USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 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 Set 1.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.23 (180deg=0.0501) USER MOD Single : A 3 ASN : amide:sc= -0.423 X(o=-0.42,f=-0.63) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0139 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -124:sc= 0.632 (180deg=-1.05) USER MOD Single : A 20 GLN : amide:sc= -0.0595 K(o=-0.06,f=-1.8!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 170:sc= -0.0111 (180deg=-0.13) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.894 -2.168 -1.291 1.00 0.00 N ATOM 2 CA CYS A 1 5.925 -3.087 -1.867 1.00 0.00 C ATOM 3 C CYS A 1 5.670 -3.292 -3.332 1.00 0.00 C ATOM 4 O CYS A 1 4.644 -3.845 -3.724 1.00 0.00 O ATOM 5 CB CYS A 1 5.869 -4.462 -1.175 1.00 0.00 C ATOM 6 SG CYS A 1 6.121 -4.316 0.621 1.00 0.00 S ATOM 0 H1 CYS A 1 4.724 -2.417 -0.296 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.233 -1.186 -1.349 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.008 -2.261 -1.827 1.00 0.00 H new ATOM 0 HA CYS A 1 6.904 -2.633 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.904 -4.930 -1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.632 -5.115 -1.599 1.00 0.00 H new ATOM 13 N GLU A 2 6.619 -2.845 -4.176 1.00 0.00 N ATOM 14 CA GLU A 2 6.452 -3.003 -5.598 1.00 0.00 C ATOM 15 C GLU A 2 7.288 -4.167 -6.014 1.00 0.00 C ATOM 16 O GLU A 2 8.107 -4.671 -5.246 1.00 0.00 O ATOM 17 CB GLU A 2 6.907 -1.779 -6.408 1.00 0.00 C ATOM 18 CG GLU A 2 5.914 -0.621 -6.313 1.00 0.00 C ATOM 19 CD GLU A 2 6.549 0.615 -6.942 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.797 0.617 -7.114 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.794 1.570 -7.258 1.00 0.00 O ATOM 0 H GLU A 2 7.483 -2.385 -3.889 1.00 0.00 H new ATOM 0 HA GLU A 2 5.389 -3.141 -5.796 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.882 -1.450 -6.048 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.032 -2.063 -7.453 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.987 -0.874 -6.828 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.658 -0.427 -5.272 1.00 0.00 H new ATOM 28 N ASN A 3 7.090 -4.625 -7.263 1.00 0.00 N ATOM 29 CA ASN A 3 7.854 -5.743 -7.755 1.00 0.00 C ATOM 30 C ASN A 3 9.216 -5.208 -8.134 1.00 0.00 C ATOM 31 O ASN A 3 9.388 -4.009 -8.346 1.00 0.00 O ATOM 32 CB ASN A 3 7.227 -6.421 -8.999 1.00 0.00 C ATOM 33 CG ASN A 3 6.406 -5.443 -9.838 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.879 -4.375 -10.211 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.132 -5.822 -10.141 1.00 0.00 N ATOM 0 H ASN A 3 6.418 -4.236 -7.924 1.00 0.00 H new ATOM 0 HA ASN A 3 7.891 -6.502 -6.974 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.018 -6.850 -9.614 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.590 -7.246 -8.679 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.536 -5.209 -10.697 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.775 -6.719 -9.812 1.00 0.00 H new ATOM 42 N THR A 4 10.221 -6.111 -8.224 1.00 0.00 N ATOM 43 CA THR A 4 11.562 -5.672 -8.571 1.00 0.00 C ATOM 44 C THR A 4 11.794 -5.988 -10.029 1.00 0.00 C ATOM 45 O THR A 4 12.839 -5.652 -10.584 1.00 0.00 O ATOM 46 CB THR A 4 12.642 -6.362 -7.767 1.00 0.00 C ATOM 47 OG1 THR A 4 12.553 -7.777 -7.936 1.00 0.00 O ATOM 48 CG2 THR A 4 12.467 -5.993 -6.288 1.00 0.00 C ATOM 0 H THR A 4 10.120 -7.113 -8.064 1.00 0.00 H new ATOM 0 HA THR A 4 11.623 -4.605 -8.355 1.00 0.00 H new ATOM 0 HB THR A 4 13.623 -6.037 -8.113 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.257 -8.214 -7.413 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.240 -6.484 -5.697 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.551 -4.913 -6.170 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.485 -6.320 -5.945 1.00 0.00 H new ATOM 56 N ILE A 5 10.812 -6.647 -10.680 1.00 0.00 N ATOM 57 CA ILE A 5 10.975 -6.982 -12.080 1.00 0.00 C ATOM 58 C ILE A 5 9.704 -6.612 -12.783 1.00 0.00 C ATOM 59 O ILE A 5 8.669 -6.399 -12.154 1.00 0.00 O ATOM 60 CB ILE A 5 11.240 -8.445 -12.323 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.161 -9.308 -11.644 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.650 -8.761 -11.805 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.267 -10.784 -12.027 1.00 0.00 C ATOM 0 H ILE A 5 9.930 -6.943 -10.261 1.00 0.00 H new ATOM 0 HA ILE A 5 11.843 -6.437 -12.452 1.00 0.00 H new ATOM 0 HB ILE A 5 11.193 -8.677 -13.387 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.249 -9.209 -10.562 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.175 -8.934 -11.919 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.870 -9.816 -11.968 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.379 -8.152 -12.339 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.704 -8.540 -10.739 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.483 -11.348 -11.521 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.151 -10.889 -13.106 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.242 -11.169 -11.727 1.00 0.00 H new ATOM 75 N SER A 6 9.769 -6.530 -14.131 1.00 0.00 N ATOM 76 CA SER A 6 8.598 -6.178 -14.900 1.00 0.00 C ATOM 77 C SER A 6 8.139 -7.425 -15.602 1.00 0.00 C ATOM 78 O SER A 6 8.814 -8.452 -15.573 1.00 0.00 O ATOM 79 CB SER A 6 8.872 -5.106 -15.967 1.00 0.00 C ATOM 80 OG SER A 6 9.150 -3.859 -15.345 1.00 0.00 O ATOM 0 H SER A 6 10.610 -6.702 -14.681 1.00 0.00 H new ATOM 0 HA SER A 6 7.855 -5.769 -14.216 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.715 -5.407 -16.589 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.009 -5.008 -16.626 1.00 0.00 H new ATOM 0 HG SER A 6 9.325 -3.183 -16.032 1.00 0.00 H new ATOM 86 N GLY A 7 6.953 -7.349 -16.261 1.00 0.00 N ATOM 87 CA GLY A 7 6.437 -8.507 -16.962 1.00 0.00 C ATOM 88 C GLY A 7 5.888 -9.436 -15.928 1.00 0.00 C ATOM 89 O GLY A 7 5.972 -10.654 -16.062 1.00 0.00 O ATOM 0 H GLY A 7 6.367 -6.516 -16.310 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.661 -8.215 -17.669 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.226 -8.993 -17.537 1.00 0.00 H new ATOM 93 N CYS A 8 5.304 -8.863 -14.857 1.00 0.00 N ATOM 94 CA CYS A 8 4.753 -9.681 -13.806 1.00 0.00 C ATOM 95 C CYS A 8 3.423 -10.188 -14.276 1.00 0.00 C ATOM 96 O CYS A 8 2.722 -9.525 -15.037 1.00 0.00 O ATOM 97 CB CYS A 8 4.529 -8.917 -12.491 1.00 0.00 C ATOM 98 SG CYS A 8 6.099 -8.552 -11.669 1.00 0.00 S ATOM 0 H CYS A 8 5.212 -7.857 -14.715 1.00 0.00 H new ATOM 0 HA CYS A 8 5.467 -10.478 -13.600 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.997 -7.987 -12.694 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.897 -9.508 -11.828 1.00 0.00 H new ATOM 103 N SER A 9 3.052 -11.400 -13.815 1.00 0.00 N ATOM 104 CA SER A 9 1.789 -11.975 -14.205 1.00 0.00 C ATOM 105 C SER A 9 1.205 -12.605 -12.974 1.00 0.00 C ATOM 106 O SER A 9 1.917 -12.895 -12.018 1.00 0.00 O ATOM 107 CB SER A 9 1.917 -13.065 -15.287 1.00 0.00 C ATOM 108 OG SER A 9 2.463 -12.512 -16.476 1.00 0.00 O ATOM 0 H SER A 9 3.611 -11.975 -13.185 1.00 0.00 H new ATOM 0 HA SER A 9 1.169 -11.184 -14.627 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.554 -13.873 -14.927 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.939 -13.499 -15.494 1.00 0.00 H new ATOM 0 HG SER A 9 2.542 -13.213 -17.157 1.00 0.00 H new ATOM 114 N ARG A 10 -0.124 -12.831 -12.982 1.00 0.00 N ATOM 115 CA ARG A 10 -0.768 -13.433 -11.827 1.00 0.00 C ATOM 116 C ARG A 10 -0.304 -14.870 -11.742 1.00 0.00 C ATOM 117 O ARG A 10 -0.333 -15.482 -10.674 1.00 0.00 O ATOM 118 CB ARG A 10 -2.307 -13.433 -11.916 1.00 0.00 C ATOM 119 CG ARG A 10 -2.838 -14.364 -13.012 1.00 0.00 C ATOM 120 CD ARG A 10 -4.320 -14.125 -13.317 1.00 0.00 C ATOM 121 NE ARG A 10 -4.455 -12.803 -13.992 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.691 -12.252 -14.177 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.805 -12.910 -13.744 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.812 -11.041 -14.794 1.00 0.00 N ATOM 0 H ARG A 10 -0.747 -12.609 -13.759 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.495 -12.844 -10.951 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.722 -13.737 -10.955 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.655 -12.418 -12.107 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.255 -14.219 -13.922 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.696 -15.400 -12.704 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.708 -14.918 -13.956 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.904 -14.142 -12.397 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.623 -12.309 -14.316 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.715 -13.815 -13.281 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.727 -12.497 -13.883 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.980 -10.548 -15.117 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.735 -10.629 -14.932 1.00 0.00 H new ATOM 138 N ALA A 11 0.141 -15.432 -12.886 1.00 0.00 N ATOM 139 CA ALA A 11 0.597 -16.809 -12.893 1.00 0.00 C ATOM 140 C ALA A 11 1.990 -16.832 -12.301 1.00 0.00 C ATOM 141 O ALA A 11 2.541 -17.895 -12.027 1.00 0.00 O ATOM 142 CB ALA A 11 0.672 -17.418 -14.302 1.00 0.00 C ATOM 0 H ALA A 11 0.188 -14.956 -13.787 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.120 -17.398 -12.322 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.020 -18.449 -14.235 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.317 -17.398 -14.760 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.366 -16.840 -14.912 1.00 0.00 H new ATOM 148 N ASP A 12 2.583 -15.637 -12.090 1.00 0.00 N ATOM 149 CA ASP A 12 3.916 -15.575 -11.531 1.00 0.00 C ATOM 150 C ASP A 12 3.785 -15.796 -10.038 1.00 0.00 C ATOM 151 O ASP A 12 4.756 -16.112 -9.358 1.00 0.00 O ATOM 152 CB ASP A 12 4.610 -14.217 -11.759 1.00 0.00 C ATOM 153 CG ASP A 12 6.105 -14.366 -11.968 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.513 -15.360 -12.622 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.859 -13.487 -11.483 1.00 0.00 O ATOM 0 H ASP A 12 2.158 -14.733 -12.298 1.00 0.00 H new ATOM 0 HA ASP A 12 4.526 -16.332 -12.025 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.170 -13.727 -12.628 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.427 -13.569 -10.902 1.00 0.00 H new ATOM 160 N CYS A 13 2.553 -15.622 -9.508 1.00 0.00 N ATOM 161 CA CYS A 13 2.329 -15.812 -8.080 1.00 0.00 C ATOM 162 C CYS A 13 2.313 -17.294 -7.824 1.00 0.00 C ATOM 163 O CYS A 13 2.477 -17.743 -6.692 1.00 0.00 O ATOM 164 CB CYS A 13 0.979 -15.231 -7.596 1.00 0.00 C ATOM 165 SG CYS A 13 0.923 -15.039 -5.772 1.00 0.00 S ATOM 0 H CYS A 13 1.725 -15.357 -10.042 1.00 0.00 H new ATOM 0 HA CYS A 13 3.121 -15.292 -7.541 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.812 -14.262 -8.067 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.168 -15.885 -7.916 1.00 0.00 H new ATOM 170 N LEU A 14 2.109 -18.085 -8.892 1.00 0.00 N ATOM 171 CA LEU A 14 2.065 -19.517 -8.739 1.00 0.00 C ATOM 172 C LEU A 14 3.491 -20.016 -8.703 1.00 0.00 C ATOM 173 O LEU A 14 3.745 -21.181 -8.400 1.00 0.00 O ATOM 174 CB LEU A 14 1.338 -20.219 -9.894 1.00 0.00 C ATOM 175 CG LEU A 14 -0.156 -19.864 -9.941 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.756 -20.149 -11.321 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.937 -20.587 -8.832 1.00 0.00 C ATOM 0 H LEU A 14 1.976 -17.748 -9.846 1.00 0.00 H new ATOM 0 HA LEU A 14 1.517 -19.743 -7.824 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.806 -19.940 -10.838 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.450 -21.298 -9.789 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.244 -18.793 -9.761 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.814 -19.887 -11.319 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.236 -19.556 -12.073 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.645 -21.208 -11.554 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.991 -20.315 -8.892 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.833 -21.665 -8.957 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.542 -20.295 -7.859 1.00 0.00 H new ATOM 189 N LEU A 15 4.456 -19.123 -9.017 1.00 0.00 N ATOM 190 CA LEU A 15 5.843 -19.520 -9.001 1.00 0.00 C ATOM 191 C LEU A 15 6.428 -18.986 -7.723 1.00 0.00 C ATOM 192 O LEU A 15 6.235 -17.826 -7.376 1.00 0.00 O ATOM 193 CB LEU A 15 6.655 -18.953 -10.179 1.00 0.00 C ATOM 194 CG LEU A 15 6.147 -19.455 -11.540 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.883 -18.768 -12.701 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.247 -20.987 -11.645 1.00 0.00 C ATOM 0 H LEU A 15 4.286 -18.151 -9.276 1.00 0.00 H new ATOM 0 HA LEU A 15 5.892 -20.606 -9.081 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.609 -17.864 -10.157 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.702 -19.230 -10.061 1.00 0.00 H new ATOM 0 HG LEU A 15 5.093 -19.188 -11.614 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.500 -19.146 -13.649 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.722 -17.691 -12.648 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.950 -18.979 -12.631 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.880 -21.310 -12.619 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.287 -21.292 -11.530 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.645 -21.446 -10.860 1.00 0.00 H new ATOM 208 N THR A 16 7.174 -19.846 -6.994 1.00 0.00 N ATOM 209 CA THR A 16 7.760 -19.419 -5.747 1.00 0.00 C ATOM 210 C THR A 16 9.176 -18.990 -6.025 1.00 0.00 C ATOM 211 O THR A 16 9.857 -18.463 -5.148 1.00 0.00 O ATOM 212 CB THR A 16 7.803 -20.514 -4.711 1.00 0.00 C ATOM 213 OG1 THR A 16 8.570 -21.619 -5.195 1.00 0.00 O ATOM 214 CG2 THR A 16 6.369 -20.959 -4.408 1.00 0.00 C ATOM 0 H THR A 16 7.369 -20.812 -7.256 1.00 0.00 H new ATOM 0 HA THR A 16 7.144 -18.612 -5.351 1.00 0.00 H new ATOM 0 HB THR A 16 8.274 -20.143 -3.801 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.593 -22.324 -4.515 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.384 -21.751 -3.660 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.798 -20.112 -4.028 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.903 -21.331 -5.320 1.00 0.00 H new ATOM 222 N HIS A 17 9.647 -19.208 -7.267 1.00 0.00 N ATOM 223 CA HIS A 17 11.002 -18.828 -7.601 1.00 0.00 C ATOM 224 C HIS A 17 10.934 -17.528 -8.358 1.00 0.00 C ATOM 225 O HIS A 17 11.949 -17.019 -8.826 1.00 0.00 O ATOM 226 CB HIS A 17 11.717 -19.857 -8.490 1.00 0.00 C ATOM 227 CG HIS A 17 11.945 -21.175 -7.805 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.211 -21.504 -7.326 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.065 -22.186 -7.545 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.055 -22.704 -6.790 1.00 0.00 C ATOM 231 NE2 HIS A 17 11.787 -23.155 -6.898 1.00 0.00 N ATOM 0 H HIS A 17 9.115 -19.634 -8.026 1.00 0.00 H new ATOM 0 HA HIS A 17 11.567 -18.752 -6.672 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.127 -20.021 -9.392 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.677 -19.449 -8.807 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.015 -22.216 -7.797 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.852 -23.260 -6.319 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.432 -24.050 -6.561 1.00 0.00 H new ATOM 239 N ARG A 18 9.715 -16.962 -8.488 1.00 0.00 N ATOM 240 CA ARG A 18 9.571 -15.717 -9.204 1.00 0.00 C ATOM 241 C ARG A 18 8.722 -14.798 -8.357 1.00 0.00 C ATOM 242 O ARG A 18 8.530 -13.630 -8.693 1.00 0.00 O ATOM 243 CB ARG A 18 8.879 -15.881 -10.557 1.00 0.00 C ATOM 244 CG ARG A 18 9.792 -16.504 -11.616 1.00 0.00 C ATOM 245 CD ARG A 18 10.629 -15.457 -12.359 1.00 0.00 C ATOM 246 NE ARG A 18 9.716 -14.656 -13.228 1.00 0.00 N ATOM 247 CZ ARG A 18 10.223 -13.680 -14.037 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.565 -13.434 -14.054 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.387 -12.948 -14.829 1.00 0.00 N ATOM 0 H ARG A 18 8.850 -17.349 -8.111 1.00 0.00 H new ATOM 0 HA ARG A 18 10.570 -15.322 -9.391 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.994 -16.505 -10.434 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.537 -14.907 -10.906 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.457 -17.224 -11.139 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.186 -17.056 -12.334 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.143 -14.809 -11.649 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.397 -15.943 -12.961 1.00 0.00 H new ATOM 0 HE ARG A 18 8.712 -14.838 -13.217 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.191 -13.980 -13.462 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.942 -12.705 -14.659 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.383 -13.130 -14.817 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.766 -12.219 -15.433 1.00 0.00 H new ATOM 263 N LYS A 19 8.195 -15.321 -7.226 1.00 0.00 N ATOM 264 CA LYS A 19 7.366 -14.505 -6.366 1.00 0.00 C ATOM 265 C LYS A 19 8.254 -13.469 -5.720 1.00 0.00 C ATOM 266 O LYS A 19 7.787 -12.419 -5.291 1.00 0.00 O ATOM 267 CB LYS A 19 6.680 -15.307 -5.246 1.00 0.00 C ATOM 268 CG LYS A 19 7.671 -15.828 -4.201 1.00 0.00 C ATOM 269 CD LYS A 19 7.002 -16.718 -3.158 1.00 0.00 C ATOM 270 CE LYS A 19 7.922 -17.034 -1.975 1.00 0.00 C ATOM 271 NZ LYS A 19 9.106 -17.800 -2.429 1.00 0.00 N ATOM 0 H LYS A 19 8.335 -16.281 -6.910 1.00 0.00 H new ATOM 0 HA LYS A 19 6.581 -14.067 -6.982 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.938 -14.677 -4.755 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.143 -16.149 -5.684 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.460 -16.389 -4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.147 -14.983 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.101 -16.227 -2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.688 -17.650 -3.628 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.242 -16.108 -1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.376 -17.607 -1.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.170 -18.690 -1.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.015 -18.011 -3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.966 -17.237 -2.269 1.00 0.00 H new ATOM 285 N GLN A 20 9.567 -13.760 -5.640 1.00 0.00 N ATOM 286 CA GLN A 20 10.482 -12.822 -5.030 1.00 0.00 C ATOM 287 C GLN A 20 10.592 -11.627 -5.950 1.00 0.00 C ATOM 288 O GLN A 20 10.630 -10.484 -5.497 1.00 0.00 O ATOM 289 CB GLN A 20 11.896 -13.395 -4.825 1.00 0.00 C ATOM 290 CG GLN A 20 11.936 -14.483 -3.742 1.00 0.00 C ATOM 291 CD GLN A 20 13.318 -15.121 -3.756 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.985 -15.161 -4.784 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.760 -15.634 -2.582 1.00 0.00 N ATOM 0 H GLN A 20 9.994 -14.619 -5.986 1.00 0.00 H new ATOM 0 HA GLN A 20 10.089 -12.569 -4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.257 -13.810 -5.766 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.576 -12.588 -4.551 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.727 -14.052 -2.763 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.169 -15.234 -3.930 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.174 -15.580 -1.749 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.679 -16.074 -2.531 1.00 0.00 H new ATOM 302 N GLY A 21 10.647 -11.884 -7.278 1.00 0.00 N ATOM 303 CA GLY A 21 10.762 -10.793 -8.224 1.00 0.00 C ATOM 304 C GLY A 21 9.429 -10.104 -8.295 1.00 0.00 C ATOM 305 O GLY A 21 9.345 -8.878 -8.203 1.00 0.00 O ATOM 0 H GLY A 21 10.613 -12.816 -7.692 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.537 -10.094 -7.909 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.051 -11.168 -9.206 1.00 0.00 H new ATOM 309 N CYS A 22 8.348 -10.893 -8.461 1.00 0.00 N ATOM 310 CA CYS A 22 7.028 -10.307 -8.550 1.00 0.00 C ATOM 311 C CYS A 22 6.315 -10.630 -7.284 1.00 0.00 C ATOM 312 O CYS A 22 5.616 -11.634 -7.190 1.00 0.00 O ATOM 313 CB CYS A 22 6.195 -10.855 -9.715 1.00 0.00 C ATOM 314 SG CYS A 22 6.897 -10.368 -11.312 1.00 0.00 S ATOM 0 H CYS A 22 8.376 -11.910 -8.533 1.00 0.00 H new ATOM 0 HA CYS A 22 7.148 -9.237 -8.717 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.149 -11.942 -9.652 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.172 -10.487 -9.638 1.00 0.00 H new ATOM 319 N GLN A 23 6.475 -9.762 -6.272 1.00 0.00 N ATOM 320 CA GLN A 23 5.826 -9.997 -5.006 1.00 0.00 C ATOM 321 C GLN A 23 4.581 -9.144 -4.968 1.00 0.00 C ATOM 322 O GLN A 23 3.616 -9.465 -4.280 1.00 0.00 O ATOM 323 CB GLN A 23 6.707 -9.615 -3.801 1.00 0.00 C ATOM 324 CG GLN A 23 6.599 -8.126 -3.431 1.00 0.00 C ATOM 325 CD GLN A 23 7.814 -7.751 -2.602 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.779 -7.788 -1.376 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.922 -7.374 -3.288 1.00 0.00 N ATOM 0 H GLN A 23 7.039 -8.913 -6.318 1.00 0.00 H new ATOM 0 HA GLN A 23 5.611 -11.063 -4.929 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.420 -10.220 -2.941 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.746 -9.854 -4.026 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.550 -7.514 -4.331 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.684 -7.940 -2.869 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.909 -7.357 -4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.768 -7.108 -2.784 1.00 0.00 H new ATOM 336 N LYS A 24 4.593 -8.029 -5.724 1.00 0.00 N ATOM 337 CA LYS A 24 3.445 -7.144 -5.744 1.00 0.00 C ATOM 338 C LYS A 24 2.334 -7.834 -6.497 1.00 0.00 C ATOM 339 O LYS A 24 1.165 -7.726 -6.137 1.00 0.00 O ATOM 340 CB LYS A 24 3.726 -5.802 -6.446 1.00 0.00 C ATOM 341 CG LYS A 24 2.513 -4.869 -6.441 1.00 0.00 C ATOM 342 CD LYS A 24 2.796 -3.540 -7.145 1.00 0.00 C ATOM 343 CE LYS A 24 1.565 -2.633 -7.200 1.00 0.00 C ATOM 344 NZ LYS A 24 1.145 -2.249 -5.835 1.00 0.00 N ATOM 0 H LYS A 24 5.373 -7.736 -6.312 1.00 0.00 H new ATOM 0 HA LYS A 24 3.183 -6.928 -4.708 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.563 -5.307 -5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.030 -5.991 -7.476 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.675 -5.365 -6.930 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.212 -4.675 -5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.602 -3.022 -6.626 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.144 -3.736 -8.159 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.790 -1.740 -7.783 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.749 -3.148 -7.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.421 -1.505 -5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.752 -3.079 -5.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.967 -1.893 -5.306 1.00 0.00 H new ATOM 358 N THR A 25 2.693 -8.566 -7.570 1.00 0.00 N ATOM 359 CA THR A 25 1.676 -9.239 -8.363 1.00 0.00 C ATOM 360 C THR A 25 1.270 -10.492 -7.631 1.00 0.00 C ATOM 361 O THR A 25 0.186 -11.026 -7.849 1.00 0.00 O ATOM 362 CB THR A 25 2.159 -9.633 -9.751 1.00 0.00 C ATOM 363 OG1 THR A 25 1.078 -9.576 -10.677 1.00 0.00 O ATOM 364 CG2 THR A 25 2.739 -11.060 -9.701 1.00 0.00 C ATOM 0 H THR A 25 3.652 -8.697 -7.891 1.00 0.00 H new ATOM 0 HA THR A 25 0.848 -8.543 -8.495 1.00 0.00 H new ATOM 0 HB THR A 25 2.934 -8.939 -10.077 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.397 -9.829 -11.568 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.086 -11.347 -10.694 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.575 -11.089 -9.002 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.967 -11.755 -9.372 1.00 0.00 H new ATOM 372 N CYS A 26 2.148 -10.984 -6.740 1.00 0.00 N ATOM 373 CA CYS A 26 1.832 -12.186 -6.007 1.00 0.00 C ATOM 374 C CYS A 26 0.916 -11.787 -4.869 1.00 0.00 C ATOM 375 O CYS A 26 0.017 -12.532 -4.493 1.00 0.00 O ATOM 376 CB CYS A 26 3.078 -12.876 -5.415 1.00 0.00 C ATOM 377 SG CYS A 26 2.842 -14.686 -5.219 1.00 0.00 S ATOM 0 H CYS A 26 3.055 -10.569 -6.525 1.00 0.00 H new ATOM 0 HA CYS A 26 1.370 -12.896 -6.693 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.935 -12.691 -6.062 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.309 -12.435 -4.446 1.00 0.00 H new ATOM 382 N GLY A 27 1.142 -10.580 -4.299 1.00 0.00 N ATOM 383 CA GLY A 27 0.304 -10.123 -3.207 1.00 0.00 C ATOM 384 C GLY A 27 1.000 -10.475 -1.927 1.00 0.00 C ATOM 385 O GLY A 27 0.377 -10.544 -0.871 1.00 0.00 O ATOM 0 H GLY A 27 1.880 -9.934 -4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.142 -9.047 -3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.677 -10.596 -3.253 1.00 0.00 H new ATOM 389 N LEU A 28 2.329 -10.708 -2.000 1.00 0.00 N ATOM 390 CA LEU A 28 3.076 -11.052 -0.807 1.00 0.00 C ATOM 391 C LEU A 28 3.060 -9.846 0.091 1.00 0.00 C ATOM 392 O LEU A 28 2.951 -9.965 1.309 1.00 0.00 O ATOM 393 CB LEU A 28 4.547 -11.415 -1.086 1.00 0.00 C ATOM 394 CG LEU A 28 4.695 -12.761 -1.806 1.00 0.00 C ATOM 395 CD1 LEU A 28 6.137 -12.979 -2.289 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.221 -13.926 -0.920 1.00 0.00 C ATOM 0 H LEU A 28 2.880 -10.662 -2.857 1.00 0.00 H new ATOM 0 HA LEU A 28 2.608 -11.930 -0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.002 -10.631 -1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.094 -11.449 -0.144 1.00 0.00 H new ATOM 0 HG LEU A 28 4.052 -12.735 -2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.210 -13.942 -2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.413 -12.183 -2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.813 -12.967 -1.434 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.339 -14.865 -1.460 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.816 -13.955 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.171 -13.784 -0.664 1.00 0.00 H new ATOM 408 N CYS A 29 3.176 -8.648 -0.511 1.00 0.00 N ATOM 409 CA CYS A 29 3.175 -7.441 0.276 1.00 0.00 C ATOM 410 C CYS A 29 2.486 -6.361 -0.563 1.00 0.00 C ATOM 411 O CYS A 29 2.883 -6.190 -1.747 1.00 0.00 O ATOM 412 CB CYS A 29 4.594 -6.942 0.633 1.00 0.00 C ATOM 413 SG CYS A 29 4.549 -5.305 1.426 1.00 0.00 S ATOM 414 OXT CYS A 29 1.558 -5.697 -0.027 1.00 0.00 O ATOM 0 H CYS A 29 3.269 -8.509 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 29 2.664 -7.648 1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.074 -7.657 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.201 -6.892 -0.271 1.00 0.00 H new TER 419 CYS A 29