USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 285 hydrogens (31 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 9 DPN H2 : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE HN2 : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 NLE H : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 23 GLN :FLIP amide:sc= -5.68! C(o=-9.6!,f=-5.7!) USER MOD Single : A 26 GLN : amide:sc= -3.64! C(o=-3.6!,f=-11!) USER MOD Single : A 27 GLN : amide:sc= -0.0331 X(o=-0.033,f=-0.17) USER MOD Single : A 29 HIS : no HD1:sc= -1.92 K(o=-1.9,f=-3.4) USER MOD Single : A 30 SER OG : rot -9:sc= 0.752 USER MOD Single : A 31 LYS NZ :NH3+ -138:sc= -20.6! (180deg=-28.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 13.316 16.700 7.955 1.00 0.00 N ATOM 2 CA PRO A 1 12.429 17.797 7.612 1.00 0.00 C ATOM 3 C PRO A 1 11.030 17.571 8.188 1.00 0.00 C ATOM 4 O PRO A 1 10.073 17.366 7.442 1.00 0.00 O ATOM 5 CB PRO A 1 12.444 17.856 6.094 1.00 0.00 C ATOM 6 CG PRO A 1 12.967 16.506 5.629 1.00 0.00 C ATOM 7 CD PRO A 1 13.578 15.805 6.832 1.00 0.00 C ATOM 0 H2 PRO A 1 12.906 16.165 8.721 1.00 0.00 H new ATOM 0 H3 PRO A 1 14.200 17.078 8.295 1.00 0.00 H new ATOM 0 HA PRO A 1 12.752 18.747 8.037 1.00 0.00 H new ATOM 0 HB2 PRO A 1 11.445 18.044 5.701 1.00 0.00 H new ATOM 0 HB3 PRO A 1 13.083 18.665 5.741 1.00 0.00 H new ATOM 0 HG2 PRO A 1 12.159 15.908 5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 1 13.711 16.635 4.843 1.00 0.00 H new ATOM 0 HD2 PRO A 1 13.126 14.826 6.992 1.00 0.00 H new ATOM 0 HD3 PRO A 1 14.647 15.644 6.695 1.00 0.00 H new ATOM 12 N PRO A 2 10.952 17.618 9.545 1.00 0.00 N ATOM 13 CA PRO A 2 9.685 17.420 10.229 1.00 0.00 C ATOM 14 C PRO A 2 8.794 18.657 10.102 1.00 0.00 C ATOM 15 O PRO A 2 9.276 19.785 10.196 1.00 0.00 O ATOM 16 CB PRO A 2 10.061 17.104 11.668 1.00 0.00 C ATOM 17 CG PRO A 2 11.490 17.591 11.842 1.00 0.00 C ATOM 18 CD PRO A 2 12.063 17.859 10.461 1.00 0.00 C ATOM 0 HA PRO A 2 9.096 16.611 9.798 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.390 17.605 12.366 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.986 16.035 11.865 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.513 18.497 12.447 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.087 16.843 12.364 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.431 18.882 10.377 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.904 17.199 10.246 1.00 0.00 H new ATOM 23 N ILE A 3 7.511 18.404 9.889 1.00 0.00 N ATOM 24 CA ILE A 3 6.549 19.483 9.748 1.00 0.00 C ATOM 25 C ILE A 3 5.397 19.265 10.730 1.00 0.00 C ATOM 26 O ILE A 3 4.365 18.702 10.366 1.00 0.00 O ATOM 27 CB ILE A 3 6.100 19.613 8.291 1.00 0.00 C ATOM 28 CG1 ILE A 3 7.288 19.912 7.375 1.00 0.00 C ATOM 29 CG2 ILE A 3 4.990 20.657 8.150 1.00 0.00 C ATOM 30 CD1 ILE A 3 7.591 18.721 6.463 1.00 0.00 C ATOM 0 H ILE A 3 7.115 17.467 9.811 1.00 0.00 H new ATOM 0 HA ILE A 3 7.008 20.438 10.002 1.00 0.00 H new ATOM 0 HB ILE A 3 5.684 18.656 7.976 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.072 20.792 6.770 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.166 20.146 7.977 1.00 0.00 H new ATOM 0 HG21 ILE A 3 4.689 20.730 7.105 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.133 20.361 8.754 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.356 21.626 8.490 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.440 18.960 5.822 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.830 17.849 7.071 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.719 18.505 5.845 1.00 0.00 H new ATOM 41 N SER A 4 5.611 19.722 11.955 1.00 0.00 N ATOM 42 CA SER A 4 4.602 19.584 12.992 1.00 0.00 C ATOM 43 C SER A 4 3.756 20.856 13.071 1.00 0.00 C ATOM 44 O SER A 4 3.337 21.261 14.156 1.00 0.00 O ATOM 45 CB SER A 4 5.244 19.288 14.349 1.00 0.00 C ATOM 46 OG SER A 4 6.000 20.394 14.833 1.00 0.00 O ATOM 0 H SER A 4 6.468 20.188 12.253 1.00 0.00 H new ATOM 0 HA SER A 4 3.959 18.743 12.734 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.467 19.036 15.071 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.892 18.416 14.261 1.00 0.00 H new ATOM 0 HG SER A 4 6.392 20.167 15.702 1.00 0.00 H new ATOM 51 N LEU A 5 3.528 21.451 11.910 1.00 0.00 N ATOM 52 CA LEU A 5 2.739 22.669 11.834 1.00 0.00 C ATOM 53 C LEU A 5 1.460 22.394 11.042 1.00 0.00 C ATOM 54 O LEU A 5 0.375 22.815 11.443 1.00 0.00 O ATOM 55 CB LEU A 5 3.579 23.817 11.270 1.00 0.00 C ATOM 56 CG LEU A 5 4.784 24.243 12.108 1.00 0.00 C ATOM 57 CD1 LEU A 5 6.083 24.102 11.313 1.00 0.00 C ATOM 58 CD2 LEU A 5 4.598 25.660 12.656 1.00 0.00 C ATOM 0 H LEU A 5 3.876 21.112 11.013 1.00 0.00 H new ATOM 0 HA LEU A 5 2.434 22.989 12.830 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.934 23.529 10.281 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.931 24.683 11.136 1.00 0.00 H new ATOM 0 HG LEU A 5 4.857 23.573 12.965 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.924 24.412 11.933 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.216 23.062 11.014 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.036 24.732 10.424 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.470 25.938 13.249 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.485 26.359 11.827 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.707 25.694 13.283 1.00 0.00 H new ATOM 69 N ASP A 6 1.628 21.689 9.933 1.00 0.00 N ATOM 70 CA ASP A 6 0.500 21.354 9.081 1.00 0.00 C ATOM 71 C ASP A 6 0.087 19.903 9.339 1.00 0.00 C ATOM 72 O ASP A 6 -1.034 19.641 9.774 1.00 0.00 O ATOM 73 CB ASP A 6 0.868 21.484 7.603 1.00 0.00 C ATOM 74 CG ASP A 6 -0.166 22.212 6.740 1.00 0.00 C ATOM 75 OD1 ASP A 6 -0.420 23.399 7.039 1.00 0.00 O ATOM 76 OD2 ASP A 6 -0.679 21.565 5.802 1.00 0.00 O ATOM 0 H ASP A 6 2.529 21.340 9.605 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.313 22.042 9.312 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.819 22.011 7.526 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.023 20.486 7.193 1.00 0.00 H new ATOM 80 N LEU A 7 1.013 18.999 9.058 1.00 0.00 N ATOM 81 CA LEU A 7 0.759 17.581 9.255 1.00 0.00 C ATOM 82 C LEU A 7 -0.285 17.110 8.240 1.00 0.00 C ATOM 83 O LEU A 7 -0.781 15.988 8.330 1.00 0.00 O ATOM 84 CB LEU A 7 0.374 17.302 10.709 1.00 0.00 C ATOM 85 CG LEU A 7 1.302 16.361 11.479 1.00 0.00 C ATOM 86 CD1 LEU A 7 1.544 16.872 12.901 1.00 0.00 C ATOM 87 CD2 LEU A 7 0.763 14.930 11.469 1.00 0.00 C ATOM 0 H LEU A 7 1.940 19.220 8.695 1.00 0.00 H new ATOM 0 HA LEU A 7 1.665 17.002 9.074 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.330 18.252 11.241 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.631 16.881 10.724 1.00 0.00 H new ATOM 0 HG LEU A 7 2.268 16.345 10.974 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.207 16.185 13.427 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.004 17.859 12.859 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.594 16.936 13.431 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.442 14.282 12.023 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.222 14.909 11.936 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.684 14.578 10.440 1.00 0.00 H new ATOM 98 N THR A 8 -0.588 17.991 7.298 1.00 0.00 N ATOM 99 CA THR A 8 -1.565 17.678 6.268 1.00 0.00 C ATOM 100 C THR A 8 -0.865 17.153 5.013 1.00 0.00 C ATOM 101 O THR A 8 -1.255 16.121 4.467 1.00 0.00 O ATOM 102 CB THR A 8 -2.403 18.934 6.016 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.768 19.376 7.320 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.739 18.619 5.340 1.00 0.00 C ATOM 0 H THR A 8 -0.175 18.921 7.226 1.00 0.00 H new ATOM 0 HA THR A 8 -2.236 16.880 6.586 1.00 0.00 H new ATOM 0 HB THR A 8 -1.838 19.630 5.396 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.312 20.188 7.250 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.295 19.544 5.184 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.556 18.139 4.379 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.319 17.950 5.975 1.00 0.00 H new HETATM 112 N DPN A 9 0.155 17.885 4.591 1.00 0.00 N HETATM 113 CA DPN A 9 0.912 17.505 3.410 1.00 0.00 C HETATM 114 C DPN A 9 1.541 16.121 3.584 1.00 0.00 C HETATM 115 O DPN A 9 1.918 15.480 2.605 1.00 0.00 O HETATM 116 CB DPN A 9 -0.068 17.472 2.235 1.00 0.00 C HETATM 117 CG DPN A 9 0.076 18.654 1.273 1.00 0.00 C HETATM 118 CD1 DPN A 9 -0.356 19.890 1.645 1.00 0.00 C HETATM 119 CD2 DPN A 9 0.637 18.470 0.049 1.00 0.00 C HETATM 120 CE1 DPN A 9 -0.222 20.987 0.752 1.00 0.00 C HETATM 121 CE2 DPN A 9 0.770 19.566 -0.844 1.00 0.00 C HETATM 122 CZ DPN A 9 0.338 20.800 -0.474 1.00 0.00 C HETATM 0 HZ DPN A 9 0.440 21.641 -1.160 1.00 0.00 H new HETATM 0 HE2 DPN A 9 1.219 19.417 -1.826 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -0.567 21.977 1.049 1.00 0.00 H new HETATM 0 HD2 DPN A 9 0.985 17.481 -0.247 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -0.804 20.038 2.627 1.00 0.00 H new HETATM 0 HB3 DPN A 9 0.077 16.545 1.680 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -1.086 17.455 2.624 1.00 0.00 H new HETATM 0 HA DPN A 9 1.718 18.219 3.240 1.00 0.00 H new ATOM 132 N HIS A 10 1.633 15.701 4.837 1.00 0.00 N ATOM 133 CA HIS A 10 2.210 14.406 5.152 1.00 0.00 C ATOM 134 C HIS A 10 1.093 13.372 5.308 1.00 0.00 C ATOM 135 O HIS A 10 1.332 12.262 5.783 1.00 0.00 O ATOM 136 CB HIS A 10 3.109 14.497 6.386 1.00 0.00 C ATOM 137 CG HIS A 10 4.586 14.413 6.078 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.192 13.253 5.628 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.568 15.355 6.158 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.482 13.498 5.450 1.00 0.00 C ATOM 141 NE2 HIS A 10 6.713 14.801 5.779 1.00 0.00 N ATOM 0 H HIS A 10 1.317 16.235 5.646 1.00 0.00 H new ATOM 0 HA HIS A 10 2.850 14.080 4.332 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.908 15.437 6.900 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.846 13.694 7.075 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.437 16.379 6.476 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.221 12.790 5.105 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.617 15.272 5.740 1.00 0.00 H new ATOM 149 N LEU A 11 -0.101 13.772 4.899 1.00 0.00 N ATOM 150 CA LEU A 11 -1.255 12.893 4.987 1.00 0.00 C ATOM 151 C LEU A 11 -1.710 12.513 3.576 1.00 0.00 C ATOM 152 O LEU A 11 -2.490 11.577 3.402 1.00 0.00 O ATOM 153 CB LEU A 11 -2.355 13.536 5.835 1.00 0.00 C ATOM 154 CG LEU A 11 -3.605 13.991 5.080 1.00 0.00 C ATOM 155 CD1 LEU A 11 -4.441 12.791 4.629 1.00 0.00 C ATOM 156 CD2 LEU A 11 -4.422 14.979 5.915 1.00 0.00 C ATOM 0 H LEU A 11 -0.295 14.693 4.506 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.990 11.967 5.498 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.658 12.824 6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.932 14.399 6.350 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.287 14.518 4.180 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.324 13.143 4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.845 12.160 3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.750 12.215 5.501 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.305 15.286 5.354 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.731 14.501 6.845 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.813 15.854 6.141 1.00 0.00 H new ATOM 167 N LEU A 12 -1.203 13.257 2.605 1.00 0.00 N ATOM 168 CA LEU A 12 -1.547 13.010 1.215 1.00 0.00 C ATOM 169 C LEU A 12 -0.470 12.133 0.576 1.00 0.00 C ATOM 170 O LEU A 12 0.128 12.511 -0.430 1.00 0.00 O ATOM 171 CB LEU A 12 -1.782 14.331 0.478 1.00 0.00 C ATOM 172 CG LEU A 12 -2.852 15.249 1.071 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.924 16.572 0.307 1.00 0.00 C ATOM 174 CD2 LEU A 12 -4.210 14.545 1.127 1.00 0.00 C ATOM 0 H LEU A 12 -0.556 14.032 2.753 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.487 12.462 1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.840 14.878 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.056 14.105 -0.553 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.569 15.484 2.097 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.693 17.206 0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.960 17.078 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.171 16.377 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.952 15.220 1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.514 14.260 0.120 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.132 13.653 1.749 1.00 0.00 H new ATOM 185 N ARG A 13 -0.255 10.976 1.185 1.00 0.00 N ATOM 186 CA ARG A 13 0.739 10.041 0.688 1.00 0.00 C ATOM 187 C ARG A 13 1.064 8.994 1.756 1.00 0.00 C ATOM 188 O ARG A 13 1.422 7.862 1.431 1.00 0.00 O ATOM 189 CB ARG A 13 2.026 10.767 0.288 1.00 0.00 C ATOM 190 CG ARG A 13 2.395 11.836 1.317 1.00 0.00 C ATOM 191 CD ARG A 13 3.878 12.200 1.224 1.00 0.00 C ATOM 192 NE ARG A 13 4.028 13.603 0.781 1.00 0.00 N ATOM 193 CZ ARG A 13 5.167 14.304 0.878 1.00 0.00 C ATOM 194 NH1 ARG A 13 6.260 13.735 1.404 1.00 0.00 N ATOM 195 NH2 ARG A 13 5.211 15.573 0.452 1.00 0.00 N ATOM 0 H ARG A 13 -0.753 10.665 2.019 1.00 0.00 H new ATOM 0 HA ARG A 13 0.322 9.551 -0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.840 10.048 0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.898 11.229 -0.691 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.788 12.727 1.155 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.168 11.474 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.356 12.063 2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.381 11.533 0.524 1.00 0.00 H new ATOM 0 HE ARG A 13 3.214 14.066 0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.225 12.769 1.730 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.127 14.268 1.478 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.378 16.006 0.054 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.078 16.106 0.526 1.00 0.00 H new ATOM 206 N GLU A 14 0.926 9.408 3.006 1.00 0.00 N ATOM 207 CA GLU A 14 1.201 8.520 4.124 1.00 0.00 C ATOM 208 C GLU A 14 -0.011 7.626 4.400 1.00 0.00 C ATOM 209 O GLU A 14 0.135 6.419 4.585 1.00 0.00 O ATOM 210 CB GLU A 14 1.593 9.313 5.371 1.00 0.00 C ATOM 211 CG GLU A 14 3.006 9.886 5.234 1.00 0.00 C ATOM 212 CD GLU A 14 4.035 8.974 5.903 1.00 0.00 C ATOM 213 OE1 GLU A 14 3.703 8.441 6.985 1.00 0.00 O ATOM 214 OE2 GLU A 14 5.130 8.830 5.318 1.00 0.00 O ATOM 0 H GLU A 14 0.627 10.347 3.271 1.00 0.00 H new ATOM 0 HA GLU A 14 2.046 7.884 3.859 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.882 10.124 5.530 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.542 8.668 6.248 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.253 10.006 4.179 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.046 10.877 5.685 1.00 0.00 H new ATOM 219 N VAL A 15 -1.176 8.254 4.420 1.00 0.00 N ATOM 220 CA VAL A 15 -2.412 7.530 4.670 1.00 0.00 C ATOM 221 C VAL A 15 -2.748 6.667 3.454 1.00 0.00 C ATOM 222 O VAL A 15 -2.860 5.447 3.565 1.00 0.00 O ATOM 223 CB VAL A 15 -3.528 8.512 5.035 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.883 7.804 5.091 1.00 0.00 C ATOM 225 CG2 VAL A 15 -3.225 9.220 6.357 1.00 0.00 C ATOM 0 H VAL A 15 -1.292 9.256 4.267 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.297 6.859 5.521 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.577 9.270 4.253 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.659 8.524 5.352 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.106 7.367 4.117 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.851 7.016 5.843 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.034 9.912 6.593 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.136 8.481 7.153 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.289 9.772 6.268 1.00 0.00 H new ATOM 235 N LEU A 16 -2.900 7.334 2.319 1.00 0.00 N ATOM 236 CA LEU A 16 -3.221 6.642 1.082 1.00 0.00 C ATOM 237 C LEU A 16 -2.337 5.402 0.950 1.00 0.00 C ATOM 238 O LEU A 16 -2.776 4.372 0.441 1.00 0.00 O ATOM 239 CB LEU A 16 -3.121 7.598 -0.108 1.00 0.00 C ATOM 240 CG LEU A 16 -3.972 8.867 -0.025 1.00 0.00 C ATOM 241 CD1 LEU A 16 -3.134 10.062 0.434 1.00 0.00 C ATOM 242 CD2 LEU A 16 -4.681 9.140 -1.353 1.00 0.00 C ATOM 0 H LEU A 16 -2.807 8.346 2.230 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.254 6.296 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.078 7.891 -0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.403 7.054 -1.010 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.746 8.710 0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.764 10.950 0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.717 9.857 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.323 10.232 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.279 10.047 -1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.940 9.268 -2.142 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.330 8.300 -1.598 1.00 0.00 H new ATOM 253 N GLU A 17 -1.106 5.540 1.420 1.00 0.00 N ATOM 254 CA GLU A 17 -0.155 4.443 1.363 1.00 0.00 C ATOM 255 C GLU A 17 -0.830 3.132 1.771 1.00 0.00 C ATOM 256 O GLU A 17 -0.843 2.171 1.004 1.00 0.00 O ATOM 257 CB GLU A 17 1.066 4.728 2.241 1.00 0.00 C ATOM 258 CG GLU A 17 2.363 4.579 1.443 1.00 0.00 C ATOM 259 CD GLU A 17 3.430 3.849 2.261 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.454 2.602 2.178 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.197 4.556 2.950 1.00 0.00 O ATOM 0 H GLU A 17 -0.745 6.395 1.842 1.00 0.00 H new ATOM 0 HA GLU A 17 0.193 4.344 0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.999 5.737 2.647 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.076 4.043 3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.167 4.029 0.522 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.731 5.563 1.154 1.00 0.00 H new HETATM 266 N NLE A 18 -1.376 3.136 2.978 1.00 0.00 N HETATM 267 CA NLE A 18 -2.052 1.960 3.498 1.00 0.00 C HETATM 268 C NLE A 18 -3.519 1.937 3.068 1.00 0.00 C HETATM 269 O NLE A 18 -4.092 2.977 2.747 1.00 0.00 O HETATM 270 CB NLE A 18 -1.961 1.946 5.034 1.00 0.00 C HETATM 271 CG NLE A 18 -2.885 3.034 5.610 1.00 0.00 C HETATM 272 CD NLE A 18 -2.086 3.918 6.583 1.00 0.00 C HETATM 273 CE NLE A 18 -1.802 3.129 7.874 1.00 0.00 C HETATM 0 HG3 NLE A 18 -3.297 3.641 4.804 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -3.728 2.575 6.126 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -2.745 2.838 8.337 1.00 0.00 H new HETATM 0 HE2 NLE A 18 -1.224 2.236 7.635 1.00 0.00 H new HETATM 0 HE1 NLE A 18 -1.236 3.754 8.565 1.00 0.00 H new HETATM 0 HD3 NLE A 18 -1.149 4.231 6.122 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -2.647 4.824 6.813 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -2.250 0.967 5.418 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -0.933 2.122 5.350 1.00 0.00 H new HETATM 0 HA NLE A 18 -1.562 1.075 3.093 1.00 0.00 H new ATOM 285 N ALA A 19 -4.087 0.739 3.074 1.00 0.00 N ATOM 286 CA ALA A 19 -5.477 0.567 2.689 1.00 0.00 C ATOM 287 C ALA A 19 -5.571 0.472 1.165 1.00 0.00 C ATOM 288 O ALA A 19 -6.644 0.218 0.620 1.00 0.00 O ATOM 289 CB ALA A 19 -6.309 1.720 3.253 1.00 0.00 C ATOM 0 H ALA A 19 -3.609 -0.122 3.340 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.878 -0.358 3.103 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.352 1.591 2.964 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.232 1.727 4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.937 2.665 2.857 1.00 0.00 H new ATOM 295 N ARG A 20 -4.433 0.678 0.519 1.00 0.00 N ATOM 296 CA ARG A 20 -4.373 0.618 -0.931 1.00 0.00 C ATOM 297 C ARG A 20 -3.149 -0.182 -1.380 1.00 0.00 C ATOM 298 O ARG A 20 -2.619 0.042 -2.468 1.00 0.00 O ATOM 299 CB ARG A 20 -4.307 2.021 -1.538 1.00 0.00 C ATOM 300 CG ARG A 20 -5.375 2.932 -0.931 1.00 0.00 C ATOM 301 CD ARG A 20 -6.678 2.859 -1.729 1.00 0.00 C ATOM 302 NE ARG A 20 -6.420 3.186 -3.149 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.365 3.207 -4.099 1.00 0.00 C ATOM 304 NH1 ARG A 20 -8.636 2.919 -3.786 1.00 0.00 N ATOM 305 NH2 ARG A 20 -7.040 3.515 -5.361 1.00 0.00 N ATOM 0 H ARG A 20 -3.544 0.887 0.974 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.281 0.125 -1.280 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.319 2.449 -1.367 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.446 1.961 -2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.561 2.641 0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.013 3.960 -0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.108 1.860 -1.649 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.408 3.554 -1.314 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.463 3.409 -3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.884 2.684 -2.825 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.355 2.935 -4.509 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.073 3.734 -5.600 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.760 3.531 -6.084 1.00 0.00 H new ATOM 316 N ALA A 21 -2.733 -1.099 -0.519 1.00 0.00 N ATOM 317 CA ALA A 21 -1.580 -1.934 -0.813 1.00 0.00 C ATOM 318 C ALA A 21 -1.447 -3.010 0.267 1.00 0.00 C ATOM 319 O ALA A 21 -1.148 -4.165 -0.035 1.00 0.00 O ATOM 320 CB ALA A 21 -0.329 -1.059 -0.920 1.00 0.00 C ATOM 0 H ALA A 21 -3.174 -1.282 0.382 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.707 -2.440 -1.770 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.535 -1.685 -1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.462 -0.330 -1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.168 -0.537 0.024 1.00 0.00 H new ATOM 326 N GLU A 22 -1.674 -2.594 1.504 1.00 0.00 N ATOM 327 CA GLU A 22 -1.583 -3.507 2.630 1.00 0.00 C ATOM 328 C GLU A 22 -2.793 -4.443 2.653 1.00 0.00 C ATOM 329 O GLU A 22 -2.881 -5.330 3.502 1.00 0.00 O ATOM 330 CB GLU A 22 -1.458 -2.742 3.949 1.00 0.00 C ATOM 331 CG GLU A 22 -1.672 -3.671 5.145 1.00 0.00 C ATOM 332 CD GLU A 22 -1.217 -3.005 6.446 1.00 0.00 C ATOM 333 OE1 GLU A 22 -1.945 -2.099 6.903 1.00 0.00 O ATOM 334 OE2 GLU A 22 -0.151 -3.418 6.951 1.00 0.00 O ATOM 0 H GLU A 22 -1.921 -1.636 1.751 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.683 -4.110 2.511 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.472 -2.281 4.014 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.190 -1.935 3.976 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.726 -3.938 5.218 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.118 -4.598 4.994 1.00 0.00 H new ATOM 339 N GLN A 23 -3.696 -4.215 1.711 1.00 0.00 N ATOM 340 CA GLN A 23 -4.897 -5.026 1.613 1.00 0.00 C ATOM 341 C GLN A 23 -4.970 -5.703 0.242 1.00 0.00 C ATOM 342 O GLN A 23 -6.054 -5.876 -0.312 1.00 0.00 O ATOM 343 CB GLN A 23 -6.149 -4.188 1.876 1.00 0.00 C ATOM 344 CG GLN A 23 -6.106 -2.876 1.092 1.00 0.00 C ATOM 345 CD GLN A 23 -6.232 -3.131 -0.411 1.00 0.00 C ATOM 346 OE1 GLN A 23 -5.274 -2.563 -1.138 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -7.138 -3.799 -0.880 1.00 0.00 N flip ATOM 0 H GLN A 23 -3.620 -3.480 1.008 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.851 -5.801 2.378 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.036 -4.755 1.594 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.232 -3.976 2.942 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.914 -2.224 1.423 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.171 -2.355 1.299 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.842 -4.207 -0.265 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.192 -3.950 -1.887 1.00 0.00 H new ATOM 354 N LEU A 24 -3.801 -6.067 -0.265 1.00 0.00 N ATOM 355 CA LEU A 24 -3.718 -6.720 -1.561 1.00 0.00 C ATOM 356 C LEU A 24 -2.272 -7.144 -1.821 1.00 0.00 C ATOM 357 O LEU A 24 -1.807 -7.110 -2.961 1.00 0.00 O ATOM 358 CB LEU A 24 -4.303 -5.823 -2.652 1.00 0.00 C ATOM 359 CG LEU A 24 -3.291 -5.030 -3.482 1.00 0.00 C ATOM 360 CD1 LEU A 24 -2.999 -5.735 -4.809 1.00 0.00 C ATOM 361 CD2 LEU A 24 -3.762 -3.589 -3.691 1.00 0.00 C ATOM 0 H LEU A 24 -2.904 -5.922 0.198 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.323 -7.627 -1.570 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.891 -6.443 -3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.992 -5.119 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.354 -4.985 -2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.277 -5.151 -5.380 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.590 -6.726 -4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.922 -5.831 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.025 -3.048 -4.284 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.718 -3.591 -4.215 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.879 -3.101 -2.724 1.00 0.00 H new ATOM 372 N ALA A 25 -1.599 -7.532 -0.749 1.00 0.00 N ATOM 373 CA ALA A 25 -0.214 -7.961 -0.847 1.00 0.00 C ATOM 374 C ALA A 25 0.159 -8.759 0.404 1.00 0.00 C ATOM 375 O ALA A 25 1.319 -8.772 0.813 1.00 0.00 O ATOM 376 CB ALA A 25 0.685 -6.740 -1.052 1.00 0.00 C ATOM 0 H ALA A 25 -1.987 -7.559 0.194 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.075 -8.616 -1.707 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.724 -7.061 -1.126 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.398 -6.227 -1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.574 -6.061 -0.207 1.00 0.00 H new ATOM 382 N GLN A 26 -0.846 -9.404 0.977 1.00 0.00 N ATOM 383 CA GLN A 26 -0.638 -10.201 2.174 1.00 0.00 C ATOM 384 C GLN A 26 -1.181 -11.617 1.969 1.00 0.00 C ATOM 385 O GLN A 26 -0.469 -12.597 2.189 1.00 0.00 O ATOM 386 CB GLN A 26 -1.281 -9.538 3.393 1.00 0.00 C ATOM 387 CG GLN A 26 -0.231 -8.830 4.250 1.00 0.00 C ATOM 388 CD GLN A 26 0.066 -7.430 3.706 1.00 0.00 C ATOM 389 OE1 GLN A 26 0.098 -7.195 2.510 1.00 0.00 O ATOM 390 NE2 GLN A 26 0.283 -6.518 4.650 1.00 0.00 N ATOM 0 H GLN A 26 -1.807 -9.391 0.635 1.00 0.00 H new ATOM 0 HA GLN A 26 0.434 -10.267 2.362 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.033 -8.820 3.066 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.796 -10.290 3.991 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.584 -8.757 5.279 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.686 -9.419 4.269 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.241 -6.783 5.634 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.491 -5.554 4.390 1.00 0.00 H new ATOM 397 N GLN A 27 -2.435 -11.681 1.549 1.00 0.00 N ATOM 398 CA GLN A 27 -3.082 -12.961 1.312 1.00 0.00 C ATOM 399 C GLN A 27 -2.498 -13.627 0.064 1.00 0.00 C ATOM 400 O GLN A 27 -2.350 -14.847 0.019 1.00 0.00 O ATOM 401 CB GLN A 27 -4.597 -12.795 1.187 1.00 0.00 C ATOM 402 CG GLN A 27 -5.333 -13.935 1.893 1.00 0.00 C ATOM 403 CD GLN A 27 -6.262 -13.397 2.983 1.00 0.00 C ATOM 404 OE1 GLN A 27 -6.998 -12.442 2.793 1.00 0.00 O ATOM 405 NE2 GLN A 27 -6.187 -14.060 4.133 1.00 0.00 N ATOM 0 H GLN A 27 -3.022 -10.867 1.366 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.891 -13.607 2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.899 -11.840 1.618 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.878 -12.772 0.134 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.912 -14.504 1.166 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.610 -14.622 2.333 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.550 -14.851 4.225 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.767 -13.778 4.923 1.00 0.00 H new ATOM 412 N GLU A 28 -2.182 -12.796 -0.918 1.00 0.00 N ATOM 413 CA GLU A 28 -1.617 -13.289 -2.163 1.00 0.00 C ATOM 414 C GLU A 28 -0.124 -13.576 -1.992 1.00 0.00 C ATOM 415 O GLU A 28 0.426 -14.443 -2.668 1.00 0.00 O ATOM 416 CB GLU A 28 -1.857 -12.299 -3.304 1.00 0.00 C ATOM 417 CG GLU A 28 -2.945 -12.809 -4.252 1.00 0.00 C ATOM 418 CD GLU A 28 -2.794 -14.311 -4.503 1.00 0.00 C ATOM 419 OE1 GLU A 28 -3.310 -14.827 -5.505 1.00 0.00 O ATOM 0 H GLU A 28 -2.306 -11.784 -0.877 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.119 -14.221 -2.423 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.150 -11.332 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.931 -12.144 -3.857 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.928 -12.605 -3.827 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.889 -12.271 -5.198 1.00 0.00 H new ATOM 426 N HIS A 29 0.489 -12.831 -1.084 1.00 0.00 N ATOM 427 CA HIS A 29 1.908 -12.995 -0.815 1.00 0.00 C ATOM 428 C HIS A 29 2.140 -14.310 -0.071 1.00 0.00 C ATOM 429 O HIS A 29 3.099 -15.028 -0.354 1.00 0.00 O ATOM 430 CB HIS A 29 2.462 -11.783 -0.065 1.00 0.00 C ATOM 431 CG HIS A 29 2.876 -10.640 -0.962 1.00 0.00 C ATOM 432 ND1 HIS A 29 1.988 -9.982 -1.795 1.00 0.00 N ATOM 433 CD2 HIS A 29 4.090 -10.048 -1.149 1.00 0.00 C ATOM 434 CE1 HIS A 29 2.649 -9.038 -2.448 1.00 0.00 C ATOM 435 NE2 HIS A 29 3.952 -9.080 -2.047 1.00 0.00 N ATOM 0 H HIS A 29 0.029 -12.112 -0.525 1.00 0.00 H new ATOM 0 HA HIS A 29 2.457 -13.049 -1.755 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.707 -11.426 0.635 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.322 -12.097 0.526 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.009 -10.321 -0.651 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.230 -8.355 -3.171 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.697 -8.469 -2.382 1.00 0.00 H new ATOM 443 N SER A 30 1.248 -14.588 0.868 1.00 0.00 N ATOM 444 CA SER A 30 1.343 -15.806 1.656 1.00 0.00 C ATOM 445 C SER A 30 0.901 -17.007 0.819 1.00 0.00 C ATOM 446 O SER A 30 0.929 -18.142 1.292 1.00 0.00 O ATOM 447 CB SER A 30 0.500 -15.706 2.928 1.00 0.00 C ATOM 448 OG SER A 30 0.428 -16.949 3.620 1.00 0.00 O ATOM 0 H SER A 30 0.455 -13.990 1.101 1.00 0.00 H new ATOM 0 HA SER A 30 2.383 -15.941 1.952 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.926 -14.949 3.586 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.506 -15.375 2.671 1.00 0.00 H new ATOM 0 HG SER A 30 0.811 -17.657 3.061 1.00 0.00 H new ATOM 453 N LYS A 31 0.502 -16.716 -0.412 1.00 0.00 N ATOM 454 CA LYS A 31 0.054 -17.759 -1.319 1.00 0.00 C ATOM 455 C LYS A 31 1.253 -18.302 -2.098 1.00 0.00 C ATOM 456 O LYS A 31 1.327 -19.497 -2.378 1.00 0.00 O ATOM 457 CB LYS A 31 -1.077 -17.243 -2.211 1.00 0.00 C ATOM 458 CG LYS A 31 -1.268 -18.146 -3.432 1.00 0.00 C ATOM 459 CD LYS A 31 -0.728 -17.478 -4.699 1.00 0.00 C ATOM 460 CE LYS A 31 -1.331 -16.083 -4.882 1.00 0.00 C ATOM 461 NZ LYS A 31 -2.698 -16.032 -4.316 1.00 0.00 N ATOM 0 H LYS A 31 0.480 -15.773 -0.801 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.367 -18.595 -0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.004 -17.198 -1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.853 -16.227 -2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.756 -19.095 -3.271 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.327 -18.372 -3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.358 -17.404 -4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.960 -18.095 -5.567 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.700 -15.341 -4.393 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.360 -15.829 -5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.321 -15.504 -4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.062 -16.999 -4.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.673 -15.557 -3.391 1.00 0.00 H new ATOM 473 N ARG A 32 2.164 -17.397 -2.425 1.00 0.00 N ATOM 474 CA ARG A 32 3.357 -17.770 -3.167 1.00 0.00 C ATOM 475 C ARG A 32 4.412 -18.343 -2.219 1.00 0.00 C ATOM 476 O ARG A 32 5.176 -19.229 -2.598 1.00 0.00 O ATOM 477 CB ARG A 32 3.945 -16.566 -3.906 1.00 0.00 C ATOM 478 CG ARG A 32 4.113 -15.373 -2.964 1.00 0.00 C ATOM 479 CD ARG A 32 5.099 -14.355 -3.540 1.00 0.00 C ATOM 480 NE ARG A 32 6.111 -13.997 -2.520 1.00 0.00 N ATOM 481 CZ ARG A 32 6.915 -12.928 -2.602 1.00 0.00 C ATOM 482 NH1 ARG A 32 6.833 -12.107 -3.658 1.00 0.00 N ATOM 483 NH2 ARG A 32 7.803 -12.682 -1.630 1.00 0.00 N ATOM 0 H ARG A 32 2.100 -16.407 -2.190 1.00 0.00 H new ATOM 0 HA ARG A 32 3.071 -18.526 -3.898 1.00 0.00 H new ATOM 0 HB2 ARG A 32 4.911 -16.834 -4.335 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.294 -16.290 -4.735 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.147 -14.896 -2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.467 -15.719 -1.993 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.589 -14.769 -4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.565 -13.462 -3.863 1.00 0.00 H new ATOM 0 HE ARG A 32 6.202 -14.602 -1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.159 -12.296 -4.400 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.445 -11.293 -3.720 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.867 -13.308 -0.827 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.415 -11.868 -1.692 1.00 0.00 H new ATOM 494 N LYS A 33 4.422 -17.813 -1.005 1.00 0.00 N ATOM 495 CA LYS A 33 5.371 -18.261 -0.001 1.00 0.00 C ATOM 496 C LYS A 33 6.768 -18.334 -0.621 1.00 0.00 C ATOM 497 O LYS A 33 7.439 -19.360 -0.529 1.00 0.00 O ATOM 498 CB LYS A 33 4.908 -19.578 0.626 1.00 0.00 C ATOM 499 CG LYS A 33 3.616 -19.382 1.421 1.00 0.00 C ATOM 500 CD LYS A 33 2.632 -20.524 1.159 1.00 0.00 C ATOM 501 CE LYS A 33 3.041 -21.786 1.920 1.00 0.00 C ATOM 502 NZ LYS A 33 2.316 -22.965 1.398 1.00 0.00 N ATOM 0 H LYS A 33 3.788 -17.077 -0.694 1.00 0.00 H new ATOM 0 HA LYS A 33 5.422 -17.545 0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.749 -20.321 -0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.687 -19.967 1.282 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.844 -19.331 2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.157 -18.432 1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.630 -20.221 1.462 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.592 -20.736 0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.116 -21.942 1.826 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.829 -21.662 2.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.606 -23.813 1.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.292 -22.821 1.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.539 -23.092 0.390 1.00 0.00 H new ATOM 512 N LEU A 34 7.164 -17.230 -1.240 1.00 0.00 N ATOM 513 CA LEU A 34 8.468 -17.157 -1.876 1.00 0.00 C ATOM 514 C LEU A 34 9.534 -16.890 -0.812 1.00 0.00 C ATOM 515 O LEU A 34 10.421 -17.714 -0.597 1.00 0.00 O ATOM 516 CB LEU A 34 8.455 -16.126 -3.006 1.00 0.00 C ATOM 517 CG LEU A 34 9.188 -16.526 -4.288 1.00 0.00 C ATOM 518 CD1 LEU A 34 8.467 -15.986 -5.524 1.00 0.00 C ATOM 519 CD2 LEU A 34 10.653 -16.088 -4.242 1.00 0.00 C ATOM 0 H LEU A 34 6.605 -16.380 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 34 8.717 -18.108 -2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.418 -15.906 -3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.896 -15.202 -2.633 1.00 0.00 H new ATOM 0 HG LEU A 34 9.179 -17.614 -4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.009 -16.285 -6.421 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.455 -16.390 -5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.422 -14.898 -5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 34 11.151 -16.385 -5.165 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.706 -15.005 -4.133 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.148 -16.562 -3.395 1.00 0.00 H new HETATM 530 N NLE A 35 9.413 -15.733 -0.176 1.00 0.00 N HETATM 531 CA NLE A 35 10.357 -15.348 0.860 1.00 0.00 C HETATM 532 C NLE A 35 9.659 -15.212 2.214 1.00 0.00 C HETATM 533 O NLE A 35 10.011 -14.348 3.015 1.00 0.00 O HETATM 534 CB NLE A 35 11.022 -14.012 0.484 1.00 0.00 C HETATM 535 CG NLE A 35 12.279 -14.288 -0.362 1.00 0.00 C HETATM 536 CD NLE A 35 13.436 -13.409 0.141 1.00 0.00 C HETATM 537 CE NLE A 35 14.709 -13.731 -0.661 1.00 0.00 C HETATM 0 HG3 NLE A 35 12.552 -15.341 -0.295 1.00 0.00 H new HETATM 0 HG2 NLE A 35 12.078 -14.077 -1.412 1.00 0.00 H new HETATM 0 HE3 NLE A 35 14.966 -14.782 -0.528 1.00 0.00 H new HETATM 0 HE2 NLE A 35 14.533 -13.531 -1.718 1.00 0.00 H new HETATM 0 HE1 NLE A 35 15.530 -13.109 -0.306 1.00 0.00 H new HETATM 0 HD3 NLE A 35 13.181 -12.355 0.031 1.00 0.00 H new HETATM 0 HD2 NLE A 35 13.607 -13.587 1.203 1.00 0.00 H new HETATM 0 HB3 NLE A 35 10.323 -13.390 -0.075 1.00 0.00 H new HETATM 0 HB2 NLE A 35 11.290 -13.460 1.385 1.00 0.00 H new HETATM 0 HA NLE A 35 11.115 -16.127 0.941 1.00 0.00 H new ATOM 549 N GLU A 36 8.680 -16.079 2.430 1.00 0.00 N ATOM 550 CA GLU A 36 7.929 -16.067 3.674 1.00 0.00 C ATOM 551 C GLU A 36 8.787 -16.612 4.817 1.00 0.00 C ATOM 552 O GLU A 36 10.001 -16.416 4.834 1.00 0.00 O ATOM 553 CB GLU A 36 6.628 -16.860 3.537 1.00 0.00 C ATOM 554 CG GLU A 36 5.508 -16.225 4.364 1.00 0.00 C ATOM 555 CD GLU A 36 4.211 -16.140 3.557 1.00 0.00 C ATOM 556 OE1 GLU A 36 3.829 -17.184 2.986 1.00 0.00 O ATOM 557 OE2 GLU A 36 3.632 -15.033 3.530 1.00 0.00 O ATOM 0 H GLU A 36 8.390 -16.795 1.764 1.00 0.00 H new ATOM 0 HA GLU A 36 7.663 -15.036 3.906 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.332 -16.901 2.489 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.788 -17.887 3.864 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.341 -16.812 5.267 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.808 -15.227 4.683 1.00 0.00 H new ATOM 562 N ILE A 37 8.121 -17.284 5.744 1.00 0.00 N ATOM 563 CA ILE A 37 8.808 -17.859 6.889 1.00 0.00 C ATOM 564 C ILE A 37 10.045 -18.619 6.407 1.00 0.00 C ATOM 565 O ILE A 37 10.032 -19.215 5.331 1.00 0.00 O ATOM 566 CB ILE A 37 7.846 -18.713 7.718 1.00 0.00 C ATOM 567 CG1 ILE A 37 8.530 -19.241 8.981 1.00 0.00 C ATOM 568 CG2 ILE A 37 7.249 -19.842 6.874 1.00 0.00 C ATOM 569 CD1 ILE A 37 7.812 -18.749 10.239 1.00 0.00 C ATOM 0 H ILE A 37 7.114 -17.443 5.726 1.00 0.00 H new ATOM 0 HA ILE A 37 9.157 -17.072 7.558 1.00 0.00 H new ATOM 0 HB ILE A 37 7.019 -18.080 8.041 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.539 -20.331 8.966 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.570 -18.914 9.000 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.569 -20.434 7.487 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.702 -19.417 6.032 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.050 -20.480 6.501 1.00 0.00 H new ATOM 0 HD11 ILE A 37 8.318 -19.138 11.122 1.00 0.00 H new ATOM 0 HD12 ILE A 37 7.826 -17.659 10.263 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.780 -19.098 10.229 1.00 0.00 H new ATOM 580 N ILE A 38 11.085 -18.573 7.227 1.00 0.00 N ATOM 581 CA ILE A 38 12.328 -19.249 6.898 1.00 0.00 C ATOM 582 C ILE A 38 12.708 -18.934 5.450 1.00 0.00 C ATOM 583 O ILE A 38 13.048 -17.797 5.127 1.00 0.00 O ATOM 584 CB ILE A 38 12.217 -20.747 7.191 1.00 0.00 C ATOM 585 CG1 ILE A 38 11.962 -20.996 8.680 1.00 0.00 C ATOM 586 CG2 ILE A 38 13.451 -21.498 6.688 1.00 0.00 C ATOM 587 CD1 ILE A 38 11.534 -22.444 8.928 1.00 0.00 C ATOM 0 H ILE A 38 11.092 -18.078 8.119 1.00 0.00 H new ATOM 0 HA ILE A 38 13.138 -18.882 7.528 1.00 0.00 H new ATOM 0 HB ILE A 38 11.358 -21.139 6.646 1.00 0.00 H new ATOM 0 HG12 ILE A 38 12.866 -20.778 9.249 1.00 0.00 H new ATOM 0 HG13 ILE A 38 11.188 -20.318 9.039 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.346 -22.560 6.909 1.00 0.00 H new ATOM 0 HG22 ILE A 38 13.547 -21.359 5.611 1.00 0.00 H new ATOM 0 HG23 ILE A 38 14.340 -21.110 7.185 1.00 0.00 H new ATOM 0 HD11 ILE A 38 11.359 -22.594 9.993 1.00 0.00 H new ATOM 0 HD12 ILE A 38 10.617 -22.652 8.377 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.321 -23.119 8.591 1.00 0.00 H new TER 598 ILE A 38