USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 285 hydrogens (31 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE HN2 : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.95 F(o=-2.2!,f=-0.95) USER MOD Single : A 26 GLN : amide:sc= -0.698 X(o=-0.7,f=-0.78) USER MOD Single : A 27 GLN : amide:sc=-0.00841 X(o=-0.0084,f=-0.014) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot -63:sc= 0.793 USER MOD Single : A 31 LYS NZ :NH3+ 150:sc= -40.2! (180deg=-41.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -9.971 30.654 11.920 1.00 0.00 N ATOM 2 CA PRO A 1 -9.484 29.303 12.137 1.00 0.00 C ATOM 3 C PRO A 1 -10.325 28.285 11.365 1.00 0.00 C ATOM 4 O PRO A 1 -11.324 27.784 11.879 1.00 0.00 O ATOM 5 CB PRO A 1 -9.540 29.102 13.642 1.00 0.00 C ATOM 6 CG PRO A 1 -10.489 30.167 14.170 1.00 0.00 C ATOM 7 CD PRO A 1 -10.704 31.187 13.065 1.00 0.00 C ATOM 0 H2 PRO A 1 -10.578 30.664 11.100 1.00 0.00 H new ATOM 0 H3 PRO A 1 -9.181 31.266 11.714 1.00 0.00 H new ATOM 0 HA PRO A 1 -8.469 29.157 11.767 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -9.898 28.103 13.889 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -8.550 29.205 14.087 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -11.438 29.720 14.467 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -10.071 30.646 15.056 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -11.763 31.306 12.837 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -10.328 32.169 13.354 1.00 0.00 H new ATOM 12 N PRO A 2 -9.879 28.003 10.112 1.00 0.00 N ATOM 13 CA PRO A 2 -10.580 27.055 9.264 1.00 0.00 C ATOM 14 C PRO A 2 -10.319 25.616 9.717 1.00 0.00 C ATOM 15 O PRO A 2 -9.431 25.370 10.532 1.00 0.00 O ATOM 16 CB PRO A 2 -10.075 27.335 7.858 1.00 0.00 C ATOM 17 CG PRO A 2 -8.776 28.107 8.028 1.00 0.00 C ATOM 18 CD PRO A 2 -8.700 28.579 9.470 1.00 0.00 C ATOM 0 HA PRO A 2 -11.663 27.168 9.314 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.909 26.407 7.311 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.802 27.915 7.290 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.922 27.474 7.788 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.745 28.957 7.346 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.782 28.239 9.950 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.708 29.667 9.531 1.00 0.00 H new ATOM 23 N ILE A 3 -11.109 24.704 9.170 1.00 0.00 N ATOM 24 CA ILE A 3 -10.974 23.297 9.508 1.00 0.00 C ATOM 25 C ILE A 3 -11.147 22.455 8.242 1.00 0.00 C ATOM 26 O ILE A 3 -11.913 22.817 7.351 1.00 0.00 O ATOM 27 CB ILE A 3 -11.941 22.922 10.634 1.00 0.00 C ATOM 28 CG1 ILE A 3 -11.501 23.541 11.962 1.00 0.00 C ATOM 29 CG2 ILE A 3 -12.101 21.404 10.734 1.00 0.00 C ATOM 30 CD1 ILE A 3 -12.325 24.788 12.286 1.00 0.00 C ATOM 0 H ILE A 3 -11.845 24.912 8.495 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.976 23.091 9.895 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.921 23.335 10.396 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.612 22.810 12.763 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.444 23.802 11.913 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.793 21.163 11.541 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.492 21.017 9.793 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.132 20.949 10.939 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.992 25.208 13.235 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.193 25.527 11.496 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.379 24.519 12.359 1.00 0.00 H new ATOM 41 N SER A 4 -10.421 21.347 8.205 1.00 0.00 N ATOM 42 CA SER A 4 -10.484 20.450 7.064 1.00 0.00 C ATOM 43 C SER A 4 -9.970 21.160 5.810 1.00 0.00 C ATOM 44 O SER A 4 -10.662 21.213 4.795 1.00 0.00 O ATOM 45 CB SER A 4 -11.910 19.944 6.839 1.00 0.00 C ATOM 46 OG SER A 4 -11.939 18.558 6.510 1.00 0.00 O ATOM 0 H SER A 4 -9.787 21.050 8.947 1.00 0.00 H new ATOM 0 HA SER A 4 -9.850 19.588 7.272 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.502 20.116 7.738 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.376 20.517 6.037 1.00 0.00 H new ATOM 0 HG SER A 4 -12.867 18.273 6.376 1.00 0.00 H new ATOM 51 N LEU A 5 -8.760 21.688 5.923 1.00 0.00 N ATOM 52 CA LEU A 5 -8.145 22.394 4.812 1.00 0.00 C ATOM 53 C LEU A 5 -6.743 22.853 5.217 1.00 0.00 C ATOM 54 O LEU A 5 -6.438 24.043 5.172 1.00 0.00 O ATOM 55 CB LEU A 5 -9.049 23.531 4.333 1.00 0.00 C ATOM 56 CG LEU A 5 -9.469 24.548 5.395 1.00 0.00 C ATOM 57 CD1 LEU A 5 -8.713 25.866 5.221 1.00 0.00 C ATOM 58 CD2 LEU A 5 -10.986 24.751 5.391 1.00 0.00 C ATOM 0 H LEU A 5 -8.189 21.641 6.767 1.00 0.00 H new ATOM 0 HA LEU A 5 -8.028 21.728 3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.536 24.063 3.532 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.949 23.095 3.900 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.201 24.150 6.374 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.030 26.572 5.989 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.642 25.686 5.314 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.927 26.281 4.236 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.258 25.479 6.155 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -11.302 25.116 4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.481 23.803 5.601 1.00 0.00 H new ATOM 69 N ASP A 6 -5.927 21.884 5.605 1.00 0.00 N ATOM 70 CA ASP A 6 -4.564 22.173 6.019 1.00 0.00 C ATOM 71 C ASP A 6 -3.756 20.874 6.042 1.00 0.00 C ATOM 72 O ASP A 6 -2.681 20.797 5.450 1.00 0.00 O ATOM 73 CB ASP A 6 -4.532 22.775 7.424 1.00 0.00 C ATOM 74 CG ASP A 6 -3.281 23.594 7.748 1.00 0.00 C ATOM 75 OD1 ASP A 6 -2.779 24.256 6.814 1.00 0.00 O ATOM 76 OD2 ASP A 6 -2.856 23.542 8.923 1.00 0.00 O ATOM 0 H ASP A 6 -6.183 20.897 5.641 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.140 22.886 5.312 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.408 23.412 7.550 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.618 21.967 8.151 1.00 0.00 H new ATOM 80 N LEU A 7 -4.305 19.885 6.733 1.00 0.00 N ATOM 81 CA LEU A 7 -3.649 18.593 6.841 1.00 0.00 C ATOM 82 C LEU A 7 -4.446 17.553 6.052 1.00 0.00 C ATOM 83 O LEU A 7 -4.544 16.398 6.463 1.00 0.00 O ATOM 84 CB LEU A 7 -3.438 18.221 8.311 1.00 0.00 C ATOM 85 CG LEU A 7 -2.286 18.932 9.023 1.00 0.00 C ATOM 86 CD1 LEU A 7 -2.397 18.770 10.541 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.934 18.453 8.493 1.00 0.00 C ATOM 0 H LEU A 7 -5.197 19.953 7.223 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.653 18.633 6.400 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.359 18.431 8.854 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.269 17.146 8.373 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.357 19.998 8.806 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.566 19.285 11.024 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.338 19.199 10.885 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.366 17.711 10.797 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.133 18.975 9.016 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.838 17.380 8.659 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.867 18.663 7.425 1.00 0.00 H new ATOM 98 N THR A 8 -4.994 18.000 4.931 1.00 0.00 N ATOM 99 CA THR A 8 -5.780 17.122 4.081 1.00 0.00 C ATOM 100 C THR A 8 -4.905 16.530 2.974 1.00 0.00 C ATOM 101 O THR A 8 -4.912 15.320 2.754 1.00 0.00 O ATOM 102 CB THR A 8 -6.973 17.921 3.551 1.00 0.00 C ATOM 103 OG1 THR A 8 -7.815 18.083 4.689 1.00 0.00 O ATOM 104 CG2 THR A 8 -7.825 17.116 2.567 1.00 0.00 C ATOM 0 H THR A 8 -4.909 18.958 4.592 1.00 0.00 H new ATOM 0 HA THR A 8 -6.164 16.269 4.640 1.00 0.00 H new ATOM 0 HB THR A 8 -6.616 18.828 3.064 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.613 18.593 4.436 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.658 17.728 2.221 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.214 16.820 1.714 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.211 16.226 3.064 1.00 0.00 H new HETATM 112 N DPN A 9 -4.174 17.410 2.307 1.00 0.00 N HETATM 113 CA DPN A 9 -3.295 16.990 1.229 1.00 0.00 C HETATM 114 C DPN A 9 -2.421 15.810 1.661 1.00 0.00 C HETATM 115 O DPN A 9 -2.050 14.974 0.840 1.00 0.00 O HETATM 116 CB DPN A 9 -4.185 16.560 0.062 1.00 0.00 C HETATM 117 CG DPN A 9 -4.074 17.461 -1.170 1.00 0.00 C HETATM 118 CD1 DPN A 9 -2.877 17.604 -1.802 1.00 0.00 C HETATM 119 CD2 DPN A 9 -5.169 18.117 -1.635 1.00 0.00 C HETATM 120 CE1 DPN A 9 -2.773 18.439 -2.946 1.00 0.00 C HETATM 121 CE2 DPN A 9 -5.066 18.953 -2.779 1.00 0.00 C HETATM 122 CZ DPN A 9 -3.870 19.096 -3.410 1.00 0.00 C HETATM 0 HZ DPN A 9 -3.790 19.737 -4.288 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -5.945 19.479 -3.151 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -1.814 18.553 -3.452 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -6.128 18.002 -1.130 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -1.998 17.078 -1.430 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -3.926 15.540 -0.222 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -5.222 16.545 0.396 1.00 0.00 H new HETATM 0 HA DPN A 9 -2.633 17.810 0.949 1.00 0.00 H new HETATM 0 H2 DPN A 9 -4.817 18.189 2.166 1.00 0.00 H new ATOM 132 N HIS A 10 -2.118 15.782 2.951 1.00 0.00 N ATOM 133 CA HIS A 10 -1.295 14.720 3.503 1.00 0.00 C ATOM 134 C HIS A 10 -2.012 13.378 3.338 1.00 0.00 C ATOM 135 O HIS A 10 -1.369 12.331 3.269 1.00 0.00 O ATOM 136 CB HIS A 10 -0.924 15.019 4.957 1.00 0.00 C ATOM 137 CG HIS A 10 0.221 15.992 5.110 1.00 0.00 C ATOM 138 ND1 HIS A 10 0.317 17.159 4.372 1.00 0.00 N ATOM 139 CD2 HIS A 10 1.315 15.960 5.923 1.00 0.00 C ATOM 140 CE1 HIS A 10 1.424 17.792 4.733 1.00 0.00 C ATOM 141 NE2 HIS A 10 2.041 17.047 5.694 1.00 0.00 N ATOM 0 H HIS A 10 -2.428 16.478 3.629 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.355 14.661 2.955 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.799 15.419 5.470 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.663 14.085 5.454 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.551 15.181 6.633 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.776 18.733 4.336 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.916 17.286 6.160 1.00 0.00 H new ATOM 149 N LEU A 11 -3.334 13.452 3.280 1.00 0.00 N ATOM 150 CA LEU A 11 -4.144 12.256 3.125 1.00 0.00 C ATOM 151 C LEU A 11 -3.950 11.693 1.716 1.00 0.00 C ATOM 152 O LEU A 11 -4.262 10.531 1.460 1.00 0.00 O ATOM 153 CB LEU A 11 -5.604 12.550 3.474 1.00 0.00 C ATOM 154 CG LEU A 11 -5.845 13.260 4.808 1.00 0.00 C ATOM 155 CD1 LEU A 11 -7.308 13.686 4.947 1.00 0.00 C ATOM 156 CD2 LEU A 11 -5.387 12.391 5.982 1.00 0.00 C ATOM 0 H LEU A 11 -3.864 14.322 3.338 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.822 11.484 3.824 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.031 13.160 2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.152 11.608 3.482 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.243 14.168 4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.451 14.188 5.904 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.567 14.368 4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.949 12.806 4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.569 12.919 6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.943 11.454 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.322 12.181 5.885 1.00 0.00 H new ATOM 167 N LEU A 12 -3.437 12.543 0.839 1.00 0.00 N ATOM 168 CA LEU A 12 -3.199 12.145 -0.538 1.00 0.00 C ATOM 169 C LEU A 12 -1.740 11.709 -0.693 1.00 0.00 C ATOM 170 O LEU A 12 -1.023 12.222 -1.549 1.00 0.00 O ATOM 171 CB LEU A 12 -3.611 13.262 -1.499 1.00 0.00 C ATOM 172 CG LEU A 12 -5.073 13.705 -1.422 1.00 0.00 C ATOM 173 CD1 LEU A 12 -5.310 14.961 -2.264 1.00 0.00 C ATOM 174 CD2 LEU A 12 -6.013 12.565 -1.818 1.00 0.00 C ATOM 0 H LEU A 12 -3.179 13.506 1.055 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.819 11.287 -0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.978 14.129 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.404 12.933 -2.517 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.298 13.963 -0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.357 15.255 -2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.680 15.770 -1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.062 14.753 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.046 12.907 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.796 12.253 -2.840 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.868 11.722 -1.142 1.00 0.00 H new ATOM 185 N ARG A 13 -1.345 10.766 0.150 1.00 0.00 N ATOM 186 CA ARG A 13 0.014 10.255 0.118 1.00 0.00 C ATOM 187 C ARG A 13 0.300 9.425 1.370 1.00 0.00 C ATOM 188 O ARG A 13 1.087 8.480 1.328 1.00 0.00 O ATOM 189 CB ARG A 13 1.029 11.396 0.028 1.00 0.00 C ATOM 190 CG ARG A 13 0.663 12.532 0.985 1.00 0.00 C ATOM 191 CD ARG A 13 1.807 13.541 1.102 1.00 0.00 C ATOM 192 NE ARG A 13 2.912 12.963 1.900 1.00 0.00 N ATOM 193 CZ ARG A 13 4.177 13.406 1.862 1.00 0.00 C ATOM 194 NH1 ARG A 13 4.504 14.434 1.067 1.00 0.00 N ATOM 195 NH2 ARG A 13 5.114 12.821 2.620 1.00 0.00 N ATOM 0 H ARG A 13 -1.943 10.343 0.860 1.00 0.00 H new ATOM 0 HA ARG A 13 0.111 9.627 -0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.025 11.022 0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.067 11.774 -0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.236 13.036 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.432 12.123 1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.167 13.812 0.109 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.449 14.457 1.572 1.00 0.00 H new ATOM 0 HE ARG A 13 2.698 12.179 2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.790 14.880 0.490 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.466 14.771 1.038 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.865 12.039 3.226 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.076 13.158 2.591 1.00 0.00 H new ATOM 206 N GLU A 14 -0.355 9.808 2.457 1.00 0.00 N ATOM 207 CA GLU A 14 -0.182 9.110 3.720 1.00 0.00 C ATOM 208 C GLU A 14 -1.164 7.940 3.819 1.00 0.00 C ATOM 209 O GLU A 14 -0.783 6.838 4.210 1.00 0.00 O ATOM 210 CB GLU A 14 -0.350 10.067 4.902 1.00 0.00 C ATOM 211 CG GLU A 14 0.877 10.969 5.054 1.00 0.00 C ATOM 212 CD GLU A 14 1.872 10.379 6.055 1.00 0.00 C ATOM 213 OE1 GLU A 14 1.659 10.603 7.266 1.00 0.00 O ATOM 214 OE2 GLU A 14 2.823 9.716 5.587 1.00 0.00 O ATOM 0 H GLU A 14 -1.006 10.592 2.489 1.00 0.00 H new ATOM 0 HA GLU A 14 0.832 8.712 3.757 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.240 10.679 4.756 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.502 9.496 5.818 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.362 11.095 4.086 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.566 11.959 5.386 1.00 0.00 H new ATOM 219 N VAL A 15 -2.407 8.220 3.459 1.00 0.00 N ATOM 220 CA VAL A 15 -3.446 7.205 3.502 1.00 0.00 C ATOM 221 C VAL A 15 -3.342 6.321 2.258 1.00 0.00 C ATOM 222 O VAL A 15 -3.854 5.202 2.241 1.00 0.00 O ATOM 223 CB VAL A 15 -4.818 7.866 3.654 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.930 6.816 3.697 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.861 8.762 4.894 1.00 0.00 C ATOM 0 H VAL A 15 -2.719 9.136 3.136 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.313 6.560 4.370 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.985 8.496 2.780 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.895 7.312 3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.921 6.238 2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.768 6.149 4.544 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.847 9.219 4.978 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.662 8.163 5.783 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.105 9.542 4.805 1.00 0.00 H new ATOM 235 N LEU A 16 -2.676 6.857 1.245 1.00 0.00 N ATOM 236 CA LEU A 16 -2.499 6.131 -0.002 1.00 0.00 C ATOM 237 C LEU A 16 -1.260 5.239 0.106 1.00 0.00 C ATOM 238 O LEU A 16 -1.060 4.348 -0.719 1.00 0.00 O ATOM 239 CB LEU A 16 -2.459 7.100 -1.184 1.00 0.00 C ATOM 240 CG LEU A 16 -3.690 7.989 -1.366 1.00 0.00 C ATOM 241 CD1 LEU A 16 -3.400 9.139 -2.332 1.00 0.00 C ATOM 242 CD2 LEU A 16 -4.902 7.164 -1.804 1.00 0.00 C ATOM 0 H LEU A 16 -2.253 7.785 1.262 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.350 5.475 -0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.585 7.742 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.315 6.522 -2.097 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.934 8.434 -0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.292 9.755 -2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.586 9.748 -1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.115 8.735 -3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.764 7.820 -1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.684 6.671 -2.752 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.123 6.412 -1.047 1.00 0.00 H new ATOM 253 N GLU A 17 -0.463 5.508 1.128 1.00 0.00 N ATOM 254 CA GLU A 17 0.751 4.741 1.354 1.00 0.00 C ATOM 255 C GLU A 17 0.434 3.468 2.140 1.00 0.00 C ATOM 256 O GLU A 17 1.104 2.449 1.975 1.00 0.00 O ATOM 257 CB GLU A 17 1.806 5.582 2.073 1.00 0.00 C ATOM 258 CG GLU A 17 3.000 5.864 1.158 1.00 0.00 C ATOM 259 CD GLU A 17 4.318 5.748 1.926 1.00 0.00 C ATOM 260 OE1 GLU A 17 4.294 6.037 3.143 1.00 0.00 O ATOM 261 OE2 GLU A 17 5.320 5.373 1.280 1.00 0.00 O ATOM 0 H GLU A 17 -0.633 6.247 1.810 1.00 0.00 H new ATOM 0 HA GLU A 17 1.162 4.455 0.386 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.364 6.523 2.401 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.144 5.060 2.968 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.998 5.162 0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.909 6.864 0.733 1.00 0.00 H new HETATM 266 N NLE A 18 -0.586 3.566 2.979 1.00 0.00 N HETATM 267 CA NLE A 18 -0.999 2.435 3.793 1.00 0.00 C HETATM 268 C NLE A 18 -2.517 2.256 3.753 1.00 0.00 C HETATM 269 O NLE A 18 -3.242 3.166 3.353 1.00 0.00 O HETATM 270 CB NLE A 18 -0.539 2.645 5.246 1.00 0.00 C HETATM 271 CG NLE A 18 -0.950 4.054 5.712 1.00 0.00 C HETATM 272 CD NLE A 18 -2.461 4.077 5.998 1.00 0.00 C HETATM 273 CE NLE A 18 -2.721 4.839 7.309 1.00 0.00 C HETATM 0 HG3 NLE A 18 -0.395 4.329 6.609 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -0.702 4.789 4.946 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -2.203 4.341 8.128 1.00 0.00 H new HETATM 0 HE2 NLE A 18 -2.353 5.861 7.215 1.00 0.00 H new HETATM 0 HE1 NLE A 18 -3.791 4.856 7.514 1.00 0.00 H new HETATM 0 HD3 NLE A 18 -2.991 4.556 5.175 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -2.844 3.059 6.074 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -0.986 1.891 5.894 1.00 0.00 H new HETATM 0 HB2 NLE A 18 0.542 2.527 5.318 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.537 1.535 3.389 1.00 0.00 H new HETATM 0 H NLE A 18 -1.284 4.116 2.479 1.00 0.00 H new ATOM 285 N ALA A 19 -2.954 1.078 4.173 1.00 0.00 N ATOM 286 CA ALA A 19 -4.373 0.769 4.190 1.00 0.00 C ATOM 287 C ALA A 19 -4.861 0.547 2.757 1.00 0.00 C ATOM 288 O ALA A 19 -6.054 0.366 2.524 1.00 0.00 O ATOM 289 CB ALA A 19 -5.132 1.894 4.896 1.00 0.00 C ATOM 0 H ALA A 19 -2.350 0.326 4.504 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.558 -0.150 4.747 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.197 1.662 4.909 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.769 1.991 5.919 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.971 2.831 4.364 1.00 0.00 H new ATOM 295 N ARG A 20 -3.910 0.566 1.833 1.00 0.00 N ATOM 296 CA ARG A 20 -4.227 0.368 0.429 1.00 0.00 C ATOM 297 C ARG A 20 -3.540 -0.893 -0.097 1.00 0.00 C ATOM 298 O ARG A 20 -4.118 -1.633 -0.892 1.00 0.00 O ATOM 299 CB ARG A 20 -3.785 1.569 -0.409 1.00 0.00 C ATOM 300 CG ARG A 20 -4.691 2.777 -0.157 1.00 0.00 C ATOM 301 CD ARG A 20 -5.452 3.165 -1.427 1.00 0.00 C ATOM 302 NE ARG A 20 -6.842 2.661 -1.359 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.621 2.458 -2.430 1.00 0.00 C ATOM 304 NH1 ARG A 20 -7.152 2.715 -3.658 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.870 1.998 -2.273 1.00 0.00 N ATOM 0 H ARG A 20 -2.920 0.715 2.030 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.308 0.259 0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.754 1.826 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.808 1.307 -1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.399 2.546 0.639 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.092 3.621 0.184 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.455 4.249 -1.542 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.950 2.753 -2.302 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.231 2.455 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.202 3.065 -3.778 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.745 2.560 -4.473 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.228 1.802 -1.338 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.463 1.844 -3.089 1.00 0.00 H new ATOM 316 N ALA A 21 -2.317 -1.100 0.367 1.00 0.00 N ATOM 317 CA ALA A 21 -1.544 -2.258 -0.048 1.00 0.00 C ATOM 318 C ALA A 21 -1.725 -3.379 0.978 1.00 0.00 C ATOM 319 O ALA A 21 -1.439 -4.540 0.689 1.00 0.00 O ATOM 320 CB ALA A 21 -0.078 -1.859 -0.223 1.00 0.00 C ATOM 0 H ALA A 21 -1.842 -0.485 1.027 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.896 -2.630 -1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.501 -2.728 -0.534 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.001 -1.081 -0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.312 -1.483 0.723 1.00 0.00 H new ATOM 326 N GLU A 22 -2.198 -2.992 2.153 1.00 0.00 N ATOM 327 CA GLU A 22 -2.420 -3.950 3.223 1.00 0.00 C ATOM 328 C GLU A 22 -3.518 -4.939 2.830 1.00 0.00 C ATOM 329 O GLU A 22 -3.601 -6.033 3.386 1.00 0.00 O ATOM 330 CB GLU A 22 -2.766 -3.238 4.533 1.00 0.00 C ATOM 331 CG GLU A 22 -2.881 -4.237 5.686 1.00 0.00 C ATOM 332 CD GLU A 22 -2.750 -3.533 7.037 1.00 0.00 C ATOM 333 OE1 GLU A 22 -3.679 -2.767 7.371 1.00 0.00 O ATOM 334 OE2 GLU A 22 -1.722 -3.776 7.707 1.00 0.00 O ATOM 0 H GLU A 22 -2.434 -2.028 2.388 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.497 -4.507 3.383 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.999 -2.499 4.763 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.706 -2.698 4.420 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.840 -4.751 5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.106 -4.997 5.592 1.00 0.00 H new ATOM 339 N GLN A 23 -4.334 -4.520 1.874 1.00 0.00 N ATOM 340 CA GLN A 23 -5.424 -5.356 1.400 1.00 0.00 C ATOM 341 C GLN A 23 -5.157 -5.813 -0.036 1.00 0.00 C ATOM 342 O GLN A 23 -6.087 -5.963 -0.826 1.00 0.00 O ATOM 343 CB GLN A 23 -6.762 -4.622 1.501 1.00 0.00 C ATOM 344 CG GLN A 23 -6.791 -3.403 0.577 1.00 0.00 C ATOM 345 CD GLN A 23 -7.480 -2.217 1.254 1.00 0.00 C ATOM 346 OE1 GLN A 23 -7.017 -1.944 2.471 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -8.375 -1.592 0.709 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.262 -3.612 1.415 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.482 -6.239 2.037 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.574 -5.301 1.239 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.931 -4.306 2.531 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.773 -3.127 0.301 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.315 -3.654 -0.345 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.683 -1.854 -0.227 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.815 -0.807 1.190 1.00 0.00 H new ATOM 354 N LEU A 24 -3.881 -6.022 -0.328 1.00 0.00 N ATOM 355 CA LEU A 24 -3.481 -6.459 -1.655 1.00 0.00 C ATOM 356 C LEU A 24 -1.966 -6.681 -1.678 1.00 0.00 C ATOM 357 O LEU A 24 -1.309 -6.393 -2.676 1.00 0.00 O ATOM 358 CB LEU A 24 -3.973 -5.473 -2.716 1.00 0.00 C ATOM 359 CG LEU A 24 -2.955 -4.434 -3.191 1.00 0.00 C ATOM 360 CD1 LEU A 24 -2.317 -4.859 -4.516 1.00 0.00 C ATOM 361 CD2 LEU A 24 -3.590 -3.045 -3.280 1.00 0.00 C ATOM 0 H LEU A 24 -3.112 -5.897 0.331 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.949 -7.413 -1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.313 -6.041 -3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.841 -4.947 -2.319 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.156 -4.375 -2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.597 -4.104 -4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.807 -5.814 -4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.091 -4.963 -5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.845 -2.325 -3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.420 -3.069 -3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.958 -2.750 -2.297 1.00 0.00 H new ATOM 372 N ALA A 25 -1.459 -7.191 -0.566 1.00 0.00 N ATOM 373 CA ALA A 25 -0.035 -7.454 -0.446 1.00 0.00 C ATOM 374 C ALA A 25 0.184 -8.618 0.523 1.00 0.00 C ATOM 375 O ALA A 25 1.030 -8.540 1.413 1.00 0.00 O ATOM 376 CB ALA A 25 0.684 -6.181 0.002 1.00 0.00 C ATOM 0 H ALA A 25 -2.008 -7.429 0.260 1.00 0.00 H new ATOM 0 HA ALA A 25 0.384 -7.743 -1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.752 -6.379 0.092 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.522 -5.393 -0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.292 -5.862 0.968 1.00 0.00 H new ATOM 382 N GLN A 26 -0.593 -9.671 0.318 1.00 0.00 N ATOM 383 CA GLN A 26 -0.495 -10.850 1.162 1.00 0.00 C ATOM 384 C GLN A 26 -1.495 -11.914 0.706 1.00 0.00 C ATOM 385 O GLN A 26 -1.104 -13.010 0.310 1.00 0.00 O ATOM 386 CB GLN A 26 -0.710 -10.490 2.634 1.00 0.00 C ATOM 387 CG GLN A 26 0.368 -11.124 3.515 1.00 0.00 C ATOM 388 CD GLN A 26 1.563 -10.183 3.680 1.00 0.00 C ATOM 389 OE1 GLN A 26 1.453 -9.079 4.188 1.00 0.00 O ATOM 390 NE2 GLN A 26 2.711 -10.681 3.226 1.00 0.00 N ATOM 0 H GLN A 26 -1.294 -9.733 -0.421 1.00 0.00 H new ATOM 0 HA GLN A 26 0.510 -11.260 1.065 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.692 -9.407 2.754 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.694 -10.830 2.956 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.050 -11.362 4.493 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.699 -12.064 3.072 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.734 -11.613 2.812 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.567 -10.131 3.293 1.00 0.00 H new ATOM 397 N GLN A 27 -2.768 -11.553 0.777 1.00 0.00 N ATOM 398 CA GLN A 27 -3.828 -12.463 0.377 1.00 0.00 C ATOM 399 C GLN A 27 -3.915 -12.538 -1.149 1.00 0.00 C ATOM 400 O GLN A 27 -4.214 -13.593 -1.705 1.00 0.00 O ATOM 401 CB GLN A 27 -5.169 -12.043 0.983 1.00 0.00 C ATOM 402 CG GLN A 27 -6.003 -13.265 1.369 1.00 0.00 C ATOM 403 CD GLN A 27 -6.649 -13.078 2.743 1.00 0.00 C ATOM 404 OE1 GLN A 27 -7.286 -12.077 3.027 1.00 0.00 O ATOM 405 NE2 GLN A 27 -6.448 -14.094 3.578 1.00 0.00 N ATOM 0 H GLN A 27 -3.089 -10.642 1.106 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.590 -13.457 0.757 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.996 -11.424 1.863 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.720 -11.433 0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.777 -13.433 0.620 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.371 -14.153 1.379 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.905 -14.903 3.276 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.837 -14.064 4.520 1.00 0.00 H new ATOM 412 N GLU A 28 -3.648 -11.405 -1.781 1.00 0.00 N ATOM 413 CA GLU A 28 -3.693 -11.329 -3.232 1.00 0.00 C ATOM 414 C GLU A 28 -2.744 -12.361 -3.846 1.00 0.00 C ATOM 415 O GLU A 28 -2.975 -12.839 -4.956 1.00 0.00 O ATOM 416 CB GLU A 28 -3.358 -9.918 -3.718 1.00 0.00 C ATOM 417 CG GLU A 28 -4.238 -9.523 -4.905 1.00 0.00 C ATOM 418 CD GLU A 28 -3.869 -10.329 -6.153 1.00 0.00 C ATOM 419 OE1 GLU A 28 -2.680 -10.583 -6.397 1.00 0.00 O ATOM 0 H GLU A 28 -3.400 -10.532 -1.316 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.708 -11.558 -3.558 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.498 -9.207 -2.904 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.308 -9.869 -4.007 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.286 -9.690 -4.657 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.124 -8.458 -5.108 1.00 0.00 H new ATOM 426 N HIS A 29 -1.695 -12.673 -3.098 1.00 0.00 N ATOM 427 CA HIS A 29 -0.711 -13.639 -3.555 1.00 0.00 C ATOM 428 C HIS A 29 -1.340 -15.031 -3.601 1.00 0.00 C ATOM 429 O HIS A 29 -0.994 -15.846 -4.455 1.00 0.00 O ATOM 430 CB HIS A 29 0.547 -13.584 -2.686 1.00 0.00 C ATOM 431 CG HIS A 29 1.494 -12.463 -3.043 1.00 0.00 C ATOM 432 ND1 HIS A 29 1.214 -11.133 -2.779 1.00 0.00 N ATOM 433 CD2 HIS A 29 2.717 -12.486 -3.646 1.00 0.00 C ATOM 434 CE1 HIS A 29 2.230 -10.400 -3.208 1.00 0.00 C ATOM 435 NE2 HIS A 29 3.160 -11.239 -3.745 1.00 0.00 N ATOM 0 H HIS A 29 -1.506 -12.274 -2.179 1.00 0.00 H new ATOM 0 HA HIS A 29 -0.394 -13.390 -4.568 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.251 -13.476 -1.643 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.076 -14.533 -2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.237 -13.370 -3.986 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.308 -9.325 -3.144 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.050 -10.955 -4.155 1.00 0.00 H new ATOM 443 N SER A 30 -2.256 -15.263 -2.671 1.00 0.00 N ATOM 444 CA SER A 30 -2.937 -16.544 -2.594 1.00 0.00 C ATOM 445 C SER A 30 -3.982 -16.649 -3.707 1.00 0.00 C ATOM 446 O SER A 30 -4.656 -17.668 -3.836 1.00 0.00 O ATOM 447 CB SER A 30 -3.598 -16.735 -1.227 1.00 0.00 C ATOM 448 OG SER A 30 -4.949 -16.284 -1.219 1.00 0.00 O ATOM 0 H SER A 30 -2.542 -14.585 -1.965 1.00 0.00 H new ATOM 0 HA SER A 30 -2.196 -17.333 -2.723 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.566 -17.790 -0.953 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.030 -16.192 -0.471 1.00 0.00 H new ATOM 0 HG SER A 30 -4.973 -15.319 -1.391 1.00 0.00 H new ATOM 453 N LYS A 31 -4.081 -15.580 -4.483 1.00 0.00 N ATOM 454 CA LYS A 31 -5.032 -15.539 -5.582 1.00 0.00 C ATOM 455 C LYS A 31 -4.304 -15.845 -6.893 1.00 0.00 C ATOM 456 O LYS A 31 -4.871 -16.462 -7.792 1.00 0.00 O ATOM 457 CB LYS A 31 -5.782 -14.205 -5.592 1.00 0.00 C ATOM 458 CG LYS A 31 -6.413 -13.941 -6.960 1.00 0.00 C ATOM 459 CD LYS A 31 -5.684 -12.813 -7.693 1.00 0.00 C ATOM 460 CE LYS A 31 -5.789 -11.498 -6.917 1.00 0.00 C ATOM 461 NZ LYS A 31 -4.988 -11.563 -5.675 1.00 0.00 N ATOM 0 H LYS A 31 -3.519 -14.736 -4.373 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.795 -16.307 -5.454 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.557 -14.214 -4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.096 -13.396 -5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.381 -14.850 -7.561 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.464 -13.679 -6.835 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.635 -13.079 -7.825 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.109 -12.687 -8.689 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.440 -10.673 -7.539 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.832 -11.295 -6.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.645 -10.611 -5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.579 -11.926 -4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.176 -12.197 -5.818 1.00 0.00 H new ATOM 473 N ARG A 32 -3.058 -15.397 -6.959 1.00 0.00 N ATOM 474 CA ARG A 32 -2.247 -15.615 -8.144 1.00 0.00 C ATOM 475 C ARG A 32 -2.224 -17.102 -8.505 1.00 0.00 C ATOM 476 O ARG A 32 -2.594 -17.480 -9.616 1.00 0.00 O ATOM 477 CB ARG A 32 -0.813 -15.128 -7.927 1.00 0.00 C ATOM 478 CG ARG A 32 -0.767 -13.605 -7.786 1.00 0.00 C ATOM 479 CD ARG A 32 -0.188 -12.954 -9.043 1.00 0.00 C ATOM 480 NE ARG A 32 0.988 -12.128 -8.689 1.00 0.00 N ATOM 481 CZ ARG A 32 2.134 -12.622 -8.203 1.00 0.00 C ATOM 482 NH1 ARG A 32 2.266 -13.941 -8.007 1.00 0.00 N ATOM 483 NH2 ARG A 32 3.149 -11.796 -7.910 1.00 0.00 N ATOM 0 H ARG A 32 -2.591 -14.884 -6.211 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.692 -15.046 -8.960 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.399 -15.592 -7.032 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.189 -15.438 -8.765 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.771 -13.223 -7.604 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.162 -13.335 -6.921 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.100 -13.722 -9.761 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.946 -12.336 -9.524 1.00 0.00 H new ATOM 0 HE ARG A 32 0.921 -11.119 -8.824 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.493 -14.569 -8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.139 -14.317 -7.637 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.048 -10.792 -8.057 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.022 -12.172 -7.540 1.00 0.00 H new ATOM 494 N LYS A 33 -1.786 -17.904 -7.547 1.00 0.00 N ATOM 495 CA LYS A 33 -1.710 -19.341 -7.750 1.00 0.00 C ATOM 496 C LYS A 33 -0.671 -19.644 -8.831 1.00 0.00 C ATOM 497 O LYS A 33 -0.973 -20.315 -9.818 1.00 0.00 O ATOM 498 CB LYS A 33 -3.096 -19.914 -8.052 1.00 0.00 C ATOM 499 CG LYS A 33 -3.868 -20.188 -6.759 1.00 0.00 C ATOM 500 CD LYS A 33 -4.572 -21.544 -6.820 1.00 0.00 C ATOM 501 CE LYS A 33 -5.832 -21.548 -5.949 1.00 0.00 C ATOM 502 NZ LYS A 33 -6.046 -22.885 -5.353 1.00 0.00 N ATOM 0 H LYS A 33 -1.480 -17.586 -6.627 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.377 -19.837 -6.838 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.656 -19.214 -8.673 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.996 -20.837 -8.623 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.184 -20.167 -5.911 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.603 -19.400 -6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.838 -21.773 -7.852 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.891 -22.327 -6.485 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.738 -20.802 -5.160 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.697 -21.268 -6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.904 -22.870 -4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.157 -23.589 -6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.227 -23.137 -4.763 1.00 0.00 H new ATOM 512 N LEU A 34 0.533 -19.136 -8.610 1.00 0.00 N ATOM 513 CA LEU A 34 1.619 -19.344 -9.554 1.00 0.00 C ATOM 514 C LEU A 34 2.305 -20.677 -9.249 1.00 0.00 C ATOM 515 O LEU A 34 2.359 -21.561 -10.103 1.00 0.00 O ATOM 516 CB LEU A 34 2.570 -18.147 -9.548 1.00 0.00 C ATOM 517 CG LEU A 34 2.672 -17.364 -10.859 1.00 0.00 C ATOM 518 CD1 LEU A 34 3.693 -18.004 -11.801 1.00 0.00 C ATOM 519 CD2 LEU A 34 1.299 -17.214 -11.516 1.00 0.00 C ATOM 0 H LEU A 34 0.781 -18.581 -7.791 1.00 0.00 H new ATOM 0 HA LEU A 34 1.233 -19.409 -10.571 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.254 -17.461 -8.762 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.566 -18.501 -9.281 1.00 0.00 H new ATOM 0 HG LEU A 34 3.030 -16.360 -10.631 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.746 -17.428 -12.725 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.673 -18.014 -11.323 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.389 -19.026 -12.027 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.400 -16.654 -12.446 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.888 -18.201 -11.730 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.629 -16.680 -10.842 1.00 0.00 H new HETATM 530 N NLE A 35 2.811 -20.780 -8.029 1.00 0.00 N HETATM 531 CA NLE A 35 3.492 -21.990 -7.601 1.00 0.00 C HETATM 532 C NLE A 35 3.029 -22.415 -6.206 1.00 0.00 C HETATM 533 O NLE A 35 3.850 -22.615 -5.312 1.00 0.00 O HETATM 534 CB NLE A 35 5.013 -21.755 -7.594 1.00 0.00 C HETATM 535 CG NLE A 35 5.341 -20.564 -6.677 1.00 0.00 C HETATM 536 CD NLE A 35 6.840 -20.587 -6.327 1.00 0.00 C HETATM 537 CE NLE A 35 7.656 -20.120 -7.547 1.00 0.00 C HETATM 0 HG3 NLE A 35 5.086 -19.628 -7.173 1.00 0.00 H new HETATM 0 HG2 NLE A 35 4.743 -20.616 -5.767 1.00 0.00 H new HETATM 0 HE3 NLE A 35 7.468 -20.788 -8.388 1.00 0.00 H new HETATM 0 HE2 NLE A 35 7.360 -19.106 -7.816 1.00 0.00 H new HETATM 0 HE1 NLE A 35 8.718 -20.135 -7.302 1.00 0.00 H new HETATM 0 HD3 NLE A 35 7.036 -19.937 -5.474 1.00 0.00 H new HETATM 0 HD2 NLE A 35 7.142 -21.593 -6.037 1.00 0.00 H new HETATM 0 HB3 NLE A 35 5.529 -22.650 -7.245 1.00 0.00 H new HETATM 0 HB2 NLE A 35 5.366 -21.557 -8.606 1.00 0.00 H new HETATM 0 HA NLE A 35 3.247 -22.788 -8.302 1.00 0.00 H new HETATM 0 H NLE A 35 2.127 -20.336 -7.416 1.00 0.00 H new ATOM 549 N GLU A 36 1.718 -22.540 -6.063 1.00 0.00 N ATOM 550 CA GLU A 36 1.138 -22.936 -4.792 1.00 0.00 C ATOM 551 C GLU A 36 0.686 -24.397 -4.848 1.00 0.00 C ATOM 552 O GLU A 36 1.202 -25.239 -4.113 1.00 0.00 O ATOM 553 CB GLU A 36 -0.024 -22.018 -4.409 1.00 0.00 C ATOM 554 CG GLU A 36 0.090 -21.570 -2.950 1.00 0.00 C ATOM 555 CD GLU A 36 -1.216 -21.830 -2.194 1.00 0.00 C ATOM 556 OE1 GLU A 36 -1.619 -23.012 -2.148 1.00 0.00 O ATOM 557 OE2 GLU A 36 -1.780 -20.840 -1.680 1.00 0.00 O ATOM 0 H GLU A 36 1.041 -22.374 -6.807 1.00 0.00 H new ATOM 0 HA GLU A 36 1.902 -22.841 -4.021 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.033 -21.145 -5.062 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.969 -22.539 -4.561 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.908 -22.103 -2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.333 -20.508 -2.910 1.00 0.00 H new ATOM 562 N ILE A 37 -0.272 -24.654 -5.726 1.00 0.00 N ATOM 563 CA ILE A 37 -0.799 -25.999 -5.887 1.00 0.00 C ATOM 564 C ILE A 37 -1.421 -26.459 -4.568 1.00 0.00 C ATOM 565 O ILE A 37 -1.056 -25.968 -3.501 1.00 0.00 O ATOM 566 CB ILE A 37 0.286 -26.938 -6.417 1.00 0.00 C ATOM 567 CG1 ILE A 37 0.445 -26.793 -7.933 1.00 0.00 C ATOM 568 CG2 ILE A 37 0.005 -28.386 -6.006 1.00 0.00 C ATOM 569 CD1 ILE A 37 -0.873 -27.087 -8.652 1.00 0.00 C ATOM 0 H ILE A 37 -0.697 -23.954 -6.334 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.592 -26.012 -6.635 1.00 0.00 H new ATOM 0 HB ILE A 37 1.236 -26.653 -5.965 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.777 -25.783 -8.173 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.217 -27.475 -8.288 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.791 -29.034 -6.395 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.019 -28.457 -4.919 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.957 -28.699 -6.411 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.733 -26.977 -9.727 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.189 -28.106 -8.429 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.637 -26.388 -8.312 1.00 0.00 H new ATOM 580 N ILE A 38 -2.350 -27.396 -4.683 1.00 0.00 N ATOM 581 CA ILE A 38 -3.026 -27.929 -3.514 1.00 0.00 C ATOM 582 C ILE A 38 -2.180 -29.051 -2.907 1.00 0.00 C ATOM 583 O ILE A 38 -0.956 -29.037 -3.016 1.00 0.00 O ATOM 584 CB ILE A 38 -4.452 -28.357 -3.867 1.00 0.00 C ATOM 585 CG1 ILE A 38 -5.229 -27.203 -4.506 1.00 0.00 C ATOM 586 CG2 ILE A 38 -5.173 -28.924 -2.643 1.00 0.00 C ATOM 587 CD1 ILE A 38 -5.608 -26.153 -3.460 1.00 0.00 C ATOM 0 H ILE A 38 -2.651 -27.800 -5.570 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.129 -27.158 -2.750 1.00 0.00 H new ATOM 0 HB ILE A 38 -4.395 -29.156 -4.606 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.625 -26.742 -5.288 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -6.130 -27.587 -4.984 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -6.184 -29.220 -2.921 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.630 -29.793 -2.271 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.219 -28.164 -1.863 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -6.159 -25.344 -3.940 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -6.232 -26.612 -2.693 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.704 -25.754 -3.001 1.00 0.00 H new TER 598 ILE A 38