USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 285 hydrogens (31 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 9 DPN H2 : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE H : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= -0.159 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.0309 X(o=-0.031,f=-0.15) USER MOD Single : A 23 GLN : amide:sc= -0.0123 X(o=-0.012,f=0) USER MOD Single : A 26 GLN : amide:sc= -1.48 X(o=-1.5,f=-1.3) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HE2:sc= -7.62! C(o=-7.6!,f=-10!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 172:sc= -40.2! (180deg=-41.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.607 29.174 -5.286 1.00 0.00 N ATOM 2 CA PRO A 1 3.057 27.862 -4.852 1.00 0.00 C ATOM 3 C PRO A 1 3.573 27.908 -3.413 1.00 0.00 C ATOM 4 O PRO A 1 4.780 27.894 -3.182 1.00 0.00 O ATOM 5 CB PRO A 1 4.127 27.463 -5.855 1.00 0.00 C ATOM 6 CG PRO A 1 4.565 28.751 -6.534 1.00 0.00 C ATOM 7 CD PRO A 1 3.539 29.823 -6.203 1.00 0.00 C ATOM 0 H2 PRO A 1 2.473 29.769 -4.469 1.00 0.00 H new ATOM 0 H3 PRO A 1 1.699 29.083 -5.741 1.00 0.00 H new ATOM 0 HA PRO A 1 2.253 27.126 -4.833 1.00 0.00 H new ATOM 0 HB2 PRO A 1 4.967 26.979 -5.357 1.00 0.00 H new ATOM 0 HB3 PRO A 1 3.735 26.752 -6.582 1.00 0.00 H new ATOM 0 HG2 PRO A 1 5.554 29.049 -6.186 1.00 0.00 H new ATOM 0 HG3 PRO A 1 4.635 28.610 -7.612 1.00 0.00 H new ATOM 0 HD2 PRO A 1 4.009 30.691 -5.741 1.00 0.00 H new ATOM 0 HD3 PRO A 1 3.031 30.175 -7.101 1.00 0.00 H new ATOM 12 N PRO A 2 2.606 27.962 -2.457 1.00 0.00 N ATOM 13 CA PRO A 2 2.950 28.009 -1.047 1.00 0.00 C ATOM 14 C PRO A 2 3.414 26.639 -0.550 1.00 0.00 C ATOM 15 O PRO A 2 3.167 25.623 -1.198 1.00 0.00 O ATOM 16 CB PRO A 2 1.690 28.499 -0.352 1.00 0.00 C ATOM 17 CG PRO A 2 0.554 28.264 -1.333 1.00 0.00 C ATOM 18 CD PRO A 2 1.165 27.979 -2.695 1.00 0.00 C ATOM 0 HA PRO A 2 3.788 28.675 -0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.521 27.956 0.578 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.772 29.555 -0.095 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.063 27.426 -1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.095 29.138 -1.381 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.818 27.026 -3.093 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.892 28.746 -3.420 1.00 0.00 H new ATOM 23 N ILE A 3 4.076 26.655 0.598 1.00 0.00 N ATOM 24 CA ILE A 3 4.577 25.426 1.190 1.00 0.00 C ATOM 25 C ILE A 3 4.311 25.445 2.697 1.00 0.00 C ATOM 26 O ILE A 3 4.582 26.440 3.366 1.00 0.00 O ATOM 27 CB ILE A 3 6.050 25.218 0.829 1.00 0.00 C ATOM 28 CG1 ILE A 3 6.232 25.113 -0.687 1.00 0.00 C ATOM 29 CG2 ILE A 3 6.628 24.006 1.562 1.00 0.00 C ATOM 30 CD1 ILE A 3 6.582 26.473 -1.292 1.00 0.00 C ATOM 0 H ILE A 3 4.277 27.499 1.134 1.00 0.00 H new ATOM 0 HA ILE A 3 4.048 24.565 0.783 1.00 0.00 H new ATOM 0 HB ILE A 3 6.611 26.092 1.161 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.021 24.396 -0.913 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.317 24.733 -1.141 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.675 23.881 1.288 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.551 24.161 2.638 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.070 23.112 1.283 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.706 26.371 -2.370 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.779 27.181 -1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.510 26.838 -0.853 1.00 0.00 H new ATOM 41 N SER A 4 3.781 24.333 3.185 1.00 0.00 N ATOM 42 CA SER A 4 3.474 24.210 4.600 1.00 0.00 C ATOM 43 C SER A 4 2.389 25.215 4.990 1.00 0.00 C ATOM 44 O SER A 4 2.647 26.152 5.743 1.00 0.00 O ATOM 45 CB SER A 4 4.725 24.422 5.456 1.00 0.00 C ATOM 46 OG SER A 4 5.291 23.188 5.889 1.00 0.00 O ATOM 0 H SER A 4 3.557 23.510 2.626 1.00 0.00 H new ATOM 0 HA SER A 4 3.108 23.200 4.783 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.466 24.980 4.883 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.471 25.029 6.325 1.00 0.00 H new ATOM 0 HG SER A 4 6.088 23.366 6.431 1.00 0.00 H new ATOM 51 N LEU A 5 1.196 24.986 4.459 1.00 0.00 N ATOM 52 CA LEU A 5 0.070 25.859 4.743 1.00 0.00 C ATOM 53 C LEU A 5 -1.119 25.016 5.208 1.00 0.00 C ATOM 54 O LEU A 5 -1.777 25.354 6.191 1.00 0.00 O ATOM 55 CB LEU A 5 -0.239 26.743 3.533 1.00 0.00 C ATOM 56 CG LEU A 5 -1.196 26.152 2.496 1.00 0.00 C ATOM 57 CD1 LEU A 5 -1.850 27.254 1.661 1.00 0.00 C ATOM 58 CD2 LEU A 5 -0.487 25.115 1.623 1.00 0.00 C ATOM 0 H LEU A 5 0.985 24.208 3.834 1.00 0.00 H new ATOM 0 HA LEU A 5 0.313 26.543 5.556 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.660 27.682 3.892 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.700 26.984 3.035 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.995 25.634 3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.525 26.806 0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.412 27.921 2.315 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.079 27.822 1.140 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.190 24.711 0.895 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.345 25.587 1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.110 24.307 2.251 1.00 0.00 H new ATOM 69 N ASP A 6 -1.358 23.935 4.480 1.00 0.00 N ATOM 70 CA ASP A 6 -2.457 23.042 4.806 1.00 0.00 C ATOM 71 C ASP A 6 -1.897 21.753 5.413 1.00 0.00 C ATOM 72 O ASP A 6 -2.170 21.437 6.569 1.00 0.00 O ATOM 73 CB ASP A 6 -3.254 22.669 3.556 1.00 0.00 C ATOM 74 CG ASP A 6 -4.771 22.629 3.743 1.00 0.00 C ATOM 75 OD1 ASP A 6 -5.290 23.573 4.378 1.00 0.00 O ATOM 76 OD2 ASP A 6 -5.380 21.656 3.248 1.00 0.00 O ATOM 0 H ASP A 6 -0.810 23.657 3.666 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.112 23.556 5.510 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.019 23.384 2.767 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.920 21.691 3.209 1.00 0.00 H new ATOM 80 N LEU A 7 -1.125 21.043 4.603 1.00 0.00 N ATOM 81 CA LEU A 7 -0.525 19.796 5.044 1.00 0.00 C ATOM 82 C LEU A 7 -1.624 18.753 5.256 1.00 0.00 C ATOM 83 O LEU A 7 -1.370 17.681 5.805 1.00 0.00 O ATOM 84 CB LEU A 7 0.347 20.029 6.280 1.00 0.00 C ATOM 85 CG LEU A 7 1.143 21.336 6.302 1.00 0.00 C ATOM 86 CD1 LEU A 7 0.767 22.186 7.517 1.00 0.00 C ATOM 87 CD2 LEU A 7 2.648 21.063 6.238 1.00 0.00 C ATOM 0 H LEU A 7 -0.901 21.308 3.644 1.00 0.00 H new ATOM 0 HA LEU A 7 0.144 19.404 4.278 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.293 20.001 7.162 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.047 19.198 6.368 1.00 0.00 H new ATOM 0 HG LEU A 7 0.881 21.910 5.413 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.347 23.109 7.509 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.296 22.425 7.479 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.982 21.631 8.430 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.190 22.008 6.255 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.945 20.459 7.095 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.882 20.527 5.318 1.00 0.00 H new ATOM 98 N THR A 8 -2.821 19.102 4.810 1.00 0.00 N ATOM 99 CA THR A 8 -3.960 18.211 4.943 1.00 0.00 C ATOM 100 C THR A 8 -4.148 17.391 3.665 1.00 0.00 C ATOM 101 O THR A 8 -4.432 16.196 3.726 1.00 0.00 O ATOM 102 CB THR A 8 -5.182 19.055 5.309 1.00 0.00 C ATOM 103 OG1 THR A 8 -4.929 19.471 6.649 1.00 0.00 O ATOM 104 CG2 THR A 8 -6.461 18.220 5.414 1.00 0.00 C ATOM 0 H THR A 8 -3.027 19.991 4.355 1.00 0.00 H new ATOM 0 HA THR A 8 -3.801 17.483 5.738 1.00 0.00 H new ATOM 0 HB THR A 8 -5.319 19.837 4.562 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.672 20.026 6.965 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.298 18.868 5.676 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.661 17.738 4.457 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.336 17.459 6.184 1.00 0.00 H new HETATM 112 N DPN A 9 -3.982 18.066 2.537 1.00 0.00 N HETATM 113 CA DPN A 9 -4.129 17.416 1.247 1.00 0.00 C HETATM 114 C DPN A 9 -3.064 16.334 1.053 1.00 0.00 C HETATM 115 O DPN A 9 -3.234 15.430 0.237 1.00 0.00 O HETATM 116 CB DPN A 9 -5.517 16.772 1.220 1.00 0.00 C HETATM 117 CG DPN A 9 -6.450 17.349 0.153 1.00 0.00 C HETATM 118 CD1 DPN A 9 -7.636 17.908 0.518 1.00 0.00 C HETATM 119 CD2 DPN A 9 -6.095 17.303 -1.158 1.00 0.00 C HETATM 120 CE1 DPN A 9 -8.501 18.445 -0.472 1.00 0.00 C HETATM 121 CE2 DPN A 9 -6.961 17.839 -2.148 1.00 0.00 C HETATM 122 CZ DPN A 9 -8.145 18.398 -1.784 1.00 0.00 C HETATM 0 HZ DPN A 9 -8.810 18.809 -2.544 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -6.676 17.802 -3.199 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -9.450 18.895 -0.181 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -5.145 16.855 -1.450 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -7.922 17.943 1.569 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -5.406 15.701 1.050 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -5.982 16.893 2.198 1.00 0.00 H new HETATM 0 HA DPN A 9 -4.011 18.147 0.447 1.00 0.00 H new ATOM 132 N HIS A 10 -1.990 16.463 1.817 1.00 0.00 N ATOM 133 CA HIS A 10 -0.898 15.508 1.740 1.00 0.00 C ATOM 134 C HIS A 10 -1.255 14.254 2.539 1.00 0.00 C ATOM 135 O HIS A 10 -0.647 13.200 2.354 1.00 0.00 O ATOM 136 CB HIS A 10 0.416 16.147 2.195 1.00 0.00 C ATOM 137 CG HIS A 10 1.316 16.574 1.060 1.00 0.00 C ATOM 138 ND1 HIS A 10 0.834 17.140 -0.108 1.00 0.00 N ATOM 139 CD2 HIS A 10 2.672 16.514 0.927 1.00 0.00 C ATOM 140 CE1 HIS A 10 1.862 17.403 -0.901 1.00 0.00 C ATOM 141 NE2 HIS A 10 3.000 17.014 -0.258 1.00 0.00 N ATOM 0 H HIS A 10 -1.852 17.215 2.493 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.748 15.205 0.704 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.191 17.016 2.813 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.954 15.438 2.825 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.362 16.125 1.661 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.808 17.847 -1.884 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.948 17.094 -0.627 1.00 0.00 H new ATOM 149 N LEU A 11 -2.240 14.408 3.413 1.00 0.00 N ATOM 150 CA LEU A 11 -2.685 13.301 4.241 1.00 0.00 C ATOM 151 C LEU A 11 -3.247 12.193 3.347 1.00 0.00 C ATOM 152 O LEU A 11 -3.202 11.018 3.707 1.00 0.00 O ATOM 153 CB LEU A 11 -3.670 13.790 5.305 1.00 0.00 C ATOM 154 CG LEU A 11 -3.116 14.789 6.323 1.00 0.00 C ATOM 155 CD1 LEU A 11 -4.207 15.248 7.292 1.00 0.00 C ATOM 156 CD2 LEU A 11 -1.905 14.209 7.057 1.00 0.00 C ATOM 0 H LEU A 11 -2.742 15.283 3.565 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.845 12.874 4.788 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.520 14.249 4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.050 12.923 5.846 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.774 15.672 5.783 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.786 15.957 8.005 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.011 15.728 6.734 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.603 14.386 7.829 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.531 14.939 7.775 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.199 13.301 7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.122 13.973 6.337 1.00 0.00 H new ATOM 167 N LEU A 12 -3.763 12.609 2.199 1.00 0.00 N ATOM 168 CA LEU A 12 -4.332 11.666 1.251 1.00 0.00 C ATOM 169 C LEU A 12 -3.222 10.769 0.701 1.00 0.00 C ATOM 170 O LEU A 12 -3.170 9.580 1.009 1.00 0.00 O ATOM 171 CB LEU A 12 -5.119 12.407 0.167 1.00 0.00 C ATOM 172 CG LEU A 12 -6.502 12.918 0.574 1.00 0.00 C ATOM 173 CD1 LEU A 12 -7.081 13.843 -0.500 1.00 0.00 C ATOM 174 CD2 LEU A 12 -7.443 11.757 0.898 1.00 0.00 C ATOM 0 H LEU A 12 -3.799 13.585 1.905 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.052 11.014 1.746 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.524 13.256 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.237 11.741 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.394 13.507 1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.065 14.193 -0.187 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.419 14.698 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.172 13.298 -1.439 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.419 12.149 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.551 11.120 0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.031 11.173 1.721 1.00 0.00 H new ATOM 185 N ARG A 13 -2.361 11.374 -0.105 1.00 0.00 N ATOM 186 CA ARG A 13 -1.255 10.644 -0.701 1.00 0.00 C ATOM 187 C ARG A 13 -0.438 9.939 0.383 1.00 0.00 C ATOM 188 O ARG A 13 0.303 9.000 0.096 1.00 0.00 O ATOM 189 CB ARG A 13 -0.339 11.582 -1.491 1.00 0.00 C ATOM 190 CG ARG A 13 0.445 12.501 -0.553 1.00 0.00 C ATOM 191 CD ARG A 13 1.398 13.404 -1.339 1.00 0.00 C ATOM 192 NE ARG A 13 2.466 12.590 -1.964 1.00 0.00 N ATOM 193 CZ ARG A 13 3.587 13.099 -2.490 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.795 14.423 -2.471 1.00 0.00 N ATOM 195 NH2 ARG A 13 4.500 12.284 -3.036 1.00 0.00 N ATOM 0 H ARG A 13 -2.407 12.361 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.675 9.904 -1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.354 10.996 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.934 12.182 -2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.248 13.113 0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.011 11.901 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.847 13.948 -2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.838 14.148 -0.675 1.00 0.00 H new ATOM 0 HE ARG A 13 2.340 11.578 -1.996 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.099 15.043 -2.056 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.649 14.811 -2.872 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.341 11.277 -3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.354 12.671 -3.437 1.00 0.00 H new ATOM 206 N GLU A 14 -0.601 10.418 1.608 1.00 0.00 N ATOM 207 CA GLU A 14 0.112 9.845 2.736 1.00 0.00 C ATOM 208 C GLU A 14 -0.647 8.634 3.285 1.00 0.00 C ATOM 209 O GLU A 14 -0.108 7.529 3.330 1.00 0.00 O ATOM 210 CB GLU A 14 0.338 10.891 3.831 1.00 0.00 C ATOM 211 CG GLU A 14 1.448 11.867 3.434 1.00 0.00 C ATOM 212 CD GLU A 14 2.827 11.226 3.601 1.00 0.00 C ATOM 213 OE1 GLU A 14 3.350 11.290 4.735 1.00 0.00 O ATOM 214 OE2 GLU A 14 3.328 10.688 2.590 1.00 0.00 O ATOM 0 H GLU A 14 -1.217 11.197 1.843 1.00 0.00 H new ATOM 0 HA GLU A 14 1.090 9.511 2.390 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.586 11.440 4.012 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.602 10.394 4.765 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.311 12.178 2.398 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.384 12.765 4.048 1.00 0.00 H new ATOM 219 N VAL A 15 -1.884 8.884 3.686 1.00 0.00 N ATOM 220 CA VAL A 15 -2.722 7.828 4.228 1.00 0.00 C ATOM 221 C VAL A 15 -3.003 6.794 3.137 1.00 0.00 C ATOM 222 O VAL A 15 -2.832 5.596 3.354 1.00 0.00 O ATOM 223 CB VAL A 15 -3.997 8.427 4.827 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.116 8.486 3.785 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.441 7.646 6.065 1.00 0.00 C ATOM 0 H VAL A 15 -2.327 9.802 3.647 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.209 7.312 5.039 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.774 9.448 5.138 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.011 8.915 4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.799 9.105 2.946 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.336 7.479 3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.349 8.093 6.471 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.638 6.610 5.790 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.653 7.678 6.818 1.00 0.00 H new ATOM 235 N LEU A 16 -3.428 7.295 1.986 1.00 0.00 N ATOM 236 CA LEU A 16 -3.734 6.429 0.861 1.00 0.00 C ATOM 237 C LEU A 16 -2.614 5.401 0.694 1.00 0.00 C ATOM 238 O LEU A 16 -2.874 4.239 0.386 1.00 0.00 O ATOM 239 CB LEU A 16 -3.999 7.259 -0.398 1.00 0.00 C ATOM 240 CG LEU A 16 -5.287 8.084 -0.398 1.00 0.00 C ATOM 241 CD1 LEU A 16 -5.286 9.103 -1.539 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.519 7.178 -0.441 1.00 0.00 C ATOM 0 H LEU A 16 -3.567 8.290 1.809 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.653 5.873 1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.158 7.936 -0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.022 6.586 -1.255 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.332 8.645 0.535 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.213 9.676 -1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.439 9.779 -1.423 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.206 8.581 -2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.421 7.790 -0.440 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.493 6.571 -1.346 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.522 6.526 0.433 1.00 0.00 H new ATOM 253 N GLU A 17 -1.391 5.866 0.905 1.00 0.00 N ATOM 254 CA GLU A 17 -0.230 5.001 0.783 1.00 0.00 C ATOM 255 C GLU A 17 -0.407 3.749 1.643 1.00 0.00 C ATOM 256 O GLU A 17 -0.023 2.653 1.237 1.00 0.00 O ATOM 257 CB GLU A 17 1.052 5.748 1.158 1.00 0.00 C ATOM 258 CG GLU A 17 2.022 5.802 -0.024 1.00 0.00 C ATOM 259 CD GLU A 17 3.439 6.136 0.444 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.740 7.346 0.526 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.190 5.173 0.709 1.00 0.00 O ATOM 0 H GLU A 17 -1.179 6.831 1.160 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.140 4.692 -0.258 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.807 6.761 1.478 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.531 5.254 2.003 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.023 4.843 -0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.686 6.551 -0.741 1.00 0.00 H new HETATM 266 N NLE A 18 -0.988 3.953 2.816 1.00 0.00 N HETATM 267 CA NLE A 18 -1.222 2.854 3.737 1.00 0.00 C HETATM 268 C NLE A 18 -2.671 2.373 3.661 1.00 0.00 C HETATM 269 O NLE A 18 -3.557 3.122 3.251 1.00 0.00 O HETATM 270 CB NLE A 18 -0.900 3.304 5.173 1.00 0.00 C HETATM 271 CG NLE A 18 0.549 3.820 5.234 1.00 0.00 C HETATM 272 CD NLE A 18 0.540 5.337 5.491 1.00 0.00 C HETATM 273 CE NLE A 18 1.985 5.867 5.465 1.00 0.00 C HETATM 0 HG3 NLE A 18 1.096 3.309 6.026 1.00 0.00 H new HETATM 0 HG2 NLE A 18 1.064 3.601 4.299 1.00 0.00 H new HETATM 0 HE3 NLE A 18 2.569 5.370 6.240 1.00 0.00 H new HETATM 0 HE2 NLE A 18 2.429 5.665 4.490 1.00 0.00 H new HETATM 0 HE1 NLE A 18 1.982 6.942 5.647 1.00 0.00 H new HETATM 0 HD3 NLE A 18 -0.058 5.842 4.733 1.00 0.00 H new HETATM 0 HD2 NLE A 18 0.079 5.551 6.455 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -1.590 4.088 5.484 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -1.031 2.472 5.865 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.571 2.026 3.456 1.00 0.00 H new ATOM 285 N ALA A 19 -2.869 1.126 4.062 1.00 0.00 N ATOM 286 CA ALA A 19 -4.198 0.536 4.043 1.00 0.00 C ATOM 287 C ALA A 19 -4.494 0.001 2.641 1.00 0.00 C ATOM 288 O ALA A 19 -5.520 -0.643 2.422 1.00 0.00 O ATOM 289 CB ALA A 19 -5.224 1.575 4.500 1.00 0.00 C ATOM 0 H ALA A 19 -2.132 0.508 4.402 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.255 -0.304 4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.220 1.133 4.486 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.986 1.901 5.513 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.198 2.432 3.828 1.00 0.00 H new ATOM 295 N ARG A 20 -3.578 0.285 1.727 1.00 0.00 N ATOM 296 CA ARG A 20 -3.728 -0.160 0.352 1.00 0.00 C ATOM 297 C ARG A 20 -2.749 -1.296 0.052 1.00 0.00 C ATOM 298 O ARG A 20 -2.931 -2.040 -0.909 1.00 0.00 O ATOM 299 CB ARG A 20 -3.484 0.989 -0.628 1.00 0.00 C ATOM 300 CG ARG A 20 -2.002 1.370 -0.667 1.00 0.00 C ATOM 301 CD ARG A 20 -1.455 1.301 -2.094 1.00 0.00 C ATOM 302 NE ARG A 20 -1.186 -0.106 -2.465 1.00 0.00 N ATOM 303 CZ ARG A 20 -0.700 -0.490 -3.653 1.00 0.00 C ATOM 304 NH1 ARG A 20 -0.426 0.426 -4.592 1.00 0.00 N ATOM 305 NH2 ARG A 20 -0.487 -1.789 -3.901 1.00 0.00 N ATOM 0 H ARG A 20 -2.728 0.818 1.912 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.751 -0.516 0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.815 0.698 -1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.078 1.854 -0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.871 2.378 -0.272 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.433 0.699 -0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.172 1.738 -2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.539 1.887 -2.170 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.383 -0.829 -1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.587 1.415 -4.402 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.056 0.134 -5.497 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.695 -2.486 -3.185 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.117 -2.082 -4.805 1.00 0.00 H new ATOM 316 N ALA A 21 -1.729 -1.393 0.893 1.00 0.00 N ATOM 317 CA ALA A 21 -0.721 -2.426 0.729 1.00 0.00 C ATOM 318 C ALA A 21 -1.201 -3.714 1.401 1.00 0.00 C ATOM 319 O ALA A 21 -1.040 -4.802 0.850 1.00 0.00 O ATOM 320 CB ALA A 21 0.611 -1.933 1.300 1.00 0.00 C ATOM 0 H ALA A 21 -1.580 -0.773 1.689 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.564 -2.644 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.368 -2.707 1.178 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.923 -1.033 0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.491 -1.707 2.360 1.00 0.00 H new ATOM 326 N GLU A 22 -1.782 -3.547 2.580 1.00 0.00 N ATOM 327 CA GLU A 22 -2.287 -4.683 3.332 1.00 0.00 C ATOM 328 C GLU A 22 -3.446 -5.344 2.582 1.00 0.00 C ATOM 329 O GLU A 22 -3.752 -6.513 2.811 1.00 0.00 O ATOM 330 CB GLU A 22 -2.716 -4.261 4.739 1.00 0.00 C ATOM 331 CG GLU A 22 -2.493 -5.395 5.742 1.00 0.00 C ATOM 332 CD GLU A 22 -2.258 -4.843 7.150 1.00 0.00 C ATOM 333 OE1 GLU A 22 -3.082 -4.003 7.574 1.00 0.00 O ATOM 334 OE2 GLU A 22 -1.263 -5.274 7.769 1.00 0.00 O ATOM 0 H GLU A 22 -1.914 -2.643 3.033 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.483 -5.412 3.435 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.151 -3.381 5.047 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.768 -3.978 4.733 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.359 -6.057 5.747 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.636 -5.994 5.435 1.00 0.00 H new ATOM 339 N GLN A 23 -4.056 -4.567 1.698 1.00 0.00 N ATOM 340 CA GLN A 23 -5.173 -5.063 0.912 1.00 0.00 C ATOM 341 C GLN A 23 -4.692 -5.511 -0.469 1.00 0.00 C ATOM 342 O GLN A 23 -5.453 -5.479 -1.436 1.00 0.00 O ATOM 343 CB GLN A 23 -6.273 -4.005 0.794 1.00 0.00 C ATOM 344 CG GLN A 23 -6.841 -3.650 2.169 1.00 0.00 C ATOM 345 CD GLN A 23 -8.356 -3.445 2.100 1.00 0.00 C ATOM 346 OE1 GLN A 23 -9.127 -4.077 2.804 1.00 0.00 O ATOM 347 NE2 GLN A 23 -8.738 -2.530 1.214 1.00 0.00 N ATOM 0 H GLN A 23 -3.798 -3.598 1.509 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.598 -5.926 1.424 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.872 -3.109 0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.072 -4.375 0.151 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.610 -4.445 2.878 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.364 -2.743 2.540 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.040 -2.037 0.657 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.729 -2.321 1.092 1.00 0.00 H new ATOM 354 N LEU A 24 -3.433 -5.918 -0.519 1.00 0.00 N ATOM 355 CA LEU A 24 -2.841 -6.371 -1.767 1.00 0.00 C ATOM 356 C LEU A 24 -1.430 -6.897 -1.496 1.00 0.00 C ATOM 357 O LEU A 24 -0.532 -6.725 -2.318 1.00 0.00 O ATOM 358 CB LEU A 24 -2.892 -5.262 -2.819 1.00 0.00 C ATOM 359 CG LEU A 24 -2.774 -5.713 -4.276 1.00 0.00 C ATOM 360 CD1 LEU A 24 -3.732 -6.868 -4.573 1.00 0.00 C ATOM 361 CD2 LEU A 24 -2.980 -4.536 -5.233 1.00 0.00 C ATOM 0 H LEU A 24 -2.805 -5.944 0.285 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.416 -7.199 -2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.831 -4.721 -2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.088 -4.555 -2.612 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.762 -6.086 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.627 -7.169 -5.615 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.495 -7.713 -3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.757 -6.547 -4.389 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.891 -4.884 -6.262 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.972 -4.111 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.224 -3.774 -5.041 1.00 0.00 H new ATOM 372 N ALA A 25 -1.280 -7.528 -0.340 1.00 0.00 N ATOM 373 CA ALA A 25 0.006 -8.080 0.049 1.00 0.00 C ATOM 374 C ALA A 25 -0.210 -9.186 1.083 1.00 0.00 C ATOM 375 O ALA A 25 0.305 -9.107 2.198 1.00 0.00 O ATOM 376 CB ALA A 25 0.907 -6.959 0.573 1.00 0.00 C ATOM 0 H ALA A 25 -2.028 -7.669 0.339 1.00 0.00 H new ATOM 0 HA ALA A 25 0.507 -8.526 -0.810 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.872 -7.374 0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.054 -6.214 -0.209 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.438 -6.489 1.437 1.00 0.00 H new ATOM 382 N GLN A 26 -0.972 -10.191 0.678 1.00 0.00 N ATOM 383 CA GLN A 26 -1.263 -11.311 1.557 1.00 0.00 C ATOM 384 C GLN A 26 -2.273 -12.254 0.898 1.00 0.00 C ATOM 385 O GLN A 26 -2.209 -13.467 1.088 1.00 0.00 O ATOM 386 CB GLN A 26 -1.773 -10.825 2.915 1.00 0.00 C ATOM 387 CG GLN A 26 -1.024 -11.510 4.059 1.00 0.00 C ATOM 388 CD GLN A 26 0.241 -10.732 4.430 1.00 0.00 C ATOM 389 OE1 GLN A 26 1.355 -11.208 4.293 1.00 0.00 O ATOM 390 NE2 GLN A 26 0.005 -9.512 4.904 1.00 0.00 N ATOM 0 H GLN A 26 -1.397 -10.253 -0.247 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.338 -11.862 1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.648 -9.745 2.989 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.840 -11.029 3.001 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.675 -11.588 4.929 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.758 -12.526 3.767 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.954 -9.176 4.993 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.783 -8.912 5.179 1.00 0.00 H new ATOM 397 N GLN A 27 -3.180 -11.660 0.136 1.00 0.00 N ATOM 398 CA GLN A 27 -4.201 -12.432 -0.551 1.00 0.00 C ATOM 399 C GLN A 27 -3.788 -12.683 -2.003 1.00 0.00 C ATOM 400 O GLN A 27 -4.505 -13.348 -2.749 1.00 0.00 O ATOM 401 CB GLN A 27 -5.559 -11.730 -0.480 1.00 0.00 C ATOM 402 CG GLN A 27 -6.671 -12.722 -0.138 1.00 0.00 C ATOM 403 CD GLN A 27 -7.702 -12.803 -1.265 1.00 0.00 C ATOM 404 OE1 GLN A 27 -8.511 -11.912 -1.466 1.00 0.00 O ATOM 405 NE2 GLN A 27 -7.628 -13.916 -1.989 1.00 0.00 N ATOM 0 H GLN A 27 -3.229 -10.653 -0.021 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.300 -13.395 -0.050 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.526 -10.942 0.272 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.775 -11.251 -1.435 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.241 -13.708 0.038 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.162 -12.419 0.787 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.927 -14.623 -1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.273 -14.063 -2.766 1.00 0.00 H new ATOM 412 N GLU A 28 -2.634 -12.138 -2.359 1.00 0.00 N ATOM 413 CA GLU A 28 -2.117 -12.294 -3.708 1.00 0.00 C ATOM 414 C GLU A 28 -0.846 -13.146 -3.694 1.00 0.00 C ATOM 415 O GLU A 28 -0.462 -13.711 -4.717 1.00 0.00 O ATOM 416 CB GLU A 28 -1.860 -10.934 -4.359 1.00 0.00 C ATOM 417 CG GLU A 28 -2.381 -10.905 -5.796 1.00 0.00 C ATOM 418 CD GLU A 28 -1.954 -12.160 -6.560 1.00 0.00 C ATOM 419 OE1 GLU A 28 -0.814 -12.232 -7.046 1.00 0.00 O ATOM 0 H GLU A 28 -2.042 -11.588 -1.737 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.869 -12.808 -4.307 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.346 -10.151 -3.777 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.791 -10.720 -4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.468 -10.831 -5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.003 -10.019 -6.306 1.00 0.00 H new ATOM 426 N HIS A 29 -0.228 -13.210 -2.523 1.00 0.00 N ATOM 427 CA HIS A 29 0.991 -13.983 -2.362 1.00 0.00 C ATOM 428 C HIS A 29 0.640 -15.439 -2.051 1.00 0.00 C ATOM 429 O HIS A 29 1.501 -16.215 -1.639 1.00 0.00 O ATOM 430 CB HIS A 29 1.898 -13.352 -1.304 1.00 0.00 C ATOM 431 CG HIS A 29 1.522 -13.703 0.115 1.00 0.00 C ATOM 432 ND1 HIS A 29 0.208 -13.787 0.544 1.00 0.00 N ATOM 433 CD2 HIS A 29 2.299 -13.993 1.198 1.00 0.00 C ATOM 434 CE1 HIS A 29 0.207 -14.111 1.828 1.00 0.00 C ATOM 435 NE2 HIS A 29 1.504 -14.238 2.233 1.00 0.00 N ATOM 0 H HIS A 29 -0.549 -12.739 -1.677 1.00 0.00 H new ATOM 0 HA HIS A 29 1.557 -13.975 -3.294 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.925 -13.668 -1.486 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.873 -12.268 -1.418 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.619 -13.627 -0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.379 -14.019 1.211 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.667 -14.250 2.446 1.00 0.00 H new ATOM 443 N SER A 30 -0.628 -15.765 -2.258 1.00 0.00 N ATOM 444 CA SER A 30 -1.104 -17.115 -2.004 1.00 0.00 C ATOM 445 C SER A 30 -2.464 -17.323 -2.672 1.00 0.00 C ATOM 446 O SER A 30 -3.288 -18.094 -2.182 1.00 0.00 O ATOM 447 CB SER A 30 -1.201 -17.391 -0.502 1.00 0.00 C ATOM 448 OG SER A 30 -0.519 -18.586 -0.134 1.00 0.00 O ATOM 0 H SER A 30 -1.340 -15.118 -2.598 1.00 0.00 H new ATOM 0 HA SER A 30 -0.387 -17.817 -2.429 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.781 -16.550 0.049 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.250 -17.469 -0.215 1.00 0.00 H new ATOM 0 HG SER A 30 -0.603 -18.726 0.832 1.00 0.00 H new ATOM 453 N LYS A 31 -2.658 -16.623 -3.780 1.00 0.00 N ATOM 454 CA LYS A 31 -3.904 -16.722 -4.520 1.00 0.00 C ATOM 455 C LYS A 31 -3.707 -17.647 -5.722 1.00 0.00 C ATOM 456 O LYS A 31 -4.642 -18.319 -6.153 1.00 0.00 O ATOM 457 CB LYS A 31 -4.418 -15.331 -4.893 1.00 0.00 C ATOM 458 CG LYS A 31 -5.149 -15.358 -6.237 1.00 0.00 C ATOM 459 CD LYS A 31 -4.191 -15.041 -7.388 1.00 0.00 C ATOM 460 CE LYS A 31 -3.792 -13.563 -7.379 1.00 0.00 C ATOM 461 NZ LYS A 31 -3.260 -13.179 -6.052 1.00 0.00 N ATOM 0 H LYS A 31 -1.972 -15.984 -4.183 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.681 -17.167 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.091 -14.968 -4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.583 -14.632 -4.943 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.597 -16.339 -6.392 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -5.963 -14.634 -6.227 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.299 -15.662 -7.305 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.664 -15.288 -8.338 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.040 -13.378 -8.146 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.656 -12.945 -7.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.870 -12.216 -6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.026 -13.207 -5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.510 -13.843 -5.773 1.00 0.00 H new ATOM 473 N ARG A 32 -2.483 -17.652 -6.229 1.00 0.00 N ATOM 474 CA ARG A 32 -2.150 -18.484 -7.374 1.00 0.00 C ATOM 475 C ARG A 32 -2.656 -19.912 -7.157 1.00 0.00 C ATOM 476 O ARG A 32 -3.033 -20.592 -8.110 1.00 0.00 O ATOM 477 CB ARG A 32 -0.640 -18.516 -7.611 1.00 0.00 C ATOM 478 CG ARG A 32 -0.066 -17.100 -7.686 1.00 0.00 C ATOM 479 CD ARG A 32 0.522 -16.819 -9.071 1.00 0.00 C ATOM 480 NE ARG A 32 -0.377 -15.920 -9.829 1.00 0.00 N ATOM 481 CZ ARG A 32 -0.391 -15.825 -11.165 1.00 0.00 C ATOM 482 NH1 ARG A 32 0.446 -16.572 -11.899 1.00 0.00 N ATOM 483 NH2 ARG A 32 -1.241 -14.984 -11.769 1.00 0.00 N ATOM 0 H ARG A 32 -1.709 -17.093 -5.868 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.634 -18.052 -8.250 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.154 -19.067 -6.806 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.425 -19.049 -8.537 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.849 -16.374 -7.465 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.707 -16.976 -6.927 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.507 -16.363 -8.971 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.657 -17.754 -9.614 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.026 -15.337 -9.301 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.093 -17.213 -11.440 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.435 -16.500 -12.916 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.878 -14.415 -11.211 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.251 -14.912 -12.786 1.00 0.00 H new ATOM 494 N LYS A 33 -2.648 -20.324 -5.898 1.00 0.00 N ATOM 495 CA LYS A 33 -3.100 -21.658 -5.544 1.00 0.00 C ATOM 496 C LYS A 33 -4.613 -21.634 -5.313 1.00 0.00 C ATOM 497 O LYS A 33 -5.134 -22.406 -4.511 1.00 0.00 O ATOM 498 CB LYS A 33 -2.306 -22.196 -4.353 1.00 0.00 C ATOM 499 CG LYS A 33 -2.742 -21.519 -3.051 1.00 0.00 C ATOM 500 CD LYS A 33 -2.254 -22.306 -1.833 1.00 0.00 C ATOM 501 CE LYS A 33 -1.924 -21.367 -0.672 1.00 0.00 C ATOM 502 NZ LYS A 33 -2.227 -22.020 0.623 1.00 0.00 N ATOM 0 H LYS A 33 -2.335 -19.757 -5.110 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.912 -22.353 -6.362 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.450 -23.273 -4.273 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.241 -22.028 -4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.346 -20.504 -3.015 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.829 -21.439 -3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.020 -23.017 -1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.370 -22.885 -2.100 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.871 -21.089 -0.709 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.500 -20.446 -0.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.998 -21.370 1.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.237 -22.263 0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.659 -22.886 0.716 1.00 0.00 H new ATOM 512 N LEU A 34 -5.275 -20.740 -6.033 1.00 0.00 N ATOM 513 CA LEU A 34 -6.717 -20.604 -5.916 1.00 0.00 C ATOM 514 C LEU A 34 -7.393 -21.800 -6.590 1.00 0.00 C ATOM 515 O LEU A 34 -7.275 -21.982 -7.801 1.00 0.00 O ATOM 516 CB LEU A 34 -7.174 -19.250 -6.463 1.00 0.00 C ATOM 517 CG LEU A 34 -8.670 -19.116 -6.755 1.00 0.00 C ATOM 518 CD1 LEU A 34 -9.176 -17.718 -6.394 1.00 0.00 C ATOM 519 CD2 LEU A 34 -8.980 -19.479 -8.209 1.00 0.00 C ATOM 0 H LEU A 34 -4.839 -20.103 -6.700 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.017 -20.616 -4.868 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.893 -18.477 -5.747 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.625 -19.048 -7.383 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.206 -19.826 -6.124 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.242 -17.650 -6.611 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.009 -17.534 -5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.638 -16.974 -6.981 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.050 -19.375 -8.390 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.433 -18.812 -8.875 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.678 -20.509 -8.399 1.00 0.00 H new HETATM 530 N NLE A 35 -8.085 -22.584 -5.778 1.00 0.00 N HETATM 531 CA NLE A 35 -8.779 -23.756 -6.280 1.00 0.00 C HETATM 532 C NLE A 35 -7.860 -24.599 -7.166 1.00 0.00 C HETATM 533 O NLE A 35 -8.252 -25.012 -8.257 1.00 0.00 O HETATM 534 CB NLE A 35 -10.017 -23.321 -7.085 1.00 0.00 C HETATM 535 CG NLE A 35 -11.243 -24.121 -6.609 1.00 0.00 C HETATM 536 CD NLE A 35 -12.527 -23.365 -6.993 1.00 0.00 C HETATM 537 CE NLE A 35 -13.524 -24.345 -7.637 1.00 0.00 C HETATM 0 HN2 NLE A 35 -8.571 -21.924 -5.171 1.00 0.00 H new HETATM 0 HG3 NLE A 35 -11.242 -25.112 -7.062 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -11.201 -24.264 -5.529 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -13.079 -24.783 -8.530 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -13.766 -25.136 -6.928 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -14.434 -23.811 -7.910 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -12.970 -22.906 -6.109 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -12.293 -22.558 -7.687 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -10.193 -22.253 -6.954 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -9.850 -23.489 -8.149 1.00 0.00 H new HETATM 0 HA NLE A 35 -9.088 -24.363 -5.429 1.00 0.00 H new ATOM 549 N GLU A 36 -6.656 -24.830 -6.665 1.00 0.00 N ATOM 550 CA GLU A 36 -5.678 -25.617 -7.397 1.00 0.00 C ATOM 551 C GLU A 36 -5.478 -26.975 -6.723 1.00 0.00 C ATOM 552 O GLU A 36 -5.778 -28.014 -7.310 1.00 0.00 O ATOM 553 CB GLU A 36 -4.352 -24.865 -7.522 1.00 0.00 C ATOM 554 CG GLU A 36 -3.855 -24.863 -8.969 1.00 0.00 C ATOM 555 CD GLU A 36 -2.418 -25.378 -9.056 1.00 0.00 C ATOM 556 OE1 GLU A 36 -2.261 -26.615 -9.147 1.00 0.00 O ATOM 557 OE2 GLU A 36 -1.506 -24.522 -9.029 1.00 0.00 O ATOM 0 H GLU A 36 -6.335 -24.486 -5.760 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.057 -25.787 -8.405 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.478 -23.839 -7.176 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.605 -25.329 -6.878 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.506 -25.486 -9.582 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.908 -23.852 -9.374 1.00 0.00 H new ATOM 562 N ILE A 37 -4.971 -26.924 -5.500 1.00 0.00 N ATOM 563 CA ILE A 37 -4.727 -28.139 -4.740 1.00 0.00 C ATOM 564 C ILE A 37 -6.055 -28.857 -4.493 1.00 0.00 C ATOM 565 O ILE A 37 -7.112 -28.227 -4.480 1.00 0.00 O ATOM 566 CB ILE A 37 -3.952 -27.822 -3.459 1.00 0.00 C ATOM 567 CG1 ILE A 37 -2.458 -27.657 -3.749 1.00 0.00 C ATOM 568 CG2 ILE A 37 -4.214 -28.879 -2.384 1.00 0.00 C ATOM 569 CD1 ILE A 37 -2.073 -26.178 -3.816 1.00 0.00 C ATOM 0 H ILE A 37 -4.722 -26.061 -5.016 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.096 -28.823 -5.307 1.00 0.00 H new ATOM 0 HB ILE A 37 -4.311 -26.870 -3.069 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.876 -28.153 -2.972 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.211 -28.144 -4.692 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.651 -28.630 -1.484 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -5.278 -28.905 -2.151 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.899 -29.856 -2.750 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.007 -26.089 -4.023 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.639 -25.690 -4.610 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.299 -25.700 -2.863 1.00 0.00 H new ATOM 580 N ILE A 38 -5.958 -30.164 -4.304 1.00 0.00 N ATOM 581 CA ILE A 38 -7.139 -30.975 -4.058 1.00 0.00 C ATOM 582 C ILE A 38 -7.905 -30.403 -2.864 1.00 0.00 C ATOM 583 O ILE A 38 -9.128 -30.516 -2.794 1.00 0.00 O ATOM 584 CB ILE A 38 -6.753 -32.447 -3.895 1.00 0.00 C ATOM 585 CG1 ILE A 38 -5.784 -32.632 -2.725 1.00 0.00 C ATOM 586 CG2 ILE A 38 -6.193 -33.016 -5.200 1.00 0.00 C ATOM 587 CD1 ILE A 38 -6.540 -32.752 -1.400 1.00 0.00 C ATOM 0 H ILE A 38 -5.080 -30.682 -4.316 1.00 0.00 H new ATOM 0 HA ILE A 38 -7.812 -30.939 -4.915 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.654 -33.013 -3.660 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -5.181 -33.526 -2.886 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.097 -31.787 -2.680 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.927 -34.063 -5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.946 -32.938 -5.984 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.306 -32.453 -5.491 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.828 -32.883 -0.585 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -7.123 -31.847 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -7.208 -33.612 -1.439 1.00 0.00 H new TER 598 ILE A 38