USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=5 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 85:sc= 0.902 USER MOD Single : A 13 HIS : no HD1:sc= -0.0957 X(o=-0.096,f=-0.33) USER MOD Single : A 21 MET CE :methyl 173:sc= -0.226 (180deg=-0.47) USER MOD Single : A 26 GLN : amide:sc= -0.38 K(o=-0.38,f=-4.3!) USER MOD Single : A 29 GLN : amide:sc= -0.507 K(o=-0.51,f=-2.3!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.524 X(o=-0.52,f=-0.27) 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 -22.100 12.115 -19.380 0.00 8.92 N ATOM 2 CA SER A 1 -21.206 12.076 -20.545 0.00 8.13 C ATOM 3 C SER A 1 -21.342 13.362 -21.345 0.00 6.90 C ATOM 4 O SER A 1 -22.153 13.417 -22.259 0.00 7.36 O ATOM 5 CB SER A 1 -21.543 10.851 -21.392 0.00 9.30 C ATOM 6 OG SER A 1 -21.527 9.731 -20.531 0.00 10.68 O ATOM 0 H1 SER A 1 -22.002 11.233 -18.838 0.00 8.92 H new ATOM 0 H2 SER A 1 -21.848 12.923 -18.776 0.00 8.92 H new ATOM 0 H3 SER A 1 -23.084 12.217 -19.701 0.00 8.92 H new ATOM 0 HA SER A 1 -20.169 11.997 -20.220 0.00 8.13 H new ATOM 0 HB2 SER A 1 -22.521 10.963 -21.859 0.00 9.30 H new ATOM 0 HB3 SER A 1 -20.818 10.728 -22.197 0.00 9.30 H new ATOM 0 HG SER A 1 -21.742 8.923 -21.042 0.00 10.68 H new ATOM 14 N GLU A 2 -20.581 14.393 -20.974 0.00 5.97 N ATOM 15 CA GLU A 2 -20.596 15.697 -21.632 0.00 5.47 C ATOM 16 C GLU A 2 -19.228 16.335 -21.426 0.00 4.51 C ATOM 17 O GLU A 2 -18.571 16.740 -22.380 0.00 4.36 O ATOM 18 CB GLU A 2 -21.682 16.617 -21.054 0.00 6.61 C ATOM 19 CG GLU A 2 -23.087 16.216 -21.513 0.00 7.67 C ATOM 20 CD GLU A 2 -24.094 17.333 -21.245 0.00 8.72 C ATOM 21 OE1 GLU A 2 -24.405 17.538 -20.051 0.00 9.44 O ATOM 22 OE2 GLU A 2 -24.538 17.958 -22.233 0.00 9.26 O ATOM 0 H GLU A 2 -19.926 14.342 -20.194 0.00 5.97 H new ATOM 0 HA GLU A 2 -20.817 15.560 -22.690 0.00 5.47 H new ATOM 0 HB2 GLU A 2 -21.636 16.590 -19.965 0.00 6.61 H new ATOM 0 HB3 GLU A 2 -21.483 17.645 -21.356 0.00 6.61 H new ATOM 0 HG2 GLU A 2 -23.072 15.983 -22.578 0.00 7.67 H new ATOM 0 HG3 GLU A 2 -23.398 15.310 -20.993 0.00 7.67 H new ATOM 29 N GLU A 3 -18.767 16.368 -20.175 0.00 4.47 N ATOM 30 CA GLU A 3 -17.450 16.895 -19.869 0.00 4.06 C ATOM 31 C GLU A 3 -16.400 15.844 -20.229 0.00 3.70 C ATOM 32 O GLU A 3 -16.684 14.642 -20.200 0.00 3.74 O ATOM 33 CB GLU A 3 -17.361 17.216 -18.370 0.00 4.73 C ATOM 34 CG GLU A 3 -17.965 18.592 -18.083 0.00 5.45 C ATOM 35 CD GLU A 3 -18.051 18.860 -16.579 0.00 6.52 C ATOM 36 OE1 GLU A 3 -17.014 18.677 -15.904 0.00 6.95 O ATOM 37 OE2 GLU A 3 -19.153 19.240 -16.127 0.00 7.35 O ATOM 0 H GLU A 3 -19.289 16.036 -19.364 0.00 4.47 H new ATOM 0 HA GLU A 3 -17.274 17.805 -20.442 0.00 4.06 H new ATOM 0 HB2 GLU A 3 -17.888 16.454 -17.796 0.00 4.73 H new ATOM 0 HB3 GLU A 3 -16.320 17.194 -18.048 0.00 4.73 H new ATOM 0 HG2 GLU A 3 -17.359 19.364 -18.558 0.00 5.45 H new ATOM 0 HG3 GLU A 3 -18.960 18.653 -18.523 0.00 5.45 H new ATOM 44 N PRO A 4 -15.188 16.292 -20.581 0.00 3.44 N ATOM 45 CA PRO A 4 -14.081 15.413 -20.908 0.00 3.14 C ATOM 46 C PRO A 4 -13.608 14.692 -19.646 0.00 2.71 C ATOM 47 O PRO A 4 -13.954 15.087 -18.533 0.00 2.69 O ATOM 48 CB PRO A 4 -13.003 16.337 -21.487 0.00 3.13 C ATOM 49 CG PRO A 4 -13.265 17.667 -20.785 0.00 3.19 C ATOM 50 CD PRO A 4 -14.784 17.686 -20.638 0.00 3.50 C ATOM 0 HA PRO A 4 -14.345 14.632 -21.621 0.00 3.14 H new ATOM 0 HB2 PRO A 4 -12.000 15.964 -21.280 0.00 3.13 H new ATOM 0 HB3 PRO A 4 -13.092 16.429 -22.569 0.00 3.13 H new ATOM 0 HG2 PRO A 4 -12.766 17.718 -19.818 0.00 3.19 H new ATOM 0 HG3 PRO A 4 -12.906 18.511 -21.374 0.00 3.19 H new ATOM 0 HD2 PRO A 4 -15.084 18.218 -19.735 0.00 3.50 H new ATOM 0 HD3 PRO A 4 -15.253 18.196 -21.479 0.00 3.50 H new ATOM 58 N PRO A 5 -12.793 13.641 -19.797 0.00 2.45 N ATOM 59 CA PRO A 5 -12.358 12.792 -18.696 0.00 2.09 C ATOM 60 C PRO A 5 -11.229 13.399 -17.868 0.00 1.69 C ATOM 61 O PRO A 5 -10.263 12.722 -17.543 0.00 1.59 O ATOM 62 CB PRO A 5 -11.971 11.474 -19.387 0.00 2.18 C ATOM 63 CG PRO A 5 -11.459 11.927 -20.750 0.00 2.42 C ATOM 64 CD PRO A 5 -12.409 13.072 -21.079 0.00 2.66 C ATOM 0 HA PRO A 5 -13.139 12.653 -17.949 0.00 2.09 H new ATOM 0 HB2 PRO A 5 -11.205 10.937 -18.828 0.00 2.18 H new ATOM 0 HB3 PRO A 5 -12.825 10.804 -19.481 0.00 2.18 H new ATOM 0 HG2 PRO A 5 -10.421 12.257 -20.707 0.00 2.42 H new ATOM 0 HG3 PRO A 5 -11.509 11.129 -21.491 0.00 2.42 H new ATOM 0 HD2 PRO A 5 -11.922 13.817 -21.709 0.00 2.66 H new ATOM 0 HD3 PRO A 5 -13.281 12.713 -21.626 0.00 2.66 H new ATOM 72 N ILE A 6 -11.366 14.648 -17.423 1.00 1.59 N ATOM 73 CA ILE A 6 -10.263 15.347 -16.789 1.00 1.32 C ATOM 74 C ILE A 6 -9.865 14.678 -15.482 1.00 1.09 C ATOM 75 O ILE A 6 -8.687 14.514 -15.176 1.00 0.87 O ATOM 76 CB ILE A 6 -10.609 16.849 -16.675 1.00 1.53 C ATOM 77 CG1 ILE A 6 -9.372 17.757 -16.800 1.00 1.56 C ATOM 78 CG2 ILE A 6 -11.462 17.207 -15.449 1.00 1.74 C ATOM 79 CD1 ILE A 6 -8.569 17.954 -15.511 1.00 1.65 C ATOM 0 H ILE A 6 -12.228 15.189 -17.492 1.00 1.59 H new ATOM 0 HA ILE A 6 -9.366 15.284 -17.405 1.00 1.32 H new ATOM 0 HB ILE A 6 -11.243 17.049 -17.539 1.00 1.53 H new ATOM 0 HG12 ILE A 6 -8.711 17.339 -17.560 1.00 1.56 H new ATOM 0 HG13 ILE A 6 -9.694 18.734 -17.160 1.00 1.56 H new ATOM 0 HG21 ILE A 6 -11.660 18.279 -15.444 1.00 1.74 H new ATOM 0 HG22 ILE A 6 -12.406 16.664 -15.491 1.00 1.74 H new ATOM 0 HG23 ILE A 6 -10.926 16.933 -14.540 1.00 1.74 H new ATOM 0 HD11 ILE A 6 -7.720 18.609 -15.708 1.00 1.65 H new ATOM 0 HD12 ILE A 6 -9.207 18.405 -14.750 1.00 1.65 H new ATOM 0 HD13 ILE A 6 -8.208 16.989 -15.156 1.00 1.65 H new ATOM 91 N SER A 7 -10.861 14.243 -14.719 1.00 1.30 N ATOM 92 CA SER A 7 -10.657 13.577 -13.459 1.00 1.34 C ATOM 93 C SER A 7 -10.141 12.156 -13.614 1.00 1.17 C ATOM 94 O SER A 7 -9.658 11.577 -12.648 1.00 1.30 O ATOM 95 CB SER A 7 -11.975 13.616 -12.690 1.00 1.81 C ATOM 96 OG SER A 7 -12.092 14.833 -11.984 1.00 2.15 O ATOM 0 H SER A 7 -11.844 14.350 -14.971 1.00 1.30 H new ATOM 0 HA SER A 7 -9.878 14.100 -12.905 1.00 1.34 H new ATOM 0 HB2 SER A 7 -12.811 13.506 -13.381 1.00 1.81 H new ATOM 0 HB3 SER A 7 -12.024 12.778 -11.995 1.00 1.81 H new ATOM 0 HG SER A 7 -12.942 14.848 -11.496 1.00 2.15 H new ATOM 102 N LEU A 8 -10.210 11.590 -14.812 1.00 1.11 N ATOM 103 CA LEU A 8 -9.646 10.282 -15.082 1.00 1.10 C ATOM 104 C LEU A 8 -8.179 10.455 -15.472 1.00 0.89 C ATOM 105 O LEU A 8 -7.304 9.802 -14.914 1.00 0.88 O ATOM 106 CB LEU A 8 -10.453 9.619 -16.203 1.00 1.43 C ATOM 107 CG LEU A 8 -10.074 8.155 -16.460 1.00 1.45 C ATOM 108 CD1 LEU A 8 -10.798 7.223 -15.485 1.00 1.85 C ATOM 109 CD2 LEU A 8 -10.475 7.788 -17.891 1.00 2.50 C ATOM 0 H LEU A 8 -10.657 12.026 -15.618 1.00 1.11 H new ATOM 0 HA LEU A 8 -9.695 9.641 -14.202 1.00 1.10 H new ATOM 0 HB2 LEU A 8 -11.513 9.671 -15.954 1.00 1.43 H new ATOM 0 HB3 LEU A 8 -10.313 10.187 -17.123 1.00 1.43 H new ATOM 0 HG LEU A 8 -9.000 8.039 -16.317 1.00 1.45 H new ATOM 0 HD11 LEU A 8 -10.512 6.191 -15.688 1.00 1.85 H new ATOM 0 HD12 LEU A 8 -10.523 7.481 -14.462 1.00 1.85 H new ATOM 0 HD13 LEU A 8 -11.875 7.332 -15.609 1.00 1.85 H new ATOM 0 HD21 LEU A 8 -10.211 6.749 -18.088 1.00 2.50 H new ATOM 0 HD22 LEU A 8 -11.550 7.919 -18.012 1.00 2.50 H new ATOM 0 HD23 LEU A 8 -9.949 8.435 -18.593 1.00 2.50 H new ATOM 121 N ASP A 9 -7.902 11.368 -16.404 1.00 0.90 N ATOM 122 CA ASP A 9 -6.552 11.665 -16.869 1.00 0.97 C ATOM 123 C ASP A 9 -5.668 12.036 -15.684 1.00 0.71 C ATOM 124 O ASP A 9 -4.578 11.487 -15.515 1.00 0.86 O ATOM 125 CB ASP A 9 -6.582 12.792 -17.910 1.00 1.18 C ATOM 126 CG ASP A 9 -6.830 12.239 -19.311 1.00 2.41 C ATOM 127 OD1 ASP A 9 -5.899 11.582 -19.826 1.00 2.95 O ATOM 128 OD2 ASP A 9 -7.939 12.469 -19.841 1.00 3.80 O ATOM 0 H ASP A 9 -8.621 11.928 -16.862 1.00 0.90 H new ATOM 0 HA ASP A 9 -6.134 10.779 -17.347 1.00 0.97 H new ATOM 0 HB2 ASP A 9 -7.364 13.507 -17.654 1.00 1.18 H new ATOM 0 HB3 ASP A 9 -5.636 13.334 -17.892 1.00 1.18 H new ATOM 133 N LEU A 10 -6.142 12.943 -14.826 1.00 0.48 N ATOM 134 CA LEU A 10 -5.378 13.341 -13.648 1.00 0.58 C ATOM 135 C LEU A 10 -5.181 12.167 -12.690 1.00 0.64 C ATOM 136 O LEU A 10 -4.146 12.101 -12.025 1.00 0.98 O ATOM 137 CB LEU A 10 -6.015 14.544 -12.943 1.00 0.71 C ATOM 138 CG LEU A 10 -5.360 15.888 -13.308 1.00 1.43 C ATOM 139 CD1 LEU A 10 -3.951 16.004 -12.717 1.00 2.75 C ATOM 140 CD2 LEU A 10 -5.299 16.119 -14.822 1.00 3.34 C ATOM 0 H LEU A 10 -7.043 13.410 -14.926 1.00 0.48 H new ATOM 0 HA LEU A 10 -4.391 13.653 -13.989 1.00 0.58 H new ATOM 0 HB2 LEU A 10 -7.074 14.585 -13.197 1.00 0.71 H new ATOM 0 HB3 LEU A 10 -5.951 14.399 -11.865 1.00 0.71 H new ATOM 0 HG LEU A 10 -5.996 16.659 -12.873 1.00 1.43 H new ATOM 0 HD11 LEU A 10 -3.518 16.965 -12.994 1.00 2.75 H new ATOM 0 HD12 LEU A 10 -4.005 15.930 -11.631 1.00 2.75 H new ATOM 0 HD13 LEU A 10 -3.326 15.199 -13.105 1.00 2.75 H new ATOM 0 HD21 LEU A 10 -4.828 17.081 -15.025 1.00 3.34 H new ATOM 0 HD22 LEU A 10 -4.716 15.324 -15.288 1.00 3.34 H new ATOM 0 HD23 LEU A 10 -6.309 16.116 -15.231 1.00 3.34 H new ATOM 152 N THR A 11 -6.122 11.217 -12.623 1.00 0.48 N ATOM 153 CA THR A 11 -5.914 10.018 -11.821 1.00 0.61 C ATOM 154 C THR A 11 -4.645 9.283 -12.261 1.00 0.61 C ATOM 155 O THR A 11 -3.988 8.672 -11.429 1.00 0.73 O ATOM 156 CB THR A 11 -7.162 9.121 -11.783 1.00 0.73 C ATOM 157 OG1 THR A 11 -8.157 9.770 -11.028 1.00 0.83 O ATOM 158 CG2 THR A 11 -6.928 7.778 -11.090 1.00 0.95 C ATOM 0 H THR A 11 -7.019 11.258 -13.108 1.00 0.48 H new ATOM 0 HA THR A 11 -5.754 10.324 -10.787 1.00 0.61 H new ATOM 0 HB THR A 11 -7.440 8.942 -12.822 1.00 0.73 H new ATOM 0 HG1 THR A 11 -8.656 10.385 -11.605 1.00 0.83 H new ATOM 0 HG21 THR A 11 -7.851 7.198 -11.100 1.00 0.95 H new ATOM 0 HG22 THR A 11 -6.148 7.228 -11.616 1.00 0.95 H new ATOM 0 HG23 THR A 11 -6.619 7.950 -10.059 1.00 0.95 H new HETATM 166 N DPN A 12 -4.244 9.371 -13.530 1.00 0.56 N HETATM 167 CA DPN A 12 -2.966 8.854 -14.018 1.00 0.66 C HETATM 168 C DPN A 12 -1.788 9.271 -13.125 1.00 0.62 C HETATM 169 O DPN A 12 -0.903 8.467 -12.823 1.00 0.80 O HETATM 170 CB DPN A 12 -3.044 7.327 -14.177 1.00 0.88 C HETATM 171 CG DPN A 12 -4.376 6.809 -14.681 1.00 0.57 C HETATM 172 CD1 DPN A 12 -4.901 7.278 -15.899 1.00 1.87 C HETATM 173 CD2 DPN A 12 -5.114 5.895 -13.905 1.00 1.64 C HETATM 174 CE1 DPN A 12 -6.160 6.834 -16.338 1.00 1.98 C HETATM 175 CE2 DPN A 12 -6.372 5.452 -14.345 1.00 1.99 C HETATM 176 CZ DPN A 12 -6.895 5.921 -15.562 1.00 1.42 C HETATM 0 HZ DPN A 12 -7.871 5.577 -15.904 1.00 1.42 H new HETATM 0 HE2 DPN A 12 -6.942 4.745 -13.743 1.00 1.99 H new HETATM 0 HE1 DPN A 12 -6.567 7.198 -17.281 1.00 1.98 H new HETATM 0 HD2 DPN A 12 -4.708 5.531 -12.961 1.00 1.64 H new HETATM 0 HD1 DPN A 12 -4.332 7.985 -16.502 1.00 1.87 H new HETATM 0 HB3 DPN A 12 -2.261 7.007 -14.865 1.00 0.88 H new HETATM 0 HB2 DPN A 12 -2.831 6.864 -13.214 1.00 0.88 H new HETATM 0 HA DPN A 12 -2.776 9.298 -14.995 1.00 0.66 H new HETATM 0 H2 DPN A 12 -5.105 9.164 -14.036 1.00 0.56 H new ATOM 186 N HIS A 13 -1.752 10.536 -12.701 1.00 0.45 N ATOM 187 CA HIS A 13 -0.721 11.006 -11.785 1.00 0.41 C ATOM 188 C HIS A 13 -1.047 10.578 -10.356 1.00 0.34 C ATOM 189 O HIS A 13 -0.193 10.041 -9.654 1.00 0.33 O ATOM 190 CB HIS A 13 -0.528 12.527 -11.913 1.00 0.46 C ATOM 191 CG HIS A 13 0.901 12.908 -12.214 1.00 1.01 C ATOM 192 ND1 HIS A 13 1.715 12.316 -13.157 1.00 2.31 N ATOM 193 CD2 HIS A 13 1.622 13.905 -11.612 1.00 1.65 C ATOM 194 CE1 HIS A 13 2.905 12.942 -13.112 1.00 2.46 C ATOM 195 NE2 HIS A 13 2.895 13.917 -12.190 1.00 1.94 N ATOM 0 H HIS A 13 -2.426 11.249 -12.979 1.00 0.45 H new ATOM 0 HA HIS A 13 0.230 10.545 -12.053 1.00 0.41 H new ATOM 0 HB2 HIS A 13 -1.175 12.906 -12.704 1.00 0.46 H new ATOM 0 HB3 HIS A 13 -0.841 13.008 -10.986 1.00 0.46 H new ATOM 0 HD2 HIS A 13 1.270 14.563 -10.831 1.00 1.65 H new ATOM 0 HE1 HIS A 13 3.753 12.694 -13.733 1.00 2.46 H new ATOM 0 HE2 HIS A 13 3.665 14.544 -11.957 1.00 1.94 H new ATOM 203 N LEU A 14 -2.294 10.777 -9.928 1.00 0.34 N ATOM 204 CA LEU A 14 -2.737 10.511 -8.565 1.00 0.33 C ATOM 205 C LEU A 14 -2.794 9.014 -8.259 1.00 0.35 C ATOM 206 O LEU A 14 -3.057 8.635 -7.123 1.00 0.34 O ATOM 207 CB LEU A 14 -4.110 11.147 -8.303 1.00 0.48 C ATOM 208 CG LEU A 14 -4.173 12.654 -8.601 1.00 1.90 C ATOM 209 CD1 LEU A 14 -5.617 13.137 -8.457 1.00 2.87 C ATOM 210 CD2 LEU A 14 -3.264 13.449 -7.663 1.00 2.89 C ATOM 0 H LEU A 14 -3.035 11.134 -10.531 1.00 0.34 H new ATOM 0 HA LEU A 14 -1.999 10.961 -7.901 1.00 0.33 H new ATOM 0 HB2 LEU A 14 -4.857 10.636 -8.911 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -4.381 10.982 -7.260 1.00 0.48 H new ATOM 0 HG LEU A 14 -3.824 12.817 -9.621 1.00 1.90 H new ATOM 0 HD11 LEU A 14 -5.666 14.205 -8.668 1.00 2.87 H new ATOM 0 HD12 LEU A 14 -6.252 12.599 -9.160 1.00 2.87 H new ATOM 0 HD13 LEU A 14 -5.963 12.951 -7.440 1.00 2.87 H new ATOM 0 HD21 LEU A 14 -3.333 14.510 -7.902 1.00 2.89 H new ATOM 0 HD22 LEU A 14 -3.576 13.288 -6.631 1.00 2.89 H new ATOM 0 HD23 LEU A 14 -2.233 13.116 -7.786 1.00 2.89 H new HETATM 222 N AIB A 15 -2.521 8.153 -9.240 1.00 0.43 N HETATM 223 CA AIB A 15 -2.323 6.725 -9.084 1.00 0.51 C HETATM 224 C AIB A 15 -1.127 6.501 -8.158 1.00 0.42 C HETATM 225 O AIB A 15 -1.100 5.554 -7.378 1.00 0.42 O HETATM 226 CB1 AIB A 15 -2.036 6.104 -10.455 1.00 0.67 C HETATM 227 CB2 AIB A 15 -3.621 6.082 -8.570 1.00 0.60 C HETATM 0 H AIB A 15 -2.429 8.455 -10.210 1.00 0.43 H new HETATM 0 HB11 AIB A 15 -1.886 5.030 -10.344 1.00 0.67 H new HETATM 0 HB12 AIB A 15 -2.880 6.286 -11.121 1.00 0.67 H new HETATM 0 HB13 AIB A 15 -1.137 6.554 -10.877 1.00 0.67 H new HETATM 0 HB21 AIB A 15 -3.473 5.008 -8.452 1.00 0.60 H new HETATM 0 HB22 AIB A 15 -3.887 6.519 -7.608 1.00 0.60 H new HETATM 0 HB23 AIB A 15 -4.424 6.262 -9.285 1.00 0.60 H new ATOM 235 N ARG A 16 -0.129 7.393 -8.183 1.00 0.38 N ATOM 236 CA ARG A 16 0.968 7.285 -7.229 1.00 0.36 C ATOM 237 C ARG A 16 0.544 7.624 -5.796 1.00 0.30 C ATOM 238 O ARG A 16 1.358 7.593 -4.882 1.00 0.56 O ATOM 239 CB ARG A 16 2.191 8.094 -7.681 1.00 0.48 C ATOM 240 CG ARG A 16 3.168 7.201 -8.451 1.00 0.73 C ATOM 241 CD ARG A 16 2.526 6.599 -9.702 1.00 0.72 C ATOM 242 NE ARG A 16 3.531 5.897 -10.508 1.00 0.99 N ATOM 243 CZ ARG A 16 3.529 5.804 -11.845 1.00 1.47 C ATOM 244 NH1 ARG A 16 2.482 6.237 -12.551 1.00 2.25 N ATOM 245 NH2 ARG A 16 4.582 5.281 -12.474 1.00 1.75 N ATOM 0 H ARG A 16 -0.062 8.174 -8.835 1.00 0.38 H new ATOM 0 HA ARG A 16 1.264 6.236 -7.211 1.00 0.36 H new ATOM 0 HB2 ARG A 16 1.873 8.924 -8.312 1.00 0.48 H new ATOM 0 HB3 ARG A 16 2.690 8.526 -6.813 1.00 0.48 H new ATOM 0 HG2 ARG A 16 4.044 7.783 -8.737 1.00 0.73 H new ATOM 0 HG3 ARG A 16 3.517 6.399 -7.800 1.00 0.73 H new ATOM 0 HD2 ARG A 16 1.734 5.907 -9.415 1.00 0.72 H new ATOM 0 HD3 ARG A 16 2.062 7.387 -10.295 1.00 0.72 H new ATOM 0 HE ARG A 16 4.295 5.442 -10.009 1.00 0.99 H new ATOM 0 HH11 ARG A 16 1.677 6.642 -12.073 1.00 2.25 H new ATOM 0 HH12 ARG A 16 2.487 6.163 -13.568 1.00 2.25 H new ATOM 0 HH21 ARG A 16 5.385 4.953 -11.938 1.00 1.75 H new ATOM 0 HH22 ARG A 16 4.584 5.209 -13.491 1.00 1.75 H new ATOM 259 N GLU A 17 -0.739 7.878 -5.580 1.00 0.22 N ATOM 260 CA GLU A 17 -1.357 8.058 -4.289 1.00 0.28 C ATOM 261 C GLU A 17 -2.258 6.845 -4.060 1.00 0.35 C ATOM 262 O GLU A 17 -2.013 6.013 -3.191 1.00 0.37 O ATOM 263 CB GLU A 17 -2.086 9.404 -4.290 1.00 0.40 C ATOM 264 CG GLU A 17 -1.594 10.360 -3.198 1.00 0.44 C ATOM 265 CD GLU A 17 -1.687 11.811 -3.675 1.00 1.57 C ATOM 266 OE1 GLU A 17 -0.741 12.244 -4.369 1.00 2.74 O ATOM 267 OE2 GLU A 17 -2.713 12.455 -3.363 1.00 2.31 O ATOM 0 H GLU A 17 -1.406 7.967 -6.347 1.00 0.22 H new ATOM 0 HA GLU A 17 -0.649 8.101 -3.461 1.00 0.28 H new ATOM 0 HB2 GLU A 17 -1.958 9.878 -5.263 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -3.154 9.231 -4.158 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -2.191 10.229 -2.295 1.00 0.44 H new ATOM 0 HG3 GLU A 17 -0.563 10.122 -2.936 1.00 0.44 H new ATOM 274 N VAL A 18 -3.272 6.642 -4.894 1.00 0.44 N ATOM 275 CA VAL A 18 -4.278 5.639 -4.557 1.00 0.56 C ATOM 276 C VAL A 18 -3.800 4.221 -4.872 1.00 0.57 C ATOM 277 O VAL A 18 -4.471 3.258 -4.516 1.00 0.68 O ATOM 278 CB VAL A 18 -5.617 5.961 -5.261 1.00 0.69 C ATOM 279 CG1 VAL A 18 -6.046 5.006 -6.390 1.00 0.80 C ATOM 280 CG2 VAL A 18 -6.747 5.938 -4.239 1.00 0.85 C ATOM 0 H VAL A 18 -3.419 7.136 -5.774 1.00 0.44 H new ATOM 0 HA VAL A 18 -4.442 5.678 -3.480 1.00 0.56 H new ATOM 0 HB VAL A 18 -5.438 6.936 -5.715 1.00 0.69 H new ATOM 0 HG11 VAL A 18 -6.999 5.337 -6.804 1.00 0.80 H new ATOM 0 HG12 VAL A 18 -5.289 5.007 -7.175 1.00 0.80 H new ATOM 0 HG13 VAL A 18 -6.154 3.997 -5.992 1.00 0.80 H new ATOM 0 HG21 VAL A 18 -7.691 6.165 -4.735 1.00 0.85 H new ATOM 0 HG22 VAL A 18 -6.805 4.950 -3.783 1.00 0.85 H new ATOM 0 HG23 VAL A 18 -6.555 6.683 -3.467 1.00 0.85 H new ATOM 290 N LEU A 19 -2.642 4.079 -5.517 1.00 0.50 N ATOM 291 CA LEU A 19 -2.040 2.807 -5.845 1.00 0.56 C ATOM 292 C LEU A 19 -0.698 2.672 -5.163 1.00 0.45 C ATOM 293 O LEU A 19 -0.441 1.625 -4.602 1.00 0.46 O ATOM 294 CB LEU A 19 -1.953 2.629 -7.361 1.00 0.68 C ATOM 295 CG LEU A 19 -1.829 1.152 -7.762 1.00 0.80 C ATOM 296 CD1 LEU A 19 -2.498 0.945 -9.121 1.00 1.06 C ATOM 297 CD2 LEU A 19 -0.369 0.698 -7.869 1.00 0.84 C ATOM 0 H LEU A 19 -2.088 4.876 -5.831 1.00 0.50 H new ATOM 0 HA LEU A 19 -2.671 2.001 -5.471 1.00 0.56 H new ATOM 0 HB2 LEU A 19 -2.840 3.058 -7.828 1.00 0.68 H new ATOM 0 HB3 LEU A 19 -1.094 3.181 -7.742 1.00 0.68 H new ATOM 0 HG LEU A 19 -2.313 0.561 -6.984 1.00 0.80 H new ATOM 0 HD11 LEU A 19 -2.414 -0.102 -9.412 1.00 1.06 H new ATOM 0 HD12 LEU A 19 -3.551 1.219 -9.054 1.00 1.06 H new ATOM 0 HD13 LEU A 19 -2.007 1.570 -9.867 1.00 1.06 H new ATOM 0 HD21 LEU A 19 -0.335 -0.353 -8.155 1.00 0.84 H new ATOM 0 HD22 LEU A 19 0.144 1.296 -8.623 1.00 0.84 H new ATOM 0 HD23 LEU A 19 0.124 0.828 -6.906 1.00 0.84 H new ATOM 309 N GLU A 20 0.167 3.683 -5.173 1.00 0.38 N ATOM 310 CA GLU A 20 1.443 3.564 -4.486 1.00 0.35 C ATOM 311 C GLU A 20 1.232 3.659 -2.980 1.00 0.25 C ATOM 312 O GLU A 20 1.783 2.859 -2.234 1.00 0.30 O ATOM 313 CB GLU A 20 2.433 4.632 -4.957 1.00 0.39 C ATOM 314 CG GLU A 20 3.875 4.120 -4.974 1.00 0.54 C ATOM 315 CD GLU A 20 4.087 3.165 -6.153 1.00 2.15 C ATOM 316 OE1 GLU A 20 4.281 3.679 -7.279 1.00 3.13 O ATOM 317 OE2 GLU A 20 4.013 1.935 -5.919 1.00 3.49 O ATOM 0 H GLU A 20 0.010 4.576 -5.640 1.00 0.38 H new ATOM 0 HA GLU A 20 1.870 2.590 -4.727 1.00 0.35 H new ATOM 0 HB2 GLU A 20 2.156 4.965 -5.957 1.00 0.39 H new ATOM 0 HB3 GLU A 20 2.366 5.501 -4.302 1.00 0.39 H new ATOM 0 HG2 GLU A 20 4.565 4.960 -5.049 1.00 0.54 H new ATOM 0 HG3 GLU A 20 4.097 3.608 -4.038 1.00 0.54 H new ATOM 324 N MET A 21 0.436 4.625 -2.518 1.00 0.20 N ATOM 325 CA MET A 21 0.168 4.789 -1.096 1.00 0.25 C ATOM 326 C MET A 21 -0.693 3.636 -0.623 1.00 0.28 C ATOM 327 O MET A 21 -0.386 3.032 0.394 1.00 0.28 O ATOM 328 CB MET A 21 -0.519 6.125 -0.799 1.00 0.36 C ATOM 329 CG MET A 21 0.130 6.851 0.380 1.00 0.55 C ATOM 330 SD MET A 21 -0.210 8.633 0.439 1.00 2.05 S ATOM 331 CE MET A 21 -1.965 8.664 -0.015 1.00 2.74 C ATOM 0 H MET A 21 -0.034 5.306 -3.114 1.00 0.20 H new ATOM 0 HA MET A 21 1.117 4.791 -0.560 1.00 0.25 H new ATOM 0 HB2 MET A 21 -0.476 6.760 -1.684 1.00 0.36 H new ATOM 0 HB3 MET A 21 -1.573 5.951 -0.582 1.00 0.36 H new ATOM 0 HG2 MET A 21 -0.217 6.396 1.308 1.00 0.55 H new ATOM 0 HG3 MET A 21 1.209 6.700 0.335 1.00 0.55 H new ATOM 0 HE1 MET A 21 -2.352 9.677 0.098 1.00 2.74 H new ATOM 0 HE2 MET A 21 -2.078 8.346 -1.051 1.00 2.74 H new ATOM 0 HE3 MET A 21 -2.521 7.988 0.635 1.00 2.74 H new ATOM 341 N ALA A 22 -1.766 3.316 -1.351 1.00 0.35 N ATOM 342 CA ALA A 22 -2.585 2.170 -0.956 1.00 0.46 C ATOM 343 C ALA A 22 -1.759 0.878 -0.928 1.00 0.41 C ATOM 344 O ALA A 22 -1.834 0.108 0.029 1.00 0.43 O ATOM 345 CB ALA A 22 -3.789 2.010 -1.881 1.00 0.59 C ATOM 0 H ALA A 22 -2.079 3.813 -2.185 1.00 0.35 H new ATOM 0 HA ALA A 22 -2.949 2.363 0.053 1.00 0.46 H new ATOM 0 HB1 ALA A 22 -4.380 1.151 -1.564 1.00 0.59 H new ATOM 0 HB2 ALA A 22 -4.404 2.909 -1.837 1.00 0.59 H new ATOM 0 HB3 ALA A 22 -3.444 1.856 -2.904 1.00 0.59 H new ATOM 351 N ARG A 23 -0.970 0.622 -1.977 1.00 0.40 N ATOM 352 CA ARG A 23 -0.153 -0.582 -2.057 1.00 0.47 C ATOM 353 C ARG A 23 0.800 -0.615 -0.879 1.00 0.29 C ATOM 354 O ARG A 23 0.971 -1.664 -0.282 1.00 0.30 O ATOM 355 CB ARG A 23 0.627 -0.651 -3.383 1.00 0.70 C ATOM 356 CG ARG A 23 1.534 -1.884 -3.457 1.00 1.73 C ATOM 357 CD ARG A 23 2.703 -1.711 -4.428 1.00 2.75 C ATOM 358 NE ARG A 23 2.375 -2.091 -5.808 1.00 2.51 N ATOM 359 CZ ARG A 23 3.309 -2.386 -6.722 1.00 3.58 C ATOM 360 NH1 ARG A 23 4.599 -2.199 -6.439 1.00 4.91 N ATOM 361 NH2 ARG A 23 2.958 -2.882 -7.909 1.00 3.98 N ATOM 0 H ARG A 23 -0.884 1.240 -2.784 1.00 0.40 H new ATOM 0 HA ARG A 23 -0.810 -1.451 -2.024 1.00 0.47 H new ATOM 0 HB2 ARG A 23 -0.076 -0.669 -4.216 1.00 0.70 H new ATOM 0 HB3 ARG A 23 1.231 0.250 -3.495 1.00 0.70 H new ATOM 0 HG2 ARG A 23 1.924 -2.101 -2.463 1.00 1.73 H new ATOM 0 HG3 ARG A 23 0.941 -2.746 -3.762 1.00 1.73 H new ATOM 0 HD2 ARG A 23 3.028 -0.671 -4.413 1.00 2.75 H new ATOM 0 HD3 ARG A 23 3.544 -2.312 -4.083 1.00 2.75 H new ATOM 0 HE ARG A 23 1.394 -2.132 -6.083 1.00 2.51 H new ATOM 0 HH11 ARG A 23 4.873 -1.832 -5.528 1.00 4.91 H new ATOM 0 HH12 ARG A 23 5.311 -2.423 -7.134 1.00 4.91 H new ATOM 0 HH21 ARG A 23 1.974 -3.039 -8.125 1.00 3.98 H new ATOM 0 HH22 ARG A 23 3.674 -3.105 -8.601 1.00 3.98 H new ATOM 375 N ALA A 24 1.472 0.494 -0.596 1.00 0.24 N ATOM 376 CA ALA A 24 2.496 0.605 0.419 1.00 0.25 C ATOM 377 C ALA A 24 1.897 0.322 1.781 1.00 0.20 C ATOM 378 O ALA A 24 2.455 -0.466 2.522 1.00 0.22 O ATOM 379 CB ALA A 24 3.130 1.995 0.392 1.00 0.34 C ATOM 0 H ALA A 24 1.307 1.371 -1.090 1.00 0.24 H new ATOM 0 HA ALA A 24 3.277 -0.128 0.215 1.00 0.25 H new ATOM 0 HB1 ALA A 24 3.898 2.060 1.163 1.00 0.34 H new ATOM 0 HB2 ALA A 24 3.580 2.171 -0.585 1.00 0.34 H new ATOM 0 HB3 ALA A 24 2.364 2.748 0.579 1.00 0.34 H new ATOM 385 N GLU A 25 0.763 0.938 2.106 1.00 0.26 N ATOM 386 CA GLU A 25 0.059 0.737 3.362 1.00 0.40 C ATOM 387 C GLU A 25 -0.307 -0.735 3.509 1.00 0.37 C ATOM 388 O GLU A 25 -0.230 -1.294 4.593 1.00 0.42 O ATOM 389 CB GLU A 25 -1.182 1.636 3.404 1.00 0.61 C ATOM 390 CG GLU A 25 -1.953 1.574 4.731 1.00 0.91 C ATOM 391 CD GLU A 25 -1.199 2.249 5.881 1.00 1.72 C ATOM 392 OE1 GLU A 25 -0.072 1.796 6.182 1.00 3.16 O ATOM 393 OE2 GLU A 25 -1.758 3.218 6.439 1.00 2.50 O ATOM 0 H GLU A 25 0.301 1.605 1.487 1.00 0.26 H new ATOM 0 HA GLU A 25 0.700 1.010 4.200 1.00 0.40 H new ATOM 0 HB2 GLU A 25 -0.878 2.666 3.220 1.00 0.61 H new ATOM 0 HB3 GLU A 25 -1.852 1.351 2.593 1.00 0.61 H new ATOM 0 HG2 GLU A 25 -2.924 2.054 4.606 1.00 0.91 H new ATOM 0 HG3 GLU A 25 -2.144 0.532 4.988 1.00 0.91 H new ATOM 400 N GLN A 26 -0.674 -1.399 2.418 1.00 0.39 N ATOM 401 CA GLN A 26 -0.940 -2.821 2.433 1.00 0.47 C ATOM 402 C GLN A 26 0.343 -3.610 2.642 1.00 0.38 C ATOM 403 O GLN A 26 0.362 -4.554 3.423 1.00 0.42 O ATOM 404 CB GLN A 26 -1.691 -3.231 1.159 1.00 0.63 C ATOM 405 CG GLN A 26 -1.819 -4.747 0.928 1.00 0.85 C ATOM 406 CD GLN A 26 -2.704 -5.457 1.950 1.00 1.82 C ATOM 407 OE1 GLN A 26 -3.009 -4.940 3.017 1.00 3.29 O ATOM 408 NE2 GLN A 26 -3.159 -6.661 1.630 1.00 2.56 N ATOM 0 H GLN A 26 -0.793 -0.962 1.504 1.00 0.39 H new ATOM 0 HA GLN A 26 -1.587 -3.058 3.278 1.00 0.47 H new ATOM 0 HB2 GLN A 26 -2.692 -2.800 1.193 1.00 0.63 H new ATOM 0 HB3 GLN A 26 -1.183 -2.791 0.301 1.00 0.63 H new ATOM 0 HG2 GLN A 26 -2.223 -4.920 -0.070 1.00 0.85 H new ATOM 0 HG3 GLN A 26 -0.825 -5.193 0.951 1.00 0.85 H new ATOM 0 HE21 GLN A 26 -2.900 -7.084 0.739 1.00 2.56 H new ATOM 0 HE22 GLN A 26 -3.768 -7.164 2.275 1.00 2.56 H new ATOM 417 N LEU A 27 1.431 -3.258 1.961 1.00 0.32 N ATOM 418 CA LEU A 27 2.667 -4.008 2.092 1.00 0.35 C ATOM 419 C LEU A 27 3.296 -3.729 3.452 1.00 0.30 C ATOM 420 O LEU A 27 4.081 -4.532 3.934 1.00 0.40 O ATOM 421 CB LEU A 27 3.627 -3.652 0.943 1.00 0.40 C ATOM 422 CG LEU A 27 3.749 -4.790 -0.092 1.00 0.55 C ATOM 423 CD1 LEU A 27 3.391 -4.295 -1.493 1.00 1.11 C ATOM 424 CD2 LEU A 27 5.170 -5.355 -0.108 1.00 0.86 C ATOM 0 H LEU A 27 1.478 -2.466 1.320 1.00 0.32 H new ATOM 0 HA LEU A 27 2.455 -5.075 2.028 1.00 0.35 H new ATOM 0 HB2 LEU A 27 3.276 -2.748 0.446 1.00 0.40 H new ATOM 0 HB3 LEU A 27 4.612 -3.429 1.352 1.00 0.40 H new ATOM 0 HG LEU A 27 3.051 -5.575 0.199 1.00 0.55 H new ATOM 0 HD11 LEU A 27 3.485 -5.116 -2.204 1.00 1.11 H new ATOM 0 HD12 LEU A 27 2.365 -3.926 -1.498 1.00 1.11 H new ATOM 0 HD13 LEU A 27 4.067 -3.489 -1.778 1.00 1.11 H new ATOM 0 HD21 LEU A 27 5.235 -6.156 -0.844 1.00 0.86 H new ATOM 0 HD22 LEU A 27 5.873 -4.564 -0.369 1.00 0.86 H new ATOM 0 HD23 LEU A 27 5.416 -5.748 0.878 1.00 0.86 H new ATOM 436 N ALA A 28 2.953 -2.606 4.077 1.00 0.20 N ATOM 437 CA ALA A 28 3.547 -2.154 5.320 1.00 0.25 C ATOM 438 C ALA A 28 2.811 -2.837 6.456 1.00 0.25 C ATOM 439 O ALA A 28 3.416 -3.487 7.304 1.00 0.28 O ATOM 440 CB ALA A 28 3.453 -0.630 5.432 1.00 0.36 C ATOM 0 H ALA A 28 2.237 -1.974 3.720 1.00 0.20 H new ATOM 0 HA ALA A 28 4.605 -2.412 5.359 1.00 0.25 H new ATOM 0 HB1 ALA A 28 3.903 -0.306 6.370 1.00 0.36 H new ATOM 0 HB2 ALA A 28 3.983 -0.170 4.598 1.00 0.36 H new ATOM 0 HB3 ALA A 28 2.406 -0.327 5.408 1.00 0.36 H new ATOM 446 N GLN A 29 1.484 -2.757 6.434 1.00 0.32 N ATOM 447 CA GLN A 29 0.639 -3.482 7.358 1.00 0.44 C ATOM 448 C GLN A 29 0.915 -4.975 7.239 1.00 0.39 C ATOM 449 O GLN A 29 0.926 -5.674 8.242 1.00 0.43 O ATOM 450 CB GLN A 29 -0.835 -3.144 7.102 1.00 0.61 C ATOM 451 CG GLN A 29 -1.831 -3.999 7.900 1.00 0.96 C ATOM 452 CD GLN A 29 -1.611 -3.985 9.413 1.00 1.83 C ATOM 453 OE1 GLN A 29 -0.855 -3.189 9.957 1.00 3.03 O ATOM 454 NE2 GLN A 29 -2.276 -4.878 10.135 1.00 2.69 N ATOM 0 H GLN A 29 0.968 -2.182 5.768 1.00 0.32 H new ATOM 0 HA GLN A 29 0.866 -3.182 8.381 1.00 0.44 H new ATOM 0 HB2 GLN A 29 -1.001 -2.094 7.343 1.00 0.61 H new ATOM 0 HB3 GLN A 29 -1.043 -3.263 6.039 1.00 0.61 H new ATOM 0 HG2 GLN A 29 -2.841 -3.648 7.690 1.00 0.96 H new ATOM 0 HG3 GLN A 29 -1.771 -5.028 7.547 1.00 0.96 H new ATOM 0 HE21 GLN A 29 -2.904 -5.538 9.677 1.00 2.69 H new ATOM 0 HE22 GLN A 29 -2.159 -4.904 11.148 1.00 2.69 H new ATOM 463 N GLN A 30 1.161 -5.490 6.036 1.00 0.38 N ATOM 464 CA GLN A 30 1.361 -6.913 5.821 1.00 0.47 C ATOM 465 C GLN A 30 2.829 -7.297 5.961 1.00 0.42 C ATOM 466 O GLN A 30 3.159 -8.472 5.956 1.00 0.60 O ATOM 467 CB GLN A 30 0.778 -7.304 4.466 1.00 0.64 C ATOM 468 CG GLN A 30 0.548 -8.814 4.344 1.00 0.93 C ATOM 469 CD GLN A 30 -0.527 -9.120 3.306 1.00 1.80 C ATOM 470 OE1 GLN A 30 -0.244 -9.329 2.133 1.00 3.24 O ATOM 471 NE2 GLN A 30 -1.789 -9.147 3.718 1.00 2.19 N ATOM 0 H GLN A 30 1.226 -4.929 5.186 1.00 0.38 H new ATOM 0 HA GLN A 30 0.833 -7.474 6.592 1.00 0.47 H new ATOM 0 HB2 GLN A 30 -0.167 -6.782 4.315 1.00 0.64 H new ATOM 0 HB3 GLN A 30 1.453 -6.977 3.675 1.00 0.64 H new ATOM 0 HG2 GLN A 30 1.479 -9.306 4.064 1.00 0.93 H new ATOM 0 HG3 GLN A 30 0.251 -9.220 5.311 1.00 0.93 H new ATOM 0 HE21 GLN A 30 -2.009 -8.971 4.698 1.00 2.19 H new ATOM 0 HE22 GLN A 30 -2.538 -9.344 3.054 1.00 2.19 H new ATOM 480 N ALA A 31 3.707 -6.320 6.144 1.00 0.29 N ATOM 481 CA ALA A 31 5.089 -6.535 6.518 1.00 0.38 C ATOM 482 C ALA A 31 5.170 -6.692 8.027 1.00 0.30 C ATOM 483 O ALA A 31 5.763 -7.642 8.513 1.00 0.37 O ATOM 484 CB ALA A 31 5.964 -5.366 6.062 1.00 0.50 C ATOM 0 H ALA A 31 3.468 -5.335 6.033 1.00 0.29 H new ATOM 0 HA ALA A 31 5.456 -7.438 6.031 1.00 0.38 H new ATOM 0 HB1 ALA A 31 6.998 -5.550 6.354 1.00 0.50 H new ATOM 0 HB2 ALA A 31 5.905 -5.269 4.978 1.00 0.50 H new ATOM 0 HB3 ALA A 31 5.613 -4.445 6.529 1.00 0.50 H new ATOM 490 N HIS A 32 4.603 -5.750 8.778 1.00 0.30 N ATOM 491 CA HIS A 32 4.751 -5.639 10.213 1.00 0.45 C ATOM 492 C HIS A 32 3.767 -6.567 10.891 1.00 0.41 C ATOM 493 O HIS A 32 4.125 -7.210 11.865 1.00 0.48 O ATOM 494 CB HIS A 32 4.535 -4.186 10.662 1.00 0.61 C ATOM 495 CG HIS A 32 5.575 -3.673 11.634 1.00 0.85 C ATOM 496 ND1 HIS A 32 5.376 -2.686 12.577 1.00 1.58 N ATOM 497 CD2 HIS A 32 6.889 -4.057 11.719 1.00 1.04 C ATOM 498 CE1 HIS A 32 6.542 -2.499 13.220 1.00 1.53 C ATOM 499 NE2 HIS A 32 7.489 -3.316 12.737 1.00 1.14 N ATOM 0 H HIS A 32 4.009 -5.021 8.383 1.00 0.30 H new ATOM 0 HA HIS A 32 5.763 -5.929 10.498 1.00 0.45 H new ATOM 0 HB2 HIS A 32 4.529 -3.543 9.782 1.00 0.61 H new ATOM 0 HB3 HIS A 32 3.551 -4.103 11.124 1.00 0.61 H new ATOM 0 HD2 HIS A 32 7.374 -4.802 11.106 1.00 1.04 H new ATOM 0 HE1 HIS A 32 6.695 -1.787 14.018 1.00 1.53 H new ATOM 0 HE2 HIS A 32 8.457 -3.383 13.052 1.00 1.14 H new ATOM 507 N SER A 33 2.546 -6.670 10.369 1.00 0.39 N ATOM 508 CA SER A 33 1.608 -7.685 10.832 1.00 0.50 C ATOM 509 C SER A 33 2.219 -9.054 10.591 1.00 0.36 C ATOM 510 O SER A 33 2.358 -9.841 11.526 1.00 0.38 O ATOM 511 CB SER A 33 0.235 -7.552 10.163 1.00 0.69 C ATOM 512 OG SER A 33 -0.701 -8.441 10.738 1.00 0.97 O ATOM 0 H SER A 33 2.187 -6.066 9.630 1.00 0.39 H new ATOM 0 HA SER A 33 1.432 -7.547 11.899 1.00 0.50 H new ATOM 0 HB2 SER A 33 -0.124 -6.527 10.263 1.00 0.69 H new ATOM 0 HB3 SER A 33 0.326 -7.755 9.096 1.00 0.69 H new ATOM 0 HG SER A 33 -1.568 -8.335 10.294 1.00 0.97 H new ATOM 518 N ASN A 34 2.641 -9.324 9.353 1.00 0.32 N ATOM 519 CA ASN A 34 3.194 -10.639 9.042 1.00 0.39 C ATOM 520 C ASN A 34 4.429 -10.926 9.880 1.00 0.29 C ATOM 521 O ASN A 34 4.609 -12.039 10.341 1.00 0.36 O ATOM 522 CB ASN A 34 3.534 -10.788 7.562 1.00 0.61 C ATOM 523 CG ASN A 34 4.014 -12.202 7.265 1.00 1.13 C ATOM 524 OD1 ASN A 34 3.264 -13.157 7.423 1.00 1.28 O ATOM 525 ND2 ASN A 34 5.257 -12.365 6.835 1.00 1.95 N ATOM 0 H ASN A 34 2.612 -8.669 8.572 1.00 0.32 H new ATOM 0 HA ASN A 34 2.418 -11.365 9.285 1.00 0.39 H new ATOM 0 HB2 ASN A 34 2.657 -10.561 6.957 1.00 0.61 H new ATOM 0 HB3 ASN A 34 4.306 -10.070 7.286 1.00 0.61 H new ATOM 0 HD21 ASN A 34 5.607 -13.301 6.628 1.00 1.95 H new ATOM 0 HD22 ASN A 34 5.864 -11.555 6.711 1.00 1.95 H new ATOM 532 N ARG A 35 5.289 -9.933 10.086 1.00 0.30 N ATOM 533 CA ARG A 35 6.505 -10.058 10.852 1.00 0.46 C ATOM 534 C ARG A 35 6.198 -10.224 12.314 1.00 0.45 C ATOM 535 O ARG A 35 6.997 -10.853 12.976 1.00 0.57 O ATOM 536 CB ARG A 35 7.435 -8.850 10.695 1.00 0.66 C ATOM 537 CG ARG A 35 8.349 -8.987 9.476 1.00 1.28 C ATOM 538 CD ARG A 35 9.259 -7.754 9.384 1.00 1.93 C ATOM 539 NE ARG A 35 10.659 -8.120 9.120 1.00 2.43 N ATOM 540 CZ ARG A 35 11.496 -8.673 10.011 1.00 2.83 C ATOM 541 NH1 ARG A 35 11.083 -8.938 11.251 1.00 3.51 N ATOM 542 NH2 ARG A 35 12.747 -8.968 9.659 1.00 3.92 N ATOM 0 H ARG A 35 5.146 -8.996 9.710 1.00 0.30 H new ATOM 0 HA ARG A 35 7.013 -10.940 10.461 1.00 0.46 H new ATOM 0 HB2 ARG A 35 6.838 -7.943 10.601 1.00 0.66 H new ATOM 0 HB3 ARG A 35 8.042 -8.741 11.593 1.00 0.66 H new ATOM 0 HG2 ARG A 35 8.951 -9.892 9.558 1.00 1.28 H new ATOM 0 HG3 ARG A 35 7.753 -9.082 8.569 1.00 1.28 H new ATOM 0 HD2 ARG A 35 8.900 -7.097 8.591 1.00 1.93 H new ATOM 0 HD3 ARG A 35 9.201 -7.191 10.315 1.00 1.93 H new ATOM 0 HE ARG A 35 11.023 -7.939 8.184 1.00 2.43 H new ATOM 0 HH11 ARG A 35 10.126 -8.720 11.527 1.00 3.51 H new ATOM 0 HH12 ARG A 35 11.725 -9.358 11.923 1.00 3.51 H new ATOM 0 HH21 ARG A 35 13.069 -8.773 8.711 1.00 3.92 H new ATOM 0 HH22 ARG A 35 13.382 -9.388 10.338 1.00 3.92 H new ATOM 556 N LYS A 36 5.124 -9.655 12.853 1.00 0.42 N ATOM 557 CA LYS A 36 4.833 -9.854 14.264 1.00 0.56 C ATOM 558 C LYS A 36 4.359 -11.287 14.471 1.00 0.42 C ATOM 559 O LYS A 36 4.798 -11.997 15.366 1.00 0.47 O ATOM 560 CB LYS A 36 3.820 -8.842 14.787 1.00 0.77 C ATOM 561 CG LYS A 36 4.210 -8.336 16.183 1.00 1.00 C ATOM 562 CD LYS A 36 2.981 -7.949 17.014 1.00 2.05 C ATOM 563 CE LYS A 36 3.309 -6.800 17.975 1.00 2.12 C ATOM 564 NZ LYS A 36 3.141 -5.482 17.324 1.00 2.74 N ATOM 0 H LYS A 36 4.459 -9.069 12.349 1.00 0.42 H new ATOM 0 HA LYS A 36 5.743 -9.690 14.841 1.00 0.56 H new ATOM 0 HB2 LYS A 36 3.754 -8.000 14.098 1.00 0.77 H new ATOM 0 HB3 LYS A 36 2.832 -9.300 14.826 1.00 0.77 H new ATOM 0 HG2 LYS A 36 4.773 -9.110 16.706 1.00 1.00 H new ATOM 0 HG3 LYS A 36 4.869 -7.473 16.086 1.00 1.00 H new ATOM 0 HD2 LYS A 36 2.168 -7.653 16.351 1.00 2.05 H new ATOM 0 HD3 LYS A 36 2.633 -8.813 17.580 1.00 2.05 H new ATOM 0 HE2 LYS A 36 2.661 -6.860 18.850 1.00 2.12 H new ATOM 0 HE3 LYS A 36 4.334 -6.903 18.330 1.00 2.12 H new ATOM 0 HZ1 LYS A 36 3.371 -4.728 18.002 1.00 2.74 H new ATOM 0 HZ2 LYS A 36 3.777 -5.416 16.504 1.00 2.74 H new ATOM 0 HZ3 LYS A 36 2.156 -5.374 17.007 1.00 2.74 H new ATOM 578 N LEU A 37 3.432 -11.716 13.621 1.00 0.33 N ATOM 579 CA LEU A 37 2.815 -13.025 13.733 1.00 0.37 C ATOM 580 C LEU A 37 3.877 -14.099 13.502 1.00 0.23 C ATOM 581 O LEU A 37 3.996 -15.057 14.256 1.00 0.29 O ATOM 582 CB LEU A 37 1.630 -13.094 12.749 1.00 0.53 C ATOM 583 CG LEU A 37 0.433 -13.882 13.301 1.00 1.53 C ATOM 584 CD1 LEU A 37 -0.831 -13.490 12.529 1.00 2.23 C ATOM 585 CD2 LEU A 37 0.632 -15.394 13.189 1.00 2.81 C ATOM 0 H LEU A 37 3.090 -11.162 12.836 1.00 0.33 H new ATOM 0 HA LEU A 37 2.411 -13.202 14.730 1.00 0.37 H new ATOM 0 HB2 LEU A 37 1.309 -12.081 12.505 1.00 0.53 H new ATOM 0 HB3 LEU A 37 1.964 -13.556 11.820 1.00 0.53 H new ATOM 0 HG LEU A 37 0.338 -13.634 14.358 1.00 1.53 H new ATOM 0 HD11 LEU A 37 -1.683 -14.048 12.918 1.00 2.23 H new ATOM 0 HD12 LEU A 37 -1.012 -12.422 12.646 1.00 2.23 H new ATOM 0 HD13 LEU A 37 -0.698 -13.721 11.472 1.00 2.23 H new ATOM 0 HD21 LEU A 37 -0.241 -15.907 13.592 1.00 2.81 H new ATOM 0 HD22 LEU A 37 0.762 -15.667 12.142 1.00 2.81 H new ATOM 0 HD23 LEU A 37 1.518 -15.687 13.753 1.00 2.81 H new ATOM 597 N MET A 38 4.692 -13.906 12.473 1.00 0.22 N ATOM 598 CA MET A 38 5.760 -14.811 12.086 1.00 0.43 C ATOM 599 C MET A 38 6.878 -14.765 13.104 1.00 0.53 C ATOM 600 O MET A 38 7.451 -15.800 13.417 1.00 0.64 O ATOM 601 CB MET A 38 6.269 -14.419 10.705 1.00 0.57 C ATOM 602 CG MET A 38 7.411 -15.311 10.215 1.00 0.91 C ATOM 603 SD MET A 38 9.061 -14.646 10.574 1.00 2.67 S ATOM 604 CE MET A 38 10.050 -16.115 10.204 1.00 2.95 C ATOM 0 H MET A 38 4.623 -13.088 11.867 1.00 0.22 H new ATOM 0 HA MET A 38 5.381 -15.832 12.049 1.00 0.43 H new ATOM 0 HB2 MET A 38 5.445 -14.468 9.993 1.00 0.57 H new ATOM 0 HB3 MET A 38 6.608 -13.383 10.729 1.00 0.57 H new ATOM 0 HG2 MET A 38 7.317 -16.294 10.677 1.00 0.91 H new ATOM 0 HG3 MET A 38 7.313 -15.454 9.139 1.00 0.91 H new ATOM 0 HE1 MET A 38 11.105 -15.895 10.369 1.00 2.95 H new ATOM 0 HE2 MET A 38 9.744 -16.933 10.856 1.00 2.95 H new ATOM 0 HE3 MET A 38 9.898 -16.403 9.164 1.00 2.95 H new ATOM 614 N GLU A 39 7.162 -13.579 13.645 1.00 0.56 N ATOM 615 CA GLU A 39 8.116 -13.481 14.750 1.00 0.78 C ATOM 616 C GLU A 39 7.692 -14.413 15.882 1.00 0.68 C ATOM 617 O GLU A 39 8.541 -15.015 16.533 1.00 0.77 O ATOM 618 CB GLU A 39 8.276 -12.021 15.195 1.00 1.03 C ATOM 619 CG GLU A 39 9.067 -11.784 16.491 1.00 1.53 C ATOM 620 CD GLU A 39 8.177 -11.666 17.735 1.00 3.21 C ATOM 621 OE1 GLU A 39 7.249 -10.825 17.699 1.00 3.89 O ATOM 622 OE2 GLU A 39 8.468 -12.367 18.728 1.00 4.49 O ATOM 0 H GLU A 39 6.756 -12.693 13.345 1.00 0.56 H new ATOM 0 HA GLU A 39 9.102 -13.808 14.420 1.00 0.78 H new ATOM 0 HB2 GLU A 39 8.765 -11.471 14.391 1.00 1.03 H new ATOM 0 HB3 GLU A 39 7.282 -11.591 15.318 1.00 1.03 H new ATOM 0 HG2 GLU A 39 9.771 -12.604 16.633 1.00 1.53 H new ATOM 0 HG3 GLU A 39 9.656 -10.873 16.387 1.00 1.53 H new ATOM 629 N ILE A 40 6.381 -14.582 16.078 1.00 0.56 N ATOM 630 CA ILE A 40 5.903 -15.471 17.125 1.00 0.59 C ATOM 631 C ILE A 40 6.083 -16.932 16.718 1.00 0.51 C ATOM 632 O ILE A 40 6.455 -17.764 17.544 1.00 0.65 O ATOM 633 CB ILE A 40 4.460 -15.116 17.535 1.00 0.64 C ATOM 634 CG1 ILE A 40 4.434 -14.697 19.017 1.00 0.85 C ATOM 635 CG2 ILE A 40 3.399 -16.205 17.297 1.00 0.62 C ATOM 636 CD1 ILE A 40 5.050 -15.736 19.971 1.00 0.79 C ATOM 0 H ILE A 40 5.650 -14.123 15.535 1.00 0.56 H new ATOM 0 HA ILE A 40 6.510 -15.328 18.019 1.00 0.59 H new ATOM 0 HB ILE A 40 4.178 -14.299 16.871 1.00 0.64 H new ATOM 0 HG12 ILE A 40 4.970 -13.754 19.127 1.00 0.85 H new ATOM 0 HG13 ILE A 40 3.402 -14.513 19.314 1.00 0.85 H new ATOM 0 HG21 ILE A 40 2.425 -15.841 17.623 1.00 0.62 H new ATOM 0 HG22 ILE A 40 3.359 -16.448 16.235 1.00 0.62 H new ATOM 0 HG23 ILE A 40 3.661 -17.098 17.864 1.00 0.62 H new ATOM 0 HD11 ILE A 40 4.994 -15.368 20.995 1.00 0.79 H new ATOM 0 HD12 ILE A 40 4.500 -16.674 19.892 1.00 0.79 H new ATOM 0 HD13 ILE A 40 6.093 -15.903 19.702 1.00 0.79 H new ATOM 648 N ILE A 41 5.806 -17.264 15.455 1.00 0.39 N ATOM 649 CA ILE A 41 6.036 -18.610 14.935 1.00 0.49 C ATOM 650 C ILE A 41 7.522 -18.756 14.572 1.00 0.66 C ATOM 651 O ILE A 41 7.886 -18.968 13.418 1.00 1.02 O ATOM 652 CB ILE A 41 5.094 -18.929 13.754 1.00 0.77 C ATOM 653 CG1 ILE A 41 3.627 -18.544 14.026 1.00 1.96 C ATOM 654 CG2 ILE A 41 5.142 -20.425 13.400 1.00 1.84 C ATOM 655 CD1 ILE A 41 3.016 -19.196 15.273 1.00 2.30 C ATOM 0 H ILE A 41 5.420 -16.613 14.771 1.00 0.39 H new ATOM 0 HA ILE A 41 5.799 -19.347 15.702 1.00 0.49 H new ATOM 0 HB ILE A 41 5.457 -18.325 12.922 1.00 0.77 H new ATOM 0 HG12 ILE A 41 3.563 -17.461 14.130 1.00 1.96 H new ATOM 0 HG13 ILE A 41 3.027 -18.817 13.158 1.00 1.96 H new ATOM 0 HG21 ILE A 41 4.470 -20.623 12.565 1.00 1.84 H new ATOM 0 HG22 ILE A 41 6.159 -20.700 13.120 1.00 1.84 H new ATOM 0 HG23 ILE A 41 4.831 -21.013 14.263 1.00 1.84 H new ATOM 0 HD11 ILE A 41 1.983 -18.868 15.386 1.00 2.30 H new ATOM 0 HD12 ILE A 41 3.043 -20.280 15.167 1.00 2.30 H new ATOM 0 HD13 ILE A 41 3.588 -18.903 16.154 1.00 2.30 H new HETATM 667 N NH2 A 42 8.400 -18.682 15.570 0.00 0.72 N TER 670 NH2 A 42