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 101:sc= 0.802 USER MOD Single : A 13 HIS : no HE2:sc= 0.182 K(o=0.18,f=-1.7) USER MOD Single : A 21 MET CE :methyl -164:sc= -0.889 (180deg=-1.36) USER MOD Single : A 26 GLN : amide:sc= -0.838 X(o=-0.84,f=-0.54) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.0042 X(o=0.0042,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.24) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00921 K(o=-0.0092,f=-1.3) 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 -20.290 8.414 -25.216 0.00 11.58 N ATOM 2 CA SER A 1 -19.907 9.748 -25.689 0.00 10.45 C ATOM 3 C SER A 1 -20.482 10.782 -24.742 0.00 8.78 C ATOM 4 O SER A 1 -21.696 10.837 -24.606 0.00 9.08 O ATOM 5 CB SER A 1 -20.429 9.947 -27.108 0.00 11.39 C ATOM 6 OG SER A 1 -19.964 8.854 -27.874 0.00 13.06 O ATOM 0 H1 SER A 1 -19.902 7.693 -25.857 0.00 11.58 H new ATOM 0 H2 SER A 1 -19.914 8.264 -24.258 0.00 11.58 H new ATOM 0 H3 SER A 1 -21.327 8.337 -25.196 0.00 11.58 H new ATOM 0 HA SER A 1 -18.822 9.855 -25.708 0.00 10.45 H new ATOM 0 HB2 SER A 1 -21.518 9.989 -27.116 0.00 11.39 H new ATOM 0 HB3 SER A 1 -20.071 10.889 -27.523 0.00 11.39 H new ATOM 0 HG SER A 1 -20.281 8.943 -28.797 0.00 13.06 H new ATOM 14 N GLU A 2 -19.624 11.537 -24.056 0.00 7.46 N ATOM 15 CA GLU A 2 -20.037 12.581 -23.131 0.00 6.33 C ATOM 16 C GLU A 2 -18.875 13.571 -23.062 0.00 5.20 C ATOM 17 O GLU A 2 -18.920 14.636 -23.669 0.00 5.12 O ATOM 18 CB GLU A 2 -20.368 11.962 -21.761 0.00 6.92 C ATOM 19 CG GLU A 2 -20.949 12.989 -20.785 0.00 7.22 C ATOM 20 CD GLU A 2 -22.407 13.297 -21.128 0.00 7.97 C ATOM 21 OE1 GLU A 2 -23.280 12.555 -20.625 0.00 9.00 O ATOM 22 OE2 GLU A 2 -22.621 14.245 -21.914 0.00 7.98 O ATOM 0 H GLU A 2 -18.612 11.436 -24.131 0.00 7.46 H new ATOM 0 HA GLU A 2 -20.941 13.095 -23.457 0.00 6.33 H new ATOM 0 HB2 GLU A 2 -21.080 11.148 -21.895 0.00 6.92 H new ATOM 0 HB3 GLU A 2 -19.464 11.528 -21.333 0.00 6.92 H new ATOM 0 HG2 GLU A 2 -20.883 12.608 -19.766 0.00 7.22 H new ATOM 0 HG3 GLU A 2 -20.360 13.906 -20.821 0.00 7.22 H new ATOM 29 N GLU A 3 -17.780 13.165 -22.419 0.00 4.80 N ATOM 30 CA GLU A 3 -16.565 13.952 -22.294 0.00 4.06 C ATOM 31 C GLU A 3 -15.360 13.017 -22.413 0.00 3.76 C ATOM 32 O GLU A 3 -15.517 11.799 -22.302 0.00 3.74 O ATOM 33 CB GLU A 3 -16.560 14.685 -20.942 0.00 4.17 C ATOM 34 CG GLU A 3 -17.057 16.128 -21.095 0.00 4.41 C ATOM 35 CD GLU A 3 -16.537 17.014 -19.962 0.00 5.06 C ATOM 36 OE1 GLU A 3 -15.308 17.255 -19.957 0.00 5.69 O ATOM 37 OE2 GLU A 3 -17.362 17.439 -19.125 0.00 5.60 O ATOM 0 H GLU A 3 -17.718 12.256 -21.961 0.00 4.80 H new ATOM 0 HA GLU A 3 -16.515 14.700 -23.085 0.00 4.06 H new ATOM 0 HB2 GLU A 3 -17.194 14.152 -20.233 0.00 4.17 H new ATOM 0 HB3 GLU A 3 -15.551 14.686 -20.529 0.00 4.17 H new ATOM 0 HG2 GLU A 3 -16.729 16.529 -22.054 0.00 4.41 H new ATOM 0 HG3 GLU A 3 -18.147 16.142 -21.100 0.00 4.41 H new ATOM 44 N PRO A 4 -14.163 13.569 -22.651 0.00 3.62 N ATOM 45 CA PRO A 4 -12.922 12.812 -22.643 0.00 3.36 C ATOM 46 C PRO A 4 -12.582 12.390 -21.210 0.00 2.89 C ATOM 47 O PRO A 4 -13.181 12.887 -20.257 0.00 2.85 O ATOM 48 CB PRO A 4 -11.877 13.768 -23.230 0.00 3.45 C ATOM 49 CG PRO A 4 -12.397 15.151 -22.842 0.00 3.55 C ATOM 50 CD PRO A 4 -13.913 14.983 -22.884 0.00 3.77 C ATOM 0 HA PRO A 4 -12.975 11.891 -23.223 0.00 3.36 H new ATOM 0 HB2 PRO A 4 -10.886 13.582 -22.816 0.00 3.45 H new ATOM 0 HB3 PRO A 4 -11.796 13.659 -24.312 0.00 3.45 H new ATOM 0 HG2 PRO A 4 -12.053 15.446 -21.851 0.00 3.55 H new ATOM 0 HG3 PRO A 4 -12.058 15.918 -23.539 0.00 3.55 H new ATOM 0 HD2 PRO A 4 -14.395 15.596 -22.122 0.00 3.77 H new ATOM 0 HD3 PRO A 4 -14.314 15.297 -23.847 0.00 3.77 H new ATOM 58 N PRO A 5 -11.613 11.483 -21.023 0.00 2.62 N ATOM 59 CA PRO A 5 -11.243 10.976 -19.710 0.00 2.22 C ATOM 60 C PRO A 5 -10.367 11.966 -18.953 0.00 1.82 C ATOM 61 O PRO A 5 -9.227 11.662 -18.627 0.00 1.60 O ATOM 62 CB PRO A 5 -10.527 9.649 -20.007 0.00 2.32 C ATOM 63 CG PRO A 5 -9.856 9.921 -21.353 0.00 2.59 C ATOM 64 CD PRO A 5 -10.898 10.775 -22.072 0.00 2.85 C ATOM 0 HA PRO A 5 -12.103 10.829 -19.056 0.00 2.22 H new ATOM 0 HB2 PRO A 5 -9.799 9.400 -19.235 0.00 2.32 H new ATOM 0 HB3 PRO A 5 -11.227 8.816 -20.065 0.00 2.32 H new ATOM 0 HG2 PRO A 5 -8.909 10.448 -21.236 0.00 2.59 H new ATOM 0 HG3 PRO A 5 -9.643 8.999 -21.894 0.00 2.59 H new ATOM 0 HD2 PRO A 5 -10.424 11.472 -22.763 0.00 2.85 H new ATOM 0 HD3 PRO A 5 -11.576 10.155 -22.659 0.00 2.85 H new ATOM 72 N ILE A 6 -10.897 13.140 -18.610 1.00 1.85 N ATOM 73 CA ILE A 6 -10.096 14.164 -17.961 1.00 1.68 C ATOM 74 C ILE A 6 -9.838 13.772 -16.517 1.00 1.31 C ATOM 75 O ILE A 6 -8.713 13.794 -16.035 1.00 1.14 O ATOM 76 CB ILE A 6 -10.743 15.549 -18.179 1.00 2.03 C ATOM 77 CG1 ILE A 6 -9.702 16.682 -18.237 1.00 2.14 C ATOM 78 CG2 ILE A 6 -11.890 15.870 -17.209 1.00 2.14 C ATOM 79 CD1 ILE A 6 -9.119 17.121 -16.891 1.00 2.03 C ATOM 0 H ILE A 6 -11.870 13.399 -18.771 1.00 1.85 H new ATOM 0 HA ILE A 6 -9.106 14.246 -18.410 1.00 1.68 H new ATOM 0 HB ILE A 6 -11.209 15.485 -19.162 1.00 2.03 H new ATOM 0 HG12 ILE A 6 -8.882 16.364 -18.880 1.00 2.14 H new ATOM 0 HG13 ILE A 6 -10.162 17.548 -18.712 1.00 2.14 H new ATOM 0 HG21 ILE A 6 -12.288 16.860 -17.431 1.00 2.14 H new ATOM 0 HG22 ILE A 6 -12.680 15.128 -17.322 1.00 2.14 H new ATOM 0 HG23 ILE A 6 -11.517 15.850 -16.185 1.00 2.14 H new ATOM 0 HD11 ILE A 6 -8.398 17.923 -17.051 1.00 2.03 H new ATOM 0 HD12 ILE A 6 -9.922 17.478 -16.246 1.00 2.03 H new ATOM 0 HD13 ILE A 6 -8.622 16.275 -16.417 1.00 2.03 H new ATOM 91 N SER A 7 -10.882 13.325 -15.836 1.00 1.32 N ATOM 92 CA SER A 7 -10.815 12.898 -14.469 1.00 1.20 C ATOM 93 C SER A 7 -10.065 11.595 -14.300 1.00 0.97 C ATOM 94 O SER A 7 -9.643 11.273 -13.195 1.00 1.09 O ATOM 95 CB SER A 7 -12.242 12.773 -13.953 1.00 1.49 C ATOM 96 OG SER A 7 -12.791 14.060 -13.768 1.00 1.86 O ATOM 0 H SER A 7 -11.816 13.252 -16.239 1.00 1.32 H new ATOM 0 HA SER A 7 -10.257 13.636 -13.894 1.00 1.20 H new ATOM 0 HB2 SER A 7 -12.847 12.206 -14.660 1.00 1.49 H new ATOM 0 HB3 SER A 7 -12.253 12.223 -13.012 1.00 1.49 H new ATOM 0 HG SER A 7 -13.710 13.979 -13.438 1.00 1.86 H new ATOM 102 N LEU A 8 -9.896 10.842 -15.377 1.00 0.96 N ATOM 103 CA LEU A 8 -9.170 9.592 -15.318 1.00 0.98 C ATOM 104 C LEU A 8 -7.693 9.851 -15.584 1.00 0.83 C ATOM 105 O LEU A 8 -6.844 9.326 -14.876 1.00 0.81 O ATOM 106 CB LEU A 8 -9.790 8.586 -16.293 1.00 1.39 C ATOM 107 CG LEU A 8 -9.871 7.186 -15.670 1.00 1.80 C ATOM 108 CD1 LEU A 8 -10.926 7.116 -14.559 1.00 2.36 C ATOM 109 CD2 LEU A 8 -10.246 6.165 -16.747 1.00 2.71 C ATOM 0 H LEU A 8 -10.254 11.080 -16.302 1.00 0.96 H new ATOM 0 HA LEU A 8 -9.244 9.151 -14.324 1.00 0.98 H new ATOM 0 HB2 LEU A 8 -10.788 8.919 -16.577 1.00 1.39 H new ATOM 0 HB3 LEU A 8 -9.196 8.547 -17.206 1.00 1.39 H new ATOM 0 HG LEU A 8 -8.893 6.964 -15.242 1.00 1.80 H new ATOM 0 HD11 LEU A 8 -10.951 6.108 -14.144 1.00 2.36 H new ATOM 0 HD12 LEU A 8 -10.673 7.826 -13.772 1.00 2.36 H new ATOM 0 HD13 LEU A 8 -11.905 7.364 -14.970 1.00 2.36 H new ATOM 0 HD21 LEU A 8 -10.303 5.171 -16.302 1.00 2.71 H new ATOM 0 HD22 LEU A 8 -11.213 6.427 -17.175 1.00 2.71 H new ATOM 0 HD23 LEU A 8 -9.489 6.169 -17.531 1.00 2.71 H new ATOM 121 N ASP A 9 -7.391 10.701 -16.567 1.00 0.92 N ATOM 122 CA ASP A 9 -6.038 11.125 -16.904 1.00 0.96 C ATOM 123 C ASP A 9 -5.385 11.794 -15.700 1.00 0.70 C ATOM 124 O ASP A 9 -4.321 11.369 -15.251 1.00 0.73 O ATOM 125 CB ASP A 9 -6.080 12.082 -18.098 1.00 1.25 C ATOM 126 CG ASP A 9 -4.683 12.606 -18.415 1.00 1.70 C ATOM 127 OD1 ASP A 9 -3.825 11.758 -18.740 1.00 2.76 O ATOM 128 OD2 ASP A 9 -4.499 13.840 -18.323 1.00 2.42 O ATOM 0 H ASP A 9 -8.102 11.123 -17.164 1.00 0.92 H new ATOM 0 HA ASP A 9 -5.443 10.253 -17.176 1.00 0.96 H new ATOM 0 HB2 ASP A 9 -6.488 11.568 -18.969 1.00 1.25 H new ATOM 0 HB3 ASP A 9 -6.746 12.916 -17.879 1.00 1.25 H new ATOM 133 N LEU A 10 -6.043 12.808 -15.128 1.00 0.60 N ATOM 134 CA LEU A 10 -5.479 13.511 -13.980 1.00 0.67 C ATOM 135 C LEU A 10 -5.297 12.529 -12.823 1.00 0.62 C ATOM 136 O LEU A 10 -4.270 12.540 -12.143 1.00 0.96 O ATOM 137 CB LEU A 10 -6.350 14.713 -13.562 1.00 0.80 C ATOM 138 CG LEU A 10 -5.559 16.037 -13.566 1.00 1.51 C ATOM 139 CD1 LEU A 10 -5.978 16.906 -14.755 1.00 2.73 C ATOM 140 CD2 LEU A 10 -5.799 16.815 -12.271 1.00 2.37 C ATOM 0 H LEU A 10 -6.952 13.153 -15.438 1.00 0.60 H new ATOM 0 HA LEU A 10 -4.506 13.914 -14.262 1.00 0.67 H new ATOM 0 HB2 LEU A 10 -7.199 14.797 -14.240 1.00 0.80 H new ATOM 0 HB3 LEU A 10 -6.755 14.537 -12.565 1.00 0.80 H new ATOM 0 HG LEU A 10 -4.500 15.793 -13.648 1.00 1.51 H new ATOM 0 HD11 LEU A 10 -5.411 17.837 -14.743 1.00 2.73 H new ATOM 0 HD12 LEU A 10 -5.780 16.372 -15.684 1.00 2.73 H new ATOM 0 HD13 LEU A 10 -7.043 17.129 -14.685 1.00 2.73 H new ATOM 0 HD21 LEU A 10 -5.232 17.745 -12.295 1.00 2.37 H new ATOM 0 HD22 LEU A 10 -6.861 17.040 -12.173 1.00 2.37 H new ATOM 0 HD23 LEU A 10 -5.476 16.215 -11.421 1.00 2.37 H new ATOM 152 N THR A 11 -6.285 11.656 -12.608 1.00 0.42 N ATOM 153 CA THR A 11 -6.169 10.613 -11.603 1.00 0.56 C ATOM 154 C THR A 11 -4.964 9.711 -11.876 1.00 0.55 C ATOM 155 O THR A 11 -4.327 9.259 -10.931 1.00 0.64 O ATOM 156 CB THR A 11 -7.483 9.838 -11.470 1.00 0.70 C ATOM 157 OG1 THR A 11 -8.395 10.656 -10.773 1.00 0.83 O ATOM 158 CG2 THR A 11 -7.361 8.539 -10.672 1.00 1.01 C ATOM 0 H THR A 11 -7.168 11.656 -13.118 1.00 0.42 H new ATOM 0 HA THR A 11 -5.983 11.080 -10.636 1.00 0.56 H new ATOM 0 HB THR A 11 -7.799 9.580 -12.481 1.00 0.70 H new ATOM 0 HG1 THR A 11 -9.015 11.070 -11.409 1.00 0.83 H new ATOM 0 HG21 THR A 11 -8.334 8.049 -10.623 1.00 1.01 H new ATOM 0 HG22 THR A 11 -6.646 7.877 -11.161 1.00 1.01 H new ATOM 0 HG23 THR A 11 -7.017 8.763 -9.662 1.00 1.01 H new HETATM 166 N DPN A 12 -4.610 9.465 -13.139 1.00 0.49 N HETATM 167 CA DPN A 12 -3.393 8.769 -13.535 1.00 0.54 C HETATM 168 C DPN A 12 -2.185 9.267 -12.734 1.00 0.48 C HETATM 169 O DPN A 12 -1.376 8.470 -12.255 1.00 0.56 O HETATM 170 CB DPN A 12 -3.576 7.260 -13.348 1.00 0.73 C HETATM 171 CG DPN A 12 -4.770 6.614 -14.021 1.00 0.79 C HETATM 172 CD1 DPN A 12 -4.912 6.674 -15.419 1.00 1.48 C HETATM 173 CD2 DPN A 12 -5.696 5.881 -13.254 1.00 2.19 C HETATM 174 CE1 DPN A 12 -5.965 5.986 -16.047 1.00 1.55 C HETATM 175 CE2 DPN A 12 -6.749 5.195 -13.882 1.00 2.41 C HETATM 176 CZ DPN A 12 -6.874 5.236 -15.281 1.00 1.35 C HETATM 0 HZ DPN A 12 -7.676 4.686 -15.772 1.00 1.35 H new HETATM 0 HE2 DPN A 12 -7.467 4.632 -13.286 1.00 2.41 H new HETATM 0 HE1 DPN A 12 -6.077 6.034 -17.130 1.00 1.55 H new HETATM 0 HD2 DPN A 12 -5.595 5.846 -12.169 1.00 2.19 H new HETATM 0 HD1 DPN A 12 -4.207 7.253 -16.015 1.00 1.48 H new HETATM 0 HB3 DPN A 12 -2.676 6.764 -13.711 1.00 0.73 H new HETATM 0 HB2 DPN A 12 -3.642 7.059 -12.279 1.00 0.73 H new HETATM 0 HA DPN A 12 -3.202 8.979 -14.587 1.00 0.54 H new HETATM 0 H2 DPN A 12 -5.497 9.237 -13.588 1.00 0.49 H new ATOM 186 N HIS A 13 -2.053 10.581 -12.545 1.00 0.38 N ATOM 187 CA HIS A 13 -0.956 11.102 -11.746 1.00 0.36 C ATOM 188 C HIS A 13 -1.117 10.706 -10.275 1.00 0.33 C ATOM 189 O HIS A 13 -0.162 10.247 -9.646 1.00 0.39 O ATOM 190 CB HIS A 13 -0.834 12.619 -11.924 1.00 0.39 C ATOM 191 CG HIS A 13 0.493 13.172 -11.463 1.00 0.83 C ATOM 192 ND1 HIS A 13 1.370 12.580 -10.576 1.00 2.22 N ATOM 193 CD2 HIS A 13 1.061 14.342 -11.888 1.00 1.90 C ATOM 194 CE1 HIS A 13 2.442 13.385 -10.477 1.00 2.16 C ATOM 195 NE2 HIS A 13 2.302 14.468 -11.256 1.00 1.83 N ATOM 0 H HIS A 13 -2.681 11.287 -12.928 1.00 0.38 H new ATOM 0 HA HIS A 13 -0.025 10.657 -12.097 1.00 0.36 H new ATOM 0 HB2 HIS A 13 -0.977 12.867 -12.976 1.00 0.39 H new ATOM 0 HB3 HIS A 13 -1.635 13.108 -11.370 1.00 0.39 H new ATOM 0 HD1 HIS A 13 1.230 11.696 -10.087 1.00 2.22 H new ATOM 0 HD2 HIS A 13 0.628 15.043 -12.587 1.00 1.90 H new ATOM 0 HE1 HIS A 13 3.301 13.186 -9.854 1.00 2.16 H new ATOM 203 N LEU A 14 -2.313 10.893 -9.715 1.00 0.34 N ATOM 204 CA LEU A 14 -2.565 10.673 -8.296 1.00 0.41 C ATOM 205 C LEU A 14 -2.719 9.198 -7.956 1.00 0.41 C ATOM 206 O LEU A 14 -2.817 8.868 -6.780 1.00 0.48 O ATOM 207 CB LEU A 14 -3.742 11.527 -7.784 1.00 0.64 C ATOM 208 CG LEU A 14 -5.156 10.936 -7.957 1.00 1.43 C ATOM 209 CD1 LEU A 14 -5.601 10.013 -6.813 1.00 2.39 C ATOM 210 CD2 LEU A 14 -6.172 12.079 -8.044 1.00 2.19 C ATOM 0 H LEU A 14 -3.134 11.202 -10.236 1.00 0.34 H new ATOM 0 HA LEU A 14 -1.678 11.012 -7.761 1.00 0.41 H new ATOM 0 HB2 LEU A 14 -3.583 11.724 -6.724 1.00 0.64 H new ATOM 0 HB3 LEU A 14 -3.711 12.489 -8.295 1.00 0.64 H new ATOM 0 HG LEU A 14 -5.115 10.336 -8.866 1.00 1.43 H new ATOM 0 HD11 LEU A 14 -6.606 9.642 -7.015 1.00 2.39 H new ATOM 0 HD12 LEU A 14 -4.912 9.172 -6.735 1.00 2.39 H new ATOM 0 HD13 LEU A 14 -5.601 10.569 -5.876 1.00 2.39 H new ATOM 0 HD21 LEU A 14 -7.174 11.667 -8.166 1.00 2.19 H new ATOM 0 HD22 LEU A 14 -6.133 12.671 -7.130 1.00 2.19 H new ATOM 0 HD23 LEU A 14 -5.934 12.713 -8.898 1.00 2.19 H new HETATM 222 N AIB A 15 -2.687 8.290 -8.939 1.00 0.40 N HETATM 223 CA AIB A 15 -2.605 6.855 -8.704 1.00 0.45 C HETATM 224 C AIB A 15 -1.329 6.566 -7.915 1.00 0.37 C HETATM 225 O AIB A 15 -1.296 5.668 -7.079 1.00 0.39 O HETATM 226 CB1 AIB A 15 -2.546 6.080 -10.023 1.00 0.55 C HETATM 227 CB2 AIB A 15 -3.884 6.382 -7.996 1.00 0.58 C HETATM 0 H AIB A 15 -2.718 8.540 -9.927 1.00 0.40 H new HETATM 0 HB11 AIB A 15 -2.485 5.012 -9.815 1.00 0.55 H new HETATM 0 HB12 AIB A 15 -3.444 6.286 -10.606 1.00 0.55 H new HETATM 0 HB13 AIB A 15 -1.667 6.390 -10.588 1.00 0.55 H new HETATM 0 HB21 AIB A 15 -3.826 5.308 -7.819 1.00 0.58 H new HETATM 0 HB22 AIB A 15 -3.986 6.902 -7.044 1.00 0.58 H new HETATM 0 HB23 AIB A 15 -4.749 6.600 -8.623 1.00 0.58 H new ATOM 235 N ARG A 16 -0.265 7.352 -8.120 1.00 0.32 N ATOM 236 CA ARG A 16 0.925 7.191 -7.294 1.00 0.34 C ATOM 237 C ARG A 16 0.724 7.676 -5.852 1.00 0.40 C ATOM 238 O ARG A 16 1.674 7.769 -5.087 1.00 0.69 O ATOM 239 CB ARG A 16 2.150 7.826 -7.968 1.00 0.45 C ATOM 240 CG ARG A 16 3.010 6.775 -8.677 1.00 0.67 C ATOM 241 CD ARG A 16 2.250 6.020 -9.773 1.00 0.68 C ATOM 242 NE ARG A 16 3.189 5.316 -10.663 1.00 0.98 N ATOM 243 CZ ARG A 16 2.864 4.421 -11.604 1.00 1.56 C ATOM 244 NH1 ARG A 16 1.599 4.025 -11.749 1.00 2.40 N ATOM 245 NH2 ARG A 16 3.811 3.924 -12.401 1.00 1.81 N ATOM 0 H ARG A 16 -0.207 8.083 -8.829 1.00 0.32 H new ATOM 0 HA ARG A 16 1.116 6.121 -7.210 1.00 0.34 H new ATOM 0 HB2 ARG A 16 1.822 8.575 -8.689 1.00 0.45 H new ATOM 0 HB3 ARG A 16 2.750 8.344 -7.220 1.00 0.45 H new ATOM 0 HG2 ARG A 16 3.881 7.262 -9.116 1.00 0.67 H new ATOM 0 HG3 ARG A 16 3.381 6.061 -7.942 1.00 0.67 H new ATOM 0 HD2 ARG A 16 1.564 5.305 -9.320 1.00 0.68 H new ATOM 0 HD3 ARG A 16 1.646 6.719 -10.352 1.00 0.68 H new ATOM 0 HE ARG A 16 4.180 5.531 -10.552 1.00 0.98 H new ATOM 0 HH11 ARG A 16 0.873 4.404 -11.141 1.00 2.40 H new ATOM 0 HH12 ARG A 16 1.357 3.343 -12.468 1.00 2.40 H new ATOM 0 HH21 ARG A 16 4.779 4.226 -12.292 1.00 1.81 H new ATOM 0 HH22 ARG A 16 3.567 3.242 -13.119 1.00 1.81 H new ATOM 259 N GLU A 17 -0.518 7.916 -5.456 1.00 0.33 N ATOM 260 CA GLU A 17 -0.943 8.280 -4.125 1.00 0.47 C ATOM 261 C GLU A 17 -1.959 7.221 -3.686 1.00 0.53 C ATOM 262 O GLU A 17 -1.716 6.426 -2.786 1.00 0.58 O ATOM 263 CB GLU A 17 -1.482 9.713 -4.185 1.00 0.65 C ATOM 264 CG GLU A 17 -0.937 10.614 -3.077 1.00 0.68 C ATOM 265 CD GLU A 17 -1.033 12.086 -3.484 1.00 1.70 C ATOM 266 OE1 GLU A 17 -2.166 12.520 -3.791 1.00 2.34 O ATOM 267 OE2 GLU A 17 0.027 12.748 -3.503 1.00 3.00 O ATOM 0 H GLU A 17 -1.303 7.856 -6.105 1.00 0.33 H new ATOM 0 HA GLU A 17 -0.147 8.289 -3.380 1.00 0.47 H new ATOM 0 HB2 GLU A 17 -1.231 10.147 -5.153 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -2.570 9.687 -4.120 1.00 0.65 H new ATOM 0 HG2 GLU A 17 -1.498 10.448 -2.157 1.00 0.68 H new ATOM 0 HG3 GLU A 17 0.101 10.356 -2.868 1.00 0.68 H new ATOM 274 N VAL A 18 -3.079 7.086 -4.389 1.00 0.57 N ATOM 275 CA VAL A 18 -4.143 6.208 -3.907 1.00 0.68 C ATOM 276 C VAL A 18 -3.849 4.737 -4.202 1.00 0.66 C ATOM 277 O VAL A 18 -4.579 3.867 -3.739 1.00 0.75 O ATOM 278 CB VAL A 18 -5.506 6.644 -4.498 1.00 0.78 C ATOM 279 CG1 VAL A 18 -6.138 5.703 -5.539 1.00 0.84 C ATOM 280 CG2 VAL A 18 -6.532 6.778 -3.380 1.00 0.89 C ATOM 0 H VAL A 18 -3.273 7.559 -5.272 1.00 0.57 H new ATOM 0 HA VAL A 18 -4.191 6.304 -2.822 1.00 0.68 H new ATOM 0 HB VAL A 18 -5.270 7.578 -5.008 1.00 0.78 H new ATOM 0 HG11 VAL A 18 -7.088 6.118 -5.876 1.00 0.84 H new ATOM 0 HG12 VAL A 18 -5.465 5.598 -6.390 1.00 0.84 H new ATOM 0 HG13 VAL A 18 -6.309 4.725 -5.089 1.00 0.84 H new ATOM 0 HG21 VAL A 18 -7.490 7.085 -3.800 1.00 0.89 H new ATOM 0 HG22 VAL A 18 -6.648 5.819 -2.875 1.00 0.89 H new ATOM 0 HG23 VAL A 18 -6.194 7.526 -2.663 1.00 0.89 H new ATOM 290 N LEU A 19 -2.789 4.446 -4.956 1.00 0.56 N ATOM 291 CA LEU A 19 -2.368 3.103 -5.287 1.00 0.57 C ATOM 292 C LEU A 19 -0.961 2.857 -4.779 1.00 0.46 C ATOM 293 O LEU A 19 -0.718 1.803 -4.218 1.00 0.48 O ATOM 294 CB LEU A 19 -2.511 2.869 -6.791 1.00 0.63 C ATOM 295 CG LEU A 19 -2.551 1.381 -7.156 1.00 0.74 C ATOM 296 CD1 LEU A 19 -3.446 1.201 -8.384 1.00 0.86 C ATOM 297 CD2 LEU A 19 -1.156 0.837 -7.486 1.00 0.77 C ATOM 0 H LEU A 19 -2.189 5.165 -5.360 1.00 0.56 H new ATOM 0 HA LEU A 19 -3.011 2.377 -4.790 1.00 0.57 H new ATOM 0 HB2 LEU A 19 -3.423 3.350 -7.145 1.00 0.63 H new ATOM 0 HB3 LEU A 19 -1.678 3.344 -7.309 1.00 0.63 H new ATOM 0 HG LEU A 19 -2.938 0.832 -6.297 1.00 0.74 H new ATOM 0 HD11 LEU A 19 -3.484 0.146 -8.655 1.00 0.86 H new ATOM 0 HD12 LEU A 19 -4.452 1.553 -8.156 1.00 0.86 H new ATOM 0 HD13 LEU A 19 -3.041 1.775 -9.217 1.00 0.86 H new ATOM 0 HD21 LEU A 19 -1.228 -0.221 -7.739 1.00 0.77 H new ATOM 0 HD22 LEU A 19 -0.743 1.385 -8.332 1.00 0.77 H new ATOM 0 HD23 LEU A 19 -0.504 0.959 -6.621 1.00 0.77 H new ATOM 309 N GLU A 20 -0.023 3.789 -4.937 1.00 0.38 N ATOM 310 CA GLU A 20 1.302 3.602 -4.360 1.00 0.35 C ATOM 311 C GLU A 20 1.225 3.743 -2.850 1.00 0.32 C ATOM 312 O GLU A 20 1.691 2.866 -2.142 1.00 0.30 O ATOM 313 CB GLU A 20 2.331 4.561 -4.965 1.00 0.37 C ATOM 314 CG GLU A 20 3.756 3.988 -5.009 1.00 0.51 C ATOM 315 CD GLU A 20 4.553 4.223 -3.724 1.00 2.18 C ATOM 316 OE1 GLU A 20 4.939 5.392 -3.503 1.00 3.23 O ATOM 317 OE2 GLU A 20 4.804 3.226 -3.015 1.00 3.38 O ATOM 0 H GLU A 20 -0.153 4.662 -5.448 1.00 0.38 H new ATOM 0 HA GLU A 20 1.644 2.596 -4.601 1.00 0.35 H new ATOM 0 HB2 GLU A 20 2.022 4.821 -5.977 1.00 0.37 H new ATOM 0 HB3 GLU A 20 2.338 5.485 -4.387 1.00 0.37 H new ATOM 0 HG2 GLU A 20 3.702 2.917 -5.202 1.00 0.51 H new ATOM 0 HG3 GLU A 20 4.292 4.435 -5.846 1.00 0.51 H new ATOM 324 N MET A 21 0.602 4.806 -2.341 1.00 0.36 N ATOM 325 CA MET A 21 0.517 4.997 -0.903 1.00 0.42 C ATOM 326 C MET A 21 -0.378 3.924 -0.321 1.00 0.44 C ATOM 327 O MET A 21 -0.013 3.294 0.660 1.00 0.44 O ATOM 328 CB MET A 21 -0.039 6.368 -0.517 1.00 0.53 C ATOM 329 CG MET A 21 0.770 6.989 0.621 1.00 0.65 C ATOM 330 SD MET A 21 -0.055 8.383 1.437 1.00 2.18 S ATOM 331 CE MET A 21 -0.751 9.226 -0.007 1.00 2.33 C ATOM 0 H MET A 21 0.156 5.535 -2.898 1.00 0.36 H new ATOM 0 HA MET A 21 1.530 4.933 -0.505 1.00 0.42 H new ATOM 0 HB2 MET A 21 -0.020 7.029 -1.384 1.00 0.53 H new ATOM 0 HB3 MET A 21 -1.081 6.269 -0.214 1.00 0.53 H new ATOM 0 HG2 MET A 21 0.982 6.220 1.364 1.00 0.65 H new ATOM 0 HG3 MET A 21 1.729 7.327 0.229 1.00 0.65 H new ATOM 0 HE1 MET A 21 -1.043 10.239 0.269 1.00 2.33 H new ATOM 0 HE2 MET A 21 -0.004 9.267 -0.799 1.00 2.33 H new ATOM 0 HE3 MET A 21 -1.625 8.680 -0.361 1.00 2.33 H new ATOM 341 N ALA A 22 -1.560 3.715 -0.906 1.00 0.51 N ATOM 342 CA ALA A 22 -2.454 2.692 -0.373 1.00 0.61 C ATOM 343 C ALA A 22 -1.784 1.316 -0.387 1.00 0.53 C ATOM 344 O ALA A 22 -1.850 0.576 0.592 1.00 0.55 O ATOM 345 CB ALA A 22 -3.769 2.648 -1.146 1.00 0.73 C ATOM 0 H ALA A 22 -1.909 4.222 -1.720 1.00 0.51 H new ATOM 0 HA ALA A 22 -2.675 2.958 0.661 1.00 0.61 H new ATOM 0 HB1 ALA A 22 -4.413 1.876 -0.725 1.00 0.73 H new ATOM 0 HB2 ALA A 22 -4.266 3.615 -1.073 1.00 0.73 H new ATOM 0 HB3 ALA A 22 -3.568 2.421 -2.193 1.00 0.73 H new ATOM 351 N ARG A 23 -1.148 0.948 -1.504 1.00 0.48 N ATOM 352 CA ARG A 23 -0.549 -0.372 -1.621 1.00 0.48 C ATOM 353 C ARG A 23 0.643 -0.499 -0.692 1.00 0.35 C ATOM 354 O ARG A 23 0.895 -1.588 -0.200 1.00 0.36 O ATOM 355 CB ARG A 23 -0.148 -0.685 -3.065 1.00 0.55 C ATOM 356 CG ARG A 23 0.306 -2.136 -3.213 1.00 1.23 C ATOM 357 CD ARG A 23 0.569 -2.460 -4.689 1.00 1.40 C ATOM 358 NE ARG A 23 2.005 -2.603 -4.978 1.00 2.16 N ATOM 359 CZ ARG A 23 2.709 -3.736 -4.850 1.00 3.05 C ATOM 360 NH1 ARG A 23 2.133 -4.831 -4.352 1.00 3.64 N ATOM 361 NH2 ARG A 23 3.990 -3.774 -5.223 1.00 4.23 N ATOM 0 H ARG A 23 -1.039 1.541 -2.326 1.00 0.48 H new ATOM 0 HA ARG A 23 -1.301 -1.104 -1.325 1.00 0.48 H new ATOM 0 HB2 ARG A 23 -0.992 -0.496 -3.728 1.00 0.55 H new ATOM 0 HB3 ARG A 23 0.656 -0.017 -3.374 1.00 0.55 H new ATOM 0 HG2 ARG A 23 1.211 -2.303 -2.629 1.00 1.23 H new ATOM 0 HG3 ARG A 23 -0.457 -2.806 -2.816 1.00 1.23 H new ATOM 0 HD2 ARG A 23 0.053 -3.383 -4.955 1.00 1.40 H new ATOM 0 HD3 ARG A 23 0.151 -1.670 -5.313 1.00 1.40 H new ATOM 0 HE ARG A 23 2.504 -1.774 -5.301 1.00 2.16 H new ATOM 0 HH11 ARG A 23 1.154 -4.808 -4.067 1.00 3.64 H new ATOM 0 HH12 ARG A 23 2.672 -5.692 -4.256 1.00 3.64 H new ATOM 0 HH21 ARG A 23 4.435 -2.940 -5.606 1.00 4.23 H new ATOM 0 HH22 ARG A 23 4.524 -4.637 -5.125 1.00 4.23 H new ATOM 375 N ALA A 24 1.389 0.577 -0.473 1.00 0.29 N ATOM 376 CA ALA A 24 2.535 0.605 0.409 1.00 0.27 C ATOM 377 C ALA A 24 2.074 0.372 1.837 1.00 0.27 C ATOM 378 O ALA A 24 2.585 -0.520 2.490 1.00 0.22 O ATOM 379 CB ALA A 24 3.280 1.934 0.297 1.00 0.34 C ATOM 0 H ALA A 24 1.203 1.475 -0.919 1.00 0.29 H new ATOM 0 HA ALA A 24 3.225 -0.186 0.117 1.00 0.27 H new ATOM 0 HB1 ALA A 24 4.137 1.929 0.970 1.00 0.34 H new ATOM 0 HB2 ALA A 24 3.625 2.073 -0.728 1.00 0.34 H new ATOM 0 HB3 ALA A 24 2.611 2.750 0.568 1.00 0.34 H new ATOM 385 N GLU A 25 1.099 1.142 2.314 1.00 0.37 N ATOM 386 CA GLU A 25 0.543 1.050 3.655 1.00 0.46 C ATOM 387 C GLU A 25 -0.056 -0.337 3.876 1.00 0.42 C ATOM 388 O GLU A 25 0.000 -0.888 4.966 1.00 0.44 O ATOM 389 CB GLU A 25 -0.509 2.149 3.851 1.00 0.61 C ATOM 390 CG GLU A 25 -0.845 2.398 5.327 1.00 0.94 C ATOM 391 CD GLU A 25 0.298 3.113 6.051 1.00 2.83 C ATOM 392 OE1 GLU A 25 1.314 2.436 6.330 1.00 4.09 O ATOM 393 OE2 GLU A 25 0.148 4.329 6.303 1.00 3.78 O ATOM 0 H GLU A 25 0.661 1.873 1.754 1.00 0.37 H new ATOM 0 HA GLU A 25 1.333 1.196 4.392 1.00 0.46 H new ATOM 0 HB2 GLU A 25 -0.147 3.075 3.405 1.00 0.61 H new ATOM 0 HB3 GLU A 25 -1.419 1.873 3.318 1.00 0.61 H new ATOM 0 HG2 GLU A 25 -1.753 2.997 5.398 1.00 0.94 H new ATOM 0 HG3 GLU A 25 -1.051 1.448 5.820 1.00 0.94 H new ATOM 400 N GLN A 26 -0.610 -0.942 2.830 1.00 0.43 N ATOM 401 CA GLN A 26 -1.073 -2.311 2.861 1.00 0.46 C ATOM 402 C GLN A 26 0.104 -3.266 2.951 1.00 0.36 C ATOM 403 O GLN A 26 0.058 -4.224 3.721 1.00 0.35 O ATOM 404 CB GLN A 26 -1.976 -2.588 1.653 1.00 0.59 C ATOM 405 CG GLN A 26 -2.397 -4.058 1.494 1.00 0.72 C ATOM 406 CD GLN A 26 -1.398 -4.885 0.678 1.00 1.92 C ATOM 407 OE1 GLN A 26 -1.338 -4.781 -0.542 1.00 3.05 O ATOM 408 NE2 GLN A 26 -0.607 -5.729 1.327 1.00 3.13 N ATOM 0 H GLN A 26 -0.748 -0.483 1.929 1.00 0.43 H new ATOM 0 HA GLN A 26 -1.676 -2.475 3.754 1.00 0.46 H new ATOM 0 HB2 GLN A 26 -2.873 -1.974 1.737 1.00 0.59 H new ATOM 0 HB3 GLN A 26 -1.457 -2.272 0.748 1.00 0.59 H new ATOM 0 HG2 GLN A 26 -2.510 -4.506 2.481 1.00 0.72 H new ATOM 0 HG3 GLN A 26 -3.374 -4.100 1.012 1.00 0.72 H new ATOM 0 HE21 GLN A 26 -0.667 -5.806 2.342 1.00 3.13 H new ATOM 0 HE22 GLN A 26 0.061 -6.301 0.811 1.00 3.13 H new ATOM 417 N LEU A 27 1.157 -3.051 2.167 1.00 0.31 N ATOM 418 CA LEU A 27 2.305 -3.936 2.210 1.00 0.29 C ATOM 419 C LEU A 27 3.032 -3.750 3.532 1.00 0.22 C ATOM 420 O LEU A 27 3.727 -4.654 3.960 1.00 0.26 O ATOM 421 CB LEU A 27 3.276 -3.691 1.039 1.00 0.34 C ATOM 422 CG LEU A 27 3.417 -4.944 0.159 1.00 0.49 C ATOM 423 CD1 LEU A 27 2.358 -4.948 -0.946 1.00 0.87 C ATOM 424 CD2 LEU A 27 4.802 -5.003 -0.488 1.00 0.74 C ATOM 0 H LEU A 27 1.234 -2.280 1.504 1.00 0.31 H new ATOM 0 HA LEU A 27 1.941 -4.959 2.118 1.00 0.29 H new ATOM 0 HB2 LEU A 27 2.917 -2.858 0.435 1.00 0.34 H new ATOM 0 HB3 LEU A 27 4.253 -3.405 1.428 1.00 0.34 H new ATOM 0 HG LEU A 27 3.280 -5.813 0.802 1.00 0.49 H new ATOM 0 HD11 LEU A 27 2.474 -5.842 -1.558 1.00 0.87 H new ATOM 0 HD12 LEU A 27 1.364 -4.942 -0.498 1.00 0.87 H new ATOM 0 HD13 LEU A 27 2.480 -4.063 -1.570 1.00 0.87 H new ATOM 0 HD21 LEU A 27 4.877 -5.898 -1.105 1.00 0.74 H new ATOM 0 HD22 LEU A 27 4.951 -4.120 -1.109 1.00 0.74 H new ATOM 0 HD23 LEU A 27 5.566 -5.033 0.289 1.00 0.74 H new ATOM 436 N ALA A 28 2.898 -2.588 4.167 1.00 0.21 N ATOM 437 CA ALA A 28 3.693 -2.187 5.310 1.00 0.27 C ATOM 438 C ALA A 28 3.020 -2.742 6.548 1.00 0.29 C ATOM 439 O ALA A 28 3.631 -3.466 7.327 1.00 0.28 O ATOM 440 CB ALA A 28 3.809 -0.662 5.372 1.00 0.37 C ATOM 0 H ALA A 28 2.213 -1.885 3.888 1.00 0.21 H new ATOM 0 HA ALA A 28 4.708 -2.578 5.234 1.00 0.27 H new ATOM 0 HB1 ALA A 28 4.409 -0.378 6.236 1.00 0.37 H new ATOM 0 HB2 ALA A 28 4.286 -0.296 4.463 1.00 0.37 H new ATOM 0 HB3 ALA A 28 2.815 -0.225 5.461 1.00 0.37 H new ATOM 446 N GLN A 29 1.726 -2.473 6.696 1.00 0.38 N ATOM 447 CA GLN A 29 0.928 -3.070 7.746 1.00 0.47 C ATOM 448 C GLN A 29 0.968 -4.593 7.625 1.00 0.36 C ATOM 449 O GLN A 29 1.031 -5.284 8.633 1.00 0.36 O ATOM 450 CB GLN A 29 -0.499 -2.513 7.721 1.00 0.68 C ATOM 451 CG GLN A 29 -1.346 -3.143 8.836 1.00 0.79 C ATOM 452 CD GLN A 29 -2.608 -2.335 9.116 1.00 1.65 C ATOM 453 OE1 GLN A 29 -2.572 -1.348 9.838 1.00 2.89 O ATOM 454 NE2 GLN A 29 -3.751 -2.740 8.576 1.00 2.19 N ATOM 0 H GLN A 29 1.208 -1.836 6.090 1.00 0.38 H new ATOM 0 HA GLN A 29 1.347 -2.809 8.718 1.00 0.47 H new ATOM 0 HB2 GLN A 29 -0.474 -1.430 7.844 1.00 0.68 H new ATOM 0 HB3 GLN A 29 -0.956 -2.714 6.752 1.00 0.68 H new ATOM 0 HG2 GLN A 29 -1.621 -4.159 8.553 1.00 0.79 H new ATOM 0 HG3 GLN A 29 -0.752 -3.215 9.747 1.00 0.79 H new ATOM 0 HE21 GLN A 29 -3.768 -3.565 7.976 1.00 2.19 H new ATOM 0 HE22 GLN A 29 -4.613 -2.227 8.761 1.00 2.19 H new ATOM 463 N GLN A 30 0.968 -5.143 6.411 1.00 0.34 N ATOM 464 CA GLN A 30 0.925 -6.582 6.202 1.00 0.38 C ATOM 465 C GLN A 30 2.321 -7.168 5.976 1.00 0.34 C ATOM 466 O GLN A 30 2.456 -8.353 5.674 1.00 0.68 O ATOM 467 CB GLN A 30 0.014 -6.889 5.020 1.00 0.63 C ATOM 468 CG GLN A 30 -0.610 -8.285 5.142 1.00 0.86 C ATOM 469 CD GLN A 30 -0.671 -8.971 3.786 1.00 1.57 C ATOM 470 OE1 GLN A 30 -1.719 -9.065 3.162 1.00 2.64 O ATOM 471 NE2 GLN A 30 0.473 -9.440 3.306 1.00 2.87 N ATOM 0 H GLN A 30 0.998 -4.600 5.548 1.00 0.34 H new ATOM 0 HA GLN A 30 0.528 -7.050 7.103 1.00 0.38 H new ATOM 0 HB2 GLN A 30 -0.776 -6.140 4.963 1.00 0.63 H new ATOM 0 HB3 GLN A 30 0.584 -6.823 4.093 1.00 0.63 H new ATOM 0 HG2 GLN A 30 -0.025 -8.890 5.835 1.00 0.86 H new ATOM 0 HG3 GLN A 30 -1.614 -8.204 5.559 1.00 0.86 H new ATOM 0 HE21 GLN A 30 1.331 -9.347 3.850 1.00 2.87 H new ATOM 0 HE22 GLN A 30 0.495 -9.894 2.393 1.00 2.87 H new ATOM 480 N ALA A 31 3.351 -6.340 6.130 1.00 0.21 N ATOM 481 CA ALA A 31 4.730 -6.753 6.282 1.00 0.29 C ATOM 482 C ALA A 31 5.027 -6.909 7.761 1.00 0.28 C ATOM 483 O ALA A 31 5.565 -7.926 8.160 1.00 0.35 O ATOM 484 CB ALA A 31 5.696 -5.728 5.682 1.00 0.36 C ATOM 0 H ALA A 31 3.236 -5.327 6.152 1.00 0.21 H new ATOM 0 HA ALA A 31 4.869 -7.696 5.753 1.00 0.29 H new ATOM 0 HB1 ALA A 31 6.721 -6.073 5.815 1.00 0.36 H new ATOM 0 HB2 ALA A 31 5.488 -5.611 4.618 1.00 0.36 H new ATOM 0 HB3 ALA A 31 5.567 -4.769 6.184 1.00 0.36 H new ATOM 490 N HIS A 32 4.718 -5.898 8.571 1.00 0.27 N ATOM 491 CA HIS A 32 5.116 -5.803 9.958 1.00 0.36 C ATOM 492 C HIS A 32 4.127 -6.546 10.825 1.00 0.29 C ATOM 493 O HIS A 32 4.546 -7.254 11.723 1.00 0.32 O ATOM 494 CB HIS A 32 5.244 -4.336 10.399 1.00 0.53 C ATOM 495 CG HIS A 32 6.560 -4.019 11.070 1.00 0.78 C ATOM 496 ND1 HIS A 32 6.757 -3.092 12.072 1.00 1.00 N ATOM 497 CD2 HIS A 32 7.777 -4.590 10.798 1.00 1.54 C ATOM 498 CE1 HIS A 32 8.063 -3.114 12.393 1.00 1.03 C ATOM 499 NE2 HIS A 32 8.724 -4.012 11.645 1.00 1.47 N ATOM 0 H HIS A 32 4.164 -5.099 8.261 1.00 0.27 H new ATOM 0 HA HIS A 32 6.098 -6.263 10.072 1.00 0.36 H new ATOM 0 HB2 HIS A 32 5.125 -3.692 9.528 1.00 0.53 H new ATOM 0 HB3 HIS A 32 4.430 -4.099 11.084 1.00 0.53 H new ATOM 0 HD2 HIS A 32 7.969 -5.353 10.058 1.00 1.54 H new ATOM 0 HE1 HIS A 32 8.519 -2.493 13.150 1.00 1.03 H new ATOM 0 HE2 HIS A 32 9.720 -4.229 11.687 1.00 1.47 H new ATOM 507 N SER A 33 2.827 -6.430 10.556 1.00 0.32 N ATOM 508 CA SER A 33 1.851 -7.261 11.256 1.00 0.43 C ATOM 509 C SER A 33 2.165 -8.722 10.956 1.00 0.37 C ATOM 510 O SER A 33 2.290 -9.546 11.861 1.00 0.38 O ATOM 511 CB SER A 33 0.414 -6.897 10.861 1.00 0.60 C ATOM 512 OG SER A 33 -0.518 -7.509 11.729 1.00 0.81 O ATOM 0 H SER A 33 2.432 -5.783 9.873 1.00 0.32 H new ATOM 0 HA SER A 33 1.923 -7.086 12.329 1.00 0.43 H new ATOM 0 HB2 SER A 33 0.288 -5.815 10.890 1.00 0.60 H new ATOM 0 HB3 SER A 33 0.223 -7.213 9.835 1.00 0.60 H new ATOM 0 HG SER A 33 -1.427 -7.262 11.460 1.00 0.81 H new ATOM 518 N ASN A 34 2.318 -9.037 9.670 1.00 0.39 N ATOM 519 CA ASN A 34 2.582 -10.403 9.243 1.00 0.46 C ATOM 520 C ASN A 34 3.908 -10.902 9.803 1.00 0.40 C ATOM 521 O ASN A 34 3.992 -12.022 10.273 1.00 0.48 O ATOM 522 CB ASN A 34 2.537 -10.503 7.717 1.00 0.67 C ATOM 523 CG ASN A 34 2.477 -11.945 7.231 1.00 0.99 C ATOM 524 OD1 ASN A 34 2.236 -12.868 7.994 1.00 1.15 O ATOM 525 ND2 ASN A 34 2.654 -12.156 5.935 1.00 1.91 N ATOM 0 H ASN A 34 2.263 -8.361 8.908 1.00 0.39 H new ATOM 0 HA ASN A 34 1.800 -11.050 9.642 1.00 0.46 H new ATOM 0 HB2 ASN A 34 1.667 -9.961 7.346 1.00 0.67 H new ATOM 0 HB3 ASN A 34 3.418 -10.018 7.298 1.00 0.67 H new ATOM 0 HD21 ASN A 34 2.590 -13.102 5.559 1.00 1.91 H new ATOM 0 HD22 ASN A 34 2.854 -11.372 5.313 1.00 1.91 H new ATOM 532 N ARG A 35 4.946 -10.070 9.803 1.00 0.34 N ATOM 533 CA ARG A 35 6.260 -10.377 10.326 1.00 0.45 C ATOM 534 C ARG A 35 6.201 -10.512 11.823 1.00 0.41 C ATOM 535 O ARG A 35 7.005 -11.248 12.347 1.00 0.51 O ATOM 536 CB ARG A 35 7.308 -9.318 9.934 1.00 0.56 C ATOM 537 CG ARG A 35 8.635 -9.444 10.698 1.00 1.43 C ATOM 538 CD ARG A 35 9.699 -8.500 10.123 1.00 1.75 C ATOM 539 NE ARG A 35 10.587 -9.190 9.175 1.00 2.58 N ATOM 540 CZ ARG A 35 11.456 -8.593 8.350 1.00 3.27 C ATOM 541 NH1 ARG A 35 11.506 -7.262 8.273 1.00 3.21 N ATOM 542 NH2 ARG A 35 12.280 -9.331 7.605 1.00 4.71 N ATOM 0 H ARG A 35 4.885 -9.126 9.421 1.00 0.34 H new ATOM 0 HA ARG A 35 6.572 -11.323 9.883 1.00 0.45 H new ATOM 0 HB2 ARG A 35 7.507 -9.396 8.865 1.00 0.56 H new ATOM 0 HB3 ARG A 35 6.891 -8.326 10.110 1.00 0.56 H new ATOM 0 HG2 ARG A 35 8.474 -9.216 11.752 1.00 1.43 H new ATOM 0 HG3 ARG A 35 8.991 -10.473 10.646 1.00 1.43 H new ATOM 0 HD2 ARG A 35 9.211 -7.665 9.621 1.00 1.75 H new ATOM 0 HD3 ARG A 35 10.291 -8.081 10.937 1.00 1.75 H new ATOM 0 HE ARG A 35 10.536 -10.208 9.144 1.00 2.58 H new ATOM 0 HH11 ARG A 35 10.880 -6.694 8.844 1.00 3.21 H new ATOM 0 HH12 ARG A 35 12.170 -6.812 7.643 1.00 3.21 H new ATOM 0 HH21 ARG A 35 12.247 -10.349 7.664 1.00 4.71 H new ATOM 0 HH22 ARG A 35 12.943 -8.878 6.976 1.00 4.71 H new ATOM 556 N LYS A 36 5.327 -9.818 12.537 1.00 0.35 N ATOM 557 CA LYS A 36 5.315 -9.942 13.985 1.00 0.43 C ATOM 558 C LYS A 36 4.701 -11.283 14.366 1.00 0.31 C ATOM 559 O LYS A 36 5.218 -12.006 15.212 1.00 0.38 O ATOM 560 CB LYS A 36 4.621 -8.761 14.648 1.00 0.58 C ATOM 561 CG LYS A 36 5.302 -8.404 15.975 1.00 0.80 C ATOM 562 CD LYS A 36 4.768 -7.071 16.507 1.00 1.40 C ATOM 563 CE LYS A 36 5.551 -6.678 17.764 1.00 2.05 C ATOM 564 NZ LYS A 36 5.192 -5.323 18.234 1.00 2.81 N ATOM 0 H LYS A 36 4.633 -9.179 12.149 1.00 0.35 H new ATOM 0 HA LYS A 36 6.339 -9.919 14.359 1.00 0.43 H new ATOM 0 HB2 LYS A 36 4.642 -7.900 13.980 1.00 0.58 H new ATOM 0 HB3 LYS A 36 3.573 -9.002 14.825 1.00 0.58 H new ATOM 0 HG2 LYS A 36 5.124 -9.192 16.706 1.00 0.80 H new ATOM 0 HG3 LYS A 36 6.381 -8.340 15.832 1.00 0.80 H new ATOM 0 HD2 LYS A 36 4.867 -6.297 15.746 1.00 1.40 H new ATOM 0 HD3 LYS A 36 3.706 -7.157 16.738 1.00 1.40 H new ATOM 0 HE2 LYS A 36 5.354 -7.401 18.556 1.00 2.05 H new ATOM 0 HE3 LYS A 36 6.620 -6.718 17.554 1.00 2.05 H new ATOM 0 HZ1 LYS A 36 5.743 -5.094 19.086 1.00 2.81 H new ATOM 0 HZ2 LYS A 36 5.403 -4.630 17.488 1.00 2.81 H new ATOM 0 HZ3 LYS A 36 4.177 -5.291 18.459 1.00 2.81 H new ATOM 578 N LEU A 37 3.587 -11.625 13.720 1.00 0.25 N ATOM 579 CA LEU A 37 2.932 -12.909 13.953 1.00 0.29 C ATOM 580 C LEU A 37 3.835 -14.055 13.496 1.00 0.24 C ATOM 581 O LEU A 37 4.010 -15.046 14.198 1.00 0.29 O ATOM 582 CB LEU A 37 1.564 -12.976 13.244 1.00 0.49 C ATOM 583 CG LEU A 37 0.380 -12.738 14.202 1.00 1.57 C ATOM 584 CD1 LEU A 37 -0.127 -11.295 14.126 1.00 2.58 C ATOM 585 CD2 LEU A 37 -0.774 -13.683 13.859 1.00 2.02 C ATOM 0 H LEU A 37 3.121 -11.032 13.033 1.00 0.25 H new ATOM 0 HA LEU A 37 2.755 -13.010 15.024 1.00 0.29 H new ATOM 0 HB2 LEU A 37 1.536 -12.232 12.448 1.00 0.49 H new ATOM 0 HB3 LEU A 37 1.452 -13.952 12.772 1.00 0.49 H new ATOM 0 HG LEU A 37 0.738 -12.931 15.213 1.00 1.57 H new ATOM 0 HD11 LEU A 37 -0.962 -11.166 14.815 1.00 2.58 H new ATOM 0 HD12 LEU A 37 0.678 -10.612 14.398 1.00 2.58 H new ATOM 0 HD13 LEU A 37 -0.458 -11.079 13.110 1.00 2.58 H new ATOM 0 HD21 LEU A 37 -1.605 -13.506 14.542 1.00 2.02 H new ATOM 0 HD22 LEU A 37 -1.101 -13.501 12.835 1.00 2.02 H new ATOM 0 HD23 LEU A 37 -0.439 -14.716 13.955 1.00 2.02 H new ATOM 597 N MET A 38 4.403 -13.929 12.306 1.00 0.32 N ATOM 598 CA MET A 38 5.232 -14.940 11.671 1.00 0.50 C ATOM 599 C MET A 38 6.520 -15.101 12.450 1.00 0.57 C ATOM 600 O MET A 38 6.987 -16.216 12.656 1.00 0.70 O ATOM 601 CB MET A 38 5.496 -14.542 10.223 1.00 0.64 C ATOM 602 CG MET A 38 6.397 -15.532 9.484 1.00 0.83 C ATOM 603 SD MET A 38 8.159 -15.105 9.541 1.00 1.76 S ATOM 604 CE MET A 38 8.833 -16.537 8.665 1.00 2.08 C ATOM 0 H MET A 38 4.295 -13.090 11.737 1.00 0.32 H new ATOM 0 HA MET A 38 4.719 -15.902 11.669 1.00 0.50 H new ATOM 0 HB2 MET A 38 4.546 -14.461 9.696 1.00 0.64 H new ATOM 0 HB3 MET A 38 5.957 -13.555 10.202 1.00 0.64 H new ATOM 0 HG2 MET A 38 6.259 -16.524 9.914 1.00 0.83 H new ATOM 0 HG3 MET A 38 6.080 -15.589 8.443 1.00 0.83 H new ATOM 0 HE1 MET A 38 9.918 -16.448 8.602 1.00 2.08 H new ATOM 0 HE2 MET A 38 8.574 -17.448 9.204 1.00 2.08 H new ATOM 0 HE3 MET A 38 8.414 -16.579 7.660 1.00 2.08 H new ATOM 614 N GLU A 39 7.061 -13.981 12.926 1.00 0.54 N ATOM 615 CA GLU A 39 8.236 -14.008 13.797 1.00 0.68 C ATOM 616 C GLU A 39 7.963 -14.864 15.032 1.00 0.71 C ATOM 617 O GLU A 39 8.887 -15.464 15.577 1.00 0.87 O ATOM 618 CB GLU A 39 8.648 -12.577 14.157 1.00 0.73 C ATOM 619 CG GLU A 39 9.770 -12.439 15.188 1.00 0.99 C ATOM 620 CD GLU A 39 10.195 -10.970 15.286 1.00 1.85 C ATOM 621 OE1 GLU A 39 9.388 -10.165 15.803 1.00 2.46 O ATOM 622 OE2 GLU A 39 11.311 -10.660 14.810 1.00 2.93 O ATOM 0 H GLU A 39 6.706 -13.046 12.724 1.00 0.54 H new ATOM 0 HA GLU A 39 9.073 -14.468 13.271 1.00 0.68 H new ATOM 0 HB2 GLU A 39 8.957 -12.069 13.244 1.00 0.73 H new ATOM 0 HB3 GLU A 39 7.770 -12.051 14.533 1.00 0.73 H new ATOM 0 HG2 GLU A 39 9.431 -12.796 16.160 1.00 0.99 H new ATOM 0 HG3 GLU A 39 10.621 -13.057 14.900 1.00 0.99 H new ATOM 629 N ILE A 40 6.703 -14.954 15.469 1.00 0.59 N ATOM 630 CA ILE A 40 6.384 -15.792 16.619 1.00 0.66 C ATOM 631 C ILE A 40 6.472 -17.265 16.238 1.00 0.68 C ATOM 632 O ILE A 40 7.025 -18.075 16.981 1.00 0.79 O ATOM 633 CB ILE A 40 5.024 -15.413 17.241 1.00 0.69 C ATOM 634 CG1 ILE A 40 5.223 -15.096 18.735 1.00 0.85 C ATOM 635 CG2 ILE A 40 3.888 -16.441 17.086 1.00 0.72 C ATOM 636 CD1 ILE A 40 5.866 -16.234 19.543 1.00 0.98 C ATOM 0 H ILE A 40 5.908 -14.469 15.053 1.00 0.59 H new ATOM 0 HA ILE A 40 7.125 -15.613 17.398 1.00 0.66 H new ATOM 0 HB ILE A 40 4.690 -14.547 16.670 1.00 0.69 H new ATOM 0 HG12 ILE A 40 5.845 -14.205 18.826 1.00 0.85 H new ATOM 0 HG13 ILE A 40 4.255 -14.855 19.175 1.00 0.85 H new ATOM 0 HG21 ILE A 40 2.985 -16.060 17.564 1.00 0.72 H new ATOM 0 HG22 ILE A 40 3.694 -16.612 16.027 1.00 0.72 H new ATOM 0 HG23 ILE A 40 4.180 -17.380 17.557 1.00 0.72 H new ATOM 0 HD11 ILE A 40 5.970 -15.928 20.584 1.00 0.98 H new ATOM 0 HD12 ILE A 40 5.235 -17.121 19.487 1.00 0.98 H new ATOM 0 HD13 ILE A 40 6.850 -16.461 19.132 1.00 0.98 H new ATOM 648 N ILE A 41 5.906 -17.626 15.087 1.00 0.63 N ATOM 649 CA ILE A 41 5.906 -19.004 14.602 1.00 0.72 C ATOM 650 C ILE A 41 7.211 -19.276 13.840 1.00 0.84 C ATOM 651 O ILE A 41 7.217 -19.736 12.702 1.00 1.00 O ATOM 652 CB ILE A 41 4.600 -19.286 13.827 1.00 0.70 C ATOM 653 CG1 ILE A 41 4.508 -20.745 13.344 1.00 1.90 C ATOM 654 CG2 ILE A 41 4.373 -18.303 12.672 1.00 1.45 C ATOM 655 CD1 ILE A 41 3.054 -21.202 13.182 1.00 2.27 C ATOM 0 H ILE A 41 5.434 -16.970 14.465 1.00 0.63 H new ATOM 0 HA ILE A 41 5.901 -19.722 15.422 1.00 0.72 H new ATOM 0 HB ILE A 41 3.793 -19.129 14.542 1.00 0.70 H new ATOM 0 HG12 ILE A 41 5.029 -20.846 12.392 1.00 1.90 H new ATOM 0 HG13 ILE A 41 5.016 -21.396 14.056 1.00 1.90 H new ATOM 0 HG21 ILE A 41 3.441 -18.549 12.163 1.00 1.45 H new ATOM 0 HG22 ILE A 41 4.315 -17.288 13.064 1.00 1.45 H new ATOM 0 HG23 ILE A 41 5.201 -18.373 11.967 1.00 1.45 H new ATOM 0 HD11 ILE A 41 3.034 -22.237 12.840 1.00 2.27 H new ATOM 0 HD12 ILE A 41 2.540 -21.127 14.140 1.00 2.27 H new ATOM 0 HD13 ILE A 41 2.553 -20.568 12.451 1.00 2.27 H new HETATM 667 N NH2 A 42 8.347 -19.027 14.488 0.00 0.89 N TER 670 NH2 A 42