USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 229 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl -113:sc= -0.379 (180deg=-1.42) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0207 F(o=-0.7,f=-0.021) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0149) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0239 X(o=-0.024,f=-0.43) USER MOD Single : A 23 HIS : no HE2:sc= 0.964 K(o=0.96,f=-6.2!) USER MOD Single : A 28 SER OG : rot 19:sc= 0.873 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -10.981 -3.119 0.541 1.00 0.00 N ATOM 11 CA LEU A 2 -10.292 -2.485 -0.573 1.00 0.00 C ATOM 12 C LEU A 2 -11.293 -1.748 -1.462 1.00 0.00 C ATOM 13 O LEU A 2 -12.405 -2.232 -1.687 1.00 0.00 O ATOM 14 CB LEU A 2 -9.509 -3.510 -1.415 1.00 0.00 C ATOM 15 CG LEU A 2 -8.178 -4.008 -0.820 1.00 0.00 C ATOM 16 CD1 LEU A 2 -8.409 -5.007 0.302 1.00 0.00 C ATOM 17 CD2 LEU A 2 -7.311 -4.626 -1.904 1.00 0.00 C ATOM 0 HA LEU A 2 -9.579 -1.774 -0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.151 -4.374 -1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.304 -3.067 -2.389 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.660 -3.146 -0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.449 -5.337 0.698 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.987 -4.535 1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.957 -5.867 -0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.374 -4.973 -1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.836 -5.469 -2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.100 -3.880 -2.670 1.00 0.00 H new ATOM 29 N ILE A 3 -10.890 -0.575 -1.947 1.00 0.00 N ATOM 30 CA ILE A 3 -11.704 0.249 -2.845 1.00 0.00 C ATOM 31 C ILE A 3 -12.844 0.902 -2.061 1.00 0.00 C ATOM 32 O ILE A 3 -14.022 0.805 -2.417 1.00 0.00 O ATOM 33 CB ILE A 3 -12.255 -0.555 -4.056 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.122 -1.329 -4.739 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.920 0.375 -5.064 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.580 -2.166 -5.912 1.00 0.00 C ATOM 0 H ILE A 3 -9.982 -0.165 -1.727 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.058 1.024 -3.256 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.999 -1.260 -3.685 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.366 -0.622 -5.081 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.643 -1.978 -4.006 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.298 -0.209 -5.903 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.747 0.900 -4.585 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.191 1.100 -5.426 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.725 -2.685 -6.345 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.314 -2.897 -5.573 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.032 -1.521 -6.665 1.00 0.00 H new ATOM 48 N GLU A 4 -12.474 1.553 -0.968 1.00 0.00 N ATOM 49 CA GLU A 4 -13.427 2.275 -0.137 1.00 0.00 C ATOM 50 C GLU A 4 -12.908 3.681 0.165 1.00 0.00 C ATOM 51 O GLU A 4 -12.241 4.295 -0.669 1.00 0.00 O ATOM 52 CB GLU A 4 -13.693 1.506 1.161 1.00 0.00 C ATOM 53 CG GLU A 4 -14.302 0.129 0.935 1.00 0.00 C ATOM 54 CD GLU A 4 -14.634 -0.585 2.226 1.00 0.00 C ATOM 55 OE1 GLU A 4 -15.759 -0.402 2.739 1.00 0.00 O ATOM 56 OE2 GLU A 4 -13.782 -1.344 2.731 1.00 0.00 O ATOM 0 H GLU A 4 -11.511 1.596 -0.633 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.368 2.365 -0.681 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.756 1.395 1.707 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.362 2.092 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.209 0.231 0.338 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.607 -0.480 0.357 1.00 0.00 H new ATOM 63 N SER A 5 -13.232 4.191 1.345 1.00 0.00 N ATOM 64 CA SER A 5 -12.815 5.529 1.755 1.00 0.00 C ATOM 65 C SER A 5 -11.355 5.521 2.233 1.00 0.00 C ATOM 66 O SER A 5 -10.487 4.976 1.552 1.00 0.00 O ATOM 67 CB SER A 5 -13.756 6.019 2.858 1.00 0.00 C ATOM 68 OG SER A 5 -15.114 5.836 2.480 1.00 0.00 O ATOM 0 H SER A 5 -13.787 3.695 2.042 1.00 0.00 H new ATOM 0 HA SER A 5 -12.871 6.209 0.905 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.555 5.477 3.782 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.569 7.074 3.060 1.00 0.00 H new ATOM 0 HG SER A 5 -15.699 6.154 3.199 1.00 0.00 H new ATOM 74 N ILE A 6 -11.090 6.156 3.382 1.00 0.00 N ATOM 75 CA ILE A 6 -9.768 6.121 4.025 1.00 0.00 C ATOM 76 C ILE A 6 -8.788 7.121 3.387 1.00 0.00 C ATOM 77 O ILE A 6 -8.750 7.294 2.167 1.00 0.00 O ATOM 78 CB ILE A 6 -9.174 4.687 4.006 1.00 0.00 C ATOM 79 CG1 ILE A 6 -10.051 3.740 4.831 1.00 0.00 C ATOM 80 CG2 ILE A 6 -7.743 4.665 4.524 1.00 0.00 C ATOM 81 CD1 ILE A 6 -9.585 2.302 4.807 1.00 0.00 C ATOM 0 H ILE A 6 -11.782 6.706 3.891 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.913 6.421 5.063 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.157 4.349 2.970 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.074 4.088 5.864 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.073 3.787 4.456 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.361 3.644 4.496 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.120 5.303 3.898 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.722 5.032 5.550 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.255 1.692 5.413 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.589 1.935 3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.574 2.240 5.210 1.00 0.00 H new ATOM 93 N ALA A 7 -8.012 7.791 4.243 1.00 0.00 N ATOM 94 CA ALA A 7 -7.047 8.805 3.818 1.00 0.00 C ATOM 95 C ALA A 7 -5.767 8.165 3.276 1.00 0.00 C ATOM 96 O ALA A 7 -5.470 7.011 3.570 1.00 0.00 O ATOM 97 CB ALA A 7 -6.726 9.729 4.986 1.00 0.00 C ATOM 0 H ALA A 7 -8.036 7.644 5.252 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.492 9.385 3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.007 10.483 4.666 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.639 10.219 5.324 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.302 9.147 5.804 1.00 0.00 H new ATOM 103 N CYS A 8 -5.009 8.928 2.492 1.00 0.00 N ATOM 104 CA CYS A 8 -3.819 8.405 1.823 1.00 0.00 C ATOM 105 C CYS A 8 -2.581 8.446 2.721 1.00 0.00 C ATOM 106 O CYS A 8 -2.348 9.413 3.453 1.00 0.00 O ATOM 107 CB CYS A 8 -3.552 9.176 0.527 1.00 0.00 C ATOM 108 SG CYS A 8 -1.870 8.970 -0.138 1.00 0.00 S ATOM 0 H CYS A 8 -5.198 9.913 2.304 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.019 7.359 1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.270 8.854 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.732 10.236 0.706 1.00 0.00 H new ATOM 113 N MET A 9 -1.795 7.379 2.642 1.00 0.00 N ATOM 114 CA MET A 9 -0.539 7.254 3.376 1.00 0.00 C ATOM 115 C MET A 9 0.637 7.574 2.461 1.00 0.00 C ATOM 116 O MET A 9 0.487 7.638 1.240 1.00 0.00 O ATOM 117 CB MET A 9 -0.396 5.833 3.925 1.00 0.00 C ATOM 118 CG MET A 9 -1.492 5.449 4.908 1.00 0.00 C ATOM 119 SD MET A 9 -1.392 6.344 6.471 1.00 0.00 S ATOM 120 CE MET A 9 0.060 5.587 7.193 1.00 0.00 C ATOM 0 H MET A 9 -2.012 6.569 2.062 1.00 0.00 H new ATOM 0 HA MET A 9 -0.544 7.960 4.206 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.402 5.128 3.093 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.572 5.738 4.417 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.463 5.637 4.451 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.435 4.379 5.106 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.229 5.013 8.073 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.525 4.924 6.464 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.769 6.363 7.482 1.00 0.00 H new ATOM 130 N GLN A 10 1.805 7.775 3.049 1.00 0.00 N ATOM 131 CA GLN A 10 2.993 8.134 2.284 1.00 0.00 C ATOM 132 C GLN A 10 3.664 6.900 1.691 1.00 0.00 C ATOM 133 O GLN A 10 3.300 5.763 2.000 1.00 0.00 O ATOM 134 CB GLN A 10 3.997 8.883 3.164 1.00 0.00 C ATOM 135 CG GLN A 10 3.417 10.103 3.868 1.00 0.00 C ATOM 136 CD GLN A 10 2.828 11.131 2.918 1.00 0.00 C ATOM 137 OE1 GLN A 10 3.394 11.253 1.727 1.00 0.00 O flip ATOM 138 NE2 GLN A 10 1.872 11.823 3.266 1.00 0.00 N flip ATOM 0 H GLN A 10 1.958 7.696 4.054 1.00 0.00 H new ATOM 0 HA GLN A 10 2.671 8.783 1.470 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.390 8.196 3.914 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.839 9.198 2.548 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.643 9.777 4.563 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.200 10.576 4.462 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.463 11.699 4.192 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.488 12.520 2.628 1.00 0.00 H new ATOM 147 N LYS A 11 4.653 7.142 0.844 1.00 0.00 N ATOM 148 CA LYS A 11 5.415 6.084 0.203 1.00 0.00 C ATOM 149 C LYS A 11 6.159 5.230 1.230 1.00 0.00 C ATOM 150 O LYS A 11 6.829 5.753 2.122 1.00 0.00 O ATOM 151 CB LYS A 11 6.400 6.705 -0.790 1.00 0.00 C ATOM 152 CG LYS A 11 7.326 5.701 -1.467 1.00 0.00 C ATOM 153 CD LYS A 11 8.173 6.364 -2.552 1.00 0.00 C ATOM 154 CE LYS A 11 9.006 7.521 -2.006 1.00 0.00 C ATOM 155 NZ LYS A 11 10.000 7.071 -0.996 1.00 0.00 N ATOM 0 H LYS A 11 4.950 8.082 0.582 1.00 0.00 H new ATOM 0 HA LYS A 11 4.724 5.428 -0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.837 7.237 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.006 7.445 -0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.979 5.246 -0.722 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.735 4.897 -1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.834 5.622 -2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.522 6.730 -3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.524 8.013 -2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.345 8.262 -1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.587 7.878 -0.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.503 6.686 -0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.606 6.334 -1.410 1.00 0.00 H new ATOM 169 N GLY A 12 6.028 3.915 1.099 1.00 0.00 N ATOM 170 CA GLY A 12 6.716 2.997 1.988 1.00 0.00 C ATOM 171 C GLY A 12 5.986 2.768 3.299 1.00 0.00 C ATOM 172 O GLY A 12 6.524 2.132 4.206 1.00 0.00 O ATOM 0 H GLY A 12 5.453 3.465 0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.846 2.041 1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.713 3.385 2.198 1.00 0.00 H new ATOM 176 N LEU A 13 4.764 3.269 3.409 1.00 0.00 N ATOM 177 CA LEU A 13 4.004 3.125 4.640 1.00 0.00 C ATOM 178 C LEU A 13 3.043 1.946 4.542 1.00 0.00 C ATOM 179 O LEU A 13 2.657 1.544 3.444 1.00 0.00 O ATOM 180 CB LEU A 13 3.237 4.411 4.951 1.00 0.00 C ATOM 181 CG LEU A 13 4.097 5.642 5.251 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.267 6.693 5.951 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.312 5.287 6.096 1.00 0.00 C ATOM 0 H LEU A 13 4.281 3.775 2.666 1.00 0.00 H new ATOM 0 HA LEU A 13 4.704 2.934 5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.590 4.640 4.104 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.588 4.227 5.807 1.00 0.00 H new ATOM 0 HG LEU A 13 4.458 6.037 4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.886 7.565 6.161 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.434 6.985 5.311 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.881 6.288 6.887 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.897 6.186 6.288 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.984 4.859 7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.926 4.561 5.563 1.00 0.00 H new ATOM 195 N PRO A 14 2.656 1.372 5.695 1.00 0.00 N ATOM 196 CA PRO A 14 1.764 0.210 5.750 1.00 0.00 C ATOM 197 C PRO A 14 0.347 0.562 5.324 1.00 0.00 C ATOM 198 O PRO A 14 -0.281 1.431 5.926 1.00 0.00 O ATOM 199 CB PRO A 14 1.776 -0.207 7.229 1.00 0.00 C ATOM 200 CG PRO A 14 2.861 0.588 7.874 1.00 0.00 C ATOM 201 CD PRO A 14 3.047 1.822 7.037 1.00 0.00 C ATOM 0 HA PRO A 14 2.094 -0.579 5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.813 -0.005 7.699 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.963 -1.276 7.331 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.592 0.851 8.897 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.785 0.012 7.925 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.422 2.644 7.385 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.078 2.174 7.060 1.00 0.00 H new ATOM 209 N CYS A 15 -0.155 -0.115 4.299 1.00 0.00 N ATOM 210 CA CYS A 15 -1.487 0.163 3.788 1.00 0.00 C ATOM 211 C CYS A 15 -2.384 -1.050 3.999 1.00 0.00 C ATOM 212 O CYS A 15 -1.920 -2.184 3.928 1.00 0.00 O ATOM 213 CB CYS A 15 -1.427 0.533 2.301 1.00 0.00 C ATOM 214 SG CYS A 15 -1.110 -0.873 1.179 1.00 0.00 S ATOM 0 H CYS A 15 0.341 -0.859 3.807 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.903 1.010 4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.370 1.001 2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.645 1.279 2.157 1.00 0.00 H new ATOM 219 N MET A 16 -3.657 -0.812 4.284 1.00 0.00 N ATOM 220 CA MET A 16 -4.602 -1.904 4.507 1.00 0.00 C ATOM 221 C MET A 16 -5.826 -1.723 3.626 1.00 0.00 C ATOM 222 O MET A 16 -6.850 -2.385 3.802 1.00 0.00 O ATOM 223 CB MET A 16 -5.014 -1.973 5.982 1.00 0.00 C ATOM 224 CG MET A 16 -3.843 -2.220 6.918 1.00 0.00 C ATOM 225 SD MET A 16 -3.100 -3.844 6.675 1.00 0.00 S ATOM 226 CE MET A 16 -1.495 -3.608 7.434 1.00 0.00 C ATOM 0 H MET A 16 -4.060 0.121 4.367 1.00 0.00 H new ATOM 0 HA MET A 16 -4.113 -2.842 4.245 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.503 -1.039 6.260 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.748 -2.768 6.111 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.087 -1.450 6.761 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.181 -2.129 7.950 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.919 -4.530 7.361 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.964 -2.807 6.920 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.624 -3.343 8.483 1.00 0.00 H new ATOM 236 N GLU A 17 -5.698 -0.812 2.682 1.00 0.00 N ATOM 237 CA GLU A 17 -6.750 -0.501 1.737 1.00 0.00 C ATOM 238 C GLU A 17 -6.120 -0.121 0.399 1.00 0.00 C ATOM 239 O GLU A 17 -5.120 0.581 0.369 1.00 0.00 O ATOM 240 CB GLU A 17 -7.628 0.622 2.321 1.00 0.00 C ATOM 241 CG GLU A 17 -8.262 1.557 1.304 1.00 0.00 C ATOM 242 CD GLU A 17 -9.288 0.883 0.427 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.370 0.535 0.928 1.00 0.00 O ATOM 244 OE2 GLU A 17 -9.009 0.703 -0.777 1.00 0.00 O ATOM 0 H GLU A 17 -4.850 -0.261 2.549 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.393 -1.363 1.561 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.422 0.167 2.914 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.020 1.216 3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.734 2.387 1.830 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.480 1.981 0.675 1.00 0.00 H new ATOM 251 N HIS A 18 -6.684 -0.613 -0.691 1.00 0.00 N ATOM 252 CA HIS A 18 -6.131 -0.391 -2.029 1.00 0.00 C ATOM 253 C HIS A 18 -5.880 1.098 -2.289 1.00 0.00 C ATOM 254 O HIS A 18 -4.820 1.485 -2.780 1.00 0.00 O ATOM 255 CB HIS A 18 -7.103 -0.949 -3.073 1.00 0.00 C ATOM 256 CG HIS A 18 -6.545 -1.040 -4.457 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.567 -1.940 -4.818 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.853 -0.353 -5.577 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.295 -1.800 -6.101 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.064 -0.845 -6.585 1.00 0.00 N ATOM 0 H HIS A 18 -7.534 -1.176 -0.681 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.173 -0.906 -2.099 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.423 -1.942 -2.758 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.993 -0.320 -3.095 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.584 0.437 -5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.567 -2.370 -6.659 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.071 -0.524 -7.553 1.00 0.00 H new ATOM 269 N VAL A 19 -6.861 1.920 -1.947 1.00 0.00 N ATOM 270 CA VAL A 19 -6.782 3.359 -2.166 1.00 0.00 C ATOM 271 C VAL A 19 -6.105 4.085 -1.000 1.00 0.00 C ATOM 272 O VAL A 19 -5.982 5.312 -1.011 1.00 0.00 O ATOM 273 CB VAL A 19 -8.171 3.968 -2.426 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.847 3.265 -3.592 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.036 3.905 -1.183 1.00 0.00 C ATOM 0 H VAL A 19 -7.731 1.612 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.166 3.499 -3.054 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.039 5.019 -2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.829 3.707 -3.764 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.237 3.377 -4.488 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.961 2.206 -3.361 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.011 4.342 -1.396 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.163 2.866 -0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.557 4.462 -0.378 1.00 0.00 H new ATOM 285 N ASP A 20 -5.670 3.322 0.002 1.00 0.00 N ATOM 286 CA ASP A 20 -5.019 3.882 1.197 1.00 0.00 C ATOM 287 C ASP A 20 -3.745 4.608 0.795 1.00 0.00 C ATOM 288 O ASP A 20 -3.333 5.574 1.424 1.00 0.00 O ATOM 289 CB ASP A 20 -4.686 2.759 2.191 1.00 0.00 C ATOM 290 CG ASP A 20 -4.089 3.242 3.496 1.00 0.00 C ATOM 291 OD1 ASP A 20 -4.846 3.690 4.378 1.00 0.00 O ATOM 292 OD2 ASP A 20 -2.865 3.122 3.668 1.00 0.00 O ATOM 0 H ASP A 20 -5.755 2.306 0.014 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.700 4.587 1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.595 2.198 2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.988 2.067 1.719 1.00 0.00 H new ATOM 297 N CYS A 21 -3.136 4.137 -0.271 1.00 0.00 N ATOM 298 CA CYS A 21 -1.991 4.805 -0.858 1.00 0.00 C ATOM 299 C CYS A 21 -2.452 5.635 -2.049 1.00 0.00 C ATOM 300 O CYS A 21 -3.262 5.175 -2.849 1.00 0.00 O ATOM 301 CB CYS A 21 -0.964 3.767 -1.298 1.00 0.00 C ATOM 302 SG CYS A 21 -0.439 2.659 0.043 1.00 0.00 S ATOM 0 H CYS A 21 -3.417 3.284 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.528 5.464 -0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.385 3.171 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.090 4.279 -1.700 1.00 0.00 H new ATOM 307 N CYS A 22 -1.951 6.866 -2.140 1.00 0.00 N ATOM 308 CA CYS A 22 -2.288 7.781 -3.237 1.00 0.00 C ATOM 309 C CYS A 22 -2.086 7.140 -4.610 1.00 0.00 C ATOM 310 O CYS A 22 -2.825 7.430 -5.547 1.00 0.00 O ATOM 311 CB CYS A 22 -1.453 9.065 -3.163 1.00 0.00 C ATOM 312 SG CYS A 22 -1.856 10.172 -1.770 1.00 0.00 S ATOM 0 H CYS A 22 -1.302 7.259 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.345 8.020 -3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.400 8.792 -3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.581 9.617 -4.094 1.00 0.00 H new ATOM 317 N HIS A 23 -1.078 6.278 -4.733 1.00 0.00 N ATOM 318 CA HIS A 23 -0.804 5.617 -6.008 1.00 0.00 C ATOM 319 C HIS A 23 -1.731 4.421 -6.227 1.00 0.00 C ATOM 320 O HIS A 23 -1.725 3.806 -7.291 1.00 0.00 O ATOM 321 CB HIS A 23 0.666 5.191 -6.104 1.00 0.00 C ATOM 322 CG HIS A 23 1.628 6.347 -6.112 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.801 6.362 -5.390 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.582 7.532 -6.767 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.431 7.502 -5.599 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.714 8.228 -6.431 1.00 0.00 N ATOM 0 H HIS A 23 -0.444 6.023 -3.975 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.000 6.340 -6.800 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.902 4.538 -5.264 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.807 4.605 -7.012 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.131 5.608 -4.787 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.799 7.866 -7.431 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.375 7.791 -5.162 1.00 0.00 H new ATOM 335 N GLY A 24 -2.522 4.103 -5.208 1.00 0.00 N ATOM 336 CA GLY A 24 -3.570 3.109 -5.338 1.00 0.00 C ATOM 337 C GLY A 24 -3.075 1.694 -5.568 1.00 0.00 C ATOM 338 O GLY A 24 -3.775 0.893 -6.179 1.00 0.00 O ATOM 0 H GLY A 24 -2.453 4.524 -4.281 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.180 3.124 -4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.220 3.392 -6.166 1.00 0.00 H new ATOM 342 N VAL A 25 -1.878 1.372 -5.099 1.00 0.00 N ATOM 343 CA VAL A 25 -1.365 0.017 -5.246 1.00 0.00 C ATOM 344 C VAL A 25 -0.915 -0.553 -3.908 1.00 0.00 C ATOM 345 O VAL A 25 0.088 -0.111 -3.340 1.00 0.00 O ATOM 346 CB VAL A 25 -0.188 -0.047 -6.230 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.232 -1.489 -6.450 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.551 0.615 -7.548 1.00 0.00 C ATOM 0 H VAL A 25 -1.252 2.019 -4.620 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.188 -0.580 -5.639 1.00 0.00 H new ATOM 0 HB VAL A 25 0.653 0.498 -5.801 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.067 -1.522 -7.150 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.537 -1.928 -5.500 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.606 -2.054 -6.859 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.298 0.558 -8.230 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.406 0.103 -7.989 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.805 1.660 -7.372 1.00 0.00 H new ATOM 358 N CYS A 26 -1.665 -1.519 -3.402 1.00 0.00 N ATOM 359 CA CYS A 26 -1.282 -2.217 -2.186 1.00 0.00 C ATOM 360 C CYS A 26 -0.793 -3.630 -2.486 1.00 0.00 C ATOM 361 O CYS A 26 -1.512 -4.442 -3.071 1.00 0.00 O ATOM 362 CB CYS A 26 -2.441 -2.240 -1.189 1.00 0.00 C ATOM 363 SG CYS A 26 -2.582 -0.711 -0.213 1.00 0.00 S ATOM 0 H CYS A 26 -2.542 -1.837 -3.814 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.453 -1.671 -1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.373 -2.405 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.312 -3.084 -0.512 1.00 0.00 H new ATOM 368 N ASP A 27 0.442 -3.904 -2.100 1.00 0.00 N ATOM 369 CA ASP A 27 1.030 -5.229 -2.246 1.00 0.00 C ATOM 370 C ASP A 27 2.016 -5.430 -1.112 1.00 0.00 C ATOM 371 O ASP A 27 2.729 -4.482 -0.782 1.00 0.00 O ATOM 372 CB ASP A 27 1.755 -5.344 -3.588 1.00 0.00 C ATOM 373 CG ASP A 27 2.143 -6.769 -3.920 1.00 0.00 C ATOM 374 OD1 ASP A 27 1.327 -7.474 -4.553 1.00 0.00 O ATOM 375 OD2 ASP A 27 3.260 -7.193 -3.554 1.00 0.00 O ATOM 0 H ASP A 27 1.066 -3.217 -1.677 1.00 0.00 H new ATOM 0 HA ASP A 27 0.249 -5.989 -2.214 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.114 -4.953 -4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.651 -4.723 -3.567 1.00 0.00 H new ATOM 380 N SER A 28 2.060 -6.633 -0.510 1.00 0.00 N ATOM 381 CA SER A 28 2.914 -6.864 0.666 1.00 0.00 C ATOM 382 C SER A 28 2.667 -5.740 1.660 1.00 0.00 C ATOM 383 O SER A 28 3.562 -4.941 1.929 1.00 0.00 O ATOM 384 CB SER A 28 4.404 -6.988 0.285 1.00 0.00 C ATOM 385 OG SER A 28 4.868 -5.870 -0.458 1.00 0.00 O ATOM 0 H SER A 28 1.524 -7.446 -0.813 1.00 0.00 H new ATOM 0 HA SER A 28 2.653 -7.818 1.125 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.001 -7.091 1.191 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.552 -7.896 -0.299 1.00 0.00 H new ATOM 0 HG SER A 28 4.254 -5.116 -0.333 1.00 0.00 H new ATOM 391 N LEU A 29 1.461 -5.729 2.235 1.00 0.00 N ATOM 392 CA LEU A 29 0.714 -4.500 2.509 1.00 0.00 C ATOM 393 C LEU A 29 1.576 -3.358 3.031 1.00 0.00 C ATOM 394 O LEU A 29 1.737 -3.127 4.231 1.00 0.00 O ATOM 395 CB LEU A 29 -0.402 -4.803 3.512 1.00 0.00 C ATOM 396 CG LEU A 29 -1.488 -5.761 3.014 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.521 -6.011 4.094 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.153 -5.211 1.767 1.00 0.00 C ATOM 0 H LEU A 29 0.974 -6.577 2.525 1.00 0.00 H new ATOM 0 HA LEU A 29 0.306 -4.162 1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.046 -5.224 4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.874 -3.864 3.800 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.014 -6.710 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.283 -6.694 3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.037 -6.451 4.966 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.988 -5.067 4.376 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.922 -5.906 1.428 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.609 -4.247 1.993 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.407 -5.085 0.982 1.00 0.00 H new ATOM 410 N PHE A 30 2.076 -2.635 2.040 1.00 0.00 N ATOM 411 CA PHE A 30 2.736 -1.357 2.160 1.00 0.00 C ATOM 412 C PHE A 30 2.463 -0.643 0.851 1.00 0.00 C ATOM 413 O PHE A 30 2.143 -1.307 -0.140 1.00 0.00 O ATOM 414 CB PHE A 30 4.254 -1.515 2.350 1.00 0.00 C ATOM 415 CG PHE A 30 4.683 -1.926 3.727 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.913 -0.974 4.704 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.872 -3.260 4.042 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.319 -1.344 5.968 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.280 -3.638 5.304 1.00 0.00 C ATOM 420 CZ PHE A 30 5.503 -2.677 6.270 1.00 0.00 C ATOM 0 H PHE A 30 2.025 -2.951 1.072 1.00 0.00 H new ATOM 0 HA PHE A 30 2.367 -0.811 3.028 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.619 -2.254 1.637 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.736 -0.569 2.103 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.773 0.072 4.473 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.698 -4.015 3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.493 -0.590 6.722 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.425 -4.683 5.536 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.821 -2.969 7.260 1.00 0.00 H new ATOM 430 N CYS A 31 2.544 0.673 0.831 1.00 0.00 N ATOM 431 CA CYS A 31 2.422 1.400 -0.423 1.00 0.00 C ATOM 432 C CYS A 31 3.488 0.917 -1.401 1.00 0.00 C ATOM 433 O CYS A 31 4.666 1.251 -1.268 1.00 0.00 O ATOM 434 CB CYS A 31 2.546 2.903 -0.183 1.00 0.00 C ATOM 435 SG CYS A 31 1.190 3.585 0.815 1.00 0.00 S ATOM 0 H CYS A 31 2.692 1.256 1.655 1.00 0.00 H new ATOM 0 HA CYS A 31 1.439 1.209 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.493 3.107 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.574 3.416 -1.144 1.00 0.00 H new ATOM 440 N LEU A 32 3.051 0.114 -2.373 1.00 0.00 N ATOM 441 CA LEU A 32 3.953 -0.547 -3.311 1.00 0.00 C ATOM 442 C LEU A 32 4.722 0.487 -4.123 1.00 0.00 C ATOM 443 O LEU A 32 5.923 0.344 -4.355 1.00 0.00 O ATOM 444 CB LEU A 32 3.135 -1.490 -4.214 1.00 0.00 C ATOM 445 CG LEU A 32 3.924 -2.454 -5.114 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.418 -1.751 -6.362 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.088 -3.076 -4.353 1.00 0.00 C ATOM 0 H LEU A 32 2.065 -0.094 -2.530 1.00 0.00 H new ATOM 0 HA LEU A 32 4.688 -1.140 -2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.478 -2.082 -3.578 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.496 -0.879 -4.851 1.00 0.00 H new ATOM 0 HG LEU A 32 3.249 -3.253 -5.420 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.973 -2.456 -6.981 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.567 -1.366 -6.924 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.070 -0.924 -6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.632 -3.754 -5.011 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.759 -2.289 -4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.707 -3.630 -3.495 1.00 0.00 H new ATOM 459 N TYR A 33 4.024 1.528 -4.540 1.00 0.00 N ATOM 460 CA TYR A 33 4.650 2.634 -5.243 1.00 0.00 C ATOM 461 C TYR A 33 4.819 3.815 -4.303 1.00 0.00 C ATOM 462 O TYR A 33 5.965 4.085 -3.892 1.00 0.00 O ATOM 463 CB TYR A 33 3.827 3.047 -6.463 1.00 0.00 C ATOM 464 CG TYR A 33 3.910 2.073 -7.609 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.963 2.123 -8.508 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.933 1.111 -7.795 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.041 1.236 -9.561 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.001 0.220 -8.844 1.00 0.00 C ATOM 469 CZ TYR A 33 4.056 0.286 -9.727 1.00 0.00 C ATOM 470 OH TYR A 33 4.121 -0.598 -10.780 1.00 0.00 O ATOM 471 OXT TYR A 33 3.798 4.452 -3.965 1.00 0.00 O ATOM 0 H TYR A 33 3.018 1.631 -4.403 1.00 0.00 H new ATOM 0 HA TYR A 33 5.630 2.307 -5.591 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.784 3.157 -6.166 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.166 4.025 -6.804 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.735 2.868 -8.382 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.103 1.058 -7.106 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.870 1.285 -10.252 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.231 -0.526 -8.973 1.00 0.00 H new ATOM 0 HH TYR A 33 3.349 -1.201 -10.749 1.00 0.00 H new