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 -156:sc= 1.3 USER MOD Set 1.2: A 13 CYS SG : rot 122:sc= 0.761 USER MOD Set 1.3: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 17 MET CE :methyl -166:sc= -0.064 (180deg=-0.364) USER MOD Set 1.5: A 26 HIS : no HE2:sc= -0.335 K(o=0.38,f=-0.9) USER MOD Set 1.6: A 30 CYS SG : rot 138:sc= -1.29 USER MOD Single : A 8 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= -0.143 (180deg=-0.967) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0948 USER MOD Single : A 21 THR OG1 : rot -91:sc= 0.169 USER MOD Single : A 24 GLN : amide:sc= -0.401 X(o=-0.4,f=-0.58) USER MOD Single : A 25 GLN : amide:sc= 0.863 K(o=0.86,f=0) USER MOD Single : A 27 MET CE :methyl 169:sc= -0.116 (180deg=-0.301) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -155:sc= -0.0233 (180deg=-0.284) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 3.466 -10.675 -1.445 1.00 0.00 N ATOM 101 CA LEU A 7 2.110 -10.434 -0.967 1.00 0.00 C ATOM 102 C LEU A 7 1.377 -9.499 -1.923 1.00 0.00 C ATOM 103 O LEU A 7 1.726 -9.395 -3.099 1.00 0.00 O ATOM 104 CB LEU A 7 2.130 -9.815 0.436 1.00 0.00 C ATOM 105 CG LEU A 7 2.152 -10.795 1.611 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.223 -11.973 1.357 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.571 -11.274 1.878 1.00 0.00 C ATOM 0 HA LEU A 7 1.590 -11.391 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.005 -9.170 0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.253 -9.176 0.540 1.00 0.00 H new ATOM 0 HG LEU A 7 1.793 -10.272 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.258 -12.654 2.207 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.204 -11.610 1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.541 -12.500 0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.568 -11.970 2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.959 -11.776 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.204 -10.420 2.118 1.00 0.00 H new ATOM 119 N TYR A 8 0.396 -8.784 -1.396 1.00 0.00 N ATOM 120 CA TYR A 8 -0.376 -7.835 -2.181 1.00 0.00 C ATOM 121 C TYR A 8 0.000 -6.416 -1.787 1.00 0.00 C ATOM 122 O TYR A 8 -0.067 -6.057 -0.617 1.00 0.00 O ATOM 123 CB TYR A 8 -1.869 -8.088 -1.968 1.00 0.00 C ATOM 124 CG TYR A 8 -2.235 -9.544 -2.096 1.00 0.00 C ATOM 125 CD1 TYR A 8 -2.124 -10.407 -1.014 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.658 -10.062 -3.309 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.426 -11.746 -1.137 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.969 -11.399 -3.439 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.849 -12.236 -2.354 1.00 0.00 C ATOM 130 OH TYR A 8 -3.154 -13.572 -2.487 1.00 0.00 O ATOM 0 H TYR A 8 0.114 -8.845 -0.418 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.153 -7.965 -3.240 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.157 -7.731 -0.979 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.439 -7.509 -2.695 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.795 -10.022 -0.060 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.745 -9.409 -4.165 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.332 -12.406 -0.287 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.305 -11.788 -4.389 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.482 -13.919 -1.631 1.00 0.00 H new ATOM 140 N LEU A 9 0.563 -5.682 -2.728 1.00 0.00 N ATOM 141 CA LEU A 9 1.136 -4.377 -2.432 1.00 0.00 C ATOM 142 C LEU A 9 0.161 -3.241 -2.723 1.00 0.00 C ATOM 143 O LEU A 9 -0.346 -3.122 -3.840 1.00 0.00 O ATOM 144 CB LEU A 9 2.412 -4.188 -3.257 1.00 0.00 C ATOM 145 CG LEU A 9 3.387 -3.129 -2.739 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.740 -3.391 -1.287 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.646 -3.113 -3.587 1.00 0.00 C ATOM 0 H LEU A 9 0.637 -5.965 -3.705 1.00 0.00 H new ATOM 0 HA LEU A 9 1.364 -4.345 -1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.935 -5.143 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.128 -3.926 -4.276 1.00 0.00 H new ATOM 0 HG LEU A 9 2.903 -2.155 -2.807 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.434 -2.627 -0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.834 -3.362 -0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.205 -4.373 -1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.331 -2.355 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.126 -4.090 -3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.386 -2.882 -4.620 1.00 0.00 H new ATOM 159 N CYS A 10 0.081 -2.296 -1.791 1.00 0.00 N ATOM 160 CA CYS A 10 -0.600 -1.057 -2.043 1.00 0.00 C ATOM 161 C CYS A 10 0.379 -0.119 -2.719 1.00 0.00 C ATOM 162 O CYS A 10 1.586 -0.191 -2.491 1.00 0.00 O ATOM 163 CB CYS A 10 -1.128 -0.426 -0.745 1.00 0.00 C ATOM 164 SG CYS A 10 -1.660 1.310 -0.940 1.00 0.00 S ATOM 0 H CYS A 10 0.484 -2.377 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.464 -1.243 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.969 -1.016 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.349 -0.475 0.016 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.603 1.913 0.210 1.00 0.00 H new ATOM 169 N GLU A 11 -0.138 0.720 -3.569 1.00 0.00 N ATOM 170 CA GLU A 11 0.682 1.649 -4.328 1.00 0.00 C ATOM 171 C GLU A 11 0.741 3.013 -3.647 1.00 0.00 C ATOM 172 O GLU A 11 1.500 3.893 -4.058 1.00 0.00 O ATOM 173 CB GLU A 11 0.135 1.791 -5.745 1.00 0.00 C ATOM 174 CG GLU A 11 0.299 0.533 -6.581 1.00 0.00 C ATOM 175 CD GLU A 11 0.132 0.789 -8.062 1.00 0.00 C ATOM 176 OE1 GLU A 11 1.062 1.347 -8.680 1.00 0.00 O ATOM 177 OE2 GLU A 11 -0.928 0.432 -8.618 1.00 0.00 O ATOM 0 H GLU A 11 -1.137 0.788 -3.763 1.00 0.00 H new ATOM 0 HA GLU A 11 1.695 1.250 -4.374 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.923 2.050 -5.695 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.642 2.618 -6.242 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.286 0.107 -6.399 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.432 -0.209 -6.260 1.00 0.00 H new ATOM 184 N PHE A 12 -0.054 3.179 -2.603 1.00 0.00 N ATOM 185 CA PHE A 12 -0.098 4.434 -1.867 1.00 0.00 C ATOM 186 C PHE A 12 0.573 4.278 -0.504 1.00 0.00 C ATOM 187 O PHE A 12 1.188 5.213 0.009 1.00 0.00 O ATOM 188 CB PHE A 12 -1.547 4.904 -1.699 1.00 0.00 C ATOM 189 CG PHE A 12 -2.402 4.678 -2.920 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.336 5.542 -3.999 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.271 3.601 -2.983 1.00 0.00 C ATOM 192 CE1 PHE A 12 -3.120 5.335 -5.120 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.056 3.389 -4.099 1.00 0.00 C ATOM 194 CZ PHE A 12 -3.981 4.258 -5.169 1.00 0.00 C ATOM 0 H PHE A 12 -0.680 2.458 -2.244 1.00 0.00 H new ATOM 0 HA PHE A 12 0.447 5.187 -2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.993 4.382 -0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.549 5.967 -1.456 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.665 6.387 -3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.335 2.918 -2.149 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.058 6.016 -5.956 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.728 2.544 -4.135 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.595 4.095 -6.043 1.00 0.00 H new ATOM 204 N CYS A 13 0.541 3.064 0.027 1.00 0.00 N ATOM 205 CA CYS A 13 1.225 2.760 1.270 1.00 0.00 C ATOM 206 C CYS A 13 2.532 2.041 0.986 1.00 0.00 C ATOM 207 O CYS A 13 3.478 2.112 1.771 1.00 0.00 O ATOM 208 CB CYS A 13 0.352 1.874 2.159 1.00 0.00 C ATOM 209 SG CYS A 13 -1.251 2.605 2.603 1.00 0.00 S ATOM 0 H CYS A 13 0.047 2.274 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 13 1.427 3.699 1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.177 0.927 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.899 1.646 3.074 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.210 1.819 2.212 1.00 0.00 H new ATOM 214 N LEU A 14 2.512 1.238 -0.070 1.00 0.00 N ATOM 215 CA LEU A 14 3.622 0.363 -0.407 1.00 0.00 C ATOM 216 C LEU A 14 3.835 -0.650 0.710 1.00 0.00 C ATOM 217 O LEU A 14 4.955 -1.075 0.990 1.00 0.00 O ATOM 218 CB LEU A 14 4.896 1.164 -0.688 1.00 0.00 C ATOM 219 CG LEU A 14 5.024 1.664 -2.128 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.856 2.934 -2.179 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.632 0.585 -3.012 1.00 0.00 C ATOM 0 H LEU A 14 1.725 1.177 -0.716 1.00 0.00 H new ATOM 0 HA LEU A 14 3.378 -0.176 -1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.928 2.021 -0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.760 0.542 -0.454 1.00 0.00 H new ATOM 0 HG LEU A 14 4.028 1.895 -2.505 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.936 3.275 -3.211 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.377 3.707 -1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.852 2.732 -1.785 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.716 0.956 -4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.622 0.323 -2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.994 -0.299 -2.999 1.00 0.00 H new ATOM 233 N LYS A 15 2.728 -1.056 1.312 1.00 0.00 N ATOM 234 CA LYS A 15 2.738 -2.058 2.363 1.00 0.00 C ATOM 235 C LYS A 15 2.143 -3.352 1.832 1.00 0.00 C ATOM 236 O LYS A 15 1.234 -3.320 1.000 1.00 0.00 O ATOM 237 CB LYS A 15 1.932 -1.567 3.567 1.00 0.00 C ATOM 238 CG LYS A 15 2.643 -1.751 4.898 1.00 0.00 C ATOM 239 CD LYS A 15 1.768 -2.483 5.901 1.00 0.00 C ATOM 240 CE LYS A 15 1.223 -1.535 6.954 1.00 0.00 C ATOM 241 NZ LYS A 15 -0.245 -1.343 6.824 1.00 0.00 N ATOM 0 H LYS A 15 1.799 -0.700 1.085 1.00 0.00 H new ATOM 0 HA LYS A 15 3.765 -2.235 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.702 -0.510 3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.981 -2.099 3.597 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.567 -2.309 4.744 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.922 -0.777 5.300 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.941 -2.966 5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.346 -3.272 6.383 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.451 -1.925 7.946 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.724 -0.571 6.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.576 -0.689 7.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.462 -0.947 5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.726 -2.259 6.932 1.00 0.00 H new ATOM 255 N TYR A 16 2.680 -4.481 2.267 1.00 0.00 N ATOM 256 CA TYR A 16 2.226 -5.769 1.779 1.00 0.00 C ATOM 257 C TYR A 16 1.070 -6.294 2.618 1.00 0.00 C ATOM 258 O TYR A 16 1.208 -6.526 3.819 1.00 0.00 O ATOM 259 CB TYR A 16 3.381 -6.770 1.780 1.00 0.00 C ATOM 260 CG TYR A 16 4.281 -6.649 0.570 1.00 0.00 C ATOM 261 CD1 TYR A 16 3.837 -7.031 -0.690 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.570 -6.146 0.686 1.00 0.00 C ATOM 263 CE1 TYR A 16 4.650 -6.912 -1.800 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.391 -6.028 -0.420 1.00 0.00 C ATOM 265 CZ TYR A 16 5.926 -6.413 -1.660 1.00 0.00 C ATOM 266 OH TYR A 16 6.736 -6.286 -2.765 1.00 0.00 O ATOM 0 H TYR A 16 3.430 -4.529 2.957 1.00 0.00 H new ATOM 0 HA TYR A 16 1.870 -5.640 0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.976 -6.626 2.682 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.976 -7.781 1.823 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.839 -7.428 -0.803 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.937 -5.842 1.655 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.287 -7.209 -2.773 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.392 -5.636 -0.313 1.00 0.00 H new ATOM 0 HH TYR A 16 7.603 -5.918 -2.494 1.00 0.00 H new ATOM 276 N MET A 17 -0.071 -6.460 1.975 1.00 0.00 N ATOM 277 CA MET A 17 -1.264 -6.969 2.623 1.00 0.00 C ATOM 278 C MET A 17 -1.212 -8.488 2.674 1.00 0.00 C ATOM 279 O MET A 17 -0.736 -9.128 1.735 1.00 0.00 O ATOM 280 CB MET A 17 -2.510 -6.503 1.865 1.00 0.00 C ATOM 281 CG MET A 17 -2.725 -5.000 1.913 1.00 0.00 C ATOM 282 SD MET A 17 -2.568 -4.318 3.575 1.00 0.00 S ATOM 283 CE MET A 17 -1.705 -2.790 3.222 1.00 0.00 C ATOM 0 H MET A 17 -0.196 -6.245 0.986 1.00 0.00 H new ATOM 0 HA MET A 17 -1.312 -6.584 3.642 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.430 -6.817 0.824 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.386 -7.000 2.282 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.003 -4.514 1.257 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.716 -4.768 1.523 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.313 -2.371 4.149 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.881 -2.987 2.536 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.395 -2.080 2.766 1.00 0.00 H new ATOM 293 N LYS A 18 -1.600 -9.050 3.811 1.00 0.00 N ATOM 294 CA LYS A 18 -1.466 -10.489 4.035 1.00 0.00 C ATOM 295 C LYS A 18 -2.582 -11.279 3.358 1.00 0.00 C ATOM 296 O LYS A 18 -2.501 -12.500 3.230 1.00 0.00 O ATOM 297 CB LYS A 18 -1.456 -10.792 5.537 1.00 0.00 C ATOM 298 CG LYS A 18 -0.529 -9.893 6.340 1.00 0.00 C ATOM 299 CD LYS A 18 0.933 -10.210 6.069 1.00 0.00 C ATOM 300 CE LYS A 18 1.710 -8.970 5.655 1.00 0.00 C ATOM 301 NZ LYS A 18 1.479 -7.827 6.580 1.00 0.00 N ATOM 0 H LYS A 18 -2.009 -8.536 4.592 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.520 -10.800 3.591 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.470 -10.691 5.925 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.159 -11.830 5.686 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.728 -8.850 6.092 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.737 -10.013 7.403 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.384 -10.640 6.963 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.003 -10.962 5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.774 -9.203 5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.420 -8.682 4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.299 -7.188 6.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.627 -7.309 6.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.349 -8.185 7.548 1.00 0.00 H new ATOM 315 N SER A 19 -3.634 -10.591 2.944 1.00 0.00 N ATOM 316 CA SER A 19 -4.764 -11.255 2.312 1.00 0.00 C ATOM 317 C SER A 19 -5.216 -10.503 1.064 1.00 0.00 C ATOM 318 O SER A 19 -5.067 -9.278 0.972 1.00 0.00 O ATOM 319 CB SER A 19 -5.922 -11.380 3.304 1.00 0.00 C ATOM 320 OG SER A 19 -5.441 -11.617 4.619 1.00 0.00 O ATOM 0 H SER A 19 -3.730 -9.579 3.033 1.00 0.00 H new ATOM 0 HA SER A 19 -4.446 -12.252 2.008 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.518 -10.468 3.290 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.579 -12.195 3.001 1.00 0.00 H new ATOM 0 HG SER A 19 -6.199 -11.692 5.236 1.00 0.00 H new ATOM 326 N ARG A 20 -5.794 -11.242 0.125 1.00 0.00 N ATOM 327 CA ARG A 20 -6.307 -10.671 -1.110 1.00 0.00 C ATOM 328 C ARG A 20 -7.480 -9.750 -0.818 1.00 0.00 C ATOM 329 O ARG A 20 -7.537 -8.625 -1.312 1.00 0.00 O ATOM 330 CB ARG A 20 -6.754 -11.787 -2.053 1.00 0.00 C ATOM 331 CG ARG A 20 -6.492 -11.491 -3.516 1.00 0.00 C ATOM 332 CD ARG A 20 -6.252 -12.768 -4.304 1.00 0.00 C ATOM 333 NE ARG A 20 -6.068 -12.512 -5.731 1.00 0.00 N ATOM 334 CZ ARG A 20 -6.715 -13.163 -6.694 1.00 0.00 C ATOM 335 NH1 ARG A 20 -7.647 -14.055 -6.379 1.00 0.00 N ATOM 336 NH2 ARG A 20 -6.454 -12.904 -7.968 1.00 0.00 N ATOM 0 H ARG A 20 -5.919 -12.252 0.200 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.513 -10.094 -1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.240 -12.709 -1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.820 -11.964 -1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.342 -10.955 -3.938 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.625 -10.837 -3.607 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.370 -13.275 -3.911 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.096 -13.443 -4.164 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.402 -11.790 -6.006 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.866 -14.240 -5.400 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.144 -14.555 -7.116 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.755 -12.203 -8.213 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.953 -13.406 -8.703 1.00 0.00 H new ATOM 350 N THR A 21 -8.385 -10.228 0.025 1.00 0.00 N ATOM 351 CA THR A 21 -9.563 -9.475 0.419 1.00 0.00 C ATOM 352 C THR A 21 -9.183 -8.150 1.069 1.00 0.00 C ATOM 353 O THR A 21 -9.816 -7.120 0.823 1.00 0.00 O ATOM 354 CB THR A 21 -10.395 -10.301 1.406 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.573 -11.343 1.950 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.602 -10.911 0.718 1.00 0.00 C ATOM 0 H THR A 21 -8.321 -11.151 0.455 1.00 0.00 H new ATOM 0 HA THR A 21 -10.144 -9.264 -0.479 1.00 0.00 H new ATOM 0 HB THR A 21 -10.750 -9.647 2.202 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.657 -12.148 1.397 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.177 -11.492 1.439 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.228 -10.117 0.310 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.270 -11.562 -0.090 1.00 0.00 H new ATOM 364 N ILE A 22 -8.130 -8.182 1.880 1.00 0.00 N ATOM 365 CA ILE A 22 -7.649 -6.995 2.558 1.00 0.00 C ATOM 366 C ILE A 22 -7.204 -5.940 1.553 1.00 0.00 C ATOM 367 O ILE A 22 -7.695 -4.819 1.569 1.00 0.00 O ATOM 368 CB ILE A 22 -6.478 -7.335 3.504 1.00 0.00 C ATOM 369 CG1 ILE A 22 -6.979 -8.151 4.697 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.789 -6.071 3.984 1.00 0.00 C ATOM 371 CD1 ILE A 22 -5.881 -8.590 5.641 1.00 0.00 C ATOM 0 H ILE A 22 -7.594 -9.026 2.081 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.474 -6.597 3.149 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.753 -7.931 2.950 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.706 -7.558 5.251 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.502 -9.033 4.328 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.967 -6.335 4.649 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.400 -5.521 3.127 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.504 -5.448 4.521 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.314 -9.163 6.461 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.165 -9.211 5.103 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.372 -7.713 6.040 1.00 0.00 H new ATOM 382 N LEU A 23 -6.293 -6.317 0.661 1.00 0.00 N ATOM 383 CA LEU A 23 -5.771 -5.391 -0.341 1.00 0.00 C ATOM 384 C LEU A 23 -6.874 -4.928 -1.295 1.00 0.00 C ATOM 385 O LEU A 23 -6.872 -3.781 -1.745 1.00 0.00 O ATOM 386 CB LEU A 23 -4.636 -6.054 -1.130 1.00 0.00 C ATOM 387 CG LEU A 23 -3.536 -5.117 -1.661 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.532 -5.121 -3.176 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.699 -3.698 -1.136 1.00 0.00 C ATOM 0 H LEU A 23 -5.900 -7.257 0.611 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.383 -4.514 0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.168 -6.804 -0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.072 -6.584 -1.977 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.579 -5.492 -1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.750 -4.455 -3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.344 -6.132 -3.537 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.500 -4.779 -3.543 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.903 -3.069 -1.534 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.665 -3.303 -1.450 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.646 -3.704 -0.047 1.00 0.00 H new ATOM 401 N GLN A 24 -7.816 -5.819 -1.588 1.00 0.00 N ATOM 402 CA GLN A 24 -8.917 -5.502 -2.493 1.00 0.00 C ATOM 403 C GLN A 24 -9.743 -4.334 -1.968 1.00 0.00 C ATOM 404 O GLN A 24 -10.004 -3.373 -2.689 1.00 0.00 O ATOM 405 CB GLN A 24 -9.808 -6.724 -2.704 1.00 0.00 C ATOM 406 CG GLN A 24 -9.576 -7.420 -4.034 1.00 0.00 C ATOM 407 CD GLN A 24 -9.606 -6.461 -5.206 1.00 0.00 C ATOM 408 OE1 GLN A 24 -8.567 -6.121 -5.771 1.00 0.00 O ATOM 409 NE2 GLN A 24 -10.795 -6.015 -5.574 1.00 0.00 N ATOM 0 H GLN A 24 -7.840 -6.767 -1.212 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.486 -5.211 -3.451 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.634 -7.434 -1.896 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.852 -6.418 -2.640 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.612 -7.929 -4.010 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.338 -8.186 -4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.631 -6.323 -5.078 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.876 -5.363 -6.354 1.00 0.00 H new ATOM 418 N GLN A 25 -10.131 -4.397 -0.702 1.00 0.00 N ATOM 419 CA GLN A 25 -10.900 -3.312 -0.104 1.00 0.00 C ATOM 420 C GLN A 25 -9.981 -2.165 0.300 1.00 0.00 C ATOM 421 O GLN A 25 -10.404 -1.008 0.372 1.00 0.00 O ATOM 422 CB GLN A 25 -11.708 -3.808 1.100 1.00 0.00 C ATOM 423 CG GLN A 25 -10.865 -4.309 2.263 1.00 0.00 C ATOM 424 CD GLN A 25 -11.642 -5.234 3.175 1.00 0.00 C ATOM 425 OE1 GLN A 25 -12.145 -4.822 4.224 1.00 0.00 O ATOM 426 NE2 GLN A 25 -11.757 -6.489 2.779 1.00 0.00 N ATOM 0 H GLN A 25 -9.930 -5.176 -0.075 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.603 -2.944 -0.851 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -12.345 -2.997 1.453 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.367 -4.612 0.773 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.990 -4.833 1.877 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.499 -3.458 2.837 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.326 -6.789 1.905 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.277 -7.158 3.347 1.00 0.00 H new ATOM 435 N HIS A 26 -8.715 -2.486 0.540 1.00 0.00 N ATOM 436 CA HIS A 26 -7.733 -1.484 0.926 1.00 0.00 C ATOM 437 C HIS A 26 -7.520 -0.478 -0.199 1.00 0.00 C ATOM 438 O HIS A 26 -7.594 0.729 0.024 1.00 0.00 O ATOM 439 CB HIS A 26 -6.390 -2.132 1.299 1.00 0.00 C ATOM 440 CG HIS A 26 -5.336 -1.128 1.659 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.974 -0.819 2.958 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.646 -0.270 0.863 1.00 0.00 C ATOM 443 CE1 HIS A 26 -4.115 0.211 2.907 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.895 0.561 1.663 1.00 0.00 N ATOM 0 H HIS A 26 -8.346 -3.434 0.474 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.123 -0.966 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.541 -2.810 2.139 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.039 -2.735 0.462 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.301 -1.289 3.802 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.681 -0.244 -0.216 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.668 0.684 3.769 1.00 0.00 H new ATOM 452 N MET A 27 -7.195 -0.979 -1.387 1.00 0.00 N ATOM 453 CA MET A 27 -6.866 -0.119 -2.520 1.00 0.00 C ATOM 454 C MET A 27 -8.096 0.624 -3.023 1.00 0.00 C ATOM 455 O MET A 27 -7.984 1.607 -3.752 1.00 0.00 O ATOM 456 CB MET A 27 -6.234 -0.932 -3.649 1.00 0.00 C ATOM 457 CG MET A 27 -4.721 -1.014 -3.554 1.00 0.00 C ATOM 458 SD MET A 27 -3.947 -1.465 -5.119 1.00 0.00 S ATOM 459 CE MET A 27 -3.379 0.135 -5.690 1.00 0.00 C ATOM 0 H MET A 27 -7.152 -1.978 -1.591 1.00 0.00 H new ATOM 0 HA MET A 27 -6.142 0.621 -2.178 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.647 -1.941 -3.637 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.508 -0.487 -4.606 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.329 -0.052 -3.224 1.00 0.00 H new ATOM 0 HG3 MET A 27 -4.448 -1.747 -2.794 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.714 0.002 -6.543 1.00 0.00 H new ATOM 0 HE2 MET A 27 -4.235 0.740 -5.989 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.842 0.639 -4.886 1.00 0.00 H new ATOM 469 N LYS A 28 -9.262 0.199 -2.564 1.00 0.00 N ATOM 470 CA LYS A 28 -10.504 0.877 -2.898 1.00 0.00 C ATOM 471 C LYS A 28 -10.669 2.122 -2.035 1.00 0.00 C ATOM 472 O LYS A 28 -11.115 3.165 -2.509 1.00 0.00 O ATOM 473 CB LYS A 28 -11.699 -0.065 -2.710 1.00 0.00 C ATOM 474 CG LYS A 28 -12.270 -0.594 -4.016 1.00 0.00 C ATOM 475 CD LYS A 28 -11.251 -1.432 -4.772 1.00 0.00 C ATOM 476 CE LYS A 28 -11.331 -1.185 -6.271 1.00 0.00 C ATOM 477 NZ LYS A 28 -10.020 -1.373 -6.943 1.00 0.00 N ATOM 0 H LYS A 28 -9.374 -0.614 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.466 1.178 -3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.393 -0.907 -2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.484 0.462 -2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.156 -1.195 -3.810 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.590 0.241 -4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.248 -1.196 -4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.422 -2.489 -4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.063 -1.863 -6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.687 -0.171 -6.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.124 -1.194 -7.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.327 -0.709 -6.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.690 -2.348 -6.794 1.00 0.00 H new ATOM 491 N LYS A 29 -10.241 2.022 -0.783 1.00 0.00 N ATOM 492 CA LYS A 29 -10.292 3.153 0.135 1.00 0.00 C ATOM 493 C LYS A 29 -9.083 4.057 -0.068 1.00 0.00 C ATOM 494 O LYS A 29 -9.194 5.284 -0.056 1.00 0.00 O ATOM 495 CB LYS A 29 -10.342 2.661 1.581 1.00 0.00 C ATOM 496 CG LYS A 29 -11.218 3.513 2.487 1.00 0.00 C ATOM 497 CD LYS A 29 -10.396 4.526 3.267 1.00 0.00 C ATOM 498 CE LYS A 29 -10.426 4.244 4.760 1.00 0.00 C ATOM 499 NZ LYS A 29 -11.797 4.362 5.319 1.00 0.00 N ATOM 0 H LYS A 29 -9.854 1.169 -0.380 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.196 3.726 -0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.711 1.635 1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.329 2.641 1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.965 4.034 1.888 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.759 2.870 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.365 4.507 2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.780 5.529 3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.043 3.241 4.948 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.763 4.940 5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.740 4.585 6.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.309 5.121 4.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.303 3.463 5.190 1.00 0.00 H new ATOM 513 N CYS A 30 -7.932 3.433 -0.276 1.00 0.00 N ATOM 514 CA CYS A 30 -6.690 4.150 -0.513 1.00 0.00 C ATOM 515 C CYS A 30 -6.721 4.854 -1.869 1.00 0.00 C ATOM 516 O CYS A 30 -6.038 5.857 -2.077 1.00 0.00 O ATOM 517 CB CYS A 30 -5.513 3.177 -0.447 1.00 0.00 C ATOM 518 SG CYS A 30 -4.093 3.790 0.516 1.00 0.00 S ATOM 0 H CYS A 30 -7.834 2.418 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.571 4.909 0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.856 2.238 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.182 2.955 -1.461 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.620 2.828 1.252 1.00 0.00 H new