USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 338 hydrogens (18 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 12 DPN H : A 12 DPN N : A 11 THR C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 81:sc= 0.868 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -166:sc= -1.08 (180deg=-1.43) USER MOD Single : A 26 GLN : amide:sc= -0.523 K(o=-0.52,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 30 GLN : amide:sc=-0.00917 X(o=-0.0092,f=-0.097) USER MOD Single : A 32 HIS : no HE2:sc= 0.169 K(o=0.17,f=-2.2!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.278 21.561 -20.820 0.00 10.34 N ATOM 2 CA SER A 1 -13.607 21.097 -19.598 0.00 10.50 C ATOM 3 C SER A 1 -14.000 19.656 -19.290 0.00 9.03 C ATOM 4 O SER A 1 -13.203 18.764 -19.551 0.00 9.41 O ATOM 5 CB SER A 1 -13.856 22.084 -18.460 0.00 11.75 C ATOM 6 OG SER A 1 -13.642 23.379 -18.987 0.00 12.93 O ATOM 0 H1 SER A 1 -14.000 22.544 -21.017 0.00 10.34 H new ATOM 0 H2 SER A 1 -14.001 20.956 -21.619 0.00 10.34 H new ATOM 0 H3 SER A 1 -15.309 21.512 -20.690 0.00 10.34 H new ATOM 0 HA SER A 1 -12.527 21.076 -19.740 0.00 10.50 H new ATOM 0 HB2 SER A 1 -14.872 21.985 -18.078 0.00 11.75 H new ATOM 0 HB3 SER A 1 -13.182 21.890 -17.626 0.00 11.75 H new ATOM 0 HG SER A 1 -13.794 24.047 -18.286 0.00 12.93 H new ATOM 14 N GLU A 2 -15.238 19.390 -18.860 0.00 7.82 N ATOM 15 CA GLU A 2 -15.622 18.060 -18.376 0.00 6.90 C ATOM 16 C GLU A 2 -16.164 17.162 -19.501 0.00 4.96 C ATOM 17 O GLU A 2 -16.851 16.178 -19.247 0.00 5.06 O ATOM 18 CB GLU A 2 -16.653 18.227 -17.246 0.00 7.92 C ATOM 19 CG GLU A 2 -16.019 18.748 -15.946 0.00 9.77 C ATOM 20 CD GLU A 2 -15.424 20.145 -16.122 0.00 10.92 C ATOM 21 OE1 GLU A 2 -16.219 21.097 -16.274 0.00 11.18 O ATOM 22 OE2 GLU A 2 -14.184 20.242 -16.257 0.00 11.85 O ATOM 0 H GLU A 2 -15.991 20.078 -18.837 0.00 7.82 H new ATOM 0 HA GLU A 2 -14.734 17.556 -17.994 0.00 6.90 H new ATOM 0 HB2 GLU A 2 -17.433 18.917 -17.569 0.00 7.92 H new ATOM 0 HB3 GLU A 2 -17.135 17.269 -17.053 0.00 7.92 H new ATOM 0 HG2 GLU A 2 -16.772 18.771 -15.158 0.00 9.77 H new ATOM 0 HG3 GLU A 2 -15.239 18.059 -15.621 0.00 9.77 H new ATOM 29 N GLU A 3 -15.843 17.486 -20.753 0.00 4.24 N ATOM 30 CA GLU A 3 -16.121 16.644 -21.915 0.00 3.43 C ATOM 31 C GLU A 3 -15.030 15.583 -22.089 0.00 3.06 C ATOM 32 O GLU A 3 -15.335 14.394 -22.019 0.00 3.02 O ATOM 33 CB GLU A 3 -16.249 17.499 -23.184 0.00 4.72 C ATOM 34 CG GLU A 3 -17.714 17.725 -23.555 0.00 5.56 C ATOM 35 CD GLU A 3 -17.801 18.568 -24.825 0.00 7.25 C ATOM 36 OE1 GLU A 3 -17.689 19.807 -24.688 0.00 7.78 O ATOM 37 OE2 GLU A 3 -17.940 17.962 -25.911 0.00 8.39 O ATOM 0 H GLU A 3 -15.373 18.359 -20.992 0.00 4.24 H new ATOM 0 HA GLU A 3 -17.070 16.134 -21.747 0.00 3.43 H new ATOM 0 HB2 GLU A 3 -15.758 18.460 -23.029 0.00 4.72 H new ATOM 0 HB3 GLU A 3 -15.734 17.008 -24.010 0.00 4.72 H new ATOM 0 HG2 GLU A 3 -18.212 16.768 -23.708 0.00 5.56 H new ATOM 0 HG3 GLU A 3 -18.232 18.227 -22.738 0.00 5.56 H new ATOM 44 N PRO A 4 -13.764 15.959 -22.341 0.00 2.89 N ATOM 45 CA PRO A 4 -12.687 14.985 -22.400 0.00 2.61 C ATOM 46 C PRO A 4 -12.490 14.363 -21.014 0.00 2.21 C ATOM 47 O PRO A 4 -12.964 14.909 -20.019 0.00 2.22 O ATOM 48 CB PRO A 4 -11.459 15.767 -22.876 0.00 2.70 C ATOM 49 CG PRO A 4 -11.735 17.182 -22.378 0.00 2.83 C ATOM 50 CD PRO A 4 -13.247 17.302 -22.543 0.00 3.07 C ATOM 0 HA PRO A 4 -12.889 14.156 -23.079 0.00 2.61 H new ATOM 0 HB2 PRO A 4 -10.537 15.365 -22.456 0.00 2.70 H new ATOM 0 HB3 PRO A 4 -11.356 15.734 -23.961 0.00 2.70 H new ATOM 0 HG2 PRO A 4 -11.428 17.314 -21.340 0.00 2.83 H new ATOM 0 HG3 PRO A 4 -11.202 17.930 -22.965 0.00 2.83 H new ATOM 0 HD2 PRO A 4 -13.668 17.998 -21.817 0.00 3.07 H new ATOM 0 HD3 PRO A 4 -13.506 17.678 -23.533 0.00 3.07 H new ATOM 58 N PRO A 5 -11.782 13.229 -20.924 0.00 1.98 N ATOM 59 CA PRO A 5 -11.621 12.471 -19.690 0.00 1.68 C ATOM 60 C PRO A 5 -10.550 13.066 -18.780 0.00 1.36 C ATOM 61 O PRO A 5 -9.603 12.392 -18.379 0.00 1.24 O ATOM 62 CB PRO A 5 -11.292 11.051 -20.172 0.00 1.82 C ATOM 63 CG PRO A 5 -10.498 11.305 -21.451 0.00 2.04 C ATOM 64 CD PRO A 5 -11.243 12.492 -22.056 0.00 2.19 C ATOM 0 HA PRO A 5 -12.514 12.487 -19.065 0.00 1.68 H new ATOM 0 HB2 PRO A 5 -10.708 10.499 -19.436 0.00 1.82 H new ATOM 0 HB3 PRO A 5 -12.194 10.470 -20.364 0.00 1.82 H new ATOM 0 HG2 PRO A 5 -9.454 11.541 -21.243 0.00 2.04 H new ATOM 0 HG3 PRO A 5 -10.503 10.439 -22.113 0.00 2.04 H new ATOM 0 HD2 PRO A 5 -10.573 13.116 -22.648 0.00 2.19 H new ATOM 0 HD3 PRO A 5 -12.039 12.158 -22.722 0.00 2.19 H new ATOM 72 N ILE A 6 -10.722 14.330 -18.392 1.00 1.36 N ATOM 73 CA ILE A 6 -9.684 15.087 -17.730 1.00 1.28 C ATOM 74 C ILE A 6 -9.409 14.506 -16.354 1.00 1.07 C ATOM 75 O ILE A 6 -8.264 14.329 -15.950 1.00 0.99 O ATOM 76 CB ILE A 6 -10.053 16.588 -17.758 1.00 1.57 C ATOM 77 CG1 ILE A 6 -8.825 17.507 -17.868 1.00 1.77 C ATOM 78 CG2 ILE A 6 -10.981 17.020 -16.614 1.00 1.69 C ATOM 79 CD1 ILE A 6 -7.746 17.281 -16.808 1.00 1.98 C ATOM 0 H ILE A 6 -11.589 14.849 -18.532 1.00 1.36 H new ATOM 0 HA ILE A 6 -8.733 15.008 -18.257 1.00 1.28 H new ATOM 0 HB ILE A 6 -10.627 16.710 -18.676 1.00 1.57 H new ATOM 0 HG12 ILE A 6 -8.378 17.373 -18.853 1.00 1.77 H new ATOM 0 HG13 ILE A 6 -9.160 18.543 -17.808 1.00 1.77 H new ATOM 0 HG21 ILE A 6 -11.195 18.085 -16.701 1.00 1.69 H new ATOM 0 HG22 ILE A 6 -11.913 16.457 -16.669 1.00 1.69 H new ATOM 0 HG23 ILE A 6 -10.495 16.825 -15.658 1.00 1.69 H new ATOM 0 HD11 ILE A 6 -6.923 17.977 -16.972 1.00 1.98 H new ATOM 0 HD12 ILE A 6 -8.169 17.446 -15.817 1.00 1.98 H new ATOM 0 HD13 ILE A 6 -7.375 16.258 -16.878 1.00 1.98 H new ATOM 91 N SER A 7 -10.469 14.140 -15.648 1.00 1.14 N ATOM 92 CA SER A 7 -10.371 13.533 -14.355 1.00 1.17 C ATOM 93 C SER A 7 -9.705 12.183 -14.405 1.00 1.01 C ATOM 94 O SER A 7 -9.045 11.783 -13.451 1.00 1.28 O ATOM 95 CB SER A 7 -11.773 13.449 -13.766 1.00 1.48 C ATOM 96 OG SER A 7 -12.233 14.742 -13.446 1.00 1.80 O ATOM 0 H SER A 7 -11.428 14.264 -15.973 1.00 1.14 H new ATOM 0 HA SER A 7 -9.735 14.146 -13.716 1.00 1.17 H new ATOM 0 HB2 SER A 7 -12.450 12.978 -14.479 1.00 1.48 H new ATOM 0 HB3 SER A 7 -11.766 12.824 -12.873 1.00 1.48 H new ATOM 0 HG SER A 7 -13.136 14.684 -13.069 1.00 1.80 H new ATOM 102 N LEU A 8 -9.875 11.477 -15.510 1.00 0.85 N ATOM 103 CA LEU A 8 -9.296 10.163 -15.641 1.00 0.85 C ATOM 104 C LEU A 8 -7.786 10.306 -15.802 1.00 0.67 C ATOM 105 O LEU A 8 -7.017 9.622 -15.129 1.00 0.70 O ATOM 106 CB LEU A 8 -9.941 9.443 -16.829 1.00 1.15 C ATOM 107 CG LEU A 8 -9.835 7.918 -16.708 1.00 1.35 C ATOM 108 CD1 LEU A 8 -10.831 7.377 -15.676 1.00 1.76 C ATOM 109 CD2 LEU A 8 -10.139 7.269 -18.059 1.00 2.47 C ATOM 0 H LEU A 8 -10.406 11.794 -16.321 1.00 0.85 H new ATOM 0 HA LEU A 8 -9.484 9.561 -14.752 1.00 0.85 H new ATOM 0 HB2 LEU A 8 -10.991 9.728 -16.898 1.00 1.15 H new ATOM 0 HB3 LEU A 8 -9.461 9.767 -17.752 1.00 1.15 H new ATOM 0 HG LEU A 8 -8.821 7.678 -16.389 1.00 1.35 H new ATOM 0 HD11 LEU A 8 -10.734 6.293 -15.610 1.00 1.76 H new ATOM 0 HD12 LEU A 8 -10.622 7.820 -14.702 1.00 1.76 H new ATOM 0 HD13 LEU A 8 -11.846 7.633 -15.981 1.00 1.76 H new ATOM 0 HD21 LEU A 8 -10.062 6.186 -17.968 1.00 2.47 H new ATOM 0 HD22 LEU A 8 -11.148 7.536 -18.372 1.00 2.47 H new ATOM 0 HD23 LEU A 8 -9.423 7.622 -18.801 1.00 2.47 H new ATOM 121 N ASP A 9 -7.368 11.235 -16.664 1.00 0.70 N ATOM 122 CA ASP A 9 -5.960 11.526 -16.913 1.00 0.80 C ATOM 123 C ASP A 9 -5.279 11.920 -15.604 1.00 0.63 C ATOM 124 O ASP A 9 -4.277 11.327 -15.199 1.00 0.76 O ATOM 125 CB ASP A 9 -5.827 12.643 -17.966 1.00 1.01 C ATOM 126 CG ASP A 9 -5.126 12.155 -19.232 1.00 1.84 C ATOM 127 OD1 ASP A 9 -4.127 11.417 -19.085 1.00 2.88 O ATOM 128 OD2 ASP A 9 -5.597 12.533 -20.328 1.00 2.73 O ATOM 0 H ASP A 9 -8.006 11.811 -17.213 1.00 0.70 H new ATOM 0 HA ASP A 9 -5.468 10.635 -17.304 1.00 0.80 H new ATOM 0 HB2 ASP A 9 -6.817 13.020 -18.222 1.00 1.01 H new ATOM 0 HB3 ASP A 9 -5.269 13.477 -17.541 1.00 1.01 H new ATOM 133 N LEU A 10 -5.849 12.901 -14.900 1.00 0.48 N ATOM 134 CA LEU A 10 -5.301 13.362 -13.631 1.00 0.58 C ATOM 135 C LEU A 10 -5.279 12.227 -12.610 1.00 0.59 C ATOM 136 O LEU A 10 -4.342 12.136 -11.816 1.00 0.90 O ATOM 137 CB LEU A 10 -6.077 14.579 -13.105 1.00 0.67 C ATOM 138 CG LEU A 10 -5.275 15.887 -13.166 1.00 1.40 C ATOM 139 CD1 LEU A 10 -4.060 15.854 -12.233 1.00 2.73 C ATOM 140 CD2 LEU A 10 -4.829 16.226 -14.591 1.00 3.20 C ATOM 0 H LEU A 10 -6.694 13.391 -15.193 1.00 0.48 H new ATOM 0 HA LEU A 10 -4.272 13.680 -13.797 1.00 0.58 H new ATOM 0 HB2 LEU A 10 -6.992 14.695 -13.685 1.00 0.67 H new ATOM 0 HB3 LEU A 10 -6.375 14.392 -12.073 1.00 0.67 H new ATOM 0 HG LEU A 10 -5.951 16.672 -12.827 1.00 1.40 H new ATOM 0 HD11 LEU A 10 -3.520 16.798 -12.306 1.00 2.73 H new ATOM 0 HD12 LEU A 10 -4.394 15.705 -11.206 1.00 2.73 H new ATOM 0 HD13 LEU A 10 -3.401 15.035 -12.522 1.00 2.73 H new ATOM 0 HD21 LEU A 10 -4.266 17.159 -14.584 1.00 3.20 H new ATOM 0 HD22 LEU A 10 -4.198 15.424 -14.975 1.00 3.20 H new ATOM 0 HD23 LEU A 10 -5.705 16.336 -15.230 1.00 3.20 H new ATOM 152 N THR A 11 -6.279 11.344 -12.634 1.00 0.41 N ATOM 153 CA THR A 11 -6.258 10.174 -11.774 1.00 0.48 C ATOM 154 C THR A 11 -5.013 9.334 -12.050 1.00 0.48 C ATOM 155 O THR A 11 -4.391 8.861 -11.105 1.00 0.52 O ATOM 156 CB THR A 11 -7.564 9.375 -11.859 1.00 0.54 C ATOM 157 OG1 THR A 11 -8.583 10.119 -11.231 1.00 0.66 O ATOM 158 CG2 THR A 11 -7.482 8.031 -11.132 1.00 0.74 C ATOM 0 H THR A 11 -7.101 11.420 -13.233 1.00 0.41 H new ATOM 0 HA THR A 11 -6.194 10.506 -10.738 1.00 0.48 H new ATOM 0 HB THR A 11 -7.761 9.190 -12.915 1.00 0.54 H new ATOM 0 HG1 THR A 11 -8.917 10.802 -11.849 1.00 0.66 H new ATOM 0 HG21 THR A 11 -8.434 7.508 -11.225 1.00 0.74 H new ATOM 0 HG22 THR A 11 -6.691 7.426 -11.575 1.00 0.74 H new ATOM 0 HG23 THR A 11 -7.262 8.200 -10.078 1.00 0.74 H new HETATM 166 N DPN A 12 -4.612 9.163 -13.314 1.00 0.49 N HETATM 167 CA DPN A 12 -3.379 8.467 -13.682 1.00 0.56 C HETATM 168 C DPN A 12 -2.179 9.011 -12.885 1.00 0.49 C HETATM 169 O DPN A 12 -1.274 8.262 -12.507 1.00 0.56 O HETATM 170 CB DPN A 12 -3.543 6.954 -13.458 1.00 0.71 C HETATM 171 CG DPN A 12 -4.429 6.166 -14.401 1.00 0.67 C HETATM 172 CD1 DPN A 12 -5.771 6.526 -14.624 1.00 1.66 C HETATM 173 CD2 DPN A 12 -3.933 4.970 -14.950 1.00 2.07 C HETATM 174 CE1 DPN A 12 -6.600 5.702 -15.403 1.00 1.70 C HETATM 175 CE2 DPN A 12 -4.763 4.145 -15.724 1.00 2.31 C HETATM 176 CZ DPN A 12 -6.098 4.513 -15.958 1.00 1.28 C HETATM 0 HZ DPN A 12 -6.742 3.879 -16.568 1.00 1.28 H new HETATM 0 HE2 DPN A 12 -4.372 3.218 -16.144 1.00 2.31 H new HETATM 0 HE1 DPN A 12 -7.638 5.986 -15.578 1.00 1.70 H new HETATM 0 HD2 DPN A 12 -2.897 4.682 -14.773 1.00 2.07 H new HETATM 0 HD1 DPN A 12 -6.167 7.445 -14.192 1.00 1.66 H new HETATM 0 HB3 DPN A 12 -2.549 6.507 -13.488 1.00 0.71 H new HETATM 0 HB2 DPN A 12 -3.927 6.810 -12.448 1.00 0.71 H new HETATM 0 HA DPN A 12 -3.182 8.646 -14.739 1.00 0.56 H new HETATM 0 H2 DPN A 12 -5.493 8.910 -13.761 1.00 0.49 H new ATOM 186 N HIS A 13 -2.153 10.317 -12.608 1.00 0.43 N ATOM 187 CA HIS A 13 -1.108 10.881 -11.769 1.00 0.39 C ATOM 188 C HIS A 13 -1.315 10.470 -10.311 1.00 0.33 C ATOM 189 O HIS A 13 -0.413 9.925 -9.677 1.00 0.35 O ATOM 190 CB HIS A 13 -1.035 12.404 -11.944 1.00 0.45 C ATOM 191 CG HIS A 13 0.382 12.915 -11.866 1.00 0.77 C ATOM 192 ND1 HIS A 13 1.096 13.461 -12.912 1.00 1.87 N ATOM 193 CD2 HIS A 13 1.214 12.858 -10.780 1.00 1.59 C ATOM 194 CE1 HIS A 13 2.331 13.734 -12.457 1.00 1.88 C ATOM 195 NE2 HIS A 13 2.450 13.384 -11.166 1.00 1.66 N ATOM 0 H HIS A 13 -2.837 10.992 -12.950 1.00 0.43 H new ATOM 0 HA HIS A 13 -0.144 10.480 -12.083 1.00 0.39 H new ATOM 0 HB2 HIS A 13 -1.467 12.679 -12.906 1.00 0.45 H new ATOM 0 HB3 HIS A 13 -1.637 12.887 -11.174 1.00 0.45 H new ATOM 0 HD2 HIS A 13 0.961 12.476 -9.802 1.00 1.59 H new ATOM 0 HE1 HIS A 13 3.120 14.175 -13.049 1.00 1.88 H new ATOM 0 HE2 HIS A 13 3.280 13.483 -10.581 1.00 1.66 H new ATOM 203 N LEU A 14 -2.512 10.711 -9.772 1.00 0.31 N ATOM 204 CA LEU A 14 -2.817 10.472 -8.365 1.00 0.29 C ATOM 205 C LEU A 14 -2.909 8.989 -8.033 1.00 0.30 C ATOM 206 O LEU A 14 -3.042 8.650 -6.864 1.00 0.31 O ATOM 207 CB LEU A 14 -4.062 11.258 -7.909 1.00 0.42 C ATOM 208 CG LEU A 14 -5.425 10.555 -8.089 1.00 1.69 C ATOM 209 CD1 LEU A 14 -5.843 9.674 -6.904 1.00 2.58 C ATOM 210 CD2 LEU A 14 -6.516 11.615 -8.274 1.00 2.53 C ATOM 0 H LEU A 14 -3.300 11.080 -10.305 1.00 0.31 H new ATOM 0 HA LEU A 14 -1.975 10.856 -7.790 1.00 0.29 H new ATOM 0 HB2 LEU A 14 -3.942 11.505 -6.854 1.00 0.42 H new ATOM 0 HB3 LEU A 14 -4.089 12.201 -8.456 1.00 0.42 H new ATOM 0 HG LEU A 14 -5.310 9.907 -8.958 1.00 1.69 H new ATOM 0 HD11 LEU A 14 -6.811 9.218 -7.113 1.00 2.58 H new ATOM 0 HD12 LEU A 14 -5.099 8.892 -6.752 1.00 2.58 H new ATOM 0 HD13 LEU A 14 -5.916 10.285 -6.004 1.00 2.58 H new ATOM 0 HD21 LEU A 14 -7.481 11.125 -8.402 1.00 2.53 H new ATOM 0 HD22 LEU A 14 -6.550 12.260 -7.396 1.00 2.53 H new ATOM 0 HD23 LEU A 14 -6.294 12.215 -9.156 1.00 2.53 H new HETATM 222 N AIB A 15 -2.786 8.089 -9.013 1.00 0.35 N HETATM 223 CA AIB A 15 -2.612 6.662 -8.794 1.00 0.39 C HETATM 224 C AIB A 15 -1.354 6.447 -7.945 1.00 0.33 C HETATM 225 O AIB A 15 -1.291 5.520 -7.141 1.00 0.34 O HETATM 226 CB1 AIB A 15 -2.464 5.931 -10.135 1.00 0.49 C HETATM 227 CB2 AIB A 15 -3.883 6.099 -8.137 1.00 0.47 C HETATM 0 H AIB A 15 -2.806 8.345 -10.000 1.00 0.35 H new HETATM 0 HB11 AIB A 15 -2.334 4.864 -9.955 1.00 0.49 H new HETATM 0 HB12 AIB A 15 -3.358 6.092 -10.738 1.00 0.49 H new HETATM 0 HB13 AIB A 15 -1.594 6.318 -10.666 1.00 0.49 H new HETATM 0 HB21 AIB A 15 -3.762 5.029 -7.969 1.00 0.47 H new HETATM 0 HB22 AIB A 15 -4.052 6.599 -7.184 1.00 0.47 H new HETATM 0 HB23 AIB A 15 -4.737 6.269 -8.792 1.00 0.47 H new ATOM 235 N ARG A 16 -0.347 7.326 -8.058 1.00 0.31 N ATOM 236 CA ARG A 16 0.821 7.226 -7.188 1.00 0.32 C ATOM 237 C ARG A 16 0.528 7.637 -5.741 1.00 0.32 C ATOM 238 O ARG A 16 1.418 7.682 -4.902 1.00 0.58 O ATOM 239 CB ARG A 16 2.026 7.974 -7.776 1.00 0.41 C ATOM 240 CG ARG A 16 2.849 7.037 -8.664 1.00 0.59 C ATOM 241 CD ARG A 16 2.046 6.496 -9.847 1.00 0.60 C ATOM 242 NE ARG A 16 2.878 5.609 -10.667 1.00 0.90 N ATOM 243 CZ ARG A 16 2.749 5.427 -11.987 1.00 1.43 C ATOM 244 NH1 ARG A 16 1.761 6.022 -12.662 1.00 2.27 N ATOM 245 NH2 ARG A 16 3.617 4.647 -12.632 1.00 1.69 N ATOM 0 H ARG A 16 -0.321 8.095 -8.728 1.00 0.31 H new ATOM 0 HA ARG A 16 1.086 6.170 -7.143 1.00 0.32 H new ATOM 0 HB2 ARG A 16 1.683 8.830 -8.357 1.00 0.41 H new ATOM 0 HB3 ARG A 16 2.649 8.364 -6.971 1.00 0.41 H new ATOM 0 HG2 ARG A 16 3.724 7.570 -9.036 1.00 0.59 H new ATOM 0 HG3 ARG A 16 3.215 6.203 -8.065 1.00 0.59 H new ATOM 0 HD2 ARG A 16 1.173 5.954 -9.484 1.00 0.60 H new ATOM 0 HD3 ARG A 16 1.678 7.323 -10.454 1.00 0.60 H new ATOM 0 HE ARG A 16 3.615 5.088 -10.193 1.00 0.90 H new ATOM 0 HH11 ARG A 16 1.097 6.621 -12.172 1.00 2.27 H new ATOM 0 HH12 ARG A 16 1.671 5.877 -13.668 1.00 2.27 H new ATOM 0 HH21 ARG A 16 4.373 4.193 -12.120 1.00 1.69 H new ATOM 0 HH22 ARG A 16 3.525 4.504 -13.638 1.00 1.69 H new ATOM 259 N GLU A 17 -0.736 7.867 -5.429 1.00 0.23 N ATOM 260 CA GLU A 17 -1.264 8.142 -4.118 1.00 0.28 C ATOM 261 C GLU A 17 -2.217 6.991 -3.782 1.00 0.31 C ATOM 262 O GLU A 17 -1.959 6.173 -2.905 1.00 0.35 O ATOM 263 CB GLU A 17 -1.922 9.524 -4.158 1.00 0.37 C ATOM 264 CG GLU A 17 -1.362 10.494 -3.114 1.00 0.41 C ATOM 265 CD GLU A 17 -1.525 11.941 -3.577 1.00 1.57 C ATOM 266 OE1 GLU A 17 -2.692 12.360 -3.745 1.00 2.41 O ATOM 267 OE2 GLU A 17 -0.482 12.602 -3.775 1.00 2.75 O ATOM 0 H GLU A 17 -1.466 7.865 -6.141 1.00 0.23 H new ATOM 0 HA GLU A 17 -0.512 8.186 -3.330 1.00 0.28 H new ATOM 0 HB2 GLU A 17 -1.788 9.953 -5.151 1.00 0.37 H new ATOM 0 HB3 GLU A 17 -2.995 9.412 -4.001 1.00 0.37 H new ATOM 0 HG2 GLU A 17 -1.877 10.351 -2.164 1.00 0.41 H new ATOM 0 HG3 GLU A 17 -0.308 10.279 -2.940 1.00 0.41 H new ATOM 274 N VAL A 18 -3.295 6.823 -4.537 1.00 0.36 N ATOM 275 CA VAL A 18 -4.338 5.897 -4.108 1.00 0.44 C ATOM 276 C VAL A 18 -3.978 4.444 -4.410 1.00 0.44 C ATOM 277 O VAL A 18 -4.669 3.539 -3.952 1.00 0.52 O ATOM 278 CB VAL A 18 -5.697 6.293 -4.732 1.00 0.53 C ATOM 279 CG1 VAL A 18 -6.287 5.323 -5.774 1.00 0.60 C ATOM 280 CG2 VAL A 18 -6.741 6.422 -3.632 1.00 0.62 C ATOM 0 H VAL A 18 -3.469 7.298 -5.422 1.00 0.36 H new ATOM 0 HA VAL A 18 -4.425 5.971 -3.024 1.00 0.44 H new ATOM 0 HB VAL A 18 -5.476 7.223 -5.255 1.00 0.53 H new ATOM 0 HG11 VAL A 18 -7.239 5.712 -6.135 1.00 0.60 H new ATOM 0 HG12 VAL A 18 -5.595 5.222 -6.610 1.00 0.60 H new ATOM 0 HG13 VAL A 18 -6.445 4.347 -5.314 1.00 0.60 H new ATOM 0 HG21 VAL A 18 -7.699 6.701 -4.071 1.00 0.62 H new ATOM 0 HG22 VAL A 18 -6.843 5.469 -3.114 1.00 0.62 H new ATOM 0 HG23 VAL A 18 -6.429 7.189 -2.923 1.00 0.62 H new ATOM 290 N LEU A 19 -2.901 4.203 -5.158 1.00 0.38 N ATOM 291 CA LEU A 19 -2.412 2.880 -5.468 1.00 0.42 C ATOM 292 C LEU A 19 -1.026 2.688 -4.893 1.00 0.36 C ATOM 293 O LEU A 19 -0.770 1.646 -4.317 1.00 0.38 O ATOM 294 CB LEU A 19 -2.472 2.633 -6.975 1.00 0.49 C ATOM 295 CG LEU A 19 -2.428 1.138 -7.322 1.00 0.59 C ATOM 296 CD1 LEU A 19 -3.233 0.898 -8.601 1.00 0.70 C ATOM 297 CD2 LEU A 19 -1.000 0.632 -7.550 1.00 0.69 C ATOM 0 H LEU A 19 -2.338 4.947 -5.570 1.00 0.38 H new ATOM 0 HA LEU A 19 -3.053 2.132 -5.002 1.00 0.42 H new ATOM 0 HB2 LEU A 19 -3.386 3.070 -7.377 1.00 0.49 H new ATOM 0 HB3 LEU A 19 -1.637 3.141 -7.458 1.00 0.49 H new ATOM 0 HG LEU A 19 -2.849 0.595 -6.476 1.00 0.59 H new ATOM 0 HD11 LEU A 19 -3.206 -0.162 -8.854 1.00 0.70 H new ATOM 0 HD12 LEU A 19 -4.266 1.208 -8.444 1.00 0.70 H new ATOM 0 HD13 LEU A 19 -2.801 1.477 -9.417 1.00 0.70 H new ATOM 0 HD21 LEU A 19 -1.025 -0.430 -7.792 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -0.547 1.182 -8.375 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -0.411 0.784 -6.645 1.00 0.69 H new ATOM 309 N GLU A 20 -0.119 3.653 -5.012 1.00 0.31 N ATOM 310 CA GLU A 20 1.201 3.494 -4.421 1.00 0.29 C ATOM 311 C GLU A 20 1.123 3.660 -2.912 1.00 0.23 C ATOM 312 O GLU A 20 1.661 2.836 -2.182 1.00 0.26 O ATOM 313 CB GLU A 20 2.205 4.467 -5.041 1.00 0.32 C ATOM 314 CG GLU A 20 3.638 3.922 -5.054 1.00 0.46 C ATOM 315 CD GLU A 20 4.425 4.519 -6.226 1.00 1.90 C ATOM 316 OE1 GLU A 20 4.213 4.038 -7.366 1.00 3.27 O ATOM 317 OE2 GLU A 20 5.203 5.468 -5.987 1.00 2.77 O ATOM 0 H GLU A 20 -0.270 4.535 -5.502 1.00 0.31 H new ATOM 0 HA GLU A 20 1.557 2.486 -4.635 1.00 0.29 H new ATOM 0 HB2 GLU A 20 1.899 4.694 -6.062 1.00 0.32 H new ATOM 0 HB3 GLU A 20 2.184 5.405 -4.486 1.00 0.32 H new ATOM 0 HG2 GLU A 20 4.134 4.163 -4.114 1.00 0.46 H new ATOM 0 HG3 GLU A 20 3.620 2.835 -5.136 1.00 0.46 H new ATOM 324 N MET A 21 0.435 4.697 -2.427 1.00 0.22 N ATOM 325 CA MET A 21 0.301 4.899 -0.993 1.00 0.25 C ATOM 326 C MET A 21 -0.552 3.788 -0.424 1.00 0.27 C ATOM 327 O MET A 21 -0.170 3.182 0.563 1.00 0.27 O ATOM 328 CB MET A 21 -0.343 6.238 -0.623 1.00 0.32 C ATOM 329 CG MET A 21 0.365 6.874 0.574 1.00 0.50 C ATOM 330 SD MET A 21 -0.581 8.193 1.381 1.00 2.32 S ATOM 331 CE MET A 21 -1.140 9.113 -0.075 1.00 2.38 C ATOM 0 H MET A 21 -0.030 5.399 -3.003 1.00 0.22 H new ATOM 0 HA MET A 21 1.309 4.898 -0.578 1.00 0.25 H new ATOM 0 HB2 MET A 21 -0.300 6.914 -1.477 1.00 0.32 H new ATOM 0 HB3 MET A 21 -1.397 6.086 -0.389 1.00 0.32 H new ATOM 0 HG2 MET A 21 0.583 6.098 1.307 1.00 0.50 H new ATOM 0 HG3 MET A 21 1.322 7.278 0.243 1.00 0.50 H new ATOM 0 HE1 MET A 21 -1.522 10.086 0.234 1.00 2.38 H new ATOM 0 HE2 MET A 21 -0.304 9.252 -0.761 1.00 2.38 H new ATOM 0 HE3 MET A 21 -1.931 8.555 -0.576 1.00 2.38 H new ATOM 341 N ALA A 22 -1.715 3.526 -1.025 1.00 0.33 N ATOM 342 CA ALA A 22 -2.581 2.468 -0.508 1.00 0.40 C ATOM 343 C ALA A 22 -1.865 1.118 -0.525 1.00 0.36 C ATOM 344 O ALA A 22 -1.927 0.352 0.435 1.00 0.36 O ATOM 345 CB ALA A 22 -3.877 2.381 -1.308 1.00 0.50 C ATOM 0 H ALA A 22 -2.070 4.016 -1.846 1.00 0.33 H new ATOM 0 HA ALA A 22 -2.826 2.719 0.524 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.502 1.586 -0.902 1.00 0.50 H new ATOM 0 HB2 ALA A 22 -4.409 3.330 -1.243 1.00 0.50 H new ATOM 0 HB3 ALA A 22 -3.647 2.165 -2.351 1.00 0.50 H new ATOM 351 N ARG A 23 -1.190 0.787 -1.627 1.00 0.35 N ATOM 352 CA ARG A 23 -0.535 -0.505 -1.723 1.00 0.37 C ATOM 353 C ARG A 23 0.599 -0.585 -0.717 1.00 0.31 C ATOM 354 O ARG A 23 0.815 -1.650 -0.159 1.00 0.37 O ATOM 355 CB ARG A 23 -0.055 -0.807 -3.148 1.00 0.44 C ATOM 356 CG ARG A 23 0.519 -2.223 -3.223 1.00 1.27 C ATOM 357 CD ARG A 23 -0.119 -3.058 -4.336 1.00 1.69 C ATOM 358 NE ARG A 23 0.319 -4.461 -4.263 1.00 2.48 N ATOM 359 CZ ARG A 23 -0.080 -5.360 -3.349 1.00 3.94 C ATOM 360 NH1 ARG A 23 -0.965 -5.025 -2.408 1.00 5.06 N ATOM 361 NH2 ARG A 23 0.413 -6.599 -3.375 1.00 4.91 N ATOM 0 H ARG A 23 -1.087 1.386 -2.446 1.00 0.35 H new ATOM 0 HA ARG A 23 -1.267 -1.275 -1.482 1.00 0.37 H new ATOM 0 HB2 ARG A 23 -0.884 -0.705 -3.848 1.00 0.44 H new ATOM 0 HB3 ARG A 23 0.704 -0.083 -3.445 1.00 0.44 H new ATOM 0 HG2 ARG A 23 1.595 -2.167 -3.387 1.00 1.27 H new ATOM 0 HG3 ARG A 23 0.368 -2.723 -2.266 1.00 1.27 H new ATOM 0 HD2 ARG A 23 -1.205 -3.008 -4.255 1.00 1.69 H new ATOM 0 HD3 ARG A 23 0.148 -2.640 -5.307 1.00 1.69 H new ATOM 0 HE ARG A 23 0.984 -4.778 -4.968 1.00 2.48 H new ATOM 0 HH11 ARG A 23 -1.345 -4.079 -2.379 1.00 5.06 H new ATOM 0 HH12 ARG A 23 -1.262 -5.715 -1.718 1.00 5.06 H new ATOM 0 HH21 ARG A 23 1.092 -6.863 -4.089 1.00 4.91 H new ATOM 0 HH22 ARG A 23 0.111 -7.283 -2.681 1.00 4.91 H new ATOM 375 N ALA A 24 1.323 0.506 -0.492 1.00 0.25 N ATOM 376 CA ALA A 24 2.418 0.575 0.452 1.00 0.26 C ATOM 377 C ALA A 24 1.912 0.380 1.868 1.00 0.25 C ATOM 378 O ALA A 24 2.498 -0.385 2.616 1.00 0.31 O ATOM 379 CB ALA A 24 3.140 1.917 0.333 1.00 0.30 C ATOM 0 H ALA A 24 1.155 1.387 -0.977 1.00 0.25 H new ATOM 0 HA ALA A 24 3.122 -0.224 0.220 1.00 0.26 H new ATOM 0 HB1 ALA A 24 3.961 1.953 1.049 1.00 0.30 H new ATOM 0 HB2 ALA A 24 3.534 2.030 -0.677 1.00 0.30 H new ATOM 0 HB3 ALA A 24 2.440 2.726 0.542 1.00 0.30 H new ATOM 385 N GLU A 25 0.834 1.058 2.242 1.00 0.25 N ATOM 386 CA GLU A 25 0.212 0.977 3.551 1.00 0.32 C ATOM 387 C GLU A 25 -0.247 -0.452 3.796 1.00 0.31 C ATOM 388 O GLU A 25 -0.070 -0.968 4.890 1.00 0.35 O ATOM 389 CB GLU A 25 -0.924 2.002 3.638 1.00 0.40 C ATOM 390 CG GLU A 25 -1.677 1.956 4.977 1.00 0.63 C ATOM 391 CD GLU A 25 -3.109 1.440 4.812 1.00 2.20 C ATOM 392 OE1 GLU A 25 -3.268 0.384 4.162 1.00 3.73 O ATOM 393 OE2 GLU A 25 -4.024 2.124 5.321 1.00 2.81 O ATOM 0 H GLU A 25 0.353 1.703 1.615 1.00 0.25 H new ATOM 0 HA GLU A 25 0.921 1.225 4.340 1.00 0.32 H new ATOM 0 HB2 GLU A 25 -0.515 3.002 3.492 1.00 0.40 H new ATOM 0 HB3 GLU A 25 -1.629 1.824 2.826 1.00 0.40 H new ATOM 0 HG2 GLU A 25 -1.138 1.314 5.674 1.00 0.63 H new ATOM 0 HG3 GLU A 25 -1.699 2.954 5.415 1.00 0.63 H new ATOM 400 N GLN A 26 -0.742 -1.135 2.769 1.00 0.31 N ATOM 401 CA GLN A 26 -1.112 -2.528 2.890 1.00 0.39 C ATOM 402 C GLN A 26 0.128 -3.401 2.991 1.00 0.32 C ATOM 403 O GLN A 26 0.160 -4.336 3.785 1.00 0.32 O ATOM 404 CB GLN A 26 -2.026 -2.948 1.735 1.00 0.50 C ATOM 405 CG GLN A 26 -2.327 -4.455 1.766 1.00 0.68 C ATOM 406 CD GLN A 26 -3.393 -4.901 0.767 1.00 1.48 C ATOM 407 OE1 GLN A 26 -3.838 -6.040 0.799 1.00 2.64 O ATOM 408 NE2 GLN A 26 -3.797 -4.055 -0.173 1.00 2.73 N ATOM 0 H GLN A 26 -0.894 -0.738 1.842 1.00 0.31 H new ATOM 0 HA GLN A 26 -1.679 -2.665 3.811 1.00 0.39 H new ATOM 0 HB2 GLN A 26 -2.960 -2.389 1.789 1.00 0.50 H new ATOM 0 HB3 GLN A 26 -1.555 -2.691 0.786 1.00 0.50 H new ATOM 0 HG2 GLN A 26 -1.406 -5.002 1.566 1.00 0.68 H new ATOM 0 HG3 GLN A 26 -2.649 -4.729 2.771 1.00 0.68 H new ATOM 0 HE21 GLN A 26 -3.425 -3.106 -0.199 1.00 2.73 H new ATOM 0 HE22 GLN A 26 -4.479 -4.354 -0.870 1.00 2.73 H new ATOM 417 N LEU A 27 1.164 -3.128 2.201 1.00 0.29 N ATOM 418 CA LEU A 27 2.369 -3.938 2.251 1.00 0.28 C ATOM 419 C LEU A 27 3.102 -3.679 3.558 1.00 0.25 C ATOM 420 O LEU A 27 3.868 -4.525 3.987 1.00 0.30 O ATOM 421 CB LEU A 27 3.269 -3.648 1.038 1.00 0.34 C ATOM 422 CG LEU A 27 3.278 -4.821 0.038 1.00 0.48 C ATOM 423 CD1 LEU A 27 3.096 -4.319 -1.394 1.00 0.94 C ATOM 424 CD2 LEU A 27 4.591 -5.601 0.132 1.00 0.98 C ATOM 0 H LEU A 27 1.190 -2.362 1.528 1.00 0.29 H new ATOM 0 HA LEU A 27 2.095 -4.992 2.209 1.00 0.28 H new ATOM 0 HB2 LEU A 27 2.922 -2.745 0.536 1.00 0.34 H new ATOM 0 HB3 LEU A 27 4.286 -3.453 1.378 1.00 0.34 H new ATOM 0 HG LEU A 27 2.447 -5.478 0.295 1.00 0.48 H new ATOM 0 HD11 LEU A 27 3.106 -5.166 -2.080 1.00 0.94 H new ATOM 0 HD12 LEU A 27 2.144 -3.795 -1.478 1.00 0.94 H new ATOM 0 HD13 LEU A 27 3.908 -3.638 -1.647 1.00 0.94 H new ATOM 0 HD21 LEU A 27 4.577 -6.425 -0.582 1.00 0.98 H new ATOM 0 HD22 LEU A 27 5.425 -4.938 -0.096 1.00 0.98 H new ATOM 0 HD23 LEU A 27 4.707 -5.997 1.141 1.00 0.98 H new ATOM 436 N ALA A 28 2.878 -2.533 4.196 1.00 0.24 N ATOM 437 CA ALA A 28 3.588 -2.121 5.389 1.00 0.28 C ATOM 438 C ALA A 28 2.891 -2.730 6.591 1.00 0.27 C ATOM 439 O ALA A 28 3.522 -3.368 7.428 1.00 0.29 O ATOM 440 CB ALA A 28 3.623 -0.593 5.483 1.00 0.35 C ATOM 0 H ALA A 28 2.182 -1.855 3.886 1.00 0.24 H new ATOM 0 HA ALA A 28 4.621 -2.468 5.356 1.00 0.28 H new ATOM 0 HB1 ALA A 28 4.159 -0.296 6.384 1.00 0.35 H new ATOM 0 HB2 ALA A 28 4.130 -0.186 4.608 1.00 0.35 H new ATOM 0 HB3 ALA A 28 2.604 -0.208 5.524 1.00 0.35 H new ATOM 446 N GLN A 29 1.569 -2.584 6.652 1.00 0.29 N ATOM 447 CA GLN A 29 0.751 -3.197 7.676 1.00 0.35 C ATOM 448 C GLN A 29 0.939 -4.707 7.612 1.00 0.30 C ATOM 449 O GLN A 29 1.062 -5.357 8.640 1.00 0.32 O ATOM 450 CB GLN A 29 -0.724 -2.827 7.487 1.00 0.44 C ATOM 451 CG GLN A 29 -1.550 -3.248 8.714 1.00 0.63 C ATOM 452 CD GLN A 29 -3.042 -3.352 8.412 1.00 1.49 C ATOM 453 OE1 GLN A 29 -3.563 -2.705 7.517 1.00 2.76 O ATOM 454 NE2 GLN A 29 -3.761 -4.186 9.154 1.00 2.10 N ATOM 0 H GLN A 29 1.038 -2.029 5.981 1.00 0.29 H new ATOM 0 HA GLN A 29 1.058 -2.831 8.656 1.00 0.35 H new ATOM 0 HB2 GLN A 29 -0.818 -1.752 7.330 1.00 0.44 H new ATOM 0 HB3 GLN A 29 -1.115 -3.315 6.594 1.00 0.44 H new ATOM 0 HG2 GLN A 29 -1.189 -4.210 9.077 1.00 0.63 H new ATOM 0 HG3 GLN A 29 -1.395 -2.526 9.516 1.00 0.63 H new ATOM 0 HE21 GLN A 29 -3.314 -4.721 9.899 1.00 2.10 H new ATOM 0 HE22 GLN A 29 -4.760 -4.292 8.979 1.00 2.10 H new ATOM 463 N GLN A 30 0.974 -5.281 6.412 1.00 0.28 N ATOM 464 CA GLN A 30 1.000 -6.720 6.232 1.00 0.31 C ATOM 465 C GLN A 30 2.428 -7.230 6.105 1.00 0.25 C ATOM 466 O GLN A 30 2.644 -8.431 6.036 1.00 0.43 O ATOM 467 CB GLN A 30 0.148 -7.101 5.024 1.00 0.49 C ATOM 468 CG GLN A 30 -0.300 -8.572 5.090 1.00 0.60 C ATOM 469 CD GLN A 30 -1.793 -8.736 4.809 1.00 1.77 C ATOM 470 OE1 GLN A 30 -2.624 -8.061 5.402 1.00 3.11 O ATOM 471 NE2 GLN A 30 -2.170 -9.653 3.927 1.00 2.25 N ATOM 0 H GLN A 30 0.985 -4.755 5.538 1.00 0.28 H new ATOM 0 HA GLN A 30 0.574 -7.199 7.114 1.00 0.31 H new ATOM 0 HB2 GLN A 30 -0.728 -6.455 4.977 1.00 0.49 H new ATOM 0 HB3 GLN A 30 0.717 -6.934 4.109 1.00 0.49 H new ATOM 0 HG2 GLN A 30 0.270 -9.156 4.367 1.00 0.60 H new ATOM 0 HG3 GLN A 30 -0.072 -8.975 6.077 1.00 0.60 H new ATOM 0 HE21 GLN A 30 -1.469 -10.210 3.439 1.00 2.25 H new ATOM 0 HE22 GLN A 30 -3.161 -9.801 3.737 1.00 2.25 H new ATOM 480 N ALA A 31 3.408 -6.334 6.124 1.00 0.18 N ATOM 481 CA ALA A 31 4.797 -6.680 6.329 1.00 0.24 C ATOM 482 C ALA A 31 5.015 -6.842 7.818 1.00 0.24 C ATOM 483 O ALA A 31 5.467 -7.886 8.250 1.00 0.35 O ATOM 484 CB ALA A 31 5.736 -5.597 5.798 1.00 0.30 C ATOM 0 H ALA A 31 3.251 -5.334 5.995 1.00 0.18 H new ATOM 0 HA ALA A 31 5.018 -7.600 5.788 1.00 0.24 H new ATOM 0 HB1 ALA A 31 6.770 -5.895 5.971 1.00 0.30 H new ATOM 0 HB2 ALA A 31 5.571 -5.464 4.729 1.00 0.30 H new ATOM 0 HB3 ALA A 31 5.538 -4.658 6.315 1.00 0.30 H new ATOM 490 N HIS A 32 4.723 -5.807 8.601 1.00 0.23 N ATOM 491 CA HIS A 32 5.093 -5.712 9.993 1.00 0.31 C ATOM 492 C HIS A 32 4.156 -6.560 10.819 1.00 0.28 C ATOM 493 O HIS A 32 4.613 -7.231 11.727 1.00 0.31 O ATOM 494 CB HIS A 32 5.067 -4.261 10.489 1.00 0.42 C ATOM 495 CG HIS A 32 6.290 -3.944 11.313 1.00 0.58 C ATOM 496 ND1 HIS A 32 7.073 -2.817 11.203 1.00 1.09 N ATOM 497 CD2 HIS A 32 6.880 -4.772 12.231 1.00 1.03 C ATOM 498 CE1 HIS A 32 8.119 -2.973 12.033 1.00 1.05 C ATOM 499 NE2 HIS A 32 8.058 -4.159 12.667 1.00 0.96 N ATOM 0 H HIS A 32 4.208 -4.993 8.266 1.00 0.23 H new ATOM 0 HA HIS A 32 6.115 -6.076 10.100 1.00 0.31 H new ATOM 0 HB2 HIS A 32 5.014 -3.584 9.637 1.00 0.42 H new ATOM 0 HB3 HIS A 32 4.170 -4.094 11.085 1.00 0.42 H new ATOM 0 HD1 HIS A 32 6.893 -2.012 10.603 1.00 1.09 H new ATOM 0 HD2 HIS A 32 6.502 -5.729 12.560 1.00 1.03 H new ATOM 0 HE1 HIS A 32 8.904 -2.244 12.173 1.00 1.05 H new ATOM 507 N SER A 33 2.861 -6.535 10.513 1.00 0.28 N ATOM 508 CA SER A 33 1.906 -7.427 11.157 1.00 0.33 C ATOM 509 C SER A 33 2.286 -8.866 10.842 1.00 0.26 C ATOM 510 O SER A 33 2.441 -9.681 11.750 1.00 0.27 O ATOM 511 CB SER A 33 0.462 -7.108 10.744 1.00 0.45 C ATOM 512 OG SER A 33 -0.462 -7.780 11.575 1.00 0.62 O ATOM 0 H SER A 33 2.451 -5.906 9.823 1.00 0.28 H new ATOM 0 HA SER A 33 1.947 -7.279 12.236 1.00 0.33 H new ATOM 0 HB2 SER A 33 0.293 -6.033 10.801 1.00 0.45 H new ATOM 0 HB3 SER A 33 0.303 -7.401 9.706 1.00 0.45 H new ATOM 0 HG SER A 33 -1.375 -7.560 11.294 1.00 0.62 H new ATOM 518 N ASN A 34 2.467 -9.185 9.558 1.00 0.24 N ATOM 519 CA ASN A 34 2.795 -10.559 9.188 1.00 0.28 C ATOM 520 C ASN A 34 4.125 -10.986 9.790 1.00 0.26 C ATOM 521 O ASN A 34 4.285 -12.132 10.168 1.00 0.35 O ATOM 522 CB ASN A 34 2.856 -10.757 7.676 1.00 0.39 C ATOM 523 CG ASN A 34 3.082 -12.225 7.345 1.00 0.73 C ATOM 524 OD1 ASN A 34 2.191 -13.044 7.521 1.00 1.11 O ATOM 525 ND2 ASN A 34 4.268 -12.585 6.873 1.00 1.46 N ATOM 0 H ASN A 34 2.394 -8.530 8.779 1.00 0.24 H new ATOM 0 HA ASN A 34 1.991 -11.178 9.586 1.00 0.28 H new ATOM 0 HB2 ASN A 34 1.928 -10.413 7.219 1.00 0.39 H new ATOM 0 HB3 ASN A 34 3.661 -10.154 7.255 1.00 0.39 H new ATOM 0 HD21 ASN A 34 4.452 -13.563 6.649 1.00 1.46 H new ATOM 0 HD22 ASN A 34 4.996 -11.884 6.734 1.00 1.46 H new ATOM 532 N ARG A 35 5.088 -10.076 9.868 1.00 0.24 N ATOM 533 CA ARG A 35 6.414 -10.281 10.395 1.00 0.34 C ATOM 534 C ARG A 35 6.334 -10.421 11.887 1.00 0.34 C ATOM 535 O ARG A 35 7.135 -11.144 12.425 1.00 0.43 O ATOM 536 CB ARG A 35 7.352 -9.130 9.991 1.00 0.47 C ATOM 537 CG ARG A 35 8.718 -9.130 10.690 1.00 1.43 C ATOM 538 CD ARG A 35 8.704 -8.214 11.923 1.00 2.68 C ATOM 539 NE ARG A 35 9.973 -8.293 12.651 1.00 3.32 N ATOM 540 CZ ARG A 35 10.769 -7.294 13.045 1.00 3.93 C ATOM 541 NH1 ARG A 35 10.446 -6.014 12.838 1.00 4.28 N ATOM 542 NH2 ARG A 35 11.913 -7.599 13.652 1.00 4.80 N ATOM 0 H ARG A 35 4.946 -9.120 9.543 1.00 0.24 H new ATOM 0 HA ARG A 35 6.831 -11.196 9.975 1.00 0.34 H new ATOM 0 HB2 ARG A 35 7.512 -9.173 8.914 1.00 0.47 H new ATOM 0 HB3 ARG A 35 6.853 -8.184 10.201 1.00 0.47 H new ATOM 0 HG2 ARG A 35 8.977 -10.145 10.990 1.00 1.43 H new ATOM 0 HG3 ARG A 35 9.487 -8.797 9.993 1.00 1.43 H new ATOM 0 HD2 ARG A 35 8.522 -7.185 11.614 1.00 2.68 H new ATOM 0 HD3 ARG A 35 7.884 -8.499 12.582 1.00 2.68 H new ATOM 0 HE ARG A 35 10.290 -9.233 12.888 1.00 3.32 H new ATOM 0 HH11 ARG A 35 9.572 -5.778 12.368 1.00 4.28 H new ATOM 0 HH12 ARG A 35 11.073 -5.273 13.150 1.00 4.28 H new ATOM 0 HH21 ARG A 35 12.164 -8.576 13.806 1.00 4.80 H new ATOM 0 HH22 ARG A 35 12.539 -6.856 13.963 1.00 4.80 H new ATOM 556 N LYS A 36 5.436 -9.742 12.590 1.00 0.32 N ATOM 557 CA LYS A 36 5.389 -9.882 14.038 1.00 0.42 C ATOM 558 C LYS A 36 4.819 -11.252 14.387 1.00 0.32 C ATOM 559 O LYS A 36 5.327 -11.963 15.245 1.00 0.39 O ATOM 560 CB LYS A 36 4.619 -8.741 14.691 1.00 0.56 C ATOM 561 CG LYS A 36 5.310 -8.307 15.988 1.00 0.76 C ATOM 562 CD LYS A 36 4.554 -7.157 16.659 1.00 1.32 C ATOM 563 CE LYS A 36 5.463 -6.510 17.710 1.00 2.00 C ATOM 564 NZ LYS A 36 4.764 -5.459 18.480 1.00 2.62 N ATOM 0 H LYS A 36 4.746 -9.104 12.193 1.00 0.32 H new ATOM 0 HA LYS A 36 6.400 -9.818 14.441 1.00 0.42 H new ATOM 0 HB2 LYS A 36 4.555 -7.897 14.005 1.00 0.56 H new ATOM 0 HB3 LYS A 36 3.598 -9.057 14.903 1.00 0.56 H new ATOM 0 HG2 LYS A 36 5.371 -9.154 16.672 1.00 0.76 H new ATOM 0 HG3 LYS A 36 6.333 -7.997 15.772 1.00 0.76 H new ATOM 0 HD2 LYS A 36 4.253 -6.419 15.915 1.00 1.32 H new ATOM 0 HD3 LYS A 36 3.642 -7.528 17.127 1.00 1.32 H new ATOM 0 HE2 LYS A 36 5.829 -7.276 18.393 1.00 2.00 H new ATOM 0 HE3 LYS A 36 6.335 -6.079 17.218 1.00 2.00 H new ATOM 0 HZ1 LYS A 36 5.416 -5.049 19.179 1.00 2.62 H new ATOM 0 HZ2 LYS A 36 4.437 -4.714 17.833 1.00 2.62 H new ATOM 0 HZ3 LYS A 36 3.947 -5.874 18.971 1.00 2.62 H new ATOM 578 N LEU A 37 3.747 -11.619 13.690 1.00 0.25 N ATOM 579 CA LEU A 37 3.046 -12.872 13.849 1.00 0.27 C ATOM 580 C LEU A 37 3.956 -14.034 13.450 1.00 0.22 C ATOM 581 O LEU A 37 4.084 -15.025 14.160 1.00 0.29 O ATOM 582 CB LEU A 37 1.780 -12.752 12.989 1.00 0.44 C ATOM 583 CG LEU A 37 0.977 -14.042 12.866 1.00 1.69 C ATOM 584 CD1 LEU A 37 0.542 -14.575 14.234 1.00 2.68 C ATOM 585 CD2 LEU A 37 -0.264 -13.772 12.011 1.00 2.34 C ATOM 0 H LEU A 37 3.334 -11.022 12.973 1.00 0.25 H new ATOM 0 HA LEU A 37 2.762 -13.078 14.881 1.00 0.27 H new ATOM 0 HB2 LEU A 37 1.139 -11.979 13.413 1.00 0.44 H new ATOM 0 HB3 LEU A 37 2.064 -12.419 11.991 1.00 0.44 H new ATOM 0 HG LEU A 37 1.612 -14.796 12.401 1.00 1.69 H new ATOM 0 HD11 LEU A 37 -0.027 -15.495 14.102 1.00 2.68 H new ATOM 0 HD12 LEU A 37 1.423 -14.778 14.842 1.00 2.68 H new ATOM 0 HD13 LEU A 37 -0.080 -13.832 14.733 1.00 2.68 H new ATOM 0 HD21 LEU A 37 -0.847 -14.688 11.916 1.00 2.34 H new ATOM 0 HD22 LEU A 37 -0.873 -13.003 12.486 1.00 2.34 H new ATOM 0 HD23 LEU A 37 0.043 -13.433 11.022 1.00 2.34 H new ATOM 597 N MET A 38 4.616 -13.898 12.309 1.00 0.22 N ATOM 598 CA MET A 38 5.515 -14.900 11.766 1.00 0.33 C ATOM 599 C MET A 38 6.745 -15.004 12.650 1.00 0.38 C ATOM 600 O MET A 38 7.224 -16.098 12.928 1.00 0.47 O ATOM 601 CB MET A 38 5.872 -14.559 10.322 1.00 0.42 C ATOM 602 CG MET A 38 6.785 -15.611 9.690 1.00 0.61 C ATOM 603 SD MET A 38 8.556 -15.285 9.900 1.00 2.02 S ATOM 604 CE MET A 38 9.206 -16.877 9.336 1.00 2.34 C ATOM 0 H MET A 38 4.538 -13.067 11.723 1.00 0.22 H new ATOM 0 HA MET A 38 5.026 -15.874 11.754 1.00 0.33 H new ATOM 0 HB2 MET A 38 4.958 -14.473 9.734 1.00 0.42 H new ATOM 0 HB3 MET A 38 6.364 -13.587 10.291 1.00 0.42 H new ATOM 0 HG2 MET A 38 6.553 -16.584 10.123 1.00 0.61 H new ATOM 0 HG3 MET A 38 6.563 -15.675 8.625 1.00 0.61 H new ATOM 0 HE1 MET A 38 10.294 -16.867 9.394 1.00 2.34 H new ATOM 0 HE2 MET A 38 8.816 -17.674 9.969 1.00 2.34 H new ATOM 0 HE3 MET A 38 8.899 -17.050 8.305 1.00 2.34 H new ATOM 614 N GLU A 39 7.225 -13.857 13.129 1.00 0.38 N ATOM 615 CA GLU A 39 8.368 -13.820 14.041 1.00 0.49 C ATOM 616 C GLU A 39 8.044 -14.553 15.344 1.00 0.47 C ATOM 617 O GLU A 39 8.960 -14.980 16.042 1.00 0.58 O ATOM 618 CB GLU A 39 8.810 -12.366 14.245 1.00 0.63 C ATOM 619 CG GLU A 39 10.006 -12.077 15.153 1.00 0.94 C ATOM 620 CD GLU A 39 10.395 -10.600 14.990 1.00 2.04 C ATOM 621 OE1 GLU A 39 9.719 -9.733 15.583 1.00 2.58 O ATOM 622 OE2 GLU A 39 11.314 -10.307 14.187 1.00 3.23 O ATOM 0 H GLU A 39 6.840 -12.940 12.901 1.00 0.38 H new ATOM 0 HA GLU A 39 9.214 -14.353 13.607 1.00 0.49 H new ATOM 0 HB2 GLU A 39 9.033 -11.949 13.263 1.00 0.63 H new ATOM 0 HB3 GLU A 39 7.956 -11.814 14.639 1.00 0.63 H new ATOM 0 HG2 GLU A 39 9.753 -12.290 16.192 1.00 0.94 H new ATOM 0 HG3 GLU A 39 10.845 -12.721 14.891 1.00 0.94 H new ATOM 629 N ILE A 40 6.758 -14.756 15.665 1.00 0.42 N ATOM 630 CA ILE A 40 6.404 -15.593 16.805 1.00 0.49 C ATOM 631 C ILE A 40 6.554 -17.067 16.443 1.00 0.52 C ATOM 632 O ILE A 40 7.161 -17.835 17.187 1.00 0.65 O ATOM 633 CB ILE A 40 5.007 -15.248 17.367 1.00 0.55 C ATOM 634 CG1 ILE A 40 5.135 -14.968 18.876 1.00 0.73 C ATOM 635 CG2 ILE A 40 3.890 -16.288 17.147 1.00 0.61 C ATOM 636 CD1 ILE A 40 5.717 -16.136 19.687 1.00 0.83 C ATOM 0 H ILE A 40 5.966 -14.359 15.160 1.00 0.42 H new ATOM 0 HA ILE A 40 7.101 -15.384 17.616 1.00 0.49 H new ATOM 0 HB ILE A 40 4.688 -14.379 16.792 1.00 0.55 H new ATOM 0 HG12 ILE A 40 5.766 -14.091 19.019 1.00 0.73 H new ATOM 0 HG13 ILE A 40 4.151 -14.720 19.273 1.00 0.73 H new ATOM 0 HG21 ILE A 40 2.962 -15.924 17.589 1.00 0.61 H new ATOM 0 HG22 ILE A 40 3.746 -16.446 16.078 1.00 0.61 H new ATOM 0 HG23 ILE A 40 4.172 -17.230 17.618 1.00 0.61 H new ATOM 0 HD11 ILE A 40 5.773 -15.856 20.739 1.00 0.83 H new ATOM 0 HD12 ILE A 40 5.075 -17.010 19.578 1.00 0.83 H new ATOM 0 HD13 ILE A 40 6.716 -16.371 19.320 1.00 0.83 H new ATOM 648 N ILE A 41 5.981 -17.481 15.312 1.00 0.46 N ATOM 649 CA ILE A 41 5.981 -18.883 14.896 1.00 0.52 C ATOM 650 C ILE A 41 7.270 -19.196 14.120 1.00 0.64 C ATOM 651 O ILE A 41 7.253 -19.775 13.038 1.00 0.83 O ATOM 652 CB ILE A 41 4.659 -19.203 14.163 1.00 0.54 C ATOM 653 CG1 ILE A 41 4.424 -20.718 14.045 1.00 1.58 C ATOM 654 CG2 ILE A 41 4.554 -18.525 12.793 1.00 1.27 C ATOM 655 CD1 ILE A 41 3.009 -21.035 13.550 1.00 2.03 C ATOM 0 H ILE A 41 5.506 -16.856 14.661 1.00 0.46 H new ATOM 0 HA ILE A 41 6.002 -19.558 15.752 1.00 0.52 H new ATOM 0 HB ILE A 41 3.867 -18.784 14.783 1.00 0.54 H new ATOM 0 HG12 ILE A 41 5.154 -21.147 13.359 1.00 1.58 H new ATOM 0 HG13 ILE A 41 4.584 -21.188 15.015 1.00 1.58 H new ATOM 0 HG21 ILE A 41 3.604 -18.788 12.329 1.00 1.27 H new ATOM 0 HG22 ILE A 41 4.610 -17.444 12.917 1.00 1.27 H new ATOM 0 HG23 ILE A 41 5.374 -18.860 12.157 1.00 1.27 H new ATOM 0 HD11 ILE A 41 2.882 -22.115 13.480 1.00 2.03 H new ATOM 0 HD12 ILE A 41 2.279 -20.628 14.250 1.00 2.03 H new ATOM 0 HD13 ILE A 41 2.858 -20.587 12.568 1.00 2.03 H new HETATM 667 N NH2 A 42 8.419 -18.844 14.695 0.00 0.70 N TER 670 NH2 A 42