USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, 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 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 Set 1.1: A 27 GLN : amide:sc= -6.44! K(o=-53!,f=-41) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -124:sc= -46.7! (180deg=-41.4!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -130:sc= -1.62 USER MOD Single : A 10 HIS : no HD1:sc= -4.16! C(o=-4.2!,f=-4.8!) USER MOD Single : A 23 GLN : amide:sc= -2.06 X(o=-2.1,f=-2.3!) USER MOD Single : A 26 GLN : amide:sc= -0.521 X(o=-0.52,f=-0.074) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 149:sc= -0.0474 (180deg=-0.432) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -7.747 17.155 21.264 1.00 0.00 N ATOM 2 CA PRO A 1 -8.675 17.383 20.169 1.00 0.00 C ATOM 3 C PRO A 1 -8.371 16.456 18.991 1.00 0.00 C ATOM 4 O PRO A 1 -7.252 15.965 18.855 1.00 0.00 O ATOM 5 CB PRO A 1 -8.519 18.855 19.823 1.00 0.00 C ATOM 6 CG PRO A 1 -7.188 19.284 20.416 1.00 0.00 C ATOM 7 CD PRO A 1 -6.738 18.204 21.386 1.00 0.00 C ATOM 0 H2 PRO A 1 -7.282 16.258 21.127 1.00 0.00 H new ATOM 0 H3 PRO A 1 -8.270 17.090 22.138 1.00 0.00 H new ATOM 0 HA PRO A 1 -9.707 17.157 20.437 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -8.532 19.006 18.744 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -9.338 19.442 20.237 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -6.447 19.423 19.629 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -7.290 20.240 20.930 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.746 17.831 21.132 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -6.684 18.585 22.406 1.00 0.00 H new ATOM 12 N PRO A 2 -9.415 16.239 18.146 1.00 0.00 N ATOM 13 CA PRO A 2 -9.271 15.381 16.983 1.00 0.00 C ATOM 14 C PRO A 2 -8.478 16.082 15.878 1.00 0.00 C ATOM 15 O PRO A 2 -8.245 17.288 15.946 1.00 0.00 O ATOM 16 CB PRO A 2 -10.692 15.039 16.567 1.00 0.00 C ATOM 17 CG PRO A 2 -11.581 16.086 17.221 1.00 0.00 C ATOM 18 CD PRO A 2 -10.755 16.805 18.275 1.00 0.00 C ATOM 0 HA PRO A 2 -8.704 14.475 17.198 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.797 15.060 15.482 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.964 14.036 16.895 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -11.950 16.792 16.477 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -12.454 15.616 17.675 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.748 17.882 18.106 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.159 16.642 19.274 1.00 0.00 H new ATOM 23 N ILE A 3 -8.084 15.296 14.887 1.00 0.00 N ATOM 24 CA ILE A 3 -7.321 15.826 13.770 1.00 0.00 C ATOM 25 C ILE A 3 -7.900 15.284 12.460 1.00 0.00 C ATOM 26 O ILE A 3 -7.195 14.641 11.685 1.00 0.00 O ATOM 27 CB ILE A 3 -5.831 15.533 13.950 1.00 0.00 C ATOM 28 CG1 ILE A 3 -5.252 16.334 15.118 1.00 0.00 C ATOM 29 CG2 ILE A 3 -5.061 15.778 12.651 1.00 0.00 C ATOM 30 CD1 ILE A 3 -4.597 15.409 16.146 1.00 0.00 C ATOM 0 H ILE A 3 -8.279 14.296 14.834 1.00 0.00 H new ATOM 0 HA ILE A 3 -7.406 16.912 13.733 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.719 14.477 14.195 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.517 17.048 14.745 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -6.044 16.912 15.595 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.004 15.562 12.808 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.452 15.128 11.868 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.177 16.819 12.350 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.194 16.004 16.966 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.340 14.713 16.534 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.790 14.851 15.671 1.00 0.00 H new ATOM 41 N SER A 4 -9.178 15.566 12.255 1.00 0.00 N ATOM 42 CA SER A 4 -9.859 15.115 11.054 1.00 0.00 C ATOM 43 C SER A 4 -10.942 16.122 10.657 1.00 0.00 C ATOM 44 O SER A 4 -12.082 15.742 10.396 1.00 0.00 O ATOM 45 CB SER A 4 -10.473 13.729 11.255 1.00 0.00 C ATOM 46 OG SER A 4 -11.155 13.622 12.503 1.00 0.00 O ATOM 0 H SER A 4 -9.759 16.101 12.900 1.00 0.00 H new ATOM 0 HA SER A 4 -9.125 15.044 10.252 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.169 13.520 10.443 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.688 12.974 11.205 1.00 0.00 H new ATOM 0 HG SER A 4 -11.534 12.723 12.592 1.00 0.00 H new ATOM 51 N LEU A 5 -10.546 17.386 10.625 1.00 0.00 N ATOM 52 CA LEU A 5 -11.468 18.450 10.264 1.00 0.00 C ATOM 53 C LEU A 5 -10.731 19.493 9.421 1.00 0.00 C ATOM 54 O LEU A 5 -11.213 19.894 8.363 1.00 0.00 O ATOM 55 CB LEU A 5 -12.134 19.028 11.514 1.00 0.00 C ATOM 56 CG LEU A 5 -12.929 18.039 12.368 1.00 0.00 C ATOM 57 CD1 LEU A 5 -12.941 18.468 13.837 1.00 0.00 C ATOM 58 CD2 LEU A 5 -14.343 17.849 11.815 1.00 0.00 C ATOM 0 H LEU A 5 -9.599 17.697 10.843 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.280 18.060 9.650 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.362 19.477 12.138 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.803 19.832 11.206 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.432 17.070 12.320 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -13.513 17.748 14.422 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.918 18.510 14.212 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.400 19.453 13.925 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.886 17.141 12.441 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.865 18.806 11.813 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.287 17.464 10.797 1.00 0.00 H new ATOM 69 N ASP A 6 -9.575 19.904 9.924 1.00 0.00 N ATOM 70 CA ASP A 6 -8.768 20.893 9.230 1.00 0.00 C ATOM 71 C ASP A 6 -7.578 20.198 8.564 1.00 0.00 C ATOM 72 O ASP A 6 -7.261 20.473 7.409 1.00 0.00 O ATOM 73 CB ASP A 6 -8.221 21.938 10.205 1.00 0.00 C ATOM 74 CG ASP A 6 -9.058 23.214 10.321 1.00 0.00 C ATOM 75 OD1 ASP A 6 -9.843 23.465 9.382 1.00 0.00 O ATOM 76 OD2 ASP A 6 -8.892 23.909 11.348 1.00 0.00 O ATOM 0 H ASP A 6 -9.179 19.570 10.803 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.399 21.385 8.490 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.139 21.484 11.193 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -7.212 22.210 9.895 1.00 0.00 H new ATOM 80 N LEU A 7 -6.951 19.312 9.324 1.00 0.00 N ATOM 81 CA LEU A 7 -5.804 18.575 8.822 1.00 0.00 C ATOM 82 C LEU A 7 -6.282 17.277 8.168 1.00 0.00 C ATOM 83 O LEU A 7 -5.674 16.224 8.352 1.00 0.00 O ATOM 84 CB LEU A 7 -4.777 18.361 9.935 1.00 0.00 C ATOM 85 CG LEU A 7 -3.980 19.596 10.360 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.332 20.010 11.790 1.00 0.00 C ATOM 87 CD2 LEU A 7 -2.478 19.367 10.183 1.00 0.00 C ATOM 0 H LEU A 7 -7.216 19.088 10.283 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.290 19.149 8.051 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.296 17.969 10.810 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.074 17.594 9.611 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.258 20.423 9.707 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.752 20.890 12.067 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.395 20.243 11.850 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.100 19.193 12.473 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.935 20.260 10.492 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.164 18.521 10.795 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.263 19.156 9.135 1.00 0.00 H new ATOM 98 N THR A 8 -7.368 17.395 7.418 1.00 0.00 N ATOM 99 CA THR A 8 -7.935 16.244 6.735 1.00 0.00 C ATOM 100 C THR A 8 -7.411 16.164 5.300 1.00 0.00 C ATOM 101 O THR A 8 -7.022 15.093 4.836 1.00 0.00 O ATOM 102 CB THR A 8 -9.458 16.346 6.822 1.00 0.00 C ATOM 103 OG1 THR A 8 -9.755 15.980 8.168 1.00 0.00 O ATOM 104 CG2 THR A 8 -10.166 15.281 5.982 1.00 0.00 C ATOM 0 H THR A 8 -7.870 18.270 7.268 1.00 0.00 H new ATOM 0 HA THR A 8 -7.630 15.312 7.211 1.00 0.00 H new ATOM 0 HB THR A 8 -9.774 17.336 6.494 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.460 15.299 8.174 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.245 15.399 6.080 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.882 15.394 4.936 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.876 14.290 6.331 1.00 0.00 H new HETATM 112 N DPN A 9 -7.420 17.311 4.637 1.00 0.00 N HETATM 113 CA DPN A 9 -6.952 17.384 3.263 1.00 0.00 C HETATM 114 C DPN A 9 -5.555 16.773 3.127 1.00 0.00 C HETATM 115 O DPN A 9 -5.213 16.227 2.079 1.00 0.00 O HETATM 116 CB DPN A 9 -7.938 16.591 2.405 1.00 0.00 C HETATM 117 CG DPN A 9 -8.742 17.452 1.427 1.00 0.00 C HETATM 118 CD1 DPN A 9 -8.472 17.400 0.094 1.00 0.00 C HETATM 119 CD2 DPN A 9 -9.728 18.266 1.889 1.00 0.00 C HETATM 120 CE1 DPN A 9 -9.219 18.197 -0.813 1.00 0.00 C HETATM 121 CE2 DPN A 9 -10.475 19.064 0.981 1.00 0.00 C HETATM 122 CZ DPN A 9 -10.204 19.013 -0.349 1.00 0.00 C HETATM 0 HZ DPN A 9 -10.776 19.626 -1.045 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -11.265 19.717 1.352 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -9.003 18.155 -1.881 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -9.946 18.307 2.956 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -7.682 16.747 -0.277 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -7.389 15.836 1.842 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -8.629 16.061 3.060 1.00 0.00 H new HETATM 0 HA DPN A 9 -6.894 18.425 2.945 1.00 0.00 H new HETATM 0 H2 DPN A 9 -8.339 17.680 4.883 1.00 0.00 H new ATOM 132 N HIS A 10 -4.788 16.884 4.201 1.00 0.00 N ATOM 133 CA HIS A 10 -3.437 16.349 4.214 1.00 0.00 C ATOM 134 C HIS A 10 -3.492 14.820 4.229 1.00 0.00 C ATOM 135 O HIS A 10 -2.534 14.157 3.830 1.00 0.00 O ATOM 136 CB HIS A 10 -2.636 16.924 5.384 1.00 0.00 C ATOM 137 CG HIS A 10 -1.206 17.265 5.039 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.869 18.197 4.074 1.00 0.00 N ATOM 139 CD2 HIS A 10 -0.031 16.790 5.543 1.00 0.00 C ATOM 140 CE1 HIS A 10 0.452 18.272 4.007 1.00 0.00 C ATOM 141 NE2 HIS A 10 0.970 17.399 4.917 1.00 0.00 N ATOM 0 H HIS A 10 -5.076 17.336 5.069 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.913 16.651 3.307 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.136 17.822 5.747 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.640 16.204 6.203 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.069 16.045 6.319 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.019 18.912 3.347 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.963 17.240 5.089 1.00 0.00 H new ATOM 149 N LEU A 11 -4.620 14.304 4.692 1.00 0.00 N ATOM 150 CA LEU A 11 -4.812 12.864 4.763 1.00 0.00 C ATOM 151 C LEU A 11 -4.787 12.281 3.349 1.00 0.00 C ATOM 152 O LEU A 11 -4.632 11.073 3.175 1.00 0.00 O ATOM 153 CB LEU A 11 -6.085 12.532 5.544 1.00 0.00 C ATOM 154 CG LEU A 11 -6.167 13.095 6.964 1.00 0.00 C ATOM 155 CD1 LEU A 11 -7.560 12.878 7.559 1.00 0.00 C ATOM 156 CD2 LEU A 11 -5.068 12.509 7.851 1.00 0.00 C ATOM 0 H LEU A 11 -5.411 14.856 5.022 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.997 12.397 5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.941 12.900 4.978 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.182 11.448 5.598 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.001 14.171 6.915 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.592 13.287 8.569 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.303 13.381 6.940 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.779 11.811 7.593 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.149 12.926 8.855 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.178 11.426 7.898 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.092 12.757 7.433 1.00 0.00 H new ATOM 167 N LEU A 12 -4.941 13.165 2.375 1.00 0.00 N ATOM 168 CA LEU A 12 -4.938 12.753 0.981 1.00 0.00 C ATOM 169 C LEU A 12 -3.506 12.425 0.554 1.00 0.00 C ATOM 170 O LEU A 12 -2.639 13.298 0.555 1.00 0.00 O ATOM 171 CB LEU A 12 -5.614 13.811 0.107 1.00 0.00 C ATOM 172 CG LEU A 12 -4.677 14.774 -0.625 1.00 0.00 C ATOM 173 CD1 LEU A 12 -4.032 14.097 -1.836 1.00 0.00 C ATOM 174 CD2 LEU A 12 -5.407 16.063 -1.009 1.00 0.00 C ATOM 0 H LEU A 12 -5.069 14.166 2.523 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.526 11.844 0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.231 13.302 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.287 14.396 0.734 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.872 15.051 0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.371 14.803 -2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.456 13.233 -1.506 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.809 13.772 -2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.719 16.730 -1.528 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.245 15.825 -1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.778 16.553 -0.109 1.00 0.00 H new ATOM 185 N ARG A 13 -3.301 11.165 0.199 1.00 0.00 N ATOM 186 CA ARG A 13 -1.989 10.711 -0.229 1.00 0.00 C ATOM 187 C ARG A 13 -1.174 10.233 0.974 1.00 0.00 C ATOM 188 O ARG A 13 -0.243 9.443 0.824 1.00 0.00 O ATOM 189 CB ARG A 13 -1.225 11.829 -0.941 1.00 0.00 C ATOM 190 CG ARG A 13 -0.273 12.543 0.021 1.00 0.00 C ATOM 191 CD ARG A 13 -0.023 13.985 -0.423 1.00 0.00 C ATOM 192 NE ARG A 13 -0.368 14.919 0.673 1.00 0.00 N ATOM 193 CZ ARG A 13 0.003 16.206 0.708 1.00 0.00 C ATOM 194 NH1 ARG A 13 0.733 16.720 -0.291 1.00 0.00 N ATOM 195 NH2 ARG A 13 -0.356 16.978 1.742 1.00 0.00 N ATOM 0 H ARG A 13 -4.022 10.444 0.199 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.135 9.885 -0.925 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.660 11.414 -1.776 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.930 12.547 -1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.694 12.536 1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.673 12.004 0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.022 14.112 -0.704 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.620 14.211 -1.306 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.923 14.560 1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.006 16.132 -1.078 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.015 17.700 -0.264 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.912 16.586 2.502 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.074 17.958 1.769 1.00 0.00 H new ATOM 206 N GLU A 14 -1.553 10.731 2.142 1.00 0.00 N ATOM 207 CA GLU A 14 -0.869 10.364 3.370 1.00 0.00 C ATOM 208 C GLU A 14 -1.277 8.956 3.804 1.00 0.00 C ATOM 209 O GLU A 14 -0.428 8.078 3.955 1.00 0.00 O ATOM 210 CB GLU A 14 -1.147 11.383 4.478 1.00 0.00 C ATOM 211 CG GLU A 14 -0.015 11.396 5.507 1.00 0.00 C ATOM 212 CD GLU A 14 -0.570 11.413 6.932 1.00 0.00 C ATOM 213 OE1 GLU A 14 -0.922 10.315 7.417 1.00 0.00 O ATOM 214 OE2 GLU A 14 -0.631 12.521 7.506 1.00 0.00 O ATOM 0 H GLU A 14 -2.325 11.386 2.264 1.00 0.00 H new ATOM 0 HA GLU A 14 0.204 10.367 3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.260 12.376 4.044 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.089 11.142 4.971 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.617 10.518 5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.616 12.271 5.348 1.00 0.00 H new ATOM 219 N VAL A 15 -2.577 8.783 3.994 1.00 0.00 N ATOM 220 CA VAL A 15 -3.108 7.496 4.409 1.00 0.00 C ATOM 221 C VAL A 15 -3.077 6.531 3.223 1.00 0.00 C ATOM 222 O VAL A 15 -2.647 5.386 3.359 1.00 0.00 O ATOM 223 CB VAL A 15 -4.508 7.673 5.000 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.303 6.367 4.929 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.435 8.193 6.436 1.00 0.00 C ATOM 0 H VAL A 15 -3.278 9.513 3.868 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.490 7.064 5.196 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.033 8.417 4.401 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.294 6.521 5.356 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.400 6.056 3.889 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.782 5.593 5.492 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.444 8.310 6.832 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.883 7.483 7.052 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.926 9.157 6.448 1.00 0.00 H new ATOM 235 N LEU A 16 -3.539 7.028 2.085 1.00 0.00 N ATOM 236 CA LEU A 16 -3.571 6.223 0.875 1.00 0.00 C ATOM 237 C LEU A 16 -2.287 5.396 0.785 1.00 0.00 C ATOM 238 O LEU A 16 -2.328 4.214 0.444 1.00 0.00 O ATOM 239 CB LEU A 16 -3.821 7.106 -0.349 1.00 0.00 C ATOM 240 CG LEU A 16 -5.272 7.526 -0.588 1.00 0.00 C ATOM 241 CD1 LEU A 16 -5.343 8.783 -1.456 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.086 6.374 -1.181 1.00 0.00 C ATOM 0 H LEU A 16 -3.894 7.978 1.975 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.403 5.519 0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.214 8.006 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.467 6.576 -1.233 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.718 7.774 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.386 9.060 -1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.821 9.599 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.873 8.587 -2.420 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.114 6.699 -1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.649 6.072 -2.133 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.076 5.529 -0.492 1.00 0.00 H new ATOM 253 N GLU A 17 -1.177 6.048 1.096 1.00 0.00 N ATOM 254 CA GLU A 17 0.117 5.388 1.054 1.00 0.00 C ATOM 255 C GLU A 17 0.022 3.995 1.680 1.00 0.00 C ATOM 256 O GLU A 17 0.474 3.014 1.090 1.00 0.00 O ATOM 257 CB GLU A 17 1.186 6.231 1.753 1.00 0.00 C ATOM 258 CG GLU A 17 1.946 7.096 0.746 1.00 0.00 C ATOM 259 CD GLU A 17 3.458 6.952 0.930 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.933 5.800 0.838 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.104 7.997 1.159 1.00 0.00 O ATOM 0 H GLU A 17 -1.147 7.028 1.379 1.00 0.00 H new ATOM 0 HA GLU A 17 0.413 5.278 0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.719 6.867 2.505 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.884 5.578 2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.670 6.807 -0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.659 8.140 0.869 1.00 0.00 H new HETATM 266 N NLE A 18 -0.569 3.952 2.865 1.00 0.00 N HETATM 267 CA NLE A 18 -0.728 2.695 3.576 1.00 0.00 C HETATM 268 C NLE A 18 -2.186 2.232 3.549 1.00 0.00 C HETATM 269 O NLE A 18 -3.077 2.997 3.184 1.00 0.00 O HETATM 270 CB NLE A 18 -0.264 2.862 5.034 1.00 0.00 C HETATM 271 CG NLE A 18 -1.214 3.828 5.765 1.00 0.00 C HETATM 272 CD NLE A 18 -0.481 5.153 6.040 1.00 0.00 C HETATM 273 CE NLE A 18 0.440 4.984 7.261 1.00 0.00 C HETATM 0 HG3 NLE A 18 -2.102 4.010 5.160 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -1.551 3.385 6.702 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -0.156 4.711 8.132 1.00 0.00 H new HETATM 0 HE2 NLE A 18 1.170 4.200 7.060 1.00 0.00 H new HETATM 0 HE1 NLE A 18 0.960 5.922 7.457 1.00 0.00 H new HETATM 0 HD3 NLE A 18 0.103 5.446 5.168 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -1.203 5.949 6.222 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -0.253 1.895 5.537 1.00 0.00 H new HETATM 0 HB2 NLE A 18 0.755 3.247 5.061 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.118 1.940 3.081 1.00 0.00 H new ATOM 285 N ALA A 19 -2.383 0.982 3.941 1.00 0.00 N ATOM 286 CA ALA A 19 -3.719 0.408 3.967 1.00 0.00 C ATOM 287 C ALA A 19 -4.076 -0.102 2.570 1.00 0.00 C ATOM 288 O ALA A 19 -5.121 -0.723 2.380 1.00 0.00 O ATOM 289 CB ALA A 19 -4.713 1.451 4.480 1.00 0.00 C ATOM 0 H ALA A 19 -1.641 0.351 4.243 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.759 -0.442 4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.714 1.021 4.499 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.431 1.758 5.487 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.704 2.318 3.820 1.00 0.00 H new ATOM 295 N ARG A 20 -3.190 0.180 1.626 1.00 0.00 N ATOM 296 CA ARG A 20 -3.400 -0.242 0.251 1.00 0.00 C ATOM 297 C ARG A 20 -2.524 -1.455 -0.070 1.00 0.00 C ATOM 298 O ARG A 20 -2.954 -2.365 -0.777 1.00 0.00 O ATOM 299 CB ARG A 20 -3.074 0.889 -0.727 1.00 0.00 C ATOM 300 CG ARG A 20 -4.182 1.944 -0.735 1.00 0.00 C ATOM 301 CD ARG A 20 -5.024 1.845 -2.009 1.00 0.00 C ATOM 302 NE ARG A 20 -6.407 1.442 -1.671 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.383 1.276 -2.574 1.00 0.00 C ATOM 304 NH1 ARG A 20 -7.134 1.478 -3.875 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.609 0.910 -2.177 1.00 0.00 N ATOM 0 H ARG A 20 -2.325 0.696 1.786 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.451 -0.510 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.127 1.353 -0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.947 0.482 -1.730 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.821 1.812 0.138 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.742 2.939 -0.662 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.032 2.805 -2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.582 1.120 -2.692 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.631 1.280 -0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.201 1.758 -4.178 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.877 1.352 -4.562 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.800 0.758 -1.187 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.351 0.784 -2.865 1.00 0.00 H new ATOM 316 N ALA A 21 -1.311 -1.427 0.463 1.00 0.00 N ATOM 317 CA ALA A 21 -0.372 -2.513 0.240 1.00 0.00 C ATOM 318 C ALA A 21 -0.913 -3.790 0.887 1.00 0.00 C ATOM 319 O ALA A 21 -0.929 -4.849 0.260 1.00 0.00 O ATOM 320 CB ALA A 21 1.002 -2.120 0.787 1.00 0.00 C ATOM 0 H ALA A 21 -0.957 -0.670 1.048 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.256 -2.707 -0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.707 -2.935 0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.355 -1.224 0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.925 -1.921 1.856 1.00 0.00 H new ATOM 326 N GLU A 22 -1.343 -3.649 2.131 1.00 0.00 N ATOM 327 CA GLU A 22 -1.884 -4.778 2.869 1.00 0.00 C ATOM 328 C GLU A 22 -3.196 -5.247 2.236 1.00 0.00 C ATOM 329 O GLU A 22 -3.715 -6.305 2.587 1.00 0.00 O ATOM 330 CB GLU A 22 -2.083 -4.424 4.345 1.00 0.00 C ATOM 331 CG GLU A 22 -2.176 -5.687 5.203 1.00 0.00 C ATOM 332 CD GLU A 22 -1.603 -5.443 6.601 1.00 0.00 C ATOM 333 OE1 GLU A 22 -0.420 -5.045 6.668 1.00 0.00 O ATOM 334 OE2 GLU A 22 -2.361 -5.662 7.570 1.00 0.00 O ATOM 0 H GLU A 22 -1.328 -2.770 2.648 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.166 -5.597 2.819 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.254 -3.806 4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.991 -3.833 4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.217 -6.001 5.282 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.633 -6.500 4.720 1.00 0.00 H new ATOM 339 N GLN A 23 -3.694 -4.435 1.314 1.00 0.00 N ATOM 340 CA GLN A 23 -4.935 -4.754 0.630 1.00 0.00 C ATOM 341 C GLN A 23 -4.646 -5.269 -0.782 1.00 0.00 C ATOM 342 O GLN A 23 -5.472 -5.125 -1.681 1.00 0.00 O ATOM 343 CB GLN A 23 -5.866 -3.541 0.590 1.00 0.00 C ATOM 344 CG GLN A 23 -6.568 -3.344 1.935 1.00 0.00 C ATOM 345 CD GLN A 23 -7.524 -2.150 1.886 1.00 0.00 C ATOM 346 OE1 GLN A 23 -7.479 -1.252 2.711 1.00 0.00 O ATOM 347 NE2 GLN A 23 -8.387 -2.190 0.876 1.00 0.00 N ATOM 0 H GLN A 23 -3.261 -3.558 1.025 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.442 -5.542 1.187 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.294 -2.647 0.340 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.609 -3.674 -0.196 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.121 -4.246 2.196 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.825 -3.188 2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.370 -2.972 0.221 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.066 -1.439 0.756 1.00 0.00 H new ATOM 354 N LEU A 24 -3.468 -5.858 -0.932 1.00 0.00 N ATOM 355 CA LEU A 24 -3.059 -6.395 -2.219 1.00 0.00 C ATOM 356 C LEU A 24 -1.706 -7.093 -2.069 1.00 0.00 C ATOM 357 O LEU A 24 -0.871 -7.037 -2.969 1.00 0.00 O ATOM 358 CB LEU A 24 -3.069 -5.298 -3.285 1.00 0.00 C ATOM 359 CG LEU A 24 -1.744 -4.566 -3.507 1.00 0.00 C ATOM 360 CD1 LEU A 24 -1.108 -4.975 -4.837 1.00 0.00 C ATOM 361 CD2 LEU A 24 -1.929 -3.051 -3.403 1.00 0.00 C ATOM 0 H LEU A 24 -2.784 -5.975 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.770 -7.147 -2.561 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.379 -5.741 -4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.827 -4.563 -3.014 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.055 -4.861 -2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.168 -4.440 -4.970 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.918 -6.048 -4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.785 -4.728 -5.655 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.972 -2.556 -3.565 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.642 -2.719 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.306 -2.798 -2.412 1.00 0.00 H new ATOM 372 N ALA A 25 -1.533 -7.736 -0.923 1.00 0.00 N ATOM 373 CA ALA A 25 -0.295 -8.446 -0.643 1.00 0.00 C ATOM 374 C ALA A 25 -0.438 -9.207 0.676 1.00 0.00 C ATOM 375 O ALA A 25 0.478 -9.212 1.497 1.00 0.00 O ATOM 376 CB ALA A 25 0.868 -7.452 -0.619 1.00 0.00 C ATOM 0 H ALA A 25 -2.228 -7.780 -0.178 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.084 -9.176 -1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.796 -7.983 -0.409 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.944 -6.957 -1.587 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.693 -6.706 0.157 1.00 0.00 H new ATOM 382 N GLN A 26 -1.593 -9.836 0.839 1.00 0.00 N ATOM 383 CA GLN A 26 -1.867 -10.601 2.043 1.00 0.00 C ATOM 384 C GLN A 26 -2.604 -11.895 1.693 1.00 0.00 C ATOM 385 O GLN A 26 -2.167 -12.982 2.067 1.00 0.00 O ATOM 386 CB GLN A 26 -2.664 -9.770 3.051 1.00 0.00 C ATOM 387 CG GLN A 26 -2.537 -10.349 4.461 1.00 0.00 C ATOM 388 CD GLN A 26 -1.321 -9.767 5.185 1.00 0.00 C ATOM 389 OE1 GLN A 26 -1.416 -8.819 5.948 1.00 0.00 O ATOM 390 NE2 GLN A 26 -0.178 -10.385 4.905 1.00 0.00 N ATOM 0 H GLN A 26 -2.351 -9.831 0.156 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.917 -10.862 2.509 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.306 -8.741 3.043 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.713 -9.744 2.758 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.441 -10.133 5.030 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.447 -11.434 4.406 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.170 -11.173 4.257 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.691 -10.072 5.338 1.00 0.00 H new ATOM 397 N GLN A 27 -3.710 -11.735 0.983 1.00 0.00 N ATOM 398 CA GLN A 27 -4.513 -12.877 0.580 1.00 0.00 C ATOM 399 C GLN A 27 -3.793 -13.672 -0.513 1.00 0.00 C ATOM 400 O GLN A 27 -3.796 -14.902 -0.494 1.00 0.00 O ATOM 401 CB GLN A 27 -5.900 -12.435 0.111 1.00 0.00 C ATOM 402 CG GLN A 27 -6.829 -13.639 -0.064 1.00 0.00 C ATOM 403 CD GLN A 27 -7.460 -13.645 -1.458 1.00 0.00 C ATOM 404 OE1 GLN A 27 -8.669 -13.674 -1.619 1.00 0.00 O ATOM 405 NE2 GLN A 27 -6.577 -13.617 -2.452 1.00 0.00 N ATOM 0 H GLN A 27 -4.070 -10.831 0.676 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.648 -13.525 1.446 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.329 -11.742 0.835 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.814 -11.897 -0.833 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.268 -14.561 0.090 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.612 -13.612 0.694 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.578 -13.593 -2.246 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.899 -13.619 -3.420 1.00 0.00 H new ATOM 412 N GLU A 28 -3.194 -12.936 -1.438 1.00 0.00 N ATOM 413 CA GLU A 28 -2.473 -13.556 -2.536 1.00 0.00 C ATOM 414 C GLU A 28 -1.231 -14.281 -2.012 1.00 0.00 C ATOM 415 O GLU A 28 -0.718 -15.191 -2.663 1.00 0.00 O ATOM 416 CB GLU A 28 -2.097 -12.523 -3.598 1.00 0.00 C ATOM 417 CG GLU A 28 -3.011 -12.636 -4.820 1.00 0.00 C ATOM 418 CD GLU A 28 -4.422 -13.065 -4.412 1.00 0.00 C ATOM 419 OE1 GLU A 28 -5.367 -12.920 -5.201 1.00 0.00 O ATOM 0 H GLU A 28 -3.193 -11.916 -1.449 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.127 -14.290 -3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.169 -11.520 -3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.060 -12.668 -3.900 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.054 -11.677 -5.336 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.596 -13.358 -5.523 1.00 0.00 H new ATOM 426 N HIS A 29 -0.782 -13.850 -0.842 1.00 0.00 N ATOM 427 CA HIS A 29 0.390 -14.447 -0.225 1.00 0.00 C ATOM 428 C HIS A 29 -0.026 -15.678 0.582 1.00 0.00 C ATOM 429 O HIS A 29 0.790 -16.262 1.294 1.00 0.00 O ATOM 430 CB HIS A 29 1.145 -13.415 0.616 1.00 0.00 C ATOM 431 CG HIS A 29 2.173 -12.624 -0.159 1.00 0.00 C ATOM 432 ND1 HIS A 29 1.837 -11.566 -0.985 1.00 0.00 N ATOM 433 CD2 HIS A 29 3.529 -12.748 -0.224 1.00 0.00 C ATOM 434 CE1 HIS A 29 2.950 -11.083 -1.518 1.00 0.00 C ATOM 435 NE2 HIS A 29 3.997 -11.817 -1.046 1.00 0.00 N ATOM 0 H HIS A 29 -1.209 -13.095 -0.305 1.00 0.00 H new ATOM 0 HA HIS A 29 1.083 -14.779 -0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.426 -12.724 1.056 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.641 -13.927 1.441 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.122 -13.480 0.304 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.016 -10.253 -2.206 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.978 -11.674 -1.285 1.00 0.00 H new ATOM 443 N SER A 30 -1.293 -16.038 0.442 1.00 0.00 N ATOM 444 CA SER A 30 -1.827 -17.189 1.149 1.00 0.00 C ATOM 445 C SER A 30 -3.221 -17.529 0.618 1.00 0.00 C ATOM 446 O SER A 30 -4.099 -17.931 1.381 1.00 0.00 O ATOM 447 CB SER A 30 -1.880 -16.935 2.657 1.00 0.00 C ATOM 448 OG SER A 30 -1.640 -18.122 3.407 1.00 0.00 O ATOM 0 H SER A 30 -1.966 -15.552 -0.151 1.00 0.00 H new ATOM 0 HA SER A 30 -1.162 -18.035 0.975 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.139 -16.182 2.924 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.856 -16.530 2.922 1.00 0.00 H new ATOM 0 HG SER A 30 -1.681 -17.918 4.365 1.00 0.00 H new ATOM 453 N LYS A 31 -3.381 -17.355 -0.686 1.00 0.00 N ATOM 454 CA LYS A 31 -4.654 -17.639 -1.327 1.00 0.00 C ATOM 455 C LYS A 31 -4.525 -18.910 -2.167 1.00 0.00 C ATOM 456 O LYS A 31 -5.505 -19.625 -2.372 1.00 0.00 O ATOM 457 CB LYS A 31 -5.136 -16.423 -2.121 1.00 0.00 C ATOM 458 CG LYS A 31 -6.072 -16.845 -3.256 1.00 0.00 C ATOM 459 CD LYS A 31 -5.310 -16.977 -4.576 1.00 0.00 C ATOM 460 CE LYS A 31 -4.689 -15.640 -4.986 1.00 0.00 C ATOM 461 NZ LYS A 31 -4.743 -14.677 -3.864 1.00 0.00 N ATOM 0 H LYS A 31 -2.651 -17.021 -1.315 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.424 -17.828 -0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.654 -15.732 -1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.279 -15.889 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.544 -17.796 -3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.871 -16.111 -3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.528 -17.730 -4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.986 -17.323 -5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.654 -15.792 -5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.220 -15.234 -5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.237 -13.815 -4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.254 -15.103 -3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.776 -14.435 -3.567 1.00 0.00 H new ATOM 473 N ARG A 32 -3.308 -19.154 -2.632 1.00 0.00 N ATOM 474 CA ARG A 32 -3.038 -20.327 -3.445 1.00 0.00 C ATOM 475 C ARG A 32 -3.693 -21.564 -2.827 1.00 0.00 C ATOM 476 O ARG A 32 -4.446 -22.271 -3.494 1.00 0.00 O ATOM 477 CB ARG A 32 -1.534 -20.569 -3.581 1.00 0.00 C ATOM 478 CG ARG A 32 -0.826 -19.326 -4.125 1.00 0.00 C ATOM 479 CD ARG A 32 -0.264 -19.582 -5.526 1.00 0.00 C ATOM 480 NE ARG A 32 0.790 -18.592 -5.837 1.00 0.00 N ATOM 481 CZ ARG A 32 1.584 -18.655 -6.915 1.00 0.00 C ATOM 482 NH1 ARG A 32 1.449 -19.661 -7.789 1.00 0.00 N ATOM 483 NH2 ARG A 32 2.514 -17.711 -7.117 1.00 0.00 N ATOM 0 H ARG A 32 -2.498 -18.558 -2.461 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.456 -20.147 -4.435 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.115 -20.835 -2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.357 -21.414 -4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.525 -18.490 -4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.018 -19.040 -3.452 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.145 -20.591 -5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.063 -19.519 -6.265 1.00 0.00 H new ATOM 0 HE ARG A 32 0.921 -17.813 -5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.742 -20.380 -7.634 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.053 -19.709 -8.609 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.617 -16.946 -6.451 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.119 -17.758 -7.937 1.00 0.00 H new ATOM 494 N LYS A 33 -3.382 -21.787 -1.559 1.00 0.00 N ATOM 495 CA LYS A 33 -3.930 -22.925 -0.843 1.00 0.00 C ATOM 496 C LYS A 33 -5.457 -22.889 -0.928 1.00 0.00 C ATOM 497 O LYS A 33 -6.094 -23.914 -1.164 1.00 0.00 O ATOM 498 CB LYS A 33 -3.394 -22.967 0.590 1.00 0.00 C ATOM 499 CG LYS A 33 -1.878 -23.171 0.603 1.00 0.00 C ATOM 500 CD LYS A 33 -1.526 -24.636 0.874 1.00 0.00 C ATOM 501 CE LYS A 33 -1.831 -25.014 2.324 1.00 0.00 C ATOM 502 NZ LYS A 33 -2.967 -25.960 2.385 1.00 0.00 N ATOM 0 H LYS A 33 -2.757 -21.198 -1.009 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.607 -23.857 -1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.644 -22.038 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.878 -23.775 1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.457 -22.863 -0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.428 -22.537 1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.091 -25.280 0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.470 -24.805 0.665 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.950 -25.464 2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.065 -24.118 2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.850 -26.591 3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.856 -25.429 2.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.995 -26.526 1.513 1.00 0.00 H new ATOM 512 N LEU A 34 -6.001 -21.696 -0.729 1.00 0.00 N ATOM 513 CA LEU A 34 -7.441 -21.512 -0.780 1.00 0.00 C ATOM 514 C LEU A 34 -7.990 -22.168 -2.049 1.00 0.00 C ATOM 515 O LEU A 34 -8.793 -23.095 -1.973 1.00 0.00 O ATOM 516 CB LEU A 34 -7.796 -20.030 -0.650 1.00 0.00 C ATOM 517 CG LEU A 34 -8.614 -19.642 0.583 1.00 0.00 C ATOM 518 CD1 LEU A 34 -10.024 -20.233 0.514 1.00 0.00 C ATOM 519 CD2 LEU A 34 -7.888 -20.039 1.870 1.00 0.00 C ATOM 0 H LEU A 34 -5.470 -20.848 -0.532 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.919 -22.006 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.870 -19.454 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.351 -19.730 -1.539 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.720 -18.557 0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.584 -19.942 1.403 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -10.532 -19.858 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -9.961 -21.320 0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.491 -19.752 2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.730 -21.117 1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.925 -19.531 1.916 1.00 0.00 H new HETATM 530 N NLE A 35 -7.534 -21.659 -3.183 1.00 0.00 N HETATM 531 CA NLE A 35 -7.969 -22.184 -4.467 1.00 0.00 C HETATM 532 C NLE A 35 -6.921 -23.128 -5.058 1.00 0.00 C HETATM 533 O NLE A 35 -6.405 -22.883 -6.148 1.00 0.00 O HETATM 534 CB NLE A 35 -8.228 -21.022 -5.441 1.00 0.00 C HETATM 535 CG NLE A 35 -9.355 -21.412 -6.414 1.00 0.00 C HETATM 536 CD NLE A 35 -8.786 -21.523 -7.839 1.00 0.00 C HETATM 537 CE NLE A 35 -8.530 -20.112 -8.397 1.00 0.00 C HETATM 0 HG3 NLE A 35 -9.798 -22.361 -6.113 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -10.149 -20.666 -6.385 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -9.467 -19.555 -8.421 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -7.815 -19.593 -7.759 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -8.127 -20.188 -9.407 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -7.859 -22.096 -7.829 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -9.485 -22.059 -8.481 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -8.504 -20.124 -4.888 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -7.319 -20.788 -5.995 1.00 0.00 H new HETATM 0 HA NLE A 35 -8.889 -22.747 -4.313 1.00 0.00 H new ATOM 549 N GLU A 36 -6.635 -24.186 -4.313 1.00 0.00 N ATOM 550 CA GLU A 36 -5.657 -25.167 -4.750 1.00 0.00 C ATOM 551 C GLU A 36 -6.348 -26.487 -5.098 1.00 0.00 C ATOM 552 O GLU A 36 -6.268 -26.954 -6.233 1.00 0.00 O ATOM 553 CB GLU A 36 -4.577 -25.376 -3.686 1.00 0.00 C ATOM 554 CG GLU A 36 -3.178 -25.248 -4.292 1.00 0.00 C ATOM 555 CD GLU A 36 -2.146 -26.002 -3.453 1.00 0.00 C ATOM 556 OE1 GLU A 36 -2.324 -27.231 -3.305 1.00 0.00 O ATOM 557 OE2 GLU A 36 -1.201 -25.335 -2.979 1.00 0.00 O ATOM 0 H GLU A 36 -7.064 -24.385 -3.409 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.167 -24.789 -5.647 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.700 -24.643 -2.889 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.693 -26.361 -3.234 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.181 -25.640 -5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.901 -24.196 -4.357 1.00 0.00 H new ATOM 562 N ILE A 37 -7.011 -27.052 -4.100 1.00 0.00 N ATOM 563 CA ILE A 37 -7.715 -28.310 -4.285 1.00 0.00 C ATOM 564 C ILE A 37 -8.556 -28.234 -5.561 1.00 0.00 C ATOM 565 O ILE A 37 -8.849 -27.145 -6.052 1.00 0.00 O ATOM 566 CB ILE A 37 -8.524 -28.660 -3.034 1.00 0.00 C ATOM 567 CG1 ILE A 37 -7.633 -29.292 -1.964 1.00 0.00 C ATOM 568 CG2 ILE A 37 -9.718 -29.550 -3.386 1.00 0.00 C ATOM 569 CD1 ILE A 37 -7.351 -30.761 -2.283 1.00 0.00 C ATOM 0 H ILE A 37 -7.076 -26.662 -3.160 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.007 -29.128 -4.417 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.923 -27.736 -2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.693 -28.744 -1.898 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -8.117 -29.214 -0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.277 -29.785 -2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -10.368 -29.027 -4.088 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.361 -30.474 -3.842 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -6.715 -31.186 -1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.291 -31.311 -2.324 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -6.845 -30.834 -3.246 1.00 0.00 H new ATOM 580 N ILE A 38 -8.921 -29.405 -6.061 1.00 0.00 N ATOM 581 CA ILE A 38 -9.723 -29.486 -7.270 1.00 0.00 C ATOM 582 C ILE A 38 -11.092 -28.854 -7.012 1.00 0.00 C ATOM 583 O ILE A 38 -11.738 -28.365 -7.938 1.00 0.00 O ATOM 584 CB ILE A 38 -9.797 -30.930 -7.768 1.00 0.00 C ATOM 585 CG1 ILE A 38 -8.400 -31.545 -7.877 1.00 0.00 C ATOM 586 CG2 ILE A 38 -10.566 -31.016 -9.089 1.00 0.00 C ATOM 587 CD1 ILE A 38 -7.473 -30.656 -8.708 1.00 0.00 C ATOM 0 H ILE A 38 -8.676 -30.306 -5.651 1.00 0.00 H new ATOM 0 HA ILE A 38 -9.256 -28.919 -8.075 1.00 0.00 H new ATOM 0 HB ILE A 38 -10.350 -31.516 -7.034 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -7.981 -31.683 -6.880 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -8.468 -32.533 -8.333 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -10.604 -32.053 -9.421 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -11.580 -30.644 -8.944 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -10.062 -30.412 -9.843 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -6.487 -31.116 -8.770 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -7.883 -30.540 -9.711 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -7.388 -29.677 -8.236 1.00 0.00 H new TER 598 ILE A 38