILE A 7 10.170 8.675 1.214 1.00 1.00 C ATOM 102 CG2 ILE A 7 9.842 10.102 3.300 1.00 1.00 C ATOM 103 CD1 ILE A 7 11.669 8.973 1.088 1.00 1.00 C ATOM 0 H ILE A 7 7.959 7.607 1.498 1.00 1.00 H new ATOM 0 HA ILE A 7 7.393 10.393 2.468 1.00 1.00 H new ATOM 0 HB ILE A 7 9.721 10.786 1.224 1.00 1.00 H new ATOM 0 HG12 ILE A 7 10.015 7.804 1.851 1.00 1.00 H new ATOM 0 HG13 ILE A 7 9.754 8.432 0.236 1.00 1.00 H new ATOM 0 HG21 ILE A 7 10.922 10.236 3.368 1.00 1.00 H new ATOM 0 HG22 ILE A 7 9.341 10.980 3.707 1.00 1.00 H new ATOM 0 HG23 ILE A 7 9.549 9.221 3.870 1.00 1.00 H new ATOM 0 HD11 ILE A 7 12.178 8.105 0.668 1.00 1.00 H new ATOM 0 HD12 ILE A 7 11.815 9.832 0.433 1.00 1.00 H new ATOM 0 HD13 ILE A 7 12.080 9.194 2.073 1.00 1.00 H new ATOM 115 N PRO A 8 6.042 10.374 0.377 1.00 1.00 N ATOM 116 CA PRO A 8 5.289 10.995 -0.741 1.00 1.00 C ATOM 117 C PRO A 8 5.354 12.516 -0.599 1.00 1.00 C ATOM 118 O PRO A 8 5.843 13.037 0.385 1.00 1.00 O ATOM 119 CB PRO A 8 3.886 10.489 -0.614 1.00 1.00 C ATOM 120 CG PRO A 8 3.732 10.547 0.941 1.00 1.00 C ATOM 121 CD PRO A 8 5.082 10.079 1.476 1.00 1.00 C ATOM 0 HA PRO A 8 5.697 10.744 -1.720 1.00 1.00 H new ATOM 0 HB2 PRO A 8 3.164 11.121 -1.131 1.00 1.00 H new ATOM 0 HB3 PRO A 8 3.767 9.480 -1.010 1.00 1.00 H new ATOM 0 HG2 PRO A 8 3.499 11.557 1.279 1.00 1.00 H new ATOM 0 HG3 PRO A 8 2.924 9.901 1.284 1.00 1.00 H new ATOM 0 HD2 PRO A 8 5.351 10.608 2.390 1.00 1.00 H new ATOM 0 HD3 PRO A 8 5.067 9.016 1.715 1.00 1.00 H new ATOM 129 N LYS A 9 4.828 13.224 -1.558 1.00 1.00 N ATOM 130 CA LYS A 9 4.869 14.712 -1.468 1.00 1.00 C ATOM 131 C LYS A 9 3.648 15.264 -0.706 1.00 1.00 C ATOM 132 O LYS A 9 3.265 16.403 -0.903 1.00 1.00 O ATOM 133 CB LYS A 9 4.942 15.236 -2.927 1.00 1.00 C ATOM 134 CG LYS A 9 5.334 16.733 -2.942 1.00 1.00 C ATOM 135 CD LYS A 9 6.177 17.059 -4.202 1.00 1.00 C ATOM 136 CE LYS A 9 7.678 17.042 -3.835 1.00 1.00 C ATOM 137 NZ LYS A 9 8.512 17.337 -5.040 1.00 1.00 N ATOM 0 H LYS A 9 4.377 12.845 -2.390 1.00 1.00 H new ATOM 0 HA LYS A 9 5.736 15.051 -0.900 1.00 1.00 H new ATOM 0 HB2 LYS A 9 5.672 14.656 -3.492 1.00 1.00 H new ATOM 0 HB3 LYS A 9 3.978 15.101 -3.418 1.00 1.00 H new ATOM 0 HG2 LYS A 9 4.436 17.351 -2.928 1.00 1.00 H new ATOM 0 HG3 LYS A 9 5.902 16.976 -2.044 1.00 1.00 H new ATOM 0 HD2 LYS A 9 5.975 16.330 -4.987 1.00 1.00 H new ATOM 0 HD3 LYS A 9 5.899 18.036 -4.596 1.00 1.00 H new ATOM 0 HE2 LYS A 9 7.877 17.779 -3.057 1.00 1.00 H new ATOM 0 HE3 LYS A 9 7.948 16.068 -3.427 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 9.518 17.322 -4.778 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 8.334 16.618 -5.770 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 8.265 18.276 -5.412 1.00 1.00 H new ATOM 151 N SER A 10 3.078 14.446 0.151 1.00 1.00 N ATOM 152 CA SER A 10 1.876 14.841 0.974 1.00 1.00 C ATOM 153 C SER A 10 1.371 13.837 2.036 1.00 1.00 C ATOM 154 O SER A 10 1.945 13.784 3.101 1.00 1.00 O ATOM 155 CB SER A 10 0.678 15.170 0.045 1.00 1.00 C ATOM 156 OG SER A 10 0.887 16.540 -0.293 1.00 1.00 O ATOM 0 H SER A 10 3.402 13.494 0.321 1.00 1.00 H new ATOM 0 HA SER A 10 2.247 15.699 1.535 1.00 1.00 H new ATOM 0 HB2 SER A 10 0.670 14.535 -0.841 1.00 1.00 H new ATOM 0 HB3 SER A 10 -0.276 15.022 0.552 1.00 1.00 H new ATOM 0 HG SER A 10 1.595 16.606 -0.968 1.00 1.00 H new ATOM 162 N ARG A 11 0.336 13.092 1.745 1.00 1.00 N ATOM 163 CA ARG A 11 -0.259 12.096 2.680 1.00 1.00 C ATOM 164 C ARG A 11 -0.432 10.693 2.086 1.00 1.00 C ATOM 165 O ARG A 11 -1.527 10.175 1.968 1.00 1.00 O ATOM 166 CB ARG A 11 -1.603 12.657 3.123 1.00 1.00 C ATOM 167 CG ARG A 11 -2.513 12.956 1.870 1.00 1.00 C ATOM 168 CD ARG A 11 -3.727 13.849 2.199 1.00 1.00 C ATOM 169 NE ARG A 11 -3.486 14.478 3.527 1.00 1.00 N ATOM 170 CZ ARG A 11 -4.349 14.320 4.488 1.00 1.00 C ATOM 171 NH1 ARG A 11 -5.369 15.126 4.554 1.00 1.00 N ATOM 172 NH2 ARG A 11 -4.131 13.353 5.322 1.00 1.00 N ATOM 0 H ARG A 11 -0.144 13.140 0.846 1.00 1.00 H new ATOM 0 HA ARG A 11 0.428 11.955 3.514 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -2.102 11.946 3.782 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -1.451 13.571 3.697 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -1.912 13.440 1.100 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.866 12.013 1.453 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.857 14.613 1.433 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.642 13.257 2.218 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.644 15.033 3.683 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -5.481 15.865 3.860 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -6.057 15.019 5.300 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.312 12.756 5.208 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.779 13.188 6.093 1.00 1.00 H new ATOM 186 N CYS A 12 0.664 10.105 1.727 1.00 1.00 N ATOM 187 CA CYS A 12 0.539 8.742 1.145 1.00 1.00 C ATOM 188 C CYS A 12 0.797 7.759 2.266 1.00 1.00 C ATOM 189 O CYS A 12 1.811 7.755 2.935 1.00 1.00 O ATOM 190 CB CYS A 12 1.557 8.468 0.016 1.00 1.00 C ATOM 191 SG CYS A 12 3.098 7.622 0.492 1.00 1.00 S ATOM 0 H CYS A 12 1.607 10.485 1.804 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.455 8.645 0.708 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.063 7.870 -0.750 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.820 9.421 -0.444 1.00 1.00 H new ATOM 196 N THR A 13 -0.195 6.954 2.441 1.00 1.00 N ATOM 197 CA THR A 13 -0.174 5.910 3.467 1.00 1.00 C ATOM 198 C THR A 13 -0.706 4.692 2.742 1.00 1.00 C ATOM 199 O THR A 13 -1.356 4.826 1.716 1.00 1.00 O ATOM 200 CB THR A 13 -1.099 6.322 4.642 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.371 5.730 4.421 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.436 7.814 4.616 1.00 1.00 C ATOM 0 H THR A 13 -1.053 6.982 1.889 1.00 1.00 H new ATOM 0 HA THR A 13 0.811 5.732 3.899 1.00 1.00 H new ATOM 0 HB THR A 13 -0.586 6.033 5.560 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.758 5.456 5.279 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.086 8.055 5.457 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.517 8.396 4.689 1.00 1.00 H new ATOM 0 HG23 THR A 13 -1.946 8.056 3.683 1.00 1.00 H new ATOM 210 N ALA A 14 -0.458 3.532 3.274 1.00 1.00 N ATOM 211 CA ALA A 14 -0.987 2.350 2.567 1.00 1.00 C ATOM 212 C ALA A 14 -2.496 2.323 2.912 1.00 1.00 C ATOM 213 O ALA A 14 -3.226 1.454 2.479 1.00 1.00 O ATOM 214 CB ALA A 14 -0.263 1.105 3.087 1.00 1.00 C ATOM 0 H ALA A 14 0.066 3.358 4.132 1.00 1.00 H new ATOM 0 HA ALA A 14 -0.838 2.380 1.488 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.643 0.222 2.574 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.806 1.201 2.900 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.436 1.004 4.158 1.00 1.00 H new ATOM 220 N PHE A 15 -2.929 3.285 3.689 1.00 1.00 N ATOM 221 CA PHE A 15 -4.338 3.406 4.106 1.00 1.00 C ATOM 222 C PHE A 15 -5.011 4.356 3.124 1.00 1.00 C ATOM 223 O PHE A 15 -6.139 4.747 3.317 1.00 1.00 O ATOM 224 CB PHE A 15 -4.386 3.957 5.521 1.00 1.00 C ATOM 225 CG PHE A 15 -3.108 3.608 6.298 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.534 2.355 6.188 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.512 4.557 7.088 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.378 2.059 6.857 1.00 1.00 C ATOM 229 CE2 PHE A 15 -1.356 4.269 7.761 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.778 3.017 7.652 1.00 1.00 C ATOM 0 H PHE A 15 -2.325 4.018 4.061 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.851 2.444 4.102 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.510 5.039 5.488 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.253 3.552 6.042 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -3.002 1.604 5.569 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.957 5.537 7.180 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.935 1.078 6.764 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.893 5.023 8.380 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.134 2.790 8.184 1.00 1.00 H new ATOM 240 N GLN A 16 -4.252 4.762 2.134 1.00 1.00 N ATOM 241 CA GLN A 16 -4.776 5.662 1.065 1.00 1.00 C ATOM 242 C GLN A 16 -4.040 5.479 -0.276 1.00 1.00 C ATOM 243 O GLN A 16 -4.667 5.130 -1.255 1.00 1.00 O ATOM 244 CB GLN A 16 -4.666 7.151 1.435 1.00 1.00 C ATOM 245 CG GLN A 16 -4.198 7.307 2.861 1.00 1.00 C ATOM 246 CD GLN A 16 -4.272 8.767 3.315 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.044 9.134 4.452 1.00 1.00 O ATOM 248 NE2 GLN A 16 -4.596 9.657 2.438 1.00 1.00 N ATOM 0 H GLN A 16 -3.272 4.500 2.023 1.00 1.00 H new ATOM 0 HA GLN A 16 -5.823 5.376 0.965 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -3.969 7.649 0.761 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -5.634 7.636 1.308 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.811 6.689 3.517 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.173 6.948 2.951 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -4.793 9.378 1.477 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -4.655 10.639 2.706 1.00 1.00 H new ATOM 257 N CYS A 17 -2.742 5.704 -0.308 1.00 1.00 N ATOM 258 CA CYS A 17 -1.922 5.567 -1.576 1.00 1.00 C ATOM 259 C CYS A 17 -2.441 4.522 -2.536 1.00 1.00 C ATOM 260 O CYS A 17 -2.562 4.735 -3.733 1.00 1.00 O ATOM 261 CB CYS A 17 -0.432 5.150 -1.349 1.00 1.00 C ATOM 262 SG CYS A 17 0.705 5.670 -2.680 1.00 1.00 S ATOM 0 H CYS A 17 -2.199 5.984 0.509 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.002 6.577 -1.979 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.088 5.575 -0.406 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.382 4.066 -1.247 1.00 1.00 H new ATOM 267 N LYS A 18 -2.696 3.414 -1.891 1.00 1.00 N ATOM 268 CA LYS A 18 -3.210 2.204 -2.575 1.00 1.00 C ATOM 269 C LYS A 18 -3.576 1.071 -1.573 1.00 1.00 C ATOM 270 O LYS A 18 -2.850 0.102 -1.474 1.00 1.00 O ATOM 271 CB LYS A 18 -2.099 1.757 -3.570 1.00 1.00 C ATOM 272 CG LYS A 18 -2.552 0.605 -4.492 1.00 1.00 C ATOM 273 CD LYS A 18 -3.845 0.920 -5.260 1.00 1.00 C ATOM 274 CE LYS A 18 -3.666 2.104 -6.237 1.00 1.00 C ATOM 275 NZ LYS A 18 -4.872 2.173 -7.124 1.00 1.00 N ATOM 0 H LYS A 18 -2.563 3.301 -0.886 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.139 2.428 -3.100 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.800 2.609 -4.180 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.219 1.443 -3.008 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.758 0.385 -5.205 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.702 -0.294 -3.894 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.161 0.037 -5.815 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.640 1.152 -4.551 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -3.548 3.036 -5.685 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -2.764 1.970 -6.834 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -4.769 2.966 -7.789 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -4.963 1.284 -7.656 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.722 2.317 -6.543 1.00 1.00 H new ATOM 289 N HIS A 19 -4.667 1.205 -0.869 1.00 1.00 N ATOM 290 CA HIS A 19 -5.116 0.175 0.120 1.00 1.00 C ATOM 291 C HIS A 19 -4.714 -1.298 -0.173 1.00 1.00 C ATOM 292 O HIS A 19 -3.756 -1.819 0.377 1.00 1.00 O ATOM 293 CB HIS A 19 -6.642 0.301 0.204 1.00 1.00 C ATOM 294 CG HIS A 19 -7.046 1.620 0.834 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.207 2.832 0.206 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.303 1.719 2.101 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.568 3.708 1.099 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.605 2.982 2.187 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.287 2.012 -0.939 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.601 0.384 1.058 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.072 0.224 -0.795 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.047 -0.525 0.790 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.274 0.963 2.872 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.781 4.759 0.974 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.865 3.396 3.082 1.00 1.00 H new ATOM 306 N SER A 20 -5.446 -1.949 -1.040 1.00 1.00 N ATOM 307 CA SER A 20 -5.150 -3.371 -1.383 1.00 1.00 C ATOM 308 C SER A 20 -3.856 -3.666 -2.162 1.00 1.00 C ATOM 309 O SER A 20 -3.832 -4.479 -3.071 1.00 1.00 O ATOM 310 CB SER A 20 -6.383 -3.932 -2.167 1.00 1.00 C ATOM 311 OG SER A 20 -7.418 -2.950 -2.078 1.00 1.00 O ATOM 0 H SER A 20 -6.246 -1.550 -1.531 1.00 1.00 H new ATOM 0 HA SER A 20 -4.972 -3.866 -0.428 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.123 -4.125 -3.208 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.713 -4.879 -1.740 1.00 1.00 H new ATOM 0 HG SER A 20 -8.210 -3.265 -2.561 1.00 1.00 H new ATOM 317 N ALA A 21 -2.788 -3.015 -1.814 1.00 1.00 N ATOM 318 CA ALA A 21 -1.523 -3.276 -2.523 1.00 1.00 C ATOM 319 C ALA A 21 -0.398 -3.111 -1.541 1.00 1.00 C ATOM 320 O ALA A 21 0.734 -3.273 -1.932 1.00 1.00 O ATOM 321 CB ALA A 21 -1.397 -2.299 -3.675 1.00 1.00 C ATOM 0 H ALA A 21 -2.741 -2.317 -1.072 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.494 -4.287 -2.930 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.464 -2.483 -4.207 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.236 -2.431 -4.358 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.400 -1.279 -3.289 1.00 1.00 H new ATOM 327 N LYS A 22 -0.675 -2.805 -0.303 1.00 1.00 N ATOM 328 CA LYS A 22 0.495 -2.656 0.618 1.00 1.00 C ATOM 329 C LYS A 22 1.304 -3.963 0.639 1.00 1.00 C ATOM 330 O LYS A 22 2.499 -3.979 0.831 1.00 1.00 O ATOM 331 CB LYS A 22 -0.016 -2.306 2.026 1.00 1.00 C ATOM 332 CG LYS A 22 -1.033 -3.330 2.561 1.00 1.00 C ATOM 333 CD LYS A 22 -1.293 -2.928 4.015 1.00 1.00 C ATOM 334 CE LYS A 22 -2.454 -3.714 4.634 1.00 1.00 C ATOM 335 NZ LYS A 22 -2.311 -3.685 6.124 1.00 1.00 N ATOM 0 H LYS A 22 -1.602 -2.658 0.097 1.00 1.00 H new ATOM 0 HA LYS A 22 1.147 -1.855 0.270 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.830 -2.248 2.711 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.477 -1.319 2.005 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.954 -3.310 1.978 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.638 -4.344 2.499 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.390 -3.093 4.603 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.513 -1.861 4.062 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -3.407 -3.277 4.337 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -2.449 -4.743 4.274 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -3.093 -4.215 6.558 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -1.406 -4.120 6.394 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -2.335 -2.700 6.456 1.00 1.00 H new ATOM 349 N TYR A 23 0.613 -5.038 0.404 1.00 1.00 N ATOM 350 CA TYR A 23 1.293 -6.366 0.399 1.00 1.00 C ATOM 351 C TYR A 23 1.917 -6.639 -0.984 1.00 1.00 C ATOM 352 O TYR A 23 2.465 -7.690 -1.239 1.00 1.00 O ATOM 353 CB TYR A 23 0.230 -7.410 0.790 1.00 1.00 C ATOM 354 CG TYR A 23 -1.128 -7.127 0.123 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.434 -7.642 -1.119 1.00 1.00 C ATOM 356 CD2 TYR A 23 -2.063 -6.346 0.777 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.660 -7.375 -1.693 1.00 1.00 C ATOM 358 CE2 TYR A 23 -3.283 -6.085 0.203 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.586 -6.598 -1.035 1.00 1.00 C ATOM 360 OH TYR A 23 -4.809 -6.328 -1.611 1.00 1.00 O ATOM 0 H TYR A 23 -0.389 -5.059 0.215 1.00 1.00 H new ATOM 0 HA TYR A 23 2.117 -6.405 1.111 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.575 -8.403 0.503 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.108 -7.415 1.873 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -0.714 -8.254 -1.642 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -1.831 -5.937 1.749 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.895 -7.779 -2.667 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -4.005 -5.476 0.726 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.673 -5.924 -2.493 1.00 1.00 H new ATOM 370 N ARG A 24 1.782 -5.651 -1.830 1.00 1.00 N ATOM 371 CA ARG A 24 2.321 -5.689 -3.214 1.00 1.00 C ATOM 372 C ARG A 24 3.502 -4.727 -3.412 1.00 1.00 C ATOM 373 O ARG A 24 4.502 -5.135 -3.971 1.00 1.00 O ATOM 374 CB ARG A 24 1.217 -5.341 -4.188 1.00 1.00 C ATOM 375 CG ARG A 24 0.641 -6.647 -4.779 1.00 1.00 C ATOM 376 CD ARG A 24 -0.864 -6.516 -4.937 1.00 1.00 C ATOM 377 NE ARG A 24 -1.196 -5.112 -5.358 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.923 -4.691 -6.558 1.00 1.00 C ATOM 379 NH1 ARG A 24 -1.527 -5.248 -7.570 1.00 1.00 N ATOM 380 NH2 ARG A 24 -0.051 -3.734 -6.666 1.00 1.00 N ATOM 0 H ARG A 24 1.297 -4.783 -1.602 1.00 1.00 H new ATOM 0 HA ARG A 24 2.691 -6.698 -3.396 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.432 -4.778 -3.683 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.604 -4.705 -4.984 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.101 -6.855 -5.745 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.876 -7.488 -4.127 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.227 -7.227 -5.680 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.363 -6.754 -3.997 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.642 -4.480 -4.693 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -2.199 -5.999 -7.412 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -1.328 -4.933 -8.519 1.00 1.00 H new ATOM 0 HH21 ARG A 24 0.387 -3.346 -5.830 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.196 -3.370 -7.586 1.00 1.00 H new ATOM 394 N LEU A 25 3.379 -3.497 -2.975 1.00 1.00 N ATOM 395 CA LEU A 25 4.510 -2.551 -3.149 1.00 1.00 C ATOM 396 C LEU A 25 5.258 -2.643 -1.828 1.00 1.00 C ATOM 397 O LEU A 25 6.378 -3.102 -1.821 1.00 1.00 O ATOM 398 CB LEU A 25 4.001 -1.071 -3.428 1.00 1.00 C ATOM 399 CG LEU A 25 2.470 -0.881 -3.506 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.772 -1.863 -4.465 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.909 -0.810 -2.115 1.00 1.00 C ATOM 0 H LEU A 25 2.553 -3.117 -2.512 1.00 1.00 H new ATOM 0 HA LEU A 25 5.135 -2.798 -4.007 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.387 -0.422 -2.642 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.437 -0.730 -4.367 1.00 1.00 H new ATOM 0 HG LEU A 25 2.250 0.075 -3.981 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.699 -1.669 -4.467 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.167 -1.730 -5.472 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.955 -2.886 -4.135 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.828 -0.676 -2.165 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.136 -1.734 -1.584 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.355 0.032 -1.585 1.00 1.00 H new ATOM 413 N SER A 26 4.615 -2.214 -0.779 1.00 1.00 N ATOM 414 CA SER A 26 5.189 -2.240 0.598 1.00 1.00 C ATOM 415 C SER A 26 4.123 -1.625 1.484 1.00 1.00 C ATOM 416 O SER A 26 3.667 -2.189 2.456 1.00 1.00 O ATOM 417 CB SER A 26 6.475 -1.388 0.698 1.00 1.00 C ATOM 418 OG SER A 26 7.518 -2.344 0.619 1.00 1.00 O ATOM 0 H SER A 26 3.672 -1.829 -0.822 1.00 1.00 H new ATOM 0 HA SER A 26 5.456 -3.257 0.884 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.537 -0.660 -0.111 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.514 -0.829 1.633 1.00 1.00 H new ATOM 0 HG SER A 26 7.436 -2.849 -0.217 1.00 1.00 H new ATOM 424 N PHE A 27 3.786 -0.433 1.056 1.00 1.00 N ATOM 425 CA PHE A 27 2.773 0.415 1.723 1.00 1.00 C ATOM 426 C PHE A 27 2.211 1.433 0.711 1.00 1.00 C ATOM 427 O PHE A 27 1.043 1.432 0.366 1.00 1.00 O ATOM 428 CB PHE A 27 3.431 1.173 2.893 1.00 1.00 C ATOM 429 CG PHE A 27 3.810 0.209 4.030 1.00 1.00 C ATOM 430 CD1 PHE A 27 2.872 -0.637 4.592 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.111 0.159 4.491 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.224 -1.518 5.588 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.468 -0.721 5.490 1.00 1.00 C ATOM 434 CZ PHE A 27 4.527 -1.564 6.044 1.00 1.00 C ATOM 0 H PHE A 27 4.199 -0.002 0.229 1.00 1.00 H new ATOM 0 HA PHE A 27 1.965 -0.212 2.100 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.322 1.692 2.540 1.00 1.00 H new ATOM 0 HB3 PHE A 27 2.747 1.934 3.269 1.00 1.00 H new ATOM 0 HD1 PHE A 27 1.850 -0.606 4.245 1.00 1.00 H new ATOM 0 HD2 PHE A 27 5.855 0.815 4.065 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.480 -2.175 6.014 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.489 -0.751 5.841 1.00 1.00 H new ATOM 0 HZ PHE A 27 4.806 -2.253 6.827 1.00 1.00 H new ATOM 444 N CYS A 28 3.128 2.257 0.279 1.00 1.00 N ATOM 445 CA CYS A 28 2.863 3.359 -0.698 1.00 1.00 C ATOM 446 C CYS A 28 3.345 2.999 -2.125 1.00 1.00 C ATOM 447 O CYS A 28 4.138 2.090 -2.282 1.00 1.00 O ATOM 448 CB CYS A 28 3.590 4.613 -0.096 1.00 1.00 C ATOM 449 SG CYS A 28 2.606 5.715 0.959 1.00 1.00 S ATOM 0 H CYS A 28 4.101 2.208 0.580 1.00 1.00 H new ATOM 0 HA CYS A 28 1.797 3.549 -0.827 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.443 4.262 0.485 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.987 5.202 -0.922 1.00 1.00 H new ATOM 454 N ARG A 29 2.839 3.725 -3.099 1.00 1.00 N ATOM 455 CA ARG A 29 3.156 3.563 -4.555 1.00 1.00 C ATOM 456 C ARG A 29 2.340 4.543 -5.437 1.00 1.00 C ATOM 457 O ARG A 29 2.763 5.653 -5.647 1.00 1.00 O ATOM 458 CB ARG A 29 2.860 2.119 -4.975 1.00 1.00 C ATOM 459 CG ARG A 29 3.695 1.793 -6.178 1.00 1.00 C ATOM 460 CD ARG A 29 3.265 0.493 -6.847 1.00 1.00 C ATOM 461 NE ARG A 29 2.148 0.928 -7.724 1.00 1.00 N ATOM 462 CZ ARG A 29 2.218 0.771 -9.018 1.00 1.00 C ATOM 463 NH1 ARG A 29 3.244 1.277 -9.628 1.00 1.00 N ATOM 464 NH2 ARG A 29 1.265 0.122 -9.618 1.00 1.00 N ATOM 0 H ARG A 29 2.171 4.476 -2.924 1.00 1.00 H new ATOM 0 HA ARG A 29 4.212 3.792 -4.701 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.087 1.433 -4.159 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.801 2.001 -5.205 1.00 1.00 H new ATOM 0 HG2 ARG A 29 3.626 2.609 -6.897 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.741 1.717 -5.881 1.00 1.00 H new ATOM 0 HD2 ARG A 29 4.077 0.045 -7.419 1.00 1.00 H new ATOM 0 HD3 ARG A 29 2.941 -0.249 -6.118 1.00 1.00 H new ATOM 0 HE ARG A 29 1.318 1.354 -7.311 1.00 1.00 H new ATOM 0 HH11 ARG A 29 3.958 1.775 -9.097 1.00 1.00 H new ATOM 0 HH12 ARG A 29 3.337 1.177 -10.639 1.00 1.00 H new ATOM 0 HH21 ARG A 29 0.484 -0.252 -9.078 1.00 1.00 H new ATOM 0 HH22 ARG A 29 1.298 -0.013 -10.628 1.00 1.00 H new ATOM 478 N LYS A 30 1.200 4.140 -5.928 1.00 1.00 N ATOM 479 CA LYS A 30 0.340 5.023 -6.801 1.00 1.00 C ATOM 480 C LYS A 30 0.368 6.557 -6.539 1.00 1.00 C ATOM 481 O LYS A 30 0.551 7.370 -7.422 1.00 1.00 O ATOM 482 CB LYS A 30 -1.143 4.554 -6.694 1.00 1.00 C ATOM 483 CG LYS A 30 -1.847 4.502 -8.095 1.00 1.00 C ATOM 484 CD LYS A 30 -1.569 5.769 -8.978 1.00 1.00 C ATOM 485 CE LYS A 30 -2.497 6.982 -8.608 1.00 1.00 C ATOM 486 NZ LYS A 30 -1.704 8.219 -8.307 1.00 1.00 N ATOM 0 H LYS A 30 0.810 3.212 -5.762 1.00 1.00 H new ATOM 0 HA LYS A 30 0.782 4.901 -7.790 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.178 3.566 -6.234 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.691 5.231 -6.038 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.510 3.614 -8.630 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.922 4.398 -7.950 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -0.527 6.066 -8.862 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.713 5.514 -10.028 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.181 7.181 -9.433 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.107 6.722 -7.743 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.963 8.577 -7.366 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.689 7.993 -8.324 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -1.909 8.946 -9.022 1.00 1.00 H new ATOM 500 N THR A 31 0.172 6.880 -5.301 1.00 1.00 N ATOM 501 CA THR A 31 0.133 8.297 -4.769 1.00 1.00 C ATOM 502 C THR A 31 1.459 8.719 -4.168 1.00 1.00 C ATOM 503 O THR A 31 1.658 9.834 -3.720 1.00 1.00 O ATOM 504 CB THR A 31 -0.918 8.303 -3.729 1.00 1.00 C ATOM 505 OG1 THR A 31 -1.995 7.598 -4.346 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.466 9.692 -3.379 1.00 1.00 C ATOM 0 H THR A 31 0.025 6.180 -4.573 1.00 1.00 H new ATOM 0 HA THR A 31 -0.071 9.001 -5.576 1.00 1.00 H new ATOM 0 HB THR A 31 -0.510 7.889 -2.807 1.00 1.00 H new ATOM 0 HG1 THR A 31 -1.956 6.653 -4.091 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.231 9.598 -2.608 1.00 1.00 H new ATOM 0 HG22 THR A 31 -0.655 10.321 -3.011 1.00 1.00 H new ATOM 0 HG23 THR A 31 -1.902 10.146 -4.269 1.00 1.00 H new ATOM 514 N CYS A 32 2.302 7.756 -4.205 1.00 1.00 N ATOM 515 CA CYS A 32 3.664 7.881 -3.677 1.00 1.00 C ATOM 516 C CYS A 32 4.763 8.122 -4.716 1.00 1.00 C ATOM 517 O CYS A 32 5.515 9.063 -4.561 1.00 1.00 O ATOM 518 CB CYS A 32 3.776 6.605 -2.885 1.00 1.00 C ATOM 519 SG CYS A 32 2.369 6.354 -1.778 1.00 1.00 S ATOM 0 H CYS A 32 2.093 6.839 -4.600 1.00 1.00 H new ATOM 0 HA CYS A 32 3.823 8.780 -3.082 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.850 5.761 -3.570 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.696 6.623 -2.300 1.00 1.00 H new ATOM 524 N GLY A 33 4.874 7.309 -5.734 1.00 1.00 N ATOM 525 CA GLY A 33 5.940 7.538 -6.761 1.00 1.00 C ATOM 526 C GLY A 33 7.212 6.779 -6.409 1.00 1.00 C ATOM 527 O GLY A 33 8.141 6.740 -7.188 1.00 1.00 O ATOM 0 H GLY A 33 4.277 6.499 -5.901 1.00 1.00 H new ATOM 0 HA2 GLY A 33 5.581 7.219 -7.739 1.00 1.00 H new ATOM 0 HA3 GLY A 33 6.157 8.604 -6.833 1.00 1.00 H new ATOM 531 N THR A 34 7.214 6.207 -5.233 1.00 1.00 N ATOM 532 CA THR A 34 8.400 5.432 -4.766 1.00 1.00 C ATOM 533 C THR A 34 8.510 4.226 -5.714 1.00 1.00 C ATOM 534 O THR A 34 9.583 3.900 -6.184 1.00 1.00 O ATOM 535 CB THR A 34 8.117 5.085 -3.248 1.00 1.00 C ATOM 536 OG1 THR A 34 9.341 4.661 -2.661 1.00 1.00 O ATOM 537 CG2 THR A 34 7.146 3.908 -3.014 1.00 1.00 C ATOM 0 H THR A 34 6.438 6.244 -4.572 1.00 1.00 H new ATOM 0 HA THR A 34 9.360 5.947 -4.798 1.00 1.00 H new ATOM 0 HB THR A 34 7.677 5.988 -2.824 1.00 1.00 H new ATOM 0 HG1 THR A 34 9.193 4.441 -1.718 1.00 1.00 H new ATOM 0 HG21 THR A 34 7.018 3.750 -1.943 1.00 1.00 H new ATOM 0 HG22 THR A 34 6.181 4.138 -3.465 1.00 1.00 H new ATOM 0 HG23 THR A 34 7.553 3.005 -3.468 1.00 1.00 H new HETATM 545 N ABA A 35 7.384 3.609 -5.957 1.00 1.00 N HETATM 546 CA ABA A 35 7.308 2.433 -6.859 1.00 1.00 C HETATM 547 C ABA A 35 6.039 2.620 -7.742 1.00 1.00 C HETATM 548 O ABA A 35 5.669 1.661 -8.402 1.00 1.00 O HETATM 549 CB ABA A 35 7.236 1.162 -5.969 1.00 1.00 C HETATM 550 CG ABA A 35 8.622 0.891 -5.318 1.00 1.00 C HETATM 551 OXT ABA A 35 5.480 3.711 -7.717 1.00 1.00 O HETATM 0 HG3 ABA A 35 8.908 1.744 -4.703 1.00 1.00 H new HETATM 0 HG2 ABA A 35 9.368 0.741 -6.099 1.00 1.00 H new HETATM 0 HG1 ABA A 35 8.563 -0.002 -4.695 1.00 1.00 H new HETATM 0 HB3 ABA A 35 6.933 0.304 -6.569 1.00 1.00 H new HETATM 0 HB2 ABA A 35 6.480 1.292 -5.194 1.00 1.00 H new HETATM 0 HA ABA A 35 8.173 2.332 -7.514 1.00 1.00 H new HETATM 0 H ABA A 35 6.671 4.337 -6.007 1.00 1.00 H new TER 559 ABA A 35