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 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 H : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.312 X(o=-0.31,f=0) USER MOD Single : A 26 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.41) USER MOD Single : A 27 GLN : amide:sc=-0.00864 X(o=-0.0086,f=0) USER MOD Single : A 29 HIS : no HE2:sc= -0.494 K(o=-0.49,f=-5.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -127:sc= -20.2! (180deg=-23.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.451 26.321 3.991 1.00 0.00 N ATOM 2 CA PRO A 1 2.588 24.983 4.540 1.00 0.00 C ATOM 3 C PRO A 1 1.861 24.864 5.881 1.00 0.00 C ATOM 4 O PRO A 1 1.603 25.867 6.544 1.00 0.00 O ATOM 5 CB PRO A 1 4.087 24.757 4.655 1.00 0.00 C ATOM 6 CG PRO A 1 4.721 26.138 4.606 1.00 0.00 C ATOM 7 CD PRO A 1 3.667 27.118 4.118 1.00 0.00 C ATOM 0 H2 PRO A 1 1.686 26.800 4.465 1.00 0.00 H new ATOM 0 H3 PRO A 1 2.196 26.254 3.006 1.00 0.00 H new ATOM 0 HA PRO A 1 2.131 24.220 3.910 1.00 0.00 H new ATOM 0 HB2 PRO A 1 4.335 24.246 5.585 1.00 0.00 H new ATOM 0 HB3 PRO A 1 4.451 24.131 3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 1 5.083 26.427 5.593 1.00 0.00 H new ATOM 0 HG3 PRO A 1 5.582 26.139 3.938 1.00 0.00 H new ATOM 0 HD2 PRO A 1 3.531 27.938 4.824 1.00 0.00 H new ATOM 0 HD3 PRO A 1 3.951 27.562 3.164 1.00 0.00 H new ATOM 12 N PRO A 2 1.541 23.594 6.250 1.00 0.00 N ATOM 13 CA PRO A 2 0.848 23.331 7.499 1.00 0.00 C ATOM 14 C PRO A 2 1.795 23.475 8.693 1.00 0.00 C ATOM 15 O PRO A 2 2.942 23.036 8.637 1.00 0.00 O ATOM 16 CB PRO A 2 0.291 21.924 7.351 1.00 0.00 C ATOM 17 CG PRO A 2 1.080 21.280 6.223 1.00 0.00 C ATOM 18 CD PRO A 2 1.829 22.382 5.490 1.00 0.00 C ATOM 0 HA PRO A 2 0.047 24.045 7.694 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.403 21.360 8.277 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.774 21.948 7.119 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.778 20.542 6.618 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.412 20.754 5.541 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.900 22.180 5.458 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.491 22.472 4.458 1.00 0.00 H new ATOM 23 N ILE A 3 1.278 24.094 9.744 1.00 0.00 N ATOM 24 CA ILE A 3 2.063 24.304 10.949 1.00 0.00 C ATOM 25 C ILE A 3 1.263 23.828 12.163 1.00 0.00 C ATOM 26 O ILE A 3 1.160 24.541 13.161 1.00 0.00 O ATOM 27 CB ILE A 3 2.520 25.761 11.045 1.00 0.00 C ATOM 28 CG1 ILE A 3 3.692 25.905 12.018 1.00 0.00 C ATOM 29 CG2 ILE A 3 1.352 26.678 11.414 1.00 0.00 C ATOM 30 CD1 ILE A 3 4.541 27.131 11.675 1.00 0.00 C ATOM 0 H ILE A 3 0.326 24.457 9.786 1.00 0.00 H new ATOM 0 HA ILE A 3 2.977 23.710 10.916 1.00 0.00 H new ATOM 0 HB ILE A 3 2.877 26.073 10.063 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.315 25.993 13.037 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.311 25.008 11.983 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.703 27.708 11.476 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.577 26.604 10.651 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.943 26.376 12.378 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.367 27.211 12.381 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.936 27.029 10.664 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.925 28.028 11.735 1.00 0.00 H new ATOM 41 N SER A 4 0.716 22.628 12.039 1.00 0.00 N ATOM 42 CA SER A 4 -0.071 22.050 13.114 1.00 0.00 C ATOM 43 C SER A 4 -1.410 22.782 13.234 1.00 0.00 C ATOM 44 O SER A 4 -1.652 23.480 14.217 1.00 0.00 O ATOM 45 CB SER A 4 0.685 22.104 14.442 1.00 0.00 C ATOM 46 OG SER A 4 2.019 21.619 14.317 1.00 0.00 O ATOM 0 H SER A 4 0.802 22.040 11.210 1.00 0.00 H new ATOM 0 HA SER A 4 -0.257 21.003 12.876 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.705 23.131 14.806 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.152 21.512 15.187 1.00 0.00 H new ATOM 0 HG SER A 4 2.469 21.672 15.186 1.00 0.00 H new ATOM 51 N LEU A 5 -2.243 22.598 12.220 1.00 0.00 N ATOM 52 CA LEU A 5 -3.549 23.233 12.201 1.00 0.00 C ATOM 53 C LEU A 5 -4.629 22.163 12.027 1.00 0.00 C ATOM 54 O LEU A 5 -5.653 22.193 12.707 1.00 0.00 O ATOM 55 CB LEU A 5 -3.594 24.333 11.138 1.00 0.00 C ATOM 56 CG LEU A 5 -3.412 23.873 9.690 1.00 0.00 C ATOM 57 CD1 LEU A 5 -4.075 24.849 8.717 1.00 0.00 C ATOM 58 CD2 LEU A 5 -1.933 23.657 9.366 1.00 0.00 C ATOM 0 H LEU A 5 -2.038 22.018 11.406 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.745 23.732 13.150 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.551 24.849 11.217 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.818 25.064 11.367 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.912 22.912 9.572 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.931 24.498 7.695 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.142 24.909 8.933 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.626 25.836 8.829 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.831 23.330 8.331 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.389 24.591 9.507 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.523 22.895 10.029 1.00 0.00 H new ATOM 69 N ASP A 6 -4.362 21.244 11.109 1.00 0.00 N ATOM 70 CA ASP A 6 -5.299 20.167 10.837 1.00 0.00 C ATOM 71 C ASP A 6 -4.619 18.825 11.114 1.00 0.00 C ATOM 72 O ASP A 6 -5.046 18.079 11.994 1.00 0.00 O ATOM 73 CB ASP A 6 -5.741 20.179 9.372 1.00 0.00 C ATOM 74 CG ASP A 6 -7.253 20.093 9.153 1.00 0.00 C ATOM 75 OD1 ASP A 6 -7.958 20.964 9.706 1.00 0.00 O ATOM 76 OD2 ASP A 6 -7.670 19.157 8.436 1.00 0.00 O ATOM 0 H ASP A 6 -3.512 21.223 10.546 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.170 20.307 11.478 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.372 21.092 8.904 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.266 19.343 8.858 1.00 0.00 H new ATOM 80 N LEU A 7 -3.574 18.557 10.346 1.00 0.00 N ATOM 81 CA LEU A 7 -2.831 17.317 10.497 1.00 0.00 C ATOM 82 C LEU A 7 -3.716 16.143 10.075 1.00 0.00 C ATOM 83 O LEU A 7 -3.365 14.985 10.296 1.00 0.00 O ATOM 84 CB LEU A 7 -2.281 17.193 11.919 1.00 0.00 C ATOM 85 CG LEU A 7 -1.525 18.410 12.455 1.00 0.00 C ATOM 86 CD1 LEU A 7 -2.477 19.381 13.157 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.370 17.983 13.363 1.00 0.00 C ATOM 0 H LEU A 7 -3.223 19.178 9.616 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.960 17.312 9.841 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.112 16.982 12.592 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.615 16.331 11.955 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.089 18.941 11.609 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.914 20.237 13.529 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.234 19.723 12.451 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.962 18.875 13.992 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.150 18.868 13.730 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.762 17.416 14.207 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.325 17.361 12.799 1.00 0.00 H new ATOM 98 N THR A 8 -4.848 16.482 9.475 1.00 0.00 N ATOM 99 CA THR A 8 -5.786 15.470 9.019 1.00 0.00 C ATOM 100 C THR A 8 -5.547 15.147 7.542 1.00 0.00 C ATOM 101 O THR A 8 -5.505 13.980 7.157 1.00 0.00 O ATOM 102 CB THR A 8 -7.201 15.972 9.311 1.00 0.00 C ATOM 103 OG1 THR A 8 -7.222 16.148 10.725 1.00 0.00 O ATOM 104 CG2 THR A 8 -8.266 14.904 9.053 1.00 0.00 C ATOM 0 H THR A 8 -5.137 17.443 9.294 1.00 0.00 H new ATOM 0 HA THR A 8 -5.643 14.529 9.551 1.00 0.00 H new ATOM 0 HB THR A 8 -7.409 16.848 8.697 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.104 16.474 11.001 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.252 15.312 9.276 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.228 14.597 8.008 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.078 14.041 9.692 1.00 0.00 H new HETATM 112 N DPN A 9 -5.398 16.203 6.757 1.00 0.00 N HETATM 113 CA DPN A 9 -5.166 16.047 5.331 1.00 0.00 C HETATM 114 C DPN A 9 -3.829 15.350 5.066 1.00 0.00 C HETATM 115 O DPN A 9 -3.610 14.812 3.982 1.00 0.00 O HETATM 116 CB DPN A 9 -6.304 15.187 4.778 1.00 0.00 C HETATM 117 CG DPN A 9 -7.165 15.895 3.729 1.00 0.00 C HETATM 118 CD1 DPN A 9 -6.771 15.917 2.427 1.00 0.00 C HETATM 119 CD2 DPN A 9 -8.324 16.501 4.098 1.00 0.00 C HETATM 120 CE1 DPN A 9 -7.572 16.574 1.455 1.00 0.00 C HETATM 121 CE2 DPN A 9 -9.125 17.158 3.126 1.00 0.00 C HETATM 122 CZ DPN A 9 -8.732 17.180 1.825 1.00 0.00 C HETATM 0 HZ DPN A 9 -9.346 17.683 1.078 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -10.054 17.644 3.423 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -7.257 16.592 0.412 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -8.639 16.483 5.141 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -5.842 15.431 2.130 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -5.882 14.284 4.338 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -6.942 14.871 5.604 1.00 0.00 H new HETATM 0 HA DPN A 9 -5.134 17.025 4.851 1.00 0.00 H new ATOM 132 N HIS A 10 -2.971 15.384 6.075 1.00 0.00 N ATOM 133 CA HIS A 10 -1.663 14.764 5.965 1.00 0.00 C ATOM 134 C HIS A 10 -1.713 13.351 6.552 1.00 0.00 C ATOM 135 O HIS A 10 -0.675 12.728 6.771 1.00 0.00 O ATOM 136 CB HIS A 10 -0.589 15.638 6.616 1.00 0.00 C ATOM 137 CG HIS A 10 0.446 16.162 5.650 1.00 0.00 C ATOM 138 ND1 HIS A 10 1.374 15.344 5.029 1.00 0.00 N ATOM 139 CD2 HIS A 10 0.690 17.428 5.205 1.00 0.00 C ATOM 140 CE1 HIS A 10 2.137 16.096 4.249 1.00 0.00 C ATOM 141 NE2 HIS A 10 1.711 17.387 4.359 1.00 0.00 N ATOM 0 H HIS A 10 -3.157 15.832 6.973 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.388 14.675 4.914 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.072 16.482 7.108 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.087 15.061 7.392 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.144 18.314 5.493 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.953 15.748 3.634 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.111 18.188 3.871 1.00 0.00 H new ATOM 149 N LEU A 11 -2.932 12.887 6.790 1.00 0.00 N ATOM 150 CA LEU A 11 -3.131 11.561 7.346 1.00 0.00 C ATOM 151 C LEU A 11 -3.815 10.673 6.304 1.00 0.00 C ATOM 152 O LEU A 11 -3.537 9.477 6.225 1.00 0.00 O ATOM 153 CB LEU A 11 -3.888 11.645 8.673 1.00 0.00 C ATOM 154 CG LEU A 11 -5.385 11.336 8.613 1.00 0.00 C ATOM 155 CD1 LEU A 11 -5.632 9.826 8.593 1.00 0.00 C ATOM 156 CD2 LEU A 11 -6.135 12.024 9.755 1.00 0.00 C ATOM 0 H LEU A 11 -3.791 13.407 6.608 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.172 11.098 7.580 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.423 10.956 9.378 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.761 12.649 9.078 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.779 11.740 7.681 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.704 9.633 8.550 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.150 9.390 7.718 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.218 9.378 9.496 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.197 11.787 9.688 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.745 11.673 10.710 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.999 13.103 9.682 1.00 0.00 H new ATOM 167 N LEU A 12 -4.695 11.291 5.532 1.00 0.00 N ATOM 168 CA LEU A 12 -5.420 10.572 4.498 1.00 0.00 C ATOM 169 C LEU A 12 -4.423 9.988 3.495 1.00 0.00 C ATOM 170 O LEU A 12 -3.971 8.855 3.653 1.00 0.00 O ATOM 171 CB LEU A 12 -6.479 11.473 3.860 1.00 0.00 C ATOM 172 CG LEU A 12 -7.610 11.936 4.780 1.00 0.00 C ATOM 173 CD1 LEU A 12 -8.682 12.691 3.994 1.00 0.00 C ATOM 174 CD2 LEU A 12 -8.195 10.759 5.562 1.00 0.00 C ATOM 0 H LEU A 12 -4.923 12.283 5.601 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.967 9.734 4.929 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.982 12.355 3.457 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.919 10.941 3.016 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.195 12.633 5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.474 13.009 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.237 13.566 3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.100 12.037 3.229 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.997 11.115 6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.591 10.020 4.865 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.414 10.302 6.170 1.00 0.00 H new ATOM 185 N ARG A 13 -4.111 10.787 2.486 1.00 0.00 N ATOM 186 CA ARG A 13 -3.176 10.363 1.458 1.00 0.00 C ATOM 187 C ARG A 13 -1.977 9.652 2.090 1.00 0.00 C ATOM 188 O ARG A 13 -1.384 8.766 1.477 1.00 0.00 O ATOM 189 CB ARG A 13 -2.679 11.557 0.639 1.00 0.00 C ATOM 190 CG ARG A 13 -1.806 12.480 1.492 1.00 0.00 C ATOM 191 CD ARG A 13 -1.191 13.592 0.642 1.00 0.00 C ATOM 192 NE ARG A 13 -2.242 14.543 0.213 1.00 0.00 N ATOM 193 CZ ARG A 13 -2.003 15.805 -0.167 1.00 0.00 C ATOM 194 NH1 ARG A 13 -0.748 16.277 -0.174 1.00 0.00 N ATOM 195 NH2 ARG A 13 -3.018 16.597 -0.540 1.00 0.00 N ATOM 0 H ARG A 13 -4.489 11.726 2.358 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.702 9.676 0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.109 11.202 -0.220 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.530 12.114 0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.405 12.917 2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.014 11.901 1.967 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.426 14.117 1.214 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.699 13.163 -0.231 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.208 14.217 0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.025 15.675 0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.566 17.238 -0.463 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.973 16.239 -0.535 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.835 17.558 -0.829 1.00 0.00 H new ATOM 206 N GLU A 14 -1.659 10.067 3.307 1.00 0.00 N ATOM 207 CA GLU A 14 -0.542 9.481 4.029 1.00 0.00 C ATOM 208 C GLU A 14 -0.857 8.033 4.410 1.00 0.00 C ATOM 209 O GLU A 14 -0.110 7.119 4.065 1.00 0.00 O ATOM 210 CB GLU A 14 -0.193 10.310 5.266 1.00 0.00 C ATOM 211 CG GLU A 14 1.274 10.117 5.659 1.00 0.00 C ATOM 212 CD GLU A 14 1.399 9.727 7.132 1.00 0.00 C ATOM 213 OE1 GLU A 14 0.602 8.866 7.561 1.00 0.00 O ATOM 214 OE2 GLU A 14 2.291 10.300 7.796 1.00 0.00 O ATOM 0 H GLU A 14 -2.155 10.802 3.812 1.00 0.00 H new ATOM 0 HA GLU A 14 0.329 9.482 3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.384 11.365 5.067 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.837 10.020 6.096 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.723 9.344 5.035 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.828 11.037 5.474 1.00 0.00 H new ATOM 219 N VAL A 15 -1.966 7.869 5.117 1.00 0.00 N ATOM 220 CA VAL A 15 -2.390 6.548 5.549 1.00 0.00 C ATOM 221 C VAL A 15 -2.853 5.743 4.333 1.00 0.00 C ATOM 222 O VAL A 15 -2.431 4.604 4.141 1.00 0.00 O ATOM 223 CB VAL A 15 -3.466 6.671 6.629 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.159 5.328 6.869 1.00 0.00 C ATOM 225 CG2 VAL A 15 -2.878 7.224 7.929 1.00 0.00 C ATOM 0 H VAL A 15 -2.584 8.629 5.401 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.557 6.008 5.999 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.217 7.377 6.274 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.919 5.444 7.641 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.629 4.991 5.945 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.423 4.591 7.192 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.664 7.301 8.680 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.097 6.554 8.289 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.453 8.211 7.745 1.00 0.00 H new ATOM 235 N LEU A 16 -3.715 6.367 3.543 1.00 0.00 N ATOM 236 CA LEU A 16 -4.239 5.722 2.351 1.00 0.00 C ATOM 237 C LEU A 16 -3.090 5.069 1.581 1.00 0.00 C ATOM 238 O LEU A 16 -3.265 4.011 0.978 1.00 0.00 O ATOM 239 CB LEU A 16 -5.050 6.716 1.518 1.00 0.00 C ATOM 240 CG LEU A 16 -6.455 7.036 2.034 1.00 0.00 C ATOM 241 CD1 LEU A 16 -7.028 8.270 1.334 1.00 0.00 C ATOM 242 CD2 LEU A 16 -7.377 5.823 1.904 1.00 0.00 C ATOM 0 H LEU A 16 -4.063 7.312 3.705 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.933 4.926 2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.488 7.648 1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.137 6.324 0.505 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.383 7.272 3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.027 8.476 1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.383 9.128 1.523 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.083 8.087 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.369 6.078 2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.448 5.531 0.856 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.972 4.994 2.485 1.00 0.00 H new ATOM 253 N GLU A 17 -1.941 5.725 1.629 1.00 0.00 N ATOM 254 CA GLU A 17 -0.762 5.221 0.943 1.00 0.00 C ATOM 255 C GLU A 17 -0.550 3.742 1.271 1.00 0.00 C ATOM 256 O GLU A 17 -0.440 2.913 0.368 1.00 0.00 O ATOM 257 CB GLU A 17 0.476 6.046 1.303 1.00 0.00 C ATOM 258 CG GLU A 17 1.228 6.483 0.045 1.00 0.00 C ATOM 259 CD GLU A 17 2.697 6.061 0.109 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.249 6.094 1.231 1.00 0.00 O ATOM 261 OE2 GLU A 17 3.235 5.714 -0.964 1.00 0.00 O ATOM 0 H GLU A 17 -1.800 6.601 2.132 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.921 5.316 -0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.178 6.924 1.876 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.137 5.458 1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.758 6.044 -0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.161 7.565 -0.065 1.00 0.00 H new HETATM 266 N NLE A 18 -0.499 3.456 2.564 1.00 0.00 N HETATM 267 CA NLE A 18 -0.302 2.090 3.020 1.00 0.00 C HETATM 268 C NLE A 18 -1.641 1.413 3.315 1.00 0.00 C HETATM 269 O NLE A 18 -1.799 0.767 4.349 1.00 0.00 O HETATM 270 CB NLE A 18 0.570 2.089 4.288 1.00 0.00 C HETATM 271 CG NLE A 18 -0.215 2.726 5.448 1.00 0.00 C HETATM 272 CD NLE A 18 0.585 3.912 6.015 1.00 0.00 C HETATM 273 CE NLE A 18 1.467 3.425 7.179 1.00 0.00 C HETATM 0 HG3 NLE A 18 -1.191 3.065 5.099 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -0.395 1.987 6.229 1.00 0.00 H new HETATM 0 HE3 NLE A 18 0.836 3.004 7.962 1.00 0.00 H new HETATM 0 HE2 NLE A 18 2.156 2.661 6.819 1.00 0.00 H new HETATM 0 HE1 NLE A 18 2.034 4.264 7.582 1.00 0.00 H new HETATM 0 HD3 NLE A 18 1.205 4.353 5.234 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -0.094 4.691 6.361 1.00 0.00 H new HETATM 0 HB3 NLE A 18 0.857 1.069 4.545 1.00 0.00 H new HETATM 0 HB2 NLE A 18 1.491 2.644 4.110 1.00 0.00 H new HETATM 0 HA NLE A 18 0.198 1.531 2.229 1.00 0.00 H new ATOM 285 N ALA A 19 -2.571 1.583 2.387 1.00 0.00 N ATOM 286 CA ALA A 19 -3.892 0.996 2.535 1.00 0.00 C ATOM 287 C ALA A 19 -4.302 0.335 1.217 1.00 0.00 C ATOM 288 O ALA A 19 -5.452 -0.070 1.053 1.00 0.00 O ATOM 289 CB ALA A 19 -4.884 2.073 2.980 1.00 0.00 C ATOM 0 H ALA A 19 -2.436 2.119 1.530 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.884 0.223 3.304 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.875 1.632 3.091 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.564 2.490 3.935 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.921 2.865 2.232 1.00 0.00 H new ATOM 295 N ARG A 20 -3.339 0.247 0.311 1.00 0.00 N ATOM 296 CA ARG A 20 -3.586 -0.358 -0.987 1.00 0.00 C ATOM 297 C ARG A 20 -2.684 -1.577 -1.184 1.00 0.00 C ATOM 298 O ARG A 20 -3.119 -2.594 -1.724 1.00 0.00 O ATOM 299 CB ARG A 20 -3.334 0.643 -2.117 1.00 0.00 C ATOM 300 CG ARG A 20 -4.479 1.652 -2.223 1.00 0.00 C ATOM 301 CD ARG A 20 -5.466 1.248 -3.319 1.00 0.00 C ATOM 302 NE ARG A 20 -6.833 1.683 -2.957 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.821 1.875 -3.842 1.00 0.00 C ATOM 304 NH1 ARG A 20 -7.599 1.672 -5.148 1.00 0.00 N ATOM 305 NH2 ARG A 20 -9.030 2.271 -3.420 1.00 0.00 N ATOM 0 H ARG A 20 -2.387 0.584 0.450 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.631 -0.667 -1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.396 1.169 -1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.226 0.110 -3.062 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.999 1.719 -1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.077 2.642 -2.438 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.172 1.697 -4.268 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.445 0.167 -3.458 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.036 1.847 -1.971 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.678 1.371 -5.468 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.351 1.818 -5.822 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.198 2.426 -2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.782 2.417 -4.093 1.00 0.00 H new ATOM 316 N ALA A 21 -1.446 -1.438 -0.734 1.00 0.00 N ATOM 317 CA ALA A 21 -0.480 -2.516 -0.855 1.00 0.00 C ATOM 318 C ALA A 21 -0.930 -3.696 0.007 1.00 0.00 C ATOM 319 O ALA A 21 -0.842 -4.848 -0.416 1.00 0.00 O ATOM 320 CB ALA A 21 0.908 -2.004 -0.464 1.00 0.00 C ATOM 0 H ALA A 21 -1.090 -0.595 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.420 -2.864 -1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.633 -2.813 -0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.193 -1.185 -1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.888 -1.649 0.566 1.00 0.00 H new ATOM 326 N GLU A 22 -1.402 -3.370 1.201 1.00 0.00 N ATOM 327 CA GLU A 22 -1.866 -4.390 2.127 1.00 0.00 C ATOM 328 C GLU A 22 -3.130 -5.062 1.585 1.00 0.00 C ATOM 329 O GLU A 22 -3.496 -6.150 2.027 1.00 0.00 O ATOM 330 CB GLU A 22 -2.112 -3.799 3.516 1.00 0.00 C ATOM 331 CG GLU A 22 -1.386 -4.609 4.592 1.00 0.00 C ATOM 332 CD GLU A 22 -1.221 -3.791 5.875 1.00 0.00 C ATOM 333 OE1 GLU A 22 -0.293 -2.954 5.900 1.00 0.00 O ATOM 334 OE2 GLU A 22 -2.027 -4.022 6.803 1.00 0.00 O ATOM 0 H GLU A 22 -1.473 -2.414 1.549 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.088 -5.147 2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.769 -2.765 3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.182 -3.786 3.725 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.945 -5.520 4.806 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.407 -4.916 4.223 1.00 0.00 H new ATOM 339 N GLN A 23 -3.762 -4.386 0.638 1.00 0.00 N ATOM 340 CA GLN A 23 -4.977 -4.904 0.033 1.00 0.00 C ATOM 341 C GLN A 23 -4.650 -5.639 -1.269 1.00 0.00 C ATOM 342 O GLN A 23 -5.483 -5.713 -2.170 1.00 0.00 O ATOM 343 CB GLN A 23 -5.989 -3.783 -0.212 1.00 0.00 C ATOM 344 CG GLN A 23 -6.786 -3.478 1.059 1.00 0.00 C ATOM 345 CD GLN A 23 -8.223 -3.076 0.721 1.00 0.00 C ATOM 346 OE1 GLN A 23 -9.179 -3.505 1.348 1.00 0.00 O ATOM 347 NE2 GLN A 23 -8.322 -2.229 -0.299 1.00 0.00 N ATOM 0 H GLN A 23 -3.456 -3.484 0.274 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.430 -5.614 0.726 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.469 -2.885 -0.544 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.670 -4.071 -1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.793 -4.354 1.708 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.300 -2.675 1.613 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.481 -1.910 -0.780 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.239 -1.899 -0.600 1.00 0.00 H new ATOM 354 N LEU A 24 -3.434 -6.163 -1.326 1.00 0.00 N ATOM 355 CA LEU A 24 -2.986 -6.890 -2.501 1.00 0.00 C ATOM 356 C LEU A 24 -1.588 -7.457 -2.243 1.00 0.00 C ATOM 357 O LEU A 24 -0.758 -7.504 -3.149 1.00 0.00 O ATOM 358 CB LEU A 24 -3.070 -6.002 -3.744 1.00 0.00 C ATOM 359 CG LEU A 24 -1.797 -5.233 -4.105 1.00 0.00 C ATOM 360 CD1 LEU A 24 -1.132 -5.826 -5.349 1.00 0.00 C ATOM 361 CD2 LEU A 24 -2.086 -3.739 -4.268 1.00 0.00 C ATOM 0 H LEU A 24 -2.745 -6.098 -0.577 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.642 -7.738 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.348 -6.626 -4.594 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.876 -5.283 -3.599 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.091 -5.337 -3.281 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.230 -5.261 -5.584 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.869 -6.867 -5.160 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.822 -5.773 -6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.165 -3.216 -4.524 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.818 -3.595 -5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.481 -3.341 -3.333 1.00 0.00 H new ATOM 372 N ALA A 25 -1.374 -7.874 -1.004 1.00 0.00 N ATOM 373 CA ALA A 25 -0.092 -8.437 -0.616 1.00 0.00 C ATOM 374 C ALA A 25 -0.089 -8.698 0.892 1.00 0.00 C ATOM 375 O ALA A 25 0.809 -8.249 1.602 1.00 0.00 O ATOM 376 CB ALA A 25 1.032 -7.491 -1.045 1.00 0.00 C ATOM 0 H ALA A 25 -2.066 -7.833 -0.256 1.00 0.00 H new ATOM 0 HA ALA A 25 0.075 -9.391 -1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.994 -7.913 -0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.005 -7.361 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.899 -6.524 -0.560 1.00 0.00 H new ATOM 382 N GLN A 26 -1.106 -9.423 1.336 1.00 0.00 N ATOM 383 CA GLN A 26 -1.233 -9.749 2.746 1.00 0.00 C ATOM 384 C GLN A 26 -2.471 -10.615 2.981 1.00 0.00 C ATOM 385 O GLN A 26 -2.383 -11.677 3.596 1.00 0.00 O ATOM 386 CB GLN A 26 -1.280 -8.480 3.600 1.00 0.00 C ATOM 387 CG GLN A 26 -0.575 -8.694 4.940 1.00 0.00 C ATOM 388 CD GLN A 26 0.944 -8.720 4.762 1.00 0.00 C ATOM 389 OE1 GLN A 26 1.618 -7.705 4.805 1.00 0.00 O ATOM 390 NE2 GLN A 26 1.444 -9.936 4.559 1.00 0.00 N ATOM 0 H GLN A 26 -1.849 -9.794 0.744 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.354 -10.318 3.048 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.806 -7.658 3.063 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.317 -8.192 3.773 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.850 -7.897 5.631 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.909 -9.631 5.385 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.823 -10.745 4.534 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.448 -10.059 4.428 1.00 0.00 H new ATOM 397 N GLN A 27 -3.598 -10.130 2.479 1.00 0.00 N ATOM 398 CA GLN A 27 -4.853 -10.847 2.628 1.00 0.00 C ATOM 399 C GLN A 27 -5.179 -11.616 1.346 1.00 0.00 C ATOM 400 O GLN A 27 -6.337 -11.945 1.093 1.00 0.00 O ATOM 401 CB GLN A 27 -5.989 -9.892 2.999 1.00 0.00 C ATOM 402 CG GLN A 27 -6.977 -10.561 3.954 1.00 0.00 C ATOM 403 CD GLN A 27 -7.445 -9.582 5.033 1.00 0.00 C ATOM 404 OE1 GLN A 27 -7.919 -8.492 4.756 1.00 0.00 O ATOM 405 NE2 GLN A 27 -7.287 -10.029 6.276 1.00 0.00 N ATOM 0 H GLN A 27 -3.668 -9.249 1.969 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.746 -11.564 3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.578 -8.996 3.464 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.510 -9.573 2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.837 -10.929 3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.507 -11.426 4.422 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.884 -10.952 6.439 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.569 -9.449 7.066 1.00 0.00 H new ATOM 412 N GLU A 28 -4.138 -11.879 0.570 1.00 0.00 N ATOM 413 CA GLU A 28 -4.299 -12.604 -0.678 1.00 0.00 C ATOM 414 C GLU A 28 -3.625 -13.974 -0.589 1.00 0.00 C ATOM 415 O GLU A 28 -4.040 -14.919 -1.259 1.00 0.00 O ATOM 416 CB GLU A 28 -3.745 -11.797 -1.855 1.00 0.00 C ATOM 417 CG GLU A 28 -4.620 -11.969 -3.098 1.00 0.00 C ATOM 418 CD GLU A 28 -6.103 -12.004 -2.724 1.00 0.00 C ATOM 419 OE1 GLU A 28 -6.559 -11.178 -1.919 1.00 0.00 O ATOM 0 H GLU A 28 -3.179 -11.603 0.782 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.364 -12.756 -0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.694 -10.742 -1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.727 -12.120 -2.075 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.436 -11.150 -3.793 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.349 -12.891 -3.613 1.00 0.00 H new ATOM 426 N HIS A 29 -2.598 -14.040 0.245 1.00 0.00 N ATOM 427 CA HIS A 29 -1.864 -15.279 0.432 1.00 0.00 C ATOM 428 C HIS A 29 -2.734 -16.283 1.192 1.00 0.00 C ATOM 429 O HIS A 29 -2.756 -17.467 0.860 1.00 0.00 O ATOM 430 CB HIS A 29 -0.522 -15.018 1.121 1.00 0.00 C ATOM 431 CG HIS A 29 -0.611 -14.925 2.625 1.00 0.00 C ATOM 432 ND1 HIS A 29 -1.298 -13.914 3.274 1.00 0.00 N ATOM 433 CD2 HIS A 29 -0.096 -15.727 3.600 1.00 0.00 C ATOM 434 CE1 HIS A 29 -1.192 -14.108 4.580 1.00 0.00 C ATOM 435 NE2 HIS A 29 -0.446 -15.232 4.780 1.00 0.00 N ATOM 0 H HIS A 29 -2.257 -13.255 0.799 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.630 -15.716 -0.539 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.171 -15.817 0.857 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.101 -14.090 0.734 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.801 -13.149 2.823 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.497 -16.615 3.439 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.621 -13.485 5.351 1.00 0.00 H new ATOM 443 N SER A 30 -3.429 -15.771 2.197 1.00 0.00 N ATOM 444 CA SER A 30 -4.299 -16.608 3.007 1.00 0.00 C ATOM 445 C SER A 30 -5.577 -16.935 2.233 1.00 0.00 C ATOM 446 O SER A 30 -6.442 -17.655 2.732 1.00 0.00 O ATOM 447 CB SER A 30 -4.641 -15.925 4.333 1.00 0.00 C ATOM 448 OG SER A 30 -5.346 -14.702 4.137 1.00 0.00 O ATOM 0 H SER A 30 -3.408 -14.788 2.469 1.00 0.00 H new ATOM 0 HA SER A 30 -3.771 -17.535 3.232 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.244 -16.598 4.942 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.723 -15.730 4.888 1.00 0.00 H new ATOM 0 HG SER A 30 -5.547 -14.298 5.007 1.00 0.00 H new ATOM 453 N LYS A 31 -5.657 -16.392 1.027 1.00 0.00 N ATOM 454 CA LYS A 31 -6.816 -16.619 0.180 1.00 0.00 C ATOM 455 C LYS A 31 -6.576 -17.857 -0.686 1.00 0.00 C ATOM 456 O LYS A 31 -7.492 -18.643 -0.919 1.00 0.00 O ATOM 457 CB LYS A 31 -7.145 -15.360 -0.624 1.00 0.00 C ATOM 458 CG LYS A 31 -8.037 -15.693 -1.823 1.00 0.00 C ATOM 459 CD LYS A 31 -7.256 -15.590 -3.134 1.00 0.00 C ATOM 460 CE LYS A 31 -6.561 -14.232 -3.254 1.00 0.00 C ATOM 461 NZ LYS A 31 -7.374 -13.176 -2.611 1.00 0.00 N ATOM 0 H LYS A 31 -4.939 -15.796 0.616 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.698 -16.822 0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.647 -14.635 0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.223 -14.894 -0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.438 -16.700 -1.713 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.888 -15.012 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.515 -16.387 -3.183 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.933 -15.732 -3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.577 -14.277 -2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.403 -13.989 -4.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.527 -12.398 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.292 -13.571 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.875 -12.816 -1.773 1.00 0.00 H new ATOM 473 N ARG A 32 -5.338 -17.990 -1.139 1.00 0.00 N ATOM 474 CA ARG A 32 -4.965 -19.120 -1.975 1.00 0.00 C ATOM 475 C ARG A 32 -5.262 -20.436 -1.252 1.00 0.00 C ATOM 476 O ARG A 32 -4.429 -20.937 -0.500 1.00 0.00 O ATOM 477 CB ARG A 32 -3.479 -19.070 -2.337 1.00 0.00 C ATOM 478 CG ARG A 32 -3.162 -17.834 -3.181 1.00 0.00 C ATOM 479 CD ARG A 32 -1.803 -17.973 -3.869 1.00 0.00 C ATOM 480 NE ARG A 32 -1.664 -16.948 -4.928 1.00 0.00 N ATOM 481 CZ ARG A 32 -0.491 -16.563 -5.451 1.00 0.00 C ATOM 482 NH1 ARG A 32 0.650 -17.113 -5.015 1.00 0.00 N ATOM 483 NH2 ARG A 32 -0.460 -15.625 -6.407 1.00 0.00 N ATOM 0 H ARG A 32 -4.581 -17.335 -0.944 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.553 -19.063 -2.891 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.879 -19.057 -1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.204 -19.970 -2.887 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.940 -17.692 -3.931 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.164 -16.947 -2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.003 -17.862 -3.137 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.705 -18.969 -4.301 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.513 -16.507 -5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.627 -17.825 -4.285 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.542 -16.820 -5.413 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.329 -15.204 -6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.432 -15.332 -6.805 1.00 0.00 H new ATOM 494 N LYS A 33 -6.453 -20.958 -1.508 1.00 0.00 N ATOM 495 CA LYS A 33 -6.871 -22.205 -0.891 1.00 0.00 C ATOM 496 C LYS A 33 -8.208 -22.642 -1.491 1.00 0.00 C ATOM 497 O LYS A 33 -8.349 -23.778 -1.942 1.00 0.00 O ATOM 498 CB LYS A 33 -6.896 -22.068 0.632 1.00 0.00 C ATOM 499 CG LYS A 33 -5.732 -22.827 1.270 1.00 0.00 C ATOM 500 CD LYS A 33 -6.076 -23.265 2.696 1.00 0.00 C ATOM 501 CE LYS A 33 -5.592 -24.691 2.963 1.00 0.00 C ATOM 502 NZ LYS A 33 -5.051 -24.805 4.337 1.00 0.00 N ATOM 0 H LYS A 33 -7.141 -20.540 -2.134 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.151 -22.995 -1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.842 -21.015 0.907 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.840 -22.451 1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.489 -23.701 0.666 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.845 -22.194 1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.617 -22.582 3.411 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.154 -23.209 2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.416 -25.392 2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.823 -24.962 2.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.727 -25.779 4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.251 -24.150 4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.795 -24.566 5.024 1.00 0.00 H new ATOM 512 N LEU A 34 -9.157 -21.718 -1.478 1.00 0.00 N ATOM 513 CA LEU A 34 -10.479 -21.994 -2.016 1.00 0.00 C ATOM 514 C LEU A 34 -10.378 -22.188 -3.531 1.00 0.00 C ATOM 515 O LEU A 34 -9.826 -21.343 -4.233 1.00 0.00 O ATOM 516 CB LEU A 34 -11.465 -20.900 -1.601 1.00 0.00 C ATOM 517 CG LEU A 34 -11.668 -19.763 -2.605 1.00 0.00 C ATOM 518 CD1 LEU A 34 -12.998 -19.047 -2.362 1.00 0.00 C ATOM 519 CD2 LEU A 34 -10.483 -18.794 -2.582 1.00 0.00 C ATOM 0 H LEU A 34 -9.037 -20.777 -1.103 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.873 -22.921 -1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -12.432 -21.364 -1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -11.124 -20.470 -0.659 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.713 -20.194 -3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.117 -18.244 -3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.818 -19.757 -2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -13.008 -18.629 -1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.652 -17.995 -3.304 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.382 -18.366 -1.585 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.570 -19.330 -2.841 1.00 0.00 H new HETATM 530 N NLE A 35 -10.921 -23.307 -3.988 1.00 0.00 N HETATM 531 CA NLE A 35 -10.899 -23.623 -5.406 1.00 0.00 C HETATM 532 C NLE A 35 -9.512 -23.376 -6.001 1.00 0.00 C HETATM 533 O NLE A 35 -9.393 -22.912 -7.134 1.00 0.00 O HETATM 534 CB NLE A 35 -11.940 -22.764 -6.144 1.00 0.00 C HETATM 535 CG NLE A 35 -12.034 -23.224 -7.611 1.00 0.00 C HETATM 536 CD NLE A 35 -11.702 -22.042 -8.539 1.00 0.00 C HETATM 537 CE NLE A 35 -10.912 -22.556 -9.755 1.00 0.00 C HETATM 0 HN2 NLE A 35 -11.782 -23.423 -3.453 1.00 0.00 H new HETATM 0 HG3 NLE A 35 -11.342 -24.047 -7.791 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -13.036 -23.597 -7.823 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -9.988 -23.025 -9.417 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -11.512 -23.287 -10.296 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -10.675 -21.721 -10.414 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -12.620 -21.554 -8.867 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -11.118 -21.295 -8.001 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -12.912 -22.855 -5.660 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -11.658 -21.712 -6.098 1.00 0.00 H new HETATM 0 HA NLE A 35 -11.141 -24.679 -5.527 1.00 0.00 H new ATOM 549 N GLU A 36 -8.498 -23.698 -5.211 1.00 0.00 N ATOM 550 CA GLU A 36 -7.123 -23.516 -5.646 1.00 0.00 C ATOM 551 C GLU A 36 -6.691 -24.681 -6.538 1.00 0.00 C ATOM 552 O GLU A 36 -7.500 -25.232 -7.283 1.00 0.00 O ATOM 553 CB GLU A 36 -6.184 -23.365 -4.448 1.00 0.00 C ATOM 554 CG GLU A 36 -5.046 -22.391 -4.762 1.00 0.00 C ATOM 555 CD GLU A 36 -3.715 -22.908 -4.213 1.00 0.00 C ATOM 556 OE1 GLU A 36 -3.498 -22.735 -2.995 1.00 0.00 O ATOM 557 OE2 GLU A 36 -2.945 -23.464 -5.027 1.00 0.00 O ATOM 0 H GLU A 36 -8.601 -24.084 -4.272 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.065 -22.597 -6.228 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.745 -23.008 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.771 -24.338 -4.180 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.969 -22.251 -5.840 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.268 -21.415 -4.329 1.00 0.00 H new ATOM 562 N ILE A 37 -5.415 -25.023 -6.434 1.00 0.00 N ATOM 563 CA ILE A 37 -4.866 -26.113 -7.222 1.00 0.00 C ATOM 564 C ILE A 37 -5.566 -27.418 -6.838 1.00 0.00 C ATOM 565 O ILE A 37 -6.384 -27.441 -5.920 1.00 0.00 O ATOM 566 CB ILE A 37 -3.344 -26.166 -7.074 1.00 0.00 C ATOM 567 CG1 ILE A 37 -2.704 -26.903 -8.253 1.00 0.00 C ATOM 568 CG2 ILE A 37 -2.944 -26.779 -5.730 1.00 0.00 C ATOM 569 CD1 ILE A 37 -1.446 -26.179 -8.735 1.00 0.00 C ATOM 0 H ILE A 37 -4.746 -24.564 -5.816 1.00 0.00 H new ATOM 0 HA ILE A 37 -5.056 -25.949 -8.283 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.964 -25.144 -7.088 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.451 -27.921 -7.956 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.420 -26.979 -9.071 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.857 -26.805 -5.651 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.353 -26.176 -4.919 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.337 -27.793 -5.661 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.011 -26.724 -9.573 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.707 -25.170 -9.054 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.722 -26.127 -7.922 1.00 0.00 H new ATOM 580 N ILE A 38 -5.220 -28.473 -7.562 1.00 0.00 N ATOM 581 CA ILE A 38 -5.807 -29.779 -7.309 1.00 0.00 C ATOM 582 C ILE A 38 -5.211 -30.360 -6.024 1.00 0.00 C ATOM 583 O ILE A 38 -5.326 -29.760 -4.956 1.00 0.00 O ATOM 584 CB ILE A 38 -5.639 -30.686 -8.529 1.00 0.00 C ATOM 585 CG1 ILE A 38 -6.441 -30.156 -9.720 1.00 0.00 C ATOM 586 CG2 ILE A 38 -6.004 -32.133 -8.190 1.00 0.00 C ATOM 587 CD1 ILE A 38 -7.938 -30.404 -9.527 1.00 0.00 C ATOM 0 H ILE A 38 -4.541 -28.450 -8.323 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.882 -29.691 -7.151 1.00 0.00 H new ATOM 0 HB ILE A 38 -4.588 -30.678 -8.819 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -6.258 -29.088 -9.840 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -6.103 -30.642 -10.635 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.876 -32.757 -9.074 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.354 -32.495 -7.393 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.042 -32.179 -7.861 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -8.485 -30.018 -10.387 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -8.120 -31.474 -9.432 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.277 -29.897 -8.624 1.00 0.00 H new TER 598 ILE A 38