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 78:sc= 0.838 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= -1.57 (180deg=-2) USER MOD Single : A 26 GLN : amide:sc= 0.622 K(o=0.62,f=-7.6!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.077) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.546 K(o=-0.55,f=-1.8) 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 -24.281 20.103 -20.344 0.00 9.45 N ATOM 2 CA SER A 1 -23.497 20.547 -19.183 0.00 9.30 C ATOM 3 C SER A 1 -22.679 19.368 -18.684 0.00 8.27 C ATOM 4 O SER A 1 -23.114 18.635 -17.804 0.00 8.63 O ATOM 5 CB SER A 1 -24.426 21.107 -18.103 0.00 10.63 C ATOM 6 OG SER A 1 -25.714 20.538 -18.253 0.00 11.29 O ATOM 0 H1 SER A 1 -24.850 20.896 -20.703 0.00 9.45 H new ATOM 0 H2 SER A 1 -23.638 19.773 -21.091 0.00 9.45 H new ATOM 0 H3 SER A 1 -24.911 19.326 -20.061 0.00 9.45 H new ATOM 0 HA SER A 1 -22.816 21.352 -19.459 0.00 9.30 H new ATOM 0 HB2 SER A 1 -24.029 20.882 -17.113 0.00 10.63 H new ATOM 0 HB3 SER A 1 -24.484 22.192 -18.184 0.00 10.63 H new ATOM 0 HG SER A 1 -26.311 20.893 -17.562 0.00 11.29 H new ATOM 14 N GLU A 2 -21.517 19.159 -19.296 0.00 7.37 N ATOM 15 CA GLU A 2 -20.620 18.057 -18.998 0.00 6.62 C ATOM 16 C GLU A 2 -19.204 18.603 -19.150 0.00 5.83 C ATOM 17 O GLU A 2 -19.026 19.728 -19.620 0.00 6.09 O ATOM 18 CB GLU A 2 -20.865 16.888 -19.962 0.00 6.57 C ATOM 19 CG GLU A 2 -22.229 16.230 -19.727 0.00 7.63 C ATOM 20 CD GLU A 2 -22.461 15.084 -20.710 0.00 7.80 C ATOM 21 OE1 GLU A 2 -22.041 13.952 -20.388 0.00 8.03 O ATOM 22 OE2 GLU A 2 -23.056 15.373 -21.773 0.00 8.24 O ATOM 0 H GLU A 2 -21.167 19.771 -20.033 0.00 7.37 H new ATOM 0 HA GLU A 2 -20.783 17.673 -17.991 0.00 6.62 H new ATOM 0 HB2 GLU A 2 -20.807 17.247 -20.990 0.00 6.57 H new ATOM 0 HB3 GLU A 2 -20.077 16.145 -19.839 0.00 6.57 H new ATOM 0 HG2 GLU A 2 -22.284 15.854 -18.705 0.00 7.63 H new ATOM 0 HG3 GLU A 2 -23.019 16.973 -19.836 0.00 7.63 H new ATOM 29 N GLU A 3 -18.202 17.820 -18.762 0.00 5.28 N ATOM 30 CA GLU A 3 -16.817 18.249 -18.707 0.00 4.95 C ATOM 31 C GLU A 3 -15.960 17.137 -19.308 0.00 4.44 C ATOM 32 O GLU A 3 -16.394 15.985 -19.357 0.00 4.50 O ATOM 33 CB GLU A 3 -16.446 18.538 -17.244 0.00 5.63 C ATOM 34 CG GLU A 3 -16.856 19.967 -16.866 0.00 6.54 C ATOM 35 CD GLU A 3 -16.754 20.204 -15.360 0.00 7.65 C ATOM 36 OE1 GLU A 3 -15.607 20.257 -14.865 0.00 8.39 O ATOM 37 OE2 GLU A 3 -17.826 20.335 -14.727 0.00 8.24 O ATOM 0 H GLU A 3 -18.337 16.851 -18.472 0.00 5.28 H new ATOM 0 HA GLU A 3 -16.651 19.163 -19.277 0.00 4.95 H new ATOM 0 HB2 GLU A 3 -16.943 17.824 -16.587 0.00 5.63 H new ATOM 0 HB3 GLU A 3 -15.373 18.410 -17.101 0.00 5.63 H new ATOM 0 HG2 GLU A 3 -16.219 20.679 -17.391 0.00 6.54 H new ATOM 0 HG3 GLU A 3 -17.879 20.151 -17.195 0.00 6.54 H new ATOM 44 N PRO A 4 -14.751 17.466 -19.784 0.00 4.04 N ATOM 45 CA PRO A 4 -13.810 16.478 -20.282 0.00 3.63 C ATOM 46 C PRO A 4 -13.352 15.585 -19.124 0.00 3.13 C ATOM 47 O PRO A 4 -13.628 15.894 -17.965 0.00 3.11 O ATOM 48 CB PRO A 4 -12.667 17.301 -20.890 0.00 3.51 C ATOM 49 CG PRO A 4 -12.693 18.599 -20.087 0.00 3.58 C ATOM 50 CD PRO A 4 -14.177 18.800 -19.797 0.00 4.06 C ATOM 0 HA PRO A 4 -14.231 15.804 -21.028 0.00 3.63 H new ATOM 0 HB2 PRO A 4 -11.709 16.789 -20.794 0.00 3.51 H new ATOM 0 HB3 PRO A 4 -12.826 17.484 -21.953 0.00 3.51 H new ATOM 0 HG2 PRO A 4 -12.111 18.516 -19.169 0.00 3.58 H new ATOM 0 HG3 PRO A 4 -12.277 19.432 -20.654 0.00 3.58 H new ATOM 0 HD2 PRO A 4 -14.326 19.301 -18.841 0.00 4.06 H new ATOM 0 HD3 PRO A 4 -14.646 19.422 -20.560 0.00 4.06 H new ATOM 58 N PRO A 5 -12.641 14.481 -19.402 0.00 2.82 N ATOM 59 CA PRO A 5 -12.207 13.527 -18.387 0.00 2.40 C ATOM 60 C PRO A 5 -10.987 14.020 -17.614 0.00 1.90 C ATOM 61 O PRO A 5 -9.958 13.351 -17.558 0.00 1.61 O ATOM 62 CB PRO A 5 -11.945 12.235 -19.172 0.00 2.46 C ATOM 63 CG PRO A 5 -11.468 12.754 -20.528 0.00 2.73 C ATOM 64 CD PRO A 5 -12.361 13.976 -20.736 0.00 3.03 C ATOM 0 HA PRO A 5 -12.955 13.377 -17.608 0.00 2.40 H new ATOM 0 HB2 PRO A 5 -11.191 11.614 -18.689 0.00 2.46 H new ATOM 0 HB3 PRO A 5 -12.846 11.628 -19.265 0.00 2.46 H new ATOM 0 HG2 PRO A 5 -10.411 13.020 -20.514 0.00 2.73 H new ATOM 0 HG3 PRO A 5 -11.600 12.014 -21.317 0.00 2.73 H new ATOM 0 HD2 PRO A 5 -11.860 14.729 -21.344 0.00 3.03 H new ATOM 0 HD3 PRO A 5 -13.281 13.707 -21.255 0.00 3.03 H new ATOM 72 N ILE A 6 -11.107 15.169 -16.950 1.00 1.93 N ATOM 73 CA ILE A 6 -9.986 15.808 -16.299 1.00 1.65 C ATOM 74 C ILE A 6 -9.554 14.981 -15.107 1.00 1.37 C ATOM 75 O ILE A 6 -8.375 14.727 -14.902 1.00 1.05 O ATOM 76 CB ILE A 6 -10.340 17.279 -15.996 1.00 1.99 C ATOM 77 CG1 ILE A 6 -9.111 18.205 -15.992 1.00 2.00 C ATOM 78 CG2 ILE A 6 -11.215 17.468 -14.748 1.00 2.21 C ATOM 79 CD1 ILE A 6 -8.213 18.124 -14.753 1.00 2.02 C ATOM 0 H ILE A 6 -11.987 15.675 -16.854 1.00 1.93 H new ATOM 0 HA ILE A 6 -9.111 15.851 -16.948 1.00 1.65 H new ATOM 0 HB ILE A 6 -10.962 17.589 -16.836 1.00 1.99 H new ATOM 0 HG12 ILE A 6 -8.506 17.977 -16.870 1.00 2.00 H new ATOM 0 HG13 ILE A 6 -9.455 19.234 -16.100 1.00 2.00 H new ATOM 0 HG21 ILE A 6 -11.419 18.529 -14.604 1.00 2.21 H new ATOM 0 HG22 ILE A 6 -12.155 16.932 -14.878 1.00 2.21 H new ATOM 0 HG23 ILE A 6 -10.693 17.077 -13.875 1.00 2.21 H new ATOM 0 HD11 ILE A 6 -7.380 18.819 -14.861 1.00 2.02 H new ATOM 0 HD12 ILE A 6 -8.791 18.385 -13.867 1.00 2.02 H new ATOM 0 HD13 ILE A 6 -7.828 17.110 -14.649 1.00 2.02 H new ATOM 91 N SER A 7 -10.524 14.488 -14.351 1.00 1.59 N ATOM 92 CA SER A 7 -10.274 13.650 -13.216 1.00 1.53 C ATOM 93 C SER A 7 -9.660 12.323 -13.594 1.00 1.24 C ATOM 94 O SER A 7 -8.947 11.726 -12.793 1.00 1.39 O ATOM 95 CB SER A 7 -11.596 13.471 -12.481 1.00 1.94 C ATOM 96 OG SER A 7 -11.987 14.694 -11.897 1.00 2.20 O ATOM 0 H SER A 7 -11.514 14.668 -14.521 1.00 1.59 H new ATOM 0 HA SER A 7 -9.538 14.126 -12.568 1.00 1.53 H new ATOM 0 HB2 SER A 7 -12.364 13.126 -13.173 1.00 1.94 H new ATOM 0 HB3 SER A 7 -11.494 12.706 -11.711 1.00 1.94 H new ATOM 0 HG SER A 7 -12.839 14.575 -11.427 1.00 2.20 H new ATOM 102 N LEU A 8 -9.937 11.853 -14.801 1.00 1.14 N ATOM 103 CA LEU A 8 -9.471 10.552 -15.232 1.00 1.06 C ATOM 104 C LEU A 8 -8.025 10.669 -15.708 1.00 0.83 C ATOM 105 O LEU A 8 -7.192 9.825 -15.391 1.00 0.84 O ATOM 106 CB LEU A 8 -10.422 10.006 -16.309 1.00 1.53 C ATOM 107 CG LEU A 8 -10.801 8.527 -16.134 1.00 2.01 C ATOM 108 CD1 LEU A 8 -9.607 7.598 -16.349 1.00 1.51 C ATOM 109 CD2 LEU A 8 -11.433 8.246 -14.766 1.00 3.89 C ATOM 0 H LEU A 8 -10.484 12.358 -15.498 1.00 1.14 H new ATOM 0 HA LEU A 8 -9.478 9.838 -14.409 1.00 1.06 H new ATOM 0 HB2 LEU A 8 -11.333 10.604 -16.308 1.00 1.53 H new ATOM 0 HB3 LEU A 8 -9.957 10.136 -17.286 1.00 1.53 H new ATOM 0 HG LEU A 8 -11.544 8.320 -16.904 1.00 2.01 H new ATOM 0 HD11 LEU A 8 -9.922 6.563 -16.215 1.00 1.51 H new ATOM 0 HD12 LEU A 8 -9.219 7.731 -17.359 1.00 1.51 H new ATOM 0 HD13 LEU A 8 -8.826 7.836 -15.626 1.00 1.51 H new ATOM 0 HD21 LEU A 8 -11.683 7.188 -14.691 1.00 3.89 H new ATOM 0 HD22 LEU A 8 -10.727 8.509 -13.978 1.00 3.89 H new ATOM 0 HD23 LEU A 8 -12.339 8.842 -14.655 1.00 3.89 H new ATOM 121 N ASP A 9 -7.709 11.748 -16.421 1.00 0.89 N ATOM 122 CA ASP A 9 -6.340 12.027 -16.835 1.00 0.91 C ATOM 123 C ASP A 9 -5.464 12.225 -15.596 1.00 0.61 C ATOM 124 O ASP A 9 -4.433 11.576 -15.428 1.00 0.78 O ATOM 125 CB ASP A 9 -6.321 13.257 -17.743 1.00 1.15 C ATOM 126 CG ASP A 9 -4.927 13.459 -18.326 1.00 1.73 C ATOM 127 OD1 ASP A 9 -4.482 12.540 -19.048 1.00 2.35 O ATOM 128 OD2 ASP A 9 -4.335 14.525 -18.050 1.00 2.82 O ATOM 0 H ASP A 9 -8.388 12.446 -16.724 1.00 0.89 H new ATOM 0 HA ASP A 9 -5.939 11.186 -17.401 1.00 0.91 H new ATOM 0 HB2 ASP A 9 -7.046 13.135 -18.548 1.00 1.15 H new ATOM 0 HB3 ASP A 9 -6.618 14.140 -17.178 1.00 1.15 H new ATOM 133 N LEU A 10 -5.933 13.069 -14.671 1.00 0.44 N ATOM 134 CA LEU A 10 -5.301 13.310 -13.386 1.00 0.63 C ATOM 135 C LEU A 10 -5.138 11.998 -12.629 1.00 0.73 C ATOM 136 O LEU A 10 -4.103 11.802 -12.007 1.00 1.11 O ATOM 137 CB LEU A 10 -6.095 14.354 -12.594 1.00 0.90 C ATOM 138 CG LEU A 10 -5.798 14.373 -11.085 1.00 2.64 C ATOM 139 CD1 LEU A 10 -4.344 14.723 -10.750 1.00 3.69 C ATOM 140 CD2 LEU A 10 -6.703 15.402 -10.406 1.00 3.25 C ATOM 0 H LEU A 10 -6.785 13.613 -14.807 1.00 0.44 H new ATOM 0 HA LEU A 10 -4.302 13.718 -13.538 1.00 0.63 H new ATOM 0 HB2 LEU A 10 -5.884 15.341 -13.005 1.00 0.90 H new ATOM 0 HB3 LEU A 10 -7.159 14.169 -12.739 1.00 0.90 H new ATOM 0 HG LEU A 10 -5.984 13.362 -10.723 1.00 2.64 H new ATOM 0 HD11 LEU A 10 -4.208 14.717 -9.668 1.00 3.69 H new ATOM 0 HD12 LEU A 10 -3.679 13.988 -11.203 1.00 3.69 H new ATOM 0 HD13 LEU A 10 -4.109 15.713 -11.140 1.00 3.69 H new ATOM 0 HD21 LEU A 10 -6.496 15.419 -9.336 1.00 3.25 H new ATOM 0 HD22 LEU A 10 -6.513 16.389 -10.828 1.00 3.25 H new ATOM 0 HD23 LEU A 10 -7.747 15.133 -10.569 1.00 3.25 H new ATOM 152 N THR A 11 -6.122 11.094 -12.671 1.00 0.57 N ATOM 153 CA THR A 11 -6.005 9.797 -12.015 1.00 0.75 C ATOM 154 C THR A 11 -4.720 9.079 -12.424 1.00 0.74 C ATOM 155 O THR A 11 -4.114 8.419 -11.587 1.00 0.88 O ATOM 156 CB THR A 11 -7.280 8.959 -12.214 1.00 0.88 C ATOM 157 OG1 THR A 11 -8.262 9.415 -11.311 1.00 1.05 O ATOM 158 CG2 THR A 11 -7.092 7.465 -11.954 1.00 1.25 C ATOM 0 H THR A 11 -7.008 11.241 -13.154 1.00 0.57 H new ATOM 0 HA THR A 11 -5.919 9.956 -10.940 1.00 0.75 H new ATOM 0 HB THR A 11 -7.564 9.081 -13.259 1.00 0.88 H new ATOM 0 HG1 THR A 11 -8.662 10.242 -11.653 1.00 1.05 H new ATOM 0 HG21 THR A 11 -8.037 6.946 -12.116 1.00 1.25 H new ATOM 0 HG22 THR A 11 -6.339 7.069 -12.635 1.00 1.25 H new ATOM 0 HG23 THR A 11 -6.766 7.313 -10.925 1.00 1.25 H new HETATM 166 N DPN A 12 -4.254 9.236 -13.663 1.00 0.63 N HETATM 167 CA DPN A 12 -2.949 8.744 -14.101 1.00 0.69 C HETATM 168 C DPN A 12 -1.832 9.147 -13.124 1.00 0.60 C HETATM 169 O DPN A 12 -1.019 8.322 -12.709 1.00 0.68 O HETATM 170 CB DPN A 12 -2.986 7.221 -14.319 1.00 0.97 C HETATM 171 CG DPN A 12 -4.281 6.646 -14.862 1.00 0.61 C HETATM 172 CD1 DPN A 12 -4.979 7.291 -15.899 1.00 1.88 C HETATM 173 CD2 DPN A 12 -4.802 5.465 -14.300 1.00 1.59 C HETATM 174 CE1 DPN A 12 -6.198 6.766 -16.358 1.00 1.96 C HETATM 175 CE2 DPN A 12 -6.020 4.938 -14.761 1.00 1.78 C HETATM 176 CZ DPN A 12 -6.721 5.591 -15.790 1.00 1.16 C HETATM 0 HZ DPN A 12 -7.668 5.187 -16.147 1.00 1.16 H new HETATM 0 HE2 DPN A 12 -6.421 4.025 -14.322 1.00 1.78 H new HETATM 0 HE1 DPN A 12 -6.740 7.271 -17.157 1.00 1.96 H new HETATM 0 HD2 DPN A 12 -4.258 4.957 -13.504 1.00 1.59 H new HETATM 0 HD1 DPN A 12 -4.574 8.199 -16.346 1.00 1.88 H new HETATM 0 HB3 DPN A 12 -2.181 6.955 -15.004 1.00 0.97 H new HETATM 0 HB2 DPN A 12 -2.769 6.735 -13.368 1.00 0.97 H new HETATM 0 HA DPN A 12 -2.720 9.215 -15.057 1.00 0.69 H new HETATM 0 H2 DPN A 12 -5.086 9.040 -14.220 1.00 0.63 H new ATOM 186 N HIS A 13 -1.767 10.423 -12.746 1.00 0.46 N ATOM 187 CA HIS A 13 -0.751 10.896 -11.812 1.00 0.42 C ATOM 188 C HIS A 13 -1.091 10.483 -10.377 1.00 0.35 C ATOM 189 O HIS A 13 -0.231 10.031 -9.625 1.00 0.32 O ATOM 190 CB HIS A 13 -0.580 12.416 -11.952 1.00 0.45 C ATOM 191 CG HIS A 13 0.852 12.855 -11.780 1.00 0.85 C ATOM 192 ND1 HIS A 13 1.857 12.679 -12.706 1.00 2.00 N ATOM 193 CD2 HIS A 13 1.388 13.503 -10.700 1.00 1.58 C ATOM 194 CE1 HIS A 13 2.978 13.215 -12.190 1.00 1.99 C ATOM 195 NE2 HIS A 13 2.742 13.729 -10.973 1.00 1.69 N ATOM 0 H HIS A 13 -2.407 11.147 -13.073 1.00 0.46 H new ATOM 0 HA HIS A 13 0.203 10.428 -12.055 1.00 0.42 H new ATOM 0 HB2 HIS A 13 -0.937 12.730 -12.933 1.00 0.45 H new ATOM 0 HB3 HIS A 13 -1.202 12.918 -11.211 1.00 0.45 H new ATOM 0 HD2 HIS A 13 0.862 13.788 -9.801 1.00 1.58 H new ATOM 0 HE1 HIS A 13 3.937 13.230 -12.687 1.00 1.99 H new ATOM 0 HE2 HIS A 13 3.417 14.193 -10.366 1.00 1.69 H new ATOM 203 N LEU A 14 -2.364 10.608 -9.997 1.00 0.40 N ATOM 204 CA LEU A 14 -2.902 10.341 -8.673 1.00 0.44 C ATOM 205 C LEU A 14 -2.905 8.836 -8.383 1.00 0.45 C ATOM 206 O LEU A 14 -3.115 8.423 -7.248 1.00 0.49 O ATOM 207 CB LEU A 14 -4.277 11.053 -8.563 1.00 0.70 C ATOM 208 CG LEU A 14 -5.417 10.266 -7.907 1.00 1.88 C ATOM 209 CD1 LEU A 14 -5.291 10.241 -6.381 1.00 2.47 C ATOM 210 CD2 LEU A 14 -6.774 10.904 -8.224 1.00 2.97 C ATOM 0 H LEU A 14 -3.085 10.917 -10.649 1.00 0.40 H new ATOM 0 HA LEU A 14 -2.274 10.753 -7.883 1.00 0.44 H new ATOM 0 HB2 LEU A 14 -4.136 11.977 -8.002 1.00 0.70 H new ATOM 0 HB3 LEU A 14 -4.594 11.335 -9.567 1.00 0.70 H new ATOM 0 HG LEU A 14 -5.351 9.254 -8.308 1.00 1.88 H new ATOM 0 HD11 LEU A 14 -6.119 9.673 -5.957 1.00 2.47 H new ATOM 0 HD12 LEU A 14 -4.348 9.771 -6.101 1.00 2.47 H new ATOM 0 HD13 LEU A 14 -5.316 11.261 -5.997 1.00 2.47 H new ATOM 0 HD21 LEU A 14 -7.567 10.328 -7.748 1.00 2.97 H new ATOM 0 HD22 LEU A 14 -6.792 11.927 -7.847 1.00 2.97 H new ATOM 0 HD23 LEU A 14 -6.929 10.912 -9.303 1.00 2.97 H new HETATM 222 N AIB A 15 -2.605 7.992 -9.371 1.00 0.48 N HETATM 223 CA AIB A 15 -2.368 6.570 -9.202 1.00 0.56 C HETATM 224 C AIB A 15 -1.187 6.384 -8.245 1.00 0.42 C HETATM 225 O AIB A 15 -1.156 5.456 -7.443 1.00 0.42 O HETATM 226 CB1 AIB A 15 -2.033 5.946 -10.560 1.00 0.70 C HETATM 227 CB2 AIB A 15 -3.660 5.897 -8.708 1.00 0.70 C HETATM 0 H AIB A 15 -2.519 8.296 -10.341 1.00 0.48 H new HETATM 0 HB11 AIB A 15 -1.855 4.878 -10.436 1.00 0.70 H new HETATM 0 HB12 AIB A 15 -2.867 6.097 -11.246 1.00 0.70 H new HETATM 0 HB13 AIB A 15 -1.139 6.418 -10.967 1.00 0.70 H new HETATM 0 HB21 AIB A 15 -3.487 4.828 -8.579 1.00 0.70 H new HETATM 0 HB22 AIB A 15 -3.956 6.334 -7.754 1.00 0.70 H new HETATM 0 HB23 AIB A 15 -4.453 6.051 -9.440 1.00 0.70 H new ATOM 235 N ARG A 16 -0.214 7.302 -8.264 1.00 0.34 N ATOM 236 CA ARG A 16 0.880 7.259 -7.300 1.00 0.31 C ATOM 237 C ARG A 16 0.452 7.671 -5.885 1.00 0.30 C ATOM 238 O ARG A 16 1.284 7.839 -5.003 1.00 0.60 O ATOM 239 CB ARG A 16 2.086 8.053 -7.831 1.00 0.40 C ATOM 240 CG ARG A 16 3.147 7.113 -8.412 1.00 0.69 C ATOM 241 CD ARG A 16 2.605 6.165 -9.490 1.00 0.79 C ATOM 242 NE ARG A 16 3.661 5.329 -10.086 1.00 1.20 N ATOM 243 CZ ARG A 16 4.204 4.227 -9.543 1.00 2.80 C ATOM 244 NH1 ARG A 16 3.933 3.867 -8.294 1.00 4.59 N ATOM 245 NH2 ARG A 16 5.036 3.473 -10.264 1.00 2.98 N ATOM 0 H ARG A 16 -0.165 8.073 -8.930 1.00 0.34 H new ATOM 0 HA ARG A 16 1.193 6.220 -7.193 1.00 0.31 H new ATOM 0 HB2 ARG A 16 1.756 8.754 -8.598 1.00 0.40 H new ATOM 0 HB3 ARG A 16 2.521 8.644 -7.025 1.00 0.40 H new ATOM 0 HG2 ARG A 16 3.955 7.709 -8.837 1.00 0.69 H new ATOM 0 HG3 ARG A 16 3.578 6.522 -7.604 1.00 0.69 H new ATOM 0 HD2 ARG A 16 1.840 5.523 -9.054 1.00 0.79 H new ATOM 0 HD3 ARG A 16 2.122 6.749 -10.274 1.00 0.79 H new ATOM 0 HE ARG A 16 4.014 5.614 -10.999 1.00 1.20 H new ATOM 0 HH11 ARG A 16 3.301 4.431 -7.726 1.00 4.59 H new ATOM 0 HH12 ARG A 16 4.357 3.026 -7.902 1.00 4.59 H new ATOM 0 HH21 ARG A 16 5.258 3.734 -11.225 1.00 2.98 H new ATOM 0 HH22 ARG A 16 5.450 2.636 -9.854 1.00 2.98 H new ATOM 259 N GLU A 17 -0.851 7.735 -5.638 1.00 0.29 N ATOM 260 CA GLU A 17 -1.481 7.947 -4.356 1.00 0.38 C ATOM 261 C GLU A 17 -2.392 6.737 -4.116 1.00 0.45 C ATOM 262 O GLU A 17 -2.161 5.915 -3.237 1.00 0.46 O ATOM 263 CB GLU A 17 -2.217 9.287 -4.408 1.00 0.51 C ATOM 264 CG GLU A 17 -1.765 10.296 -3.350 1.00 0.55 C ATOM 265 CD GLU A 17 -2.001 11.733 -3.822 1.00 1.65 C ATOM 266 OE1 GLU A 17 -3.148 12.018 -4.232 1.00 2.75 O ATOM 267 OE2 GLU A 17 -1.030 12.519 -3.775 1.00 2.60 O ATOM 0 H GLU A 17 -1.537 7.632 -6.386 1.00 0.29 H new ATOM 0 HA GLU A 17 -0.784 8.012 -3.521 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -2.077 9.727 -5.396 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -3.285 9.106 -4.288 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -2.308 10.121 -2.421 1.00 0.55 H new ATOM 0 HG3 GLU A 17 -0.707 10.150 -3.133 1.00 0.55 H new ATOM 274 N VAL A 18 -3.393 6.524 -4.960 1.00 0.53 N ATOM 275 CA VAL A 18 -4.407 5.516 -4.661 1.00 0.67 C ATOM 276 C VAL A 18 -3.918 4.101 -4.968 1.00 0.65 C ATOM 277 O VAL A 18 -4.587 3.133 -4.619 1.00 0.75 O ATOM 278 CB VAL A 18 -5.717 5.844 -5.417 1.00 0.82 C ATOM 279 CG1 VAL A 18 -6.135 4.861 -6.527 1.00 0.91 C ATOM 280 CG2 VAL A 18 -6.873 5.885 -4.428 1.00 0.97 C ATOM 0 H VAL A 18 -3.526 7.023 -5.840 1.00 0.53 H new ATOM 0 HA VAL A 18 -4.608 5.545 -3.590 1.00 0.67 H new ATOM 0 HB VAL A 18 -5.503 6.797 -5.901 1.00 0.82 H new ATOM 0 HG11 VAL A 18 -7.067 5.199 -6.981 1.00 0.91 H new ATOM 0 HG12 VAL A 18 -5.355 4.818 -7.288 1.00 0.91 H new ATOM 0 HG13 VAL A 18 -6.279 3.869 -6.099 1.00 0.91 H new ATOM 0 HG21 VAL A 18 -7.797 6.116 -4.958 1.00 0.97 H new ATOM 0 HG22 VAL A 18 -6.968 4.916 -3.939 1.00 0.97 H new ATOM 0 HG23 VAL A 18 -6.683 6.653 -3.678 1.00 0.97 H new ATOM 290 N LEU A 19 -2.753 3.963 -5.600 1.00 0.54 N ATOM 291 CA LEU A 19 -2.137 2.696 -5.912 1.00 0.56 C ATOM 292 C LEU A 19 -0.790 2.599 -5.231 1.00 0.44 C ATOM 293 O LEU A 19 -0.490 1.551 -4.688 1.00 0.46 O ATOM 294 CB LEU A 19 -2.058 2.508 -7.426 1.00 0.66 C ATOM 295 CG LEU A 19 -1.860 1.038 -7.818 1.00 0.79 C ATOM 296 CD1 LEU A 19 -2.622 0.754 -9.113 1.00 0.97 C ATOM 297 CD2 LEU A 19 -0.380 0.707 -8.037 1.00 0.84 C ATOM 0 H LEU A 19 -2.203 4.762 -5.914 1.00 0.54 H new ATOM 0 HA LEU A 19 -2.747 1.878 -5.528 1.00 0.56 H new ATOM 0 HB2 LEU A 19 -2.972 2.885 -7.885 1.00 0.66 H new ATOM 0 HB3 LEU A 19 -1.234 3.102 -7.822 1.00 0.66 H new ATOM 0 HG LEU A 19 -2.236 0.420 -7.003 1.00 0.79 H new ATOM 0 HD11 LEU A 19 -2.484 -0.290 -9.395 1.00 0.97 H new ATOM 0 HD12 LEU A 19 -3.683 0.952 -8.962 1.00 0.97 H new ATOM 0 HD13 LEU A 19 -2.243 1.398 -9.907 1.00 0.97 H new ATOM 0 HD21 LEU A 19 -0.279 -0.343 -8.313 1.00 0.84 H new ATOM 0 HD22 LEU A 19 0.018 1.332 -8.836 1.00 0.84 H new ATOM 0 HD23 LEU A 19 0.175 0.895 -7.118 1.00 0.84 H new ATOM 309 N GLU A 20 0.029 3.648 -5.216 1.00 0.32 N ATOM 310 CA GLU A 20 1.281 3.569 -4.481 1.00 0.28 C ATOM 311 C GLU A 20 1.029 3.625 -2.986 1.00 0.22 C ATOM 312 O GLU A 20 1.572 2.811 -2.255 1.00 0.23 O ATOM 313 CB GLU A 20 2.274 4.660 -4.869 1.00 0.37 C ATOM 314 CG GLU A 20 3.686 4.198 -4.489 1.00 0.72 C ATOM 315 CD GLU A 20 4.732 5.190 -4.980 1.00 1.88 C ATOM 316 OE1 GLU A 20 4.922 5.199 -6.217 1.00 2.76 O ATOM 317 OE2 GLU A 20 5.320 5.901 -4.139 1.00 3.15 O ATOM 0 H GLU A 20 -0.146 4.535 -5.689 1.00 0.32 H new ATOM 0 HA GLU A 20 1.728 2.611 -4.749 1.00 0.28 H new ATOM 0 HB2 GLU A 20 2.217 4.860 -5.939 1.00 0.37 H new ATOM 0 HB3 GLU A 20 2.031 5.591 -4.358 1.00 0.37 H new ATOM 0 HG2 GLU A 20 3.759 4.092 -3.407 1.00 0.72 H new ATOM 0 HG3 GLU A 20 3.880 3.216 -4.920 1.00 0.72 H new ATOM 324 N MET A 21 0.219 4.572 -2.516 1.00 0.28 N ATOM 325 CA MET A 21 -0.064 4.684 -1.096 1.00 0.40 C ATOM 326 C MET A 21 -0.889 3.488 -0.677 1.00 0.44 C ATOM 327 O MET A 21 -0.599 2.877 0.339 1.00 0.47 O ATOM 328 CB MET A 21 -0.816 5.964 -0.742 1.00 0.57 C ATOM 329 CG MET A 21 -0.204 6.616 0.498 1.00 0.80 C ATOM 330 SD MET A 21 -1.137 8.033 1.130 1.00 2.51 S ATOM 331 CE MET A 21 -1.366 8.954 -0.410 1.00 2.33 C ATOM 0 H MET A 21 -0.248 5.267 -3.098 1.00 0.28 H new ATOM 0 HA MET A 21 0.888 4.717 -0.567 1.00 0.40 H new ATOM 0 HB2 MET A 21 -0.780 6.659 -1.581 1.00 0.57 H new ATOM 0 HB3 MET A 21 -1.867 5.738 -0.561 1.00 0.57 H new ATOM 0 HG2 MET A 21 -0.124 5.867 1.286 1.00 0.80 H new ATOM 0 HG3 MET A 21 0.810 6.939 0.262 1.00 0.80 H new ATOM 0 HE1 MET A 21 -1.699 9.967 -0.182 1.00 2.33 H new ATOM 0 HE2 MET A 21 -0.422 8.996 -0.953 1.00 2.33 H new ATOM 0 HE3 MET A 21 -2.116 8.455 -1.024 1.00 2.33 H new ATOM 341 N ALA A 22 -1.921 3.144 -1.450 1.00 0.51 N ATOM 342 CA ALA A 22 -2.717 1.970 -1.098 1.00 0.64 C ATOM 343 C ALA A 22 -1.848 0.711 -1.047 1.00 0.55 C ATOM 344 O ALA A 22 -1.936 -0.075 -0.106 1.00 0.59 O ATOM 345 CB ALA A 22 -3.875 1.778 -2.072 1.00 0.80 C ATOM 0 H ALA A 22 -2.216 3.640 -2.291 1.00 0.51 H new ATOM 0 HA ALA A 22 -3.132 2.140 -0.104 1.00 0.64 H new ATOM 0 HB1 ALA A 22 -4.449 0.897 -1.785 1.00 0.80 H new ATOM 0 HB2 ALA A 22 -4.520 2.656 -2.047 1.00 0.80 H new ATOM 0 HB3 ALA A 22 -3.484 1.643 -3.080 1.00 0.80 H new ATOM 351 N ARG A 23 -1.010 0.494 -2.067 1.00 0.47 N ATOM 352 CA ARG A 23 -0.179 -0.706 -2.103 1.00 0.48 C ATOM 353 C ARG A 23 0.807 -0.703 -0.951 1.00 0.30 C ATOM 354 O ARG A 23 1.042 -1.752 -0.374 1.00 0.30 O ATOM 355 CB ARG A 23 0.600 -0.856 -3.415 1.00 0.65 C ATOM 356 CG ARG A 23 -0.269 -1.273 -4.610 1.00 1.66 C ATOM 357 CD ARG A 23 -0.395 -2.795 -4.762 1.00 1.66 C ATOM 358 NE ARG A 23 -1.269 -3.412 -3.754 1.00 3.12 N ATOM 359 CZ ARG A 23 -2.605 -3.467 -3.816 1.00 4.76 C ATOM 360 NH1 ARG A 23 -3.266 -2.814 -4.774 1.00 5.30 N ATOM 361 NH2 ARG A 23 -3.276 -4.187 -2.920 1.00 6.47 N ATOM 0 H ARG A 23 -0.893 1.122 -2.862 1.00 0.47 H new ATOM 0 HA ARG A 23 -0.864 -1.550 -2.020 1.00 0.48 H new ATOM 0 HB2 ARG A 23 1.089 0.091 -3.646 1.00 0.65 H new ATOM 0 HB3 ARG A 23 1.388 -1.596 -3.276 1.00 0.65 H new ATOM 0 HG2 ARG A 23 -1.264 -0.842 -4.496 1.00 1.66 H new ATOM 0 HG3 ARG A 23 0.156 -0.857 -5.523 1.00 1.66 H new ATOM 0 HD2 ARG A 23 -0.781 -3.023 -5.755 1.00 1.66 H new ATOM 0 HD3 ARG A 23 0.597 -3.243 -4.695 1.00 1.66 H new ATOM 0 HE ARG A 23 -0.821 -3.833 -2.940 1.00 3.12 H new ATOM 0 HH11 ARG A 23 -2.753 -2.268 -5.466 1.00 5.30 H new ATOM 0 HH12 ARG A 23 -4.284 -2.861 -4.814 1.00 5.30 H new ATOM 0 HH21 ARG A 23 -2.772 -4.693 -2.192 1.00 6.47 H new ATOM 0 HH22 ARG A 23 -4.294 -4.233 -2.962 1.00 6.47 H new ATOM 375 N ALA A 24 1.407 0.444 -0.649 1.00 0.21 N ATOM 376 CA ALA A 24 2.426 0.609 0.367 1.00 0.23 C ATOM 377 C ALA A 24 1.838 0.303 1.730 1.00 0.21 C ATOM 378 O ALA A 24 2.402 -0.491 2.460 1.00 0.22 O ATOM 379 CB ALA A 24 2.995 2.028 0.340 1.00 0.35 C ATOM 0 H ALA A 24 1.183 1.316 -1.128 1.00 0.21 H new ATOM 0 HA ALA A 24 3.241 -0.085 0.163 1.00 0.23 H new ATOM 0 HB1 ALA A 24 3.758 2.129 1.111 1.00 0.35 H new ATOM 0 HB2 ALA A 24 3.438 2.224 -0.637 1.00 0.35 H new ATOM 0 HB3 ALA A 24 2.195 2.744 0.526 1.00 0.35 H new ATOM 385 N GLU A 25 0.700 0.905 2.066 1.00 0.31 N ATOM 386 CA GLU A 25 0.000 0.715 3.326 1.00 0.45 C ATOM 387 C GLU A 25 -0.386 -0.751 3.472 1.00 0.42 C ATOM 388 O GLU A 25 -0.354 -1.311 4.557 1.00 0.49 O ATOM 389 CB GLU A 25 -1.239 1.620 3.366 1.00 0.65 C ATOM 390 CG GLU A 25 -1.860 1.735 4.765 1.00 0.77 C ATOM 391 CD GLU A 25 -1.055 2.667 5.675 1.00 1.75 C ATOM 392 OE1 GLU A 25 0.138 2.362 5.901 1.00 3.17 O ATOM 393 OE2 GLU A 25 -1.643 3.671 6.132 1.00 2.59 O ATOM 0 H GLU A 25 0.226 1.561 1.444 1.00 0.31 H new ATOM 0 HA GLU A 25 0.648 0.986 4.159 1.00 0.45 H new ATOM 0 HB2 GLU A 25 -0.966 2.615 3.014 1.00 0.65 H new ATOM 0 HB3 GLU A 25 -1.987 1.232 2.675 1.00 0.65 H new ATOM 0 HG2 GLU A 25 -2.881 2.106 4.679 1.00 0.77 H new ATOM 0 HG3 GLU A 25 -1.917 0.746 5.219 1.00 0.77 H new ATOM 400 N GLN A 26 -0.732 -1.408 2.370 1.00 0.41 N ATOM 401 CA GLN A 26 -1.022 -2.823 2.356 1.00 0.49 C ATOM 402 C GLN A 26 0.249 -3.645 2.510 1.00 0.43 C ATOM 403 O GLN A 26 0.227 -4.693 3.146 1.00 0.63 O ATOM 404 CB GLN A 26 -1.823 -3.164 1.093 1.00 0.58 C ATOM 405 CG GLN A 26 -2.009 -4.666 0.838 1.00 0.79 C ATOM 406 CD GLN A 26 -0.942 -5.215 -0.109 1.00 2.43 C ATOM 407 OE1 GLN A 26 -1.057 -5.063 -1.323 1.00 3.55 O ATOM 408 NE2 GLN A 26 0.092 -5.860 0.412 1.00 3.59 N ATOM 0 H GLN A 26 -0.818 -0.962 1.457 1.00 0.41 H new ATOM 0 HA GLN A 26 -1.641 -3.084 3.214 1.00 0.49 H new ATOM 0 HB2 GLN A 26 -2.805 -2.697 1.165 1.00 0.58 H new ATOM 0 HB3 GLN A 26 -1.322 -2.722 0.231 1.00 0.58 H new ATOM 0 HG2 GLN A 26 -1.967 -5.204 1.785 1.00 0.79 H new ATOM 0 HG3 GLN A 26 -2.998 -4.844 0.415 1.00 0.79 H new ATOM 0 HE21 GLN A 26 0.166 -5.973 1.423 1.00 3.59 H new ATOM 0 HE22 GLN A 26 0.814 -6.243 -0.198 1.00 3.59 H new ATOM 417 N LEU A 27 1.368 -3.232 1.926 1.00 0.28 N ATOM 418 CA LEU A 27 2.611 -3.956 2.083 1.00 0.31 C ATOM 419 C LEU A 27 3.162 -3.701 3.479 1.00 0.23 C ATOM 420 O LEU A 27 3.879 -4.539 4.000 1.00 0.28 O ATOM 421 CB LEU A 27 3.603 -3.544 0.983 1.00 0.41 C ATOM 422 CG LEU A 27 3.684 -4.595 -0.143 1.00 0.59 C ATOM 423 CD1 LEU A 27 3.398 -3.979 -1.514 1.00 1.26 C ATOM 424 CD2 LEU A 27 5.068 -5.246 -0.166 1.00 0.77 C ATOM 0 H LEU A 27 1.434 -2.399 1.341 1.00 0.28 H new ATOM 0 HA LEU A 27 2.441 -5.027 1.976 1.00 0.31 H new ATOM 0 HB2 LEU A 27 3.301 -2.585 0.563 1.00 0.41 H new ATOM 0 HB3 LEU A 27 4.592 -3.404 1.420 1.00 0.41 H new ATOM 0 HG LEU A 27 2.923 -5.348 0.064 1.00 0.59 H new ATOM 0 HD11 LEU A 27 3.465 -4.751 -2.281 1.00 1.26 H new ATOM 0 HD12 LEU A 27 2.396 -3.549 -1.518 1.00 1.26 H new ATOM 0 HD13 LEU A 27 4.129 -3.198 -1.721 1.00 1.26 H new ATOM 0 HD21 LEU A 27 5.109 -5.985 -0.966 1.00 0.77 H new ATOM 0 HD22 LEU A 27 5.826 -4.482 -0.338 1.00 0.77 H new ATOM 0 HD23 LEU A 27 5.256 -5.735 0.790 1.00 0.77 H new ATOM 436 N ALA A 28 2.825 -2.573 4.099 1.00 0.19 N ATOM 437 CA ALA A 28 3.420 -2.120 5.342 1.00 0.30 C ATOM 438 C ALA A 28 2.680 -2.792 6.481 1.00 0.31 C ATOM 439 O ALA A 28 3.279 -3.455 7.323 1.00 0.34 O ATOM 440 CB ALA A 28 3.329 -0.594 5.446 1.00 0.43 C ATOM 0 H ALA A 28 2.113 -1.938 3.738 1.00 0.19 H new ATOM 0 HA ALA A 28 4.477 -2.385 5.383 1.00 0.30 H new ATOM 0 HB1 ALA A 28 3.779 -0.266 6.383 1.00 0.43 H new ATOM 0 HB2 ALA A 28 3.861 -0.140 4.610 1.00 0.43 H new ATOM 0 HB3 ALA A 28 2.283 -0.289 5.419 1.00 0.43 H new ATOM 446 N GLN A 29 1.355 -2.674 6.463 1.00 0.35 N ATOM 447 CA GLN A 29 0.489 -3.370 7.389 1.00 0.44 C ATOM 448 C GLN A 29 0.780 -4.864 7.306 1.00 0.33 C ATOM 449 O GLN A 29 0.898 -5.515 8.334 1.00 0.33 O ATOM 450 CB GLN A 29 -0.982 -3.079 7.077 1.00 0.62 C ATOM 451 CG GLN A 29 -1.907 -3.626 8.178 1.00 0.67 C ATOM 452 CD GLN A 29 -3.284 -3.991 7.633 1.00 2.03 C ATOM 453 OE1 GLN A 29 -3.406 -4.829 6.748 1.00 3.67 O ATOM 454 NE2 GLN A 29 -4.349 -3.401 8.159 1.00 2.41 N ATOM 0 H GLN A 29 0.855 -2.086 5.796 1.00 0.35 H new ATOM 0 HA GLN A 29 0.682 -3.021 8.404 1.00 0.44 H new ATOM 0 HB2 GLN A 29 -1.129 -2.004 6.977 1.00 0.62 H new ATOM 0 HB3 GLN A 29 -1.248 -3.527 6.120 1.00 0.62 H new ATOM 0 HG2 GLN A 29 -1.451 -4.506 8.632 1.00 0.67 H new ATOM 0 HG3 GLN A 29 -2.014 -2.881 8.966 1.00 0.67 H new ATOM 0 HE21 GLN A 29 -4.235 -2.705 8.896 1.00 2.41 H new ATOM 0 HE22 GLN A 29 -5.282 -3.644 7.827 1.00 2.41 H new ATOM 463 N GLN A 30 0.912 -5.425 6.103 1.00 0.29 N ATOM 464 CA GLN A 30 1.059 -6.863 5.956 1.00 0.27 C ATOM 465 C GLN A 30 2.489 -7.297 6.264 1.00 0.29 C ATOM 466 O GLN A 30 2.730 -8.444 6.599 1.00 0.64 O ATOM 467 CB GLN A 30 0.619 -7.302 4.554 1.00 0.50 C ATOM 468 CG GLN A 30 0.185 -8.771 4.506 1.00 0.61 C ATOM 469 CD GLN A 30 -1.304 -8.902 4.807 1.00 1.56 C ATOM 470 OE1 GLN A 30 -1.707 -9.089 5.947 1.00 3.02 O ATOM 471 NE2 GLN A 30 -2.149 -8.776 3.791 1.00 2.36 N ATOM 0 H GLN A 30 0.919 -4.905 5.226 1.00 0.29 H new ATOM 0 HA GLN A 30 0.410 -7.358 6.678 1.00 0.27 H new ATOM 0 HB2 GLN A 30 -0.206 -6.672 4.222 1.00 0.50 H new ATOM 0 HB3 GLN A 30 1.440 -7.146 3.854 1.00 0.50 H new ATOM 0 HG2 GLN A 30 0.400 -9.187 3.522 1.00 0.61 H new ATOM 0 HG3 GLN A 30 0.760 -9.349 5.229 1.00 0.61 H new ATOM 0 HE21 GLN A 30 -1.793 -8.621 2.848 1.00 2.36 H new ATOM 0 HE22 GLN A 30 -3.154 -8.835 3.953 1.00 2.36 H new ATOM 480 N ALA A 31 3.447 -6.384 6.176 1.00 0.17 N ATOM 481 CA ALA A 31 4.847 -6.635 6.461 1.00 0.24 C ATOM 482 C ALA A 31 5.041 -6.733 7.958 1.00 0.25 C ATOM 483 O ALA A 31 5.654 -7.677 8.433 1.00 0.29 O ATOM 484 CB ALA A 31 5.726 -5.505 5.921 1.00 0.32 C ATOM 0 H ALA A 31 3.262 -5.421 5.896 1.00 0.17 H new ATOM 0 HA ALA A 31 5.136 -7.568 5.976 1.00 0.24 H new ATOM 0 HB1 ALA A 31 6.771 -5.717 6.147 1.00 0.32 H new ATOM 0 HB2 ALA A 31 5.597 -5.428 4.841 1.00 0.32 H new ATOM 0 HB3 ALA A 31 5.437 -4.564 6.389 1.00 0.32 H new ATOM 490 N HIS A 32 4.558 -5.739 8.701 1.00 0.28 N ATOM 491 CA HIS A 32 4.755 -5.619 10.123 1.00 0.41 C ATOM 492 C HIS A 32 3.824 -6.595 10.804 1.00 0.35 C ATOM 493 O HIS A 32 4.232 -7.232 11.759 1.00 0.37 O ATOM 494 CB HIS A 32 4.489 -4.187 10.605 1.00 0.61 C ATOM 495 CG HIS A 32 5.539 -3.689 11.569 1.00 0.83 C ATOM 496 ND1 HIS A 32 5.995 -2.392 11.668 1.00 0.91 N ATOM 497 CD2 HIS A 32 6.231 -4.442 12.482 1.00 1.37 C ATOM 498 CE1 HIS A 32 6.947 -2.371 12.619 1.00 1.04 C ATOM 499 NE2 HIS A 32 7.119 -3.594 13.146 1.00 1.37 N ATOM 0 H HIS A 32 4.004 -4.978 8.307 1.00 0.28 H new ATOM 0 HA HIS A 32 5.791 -5.847 10.372 1.00 0.41 H new ATOM 0 HB2 HIS A 32 4.448 -3.520 9.744 1.00 0.61 H new ATOM 0 HB3 HIS A 32 3.512 -4.146 11.086 1.00 0.61 H new ATOM 0 HD2 HIS A 32 6.111 -5.501 12.656 1.00 1.37 H new ATOM 0 HE1 HIS A 32 7.497 -1.491 12.917 1.00 1.04 H new ATOM 0 HE2 HIS A 32 7.771 -3.853 13.887 1.00 1.37 H new ATOM 507 N SER A 33 2.595 -6.729 10.302 1.00 0.39 N ATOM 508 CA SER A 33 1.668 -7.757 10.756 1.00 0.54 C ATOM 509 C SER A 33 2.308 -9.121 10.558 1.00 0.41 C ATOM 510 O SER A 33 2.506 -9.860 11.523 1.00 0.37 O ATOM 511 CB SER A 33 0.318 -7.660 10.037 1.00 0.79 C ATOM 512 OG SER A 33 -0.584 -8.616 10.553 1.00 1.15 O ATOM 0 H SER A 33 2.218 -6.127 9.570 1.00 0.39 H new ATOM 0 HA SER A 33 1.463 -7.607 11.816 1.00 0.54 H new ATOM 0 HB2 SER A 33 -0.095 -6.659 10.158 1.00 0.79 H new ATOM 0 HB3 SER A 33 0.456 -7.821 8.968 1.00 0.79 H new ATOM 0 HG SER A 33 -1.442 -8.541 10.086 1.00 1.15 H new ATOM 518 N ASN A 34 2.693 -9.443 9.321 1.00 0.41 N ATOM 519 CA ASN A 34 3.237 -10.776 9.063 1.00 0.45 C ATOM 520 C ASN A 34 4.506 -10.989 9.868 1.00 0.35 C ATOM 521 O ASN A 34 4.748 -12.084 10.345 1.00 0.46 O ATOM 522 CB ASN A 34 3.526 -11.069 7.584 1.00 0.67 C ATOM 523 CG ASN A 34 2.255 -11.280 6.769 1.00 1.50 C ATOM 524 OD1 ASN A 34 1.156 -11.318 7.303 1.00 2.40 O ATOM 525 ND2 ASN A 34 2.387 -11.466 5.461 1.00 2.45 N ATOM 0 H ASN A 34 2.642 -8.825 8.511 1.00 0.41 H new ATOM 0 HA ASN A 34 2.456 -11.471 9.370 1.00 0.45 H new ATOM 0 HB2 ASN A 34 4.093 -10.242 7.158 1.00 0.67 H new ATOM 0 HB3 ASN A 34 4.153 -11.958 7.509 1.00 0.67 H new ATOM 0 HD21 ASN A 34 1.564 -11.644 4.886 1.00 2.45 H new ATOM 0 HD22 ASN A 34 3.312 -11.431 5.032 1.00 2.45 H new ATOM 532 N ARG A 35 5.324 -9.955 10.037 1.00 0.28 N ATOM 533 CA ARG A 35 6.538 -10.004 10.810 1.00 0.46 C ATOM 534 C ARG A 35 6.220 -10.197 12.259 1.00 0.42 C ATOM 535 O ARG A 35 7.029 -10.815 12.909 1.00 0.53 O ATOM 536 CB ARG A 35 7.389 -8.736 10.662 1.00 0.68 C ATOM 537 CG ARG A 35 8.352 -8.861 9.483 1.00 1.30 C ATOM 538 CD ARG A 35 9.506 -9.808 9.848 1.00 2.17 C ATOM 539 NE ARG A 35 10.797 -9.103 9.864 1.00 2.44 N ATOM 540 CZ ARG A 35 11.323 -8.420 10.892 1.00 2.81 C ATOM 541 NH1 ARG A 35 10.740 -8.419 12.094 1.00 3.72 N ATOM 542 NH2 ARG A 35 12.448 -7.727 10.699 1.00 3.45 N ATOM 0 H ARG A 35 5.146 -9.039 9.624 1.00 0.28 H new ATOM 0 HA ARG A 35 7.114 -10.845 10.424 1.00 0.46 H new ATOM 0 HB2 ARG A 35 6.740 -7.872 10.517 1.00 0.68 H new ATOM 0 HB3 ARG A 35 7.951 -8.561 11.579 1.00 0.68 H new ATOM 0 HG2 ARG A 35 7.823 -9.239 8.608 1.00 1.30 H new ATOM 0 HG3 ARG A 35 8.745 -7.880 9.218 1.00 1.30 H new ATOM 0 HD2 ARG A 35 9.320 -10.250 10.827 1.00 2.17 H new ATOM 0 HD3 ARG A 35 9.547 -10.627 9.130 1.00 2.17 H new ATOM 0 HE ARG A 35 11.348 -9.137 9.006 1.00 2.44 H new ATOM 0 HH11 ARG A 35 9.878 -8.944 12.243 1.00 3.72 H new ATOM 0 HH12 ARG A 35 11.156 -7.893 12.862 1.00 3.72 H new ATOM 0 HH21 ARG A 35 12.893 -7.723 9.781 1.00 3.45 H new ATOM 0 HH22 ARG A 35 12.862 -7.202 11.469 1.00 3.45 H new ATOM 556 N LYS A 36 5.131 -9.669 12.802 1.00 0.39 N ATOM 557 CA LYS A 36 4.891 -9.818 14.225 1.00 0.50 C ATOM 558 C LYS A 36 4.380 -11.223 14.525 1.00 0.40 C ATOM 559 O LYS A 36 4.794 -11.849 15.495 1.00 0.49 O ATOM 560 CB LYS A 36 3.995 -8.699 14.744 1.00 0.62 C ATOM 561 CG LYS A 36 4.588 -8.080 16.017 1.00 0.76 C ATOM 562 CD LYS A 36 3.976 -6.709 16.319 1.00 1.54 C ATOM 563 CE LYS A 36 4.829 -6.030 17.396 1.00 1.93 C ATOM 564 NZ LYS A 36 4.324 -4.684 17.741 1.00 2.91 N ATOM 0 H LYS A 36 4.418 -9.147 12.292 1.00 0.39 H new ATOM 0 HA LYS A 36 5.827 -9.713 14.773 1.00 0.50 H new ATOM 0 HB2 LYS A 36 3.882 -7.931 13.978 1.00 0.62 H new ATOM 0 HB3 LYS A 36 2.999 -9.090 14.953 1.00 0.62 H new ATOM 0 HG2 LYS A 36 4.417 -8.749 16.861 1.00 0.76 H new ATOM 0 HG3 LYS A 36 5.667 -7.980 15.904 1.00 0.76 H new ATOM 0 HD2 LYS A 36 3.947 -6.099 15.416 1.00 1.54 H new ATOM 0 HD3 LYS A 36 2.947 -6.819 16.662 1.00 1.54 H new ATOM 0 HE2 LYS A 36 4.843 -6.652 18.291 1.00 1.93 H new ATOM 0 HE3 LYS A 36 5.858 -5.952 17.046 1.00 1.93 H new ATOM 0 HZ1 LYS A 36 4.931 -4.263 18.473 1.00 2.91 H new ATOM 0 HZ2 LYS A 36 4.334 -4.082 16.893 1.00 2.91 H new ATOM 0 HZ3 LYS A 36 3.351 -4.760 18.100 1.00 2.91 H new ATOM 578 N LEU A 37 3.495 -11.740 13.674 1.00 0.29 N ATOM 579 CA LEU A 37 2.971 -13.092 13.846 1.00 0.31 C ATOM 580 C LEU A 37 4.073 -14.117 13.581 1.00 0.27 C ATOM 581 O LEU A 37 4.243 -15.073 14.331 1.00 0.35 O ATOM 582 CB LEU A 37 1.752 -13.340 12.937 1.00 0.57 C ATOM 583 CG LEU A 37 0.430 -12.855 13.561 1.00 1.30 C ATOM 584 CD1 LEU A 37 0.273 -11.333 13.514 1.00 2.47 C ATOM 585 CD2 LEU A 37 -0.753 -13.483 12.820 1.00 2.00 C ATOM 0 H LEU A 37 3.128 -11.244 12.862 1.00 0.29 H new ATOM 0 HA LEU A 37 2.633 -13.202 14.876 1.00 0.31 H new ATOM 0 HB2 LEU A 37 1.906 -12.832 11.985 1.00 0.57 H new ATOM 0 HB3 LEU A 37 1.677 -14.406 12.722 1.00 0.57 H new ATOM 0 HG LEU A 37 0.449 -13.161 14.607 1.00 1.30 H new ATOM 0 HD11 LEU A 37 -0.677 -11.051 13.968 1.00 2.47 H new ATOM 0 HD12 LEU A 37 1.090 -10.866 14.063 1.00 2.47 H new ATOM 0 HD13 LEU A 37 0.294 -10.997 12.477 1.00 2.47 H new ATOM 0 HD21 LEU A 37 -1.686 -13.137 13.265 1.00 2.00 H new ATOM 0 HD22 LEU A 37 -0.721 -13.191 11.770 1.00 2.00 H new ATOM 0 HD23 LEU A 37 -0.695 -14.569 12.896 1.00 2.00 H new ATOM 597 N MET A 38 4.838 -13.922 12.516 1.00 0.31 N ATOM 598 CA MET A 38 5.934 -14.802 12.130 1.00 0.55 C ATOM 599 C MET A 38 7.040 -14.709 13.163 1.00 0.63 C ATOM 600 O MET A 38 7.650 -15.708 13.512 1.00 0.79 O ATOM 601 CB MET A 38 6.460 -14.386 10.759 1.00 0.71 C ATOM 602 CG MET A 38 7.509 -15.344 10.185 1.00 0.94 C ATOM 603 SD MET A 38 9.002 -14.517 9.566 1.00 2.23 S ATOM 604 CE MET A 38 10.022 -14.595 11.060 1.00 3.80 C ATOM 0 H MET A 38 4.712 -13.132 11.883 1.00 0.31 H new ATOM 0 HA MET A 38 5.580 -15.832 12.077 1.00 0.55 H new ATOM 0 HB2 MET A 38 5.623 -14.319 10.064 1.00 0.71 H new ATOM 0 HB3 MET A 38 6.894 -13.389 10.833 1.00 0.71 H new ATOM 0 HG2 MET A 38 7.795 -16.058 10.957 1.00 0.94 H new ATOM 0 HG3 MET A 38 7.059 -15.915 9.373 1.00 0.94 H new ATOM 0 HE1 MET A 38 10.988 -14.129 10.866 1.00 3.80 H new ATOM 0 HE2 MET A 38 9.521 -14.066 11.871 1.00 3.80 H new ATOM 0 HE3 MET A 38 10.172 -15.637 11.344 1.00 3.80 H new ATOM 614 N GLU A 39 7.290 -13.505 13.671 1.00 0.61 N ATOM 615 CA GLU A 39 8.252 -13.332 14.760 1.00 0.82 C ATOM 616 C GLU A 39 7.845 -14.157 15.981 1.00 0.79 C ATOM 617 O GLU A 39 8.709 -14.566 16.751 1.00 0.99 O ATOM 618 CB GLU A 39 8.404 -11.841 15.062 1.00 0.95 C ATOM 619 CG GLU A 39 9.295 -11.417 16.225 1.00 1.38 C ATOM 620 CD GLU A 39 9.452 -9.891 16.161 1.00 2.21 C ATOM 621 OE1 GLU A 39 10.300 -9.427 15.358 1.00 2.87 O ATOM 622 OE2 GLU A 39 8.678 -9.198 16.858 1.00 3.14 O ATOM 0 H GLU A 39 6.847 -12.643 13.352 1.00 0.61 H new ATOM 0 HA GLU A 39 9.230 -13.709 14.461 1.00 0.82 H new ATOM 0 HB2 GLU A 39 8.784 -11.358 14.162 1.00 0.95 H new ATOM 0 HB3 GLU A 39 7.408 -11.437 15.244 1.00 0.95 H new ATOM 0 HG2 GLU A 39 8.852 -11.716 17.175 1.00 1.38 H new ATOM 0 HG3 GLU A 39 10.268 -11.905 16.159 1.00 1.38 H new ATOM 629 N ILE A 40 6.548 -14.444 16.149 1.00 0.57 N ATOM 630 CA ILE A 40 6.117 -15.323 17.231 1.00 0.54 C ATOM 631 C ILE A 40 6.373 -16.783 16.865 1.00 0.50 C ATOM 632 O ILE A 40 6.890 -17.543 17.681 1.00 0.57 O ATOM 633 CB ILE A 40 4.664 -15.027 17.659 1.00 0.55 C ATOM 634 CG1 ILE A 40 4.640 -14.685 19.160 1.00 0.75 C ATOM 635 CG2 ILE A 40 3.624 -16.123 17.377 1.00 0.50 C ATOM 636 CD1 ILE A 40 5.159 -15.812 20.067 1.00 0.76 C ATOM 0 H ILE A 40 5.796 -14.086 15.560 1.00 0.57 H new ATOM 0 HA ILE A 40 6.719 -15.119 18.117 1.00 0.54 H new ATOM 0 HB ILE A 40 4.359 -14.191 17.030 1.00 0.55 H new ATOM 0 HG12 ILE A 40 5.241 -13.792 19.328 1.00 0.75 H new ATOM 0 HG13 ILE A 40 3.618 -14.441 19.450 1.00 0.75 H new ATOM 0 HG21 ILE A 40 2.645 -15.793 17.724 1.00 0.50 H new ATOM 0 HG22 ILE A 40 3.582 -16.318 16.305 1.00 0.50 H new ATOM 0 HG23 ILE A 40 3.906 -17.036 17.901 1.00 0.50 H new ATOM 0 HD11 ILE A 40 5.110 -15.493 21.108 1.00 0.76 H new ATOM 0 HD12 ILE A 40 4.544 -16.701 19.930 1.00 0.76 H new ATOM 0 HD13 ILE A 40 6.192 -16.042 19.807 1.00 0.76 H new ATOM 648 N ILE A 41 6.013 -17.192 15.645 1.00 0.47 N ATOM 649 CA ILE A 41 6.340 -18.527 15.142 1.00 0.65 C ATOM 650 C ILE A 41 7.788 -18.499 14.636 1.00 0.92 C ATOM 651 O ILE A 41 8.070 -18.637 13.448 1.00 1.30 O ATOM 652 CB ILE A 41 5.303 -19.010 14.101 1.00 0.79 C ATOM 653 CG1 ILE A 41 3.913 -19.088 14.768 1.00 1.59 C ATOM 654 CG2 ILE A 41 5.650 -20.409 13.554 1.00 2.04 C ATOM 655 CD1 ILE A 41 2.758 -19.307 13.784 1.00 2.14 C ATOM 0 H ILE A 41 5.493 -16.614 14.986 1.00 0.47 H new ATOM 0 HA ILE A 41 6.280 -19.271 15.936 1.00 0.65 H new ATOM 0 HB ILE A 41 5.308 -18.299 13.275 1.00 0.79 H new ATOM 0 HG12 ILE A 41 3.916 -19.900 15.495 1.00 1.59 H new ATOM 0 HG13 ILE A 41 3.735 -18.166 15.321 1.00 1.59 H new ATOM 0 HG21 ILE A 41 4.898 -20.712 12.826 1.00 2.04 H new ATOM 0 HG22 ILE A 41 6.628 -20.380 13.074 1.00 2.04 H new ATOM 0 HG23 ILE A 41 5.670 -21.126 14.375 1.00 2.04 H new ATOM 0 HD11 ILE A 41 1.817 -19.350 14.332 1.00 2.14 H new ATOM 0 HD12 ILE A 41 2.726 -18.483 13.072 1.00 2.14 H new ATOM 0 HD13 ILE A 41 2.909 -20.244 13.248 1.00 2.14 H new HETATM 667 N NH2 A 42 8.736 -18.340 15.558 0.00 0.90 N TER 670 NH2 A 42