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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 166:sc= 0.19 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 23 GLN : amide:sc= -4.26! C(o=-4.3!,f=-6.8!) USER MOD Single : A 26 GLN : amide:sc= -1.06 K(o=-1.1,f=-1.7) USER MOD Single : A 27 GLN : amide:sc=-0.00801 X(o=-0.008,f=0) USER MOD Single : A 29 HIS : no HE2:sc= 0.0241 K(o=0.024,f=-5.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -110:sc= -32.2! (180deg=-40.1!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -7.901 26.751 14.234 1.00 0.00 N ATOM 2 CA PRO A 1 -8.012 25.625 13.321 1.00 0.00 C ATOM 3 C PRO A 1 -6.691 25.378 12.592 1.00 0.00 C ATOM 4 O PRO A 1 -5.854 26.273 12.494 1.00 0.00 O ATOM 5 CB PRO A 1 -9.150 25.992 12.382 1.00 0.00 C ATOM 6 CG PRO A 1 -9.324 27.497 12.506 1.00 0.00 C ATOM 7 CD PRO A 1 -8.561 27.954 13.738 1.00 0.00 C ATOM 0 H2 PRO A 1 -6.915 26.953 14.398 1.00 0.00 H new ATOM 0 H3 PRO A 1 -8.306 26.494 15.134 1.00 0.00 H new ATOM 0 HA PRO A 1 -8.223 24.686 13.833 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -8.916 25.709 11.356 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -10.066 25.469 12.656 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -8.947 28.000 11.615 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -10.380 27.753 12.594 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -7.836 28.729 13.490 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -9.233 28.374 14.486 1.00 0.00 H new ATOM 12 N PRO A 2 -6.541 24.125 12.085 1.00 0.00 N ATOM 13 CA PRO A 2 -5.335 23.747 11.366 1.00 0.00 C ATOM 14 C PRO A 2 -5.319 24.356 9.963 1.00 0.00 C ATOM 15 O PRO A 2 -6.251 25.060 9.578 1.00 0.00 O ATOM 16 CB PRO A 2 -5.342 22.227 11.356 1.00 0.00 C ATOM 17 CG PRO A 2 -6.774 21.816 11.656 1.00 0.00 C ATOM 18 CD PRO A 2 -7.510 23.038 12.181 1.00 0.00 C ATOM 0 HA PRO A 2 -4.428 24.124 11.839 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.019 21.841 10.389 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.656 21.828 12.103 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.258 21.436 10.757 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.794 21.013 12.392 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.401 23.248 11.589 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.839 22.890 13.210 1.00 0.00 H new ATOM 23 N ILE A 3 -4.252 24.061 9.236 1.00 0.00 N ATOM 24 CA ILE A 3 -4.104 24.569 7.883 1.00 0.00 C ATOM 25 C ILE A 3 -4.512 23.482 6.887 1.00 0.00 C ATOM 26 O ILE A 3 -3.658 22.802 6.319 1.00 0.00 O ATOM 27 CB ILE A 3 -2.687 25.103 7.664 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.379 26.253 8.624 1.00 0.00 C ATOM 29 CG2 ILE A 3 -2.471 25.502 6.203 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.019 26.880 8.312 1.00 0.00 C ATOM 0 H ILE A 3 -3.481 23.476 9.559 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.769 25.417 7.720 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.982 24.302 7.886 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.158 27.011 8.550 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.387 25.886 9.650 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.456 25.878 6.075 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.619 24.633 5.563 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.184 26.280 5.929 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.825 27.695 9.010 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.239 26.125 8.411 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.022 27.268 7.293 1.00 0.00 H new ATOM 41 N SER A 4 -5.818 23.352 6.704 1.00 0.00 N ATOM 42 CA SER A 4 -6.350 22.359 5.786 1.00 0.00 C ATOM 43 C SER A 4 -6.560 22.983 4.405 1.00 0.00 C ATOM 44 O SER A 4 -7.480 22.604 3.683 1.00 0.00 O ATOM 45 CB SER A 4 -7.663 21.773 6.309 1.00 0.00 C ATOM 46 OG SER A 4 -7.554 21.341 7.663 1.00 0.00 O ATOM 0 H SER A 4 -6.523 23.918 7.176 1.00 0.00 H new ATOM 0 HA SER A 4 -5.628 21.547 5.705 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.451 22.522 6.230 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.959 20.931 5.683 1.00 0.00 H new ATOM 0 HG SER A 4 -8.413 20.975 7.960 1.00 0.00 H new ATOM 51 N LEU A 5 -5.691 23.930 4.081 1.00 0.00 N ATOM 52 CA LEU A 5 -5.770 24.610 2.799 1.00 0.00 C ATOM 53 C LEU A 5 -4.589 24.183 1.926 1.00 0.00 C ATOM 54 O LEU A 5 -4.599 24.394 0.715 1.00 0.00 O ATOM 55 CB LEU A 5 -5.871 26.123 3.001 1.00 0.00 C ATOM 56 CG LEU A 5 -4.575 26.834 3.396 1.00 0.00 C ATOM 57 CD1 LEU A 5 -3.977 27.587 2.206 1.00 0.00 C ATOM 58 CD2 LEU A 5 -4.798 27.752 4.600 1.00 0.00 C ATOM 0 H LEU A 5 -4.929 24.242 4.684 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.678 24.321 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.240 26.569 2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.618 26.318 3.770 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.850 26.078 3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.057 28.083 2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.758 26.883 1.403 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.689 28.332 1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.861 28.245 4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.547 28.504 4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.145 27.162 5.448 1.00 0.00 H new ATOM 69 N ASP A 6 -3.598 23.589 2.576 1.00 0.00 N ATOM 70 CA ASP A 6 -2.412 23.131 1.875 1.00 0.00 C ATOM 71 C ASP A 6 -2.160 21.660 2.214 1.00 0.00 C ATOM 72 O ASP A 6 -2.007 20.830 1.319 1.00 0.00 O ATOM 73 CB ASP A 6 -1.178 23.931 2.298 1.00 0.00 C ATOM 74 CG ASP A 6 -0.117 24.107 1.210 1.00 0.00 C ATOM 75 OD1 ASP A 6 -0.243 23.414 0.177 1.00 0.00 O ATOM 76 OD2 ASP A 6 0.796 24.930 1.435 1.00 0.00 O ATOM 0 H ASP A 6 -3.593 23.415 3.581 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.580 23.265 0.806 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.500 24.917 2.633 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.720 23.437 3.155 1.00 0.00 H new ATOM 80 N LEU A 7 -2.126 21.382 3.510 1.00 0.00 N ATOM 81 CA LEU A 7 -1.896 20.026 3.977 1.00 0.00 C ATOM 82 C LEU A 7 -3.171 19.201 3.786 1.00 0.00 C ATOM 83 O LEU A 7 -3.737 18.693 4.752 1.00 0.00 O ATOM 84 CB LEU A 7 -1.381 20.037 5.419 1.00 0.00 C ATOM 85 CG LEU A 7 0.109 20.332 5.597 1.00 0.00 C ATOM 86 CD1 LEU A 7 0.944 19.062 5.420 1.00 0.00 C ATOM 87 CD2 LEU A 7 0.562 21.451 4.658 1.00 0.00 C ATOM 0 H LEU A 7 -2.254 22.073 4.250 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.115 19.547 3.386 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.948 20.780 5.980 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.595 19.067 5.868 1.00 0.00 H new ATOM 0 HG LEU A 7 0.269 20.683 6.617 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.000 19.299 5.552 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.643 18.322 6.162 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.785 18.658 4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.625 21.641 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.386 21.152 3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.002 22.358 4.874 1.00 0.00 H new ATOM 98 N THR A 8 -3.585 19.095 2.531 1.00 0.00 N ATOM 99 CA THR A 8 -4.782 18.340 2.200 1.00 0.00 C ATOM 100 C THR A 8 -4.530 17.447 0.984 1.00 0.00 C ATOM 101 O THR A 8 -4.862 16.263 1.001 1.00 0.00 O ATOM 102 CB THR A 8 -5.926 19.335 1.997 1.00 0.00 C ATOM 103 OG1 THR A 8 -6.161 19.866 3.299 1.00 0.00 O ATOM 104 CG2 THR A 8 -7.243 18.647 1.631 1.00 0.00 C ATOM 0 H THR A 8 -3.113 19.519 1.732 1.00 0.00 H new ATOM 0 HA THR A 8 -5.060 17.663 3.008 1.00 0.00 H new ATOM 0 HB THR A 8 -5.656 20.042 1.213 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.725 20.664 3.230 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.021 19.398 1.498 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.116 18.088 0.704 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.531 17.964 2.430 1.00 0.00 H new HETATM 112 N DPN A 9 -3.946 18.049 -0.041 1.00 0.00 N HETATM 113 CA DPN A 9 -3.646 17.322 -1.263 1.00 0.00 C HETATM 114 C DPN A 9 -2.636 16.203 -1.002 1.00 0.00 C HETATM 115 O DPN A 9 -2.615 15.202 -1.716 1.00 0.00 O HETATM 116 CB DPN A 9 -4.958 16.716 -1.763 1.00 0.00 C HETATM 117 CG DPN A 9 -5.426 17.270 -3.110 1.00 0.00 C HETATM 118 CD1 DPN A 9 -6.542 18.045 -3.176 1.00 0.00 C HETATM 119 CD2 DPN A 9 -4.727 16.989 -4.242 1.00 0.00 C HETATM 120 CE1 DPN A 9 -6.976 18.561 -4.427 1.00 0.00 C HETATM 121 CE2 DPN A 9 -5.161 17.504 -5.492 1.00 0.00 C HETATM 122 CZ DPN A 9 -6.276 18.278 -5.558 1.00 0.00 C HETATM 0 HZ DPN A 9 -6.609 18.672 -6.518 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -4.600 17.278 -6.399 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -7.869 19.183 -4.480 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -3.833 16.368 -4.190 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -7.103 18.270 -2.269 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -4.838 15.636 -1.848 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -5.735 16.893 -1.019 1.00 0.00 H new HETATM 0 HA DPN A 9 -3.211 17.997 -2.000 1.00 0.00 H new ATOM 132 N HIS A 10 -1.824 16.410 0.025 1.00 0.00 N ATOM 133 CA HIS A 10 -0.815 15.430 0.389 1.00 0.00 C ATOM 134 C HIS A 10 -1.484 14.230 1.063 1.00 0.00 C ATOM 135 O HIS A 10 -0.881 13.165 1.182 1.00 0.00 O ATOM 136 CB HIS A 10 0.272 16.067 1.257 1.00 0.00 C ATOM 137 CG HIS A 10 1.328 16.809 0.473 1.00 0.00 C ATOM 138 ND1 HIS A 10 2.259 16.165 -0.324 1.00 0.00 N ATOM 139 CD2 HIS A 10 1.590 18.143 0.372 1.00 0.00 C ATOM 140 CE1 HIS A 10 3.042 17.082 -0.875 1.00 0.00 C ATOM 141 NE2 HIS A 10 2.625 18.306 -0.442 1.00 0.00 N ATOM 0 H HIS A 10 -1.845 17.241 0.616 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.316 15.066 -0.509 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.196 16.757 1.959 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.753 15.288 1.848 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.047 18.933 0.870 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.865 16.893 -1.548 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.041 19.201 -0.701 1.00 0.00 H new ATOM 149 N LEU A 11 -2.722 14.444 1.485 1.00 0.00 N ATOM 150 CA LEU A 11 -3.479 13.393 2.144 1.00 0.00 C ATOM 151 C LEU A 11 -3.992 12.405 1.094 1.00 0.00 C ATOM 152 O LEU A 11 -4.404 11.296 1.429 1.00 0.00 O ATOM 153 CB LEU A 11 -4.585 13.994 3.014 1.00 0.00 C ATOM 154 CG LEU A 11 -4.128 14.980 4.091 1.00 0.00 C ATOM 155 CD1 LEU A 11 -5.320 15.733 4.685 1.00 0.00 C ATOM 156 CD2 LEU A 11 -3.303 14.272 5.168 1.00 0.00 C ATOM 0 H LEU A 11 -3.219 15.329 1.383 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.839 12.832 2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.297 14.501 2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.122 13.179 3.499 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.479 15.721 3.624 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.968 16.427 5.448 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.829 16.287 3.897 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.013 15.021 5.134 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.991 14.995 5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.908 13.496 5.638 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.422 13.819 4.713 1.00 0.00 H new ATOM 167 N LEU A 12 -3.950 12.845 -0.156 1.00 0.00 N ATOM 168 CA LEU A 12 -4.405 12.013 -1.257 1.00 0.00 C ATOM 169 C LEU A 12 -3.224 11.207 -1.804 1.00 0.00 C ATOM 170 O LEU A 12 -3.023 11.138 -3.015 1.00 0.00 O ATOM 171 CB LEU A 12 -5.112 12.863 -2.315 1.00 0.00 C ATOM 172 CG LEU A 12 -6.504 13.375 -1.941 1.00 0.00 C ATOM 173 CD1 LEU A 12 -7.039 14.333 -3.008 1.00 0.00 C ATOM 174 CD2 LEU A 12 -7.464 12.213 -1.682 1.00 0.00 C ATOM 0 H LEU A 12 -3.608 13.766 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.148 11.295 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.480 13.721 -2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.196 12.275 -3.229 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.423 13.939 -1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.030 14.683 -2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.366 15.185 -3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.102 13.814 -3.964 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.446 12.605 -1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.546 11.602 -2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.084 11.603 -0.862 1.00 0.00 H new ATOM 185 N ARG A 13 -2.475 10.617 -0.884 1.00 0.00 N ATOM 186 CA ARG A 13 -1.321 9.819 -1.259 1.00 0.00 C ATOM 187 C ARG A 13 -0.526 9.419 -0.015 1.00 0.00 C ATOM 188 O ARG A 13 0.048 8.332 0.037 1.00 0.00 O ATOM 189 CB ARG A 13 -0.406 10.589 -2.214 1.00 0.00 C ATOM 190 CG ARG A 13 -0.111 11.992 -1.680 1.00 0.00 C ATOM 191 CD ARG A 13 0.298 12.935 -2.813 1.00 0.00 C ATOM 192 NE ARG A 13 1.734 12.760 -3.125 1.00 0.00 N ATOM 193 CZ ARG A 13 2.412 13.518 -3.996 1.00 0.00 C ATOM 194 NH1 ARG A 13 1.789 14.509 -4.648 1.00 0.00 N ATOM 195 NH2 ARG A 13 3.713 13.287 -4.215 1.00 0.00 N ATOM 0 H ARG A 13 -2.645 10.676 0.120 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.686 8.925 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.528 10.043 -2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.876 10.661 -3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.993 12.386 -1.175 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.686 11.942 -0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.302 12.733 -3.700 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.103 13.968 -2.525 1.00 0.00 H new ATOM 0 HE ARG A 13 2.239 12.015 -2.646 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.798 14.686 -4.481 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.305 15.087 -5.312 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.188 12.533 -3.718 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.229 13.865 -4.879 1.00 0.00 H new ATOM 206 N GLU A 14 -0.517 10.318 0.958 1.00 0.00 N ATOM 207 CA GLU A 14 0.199 10.072 2.199 1.00 0.00 C ATOM 208 C GLU A 14 -0.573 9.076 3.067 1.00 0.00 C ATOM 209 O GLU A 14 0.012 8.139 3.610 1.00 0.00 O ATOM 210 CB GLU A 14 0.449 11.378 2.956 1.00 0.00 C ATOM 211 CG GLU A 14 1.551 12.198 2.282 1.00 0.00 C ATOM 212 CD GLU A 14 1.905 13.430 3.117 1.00 0.00 C ATOM 213 OE1 GLU A 14 0.961 14.031 3.672 1.00 0.00 O ATOM 214 OE2 GLU A 14 3.114 13.744 3.182 1.00 0.00 O ATOM 0 H GLU A 14 -0.994 11.218 0.912 1.00 0.00 H new ATOM 0 HA GLU A 14 1.170 9.639 1.956 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.471 11.961 2.996 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.732 11.158 3.985 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.438 11.579 2.146 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.223 12.508 1.290 1.00 0.00 H new ATOM 219 N VAL A 15 -1.872 9.311 3.171 1.00 0.00 N ATOM 220 CA VAL A 15 -2.728 8.445 3.963 1.00 0.00 C ATOM 221 C VAL A 15 -3.049 7.180 3.164 1.00 0.00 C ATOM 222 O VAL A 15 -2.736 6.072 3.596 1.00 0.00 O ATOM 223 CB VAL A 15 -3.980 9.208 4.403 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.989 8.268 5.068 1.00 0.00 C ATOM 225 CG2 VAL A 15 -3.617 10.369 5.329 1.00 0.00 C ATOM 0 H VAL A 15 -2.353 10.089 2.720 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.216 8.132 4.873 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.449 9.626 3.512 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.869 8.835 5.371 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.283 7.491 4.362 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.534 7.808 5.945 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.524 10.894 5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.113 9.984 6.215 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.954 11.058 4.806 1.00 0.00 H new ATOM 235 N LEU A 16 -3.668 7.388 2.011 1.00 0.00 N ATOM 236 CA LEU A 16 -4.034 6.280 1.147 1.00 0.00 C ATOM 237 C LEU A 16 -2.898 5.254 1.131 1.00 0.00 C ATOM 238 O LEU A 16 -3.144 4.050 1.082 1.00 0.00 O ATOM 239 CB LEU A 16 -4.422 6.788 -0.243 1.00 0.00 C ATOM 240 CG LEU A 16 -5.874 7.242 -0.410 1.00 0.00 C ATOM 241 CD1 LEU A 16 -6.009 8.230 -1.569 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.809 6.042 -0.567 1.00 0.00 C ATOM 0 H LEU A 16 -3.925 8.309 1.655 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.918 5.773 1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.769 7.623 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.224 5.996 -0.966 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.174 7.767 0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.050 8.537 -1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.389 9.105 -1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.684 7.753 -2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.834 6.393 -0.684 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.519 5.468 -1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.741 5.409 0.318 1.00 0.00 H new ATOM 253 N GLU A 17 -1.678 5.770 1.174 1.00 0.00 N ATOM 254 CA GLU A 17 -0.504 4.915 1.166 1.00 0.00 C ATOM 255 C GLU A 17 -0.749 3.667 2.019 1.00 0.00 C ATOM 256 O GLU A 17 -0.521 2.548 1.566 1.00 0.00 O ATOM 257 CB GLU A 17 0.732 5.676 1.650 1.00 0.00 C ATOM 258 CG GLU A 17 1.768 5.807 0.532 1.00 0.00 C ATOM 259 CD GLU A 17 3.183 5.568 1.065 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.541 6.249 2.050 1.00 0.00 O ATOM 261 OE2 GLU A 17 3.875 4.711 0.474 1.00 0.00 O ATOM 0 H GLU A 17 -1.478 6.769 1.214 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.317 4.598 0.140 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.440 6.667 1.998 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.173 5.157 2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.547 5.090 -0.259 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.706 6.801 0.088 1.00 0.00 H new HETATM 266 N NLE A 18 -1.209 3.905 3.238 1.00 0.00 N HETATM 267 CA NLE A 18 -1.488 2.815 4.157 1.00 0.00 C HETATM 268 C NLE A 18 -2.874 2.222 3.901 1.00 0.00 C HETATM 269 O NLE A 18 -3.790 2.931 3.487 1.00 0.00 O HETATM 270 CB NLE A 18 -1.402 3.325 5.607 1.00 0.00 C HETATM 271 CG NLE A 18 -2.637 4.189 5.918 1.00 0.00 C HETATM 272 CD NLE A 18 -2.191 5.486 6.616 1.00 0.00 C HETATM 273 CE NLE A 18 -3.059 5.718 7.866 1.00 0.00 C HETATM 0 HG3 NLE A 18 -3.171 4.424 4.997 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -3.328 3.639 6.556 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -4.105 5.804 7.572 1.00 0.00 H new HETATM 0 HE2 NLE A 18 -2.943 4.878 8.551 1.00 0.00 H new HETATM 0 HE1 NLE A 18 -2.745 6.636 8.362 1.00 0.00 H new HETATM 0 HD3 NLE A 18 -1.140 5.418 6.897 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -2.284 6.330 5.933 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -1.350 2.483 6.298 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -0.492 3.908 5.746 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.746 2.033 3.997 1.00 0.00 H new ATOM 285 N ALA A 19 -2.985 0.927 4.158 1.00 0.00 N ATOM 286 CA ALA A 19 -4.245 0.231 3.960 1.00 0.00 C ATOM 287 C ALA A 19 -4.375 -0.172 2.489 1.00 0.00 C ATOM 288 O ALA A 19 -5.317 -0.866 2.112 1.00 0.00 O ATOM 289 CB ALA A 19 -5.399 1.122 4.424 1.00 0.00 C ATOM 0 H ALA A 19 -2.223 0.342 4.501 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.277 -0.681 4.556 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.344 0.600 4.275 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.276 1.356 5.482 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.400 2.046 3.846 1.00 0.00 H new ATOM 295 N ARG A 20 -3.413 0.281 1.697 1.00 0.00 N ATOM 296 CA ARG A 20 -3.408 -0.023 0.277 1.00 0.00 C ATOM 297 C ARG A 20 -2.420 -1.153 -0.020 1.00 0.00 C ATOM 298 O ARG A 20 -2.566 -1.866 -1.011 1.00 0.00 O ATOM 299 CB ARG A 20 -3.028 1.207 -0.549 1.00 0.00 C ATOM 300 CG ARG A 20 -4.195 2.193 -0.633 1.00 0.00 C ATOM 301 CD ARG A 20 -5.203 1.760 -1.699 1.00 0.00 C ATOM 302 NE ARG A 20 -6.382 1.137 -1.057 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.482 0.754 -1.719 1.00 0.00 C ATOM 304 NH1 ARG A 20 -7.562 0.929 -3.045 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.504 0.197 -1.054 1.00 0.00 N ATOM 0 H ARG A 20 -2.632 0.856 2.013 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.416 -0.334 0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.164 1.698 -0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.734 0.899 -1.553 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.690 2.259 0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.818 3.189 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.513 2.622 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.737 1.054 -2.386 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.355 0.990 -0.048 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.785 1.354 -3.551 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.400 0.637 -3.548 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.444 0.065 -0.044 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.342 -0.095 -1.558 1.00 0.00 H new ATOM 316 N ALA A 21 -1.435 -1.280 0.857 1.00 0.00 N ATOM 317 CA ALA A 21 -0.422 -2.311 0.702 1.00 0.00 C ATOM 318 C ALA A 21 -0.821 -3.539 1.522 1.00 0.00 C ATOM 319 O ALA A 21 -0.483 -4.667 1.163 1.00 0.00 O ATOM 320 CB ALA A 21 0.942 -1.754 1.112 1.00 0.00 C ATOM 0 H ALA A 21 -1.317 -0.686 1.678 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.347 -2.621 -0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.701 -2.528 0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.192 -0.902 0.480 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.906 -1.435 2.154 1.00 0.00 H new ATOM 326 N GLU A 22 -1.534 -3.281 2.608 1.00 0.00 N ATOM 327 CA GLU A 22 -1.982 -4.351 3.483 1.00 0.00 C ATOM 328 C GLU A 22 -3.295 -4.943 2.966 1.00 0.00 C ATOM 329 O GLU A 22 -3.942 -5.726 3.660 1.00 0.00 O ATOM 330 CB GLU A 22 -2.133 -3.856 4.922 1.00 0.00 C ATOM 331 CG GLU A 22 -2.385 -5.023 5.880 1.00 0.00 C ATOM 332 CD GLU A 22 -2.120 -4.610 7.329 1.00 0.00 C ATOM 333 OE1 GLU A 22 -1.123 -3.886 7.539 1.00 0.00 O ATOM 334 OE2 GLU A 22 -2.920 -5.028 8.193 1.00 0.00 O ATOM 0 H GLU A 22 -1.813 -2.345 2.902 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.226 -5.136 3.482 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.232 -3.322 5.223 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.959 -3.147 4.982 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.415 -5.366 5.778 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.742 -5.862 5.614 1.00 0.00 H new ATOM 339 N GLN A 23 -3.650 -4.546 1.753 1.00 0.00 N ATOM 340 CA GLN A 23 -4.874 -5.028 1.136 1.00 0.00 C ATOM 341 C GLN A 23 -4.564 -5.702 -0.202 1.00 0.00 C ATOM 342 O GLN A 23 -5.426 -5.778 -1.078 1.00 0.00 O ATOM 343 CB GLN A 23 -5.882 -3.891 0.957 1.00 0.00 C ATOM 344 CG GLN A 23 -5.385 -2.874 -0.073 1.00 0.00 C ATOM 345 CD GLN A 23 -5.886 -3.226 -1.476 1.00 0.00 C ATOM 346 OE1 GLN A 23 -5.121 -3.409 -2.408 1.00 0.00 O ATOM 347 NE2 GLN A 23 -7.210 -3.310 -1.573 1.00 0.00 N ATOM 0 H GLN A 23 -3.111 -3.896 1.181 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.325 -5.768 1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.842 -4.298 0.638 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.049 -3.394 1.913 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.729 -1.876 0.200 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.295 -2.848 -0.068 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.793 -3.145 -0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.642 -3.540 -2.468 1.00 0.00 H new ATOM 354 N LEU A 24 -3.332 -6.173 -0.321 1.00 0.00 N ATOM 355 CA LEU A 24 -2.898 -6.838 -1.537 1.00 0.00 C ATOM 356 C LEU A 24 -1.469 -7.351 -1.351 1.00 0.00 C ATOM 357 O LEU A 24 -0.673 -7.334 -2.288 1.00 0.00 O ATOM 358 CB LEU A 24 -3.066 -5.911 -2.743 1.00 0.00 C ATOM 359 CG LEU A 24 -1.840 -5.080 -3.127 1.00 0.00 C ATOM 360 CD1 LEU A 24 -2.230 -3.920 -4.044 1.00 0.00 C ATOM 361 CD2 LEU A 24 -1.091 -4.601 -1.882 1.00 0.00 C ATOM 0 H LEU A 24 -2.620 -6.107 0.406 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.525 -7.706 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.354 -6.515 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.893 -5.230 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.157 -5.717 -3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.341 -3.345 -4.302 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.685 -4.312 -4.953 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.943 -3.274 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.224 -4.013 -2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.753 -3.986 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.761 -5.463 -1.302 1.00 0.00 H new ATOM 372 N ALA A 25 -1.188 -7.796 -0.135 1.00 0.00 N ATOM 373 CA ALA A 25 0.132 -8.313 0.186 1.00 0.00 C ATOM 374 C ALA A 25 -0.010 -9.691 0.837 1.00 0.00 C ATOM 375 O ALA A 25 0.852 -10.109 1.608 1.00 0.00 O ATOM 376 CB ALA A 25 0.866 -7.317 1.085 1.00 0.00 C ATOM 0 H ALA A 25 -1.851 -7.809 0.640 1.00 0.00 H new ATOM 0 HA ALA A 25 0.727 -8.435 -0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.856 -7.705 1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.966 -6.364 0.566 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.300 -7.172 2.005 1.00 0.00 H new ATOM 382 N GLN A 26 -1.104 -10.358 0.502 1.00 0.00 N ATOM 383 CA GLN A 26 -1.370 -11.680 1.043 1.00 0.00 C ATOM 384 C GLN A 26 -2.419 -12.401 0.195 1.00 0.00 C ATOM 385 O GLN A 26 -2.232 -13.558 -0.180 1.00 0.00 O ATOM 386 CB GLN A 26 -1.812 -11.595 2.506 1.00 0.00 C ATOM 387 CG GLN A 26 -0.754 -12.193 3.434 1.00 0.00 C ATOM 388 CD GLN A 26 0.066 -11.094 4.113 1.00 0.00 C ATOM 389 OE1 GLN A 26 -0.451 -10.076 4.547 1.00 0.00 O ATOM 390 NE2 GLN A 26 1.368 -11.353 4.181 1.00 0.00 N ATOM 0 H GLN A 26 -1.817 -10.008 -0.138 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.446 -12.257 1.009 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.991 -10.554 2.776 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.756 -12.125 2.636 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.237 -12.811 4.191 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.092 -12.845 2.864 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.735 -12.224 3.798 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.000 -10.681 4.616 1.00 0.00 H new ATOM 397 N GLN A 27 -3.500 -11.687 -0.083 1.00 0.00 N ATOM 398 CA GLN A 27 -4.580 -12.244 -0.882 1.00 0.00 C ATOM 399 C GLN A 27 -4.383 -11.895 -2.358 1.00 0.00 C ATOM 400 O GLN A 27 -5.347 -11.843 -3.121 1.00 0.00 O ATOM 401 CB GLN A 27 -5.940 -11.757 -0.380 1.00 0.00 C ATOM 402 CG GLN A 27 -7.081 -12.515 -1.064 1.00 0.00 C ATOM 403 CD GLN A 27 -7.788 -13.448 -0.078 1.00 0.00 C ATOM 404 OE1 GLN A 27 -7.261 -14.465 0.340 1.00 0.00 O ATOM 405 NE2 GLN A 27 -9.007 -13.045 0.267 1.00 0.00 N ATOM 0 H GLN A 27 -3.652 -10.728 0.230 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.559 -13.329 -0.780 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.003 -11.894 0.700 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.041 -10.689 -0.572 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.798 -11.805 -1.477 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.688 -13.094 -1.900 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.388 -12.182 -0.121 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.561 -13.599 0.920 1.00 0.00 H new ATOM 412 N GLU A 28 -3.129 -11.666 -2.717 1.00 0.00 N ATOM 413 CA GLU A 28 -2.794 -11.323 -4.089 1.00 0.00 C ATOM 414 C GLU A 28 -1.877 -12.389 -4.693 1.00 0.00 C ATOM 415 O GLU A 28 -1.996 -12.719 -5.872 1.00 0.00 O ATOM 416 CB GLU A 28 -2.148 -9.938 -4.166 1.00 0.00 C ATOM 417 CG GLU A 28 -2.830 -9.075 -5.229 1.00 0.00 C ATOM 418 CD GLU A 28 -4.012 -9.814 -5.860 1.00 0.00 C ATOM 419 OE1 GLU A 28 -5.084 -9.908 -5.246 1.00 0.00 O ATOM 0 H GLU A 28 -2.332 -11.711 -2.082 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.715 -11.291 -4.670 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.215 -9.447 -3.195 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.088 -10.039 -4.399 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.176 -8.144 -4.780 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.110 -8.807 -6.002 1.00 0.00 H new ATOM 426 N HIS A 29 -0.983 -12.898 -3.858 1.00 0.00 N ATOM 427 CA HIS A 29 -0.047 -13.919 -4.295 1.00 0.00 C ATOM 428 C HIS A 29 -0.806 -15.209 -4.612 1.00 0.00 C ATOM 429 O HIS A 29 -0.423 -15.955 -5.513 1.00 0.00 O ATOM 430 CB HIS A 29 1.059 -14.122 -3.258 1.00 0.00 C ATOM 431 CG HIS A 29 0.686 -15.062 -2.137 1.00 0.00 C ATOM 432 ND1 HIS A 29 -0.346 -14.801 -1.253 1.00 0.00 N ATOM 433 CD2 HIS A 29 1.216 -16.263 -1.766 1.00 0.00 C ATOM 434 CE1 HIS A 29 -0.424 -15.807 -0.393 1.00 0.00 C ATOM 435 NE2 HIS A 29 0.546 -16.711 -0.713 1.00 0.00 N ATOM 0 H HIS A 29 -0.887 -12.622 -2.881 1.00 0.00 H new ATOM 0 HA HIS A 29 0.448 -13.595 -5.210 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.947 -14.506 -3.760 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.326 -13.154 -2.833 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.945 -13.975 -1.262 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.042 -16.764 -2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.131 -15.895 0.418 1.00 0.00 H new ATOM 443 N SER A 30 -1.869 -15.434 -3.854 1.00 0.00 N ATOM 444 CA SER A 30 -2.685 -16.621 -4.042 1.00 0.00 C ATOM 445 C SER A 30 -3.556 -16.465 -5.291 1.00 0.00 C ATOM 446 O SER A 30 -4.309 -17.371 -5.644 1.00 0.00 O ATOM 447 CB SER A 30 -3.559 -16.889 -2.816 1.00 0.00 C ATOM 448 OG SER A 30 -3.274 -18.154 -2.223 1.00 0.00 O ATOM 0 H SER A 30 -2.184 -14.814 -3.108 1.00 0.00 H new ATOM 0 HA SER A 30 -2.021 -17.475 -4.174 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.403 -16.100 -2.080 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.609 -16.852 -3.105 1.00 0.00 H new ATOM 0 HG SER A 30 -3.851 -18.287 -1.442 1.00 0.00 H new ATOM 453 N LYS A 31 -3.424 -15.308 -5.924 1.00 0.00 N ATOM 454 CA LYS A 31 -4.190 -15.021 -7.125 1.00 0.00 C ATOM 455 C LYS A 31 -3.311 -15.263 -8.355 1.00 0.00 C ATOM 456 O LYS A 31 -3.804 -15.688 -9.399 1.00 0.00 O ATOM 457 CB LYS A 31 -4.781 -13.610 -7.060 1.00 0.00 C ATOM 458 CG LYS A 31 -5.180 -13.119 -8.452 1.00 0.00 C ATOM 459 CD LYS A 31 -4.245 -12.006 -8.930 1.00 0.00 C ATOM 460 CE LYS A 31 -4.232 -10.838 -7.941 1.00 0.00 C ATOM 461 NZ LYS A 31 -3.416 -11.175 -6.754 1.00 0.00 N ATOM 0 H LYS A 31 -2.798 -14.559 -5.628 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.043 -15.696 -7.203 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.653 -13.607 -6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.052 -12.926 -6.624 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.152 -13.950 -9.157 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.206 -12.753 -8.432 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.235 -12.400 -9.047 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.565 -11.653 -9.910 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.830 -9.948 -8.425 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.251 -10.602 -7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.037 -11.296 -5.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.897 -12.059 -6.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.740 -10.407 -6.568 1.00 0.00 H new ATOM 473 N ARG A 32 -2.028 -14.984 -8.189 1.00 0.00 N ATOM 474 CA ARG A 32 -1.076 -15.167 -9.273 1.00 0.00 C ATOM 475 C ARG A 32 -1.214 -16.568 -9.870 1.00 0.00 C ATOM 476 O ARG A 32 -0.999 -16.760 -11.065 1.00 0.00 O ATOM 477 CB ARG A 32 0.360 -14.968 -8.784 1.00 0.00 C ATOM 478 CG ARG A 32 0.649 -13.489 -8.517 1.00 0.00 C ATOM 479 CD ARG A 32 1.700 -12.951 -9.489 1.00 0.00 C ATOM 480 NE ARG A 32 1.249 -11.663 -10.060 1.00 0.00 N ATOM 481 CZ ARG A 32 1.849 -11.043 -11.085 1.00 0.00 C ATOM 482 NH1 ARG A 32 2.930 -11.592 -11.659 1.00 0.00 N ATOM 483 NH2 ARG A 32 1.371 -9.877 -11.537 1.00 0.00 N ATOM 0 H ARG A 32 -1.624 -14.633 -7.321 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.295 -14.420 -10.036 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.521 -15.544 -7.873 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.058 -15.350 -9.529 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.271 -12.912 -8.614 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.998 -13.362 -7.492 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.650 -12.816 -8.972 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.871 -13.672 -10.288 1.00 0.00 H new ATOM 0 HE ARG A 32 0.429 -11.219 -9.647 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.294 -12.480 -11.315 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.388 -11.121 -12.439 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.549 -9.459 -11.101 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.829 -9.406 -12.317 1.00 0.00 H new ATOM 494 N LYS A 33 -1.575 -17.510 -9.011 1.00 0.00 N ATOM 495 CA LYS A 33 -1.746 -18.888 -9.439 1.00 0.00 C ATOM 496 C LYS A 33 -2.874 -18.961 -10.469 1.00 0.00 C ATOM 497 O LYS A 33 -2.703 -19.537 -11.542 1.00 0.00 O ATOM 498 CB LYS A 33 -1.954 -19.802 -8.230 1.00 0.00 C ATOM 499 CG LYS A 33 -0.686 -19.886 -7.379 1.00 0.00 C ATOM 500 CD LYS A 33 -0.294 -21.343 -7.122 1.00 0.00 C ATOM 501 CE LYS A 33 0.825 -21.434 -6.083 1.00 0.00 C ATOM 502 NZ LYS A 33 2.124 -21.695 -6.741 1.00 0.00 N ATOM 0 H LYS A 33 -1.754 -17.346 -8.020 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.843 -19.250 -9.930 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.778 -19.426 -7.624 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.236 -20.799 -8.568 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.130 -19.370 -7.884 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.847 -19.376 -6.429 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.163 -21.902 -6.775 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.031 -21.806 -8.054 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.879 -20.505 -5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.605 -22.230 -5.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.872 -21.754 -6.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.074 -22.593 -7.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.340 -20.922 -7.402 1.00 0.00 H new ATOM 512 N LEU A 34 -4.003 -18.370 -10.107 1.00 0.00 N ATOM 513 CA LEU A 34 -5.160 -18.361 -10.986 1.00 0.00 C ATOM 514 C LEU A 34 -4.713 -18.009 -12.406 1.00 0.00 C ATOM 515 O LEU A 34 -4.893 -18.799 -13.331 1.00 0.00 O ATOM 516 CB LEU A 34 -6.244 -17.434 -10.435 1.00 0.00 C ATOM 517 CG LEU A 34 -7.355 -17.046 -11.413 1.00 0.00 C ATOM 518 CD1 LEU A 34 -8.484 -18.078 -11.398 1.00 0.00 C ATOM 519 CD2 LEU A 34 -7.866 -15.632 -11.128 1.00 0.00 C ATOM 0 H LEU A 34 -4.141 -17.893 -9.216 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.613 -19.352 -11.030 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.700 -17.915 -9.570 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.767 -16.522 -10.078 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.938 -17.041 -12.420 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.260 -17.778 -12.102 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.090 -19.053 -11.686 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.907 -18.140 -10.395 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.655 -15.380 -11.837 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.261 -15.586 -10.113 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.046 -14.921 -11.231 1.00 0.00 H new HETATM 530 N NLE A 35 -4.138 -16.822 -12.533 1.00 0.00 N HETATM 531 CA NLE A 35 -3.664 -16.356 -13.825 1.00 0.00 C HETATM 532 C NLE A 35 -2.147 -16.514 -13.942 1.00 0.00 C HETATM 533 O NLE A 35 -1.427 -15.529 -14.099 1.00 0.00 O HETATM 534 CB NLE A 35 -4.046 -14.877 -14.016 1.00 0.00 C HETATM 535 CG NLE A 35 -3.729 -14.448 -15.459 1.00 0.00 C HETATM 536 CD NLE A 35 -3.290 -12.974 -15.468 1.00 0.00 C HETATM 537 CE NLE A 35 -2.570 -12.664 -16.793 1.00 0.00 C HETATM 0 HG3 NLE A 35 -2.940 -15.077 -15.872 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -4.607 -14.582 -16.091 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -1.694 -13.305 -16.890 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -3.248 -12.847 -17.627 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -2.258 -11.620 -16.802 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -4.157 -12.324 -15.352 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -2.627 -12.775 -14.626 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -5.106 -14.734 -13.807 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -3.496 -14.254 -13.311 1.00 0.00 H new HETATM 0 HA NLE A 35 -4.134 -16.961 -14.601 1.00 0.00 H new ATOM 549 N GLU A 36 -1.706 -17.761 -13.862 1.00 0.00 N ATOM 550 CA GLU A 36 -0.287 -18.060 -13.956 1.00 0.00 C ATOM 551 C GLU A 36 0.016 -18.781 -15.271 1.00 0.00 C ATOM 552 O GLU A 36 0.835 -18.316 -16.065 1.00 0.00 O ATOM 553 CB GLU A 36 0.181 -18.886 -12.757 1.00 0.00 C ATOM 554 CG GLU A 36 1.415 -18.260 -12.107 1.00 0.00 C ATOM 555 CD GLU A 36 2.073 -19.234 -11.127 1.00 0.00 C ATOM 556 OE1 GLU A 36 2.891 -20.051 -11.602 1.00 0.00 O ATOM 557 OE2 GLU A 36 1.742 -19.139 -9.925 1.00 0.00 O ATOM 0 H GLU A 36 -2.306 -18.576 -13.733 1.00 0.00 H new ATOM 0 HA GLU A 36 0.264 -17.120 -13.943 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.623 -18.958 -12.025 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.411 -19.902 -13.078 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.131 -17.975 -12.878 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.131 -17.348 -11.583 1.00 0.00 H new ATOM 562 N ILE A 37 -0.658 -19.905 -15.462 1.00 0.00 N ATOM 563 CA ILE A 37 -0.470 -20.695 -16.667 1.00 0.00 C ATOM 564 C ILE A 37 -0.558 -19.780 -17.890 1.00 0.00 C ATOM 565 O ILE A 37 -1.184 -18.723 -17.835 1.00 0.00 O ATOM 566 CB ILE A 37 -1.458 -21.863 -16.700 1.00 0.00 C ATOM 567 CG1 ILE A 37 -0.962 -23.025 -15.836 1.00 0.00 C ATOM 568 CG2 ILE A 37 -1.742 -22.300 -18.139 1.00 0.00 C ATOM 569 CD1 ILE A 37 -1.788 -23.145 -14.554 1.00 0.00 C ATOM 0 H ILE A 37 -1.335 -20.288 -14.802 1.00 0.00 H new ATOM 0 HA ILE A 37 0.522 -21.146 -16.677 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.402 -21.524 -16.274 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.023 -23.955 -16.401 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.088 -22.874 -15.584 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.447 -23.131 -18.134 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.169 -21.465 -18.695 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.813 -22.615 -18.614 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.415 -23.978 -13.958 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.705 -22.222 -13.980 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.833 -23.321 -14.810 1.00 0.00 H new ATOM 580 N ILE A 38 0.077 -20.221 -18.967 1.00 0.00 N ATOM 581 CA ILE A 38 0.078 -19.455 -20.201 1.00 0.00 C ATOM 582 C ILE A 38 -1.363 -19.121 -20.590 1.00 0.00 C ATOM 583 O ILE A 38 -2.261 -19.946 -20.428 1.00 0.00 O ATOM 584 CB ILE A 38 0.853 -20.197 -21.291 1.00 0.00 C ATOM 585 CG1 ILE A 38 0.100 -21.450 -21.743 1.00 0.00 C ATOM 586 CG2 ILE A 38 2.276 -20.518 -20.830 1.00 0.00 C ATOM 587 CD1 ILE A 38 0.086 -21.561 -23.269 1.00 0.00 C ATOM 0 H ILE A 38 0.594 -21.099 -19.010 1.00 0.00 H new ATOM 0 HA ILE A 38 0.598 -18.508 -20.061 1.00 0.00 H new ATOM 0 HB ILE A 38 0.936 -19.541 -22.158 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.570 -22.335 -21.315 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.923 -21.419 -21.368 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.805 -21.046 -21.624 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.801 -19.591 -20.597 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.237 -21.146 -19.940 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.455 -22.460 -23.563 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.406 -20.686 -23.693 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.110 -21.616 -23.639 1.00 0.00 H new TER 598 ILE A 38