USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 497 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 15 TYR OH : rot 155:sc= -1.22 USER MOD Single : A 16 GLN : amide:sc= -7.54! C(o=-7.5!,f=-16!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.78 K(o=-1.8,f=-3.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0512 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -75:sc= -0.888 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -119:sc= 0.818 (180deg=-0.163) USER MOD Single : A 44 THR OG1 : rot -12:sc= -3.25 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0693 X(o=-0.069,f=-0.3) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 70:sc= -0.965 USER MOD Single : A 56 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00959) USER MOD Single : A 60 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.166) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -179:sc= -6.26! (180deg=-6.31!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.463 -9.994 -5.366 1.00 0.00 N ATOM 164 CA CYS A 11 -3.441 -10.214 -4.305 1.00 0.00 C ATOM 165 C CYS A 11 -2.867 -9.794 -2.955 1.00 0.00 C ATOM 166 O CYS A 11 -3.514 -9.089 -2.181 1.00 0.00 O ATOM 167 CB CYS A 11 -3.835 -11.692 -4.240 1.00 0.00 C ATOM 168 SG CYS A 11 -4.376 -12.253 -5.877 1.00 0.00 S ATOM 0 HA CYS A 11 -4.322 -9.612 -4.529 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.988 -12.289 -3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.635 -11.833 -3.514 1.00 0.00 H new ATOM 173 N CYS A 12 -1.640 -10.235 -2.685 1.00 0.00 N ATOM 174 CA CYS A 12 -0.973 -9.902 -1.427 1.00 0.00 C ATOM 175 C CYS A 12 -1.756 -10.461 -0.242 1.00 0.00 C ATOM 176 O CYS A 12 -2.890 -10.061 0.018 1.00 0.00 O ATOM 177 CB CYS A 12 -0.846 -8.383 -1.268 1.00 0.00 C ATOM 178 SG CYS A 12 0.649 -7.993 -0.323 1.00 0.00 S ATOM 0 H CYS A 12 -1.090 -10.819 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 12 0.021 -10.348 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.803 -7.907 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.724 -7.986 -0.759 1.00 0.00 H new ATOM 183 N LEU A 13 -1.134 -11.394 0.473 1.00 0.00 N ATOM 184 CA LEU A 13 -1.779 -12.005 1.632 1.00 0.00 C ATOM 185 C LEU A 13 -1.338 -11.309 2.916 1.00 0.00 C ATOM 186 O LEU A 13 -2.102 -11.205 3.877 1.00 0.00 O ATOM 187 CB LEU A 13 -1.426 -13.491 1.725 1.00 0.00 C ATOM 188 CG LEU A 13 0.043 -13.831 1.445 1.00 0.00 C ATOM 189 CD1 LEU A 13 0.476 -15.010 2.319 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.208 -14.205 -0.031 1.00 0.00 C ATOM 0 H LEU A 13 -0.196 -11.741 0.274 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.857 -11.897 1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.681 -13.847 2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.050 -14.041 1.021 1.00 0.00 H new ATOM 0 HG LEU A 13 0.663 -12.964 1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.520 -15.248 2.117 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.361 -14.745 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.144 -15.877 2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.252 -14.447 -0.231 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.415 -15.070 -0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.096 -13.365 -0.655 1.00 0.00 H new ATOM 202 N GLY A 14 -0.095 -10.834 2.923 1.00 0.00 N ATOM 203 CA GLY A 14 0.441 -10.148 4.094 1.00 0.00 C ATOM 204 C GLY A 14 0.355 -8.635 3.922 1.00 0.00 C ATOM 205 O GLY A 14 0.365 -8.121 2.803 1.00 0.00 O ATOM 0 H GLY A 14 0.554 -10.910 2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.113 -10.450 4.983 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.479 -10.442 4.250 1.00 0.00 H new ATOM 209 N TYR A 15 0.270 -7.929 5.045 1.00 0.00 N ATOM 210 CA TYR A 15 0.183 -6.471 5.014 1.00 0.00 C ATOM 211 C TYR A 15 1.322 -5.853 5.816 1.00 0.00 C ATOM 212 O TYR A 15 2.077 -6.555 6.491 1.00 0.00 O ATOM 213 CB TYR A 15 -1.149 -6.002 5.599 1.00 0.00 C ATOM 214 CG TYR A 15 -2.274 -6.405 4.677 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.630 -5.579 3.605 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.962 -7.605 4.893 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.672 -5.951 2.750 1.00 0.00 C ATOM 218 CE2 TYR A 15 -4.005 -7.978 4.037 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.360 -7.151 2.965 1.00 0.00 C ATOM 220 OH TYR A 15 -5.388 -7.518 2.122 1.00 0.00 O ATOM 0 H TYR A 15 0.259 -8.337 5.980 1.00 0.00 H new ATOM 0 HA TYR A 15 0.255 -6.152 3.974 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.299 -6.440 6.586 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.141 -4.920 5.728 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.099 -4.653 3.438 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.688 -8.243 5.720 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.946 -5.312 1.923 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.536 -8.904 4.204 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.489 -8.493 2.134 1.00 0.00 H new ATOM 230 N GLN A 16 1.440 -4.531 5.738 1.00 0.00 N ATOM 231 CA GLN A 16 2.494 -3.830 6.465 1.00 0.00 C ATOM 232 C GLN A 16 2.158 -3.757 7.950 1.00 0.00 C ATOM 233 O GLN A 16 1.013 -3.513 8.332 1.00 0.00 O ATOM 234 CB GLN A 16 2.673 -2.405 5.927 1.00 0.00 C ATOM 235 CG GLN A 16 4.155 -2.023 5.982 1.00 0.00 C ATOM 236 CD GLN A 16 4.285 -0.519 6.190 1.00 0.00 C ATOM 237 OE1 GLN A 16 3.411 0.247 5.787 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.334 -0.047 6.804 1.00 0.00 N ATOM 0 H GLN A 16 0.828 -3.930 5.187 1.00 0.00 H new ATOM 0 HA GLN A 16 3.420 -4.387 6.324 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.308 -2.343 4.902 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.083 -1.704 6.518 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.649 -2.557 6.794 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.652 -2.317 5.058 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.058 -0.683 7.138 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.430 0.958 6.950 1.00 0.00 H new ATOM 247 N LYS A 17 3.172 -3.965 8.785 1.00 0.00 N ATOM 248 CA LYS A 17 2.975 -3.914 10.231 1.00 0.00 C ATOM 249 C LYS A 17 3.593 -2.643 10.805 1.00 0.00 C ATOM 250 O LYS A 17 4.071 -2.623 11.939 1.00 0.00 O ATOM 251 CB LYS A 17 3.614 -5.130 10.903 1.00 0.00 C ATOM 252 CG LYS A 17 5.078 -5.240 10.476 1.00 0.00 C ATOM 253 CD LYS A 17 5.865 -6.013 11.537 1.00 0.00 C ATOM 254 CE LYS A 17 6.149 -5.098 12.730 1.00 0.00 C ATOM 255 NZ LYS A 17 6.334 -5.924 13.956 1.00 0.00 N ATOM 0 H LYS A 17 4.127 -4.168 8.491 1.00 0.00 H new ATOM 0 HA LYS A 17 1.903 -3.918 10.426 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.547 -5.037 11.987 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.075 -6.036 10.627 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.150 -5.747 9.514 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.505 -4.246 10.345 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.298 -6.886 11.861 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.801 -6.380 11.115 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.043 -4.503 12.541 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.324 -4.399 12.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.527 -5.303 14.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.470 -6.473 14.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.135 -6.574 13.819 1.00 0.00 H new ATOM 269 N ARG A 18 3.574 -1.581 10.005 1.00 0.00 N ATOM 270 CA ARG A 18 4.129 -0.301 10.432 1.00 0.00 C ATOM 271 C ARG A 18 3.530 0.833 9.596 1.00 0.00 C ATOM 272 O ARG A 18 3.219 0.637 8.422 1.00 0.00 O ATOM 273 CB ARG A 18 5.651 -0.293 10.269 1.00 0.00 C ATOM 274 CG ARG A 18 6.292 -1.080 11.413 1.00 0.00 C ATOM 275 CD ARG A 18 7.774 -0.714 11.518 1.00 0.00 C ATOM 276 NE ARG A 18 8.488 -1.681 12.355 1.00 0.00 N ATOM 277 CZ ARG A 18 8.844 -2.890 11.901 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.568 -3.266 10.675 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.479 -3.710 12.693 1.00 0.00 N ATOM 0 H ARG A 18 3.183 -1.581 9.063 1.00 0.00 H new ATOM 0 HA ARG A 18 3.881 -0.155 11.483 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.927 -0.734 9.311 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.022 0.732 10.267 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.784 -0.857 12.351 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.182 -2.150 11.238 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.219 -0.688 10.523 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.878 0.286 11.939 1.00 0.00 H new ATOM 0 HE ARG A 18 8.722 -1.426 13.314 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.073 -2.633 10.047 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.848 -4.191 10.350 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.700 -3.428 13.648 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.754 -4.633 12.357 1.00 0.00 H new ATOM 293 N PRO A 19 3.348 2.030 10.174 1.00 0.00 N ATOM 294 CA PRO A 19 2.772 3.164 9.436 1.00 0.00 C ATOM 295 C PRO A 19 3.796 3.922 8.596 1.00 0.00 C ATOM 296 O PRO A 19 4.871 4.285 9.072 1.00 0.00 O ATOM 297 CB PRO A 19 2.223 4.035 10.556 1.00 0.00 C ATOM 298 CG PRO A 19 3.002 3.684 11.821 1.00 0.00 C ATOM 299 CD PRO A 19 3.692 2.337 11.581 1.00 0.00 C ATOM 0 HA PRO A 19 2.027 2.848 8.706 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.338 5.092 10.314 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.157 3.854 10.697 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.738 4.457 12.045 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.332 3.624 12.679 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.770 2.405 11.727 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.326 1.569 12.262 1.00 0.00 H new ATOM 307 N LEU A 20 3.438 4.155 7.335 1.00 0.00 N ATOM 308 CA LEU A 20 4.319 4.871 6.416 1.00 0.00 C ATOM 309 C LEU A 20 3.996 6.370 6.440 1.00 0.00 C ATOM 310 O LEU A 20 2.832 6.750 6.557 1.00 0.00 O ATOM 311 CB LEU A 20 4.143 4.360 4.981 1.00 0.00 C ATOM 312 CG LEU A 20 3.852 2.858 4.836 1.00 0.00 C ATOM 313 CD1 LEU A 20 2.903 2.627 3.659 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.161 2.108 4.581 1.00 0.00 C ATOM 0 H LEU A 20 2.550 3.861 6.929 1.00 0.00 H new ATOM 0 HA LEU A 20 5.346 4.701 6.738 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.329 4.915 4.515 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.048 4.591 4.420 1.00 0.00 H new ATOM 0 HG LEU A 20 3.390 2.492 5.753 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.699 1.561 3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.969 3.160 3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.364 2.995 2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.956 1.042 4.478 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.621 2.479 3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.841 2.267 5.418 1.00 0.00 H new ATOM 326 N PRO A 21 5.010 7.246 6.322 1.00 0.00 N ATOM 327 CA PRO A 21 4.779 8.701 6.329 1.00 0.00 C ATOM 328 C PRO A 21 4.399 9.236 4.950 1.00 0.00 C ATOM 329 O PRO A 21 5.033 8.913 3.948 1.00 0.00 O ATOM 330 CB PRO A 21 6.138 9.243 6.755 1.00 0.00 C ATOM 331 CG PRO A 21 7.176 8.188 6.388 1.00 0.00 C ATOM 332 CD PRO A 21 6.434 6.862 6.181 1.00 0.00 C ATOM 0 HA PRO A 21 3.953 8.992 6.978 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.352 10.186 6.251 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.154 9.443 7.826 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.709 8.474 5.481 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.920 8.091 7.179 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.640 6.434 5.200 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.726 6.117 6.922 1.00 0.00 H new ATOM 340 N GLN A 22 3.364 10.068 4.913 1.00 0.00 N ATOM 341 CA GLN A 22 2.919 10.654 3.649 1.00 0.00 C ATOM 342 C GLN A 22 3.954 11.652 3.108 1.00 0.00 C ATOM 343 O GLN A 22 3.869 12.084 1.958 1.00 0.00 O ATOM 344 CB GLN A 22 1.584 11.378 3.839 1.00 0.00 C ATOM 345 CG GLN A 22 0.949 11.652 2.474 1.00 0.00 C ATOM 346 CD GLN A 22 1.306 13.064 2.018 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.449 13.970 2.839 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.460 13.307 0.745 1.00 0.00 N ATOM 0 H GLN A 22 2.822 10.350 5.730 1.00 0.00 H new ATOM 0 HA GLN A 22 2.800 9.841 2.933 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.914 10.772 4.448 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.740 12.315 4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.302 10.923 1.744 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.134 11.542 2.536 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.342 12.556 0.065 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.699 14.247 0.431 1.00 0.00 H new ATOM 357 N VAL A 23 4.927 12.022 3.949 1.00 0.00 N ATOM 358 CA VAL A 23 5.965 12.973 3.553 1.00 0.00 C ATOM 359 C VAL A 23 6.650 12.552 2.245 1.00 0.00 C ATOM 360 O VAL A 23 7.177 13.389 1.512 1.00 0.00 O ATOM 361 CB VAL A 23 7.011 13.090 4.675 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.716 11.745 4.882 1.00 0.00 C ATOM 363 CG2 VAL A 23 8.049 14.154 4.313 1.00 0.00 C ATOM 0 H VAL A 23 5.015 11.677 4.905 1.00 0.00 H new ATOM 0 HA VAL A 23 5.491 13.940 3.384 1.00 0.00 H new ATOM 0 HB VAL A 23 6.503 13.376 5.596 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.454 11.840 5.678 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.982 10.988 5.156 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.214 11.450 3.959 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.786 14.230 5.113 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.548 13.875 3.385 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.554 15.116 4.183 1.00 0.00 H new ATOM 373 N LEU A 24 6.644 11.251 1.963 1.00 0.00 N ATOM 374 CA LEU A 24 7.281 10.754 0.739 1.00 0.00 C ATOM 375 C LEU A 24 6.356 9.825 -0.062 1.00 0.00 C ATOM 376 O LEU A 24 6.743 9.323 -1.118 1.00 0.00 O ATOM 377 CB LEU A 24 8.602 10.030 1.071 1.00 0.00 C ATOM 378 CG LEU A 24 8.507 8.582 1.593 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.354 8.436 2.587 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.292 7.624 0.419 1.00 0.00 C ATOM 0 H LEU A 24 6.216 10.534 2.548 1.00 0.00 H new ATOM 0 HA LEU A 24 7.494 11.622 0.115 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.218 10.024 0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.132 10.622 1.816 1.00 0.00 H new ATOM 0 HG LEU A 24 9.439 8.339 2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.307 7.406 2.941 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.516 9.104 3.433 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.416 8.694 2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.225 6.602 0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.368 7.883 -0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.130 7.704 -0.274 1.00 0.00 H new ATOM 392 N LEU A 25 5.135 9.603 0.430 1.00 0.00 N ATOM 393 CA LEU A 25 4.191 8.742 -0.278 1.00 0.00 C ATOM 394 C LEU A 25 3.518 9.523 -1.406 1.00 0.00 C ATOM 395 O LEU A 25 3.692 10.735 -1.526 1.00 0.00 O ATOM 396 CB LEU A 25 3.121 8.230 0.688 1.00 0.00 C ATOM 397 CG LEU A 25 2.578 6.827 0.404 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.736 5.836 0.263 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.683 6.399 1.565 1.00 0.00 C ATOM 0 H LEU A 25 4.783 10.001 1.301 1.00 0.00 H new ATOM 0 HA LEU A 25 4.736 7.896 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.535 8.241 1.696 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.286 8.930 0.679 1.00 0.00 H new ATOM 0 HG LEU A 25 2.007 6.839 -0.524 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.340 4.841 0.061 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.380 6.144 -0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.313 5.817 1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.291 5.400 1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.263 6.390 2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.855 7.101 1.664 1.00 0.00 H new ATOM 411 N SER A 26 2.747 8.819 -2.233 1.00 0.00 N ATOM 412 CA SER A 26 2.058 9.469 -3.346 1.00 0.00 C ATOM 413 C SER A 26 0.569 9.120 -3.342 1.00 0.00 C ATOM 414 O SER A 26 -0.274 9.943 -2.984 1.00 0.00 O ATOM 415 CB SER A 26 2.676 9.047 -4.681 1.00 0.00 C ATOM 416 OG SER A 26 3.632 10.019 -5.083 1.00 0.00 O ATOM 0 H SER A 26 2.585 7.815 -2.156 1.00 0.00 H new ATOM 0 HA SER A 26 2.170 10.546 -3.223 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.152 8.071 -4.583 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.899 8.948 -5.440 1.00 0.00 H new ATOM 0 HG SER A 26 4.031 9.751 -5.937 1.00 0.00 H new ATOM 422 N SER A 27 0.252 7.893 -3.753 1.00 0.00 N ATOM 423 CA SER A 27 -1.141 7.452 -3.799 1.00 0.00 C ATOM 424 C SER A 27 -1.246 5.965 -3.462 1.00 0.00 C ATOM 425 O SER A 27 -0.277 5.341 -3.031 1.00 0.00 O ATOM 426 CB SER A 27 -1.732 7.693 -5.190 1.00 0.00 C ATOM 427 OG SER A 27 -1.026 8.750 -5.828 1.00 0.00 O ATOM 0 H SER A 27 0.931 7.195 -4.055 1.00 0.00 H new ATOM 0 HA SER A 27 -1.700 8.029 -3.062 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.665 6.784 -5.788 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.790 7.944 -5.109 1.00 0.00 H new ATOM 0 HG SER A 27 -1.403 8.904 -6.719 1.00 0.00 H new ATOM 433 N TRP A 28 -2.439 5.410 -3.663 1.00 0.00 N ATOM 434 CA TRP A 28 -2.676 3.994 -3.379 1.00 0.00 C ATOM 435 C TRP A 28 -3.631 3.403 -4.409 1.00 0.00 C ATOM 436 O TRP A 28 -4.622 4.031 -4.784 1.00 0.00 O ATOM 437 CB TRP A 28 -3.285 3.814 -1.984 1.00 0.00 C ATOM 438 CG TRP A 28 -4.471 4.715 -1.835 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.415 6.012 -1.455 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.880 4.414 -2.063 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.697 6.530 -1.436 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.635 5.583 -1.804 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.570 3.254 -2.464 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -8.024 5.598 -1.942 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.966 3.269 -2.602 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.692 4.439 -2.344 1.00 0.00 C ATOM 0 H TRP A 28 -3.252 5.913 -4.019 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.716 3.479 -3.424 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.583 2.776 -1.837 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.543 4.043 -1.219 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.515 6.555 -1.207 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.923 7.492 -1.182 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.021 2.346 -2.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.580 6.502 -1.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.484 2.373 -2.909 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.766 4.445 -2.456 1.00 0.00 H new ATOM 457 N TYR A 29 -3.331 2.188 -4.862 1.00 0.00 N ATOM 458 CA TYR A 29 -4.186 1.529 -5.848 1.00 0.00 C ATOM 459 C TYR A 29 -4.841 0.277 -5.238 1.00 0.00 C ATOM 460 O TYR A 29 -4.228 -0.405 -4.418 1.00 0.00 O ATOM 461 CB TYR A 29 -3.386 1.173 -7.122 1.00 0.00 C ATOM 462 CG TYR A 29 -2.507 -0.049 -6.920 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.207 0.086 -6.411 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.993 -1.316 -7.264 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.401 -1.046 -6.245 1.00 0.00 C ATOM 466 CE2 TYR A 29 -2.185 -2.447 -7.099 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.889 -2.311 -6.590 1.00 0.00 C ATOM 468 OH TYR A 29 -0.091 -3.426 -6.427 1.00 0.00 O ATOM 0 H TYR A 29 -2.517 1.647 -4.569 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.977 2.222 -6.136 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.077 0.990 -7.945 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.766 2.022 -7.410 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.828 1.063 -6.147 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.993 -1.421 -7.657 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.599 -0.943 -5.850 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.562 -3.424 -7.364 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.582 -4.224 -6.713 1.00 0.00 H new ATOM 478 N PRO A 30 -6.091 -0.039 -5.620 1.00 0.00 N ATOM 479 CA PRO A 30 -6.793 -1.215 -5.076 1.00 0.00 C ATOM 480 C PRO A 30 -6.390 -2.516 -5.765 1.00 0.00 C ATOM 481 O PRO A 30 -5.925 -2.516 -6.905 1.00 0.00 O ATOM 482 CB PRO A 30 -8.253 -0.883 -5.356 1.00 0.00 C ATOM 483 CG PRO A 30 -8.273 0.102 -6.519 1.00 0.00 C ATOM 484 CD PRO A 30 -6.882 0.737 -6.605 1.00 0.00 C ATOM 0 HA PRO A 30 -6.565 -1.386 -4.024 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.812 -1.785 -5.605 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.725 -0.448 -4.475 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.520 -0.408 -7.450 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.035 0.866 -6.362 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.465 0.657 -7.609 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.908 1.797 -6.354 1.00 0.00 H new ATOM 492 N THR A 31 -6.576 -3.624 -5.055 1.00 0.00 N ATOM 493 CA THR A 31 -6.232 -4.936 -5.596 1.00 0.00 C ATOM 494 C THR A 31 -7.451 -5.578 -6.253 1.00 0.00 C ATOM 495 O THR A 31 -8.522 -4.977 -6.329 1.00 0.00 O ATOM 496 CB THR A 31 -5.727 -5.851 -4.481 1.00 0.00 C ATOM 497 OG1 THR A 31 -6.372 -5.506 -3.265 1.00 0.00 O ATOM 498 CG2 THR A 31 -4.216 -5.683 -4.321 1.00 0.00 C ATOM 0 H THR A 31 -6.960 -3.641 -4.110 1.00 0.00 H new ATOM 0 HA THR A 31 -5.448 -4.801 -6.342 1.00 0.00 H new ATOM 0 HB THR A 31 -5.949 -6.888 -4.734 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.993 -4.671 -2.919 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.859 -6.337 -3.525 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.720 -5.945 -5.255 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.990 -4.647 -4.068 1.00 0.00 H new ATOM 506 N SER A 32 -7.275 -6.810 -6.725 1.00 0.00 N ATOM 507 CA SER A 32 -8.366 -7.530 -7.374 1.00 0.00 C ATOM 508 C SER A 32 -9.328 -8.092 -6.330 1.00 0.00 C ATOM 509 O SER A 32 -8.936 -8.395 -5.203 1.00 0.00 O ATOM 510 CB SER A 32 -7.818 -8.681 -8.217 1.00 0.00 C ATOM 511 OG SER A 32 -7.523 -8.207 -9.524 1.00 0.00 O ATOM 0 H SER A 32 -6.397 -7.326 -6.671 1.00 0.00 H new ATOM 0 HA SER A 32 -8.897 -6.829 -8.018 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.920 -9.090 -7.755 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.547 -9.490 -8.267 1.00 0.00 H new ATOM 0 HG SER A 32 -7.170 -8.943 -10.067 1.00 0.00 H new ATOM 517 N GLN A 33 -10.595 -8.217 -6.717 1.00 0.00 N ATOM 518 CA GLN A 33 -11.612 -8.732 -5.810 1.00 0.00 C ATOM 519 C GLN A 33 -11.929 -10.196 -6.119 1.00 0.00 C ATOM 520 O GLN A 33 -13.081 -10.625 -6.048 1.00 0.00 O ATOM 521 CB GLN A 33 -12.891 -7.904 -5.937 1.00 0.00 C ATOM 522 CG GLN A 33 -13.328 -7.848 -7.403 1.00 0.00 C ATOM 523 CD GLN A 33 -14.759 -7.328 -7.488 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.699 -8.006 -7.072 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.983 -6.152 -8.007 1.00 0.00 N ATOM 0 H GLN A 33 -10.938 -7.970 -7.645 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.225 -8.662 -4.793 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.682 -8.343 -5.329 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.721 -6.896 -5.560 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.660 -7.198 -7.968 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.263 -8.840 -7.851 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.205 -5.590 -8.352 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.936 -5.795 -8.068 1.00 0.00 H new ATOM 534 N LEU A 34 -10.894 -10.962 -6.455 1.00 0.00 N ATOM 535 CA LEU A 34 -11.080 -12.379 -6.763 1.00 0.00 C ATOM 536 C LEU A 34 -9.810 -13.167 -6.442 1.00 0.00 C ATOM 537 O LEU A 34 -9.325 -13.958 -7.252 1.00 0.00 O ATOM 538 CB LEU A 34 -11.454 -12.582 -8.241 1.00 0.00 C ATOM 539 CG LEU A 34 -10.711 -11.709 -9.265 1.00 0.00 C ATOM 540 CD1 LEU A 34 -11.199 -10.262 -9.169 1.00 0.00 C ATOM 541 CD2 LEU A 34 -9.203 -11.760 -9.001 1.00 0.00 C ATOM 0 H LEU A 34 -9.931 -10.633 -6.521 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.898 -12.747 -6.144 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.281 -13.628 -8.496 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.523 -12.400 -8.350 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.913 -12.091 -10.265 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.668 -9.650 -9.898 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.269 -10.224 -9.375 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.009 -9.880 -8.166 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.685 -11.139 -9.731 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.997 -11.389 -7.997 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.853 -12.789 -9.087 1.00 0.00 H new ATOM 553 N CYS A 35 -9.279 -12.938 -5.245 1.00 0.00 N ATOM 554 CA CYS A 35 -8.063 -13.625 -4.816 1.00 0.00 C ATOM 555 C CYS A 35 -8.354 -14.534 -3.627 1.00 0.00 C ATOM 556 O CYS A 35 -8.376 -15.758 -3.751 1.00 0.00 O ATOM 557 CB CYS A 35 -6.990 -12.605 -4.425 1.00 0.00 C ATOM 558 SG CYS A 35 -6.344 -11.813 -5.916 1.00 0.00 S ATOM 0 H CYS A 35 -9.666 -12.289 -4.560 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.702 -14.230 -5.647 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.412 -11.856 -3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.183 -13.099 -3.883 1.00 0.00 H new ATOM 563 N SER A 36 -8.579 -13.917 -2.473 1.00 0.00 N ATOM 564 CA SER A 36 -8.873 -14.667 -1.253 1.00 0.00 C ATOM 565 C SER A 36 -9.091 -13.708 -0.091 1.00 0.00 C ATOM 566 O SER A 36 -10.015 -13.867 0.707 1.00 0.00 O ATOM 567 CB SER A 36 -7.720 -15.613 -0.909 1.00 0.00 C ATOM 568 OG SER A 36 -8.228 -16.730 -0.192 1.00 0.00 O ATOM 0 H SER A 36 -8.564 -12.904 -2.354 1.00 0.00 H new ATOM 0 HA SER A 36 -9.777 -15.252 -1.424 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.223 -15.946 -1.820 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.972 -15.092 -0.311 1.00 0.00 H new ATOM 0 HG SER A 36 -7.493 -17.339 0.029 1.00 0.00 H new ATOM 574 N LYS A 37 -8.226 -12.703 -0.014 1.00 0.00 N ATOM 575 CA LYS A 37 -8.320 -11.701 1.043 1.00 0.00 C ATOM 576 C LYS A 37 -7.363 -10.535 0.752 1.00 0.00 C ATOM 577 O LYS A 37 -6.428 -10.282 1.513 1.00 0.00 O ATOM 578 CB LYS A 37 -7.972 -12.323 2.401 1.00 0.00 C ATOM 579 CG LYS A 37 -6.605 -13.003 2.316 1.00 0.00 C ATOM 580 CD LYS A 37 -5.929 -12.965 3.688 1.00 0.00 C ATOM 581 CE LYS A 37 -5.207 -11.628 3.865 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.562 -11.585 5.208 1.00 0.00 N ATOM 0 H LYS A 37 -7.455 -12.560 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.344 -11.328 1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.960 -11.553 3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.734 -13.049 2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.720 -14.035 1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.982 -12.499 1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.672 -13.096 4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.220 -13.788 3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.456 -11.502 3.085 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.914 -10.805 3.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.960 -10.798 5.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.738 -12.481 5.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.537 -11.446 5.097 1.00 0.00 H new ATOM 596 N PRO A 38 -7.576 -9.809 -0.361 1.00 0.00 N ATOM 597 CA PRO A 38 -6.708 -8.676 -0.729 1.00 0.00 C ATOM 598 C PRO A 38 -7.096 -7.379 -0.022 1.00 0.00 C ATOM 599 O PRO A 38 -8.077 -7.326 0.720 1.00 0.00 O ATOM 600 CB PRO A 38 -6.947 -8.560 -2.228 1.00 0.00 C ATOM 601 CG PRO A 38 -8.314 -9.173 -2.514 1.00 0.00 C ATOM 602 CD PRO A 38 -8.681 -10.059 -1.320 1.00 0.00 C ATOM 0 HA PRO A 38 -5.668 -8.839 -0.446 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -6.919 -7.517 -2.543 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.167 -9.081 -2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.062 -8.393 -2.656 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.286 -9.760 -3.432 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.649 -9.787 -0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.740 -11.110 -1.602 1.00 0.00 H new ATOM 610 N GLY A 39 -6.310 -6.333 -0.268 1.00 0.00 N ATOM 611 CA GLY A 39 -6.571 -5.031 0.341 1.00 0.00 C ATOM 612 C GLY A 39 -6.202 -3.911 -0.626 1.00 0.00 C ATOM 613 O GLY A 39 -6.871 -3.700 -1.637 1.00 0.00 O ATOM 0 H GLY A 39 -5.494 -6.360 -0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.624 -4.954 0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.996 -4.930 1.261 1.00 0.00 H new ATOM 617 N VAL A 40 -5.125 -3.198 -0.308 1.00 0.00 N ATOM 618 CA VAL A 40 -4.667 -2.103 -1.162 1.00 0.00 C ATOM 619 C VAL A 40 -3.166 -1.897 -0.994 1.00 0.00 C ATOM 620 O VAL A 40 -2.636 -1.943 0.115 1.00 0.00 O ATOM 621 CB VAL A 40 -5.389 -0.796 -0.820 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.021 0.279 -1.840 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.901 -1.018 -0.852 1.00 0.00 C ATOM 0 H VAL A 40 -4.558 -3.355 0.525 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.892 -2.372 -2.194 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.087 -0.474 0.177 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.537 1.207 -1.593 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.944 0.446 -1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.319 -0.048 -2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.411 -0.086 -0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.200 -1.345 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.172 -1.781 -0.123 1.00 0.00 H new ATOM 633 N ILE A 41 -2.490 -1.665 -2.113 1.00 0.00 N ATOM 634 CA ILE A 41 -1.049 -1.447 -2.091 1.00 0.00 C ATOM 635 C ILE A 41 -0.745 0.040 -2.298 1.00 0.00 C ATOM 636 O ILE A 41 -1.387 0.717 -3.101 1.00 0.00 O ATOM 637 CB ILE A 41 -0.374 -2.298 -3.187 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.388 -3.765 -2.753 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.083 -1.865 -3.420 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.754 -4.379 -3.063 1.00 0.00 C ATOM 0 H ILE A 41 -2.913 -1.623 -3.040 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.652 -1.751 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.927 -2.159 -4.116 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.396 -4.316 -3.273 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.178 -3.841 -1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.527 -2.486 -4.198 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.107 -0.821 -3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.649 -1.981 -2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.762 -5.424 -2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.529 -3.834 -2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.946 -4.317 -4.134 1.00 0.00 H new ATOM 652 N PHE A 42 0.253 0.529 -1.567 1.00 0.00 N ATOM 653 CA PHE A 42 0.654 1.928 -1.677 1.00 0.00 C ATOM 654 C PHE A 42 1.819 2.058 -2.648 1.00 0.00 C ATOM 655 O PHE A 42 2.502 1.082 -2.949 1.00 0.00 O ATOM 656 CB PHE A 42 1.080 2.478 -0.315 1.00 0.00 C ATOM 657 CG PHE A 42 -0.144 2.820 0.496 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.799 1.824 1.229 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.626 4.135 0.515 1.00 0.00 C ATOM 660 CE1 PHE A 42 -1.936 2.142 1.981 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.763 4.453 1.266 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.418 3.456 2.000 1.00 0.00 C ATOM 0 H PHE A 42 0.795 -0.018 -0.898 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.200 2.498 -2.041 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.685 1.741 0.213 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.701 3.364 -0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.427 0.810 1.214 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.120 4.904 -0.050 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.441 1.373 2.547 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.135 5.467 1.280 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.295 3.701 2.581 1.00 0.00 H new ATOM 672 N LEU A 43 2.034 3.272 -3.140 1.00 0.00 N ATOM 673 CA LEU A 43 3.121 3.518 -4.081 1.00 0.00 C ATOM 674 C LEU A 43 3.794 4.849 -3.773 1.00 0.00 C ATOM 675 O LEU A 43 3.286 5.910 -4.130 1.00 0.00 O ATOM 676 CB LEU A 43 2.594 3.558 -5.520 1.00 0.00 C ATOM 677 CG LEU A 43 1.409 2.634 -5.814 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.129 3.241 -5.234 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.254 2.477 -7.325 1.00 0.00 C ATOM 0 H LEU A 43 1.477 4.094 -2.907 1.00 0.00 H new ATOM 0 HA LEU A 43 3.840 2.705 -3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.300 4.582 -5.753 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.410 3.299 -6.195 1.00 0.00 H new ATOM 0 HG LEU A 43 1.587 1.659 -5.359 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.714 2.582 -5.444 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.238 3.358 -4.156 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.050 4.215 -5.689 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.411 1.820 -7.538 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.076 3.453 -7.776 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.164 2.046 -7.741 1.00 0.00 H new ATOM 691 N THR A 44 4.946 4.786 -3.111 1.00 0.00 N ATOM 692 CA THR A 44 5.673 6.004 -2.772 1.00 0.00 C ATOM 693 C THR A 44 6.124 6.710 -4.045 1.00 0.00 C ATOM 694 O THR A 44 6.027 6.162 -5.142 1.00 0.00 O ATOM 695 CB THR A 44 6.904 5.674 -1.927 1.00 0.00 C ATOM 696 OG1 THR A 44 7.786 4.855 -2.681 1.00 0.00 O ATOM 697 CG2 THR A 44 6.478 4.933 -0.658 1.00 0.00 C ATOM 0 H THR A 44 5.390 3.921 -2.803 1.00 0.00 H new ATOM 0 HA THR A 44 5.008 6.653 -2.203 1.00 0.00 H new ATOM 0 HB THR A 44 7.410 6.599 -1.649 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.326 4.532 -3.484 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.359 4.700 -0.060 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.802 5.562 -0.079 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.969 4.008 -0.930 1.00 0.00 H new ATOM 705 N LYS A 45 6.623 7.933 -3.890 1.00 0.00 N ATOM 706 CA LYS A 45 7.091 8.701 -5.040 1.00 0.00 C ATOM 707 C LYS A 45 8.254 7.978 -5.714 1.00 0.00 C ATOM 708 O LYS A 45 8.204 7.660 -6.903 1.00 0.00 O ATOM 709 CB LYS A 45 7.553 10.093 -4.606 1.00 0.00 C ATOM 710 CG LYS A 45 6.390 10.833 -3.941 1.00 0.00 C ATOM 711 CD LYS A 45 6.929 11.738 -2.831 1.00 0.00 C ATOM 712 CE LYS A 45 7.296 13.102 -3.418 1.00 0.00 C ATOM 713 NZ LYS A 45 8.044 13.895 -2.402 1.00 0.00 N ATOM 0 H LYS A 45 6.713 8.409 -2.992 1.00 0.00 H new ATOM 0 HA LYS A 45 6.263 8.801 -5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.389 10.010 -3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.909 10.655 -5.469 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.853 11.427 -4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.678 10.118 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.180 11.857 -2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.804 11.282 -2.368 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.904 12.973 -4.314 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.394 13.635 -3.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.294 14.823 -2.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.449 14.029 -1.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.912 13.388 -2.136 1.00 0.00 H new ATOM 727 N ARG A 46 9.302 7.725 -4.937 1.00 0.00 N ATOM 728 CA ARG A 46 10.482 7.039 -5.458 1.00 0.00 C ATOM 729 C ARG A 46 10.911 5.875 -4.552 1.00 0.00 C ATOM 730 O ARG A 46 11.913 5.213 -4.821 1.00 0.00 O ATOM 731 CB ARG A 46 11.646 8.019 -5.566 1.00 0.00 C ATOM 732 CG ARG A 46 12.793 7.370 -6.344 1.00 0.00 C ATOM 733 CD ARG A 46 13.576 8.448 -7.094 1.00 0.00 C ATOM 734 NE ARG A 46 14.989 8.078 -7.205 1.00 0.00 N ATOM 735 CZ ARG A 46 15.909 8.917 -7.703 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.582 10.118 -8.117 1.00 0.00 N ATOM 737 NH2 ARG A 46 17.153 8.530 -7.778 1.00 0.00 N ATOM 0 H ARG A 46 9.360 7.982 -3.952 1.00 0.00 H new ATOM 0 HA ARG A 46 10.219 6.642 -6.439 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.322 8.930 -6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.985 8.307 -4.571 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.453 6.835 -5.661 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.400 6.636 -7.047 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.152 8.587 -8.088 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.484 9.401 -6.572 1.00 0.00 H new ATOM 0 HE ARG A 46 15.283 7.152 -6.893 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.612 10.429 -8.063 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.298 10.740 -8.492 1.00 0.00 H new ATOM 0 HH21 ARG A 46 17.417 7.598 -7.460 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.861 9.160 -8.155 1.00 0.00 H new ATOM 751 N GLY A 47 10.162 5.634 -3.474 1.00 0.00 N ATOM 752 CA GLY A 47 10.504 4.558 -2.552 1.00 0.00 C ATOM 753 C GLY A 47 10.107 3.198 -3.116 1.00 0.00 C ATOM 754 O GLY A 47 10.723 2.693 -4.054 1.00 0.00 O ATOM 0 H GLY A 47 9.327 6.163 -3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.576 4.573 -2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 47 10.001 4.720 -1.599 1.00 0.00 H new ATOM 758 N ARG A 48 9.072 2.607 -2.523 1.00 0.00 N ATOM 759 CA ARG A 48 8.601 1.296 -2.964 1.00 0.00 C ATOM 760 C ARG A 48 7.109 1.139 -2.681 1.00 0.00 C ATOM 761 O ARG A 48 6.444 2.075 -2.238 1.00 0.00 O ATOM 762 CB ARG A 48 9.372 0.186 -2.241 1.00 0.00 C ATOM 763 CG ARG A 48 10.555 -0.261 -3.101 1.00 0.00 C ATOM 764 CD ARG A 48 10.872 -1.729 -2.812 1.00 0.00 C ATOM 765 NE ARG A 48 11.557 -2.345 -3.951 1.00 0.00 N ATOM 766 CZ ARG A 48 12.213 -3.510 -3.844 1.00 0.00 C ATOM 767 NH1 ARG A 48 12.269 -4.157 -2.704 1.00 0.00 N ATOM 768 NH2 ARG A 48 12.805 -4.010 -4.894 1.00 0.00 N ATOM 0 H ARG A 48 8.549 3.009 -1.745 1.00 0.00 H new ATOM 0 HA ARG A 48 8.771 1.217 -4.038 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.727 0.546 -1.275 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.713 -0.659 -2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.320 -0.130 -4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.426 0.358 -2.889 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.497 -1.803 -1.922 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.950 -2.270 -2.600 1.00 0.00 H new ATOM 0 HE ARG A 48 11.534 -1.873 -4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.808 -3.775 -1.878 1.00 0.00 H new ATOM 0 HH12 ARG A 48 12.773 -5.042 -2.644 1.00 0.00 H new ATOM 0 HH21 ARG A 48 12.766 -3.515 -5.785 1.00 0.00 H new ATOM 0 HH22 ARG A 48 13.307 -4.895 -4.823 1.00 0.00 H new ATOM 782 N GLN A 49 6.594 -0.062 -2.936 1.00 0.00 N ATOM 783 CA GLN A 49 5.182 -0.340 -2.702 1.00 0.00 C ATOM 784 C GLN A 49 5.002 -1.111 -1.397 1.00 0.00 C ATOM 785 O GLN A 49 5.947 -1.704 -0.874 1.00 0.00 O ATOM 786 CB GLN A 49 4.607 -1.167 -3.853 1.00 0.00 C ATOM 787 CG GLN A 49 4.177 -0.236 -4.991 1.00 0.00 C ATOM 788 CD GLN A 49 5.289 -0.154 -6.032 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.780 -1.178 -6.506 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.718 1.016 -6.419 1.00 0.00 N ATOM 0 H GLN A 49 7.129 -0.850 -3.301 1.00 0.00 H new ATOM 0 HA GLN A 49 4.654 0.611 -2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.353 -1.876 -4.212 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.754 -1.750 -3.505 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.261 -0.606 -5.451 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.958 0.757 -4.599 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.310 1.864 -6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 49 6.461 1.082 -7.115 1.00 0.00 H new ATOM 799 N VAL A 50 3.778 -1.094 -0.874 1.00 0.00 N ATOM 800 CA VAL A 50 3.482 -1.796 0.376 1.00 0.00 C ATOM 801 C VAL A 50 2.000 -2.157 0.450 1.00 0.00 C ATOM 802 O VAL A 50 1.135 -1.358 0.095 1.00 0.00 O ATOM 803 CB VAL A 50 3.837 -0.916 1.583 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.570 -1.674 2.885 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.315 -0.541 1.529 1.00 0.00 C ATOM 0 H VAL A 50 2.983 -0.609 -1.289 1.00 0.00 H new ATOM 0 HA VAL A 50 4.081 -2.706 0.398 1.00 0.00 H new ATOM 0 HB VAL A 50 3.222 -0.017 1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.825 -1.040 3.734 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.516 -1.945 2.939 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.179 -2.578 2.911 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.563 0.084 2.387 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.921 -1.447 1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.518 0.008 0.610 1.00 0.00 H new ATOM 815 N CYS A 51 1.724 -3.362 0.939 1.00 0.00 N ATOM 816 CA CYS A 51 0.346 -3.820 1.085 1.00 0.00 C ATOM 817 C CYS A 51 -0.233 -3.292 2.392 1.00 0.00 C ATOM 818 O CYS A 51 0.388 -3.406 3.449 1.00 0.00 O ATOM 819 CB CYS A 51 0.284 -5.348 1.095 1.00 0.00 C ATOM 820 SG CYS A 51 0.839 -5.990 -0.503 1.00 0.00 S ATOM 0 H CYS A 51 2.430 -4.035 1.239 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.233 -3.446 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.912 -5.742 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.735 -5.679 1.297 1.00 0.00 H new ATOM 825 N ALA A 52 -1.424 -2.707 2.315 1.00 0.00 N ATOM 826 CA ALA A 52 -2.060 -2.162 3.509 1.00 0.00 C ATOM 827 C ALA A 52 -3.578 -2.242 3.393 1.00 0.00 C ATOM 828 O ALA A 52 -4.154 -1.938 2.348 1.00 0.00 O ATOM 829 CB ALA A 52 -1.645 -0.703 3.711 1.00 0.00 C ATOM 0 H ALA A 52 -1.961 -2.599 1.454 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.736 -2.754 4.365 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.127 -0.308 4.606 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.563 -0.645 3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.950 -0.115 2.845 1.00 0.00 H new ATOM 835 N ASP A 53 -4.220 -2.651 4.484 1.00 0.00 N ATOM 836 CA ASP A 53 -5.674 -2.764 4.503 1.00 0.00 C ATOM 837 C ASP A 53 -6.294 -1.478 5.037 1.00 0.00 C ATOM 838 O ASP A 53 -5.783 -0.870 5.977 1.00 0.00 O ATOM 839 CB ASP A 53 -6.111 -3.934 5.388 1.00 0.00 C ATOM 840 CG ASP A 53 -6.195 -5.205 4.549 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.580 -5.107 3.396 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.876 -6.259 5.074 1.00 0.00 O ATOM 0 H ASP A 53 -3.761 -2.907 5.358 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.014 -2.939 3.482 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.402 -4.071 6.204 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.079 -3.720 5.840 1.00 0.00 H new ATOM 847 N LYS A 54 -7.402 -1.070 4.426 1.00 0.00 N ATOM 848 CA LYS A 54 -8.088 0.150 4.846 1.00 0.00 C ATOM 849 C LYS A 54 -8.528 0.053 6.308 1.00 0.00 C ATOM 850 O LYS A 54 -8.662 1.063 6.996 1.00 0.00 O ATOM 851 CB LYS A 54 -9.318 0.402 3.972 1.00 0.00 C ATOM 852 CG LYS A 54 -10.224 -0.832 3.997 1.00 0.00 C ATOM 853 CD LYS A 54 -11.565 -0.494 3.344 1.00 0.00 C ATOM 854 CE LYS A 54 -12.622 -1.503 3.795 1.00 0.00 C ATOM 855 NZ LYS A 54 -13.818 -1.398 2.912 1.00 0.00 N ATOM 0 H LYS A 54 -7.841 -1.559 3.646 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.386 0.977 4.737 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.863 1.274 4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.012 0.621 2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.747 -1.657 3.467 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.380 -1.161 5.024 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.871 0.516 3.618 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.468 -0.514 2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.215 -2.514 3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.903 -1.313 4.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -14.537 -2.084 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -14.210 -0.436 2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.543 -1.600 1.930 1.00 0.00 H new ATOM 869 N SER A 55 -8.750 -1.178 6.774 1.00 0.00 N ATOM 870 CA SER A 55 -9.172 -1.395 8.158 1.00 0.00 C ATOM 871 C SER A 55 -8.164 -0.794 9.137 1.00 0.00 C ATOM 872 O SER A 55 -8.517 -0.410 10.252 1.00 0.00 O ATOM 873 CB SER A 55 -9.312 -2.891 8.442 1.00 0.00 C ATOM 874 OG SER A 55 -8.403 -3.612 7.621 1.00 0.00 O ATOM 0 H SER A 55 -8.646 -2.029 6.221 1.00 0.00 H new ATOM 0 HA SER A 55 -10.136 -0.904 8.293 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.109 -3.094 9.494 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.334 -3.216 8.246 1.00 0.00 H new ATOM 0 HG SER A 55 -7.486 -3.445 7.923 1.00 0.00 H new ATOM 880 N LYS A 56 -6.904 -0.714 8.709 1.00 0.00 N ATOM 881 CA LYS A 56 -5.854 -0.154 9.557 1.00 0.00 C ATOM 882 C LYS A 56 -6.179 1.292 9.926 1.00 0.00 C ATOM 883 O LYS A 56 -7.237 1.813 9.573 1.00 0.00 O ATOM 884 CB LYS A 56 -4.505 -0.194 8.835 1.00 0.00 C ATOM 885 CG LYS A 56 -3.798 -1.514 9.148 1.00 0.00 C ATOM 886 CD LYS A 56 -3.104 -1.413 10.507 1.00 0.00 C ATOM 887 CE LYS A 56 -2.947 -2.812 11.106 1.00 0.00 C ATOM 888 NZ LYS A 56 -1.933 -3.576 10.324 1.00 0.00 N ATOM 0 H LYS A 56 -6.589 -1.026 7.791 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.798 -0.756 10.464 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.653 -0.094 7.760 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.886 0.646 9.151 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.519 -2.332 9.156 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.068 -1.741 8.371 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.127 -0.943 10.394 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.686 -0.782 11.178 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.639 -2.740 12.149 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.903 -3.335 11.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.776 -4.502 10.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.276 -3.714 9.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.039 -3.046 10.303 1.00 0.00 H new ATOM 902 N ASP A 57 -5.259 1.931 10.641 1.00 0.00 N ATOM 903 CA ASP A 57 -5.462 3.317 11.055 1.00 0.00 C ATOM 904 C ASP A 57 -4.688 4.269 10.151 1.00 0.00 C ATOM 905 O ASP A 57 -5.268 5.152 9.520 1.00 0.00 O ATOM 906 CB ASP A 57 -5.003 3.518 12.500 1.00 0.00 C ATOM 907 CG ASP A 57 -6.092 3.033 13.452 1.00 0.00 C ATOM 908 OD1 ASP A 57 -6.969 3.820 13.767 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.032 1.883 13.852 1.00 0.00 O ATOM 0 H ASP A 57 -4.376 1.519 10.943 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.527 3.534 10.978 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.078 2.969 12.679 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.789 4.571 12.682 1.00 0.00 H new ATOM 914 N TRP A 58 -3.373 4.085 10.096 1.00 0.00 N ATOM 915 CA TRP A 58 -2.540 4.946 9.263 1.00 0.00 C ATOM 916 C TRP A 58 -2.905 4.785 7.792 1.00 0.00 C ATOM 917 O TRP A 58 -2.768 5.719 7.000 1.00 0.00 O ATOM 918 CB TRP A 58 -1.049 4.655 9.466 1.00 0.00 C ATOM 919 CG TRP A 58 -0.744 3.205 9.244 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.782 2.246 10.198 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.320 2.542 8.017 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.406 1.038 9.635 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.112 1.169 8.290 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.097 2.997 6.709 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.305 0.279 7.294 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.322 2.109 5.705 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.523 0.753 5.997 1.00 0.00 C ATOM 0 H TRP A 58 -2.868 3.362 10.608 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.729 5.975 9.567 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.460 5.262 8.778 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.754 4.941 10.476 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.060 2.398 11.230 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.352 0.159 10.149 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.249 4.040 6.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.457 -0.765 7.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.490 2.473 4.702 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.846 0.075 5.221 1.00 0.00 H new ATOM 938 N VAL A 59 -3.393 3.601 7.433 1.00 0.00 N ATOM 939 CA VAL A 59 -3.797 3.348 6.055 1.00 0.00 C ATOM 940 C VAL A 59 -5.023 4.192 5.724 1.00 0.00 C ATOM 941 O VAL A 59 -5.180 4.682 4.607 1.00 0.00 O ATOM 942 CB VAL A 59 -4.135 1.868 5.858 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.460 1.598 4.386 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.937 1.016 6.277 1.00 0.00 C ATOM 0 H VAL A 59 -3.517 2.812 8.068 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.972 3.613 5.394 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.001 1.613 6.469 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.699 0.543 4.254 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.314 2.204 4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.598 1.854 3.770 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.174 -0.039 6.138 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.073 1.277 5.666 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.708 1.201 7.326 1.00 0.00 H new ATOM 954 N LYS A 60 -5.889 4.354 6.720 1.00 0.00 N ATOM 955 CA LYS A 60 -7.104 5.139 6.544 1.00 0.00 C ATOM 956 C LYS A 60 -6.759 6.605 6.307 1.00 0.00 C ATOM 957 O LYS A 60 -7.327 7.258 5.432 1.00 0.00 O ATOM 958 CB LYS A 60 -7.990 5.028 7.785 1.00 0.00 C ATOM 959 CG LYS A 60 -9.429 5.400 7.422 1.00 0.00 C ATOM 960 CD LYS A 60 -10.224 5.673 8.700 1.00 0.00 C ATOM 961 CE LYS A 60 -11.704 5.849 8.353 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.308 4.517 8.065 1.00 0.00 N ATOM 0 H LYS A 60 -5.772 3.955 7.651 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.639 4.749 5.678 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.955 4.013 8.180 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.620 5.688 8.569 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.437 6.281 6.781 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.894 4.591 6.858 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.100 4.848 9.401 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.846 6.569 9.192 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.228 6.327 9.181 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.810 6.503 7.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.345 4.595 8.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.999 4.191 7.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.002 3.834 8.787 1.00 0.00 H new ATOM 976 N LYS A 61 -5.818 7.115 7.097 1.00 0.00 N ATOM 977 CA LYS A 61 -5.401 8.509 6.966 1.00 0.00 C ATOM 978 C LYS A 61 -4.830 8.766 5.575 1.00 0.00 C ATOM 979 O LYS A 61 -5.193 9.736 4.912 1.00 0.00 O ATOM 980 CB LYS A 61 -4.342 8.856 8.015 1.00 0.00 C ATOM 981 CG LYS A 61 -5.025 9.175 9.346 1.00 0.00 C ATOM 982 CD LYS A 61 -5.282 10.681 9.439 1.00 0.00 C ATOM 983 CE LYS A 61 -6.596 11.021 8.736 1.00 0.00 C ATOM 984 NZ LYS A 61 -7.190 12.241 9.353 1.00 0.00 N ATOM 0 H LYS A 61 -5.334 6.592 7.827 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.278 9.137 7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.652 8.022 8.140 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.753 9.711 7.683 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -5.965 8.629 9.425 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -4.398 8.850 10.176 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.327 10.989 10.484 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.460 11.230 8.980 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.420 11.187 7.673 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.291 10.185 8.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.084 12.472 8.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.372 12.066 10.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.529 13.037 9.254 1.00 0.00 H new ATOM 998 N LEU A 62 -3.940 7.881 5.139 1.00 0.00 N ATOM 999 CA LEU A 62 -3.335 8.020 3.817 1.00 0.00 C ATOM 1000 C LEU A 62 -4.402 7.886 2.743 1.00 0.00 C ATOM 1001 O LEU A 62 -4.449 8.661 1.790 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.282 6.941 3.588 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.041 7.042 4.470 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.420 5.656 4.614 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.030 7.990 3.820 1.00 0.00 C ATOM 0 H LEU A 62 -3.624 7.071 5.672 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.866 9.002 3.764 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.743 5.967 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.970 6.977 2.544 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.316 7.426 5.452 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.468 5.719 5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.142 4.980 5.072 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.142 5.278 3.630 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.857 8.063 4.449 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.251 7.605 2.840 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.477 8.978 3.708 1.00 0.00 H new ATOM 1017 N MET A 63 -5.260 6.886 2.914 1.00 0.00 N ATOM 1018 CA MET A 63 -6.338 6.639 1.957 1.00 0.00 C ATOM 1019 C MET A 63 -7.205 7.886 1.787 1.00 0.00 C ATOM 1020 O MET A 63 -7.735 8.151 0.708 1.00 0.00 O ATOM 1021 CB MET A 63 -7.217 5.482 2.431 1.00 0.00 C ATOM 1022 CG MET A 63 -6.609 4.159 1.962 1.00 0.00 C ATOM 1023 SD MET A 63 -7.850 2.848 2.075 1.00 0.00 S ATOM 1024 CE MET A 63 -7.907 2.445 0.312 1.00 0.00 C ATOM 0 H MET A 63 -5.233 6.236 3.700 1.00 0.00 H new ATOM 0 HA MET A 63 -5.883 6.383 1.000 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.298 5.493 3.518 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.227 5.592 2.035 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.257 4.253 0.935 1.00 0.00 H new ATOM 0 HG3 MET A 63 -5.743 3.908 2.574 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.638 1.654 0.143 1.00 0.00 H new ATOM 0 HE2 MET A 63 -8.194 3.331 -0.255 1.00 0.00 H new ATOM 0 HE3 MET A 63 -6.924 2.107 -0.016 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.334 8.652 2.868 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.129 9.876 2.830 1.00 0.00 C ATOM 1036 C GLN A 64 -7.258 11.062 2.423 1.00 0.00 C ATOM 1037 O GLN A 64 -7.729 12.009 1.793 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.746 10.156 4.201 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.839 11.218 4.063 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.327 11.629 5.448 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.570 12.194 6.238 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.560 11.379 5.793 1.00 0.00 N ATOM 0 H GLN A 64 -6.904 8.450 3.771 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.924 9.740 2.097 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.165 9.240 4.617 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -7.978 10.498 4.894 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.452 12.086 3.530 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.669 10.827 3.475 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.188 10.911 5.139 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.896 11.652 6.717 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.981 11.000 2.795 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.045 12.072 2.472 1.00 0.00 C ATOM 1053 C GLN A 65 -4.685 12.046 0.989 1.00 0.00 C ATOM 1054 O GLN A 65 -4.463 13.089 0.372 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.766 11.923 3.298 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.939 12.630 4.647 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.226 13.979 4.618 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -3.575 14.856 3.827 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.238 14.199 5.441 1.00 0.00 N ATOM 0 H GLN A 65 -5.574 10.224 3.317 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.526 13.021 2.707 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.544 10.868 3.455 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.921 12.350 2.758 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.998 12.773 4.860 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.533 12.011 5.447 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.949 13.473 6.096 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.755 15.097 5.429 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.630 10.844 0.425 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.296 10.689 -0.987 1.00 0.00 C ATOM 1070 C LEU A 66 -5.557 10.366 -1.791 1.00 0.00 C ATOM 1071 O LEU A 66 -6.524 9.837 -1.243 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.281 9.562 -1.177 1.00 0.00 C ATOM 1073 CG LEU A 66 -2.146 9.532 -0.150 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.213 8.357 -0.455 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.357 10.841 -0.225 1.00 0.00 C ATOM 0 H LEU A 66 -4.811 9.970 0.918 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.864 11.625 -1.340 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.808 8.609 -1.141 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.847 9.649 -2.173 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.563 9.415 0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.405 8.335 0.276 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.774 7.424 -0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.795 8.474 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.549 10.821 0.506 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.939 10.957 -1.225 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -2.020 11.679 -0.009 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.570 10.672 -3.098 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.743 10.389 -3.940 1.00 0.00 C ATOM 1089 C PRO A 67 -6.818 8.915 -4.348 1.00 0.00 C ATOM 1090 O PRO A 67 -7.575 8.146 -3.762 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.516 11.306 -5.139 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.021 11.595 -5.204 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.439 11.305 -3.817 1.00 0.00 C ATOM 0 HA PRO A 67 -7.691 10.568 -3.433 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.857 10.830 -6.058 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.083 12.231 -5.030 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.542 10.972 -5.959 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.842 12.633 -5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.576 10.641 -3.874 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.107 12.217 -3.321 1.00 0.00 H new ATOM 1101 N VAL A 68 -6.016 8.532 -5.347 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.979 7.146 -5.830 1.00 0.00 C ATOM 1103 C VAL A 68 -5.103 7.087 -7.090 1.00 0.00 C ATOM 1104 O VAL A 68 -4.823 8.109 -7.717 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.430 6.612 -6.095 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.536 5.788 -7.393 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.865 5.719 -4.921 1.00 0.00 C ATOM 0 H VAL A 68 -5.383 9.163 -5.838 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.543 6.497 -5.071 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.075 7.484 -6.196 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.562 5.445 -7.524 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.250 6.408 -8.242 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.871 4.927 -7.333 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.873 5.346 -5.102 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.178 4.878 -4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.853 6.299 -3.998 1.00 0.00 H new ATOM 1117 N THR A 69 -4.682 5.878 -7.450 1.00 0.00 N ATOM 1118 CA THR A 69 -3.846 5.696 -8.632 1.00 0.00 C ATOM 1119 C THR A 69 -4.186 4.380 -9.326 1.00 0.00 C ATOM 1120 O THR A 69 -4.452 3.368 -8.677 1.00 0.00 O ATOM 1121 CB THR A 69 -2.363 5.694 -8.248 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.576 5.430 -9.401 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.104 4.616 -7.193 1.00 0.00 C ATOM 0 H THR A 69 -4.903 5.019 -6.947 1.00 0.00 H new ATOM 0 HA THR A 69 -4.039 6.525 -9.312 1.00 0.00 H new ATOM 0 HB THR A 69 -2.095 6.668 -7.839 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.627 5.430 -9.156 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.048 4.618 -6.923 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.706 4.821 -6.308 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.374 3.640 -7.596 1.00 0.00 H new