USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 217 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 10 CYS SG : rot 105:sc= 0.986! USER MOD Set 1.2: A 13 CYS SG : rot 109:sc= 0.415 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.345 X(o=-2.5,f=-2.5) USER MOD Set 1.4: A 30 CYS SG : rot -120:sc= -3.59! USER MOD Set 2.1: A 24 GLN : amide:sc= 0.0754 K(o=0.33,f=-0.5) USER MOD Set 2.2: A 28 LYS NZ :NH3+ -124:sc= 0.258 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 159:sc= -0.0802 (180deg=-0.226) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.15 USER MOD Single : A 21 THR OG1 : rot -91:sc= 0.106 USER MOD Single : A 25 GLN : amide:sc= -0.296 K(o=-0.3,f=-2.2!) USER MOD Single : A 27 MET CE :methyl -117:sc= -0.332 (180deg=-1.23) USER MOD Single : A 29 LYS NZ :NH3+ -121:sc= 1.25 (180deg=-0.0878) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 4.082 -10.086 -0.892 1.00 0.00 N ATOM 101 CA LEU A 7 2.674 -9.978 -0.537 1.00 0.00 C ATOM 102 C LEU A 7 1.927 -9.135 -1.563 1.00 0.00 C ATOM 103 O LEU A 7 2.489 -8.719 -2.579 1.00 0.00 O ATOM 104 CB LEU A 7 2.512 -9.341 0.850 1.00 0.00 C ATOM 105 CG LEU A 7 2.535 -10.295 2.048 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.720 -11.548 1.761 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.964 -10.658 2.418 1.00 0.00 C ATOM 0 HA LEU A 7 2.256 -10.985 -0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.307 -8.607 0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.569 -8.795 0.867 1.00 0.00 H new ATOM 0 HG LEU A 7 2.081 -9.783 2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.752 -12.209 2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.686 -11.270 1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.137 -12.063 0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.958 -11.336 3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.447 -11.145 1.571 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.514 -9.753 2.678 1.00 0.00 H new ATOM 119 N TYR A 8 0.685 -8.829 -1.254 1.00 0.00 N ATOM 120 CA TYR A 8 -0.131 -7.989 -2.110 1.00 0.00 C ATOM 121 C TYR A 8 0.149 -6.527 -1.795 1.00 0.00 C ATOM 122 O TYR A 8 -0.320 -5.996 -0.789 1.00 0.00 O ATOM 123 CB TYR A 8 -1.617 -8.321 -1.924 1.00 0.00 C ATOM 124 CG TYR A 8 -1.894 -9.810 -1.872 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.589 -10.549 -0.737 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.445 -10.477 -2.956 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.822 -11.902 -0.681 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.685 -11.836 -2.909 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.369 -12.544 -1.768 1.00 0.00 C ATOM 130 OH TYR A 8 -2.607 -13.896 -1.712 1.00 0.00 O ATOM 0 H TYR A 8 0.213 -9.152 -0.409 1.00 0.00 H new ATOM 0 HA TYR A 8 0.121 -8.177 -3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.973 -7.859 -1.003 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.186 -7.880 -2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.160 -10.050 0.119 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.690 -9.925 -3.851 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.577 -12.459 0.212 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.117 -12.341 -3.760 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.996 -14.195 -2.560 1.00 0.00 H new ATOM 140 N LEU A 9 1.059 -5.947 -2.559 1.00 0.00 N ATOM 141 CA LEU A 9 1.536 -4.602 -2.295 1.00 0.00 C ATOM 142 C LEU A 9 0.562 -3.562 -2.831 1.00 0.00 C ATOM 143 O LEU A 9 0.272 -3.532 -4.031 1.00 0.00 O ATOM 144 CB LEU A 9 2.915 -4.412 -2.935 1.00 0.00 C ATOM 145 CG LEU A 9 3.594 -3.067 -2.673 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.725 -2.808 -1.183 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.959 -3.027 -3.337 1.00 0.00 C ATOM 0 H LEU A 9 1.484 -6.391 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 9 1.614 -4.466 -1.216 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.572 -5.205 -2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.815 -4.543 -4.013 1.00 0.00 H new ATOM 0 HG LEU A 9 2.971 -2.282 -3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.211 -1.846 -1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.735 -2.795 -0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.324 -3.597 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.430 -2.064 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.583 -3.825 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.845 -3.164 -4.412 1.00 0.00 H new ATOM 159 N CYS A 10 0.073 -2.707 -1.940 1.00 0.00 N ATOM 160 CA CYS A 10 -0.822 -1.634 -2.312 1.00 0.00 C ATOM 161 C CYS A 10 -0.127 -0.691 -3.301 1.00 0.00 C ATOM 162 O CYS A 10 -0.708 -0.307 -4.319 1.00 0.00 O ATOM 163 CB CYS A 10 -1.258 -0.908 -1.035 1.00 0.00 C ATOM 164 SG CYS A 10 -0.857 0.866 -0.970 1.00 0.00 S ATOM 0 H CYS A 10 0.289 -2.743 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.708 -2.024 -2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.336 -1.024 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.793 -1.400 -0.181 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.936 1.562 -1.172 1.00 0.00 H new ATOM 169 N GLU A 11 1.161 -0.439 -3.043 1.00 0.00 N ATOM 170 CA GLU A 11 2.031 0.341 -3.930 1.00 0.00 C ATOM 171 C GLU A 11 1.676 1.827 -3.942 1.00 0.00 C ATOM 172 O GLU A 11 2.368 2.631 -4.567 1.00 0.00 O ATOM 173 CB GLU A 11 2.011 -0.216 -5.353 1.00 0.00 C ATOM 174 CG GLU A 11 3.281 -0.958 -5.723 1.00 0.00 C ATOM 175 CD GLU A 11 3.200 -1.604 -7.087 1.00 0.00 C ATOM 176 OE1 GLU A 11 3.367 -0.890 -8.097 1.00 0.00 O ATOM 177 OE2 GLU A 11 2.974 -2.829 -7.157 1.00 0.00 O ATOM 0 H GLU A 11 1.634 -0.774 -2.204 1.00 0.00 H new ATOM 0 HA GLU A 11 3.040 0.249 -3.528 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.160 -0.889 -5.461 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.860 0.604 -6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.122 -0.264 -5.703 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.481 -1.724 -4.974 1.00 0.00 H new ATOM 184 N PHE A 12 0.648 2.204 -3.200 1.00 0.00 N ATOM 185 CA PHE A 12 0.270 3.605 -3.084 1.00 0.00 C ATOM 186 C PHE A 12 0.712 4.138 -1.726 1.00 0.00 C ATOM 187 O PHE A 12 1.589 5.001 -1.651 1.00 0.00 O ATOM 188 CB PHE A 12 -1.235 3.767 -3.282 1.00 0.00 C ATOM 189 CG PHE A 12 -1.759 3.045 -4.496 1.00 0.00 C ATOM 190 CD1 PHE A 12 -1.217 3.289 -5.747 1.00 0.00 C ATOM 191 CD2 PHE A 12 -2.785 2.117 -4.385 1.00 0.00 C ATOM 192 CE1 PHE A 12 -1.685 2.624 -6.863 1.00 0.00 C ATOM 193 CE2 PHE A 12 -3.255 1.447 -5.498 1.00 0.00 C ATOM 194 CZ PHE A 12 -2.705 1.701 -6.739 1.00 0.00 C ATOM 0 H PHE A 12 0.060 1.561 -2.669 1.00 0.00 H new ATOM 0 HA PHE A 12 0.768 4.183 -3.862 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.752 3.397 -2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.471 4.828 -3.369 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.418 4.008 -5.851 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.221 1.916 -3.417 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.254 2.826 -7.832 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.052 0.725 -5.398 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.072 1.179 -7.611 1.00 0.00 H new ATOM 204 N CYS A 13 0.332 3.408 -0.685 1.00 0.00 N ATOM 205 CA CYS A 13 0.923 3.592 0.629 1.00 0.00 C ATOM 206 C CYS A 13 2.141 2.680 0.738 1.00 0.00 C ATOM 207 O CYS A 13 2.948 2.794 1.665 1.00 0.00 O ATOM 208 CB CYS A 13 -0.072 3.245 1.742 1.00 0.00 C ATOM 209 SG CYS A 13 -1.811 3.660 1.385 1.00 0.00 S ATOM 0 H CYS A 13 -0.384 2.683 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 13 1.206 4.638 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.005 2.177 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.229 3.764 2.652 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.486 2.567 1.186 1.00 0.00 H new ATOM 214 N LEU A 14 2.191 1.709 -0.179 1.00 0.00 N ATOM 215 CA LEU A 14 3.242 0.701 -0.213 1.00 0.00 C ATOM 216 C LEU A 14 3.162 -0.198 1.015 1.00 0.00 C ATOM 217 O LEU A 14 4.180 -0.583 1.597 1.00 0.00 O ATOM 218 CB LEU A 14 4.625 1.351 -0.339 1.00 0.00 C ATOM 219 CG LEU A 14 4.884 2.049 -1.674 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.753 3.276 -1.470 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.530 1.090 -2.664 1.00 0.00 C ATOM 0 H LEU A 14 1.498 1.604 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 14 3.091 0.079 -1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.744 2.078 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.386 0.585 -0.191 1.00 0.00 H new ATOM 0 HG LEU A 14 3.928 2.370 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.928 3.762 -2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.249 3.971 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.707 2.978 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.706 1.606 -3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.479 0.736 -2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.868 0.241 -2.833 1.00 0.00 H new ATOM 233 N LYS A 15 1.940 -0.587 1.351 1.00 0.00 N ATOM 234 CA LYS A 15 1.704 -1.527 2.434 1.00 0.00 C ATOM 235 C LYS A 15 1.524 -2.929 1.868 1.00 0.00 C ATOM 236 O LYS A 15 1.006 -3.095 0.760 1.00 0.00 O ATOM 237 CB LYS A 15 0.468 -1.121 3.239 1.00 0.00 C ATOM 238 CG LYS A 15 0.520 0.303 3.760 1.00 0.00 C ATOM 239 CD LYS A 15 1.306 0.392 5.056 1.00 0.00 C ATOM 240 CE LYS A 15 1.816 1.805 5.307 1.00 0.00 C ATOM 241 NZ LYS A 15 0.735 2.714 5.778 1.00 0.00 N ATOM 0 H LYS A 15 1.093 -0.263 0.885 1.00 0.00 H new ATOM 0 HA LYS A 15 2.566 -1.517 3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.417 -1.237 2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.354 -1.803 4.082 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.977 0.949 3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.494 0.670 3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.674 0.080 5.887 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.149 -0.298 5.019 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.614 1.776 6.049 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.249 2.202 4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.125 3.665 5.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.015 2.763 5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.338 2.350 6.668 1.00 0.00 H new ATOM 255 N TYR A 16 1.986 -3.927 2.602 1.00 0.00 N ATOM 256 CA TYR A 16 1.897 -5.303 2.148 1.00 0.00 C ATOM 257 C TYR A 16 0.713 -6.002 2.788 1.00 0.00 C ATOM 258 O TYR A 16 0.702 -6.245 3.993 1.00 0.00 O ATOM 259 CB TYR A 16 3.184 -6.053 2.472 1.00 0.00 C ATOM 260 CG TYR A 16 4.296 -5.771 1.493 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.277 -6.314 0.216 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.366 -4.963 1.848 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.296 -6.059 -0.681 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.387 -4.701 0.958 1.00 0.00 C ATOM 265 CZ TYR A 16 6.349 -5.252 -0.305 1.00 0.00 C ATOM 266 OH TYR A 16 7.365 -4.989 -1.192 1.00 0.00 O ATOM 0 H TYR A 16 2.426 -3.810 3.515 1.00 0.00 H new ATOM 0 HA TYR A 16 1.755 -5.297 1.067 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.513 -5.781 3.475 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.981 -7.124 2.483 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.453 -6.946 -0.081 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.400 -4.532 2.838 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.268 -6.489 -1.671 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.212 -4.068 1.249 1.00 0.00 H new ATOM 0 HH TYR A 16 8.026 -4.403 -0.768 1.00 0.00 H new ATOM 276 N MET A 17 -0.280 -6.323 1.979 1.00 0.00 N ATOM 277 CA MET A 17 -1.465 -7.004 2.472 1.00 0.00 C ATOM 278 C MET A 17 -1.240 -8.504 2.461 1.00 0.00 C ATOM 279 O MET A 17 -0.521 -9.019 1.609 1.00 0.00 O ATOM 280 CB MET A 17 -2.686 -6.642 1.631 1.00 0.00 C ATOM 281 CG MET A 17 -2.953 -5.148 1.568 1.00 0.00 C ATOM 282 SD MET A 17 -3.578 -4.473 3.118 1.00 0.00 S ATOM 283 CE MET A 17 -2.114 -3.651 3.744 1.00 0.00 C ATOM 0 H MET A 17 -0.290 -6.124 0.979 1.00 0.00 H new ATOM 0 HA MET A 17 -1.652 -6.681 3.496 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.546 -7.022 0.619 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.562 -7.143 2.042 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.031 -4.632 1.300 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.673 -4.947 0.775 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.405 -2.894 4.472 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.462 -4.382 4.222 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.583 -3.176 2.919 1.00 0.00 H new ATOM 293 N LYS A 18 -1.758 -9.178 3.473 1.00 0.00 N ATOM 294 CA LYS A 18 -1.519 -10.608 3.635 1.00 0.00 C ATOM 295 C LYS A 18 -2.491 -11.432 2.800 1.00 0.00 C ATOM 296 O LYS A 18 -2.207 -12.581 2.461 1.00 0.00 O ATOM 297 CB LYS A 18 -1.634 -11.003 5.109 1.00 0.00 C ATOM 298 CG LYS A 18 -0.290 -11.198 5.795 1.00 0.00 C ATOM 299 CD LYS A 18 0.322 -9.872 6.213 1.00 0.00 C ATOM 300 CE LYS A 18 1.626 -9.608 5.478 1.00 0.00 C ATOM 301 NZ LYS A 18 2.745 -9.302 6.409 1.00 0.00 N ATOM 0 H LYS A 18 -2.346 -8.762 4.195 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.508 -10.817 3.285 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.195 -10.234 5.640 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.209 -11.926 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.417 -11.833 6.672 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.391 -11.717 5.121 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.382 -9.065 6.010 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.502 -9.875 7.288 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.884 -10.479 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.490 -8.774 4.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.613 -9.129 5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.512 -8.455 6.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.894 -10.108 7.050 1.00 0.00 H new ATOM 315 N SER A 19 -3.629 -10.843 2.461 1.00 0.00 N ATOM 316 CA SER A 19 -4.631 -11.530 1.660 1.00 0.00 C ATOM 317 C SER A 19 -5.178 -10.606 0.573 1.00 0.00 C ATOM 318 O SER A 19 -5.253 -9.389 0.764 1.00 0.00 O ATOM 319 CB SER A 19 -5.766 -12.033 2.554 1.00 0.00 C ATOM 320 OG SER A 19 -5.265 -12.477 3.806 1.00 0.00 O ATOM 0 H SER A 19 -3.881 -9.891 2.728 1.00 0.00 H new ATOM 0 HA SER A 19 -4.160 -12.386 1.176 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.492 -11.235 2.710 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.291 -12.849 2.058 1.00 0.00 H new ATOM 0 HG SER A 19 -6.008 -12.793 4.362 1.00 0.00 H new ATOM 326 N ARG A 20 -5.520 -11.186 -0.575 1.00 0.00 N ATOM 327 CA ARG A 20 -6.031 -10.427 -1.710 1.00 0.00 C ATOM 328 C ARG A 20 -7.330 -9.723 -1.350 1.00 0.00 C ATOM 329 O ARG A 20 -7.530 -8.556 -1.686 1.00 0.00 O ATOM 330 CB ARG A 20 -6.253 -11.353 -2.904 1.00 0.00 C ATOM 331 CG ARG A 20 -6.183 -10.634 -4.233 1.00 0.00 C ATOM 332 CD ARG A 20 -5.601 -11.521 -5.321 1.00 0.00 C ATOM 333 NE ARG A 20 -5.075 -10.737 -6.434 1.00 0.00 N ATOM 334 CZ ARG A 20 -3.978 -11.056 -7.118 1.00 0.00 C ATOM 335 NH1 ARG A 20 -3.275 -12.135 -6.796 1.00 0.00 N ATOM 336 NH2 ARG A 20 -3.580 -10.295 -8.128 1.00 0.00 N ATOM 0 H ARG A 20 -5.451 -12.190 -0.743 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.292 -9.671 -1.976 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.504 -12.145 -2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.227 -11.833 -2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.182 -10.309 -4.524 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.573 -9.737 -4.130 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.805 -12.137 -4.902 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.371 -12.201 -5.687 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.579 -9.892 -6.705 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.574 -12.726 -6.020 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.436 -12.373 -7.324 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.114 -9.464 -8.382 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.739 -10.540 -8.651 1.00 0.00 H new ATOM 350 N THR A 21 -8.189 -10.433 -0.635 1.00 0.00 N ATOM 351 CA THR A 21 -9.456 -9.887 -0.182 1.00 0.00 C ATOM 352 C THR A 21 -9.227 -8.642 0.671 1.00 0.00 C ATOM 353 O THR A 21 -9.880 -7.617 0.482 1.00 0.00 O ATOM 354 CB THR A 21 -10.233 -10.934 0.636 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.323 -11.925 1.141 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.292 -11.608 -0.219 1.00 0.00 C ATOM 0 H THR A 21 -8.027 -11.400 -0.354 1.00 0.00 H new ATOM 0 HA THR A 21 -10.041 -9.615 -1.061 1.00 0.00 H new ATOM 0 HB THR A 21 -10.726 -10.428 1.466 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.254 -12.663 0.500 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.829 -12.344 0.380 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.993 -10.859 -0.587 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.815 -12.105 -1.064 1.00 0.00 H new ATOM 364 N ILE A 22 -8.229 -8.721 1.544 1.00 0.00 N ATOM 365 CA ILE A 22 -7.854 -7.603 2.394 1.00 0.00 C ATOM 366 C ILE A 22 -7.321 -6.438 1.559 1.00 0.00 C ATOM 367 O ILE A 22 -7.693 -5.289 1.782 1.00 0.00 O ATOM 368 CB ILE A 22 -6.801 -8.043 3.441 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.494 -8.670 4.650 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.932 -6.877 3.881 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.644 -9.693 5.369 1.00 0.00 C ATOM 0 H ILE A 22 -7.662 -9.558 1.680 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.747 -7.265 2.921 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.152 -8.784 2.973 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.769 -7.881 5.350 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.420 -9.144 4.323 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.205 -7.222 4.616 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.409 -6.467 3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.558 -6.104 4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.199 -10.096 6.216 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.390 -10.501 4.683 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.730 -9.220 5.727 1.00 0.00 H new ATOM 382 N LEU A 23 -6.504 -6.750 0.558 1.00 0.00 N ATOM 383 CA LEU A 23 -5.965 -5.733 -0.337 1.00 0.00 C ATOM 384 C LEU A 23 -7.090 -5.022 -1.085 1.00 0.00 C ATOM 385 O LEU A 23 -7.077 -3.799 -1.240 1.00 0.00 O ATOM 386 CB LEU A 23 -4.987 -6.363 -1.331 1.00 0.00 C ATOM 387 CG LEU A 23 -4.506 -5.431 -2.447 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.271 -4.658 -2.007 1.00 0.00 C ATOM 389 CD2 LEU A 23 -4.223 -6.221 -3.716 1.00 0.00 C ATOM 0 H LEU A 23 -6.201 -7.701 0.346 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.431 -4.997 0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.118 -6.726 -0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.463 -7.232 -1.785 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.298 -4.713 -2.660 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.946 -4.002 -2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.510 -4.060 -1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.471 -5.358 -1.764 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.882 -5.543 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.450 -6.964 -3.518 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.134 -6.723 -4.043 1.00 0.00 H new ATOM 401 N GLN A 24 -8.087 -5.795 -1.499 1.00 0.00 N ATOM 402 CA GLN A 24 -9.243 -5.249 -2.196 1.00 0.00 C ATOM 403 C GLN A 24 -10.053 -4.342 -1.274 1.00 0.00 C ATOM 404 O GLN A 24 -10.756 -3.438 -1.733 1.00 0.00 O ATOM 405 CB GLN A 24 -10.126 -6.378 -2.731 1.00 0.00 C ATOM 406 CG GLN A 24 -9.563 -7.050 -3.973 1.00 0.00 C ATOM 407 CD GLN A 24 -9.281 -6.070 -5.095 1.00 0.00 C ATOM 408 OE1 GLN A 24 -10.136 -5.262 -5.461 1.00 0.00 O ATOM 409 NE2 GLN A 24 -8.084 -6.143 -5.655 1.00 0.00 N ATOM 0 H GLN A 24 -8.117 -6.805 -1.363 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.883 -4.655 -3.036 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.258 -7.127 -1.950 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.114 -5.979 -2.960 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.642 -7.572 -3.712 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.268 -7.804 -4.324 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.405 -6.827 -5.321 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.840 -5.515 -6.421 1.00 0.00 H new ATOM 418 N GLN A 25 -9.939 -4.574 0.028 1.00 0.00 N ATOM 419 CA GLN A 25 -10.630 -3.760 1.019 1.00 0.00 C ATOM 420 C GLN A 25 -9.800 -2.527 1.370 1.00 0.00 C ATOM 421 O GLN A 25 -10.346 -1.474 1.702 1.00 0.00 O ATOM 422 CB GLN A 25 -10.909 -4.576 2.283 1.00 0.00 C ATOM 423 CG GLN A 25 -11.900 -5.715 2.078 1.00 0.00 C ATOM 424 CD GLN A 25 -11.661 -6.871 3.030 1.00 0.00 C ATOM 425 OE1 GLN A 25 -10.865 -6.767 3.963 1.00 0.00 O ATOM 426 NE2 GLN A 25 -12.341 -7.982 2.800 1.00 0.00 N ATOM 0 H GLN A 25 -9.371 -5.324 0.423 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.579 -3.436 0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -9.970 -4.987 2.653 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.291 -3.910 3.056 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.914 -5.339 2.215 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.829 -6.074 1.051 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.992 -8.029 2.016 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.215 -8.792 3.407 1.00 0.00 H new ATOM 435 N HIS A 26 -8.478 -2.666 1.287 1.00 0.00 N ATOM 436 CA HIS A 26 -7.568 -1.560 1.562 1.00 0.00 C ATOM 437 C HIS A 26 -7.702 -0.491 0.485 1.00 0.00 C ATOM 438 O HIS A 26 -7.774 0.702 0.782 1.00 0.00 O ATOM 439 CB HIS A 26 -6.105 -2.045 1.643 1.00 0.00 C ATOM 440 CG HIS A 26 -5.111 -0.920 1.654 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.788 -0.196 2.787 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.452 -0.320 0.622 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.980 0.809 2.414 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.752 0.763 1.123 1.00 0.00 N ATOM 0 H HIS A 26 -8.014 -3.537 1.031 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.839 -1.135 2.529 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.977 -2.644 2.545 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.897 -2.697 0.795 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.107 -0.391 3.736 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.473 -0.636 -0.410 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.574 1.552 3.084 1.00 0.00 H new ATOM 452 N MET A 27 -7.704 -0.929 -0.768 1.00 0.00 N ATOM 453 CA MET A 27 -7.798 -0.014 -1.895 1.00 0.00 C ATOM 454 C MET A 27 -9.194 0.587 -1.980 1.00 0.00 C ATOM 455 O MET A 27 -10.039 0.330 -1.120 1.00 0.00 O ATOM 456 CB MET A 27 -7.447 -0.730 -3.198 1.00 0.00 C ATOM 457 CG MET A 27 -5.952 -0.845 -3.437 1.00 0.00 C ATOM 458 SD MET A 27 -5.555 -1.447 -5.088 1.00 0.00 S ATOM 459 CE MET A 27 -3.928 -2.141 -4.802 1.00 0.00 C ATOM 0 H MET A 27 -7.641 -1.913 -1.028 1.00 0.00 H new ATOM 0 HA MET A 27 -7.082 0.794 -1.741 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.883 -1.729 -3.184 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.901 -0.195 -4.032 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.489 0.131 -3.290 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.521 -1.518 -2.696 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.192 -1.599 -5.396 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.676 -2.055 -3.745 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.925 -3.192 -5.091 1.00 0.00 H new ATOM 469 N LYS A 28 -9.407 1.436 -2.985 1.00 0.00 N ATOM 470 CA LYS A 28 -10.677 2.151 -3.185 1.00 0.00 C ATOM 471 C LYS A 28 -10.846 3.270 -2.152 1.00 0.00 C ATOM 472 O LYS A 28 -11.489 4.288 -2.423 1.00 0.00 O ATOM 473 CB LYS A 28 -11.877 1.193 -3.140 1.00 0.00 C ATOM 474 CG LYS A 28 -12.067 0.381 -4.416 1.00 0.00 C ATOM 475 CD LYS A 28 -11.120 -0.813 -4.475 1.00 0.00 C ATOM 476 CE LYS A 28 -11.777 -2.027 -5.111 1.00 0.00 C ATOM 477 NZ LYS A 28 -11.074 -2.454 -6.349 1.00 0.00 N ATOM 0 H LYS A 28 -8.702 1.652 -3.690 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.644 2.600 -4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.752 0.509 -2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.782 1.769 -2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.098 0.031 -4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.899 1.021 -5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.230 -0.543 -5.043 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.790 -1.065 -3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.786 -2.850 -4.397 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.816 -1.796 -5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.747 -2.473 -7.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.308 -1.784 -6.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.674 -3.404 -6.211 1.00 0.00 H new ATOM 491 N LYS A 29 -10.172 3.127 -1.020 1.00 0.00 N ATOM 492 CA LYS A 29 -10.114 4.161 -0.014 1.00 0.00 C ATOM 493 C LYS A 29 -8.652 4.415 0.319 1.00 0.00 C ATOM 494 O LYS A 29 -8.318 5.372 1.021 1.00 0.00 O ATOM 495 CB LYS A 29 -10.915 3.757 1.232 1.00 0.00 C ATOM 496 CG LYS A 29 -10.066 3.307 2.410 1.00 0.00 C ATOM 497 CD LYS A 29 -10.167 1.805 2.627 1.00 0.00 C ATOM 498 CE LYS A 29 -11.299 1.457 3.574 1.00 0.00 C ATOM 499 NZ LYS A 29 -11.865 0.110 3.294 1.00 0.00 N ATOM 0 H LYS A 29 -9.650 2.285 -0.779 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.565 5.079 -0.391 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.528 4.603 1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.598 2.951 0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.026 3.582 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.387 3.829 3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.325 1.308 1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.226 1.430 3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.936 1.491 4.601 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.086 2.206 3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.878 0.198 3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.370 -0.313 2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.744 -0.498 4.129 1.00 0.00 H new ATOM 513 N CYS A 30 -7.787 3.585 -0.284 1.00 0.00 N ATOM 514 CA CYS A 30 -6.354 3.744 -0.215 1.00 0.00 C ATOM 515 C CYS A 30 -6.004 5.143 -0.686 1.00 0.00 C ATOM 516 O CYS A 30 -6.222 5.469 -1.848 1.00 0.00 O ATOM 517 CB CYS A 30 -5.688 2.666 -1.085 1.00 0.00 C ATOM 518 SG CYS A 30 -3.955 2.983 -1.542 1.00 0.00 S ATOM 0 H CYS A 30 -8.082 2.780 -0.836 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.991 3.622 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.737 1.715 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.271 2.551 -1.999 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.852 3.044 -2.836 1.00 0.00 H new