USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=10 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 Set 1.1: A 30 ASN :FLIP amide:sc= -3.65! F(o=-4.8,f=-3.9!) USER MOD Set 1.2: A 68 HIS : no HE2:sc= -0.267 K(o=-3.9,f=-14!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.283 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -170:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -2.44 K(o=-2.4,f=-6.1!) 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 USER MOD Single : A 60 GLN : amide:sc= -1.53 X(o=-1.5,f=-1.3) USER MOD Single : A 62 HIS : no HD1:sc= -10.1! C(o=-10!,f=-13!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -1.108 -8.987 -6.127 1.00 0.00 N ATOM 177 CA CYS A 12 -0.267 -9.349 -7.266 1.00 0.00 C ATOM 178 C CYS A 12 0.747 -10.416 -6.867 1.00 0.00 C ATOM 179 O CYS A 12 0.792 -10.855 -5.718 1.00 0.00 O ATOM 180 CB CYS A 12 0.496 -8.128 -7.781 1.00 0.00 C ATOM 181 SG CYS A 12 -0.670 -6.823 -8.248 1.00 0.00 S ATOM 0 HA CYS A 12 -0.921 -9.734 -8.049 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.176 -7.762 -7.011 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.107 -8.406 -8.640 1.00 0.00 H new ATOM 186 N PHE A 13 1.571 -10.813 -7.833 1.00 0.00 N ATOM 187 CA PHE A 13 2.602 -11.815 -7.581 1.00 0.00 C ATOM 188 C PHE A 13 3.944 -11.123 -7.381 1.00 0.00 C ATOM 189 O PHE A 13 4.690 -11.429 -6.451 1.00 0.00 O ATOM 190 CB PHE A 13 2.714 -12.784 -8.761 1.00 0.00 C ATOM 191 CG PHE A 13 3.109 -14.151 -8.257 1.00 0.00 C ATOM 192 CD1 PHE A 13 4.428 -14.394 -7.855 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.157 -15.176 -8.193 1.00 0.00 C ATOM 194 CE1 PHE A 13 4.795 -15.662 -7.388 1.00 0.00 C ATOM 195 CE2 PHE A 13 2.524 -16.444 -7.727 1.00 0.00 C ATOM 196 CZ PHE A 13 3.843 -16.686 -7.323 1.00 0.00 C ATOM 0 H PHE A 13 1.546 -10.460 -8.790 1.00 0.00 H new ATOM 0 HA PHE A 13 2.329 -12.375 -6.686 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.762 -12.841 -9.290 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.454 -12.420 -9.474 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.162 -13.604 -7.905 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.140 -14.988 -8.503 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.812 -15.850 -7.078 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.790 -17.235 -7.679 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.126 -17.663 -6.961 1.00 0.00 H new ATOM 206 N SER A 14 4.232 -10.175 -8.268 1.00 0.00 N ATOM 207 CA SER A 14 5.476 -9.422 -8.195 1.00 0.00 C ATOM 208 C SER A 14 5.200 -8.013 -7.683 1.00 0.00 C ATOM 209 O SER A 14 4.527 -7.220 -8.343 1.00 0.00 O ATOM 210 CB SER A 14 6.131 -9.334 -9.571 1.00 0.00 C ATOM 211 OG SER A 14 7.544 -9.303 -9.420 1.00 0.00 O ATOM 0 H SER A 14 3.622 -9.912 -9.042 1.00 0.00 H new ATOM 0 HA SER A 14 6.150 -9.938 -7.511 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.838 -10.189 -10.181 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.790 -8.439 -10.092 1.00 0.00 H new ATOM 0 HG SER A 14 7.966 -9.248 -10.303 1.00 0.00 H new ATOM 217 N PHE A 15 5.714 -7.712 -6.495 1.00 0.00 N ATOM 218 CA PHE A 15 5.500 -6.396 -5.899 1.00 0.00 C ATOM 219 C PHE A 15 6.650 -5.456 -6.248 1.00 0.00 C ATOM 220 O PHE A 15 7.574 -5.824 -6.971 1.00 0.00 O ATOM 221 CB PHE A 15 5.389 -6.516 -4.371 1.00 0.00 C ATOM 222 CG PHE A 15 4.018 -7.042 -3.947 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.176 -7.726 -4.848 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.596 -6.846 -2.625 1.00 0.00 C ATOM 225 CE1 PHE A 15 1.932 -8.203 -4.424 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.348 -7.324 -2.205 1.00 0.00 C ATOM 227 CZ PHE A 15 1.517 -8.003 -3.104 1.00 0.00 C ATOM 0 H PHE A 15 6.275 -8.351 -5.931 1.00 0.00 H new ATOM 0 HA PHE A 15 4.572 -5.989 -6.300 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.166 -7.184 -4.000 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.562 -5.541 -3.915 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.493 -7.882 -5.869 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.235 -6.325 -1.928 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.291 -8.727 -5.117 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.026 -7.168 -1.186 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.556 -8.372 -2.778 1.00 0.00 H new ATOM 237 N ALA A 16 6.577 -4.234 -5.726 1.00 0.00 N ATOM 238 CA ALA A 16 7.614 -3.240 -5.989 1.00 0.00 C ATOM 239 C ALA A 16 8.690 -3.286 -4.903 1.00 0.00 C ATOM 240 O ALA A 16 9.059 -2.263 -4.323 1.00 0.00 O ATOM 241 CB ALA A 16 7.004 -1.837 -6.044 1.00 0.00 C ATOM 0 H ALA A 16 5.819 -3.911 -5.125 1.00 0.00 H new ATOM 0 HA ALA A 16 8.070 -3.472 -6.951 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.789 -1.107 -6.241 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.261 -1.794 -6.840 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.528 -1.610 -5.090 1.00 0.00 H new ATOM 247 N GLU A 17 9.193 -4.487 -4.637 1.00 0.00 N ATOM 248 CA GLU A 17 10.230 -4.661 -3.623 1.00 0.00 C ATOM 249 C GLU A 17 11.531 -3.988 -4.058 1.00 0.00 C ATOM 250 O GLU A 17 12.345 -3.587 -3.225 1.00 0.00 O ATOM 251 CB GLU A 17 10.496 -6.147 -3.376 1.00 0.00 C ATOM 252 CG GLU A 17 10.780 -6.848 -4.706 1.00 0.00 C ATOM 253 CD GLU A 17 11.608 -8.103 -4.454 1.00 0.00 C ATOM 254 OE1 GLU A 17 12.816 -7.980 -4.342 1.00 0.00 O ATOM 255 OE2 GLU A 17 11.020 -9.170 -4.377 1.00 0.00 O ATOM 0 H GLU A 17 8.904 -5.347 -5.103 1.00 0.00 H new ATOM 0 HA GLU A 17 9.875 -4.197 -2.703 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.344 -6.267 -2.702 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.635 -6.605 -2.889 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.843 -7.110 -5.198 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.315 -6.175 -5.377 1.00 0.00 H new ATOM 262 N GLN A 18 11.723 -3.869 -5.372 1.00 0.00 N ATOM 263 CA GLN A 18 12.932 -3.243 -5.906 1.00 0.00 C ATOM 264 C GLN A 18 13.050 -1.802 -5.414 1.00 0.00 C ATOM 265 O GLN A 18 12.281 -1.356 -4.562 1.00 0.00 O ATOM 266 CB GLN A 18 12.905 -3.257 -7.441 1.00 0.00 C ATOM 267 CG GLN A 18 14.275 -3.674 -7.983 1.00 0.00 C ATOM 268 CD GLN A 18 14.102 -4.358 -9.335 1.00 0.00 C ATOM 269 OE1 GLN A 18 14.149 -3.706 -10.379 1.00 0.00 O ATOM 270 NE2 GLN A 18 13.901 -5.646 -9.380 1.00 0.00 N ATOM 0 H GLN A 18 11.064 -4.194 -6.080 1.00 0.00 H new ATOM 0 HA GLN A 18 13.793 -3.812 -5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.139 -3.948 -7.794 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.641 -2.269 -7.818 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.918 -2.800 -8.086 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.765 -4.350 -7.282 1.00 0.00 H new ATOM 0 HE21 GLN A 18 13.862 -6.187 -8.516 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.783 -6.113 -10.279 1.00 0.00 H new ATOM 279 N GLU A 19 14.024 -1.080 -5.960 1.00 0.00 N ATOM 280 CA GLU A 19 14.239 0.311 -5.572 1.00 0.00 C ATOM 281 C GLU A 19 13.510 1.254 -6.529 1.00 0.00 C ATOM 282 O GLU A 19 14.101 2.169 -7.104 1.00 0.00 O ATOM 283 CB GLU A 19 15.736 0.638 -5.574 1.00 0.00 C ATOM 284 CG GLU A 19 16.329 0.302 -6.943 1.00 0.00 C ATOM 285 CD GLU A 19 17.572 1.153 -7.184 1.00 0.00 C ATOM 286 OE1 GLU A 19 17.460 2.365 -7.098 1.00 0.00 O ATOM 287 OE2 GLU A 19 18.616 0.581 -7.449 1.00 0.00 O ATOM 0 H GLU A 19 14.672 -1.430 -6.666 1.00 0.00 H new ATOM 0 HA GLU A 19 13.842 0.449 -4.566 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.889 1.693 -5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 19 16.245 0.069 -4.796 1.00 0.00 H new ATOM 0 HG2 GLU A 19 16.586 -0.756 -6.990 1.00 0.00 H new ATOM 0 HG3 GLU A 19 15.592 0.486 -7.725 1.00 0.00 H new ATOM 294 N ILE A 20 12.211 1.019 -6.693 1.00 0.00 N ATOM 295 CA ILE A 20 11.402 1.851 -7.580 1.00 0.00 C ATOM 296 C ILE A 20 11.398 3.308 -7.075 1.00 0.00 C ATOM 297 O ILE A 20 10.982 3.567 -5.946 1.00 0.00 O ATOM 298 CB ILE A 20 9.962 1.312 -7.640 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.132 2.143 -8.626 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.318 1.370 -6.251 1.00 0.00 C ATOM 301 CD1 ILE A 20 9.173 1.487 -10.007 1.00 0.00 C ATOM 0 H ILE A 20 11.700 0.268 -6.229 1.00 0.00 H new ATOM 0 HA ILE A 20 11.832 1.823 -8.581 1.00 0.00 H new ATOM 0 HB ILE A 20 9.991 0.276 -7.977 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.102 2.218 -8.278 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.524 3.158 -8.682 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.299 0.986 -6.306 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.898 0.763 -5.556 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.298 2.402 -5.902 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.583 2.078 -10.708 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.205 1.435 -10.355 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.760 0.480 -9.944 1.00 0.00 H new ATOM 313 N PRO A 21 11.864 4.279 -7.886 1.00 0.00 N ATOM 314 CA PRO A 21 11.896 5.690 -7.466 1.00 0.00 C ATOM 315 C PRO A 21 10.592 6.425 -7.767 1.00 0.00 C ATOM 316 O PRO A 21 9.707 5.899 -8.443 1.00 0.00 O ATOM 317 CB PRO A 21 13.030 6.248 -8.317 1.00 0.00 C ATOM 318 CG PRO A 21 13.153 5.351 -9.546 1.00 0.00 C ATOM 319 CD PRO A 21 12.385 4.056 -9.252 1.00 0.00 C ATOM 0 HA PRO A 21 12.032 5.804 -6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.821 7.277 -8.610 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.963 6.260 -7.754 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.744 5.848 -10.426 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.200 5.136 -9.760 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.580 3.893 -9.969 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.035 3.182 -9.298 1.00 0.00 H new ATOM 327 N LEU A 22 10.490 7.653 -7.264 1.00 0.00 N ATOM 328 CA LEU A 22 9.295 8.460 -7.494 1.00 0.00 C ATOM 329 C LEU A 22 9.184 8.844 -8.969 1.00 0.00 C ATOM 330 O LEU A 22 8.096 9.115 -9.468 1.00 0.00 O ATOM 331 CB LEU A 22 9.326 9.733 -6.645 1.00 0.00 C ATOM 332 CG LEU A 22 8.882 9.562 -5.188 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.468 8.981 -5.147 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.839 8.617 -4.463 1.00 0.00 C ATOM 0 H LEU A 22 11.210 8.106 -6.702 1.00 0.00 H new ATOM 0 HA LEU A 22 8.430 7.861 -7.208 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.341 10.131 -6.654 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.687 10.480 -7.117 1.00 0.00 H new ATOM 0 HG LEU A 22 8.891 10.534 -4.695 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.154 8.860 -4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.782 9.657 -5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.459 8.011 -5.644 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.519 8.499 -3.428 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.835 7.645 -4.957 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.847 9.032 -4.486 1.00 0.00 H new ATOM 346 N ARG A 23 10.316 8.853 -9.669 1.00 0.00 N ATOM 347 CA ARG A 23 10.309 9.190 -11.089 1.00 0.00 C ATOM 348 C ARG A 23 9.461 8.186 -11.880 1.00 0.00 C ATOM 349 O ARG A 23 9.041 8.464 -13.003 1.00 0.00 O ATOM 350 CB ARG A 23 11.733 9.186 -11.647 1.00 0.00 C ATOM 351 CG ARG A 23 12.351 10.575 -11.480 1.00 0.00 C ATOM 352 CD ARG A 23 13.094 10.646 -10.145 1.00 0.00 C ATOM 353 NE ARG A 23 14.219 9.707 -10.128 1.00 0.00 N ATOM 354 CZ ARG A 23 15.360 9.951 -10.789 1.00 0.00 C ATOM 355 NH1 ARG A 23 15.521 11.049 -11.488 1.00 0.00 N ATOM 356 NH2 ARG A 23 16.328 9.077 -10.737 1.00 0.00 N ATOM 0 H ARG A 23 11.235 8.635 -9.284 1.00 0.00 H new ATOM 0 HA ARG A 23 9.879 10.186 -11.193 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.337 8.443 -11.126 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.721 8.906 -12.700 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.037 10.780 -12.302 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.573 11.338 -11.516 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.458 11.660 -9.979 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.409 10.415 -9.329 1.00 0.00 H new ATOM 0 HE ARG A 23 14.131 8.841 -9.597 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.770 11.737 -11.536 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.397 11.214 -11.983 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.212 8.219 -10.198 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.200 9.252 -11.236 1.00 0.00 H new ATOM 370 N ALA A 24 9.217 7.013 -11.285 1.00 0.00 N ATOM 371 CA ALA A 24 8.425 5.981 -11.950 1.00 0.00 C ATOM 372 C ALA A 24 7.040 5.857 -11.310 1.00 0.00 C ATOM 373 O ALA A 24 6.081 5.436 -11.957 1.00 0.00 O ATOM 374 CB ALA A 24 9.136 4.628 -11.857 1.00 0.00 C ATOM 0 H ALA A 24 9.553 6.760 -10.356 1.00 0.00 H new ATOM 0 HA ALA A 24 8.311 6.270 -12.995 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.536 3.867 -12.356 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.111 4.696 -12.339 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.267 4.357 -10.809 1.00 0.00 H new ATOM 380 N ILE A 25 6.946 6.220 -10.032 1.00 0.00 N ATOM 381 CA ILE A 25 5.676 6.134 -9.313 1.00 0.00 C ATOM 382 C ILE A 25 5.048 7.521 -9.181 1.00 0.00 C ATOM 383 O ILE A 25 5.724 8.539 -9.311 1.00 0.00 O ATOM 384 CB ILE A 25 5.887 5.535 -7.917 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.746 4.266 -8.023 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.533 5.173 -7.307 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.059 3.733 -6.621 1.00 0.00 C ATOM 0 H ILE A 25 7.726 6.573 -9.477 1.00 0.00 H new ATOM 0 HA ILE A 25 5.007 5.487 -9.880 1.00 0.00 H new ATOM 0 HB ILE A 25 6.392 6.266 -7.286 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.220 3.507 -8.602 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.672 4.486 -8.554 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.683 4.747 -6.315 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.918 6.070 -7.228 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.031 4.444 -7.943 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.668 2.833 -6.702 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.603 4.490 -6.057 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.128 3.496 -6.106 1.00 0.00 H new ATOM 399 N LEU A 26 3.742 7.553 -8.944 1.00 0.00 N ATOM 400 CA LEU A 26 3.034 8.827 -8.822 1.00 0.00 C ATOM 401 C LEU A 26 2.271 8.934 -7.505 1.00 0.00 C ATOM 402 O LEU A 26 2.214 10.001 -6.892 1.00 0.00 O ATOM 403 CB LEU A 26 2.048 8.995 -9.972 1.00 0.00 C ATOM 404 CG LEU A 26 2.688 9.275 -11.330 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.617 9.200 -12.414 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.315 10.674 -11.326 1.00 0.00 C ATOM 0 H LEU A 26 3.156 6.725 -8.833 1.00 0.00 H new ATOM 0 HA LEU A 26 3.789 9.613 -8.851 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.445 8.090 -10.050 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.367 9.812 -9.732 1.00 0.00 H new ATOM 0 HG LEU A 26 3.463 8.535 -11.527 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.068 9.399 -13.386 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.172 8.205 -12.418 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.844 9.942 -12.214 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.771 10.871 -12.296 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.543 11.418 -11.130 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.077 10.729 -10.549 1.00 0.00 H new ATOM 418 N CYS A 27 1.660 7.833 -7.090 1.00 0.00 N ATOM 419 CA CYS A 27 0.873 7.833 -5.856 1.00 0.00 C ATOM 420 C CYS A 27 0.778 6.409 -5.291 1.00 0.00 C ATOM 421 O CYS A 27 0.927 5.430 -6.018 1.00 0.00 O ATOM 422 CB CYS A 27 -0.537 8.390 -6.173 1.00 0.00 C ATOM 423 SG CYS A 27 -1.694 8.152 -4.804 1.00 0.00 S ATOM 0 H CYS A 27 1.690 6.938 -7.579 1.00 0.00 H new ATOM 0 HA CYS A 27 1.353 8.461 -5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.462 9.453 -6.402 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.927 7.899 -7.065 1.00 0.00 H new ATOM 428 N TYR A 28 0.508 6.307 -3.983 1.00 0.00 N ATOM 429 CA TYR A 28 0.374 4.998 -3.352 1.00 0.00 C ATOM 430 C TYR A 28 -0.955 4.886 -2.598 1.00 0.00 C ATOM 431 O TYR A 28 -1.552 5.887 -2.201 1.00 0.00 O ATOM 432 CB TYR A 28 1.590 4.691 -2.439 1.00 0.00 C ATOM 433 CG TYR A 28 1.322 4.956 -0.964 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.776 6.177 -0.551 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.629 3.969 -0.019 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.536 6.411 0.810 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.390 4.201 1.342 1.00 0.00 C ATOM 438 CZ TYR A 28 0.844 5.422 1.756 1.00 0.00 C ATOM 439 OH TYR A 28 0.607 5.654 3.096 1.00 0.00 O ATOM 0 H TYR A 28 0.381 7.101 -3.356 1.00 0.00 H new ATOM 0 HA TYR A 28 0.364 4.241 -4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.876 3.647 -2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.438 5.296 -2.761 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.540 6.938 -1.280 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.051 3.028 -0.340 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.114 7.352 1.130 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.627 3.439 2.070 1.00 0.00 H new ATOM 0 HH TYR A 28 0.875 4.868 3.616 1.00 0.00 H new ATOM 449 N ARG A 29 -1.400 3.649 -2.410 1.00 0.00 N ATOM 450 CA ARG A 29 -2.654 3.398 -1.702 1.00 0.00 C ATOM 451 C ARG A 29 -2.712 1.954 -1.211 1.00 0.00 C ATOM 452 O ARG A 29 -2.361 1.022 -1.935 1.00 0.00 O ATOM 453 CB ARG A 29 -3.857 3.666 -2.615 1.00 0.00 C ATOM 454 CG ARG A 29 -3.666 2.953 -3.963 1.00 0.00 C ATOM 455 CD ARG A 29 -4.872 2.055 -4.254 1.00 0.00 C ATOM 456 NE ARG A 29 -5.890 2.788 -5.012 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.969 2.183 -5.527 1.00 0.00 C ATOM 458 NH1 ARG A 29 -7.165 0.895 -5.375 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.843 2.888 -6.193 1.00 0.00 N ATOM 0 H ARG A 29 -0.918 2.810 -2.734 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.694 4.074 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.772 3.316 -2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.970 4.738 -2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.548 3.688 -4.759 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.754 2.356 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.552 1.179 -4.818 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.298 1.694 -3.318 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.773 3.792 -5.152 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.489 0.334 -4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.993 0.454 -5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.701 3.890 -6.318 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.668 2.436 -6.589 1.00 0.00 H new ATOM 473 N ASN A 30 -3.165 1.779 0.028 1.00 0.00 N ATOM 474 CA ASN A 30 -3.273 0.442 0.609 1.00 0.00 C ATOM 475 C ASN A 30 -4.454 -0.304 -0.004 1.00 0.00 C ATOM 476 O ASN A 30 -5.461 0.300 -0.375 1.00 0.00 O ATOM 477 CB ASN A 30 -3.466 0.527 2.124 1.00 0.00 C ATOM 478 CG ASN A 30 -4.648 1.439 2.437 1.00 0.00 C ATOM 479 OD1 ASN A 30 -4.488 2.431 3.269 1.00 0.00 O flip ATOM 480 ND2 ASN A 30 -5.745 1.246 1.913 1.00 0.00 N flip ATOM 0 H ASN A 30 -3.460 2.537 0.644 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.349 -0.096 0.395 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.641 -0.467 2.535 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.562 0.912 2.595 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.870 0.470 1.262 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.529 1.862 2.129 1.00 0.00 H new ATOM 487 N THR A 31 -4.322 -1.623 -0.107 1.00 0.00 N ATOM 488 CA THR A 31 -5.390 -2.437 -0.683 1.00 0.00 C ATOM 489 C THR A 31 -6.122 -3.217 0.408 1.00 0.00 C ATOM 490 O THR A 31 -5.774 -3.147 1.586 1.00 0.00 O ATOM 491 CB THR A 31 -4.827 -3.416 -1.721 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.886 -4.193 -2.260 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.792 -4.344 -1.074 1.00 0.00 C ATOM 0 H THR A 31 -3.500 -2.146 0.195 1.00 0.00 H new ATOM 0 HA THR A 31 -6.094 -1.764 -1.174 1.00 0.00 H new ATOM 0 HB THR A 31 -4.343 -2.848 -2.515 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.528 -4.818 -2.925 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.402 -5.033 -1.823 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.974 -3.749 -0.667 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.263 -4.911 -0.271 1.00 0.00 H new ATOM 501 N SER A 32 -7.144 -3.962 -0.007 1.00 0.00 N ATOM 502 CA SER A 32 -7.939 -4.762 0.924 1.00 0.00 C ATOM 503 C SER A 32 -7.054 -5.747 1.684 1.00 0.00 C ATOM 504 O SER A 32 -5.833 -5.750 1.534 1.00 0.00 O ATOM 505 CB SER A 32 -9.002 -5.549 0.158 1.00 0.00 C ATOM 506 OG SER A 32 -10.169 -4.749 0.015 1.00 0.00 O ATOM 0 H SER A 32 -7.442 -4.029 -0.980 1.00 0.00 H new ATOM 0 HA SER A 32 -8.413 -4.083 1.633 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.622 -5.836 -0.822 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.242 -6.470 0.689 1.00 0.00 H new ATOM 0 HG SER A 32 -10.851 -5.251 -0.477 1.00 0.00 H new ATOM 512 N SER A 33 -7.690 -6.592 2.493 1.00 0.00 N ATOM 513 CA SER A 33 -6.956 -7.592 3.265 1.00 0.00 C ATOM 514 C SER A 33 -6.825 -8.905 2.483 1.00 0.00 C ATOM 515 O SER A 33 -6.502 -9.946 3.055 1.00 0.00 O ATOM 516 CB SER A 33 -7.669 -7.873 4.587 1.00 0.00 C ATOM 517 OG SER A 33 -7.645 -6.701 5.392 1.00 0.00 O ATOM 0 H SER A 33 -8.701 -6.605 2.630 1.00 0.00 H new ATOM 0 HA SER A 33 -5.961 -7.192 3.460 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.698 -8.179 4.400 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.181 -8.696 5.109 1.00 0.00 H new ATOM 0 HG SER A 33 -8.103 -6.877 6.240 1.00 0.00 H new ATOM 523 N ILE A 34 -7.070 -8.851 1.166 1.00 0.00 N ATOM 524 CA ILE A 34 -6.966 -10.043 0.323 1.00 0.00 C ATOM 525 C ILE A 34 -5.551 -10.624 0.418 1.00 0.00 C ATOM 526 O ILE A 34 -5.360 -11.840 0.413 1.00 0.00 O ATOM 527 CB ILE A 34 -7.333 -9.687 -1.142 1.00 0.00 C ATOM 528 CG1 ILE A 34 -6.982 -10.834 -2.110 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.612 -8.406 -1.591 1.00 0.00 C ATOM 530 CD1 ILE A 34 -8.135 -11.833 -2.143 1.00 0.00 C ATOM 0 H ILE A 34 -7.339 -8.002 0.669 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.668 -10.801 0.672 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.411 -9.525 -1.170 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.798 -10.439 -3.109 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.065 -11.329 -1.789 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.885 -8.177 -2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.905 -7.578 -0.945 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.534 -8.553 -1.526 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.892 -12.647 -2.826 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.297 -12.235 -1.143 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.041 -11.332 -2.483 1.00 0.00 H new ATOM 542 N CYS A 35 -4.572 -9.739 0.515 1.00 0.00 N ATOM 543 CA CYS A 35 -3.181 -10.162 0.623 1.00 0.00 C ATOM 544 C CYS A 35 -2.968 -10.969 1.900 1.00 0.00 C ATOM 545 O CYS A 35 -2.146 -11.884 1.946 1.00 0.00 O ATOM 546 CB CYS A 35 -2.266 -8.938 0.639 1.00 0.00 C ATOM 547 SG CYS A 35 -1.915 -8.338 -1.043 1.00 0.00 S ATOM 0 H CYS A 35 -4.711 -8.729 0.521 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.941 -10.787 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.733 -8.142 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.330 -9.190 1.138 1.00 0.00 H new ATOM 0 HG CYS A 35 -0.978 -7.439 -0.996 1.00 0.00 H new ATOM 552 N SER A 36 -3.723 -10.616 2.939 1.00 0.00 N ATOM 553 CA SER A 36 -3.619 -11.310 4.222 1.00 0.00 C ATOM 554 C SER A 36 -2.217 -11.157 4.802 1.00 0.00 C ATOM 555 O SER A 36 -1.721 -12.039 5.503 1.00 0.00 O ATOM 556 CB SER A 36 -3.933 -12.799 4.058 1.00 0.00 C ATOM 557 OG SER A 36 -5.331 -13.004 4.214 1.00 0.00 O ATOM 0 H SER A 36 -4.408 -9.860 2.919 1.00 0.00 H new ATOM 0 HA SER A 36 -4.343 -10.862 4.902 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.610 -13.144 3.076 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.384 -13.382 4.797 1.00 0.00 H new ATOM 0 HG SER A 36 -5.536 -13.956 4.108 1.00 0.00 H new ATOM 563 N ASN A 37 -1.585 -10.025 4.503 1.00 0.00 N ATOM 564 CA ASN A 37 -0.236 -9.756 4.999 1.00 0.00 C ATOM 565 C ASN A 37 0.253 -8.403 4.483 1.00 0.00 C ATOM 566 O ASN A 37 1.234 -8.316 3.743 1.00 0.00 O ATOM 567 CB ASN A 37 0.738 -10.855 4.554 1.00 0.00 C ATOM 568 CG ASN A 37 0.621 -11.066 3.046 1.00 0.00 C ATOM 569 OD1 ASN A 37 0.327 -10.130 2.303 1.00 0.00 O ATOM 570 ND2 ASN A 37 0.834 -12.253 2.549 1.00 0.00 N ATOM 0 H ASN A 37 -1.980 -9.284 3.924 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.272 -9.739 6.088 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.759 -10.576 4.814 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.518 -11.784 5.079 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.757 -12.406 1.544 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.078 -13.028 3.166 1.00 0.00 H new ATOM 577 N GLU A 38 -0.451 -7.346 4.881 1.00 0.00 N ATOM 578 CA GLU A 38 -0.091 -5.994 4.455 1.00 0.00 C ATOM 579 C GLU A 38 -0.169 -5.874 2.936 1.00 0.00 C ATOM 580 O GLU A 38 0.767 -6.234 2.221 1.00 0.00 O ATOM 581 CB GLU A 38 1.327 -5.644 4.912 1.00 0.00 C ATOM 582 CG GLU A 38 1.279 -5.055 6.323 1.00 0.00 C ATOM 583 CD GLU A 38 1.058 -6.174 7.335 1.00 0.00 C ATOM 584 OE1 GLU A 38 2.029 -6.815 7.701 1.00 0.00 O ATOM 585 OE2 GLU A 38 -0.079 -6.374 7.729 1.00 0.00 O ATOM 0 H GLU A 38 -1.266 -7.397 5.492 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.798 -5.301 4.911 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.955 -6.535 4.900 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.776 -4.929 4.223 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.210 -4.531 6.542 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.476 -4.321 6.395 1.00 0.00 H new ATOM 592 N GLY A 39 -1.298 -5.365 2.451 1.00 0.00 N ATOM 593 CA GLY A 39 -1.495 -5.201 1.014 1.00 0.00 C ATOM 594 C GLY A 39 -1.408 -3.730 0.618 1.00 0.00 C ATOM 595 O GLY A 39 -2.200 -2.903 1.069 1.00 0.00 O ATOM 0 H GLY A 39 -2.084 -5.061 3.026 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.742 -5.773 0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.467 -5.602 0.728 1.00 0.00 H new ATOM 599 N LEU A 40 -0.435 -3.414 -0.232 1.00 0.00 N ATOM 600 CA LEU A 40 -0.248 -2.038 -0.686 1.00 0.00 C ATOM 601 C LEU A 40 -0.226 -1.971 -2.211 1.00 0.00 C ATOM 602 O LEU A 40 0.081 -2.952 -2.887 1.00 0.00 O ATOM 603 CB LEU A 40 1.064 -1.478 -0.139 1.00 0.00 C ATOM 604 CG LEU A 40 1.433 -0.073 -0.612 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.386 0.919 -0.116 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.793 0.310 -0.034 1.00 0.00 C ATOM 0 H LEU A 40 0.230 -4.084 -0.618 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.083 -1.443 -0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.009 -1.472 0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.871 -2.158 -0.414 1.00 0.00 H new ATOM 0 HG LEU A 40 1.473 -0.053 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.647 1.922 -0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.591 0.646 -0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.353 0.899 0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.061 1.312 -0.368 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.744 0.292 1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.546 -0.400 -0.375 1.00 0.00 H new ATOM 618 N ILE A 41 -0.558 -0.796 -2.740 1.00 0.00 N ATOM 619 CA ILE A 41 -0.576 -0.595 -4.185 1.00 0.00 C ATOM 620 C ILE A 41 -0.081 0.813 -4.523 1.00 0.00 C ATOM 621 O ILE A 41 -0.086 1.708 -3.677 1.00 0.00 O ATOM 622 CB ILE A 41 -2.000 -0.794 -4.732 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.441 -2.239 -4.465 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.034 -0.524 -6.243 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.891 -2.432 -4.920 1.00 0.00 C ATOM 0 H ILE A 41 -0.816 0.026 -2.194 1.00 0.00 H new ATOM 0 HA ILE A 41 0.085 -1.327 -4.649 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.674 -0.097 -4.234 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.788 -2.932 -4.996 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.350 -2.466 -3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.048 -0.669 -6.616 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.719 0.501 -6.437 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.359 -1.213 -6.751 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.199 -3.460 -4.728 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.539 -1.750 -4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.968 -2.223 -5.987 1.00 0.00 H new ATOM 637 N PHE A 42 0.344 0.996 -5.772 1.00 0.00 N ATOM 638 CA PHE A 42 0.839 2.297 -6.212 1.00 0.00 C ATOM 639 C PHE A 42 0.264 2.673 -7.573 1.00 0.00 C ATOM 640 O PHE A 42 -0.489 1.916 -8.185 1.00 0.00 O ATOM 641 CB PHE A 42 2.361 2.289 -6.335 1.00 0.00 C ATOM 642 CG PHE A 42 3.009 2.348 -4.974 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.060 1.205 -4.170 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.595 3.541 -4.530 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.696 1.254 -2.929 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.226 3.592 -3.284 1.00 0.00 C ATOM 647 CZ PHE A 42 4.280 2.448 -2.486 1.00 0.00 C ATOM 0 H PHE A 42 0.356 0.270 -6.488 1.00 0.00 H new ATOM 0 HA PHE A 42 0.526 3.023 -5.462 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.683 1.388 -6.857 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.686 3.139 -6.935 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.607 0.285 -4.509 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.559 4.423 -5.152 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.738 0.371 -2.309 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.671 4.514 -2.940 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.773 2.483 -1.526 1.00 0.00 H new ATOM 657 N LYS A 43 0.652 3.856 -8.039 1.00 0.00 N ATOM 658 CA LYS A 43 0.208 4.358 -9.336 1.00 0.00 C ATOM 659 C LYS A 43 1.409 4.861 -10.121 1.00 0.00 C ATOM 660 O LYS A 43 2.263 5.559 -9.584 1.00 0.00 O ATOM 661 CB LYS A 43 -0.767 5.521 -9.162 1.00 0.00 C ATOM 662 CG LYS A 43 -1.507 5.777 -10.479 1.00 0.00 C ATOM 663 CD LYS A 43 -2.875 5.093 -10.444 1.00 0.00 C ATOM 664 CE LYS A 43 -3.602 5.339 -11.766 1.00 0.00 C ATOM 665 NZ LYS A 43 -4.753 4.400 -11.884 1.00 0.00 N ATOM 0 H LYS A 43 1.275 4.487 -7.536 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.288 3.544 -9.865 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.481 5.294 -8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.228 6.418 -8.857 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.630 6.849 -10.636 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.921 5.397 -11.316 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.754 4.023 -10.277 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.466 5.480 -9.614 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.954 6.370 -11.813 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.917 5.197 -12.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.247 4.568 -12.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.406 3.420 -11.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.411 4.556 -11.093 1.00 0.00 H new ATOM 679 N LEU A 44 1.468 4.508 -11.397 1.00 0.00 N ATOM 680 CA LEU A 44 2.580 4.947 -12.236 1.00 0.00 C ATOM 681 C LEU A 44 2.066 5.817 -13.379 1.00 0.00 C ATOM 682 O LEU A 44 0.863 6.042 -13.514 1.00 0.00 O ATOM 683 CB LEU A 44 3.345 3.751 -12.821 1.00 0.00 C ATOM 684 CG LEU A 44 3.375 2.477 -11.961 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.721 2.823 -10.507 1.00 0.00 C ATOM 686 CD2 LEU A 44 2.008 1.792 -12.016 1.00 0.00 C ATOM 0 H LEU A 44 0.774 3.929 -11.870 1.00 0.00 H new ATOM 0 HA LEU A 44 3.259 5.523 -11.607 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.905 3.502 -13.787 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.373 4.061 -13.010 1.00 0.00 H new ATOM 0 HG LEU A 44 4.138 1.804 -12.352 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.738 1.911 -9.910 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.700 3.300 -10.470 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.970 3.504 -10.107 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.029 0.889 -11.406 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.245 2.470 -11.633 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.774 1.528 -13.047 1.00 0.00 H new ATOM 698 N LYS A 45 2.992 6.309 -14.197 1.00 0.00 N ATOM 699 CA LYS A 45 2.623 7.161 -15.325 1.00 0.00 C ATOM 700 C LYS A 45 2.259 6.328 -16.551 1.00 0.00 C ATOM 701 O LYS A 45 1.539 6.791 -17.435 1.00 0.00 O ATOM 702 CB LYS A 45 3.775 8.101 -15.687 1.00 0.00 C ATOM 703 CG LYS A 45 3.782 9.294 -14.730 1.00 0.00 C ATOM 704 CD LYS A 45 5.057 10.114 -14.944 1.00 0.00 C ATOM 705 CE LYS A 45 4.754 11.596 -14.722 1.00 0.00 C ATOM 706 NZ LYS A 45 6.023 12.375 -14.775 1.00 0.00 N ATOM 0 H LYS A 45 3.993 6.136 -14.103 1.00 0.00 H new ATOM 0 HA LYS A 45 1.754 7.744 -15.022 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.724 7.569 -15.628 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.667 8.447 -16.715 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.904 9.916 -14.902 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.730 8.946 -13.698 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.834 9.784 -14.255 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.438 9.957 -15.953 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.062 11.955 -15.484 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.267 11.738 -13.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.818 13.383 -14.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.668 12.038 -14.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.470 12.248 -15.706 1.00 0.00 H new ATOM 720 N ARG A 46 2.755 5.091 -16.600 1.00 0.00 N ATOM 721 CA ARG A 46 2.463 4.207 -17.729 1.00 0.00 C ATOM 722 C ARG A 46 0.952 4.048 -17.930 1.00 0.00 C ATOM 723 O ARG A 46 0.493 3.709 -19.020 1.00 0.00 O ATOM 724 CB ARG A 46 3.080 2.824 -17.496 1.00 0.00 C ATOM 725 CG ARG A 46 3.537 2.233 -18.832 1.00 0.00 C ATOM 726 CD ARG A 46 5.022 2.530 -19.044 1.00 0.00 C ATOM 727 NE ARG A 46 5.837 1.807 -18.064 1.00 0.00 N ATOM 728 CZ ARG A 46 7.164 1.979 -17.976 1.00 0.00 C ATOM 729 NH1 ARG A 46 7.797 2.810 -18.770 1.00 0.00 N ATOM 730 NH2 ARG A 46 7.839 1.307 -17.084 1.00 0.00 N ATOM 0 H ARG A 46 3.353 4.683 -15.882 1.00 0.00 H new ATOM 0 HA ARG A 46 2.895 4.660 -18.621 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.926 2.903 -16.813 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.351 2.164 -17.025 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.366 1.157 -18.842 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.951 2.657 -19.648 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.316 2.241 -20.053 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.201 3.601 -18.954 1.00 0.00 H new ATOM 0 HE ARG A 46 5.381 1.152 -17.429 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.279 3.340 -19.471 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.807 2.926 -18.686 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.357 0.658 -16.462 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.849 1.431 -17.009 1.00 0.00 H new ATOM 744 N GLY A 47 0.185 4.296 -16.867 1.00 0.00 N ATOM 745 CA GLY A 47 -1.268 4.175 -16.946 1.00 0.00 C ATOM 746 C GLY A 47 -1.734 2.904 -16.248 1.00 0.00 C ATOM 747 O GLY A 47 -2.616 2.197 -16.735 1.00 0.00 O ATOM 0 H GLY A 47 0.541 4.578 -15.954 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.737 5.044 -16.484 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.582 4.160 -17.990 1.00 0.00 H new ATOM 751 N LYS A 48 -1.126 2.621 -15.099 1.00 0.00 N ATOM 752 CA LYS A 48 -1.481 1.427 -14.337 1.00 0.00 C ATOM 753 C LYS A 48 -1.034 1.568 -12.885 1.00 0.00 C ATOM 754 O LYS A 48 -0.563 2.626 -12.466 1.00 0.00 O ATOM 755 CB LYS A 48 -0.819 0.190 -14.953 1.00 0.00 C ATOM 756 CG LYS A 48 0.693 0.408 -15.043 1.00 0.00 C ATOM 757 CD LYS A 48 1.324 -0.719 -15.864 1.00 0.00 C ATOM 758 CE LYS A 48 1.052 -0.482 -17.351 1.00 0.00 C ATOM 759 NZ LYS A 48 1.138 -1.778 -18.083 1.00 0.00 N ATOM 0 H LYS A 48 -0.394 3.194 -14.679 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.564 1.312 -14.368 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.034 -0.690 -14.347 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.229 0.002 -15.945 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.905 1.372 -15.506 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.128 0.432 -14.044 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.398 -0.759 -15.682 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.913 -1.681 -15.557 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.064 -0.041 -17.485 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.775 0.226 -17.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.953 -1.619 -19.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.089 -2.181 -17.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.431 -2.439 -17.702 1.00 0.00 H new ATOM 773 N GLU A 49 -1.189 0.490 -12.118 1.00 0.00 N ATOM 774 CA GLU A 49 -0.797 0.502 -10.712 1.00 0.00 C ATOM 775 C GLU A 49 0.195 -0.618 -10.426 1.00 0.00 C ATOM 776 O GLU A 49 0.346 -1.554 -11.211 1.00 0.00 O ATOM 777 CB GLU A 49 -2.023 0.320 -9.813 1.00 0.00 C ATOM 778 CG GLU A 49 -2.877 1.586 -9.847 1.00 0.00 C ATOM 779 CD GLU A 49 -4.311 1.244 -9.456 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.518 0.857 -8.318 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.181 1.373 -10.301 1.00 0.00 O ATOM 0 H GLU A 49 -1.580 -0.394 -12.443 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.330 1.464 -10.502 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.609 -0.535 -10.149 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.709 0.109 -8.791 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.470 2.330 -9.163 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.856 2.025 -10.844 1.00 0.00 H new ATOM 788 N ALA A 50 0.869 -0.509 -9.286 1.00 0.00 N ATOM 789 CA ALA A 50 1.849 -1.513 -8.887 1.00 0.00 C ATOM 790 C ALA A 50 1.497 -2.058 -7.506 1.00 0.00 C ATOM 791 O ALA A 50 0.967 -1.341 -6.665 1.00 0.00 O ATOM 792 CB ALA A 50 3.248 -0.897 -8.852 1.00 0.00 C ATOM 0 H ALA A 50 0.756 0.260 -8.625 1.00 0.00 H new ATOM 0 HA ALA A 50 1.835 -2.327 -9.612 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.972 -1.655 -8.553 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.505 -0.521 -9.842 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.266 -0.076 -8.136 1.00 0.00 H new ATOM 798 N CYS A 51 1.788 -3.336 -7.285 1.00 0.00 N ATOM 799 CA CYS A 51 1.480 -3.959 -5.998 1.00 0.00 C ATOM 800 C CYS A 51 2.669 -3.885 -5.044 1.00 0.00 C ATOM 801 O CYS A 51 3.827 -3.866 -5.461 1.00 0.00 O ATOM 802 CB CYS A 51 1.088 -5.426 -6.191 1.00 0.00 C ATOM 803 SG CYS A 51 -0.650 -5.528 -6.694 1.00 0.00 S ATOM 0 H CYS A 51 2.229 -3.954 -7.966 1.00 0.00 H new ATOM 0 HA CYS A 51 0.645 -3.408 -5.565 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.724 -5.887 -6.947 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.242 -5.979 -5.265 1.00 0.00 H new ATOM 808 N ALA A 52 2.354 -3.848 -3.751 1.00 0.00 N ATOM 809 CA ALA A 52 3.377 -3.782 -2.710 1.00 0.00 C ATOM 810 C ALA A 52 2.790 -4.254 -1.382 1.00 0.00 C ATOM 811 O ALA A 52 1.620 -4.630 -1.308 1.00 0.00 O ATOM 812 CB ALA A 52 3.898 -2.351 -2.553 1.00 0.00 C ATOM 0 H ALA A 52 1.397 -3.863 -3.399 1.00 0.00 H new ATOM 0 HA ALA A 52 4.206 -4.428 -2.999 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.659 -2.324 -1.773 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.332 -2.017 -3.495 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.074 -1.692 -2.279 1.00 0.00 H new ATOM 818 N LEU A 53 3.610 -4.243 -0.336 1.00 0.00 N ATOM 819 CA LEU A 53 3.148 -4.687 0.978 1.00 0.00 C ATOM 820 C LEU A 53 2.435 -3.553 1.717 1.00 0.00 C ATOM 821 O LEU A 53 1.208 -3.504 1.755 1.00 0.00 O ATOM 822 CB LEU A 53 4.327 -5.199 1.817 1.00 0.00 C ATOM 823 CG LEU A 53 4.570 -6.708 1.745 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.287 -7.450 2.119 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.985 -7.090 0.322 1.00 0.00 C ATOM 0 H LEU A 53 4.583 -3.937 -0.368 1.00 0.00 H new ATOM 0 HA LEU A 53 2.440 -5.502 0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.232 -4.685 1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.158 -4.923 2.858 1.00 0.00 H new ATOM 0 HG LEU A 53 5.363 -6.982 2.441 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.460 -8.525 2.068 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.992 -7.178 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.493 -7.177 1.424 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.158 -8.165 0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.192 -6.816 -0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.900 -6.562 0.056 1.00 0.00 H new ATOM 837 N ASP A 54 3.224 -2.649 2.302 1.00 0.00 N ATOM 838 CA ASP A 54 2.681 -1.506 3.046 1.00 0.00 C ATOM 839 C ASP A 54 3.816 -0.724 3.702 1.00 0.00 C ATOM 840 O ASP A 54 4.026 0.453 3.411 1.00 0.00 O ATOM 841 CB ASP A 54 1.688 -1.959 4.129 1.00 0.00 C ATOM 842 CG ASP A 54 1.088 -0.742 4.833 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.799 0.228 4.153 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.930 -0.800 6.042 1.00 0.00 O ATOM 0 H ASP A 54 4.243 -2.685 2.276 1.00 0.00 H new ATOM 0 HA ASP A 54 2.152 -0.871 2.336 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.895 -2.556 3.679 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.194 -2.596 4.854 1.00 0.00 H new ATOM 849 N THR A 55 4.547 -1.388 4.592 1.00 0.00 N ATOM 850 CA THR A 55 5.659 -0.737 5.280 1.00 0.00 C ATOM 851 C THR A 55 6.971 -1.449 4.962 1.00 0.00 C ATOM 852 O THR A 55 7.699 -1.893 5.853 1.00 0.00 O ATOM 853 CB THR A 55 5.427 -0.734 6.794 1.00 0.00 C ATOM 854 OG1 THR A 55 4.595 -1.831 7.148 1.00 0.00 O ATOM 855 CG2 THR A 55 4.751 0.574 7.202 1.00 0.00 C ATOM 0 H THR A 55 4.394 -2.362 4.852 1.00 0.00 H new ATOM 0 HA THR A 55 5.719 0.294 4.930 1.00 0.00 H new ATOM 0 HB THR A 55 6.383 -0.824 7.309 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.448 -1.831 8.117 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.585 0.577 8.279 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.390 1.414 6.931 1.00 0.00 H new ATOM 0 HG23 THR A 55 3.794 0.665 6.688 1.00 0.00 H new ATOM 863 N VAL A 56 7.257 -1.552 3.672 1.00 0.00 N ATOM 864 CA VAL A 56 8.479 -2.212 3.211 1.00 0.00 C ATOM 865 C VAL A 56 9.718 -1.401 3.591 1.00 0.00 C ATOM 866 O VAL A 56 10.747 -1.948 3.985 1.00 0.00 O ATOM 867 CB VAL A 56 8.454 -2.381 1.684 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.260 -3.244 1.277 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.334 -1.009 1.008 1.00 0.00 C ATOM 0 H VAL A 56 6.664 -1.190 2.925 1.00 0.00 H new ATOM 0 HA VAL A 56 8.525 -3.189 3.693 1.00 0.00 H new ATOM 0 HB VAL A 56 9.379 -2.863 1.369 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.248 -3.360 0.193 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.343 -4.224 1.746 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.337 -2.764 1.601 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.317 -1.137 -0.074 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.413 -0.524 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.187 -0.390 1.287 1.00 0.00 H new ATOM 879 N GLY A 57 9.603 -0.088 3.438 1.00 0.00 N ATOM 880 CA GLY A 57 10.707 0.820 3.732 1.00 0.00 C ATOM 881 C GLY A 57 10.740 1.921 2.681 1.00 0.00 C ATOM 882 O GLY A 57 10.625 3.107 2.993 1.00 0.00 O ATOM 0 H GLY A 57 8.754 0.374 3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.584 1.252 4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.651 0.275 3.736 1.00 0.00 H new ATOM 886 N TRP A 58 10.868 1.507 1.421 1.00 0.00 N ATOM 887 CA TRP A 58 10.878 2.458 0.313 1.00 0.00 C ATOM 888 C TRP A 58 9.480 3.063 0.107 1.00 0.00 C ATOM 889 O TRP A 58 9.320 4.049 -0.609 1.00 0.00 O ATOM 890 CB TRP A 58 11.361 1.776 -0.979 1.00 0.00 C ATOM 891 CG TRP A 58 10.397 0.708 -1.407 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.549 -0.621 -1.194 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.147 0.864 -2.131 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.459 -1.286 -1.735 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.571 -0.411 -2.327 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.464 1.982 -2.629 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.357 -0.568 -2.997 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.245 1.831 -3.306 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.692 0.558 -3.490 1.00 0.00 C ATOM 0 H TRP A 58 10.965 0.530 1.145 1.00 0.00 H new ATOM 0 HA TRP A 58 11.570 3.263 0.560 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.465 2.518 -1.771 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.347 1.340 -0.819 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.381 -1.086 -0.687 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.330 -2.297 -1.700 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.880 2.969 -2.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.934 -1.552 -3.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.731 2.701 -3.687 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.753 0.446 -4.012 1.00 0.00 H new ATOM 910 N VAL A 59 8.473 2.476 0.756 1.00 0.00 N ATOM 911 CA VAL A 59 7.115 2.988 0.648 1.00 0.00 C ATOM 912 C VAL A 59 6.990 4.238 1.518 1.00 0.00 C ATOM 913 O VAL A 59 6.308 5.194 1.163 1.00 0.00 O ATOM 914 CB VAL A 59 6.109 1.914 1.113 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.702 2.512 1.264 1.00 0.00 C ATOM 916 CG2 VAL A 59 6.068 0.776 0.084 1.00 0.00 C ATOM 0 H VAL A 59 8.574 1.656 1.354 1.00 0.00 H new ATOM 0 HA VAL A 59 6.896 3.240 -0.390 1.00 0.00 H new ATOM 0 HB VAL A 59 6.431 1.533 2.082 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.010 1.736 1.593 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.725 3.314 2.002 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.371 2.911 0.305 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.358 0.016 0.410 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.758 1.171 -0.883 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.059 0.332 -0.007 1.00 0.00 H new ATOM 926 N GLN A 60 7.656 4.205 2.668 1.00 0.00 N ATOM 927 CA GLN A 60 7.620 5.327 3.605 1.00 0.00 C ATOM 928 C GLN A 60 8.080 6.622 2.937 1.00 0.00 C ATOM 929 O GLN A 60 7.427 7.657 3.061 1.00 0.00 O ATOM 930 CB GLN A 60 8.513 5.036 4.816 1.00 0.00 C ATOM 931 CG GLN A 60 7.669 4.440 5.947 1.00 0.00 C ATOM 932 CD GLN A 60 7.093 3.097 5.508 1.00 0.00 C ATOM 933 OE1 GLN A 60 7.662 2.045 5.795 1.00 0.00 O ATOM 934 NE2 GLN A 60 5.983 3.073 4.819 1.00 0.00 N ATOM 0 H GLN A 60 8.226 3.417 2.975 1.00 0.00 H new ATOM 0 HA GLN A 60 6.588 5.452 3.932 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.306 4.343 4.537 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.995 5.953 5.153 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.281 4.310 6.840 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.862 5.124 6.210 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.511 3.946 4.581 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.588 2.182 4.519 1.00 0.00 H new ATOM 943 N ARG A 61 9.207 6.563 2.231 1.00 0.00 N ATOM 944 CA ARG A 61 9.715 7.758 1.563 1.00 0.00 C ATOM 945 C ARG A 61 8.796 8.156 0.403 1.00 0.00 C ATOM 946 O ARG A 61 8.723 9.328 0.032 1.00 0.00 O ATOM 947 CB ARG A 61 11.155 7.552 1.067 1.00 0.00 C ATOM 948 CG ARG A 61 11.206 6.438 0.028 1.00 0.00 C ATOM 949 CD ARG A 61 12.559 5.729 0.107 1.00 0.00 C ATOM 950 NE ARG A 61 12.734 5.093 1.414 1.00 0.00 N ATOM 951 CZ ARG A 61 13.939 4.733 1.877 1.00 0.00 C ATOM 952 NH1 ARG A 61 15.027 4.926 1.170 1.00 0.00 N ATOM 953 NH2 ARG A 61 14.032 4.174 3.054 1.00 0.00 N ATOM 0 H ARG A 61 9.773 5.724 2.108 1.00 0.00 H new ATOM 0 HA ARG A 61 9.727 8.569 2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.533 8.478 0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.804 7.304 1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.399 5.726 0.203 1.00 0.00 H new ATOM 0 HG3 ARG A 61 11.057 6.850 -0.970 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.629 4.979 -0.680 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.362 6.446 -0.064 1.00 0.00 H new ATOM 0 HE ARG A 61 11.912 4.918 1.991 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.966 5.358 0.248 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.934 4.644 1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.192 4.015 3.611 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.944 3.896 3.416 1.00 0.00 H new ATOM 967 N HIS A 62 8.070 7.177 -0.151 1.00 0.00 N ATOM 968 CA HIS A 62 7.140 7.459 -1.244 1.00 0.00 C ATOM 969 C HIS A 62 5.839 8.035 -0.692 1.00 0.00 C ATOM 970 O HIS A 62 5.274 8.980 -1.244 1.00 0.00 O ATOM 971 CB HIS A 62 6.813 6.184 -2.025 1.00 0.00 C ATOM 972 CG HIS A 62 7.902 5.904 -3.022 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.229 5.795 -2.654 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.873 5.722 -4.382 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.942 5.563 -3.770 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.163 5.505 -4.853 1.00 0.00 N ATOM 0 H HIS A 62 8.109 6.199 0.136 1.00 0.00 H new ATOM 0 HA HIS A 62 7.618 8.179 -1.909 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.710 5.343 -1.339 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.858 6.296 -2.538 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.983 5.744 -4.994 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.015 5.439 -3.788 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.452 5.338 -5.817 1.00 0.00 H new ATOM 984 N ARG A 63 5.374 7.449 0.406 1.00 0.00 N ATOM 985 CA ARG A 63 4.137 7.901 1.039 1.00 0.00 C ATOM 986 C ARG A 63 4.387 9.139 1.900 1.00 0.00 C ATOM 987 O ARG A 63 3.461 9.891 2.199 1.00 0.00 O ATOM 988 CB ARG A 63 3.508 6.790 1.891 1.00 0.00 C ATOM 989 CG ARG A 63 4.508 6.267 2.926 1.00 0.00 C ATOM 990 CD ARG A 63 4.106 6.728 4.332 1.00 0.00 C ATOM 991 NE ARG A 63 4.931 7.860 4.764 1.00 0.00 N ATOM 992 CZ ARG A 63 4.600 8.622 5.815 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.509 8.391 6.507 1.00 0.00 N ATOM 994 NH2 ARG A 63 5.376 9.613 6.158 1.00 0.00 N ATOM 0 H ARG A 63 5.830 6.666 0.874 1.00 0.00 H new ATOM 0 HA ARG A 63 3.439 8.160 0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.621 7.171 2.396 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.182 5.972 1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.544 5.178 2.889 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.509 6.628 2.690 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.054 7.015 4.339 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.216 5.903 5.036 1.00 0.00 H new ATOM 0 HE ARG A 63 5.784 8.074 4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.895 7.619 6.248 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.276 8.983 7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.226 9.802 5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 63 5.132 10.199 6.957 1.00 0.00 H new ATOM 1008 N LYS A 64 5.646 9.369 2.274 1.00 0.00 N ATOM 1009 CA LYS A 64 5.975 10.553 3.061 1.00 0.00 C ATOM 1010 C LYS A 64 5.796 11.793 2.185 1.00 0.00 C ATOM 1011 O LYS A 64 5.427 12.865 2.665 1.00 0.00 O ATOM 1012 CB LYS A 64 7.422 10.491 3.569 1.00 0.00 C ATOM 1013 CG LYS A 64 7.711 11.702 4.461 1.00 0.00 C ATOM 1014 CD LYS A 64 8.914 11.402 5.357 1.00 0.00 C ATOM 1015 CE LYS A 64 9.386 12.693 6.029 1.00 0.00 C ATOM 1016 NZ LYS A 64 9.917 12.380 7.386 1.00 0.00 N ATOM 0 H LYS A 64 6.437 8.765 2.050 1.00 0.00 H new ATOM 0 HA LYS A 64 5.312 10.598 3.925 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.581 9.569 4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.113 10.476 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.912 12.580 3.847 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.838 11.933 5.072 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.643 10.665 6.113 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.722 10.971 4.766 1.00 0.00 H new ATOM 0 HE2 LYS A 64 10.159 13.169 5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 64 8.560 13.400 6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 10.238 13.257 7.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.167 11.944 7.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.717 11.720 7.302 1.00 0.00 H new ATOM 1030 N MET A 65 6.053 11.623 0.885 1.00 0.00 N ATOM 1031 CA MET A 65 5.909 12.718 -0.068 1.00 0.00 C ATOM 1032 C MET A 65 4.521 12.673 -0.700 1.00 0.00 C ATOM 1033 O MET A 65 3.791 13.664 -0.710 1.00 0.00 O ATOM 1034 CB MET A 65 6.964 12.607 -1.168 1.00 0.00 C ATOM 1035 CG MET A 65 8.356 12.806 -0.562 1.00 0.00 C ATOM 1036 SD MET A 65 8.833 14.549 -0.687 1.00 0.00 S ATOM 1037 CE MET A 65 9.708 14.659 0.892 1.00 0.00 C ATOM 0 H MET A 65 6.360 10.741 0.474 1.00 0.00 H new ATOM 0 HA MET A 65 6.042 13.660 0.463 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.901 11.631 -1.650 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.781 13.355 -1.939 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.357 12.493 0.482 1.00 0.00 H new ATOM 0 HG3 MET A 65 9.082 12.182 -1.083 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.094 15.670 1.025 1.00 0.00 H new ATOM 0 HE2 MET A 65 9.022 14.423 1.705 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.536 13.951 0.899 1.00 0.00 H new ATOM 1047 N LEU A 66 4.164 11.499 -1.217 1.00 0.00 N ATOM 1048 CA LEU A 66 2.857 11.310 -1.842 1.00 0.00 C ATOM 1049 C LEU A 66 1.818 10.980 -0.777 1.00 0.00 C ATOM 1050 O LEU A 66 2.128 10.922 0.410 1.00 0.00 O ATOM 1051 CB LEU A 66 2.904 10.166 -2.858 1.00 0.00 C ATOM 1052 CG LEU A 66 3.652 10.474 -4.158 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.995 11.666 -4.856 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.110 10.813 -3.839 1.00 0.00 C ATOM 0 H LEU A 66 4.757 10.669 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 66 2.587 12.234 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.371 9.302 -2.386 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.882 9.880 -3.106 1.00 0.00 H new ATOM 0 HG LEU A 66 3.614 9.603 -4.813 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.528 11.885 -5.781 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.956 11.427 -5.083 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.032 12.537 -4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.643 11.032 -4.764 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.146 11.684 -3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.580 9.965 -3.341 1.00 0.00 H new ATOM 1066 N ARG A 67 0.583 10.762 -1.210 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.488 10.433 -0.272 1.00 0.00 C ATOM 1068 C ARG A 67 -1.476 9.471 -0.917 1.00 0.00 C ATOM 1069 O ARG A 67 -1.313 9.075 -2.068 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.231 11.696 0.168 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.680 12.484 -1.065 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.592 13.637 -0.636 1.00 0.00 C ATOM 1073 NE ARG A 67 -2.322 14.833 -1.438 1.00 0.00 N ATOM 1074 CZ ARG A 67 -3.054 15.951 -1.318 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -4.055 16.022 -0.474 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -2.765 16.987 -2.057 1.00 0.00 N ATOM 0 H ARG A 67 0.298 10.805 -2.189 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.037 9.963 0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.095 11.428 0.776 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.583 12.313 0.790 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.811 12.873 -1.596 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.208 11.827 -1.756 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.636 13.344 -0.750 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.436 13.858 0.420 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.554 14.815 -2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.290 15.217 0.107 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.599 16.882 -0.399 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.989 16.942 -2.718 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.315 17.842 -1.974 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.504 9.094 -0.160 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.514 8.171 -0.672 1.00 0.00 C ATOM 1092 C HIS A 68 -4.202 8.769 -1.898 1.00 0.00 C ATOM 1093 O HIS A 68 -4.790 9.849 -1.835 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.566 7.869 0.411 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.601 6.391 0.698 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -5.706 5.607 0.408 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -3.672 5.541 1.247 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -5.418 4.347 0.781 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -4.190 4.251 1.298 1.00 0.00 N ATOM 0 H HIS A 68 -2.659 9.408 0.798 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.018 7.243 -0.954 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.330 8.419 1.322 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.548 8.207 0.080 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -6.579 5.927 -0.012 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -2.689 5.830 1.587 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.097 3.514 0.675 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.105 8.056 -3.018 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.706 8.521 -4.278 1.00 0.00 C ATOM 1109 C CYS A 69 -6.179 8.920 -4.077 1.00 0.00 C ATOM 1110 O CYS A 69 -6.915 8.235 -3.367 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.639 7.428 -5.353 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.962 6.728 -5.489 1.00 0.00 S ATOM 0 H CYS A 69 -3.621 7.161 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.135 9.391 -4.602 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.347 6.635 -5.112 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.940 7.843 -6.315 1.00 0.00 H new