USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 297 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 7 THR OG1 : rot 64:sc= 0.436 USER MOD Single : A 16 THR OG1 : rot -19:sc= -0.0728! USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0903 F(o=-2.5!,f=-0.09) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.197 USER MOD Single : A 58 THR OG1 : rot -6:sc= 0.602 USER MOD Single : A 59 TYR OH : rot 157:sc= 0.0406 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.255 -7.155 1.722 1.00 0.00 N ATOM 84 CA GLU A 6 10.738 -7.459 0.349 1.00 0.00 C ATOM 85 C GLU A 6 10.180 -6.428 -0.621 1.00 0.00 C ATOM 86 O GLU A 6 9.011 -6.100 -0.589 1.00 0.00 O ATOM 87 CB GLU A 6 10.282 -8.891 -0.048 1.00 0.00 C ATOM 88 CG GLU A 6 8.812 -9.203 0.303 1.00 0.00 C ATOM 89 CD GLU A 6 8.558 -9.279 1.807 1.00 0.00 C ATOM 90 OE1 GLU A 6 9.087 -10.171 2.448 1.00 0.00 O ATOM 91 OE2 GLU A 6 7.822 -8.398 2.221 1.00 0.00 O ATOM 0 HA GLU A 6 11.827 -7.416 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.424 -9.022 -1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 6 10.925 -9.617 0.450 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.171 -8.435 -0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.528 -10.150 -0.156 1.00 0.00 H new ATOM 98 N THR A 7 11.034 -5.944 -1.473 1.00 0.00 N ATOM 99 CA THR A 7 10.605 -4.921 -2.466 1.00 0.00 C ATOM 100 C THR A 7 10.083 -5.603 -3.718 1.00 0.00 C ATOM 101 O THR A 7 10.647 -5.525 -4.797 1.00 0.00 O ATOM 102 CB THR A 7 11.799 -4.046 -2.786 1.00 0.00 C ATOM 103 OG1 THR A 7 12.782 -4.987 -3.209 1.00 0.00 O ATOM 104 CG2 THR A 7 12.392 -3.483 -1.503 1.00 0.00 C ATOM 0 H THR A 7 12.016 -6.213 -1.526 1.00 0.00 H new ATOM 0 HA THR A 7 9.800 -4.308 -2.061 1.00 0.00 H new ATOM 0 HB THR A 7 11.532 -3.250 -3.481 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.478 -5.432 -4.028 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.250 -2.855 -1.744 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.640 -2.887 -0.985 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.711 -4.303 -0.859 1.00 0.00 H new ATOM 112 N LEU A 8 9.001 -6.278 -3.495 1.00 0.00 N ATOM 113 CA LEU A 8 8.334 -7.012 -4.611 1.00 0.00 C ATOM 114 C LEU A 8 7.762 -5.961 -5.592 1.00 0.00 C ATOM 115 O LEU A 8 7.525 -4.836 -5.200 1.00 0.00 O ATOM 116 CB LEU A 8 7.191 -7.913 -4.033 1.00 0.00 C ATOM 117 CG LEU A 8 7.002 -7.810 -2.494 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.429 -6.441 -2.052 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.044 -8.928 -2.037 1.00 0.00 C ATOM 0 H LEU A 8 8.542 -6.358 -2.588 1.00 0.00 H new ATOM 0 HA LEU A 8 9.041 -7.657 -5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.253 -7.645 -4.520 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.399 -8.951 -4.292 1.00 0.00 H new ATOM 0 HG LEU A 8 7.984 -7.915 -2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.318 -6.426 -0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.109 -5.646 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.456 -6.286 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.902 -8.867 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.082 -8.810 -2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.469 -9.899 -2.293 1.00 0.00 H new ATOM 131 N CYS A 9 7.547 -6.316 -6.835 1.00 0.00 N ATOM 132 CA CYS A 9 6.991 -5.329 -7.825 1.00 0.00 C ATOM 133 C CYS A 9 6.220 -6.003 -8.974 1.00 0.00 C ATOM 134 O CYS A 9 6.602 -7.066 -9.406 1.00 0.00 O ATOM 135 CB CYS A 9 8.122 -4.506 -8.444 1.00 0.00 C ATOM 136 SG CYS A 9 7.581 -3.219 -9.597 1.00 0.00 S ATOM 0 H CYS A 9 7.731 -7.246 -7.211 1.00 0.00 H new ATOM 0 HA CYS A 9 6.301 -4.698 -7.265 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.693 -4.039 -7.642 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.800 -5.181 -8.967 1.00 0.00 H new ATOM 141 N GLY A 10 5.163 -5.366 -9.418 1.00 0.00 N ATOM 142 CA GLY A 10 4.307 -5.890 -10.551 1.00 0.00 C ATOM 143 C GLY A 10 3.751 -7.331 -10.473 1.00 0.00 C ATOM 144 O GLY A 10 4.490 -8.285 -10.564 1.00 0.00 O ATOM 0 H GLY A 10 4.842 -4.477 -9.035 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.457 -5.216 -10.659 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.893 -5.814 -11.467 1.00 0.00 H new ATOM 148 N GLY A 11 2.454 -7.473 -10.309 1.00 0.00 N ATOM 149 CA GLY A 11 1.839 -8.852 -10.225 1.00 0.00 C ATOM 150 C GLY A 11 2.462 -9.699 -9.107 1.00 0.00 C ATOM 151 O GLY A 11 2.335 -10.905 -9.072 1.00 0.00 O ATOM 0 H GLY A 11 1.793 -6.701 -10.229 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.767 -8.760 -10.053 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.966 -9.363 -11.179 1.00 0.00 H new ATOM 155 N GLU A 12 3.115 -8.978 -8.241 1.00 0.00 N ATOM 156 CA GLU A 12 3.828 -9.512 -7.049 1.00 0.00 C ATOM 157 C GLU A 12 3.487 -8.455 -5.989 1.00 0.00 C ATOM 158 O GLU A 12 2.794 -8.700 -5.025 1.00 0.00 O ATOM 159 CB GLU A 12 5.320 -9.562 -7.409 1.00 0.00 C ATOM 160 CG GLU A 12 6.116 -10.165 -6.246 1.00 0.00 C ATOM 161 CD GLU A 12 7.642 -9.956 -6.433 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.029 -9.072 -7.186 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.346 -10.704 -5.780 1.00 0.00 O ATOM 0 H GLU A 12 3.186 -7.964 -8.322 1.00 0.00 H new ATOM 0 HA GLU A 12 3.561 -10.513 -6.709 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.466 -10.159 -8.309 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.684 -8.558 -7.629 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.797 -9.707 -5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.900 -11.231 -6.170 1.00 0.00 H new ATOM 170 N LEU A 13 3.992 -7.268 -6.191 1.00 0.00 N ATOM 171 CA LEU A 13 3.711 -6.153 -5.229 1.00 0.00 C ATOM 172 C LEU A 13 2.199 -6.058 -5.028 1.00 0.00 C ATOM 173 O LEU A 13 1.699 -5.951 -3.927 1.00 0.00 O ATOM 174 CB LEU A 13 4.308 -4.893 -5.851 1.00 0.00 C ATOM 175 CG LEU A 13 3.773 -3.545 -5.313 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.848 -2.508 -5.629 1.00 0.00 C ATOM 177 CD2 LEU A 13 2.569 -3.094 -6.146 1.00 0.00 C ATOM 0 H LEU A 13 4.588 -7.018 -6.980 1.00 0.00 H new ATOM 0 HA LEU A 13 4.152 -6.307 -4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.388 -4.917 -5.703 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.133 -4.926 -6.926 1.00 0.00 H new ATOM 0 HG LEU A 13 3.519 -3.643 -4.257 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.526 -1.530 -5.271 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.779 -2.787 -5.135 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.007 -2.466 -6.706 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.196 -2.144 -5.762 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.871 -2.972 -7.186 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.781 -3.845 -6.083 1.00 0.00 H new ATOM 189 N VAL A 14 1.509 -6.109 -6.134 1.00 0.00 N ATOM 190 CA VAL A 14 0.016 -6.031 -6.112 1.00 0.00 C ATOM 191 C VAL A 14 -0.478 -7.156 -5.176 1.00 0.00 C ATOM 192 O VAL A 14 -1.432 -7.005 -4.435 1.00 0.00 O ATOM 193 CB VAL A 14 -0.502 -6.227 -7.571 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.018 -5.963 -7.642 1.00 0.00 C ATOM 195 CG2 VAL A 14 0.201 -5.231 -8.535 1.00 0.00 C ATOM 0 H VAL A 14 1.918 -6.202 -7.064 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.351 -5.071 -5.748 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.283 -7.254 -7.865 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.364 -6.104 -8.666 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.540 -6.658 -6.984 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.224 -4.940 -7.327 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.172 -5.381 -9.548 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.009 -4.209 -8.219 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.277 -5.403 -8.515 1.00 0.00 H new ATOM 205 N ASP A 15 0.233 -8.249 -5.250 1.00 0.00 N ATOM 206 CA ASP A 15 -0.110 -9.428 -4.415 1.00 0.00 C ATOM 207 C ASP A 15 0.241 -9.096 -2.968 1.00 0.00 C ATOM 208 O ASP A 15 -0.418 -9.558 -2.059 1.00 0.00 O ATOM 209 CB ASP A 15 0.699 -10.656 -4.861 1.00 0.00 C ATOM 210 CG ASP A 15 -0.115 -11.868 -4.427 1.00 0.00 C ATOM 211 OD1 ASP A 15 -1.095 -12.135 -5.106 1.00 0.00 O ATOM 212 OD2 ASP A 15 0.267 -12.466 -3.439 1.00 0.00 O ATOM 0 H ASP A 15 1.042 -8.373 -5.859 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.171 -9.656 -4.518 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.851 -10.653 -5.940 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.687 -10.662 -4.400 1.00 0.00 H new ATOM 217 N THR A 16 1.257 -8.301 -2.752 1.00 0.00 N ATOM 218 CA THR A 16 1.611 -7.966 -1.337 1.00 0.00 C ATOM 219 C THR A 16 0.307 -7.498 -0.637 1.00 0.00 C ATOM 220 O THR A 16 -0.124 -8.005 0.383 1.00 0.00 O ATOM 221 CB THR A 16 2.728 -6.855 -1.355 1.00 0.00 C ATOM 222 OG1 THR A 16 3.363 -7.021 -0.105 1.00 0.00 O ATOM 223 CG2 THR A 16 2.286 -5.393 -1.192 1.00 0.00 C ATOM 0 H THR A 16 1.844 -7.878 -3.471 1.00 0.00 H new ATOM 0 HA THR A 16 2.011 -8.818 -0.787 1.00 0.00 H new ATOM 0 HB THR A 16 3.247 -6.977 -2.306 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.772 -7.518 0.499 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.160 -4.743 -1.224 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.606 -5.126 -2.001 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.778 -5.271 -0.235 1.00 0.00 H new ATOM 231 N LEU A 17 -0.318 -6.528 -1.238 1.00 0.00 N ATOM 232 CA LEU A 17 -1.577 -5.998 -0.662 1.00 0.00 C ATOM 233 C LEU A 17 -2.578 -7.132 -0.536 1.00 0.00 C ATOM 234 O LEU A 17 -3.373 -7.146 0.376 1.00 0.00 O ATOM 235 CB LEU A 17 -2.144 -4.968 -1.567 1.00 0.00 C ATOM 236 CG LEU A 17 -1.130 -3.855 -1.813 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.582 -2.994 -2.951 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.145 -2.947 -0.623 1.00 0.00 C ATOM 0 H LEU A 17 -0.011 -6.081 -2.102 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.372 -5.560 0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.428 -5.425 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.051 -4.551 -1.130 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.157 -4.306 -2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.853 -2.202 -3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.674 -3.601 -3.852 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.549 -2.552 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.428 -2.140 -0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.143 -2.527 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.875 -3.512 0.269 1.00 0.00 H new ATOM 250 N GLN A 18 -2.528 -8.066 -1.444 1.00 0.00 N ATOM 251 CA GLN A 18 -3.510 -9.179 -1.322 1.00 0.00 C ATOM 252 C GLN A 18 -3.334 -9.826 0.064 1.00 0.00 C ATOM 253 O GLN A 18 -4.300 -10.290 0.635 1.00 0.00 O ATOM 254 CB GLN A 18 -3.253 -10.228 -2.463 1.00 0.00 C ATOM 255 CG GLN A 18 -4.265 -11.410 -2.408 1.00 0.00 C ATOM 256 CD GLN A 18 -3.559 -12.768 -2.217 1.00 0.00 C ATOM 257 OE1 GLN A 18 -2.414 -13.007 -2.774 1.00 0.00 O flip ATOM 258 NE2 GLN A 18 -4.055 -13.650 -1.547 1.00 0.00 N flip ATOM 0 H GLN A 18 -1.881 -8.110 -2.232 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.530 -8.808 -1.422 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.325 -9.734 -3.432 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.238 -10.616 -2.377 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.967 -11.248 -1.590 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.848 -11.431 -3.329 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.956 -13.500 -1.092 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.571 -14.541 -1.438 1.00 0.00 H new ATOM 267 N PHE A 19 -2.129 -9.844 0.576 1.00 0.00 N ATOM 268 CA PHE A 19 -1.963 -10.470 1.924 1.00 0.00 C ATOM 269 C PHE A 19 -2.173 -9.387 2.988 1.00 0.00 C ATOM 270 O PHE A 19 -2.689 -9.682 4.050 1.00 0.00 O ATOM 271 CB PHE A 19 -0.522 -11.112 2.077 1.00 0.00 C ATOM 272 CG PHE A 19 0.550 -10.134 2.615 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.526 -9.730 3.940 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.538 -9.637 1.796 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.461 -8.850 4.434 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.476 -8.757 2.284 1.00 0.00 C ATOM 277 CZ PHE A 19 2.447 -8.362 3.592 1.00 0.00 C ATOM 0 H PHE A 19 -1.285 -9.470 0.142 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.695 -11.268 2.047 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.587 -11.969 2.748 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.199 -11.490 1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.241 -10.113 4.597 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.577 -9.941 0.760 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.427 -8.542 5.469 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.243 -8.374 1.627 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.189 -7.673 3.967 1.00 0.00 H new ATOM 287 N VAL A 20 -1.768 -8.171 2.701 1.00 0.00 N ATOM 288 CA VAL A 20 -1.932 -7.088 3.665 1.00 0.00 C ATOM 289 C VAL A 20 -3.386 -6.651 3.711 1.00 0.00 C ATOM 290 O VAL A 20 -4.070 -6.792 4.704 1.00 0.00 O ATOM 291 CB VAL A 20 -1.041 -5.920 3.227 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.059 -4.991 4.354 1.00 0.00 C ATOM 293 CG2 VAL A 20 0.401 -6.312 3.002 1.00 0.00 C ATOM 0 H VAL A 20 -1.327 -7.901 1.822 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.645 -7.423 4.662 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.415 -5.520 2.285 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.442 -4.123 4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.083 -4.668 4.543 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.666 -5.487 5.241 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.972 -5.436 2.694 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.818 -6.711 3.927 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.454 -7.072 2.223 1.00 0.00 H new ATOM 303 N CYS A 21 -3.794 -6.112 2.596 1.00 0.00 N ATOM 304 CA CYS A 21 -5.179 -5.620 2.450 1.00 0.00 C ATOM 305 C CYS A 21 -6.251 -6.682 2.644 1.00 0.00 C ATOM 306 O CYS A 21 -7.137 -6.560 3.471 1.00 0.00 O ATOM 307 CB CYS A 21 -5.339 -5.034 1.096 1.00 0.00 C ATOM 308 SG CYS A 21 -7.060 -4.641 0.726 1.00 0.00 S ATOM 0 H CYS A 21 -3.210 -5.993 1.768 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.324 -4.885 3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.736 -4.129 1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.959 -5.734 0.351 1.00 0.00 H new ATOM 313 N GLY A 22 -6.134 -7.708 1.852 1.00 0.00 N ATOM 314 CA GLY A 22 -7.113 -8.828 1.924 1.00 0.00 C ATOM 315 C GLY A 22 -8.237 -8.720 0.878 1.00 0.00 C ATOM 316 O GLY A 22 -8.182 -7.974 -0.087 1.00 0.00 O ATOM 0 H GLY A 22 -5.399 -7.821 1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.586 -9.772 1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.554 -8.853 2.920 1.00 0.00 H new ATOM 320 N ASP A 23 -9.242 -9.512 1.140 1.00 0.00 N ATOM 321 CA ASP A 23 -10.462 -9.617 0.293 1.00 0.00 C ATOM 322 C ASP A 23 -11.237 -8.297 0.116 1.00 0.00 C ATOM 323 O ASP A 23 -12.259 -8.068 0.735 1.00 0.00 O ATOM 324 CB ASP A 23 -11.380 -10.727 0.926 1.00 0.00 C ATOM 325 CG ASP A 23 -12.598 -11.027 0.027 1.00 0.00 C ATOM 326 OD1 ASP A 23 -12.377 -11.083 -1.171 1.00 0.00 O ATOM 327 OD2 ASP A 23 -13.672 -11.192 0.586 1.00 0.00 O ATOM 0 H ASP A 23 -9.263 -10.124 1.955 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.147 -9.879 -0.717 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.802 -11.639 1.075 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.722 -10.402 1.909 1.00 0.00 H new ATOM 332 N ARG A 24 -10.705 -7.445 -0.721 1.00 0.00 N ATOM 333 CA ARG A 24 -11.360 -6.137 -1.004 1.00 0.00 C ATOM 334 C ARG A 24 -10.565 -5.401 -2.063 1.00 0.00 C ATOM 335 O ARG A 24 -11.091 -4.529 -2.729 1.00 0.00 O ATOM 336 CB ARG A 24 -11.474 -5.309 0.311 1.00 0.00 C ATOM 337 CG ARG A 24 -10.206 -5.294 1.173 1.00 0.00 C ATOM 338 CD ARG A 24 -10.616 -5.162 2.669 1.00 0.00 C ATOM 339 NE ARG A 24 -11.433 -3.912 2.894 1.00 0.00 N ATOM 340 CZ ARG A 24 -12.729 -3.947 2.787 1.00 0.00 C ATOM 341 NH1 ARG A 24 -13.402 -4.618 3.676 1.00 0.00 N ATOM 342 NH2 ARG A 24 -13.266 -3.306 1.792 1.00 0.00 N ATOM 0 H ARG A 24 -9.833 -7.604 -1.226 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.370 -6.295 -1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.735 -4.282 0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.296 -5.708 0.905 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.634 -6.209 1.018 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.563 -4.463 0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.191 -6.037 2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.724 -5.136 3.294 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.967 -3.036 3.131 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.912 -5.098 4.431 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.419 -4.663 3.618 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.675 -2.801 1.132 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.279 -3.308 1.671 1.00 0.00 H new ATOM 356 N GLY A 25 -9.316 -5.755 -2.201 1.00 0.00 N ATOM 357 CA GLY A 25 -8.512 -5.057 -3.248 1.00 0.00 C ATOM 358 C GLY A 25 -7.818 -3.843 -2.655 1.00 0.00 C ATOM 359 O GLY A 25 -7.892 -3.663 -1.465 1.00 0.00 O ATOM 0 H GLY A 25 -8.831 -6.469 -1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.772 -5.741 -3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.160 -4.750 -4.069 1.00 0.00 H new ATOM 363 N PHE A 26 -7.170 -3.006 -3.417 1.00 0.00 N ATOM 364 CA PHE A 26 -6.466 -1.816 -2.804 1.00 0.00 C ATOM 365 C PHE A 26 -6.410 -0.730 -3.824 1.00 0.00 C ATOM 366 O PHE A 26 -6.648 -0.990 -4.990 1.00 0.00 O ATOM 367 CB PHE A 26 -5.018 -2.206 -2.385 1.00 0.00 C ATOM 368 CG PHE A 26 -4.777 -3.569 -2.996 1.00 0.00 C ATOM 369 CD1 PHE A 26 -5.128 -4.674 -2.273 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.271 -3.706 -4.255 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.986 -5.922 -2.788 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.121 -4.955 -4.788 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.476 -6.081 -4.062 1.00 0.00 C ATOM 0 H PHE A 26 -7.091 -3.083 -4.431 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.008 -1.483 -1.919 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.294 -1.478 -2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.918 -2.238 -1.300 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.525 -4.553 -1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.991 -2.833 -4.827 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.270 -6.786 -2.205 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.722 -5.066 -5.785 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.356 -7.067 -4.486 1.00 0.00 H new ATOM 383 N TYR A 27 -6.095 0.451 -3.389 1.00 0.00 N ATOM 384 CA TYR A 27 -6.034 1.557 -4.358 1.00 0.00 C ATOM 385 C TYR A 27 -4.679 2.242 -4.488 1.00 0.00 C ATOM 386 O TYR A 27 -4.255 3.094 -3.729 1.00 0.00 O ATOM 387 CB TYR A 27 -7.167 2.563 -3.966 1.00 0.00 C ATOM 388 CG TYR A 27 -7.393 2.836 -2.436 1.00 0.00 C ATOM 389 CD1 TYR A 27 -6.395 2.704 -1.482 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.647 3.250 -1.983 1.00 0.00 C ATOM 391 CE1 TYR A 27 -6.641 2.977 -0.156 1.00 0.00 C ATOM 392 CE2 TYR A 27 -8.881 3.521 -0.643 1.00 0.00 C ATOM 393 CZ TYR A 27 -7.871 3.386 0.278 1.00 0.00 C ATOM 394 OH TYR A 27 -8.058 3.663 1.616 1.00 0.00 O ATOM 0 H TYR A 27 -5.881 0.692 -2.421 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.184 1.144 -5.356 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.954 3.516 -4.450 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.104 2.195 -4.385 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.410 2.382 -1.785 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.454 3.362 -2.692 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.841 2.865 0.561 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.862 3.840 -0.322 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.985 3.943 1.766 1.00 0.00 H new ATOM 635 N ILE A 42 1.278 2.433 -3.557 1.00 0.00 N ATOM 636 CA ILE A 42 2.246 1.283 -3.445 1.00 0.00 C ATOM 637 C ILE A 42 3.334 1.264 -4.451 1.00 0.00 C ATOM 638 O ILE A 42 4.418 1.621 -4.107 1.00 0.00 O ATOM 639 CB ILE A 42 1.620 -0.144 -3.600 1.00 0.00 C ATOM 640 CG1 ILE A 42 0.284 -0.134 -4.330 1.00 0.00 C ATOM 641 CG2 ILE A 42 1.586 -0.822 -2.255 1.00 0.00 C ATOM 642 CD1 ILE A 42 -0.744 0.288 -3.327 1.00 0.00 C ATOM 0 HA ILE A 42 2.611 1.474 -2.436 1.00 0.00 H new ATOM 0 HB ILE A 42 2.258 -0.740 -4.253 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.308 0.555 -5.174 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.053 -1.121 -4.731 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.151 -1.816 -2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.600 -0.909 -1.866 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.982 -0.232 -1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.726 0.312 -3.800 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.757 -0.421 -2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.498 1.281 -2.950 1.00 0.00 H new ATOM 654 N VAL A 43 3.054 0.837 -5.642 1.00 0.00 N ATOM 655 CA VAL A 43 4.139 0.799 -6.700 1.00 0.00 C ATOM 656 C VAL A 43 5.363 1.726 -6.433 1.00 0.00 C ATOM 657 O VAL A 43 6.450 1.234 -6.223 1.00 0.00 O ATOM 658 CB VAL A 43 3.504 1.135 -8.084 1.00 0.00 C ATOM 659 CG1 VAL A 43 2.610 -0.054 -8.438 1.00 0.00 C ATOM 660 CG2 VAL A 43 2.630 2.396 -8.072 1.00 0.00 C ATOM 0 H VAL A 43 2.136 0.512 -5.946 1.00 0.00 H new ATOM 0 HA VAL A 43 4.547 -0.211 -6.678 1.00 0.00 H new ATOM 0 HB VAL A 43 4.307 1.319 -8.798 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.134 0.123 -9.403 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.214 -0.960 -8.492 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.844 -0.174 -7.672 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.223 2.566 -9.069 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.812 2.265 -7.363 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.233 3.254 -7.775 1.00 0.00 H new ATOM 670 N GLU A 44 5.238 3.026 -6.412 1.00 0.00 N ATOM 671 CA GLU A 44 6.461 3.870 -6.144 1.00 0.00 C ATOM 672 C GLU A 44 7.045 3.479 -4.775 1.00 0.00 C ATOM 673 O GLU A 44 8.232 3.454 -4.532 1.00 0.00 O ATOM 674 CB GLU A 44 6.021 5.343 -6.208 1.00 0.00 C ATOM 675 CG GLU A 44 6.091 5.749 -7.689 1.00 0.00 C ATOM 676 CD GLU A 44 5.293 7.034 -7.950 1.00 0.00 C ATOM 677 OE1 GLU A 44 5.773 8.101 -7.605 1.00 0.00 O ATOM 678 OE2 GLU A 44 4.207 6.901 -8.489 1.00 0.00 O ATOM 0 H GLU A 44 4.370 3.539 -6.563 1.00 0.00 H new ATOM 0 HA GLU A 44 7.248 3.711 -6.881 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.010 5.464 -5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.674 5.971 -5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.131 5.898 -7.979 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.700 4.942 -8.309 1.00 0.00 H new ATOM 685 N GLU A 45 6.185 3.162 -3.868 1.00 0.00 N ATOM 686 CA GLU A 45 6.609 2.750 -2.502 1.00 0.00 C ATOM 687 C GLU A 45 7.018 1.261 -2.409 1.00 0.00 C ATOM 688 O GLU A 45 8.130 1.018 -1.977 1.00 0.00 O ATOM 689 CB GLU A 45 5.481 2.994 -1.580 1.00 0.00 C ATOM 690 CG GLU A 45 5.056 4.471 -1.712 1.00 0.00 C ATOM 691 CD GLU A 45 3.623 4.652 -1.198 1.00 0.00 C ATOM 692 OE1 GLU A 45 2.860 3.710 -1.326 1.00 0.00 O ATOM 693 OE2 GLU A 45 3.309 5.712 -0.695 1.00 0.00 O ATOM 0 H GLU A 45 5.175 3.169 -4.012 1.00 0.00 H new ATOM 0 HA GLU A 45 7.490 3.335 -2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.646 2.336 -1.820 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.775 2.774 -0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.737 5.106 -1.146 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.120 4.785 -2.754 1.00 0.00 H new ATOM 700 N CYS A 46 6.192 0.295 -2.779 1.00 0.00 N ATOM 701 CA CYS A 46 6.716 -1.103 -2.633 1.00 0.00 C ATOM 702 C CYS A 46 7.537 -1.545 -3.845 1.00 0.00 C ATOM 703 O CYS A 46 8.280 -2.501 -3.741 1.00 0.00 O ATOM 704 CB CYS A 46 5.500 -2.042 -2.365 1.00 0.00 C ATOM 705 SG CYS A 46 5.769 -3.305 -1.096 1.00 0.00 S ATOM 0 H CYS A 46 5.247 0.403 -3.149 1.00 0.00 H new ATOM 0 HA CYS A 46 7.409 -1.151 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 46 4.647 -1.431 -2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.231 -2.538 -3.298 1.00 0.00 H new ATOM 710 N CYS A 47 7.396 -0.856 -4.953 1.00 0.00 N ATOM 711 CA CYS A 47 8.204 -1.274 -6.141 1.00 0.00 C ATOM 712 C CYS A 47 9.478 -0.411 -6.063 1.00 0.00 C ATOM 713 O CYS A 47 10.557 -0.968 -6.022 1.00 0.00 O ATOM 714 CB CYS A 47 7.550 -0.979 -7.526 1.00 0.00 C ATOM 715 SG CYS A 47 8.501 -1.539 -8.961 1.00 0.00 S ATOM 0 H CYS A 47 6.781 -0.053 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 47 8.343 -2.354 -6.095 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.568 -1.451 -7.554 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.390 0.096 -7.613 1.00 0.00 H new ATOM 720 N PHE A 48 9.369 0.908 -6.039 1.00 0.00 N ATOM 721 CA PHE A 48 10.568 1.736 -5.965 1.00 0.00 C ATOM 722 C PHE A 48 11.095 1.934 -4.511 1.00 0.00 C ATOM 723 O PHE A 48 12.296 1.824 -4.357 1.00 0.00 O ATOM 724 CB PHE A 48 10.176 3.026 -6.643 1.00 0.00 C ATOM 725 CG PHE A 48 9.986 2.939 -8.162 1.00 0.00 C ATOM 726 CD1 PHE A 48 8.837 2.371 -8.673 1.00 0.00 C ATOM 727 CD2 PHE A 48 10.928 3.445 -9.034 1.00 0.00 C ATOM 728 CE1 PHE A 48 8.625 2.309 -10.030 1.00 0.00 C ATOM 729 CE2 PHE A 48 10.720 3.384 -10.396 1.00 0.00 C ATOM 730 CZ PHE A 48 9.567 2.816 -10.898 1.00 0.00 C ATOM 0 H PHE A 48 8.488 1.421 -6.069 1.00 0.00 H new ATOM 0 HA PHE A 48 11.417 1.263 -6.459 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.248 3.383 -6.198 1.00 0.00 H new ATOM 0 HB3 PHE A 48 10.940 3.775 -6.432 1.00 0.00 H new ATOM 0 HD1 PHE A 48 8.095 1.970 -7.999 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.833 3.891 -8.648 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.720 1.863 -10.415 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.462 3.782 -11.072 1.00 0.00 H new ATOM 0 HZ PHE A 48 9.404 2.769 -11.965 1.00 0.00 H new ATOM 740 N ARG A 49 10.317 2.225 -3.479 1.00 0.00 N ATOM 741 CA ARG A 49 10.994 2.373 -2.135 1.00 0.00 C ATOM 742 C ARG A 49 11.140 0.972 -1.473 1.00 0.00 C ATOM 743 O ARG A 49 11.173 -0.023 -2.167 1.00 0.00 O ATOM 744 CB ARG A 49 10.155 3.352 -1.226 1.00 0.00 C ATOM 745 CG ARG A 49 10.046 4.735 -1.954 1.00 0.00 C ATOM 746 CD ARG A 49 10.075 5.936 -0.960 1.00 0.00 C ATOM 747 NE ARG A 49 8.906 5.877 -0.020 1.00 0.00 N ATOM 748 CZ ARG A 49 9.064 6.221 1.226 1.00 0.00 C ATOM 749 NH1 ARG A 49 9.785 5.440 1.976 1.00 0.00 N ATOM 750 NH2 ARG A 49 8.505 7.315 1.652 1.00 0.00 N ATOM 0 H ARG A 49 9.306 2.359 -3.501 1.00 0.00 H new ATOM 0 HA ARG A 49 11.990 2.797 -2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.162 2.941 -1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.635 3.472 -0.255 1.00 0.00 H new ATOM 0 HG2 ARG A 49 10.868 4.834 -2.663 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.122 4.767 -2.531 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.005 5.922 -0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.055 6.874 -1.515 1.00 0.00 H new ATOM 0 HE ARG A 49 7.993 5.569 -0.355 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.201 4.596 1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.935 5.672 2.958 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.954 7.888 1.013 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.618 7.600 2.625 1.00 0.00 H new ATOM 764 N SER A 50 11.238 0.900 -0.165 1.00 0.00 N ATOM 765 CA SER A 50 11.385 -0.414 0.543 1.00 0.00 C ATOM 766 C SER A 50 10.052 -1.118 0.786 1.00 0.00 C ATOM 767 O SER A 50 9.873 -2.224 0.318 1.00 0.00 O ATOM 768 CB SER A 50 12.104 -0.141 1.867 1.00 0.00 C ATOM 769 OG SER A 50 11.519 1.075 2.343 1.00 0.00 O ATOM 0 H SER A 50 11.222 1.712 0.453 1.00 0.00 H new ATOM 0 HA SER A 50 11.959 -1.093 -0.088 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.957 -0.957 2.575 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.179 -0.035 1.721 1.00 0.00 H new ATOM 0 HG SER A 50 11.928 1.322 3.199 1.00 0.00 H new ATOM 775 N CYS A 51 9.199 -0.437 1.521 1.00 0.00 N ATOM 776 CA CYS A 51 7.810 -0.919 1.891 1.00 0.00 C ATOM 777 C CYS A 51 7.638 -2.096 2.883 1.00 0.00 C ATOM 778 O CYS A 51 8.546 -2.871 3.124 1.00 0.00 O ATOM 779 CB CYS A 51 7.105 -1.265 0.592 1.00 0.00 C ATOM 780 SG CYS A 51 5.593 -2.242 0.611 1.00 0.00 S ATOM 0 H CYS A 51 9.417 0.484 1.902 1.00 0.00 H new ATOM 0 HA CYS A 51 7.388 -0.090 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.876 -0.325 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.823 -1.794 -0.034 1.00 0.00 H new ATOM 785 N ASP A 52 6.433 -2.153 3.411 1.00 0.00 N ATOM 786 CA ASP A 52 5.967 -3.182 4.400 1.00 0.00 C ATOM 787 C ASP A 52 4.622 -2.648 4.922 1.00 0.00 C ATOM 788 O ASP A 52 4.116 -1.672 4.390 1.00 0.00 O ATOM 789 CB ASP A 52 6.920 -3.338 5.624 1.00 0.00 C ATOM 790 CG ASP A 52 6.934 -4.826 6.002 1.00 0.00 C ATOM 791 OD1 ASP A 52 5.889 -5.390 6.298 1.00 0.00 O ATOM 792 OD2 ASP A 52 8.003 -5.401 5.975 1.00 0.00 O ATOM 0 H ASP A 52 5.706 -1.477 3.176 1.00 0.00 H new ATOM 0 HA ASP A 52 5.918 -4.156 3.914 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.924 -2.995 5.376 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.574 -2.732 6.461 1.00 0.00 H new ATOM 797 N LEU A 53 4.075 -3.262 5.936 1.00 0.00 N ATOM 798 CA LEU A 53 2.769 -2.793 6.479 1.00 0.00 C ATOM 799 C LEU A 53 2.817 -1.457 7.216 1.00 0.00 C ATOM 800 O LEU A 53 3.030 -1.355 8.406 1.00 0.00 O ATOM 801 CB LEU A 53 2.186 -3.873 7.421 1.00 0.00 C ATOM 802 CG LEU A 53 1.627 -5.011 6.543 1.00 0.00 C ATOM 803 CD1 LEU A 53 2.731 -5.883 5.955 1.00 0.00 C ATOM 804 CD2 LEU A 53 0.622 -5.891 7.315 1.00 0.00 C ATOM 0 H LEU A 53 4.477 -4.069 6.412 1.00 0.00 H new ATOM 0 HA LEU A 53 2.134 -2.628 5.609 1.00 0.00 H new ATOM 0 HB2 LEU A 53 2.957 -4.252 8.092 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.399 -3.451 8.046 1.00 0.00 H new ATOM 0 HG LEU A 53 1.103 -4.525 5.720 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.287 -6.670 5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.388 -5.271 5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.309 -6.333 6.763 1.00 0.00 H new ATOM 0 HD21 LEU A 53 0.252 -6.680 6.661 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.117 -6.337 8.178 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -0.214 -5.278 7.653 1.00 0.00 H new ATOM 816 N ALA A 54 2.606 -0.463 6.413 1.00 0.00 N ATOM 817 CA ALA A 54 2.583 0.969 6.849 1.00 0.00 C ATOM 818 C ALA A 54 1.754 1.641 5.764 1.00 0.00 C ATOM 819 O ALA A 54 0.824 2.376 6.009 1.00 0.00 O ATOM 820 CB ALA A 54 4.015 1.551 6.877 1.00 0.00 C ATOM 0 H ALA A 54 2.438 -0.585 5.414 1.00 0.00 H new ATOM 0 HA ALA A 54 2.179 1.110 7.852 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.978 2.593 7.196 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.627 0.979 7.575 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.451 1.492 5.880 1.00 0.00 H new ATOM 826 N LEU A 55 2.187 1.335 4.573 1.00 0.00 N ATOM 827 CA LEU A 55 1.614 1.798 3.311 1.00 0.00 C ATOM 828 C LEU A 55 0.557 0.746 2.907 1.00 0.00 C ATOM 829 O LEU A 55 -0.633 0.918 3.056 1.00 0.00 O ATOM 830 CB LEU A 55 2.861 1.902 2.447 1.00 0.00 C ATOM 831 CG LEU A 55 3.676 3.176 2.802 1.00 0.00 C ATOM 832 CD1 LEU A 55 4.895 3.248 1.892 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.859 4.459 2.555 1.00 0.00 C ATOM 0 H LEU A 55 2.992 0.724 4.434 1.00 0.00 H new ATOM 0 HA LEU A 55 1.076 2.745 3.276 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.481 1.017 2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.578 1.928 1.395 1.00 0.00 H new ATOM 0 HG LEU A 55 3.948 3.112 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.476 4.139 2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.512 2.362 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.571 3.295 0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.461 5.330 2.814 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.576 4.514 1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.961 4.443 3.172 1.00 0.00 H new ATOM 845 N LEU A 56 1.054 -0.339 2.387 1.00 0.00 N ATOM 846 CA LEU A 56 0.232 -1.497 1.934 1.00 0.00 C ATOM 847 C LEU A 56 -1.022 -1.705 2.725 1.00 0.00 C ATOM 848 O LEU A 56 -2.072 -1.880 2.138 1.00 0.00 O ATOM 849 CB LEU A 56 1.077 -2.745 2.041 1.00 0.00 C ATOM 850 CG LEU A 56 2.122 -2.869 0.923 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.877 -1.554 0.671 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.149 -3.903 1.443 1.00 0.00 C ATOM 0 H LEU A 56 2.055 -0.477 2.250 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.077 -1.284 0.911 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.585 -2.750 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.426 -3.619 2.019 1.00 0.00 H new ATOM 0 HG LEU A 56 1.631 -3.147 -0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.603 -1.699 -0.129 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.169 -0.777 0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.395 -1.252 1.581 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.931 -4.046 0.697 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.594 -3.540 2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.647 -4.852 1.630 1.00 0.00 H new ATOM 864 N GLU A 57 -0.855 -1.677 4.019 1.00 0.00 N ATOM 865 CA GLU A 57 -2.021 -1.883 4.892 1.00 0.00 C ATOM 866 C GLU A 57 -3.090 -0.840 4.499 1.00 0.00 C ATOM 867 O GLU A 57 -4.188 -1.188 4.107 1.00 0.00 O ATOM 868 CB GLU A 57 -1.526 -1.756 6.382 1.00 0.00 C ATOM 869 CG GLU A 57 -0.707 -0.462 6.699 1.00 0.00 C ATOM 870 CD GLU A 57 -1.581 0.508 7.512 1.00 0.00 C ATOM 871 OE1 GLU A 57 -1.799 0.235 8.678 1.00 0.00 O ATOM 872 OE2 GLU A 57 -2.006 1.488 6.932 1.00 0.00 O ATOM 0 H GLU A 57 0.033 -1.521 4.496 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.477 -2.867 4.784 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.393 -1.789 7.041 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.911 -2.624 6.620 1.00 0.00 H new ATOM 0 HG2 GLU A 57 0.193 -0.716 7.260 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.382 0.012 5.773 1.00 0.00 H new ATOM 879 N THR A 58 -2.745 0.417 4.597 1.00 0.00 N ATOM 880 CA THR A 58 -3.712 1.488 4.236 1.00 0.00 C ATOM 881 C THR A 58 -4.001 1.440 2.751 1.00 0.00 C ATOM 882 O THR A 58 -5.004 2.010 2.372 1.00 0.00 O ATOM 883 CB THR A 58 -3.157 2.931 4.620 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.983 3.922 3.997 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.742 3.228 4.126 1.00 0.00 C ATOM 0 H THR A 58 -1.833 0.746 4.912 1.00 0.00 H new ATOM 0 HA THR A 58 -4.628 1.313 4.800 1.00 0.00 H new ATOM 0 HB THR A 58 -3.158 2.953 5.710 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.635 3.483 3.411 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.452 4.232 4.435 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.048 2.503 4.551 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.715 3.162 3.038 1.00 0.00 H new ATOM 893 N TYR A 59 -3.193 0.823 1.918 1.00 0.00 N ATOM 894 CA TYR A 59 -3.592 0.838 0.472 1.00 0.00 C ATOM 895 C TYR A 59 -4.836 0.000 0.237 1.00 0.00 C ATOM 896 O TYR A 59 -5.464 0.112 -0.794 1.00 0.00 O ATOM 897 CB TYR A 59 -2.419 0.332 -0.393 1.00 0.00 C ATOM 898 CG TYR A 59 -1.578 1.594 -0.639 1.00 0.00 C ATOM 899 CD1 TYR A 59 -2.061 2.575 -1.481 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.369 1.791 -0.025 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.349 3.727 -1.699 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.347 2.951 -0.243 1.00 0.00 C ATOM 903 CZ TYR A 59 -0.140 3.932 -1.085 1.00 0.00 C ATOM 904 OH TYR A 59 0.532 5.110 -1.337 1.00 0.00 O ATOM 0 H TYR A 59 -2.327 0.338 2.154 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.830 1.862 0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.845 -0.438 0.122 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.770 -0.104 -1.328 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -3.011 2.434 -1.974 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.027 1.033 0.635 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.745 4.482 -2.362 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.298 3.093 0.250 1.00 0.00 H new ATOM 0 HH TYR A 59 1.151 5.298 -0.601 1.00 0.00 H new ATOM 914 N CYS A 60 -5.168 -0.834 1.180 1.00 0.00 N ATOM 915 CA CYS A 60 -6.377 -1.683 1.047 1.00 0.00 C ATOM 916 C CYS A 60 -7.612 -0.850 0.614 1.00 0.00 C ATOM 917 O CYS A 60 -7.764 0.307 0.957 1.00 0.00 O ATOM 918 CB CYS A 60 -6.584 -2.343 2.398 1.00 0.00 C ATOM 919 SG CYS A 60 -7.720 -3.739 2.405 1.00 0.00 S ATOM 0 H CYS A 60 -4.646 -0.963 2.046 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.246 -2.433 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.617 -2.681 2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -6.952 -1.593 3.098 1.00 0.00 H new ATOM 924 N ALA A 61 -8.479 -1.472 -0.131 1.00 0.00 N ATOM 925 CA ALA A 61 -9.706 -0.784 -0.624 1.00 0.00 C ATOM 926 C ALA A 61 -10.754 -0.858 0.475 1.00 0.00 C ATOM 927 O ALA A 61 -11.778 -1.506 0.368 1.00 0.00 O ATOM 928 CB ALA A 61 -10.192 -1.494 -1.898 1.00 0.00 C ATOM 0 H ALA A 61 -8.389 -2.445 -0.425 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.510 0.261 -0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.090 -1.000 -2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.413 -1.450 -2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.418 -2.536 -1.670 1.00 0.00 H new