USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 285 hydrogens (31 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 9 DPN H2 : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE HN2 : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 NLE H : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 5:sc= 1.11 USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.85! USER MOD Single : A 10 HIS : no HD1:sc= -0.238 X(o=-0.24,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.0295 K(o=-0.03,f=-3.5!) USER MOD Single : A 26 GLN : amide:sc= -0.0941 X(o=-0.094,f=-0.091) USER MOD Single : A 27 GLN : amide:sc= -0.0169 X(o=-0.017,f=-0.027) USER MOD Single : A 29 HIS : no HE2:sc= 0.625 K(o=0.62,f=-4.6!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -115:sc= -34.1! (180deg=-40.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.489 26.530 -11.038 1.00 0.00 N ATOM 2 CA PRO A 1 -0.282 25.529 -10.323 1.00 0.00 C ATOM 3 C PRO A 1 0.612 24.710 -9.390 1.00 0.00 C ATOM 4 O PRO A 1 0.964 23.573 -9.701 1.00 0.00 O ATOM 5 CB PRO A 1 -0.938 24.688 -11.406 1.00 0.00 C ATOM 6 CG PRO A 1 -0.146 24.953 -12.676 1.00 0.00 C ATOM 7 CD PRO A 1 0.721 26.179 -12.437 1.00 0.00 C ATOM 0 H2 PRO A 1 1.387 26.658 -10.571 1.00 0.00 H new ATOM 0 H3 PRO A 1 0.000 27.424 -10.994 1.00 0.00 H new ATOM 0 HA PRO A 1 -1.035 25.968 -9.668 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -0.916 23.630 -11.146 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -1.985 24.963 -11.534 1.00 0.00 H new ATOM 0 HG2 PRO A 1 0.472 24.091 -12.927 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.818 25.119 -13.518 1.00 0.00 H new ATOM 0 HD2 PRO A 1 1.773 25.962 -12.622 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.443 26.997 -13.102 1.00 0.00 H new ATOM 12 N PRO A 2 0.964 25.335 -8.235 1.00 0.00 N ATOM 13 CA PRO A 2 1.810 24.677 -7.255 1.00 0.00 C ATOM 14 C PRO A 2 1.029 23.612 -6.481 1.00 0.00 C ATOM 15 O PRO A 2 -0.140 23.362 -6.772 1.00 0.00 O ATOM 16 CB PRO A 2 2.328 25.797 -6.366 1.00 0.00 C ATOM 17 CG PRO A 2 1.391 26.973 -6.590 1.00 0.00 C ATOM 18 CD PRO A 2 0.565 26.681 -7.832 1.00 0.00 C ATOM 0 HA PRO A 2 2.637 24.134 -7.712 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.332 25.495 -5.319 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.354 26.060 -6.626 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.743 27.115 -5.725 1.00 0.00 H new ATOM 0 HG3 PRO A 2 1.959 27.895 -6.717 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.503 26.730 -7.618 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.766 27.406 -8.621 1.00 0.00 H new ATOM 23 N ILE A 3 1.706 23.016 -5.511 1.00 0.00 N ATOM 24 CA ILE A 3 1.089 21.984 -4.693 1.00 0.00 C ATOM 25 C ILE A 3 1.575 22.126 -3.249 1.00 0.00 C ATOM 26 O ILE A 3 2.308 21.274 -2.751 1.00 0.00 O ATOM 27 CB ILE A 3 1.344 20.601 -5.295 1.00 0.00 C ATOM 28 CG1 ILE A 3 0.542 20.407 -6.584 1.00 0.00 C ATOM 29 CG2 ILE A 3 1.061 19.498 -4.273 1.00 0.00 C ATOM 30 CD1 ILE A 3 1.396 20.718 -7.814 1.00 0.00 C ATOM 0 H ILE A 3 2.675 23.227 -5.273 1.00 0.00 H new ATOM 0 HA ILE A 3 0.006 22.105 -4.678 1.00 0.00 H new ATOM 0 HB ILE A 3 2.399 20.533 -5.559 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.179 19.381 -6.639 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.334 21.055 -6.572 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.250 18.525 -4.726 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.711 19.628 -3.408 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.020 19.554 -3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.802 20.572 -8.716 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.738 21.752 -7.768 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.258 20.052 -7.836 1.00 0.00 H new ATOM 41 N SER A 4 1.147 23.210 -2.619 1.00 0.00 N ATOM 42 CA SER A 4 1.529 23.473 -1.242 1.00 0.00 C ATOM 43 C SER A 4 0.697 24.628 -0.681 1.00 0.00 C ATOM 44 O SER A 4 1.246 25.586 -0.136 1.00 0.00 O ATOM 45 CB SER A 4 3.021 23.793 -1.136 1.00 0.00 C ATOM 46 OG SER A 4 3.829 22.627 -1.276 1.00 0.00 O ATOM 0 H SER A 4 0.540 23.916 -3.036 1.00 0.00 H new ATOM 0 HA SER A 4 1.336 22.575 -0.655 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.292 24.516 -1.905 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.224 24.261 -0.173 1.00 0.00 H new ATOM 0 HG SER A 4 3.260 21.858 -1.490 1.00 0.00 H new ATOM 51 N LEU A 5 -0.612 24.501 -0.831 1.00 0.00 N ATOM 52 CA LEU A 5 -1.525 25.523 -0.346 1.00 0.00 C ATOM 53 C LEU A 5 -2.429 24.921 0.732 1.00 0.00 C ATOM 54 O LEU A 5 -2.692 25.557 1.751 1.00 0.00 O ATOM 55 CB LEU A 5 -2.292 26.153 -1.510 1.00 0.00 C ATOM 56 CG LEU A 5 -3.301 25.247 -2.218 1.00 0.00 C ATOM 57 CD1 LEU A 5 -4.707 25.443 -1.649 1.00 0.00 C ATOM 58 CD2 LEU A 5 -3.261 25.460 -3.733 1.00 0.00 C ATOM 0 H LEU A 5 -1.064 23.705 -1.282 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.972 26.339 0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.821 27.031 -1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.570 26.504 -2.247 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.019 24.211 -2.031 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.405 24.787 -2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.706 25.201 -0.586 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.013 26.480 -1.785 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.988 24.804 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.504 26.498 -3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.263 25.230 -4.107 1.00 0.00 H new ATOM 69 N ASP A 6 -2.881 23.704 0.469 1.00 0.00 N ATOM 70 CA ASP A 6 -3.751 23.010 1.404 1.00 0.00 C ATOM 71 C ASP A 6 -2.920 22.032 2.237 1.00 0.00 C ATOM 72 O ASP A 6 -2.887 22.127 3.463 1.00 0.00 O ATOM 73 CB ASP A 6 -4.825 22.210 0.667 1.00 0.00 C ATOM 74 CG ASP A 6 -6.211 22.241 1.313 1.00 0.00 C ATOM 75 OD1 ASP A 6 -6.302 22.776 2.439 1.00 0.00 O ATOM 76 OD2 ASP A 6 -7.151 21.728 0.666 1.00 0.00 O ATOM 0 H ASP A 6 -2.661 23.180 -0.378 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.230 23.757 2.037 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.906 22.591 -0.351 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.498 21.173 0.594 1.00 0.00 H new ATOM 80 N LEU A 7 -2.269 21.114 1.538 1.00 0.00 N ATOM 81 CA LEU A 7 -1.441 20.118 2.197 1.00 0.00 C ATOM 82 C LEU A 7 -2.337 19.050 2.825 1.00 0.00 C ATOM 83 O LEU A 7 -1.845 18.093 3.422 1.00 0.00 O ATOM 84 CB LEU A 7 -0.491 20.788 3.194 1.00 0.00 C ATOM 85 CG LEU A 7 1.004 20.586 2.934 1.00 0.00 C ATOM 86 CD1 LEU A 7 1.754 21.918 2.992 1.00 0.00 C ATOM 87 CD2 LEU A 7 1.594 19.553 3.896 1.00 0.00 C ATOM 0 H LEU A 7 -2.298 21.039 0.521 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.803 19.612 1.472 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.697 21.858 3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.720 20.414 4.192 1.00 0.00 H new ATOM 0 HG LEU A 7 1.125 20.191 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.814 21.747 2.804 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.355 22.593 2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.628 22.364 3.979 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.657 19.429 3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.461 19.894 4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.085 18.599 3.762 1.00 0.00 H new ATOM 98 N THR A 8 -3.638 19.248 2.670 1.00 0.00 N ATOM 99 CA THR A 8 -4.608 18.313 3.213 1.00 0.00 C ATOM 100 C THR A 8 -5.048 17.316 2.140 1.00 0.00 C ATOM 101 O THR A 8 -4.951 16.106 2.335 1.00 0.00 O ATOM 102 CB THR A 8 -5.765 19.121 3.802 1.00 0.00 C ATOM 103 OG1 THR A 8 -5.694 20.374 3.126 1.00 0.00 O ATOM 104 CG2 THR A 8 -5.541 19.480 5.273 1.00 0.00 C ATOM 0 H THR A 8 -4.043 20.043 2.176 1.00 0.00 H new ATOM 0 HA THR A 8 -4.173 17.712 4.011 1.00 0.00 H new ATOM 0 HB THR A 8 -6.690 18.553 3.703 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.412 20.959 3.445 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.392 20.053 5.641 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.438 18.567 5.859 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.634 20.076 5.368 1.00 0.00 H new HETATM 112 N DPN A 9 -5.522 17.861 1.030 1.00 0.00 N HETATM 113 CA DPN A 9 -5.977 17.035 -0.075 1.00 0.00 C HETATM 114 C DPN A 9 -4.869 16.091 -0.547 1.00 0.00 C HETATM 115 O DPN A 9 -5.139 15.095 -1.215 1.00 0.00 O HETATM 116 CB DPN A 9 -7.161 16.211 0.433 1.00 0.00 C HETATM 117 CG DPN A 9 -8.522 16.707 -0.061 1.00 0.00 C HETATM 118 CD1 DPN A 9 -9.124 16.098 -1.120 1.00 0.00 C HETATM 119 CD2 DPN A 9 -9.131 17.754 0.556 1.00 0.00 C HETATM 120 CE1 DPN A 9 -10.387 16.558 -1.578 1.00 0.00 C HETATM 121 CE2 DPN A 9 -10.393 18.214 0.098 1.00 0.00 C HETATM 122 CZ DPN A 9 -10.995 17.607 -0.960 1.00 0.00 C HETATM 0 HZ DPN A 9 -11.964 17.961 -1.313 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -10.880 19.054 0.594 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -10.870 16.071 -2.425 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -8.649 18.241 1.404 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -8.637 15.258 -1.616 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -7.029 15.175 0.123 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -7.156 16.220 1.523 1.00 0.00 H new HETATM 0 HA DPN A 9 -6.260 17.666 -0.918 1.00 0.00 H new ATOM 132 N HIS A 10 -3.644 16.439 -0.181 1.00 0.00 N ATOM 133 CA HIS A 10 -2.493 15.635 -0.558 1.00 0.00 C ATOM 134 C HIS A 10 -2.327 14.481 0.432 1.00 0.00 C ATOM 135 O HIS A 10 -1.609 13.521 0.155 1.00 0.00 O ATOM 136 CB HIS A 10 -1.238 16.504 -0.672 1.00 0.00 C ATOM 137 CG HIS A 10 -0.347 16.145 -1.837 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.598 16.566 -3.131 1.00 0.00 N ATOM 139 CD2 HIS A 10 0.795 15.400 -1.889 1.00 0.00 C ATOM 140 CE1 HIS A 10 0.356 16.090 -3.919 1.00 0.00 C ATOM 141 NE2 HIS A 10 1.218 15.368 -3.146 1.00 0.00 N ATOM 0 H HIS A 10 -3.423 17.267 0.373 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.655 15.201 -1.545 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.538 17.548 -0.765 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.664 16.419 0.251 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.273 14.918 -1.049 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.437 16.246 -4.985 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.051 14.883 -3.480 1.00 0.00 H new ATOM 149 N LEU A 11 -3.002 14.612 1.564 1.00 0.00 N ATOM 150 CA LEU A 11 -2.938 13.592 2.596 1.00 0.00 C ATOM 151 C LEU A 11 -3.636 12.324 2.098 1.00 0.00 C ATOM 152 O LEU A 11 -3.403 11.237 2.622 1.00 0.00 O ATOM 153 CB LEU A 11 -3.501 14.126 3.914 1.00 0.00 C ATOM 154 CG LEU A 11 -2.755 15.312 4.530 1.00 0.00 C ATOM 155 CD1 LEU A 11 -3.439 15.782 5.815 1.00 0.00 C ATOM 156 CD2 LEU A 11 -1.281 14.974 4.756 1.00 0.00 C ATOM 0 H LEU A 11 -3.596 15.410 1.789 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.902 13.326 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.538 14.419 3.751 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.510 13.312 4.639 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.790 16.142 3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.889 16.625 6.232 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.461 16.090 5.592 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.455 14.966 6.538 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.774 15.833 5.194 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.202 14.123 5.432 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.815 14.725 3.803 1.00 0.00 H new ATOM 167 N LEU A 12 -4.480 12.508 1.093 1.00 0.00 N ATOM 168 CA LEU A 12 -5.213 11.394 0.519 1.00 0.00 C ATOM 169 C LEU A 12 -4.223 10.365 -0.029 1.00 0.00 C ATOM 170 O LEU A 12 -4.307 9.182 0.297 1.00 0.00 O ATOM 171 CB LEU A 12 -6.220 11.893 -0.520 1.00 0.00 C ATOM 172 CG LEU A 12 -5.629 12.392 -1.840 1.00 0.00 C ATOM 173 CD1 LEU A 12 -5.206 11.222 -2.730 1.00 0.00 C ATOM 174 CD2 LEU A 12 -6.602 13.333 -2.555 1.00 0.00 C ATOM 0 H LEU A 12 -4.672 13.412 0.662 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.803 10.892 1.285 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.917 11.084 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.800 12.702 -0.076 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.730 12.966 -1.616 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.790 11.605 -3.661 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.453 10.626 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.074 10.600 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.158 13.673 -3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.531 12.804 -2.766 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.811 14.193 -1.918 1.00 0.00 H new ATOM 185 N ARG A 13 -3.308 10.852 -0.854 1.00 0.00 N ATOM 186 CA ARG A 13 -2.301 9.991 -1.451 1.00 0.00 C ATOM 187 C ARG A 13 -1.355 9.454 -0.374 1.00 0.00 C ATOM 188 O ARG A 13 -0.953 8.292 -0.420 1.00 0.00 O ATOM 189 CB ARG A 13 -1.488 10.741 -2.507 1.00 0.00 C ATOM 190 CG ARG A 13 -0.223 9.966 -2.879 1.00 0.00 C ATOM 191 CD ARG A 13 -0.073 9.859 -4.398 1.00 0.00 C ATOM 192 NE ARG A 13 0.558 8.569 -4.755 1.00 0.00 N ATOM 193 CZ ARG A 13 -0.098 7.401 -4.811 1.00 0.00 C ATOM 194 NH1 ARG A 13 -1.408 7.355 -4.534 1.00 0.00 N ATOM 195 NH2 ARG A 13 0.556 6.281 -5.144 1.00 0.00 N ATOM 0 H ARG A 13 -3.243 11.834 -1.124 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.819 9.161 -1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.098 10.897 -3.397 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.217 11.727 -2.129 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.650 10.464 -2.458 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.262 8.968 -2.443 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.050 9.940 -4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.533 10.685 -4.771 1.00 0.00 H new ATOM 0 HE ARG A 13 1.555 8.568 -4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.906 8.208 -4.281 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.907 6.467 -4.577 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.553 6.316 -5.355 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.057 5.392 -5.187 1.00 0.00 H new ATOM 206 N GLU A 14 -1.029 10.326 0.569 1.00 0.00 N ATOM 207 CA GLU A 14 -0.138 9.954 1.656 1.00 0.00 C ATOM 208 C GLU A 14 -0.790 8.884 2.534 1.00 0.00 C ATOM 209 O GLU A 14 -0.198 7.834 2.782 1.00 0.00 O ATOM 210 CB GLU A 14 0.256 11.178 2.484 1.00 0.00 C ATOM 211 CG GLU A 14 1.606 10.962 3.172 1.00 0.00 C ATOM 212 CD GLU A 14 1.544 11.383 4.642 1.00 0.00 C ATOM 213 OE1 GLU A 14 0.730 10.777 5.372 1.00 0.00 O ATOM 214 OE2 GLU A 14 2.313 12.300 5.002 1.00 0.00 O ATOM 0 H GLU A 14 -1.365 11.288 0.603 1.00 0.00 H new ATOM 0 HA GLU A 14 0.774 9.538 1.227 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.308 12.056 1.840 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.510 11.377 3.233 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.890 9.912 3.102 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.377 11.536 2.658 1.00 0.00 H new ATOM 219 N VAL A 15 -2.000 9.187 2.980 1.00 0.00 N ATOM 220 CA VAL A 15 -2.739 8.264 3.826 1.00 0.00 C ATOM 221 C VAL A 15 -3.054 6.995 3.033 1.00 0.00 C ATOM 222 O VAL A 15 -2.824 5.885 3.514 1.00 0.00 O ATOM 223 CB VAL A 15 -3.989 8.949 4.381 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.194 8.711 3.469 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.281 8.485 5.809 1.00 0.00 C ATOM 0 H VAL A 15 -2.488 10.058 2.772 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.138 7.969 4.686 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.798 10.022 4.411 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.070 9.208 3.886 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.985 9.114 2.478 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.387 7.641 3.392 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.175 8.987 6.179 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.442 7.407 5.816 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.435 8.730 6.451 1.00 0.00 H new ATOM 235 N LEU A 16 -3.576 7.199 1.832 1.00 0.00 N ATOM 236 CA LEU A 16 -3.925 6.084 0.969 1.00 0.00 C ATOM 237 C LEU A 16 -2.846 5.005 1.073 1.00 0.00 C ATOM 238 O LEU A 16 -3.155 3.816 1.142 1.00 0.00 O ATOM 239 CB LEU A 16 -4.172 6.571 -0.461 1.00 0.00 C ATOM 240 CG LEU A 16 -5.593 7.044 -0.772 1.00 0.00 C ATOM 241 CD1 LEU A 16 -5.629 7.855 -2.068 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.569 5.866 -0.805 1.00 0.00 C ATOM 0 H LEU A 16 -3.765 8.120 1.437 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.861 5.630 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.484 7.391 -0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.921 5.762 -1.148 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.916 7.706 0.031 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.651 8.179 -2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.984 8.728 -1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.278 7.237 -2.894 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.572 6.230 -1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.260 5.159 -1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.571 5.368 0.165 1.00 0.00 H new ATOM 253 N GLU A 17 -1.601 5.457 1.083 1.00 0.00 N ATOM 254 CA GLU A 17 -0.473 4.546 1.179 1.00 0.00 C ATOM 255 C GLU A 17 -0.794 3.404 2.144 1.00 0.00 C ATOM 256 O GLU A 17 -0.734 2.234 1.769 1.00 0.00 O ATOM 257 CB GLU A 17 0.795 5.286 1.606 1.00 0.00 C ATOM 258 CG GLU A 17 1.232 6.289 0.537 1.00 0.00 C ATOM 259 CD GLU A 17 2.721 6.616 0.667 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.529 5.766 0.234 1.00 0.00 O ATOM 261 OE2 GLU A 17 3.019 7.709 1.197 1.00 0.00 O ATOM 0 H GLU A 17 -1.348 6.444 1.026 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.290 4.120 0.192 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.617 5.807 2.547 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.596 4.569 1.785 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.031 5.881 -0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.646 7.203 0.630 1.00 0.00 H new HETATM 266 N NLE A 18 -1.128 3.784 3.369 1.00 0.00 N HETATM 267 CA NLE A 18 -1.459 2.805 4.391 1.00 0.00 C HETATM 268 C NLE A 18 -2.860 2.233 4.169 1.00 0.00 C HETATM 269 O NLE A 18 -3.755 2.936 3.703 1.00 0.00 O HETATM 270 CB NLE A 18 -1.382 3.462 5.781 1.00 0.00 C HETATM 271 CG NLE A 18 0.048 3.977 6.023 1.00 0.00 C HETATM 272 CD NLE A 18 0.070 5.509 5.875 1.00 0.00 C HETATM 273 CE NLE A 18 1.053 6.107 6.898 1.00 0.00 C HETATM 0 HG3 NLE A 18 0.386 3.692 7.019 1.00 0.00 H new HETATM 0 HG2 NLE A 18 0.736 3.522 5.311 1.00 0.00 H new HETATM 0 HE3 NLE A 18 0.734 5.843 7.906 1.00 0.00 H new HETATM 0 HE2 NLE A 18 2.052 5.710 6.718 1.00 0.00 H new HETATM 0 HE1 NLE A 18 1.070 7.192 6.795 1.00 0.00 H new HETATM 0 HD3 NLE A 18 0.369 5.783 4.863 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -0.929 5.915 6.033 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -2.093 4.286 5.846 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -1.657 2.742 6.552 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.741 1.987 4.329 1.00 0.00 H new ATOM 285 N ALA A 19 -3.007 0.962 4.512 1.00 0.00 N ATOM 286 CA ALA A 19 -4.284 0.286 4.356 1.00 0.00 C ATOM 287 C ALA A 19 -4.416 -0.218 2.918 1.00 0.00 C ATOM 288 O ALA A 19 -5.370 -0.921 2.588 1.00 0.00 O ATOM 289 CB ALA A 19 -5.415 1.239 4.746 1.00 0.00 C ATOM 0 H ALA A 19 -2.262 0.382 4.898 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.344 -0.580 5.015 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.373 0.733 4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.291 1.546 5.785 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.388 2.118 4.102 1.00 0.00 H new ATOM 295 N ARG A 20 -3.445 0.160 2.099 1.00 0.00 N ATOM 296 CA ARG A 20 -3.442 -0.244 0.704 1.00 0.00 C ATOM 297 C ARG A 20 -2.444 -1.384 0.485 1.00 0.00 C ATOM 298 O ARG A 20 -2.707 -2.303 -0.287 1.00 0.00 O ATOM 299 CB ARG A 20 -3.076 0.927 -0.209 1.00 0.00 C ATOM 300 CG ARG A 20 -4.309 1.772 -0.538 1.00 0.00 C ATOM 301 CD ARG A 20 -4.955 1.313 -1.847 1.00 0.00 C ATOM 302 NE ARG A 20 -6.390 1.027 -1.631 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.142 0.289 -2.458 1.00 0.00 C ATOM 304 NH1 ARG A 20 -6.599 -0.241 -3.562 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.437 0.083 -2.182 1.00 0.00 N ATOM 0 H ARG A 20 -2.655 0.742 2.376 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.448 -0.582 0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.323 1.549 0.275 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.633 0.550 -1.131 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.032 1.698 0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.025 2.821 -0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.840 2.084 -2.609 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.450 0.421 -2.218 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.835 1.416 -0.800 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.614 -0.082 -3.772 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.171 -0.803 -4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.850 0.488 -1.342 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.010 -0.479 -2.812 1.00 0.00 H new ATOM 316 N ALA A 21 -1.320 -1.284 1.178 1.00 0.00 N ATOM 317 CA ALA A 21 -0.280 -2.294 1.069 1.00 0.00 C ATOM 318 C ALA A 21 -0.809 -3.623 1.613 1.00 0.00 C ATOM 319 O ALA A 21 -0.731 -4.648 0.938 1.00 0.00 O ATOM 320 CB ALA A 21 0.973 -1.819 1.806 1.00 0.00 C ATOM 0 H ALA A 21 -1.106 -0.519 1.818 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.004 -2.450 0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.752 -2.577 1.724 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.325 -0.887 1.363 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.736 -1.654 2.857 1.00 0.00 H new ATOM 326 N GLU A 22 -1.334 -3.562 2.828 1.00 0.00 N ATOM 327 CA GLU A 22 -1.875 -4.748 3.470 1.00 0.00 C ATOM 328 C GLU A 22 -3.123 -5.229 2.730 1.00 0.00 C ATOM 329 O GLU A 22 -3.636 -6.312 3.008 1.00 0.00 O ATOM 330 CB GLU A 22 -2.181 -4.481 4.945 1.00 0.00 C ATOM 331 CG GLU A 22 -3.493 -3.711 5.103 1.00 0.00 C ATOM 332 CD GLU A 22 -3.751 -3.361 6.569 1.00 0.00 C ATOM 333 OE1 GLU A 22 -3.038 -2.466 7.074 1.00 0.00 O ATOM 334 OE2 GLU A 22 -4.655 -3.996 7.154 1.00 0.00 O ATOM 0 H GLU A 22 -1.396 -2.710 3.385 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.124 -5.536 3.425 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.243 -5.426 5.484 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.366 -3.912 5.392 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.457 -2.798 4.509 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.319 -4.309 4.718 1.00 0.00 H new ATOM 339 N GLN A 23 -3.578 -4.401 1.801 1.00 0.00 N ATOM 340 CA GLN A 23 -4.757 -4.729 1.018 1.00 0.00 C ATOM 341 C GLN A 23 -4.354 -5.167 -0.392 1.00 0.00 C ATOM 342 O GLN A 23 -5.128 -5.020 -1.336 1.00 0.00 O ATOM 343 CB GLN A 23 -5.729 -3.548 0.968 1.00 0.00 C ATOM 344 CG GLN A 23 -7.057 -3.957 0.330 1.00 0.00 C ATOM 345 CD GLN A 23 -7.491 -2.944 -0.731 1.00 0.00 C ATOM 346 OE1 GLN A 23 -8.513 -2.288 -0.619 1.00 0.00 O ATOM 347 NE2 GLN A 23 -6.660 -2.855 -1.765 1.00 0.00 N ATOM 0 H GLN A 23 -3.151 -3.503 1.573 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.270 -5.559 1.503 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.906 -3.175 1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.285 -2.731 0.400 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.958 -4.944 -0.123 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.825 -4.035 1.099 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.821 -3.434 -1.796 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.862 -2.208 -2.527 1.00 0.00 H new ATOM 354 N LEU A 24 -3.143 -5.697 -0.490 1.00 0.00 N ATOM 355 CA LEU A 24 -2.628 -6.157 -1.767 1.00 0.00 C ATOM 356 C LEU A 24 -1.265 -6.817 -1.555 1.00 0.00 C ATOM 357 O LEU A 24 -0.373 -6.694 -2.394 1.00 0.00 O ATOM 358 CB LEU A 24 -2.605 -5.010 -2.780 1.00 0.00 C ATOM 359 CG LEU A 24 -1.654 -3.855 -2.464 1.00 0.00 C ATOM 360 CD1 LEU A 24 -0.270 -4.104 -3.068 1.00 0.00 C ATOM 361 CD2 LEU A 24 -2.245 -2.519 -2.916 1.00 0.00 C ATOM 0 H LEU A 24 -2.504 -5.818 0.296 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.286 -6.914 -2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.338 -5.418 -3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.615 -4.609 -2.868 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.529 -3.802 -1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.387 -3.268 -2.829 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.147 -5.023 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.357 -4.199 -4.150 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.549 -1.714 -2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.419 -2.544 -3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.189 -2.345 -2.399 1.00 0.00 H new ATOM 372 N ALA A 25 -1.143 -7.502 -0.428 1.00 0.00 N ATOM 373 CA ALA A 25 0.097 -8.182 -0.095 1.00 0.00 C ATOM 374 C ALA A 25 -0.210 -9.390 0.793 1.00 0.00 C ATOM 375 O ALA A 25 0.500 -9.648 1.762 1.00 0.00 O ATOM 376 CB ALA A 25 1.055 -7.195 0.576 1.00 0.00 C ATOM 0 H ALA A 25 -1.883 -7.601 0.267 1.00 0.00 H new ATOM 0 HA ALA A 25 0.586 -8.552 -0.996 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.986 -7.704 0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.264 -6.371 -0.106 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.598 -6.806 1.486 1.00 0.00 H new ATOM 382 N GLN A 26 -1.270 -10.097 0.429 1.00 0.00 N ATOM 383 CA GLN A 26 -1.680 -11.271 1.179 1.00 0.00 C ATOM 384 C GLN A 26 -2.565 -12.172 0.314 1.00 0.00 C ATOM 385 O GLN A 26 -2.225 -13.327 0.067 1.00 0.00 O ATOM 386 CB GLN A 26 -2.399 -10.874 2.470 1.00 0.00 C ATOM 387 CG GLN A 26 -2.292 -11.981 3.520 1.00 0.00 C ATOM 388 CD GLN A 26 -0.903 -11.997 4.161 1.00 0.00 C ATOM 389 OE1 GLN A 26 -0.082 -12.862 3.903 1.00 0.00 O ATOM 390 NE2 GLN A 26 -0.686 -10.995 5.008 1.00 0.00 N ATOM 0 H GLN A 26 -1.857 -9.879 -0.376 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.787 -11.830 1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.968 -9.953 2.862 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.448 -10.669 2.258 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.050 -11.832 4.289 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.494 -12.947 3.057 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.417 -10.304 5.179 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.211 -10.917 5.487 1.00 0.00 H new ATOM 397 N GLN A 27 -3.682 -11.608 -0.121 1.00 0.00 N ATOM 398 CA GLN A 27 -4.618 -12.345 -0.953 1.00 0.00 C ATOM 399 C GLN A 27 -4.290 -12.138 -2.433 1.00 0.00 C ATOM 400 O GLN A 27 -5.182 -12.158 -3.278 1.00 0.00 O ATOM 401 CB GLN A 27 -6.061 -11.938 -0.649 1.00 0.00 C ATOM 402 CG GLN A 27 -7.050 -12.938 -1.249 1.00 0.00 C ATOM 403 CD GLN A 27 -7.893 -13.599 -0.157 1.00 0.00 C ATOM 404 OE1 GLN A 27 -7.386 -14.178 0.789 1.00 0.00 O ATOM 405 NE2 GLN A 27 -9.205 -13.479 -0.339 1.00 0.00 N ATOM 0 H GLN A 27 -3.960 -10.649 0.087 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.519 -13.406 -0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.207 -11.880 0.430 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.255 -10.944 -1.051 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.702 -12.429 -1.958 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.507 -13.701 -1.806 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.563 -12.981 -1.154 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.853 -13.885 0.336 1.00 0.00 H new ATOM 412 N GLU A 28 -3.006 -11.943 -2.700 1.00 0.00 N ATOM 413 CA GLU A 28 -2.550 -11.731 -4.063 1.00 0.00 C ATOM 414 C GLU A 28 -1.560 -12.827 -4.467 1.00 0.00 C ATOM 415 O GLU A 28 -1.587 -13.305 -5.601 1.00 0.00 O ATOM 416 CB GLU A 28 -1.927 -10.343 -4.224 1.00 0.00 C ATOM 417 CG GLU A 28 -2.396 -9.679 -5.520 1.00 0.00 C ATOM 418 CD GLU A 28 -3.578 -10.436 -6.128 1.00 0.00 C ATOM 419 OE1 GLU A 28 -4.719 -9.951 -6.072 1.00 0.00 O ATOM 0 H GLU A 28 -2.268 -11.927 -1.996 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.413 -11.784 -4.727 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.197 -9.718 -3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.840 -10.426 -4.226 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.685 -8.647 -5.320 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.574 -9.647 -6.235 1.00 0.00 H new ATOM 426 N HIS A 29 -0.711 -13.191 -3.517 1.00 0.00 N ATOM 427 CA HIS A 29 0.285 -14.222 -3.761 1.00 0.00 C ATOM 428 C HIS A 29 -0.407 -15.576 -3.926 1.00 0.00 C ATOM 429 O HIS A 29 0.035 -16.412 -4.713 1.00 0.00 O ATOM 430 CB HIS A 29 1.342 -14.226 -2.655 1.00 0.00 C ATOM 431 CG HIS A 29 0.971 -15.062 -1.454 1.00 0.00 C ATOM 432 ND1 HIS A 29 -0.162 -14.825 -0.696 1.00 0.00 N ATOM 433 CD2 HIS A 29 1.594 -16.135 -0.888 1.00 0.00 C ATOM 434 CE1 HIS A 29 -0.210 -15.721 0.279 1.00 0.00 C ATOM 435 NE2 HIS A 29 0.881 -16.531 0.159 1.00 0.00 N ATOM 0 H HIS A 29 -0.692 -12.792 -2.579 1.00 0.00 H new ATOM 0 HA HIS A 29 0.815 -14.010 -4.690 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.282 -14.596 -3.066 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.518 -13.200 -2.331 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.845 -14.085 -0.860 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.512 -16.586 -1.233 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.977 -15.797 1.035 1.00 0.00 H new ATOM 443 N SER A 30 -1.481 -15.752 -3.169 1.00 0.00 N ATOM 444 CA SER A 30 -2.238 -16.991 -3.221 1.00 0.00 C ATOM 445 C SER A 30 -3.078 -17.038 -4.497 1.00 0.00 C ATOM 446 O SER A 30 -3.777 -18.017 -4.750 1.00 0.00 O ATOM 447 CB SER A 30 -3.134 -17.140 -1.989 1.00 0.00 C ATOM 448 OG SER A 30 -3.198 -18.490 -1.537 1.00 0.00 O ATOM 0 H SER A 30 -1.844 -15.057 -2.517 1.00 0.00 H new ATOM 0 HA SER A 30 -1.533 -17.823 -3.228 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.756 -16.506 -1.187 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.138 -16.789 -2.226 1.00 0.00 H new ATOM 0 HG SER A 30 -3.778 -18.544 -0.749 1.00 0.00 H new ATOM 453 N LYS A 31 -2.981 -15.967 -5.271 1.00 0.00 N ATOM 454 CA LYS A 31 -3.723 -15.873 -6.517 1.00 0.00 C ATOM 455 C LYS A 31 -2.816 -16.285 -7.678 1.00 0.00 C ATOM 456 O LYS A 31 -3.277 -16.889 -8.646 1.00 0.00 O ATOM 457 CB LYS A 31 -4.330 -14.477 -6.676 1.00 0.00 C ATOM 458 CG LYS A 31 -4.703 -14.205 -8.134 1.00 0.00 C ATOM 459 CD LYS A 31 -3.771 -13.161 -8.753 1.00 0.00 C ATOM 460 CE LYS A 31 -3.812 -11.852 -7.962 1.00 0.00 C ATOM 461 NZ LYS A 31 -3.051 -11.985 -6.700 1.00 0.00 N ATOM 0 H LYS A 31 -2.399 -15.156 -5.059 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.567 -16.563 -6.511 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.216 -14.388 -6.047 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.619 -13.726 -6.333 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.648 -15.131 -8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -5.734 -13.856 -8.190 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.751 -13.546 -8.774 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.063 -12.975 -9.787 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.394 -11.044 -8.562 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.846 -11.584 -7.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.700 -11.898 -5.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.586 -12.915 -6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.331 -11.236 -6.648 1.00 0.00 H new ATOM 473 N ARG A 32 -1.543 -15.942 -7.544 1.00 0.00 N ATOM 474 CA ARG A 32 -0.569 -16.268 -8.570 1.00 0.00 C ATOM 475 C ARG A 32 -0.216 -17.756 -8.514 1.00 0.00 C ATOM 476 O ARG A 32 0.322 -18.307 -9.473 1.00 0.00 O ATOM 477 CB ARG A 32 0.709 -15.442 -8.399 1.00 0.00 C ATOM 478 CG ARG A 32 1.417 -15.793 -7.089 1.00 0.00 C ATOM 479 CD ARG A 32 2.937 -15.714 -7.250 1.00 0.00 C ATOM 480 NE ARG A 32 3.371 -14.299 -7.264 1.00 0.00 N ATOM 481 CZ ARG A 32 4.636 -13.900 -7.077 1.00 0.00 C ATOM 482 NH1 ARG A 32 5.600 -14.806 -6.858 1.00 0.00 N ATOM 483 NH2 ARG A 32 4.939 -12.595 -7.106 1.00 0.00 N ATOM 0 H ARG A 32 -1.164 -15.442 -6.740 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.015 -16.032 -9.536 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.379 -15.624 -9.239 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.464 -14.380 -8.411 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.095 -15.110 -6.303 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.132 -16.797 -6.775 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.426 -16.245 -6.433 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.239 -16.205 -8.175 1.00 0.00 H new ATOM 0 HE ARG A 32 2.663 -13.583 -7.426 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.370 -15.799 -6.834 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.563 -14.502 -6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.206 -11.905 -7.271 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.902 -12.292 -6.964 1.00 0.00 H new ATOM 494 N LYS A 33 -0.534 -18.364 -7.381 1.00 0.00 N ATOM 495 CA LYS A 33 -0.259 -19.777 -7.186 1.00 0.00 C ATOM 496 C LYS A 33 -0.909 -20.579 -8.315 1.00 0.00 C ATOM 497 O LYS A 33 -0.255 -21.400 -8.957 1.00 0.00 O ATOM 498 CB LYS A 33 -0.692 -20.221 -5.788 1.00 0.00 C ATOM 499 CG LYS A 33 0.371 -21.111 -5.141 1.00 0.00 C ATOM 500 CD LYS A 33 -0.272 -22.166 -4.238 1.00 0.00 C ATOM 501 CE LYS A 33 -0.768 -23.360 -5.057 1.00 0.00 C ATOM 502 NZ LYS A 33 -1.220 -24.449 -4.164 1.00 0.00 N ATOM 0 H LYS A 33 -0.980 -17.903 -6.588 1.00 0.00 H new ATOM 0 HA LYS A 33 0.813 -19.966 -7.236 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.868 -19.346 -5.163 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.636 -20.763 -5.851 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.961 -21.601 -5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.058 -20.498 -4.558 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.451 -22.505 -3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.105 -21.724 -3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.588 -23.049 -5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.031 -23.721 -5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.553 -25.251 -4.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.428 -24.757 -3.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.997 -24.106 -3.563 1.00 0.00 H new ATOM 512 N LEU A 34 -2.191 -20.314 -8.524 1.00 0.00 N ATOM 513 CA LEU A 34 -2.937 -21.001 -9.563 1.00 0.00 C ATOM 514 C LEU A 34 -2.067 -21.122 -10.816 1.00 0.00 C ATOM 515 O LEU A 34 -1.945 -20.171 -11.585 1.00 0.00 O ATOM 516 CB LEU A 34 -4.277 -20.303 -9.811 1.00 0.00 C ATOM 517 CG LEU A 34 -5.529 -21.126 -9.504 1.00 0.00 C ATOM 518 CD1 LEU A 34 -6.712 -20.219 -9.161 1.00 0.00 C ATOM 519 CD2 LEU A 34 -5.854 -22.081 -10.655 1.00 0.00 C ATOM 0 H LEU A 34 -2.731 -19.633 -7.991 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.184 -22.014 -9.247 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.307 -19.394 -9.210 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.316 -19.995 -10.856 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.327 -21.738 -8.625 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.589 -20.830 -8.947 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.467 -19.617 -8.286 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.924 -19.563 -10.005 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.748 -22.654 -10.411 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.028 -21.508 -11.566 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.017 -22.763 -10.810 1.00 0.00 H new HETATM 530 N NLE A 35 -1.483 -22.301 -10.980 1.00 0.00 N HETATM 531 CA NLE A 35 -0.627 -22.558 -12.125 1.00 0.00 C HETATM 532 C NLE A 35 0.639 -21.702 -12.066 1.00 0.00 C HETATM 533 O NLE A 35 0.813 -20.790 -12.873 1.00 0.00 O HETATM 534 CB NLE A 35 -1.395 -22.259 -13.424 1.00 0.00 C HETATM 535 CG NLE A 35 -1.841 -23.582 -14.071 1.00 0.00 C HETATM 536 CD NLE A 35 -0.653 -24.210 -14.820 1.00 0.00 C HETATM 537 CE NLE A 35 -1.164 -25.337 -15.736 1.00 0.00 C HETATM 0 HG3 NLE A 35 -2.207 -24.268 -13.307 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -2.666 -23.403 -14.760 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -1.658 -26.099 -15.134 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -1.873 -24.928 -16.456 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -0.323 -25.783 -16.268 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -0.139 -23.451 -15.410 1.00 0.00 H new HETATM 0 HD2 NLE A 35 0.072 -24.605 -14.108 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -2.263 -21.635 -13.211 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -0.762 -21.700 -14.113 1.00 0.00 H new HETATM 0 HA NLE A 35 -0.333 -23.607 -12.105 1.00 0.00 H new ATOM 549 N GLU A 36 1.491 -22.026 -11.105 1.00 0.00 N ATOM 550 CA GLU A 36 2.735 -21.297 -10.931 1.00 0.00 C ATOM 551 C GLU A 36 3.919 -22.151 -11.393 1.00 0.00 C ATOM 552 O GLU A 36 4.698 -21.728 -12.245 1.00 0.00 O ATOM 553 CB GLU A 36 2.913 -20.855 -9.476 1.00 0.00 C ATOM 554 CG GLU A 36 3.336 -19.386 -9.399 1.00 0.00 C ATOM 555 CD GLU A 36 4.442 -19.188 -8.361 1.00 0.00 C ATOM 556 OE1 GLU A 36 5.410 -19.978 -8.405 1.00 0.00 O ATOM 557 OE2 GLU A 36 4.296 -18.252 -7.546 1.00 0.00 O ATOM 0 H GLU A 36 1.344 -22.784 -10.438 1.00 0.00 H new ATOM 0 HA GLU A 36 2.697 -20.399 -11.547 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.980 -20.998 -8.932 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.663 -21.480 -8.991 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.686 -19.053 -10.376 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.475 -18.769 -9.141 1.00 0.00 H new ATOM 562 N ILE A 37 4.017 -23.336 -10.809 1.00 0.00 N ATOM 563 CA ILE A 37 5.091 -24.252 -11.150 1.00 0.00 C ATOM 564 C ILE A 37 6.430 -23.518 -11.055 1.00 0.00 C ATOM 565 O ILE A 37 7.407 -23.918 -11.686 1.00 0.00 O ATOM 566 CB ILE A 37 4.836 -24.892 -12.515 1.00 0.00 C ATOM 567 CG1 ILE A 37 3.493 -25.626 -12.536 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.995 -25.808 -12.917 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.369 -26.573 -11.341 1.00 0.00 C ATOM 0 H ILE A 37 3.369 -23.683 -10.101 1.00 0.00 H new ATOM 0 HA ILE A 37 5.128 -25.078 -10.439 1.00 0.00 H new ATOM 0 HB ILE A 37 4.780 -24.097 -13.258 1.00 0.00 H new ATOM 0 HG12 ILE A 37 2.678 -24.902 -12.517 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.397 -26.190 -13.464 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.788 -26.250 -13.892 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.916 -25.227 -12.970 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.107 -26.599 -12.176 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.406 -27.082 -11.379 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.171 -27.310 -11.376 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.441 -26.002 -10.415 1.00 0.00 H new ATOM 580 N ILE A 38 6.432 -22.457 -10.262 1.00 0.00 N ATOM 581 CA ILE A 38 7.635 -21.663 -10.076 1.00 0.00 C ATOM 582 C ILE A 38 8.328 -21.471 -11.428 1.00 0.00 C ATOM 583 O ILE A 38 9.016 -20.474 -11.640 1.00 0.00 O ATOM 584 CB ILE A 38 8.533 -22.292 -9.009 1.00 0.00 C ATOM 585 CG1 ILE A 38 7.731 -22.646 -7.756 1.00 0.00 C ATOM 586 CG2 ILE A 38 9.724 -21.387 -8.691 1.00 0.00 C ATOM 587 CD1 ILE A 38 7.970 -24.099 -7.342 1.00 0.00 C ATOM 0 H ILE A 38 5.619 -22.128 -9.741 1.00 0.00 H new ATOM 0 HA ILE A 38 7.382 -20.671 -9.702 1.00 0.00 H new ATOM 0 HB ILE A 38 8.935 -23.224 -9.407 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.013 -21.981 -6.940 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.669 -22.488 -7.943 1.00 0.00 H new ATOM 0 HG21 ILE A 38 10.346 -21.858 -7.930 1.00 0.00 H new ATOM 0 HG22 ILE A 38 10.313 -21.230 -9.595 1.00 0.00 H new ATOM 0 HG23 ILE A 38 9.363 -20.427 -8.322 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.387 -24.323 -6.448 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.664 -24.763 -8.151 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.029 -24.248 -7.131 1.00 0.00 H new TER 598 ILE A 38