USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=4 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.181 USER MOD Single : A 10 HIS : no HD1:sc= -0.17 X(o=-0.17,f=-0.37) USER MOD Single : A 23 GLN : amide:sc= 1.1 K(o=1.1,f=-0.1) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc=-0.000331 X(o=-0.00033,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.034 K(o=-0.034,f=-2.2) USER MOD Single : A 30 SER OG : rot 180:sc= -2.62 USER MOD Single : A 31 LYS NZ :NH3+ -150:sc= -18.7! (180deg=-24.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -7.035 31.264 8.201 1.00 0.00 N ATOM 2 CA PRO A 1 -7.428 30.319 9.231 1.00 0.00 C ATOM 3 C PRO A 1 -8.437 29.304 8.690 1.00 0.00 C ATOM 4 O PRO A 1 -9.645 29.531 8.752 1.00 0.00 O ATOM 5 CB PRO A 1 -7.989 31.172 10.356 1.00 0.00 C ATOM 6 CG PRO A 1 -8.320 32.519 9.732 1.00 0.00 C ATOM 7 CD PRO A 1 -7.645 32.579 8.370 1.00 0.00 C ATOM 0 H2 PRO A 1 -7.293 30.890 7.288 1.00 0.00 H new ATOM 0 H3 PRO A 1 -6.020 31.363 8.207 1.00 0.00 H new ATOM 0 HA PRO A 1 -6.593 29.715 9.586 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -8.878 30.713 10.788 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -7.263 31.282 11.162 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -9.399 32.638 9.629 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -7.969 33.331 10.368 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -8.366 32.786 7.579 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -6.896 33.370 8.333 1.00 0.00 H new ATOM 12 N PRO A 2 -7.892 28.178 8.157 1.00 0.00 N ATOM 13 CA PRO A 2 -8.732 27.129 7.605 1.00 0.00 C ATOM 14 C PRO A 2 -9.400 26.320 8.717 1.00 0.00 C ATOM 15 O PRO A 2 -8.752 25.945 9.693 1.00 0.00 O ATOM 16 CB PRO A 2 -7.800 26.293 6.741 1.00 0.00 C ATOM 17 CG PRO A 2 -6.392 26.625 7.207 1.00 0.00 C ATOM 18 CD PRO A 2 -6.467 27.875 8.067 1.00 0.00 C ATOM 0 HA PRO A 2 -9.559 27.520 7.013 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.009 25.230 6.856 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.928 26.530 5.685 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.973 25.795 7.776 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.736 26.789 6.352 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.036 27.704 9.053 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.915 28.699 7.616 1.00 0.00 H new ATOM 23 N ILE A 3 -10.690 26.074 8.534 1.00 0.00 N ATOM 24 CA ILE A 3 -11.455 25.317 9.510 1.00 0.00 C ATOM 25 C ILE A 3 -11.672 23.895 8.988 1.00 0.00 C ATOM 26 O ILE A 3 -12.785 23.531 8.612 1.00 0.00 O ATOM 27 CB ILE A 3 -12.752 26.048 9.859 1.00 0.00 C ATOM 28 CG1 ILE A 3 -12.460 27.425 10.459 1.00 0.00 C ATOM 29 CG2 ILE A 3 -13.631 25.198 10.778 1.00 0.00 C ATOM 30 CD1 ILE A 3 -12.745 28.536 9.445 1.00 0.00 C ATOM 0 H ILE A 3 -11.224 26.386 7.723 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.902 25.234 10.446 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.312 26.209 8.938 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.071 27.575 11.349 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.418 27.475 10.775 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.547 25.742 11.010 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.881 24.262 10.278 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -13.092 24.984 11.701 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.529 29.505 9.896 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.115 28.397 8.566 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.794 28.499 9.150 1.00 0.00 H new ATOM 41 N SER A 4 -10.590 23.129 8.983 1.00 0.00 N ATOM 42 CA SER A 4 -10.648 21.755 8.514 1.00 0.00 C ATOM 43 C SER A 4 -10.759 21.727 6.988 1.00 0.00 C ATOM 44 O SER A 4 -11.845 21.531 6.445 1.00 0.00 O ATOM 45 CB SER A 4 -11.824 21.008 9.145 1.00 0.00 C ATOM 46 OG SER A 4 -11.392 19.905 9.938 1.00 0.00 O ATOM 0 H SER A 4 -9.669 23.434 9.296 1.00 0.00 H new ATOM 0 HA SER A 4 -9.729 21.252 8.814 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.400 21.696 9.764 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.490 20.651 8.360 1.00 0.00 H new ATOM 0 HG SER A 4 -12.172 19.455 10.325 1.00 0.00 H new ATOM 51 N LEU A 5 -9.620 21.926 6.341 1.00 0.00 N ATOM 52 CA LEU A 5 -9.576 21.926 4.888 1.00 0.00 C ATOM 53 C LEU A 5 -8.118 21.990 4.427 1.00 0.00 C ATOM 54 O LEU A 5 -7.757 22.843 3.617 1.00 0.00 O ATOM 55 CB LEU A 5 -10.449 23.049 4.325 1.00 0.00 C ATOM 56 CG LEU A 5 -10.148 24.457 4.843 1.00 0.00 C ATOM 57 CD1 LEU A 5 -9.733 25.385 3.699 1.00 0.00 C ATOM 58 CD2 LEU A 5 -11.332 25.016 5.634 1.00 0.00 C ATOM 0 H LEU A 5 -8.721 22.088 6.795 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.996 21.000 4.494 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.346 23.053 3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.491 22.817 4.545 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.304 24.395 5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.525 26.379 4.094 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.838 24.991 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.540 25.446 2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.091 26.018 5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -12.211 25.061 4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.539 24.368 6.486 1.00 0.00 H new ATOM 69 N ASP A 6 -7.321 21.078 4.963 1.00 0.00 N ATOM 70 CA ASP A 6 -5.911 21.020 4.617 1.00 0.00 C ATOM 71 C ASP A 6 -5.345 19.659 5.025 1.00 0.00 C ATOM 72 O ASP A 6 -4.720 18.974 4.217 1.00 0.00 O ATOM 73 CB ASP A 6 -5.118 22.102 5.352 1.00 0.00 C ATOM 74 CG ASP A 6 -4.219 22.964 4.462 1.00 0.00 C ATOM 75 OD1 ASP A 6 -4.158 22.656 3.253 1.00 0.00 O ATOM 76 OD2 ASP A 6 -3.617 23.910 5.012 1.00 0.00 O ATOM 0 H ASP A 6 -7.625 20.373 5.635 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.822 21.176 3.542 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.819 22.754 5.874 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.500 21.625 6.113 1.00 0.00 H new ATOM 80 N LEU A 7 -5.584 19.308 6.280 1.00 0.00 N ATOM 81 CA LEU A 7 -5.105 18.040 6.807 1.00 0.00 C ATOM 82 C LEU A 7 -5.980 16.906 6.268 1.00 0.00 C ATOM 83 O LEU A 7 -5.528 15.769 6.153 1.00 0.00 O ATOM 84 CB LEU A 7 -5.032 18.087 8.333 1.00 0.00 C ATOM 85 CG LEU A 7 -4.196 19.222 8.930 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.948 19.919 10.066 1.00 0.00 C ATOM 87 CD2 LEU A 7 -2.824 18.715 9.377 1.00 0.00 C ATOM 0 H LEU A 7 -6.103 19.879 6.947 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.087 17.847 6.468 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.047 18.166 8.723 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.627 17.139 8.687 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.027 19.967 8.152 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.332 20.721 10.472 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.880 20.336 9.684 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.169 19.197 10.853 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.250 19.541 9.797 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.951 17.940 10.133 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.292 18.302 8.520 1.00 0.00 H new ATOM 98 N THR A 8 -7.218 17.256 5.951 1.00 0.00 N ATOM 99 CA THR A 8 -8.161 16.283 5.427 1.00 0.00 C ATOM 100 C THR A 8 -7.694 15.767 4.066 1.00 0.00 C ATOM 101 O THR A 8 -7.445 14.573 3.902 1.00 0.00 O ATOM 102 CB THR A 8 -9.544 16.937 5.388 1.00 0.00 C ATOM 103 OG1 THR A 8 -9.273 18.302 5.081 1.00 0.00 O ATOM 104 CG2 THR A 8 -10.207 16.990 6.765 1.00 0.00 C ATOM 0 H THR A 8 -7.590 18.201 6.047 1.00 0.00 H new ATOM 0 HA THR A 8 -8.220 15.404 6.069 1.00 0.00 H new ATOM 0 HB THR A 8 -10.185 16.388 4.698 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.116 18.800 5.034 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.185 17.463 6.680 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.326 15.977 7.151 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.583 17.567 7.447 1.00 0.00 H new HETATM 112 N DPN A 9 -7.588 16.692 3.123 1.00 0.00 N HETATM 113 CA DPN A 9 -7.154 16.345 1.780 1.00 0.00 C HETATM 114 C DPN A 9 -5.877 15.503 1.816 1.00 0.00 C HETATM 115 O DPN A 9 -5.670 14.647 0.958 1.00 0.00 O HETATM 116 CB DPN A 9 -8.279 15.533 1.136 1.00 0.00 C HETATM 117 CG DPN A 9 -9.025 16.275 0.025 1.00 0.00 C HETATM 118 CD1 DPN A 9 -8.351 16.706 -1.077 1.00 0.00 C HETATM 119 CD2 DPN A 9 -10.359 16.505 0.138 1.00 0.00 C HETATM 120 CE1 DPN A 9 -9.044 17.394 -2.108 1.00 0.00 C HETATM 121 CE2 DPN A 9 -11.053 17.194 -0.894 1.00 0.00 C HETATM 122 CZ DPN A 9 -10.381 17.623 -1.994 1.00 0.00 C HETATM 0 HZ DPN A 9 -10.913 18.151 -2.786 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -12.123 17.378 -0.803 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -8.505 17.739 -2.991 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -10.898 16.161 1.021 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -7.280 16.523 -1.168 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -7.861 14.613 0.727 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -8.992 15.244 1.908 1.00 0.00 H new HETATM 0 HA DPN A 9 -6.939 17.251 1.214 1.00 0.00 H new HETATM 0 H2 DPN A 9 -8.429 17.254 3.258 1.00 0.00 H new ATOM 132 N HIS A 10 -5.054 15.776 2.819 1.00 0.00 N ATOM 133 CA HIS A 10 -3.803 15.054 2.978 1.00 0.00 C ATOM 134 C HIS A 10 -4.093 13.568 3.195 1.00 0.00 C ATOM 135 O HIS A 10 -3.275 12.716 2.852 1.00 0.00 O ATOM 136 CB HIS A 10 -2.963 15.665 4.101 1.00 0.00 C ATOM 137 CG HIS A 10 -1.887 16.609 3.620 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.765 16.179 2.933 1.00 0.00 N ATOM 139 CD2 HIS A 10 -1.774 17.964 3.731 1.00 0.00 C ATOM 140 CE1 HIS A 10 -0.017 17.235 2.651 1.00 0.00 C ATOM 141 NE2 HIS A 10 -0.644 18.340 3.147 1.00 0.00 N ATOM 0 H HIS A 10 -5.229 16.487 3.529 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.208 15.143 2.069 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.623 16.200 4.784 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.498 14.861 4.671 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.484 18.620 4.213 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.924 17.223 2.121 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.300 19.298 3.080 1.00 0.00 H new ATOM 149 N LEU A 11 -5.260 13.302 3.763 1.00 0.00 N ATOM 150 CA LEU A 11 -5.667 11.933 4.029 1.00 0.00 C ATOM 151 C LEU A 11 -5.833 11.187 2.703 1.00 0.00 C ATOM 152 O LEU A 11 -5.776 9.959 2.667 1.00 0.00 O ATOM 153 CB LEU A 11 -6.919 11.909 4.909 1.00 0.00 C ATOM 154 CG LEU A 11 -6.832 12.688 6.222 1.00 0.00 C ATOM 155 CD1 LEU A 11 -8.186 12.716 6.935 1.00 0.00 C ATOM 156 CD2 LEU A 11 -5.724 12.132 7.118 1.00 0.00 C ATOM 0 H LEU A 11 -5.936 14.011 4.046 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.896 11.409 4.595 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.753 12.305 4.330 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.156 10.871 5.141 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.570 13.720 5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.096 13.276 7.866 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.925 13.195 6.293 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.503 11.696 7.155 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.684 12.704 8.045 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.931 11.086 7.346 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.767 12.209 6.603 1.00 0.00 H new ATOM 167 N LEU A 12 -6.034 11.961 1.647 1.00 0.00 N ATOM 168 CA LEU A 12 -6.207 11.388 0.323 1.00 0.00 C ATOM 169 C LEU A 12 -4.855 11.347 -0.392 1.00 0.00 C ATOM 170 O LEU A 12 -4.742 11.773 -1.540 1.00 0.00 O ATOM 171 CB LEU A 12 -7.289 12.146 -0.451 1.00 0.00 C ATOM 172 CG LEU A 12 -8.717 12.000 0.077 1.00 0.00 C ATOM 173 CD1 LEU A 12 -9.637 13.059 -0.533 1.00 0.00 C ATOM 174 CD2 LEU A 12 -9.244 10.582 -0.154 1.00 0.00 C ATOM 0 H LEU A 12 -6.081 12.979 1.681 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.560 10.359 0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.031 13.205 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.270 11.809 -1.488 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.702 12.167 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.646 12.933 -0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.269 14.052 -0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.652 12.947 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.261 10.505 0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.242 10.363 -1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.605 9.867 0.365 1.00 0.00 H new ATOM 185 N ARG A 13 -3.862 10.831 0.318 1.00 0.00 N ATOM 186 CA ARG A 13 -2.521 10.728 -0.233 1.00 0.00 C ATOM 187 C ARG A 13 -1.536 10.279 0.847 1.00 0.00 C ATOM 188 O ARG A 13 -0.591 9.544 0.564 1.00 0.00 O ATOM 189 CB ARG A 13 -2.060 12.067 -0.811 1.00 0.00 C ATOM 190 CG ARG A 13 -2.275 13.201 0.194 1.00 0.00 C ATOM 191 CD ARG A 13 -1.725 14.524 -0.345 1.00 0.00 C ATOM 192 NE ARG A 13 -0.253 14.442 -0.478 1.00 0.00 N ATOM 193 CZ ARG A 13 0.542 15.500 -0.690 1.00 0.00 C ATOM 194 NH1 ARG A 13 0.010 16.727 -0.796 1.00 0.00 N ATOM 195 NH2 ARG A 13 1.866 15.333 -0.798 1.00 0.00 N ATOM 0 H ARG A 13 -3.959 10.480 1.271 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.547 9.989 -1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.005 12.008 -1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.609 12.280 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.339 13.305 0.408 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.783 12.955 1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.174 14.747 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.993 15.340 0.327 1.00 0.00 H new ATOM 0 HE ARG A 13 0.183 13.523 -0.404 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.999 16.854 -0.715 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.614 17.533 -0.957 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.270 14.400 -0.719 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.470 16.139 -0.959 1.00 0.00 H new ATOM 206 N GLU A 14 -1.789 10.742 2.063 1.00 0.00 N ATOM 207 CA GLU A 14 -0.935 10.396 3.187 1.00 0.00 C ATOM 208 C GLU A 14 -1.290 9.004 3.715 1.00 0.00 C ATOM 209 O GLU A 14 -0.407 8.180 3.944 1.00 0.00 O ATOM 210 CB GLU A 14 -1.037 11.446 4.295 1.00 0.00 C ATOM 211 CG GLU A 14 -0.294 12.727 3.907 1.00 0.00 C ATOM 212 CD GLU A 14 0.384 13.357 5.126 1.00 0.00 C ATOM 213 OE1 GLU A 14 -0.360 13.729 6.059 1.00 0.00 O ATOM 214 OE2 GLU A 14 1.629 13.453 5.095 1.00 0.00 O ATOM 0 H GLU A 14 -2.572 11.353 2.294 1.00 0.00 H new ATOM 0 HA GLU A 14 0.099 10.379 2.842 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.085 11.674 4.490 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.621 11.046 5.220 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.453 12.502 3.146 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.993 13.438 3.467 1.00 0.00 H new ATOM 219 N VAL A 15 -2.584 8.787 3.895 1.00 0.00 N ATOM 220 CA VAL A 15 -3.067 7.510 4.392 1.00 0.00 C ATOM 221 C VAL A 15 -3.062 6.489 3.253 1.00 0.00 C ATOM 222 O VAL A 15 -2.707 5.329 3.456 1.00 0.00 O ATOM 223 CB VAL A 15 -4.446 7.685 5.032 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.078 6.329 5.351 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.362 8.558 6.286 1.00 0.00 C ATOM 0 H VAL A 15 -3.313 9.474 3.706 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.407 7.130 5.172 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.087 8.193 4.312 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.057 6.482 5.805 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.190 5.754 4.432 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.438 5.783 6.044 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.355 8.666 6.721 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.697 8.089 7.012 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.973 9.541 6.020 1.00 0.00 H new ATOM 235 N LEU A 16 -3.460 6.958 2.079 1.00 0.00 N ATOM 236 CA LEU A 16 -3.505 6.100 0.907 1.00 0.00 C ATOM 237 C LEU A 16 -2.216 5.279 0.830 1.00 0.00 C ATOM 238 O LEU A 16 -2.242 4.109 0.454 1.00 0.00 O ATOM 239 CB LEU A 16 -3.785 6.925 -0.351 1.00 0.00 C ATOM 240 CG LEU A 16 -5.249 7.297 -0.596 1.00 0.00 C ATOM 241 CD1 LEU A 16 -5.364 8.396 -1.655 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.074 6.061 -0.960 1.00 0.00 C ATOM 0 H LEU A 16 -3.754 7.921 1.915 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.330 5.392 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.201 7.844 -0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.423 6.368 -1.215 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.661 7.698 0.330 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.414 8.642 -1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.829 9.284 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.931 8.045 -2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.111 6.352 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.672 5.609 -1.867 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.028 5.340 -0.144 1.00 0.00 H new ATOM 253 N GLU A 17 -1.118 5.927 1.194 1.00 0.00 N ATOM 254 CA GLU A 17 0.179 5.273 1.171 1.00 0.00 C ATOM 255 C GLU A 17 0.074 3.865 1.762 1.00 0.00 C ATOM 256 O GLU A 17 0.514 2.896 1.146 1.00 0.00 O ATOM 257 CB GLU A 17 1.226 6.103 1.915 1.00 0.00 C ATOM 258 CG GLU A 17 1.966 7.039 0.959 1.00 0.00 C ATOM 259 CD GLU A 17 3.480 6.923 1.140 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.969 5.772 1.118 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.117 7.987 1.296 1.00 0.00 O ATOM 0 H GLU A 17 -1.101 6.898 1.506 1.00 0.00 H new ATOM 0 HA GLU A 17 0.502 5.188 0.134 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.743 6.686 2.699 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.939 5.440 2.405 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.700 6.798 -0.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.653 8.068 1.137 1.00 0.00 H new HETATM 266 N NLE A 18 -0.513 3.798 2.948 1.00 0.00 N HETATM 267 CA NLE A 18 -0.681 2.525 3.628 1.00 0.00 C HETATM 268 C NLE A 18 -2.141 2.072 3.590 1.00 0.00 C HETATM 269 O NLE A 18 -3.027 2.850 3.237 1.00 0.00 O HETATM 270 CB NLE A 18 -0.216 2.653 5.090 1.00 0.00 C HETATM 271 CG NLE A 18 -1.191 3.563 5.858 1.00 0.00 C HETATM 272 CD NLE A 18 -0.398 4.669 6.576 1.00 0.00 C HETATM 273 CE NLE A 18 0.124 4.133 7.921 1.00 0.00 C HETATM 0 HG3 NLE A 18 -1.912 4.005 5.170 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -1.758 2.978 6.582 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -0.718 3.827 8.542 1.00 0.00 H new HETATM 0 HE2 NLE A 18 0.774 3.276 7.744 1.00 0.00 H new HETATM 0 HE1 NLE A 18 0.686 4.915 8.431 1.00 0.00 H new HETATM 0 HD3 NLE A 18 0.435 4.996 5.954 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -1.034 5.539 6.741 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -0.174 1.669 5.558 1.00 0.00 H new HETATM 0 HB2 NLE A 18 0.792 3.067 5.128 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.076 1.778 3.114 1.00 0.00 H new ATOM 285 N ALA A 19 -2.348 0.817 3.958 1.00 0.00 N ATOM 286 CA ALA A 19 -3.687 0.251 3.970 1.00 0.00 C ATOM 287 C ALA A 19 -4.046 -0.227 2.562 1.00 0.00 C ATOM 288 O ALA A 19 -5.097 -0.833 2.357 1.00 0.00 O ATOM 289 CB ALA A 19 -4.675 1.290 4.503 1.00 0.00 C ATOM 0 H ALA A 19 -1.611 0.175 4.250 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.733 -0.613 4.633 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.679 0.866 4.512 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.392 1.575 5.516 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.659 2.171 3.861 1.00 0.00 H new ATOM 295 N ARG A 20 -3.154 0.064 1.627 1.00 0.00 N ATOM 296 CA ARG A 20 -3.364 -0.330 0.244 1.00 0.00 C ATOM 297 C ARG A 20 -2.546 -1.581 -0.083 1.00 0.00 C ATOM 298 O ARG A 20 -3.027 -2.479 -0.771 1.00 0.00 O ATOM 299 CB ARG A 20 -2.967 0.795 -0.716 1.00 0.00 C ATOM 300 CG ARG A 20 -4.078 1.842 -0.821 1.00 0.00 C ATOM 301 CD ARG A 20 -4.172 2.398 -2.244 1.00 0.00 C ATOM 302 NE ARG A 20 -5.269 1.729 -2.977 1.00 0.00 N ATOM 303 CZ ARG A 20 -5.389 1.725 -4.312 1.00 0.00 C ATOM 304 NH1 ARG A 20 -4.479 2.355 -5.067 1.00 0.00 N ATOM 305 NH2 ARG A 20 -6.418 1.091 -4.891 1.00 0.00 N ATOM 0 H ARG A 20 -2.284 0.568 1.800 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.426 -0.543 0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.048 1.268 -0.368 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.759 0.380 -1.702 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.031 1.396 -0.537 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.885 2.655 -0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.348 3.473 -2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.228 2.244 -2.766 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.979 1.240 -2.432 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.696 2.837 -4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.569 2.353 -6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.110 0.611 -4.316 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.509 1.088 -5.907 1.00 0.00 H new ATOM 316 N ALA A 21 -1.323 -1.599 0.427 1.00 0.00 N ATOM 317 CA ALA A 21 -0.434 -2.726 0.198 1.00 0.00 C ATOM 318 C ALA A 21 -0.904 -3.919 1.032 1.00 0.00 C ATOM 319 O ALA A 21 -0.578 -5.063 0.723 1.00 0.00 O ATOM 320 CB ALA A 21 1.004 -2.316 0.526 1.00 0.00 C ATOM 0 H ALA A 21 -0.927 -0.852 0.997 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.457 -3.027 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.671 -3.161 0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.300 -1.484 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.066 -2.011 1.571 1.00 0.00 H new ATOM 326 N GLU A 22 -1.666 -3.610 2.072 1.00 0.00 N ATOM 327 CA GLU A 22 -2.185 -4.643 2.952 1.00 0.00 C ATOM 328 C GLU A 22 -3.392 -5.330 2.310 1.00 0.00 C ATOM 329 O GLU A 22 -3.749 -6.446 2.687 1.00 0.00 O ATOM 330 CB GLU A 22 -2.548 -4.066 4.321 1.00 0.00 C ATOM 331 CG GLU A 22 -2.696 -5.176 5.364 1.00 0.00 C ATOM 332 CD GLU A 22 -2.594 -4.613 6.782 1.00 0.00 C ATOM 333 OE1 GLU A 22 -3.516 -3.859 7.161 1.00 0.00 O ATOM 334 OE2 GLU A 22 -1.598 -4.949 7.457 1.00 0.00 O ATOM 0 H GLU A 22 -1.936 -2.659 2.324 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.405 -5.389 3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.777 -3.364 4.639 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.480 -3.505 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.656 -5.675 5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.923 -5.929 5.211 1.00 0.00 H new ATOM 339 N GLN A 23 -3.986 -4.637 1.350 1.00 0.00 N ATOM 340 CA GLN A 23 -5.145 -5.167 0.652 1.00 0.00 C ATOM 341 C GLN A 23 -4.770 -5.560 -0.778 1.00 0.00 C ATOM 342 O GLN A 23 -5.586 -5.450 -1.691 1.00 0.00 O ATOM 343 CB GLN A 23 -6.297 -4.159 0.659 1.00 0.00 C ATOM 344 CG GLN A 23 -5.984 -2.962 -0.241 1.00 0.00 C ATOM 345 CD GLN A 23 -7.180 -2.619 -1.133 1.00 0.00 C ATOM 346 OE1 GLN A 23 -7.856 -1.620 -0.951 1.00 0.00 O ATOM 347 NE2 GLN A 23 -7.401 -3.502 -2.103 1.00 0.00 N ATOM 0 H GLN A 23 -3.686 -3.713 1.039 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.483 -6.061 1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.212 -4.645 0.319 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.478 -3.815 1.677 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.724 -2.099 0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.116 -3.186 -0.861 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.795 -4.317 -2.198 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.176 -3.364 -2.752 1.00 0.00 H new ATOM 354 N LEU A 24 -3.532 -6.009 -0.929 1.00 0.00 N ATOM 355 CA LEU A 24 -3.038 -6.420 -2.232 1.00 0.00 C ATOM 356 C LEU A 24 -1.612 -6.952 -2.087 1.00 0.00 C ATOM 357 O LEU A 24 -0.772 -6.734 -2.961 1.00 0.00 O ATOM 358 CB LEU A 24 -3.169 -5.275 -3.238 1.00 0.00 C ATOM 359 CG LEU A 24 -1.908 -4.440 -3.473 1.00 0.00 C ATOM 360 CD1 LEU A 24 -1.183 -4.886 -4.743 1.00 0.00 C ATOM 361 CD2 LEU A 24 -2.236 -2.946 -3.495 1.00 0.00 C ATOM 0 H LEU A 24 -2.856 -6.097 -0.170 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.643 -7.235 -2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.488 -5.692 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.963 -4.610 -2.900 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.227 -4.608 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.291 -4.276 -4.886 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.896 -5.933 -4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.845 -4.767 -5.601 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.323 -2.375 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.945 -2.741 -4.297 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.674 -2.656 -2.540 1.00 0.00 H new ATOM 372 N ALA A 25 -1.380 -7.639 -0.979 1.00 0.00 N ATOM 373 CA ALA A 25 -0.069 -8.204 -0.709 1.00 0.00 C ATOM 374 C ALA A 25 -0.138 -9.061 0.557 1.00 0.00 C ATOM 375 O ALA A 25 0.815 -9.106 1.333 1.00 0.00 O ATOM 376 CB ALA A 25 0.960 -7.077 -0.594 1.00 0.00 C ATOM 0 H ALA A 25 -2.078 -7.817 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 25 0.246 -8.850 -1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.943 -7.501 -0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.992 -6.517 -1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.678 -6.409 0.220 1.00 0.00 H new ATOM 382 N GLN A 26 -1.275 -9.720 0.725 1.00 0.00 N ATOM 383 CA GLN A 26 -1.480 -10.572 1.884 1.00 0.00 C ATOM 384 C GLN A 26 -2.554 -11.622 1.586 1.00 0.00 C ATOM 385 O GLN A 26 -2.341 -12.813 1.809 1.00 0.00 O ATOM 386 CB GLN A 26 -1.851 -9.743 3.115 1.00 0.00 C ATOM 387 CG GLN A 26 -1.881 -10.614 4.373 1.00 0.00 C ATOM 388 CD GLN A 26 -1.351 -9.846 5.586 1.00 0.00 C ATOM 389 OE1 GLN A 26 -2.090 -9.438 6.466 1.00 0.00 O ATOM 390 NE2 GLN A 26 -0.032 -9.671 5.581 1.00 0.00 N ATOM 0 H GLN A 26 -2.063 -9.681 0.079 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.545 -11.088 2.103 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.131 -8.935 3.245 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.826 -9.280 2.966 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.901 -10.945 4.566 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.280 -11.509 4.214 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.528 -10.039 4.812 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.419 -9.169 6.346 1.00 0.00 H new ATOM 397 N GLN A 27 -3.683 -11.142 1.088 1.00 0.00 N ATOM 398 CA GLN A 27 -4.790 -12.024 0.758 1.00 0.00 C ATOM 399 C GLN A 27 -4.471 -12.824 -0.507 1.00 0.00 C ATOM 400 O GLN A 27 -4.917 -13.961 -0.656 1.00 0.00 O ATOM 401 CB GLN A 27 -6.091 -11.235 0.595 1.00 0.00 C ATOM 402 CG GLN A 27 -7.308 -12.149 0.743 1.00 0.00 C ATOM 403 CD GLN A 27 -8.211 -12.063 -0.490 1.00 0.00 C ATOM 404 OE1 GLN A 27 -8.904 -11.086 -0.717 1.00 0.00 O ATOM 405 NE2 GLN A 27 -8.164 -13.139 -1.271 1.00 0.00 N ATOM 0 H GLN A 27 -3.856 -10.154 0.905 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.930 -12.724 1.582 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.135 -10.441 1.341 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.109 -10.755 -0.383 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.979 -13.178 0.886 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.873 -11.868 1.632 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.561 -13.924 -1.023 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.730 -13.179 -2.118 1.00 0.00 H new ATOM 412 N GLU A 28 -3.703 -12.198 -1.387 1.00 0.00 N ATOM 413 CA GLU A 28 -3.321 -12.837 -2.634 1.00 0.00 C ATOM 414 C GLU A 28 -2.608 -14.162 -2.354 1.00 0.00 C ATOM 415 O GLU A 28 -2.643 -15.075 -3.177 1.00 0.00 O ATOM 416 CB GLU A 28 -2.443 -11.911 -3.479 1.00 0.00 C ATOM 417 CG GLU A 28 -2.801 -12.020 -4.962 1.00 0.00 C ATOM 418 CD GLU A 28 -4.311 -12.169 -5.154 1.00 0.00 C ATOM 419 OE1 GLU A 28 -4.896 -11.500 -6.017 1.00 0.00 O ATOM 0 H GLU A 28 -3.335 -11.255 -1.261 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.226 -13.046 -3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.568 -10.881 -3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.393 -12.167 -3.335 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.450 -11.134 -5.490 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.289 -12.876 -5.401 1.00 0.00 H new ATOM 426 N HIS A 29 -1.978 -14.224 -1.190 1.00 0.00 N ATOM 427 CA HIS A 29 -1.258 -15.422 -0.792 1.00 0.00 C ATOM 428 C HIS A 29 -2.255 -16.539 -0.474 1.00 0.00 C ATOM 429 O HIS A 29 -2.045 -17.690 -0.851 1.00 0.00 O ATOM 430 CB HIS A 29 -0.310 -15.125 0.372 1.00 0.00 C ATOM 431 CG HIS A 29 0.707 -14.049 0.075 1.00 0.00 C ATOM 432 ND1 HIS A 29 0.435 -12.700 0.221 1.00 0.00 N ATOM 433 CD2 HIS A 29 1.997 -14.137 -0.360 1.00 0.00 C ATOM 434 CE1 HIS A 29 1.520 -12.016 -0.113 1.00 0.00 C ATOM 435 NE2 HIS A 29 2.486 -12.908 -0.474 1.00 0.00 N ATOM 0 H HIS A 29 -1.951 -13.464 -0.510 1.00 0.00 H new ATOM 0 HA HIS A 29 -0.632 -15.765 -1.616 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.898 -14.825 1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.214 -16.041 0.644 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.530 -15.051 -0.575 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.621 -10.941 -0.101 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.429 -12.670 -0.781 1.00 0.00 H new ATOM 443 N SER A 30 -3.320 -16.158 0.216 1.00 0.00 N ATOM 444 CA SER A 30 -4.351 -17.112 0.589 1.00 0.00 C ATOM 445 C SER A 30 -5.208 -17.459 -0.630 1.00 0.00 C ATOM 446 O SER A 30 -6.119 -18.281 -0.539 1.00 0.00 O ATOM 447 CB SER A 30 -5.228 -16.564 1.716 1.00 0.00 C ATOM 448 OG SER A 30 -6.295 -17.450 2.042 1.00 0.00 O ATOM 0 H SER A 30 -3.491 -15.202 0.527 1.00 0.00 H new ATOM 0 HA SER A 30 -3.864 -18.017 0.953 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.616 -16.393 2.601 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.637 -15.598 1.420 1.00 0.00 H new ATOM 0 HG SER A 30 -6.830 -17.065 2.767 1.00 0.00 H new ATOM 453 N LYS A 31 -4.887 -16.814 -1.742 1.00 0.00 N ATOM 454 CA LYS A 31 -5.617 -17.045 -2.978 1.00 0.00 C ATOM 455 C LYS A 31 -4.973 -18.206 -3.737 1.00 0.00 C ATOM 456 O LYS A 31 -5.662 -18.971 -4.410 1.00 0.00 O ATOM 457 CB LYS A 31 -5.710 -15.754 -3.794 1.00 0.00 C ATOM 458 CG LYS A 31 -6.066 -16.051 -5.251 1.00 0.00 C ATOM 459 CD LYS A 31 -4.880 -15.766 -6.174 1.00 0.00 C ATOM 460 CE LYS A 31 -4.331 -14.357 -5.943 1.00 0.00 C ATOM 461 NZ LYS A 31 -5.425 -13.428 -5.582 1.00 0.00 N ATOM 0 H LYS A 31 -4.132 -16.132 -1.813 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.646 -17.335 -2.764 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.463 -15.098 -3.358 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.760 -15.222 -3.749 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.366 -17.094 -5.350 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.920 -15.444 -5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.093 -16.500 -5.998 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.190 -15.873 -7.214 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.585 -14.377 -5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.828 -14.004 -6.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.190 -12.470 -5.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.309 -13.742 -6.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.546 -13.418 -4.549 1.00 0.00 H new ATOM 473 N ARG A 32 -3.659 -18.304 -3.601 1.00 0.00 N ATOM 474 CA ARG A 32 -2.915 -19.360 -4.266 1.00 0.00 C ATOM 475 C ARG A 32 -2.665 -20.521 -3.301 1.00 0.00 C ATOM 476 O ARG A 32 -1.642 -20.556 -2.618 1.00 0.00 O ATOM 477 CB ARG A 32 -1.573 -18.842 -4.789 1.00 0.00 C ATOM 478 CG ARG A 32 -1.770 -17.626 -5.695 1.00 0.00 C ATOM 479 CD ARG A 32 -0.516 -17.354 -6.528 1.00 0.00 C ATOM 480 NE ARG A 32 -0.511 -15.948 -6.992 1.00 0.00 N ATOM 481 CZ ARG A 32 -0.036 -14.921 -6.274 1.00 0.00 C ATOM 482 NH1 ARG A 32 0.477 -15.137 -5.055 1.00 0.00 N ATOM 483 NH2 ARG A 32 -0.072 -13.679 -6.776 1.00 0.00 N ATOM 0 H ARG A 32 -3.090 -17.670 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.512 -19.706 -5.110 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.931 -18.575 -3.950 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.064 -19.632 -5.341 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.620 -17.794 -6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.005 -16.751 -5.089 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.376 -17.552 -5.933 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.485 -18.028 -7.384 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.893 -15.749 -7.916 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.506 -16.083 -4.674 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.839 -14.356 -4.508 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.461 -13.515 -7.705 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.290 -12.897 -6.229 1.00 0.00 H new ATOM 494 N LYS A 33 -3.616 -21.442 -3.276 1.00 0.00 N ATOM 495 CA LYS A 33 -3.512 -22.602 -2.406 1.00 0.00 C ATOM 496 C LYS A 33 -3.606 -22.150 -0.947 1.00 0.00 C ATOM 497 O LYS A 33 -2.606 -22.138 -0.231 1.00 0.00 O ATOM 498 CB LYS A 33 -2.244 -23.397 -2.723 1.00 0.00 C ATOM 499 CG LYS A 33 -1.996 -24.477 -1.667 1.00 0.00 C ATOM 500 CD LYS A 33 -0.553 -24.428 -1.161 1.00 0.00 C ATOM 501 CE LYS A 33 0.340 -25.382 -1.957 1.00 0.00 C ATOM 502 NZ LYS A 33 1.747 -24.923 -1.924 1.00 0.00 N ATOM 0 H LYS A 33 -4.463 -21.409 -3.844 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.342 -23.286 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.336 -23.859 -3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.389 -22.723 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.683 -24.339 -0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.203 -25.460 -2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.169 -23.411 -1.243 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.525 -24.695 -0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.269 -26.387 -1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.006 -25.438 -2.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.340 -25.581 -2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.812 -23.972 -2.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.079 -24.892 -0.939 1.00 0.00 H new ATOM 512 N LEU A 34 -4.817 -21.788 -0.550 1.00 0.00 N ATOM 513 CA LEU A 34 -5.055 -21.337 0.811 1.00 0.00 C ATOM 514 C LEU A 34 -4.586 -22.414 1.790 1.00 0.00 C ATOM 515 O LEU A 34 -3.620 -22.211 2.525 1.00 0.00 O ATOM 516 CB LEU A 34 -6.520 -20.936 0.993 1.00 0.00 C ATOM 517 CG LEU A 34 -6.877 -20.293 2.336 1.00 0.00 C ATOM 518 CD1 LEU A 34 -8.195 -19.521 2.241 1.00 0.00 C ATOM 519 CD2 LEU A 34 -6.902 -21.336 3.454 1.00 0.00 C ATOM 0 H LEU A 34 -5.644 -21.798 -1.147 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.474 -20.439 1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.788 -20.241 0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.138 -21.824 0.862 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.099 -19.572 2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.425 -19.074 3.208 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.103 -18.735 1.491 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.996 -20.203 1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.158 -20.853 4.397 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.646 -22.099 3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.920 -21.801 3.540 1.00 0.00 H new HETATM 530 N NLE A 35 -5.290 -23.536 1.769 1.00 0.00 N HETATM 531 CA NLE A 35 -4.957 -24.645 2.647 1.00 0.00 C HETATM 532 C NLE A 35 -4.977 -25.972 1.885 1.00 0.00 C HETATM 533 O NLE A 35 -5.360 -27.002 2.437 1.00 0.00 O HETATM 534 CB NLE A 35 -5.958 -24.702 3.814 1.00 0.00 C HETATM 535 CG NLE A 35 -7.359 -25.033 3.269 1.00 0.00 C HETATM 536 CD NLE A 35 -8.015 -26.100 4.163 1.00 0.00 C HETATM 537 CE NLE A 35 -7.928 -27.472 3.470 1.00 0.00 C HETATM 0 HG3 NLE A 35 -7.974 -24.134 3.246 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -7.286 -25.396 2.244 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -8.448 -27.430 2.513 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -6.882 -27.730 3.304 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -8.392 -28.229 4.102 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -7.515 -26.137 5.131 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -9.057 -25.841 4.352 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -5.649 -25.457 4.536 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -5.976 -23.747 4.339 1.00 0.00 H new HETATM 0 HA NLE A 35 -3.951 -24.486 3.034 1.00 0.00 H new HETATM 0 H NLE A 35 -5.497 -23.709 0.785 1.00 0.00 H new ATOM 549 N GLU A 36 -4.561 -25.903 0.629 1.00 0.00 N ATOM 550 CA GLU A 36 -4.527 -27.087 -0.214 1.00 0.00 C ATOM 551 C GLU A 36 -3.267 -27.905 0.073 1.00 0.00 C ATOM 552 O GLU A 36 -3.342 -29.115 0.284 1.00 0.00 O ATOM 553 CB GLU A 36 -4.610 -26.709 -1.693 1.00 0.00 C ATOM 554 CG GLU A 36 -5.660 -27.555 -2.417 1.00 0.00 C ATOM 555 CD GLU A 36 -5.006 -28.720 -3.163 1.00 0.00 C ATOM 556 OE1 GLU A 36 -4.179 -28.430 -4.053 1.00 0.00 O ATOM 557 OE2 GLU A 36 -5.350 -29.873 -2.826 1.00 0.00 O ATOM 0 H GLU A 36 -4.245 -25.046 0.175 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.397 -27.701 0.019 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.860 -25.652 -1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.637 -26.850 -2.163 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.382 -27.939 -1.697 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.212 -26.932 -3.121 1.00 0.00 H new ATOM 562 N ILE A 37 -2.137 -27.214 0.071 1.00 0.00 N ATOM 563 CA ILE A 37 -0.862 -27.862 0.327 1.00 0.00 C ATOM 564 C ILE A 37 -0.558 -28.847 -0.803 1.00 0.00 C ATOM 565 O ILE A 37 -1.473 -29.360 -1.447 1.00 0.00 O ATOM 566 CB ILE A 37 -0.856 -28.501 1.718 1.00 0.00 C ATOM 567 CG1 ILE A 37 -0.664 -27.444 2.807 1.00 0.00 C ATOM 568 CG2 ILE A 37 0.193 -29.612 1.807 1.00 0.00 C ATOM 569 CD1 ILE A 37 0.613 -26.634 2.566 1.00 0.00 C ATOM 0 H ILE A 37 -2.078 -26.211 -0.104 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.057 -27.128 0.334 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.829 -28.962 1.885 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.525 -26.776 2.826 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.614 -27.927 3.783 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.176 -30.049 2.805 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.030 -30.383 1.070 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.181 -29.196 1.610 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.726 -25.890 3.354 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.474 -27.302 2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.549 -26.133 1.600 1.00 0.00 H new ATOM 580 N ILE A 38 0.728 -29.082 -1.011 1.00 0.00 N ATOM 581 CA ILE A 38 1.164 -29.997 -2.052 1.00 0.00 C ATOM 582 C ILE A 38 0.527 -31.369 -1.820 1.00 0.00 C ATOM 583 O ILE A 38 -0.130 -31.909 -2.708 1.00 0.00 O ATOM 584 CB ILE A 38 2.691 -30.034 -2.129 1.00 0.00 C ATOM 585 CG1 ILE A 38 3.252 -28.680 -2.571 1.00 0.00 C ATOM 586 CG2 ILE A 38 3.169 -31.174 -3.032 1.00 0.00 C ATOM 587 CD1 ILE A 38 3.913 -27.951 -1.400 1.00 0.00 C ATOM 0 H ILE A 38 1.484 -28.654 -0.476 1.00 0.00 H new ATOM 0 HA ILE A 38 0.827 -29.650 -3.029 1.00 0.00 H new ATOM 0 HB ILE A 38 3.077 -30.232 -1.129 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.979 -28.827 -3.369 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.450 -28.066 -2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.258 -31.177 -3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.817 -32.126 -2.634 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.773 -31.032 -4.037 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.303 -26.992 -1.742 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.177 -27.784 -0.613 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.731 -28.557 -1.009 1.00 0.00 H new TER 598 ILE A 38