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 Set 1.1: A 27 GLN : amide:sc= -1.39 X(o=-1.3,f=-1.6) USER MOD Set 1.2: A 30 SER OG : rot 160:sc= 0.0581 USER MOD Single : A 4 SER OG : rot 39:sc= 0.266 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.594 K(o=-0.59,f=-1.7) USER MOD Single : A 23 GLN : amide:sc= 0.165 K(o=0.17,f=-0.62) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HE2:sc= 0.14 K(o=0.14,f=-3.7!) USER MOD Single : A 31 LYS NZ :NH3+ -173:sc= -29.7! (180deg=-31.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 6.923 16.827 17.408 1.00 0.00 N ATOM 2 CA PRO A 1 6.415 17.436 16.191 1.00 0.00 C ATOM 3 C PRO A 1 4.909 17.689 16.293 1.00 0.00 C ATOM 4 O PRO A 1 4.225 17.069 17.105 1.00 0.00 O ATOM 5 CB PRO A 1 6.780 16.463 15.083 1.00 0.00 C ATOM 6 CG PRO A 1 7.062 15.136 15.767 1.00 0.00 C ATOM 7 CD PRO A 1 7.211 15.403 17.256 1.00 0.00 C ATOM 0 H2 PRO A 1 6.241 16.953 18.156 1.00 0.00 H new ATOM 0 H3 PRO A 1 7.773 17.312 17.696 1.00 0.00 H new ATOM 0 HA PRO A 1 6.848 18.418 15.999 1.00 0.00 H new ATOM 0 HB2 PRO A 1 5.966 16.366 14.365 1.00 0.00 H new ATOM 0 HB3 PRO A 1 7.653 16.810 14.531 1.00 0.00 H new ATOM 0 HG2 PRO A 1 6.250 14.432 15.585 1.00 0.00 H new ATOM 0 HG3 PRO A 1 7.970 14.685 15.367 1.00 0.00 H new ATOM 0 HD2 PRO A 1 6.519 14.795 17.839 1.00 0.00 H new ATOM 0 HD3 PRO A 1 8.216 15.163 17.603 1.00 0.00 H new ATOM 12 N PRO A 2 4.425 18.627 15.435 1.00 0.00 N ATOM 13 CA PRO A 2 3.013 18.970 15.420 1.00 0.00 C ATOM 14 C PRO A 2 2.189 17.874 14.743 1.00 0.00 C ATOM 15 O PRO A 2 2.610 17.312 13.732 1.00 0.00 O ATOM 16 CB PRO A 2 2.941 20.303 14.694 1.00 0.00 C ATOM 17 CG PRO A 2 4.245 20.431 13.924 1.00 0.00 C ATOM 18 CD PRO A 2 5.206 19.382 14.459 1.00 0.00 C ATOM 0 HA PRO A 2 2.589 19.053 16.421 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.085 20.335 14.020 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.822 21.126 15.399 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.075 20.284 12.857 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.664 21.430 14.045 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.572 18.737 13.661 1.00 0.00 H new ATOM 0 HD3 PRO A 2 6.078 19.843 14.922 1.00 0.00 H new ATOM 23 N ILE A 3 1.031 17.602 15.325 1.00 0.00 N ATOM 24 CA ILE A 3 0.144 16.584 14.790 1.00 0.00 C ATOM 25 C ILE A 3 -1.308 17.030 14.972 1.00 0.00 C ATOM 26 O ILE A 3 -2.150 16.250 15.413 1.00 0.00 O ATOM 27 CB ILE A 3 0.452 15.222 15.416 1.00 0.00 C ATOM 28 CG1 ILE A 3 0.121 14.085 14.448 1.00 0.00 C ATOM 29 CG2 ILE A 3 -0.267 15.060 16.757 1.00 0.00 C ATOM 30 CD1 ILE A 3 1.392 13.525 13.806 1.00 0.00 C ATOM 0 H ILE A 3 0.686 18.070 16.163 1.00 0.00 H new ATOM 0 HA ILE A 3 0.308 16.462 13.719 1.00 0.00 H new ATOM 0 HB ILE A 3 1.522 15.173 15.616 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.403 13.291 14.980 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.553 14.448 13.672 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.031 14.084 17.181 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.061 15.842 17.442 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.343 15.139 16.605 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.129 12.718 13.122 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.900 14.316 13.255 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.053 13.141 14.583 1.00 0.00 H new ATOM 41 N SER A 4 -1.556 18.284 14.623 1.00 0.00 N ATOM 42 CA SER A 4 -2.891 18.843 14.743 1.00 0.00 C ATOM 43 C SER A 4 -3.030 20.065 13.833 1.00 0.00 C ATOM 44 O SER A 4 -3.103 21.196 14.313 1.00 0.00 O ATOM 45 CB SER A 4 -3.203 19.222 16.192 1.00 0.00 C ATOM 46 OG SER A 4 -3.898 18.184 16.877 1.00 0.00 O ATOM 0 H SER A 4 -0.855 18.928 14.257 1.00 0.00 H new ATOM 0 HA SER A 4 -3.608 18.083 14.433 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.274 19.444 16.717 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.803 20.132 16.208 1.00 0.00 H new ATOM 0 HG SER A 4 -3.540 17.314 16.602 1.00 0.00 H new ATOM 51 N LEU A 5 -3.062 19.799 12.536 1.00 0.00 N ATOM 52 CA LEU A 5 -3.190 20.863 11.556 1.00 0.00 C ATOM 53 C LEU A 5 -1.807 21.452 11.264 1.00 0.00 C ATOM 54 O LEU A 5 -1.601 22.656 11.402 1.00 0.00 O ATOM 55 CB LEU A 5 -4.215 21.899 12.020 1.00 0.00 C ATOM 56 CG LEU A 5 -5.480 21.344 12.676 1.00 0.00 C ATOM 57 CD1 LEU A 5 -5.872 22.172 13.901 1.00 0.00 C ATOM 58 CD2 LEU A 5 -6.623 21.242 11.663 1.00 0.00 C ATOM 0 H LEU A 5 -3.001 18.861 12.141 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.574 20.469 10.615 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.728 22.571 12.727 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.510 22.500 11.160 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.268 20.334 13.026 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.775 21.755 14.348 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.062 22.149 14.630 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.059 23.202 13.599 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.511 20.845 12.155 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.843 22.231 11.262 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.331 20.577 10.850 1.00 0.00 H new ATOM 69 N ASP A 6 -0.897 20.575 10.868 1.00 0.00 N ATOM 70 CA ASP A 6 0.458 20.993 10.557 1.00 0.00 C ATOM 71 C ASP A 6 1.168 19.876 9.787 1.00 0.00 C ATOM 72 O ASP A 6 1.862 20.140 8.806 1.00 0.00 O ATOM 73 CB ASP A 6 1.257 21.268 11.833 1.00 0.00 C ATOM 74 CG ASP A 6 2.116 22.533 11.798 1.00 0.00 C ATOM 75 OD1 ASP A 6 1.545 23.615 12.052 1.00 0.00 O ATOM 76 OD2 ASP A 6 3.326 22.389 11.518 1.00 0.00 O ATOM 0 H ASP A 6 -1.072 19.576 10.755 1.00 0.00 H new ATOM 0 HA ASP A 6 0.401 21.905 9.963 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.562 21.342 12.670 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.904 20.413 12.030 1.00 0.00 H new ATOM 80 N LEU A 7 0.967 18.656 10.259 1.00 0.00 N ATOM 81 CA LEU A 7 1.580 17.499 9.627 1.00 0.00 C ATOM 82 C LEU A 7 0.510 16.719 8.859 1.00 0.00 C ATOM 83 O LEU A 7 0.487 15.489 8.899 1.00 0.00 O ATOM 84 CB LEU A 7 2.331 16.658 10.662 1.00 0.00 C ATOM 85 CG LEU A 7 3.857 16.769 10.635 1.00 0.00 C ATOM 86 CD1 LEU A 7 4.479 16.066 11.843 1.00 0.00 C ATOM 87 CD2 LEU A 7 4.422 16.246 9.314 1.00 0.00 C ATOM 0 H LEU A 7 0.389 18.442 11.071 1.00 0.00 H new ATOM 0 HA LEU A 7 2.330 17.813 8.901 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.983 16.943 11.655 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.060 15.612 10.518 1.00 0.00 H new ATOM 0 HG LEU A 7 4.124 17.824 10.703 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.564 16.160 11.800 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.111 16.526 12.760 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.205 15.011 11.831 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.508 16.337 9.322 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.146 15.199 9.189 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.015 16.829 8.488 1.00 0.00 H new ATOM 98 N THR A 8 -0.347 17.465 8.180 1.00 0.00 N ATOM 99 CA THR A 8 -1.416 16.857 7.404 1.00 0.00 C ATOM 100 C THR A 8 -0.980 16.677 5.948 1.00 0.00 C ATOM 101 O THR A 8 -1.179 15.611 5.365 1.00 0.00 O ATOM 102 CB THR A 8 -2.665 17.726 7.561 1.00 0.00 C ATOM 103 OG1 THR A 8 -3.141 17.416 8.867 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.803 17.287 6.637 1.00 0.00 C ATOM 0 H THR A 8 -0.324 18.484 8.150 1.00 0.00 H new ATOM 0 HA THR A 8 -1.650 15.856 7.767 1.00 0.00 H new ATOM 0 HB THR A 8 -2.412 18.766 7.357 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.950 17.938 9.053 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.665 17.936 6.788 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.476 17.354 5.599 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.080 16.257 6.864 1.00 0.00 H new HETATM 112 N DPN A 9 -0.396 17.733 5.403 1.00 0.00 N HETATM 113 CA DPN A 9 0.069 17.704 4.026 1.00 0.00 C HETATM 114 C DPN A 9 0.978 16.499 3.780 1.00 0.00 C HETATM 115 O DPN A 9 1.097 16.026 2.650 1.00 0.00 O HETATM 116 CB DPN A 9 -1.168 17.596 3.133 1.00 0.00 C HETATM 117 CG DPN A 9 -1.391 18.811 2.228 1.00 0.00 C HETATM 118 CD1 DPN A 9 -2.247 19.796 2.613 1.00 0.00 C HETATM 119 CD2 DPN A 9 -0.733 18.906 1.043 1.00 0.00 C HETATM 120 CE1 DPN A 9 -2.452 20.925 1.775 1.00 0.00 C HETATM 121 CE2 DPN A 9 -0.939 20.034 0.205 1.00 0.00 C HETATM 122 CZ DPN A 9 -1.794 21.019 0.588 1.00 0.00 C HETATM 0 HZ DPN A 9 -1.952 21.884 -0.056 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -0.411 20.110 -0.746 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -3.136 21.716 2.083 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -0.047 18.117 0.736 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -2.775 19.719 3.563 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -1.078 16.705 2.512 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -2.047 17.459 3.763 1.00 0.00 H new HETATM 0 HA DPN A 9 0.643 18.605 3.808 1.00 0.00 H new ATOM 132 N HIS A 10 1.597 16.036 4.856 1.00 0.00 N ATOM 133 CA HIS A 10 2.492 14.894 4.771 1.00 0.00 C ATOM 134 C HIS A 10 1.674 13.604 4.697 1.00 0.00 C ATOM 135 O HIS A 10 2.179 12.568 4.269 1.00 0.00 O ATOM 136 CB HIS A 10 3.491 14.899 5.931 1.00 0.00 C ATOM 137 CG HIS A 10 4.934 14.785 5.500 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.441 15.447 4.397 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.970 14.081 6.038 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.726 15.147 4.284 1.00 0.00 C ATOM 141 NE2 HIS A 10 7.053 14.299 5.301 1.00 0.00 N ATOM 0 H HIS A 10 1.497 16.431 5.791 1.00 0.00 H new ATOM 0 HA HIS A 10 3.084 14.959 3.858 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.365 15.819 6.502 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.257 14.073 6.602 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.919 13.453 6.915 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.398 15.510 3.520 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.976 13.899 5.468 1.00 0.00 H new ATOM 149 N LEU A 11 0.424 13.709 5.124 1.00 0.00 N ATOM 150 CA LEU A 11 -0.469 12.563 5.111 1.00 0.00 C ATOM 151 C LEU A 11 -0.718 12.131 3.665 1.00 0.00 C ATOM 152 O LEU A 11 -1.230 11.039 3.420 1.00 0.00 O ATOM 153 CB LEU A 11 -1.750 12.874 5.889 1.00 0.00 C ATOM 154 CG LEU A 11 -1.567 13.242 7.363 1.00 0.00 C ATOM 155 CD1 LEU A 11 -2.861 13.805 7.953 1.00 0.00 C ATOM 156 CD2 LEU A 11 -1.043 12.048 8.166 1.00 0.00 C ATOM 0 H LEU A 11 0.009 14.570 5.481 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.010 11.717 5.622 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.263 13.696 5.391 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.407 12.006 5.831 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.815 14.029 7.427 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.703 14.058 9.001 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.152 14.700 7.403 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.651 13.058 7.875 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.922 12.337 9.210 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.753 11.224 8.097 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.081 11.733 7.763 1.00 0.00 H new ATOM 167 N LEU A 12 -0.345 13.009 2.746 1.00 0.00 N ATOM 168 CA LEU A 12 -0.520 12.731 1.331 1.00 0.00 C ATOM 169 C LEU A 12 0.488 11.667 0.895 1.00 0.00 C ATOM 170 O LEU A 12 1.696 11.896 0.937 1.00 0.00 O ATOM 171 CB LEU A 12 -0.439 14.025 0.517 1.00 0.00 C ATOM 172 CG LEU A 12 -1.705 14.886 0.498 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.525 14.625 -0.767 1.00 0.00 C ATOM 174 CD2 LEU A 12 -2.529 14.676 1.770 1.00 0.00 C ATOM 0 H LEU A 12 0.078 13.914 2.954 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.514 12.324 1.143 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.380 14.627 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.182 13.769 -0.511 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.407 15.934 0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.419 15.249 -0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.926 14.865 -1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.816 13.575 -0.802 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.423 15.299 1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.820 13.628 1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.932 14.951 2.640 1.00 0.00 H new ATOM 185 N ARG A 13 -0.046 10.525 0.486 1.00 0.00 N ATOM 186 CA ARG A 13 0.792 9.423 0.043 1.00 0.00 C ATOM 187 C ARG A 13 1.162 8.527 1.227 1.00 0.00 C ATOM 188 O ARG A 13 1.485 7.354 1.045 1.00 0.00 O ATOM 189 CB ARG A 13 2.074 9.937 -0.617 1.00 0.00 C ATOM 190 CG ARG A 13 3.236 9.952 0.379 1.00 0.00 C ATOM 191 CD ARG A 13 4.272 11.011 -0.003 1.00 0.00 C ATOM 192 NE ARG A 13 4.196 12.154 0.932 1.00 0.00 N ATOM 193 CZ ARG A 13 5.042 13.193 0.920 1.00 0.00 C ATOM 194 NH1 ARG A 13 6.035 13.238 0.021 1.00 0.00 N ATOM 195 NH2 ARG A 13 4.897 14.187 1.807 1.00 0.00 N ATOM 0 H ARG A 13 -1.048 10.339 0.452 1.00 0.00 H new ATOM 0 HA ARG A 13 0.224 8.848 -0.689 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.328 9.305 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.910 10.942 -1.005 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.858 10.153 1.381 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.708 8.970 0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.272 10.578 0.020 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.096 11.353 -1.023 1.00 0.00 H new ATOM 0 HE ARG A 13 3.453 12.151 1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.147 12.481 -0.654 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.679 14.029 0.012 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.142 14.153 2.492 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.542 14.977 1.797 1.00 0.00 H new ATOM 206 N GLU A 14 1.101 9.114 2.413 1.00 0.00 N ATOM 207 CA GLU A 14 1.425 8.382 3.627 1.00 0.00 C ATOM 208 C GLU A 14 0.264 7.465 4.019 1.00 0.00 C ATOM 209 O GLU A 14 0.441 6.254 4.144 1.00 0.00 O ATOM 210 CB GLU A 14 1.776 9.341 4.767 1.00 0.00 C ATOM 211 CG GLU A 14 2.689 8.663 5.791 1.00 0.00 C ATOM 212 CD GLU A 14 2.199 8.922 7.218 1.00 0.00 C ATOM 213 OE1 GLU A 14 2.088 10.115 7.571 1.00 0.00 O ATOM 214 OE2 GLU A 14 1.948 7.920 7.922 1.00 0.00 O ATOM 0 H GLU A 14 0.832 10.087 2.560 1.00 0.00 H new ATOM 0 HA GLU A 14 2.301 7.763 3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.269 10.226 4.364 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.863 9.680 5.256 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.720 7.590 5.602 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.707 9.036 5.679 1.00 0.00 H new ATOM 219 N VAL A 15 -0.896 8.077 4.202 1.00 0.00 N ATOM 220 CA VAL A 15 -2.084 7.331 4.578 1.00 0.00 C ATOM 221 C VAL A 15 -2.578 6.526 3.374 1.00 0.00 C ATOM 222 O VAL A 15 -2.859 5.334 3.492 1.00 0.00 O ATOM 223 CB VAL A 15 -3.145 8.282 5.137 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.458 7.543 5.404 1.00 0.00 C ATOM 225 CG2 VAL A 15 -2.642 8.983 6.400 1.00 0.00 C ATOM 0 H VAL A 15 -1.039 9.081 4.097 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.853 6.621 5.372 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.339 9.047 4.385 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.195 8.242 5.801 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.829 7.113 4.474 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.287 6.747 6.128 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.415 9.653 6.777 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.405 8.238 7.160 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.747 9.558 6.165 1.00 0.00 H new ATOM 235 N LEU A 16 -2.668 7.210 2.242 1.00 0.00 N ATOM 236 CA LEU A 16 -3.123 6.574 1.018 1.00 0.00 C ATOM 237 C LEU A 16 -2.352 5.268 0.810 1.00 0.00 C ATOM 238 O LEU A 16 -2.869 4.327 0.212 1.00 0.00 O ATOM 239 CB LEU A 16 -3.019 7.544 -0.160 1.00 0.00 C ATOM 240 CG LEU A 16 -4.099 8.625 -0.237 1.00 0.00 C ATOM 241 CD1 LEU A 16 -3.535 9.924 -0.816 1.00 0.00 C ATOM 242 CD2 LEU A 16 -5.317 8.130 -1.018 1.00 0.00 C ATOM 0 H LEU A 16 -2.433 8.198 2.148 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.179 6.313 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.046 8.033 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.045 6.966 -1.084 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.435 8.844 0.777 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.323 10.675 -0.860 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.725 10.284 -0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.154 9.739 -1.820 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.069 8.918 -1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.016 7.865 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.735 7.254 -0.523 1.00 0.00 H new ATOM 253 N GLU A 17 -1.127 5.255 1.315 1.00 0.00 N ATOM 254 CA GLU A 17 -0.279 4.082 1.191 1.00 0.00 C ATOM 255 C GLU A 17 -0.940 2.877 1.865 1.00 0.00 C ATOM 256 O GLU A 17 -0.856 1.757 1.362 1.00 0.00 O ATOM 257 CB GLU A 17 1.110 4.345 1.778 1.00 0.00 C ATOM 258 CG GLU A 17 2.199 4.122 0.726 1.00 0.00 C ATOM 259 CD GLU A 17 3.367 3.323 1.307 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.082 2.375 2.072 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.519 3.678 0.974 1.00 0.00 O ATOM 0 H GLU A 17 -0.702 6.038 1.811 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.153 3.858 0.132 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.164 5.368 2.151 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.280 3.685 2.629 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.780 3.591 -0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.558 5.084 0.360 1.00 0.00 H new HETATM 266 N NLE A 18 -1.581 3.148 2.991 1.00 0.00 N HETATM 267 CA NLE A 18 -2.256 2.100 3.739 1.00 0.00 C HETATM 268 C NLE A 18 -3.727 1.997 3.332 1.00 0.00 C HETATM 269 O NLE A 18 -4.349 2.999 2.981 1.00 0.00 O HETATM 270 CB NLE A 18 -2.154 2.391 5.246 1.00 0.00 C HETATM 271 CG NLE A 18 -0.674 2.392 5.668 1.00 0.00 C HETATM 272 CD NLE A 18 -0.261 3.817 6.077 1.00 0.00 C HETATM 273 CE NLE A 18 1.270 3.950 5.987 1.00 0.00 C HETATM 0 HG3 NLE A 18 -0.521 1.704 6.500 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -0.050 2.042 4.846 1.00 0.00 H new HETATM 0 HE3 NLE A 18 1.738 3.229 6.657 1.00 0.00 H new HETATM 0 HE2 NLE A 18 1.592 3.757 4.964 1.00 0.00 H new HETATM 0 HE1 NLE A 18 1.565 4.959 6.276 1.00 0.00 H new HETATM 0 HD3 NLE A 18 -0.740 4.548 5.425 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -0.597 4.028 7.092 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -2.609 3.355 5.473 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -2.704 1.638 5.811 1.00 0.00 H new HETATM 0 HA NLE A 18 -1.770 1.150 3.515 1.00 0.00 H new ATOM 285 N ALA A 19 -4.241 0.776 3.393 1.00 0.00 N ATOM 286 CA ALA A 19 -5.627 0.530 3.034 1.00 0.00 C ATOM 287 C ALA A 19 -5.737 0.371 1.516 1.00 0.00 C ATOM 288 O ALA A 19 -6.805 0.052 0.998 1.00 0.00 O ATOM 289 CB ALA A 19 -6.502 1.667 3.566 1.00 0.00 C ATOM 0 H ALA A 19 -3.722 -0.052 3.685 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.982 -0.395 3.488 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.542 1.482 3.297 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.412 1.718 4.651 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.176 2.611 3.130 1.00 0.00 H new ATOM 295 N ARG A 20 -4.617 0.602 0.848 1.00 0.00 N ATOM 296 CA ARG A 20 -4.574 0.489 -0.601 1.00 0.00 C ATOM 297 C ARG A 20 -3.326 -0.280 -1.036 1.00 0.00 C ATOM 298 O ARG A 20 -2.855 -0.121 -2.162 1.00 0.00 O ATOM 299 CB ARG A 20 -4.571 1.869 -1.262 1.00 0.00 C ATOM 300 CG ARG A 20 -5.857 2.634 -0.940 1.00 0.00 C ATOM 301 CD ARG A 20 -6.456 3.254 -2.204 1.00 0.00 C ATOM 302 NE ARG A 20 -7.920 3.034 -2.230 1.00 0.00 N ATOM 303 CZ ARG A 20 -8.769 3.721 -3.007 1.00 0.00 C ATOM 304 NH1 ARG A 20 -8.305 4.675 -3.826 1.00 0.00 N ATOM 305 NH2 ARG A 20 -10.081 3.454 -2.964 1.00 0.00 N ATOM 0 H ARG A 20 -3.733 0.867 1.282 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.467 -0.051 -0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.708 2.439 -0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.470 1.759 -2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.581 1.960 -0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.646 3.417 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.240 4.322 -2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.998 2.812 -3.089 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.306 2.315 -1.619 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.306 4.878 -3.858 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.951 5.198 -4.417 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.434 2.728 -2.340 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.727 3.977 -3.555 1.00 0.00 H new ATOM 316 N ALA A 21 -2.824 -1.098 -0.123 1.00 0.00 N ATOM 317 CA ALA A 21 -1.639 -1.893 -0.397 1.00 0.00 C ATOM 318 C ALA A 21 -1.651 -3.141 0.486 1.00 0.00 C ATOM 319 O ALA A 21 -1.406 -4.247 0.006 1.00 0.00 O ATOM 320 CB ALA A 21 -0.389 -1.037 -0.180 1.00 0.00 C ATOM 0 H ALA A 21 -3.217 -1.228 0.809 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.631 -2.225 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.500 -1.633 -0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.414 -0.179 -0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.362 -0.688 0.852 1.00 0.00 H new ATOM 326 N GLU A 22 -1.938 -2.923 1.761 1.00 0.00 N ATOM 327 CA GLU A 22 -1.985 -4.017 2.715 1.00 0.00 C ATOM 328 C GLU A 22 -3.130 -4.972 2.372 1.00 0.00 C ATOM 329 O GLU A 22 -3.107 -6.139 2.759 1.00 0.00 O ATOM 330 CB GLU A 22 -2.119 -3.492 4.146 1.00 0.00 C ATOM 331 CG GLU A 22 -1.656 -4.539 5.161 1.00 0.00 C ATOM 332 CD GLU A 22 -1.562 -3.938 6.564 1.00 0.00 C ATOM 333 OE1 GLU A 22 -0.683 -3.070 6.753 1.00 0.00 O ATOM 334 OE2 GLU A 22 -2.372 -4.360 7.418 1.00 0.00 O ATOM 0 H GLU A 22 -2.140 -2.004 2.155 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.047 -4.568 2.652 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.528 -2.583 4.260 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.157 -3.224 4.343 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.352 -5.378 5.167 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.684 -4.933 4.864 1.00 0.00 H new ATOM 339 N GLN A 23 -4.106 -4.440 1.650 1.00 0.00 N ATOM 340 CA GLN A 23 -5.258 -5.230 1.251 1.00 0.00 C ATOM 341 C GLN A 23 -5.068 -5.765 -0.170 1.00 0.00 C ATOM 342 O GLN A 23 -6.041 -5.983 -0.889 1.00 0.00 O ATOM 343 CB GLN A 23 -6.547 -4.414 1.361 1.00 0.00 C ATOM 344 CG GLN A 23 -6.470 -3.147 0.506 1.00 0.00 C ATOM 345 CD GLN A 23 -7.582 -3.127 -0.545 1.00 0.00 C ATOM 346 OE1 GLN A 23 -8.585 -2.447 -0.412 1.00 0.00 O ATOM 347 NE2 GLN A 23 -7.348 -3.910 -1.595 1.00 0.00 N ATOM 0 H GLN A 23 -4.122 -3.471 1.331 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.345 -6.078 1.930 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.394 -5.021 1.042 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.723 -4.144 2.402 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.552 -2.267 1.145 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.499 -3.094 0.014 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.486 -4.454 -1.644 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.030 -3.966 -2.351 1.00 0.00 H new ATOM 354 N LEU A 24 -3.808 -5.960 -0.531 1.00 0.00 N ATOM 355 CA LEU A 24 -3.479 -6.466 -1.852 1.00 0.00 C ATOM 356 C LEU A 24 -1.970 -6.710 -1.938 1.00 0.00 C ATOM 357 O LEU A 24 -1.361 -6.493 -2.984 1.00 0.00 O ATOM 358 CB LEU A 24 -4.012 -5.525 -2.934 1.00 0.00 C ATOM 359 CG LEU A 24 -3.329 -4.158 -3.031 1.00 0.00 C ATOM 360 CD1 LEU A 24 -3.104 -3.760 -4.491 1.00 0.00 C ATOM 361 CD2 LEU A 24 -4.118 -3.097 -2.262 1.00 0.00 C ATOM 0 H LEU A 24 -3.003 -5.777 0.068 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.968 -7.424 -2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.920 -6.024 -3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.076 -5.366 -2.757 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.347 -4.232 -2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.618 -2.785 -4.532 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.471 -4.502 -4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.063 -3.708 -5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.612 -2.135 -2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.122 -3.017 -2.679 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.183 -3.382 -1.212 1.00 0.00 H new ATOM 372 N ALA A 25 -1.411 -7.158 -0.824 1.00 0.00 N ATOM 373 CA ALA A 25 0.014 -7.435 -0.761 1.00 0.00 C ATOM 374 C ALA A 25 0.327 -8.183 0.537 1.00 0.00 C ATOM 375 O ALA A 25 1.140 -7.729 1.340 1.00 0.00 O ATOM 376 CB ALA A 25 0.793 -6.123 -0.878 1.00 0.00 C ATOM 0 H ALA A 25 -1.919 -7.336 0.042 1.00 0.00 H new ATOM 0 HA ALA A 25 0.318 -8.072 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.862 -6.329 -0.831 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.557 -5.643 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.515 -5.460 -0.058 1.00 0.00 H new ATOM 382 N GLN A 26 -0.337 -9.319 0.701 1.00 0.00 N ATOM 383 CA GLN A 26 -0.139 -10.135 1.886 1.00 0.00 C ATOM 384 C GLN A 26 -0.976 -11.414 1.796 1.00 0.00 C ATOM 385 O GLN A 26 -0.436 -12.518 1.841 1.00 0.00 O ATOM 386 CB GLN A 26 -0.475 -9.350 3.156 1.00 0.00 C ATOM 387 CG GLN A 26 0.175 -9.989 4.384 1.00 0.00 C ATOM 388 CD GLN A 26 1.560 -9.394 4.644 1.00 0.00 C ATOM 389 OE1 GLN A 26 1.714 -8.377 5.300 1.00 0.00 O ATOM 390 NE2 GLN A 26 2.556 -10.083 4.094 1.00 0.00 N ATOM 0 H GLN A 26 -1.012 -9.692 0.033 1.00 0.00 H new ATOM 0 HA GLN A 26 0.913 -10.414 1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.132 -8.321 3.053 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.556 -9.314 3.290 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.460 -9.836 5.257 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.260 -11.066 4.236 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.357 -10.927 3.557 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.519 -9.768 4.210 1.00 0.00 H new ATOM 397 N GLN A 27 -2.280 -11.221 1.669 1.00 0.00 N ATOM 398 CA GLN A 27 -3.197 -12.345 1.572 1.00 0.00 C ATOM 399 C GLN A 27 -3.510 -12.649 0.105 1.00 0.00 C ATOM 400 O GLN A 27 -4.603 -13.112 -0.217 1.00 0.00 O ATOM 401 CB GLN A 27 -4.479 -12.077 2.362 1.00 0.00 C ATOM 402 CG GLN A 27 -4.981 -13.353 3.042 1.00 0.00 C ATOM 403 CD GLN A 27 -5.617 -14.302 2.025 1.00 0.00 C ATOM 404 OE1 GLN A 27 -6.652 -14.025 1.441 1.00 0.00 O ATOM 405 NE2 GLN A 27 -4.943 -15.435 1.847 1.00 0.00 N ATOM 0 H GLN A 27 -2.724 -10.304 1.631 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.716 -13.220 2.010 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.294 -11.309 3.113 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.248 -11.690 1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.152 -13.853 3.542 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.710 -13.097 3.811 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.083 -15.604 2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.286 -16.135 1.189 1.00 0.00 H new ATOM 412 N GLU A 28 -2.531 -12.376 -0.745 1.00 0.00 N ATOM 413 CA GLU A 28 -2.687 -12.615 -2.169 1.00 0.00 C ATOM 414 C GLU A 28 -1.650 -13.628 -2.656 1.00 0.00 C ATOM 415 O GLU A 28 -1.954 -14.482 -3.487 1.00 0.00 O ATOM 416 CB GLU A 28 -2.588 -11.307 -2.959 1.00 0.00 C ATOM 417 CG GLU A 28 -3.755 -11.167 -3.938 1.00 0.00 C ATOM 418 CD GLU A 28 -3.415 -11.798 -5.289 1.00 0.00 C ATOM 419 OE1 GLU A 28 -3.599 -11.158 -6.335 1.00 0.00 O ATOM 0 H GLU A 28 -1.626 -11.991 -0.474 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.680 -13.031 -2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.583 -10.462 -2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.645 -11.279 -3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.642 -11.645 -3.522 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.995 -10.113 -4.075 1.00 0.00 H new ATOM 426 N HIS A 29 -0.447 -13.501 -2.116 1.00 0.00 N ATOM 427 CA HIS A 29 0.637 -14.396 -2.484 1.00 0.00 C ATOM 428 C HIS A 29 0.306 -15.818 -2.028 1.00 0.00 C ATOM 429 O HIS A 29 0.592 -16.783 -2.735 1.00 0.00 O ATOM 430 CB HIS A 29 1.971 -13.891 -1.930 1.00 0.00 C ATOM 431 CG HIS A 29 2.286 -14.386 -0.539 1.00 0.00 C ATOM 432 ND1 HIS A 29 1.498 -14.085 0.559 1.00 0.00 N ATOM 433 CD2 HIS A 29 3.306 -15.165 -0.080 1.00 0.00 C ATOM 434 CE1 HIS A 29 2.033 -14.661 1.626 1.00 0.00 C ATOM 435 NE2 HIS A 29 3.153 -15.328 1.228 1.00 0.00 N ATOM 0 H HIS A 29 -0.199 -12.792 -1.426 1.00 0.00 H new ATOM 0 HA HIS A 29 0.745 -14.415 -3.569 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.771 -14.197 -2.603 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.960 -12.801 -1.923 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.651 -13.517 0.548 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.103 -15.579 -0.679 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.649 -14.611 2.634 1.00 0.00 H new ATOM 443 N SER A 30 -0.292 -15.903 -0.848 1.00 0.00 N ATOM 444 CA SER A 30 -0.665 -17.191 -0.290 1.00 0.00 C ATOM 445 C SER A 30 -1.905 -17.733 -1.005 1.00 0.00 C ATOM 446 O SER A 30 -2.373 -18.828 -0.699 1.00 0.00 O ATOM 447 CB SER A 30 -0.926 -17.084 1.214 1.00 0.00 C ATOM 448 OG SER A 30 -2.220 -16.561 1.497 1.00 0.00 O ATOM 0 H SER A 30 -0.527 -15.101 -0.264 1.00 0.00 H new ATOM 0 HA SER A 30 0.165 -17.882 -0.441 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.826 -18.069 1.670 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.169 -16.444 1.668 1.00 0.00 H new ATOM 0 HG SER A 30 -2.476 -16.799 2.413 1.00 0.00 H new ATOM 453 N LYS A 31 -2.400 -16.941 -1.944 1.00 0.00 N ATOM 454 CA LYS A 31 -3.577 -17.327 -2.705 1.00 0.00 C ATOM 455 C LYS A 31 -3.137 -17.928 -4.042 1.00 0.00 C ATOM 456 O LYS A 31 -3.785 -18.837 -4.560 1.00 0.00 O ATOM 457 CB LYS A 31 -4.535 -16.144 -2.848 1.00 0.00 C ATOM 458 CG LYS A 31 -5.466 -16.333 -4.047 1.00 0.00 C ATOM 459 CD LYS A 31 -5.049 -15.434 -5.213 1.00 0.00 C ATOM 460 CE LYS A 31 -4.939 -13.975 -4.768 1.00 0.00 C ATOM 461 NZ LYS A 31 -3.551 -13.487 -4.927 1.00 0.00 N ATOM 0 H LYS A 31 -2.008 -16.034 -2.196 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.138 -18.098 -2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.126 -16.038 -1.938 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.965 -15.223 -2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.450 -17.376 -4.364 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.491 -16.104 -3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.091 -15.770 -5.611 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.777 -15.518 -6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.617 -13.357 -5.356 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.246 -13.882 -3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.467 -12.537 -4.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.897 -14.135 -4.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.312 -13.445 -5.938 1.00 0.00 H new ATOM 473 N ARG A 32 -2.041 -17.397 -4.561 1.00 0.00 N ATOM 474 CA ARG A 32 -1.508 -17.871 -5.829 1.00 0.00 C ATOM 475 C ARG A 32 -0.572 -19.059 -5.600 1.00 0.00 C ATOM 476 O ARG A 32 0.641 -18.884 -5.487 1.00 0.00 O ATOM 477 CB ARG A 32 -0.745 -16.760 -6.554 1.00 0.00 C ATOM 478 CG ARG A 32 -1.678 -15.606 -6.926 1.00 0.00 C ATOM 479 CD ARG A 32 -1.174 -14.872 -8.170 1.00 0.00 C ATOM 480 NE ARG A 32 -0.273 -13.767 -7.775 1.00 0.00 N ATOM 481 CZ ARG A 32 0.185 -12.833 -8.620 1.00 0.00 C ATOM 482 NH1 ARG A 32 -0.172 -12.865 -9.912 1.00 0.00 N ATOM 483 NH2 ARG A 32 1.000 -11.867 -8.174 1.00 0.00 N ATOM 0 H ARG A 32 -1.507 -16.644 -4.128 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.349 -18.182 -6.448 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.059 -16.391 -5.917 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.280 -17.161 -7.455 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.682 -15.990 -7.108 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.749 -14.908 -6.092 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.646 -15.567 -8.823 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.018 -14.479 -8.737 1.00 0.00 H new ATOM 0 HE ARG A 32 0.018 -13.713 -6.799 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.792 -13.600 -10.252 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.177 -12.154 -10.555 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.272 -11.843 -7.191 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.348 -11.156 -8.817 1.00 0.00 H new ATOM 494 N LYS A 33 -1.170 -20.239 -5.539 1.00 0.00 N ATOM 495 CA LYS A 33 -0.403 -21.455 -5.326 1.00 0.00 C ATOM 496 C LYS A 33 0.075 -21.994 -6.676 1.00 0.00 C ATOM 497 O LYS A 33 0.227 -23.203 -6.847 1.00 0.00 O ATOM 498 CB LYS A 33 -1.216 -22.466 -4.514 1.00 0.00 C ATOM 499 CG LYS A 33 -1.234 -22.090 -3.031 1.00 0.00 C ATOM 500 CD LYS A 33 -2.525 -22.564 -2.360 1.00 0.00 C ATOM 501 CE LYS A 33 -2.258 -23.038 -0.930 1.00 0.00 C ATOM 502 NZ LYS A 33 -3.506 -23.532 -0.307 1.00 0.00 N ATOM 0 H LYS A 33 -2.176 -20.380 -5.633 1.00 0.00 H new ATOM 0 HA LYS A 33 0.487 -21.245 -4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.236 -22.507 -4.895 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.790 -23.462 -4.635 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.375 -22.535 -2.529 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.141 -21.009 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.252 -21.752 -2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.964 -23.376 -2.940 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.509 -23.830 -0.937 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.849 -22.218 -0.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.307 -23.850 0.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.209 -22.766 -0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.880 -24.328 -0.862 1.00 0.00 H new ATOM 512 N LEU A 34 0.301 -21.071 -7.600 1.00 0.00 N ATOM 513 CA LEU A 34 0.759 -21.438 -8.928 1.00 0.00 C ATOM 514 C LEU A 34 2.288 -21.425 -8.957 1.00 0.00 C ATOM 515 O LEU A 34 2.894 -20.492 -9.481 1.00 0.00 O ATOM 516 CB LEU A 34 0.116 -20.538 -9.985 1.00 0.00 C ATOM 517 CG LEU A 34 0.119 -21.076 -11.416 1.00 0.00 C ATOM 518 CD1 LEU A 34 -0.851 -22.251 -11.562 1.00 0.00 C ATOM 519 CD2 LEU A 34 -0.177 -19.962 -12.423 1.00 0.00 C ATOM 0 H LEU A 34 0.175 -20.069 -7.454 1.00 0.00 H new ATOM 0 HA LEU A 34 0.444 -22.452 -9.173 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.916 -20.348 -9.692 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.632 -19.578 -9.978 1.00 0.00 H new ATOM 0 HG LEU A 34 1.118 -21.452 -11.636 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.830 -22.615 -12.589 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.555 -23.053 -10.886 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.860 -21.922 -11.314 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.169 -20.373 -13.433 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.157 -19.533 -12.214 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.584 -19.186 -12.341 1.00 0.00 H new HETATM 530 N NLE A 35 2.869 -22.471 -8.386 1.00 0.00 N HETATM 531 CA NLE A 35 4.316 -22.590 -8.341 1.00 0.00 C HETATM 532 C NLE A 35 4.933 -21.460 -7.516 1.00 0.00 C HETATM 533 O NLE A 35 5.844 -20.775 -7.978 1.00 0.00 O HETATM 534 CB NLE A 35 4.884 -22.559 -9.771 1.00 0.00 C HETATM 535 CG NLE A 35 6.326 -23.098 -9.759 1.00 0.00 C HETATM 536 CD NLE A 35 6.349 -24.506 -10.380 1.00 0.00 C HETATM 537 CE NLE A 35 7.000 -24.439 -11.772 1.00 0.00 C HETATM 0 HG3 NLE A 35 6.980 -22.430 -10.319 1.00 0.00 H new HETATM 0 HG2 NLE A 35 6.705 -23.132 -8.738 1.00 0.00 H new HETATM 0 HE3 NLE A 35 6.425 -23.769 -12.411 1.00 0.00 H new HETATM 0 HE2 NLE A 35 8.020 -24.065 -11.679 1.00 0.00 H new HETATM 0 HE1 NLE A 35 7.017 -25.435 -12.214 1.00 0.00 H new HETATM 0 HD3 NLE A 35 6.905 -25.189 -9.739 1.00 0.00 H new HETATM 0 HD2 NLE A 35 5.335 -24.897 -10.459 1.00 0.00 H new HETATM 0 HB3 NLE A 35 4.264 -23.162 -10.434 1.00 0.00 H new HETATM 0 HB2 NLE A 35 4.868 -21.540 -10.159 1.00 0.00 H new HETATM 0 HA NLE A 35 4.568 -23.538 -7.867 1.00 0.00 H new ATOM 549 N GLU A 36 4.413 -21.298 -6.308 1.00 0.00 N ATOM 550 CA GLU A 36 4.902 -20.262 -5.415 1.00 0.00 C ATOM 551 C GLU A 36 5.920 -20.845 -4.433 1.00 0.00 C ATOM 552 O GLU A 36 7.074 -20.419 -4.404 1.00 0.00 O ATOM 553 CB GLU A 36 3.747 -19.589 -4.671 1.00 0.00 C ATOM 554 CG GLU A 36 3.910 -18.068 -4.663 1.00 0.00 C ATOM 555 CD GLU A 36 4.388 -17.574 -3.295 1.00 0.00 C ATOM 556 OE1 GLU A 36 5.458 -18.053 -2.862 1.00 0.00 O ATOM 557 OE2 GLU A 36 3.672 -16.730 -2.715 1.00 0.00 O ATOM 0 H GLU A 36 3.657 -21.867 -5.927 1.00 0.00 H new ATOM 0 HA GLU A 36 5.399 -19.499 -6.014 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.802 -19.854 -5.144 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.705 -19.959 -3.647 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.625 -17.771 -5.431 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.960 -17.596 -4.912 1.00 0.00 H new ATOM 562 N ILE A 37 5.457 -21.810 -3.653 1.00 0.00 N ATOM 563 CA ILE A 37 6.314 -22.455 -2.672 1.00 0.00 C ATOM 564 C ILE A 37 7.601 -22.922 -3.355 1.00 0.00 C ATOM 565 O ILE A 37 7.659 -23.016 -4.580 1.00 0.00 O ATOM 566 CB ILE A 37 5.558 -23.575 -1.955 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.657 -23.010 -0.854 1.00 0.00 C ATOM 568 CG2 ILE A 37 6.524 -24.633 -1.418 1.00 0.00 C ATOM 569 CD1 ILE A 37 4.454 -24.033 0.266 1.00 0.00 C ATOM 0 H ILE A 37 4.500 -22.161 -3.680 1.00 0.00 H new ATOM 0 HA ILE A 37 6.603 -21.748 -1.895 1.00 0.00 H new ATOM 0 HB ILE A 37 4.911 -24.069 -2.680 1.00 0.00 H new ATOM 0 HG12 ILE A 37 5.101 -22.102 -0.446 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.692 -22.731 -1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.960 -25.417 -0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.086 -25.066 -2.245 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.214 -24.171 -0.712 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.810 -23.607 1.036 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.988 -24.930 -0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.419 -24.291 0.702 1.00 0.00 H new ATOM 580 N ILE A 38 8.601 -23.202 -2.532 1.00 0.00 N ATOM 581 CA ILE A 38 9.884 -23.657 -3.041 1.00 0.00 C ATOM 582 C ILE A 38 9.971 -25.178 -2.907 1.00 0.00 C ATOM 583 O ILE A 38 9.378 -25.760 -2.000 1.00 0.00 O ATOM 584 CB ILE A 38 11.029 -22.911 -2.351 1.00 0.00 C ATOM 585 CG1 ILE A 38 10.752 -22.745 -0.855 1.00 0.00 C ATOM 586 CG2 ILE A 38 11.302 -21.571 -3.036 1.00 0.00 C ATOM 587 CD1 ILE A 38 9.949 -21.472 -0.585 1.00 0.00 C ATOM 0 H ILE A 38 8.549 -23.123 -1.516 1.00 0.00 H new ATOM 0 HA ILE A 38 9.977 -23.425 -4.102 1.00 0.00 H new ATOM 0 HB ILE A 38 11.934 -23.511 -2.446 1.00 0.00 H new ATOM 0 HG12 ILE A 38 10.203 -23.611 -0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 38 11.695 -22.708 -0.309 1.00 0.00 H new ATOM 0 HG21 ILE A 38 12.120 -21.062 -2.526 1.00 0.00 H new ATOM 0 HG22 ILE A 38 11.575 -21.744 -4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 38 10.406 -20.952 -2.994 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.766 -21.378 0.485 1.00 0.00 H new ATOM 0 HD12 ILE A 38 10.511 -20.606 -0.935 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.997 -21.524 -1.113 1.00 0.00 H new TER 598 ILE A 38