USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=7 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 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=-0.072) USER MOD Single : A 23 GLN :FLIP amide:sc= -3.65! C(o=-7!,f=-3.7!) USER MOD Single : A 26 GLN : amide:sc= -0.61 X(o=-0.61,f=-0.79) USER MOD Single : A 27 GLN : amide:sc=-0.00991 X(o=-0.0099,f=0) USER MOD Single : A 29 HIS : no HE2:sc= -4.33! C(o=-4.3!,f=-7.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -153:sc= -21.3! (180deg=-24.5!) USER MOD Single : A 33 LYS NZ :NH3+ -114:sc= -0.769 (180deg=-1.99!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 5.862 20.260 5.482 1.00 0.00 N ATOM 2 CA PRO A 1 6.139 20.491 6.890 1.00 0.00 C ATOM 3 C PRO A 1 4.854 20.435 7.718 1.00 0.00 C ATOM 4 O PRO A 1 3.759 20.338 7.167 1.00 0.00 O ATOM 5 CB PRO A 1 6.819 21.849 6.939 1.00 0.00 C ATOM 6 CG PRO A 1 6.481 22.532 5.624 1.00 0.00 C ATOM 7 CD PRO A 1 5.922 21.479 4.682 1.00 0.00 C ATOM 0 H2 PRO A 1 4.936 19.842 5.387 1.00 0.00 H new ATOM 0 H3 PRO A 1 6.533 19.585 5.115 1.00 0.00 H new ATOM 0 HA PRO A 1 6.780 19.724 7.324 1.00 0.00 H new ATOM 0 HB2 PRO A 1 6.462 22.434 7.786 1.00 0.00 H new ATOM 0 HB3 PRO A 1 7.897 21.742 7.058 1.00 0.00 H new ATOM 0 HG2 PRO A 1 5.753 23.327 5.783 1.00 0.00 H new ATOM 0 HG3 PRO A 1 7.370 22.995 5.195 1.00 0.00 H new ATOM 0 HD2 PRO A 1 4.935 21.760 4.315 1.00 0.00 H new ATOM 0 HD3 PRO A 1 6.562 21.349 3.809 1.00 0.00 H new ATOM 12 N PRO A 2 5.035 20.500 9.065 1.00 0.00 N ATOM 13 CA PRO A 2 3.902 20.459 9.975 1.00 0.00 C ATOM 14 C PRO A 2 3.151 21.791 9.976 1.00 0.00 C ATOM 15 O PRO A 2 3.764 22.854 9.886 1.00 0.00 O ATOM 16 CB PRO A 2 4.499 20.111 11.329 1.00 0.00 C ATOM 17 CG PRO A 2 5.982 20.428 11.225 1.00 0.00 C ATOM 18 CD PRO A 2 6.317 20.615 9.754 1.00 0.00 C ATOM 0 HA PRO A 2 3.154 19.722 9.683 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.030 20.692 12.123 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.340 19.059 11.567 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.220 21.330 11.788 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.576 19.620 11.652 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.778 21.586 9.573 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.021 19.858 9.409 1.00 0.00 H new ATOM 23 N ILE A 3 1.834 21.691 10.080 1.00 0.00 N ATOM 24 CA ILE A 3 0.992 22.876 10.095 1.00 0.00 C ATOM 25 C ILE A 3 -0.092 22.712 11.162 1.00 0.00 C ATOM 26 O ILE A 3 -0.166 21.678 11.824 1.00 0.00 O ATOM 27 CB ILE A 3 0.441 23.157 8.696 1.00 0.00 C ATOM 28 CG1 ILE A 3 0.128 24.645 8.521 1.00 0.00 C ATOM 29 CG2 ILE A 3 -0.774 22.277 8.397 1.00 0.00 C ATOM 30 CD1 ILE A 3 0.825 25.210 7.282 1.00 0.00 C ATOM 0 H ILE A 3 1.329 20.808 10.155 1.00 0.00 H new ATOM 0 HA ILE A 3 1.575 23.756 10.366 1.00 0.00 H new ATOM 0 HB ILE A 3 1.210 22.900 7.968 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.949 24.786 8.432 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.450 25.194 9.406 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.145 22.497 7.396 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.486 21.227 8.454 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.558 22.478 9.127 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.586 26.269 7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.903 25.090 7.385 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.483 24.675 6.396 1.00 0.00 H new ATOM 41 N SER A 4 -0.907 23.747 11.296 1.00 0.00 N ATOM 42 CA SER A 4 -1.984 23.732 12.270 1.00 0.00 C ATOM 43 C SER A 4 -3.187 24.511 11.735 1.00 0.00 C ATOM 44 O SER A 4 -3.583 25.523 12.312 1.00 0.00 O ATOM 45 CB SER A 4 -1.526 24.318 13.608 1.00 0.00 C ATOM 46 OG SER A 4 -0.443 23.581 14.169 1.00 0.00 O ATOM 0 H SER A 4 -0.843 24.603 10.745 1.00 0.00 H new ATOM 0 HA SER A 4 -2.276 22.695 12.438 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.224 25.355 13.465 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.362 24.323 14.307 1.00 0.00 H new ATOM 0 HG SER A 4 -0.178 23.986 15.021 1.00 0.00 H new ATOM 51 N LEU A 5 -3.734 24.010 10.638 1.00 0.00 N ATOM 52 CA LEU A 5 -4.885 24.645 10.017 1.00 0.00 C ATOM 53 C LEU A 5 -5.778 23.574 9.390 1.00 0.00 C ATOM 54 O LEU A 5 -6.994 23.586 9.579 1.00 0.00 O ATOM 55 CB LEU A 5 -4.432 25.724 9.030 1.00 0.00 C ATOM 56 CG LEU A 5 -3.590 26.859 9.616 1.00 0.00 C ATOM 57 CD1 LEU A 5 -2.902 27.660 8.509 1.00 0.00 C ATOM 58 CD2 LEU A 5 -4.434 27.753 10.529 1.00 0.00 C ATOM 0 H LEU A 5 -3.402 23.171 10.162 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.486 25.161 10.766 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.858 25.245 8.237 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.317 26.158 8.565 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.805 26.419 10.231 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.310 28.460 8.953 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.250 27.002 7.935 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.655 28.089 7.849 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.812 28.552 10.932 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.254 28.186 9.957 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.838 27.158 11.349 1.00 0.00 H new ATOM 69 N ASP A 6 -5.142 22.673 8.657 1.00 0.00 N ATOM 70 CA ASP A 6 -5.864 21.596 8.001 1.00 0.00 C ATOM 71 C ASP A 6 -5.239 20.256 8.392 1.00 0.00 C ATOM 72 O ASP A 6 -5.894 19.416 9.007 1.00 0.00 O ATOM 73 CB ASP A 6 -5.788 21.729 6.479 1.00 0.00 C ATOM 74 CG ASP A 6 -7.134 21.672 5.756 1.00 0.00 C ATOM 75 OD1 ASP A 6 -8.033 20.981 6.283 1.00 0.00 O ATOM 76 OD2 ASP A 6 -7.236 22.320 4.692 1.00 0.00 O ATOM 0 H ASP A 6 -4.134 22.666 8.503 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.906 21.648 8.315 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.302 22.674 6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.151 20.934 6.092 1.00 0.00 H new ATOM 80 N LEU A 7 -3.977 20.097 8.017 1.00 0.00 N ATOM 81 CA LEU A 7 -3.256 18.872 8.321 1.00 0.00 C ATOM 82 C LEU A 7 -4.058 17.673 7.811 1.00 0.00 C ATOM 83 O LEU A 7 -3.835 16.544 8.245 1.00 0.00 O ATOM 84 CB LEU A 7 -2.925 18.802 9.813 1.00 0.00 C ATOM 85 CG LEU A 7 -4.033 18.265 10.721 1.00 0.00 C ATOM 86 CD1 LEU A 7 -3.549 17.053 11.519 1.00 0.00 C ATOM 87 CD2 LEU A 7 -4.578 19.369 11.630 1.00 0.00 C ATOM 0 H LEU A 7 -3.437 20.795 7.506 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.296 18.856 7.804 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.043 18.175 9.940 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.657 19.802 10.153 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.857 17.928 10.092 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.356 16.691 12.156 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.247 16.262 10.832 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.699 17.341 12.138 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.364 18.962 12.266 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.773 19.758 12.253 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.986 20.175 11.020 1.00 0.00 H new ATOM 98 N THR A 8 -4.974 17.959 6.898 1.00 0.00 N ATOM 99 CA THR A 8 -5.810 16.918 6.325 1.00 0.00 C ATOM 100 C THR A 8 -5.221 16.431 5.000 1.00 0.00 C ATOM 101 O THR A 8 -5.085 15.229 4.781 1.00 0.00 O ATOM 102 CB THR A 8 -7.230 17.472 6.192 1.00 0.00 C ATOM 103 OG1 THR A 8 -7.887 17.033 7.378 1.00 0.00 O ATOM 104 CG2 THR A 8 -8.016 16.804 5.061 1.00 0.00 C ATOM 0 H THR A 8 -5.156 18.897 6.541 1.00 0.00 H new ATOM 0 HA THR A 8 -5.847 16.040 6.970 1.00 0.00 H new ATOM 0 HB THR A 8 -7.185 18.547 6.017 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.814 17.350 7.375 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.016 17.234 5.010 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.502 16.968 4.114 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.090 15.734 5.252 1.00 0.00 H new HETATM 112 N DPN A 9 -4.889 17.391 4.147 1.00 0.00 N HETATM 113 CA DPN A 9 -4.318 17.073 2.849 1.00 0.00 C HETATM 114 C DPN A 9 -3.003 16.306 3.001 1.00 0.00 C HETATM 115 O DPN A 9 -2.553 15.648 2.065 1.00 0.00 O HETATM 116 CB DPN A 9 -5.333 16.200 2.110 1.00 0.00 C HETATM 117 CG DPN A 9 -5.363 16.428 0.596 1.00 0.00 C HETATM 118 CD1 DPN A 9 -6.167 17.392 0.071 1.00 0.00 C HETATM 119 CD2 DPN A 9 -4.588 15.668 -0.222 1.00 0.00 C HETATM 120 CE1 DPN A 9 -6.194 17.604 -1.334 1.00 0.00 C HETATM 121 CE2 DPN A 9 -4.616 15.880 -1.625 1.00 0.00 C HETATM 122 CZ DPN A 9 -5.418 16.843 -2.151 1.00 0.00 C HETATM 0 HZ DPN A 9 -5.439 17.005 -3.229 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -3.994 15.270 -2.281 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -6.837 18.376 -1.757 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -3.945 14.896 0.200 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -6.789 18.001 0.727 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -5.106 15.152 2.305 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -6.326 16.392 2.516 1.00 0.00 H new HETATM 0 HA DPN A 9 -4.106 17.991 2.301 1.00 0.00 H new ATOM 132 N HIS A 10 -2.425 16.417 4.188 1.00 0.00 N ATOM 133 CA HIS A 10 -1.170 15.741 4.474 1.00 0.00 C ATOM 134 C HIS A 10 -1.452 14.406 5.166 1.00 0.00 C ATOM 135 O HIS A 10 -0.544 13.782 5.712 1.00 0.00 O ATOM 136 CB HIS A 10 -0.239 16.645 5.285 1.00 0.00 C ATOM 137 CG HIS A 10 0.864 17.279 4.471 1.00 0.00 C ATOM 138 ND1 HIS A 10 0.640 17.882 3.245 1.00 0.00 N ATOM 139 CD2 HIS A 10 2.200 17.398 4.721 1.00 0.00 C ATOM 140 CE1 HIS A 10 1.795 18.338 2.787 1.00 0.00 C ATOM 141 NE2 HIS A 10 2.761 18.037 3.703 1.00 0.00 N ATOM 0 H HIS A 10 -2.802 16.964 4.962 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.649 15.524 3.542 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.830 17.432 5.752 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.207 16.061 6.090 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.713 17.034 5.599 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.947 18.857 1.852 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.751 18.266 3.619 1.00 0.00 H new ATOM 149 N LEU A 11 -2.715 14.009 5.123 1.00 0.00 N ATOM 150 CA LEU A 11 -3.128 12.760 5.739 1.00 0.00 C ATOM 151 C LEU A 11 -3.593 11.789 4.652 1.00 0.00 C ATOM 152 O LEU A 11 -3.372 10.583 4.756 1.00 0.00 O ATOM 153 CB LEU A 11 -4.178 13.018 6.822 1.00 0.00 C ATOM 154 CG LEU A 11 -5.632 12.761 6.422 1.00 0.00 C ATOM 155 CD1 LEU A 11 -5.880 11.271 6.182 1.00 0.00 C ATOM 156 CD2 LEU A 11 -6.597 13.343 7.457 1.00 0.00 C ATOM 0 H LEU A 11 -3.466 14.530 4.671 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.286 12.290 6.248 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.943 12.393 7.684 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.089 14.055 7.146 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.822 13.275 5.480 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.921 11.116 5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.230 10.918 5.381 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.666 10.715 7.095 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.624 13.146 7.148 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.414 12.879 8.426 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.441 14.419 7.535 1.00 0.00 H new ATOM 167 N LEU A 12 -4.228 12.350 3.634 1.00 0.00 N ATOM 168 CA LEU A 12 -4.726 11.549 2.528 1.00 0.00 C ATOM 169 C LEU A 12 -3.554 10.828 1.858 1.00 0.00 C ATOM 170 O LEU A 12 -3.561 9.604 1.738 1.00 0.00 O ATOM 171 CB LEU A 12 -5.546 12.412 1.568 1.00 0.00 C ATOM 172 CG LEU A 12 -6.837 13.006 2.136 1.00 0.00 C ATOM 173 CD1 LEU A 12 -7.492 13.955 1.132 1.00 0.00 C ATOM 174 CD2 LEU A 12 -7.795 11.902 2.590 1.00 0.00 C ATOM 0 H LEU A 12 -4.409 13.350 3.551 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.408 10.781 2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.916 13.230 1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.800 11.810 0.696 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.583 13.595 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.407 14.363 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.806 14.769 0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.731 13.410 0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.704 12.351 2.989 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.047 11.267 1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.317 11.301 3.364 1.00 0.00 H new ATOM 185 N ARG A 13 -2.576 11.618 1.441 1.00 0.00 N ATOM 186 CA ARG A 13 -1.400 11.071 0.786 1.00 0.00 C ATOM 187 C ARG A 13 -0.651 10.134 1.737 1.00 0.00 C ATOM 188 O ARG A 13 -0.120 9.109 1.314 1.00 0.00 O ATOM 189 CB ARG A 13 -0.455 12.184 0.329 1.00 0.00 C ATOM 190 CG ARG A 13 0.003 13.036 1.514 1.00 0.00 C ATOM 191 CD ARG A 13 0.874 14.203 1.046 1.00 0.00 C ATOM 192 NE ARG A 13 2.269 14.007 1.500 1.00 0.00 N ATOM 193 CZ ARG A 13 3.269 14.860 1.244 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.036 15.974 0.537 1.00 0.00 N ATOM 195 NH2 ARG A 13 4.505 14.600 1.696 1.00 0.00 N ATOM 0 H ARG A 13 -2.574 12.633 1.544 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.737 10.515 -0.089 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.412 11.748 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.958 12.815 -0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.866 13.418 2.049 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.563 12.418 2.216 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.844 14.277 -0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.483 15.141 1.441 1.00 0.00 H new ATOM 0 HE ARG A 13 2.482 13.170 2.042 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.096 16.173 0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.798 16.623 0.342 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.683 13.752 2.235 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.267 15.250 1.501 1.00 0.00 H new ATOM 206 N GLU A 14 -0.632 10.520 3.004 1.00 0.00 N ATOM 207 CA GLU A 14 0.043 9.729 4.018 1.00 0.00 C ATOM 208 C GLU A 14 -0.696 8.407 4.239 1.00 0.00 C ATOM 209 O GLU A 14 -0.096 7.336 4.152 1.00 0.00 O ATOM 210 CB GLU A 14 0.171 10.509 5.328 1.00 0.00 C ATOM 211 CG GLU A 14 1.263 11.576 5.225 1.00 0.00 C ATOM 212 CD GLU A 14 1.755 11.993 6.614 1.00 0.00 C ATOM 213 OE1 GLU A 14 2.605 11.258 7.159 1.00 0.00 O ATOM 214 OE2 GLU A 14 1.266 13.038 7.098 1.00 0.00 O ATOM 0 H GLU A 14 -1.074 11.371 3.352 1.00 0.00 H new ATOM 0 HA GLU A 14 1.050 9.507 3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.782 10.980 5.570 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.403 9.823 6.143 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.098 11.191 4.640 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.877 12.447 4.695 1.00 0.00 H new ATOM 219 N VAL A 15 -1.986 8.526 4.517 1.00 0.00 N ATOM 220 CA VAL A 15 -2.812 7.353 4.749 1.00 0.00 C ATOM 221 C VAL A 15 -2.892 6.528 3.463 1.00 0.00 C ATOM 222 O VAL A 15 -2.737 5.308 3.493 1.00 0.00 O ATOM 223 CB VAL A 15 -4.185 7.777 5.274 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.240 6.710 4.974 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.128 8.084 6.773 1.00 0.00 C ATOM 0 H VAL A 15 -2.479 9.416 4.587 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.367 6.718 5.515 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.475 8.691 4.755 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.207 7.036 5.358 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.309 6.559 3.897 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.957 5.773 5.454 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.117 8.383 7.121 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.806 7.194 7.315 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.420 8.893 6.952 1.00 0.00 H new ATOM 235 N LEU A 16 -3.133 7.227 2.363 1.00 0.00 N ATOM 236 CA LEU A 16 -3.237 6.574 1.070 1.00 0.00 C ATOM 237 C LEU A 16 -2.146 5.507 0.954 1.00 0.00 C ATOM 238 O LEU A 16 -2.396 4.410 0.457 1.00 0.00 O ATOM 239 CB LEU A 16 -3.207 7.609 -0.056 1.00 0.00 C ATOM 240 CG LEU A 16 -4.549 8.247 -0.417 1.00 0.00 C ATOM 241 CD1 LEU A 16 -4.349 9.515 -1.248 1.00 0.00 C ATOM 242 CD2 LEU A 16 -5.465 7.241 -1.118 1.00 0.00 C ATOM 0 H LEU A 16 -3.259 8.239 2.341 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.195 6.063 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.514 8.402 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.802 7.133 -0.949 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.044 8.543 0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.319 9.948 -1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.763 10.235 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.822 9.267 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.412 7.721 -1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.988 6.891 -2.033 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.648 6.394 -0.457 1.00 0.00 H new ATOM 253 N GLU A 17 -0.959 5.867 1.419 1.00 0.00 N ATOM 254 CA GLU A 17 0.171 4.954 1.374 1.00 0.00 C ATOM 255 C GLU A 17 -0.269 3.546 1.780 1.00 0.00 C ATOM 256 O GLU A 17 -0.108 2.597 1.013 1.00 0.00 O ATOM 257 CB GLU A 17 1.313 5.450 2.264 1.00 0.00 C ATOM 258 CG GLU A 17 1.893 6.761 1.731 1.00 0.00 C ATOM 259 CD GLU A 17 2.411 7.637 2.875 1.00 0.00 C ATOM 260 OE1 GLU A 17 2.372 7.148 4.025 1.00 0.00 O ATOM 261 OE2 GLU A 17 2.832 8.773 2.573 1.00 0.00 O ATOM 0 H GLU A 17 -0.755 6.778 1.829 1.00 0.00 H new ATOM 0 HA GLU A 17 0.543 4.917 0.350 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.949 5.596 3.281 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.097 4.694 2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.705 6.548 1.035 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.128 7.301 1.172 1.00 0.00 H new HETATM 266 N NLE A 18 -0.813 3.454 2.985 1.00 0.00 N HETATM 267 CA NLE A 18 -1.276 2.176 3.500 1.00 0.00 C HETATM 268 C NLE A 18 -2.763 1.975 3.208 1.00 0.00 C HETATM 269 O NLE A 18 -3.470 2.927 2.882 1.00 0.00 O HETATM 270 CB NLE A 18 -1.032 2.112 5.018 1.00 0.00 C HETATM 271 CG NLE A 18 -2.050 3.014 5.738 1.00 0.00 C HETATM 272 CD NLE A 18 -1.302 3.989 6.663 1.00 0.00 C HETATM 273 CE NLE A 18 -0.975 3.283 7.992 1.00 0.00 C HETATM 0 HG3 NLE A 18 -2.641 3.568 5.009 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -2.745 2.407 6.317 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -1.900 2.964 8.472 1.00 0.00 H new HETATM 0 HE2 NLE A 18 -0.348 2.413 7.797 1.00 0.00 H new HETATM 0 HE1 NLE A 18 -0.445 3.972 8.649 1.00 0.00 H new HETATM 0 HD3 NLE A 18 -0.384 4.330 6.184 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -1.913 4.873 6.848 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -1.127 1.085 5.370 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -0.017 2.435 5.248 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.718 1.382 3.004 1.00 0.00 H new ATOM 285 N ALA A 19 -3.195 0.728 3.334 1.00 0.00 N ATOM 286 CA ALA A 19 -4.586 0.390 3.088 1.00 0.00 C ATOM 287 C ALA A 19 -4.797 0.180 1.586 1.00 0.00 C ATOM 288 O ALA A 19 -5.876 -0.228 1.158 1.00 0.00 O ATOM 289 CB ALA A 19 -5.488 1.487 3.656 1.00 0.00 C ATOM 0 H ALA A 19 -2.606 -0.060 3.603 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.849 -0.540 3.592 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.531 1.232 3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.321 1.576 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.255 2.436 3.173 1.00 0.00 H new ATOM 295 N ARG A 20 -3.751 0.469 0.828 1.00 0.00 N ATOM 296 CA ARG A 20 -3.807 0.318 -0.616 1.00 0.00 C ATOM 297 C ARG A 20 -2.724 -0.652 -1.092 1.00 0.00 C ATOM 298 O ARG A 20 -2.380 -0.674 -2.273 1.00 0.00 O ATOM 299 CB ARG A 20 -3.622 1.663 -1.319 1.00 0.00 C ATOM 300 CG ARG A 20 -4.757 2.628 -0.967 1.00 0.00 C ATOM 301 CD ARG A 20 -5.947 2.440 -1.909 1.00 0.00 C ATOM 302 NE ARG A 20 -7.153 2.073 -1.133 1.00 0.00 N ATOM 303 CZ ARG A 20 -8.408 2.266 -1.561 1.00 0.00 C ATOM 304 NH1 ARG A 20 -8.630 2.825 -2.758 1.00 0.00 N ATOM 305 NH2 ARG A 20 -9.443 1.901 -0.790 1.00 0.00 N ATOM 0 H ARG A 20 -2.858 0.807 1.187 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.790 -0.078 -0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.666 2.100 -1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.590 1.512 -2.398 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.074 2.462 0.063 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.398 3.655 -1.029 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.129 3.359 -2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.724 1.663 -2.640 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.020 1.647 -0.216 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.843 3.104 -3.344 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.586 2.972 -3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.275 1.477 0.122 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.398 2.048 -1.116 1.00 0.00 H new ATOM 316 N ALA A 21 -2.215 -1.430 -0.148 1.00 0.00 N ATOM 317 CA ALA A 21 -1.177 -2.399 -0.455 1.00 0.00 C ATOM 318 C ALA A 21 -1.376 -3.645 0.410 1.00 0.00 C ATOM 319 O ALA A 21 -1.304 -4.768 -0.085 1.00 0.00 O ATOM 320 CB ALA A 21 0.197 -1.758 -0.250 1.00 0.00 C ATOM 0 H ALA A 21 -2.502 -1.409 0.830 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.238 -2.710 -1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.976 -2.485 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.299 -0.896 -0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.297 -1.435 0.786 1.00 0.00 H new ATOM 326 N GLU A 22 -1.621 -3.404 1.690 1.00 0.00 N ATOM 327 CA GLU A 22 -1.830 -4.492 2.630 1.00 0.00 C ATOM 328 C GLU A 22 -3.095 -5.272 2.266 1.00 0.00 C ATOM 329 O GLU A 22 -3.340 -6.350 2.804 1.00 0.00 O ATOM 330 CB GLU A 22 -1.902 -3.970 4.067 1.00 0.00 C ATOM 331 CG GLU A 22 -3.323 -3.525 4.417 1.00 0.00 C ATOM 332 CD GLU A 22 -3.368 -2.877 5.802 1.00 0.00 C ATOM 333 OE1 GLU A 22 -2.682 -1.844 5.968 1.00 0.00 O ATOM 334 OE2 GLU A 22 -4.087 -3.428 6.664 1.00 0.00 O ATOM 0 H GLU A 22 -1.679 -2.471 2.098 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.978 -5.169 2.567 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.581 -4.750 4.758 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.214 -3.133 4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.681 -2.818 3.669 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.994 -4.384 4.391 1.00 0.00 H new ATOM 339 N GLN A 23 -3.865 -4.695 1.355 1.00 0.00 N ATOM 340 CA GLN A 23 -5.099 -5.323 0.913 1.00 0.00 C ATOM 341 C GLN A 23 -4.972 -5.776 -0.543 1.00 0.00 C ATOM 342 O GLN A 23 -5.945 -5.741 -1.295 1.00 0.00 O ATOM 343 CB GLN A 23 -6.289 -4.379 1.091 1.00 0.00 C ATOM 344 CG GLN A 23 -6.160 -3.155 0.182 1.00 0.00 C ATOM 345 CD GLN A 23 -6.934 -3.357 -1.122 1.00 0.00 C ATOM 346 OE1 GLN A 23 -6.167 -3.390 -2.208 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -8.149 -3.474 -1.141 1.00 0.00 N flip ATOM 0 H GLN A 23 -3.659 -3.800 0.911 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.279 -6.202 1.532 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.215 -4.908 0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.351 -4.059 2.131 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.536 -2.272 0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.109 -2.971 -0.040 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.678 -3.439 -0.270 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.635 -3.606 -2.028 1.00 0.00 H new ATOM 354 N LEU A 24 -3.764 -6.191 -0.897 1.00 0.00 N ATOM 355 CA LEU A 24 -3.498 -6.650 -2.250 1.00 0.00 C ATOM 356 C LEU A 24 -2.065 -7.181 -2.331 1.00 0.00 C ATOM 357 O LEU A 24 -1.392 -7.010 -3.345 1.00 0.00 O ATOM 358 CB LEU A 24 -3.800 -5.543 -3.261 1.00 0.00 C ATOM 359 CG LEU A 24 -2.667 -4.550 -3.528 1.00 0.00 C ATOM 360 CD1 LEU A 24 -2.130 -4.702 -4.953 1.00 0.00 C ATOM 361 CD2 LEU A 24 -3.114 -3.117 -3.232 1.00 0.00 C ATOM 0 H LEU A 24 -2.959 -6.219 -0.271 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.161 -7.476 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.079 -6.008 -4.206 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.669 -4.986 -2.911 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.845 -4.777 -2.849 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.326 -3.985 -5.117 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.748 -5.713 -5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.933 -4.516 -5.666 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.291 -2.431 -3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.961 -2.861 -3.869 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.410 -3.037 -2.186 1.00 0.00 H new ATOM 372 N ALA A 25 -1.641 -7.816 -1.247 1.00 0.00 N ATOM 373 CA ALA A 25 -0.301 -8.373 -1.182 1.00 0.00 C ATOM 374 C ALA A 25 -0.014 -8.835 0.248 1.00 0.00 C ATOM 375 O ALA A 25 1.029 -8.509 0.812 1.00 0.00 O ATOM 376 CB ALA A 25 0.709 -7.334 -1.673 1.00 0.00 C ATOM 0 H ALA A 25 -2.202 -7.957 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.216 -9.243 -1.833 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.714 -7.752 -1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.479 -7.062 -2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.654 -6.447 -1.042 1.00 0.00 H new ATOM 382 N GLN A 26 -0.959 -9.588 0.794 1.00 0.00 N ATOM 383 CA GLN A 26 -0.820 -10.098 2.147 1.00 0.00 C ATOM 384 C GLN A 26 -1.754 -11.290 2.363 1.00 0.00 C ATOM 385 O GLN A 26 -1.355 -12.298 2.944 1.00 0.00 O ATOM 386 CB GLN A 26 -1.089 -8.999 3.178 1.00 0.00 C ATOM 387 CG GLN A 26 -0.259 -9.220 4.443 1.00 0.00 C ATOM 388 CD GLN A 26 1.238 -9.214 4.127 1.00 0.00 C ATOM 389 OE1 GLN A 26 1.879 -10.247 4.018 1.00 0.00 O ATOM 390 NE2 GLN A 26 1.756 -7.998 3.984 1.00 0.00 N ATOM 0 H GLN A 26 -1.823 -9.857 0.323 1.00 0.00 H new ATOM 0 HA GLN A 26 0.207 -10.436 2.283 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.851 -8.026 2.748 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.149 -8.985 3.432 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.484 -8.440 5.170 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.534 -10.170 4.901 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.162 -7.175 4.089 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.747 -7.888 3.770 1.00 0.00 H new ATOM 397 N GLN A 27 -2.979 -11.138 1.882 1.00 0.00 N ATOM 398 CA GLN A 27 -3.972 -12.189 2.015 1.00 0.00 C ATOM 399 C GLN A 27 -4.231 -12.849 0.659 1.00 0.00 C ATOM 400 O GLN A 27 -4.697 -13.986 0.597 1.00 0.00 O ATOM 401 CB GLN A 27 -5.269 -11.646 2.617 1.00 0.00 C ATOM 402 CG GLN A 27 -6.107 -12.774 3.222 1.00 0.00 C ATOM 403 CD GLN A 27 -6.337 -12.545 4.718 1.00 0.00 C ATOM 404 OE1 GLN A 27 -5.414 -12.510 5.516 1.00 0.00 O ATOM 405 NE2 GLN A 27 -7.615 -12.391 5.051 1.00 0.00 N ATOM 0 H GLN A 27 -3.306 -10.301 1.399 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.583 -12.945 2.697 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.037 -10.908 3.385 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.845 -11.133 1.847 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.066 -12.835 2.708 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.603 -13.728 3.070 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.338 -12.432 4.332 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.873 -12.232 6.025 1.00 0.00 H new ATOM 412 N GLU A 28 -3.917 -12.108 -0.394 1.00 0.00 N ATOM 413 CA GLU A 28 -4.110 -12.607 -1.744 1.00 0.00 C ATOM 414 C GLU A 28 -3.168 -13.782 -2.016 1.00 0.00 C ATOM 415 O GLU A 28 -3.499 -14.683 -2.785 1.00 0.00 O ATOM 416 CB GLU A 28 -3.908 -11.494 -2.774 1.00 0.00 C ATOM 417 CG GLU A 28 -4.983 -11.551 -3.861 1.00 0.00 C ATOM 418 CD GLU A 28 -6.324 -12.009 -3.284 1.00 0.00 C ATOM 419 OE1 GLU A 28 -6.955 -11.266 -2.518 1.00 0.00 O ATOM 0 H GLU A 28 -3.530 -11.166 -0.339 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.137 -12.961 -1.836 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.939 -10.524 -2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.921 -11.588 -3.228 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.096 -10.567 -4.317 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.671 -12.234 -4.651 1.00 0.00 H new ATOM 426 N HIS A 29 -2.012 -13.733 -1.370 1.00 0.00 N ATOM 427 CA HIS A 29 -1.019 -14.782 -1.533 1.00 0.00 C ATOM 428 C HIS A 29 -1.541 -16.082 -0.918 1.00 0.00 C ATOM 429 O HIS A 29 -1.372 -17.156 -1.494 1.00 0.00 O ATOM 430 CB HIS A 29 0.328 -14.350 -0.951 1.00 0.00 C ATOM 431 CG HIS A 29 0.464 -14.599 0.532 1.00 0.00 C ATOM 432 ND1 HIS A 29 -0.421 -14.083 1.464 1.00 0.00 N ATOM 433 CD2 HIS A 29 1.389 -15.313 1.235 1.00 0.00 C ATOM 434 CE1 HIS A 29 -0.035 -14.476 2.669 1.00 0.00 C ATOM 435 NE2 HIS A 29 1.087 -15.238 2.526 1.00 0.00 N ATOM 0 H HIS A 29 -1.741 -12.984 -0.733 1.00 0.00 H new ATOM 0 HA HIS A 29 -0.849 -14.965 -2.594 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.125 -14.880 -1.473 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.472 -13.287 -1.145 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.232 -13.500 1.258 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.226 -15.849 0.813 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.524 -14.235 3.602 1.00 0.00 H new ATOM 443 N SER A 30 -2.164 -15.941 0.242 1.00 0.00 N ATOM 444 CA SER A 30 -2.713 -17.091 0.942 1.00 0.00 C ATOM 445 C SER A 30 -4.000 -17.555 0.257 1.00 0.00 C ATOM 446 O SER A 30 -4.614 -18.534 0.679 1.00 0.00 O ATOM 447 CB SER A 30 -2.980 -16.766 2.412 1.00 0.00 C ATOM 448 OG SER A 30 -2.809 -17.905 3.251 1.00 0.00 O ATOM 0 H SER A 30 -2.301 -15.048 0.716 1.00 0.00 H new ATOM 0 HA SER A 30 -1.979 -17.896 0.905 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.306 -15.973 2.736 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.996 -16.385 2.520 1.00 0.00 H new ATOM 0 HG SER A 30 -2.987 -17.655 4.182 1.00 0.00 H new ATOM 453 N LYS A 31 -4.372 -16.829 -0.787 1.00 0.00 N ATOM 454 CA LYS A 31 -5.575 -17.154 -1.533 1.00 0.00 C ATOM 455 C LYS A 31 -5.212 -18.061 -2.711 1.00 0.00 C ATOM 456 O LYS A 31 -5.980 -18.948 -3.076 1.00 0.00 O ATOM 457 CB LYS A 31 -6.311 -15.877 -1.945 1.00 0.00 C ATOM 458 CG LYS A 31 -7.306 -16.157 -3.074 1.00 0.00 C ATOM 459 CD LYS A 31 -6.798 -15.597 -4.403 1.00 0.00 C ATOM 460 CE LYS A 31 -6.437 -14.116 -4.272 1.00 0.00 C ATOM 461 NZ LYS A 31 -7.238 -13.480 -3.202 1.00 0.00 N ATOM 0 H LYS A 31 -3.861 -16.017 -1.134 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.273 -17.710 -0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.838 -15.463 -1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.590 -15.126 -2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.465 -17.231 -3.165 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.271 -15.711 -2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.924 -16.161 -4.729 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.562 -15.722 -5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.375 -14.013 -4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.615 -13.607 -5.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.344 -12.465 -3.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.177 -13.925 -3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.756 -13.602 -2.288 1.00 0.00 H new ATOM 473 N ARG A 32 -4.039 -17.805 -3.272 1.00 0.00 N ATOM 474 CA ARG A 32 -3.563 -18.588 -4.400 1.00 0.00 C ATOM 475 C ARG A 32 -2.713 -19.762 -3.911 1.00 0.00 C ATOM 476 O ARG A 32 -1.579 -19.938 -4.352 1.00 0.00 O ATOM 477 CB ARG A 32 -2.732 -17.729 -5.355 1.00 0.00 C ATOM 478 CG ARG A 32 -3.583 -16.618 -5.975 1.00 0.00 C ATOM 479 CD ARG A 32 -3.052 -16.225 -7.355 1.00 0.00 C ATOM 480 NE ARG A 32 -3.981 -16.695 -8.407 1.00 0.00 N ATOM 481 CZ ARG A 32 -3.959 -16.264 -9.676 1.00 0.00 C ATOM 482 NH1 ARG A 32 -3.055 -15.352 -10.057 1.00 0.00 N ATOM 483 NH2 ARG A 32 -4.841 -16.746 -10.562 1.00 0.00 N ATOM 0 H ARG A 32 -3.405 -17.067 -2.967 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.436 -18.965 -4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.891 -17.291 -4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.315 -18.355 -6.143 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.617 -16.952 -6.061 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.583 -15.747 -5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.939 -15.143 -7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.064 -16.658 -7.511 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.682 -17.390 -8.150 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.384 -14.986 -9.382 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.038 -15.024 -11.023 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.529 -17.441 -10.271 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.825 -16.418 -11.528 1.00 0.00 H new ATOM 494 N LYS A 33 -3.295 -20.536 -3.007 1.00 0.00 N ATOM 495 CA LYS A 33 -2.605 -21.690 -2.454 1.00 0.00 C ATOM 496 C LYS A 33 -2.154 -22.604 -3.595 1.00 0.00 C ATOM 497 O LYS A 33 -1.050 -23.148 -3.560 1.00 0.00 O ATOM 498 CB LYS A 33 -3.482 -22.390 -1.414 1.00 0.00 C ATOM 499 CG LYS A 33 -4.900 -22.606 -1.948 1.00 0.00 C ATOM 500 CD LYS A 33 -5.939 -21.987 -1.010 1.00 0.00 C ATOM 501 CE LYS A 33 -6.500 -23.034 -0.047 1.00 0.00 C ATOM 502 NZ LYS A 33 -5.711 -23.062 1.205 1.00 0.00 N ATOM 0 H LYS A 33 -4.236 -20.387 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.707 -21.378 -1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.040 -23.350 -1.147 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.520 -21.792 -0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.990 -22.163 -2.940 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.093 -23.673 -2.057 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.485 -21.174 -0.444 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.750 -21.554 -1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.542 -22.808 0.178 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.481 -24.017 -0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.219 -23.975 1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.012 -22.292 1.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.347 -22.939 2.019 1.00 0.00 H new ATOM 512 N LEU A 34 -3.029 -22.746 -4.579 1.00 0.00 N ATOM 513 CA LEU A 34 -2.735 -23.586 -5.728 1.00 0.00 C ATOM 514 C LEU A 34 -2.639 -25.044 -5.276 1.00 0.00 C ATOM 515 O LEU A 34 -3.550 -25.833 -5.521 1.00 0.00 O ATOM 516 CB LEU A 34 -1.485 -23.082 -6.452 1.00 0.00 C ATOM 517 CG LEU A 34 -1.601 -22.941 -7.972 1.00 0.00 C ATOM 518 CD1 LEU A 34 -2.657 -21.901 -8.347 1.00 0.00 C ATOM 519 CD2 LEU A 34 -0.241 -22.631 -8.599 1.00 0.00 C ATOM 0 H LEU A 34 -3.943 -22.293 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.542 -23.531 -6.458 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.215 -22.111 -6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.663 -23.763 -6.232 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.932 -23.896 -8.380 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.719 -21.821 -9.432 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.625 -22.206 -7.950 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.381 -20.934 -7.927 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.352 -22.536 -9.679 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.144 -21.697 -8.190 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.455 -23.439 -8.375 1.00 0.00 H new HETATM 530 N NLE A 35 -1.527 -25.357 -4.628 1.00 0.00 N HETATM 531 CA NLE A 35 -1.301 -26.708 -4.140 1.00 0.00 C HETATM 532 C NLE A 35 -0.347 -26.706 -2.945 1.00 0.00 C HETATM 533 O NLE A 35 0.504 -27.586 -2.825 1.00 0.00 O HETATM 534 CB NLE A 35 -0.717 -27.575 -5.270 1.00 0.00 C HETATM 535 CG NLE A 35 0.548 -26.899 -5.830 1.00 0.00 C HETATM 536 CD NLE A 35 1.466 -27.968 -6.448 1.00 0.00 C HETATM 537 CE NLE A 35 2.452 -28.474 -5.381 1.00 0.00 C HETATM 0 HG3 NLE A 35 0.276 -26.159 -6.582 1.00 0.00 H new HETATM 0 HG2 NLE A 35 1.073 -26.368 -5.035 1.00 0.00 H new HETATM 0 HE3 NLE A 35 3.055 -27.641 -5.019 1.00 0.00 H new HETATM 0 HE2 NLE A 35 1.897 -28.908 -4.549 1.00 0.00 H new HETATM 0 HE1 NLE A 35 3.103 -29.231 -5.817 1.00 0.00 H new HETATM 0 HD3 NLE A 35 0.871 -28.797 -6.831 1.00 0.00 H new HETATM 0 HD2 NLE A 35 2.012 -27.550 -7.294 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -0.475 -28.569 -4.893 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -1.454 -27.705 -6.062 1.00 0.00 H new HETATM 0 HA NLE A 35 -2.256 -27.122 -3.815 1.00 0.00 H new HETATM 0 H NLE A 35 -1.069 -24.567 -4.173 1.00 0.00 H new ATOM 549 N GLU A 36 -0.521 -25.709 -2.090 1.00 0.00 N ATOM 550 CA GLU A 36 0.314 -25.583 -0.908 1.00 0.00 C ATOM 551 C GLU A 36 -0.307 -26.343 0.265 1.00 0.00 C ATOM 552 O GLU A 36 0.319 -27.237 0.832 1.00 0.00 O ATOM 553 CB GLU A 36 0.539 -24.112 -0.550 1.00 0.00 C ATOM 554 CG GLU A 36 1.989 -23.866 -0.129 1.00 0.00 C ATOM 555 CD GLU A 36 2.124 -23.861 1.395 1.00 0.00 C ATOM 556 OE1 GLU A 36 1.139 -23.455 2.050 1.00 0.00 O ATOM 557 OE2 GLU A 36 3.207 -24.263 1.870 1.00 0.00 O ATOM 0 H GLU A 36 -1.228 -24.981 -2.192 1.00 0.00 H new ATOM 0 HA GLU A 36 1.287 -26.023 -1.126 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.294 -23.484 -1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.132 -23.824 0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.630 -24.639 -0.552 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.331 -22.913 -0.531 1.00 0.00 H new ATOM 562 N ILE A 37 -1.532 -25.960 0.595 1.00 0.00 N ATOM 563 CA ILE A 37 -2.246 -26.593 1.690 1.00 0.00 C ATOM 564 C ILE A 37 -2.319 -28.101 1.440 1.00 0.00 C ATOM 565 O ILE A 37 -2.148 -28.556 0.311 1.00 0.00 O ATOM 566 CB ILE A 37 -3.612 -25.937 1.892 1.00 0.00 C ATOM 567 CG1 ILE A 37 -4.078 -26.074 3.343 1.00 0.00 C ATOM 568 CG2 ILE A 37 -4.639 -26.494 0.904 1.00 0.00 C ATOM 569 CD1 ILE A 37 -4.886 -24.850 3.779 1.00 0.00 C ATOM 0 H ILE A 37 -2.048 -25.218 0.122 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.709 -26.449 2.628 1.00 0.00 H new ATOM 0 HB ILE A 37 -3.513 -24.871 1.686 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -4.686 -26.972 3.450 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.214 -26.195 3.996 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -5.602 -26.011 1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.306 -26.300 -0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.742 -27.569 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.205 -24.974 4.814 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.267 -23.957 3.694 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.763 -24.746 3.140 1.00 0.00 H new ATOM 580 N ILE A 38 -2.574 -28.835 2.513 1.00 0.00 N ATOM 581 CA ILE A 38 -2.672 -30.282 2.425 1.00 0.00 C ATOM 582 C ILE A 38 -1.492 -30.820 1.612 1.00 0.00 C ATOM 583 O ILE A 38 -0.463 -31.188 2.174 1.00 0.00 O ATOM 584 CB ILE A 38 -4.038 -30.694 1.872 1.00 0.00 C ATOM 585 CG1 ILE A 38 -5.161 -30.288 2.830 1.00 0.00 C ATOM 586 CG2 ILE A 38 -4.072 -32.189 1.551 1.00 0.00 C ATOM 587 CD1 ILE A 38 -6.434 -29.930 2.060 1.00 0.00 C ATOM 0 H ILE A 38 -2.716 -28.454 3.449 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.607 -30.729 3.417 1.00 0.00 H new ATOM 0 HB ILE A 38 -4.203 -30.160 0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -5.367 -31.105 3.522 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.842 -29.435 3.430 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.054 -32.455 1.160 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.310 -32.419 0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.876 -32.760 2.458 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -7.217 -29.645 2.763 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -6.230 -29.097 1.387 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -6.763 -30.792 1.480 1.00 0.00 H new TER 598 ILE A 38