USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 473 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 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.021 X(o=-0.021,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -0.344 F(o=-0.88,f=-0.34) USER MOD Single : A 31 THR OG1 : rot -61:sc= 0.755 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0132 USER MOD Single : A 33 SER OG : rot 180:sc= -0.03 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.00442 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0124 USER MOD Single : A 60 GLN :FLIP amide:sc= -0.757 F(o=-2.7,f=-0.76) USER MOD Single : A 62 HIS : no HE2:sc= -8.31! C(o=-8.3!,f=-14!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc=-0.000965 (180deg=-0.000965) USER MOD Single : A 68 HIS :FLIP no HD1:sc= -1.01 F(o=-2.9,f=-1) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.830 -8.355 -6.630 1.00 0.00 N ATOM 177 CA CYS A 12 -0.020 -8.872 -7.733 1.00 0.00 C ATOM 178 C CYS A 12 0.884 -10.006 -7.252 1.00 0.00 C ATOM 179 O CYS A 12 0.786 -10.460 -6.112 1.00 0.00 O ATOM 180 CB CYS A 12 0.868 -7.760 -8.309 1.00 0.00 C ATOM 181 SG CYS A 12 -0.139 -6.313 -8.729 1.00 0.00 S ATOM 0 HA CYS A 12 -0.701 -9.243 -8.499 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.633 -7.482 -7.584 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.387 -8.122 -9.197 1.00 0.00 H new ATOM 186 N PHE A 13 1.781 -10.442 -8.135 1.00 0.00 N ATOM 187 CA PHE A 13 2.722 -11.504 -7.799 1.00 0.00 C ATOM 188 C PHE A 13 4.093 -10.891 -7.533 1.00 0.00 C ATOM 189 O PHE A 13 4.795 -11.275 -6.597 1.00 0.00 O ATOM 190 CB PHE A 13 2.834 -12.509 -8.948 1.00 0.00 C ATOM 191 CG PHE A 13 1.854 -13.637 -8.730 1.00 0.00 C ATOM 192 CD1 PHE A 13 0.487 -13.361 -8.597 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.311 -14.957 -8.660 1.00 0.00 C ATOM 194 CE1 PHE A 13 -0.421 -14.407 -8.396 1.00 0.00 C ATOM 195 CE2 PHE A 13 1.402 -16.003 -8.459 1.00 0.00 C ATOM 196 CZ PHE A 13 0.037 -15.728 -8.327 1.00 0.00 C ATOM 0 H PHE A 13 1.874 -10.077 -9.083 1.00 0.00 H new ATOM 0 HA PHE A 13 2.363 -12.025 -6.912 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.630 -12.015 -9.898 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.849 -12.901 -9.004 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.134 -12.342 -8.650 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.365 -15.170 -8.761 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.475 -14.195 -8.294 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.755 -17.022 -8.406 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.664 -16.535 -8.172 1.00 0.00 H new ATOM 206 N SER A 14 4.451 -9.918 -8.367 1.00 0.00 N ATOM 207 CA SER A 14 5.728 -9.226 -8.224 1.00 0.00 C ATOM 208 C SER A 14 5.484 -7.823 -7.678 1.00 0.00 C ATOM 209 O SER A 14 4.851 -6.991 -8.328 1.00 0.00 O ATOM 210 CB SER A 14 6.439 -9.123 -9.573 1.00 0.00 C ATOM 211 OG SER A 14 7.286 -10.252 -9.745 1.00 0.00 O ATOM 0 H SER A 14 3.878 -9.592 -9.145 1.00 0.00 H new ATOM 0 HA SER A 14 6.357 -9.792 -7.537 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.708 -9.076 -10.380 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.024 -8.205 -9.620 1.00 0.00 H new ATOM 0 HG SER A 14 7.742 -10.190 -10.610 1.00 0.00 H new ATOM 217 N PHE A 15 5.971 -7.575 -6.468 1.00 0.00 N ATOM 218 CA PHE A 15 5.776 -6.275 -5.832 1.00 0.00 C ATOM 219 C PHE A 15 6.955 -5.346 -6.098 1.00 0.00 C ATOM 220 O PHE A 15 7.950 -5.733 -6.713 1.00 0.00 O ATOM 221 CB PHE A 15 5.608 -6.449 -4.315 1.00 0.00 C ATOM 222 CG PHE A 15 4.216 -6.966 -3.955 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.381 -7.579 -4.912 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.767 -6.836 -2.636 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.117 -8.049 -4.543 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.499 -7.306 -2.270 1.00 0.00 C ATOM 227 CZ PHE A 15 1.675 -7.912 -3.224 1.00 0.00 C ATOM 0 H PHE A 15 6.498 -8.248 -5.911 1.00 0.00 H new ATOM 0 HA PHE A 15 4.876 -5.831 -6.258 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.361 -7.143 -3.943 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.781 -5.494 -3.818 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.719 -7.686 -5.932 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.401 -6.371 -1.896 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.481 -8.519 -5.279 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.158 -7.200 -1.251 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.697 -8.274 -2.942 1.00 0.00 H new ATOM 237 N ALA A 16 6.827 -4.111 -5.618 1.00 0.00 N ATOM 238 CA ALA A 16 7.878 -3.111 -5.791 1.00 0.00 C ATOM 239 C ALA A 16 8.818 -3.120 -4.584 1.00 0.00 C ATOM 240 O ALA A 16 9.100 -2.085 -3.985 1.00 0.00 O ATOM 241 CB ALA A 16 7.258 -1.715 -5.940 1.00 0.00 C ATOM 0 H ALA A 16 6.008 -3.779 -5.108 1.00 0.00 H new ATOM 0 HA ALA A 16 8.443 -3.354 -6.691 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.050 -0.977 -6.068 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.602 -1.699 -6.811 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.681 -1.476 -5.047 1.00 0.00 H new ATOM 247 N GLU A 17 9.295 -4.313 -4.230 1.00 0.00 N ATOM 248 CA GLU A 17 10.196 -4.478 -3.080 1.00 0.00 C ATOM 249 C GLU A 17 11.292 -3.410 -3.042 1.00 0.00 C ATOM 250 O GLU A 17 11.554 -2.811 -1.999 1.00 0.00 O ATOM 251 CB GLU A 17 10.853 -5.859 -3.119 1.00 0.00 C ATOM 252 CG GLU A 17 11.061 -6.371 -1.692 1.00 0.00 C ATOM 253 CD GLU A 17 12.088 -7.498 -1.701 1.00 0.00 C ATOM 254 OE1 GLU A 17 13.261 -7.202 -1.862 1.00 0.00 O ATOM 255 OE2 GLU A 17 11.687 -8.639 -1.548 1.00 0.00 O ATOM 0 H GLU A 17 9.075 -5.181 -4.719 1.00 0.00 H new ATOM 0 HA GLU A 17 9.586 -4.372 -2.183 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.227 -6.555 -3.678 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.809 -5.803 -3.639 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.402 -5.559 -1.049 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.117 -6.728 -1.281 1.00 0.00 H new ATOM 262 N GLN A 18 11.928 -3.183 -4.185 1.00 0.00 N ATOM 263 CA GLN A 18 12.997 -2.181 -4.264 1.00 0.00 C ATOM 264 C GLN A 18 13.594 -2.133 -5.667 1.00 0.00 C ATOM 265 O GLN A 18 14.434 -2.957 -6.029 1.00 0.00 O ATOM 266 CB GLN A 18 14.118 -2.492 -3.260 1.00 0.00 C ATOM 267 CG GLN A 18 14.487 -3.979 -3.327 1.00 0.00 C ATOM 268 CD GLN A 18 15.981 -4.147 -3.069 1.00 0.00 C ATOM 269 OE1 GLN A 18 16.381 -4.720 -2.056 1.00 0.00 O ATOM 270 NE2 GLN A 18 16.836 -3.678 -3.936 1.00 0.00 N ATOM 0 H GLN A 18 11.730 -3.668 -5.060 1.00 0.00 H new ATOM 0 HA GLN A 18 12.553 -1.215 -4.024 1.00 0.00 H new ATOM 0 HB2 GLN A 18 14.994 -1.882 -3.480 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.795 -2.234 -2.251 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.915 -4.540 -2.588 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.229 -4.385 -4.305 1.00 0.00 H new ATOM 0 HE21 GLN A 18 16.503 -3.203 -4.775 1.00 0.00 H new ATOM 0 HE22 GLN A 18 17.837 -3.786 -3.775 1.00 0.00 H new ATOM 279 N GLU A 19 13.154 -1.150 -6.454 1.00 0.00 N ATOM 280 CA GLU A 19 13.657 -0.995 -7.820 1.00 0.00 C ATOM 281 C GLU A 19 12.974 0.178 -8.520 1.00 0.00 C ATOM 282 O GLU A 19 13.597 0.903 -9.296 1.00 0.00 O ATOM 283 CB GLU A 19 13.410 -2.271 -8.636 1.00 0.00 C ATOM 284 CG GLU A 19 14.581 -2.506 -9.592 1.00 0.00 C ATOM 285 CD GLU A 19 14.711 -3.997 -9.883 1.00 0.00 C ATOM 286 OE1 GLU A 19 14.030 -4.468 -10.779 1.00 0.00 O ATOM 287 OE2 GLU A 19 15.491 -4.647 -9.205 1.00 0.00 O ATOM 0 H GLU A 19 12.459 -0.457 -6.174 1.00 0.00 H new ATOM 0 HA GLU A 19 14.728 -0.804 -7.756 1.00 0.00 H new ATOM 0 HB2 GLU A 19 13.296 -3.125 -7.968 1.00 0.00 H new ATOM 0 HB3 GLU A 19 12.481 -2.180 -9.199 1.00 0.00 H new ATOM 0 HG2 GLU A 19 14.422 -1.956 -10.520 1.00 0.00 H new ATOM 0 HG3 GLU A 19 15.504 -2.129 -9.152 1.00 0.00 H new ATOM 294 N ILE A 20 11.682 0.349 -8.249 1.00 0.00 N ATOM 295 CA ILE A 20 10.918 1.431 -8.871 1.00 0.00 C ATOM 296 C ILE A 20 10.890 2.681 -7.960 1.00 0.00 C ATOM 297 O ILE A 20 10.312 2.644 -6.874 1.00 0.00 O ATOM 298 CB ILE A 20 9.484 0.955 -9.167 1.00 0.00 C ATOM 299 CG1 ILE A 20 8.746 2.031 -9.961 1.00 0.00 C ATOM 300 CG2 ILE A 20 8.722 0.669 -7.867 1.00 0.00 C ATOM 301 CD1 ILE A 20 7.410 1.473 -10.456 1.00 0.00 C ATOM 0 H ILE A 20 11.146 -0.239 -7.611 1.00 0.00 H new ATOM 0 HA ILE A 20 11.405 1.705 -9.807 1.00 0.00 H new ATOM 0 HB ILE A 20 9.538 0.033 -9.746 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.577 2.908 -9.336 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.353 2.355 -10.807 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.712 0.334 -8.103 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.240 -0.109 -7.305 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.672 1.578 -7.267 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.883 2.240 -11.023 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.591 0.609 -11.096 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.803 1.171 -9.602 1.00 0.00 H new ATOM 313 N PRO A 21 11.521 3.803 -8.377 1.00 0.00 N ATOM 314 CA PRO A 21 11.551 5.036 -7.564 1.00 0.00 C ATOM 315 C PRO A 21 10.356 5.957 -7.822 1.00 0.00 C ATOM 316 O PRO A 21 9.403 5.584 -8.506 1.00 0.00 O ATOM 317 CB PRO A 21 12.839 5.695 -8.042 1.00 0.00 C ATOM 318 CG PRO A 21 13.125 5.164 -9.446 1.00 0.00 C ATOM 319 CD PRO A 21 12.246 3.925 -9.661 1.00 0.00 C ATOM 0 HA PRO A 21 11.505 4.829 -6.495 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.734 6.780 -8.055 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.663 5.463 -7.368 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.905 5.924 -10.195 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.179 4.909 -9.551 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.562 4.056 -10.500 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.844 3.038 -9.873 1.00 0.00 H new ATOM 327 N LEU A 22 10.422 7.168 -7.266 1.00 0.00 N ATOM 328 CA LEU A 22 9.344 8.144 -7.439 1.00 0.00 C ATOM 329 C LEU A 22 9.230 8.578 -8.895 1.00 0.00 C ATOM 330 O LEU A 22 8.146 8.906 -9.377 1.00 0.00 O ATOM 331 CB LEU A 22 9.576 9.389 -6.574 1.00 0.00 C ATOM 332 CG LEU A 22 9.144 9.280 -5.108 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.675 8.860 -5.038 1.00 0.00 C ATOM 334 CD2 LEU A 22 10.004 8.245 -4.383 1.00 0.00 C ATOM 0 H LEU A 22 11.203 7.495 -6.697 1.00 0.00 H new ATOM 0 HA LEU A 22 8.421 7.655 -7.128 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.638 9.633 -6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.045 10.226 -7.027 1.00 0.00 H new ATOM 0 HG LEU A 22 9.272 10.250 -4.627 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.368 8.783 -3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.059 9.604 -5.543 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.549 7.893 -5.526 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.689 8.175 -3.342 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.887 7.274 -4.864 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.050 8.547 -4.426 1.00 0.00 H new ATOM 346 N ARG A 23 10.361 8.577 -9.595 1.00 0.00 N ATOM 347 CA ARG A 23 10.376 8.973 -11.001 1.00 0.00 C ATOM 348 C ARG A 23 9.446 8.088 -11.837 1.00 0.00 C ATOM 349 O ARG A 23 9.057 8.455 -12.946 1.00 0.00 O ATOM 350 CB ARG A 23 11.793 8.875 -11.567 1.00 0.00 C ATOM 351 CG ARG A 23 12.613 10.081 -11.103 1.00 0.00 C ATOM 352 CD ARG A 23 12.269 11.295 -11.967 1.00 0.00 C ATOM 353 NE ARG A 23 13.252 12.364 -11.772 1.00 0.00 N ATOM 354 CZ ARG A 23 13.363 13.394 -12.623 1.00 0.00 C ATOM 355 NH1 ARG A 23 12.589 13.493 -13.678 1.00 0.00 N ATOM 356 NH2 ARG A 23 14.258 14.318 -12.397 1.00 0.00 N ATOM 0 H ARG A 23 11.270 8.310 -9.217 1.00 0.00 H new ATOM 0 HA ARG A 23 10.026 10.004 -11.054 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.266 7.951 -11.234 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.759 8.842 -12.656 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.403 10.296 -10.055 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.678 9.860 -11.176 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.243 11.005 -13.017 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.273 11.659 -11.712 1.00 0.00 H new ATOM 0 HE ARG A 23 13.872 12.323 -10.963 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.886 12.778 -13.864 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.691 14.285 -14.312 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.864 14.252 -11.579 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.351 15.106 -13.038 1.00 0.00 H new ATOM 370 N ALA A 24 9.098 6.915 -11.303 1.00 0.00 N ATOM 371 CA ALA A 24 8.221 5.995 -12.021 1.00 0.00 C ATOM 372 C ALA A 24 6.844 5.931 -11.365 1.00 0.00 C ATOM 373 O ALA A 24 5.837 5.680 -12.025 1.00 0.00 O ATOM 374 CB ALA A 24 8.827 4.593 -12.022 1.00 0.00 C ATOM 0 H ALA A 24 9.406 6.585 -10.388 1.00 0.00 H new ATOM 0 HA ALA A 24 8.115 6.361 -13.042 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.167 3.912 -12.559 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.800 4.618 -12.512 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.947 4.248 -10.995 1.00 0.00 H new ATOM 380 N ILE A 25 6.817 6.144 -10.053 1.00 0.00 N ATOM 381 CA ILE A 25 5.566 6.094 -9.304 1.00 0.00 C ATOM 382 C ILE A 25 4.970 7.491 -9.159 1.00 0.00 C ATOM 383 O ILE A 25 5.670 8.500 -9.255 1.00 0.00 O ATOM 384 CB ILE A 25 5.799 5.494 -7.912 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.616 4.204 -8.038 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.458 5.167 -7.253 1.00 0.00 C ATOM 387 CD1 ILE A 25 6.999 3.699 -6.646 1.00 0.00 C ATOM 0 H ILE A 25 7.641 6.352 -9.489 1.00 0.00 H new ATOM 0 HA ILE A 25 4.868 5.464 -9.856 1.00 0.00 H new ATOM 0 HB ILE A 25 6.339 6.218 -7.302 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.037 3.445 -8.564 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.514 4.387 -8.629 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.632 4.741 -6.265 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.868 6.079 -7.156 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.916 4.448 -7.867 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.580 2.781 -6.739 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.595 4.456 -6.136 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.095 3.500 -6.070 1.00 0.00 H new ATOM 399 N LEU A 26 3.664 7.527 -8.933 1.00 0.00 N ATOM 400 CA LEU A 26 2.947 8.790 -8.780 1.00 0.00 C ATOM 401 C LEU A 26 2.423 8.939 -7.360 1.00 0.00 C ATOM 402 O LEU A 26 2.660 9.944 -6.694 1.00 0.00 O ATOM 403 CB LEU A 26 1.767 8.851 -9.746 1.00 0.00 C ATOM 404 CG LEU A 26 2.121 9.282 -11.166 1.00 0.00 C ATOM 405 CD1 LEU A 26 0.882 9.165 -12.051 1.00 0.00 C ATOM 406 CD2 LEU A 26 2.605 10.733 -11.154 1.00 0.00 C ATOM 0 H LEU A 26 3.077 6.697 -8.851 1.00 0.00 H new ATOM 0 HA LEU A 26 3.644 9.599 -8.998 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.298 7.868 -9.787 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.025 9.542 -9.347 1.00 0.00 H new ATOM 0 HG LEU A 26 2.911 8.641 -11.556 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.130 9.472 -13.067 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.537 8.131 -12.059 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.094 9.808 -11.660 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.858 11.041 -12.169 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.816 11.377 -10.766 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.487 10.817 -10.519 1.00 0.00 H new ATOM 418 N CYS A 27 1.703 7.921 -6.910 1.00 0.00 N ATOM 419 CA CYS A 27 1.134 7.930 -5.564 1.00 0.00 C ATOM 420 C CYS A 27 0.992 6.504 -5.049 1.00 0.00 C ATOM 421 O CYS A 27 1.338 5.546 -5.741 1.00 0.00 O ATOM 422 CB CYS A 27 -0.244 8.602 -5.561 1.00 0.00 C ATOM 423 SG CYS A 27 -1.322 7.797 -6.770 1.00 0.00 S ATOM 0 H CYS A 27 1.498 7.081 -7.452 1.00 0.00 H new ATOM 0 HA CYS A 27 1.806 8.492 -4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.687 8.539 -4.567 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.143 9.661 -5.799 1.00 0.00 H new ATOM 428 N TYR A 28 0.475 6.363 -3.829 1.00 0.00 N ATOM 429 CA TYR A 28 0.296 5.035 -3.257 1.00 0.00 C ATOM 430 C TYR A 28 -1.060 4.918 -2.551 1.00 0.00 C ATOM 431 O TYR A 28 -1.684 5.918 -2.211 1.00 0.00 O ATOM 432 CB TYR A 28 1.481 4.687 -2.320 1.00 0.00 C ATOM 433 CG TYR A 28 1.180 4.941 -0.848 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.625 6.160 -0.437 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.463 3.947 0.096 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.351 6.382 0.919 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.190 4.168 1.452 1.00 0.00 C ATOM 438 CZ TYR A 28 0.634 5.385 1.863 1.00 0.00 C ATOM 439 OH TYR A 28 0.363 5.604 3.199 1.00 0.00 O ATOM 0 H TYR A 28 0.179 7.135 -3.231 1.00 0.00 H new ATOM 0 HA TYR A 28 0.293 4.302 -4.064 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.745 3.638 -2.454 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.351 5.275 -2.612 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.409 6.928 -1.165 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.892 3.008 -0.222 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.078 7.321 1.237 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.408 3.400 2.180 1.00 0.00 H new ATOM 0 HH TYR A 28 0.617 4.813 3.718 1.00 0.00 H new ATOM 449 N ARG A 29 -1.495 3.681 -2.338 1.00 0.00 N ATOM 450 CA ARG A 29 -2.771 3.435 -1.670 1.00 0.00 C ATOM 451 C ARG A 29 -2.785 2.041 -1.048 1.00 0.00 C ATOM 452 O ARG A 29 -2.491 1.046 -1.709 1.00 0.00 O ATOM 453 CB ARG A 29 -3.942 3.566 -2.653 1.00 0.00 C ATOM 454 CG ARG A 29 -3.639 2.789 -3.937 1.00 0.00 C ATOM 455 CD ARG A 29 -4.875 2.789 -4.837 1.00 0.00 C ATOM 456 NE ARG A 29 -4.906 1.586 -5.674 1.00 0.00 N ATOM 457 CZ ARG A 29 -5.664 1.504 -6.776 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.422 2.504 -7.157 1.00 0.00 N ATOM 459 NH2 ARG A 29 -5.648 0.408 -7.484 1.00 0.00 N ATOM 0 H ARG A 29 -0.990 2.839 -2.615 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.886 4.184 -0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.855 3.186 -2.196 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.115 4.616 -2.886 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.796 3.242 -4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.351 1.766 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.776 2.836 -4.226 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.871 3.677 -5.468 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.332 0.785 -5.409 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.442 3.365 -6.611 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.991 2.420 -7.999 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.062 -0.376 -7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.221 0.335 -8.325 1.00 0.00 H new ATOM 473 N ASN A 30 -3.120 1.987 0.239 1.00 0.00 N ATOM 474 CA ASN A 30 -3.161 0.718 0.961 1.00 0.00 C ATOM 475 C ASN A 30 -4.161 -0.242 0.325 1.00 0.00 C ATOM 476 O ASN A 30 -4.992 0.150 -0.495 1.00 0.00 O ATOM 477 CB ASN A 30 -3.555 0.947 2.421 1.00 0.00 C ATOM 478 CG ASN A 30 -2.552 1.888 3.078 1.00 0.00 C ATOM 479 OD1 ASN A 30 -1.354 1.453 3.358 1.00 0.00 O flip ATOM 480 ND2 ASN A 30 -2.863 3.049 3.345 1.00 0.00 N flip ATOM 0 H ASN A 30 -3.366 2.802 0.801 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.164 0.280 0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.557 1.372 2.476 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.582 -0.003 2.955 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.799 3.389 3.126 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.184 3.670 3.785 1.00 0.00 H new ATOM 487 N THR A 31 -4.066 -1.510 0.721 1.00 0.00 N ATOM 488 CA THR A 31 -4.960 -2.541 0.198 1.00 0.00 C ATOM 489 C THR A 31 -4.628 -3.894 0.831 1.00 0.00 C ATOM 490 O THR A 31 -4.305 -4.862 0.141 1.00 0.00 O ATOM 491 CB THR A 31 -4.817 -2.648 -1.326 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.616 -3.723 -1.800 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.350 -2.901 -1.687 1.00 0.00 C ATOM 0 H THR A 31 -3.382 -1.847 1.399 1.00 0.00 H new ATOM 0 HA THR A 31 -5.985 -2.265 0.444 1.00 0.00 H new ATOM 0 HB THR A 31 -5.147 -1.718 -1.789 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.310 -4.561 -1.395 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.250 -2.977 -2.770 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.738 -2.076 -1.323 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.017 -3.831 -1.226 1.00 0.00 H new ATOM 501 N SER A 32 -4.715 -3.948 2.157 1.00 0.00 N ATOM 502 CA SER A 32 -4.420 -5.186 2.879 1.00 0.00 C ATOM 503 C SER A 32 -5.719 -5.885 3.279 1.00 0.00 C ATOM 504 O SER A 32 -6.793 -5.555 2.777 1.00 0.00 O ATOM 505 CB SER A 32 -3.576 -4.904 4.134 1.00 0.00 C ATOM 506 OG SER A 32 -3.340 -3.506 4.255 1.00 0.00 O ATOM 0 H SER A 32 -4.983 -3.162 2.749 1.00 0.00 H new ATOM 0 HA SER A 32 -3.849 -5.836 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.092 -5.272 5.020 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.628 -5.438 4.073 1.00 0.00 H new ATOM 0 HG SER A 32 -2.804 -3.333 5.057 1.00 0.00 H new ATOM 512 N SER A 33 -5.609 -6.862 4.185 1.00 0.00 N ATOM 513 CA SER A 33 -6.779 -7.618 4.647 1.00 0.00 C ATOM 514 C SER A 33 -7.276 -8.536 3.535 1.00 0.00 C ATOM 515 O SER A 33 -7.217 -9.760 3.648 1.00 0.00 O ATOM 516 CB SER A 33 -7.915 -6.683 5.075 1.00 0.00 C ATOM 517 OG SER A 33 -7.371 -5.573 5.776 1.00 0.00 O ATOM 0 H SER A 33 -4.727 -7.147 4.611 1.00 0.00 H new ATOM 0 HA SER A 33 -6.474 -8.209 5.510 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.468 -6.340 4.201 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.622 -7.218 5.710 1.00 0.00 H new ATOM 0 HG SER A 33 -8.095 -4.972 6.050 1.00 0.00 H new ATOM 523 N ILE A 34 -7.761 -7.927 2.455 1.00 0.00 N ATOM 524 CA ILE A 34 -8.261 -8.690 1.313 1.00 0.00 C ATOM 525 C ILE A 34 -7.171 -9.623 0.768 1.00 0.00 C ATOM 526 O ILE A 34 -7.465 -10.664 0.181 1.00 0.00 O ATOM 527 CB ILE A 34 -8.727 -7.729 0.206 1.00 0.00 C ATOM 528 CG1 ILE A 34 -9.301 -8.528 -0.971 1.00 0.00 C ATOM 529 CG2 ILE A 34 -7.549 -6.876 -0.278 1.00 0.00 C ATOM 530 CD1 ILE A 34 -10.586 -9.232 -0.531 1.00 0.00 C ATOM 0 H ILE A 34 -7.818 -6.914 2.346 1.00 0.00 H new ATOM 0 HA ILE A 34 -9.104 -9.296 1.643 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.501 -7.075 0.609 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.507 -7.863 -1.810 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.572 -9.261 -1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.888 -6.199 -1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.152 -6.297 0.556 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.768 -7.525 -0.673 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.994 -9.800 -1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.366 -9.909 0.294 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -11.315 -8.489 -0.206 1.00 0.00 H new ATOM 542 N CYS A 35 -5.912 -9.233 0.962 1.00 0.00 N ATOM 543 CA CYS A 35 -4.796 -10.041 0.479 1.00 0.00 C ATOM 544 C CYS A 35 -4.091 -10.736 1.640 1.00 0.00 C ATOM 545 O CYS A 35 -4.502 -10.620 2.795 1.00 0.00 O ATOM 546 CB CYS A 35 -3.794 -9.167 -0.276 1.00 0.00 C ATOM 547 SG CYS A 35 -4.426 -8.843 -1.943 1.00 0.00 S ATOM 0 H CYS A 35 -5.642 -8.375 1.443 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.195 -10.798 -0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.638 -8.228 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.827 -9.666 -0.331 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.580 -8.098 -2.591 1.00 0.00 H new ATOM 552 N SER A 36 -3.029 -11.470 1.316 1.00 0.00 N ATOM 553 CA SER A 36 -2.272 -12.195 2.334 1.00 0.00 C ATOM 554 C SER A 36 -1.611 -11.206 3.320 1.00 0.00 C ATOM 555 O SER A 36 -2.215 -10.194 3.674 1.00 0.00 O ATOM 556 CB SER A 36 -1.224 -13.079 1.644 1.00 0.00 C ATOM 557 OG SER A 36 -0.901 -14.174 2.492 1.00 0.00 O ATOM 0 H SER A 36 -2.675 -11.578 0.365 1.00 0.00 H new ATOM 0 HA SER A 36 -2.944 -12.831 2.910 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.609 -13.443 0.691 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.329 -12.498 1.425 1.00 0.00 H new ATOM 0 HG SER A 36 -0.233 -14.741 2.053 1.00 0.00 H new ATOM 563 N ASN A 37 -0.381 -11.496 3.772 1.00 0.00 N ATOM 564 CA ASN A 37 0.299 -10.609 4.714 1.00 0.00 C ATOM 565 C ASN A 37 0.491 -9.220 4.113 1.00 0.00 C ATOM 566 O ASN A 37 1.272 -9.032 3.182 1.00 0.00 O ATOM 567 CB ASN A 37 1.668 -11.180 5.089 1.00 0.00 C ATOM 568 CG ASN A 37 1.483 -12.394 5.992 1.00 0.00 C ATOM 569 OD1 ASN A 37 1.053 -12.264 7.139 1.00 0.00 O ATOM 570 ND2 ASN A 37 1.783 -13.581 5.540 1.00 0.00 N ATOM 0 H ASN A 37 0.151 -12.324 3.503 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.325 -10.531 5.605 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.215 -11.463 4.189 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.263 -10.422 5.598 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.661 -14.400 6.136 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.139 -13.690 4.590 1.00 0.00 H new ATOM 577 N GLU A 38 -0.231 -8.247 4.668 1.00 0.00 N ATOM 578 CA GLU A 38 -0.137 -6.868 4.195 1.00 0.00 C ATOM 579 C GLU A 38 -0.536 -6.769 2.726 1.00 0.00 C ATOM 580 O GLU A 38 -0.485 -7.750 1.984 1.00 0.00 O ATOM 581 CB GLU A 38 1.291 -6.341 4.360 1.00 0.00 C ATOM 582 CG GLU A 38 1.508 -5.903 5.811 1.00 0.00 C ATOM 583 CD GLU A 38 0.935 -4.504 6.012 1.00 0.00 C ATOM 584 OE1 GLU A 38 -0.109 -4.226 5.445 1.00 0.00 O ATOM 585 OE2 GLU A 38 1.549 -3.732 6.730 1.00 0.00 O ATOM 0 H GLU A 38 -0.883 -8.387 5.440 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.820 -6.266 4.794 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.009 -7.115 4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.460 -5.501 3.686 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.026 -6.606 6.490 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.572 -5.909 6.049 1.00 0.00 H new ATOM 592 N GLY A 39 -0.934 -5.568 2.315 1.00 0.00 N ATOM 593 CA GLY A 39 -1.342 -5.343 0.932 1.00 0.00 C ATOM 594 C GLY A 39 -1.284 -3.859 0.584 1.00 0.00 C ATOM 595 O GLY A 39 -2.033 -3.050 1.130 1.00 0.00 O ATOM 0 H GLY A 39 -0.983 -4.743 2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.692 -5.904 0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.355 -5.717 0.782 1.00 0.00 H new ATOM 599 N LEU A 40 -0.377 -3.514 -0.327 1.00 0.00 N ATOM 600 CA LEU A 40 -0.212 -2.125 -0.751 1.00 0.00 C ATOM 601 C LEU A 40 -0.137 -2.039 -2.273 1.00 0.00 C ATOM 602 O LEU A 40 0.256 -2.991 -2.946 1.00 0.00 O ATOM 603 CB LEU A 40 1.068 -1.540 -0.156 1.00 0.00 C ATOM 604 CG LEU A 40 1.423 -0.128 -0.620 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.345 0.842 -0.146 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.769 0.281 -0.024 1.00 0.00 C ATOM 0 H LEU A 40 0.253 -4.173 -0.784 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.072 -1.557 -0.398 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.974 -1.534 0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.898 -2.203 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 40 1.486 -0.106 -1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.594 1.851 -0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.617 0.550 -0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.287 0.819 0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.022 1.288 -0.355 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.706 0.262 1.064 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.540 -0.415 -0.355 1.00 0.00 H new ATOM 618 N ILE A 41 -0.515 -0.879 -2.806 1.00 0.00 N ATOM 619 CA ILE A 41 -0.484 -0.660 -4.249 1.00 0.00 C ATOM 620 C ILE A 41 -0.072 0.787 -4.539 1.00 0.00 C ATOM 621 O ILE A 41 -0.173 1.662 -3.679 1.00 0.00 O ATOM 622 CB ILE A 41 -1.869 -0.970 -4.864 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.082 -2.485 -4.883 1.00 0.00 C ATOM 624 CG2 ILE A 41 -1.975 -0.450 -6.307 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.570 -2.786 -5.055 1.00 0.00 C ATOM 0 H ILE A 41 -0.844 -0.081 -2.263 1.00 0.00 H new ATOM 0 HA ILE A 41 0.247 -1.330 -4.702 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.625 -0.473 -4.255 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.513 -2.933 -5.697 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.715 -2.927 -3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.961 -0.685 -6.707 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.828 0.630 -6.316 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.211 -0.925 -6.922 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.724 -3.865 -5.069 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.128 -2.351 -4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.922 -2.357 -5.993 1.00 0.00 H new ATOM 637 N PHE A 42 0.393 1.019 -5.763 1.00 0.00 N ATOM 638 CA PHE A 42 0.821 2.352 -6.167 1.00 0.00 C ATOM 639 C PHE A 42 0.229 2.724 -7.522 1.00 0.00 C ATOM 640 O PHE A 42 -0.475 1.936 -8.153 1.00 0.00 O ATOM 641 CB PHE A 42 2.341 2.417 -6.290 1.00 0.00 C ATOM 642 CG PHE A 42 2.983 2.461 -4.925 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.058 1.299 -4.150 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.532 3.658 -4.449 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.680 1.334 -2.899 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.151 3.692 -3.196 1.00 0.00 C ATOM 647 CZ PHE A 42 4.226 2.532 -2.422 1.00 0.00 C ATOM 0 H PHE A 42 0.482 0.306 -6.487 1.00 0.00 H new ATOM 0 HA PHE A 42 0.474 3.047 -5.402 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.704 1.549 -6.841 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.628 3.300 -6.861 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.636 0.376 -4.518 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.477 4.554 -5.049 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.740 0.437 -2.300 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.571 4.616 -2.826 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.706 2.559 -1.455 1.00 0.00 H new ATOM 657 N LYS A 43 0.552 3.934 -7.964 1.00 0.00 N ATOM 658 CA LYS A 43 0.083 4.425 -9.259 1.00 0.00 C ATOM 659 C LYS A 43 1.266 4.960 -10.053 1.00 0.00 C ATOM 660 O LYS A 43 2.183 5.541 -9.486 1.00 0.00 O ATOM 661 CB LYS A 43 -0.931 5.555 -9.079 1.00 0.00 C ATOM 662 CG LYS A 43 -1.776 5.684 -10.347 1.00 0.00 C ATOM 663 CD LYS A 43 -2.914 4.663 -10.311 1.00 0.00 C ATOM 664 CE LYS A 43 -3.944 5.009 -11.387 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.222 4.298 -11.099 1.00 0.00 N ATOM 0 H LYS A 43 1.135 4.593 -7.448 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.393 3.598 -9.786 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.571 5.351 -8.221 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.415 6.493 -8.875 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.181 6.693 -10.425 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.155 5.521 -11.228 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.522 3.660 -10.477 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.385 4.662 -9.328 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.112 6.086 -11.412 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.569 4.722 -12.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.923 4.533 -11.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.055 3.271 -11.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.581 4.593 -10.168 1.00 0.00 H new ATOM 679 N LEU A 44 1.249 4.765 -11.368 1.00 0.00 N ATOM 680 CA LEU A 44 2.351 5.248 -12.201 1.00 0.00 C ATOM 681 C LEU A 44 1.830 6.152 -13.315 1.00 0.00 C ATOM 682 O LEU A 44 0.628 6.218 -13.571 1.00 0.00 O ATOM 683 CB LEU A 44 3.113 4.078 -12.822 1.00 0.00 C ATOM 684 CG LEU A 44 3.560 2.996 -11.838 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.389 2.056 -11.543 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.711 2.196 -12.452 1.00 0.00 C ATOM 0 H LEU A 44 0.503 4.287 -11.874 1.00 0.00 H new ATOM 0 HA LEU A 44 3.024 5.817 -11.560 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.482 3.617 -13.582 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.993 4.469 -13.332 1.00 0.00 H new ATOM 0 HG LEU A 44 3.892 3.463 -10.911 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.709 1.285 -10.842 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.567 2.624 -11.108 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.056 1.588 -12.469 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.031 1.424 -11.752 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.376 1.730 -13.379 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.546 2.864 -12.663 1.00 0.00 H new ATOM 698 N LYS A 45 2.754 6.846 -13.975 1.00 0.00 N ATOM 699 CA LYS A 45 2.387 7.749 -15.066 1.00 0.00 C ATOM 700 C LYS A 45 2.203 6.994 -16.389 1.00 0.00 C ATOM 701 O LYS A 45 1.815 7.586 -17.395 1.00 0.00 O ATOM 702 CB LYS A 45 3.464 8.820 -15.256 1.00 0.00 C ATOM 703 CG LYS A 45 3.146 10.029 -14.375 1.00 0.00 C ATOM 704 CD LYS A 45 4.029 11.208 -14.784 1.00 0.00 C ATOM 705 CE LYS A 45 3.977 12.285 -13.699 1.00 0.00 C ATOM 706 NZ LYS A 45 4.909 13.393 -14.053 1.00 0.00 N ATOM 0 H LYS A 45 3.754 6.802 -13.777 1.00 0.00 H new ATOM 0 HA LYS A 45 1.440 8.214 -14.793 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.443 8.416 -14.997 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.510 9.122 -16.302 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.094 10.298 -14.474 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.314 9.782 -13.327 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.056 10.873 -14.930 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.689 11.618 -15.735 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.961 12.668 -13.600 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.252 11.858 -12.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.874 14.125 -13.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.878 13.022 -14.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.627 13.806 -14.965 1.00 0.00 H new ATOM 720 N ARG A 46 2.483 5.686 -16.388 1.00 0.00 N ATOM 721 CA ARG A 46 2.338 4.887 -17.605 1.00 0.00 C ATOM 722 C ARG A 46 0.941 4.266 -17.704 1.00 0.00 C ATOM 723 O ARG A 46 0.756 3.244 -18.366 1.00 0.00 O ATOM 724 CB ARG A 46 3.381 3.767 -17.629 1.00 0.00 C ATOM 725 CG ARG A 46 3.818 3.503 -19.073 1.00 0.00 C ATOM 726 CD ARG A 46 5.063 2.614 -19.076 1.00 0.00 C ATOM 727 NE ARG A 46 5.933 2.948 -20.206 1.00 0.00 N ATOM 728 CZ ARG A 46 7.189 2.487 -20.299 1.00 0.00 C ATOM 729 NH1 ARG A 46 7.700 1.710 -19.373 1.00 0.00 N ATOM 730 NH2 ARG A 46 7.917 2.816 -21.331 1.00 0.00 N ATOM 0 H ARG A 46 2.806 5.167 -15.571 1.00 0.00 H new ATOM 0 HA ARG A 46 2.486 5.554 -18.454 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.243 4.046 -17.023 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.965 2.859 -17.193 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.012 3.020 -19.625 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.030 4.445 -19.578 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.608 2.740 -18.141 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.768 1.566 -19.135 1.00 0.00 H new ATOM 0 HE ARG A 46 5.572 3.550 -20.946 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.140 1.446 -18.563 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.658 1.370 -19.464 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.530 3.418 -22.057 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.873 2.471 -21.411 1.00 0.00 H new ATOM 744 N GLY A 47 -0.040 4.882 -17.044 1.00 0.00 N ATOM 745 CA GLY A 47 -1.404 4.364 -17.076 1.00 0.00 C ATOM 746 C GLY A 47 -1.461 2.963 -16.478 1.00 0.00 C ATOM 747 O GLY A 47 -2.135 2.075 -17.000 1.00 0.00 O ATOM 0 H GLY A 47 0.083 5.729 -16.488 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.064 5.029 -16.520 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.766 4.341 -18.104 1.00 0.00 H new ATOM 751 N LYS A 48 -0.741 2.777 -15.376 1.00 0.00 N ATOM 752 CA LYS A 48 -0.712 1.479 -14.711 1.00 0.00 C ATOM 753 C LYS A 48 -0.528 1.652 -13.208 1.00 0.00 C ATOM 754 O LYS A 48 -0.459 2.771 -12.698 1.00 0.00 O ATOM 755 CB LYS A 48 0.433 0.622 -15.256 1.00 0.00 C ATOM 756 CG LYS A 48 0.177 0.304 -16.732 1.00 0.00 C ATOM 757 CD LYS A 48 1.279 -0.622 -17.252 1.00 0.00 C ATOM 758 CE LYS A 48 1.396 -0.474 -18.771 1.00 0.00 C ATOM 759 NZ LYS A 48 2.598 -1.212 -19.251 1.00 0.00 N ATOM 0 H LYS A 48 -0.176 3.499 -14.929 1.00 0.00 H new ATOM 0 HA LYS A 48 -1.663 0.983 -14.906 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.380 1.150 -15.146 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.514 -0.302 -14.683 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.797 -0.171 -16.849 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.155 1.225 -17.315 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.229 -0.376 -16.778 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.052 -1.656 -16.993 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.500 -0.863 -19.255 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.472 0.580 -19.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.678 -1.112 -20.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.449 -0.821 -18.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.507 -2.219 -19.007 1.00 0.00 H new ATOM 773 N GLU A 49 -0.451 0.527 -12.506 1.00 0.00 N ATOM 774 CA GLU A 49 -0.276 0.552 -11.057 1.00 0.00 C ATOM 775 C GLU A 49 0.840 -0.399 -10.644 1.00 0.00 C ATOM 776 O GLU A 49 1.375 -1.149 -11.460 1.00 0.00 O ATOM 777 CB GLU A 49 -1.568 0.130 -10.354 1.00 0.00 C ATOM 778 CG GLU A 49 -2.651 1.189 -10.585 1.00 0.00 C ATOM 779 CD GLU A 49 -4.004 0.507 -10.771 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.433 -0.173 -9.854 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.590 0.677 -11.827 1.00 0.00 O ATOM 0 H GLU A 49 -0.506 -0.407 -12.912 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.019 1.570 -10.766 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.902 -0.835 -10.735 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.389 0.006 -9.286 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.691 1.873 -9.738 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.409 1.785 -11.465 1.00 0.00 H new ATOM 788 N ALA A 50 1.181 -0.360 -9.362 1.00 0.00 N ATOM 789 CA ALA A 50 2.231 -1.222 -8.833 1.00 0.00 C ATOM 790 C ALA A 50 1.766 -1.863 -7.532 1.00 0.00 C ATOM 791 O ALA A 50 0.999 -1.271 -6.779 1.00 0.00 O ATOM 792 CB ALA A 50 3.503 -0.412 -8.575 1.00 0.00 C ATOM 0 H ALA A 50 0.749 0.255 -8.673 1.00 0.00 H new ATOM 0 HA ALA A 50 2.447 -1.999 -9.566 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.279 -1.068 -8.180 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.846 0.034 -9.509 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.292 0.376 -7.852 1.00 0.00 H new ATOM 798 N CYS A 51 2.228 -3.082 -7.276 1.00 0.00 N ATOM 799 CA CYS A 51 1.833 -3.783 -6.057 1.00 0.00 C ATOM 800 C CYS A 51 2.965 -3.776 -5.034 1.00 0.00 C ATOM 801 O CYS A 51 4.145 -3.764 -5.385 1.00 0.00 O ATOM 802 CB CYS A 51 1.443 -5.226 -6.372 1.00 0.00 C ATOM 803 SG CYS A 51 -0.255 -5.265 -7.004 1.00 0.00 S ATOM 0 H CYS A 51 2.865 -3.599 -7.883 1.00 0.00 H new ATOM 0 HA CYS A 51 0.974 -3.261 -5.637 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.127 -5.647 -7.109 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.523 -5.840 -5.475 1.00 0.00 H new ATOM 808 N ALA A 52 2.580 -3.780 -3.762 1.00 0.00 N ATOM 809 CA ALA A 52 3.549 -3.772 -2.668 1.00 0.00 C ATOM 810 C ALA A 52 2.891 -4.267 -1.383 1.00 0.00 C ATOM 811 O ALA A 52 1.712 -4.621 -1.374 1.00 0.00 O ATOM 812 CB ALA A 52 4.092 -2.359 -2.441 1.00 0.00 C ATOM 0 H ALA A 52 1.605 -3.789 -3.462 1.00 0.00 H new ATOM 0 HA ALA A 52 4.373 -4.433 -2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.812 -2.373 -1.623 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.582 -2.007 -3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.270 -1.689 -2.189 1.00 0.00 H new ATOM 818 N LEU A 53 3.663 -4.299 -0.300 1.00 0.00 N ATOM 819 CA LEU A 53 3.133 -4.764 0.982 1.00 0.00 C ATOM 820 C LEU A 53 2.406 -3.632 1.708 1.00 0.00 C ATOM 821 O LEU A 53 1.181 -3.582 1.726 1.00 0.00 O ATOM 822 CB LEU A 53 4.261 -5.297 1.878 1.00 0.00 C ATOM 823 CG LEU A 53 4.721 -6.740 1.601 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.507 -7.670 1.505 1.00 0.00 C ATOM 825 CD2 LEU A 53 5.519 -6.789 0.289 1.00 0.00 C ATOM 0 H LEU A 53 4.642 -4.014 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 53 2.429 -5.570 0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.122 -4.637 1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.934 -5.234 2.916 1.00 0.00 H new ATOM 0 HG LEU A 53 5.357 -7.072 2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.843 -8.688 1.309 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.954 -7.645 2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.859 -7.339 0.694 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.842 -7.812 0.098 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.889 -6.448 -0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 53 6.392 -6.142 0.370 1.00 0.00 H new ATOM 837 N ASP A 54 3.184 -2.727 2.302 1.00 0.00 N ATOM 838 CA ASP A 54 2.628 -1.581 3.036 1.00 0.00 C ATOM 839 C ASP A 54 3.747 -0.787 3.716 1.00 0.00 C ATOM 840 O ASP A 54 4.051 0.339 3.324 1.00 0.00 O ATOM 841 CB ASP A 54 1.615 -2.035 4.102 1.00 0.00 C ATOM 842 CG ASP A 54 0.999 -0.818 4.792 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.816 0.187 4.126 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.722 -0.912 5.977 1.00 0.00 O ATOM 0 H ASP A 54 4.203 -2.762 2.291 1.00 0.00 H new ATOM 0 HA ASP A 54 2.115 -0.949 2.311 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.832 -2.635 3.639 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.109 -2.669 4.838 1.00 0.00 H new ATOM 849 N THR A 55 4.346 -1.380 4.747 1.00 0.00 N ATOM 850 CA THR A 55 5.416 -0.704 5.479 1.00 0.00 C ATOM 851 C THR A 55 6.766 -1.354 5.191 1.00 0.00 C ATOM 852 O THR A 55 7.539 -1.666 6.099 1.00 0.00 O ATOM 853 CB THR A 55 5.138 -0.744 6.981 1.00 0.00 C ATOM 854 OG1 THR A 55 5.198 -2.089 7.437 1.00 0.00 O ATOM 855 CG2 THR A 55 3.747 -0.172 7.250 1.00 0.00 C ATOM 0 H THR A 55 4.114 -2.312 5.091 1.00 0.00 H new ATOM 0 HA THR A 55 5.449 0.333 5.146 1.00 0.00 H new ATOM 0 HB THR A 55 5.884 -0.151 7.510 1.00 0.00 H new ATOM 0 HG1 THR A 55 5.022 -2.116 8.401 1.00 0.00 H new ATOM 0 HG21 THR A 55 3.544 -0.198 8.321 1.00 0.00 H new ATOM 0 HG22 THR A 55 3.703 0.858 6.897 1.00 0.00 H new ATOM 0 HG23 THR A 55 3.001 -0.768 6.724 1.00 0.00 H new ATOM 863 N VAL A 56 7.034 -1.547 3.910 1.00 0.00 N ATOM 864 CA VAL A 56 8.293 -2.159 3.480 1.00 0.00 C ATOM 865 C VAL A 56 9.486 -1.312 3.925 1.00 0.00 C ATOM 866 O VAL A 56 10.518 -1.832 4.347 1.00 0.00 O ATOM 867 CB VAL A 56 8.327 -2.290 1.952 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.192 -3.203 1.489 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.155 -0.907 1.309 1.00 0.00 C ATOM 0 H VAL A 56 6.404 -1.292 3.149 1.00 0.00 H new ATOM 0 HA VAL A 56 8.357 -3.146 3.938 1.00 0.00 H new ATOM 0 HB VAL A 56 9.285 -2.715 1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.218 -3.294 0.403 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.311 -4.189 1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.236 -2.778 1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.180 -1.005 0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.199 -0.481 1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.964 -0.252 1.633 1.00 0.00 H new ATOM 879 N GLY A 57 9.328 0.000 3.800 1.00 0.00 N ATOM 880 CA GLY A 57 10.385 0.939 4.162 1.00 0.00 C ATOM 881 C GLY A 57 10.463 2.039 3.114 1.00 0.00 C ATOM 882 O GLY A 57 10.322 3.223 3.422 1.00 0.00 O ATOM 0 H GLY A 57 8.477 0.440 3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.184 1.370 5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.341 0.419 4.232 1.00 0.00 H new ATOM 886 N TRP A 58 10.663 1.629 1.864 1.00 0.00 N ATOM 887 CA TRP A 58 10.726 2.587 0.765 1.00 0.00 C ATOM 888 C TRP A 58 9.338 3.190 0.495 1.00 0.00 C ATOM 889 O TRP A 58 9.210 4.187 -0.210 1.00 0.00 O ATOM 890 CB TRP A 58 11.269 1.914 -0.506 1.00 0.00 C ATOM 891 CG TRP A 58 10.332 0.846 -0.983 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.481 -0.483 -0.772 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.115 1.001 -1.761 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.423 -1.149 -1.369 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.557 -0.275 -1.993 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.448 2.120 -2.280 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.376 -0.434 -2.719 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.261 1.967 -3.013 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.728 0.691 -3.233 1.00 0.00 C ATOM 0 H TRP A 58 10.783 0.654 1.590 1.00 0.00 H new ATOM 0 HA TRP A 58 11.405 3.391 1.050 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.406 2.660 -1.288 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.249 1.481 -0.304 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.291 -0.947 -0.228 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.299 -2.161 -1.350 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.851 3.108 -2.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.966 -1.420 -2.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.757 2.836 -3.409 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.816 0.577 -3.800 1.00 0.00 H new ATOM 910 N VAL A 59 8.299 2.586 1.080 1.00 0.00 N ATOM 911 CA VAL A 59 6.947 3.094 0.906 1.00 0.00 C ATOM 912 C VAL A 59 6.771 4.346 1.764 1.00 0.00 C ATOM 913 O VAL A 59 6.084 5.284 1.379 1.00 0.00 O ATOM 914 CB VAL A 59 5.921 2.020 1.318 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.505 2.611 1.378 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.948 0.875 0.299 1.00 0.00 C ATOM 0 H VAL A 59 8.372 1.757 1.669 1.00 0.00 H new ATOM 0 HA VAL A 59 6.783 3.344 -0.142 1.00 0.00 H new ATOM 0 HB VAL A 59 6.186 1.649 2.308 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.799 1.834 1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.479 3.419 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.231 2.999 0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.223 0.114 0.588 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.695 1.261 -0.689 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.945 0.435 0.272 1.00 0.00 H new ATOM 926 N GLN A 60 7.395 4.334 2.938 1.00 0.00 N ATOM 927 CA GLN A 60 7.296 5.471 3.859 1.00 0.00 C ATOM 928 C GLN A 60 7.765 6.755 3.182 1.00 0.00 C ATOM 929 O GLN A 60 7.105 7.790 3.269 1.00 0.00 O ATOM 930 CB GLN A 60 8.131 5.247 5.137 1.00 0.00 C ATOM 931 CG GLN A 60 8.011 3.797 5.653 1.00 0.00 C ATOM 932 CD GLN A 60 6.547 3.354 5.699 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.104 2.546 4.777 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 5.796 3.749 6.590 1.00 0.00 N flip ATOM 0 H GLN A 60 7.969 3.561 3.275 1.00 0.00 H new ATOM 0 HA GLN A 60 6.246 5.561 4.138 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.177 5.475 4.932 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.800 5.938 5.913 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.578 3.128 5.005 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.449 3.723 6.648 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.147 4.381 7.310 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.823 3.444 6.609 1.00 0.00 H new ATOM 943 N ARG A 61 8.906 6.685 2.501 1.00 0.00 N ATOM 944 CA ARG A 61 9.422 7.868 1.817 1.00 0.00 C ATOM 945 C ARG A 61 8.535 8.216 0.619 1.00 0.00 C ATOM 946 O ARG A 61 8.427 9.380 0.232 1.00 0.00 O ATOM 947 CB ARG A 61 10.878 7.667 1.371 1.00 0.00 C ATOM 948 CG ARG A 61 10.975 6.510 0.383 1.00 0.00 C ATOM 949 CD ARG A 61 12.447 6.178 0.129 1.00 0.00 C ATOM 950 NE ARG A 61 12.946 5.240 1.137 1.00 0.00 N ATOM 951 CZ ARG A 61 14.204 4.775 1.117 1.00 0.00 C ATOM 952 NH1 ARG A 61 15.052 5.146 0.187 1.00 0.00 N ATOM 953 NH2 ARG A 61 14.592 3.938 2.040 1.00 0.00 N ATOM 0 H ARG A 61 9.478 5.846 2.408 1.00 0.00 H new ATOM 0 HA ARG A 61 9.404 8.699 2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.253 8.580 0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.507 7.467 2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.457 5.636 0.778 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.484 6.775 -0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.562 5.746 -0.865 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.040 7.092 0.150 1.00 0.00 H new ATOM 0 HE ARG A 61 12.317 4.930 1.878 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.759 5.800 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.004 4.781 0.190 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.941 3.643 2.768 1.00 0.00 H new ATOM 0 HH22 ARG A 61 15.547 3.578 2.034 1.00 0.00 H new ATOM 967 N HIS A 62 7.871 7.202 0.054 1.00 0.00 N ATOM 968 CA HIS A 62 6.968 7.430 -1.074 1.00 0.00 C ATOM 969 C HIS A 62 5.657 8.040 -0.587 1.00 0.00 C ATOM 970 O HIS A 62 5.126 8.974 -1.183 1.00 0.00 O ATOM 971 CB HIS A 62 6.643 6.119 -1.796 1.00 0.00 C ATOM 972 CG HIS A 62 7.723 5.781 -2.787 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.031 5.532 -2.413 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.692 5.650 -4.153 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.730 5.270 -3.534 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.960 5.327 -4.622 1.00 0.00 N ATOM 0 H HIS A 62 7.941 6.230 0.355 1.00 0.00 H new ATOM 0 HA HIS A 62 7.472 8.110 -1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.542 5.312 -1.070 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.685 6.207 -2.309 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.399 5.545 -1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.815 5.778 -4.770 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.785 5.042 -3.550 1.00 0.00 H new ATOM 984 N ARG A 63 5.140 7.483 0.502 1.00 0.00 N ATOM 985 CA ARG A 63 3.878 7.954 1.070 1.00 0.00 C ATOM 986 C ARG A 63 4.078 9.226 1.889 1.00 0.00 C ATOM 987 O ARG A 63 3.145 10.005 2.076 1.00 0.00 O ATOM 988 CB ARG A 63 3.234 6.870 1.944 1.00 0.00 C ATOM 989 CG ARG A 63 4.206 6.405 3.032 1.00 0.00 C ATOM 990 CD ARG A 63 3.759 6.937 4.398 1.00 0.00 C ATOM 991 NE ARG A 63 4.917 7.357 5.191 1.00 0.00 N ATOM 992 CZ ARG A 63 4.833 7.581 6.511 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.700 7.431 7.155 1.00 0.00 N ATOM 994 NH2 ARG A 63 5.898 7.956 7.166 1.00 0.00 N ATOM 0 H ARG A 63 5.570 6.709 1.008 1.00 0.00 H new ATOM 0 HA ARG A 63 3.212 8.180 0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.325 7.258 2.403 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.941 6.022 1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.247 5.316 3.053 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.212 6.758 2.807 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.080 7.779 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.206 6.164 4.932 1.00 0.00 H new ATOM 0 HE ARG A 63 5.815 7.483 4.725 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.862 7.139 6.652 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.657 7.606 8.159 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.783 8.076 6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 63 5.845 8.129 8.170 1.00 0.00 H new ATOM 1008 N LYS A 64 5.303 9.450 2.362 1.00 0.00 N ATOM 1009 CA LYS A 64 5.587 10.659 3.131 1.00 0.00 C ATOM 1010 C LYS A 64 5.564 11.878 2.204 1.00 0.00 C ATOM 1011 O LYS A 64 5.279 12.996 2.635 1.00 0.00 O ATOM 1012 CB LYS A 64 6.957 10.565 3.814 1.00 0.00 C ATOM 1013 CG LYS A 64 7.182 11.795 4.699 1.00 0.00 C ATOM 1014 CD LYS A 64 8.009 11.400 5.924 1.00 0.00 C ATOM 1015 CE LYS A 64 7.074 10.980 7.059 1.00 0.00 C ATOM 1016 NZ LYS A 64 6.712 12.175 7.873 1.00 0.00 N ATOM 0 H LYS A 64 6.098 8.825 2.230 1.00 0.00 H new ATOM 0 HA LYS A 64 4.821 10.763 3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.012 9.658 4.416 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.744 10.497 3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.697 12.572 4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.224 12.210 5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.683 10.581 5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.630 12.237 6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.175 10.518 6.651 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.559 10.233 7.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.076 11.890 8.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.574 12.597 8.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 6.232 12.874 7.270 1.00 0.00 H new ATOM 1030 N MET A 65 5.866 11.648 0.925 1.00 0.00 N ATOM 1031 CA MET A 65 5.876 12.729 -0.056 1.00 0.00 C ATOM 1032 C MET A 65 4.579 12.733 -0.863 1.00 0.00 C ATOM 1033 O MET A 65 4.053 13.788 -1.214 1.00 0.00 O ATOM 1034 CB MET A 65 7.059 12.565 -1.012 1.00 0.00 C ATOM 1035 CG MET A 65 8.363 12.852 -0.263 1.00 0.00 C ATOM 1036 SD MET A 65 9.580 13.555 -1.405 1.00 0.00 S ATOM 1037 CE MET A 65 10.004 12.018 -2.259 1.00 0.00 C ATOM 0 H MET A 65 6.105 10.730 0.549 1.00 0.00 H new ATOM 0 HA MET A 65 5.968 13.673 0.481 1.00 0.00 H new ATOM 0 HB2 MET A 65 7.075 11.553 -1.418 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.955 13.246 -1.857 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.177 13.545 0.558 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.751 11.933 0.177 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.755 12.221 -3.023 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.401 11.301 -1.541 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.111 11.605 -2.729 1.00 0.00 H new ATOM 1047 N LEU A 66 4.071 11.537 -1.149 1.00 0.00 N ATOM 1048 CA LEU A 66 2.834 11.403 -1.917 1.00 0.00 C ATOM 1049 C LEU A 66 1.668 11.072 -0.988 1.00 0.00 C ATOM 1050 O LEU A 66 1.837 10.980 0.226 1.00 0.00 O ATOM 1051 CB LEU A 66 2.973 10.302 -2.970 1.00 0.00 C ATOM 1052 CG LEU A 66 3.877 10.651 -4.157 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.318 11.879 -4.878 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.290 10.961 -3.656 1.00 0.00 C ATOM 0 H LEU A 66 4.492 10.653 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 66 2.639 12.352 -2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.363 9.406 -2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.981 10.055 -3.348 1.00 0.00 H new ATOM 0 HG LEU A 66 3.912 9.805 -4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.960 12.129 -5.723 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.312 11.663 -5.238 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.283 12.722 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.930 11.209 -4.503 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.255 11.806 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.692 10.089 -3.140 1.00 0.00 H new ATOM 1066 N ARG A 67 0.478 10.904 -1.563 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.701 10.596 -0.754 1.00 0.00 C ATOM 1068 C ARG A 67 -1.590 9.562 -1.438 1.00 0.00 C ATOM 1069 O ARG A 67 -1.282 9.069 -2.520 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.518 11.864 -0.495 1.00 0.00 C ATOM 1071 CG ARG A 67 -0.710 12.820 0.387 1.00 0.00 C ATOM 1072 CD ARG A 67 -1.436 14.162 0.488 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.245 14.753 1.816 1.00 0.00 N ATOM 1074 CZ ARG A 67 -2.030 15.738 2.278 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -3.012 16.222 1.555 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -1.813 16.223 3.469 1.00 0.00 N ATOM 0 H ARG A 67 0.305 10.974 -2.566 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.348 10.185 0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.769 12.347 -1.439 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.459 11.610 -0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.578 12.391 1.380 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.286 12.964 -0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -1.061 14.843 -0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.500 14.022 0.296 1.00 0.00 H new ATOM 0 HE ARG A 67 -0.491 14.404 2.408 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.191 15.849 0.622 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.597 16.971 1.925 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.052 15.853 4.039 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.404 16.972 3.830 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.699 9.233 -0.774 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.645 8.245 -1.294 1.00 0.00 C ATOM 1092 C HIS A 68 -4.109 8.597 -2.708 1.00 0.00 C ATOM 1093 O HIS A 68 -4.627 9.685 -2.958 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.867 8.139 -0.374 1.00 0.00 C ATOM 1095 CG HIS A 68 -5.550 9.478 -0.247 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -5.126 10.763 -0.495 1.00 0.00 N flip ATOM 1097 CD2 HIS A 68 -6.858 9.595 0.197 1.00 0.00 C flip ATOM 1098 CE1 HIS A 68 -6.152 11.659 -0.210 1.00 0.00 C flip ATOM 1099 NE2 HIS A 68 -7.172 10.903 0.203 1.00 0.00 N flip ATOM 0 H HIS A 68 -2.964 9.636 0.125 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.125 7.288 -1.329 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.566 7.404 -0.772 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.559 7.786 0.610 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.508 8.782 0.486 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.128 12.735 -0.303 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.079 11.272 0.488 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.924 7.651 -3.626 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.335 7.856 -5.013 1.00 0.00 C ATOM 1109 C CYS A 69 -5.852 8.061 -5.090 1.00 0.00 C ATOM 1110 O CYS A 69 -6.575 7.702 -4.159 1.00 0.00 O ATOM 1111 CB CYS A 69 -3.961 6.644 -5.870 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.190 6.310 -5.717 1.00 0.00 S ATOM 0 H CYS A 69 -3.497 6.744 -3.438 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.821 8.741 -5.389 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.534 5.772 -5.553 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.216 6.832 -6.913 1.00 0.00 H new