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 36 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 ASN :FLIP amide:sc= -1.63 F(o=-2.7,f=-1.6) 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 30 ASN : amide:sc= -0.94 K(o=-0.94,f=-2.6!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.258 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 180:sc= -0.105 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 -66:sc= 1.14 USER MOD Single : A 60 GLN :FLIP amide:sc= -0.821 F(o=-3,f=-0.82) USER MOD Single : A 62 HIS : no HD1:sc= -8.91! C(o=-8.9!,f=-11!) 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 Single : A 68 HIS : no HD1:sc= -0.149 X(o=-0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.934 -9.047 -6.271 1.00 0.00 N ATOM 177 CA CYS A 12 -0.124 -9.279 -7.464 1.00 0.00 C ATOM 178 C CYS A 12 0.913 -10.365 -7.197 1.00 0.00 C ATOM 179 O CYS A 12 1.016 -10.887 -6.087 1.00 0.00 O ATOM 180 CB CYS A 12 0.609 -8.003 -7.872 1.00 0.00 C ATOM 181 SG CYS A 12 -0.590 -6.705 -8.269 1.00 0.00 S ATOM 0 HA CYS A 12 -0.793 -9.591 -8.265 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.261 -7.673 -7.063 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.246 -8.199 -8.735 1.00 0.00 H new ATOM 186 N PHE A 13 1.691 -10.685 -8.227 1.00 0.00 N ATOM 187 CA PHE A 13 2.735 -11.697 -8.095 1.00 0.00 C ATOM 188 C PHE A 13 4.065 -11.018 -7.798 1.00 0.00 C ATOM 189 O PHE A 13 4.808 -11.429 -6.906 1.00 0.00 O ATOM 190 CB PHE A 13 2.867 -12.506 -9.387 1.00 0.00 C ATOM 191 CG PHE A 13 1.974 -13.722 -9.315 1.00 0.00 C ATOM 192 CD1 PHE A 13 0.610 -13.606 -9.609 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.510 -14.965 -8.954 1.00 0.00 C ATOM 194 CE1 PHE A 13 -0.218 -14.732 -9.544 1.00 0.00 C ATOM 195 CE2 PHE A 13 1.681 -16.091 -8.889 1.00 0.00 C ATOM 196 CZ PHE A 13 0.317 -15.976 -9.183 1.00 0.00 C ATOM 0 H PHE A 13 1.620 -10.264 -9.153 1.00 0.00 H new ATOM 0 HA PHE A 13 2.466 -12.369 -7.280 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.592 -11.890 -10.243 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.903 -12.811 -9.533 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.197 -12.647 -9.886 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.562 -15.054 -8.726 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.270 -14.642 -9.772 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.094 -17.050 -8.612 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.322 -16.845 -9.132 1.00 0.00 H new ATOM 206 N SER A 14 4.348 -9.965 -8.557 1.00 0.00 N ATOM 207 CA SER A 14 5.582 -9.211 -8.378 1.00 0.00 C ATOM 208 C SER A 14 5.263 -7.815 -7.856 1.00 0.00 C ATOM 209 O SER A 14 4.581 -7.032 -8.518 1.00 0.00 O ATOM 210 CB SER A 14 6.327 -9.088 -9.705 1.00 0.00 C ATOM 211 OG SER A 14 7.207 -10.194 -9.855 1.00 0.00 O ATOM 0 H SER A 14 3.742 -9.616 -9.299 1.00 0.00 H new ATOM 0 HA SER A 14 6.209 -9.740 -7.661 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.618 -9.059 -10.532 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.889 -8.155 -9.734 1.00 0.00 H new ATOM 0 HG SER A 14 7.685 -10.118 -10.707 1.00 0.00 H new ATOM 217 N PHE A 15 5.752 -7.512 -6.659 1.00 0.00 N ATOM 218 CA PHE A 15 5.497 -6.207 -6.058 1.00 0.00 C ATOM 219 C PHE A 15 6.614 -5.236 -6.413 1.00 0.00 C ATOM 220 O PHE A 15 7.564 -5.590 -7.111 1.00 0.00 O ATOM 221 CB PHE A 15 5.392 -6.328 -4.527 1.00 0.00 C ATOM 222 CG PHE A 15 4.060 -6.945 -4.097 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.276 -7.708 -4.988 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.615 -6.755 -2.783 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.070 -8.267 -4.563 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.404 -7.316 -2.360 1.00 0.00 C ATOM 227 CZ PHE A 15 1.631 -8.071 -3.249 1.00 0.00 C ATOM 0 H PHE A 15 6.319 -8.142 -6.092 1.00 0.00 H new ATOM 0 HA PHE A 15 4.552 -5.831 -6.451 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.213 -6.939 -4.153 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.498 -5.341 -4.076 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.611 -7.860 -6.003 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.208 -6.173 -2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.475 -8.851 -5.249 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.066 -7.166 -1.345 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.697 -8.502 -2.921 1.00 0.00 H new ATOM 237 N ALA A 16 6.492 -4.004 -5.929 1.00 0.00 N ATOM 238 CA ALA A 16 7.502 -2.986 -6.206 1.00 0.00 C ATOM 239 C ALA A 16 8.628 -3.056 -5.175 1.00 0.00 C ATOM 240 O ALA A 16 8.947 -2.073 -4.505 1.00 0.00 O ATOM 241 CB ALA A 16 6.870 -1.592 -6.181 1.00 0.00 C ATOM 0 H ALA A 16 5.714 -3.688 -5.350 1.00 0.00 H new ATOM 0 HA ALA A 16 7.916 -3.175 -7.197 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.634 -0.843 -6.389 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.088 -1.533 -6.938 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.437 -1.406 -5.198 1.00 0.00 H new ATOM 247 N GLU A 17 9.232 -4.235 -5.057 1.00 0.00 N ATOM 248 CA GLU A 17 10.322 -4.424 -4.104 1.00 0.00 C ATOM 249 C GLU A 17 11.676 -4.301 -4.803 1.00 0.00 C ATOM 250 O GLU A 17 12.624 -5.019 -4.485 1.00 0.00 O ATOM 251 CB GLU A 17 10.221 -5.802 -3.444 1.00 0.00 C ATOM 252 CG GLU A 17 9.087 -5.794 -2.418 1.00 0.00 C ATOM 253 CD GLU A 17 9.648 -5.460 -1.040 1.00 0.00 C ATOM 254 OE1 GLU A 17 10.740 -5.913 -0.741 1.00 0.00 O ATOM 255 OE2 GLU A 17 8.977 -4.755 -0.304 1.00 0.00 O ATOM 0 H GLU A 17 8.990 -5.063 -5.601 1.00 0.00 H new ATOM 0 HA GLU A 17 10.240 -3.649 -3.342 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.037 -6.566 -4.199 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.164 -6.054 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.331 -5.062 -2.702 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.596 -6.767 -2.396 1.00 0.00 H new ATOM 262 N GLN A 18 11.757 -3.376 -5.757 1.00 0.00 N ATOM 263 CA GLN A 18 13.001 -3.162 -6.492 1.00 0.00 C ATOM 264 C GLN A 18 13.576 -1.776 -6.198 1.00 0.00 C ATOM 265 O GLN A 18 14.328 -1.223 -7.000 1.00 0.00 O ATOM 266 CB GLN A 18 12.762 -3.289 -7.997 1.00 0.00 C ATOM 267 CG GLN A 18 12.405 -4.736 -8.340 1.00 0.00 C ATOM 268 CD GLN A 18 11.959 -4.818 -9.797 1.00 0.00 C ATOM 269 OE1 GLN A 18 12.786 -4.957 -10.699 1.00 0.00 O ATOM 270 NE2 GLN A 18 10.689 -4.739 -10.083 1.00 0.00 N ATOM 0 H GLN A 18 10.986 -2.769 -6.037 1.00 0.00 H new ATOM 0 HA GLN A 18 13.711 -3.923 -6.168 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.956 -2.622 -8.305 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.654 -2.985 -8.544 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.266 -5.383 -8.175 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.610 -5.091 -7.685 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.004 -4.624 -9.336 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.381 -4.792 -11.054 1.00 0.00 H new ATOM 279 N GLU A 19 13.217 -1.219 -5.040 1.00 0.00 N ATOM 280 CA GLU A 19 13.707 0.105 -4.652 1.00 0.00 C ATOM 281 C GLU A 19 13.365 1.152 -5.713 1.00 0.00 C ATOM 282 O GLU A 19 14.066 2.152 -5.863 1.00 0.00 O ATOM 283 CB GLU A 19 15.224 0.076 -4.457 1.00 0.00 C ATOM 284 CG GLU A 19 15.633 1.178 -3.476 1.00 0.00 C ATOM 285 CD GLU A 19 16.830 0.709 -2.655 1.00 0.00 C ATOM 286 OE1 GLU A 19 16.855 -0.455 -2.291 1.00 0.00 O ATOM 287 OE2 GLU A 19 17.703 1.523 -2.399 1.00 0.00 O ATOM 0 H GLU A 19 12.595 -1.658 -4.361 1.00 0.00 H new ATOM 0 HA GLU A 19 13.219 0.374 -3.715 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.534 -0.897 -4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 19 15.727 0.220 -5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.886 2.088 -4.020 1.00 0.00 H new ATOM 0 HG3 GLU A 19 14.799 1.421 -2.817 1.00 0.00 H new ATOM 294 N ILE A 20 12.280 0.910 -6.455 1.00 0.00 N ATOM 295 CA ILE A 20 11.859 1.843 -7.509 1.00 0.00 C ATOM 296 C ILE A 20 11.729 3.280 -6.955 1.00 0.00 C ATOM 297 O ILE A 20 11.224 3.469 -5.847 1.00 0.00 O ATOM 298 CB ILE A 20 10.520 1.398 -8.146 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.327 1.664 -7.201 1.00 0.00 C ATOM 300 CG2 ILE A 20 10.579 -0.094 -8.484 1.00 0.00 C ATOM 301 CD1 ILE A 20 9.493 0.890 -5.890 1.00 0.00 C ATOM 0 H ILE A 20 11.684 0.089 -6.350 1.00 0.00 H new ATOM 0 HA ILE A 20 12.629 1.835 -8.281 1.00 0.00 H new ATOM 0 HB ILE A 20 10.371 1.981 -9.055 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.253 2.731 -6.992 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.398 1.369 -7.688 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.635 -0.403 -8.932 1.00 0.00 H new ATOM 0 HG22 ILE A 20 11.391 -0.276 -9.188 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.753 -0.667 -7.573 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.643 1.091 -5.239 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.543 -0.178 -6.102 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.412 1.205 -5.395 1.00 0.00 H new ATOM 313 N PRO A 21 12.178 4.305 -7.704 1.00 0.00 N ATOM 314 CA PRO A 21 12.090 5.701 -7.241 1.00 0.00 C ATOM 315 C PRO A 21 10.748 6.349 -7.576 1.00 0.00 C ATOM 316 O PRO A 21 9.893 5.742 -8.222 1.00 0.00 O ATOM 317 CB PRO A 21 13.209 6.369 -8.028 1.00 0.00 C ATOM 318 CG PRO A 21 13.445 5.525 -9.278 1.00 0.00 C ATOM 319 CD PRO A 21 12.797 4.156 -9.042 1.00 0.00 C ATOM 0 HA PRO A 21 12.176 5.788 -6.158 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.934 7.389 -8.298 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.117 6.432 -7.429 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.011 6.008 -10.154 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.512 5.415 -9.470 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.055 3.924 -9.806 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.534 3.353 -9.058 1.00 0.00 H new ATOM 327 N LEU A 22 10.581 7.594 -7.139 1.00 0.00 N ATOM 328 CA LEU A 22 9.345 8.327 -7.409 1.00 0.00 C ATOM 329 C LEU A 22 9.193 8.580 -8.902 1.00 0.00 C ATOM 330 O LEU A 22 8.081 8.684 -9.416 1.00 0.00 O ATOM 331 CB LEU A 22 9.335 9.667 -6.668 1.00 0.00 C ATOM 332 CG LEU A 22 8.913 9.606 -5.197 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.437 9.218 -5.112 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.753 8.566 -4.459 1.00 0.00 C ATOM 0 H LEU A 22 11.276 8.113 -6.602 1.00 0.00 H new ATOM 0 HA LEU A 22 8.512 7.718 -7.057 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.334 10.100 -6.723 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.663 10.347 -7.192 1.00 0.00 H new ATOM 0 HG LEU A 22 9.066 10.582 -4.737 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.132 9.173 -4.066 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.835 9.961 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.290 8.242 -5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.448 8.527 -3.413 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.605 7.588 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.806 8.839 -4.520 1.00 0.00 H new ATOM 346 N ARG A 23 10.321 8.666 -9.602 1.00 0.00 N ATOM 347 CA ARG A 23 10.291 8.890 -11.046 1.00 0.00 C ATOM 348 C ARG A 23 9.493 7.788 -11.750 1.00 0.00 C ATOM 349 O ARG A 23 9.016 7.973 -12.870 1.00 0.00 O ATOM 350 CB ARG A 23 11.713 8.914 -11.612 1.00 0.00 C ATOM 351 CG ARG A 23 12.382 10.244 -11.260 1.00 0.00 C ATOM 352 CD ARG A 23 13.303 10.673 -12.403 1.00 0.00 C ATOM 353 NE ARG A 23 14.273 9.620 -12.706 1.00 0.00 N ATOM 354 CZ ARG A 23 15.014 9.633 -13.823 1.00 0.00 C ATOM 355 NH1 ARG A 23 14.899 10.598 -14.704 1.00 0.00 N ATOM 356 NH2 ARG A 23 15.863 8.667 -14.039 1.00 0.00 N ATOM 0 H ARG A 23 11.255 8.585 -9.201 1.00 0.00 H new ATOM 0 HA ARG A 23 9.810 9.852 -11.224 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.292 8.085 -11.204 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.687 8.783 -12.694 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.625 11.008 -11.083 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.954 10.142 -10.337 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.711 10.895 -13.291 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.826 11.590 -12.131 1.00 0.00 H new ATOM 0 HE ARG A 23 14.389 8.851 -12.046 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.236 11.357 -14.545 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.472 10.589 -15.548 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.958 7.911 -13.361 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.432 8.668 -14.886 1.00 0.00 H new ATOM 370 N ALA A 24 9.349 6.640 -11.082 1.00 0.00 N ATOM 371 CA ALA A 24 8.603 5.525 -11.659 1.00 0.00 C ATOM 372 C ALA A 24 7.251 5.329 -10.957 1.00 0.00 C ATOM 373 O ALA A 24 6.537 4.366 -11.236 1.00 0.00 O ATOM 374 CB ALA A 24 9.412 4.230 -11.540 1.00 0.00 C ATOM 0 H ALA A 24 9.734 6.462 -10.154 1.00 0.00 H new ATOM 0 HA ALA A 24 8.424 5.761 -12.708 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.845 3.406 -11.974 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.357 4.341 -12.073 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.611 4.020 -10.489 1.00 0.00 H new ATOM 380 N ILE A 25 6.903 6.238 -10.041 1.00 0.00 N ATOM 381 CA ILE A 25 5.634 6.123 -9.324 1.00 0.00 C ATOM 382 C ILE A 25 4.968 7.495 -9.207 1.00 0.00 C ATOM 383 O ILE A 25 5.622 8.528 -9.334 1.00 0.00 O ATOM 384 CB ILE A 25 5.862 5.537 -7.927 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.704 4.258 -8.040 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.514 5.199 -7.291 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.021 3.717 -6.643 1.00 0.00 C ATOM 0 H ILE A 25 7.471 7.045 -9.783 1.00 0.00 H new ATOM 0 HA ILE A 25 4.980 5.455 -9.885 1.00 0.00 H new ATOM 0 HB ILE A 25 6.386 6.266 -7.309 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.164 3.507 -8.616 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.629 4.468 -8.577 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.675 4.782 -6.297 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.912 6.104 -7.212 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.992 4.469 -7.910 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.619 2.810 -6.731 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.579 4.466 -6.081 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.091 3.490 -6.121 1.00 0.00 H new ATOM 399 N LEU A 26 3.655 7.497 -8.986 1.00 0.00 N ATOM 400 CA LEU A 26 2.916 8.755 -8.882 1.00 0.00 C ATOM 401 C LEU A 26 2.207 8.891 -7.537 1.00 0.00 C ATOM 402 O LEU A 26 2.251 9.944 -6.902 1.00 0.00 O ATOM 403 CB LEU A 26 1.867 8.841 -9.988 1.00 0.00 C ATOM 404 CG LEU A 26 2.412 9.171 -11.378 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.245 9.339 -12.352 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.217 10.472 -11.317 1.00 0.00 C ATOM 0 H LEU A 26 3.088 6.656 -8.877 1.00 0.00 H new ATOM 0 HA LEU A 26 3.644 9.560 -8.978 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.338 7.890 -10.039 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.134 9.599 -9.713 1.00 0.00 H new ATOM 0 HG LEU A 26 3.058 8.362 -11.718 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.630 9.574 -13.344 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.671 8.413 -12.396 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.601 10.149 -12.011 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.605 10.707 -12.308 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.572 11.283 -10.978 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.047 10.354 -10.621 1.00 0.00 H new ATOM 418 N CYS A 27 1.527 7.828 -7.130 1.00 0.00 N ATOM 419 CA CYS A 27 0.777 7.848 -5.874 1.00 0.00 C ATOM 420 C CYS A 27 0.687 6.430 -5.301 1.00 0.00 C ATOM 421 O CYS A 27 0.774 5.445 -6.033 1.00 0.00 O ATOM 422 CB CYS A 27 -0.640 8.419 -6.150 1.00 0.00 C ATOM 423 SG CYS A 27 -1.789 8.113 -4.787 1.00 0.00 S ATOM 0 H CYS A 27 1.477 6.948 -7.643 1.00 0.00 H new ATOM 0 HA CYS A 27 1.283 8.479 -5.143 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.568 9.492 -6.326 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.036 7.973 -7.062 1.00 0.00 H new ATOM 428 N TYR A 28 0.480 6.340 -3.985 1.00 0.00 N ATOM 429 CA TYR A 28 0.345 5.040 -3.340 1.00 0.00 C ATOM 430 C TYR A 28 -0.987 4.952 -2.592 1.00 0.00 C ATOM 431 O TYR A 28 -1.572 5.967 -2.212 1.00 0.00 O ATOM 432 CB TYR A 28 1.557 4.744 -2.422 1.00 0.00 C ATOM 433 CG TYR A 28 1.285 5.001 -0.945 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.718 6.211 -0.526 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.612 4.017 -0.002 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.476 6.435 0.837 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.372 4.240 1.359 1.00 0.00 C ATOM 438 CZ TYR A 28 0.804 5.449 1.779 1.00 0.00 C ATOM 439 OH TYR A 28 0.565 5.671 3.120 1.00 0.00 O ATOM 0 H TYR A 28 0.404 7.140 -3.357 1.00 0.00 H new ATOM 0 HA TYR A 28 0.339 4.267 -4.108 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.854 3.703 -2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.400 5.358 -2.739 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.467 6.971 -1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.050 3.085 -0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.037 7.367 1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.625 3.481 2.084 1.00 0.00 H new ATOM 0 HH TYR A 28 0.849 4.888 3.637 1.00 0.00 H new ATOM 449 N ARG A 29 -1.448 3.728 -2.382 1.00 0.00 N ATOM 450 CA ARG A 29 -2.707 3.515 -1.674 1.00 0.00 C ATOM 451 C ARG A 29 -2.794 2.084 -1.152 1.00 0.00 C ATOM 452 O ARG A 29 -2.582 1.123 -1.892 1.00 0.00 O ATOM 453 CB ARG A 29 -3.907 3.803 -2.586 1.00 0.00 C ATOM 454 CG ARG A 29 -3.731 3.086 -3.929 1.00 0.00 C ATOM 455 CD ARG A 29 -4.681 3.688 -4.972 1.00 0.00 C ATOM 456 NE ARG A 29 -5.486 2.638 -5.600 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.554 2.099 -4.994 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.927 2.490 -3.799 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.234 1.168 -5.604 1.00 0.00 N ATOM 0 H ARG A 29 -0.978 2.875 -2.686 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.734 4.206 -0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.827 3.471 -2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.002 4.877 -2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.699 3.179 -4.268 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.933 2.021 -3.812 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.334 4.420 -4.498 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.107 4.218 -5.732 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.226 2.306 -6.529 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.402 3.217 -3.313 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.742 2.067 -3.355 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.952 0.856 -6.533 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.048 0.752 -5.152 1.00 0.00 H new ATOM 473 N ASN A 30 -3.103 1.956 0.135 1.00 0.00 N ATOM 474 CA ASN A 30 -3.213 0.640 0.761 1.00 0.00 C ATOM 475 C ASN A 30 -4.468 -0.082 0.287 1.00 0.00 C ATOM 476 O ASN A 30 -5.558 0.489 0.255 1.00 0.00 O ATOM 477 CB ASN A 30 -3.264 0.776 2.284 1.00 0.00 C ATOM 478 CG ASN A 30 -2.607 -0.440 2.928 1.00 0.00 C ATOM 479 OD1 ASN A 30 -1.532 -0.868 2.509 1.00 0.00 O ATOM 480 ND2 ASN A 30 -3.195 -1.027 3.934 1.00 0.00 N ATOM 0 H ASN A 30 -3.281 2.741 0.762 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.335 0.061 0.474 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.752 1.686 2.595 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.298 0.862 2.617 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.764 -1.840 4.373 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.086 -0.672 4.282 1.00 0.00 H new ATOM 487 N THR A 31 -4.300 -1.351 -0.073 1.00 0.00 N ATOM 488 CA THR A 31 -5.426 -2.155 -0.536 1.00 0.00 C ATOM 489 C THR A 31 -5.977 -2.990 0.618 1.00 0.00 C ATOM 490 O THR A 31 -5.385 -3.050 1.695 1.00 0.00 O ATOM 491 CB THR A 31 -4.998 -3.075 -1.690 1.00 0.00 C ATOM 492 OG1 THR A 31 -6.112 -3.857 -2.115 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.854 -3.993 -1.237 1.00 0.00 C ATOM 0 H THR A 31 -3.405 -1.840 -0.054 1.00 0.00 H new ATOM 0 HA THR A 31 -6.204 -1.484 -0.899 1.00 0.00 H new ATOM 0 HB THR A 31 -4.648 -2.465 -2.523 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.839 -4.442 -2.852 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.559 -4.641 -2.062 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.002 -3.387 -0.928 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.188 -4.604 -0.398 1.00 0.00 H new ATOM 501 N SER A 32 -7.120 -3.633 0.381 1.00 0.00 N ATOM 502 CA SER A 32 -7.759 -4.465 1.407 1.00 0.00 C ATOM 503 C SER A 32 -6.769 -5.451 2.025 1.00 0.00 C ATOM 504 O SER A 32 -5.610 -5.530 1.618 1.00 0.00 O ATOM 505 CB SER A 32 -8.907 -5.266 0.794 1.00 0.00 C ATOM 506 OG SER A 32 -10.085 -4.469 0.784 1.00 0.00 O ATOM 0 H SER A 32 -7.622 -3.596 -0.506 1.00 0.00 H new ATOM 0 HA SER A 32 -8.129 -3.794 2.182 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.652 -5.570 -0.221 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.076 -6.178 1.367 1.00 0.00 H new ATOM 0 HG SER A 32 -10.822 -4.980 0.390 1.00 0.00 H new ATOM 512 N SER A 33 -7.254 -6.218 2.999 1.00 0.00 N ATOM 513 CA SER A 33 -6.416 -7.217 3.657 1.00 0.00 C ATOM 514 C SER A 33 -6.563 -8.584 2.974 1.00 0.00 C ATOM 515 O SER A 33 -6.190 -9.612 3.539 1.00 0.00 O ATOM 516 CB SER A 33 -6.805 -7.353 5.130 1.00 0.00 C ATOM 517 OG SER A 33 -6.176 -6.320 5.877 1.00 0.00 O ATOM 0 H SER A 33 -8.212 -6.168 3.347 1.00 0.00 H new ATOM 0 HA SER A 33 -5.380 -6.886 3.581 1.00 0.00 H new ATOM 0 HB2 SER A 33 -7.888 -7.290 5.240 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.502 -8.329 5.510 1.00 0.00 H new ATOM 0 HG SER A 33 -6.424 -6.402 6.822 1.00 0.00 H new ATOM 523 N ILE A 34 -7.109 -8.585 1.751 1.00 0.00 N ATOM 524 CA ILE A 34 -7.303 -9.823 0.996 1.00 0.00 C ATOM 525 C ILE A 34 -6.001 -10.620 0.900 1.00 0.00 C ATOM 526 O ILE A 34 -5.980 -11.830 1.125 1.00 0.00 O ATOM 527 CB ILE A 34 -7.824 -9.503 -0.426 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.827 -10.775 -1.296 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.937 -8.441 -1.096 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.106 -10.833 -2.126 1.00 0.00 C ATOM 0 H ILE A 34 -7.422 -7.744 1.267 1.00 0.00 H new ATOM 0 HA ILE A 34 -8.039 -10.428 1.525 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.841 -9.122 -0.335 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.957 -10.779 -1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.753 -11.659 -0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.317 -8.227 -2.095 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.949 -7.528 -0.500 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.915 -8.813 -1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.102 -11.735 -2.739 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.970 -10.850 -1.462 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.161 -9.956 -2.771 1.00 0.00 H new ATOM 542 N CYS A 35 -4.927 -9.933 0.541 1.00 0.00 N ATOM 543 CA CYS A 35 -3.637 -10.597 0.393 1.00 0.00 C ATOM 544 C CYS A 35 -3.216 -11.269 1.698 1.00 0.00 C ATOM 545 O CYS A 35 -3.977 -11.315 2.664 1.00 0.00 O ATOM 546 CB CYS A 35 -2.553 -9.600 -0.034 1.00 0.00 C ATOM 547 SG CYS A 35 -3.093 -8.669 -1.496 1.00 0.00 S ATOM 0 H CYS A 35 -4.919 -8.931 0.349 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.749 -11.357 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.339 -8.913 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.627 -10.131 -0.254 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.164 -7.828 -1.842 1.00 0.00 H new ATOM 552 N SER A 36 -1.996 -11.796 1.710 1.00 0.00 N ATOM 553 CA SER A 36 -1.475 -12.476 2.896 1.00 0.00 C ATOM 554 C SER A 36 -1.453 -11.534 4.096 1.00 0.00 C ATOM 555 O SER A 36 -2.169 -11.738 5.076 1.00 0.00 O ATOM 556 CB SER A 36 -0.058 -12.988 2.639 1.00 0.00 C ATOM 557 OG SER A 36 0.169 -14.151 3.426 1.00 0.00 O ATOM 0 H SER A 36 -1.352 -11.767 0.920 1.00 0.00 H new ATOM 0 HA SER A 36 -2.134 -13.317 3.112 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.072 -13.219 1.582 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.671 -12.217 2.889 1.00 0.00 H new ATOM 0 HG SER A 36 1.076 -14.484 3.263 1.00 0.00 H new ATOM 563 N ASN A 37 -0.619 -10.501 4.010 1.00 0.00 N ATOM 564 CA ASN A 37 -0.509 -9.534 5.098 1.00 0.00 C ATOM 565 C ASN A 37 -0.014 -8.191 4.571 1.00 0.00 C ATOM 566 O ASN A 37 0.971 -8.122 3.835 1.00 0.00 O ATOM 567 CB ASN A 37 0.464 -10.039 6.166 1.00 0.00 C ATOM 568 CG ASN A 37 -0.209 -11.127 6.996 1.00 0.00 C ATOM 569 OD1 ASN A 37 -0.159 -12.366 6.590 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 -0.795 -10.846 8.041 1.00 0.00 N flip ATOM 0 H ASN A 37 -0.016 -10.313 3.209 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.499 -9.409 5.538 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.365 -10.432 5.695 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.773 -9.215 6.809 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.834 -9.878 8.359 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.241 -11.581 8.589 1.00 0.00 H new ATOM 577 N GLU A 38 -0.708 -7.124 4.958 1.00 0.00 N ATOM 578 CA GLU A 38 -0.335 -5.780 4.523 1.00 0.00 C ATOM 579 C GLU A 38 -0.397 -5.673 3.002 1.00 0.00 C ATOM 580 O GLU A 38 0.562 -5.997 2.302 1.00 0.00 O ATOM 581 CB GLU A 38 1.083 -5.440 4.988 1.00 0.00 C ATOM 582 CG GLU A 38 1.027 -4.837 6.393 1.00 0.00 C ATOM 583 CD GLU A 38 2.379 -5.013 7.077 1.00 0.00 C ATOM 584 OE1 GLU A 38 3.385 -4.829 6.413 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.387 -5.330 8.255 1.00 0.00 O ATOM 0 H GLU A 38 -1.525 -7.162 5.567 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.041 -5.077 4.965 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.702 -6.337 4.990 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.545 -4.736 4.296 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.771 -3.779 6.336 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.246 -5.323 6.978 1.00 0.00 H new ATOM 592 N GLY A 39 -1.540 -5.212 2.500 1.00 0.00 N ATOM 593 CA GLY A 39 -1.722 -5.063 1.059 1.00 0.00 C ATOM 594 C GLY A 39 -1.580 -3.600 0.647 1.00 0.00 C ATOM 595 O GLY A 39 -2.369 -2.747 1.054 1.00 0.00 O ATOM 0 H GLY A 39 -2.346 -4.938 3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.986 -5.668 0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.706 -5.433 0.771 1.00 0.00 H new ATOM 599 N LEU A 40 -0.566 -3.321 -0.168 1.00 0.00 N ATOM 600 CA LEU A 40 -0.328 -1.955 -0.632 1.00 0.00 C ATOM 601 C LEU A 40 -0.289 -1.902 -2.156 1.00 0.00 C ATOM 602 O LEU A 40 0.013 -2.891 -2.822 1.00 0.00 O ATOM 603 CB LEU A 40 0.994 -1.426 -0.075 1.00 0.00 C ATOM 604 CG LEU A 40 1.410 -0.041 -0.566 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.393 0.988 -0.088 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.783 0.305 0.008 1.00 0.00 C ATOM 0 H LEU A 40 0.097 -4.012 -0.518 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.147 -1.331 -0.274 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.925 -1.401 1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.783 -2.134 -0.328 1.00 0.00 H new ATOM 0 HG LEU A 40 1.454 -0.036 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.686 1.978 -0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.591 0.740 -0.486 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.355 0.983 1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.084 1.293 -0.340 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.733 0.303 1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.513 -0.434 -0.323 1.00 0.00 H new ATOM 618 N ILE A 41 -0.603 -0.727 -2.696 1.00 0.00 N ATOM 619 CA ILE A 41 -0.607 -0.535 -4.142 1.00 0.00 C ATOM 620 C ILE A 41 -0.113 0.873 -4.488 1.00 0.00 C ATOM 621 O ILE A 41 -0.141 1.780 -3.654 1.00 0.00 O ATOM 622 CB ILE A 41 -2.026 -0.741 -4.701 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.466 -2.186 -4.435 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.048 -0.473 -6.212 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.912 -2.382 -4.897 1.00 0.00 C ATOM 0 H ILE A 41 -0.856 0.101 -2.157 1.00 0.00 H new ATOM 0 HA ILE A 41 0.062 -1.268 -4.593 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.707 -0.046 -4.210 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.809 -2.878 -4.962 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.381 -2.412 -3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.058 -0.623 -6.593 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.736 0.554 -6.404 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.366 -1.159 -6.713 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.219 -3.410 -4.706 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.564 -1.701 -4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.984 -2.175 -5.965 1.00 0.00 H new ATOM 637 N PHE A 42 0.333 1.040 -5.731 1.00 0.00 N ATOM 638 CA PHE A 42 0.825 2.337 -6.190 1.00 0.00 C ATOM 639 C PHE A 42 0.251 2.677 -7.561 1.00 0.00 C ATOM 640 O PHE A 42 -0.487 1.896 -8.157 1.00 0.00 O ATOM 641 CB PHE A 42 2.348 2.338 -6.308 1.00 0.00 C ATOM 642 CG PHE A 42 2.993 2.406 -4.945 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.044 1.267 -4.137 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.571 3.604 -4.502 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.673 1.324 -2.891 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.197 3.662 -3.254 1.00 0.00 C ATOM 647 CZ PHE A 42 4.250 2.522 -2.450 1.00 0.00 C ATOM 0 H PHE A 42 0.364 0.301 -6.433 1.00 0.00 H new ATOM 0 HA PHE A 42 0.509 3.076 -5.453 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.677 1.437 -6.826 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.670 3.188 -6.910 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.598 0.344 -4.475 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.532 4.484 -5.127 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.715 0.444 -2.267 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.639 4.586 -2.912 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.736 2.564 -1.487 1.00 0.00 H new ATOM 657 N LYS A 43 0.619 3.856 -8.050 1.00 0.00 N ATOM 658 CA LYS A 43 0.162 4.319 -9.361 1.00 0.00 C ATOM 659 C LYS A 43 1.347 4.843 -10.163 1.00 0.00 C ATOM 660 O LYS A 43 2.271 5.425 -9.605 1.00 0.00 O ATOM 661 CB LYS A 43 -0.858 5.447 -9.205 1.00 0.00 C ATOM 662 CG LYS A 43 -1.604 5.647 -10.525 1.00 0.00 C ATOM 663 CD LYS A 43 -2.669 4.559 -10.680 1.00 0.00 C ATOM 664 CE LYS A 43 -3.790 5.067 -11.589 1.00 0.00 C ATOM 665 NZ LYS A 43 -4.884 5.640 -10.754 1.00 0.00 N ATOM 0 H LYS A 43 1.231 4.510 -7.562 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.302 3.479 -9.878 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.563 5.206 -8.409 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.354 6.370 -8.916 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.070 6.632 -10.546 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.904 5.607 -11.360 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.224 3.658 -11.102 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.072 4.288 -9.704 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.404 5.824 -12.272 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.174 4.251 -12.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.647 5.986 -11.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.258 4.905 -10.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.512 6.429 -10.188 1.00 0.00 H new ATOM 679 N LEU A 44 1.320 4.633 -11.475 1.00 0.00 N ATOM 680 CA LEU A 44 2.418 5.100 -12.321 1.00 0.00 C ATOM 681 C LEU A 44 1.891 5.872 -13.528 1.00 0.00 C ATOM 682 O LEU A 44 0.686 5.928 -13.773 1.00 0.00 O ATOM 683 CB LEU A 44 3.259 3.921 -12.810 1.00 0.00 C ATOM 684 CG LEU A 44 3.669 2.923 -11.725 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.591 1.848 -11.582 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.994 2.263 -12.115 1.00 0.00 C ATOM 0 H LEU A 44 0.568 4.153 -11.970 1.00 0.00 H new ATOM 0 HA LEU A 44 3.037 5.764 -11.717 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.699 3.389 -13.579 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.160 4.309 -13.284 1.00 0.00 H new ATOM 0 HG LEU A 44 3.786 3.448 -10.777 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.885 1.138 -10.809 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.646 2.315 -11.305 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.472 1.323 -12.530 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.287 1.552 -11.343 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.875 1.740 -13.064 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.765 3.027 -12.216 1.00 0.00 H new ATOM 698 N LYS A 45 2.816 6.472 -14.273 1.00 0.00 N ATOM 699 CA LYS A 45 2.451 7.251 -15.455 1.00 0.00 C ATOM 700 C LYS A 45 2.205 6.348 -16.662 1.00 0.00 C ATOM 701 O LYS A 45 1.501 6.725 -17.598 1.00 0.00 O ATOM 702 CB LYS A 45 3.560 8.248 -15.804 1.00 0.00 C ATOM 703 CG LYS A 45 3.513 9.430 -14.835 1.00 0.00 C ATOM 704 CD LYS A 45 2.505 10.465 -15.338 1.00 0.00 C ATOM 705 CE LYS A 45 3.086 11.198 -16.548 1.00 0.00 C ATOM 706 NZ LYS A 45 2.275 12.417 -16.825 1.00 0.00 N ATOM 0 H LYS A 45 3.817 6.435 -14.082 1.00 0.00 H new ATOM 0 HA LYS A 45 1.532 7.786 -15.218 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.533 7.759 -15.749 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.437 8.600 -16.828 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.231 9.087 -13.840 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.501 9.882 -14.748 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.570 9.975 -15.611 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.273 11.177 -14.546 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.123 11.474 -16.357 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.086 10.542 -17.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.669 12.917 -17.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.292 12.142 -17.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.297 13.044 -15.996 1.00 0.00 H new ATOM 720 N ARG A 46 2.789 5.148 -16.637 1.00 0.00 N ATOM 721 CA ARG A 46 2.619 4.202 -17.741 1.00 0.00 C ATOM 722 C ARG A 46 1.137 3.948 -18.031 1.00 0.00 C ATOM 723 O ARG A 46 0.770 3.542 -19.134 1.00 0.00 O ATOM 724 CB ARG A 46 3.294 2.870 -17.409 1.00 0.00 C ATOM 725 CG ARG A 46 4.813 3.041 -17.458 1.00 0.00 C ATOM 726 CD ARG A 46 5.473 1.679 -17.680 1.00 0.00 C ATOM 727 NE ARG A 46 4.985 1.064 -18.916 1.00 0.00 N ATOM 728 CZ ARG A 46 5.280 -0.201 -19.247 1.00 0.00 C ATOM 729 NH1 ARG A 46 6.026 -0.952 -18.472 1.00 0.00 N ATOM 730 NH2 ARG A 46 4.816 -0.696 -20.362 1.00 0.00 N ATOM 0 H ARG A 46 3.377 4.811 -15.874 1.00 0.00 H new ATOM 0 HA ARG A 46 3.082 4.643 -18.624 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.987 2.532 -16.419 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.981 2.105 -18.119 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.087 3.725 -18.261 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.170 3.483 -16.528 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.555 1.797 -17.729 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.262 1.025 -16.834 1.00 0.00 H new ATOM 0 HE ARG A 46 4.402 1.616 -19.545 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.394 -0.576 -17.598 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.238 -1.912 -18.743 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.235 -0.121 -20.972 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.035 -1.657 -20.623 1.00 0.00 H new ATOM 744 N GLY A 47 0.288 4.188 -17.030 1.00 0.00 N ATOM 745 CA GLY A 47 -1.146 3.977 -17.198 1.00 0.00 C ATOM 746 C GLY A 47 -1.588 2.729 -16.447 1.00 0.00 C ATOM 747 O GLY A 47 -2.464 1.990 -16.899 1.00 0.00 O ATOM 0 H GLY A 47 0.566 4.524 -16.108 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.694 4.844 -16.830 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.384 3.876 -18.257 1.00 0.00 H new ATOM 751 N LYS A 48 -0.968 2.501 -15.294 1.00 0.00 N ATOM 752 CA LYS A 48 -1.297 1.335 -14.481 1.00 0.00 C ATOM 753 C LYS A 48 -0.846 1.538 -13.039 1.00 0.00 C ATOM 754 O LYS A 48 -0.330 2.595 -12.676 1.00 0.00 O ATOM 755 CB LYS A 48 -0.617 0.083 -15.040 1.00 0.00 C ATOM 756 CG LYS A 48 0.890 0.325 -15.166 1.00 0.00 C ATOM 757 CD LYS A 48 1.462 -0.567 -16.269 1.00 0.00 C ATOM 758 CE LYS A 48 1.387 -2.032 -15.832 1.00 0.00 C ATOM 759 NZ LYS A 48 1.482 -2.914 -17.029 1.00 0.00 N ATOM 0 H LYS A 48 -0.242 3.102 -14.904 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.379 1.207 -14.507 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.805 -0.768 -14.385 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.037 -0.166 -16.014 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.082 1.373 -15.395 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.384 0.110 -14.218 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.903 -0.423 -17.194 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.496 -0.291 -16.475 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.196 -2.257 -15.137 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.452 -2.217 -15.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.431 -3.909 -16.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.696 -2.706 -17.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.386 -2.744 -17.515 1.00 0.00 H new ATOM 773 N GLU A 49 -1.051 0.509 -12.222 1.00 0.00 N ATOM 774 CA GLU A 49 -0.666 0.572 -10.817 1.00 0.00 C ATOM 775 C GLU A 49 0.398 -0.475 -10.512 1.00 0.00 C ATOM 776 O GLU A 49 0.812 -1.236 -11.386 1.00 0.00 O ATOM 777 CB GLU A 49 -1.883 0.321 -9.923 1.00 0.00 C ATOM 778 CG GLU A 49 -2.767 1.569 -9.898 1.00 0.00 C ATOM 779 CD GLU A 49 -3.989 1.309 -9.024 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.755 0.421 -9.360 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.142 2.002 -8.033 1.00 0.00 O ATOM 0 H GLU A 49 -1.479 -0.372 -12.506 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.265 1.566 -10.618 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.451 -0.532 -10.295 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.559 0.072 -8.912 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.204 2.419 -9.511 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.079 1.827 -10.910 1.00 0.00 H new ATOM 788 N ALA A 50 0.832 -0.505 -9.257 1.00 0.00 N ATOM 789 CA ALA A 50 1.848 -1.460 -8.831 1.00 0.00 C ATOM 790 C ALA A 50 1.495 -2.006 -7.451 1.00 0.00 C ATOM 791 O ALA A 50 0.950 -1.294 -6.615 1.00 0.00 O ATOM 792 CB ALA A 50 3.221 -0.785 -8.783 1.00 0.00 C ATOM 0 H ALA A 50 0.499 0.117 -8.521 1.00 0.00 H new ATOM 0 HA ALA A 50 1.883 -2.281 -9.547 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.971 -1.508 -8.464 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.477 -0.410 -9.774 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.194 0.045 -8.077 1.00 0.00 H new ATOM 798 N CYS A 51 1.800 -3.279 -7.225 1.00 0.00 N ATOM 799 CA CYS A 51 1.492 -3.903 -5.939 1.00 0.00 C ATOM 800 C CYS A 51 2.671 -3.812 -4.977 1.00 0.00 C ATOM 801 O CYS A 51 3.833 -3.777 -5.382 1.00 0.00 O ATOM 802 CB CYS A 51 1.121 -5.375 -6.134 1.00 0.00 C ATOM 803 SG CYS A 51 -0.613 -5.504 -6.642 1.00 0.00 S ATOM 0 H CYS A 51 2.253 -3.893 -7.902 1.00 0.00 H new ATOM 0 HA CYS A 51 0.648 -3.362 -5.511 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.766 -5.826 -6.888 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.281 -5.926 -5.207 1.00 0.00 H new ATOM 808 N ALA A 52 2.340 -3.783 -3.689 1.00 0.00 N ATOM 809 CA ALA A 52 3.346 -3.706 -2.634 1.00 0.00 C ATOM 810 C ALA A 52 2.738 -4.197 -1.323 1.00 0.00 C ATOM 811 O ALA A 52 1.574 -4.593 -1.281 1.00 0.00 O ATOM 812 CB ALA A 52 3.840 -2.269 -2.454 1.00 0.00 C ATOM 0 H ALA A 52 1.378 -3.812 -3.350 1.00 0.00 H new ATOM 0 HA ALA A 52 4.193 -4.332 -2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.589 -2.238 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.282 -1.917 -3.386 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.001 -1.627 -2.185 1.00 0.00 H new ATOM 818 N LEU A 53 3.530 -4.177 -0.256 1.00 0.00 N ATOM 819 CA LEU A 53 3.036 -4.633 1.041 1.00 0.00 C ATOM 820 C LEU A 53 2.322 -3.499 1.781 1.00 0.00 C ATOM 821 O LEU A 53 1.095 -3.442 1.803 1.00 0.00 O ATOM 822 CB LEU A 53 4.187 -5.167 1.897 1.00 0.00 C ATOM 823 CG LEU A 53 4.487 -6.656 1.716 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.224 -7.468 2.010 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.936 -6.915 0.274 1.00 0.00 C ATOM 0 H LEU A 53 4.498 -3.857 -0.260 1.00 0.00 H new ATOM 0 HA LEU A 53 2.323 -5.438 0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.088 -4.599 1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.956 -4.983 2.946 1.00 0.00 H new ATOM 0 HG LEU A 53 5.280 -6.954 2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.436 -8.529 1.882 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.903 -7.283 3.035 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.432 -7.170 1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.150 -7.976 0.145 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.143 -6.618 -0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.835 -6.335 0.063 1.00 0.00 H new ATOM 837 N ASP A 54 3.110 -2.603 2.377 1.00 0.00 N ATOM 838 CA ASP A 54 2.566 -1.457 3.119 1.00 0.00 C ATOM 839 C ASP A 54 3.697 -0.685 3.799 1.00 0.00 C ATOM 840 O ASP A 54 3.821 0.528 3.633 1.00 0.00 O ATOM 841 CB ASP A 54 1.552 -1.909 4.185 1.00 0.00 C ATOM 842 CG ASP A 54 0.960 -0.693 4.897 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.738 0.306 4.233 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.740 -0.781 6.093 1.00 0.00 O ATOM 0 H ASP A 54 4.129 -2.646 2.362 1.00 0.00 H new ATOM 0 HA ASP A 54 2.055 -0.813 2.403 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.756 -2.490 3.718 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.040 -2.562 4.909 1.00 0.00 H new ATOM 849 N THR A 55 4.513 -1.396 4.571 1.00 0.00 N ATOM 850 CA THR A 55 5.622 -0.754 5.274 1.00 0.00 C ATOM 851 C THR A 55 6.949 -1.433 4.927 1.00 0.00 C ATOM 852 O THR A 55 7.747 -1.769 5.805 1.00 0.00 O ATOM 853 CB THR A 55 5.401 -0.817 6.789 1.00 0.00 C ATOM 854 OG1 THR A 55 6.544 -0.298 7.454 1.00 0.00 O ATOM 855 CG2 THR A 55 5.178 -2.270 7.213 1.00 0.00 C ATOM 0 H THR A 55 4.431 -2.401 4.725 1.00 0.00 H new ATOM 0 HA THR A 55 5.663 0.288 4.957 1.00 0.00 H new ATOM 0 HB THR A 55 4.525 -0.225 7.054 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.311 -0.888 7.295 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.021 -2.315 8.291 1.00 0.00 H new ATOM 0 HG22 THR A 55 4.301 -2.668 6.702 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.053 -2.864 6.949 1.00 0.00 H new ATOM 863 N VAL A 56 7.174 -1.630 3.632 1.00 0.00 N ATOM 864 CA VAL A 56 8.404 -2.272 3.164 1.00 0.00 C ATOM 865 C VAL A 56 9.635 -1.459 3.568 1.00 0.00 C ATOM 866 O VAL A 56 10.666 -2.009 3.955 1.00 0.00 O ATOM 867 CB VAL A 56 8.383 -2.404 1.636 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.205 -3.280 1.211 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.234 -1.016 1.001 1.00 0.00 C ATOM 0 H VAL A 56 6.528 -1.358 2.891 1.00 0.00 H new ATOM 0 HA VAL A 56 8.459 -3.259 3.624 1.00 0.00 H new ATOM 0 HB VAL A 56 9.316 -2.860 1.304 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.193 -3.372 0.125 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.307 -4.269 1.658 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.273 -2.825 1.547 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.219 -1.112 -0.085 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.303 -0.560 1.337 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.074 -0.388 1.298 1.00 0.00 H new ATOM 879 N GLY A 57 9.512 -0.143 3.447 1.00 0.00 N ATOM 880 CA GLY A 57 10.610 0.763 3.769 1.00 0.00 C ATOM 881 C GLY A 57 10.657 1.882 2.738 1.00 0.00 C ATOM 882 O GLY A 57 10.545 3.062 3.071 1.00 0.00 O ATOM 0 H GLY A 57 8.662 0.322 3.128 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.473 1.178 4.767 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.555 0.220 3.776 1.00 0.00 H new ATOM 886 N TRP A 58 10.792 1.490 1.473 1.00 0.00 N ATOM 887 CA TRP A 58 10.815 2.462 0.383 1.00 0.00 C ATOM 888 C TRP A 58 9.421 3.073 0.178 1.00 0.00 C ATOM 889 O TRP A 58 9.266 4.070 -0.524 1.00 0.00 O ATOM 890 CB TRP A 58 11.303 1.800 -0.917 1.00 0.00 C ATOM 891 CG TRP A 58 10.340 0.739 -1.363 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.489 -0.592 -1.165 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.092 0.905 -2.088 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.401 -1.249 -1.718 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.516 -0.365 -2.302 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.414 2.031 -2.575 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.305 -0.513 -2.978 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.197 1.889 -3.259 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.644 0.618 -3.460 1.00 0.00 C ATOM 0 H TRP A 58 10.886 0.518 1.180 1.00 0.00 H new ATOM 0 HA TRP A 58 11.508 3.260 0.649 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.409 2.553 -1.697 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.289 1.362 -0.761 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.319 -1.064 -0.660 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.270 -2.260 -1.696 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.831 3.015 -2.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.882 -1.495 -3.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.685 2.763 -3.632 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.707 0.513 -3.987 1.00 0.00 H new ATOM 910 N VAL A 59 8.408 2.476 0.811 1.00 0.00 N ATOM 911 CA VAL A 59 7.052 2.987 0.704 1.00 0.00 C ATOM 912 C VAL A 59 6.921 4.233 1.579 1.00 0.00 C ATOM 913 O VAL A 59 6.212 5.175 1.236 1.00 0.00 O ATOM 914 CB VAL A 59 6.049 1.901 1.153 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.640 2.483 1.339 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.998 0.791 0.100 1.00 0.00 C ATOM 0 H VAL A 59 8.506 1.646 1.396 1.00 0.00 H new ATOM 0 HA VAL A 59 6.833 3.251 -0.331 1.00 0.00 H new ATOM 0 HB VAL A 59 6.386 1.503 2.110 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.959 1.693 1.655 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.666 3.265 2.098 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.293 2.905 0.396 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.291 0.023 0.414 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.679 1.209 -0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.988 0.349 -0.011 1.00 0.00 H new ATOM 926 N GLN A 60 7.606 4.215 2.718 1.00 0.00 N ATOM 927 CA GLN A 60 7.553 5.343 3.650 1.00 0.00 C ATOM 928 C GLN A 60 8.029 6.628 2.981 1.00 0.00 C ATOM 929 O GLN A 60 7.376 7.665 3.082 1.00 0.00 O ATOM 930 CB GLN A 60 8.417 5.089 4.901 1.00 0.00 C ATOM 931 CG GLN A 60 8.268 3.641 5.414 1.00 0.00 C ATOM 932 CD GLN A 60 6.793 3.241 5.496 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.295 2.485 4.559 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 6.085 3.625 6.426 1.00 0.00 N flip ATOM 0 H GLN A 60 8.199 3.442 3.019 1.00 0.00 H new ATOM 0 HA GLN A 60 6.511 5.449 3.952 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.463 5.286 4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.130 5.785 5.689 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.798 2.959 4.749 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.729 3.550 6.397 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.480 4.217 7.157 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.103 3.352 6.466 1.00 0.00 H new ATOM 943 N ARG A 61 9.169 6.558 2.298 1.00 0.00 N ATOM 944 CA ARG A 61 9.693 7.747 1.630 1.00 0.00 C ATOM 945 C ARG A 61 8.799 8.138 0.447 1.00 0.00 C ATOM 946 O ARG A 61 8.768 9.299 0.041 1.00 0.00 O ATOM 947 CB ARG A 61 11.145 7.538 1.171 1.00 0.00 C ATOM 948 CG ARG A 61 11.226 6.434 0.123 1.00 0.00 C ATOM 949 CD ARG A 61 12.562 5.701 0.252 1.00 0.00 C ATOM 950 NE ARG A 61 12.677 5.059 1.564 1.00 0.00 N ATOM 951 CZ ARG A 61 13.858 4.683 2.075 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.976 4.867 1.413 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.896 4.122 3.252 1.00 0.00 N ATOM 0 H ARG A 61 9.735 5.716 2.193 1.00 0.00 H new ATOM 0 HA ARG A 61 9.689 8.564 2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.538 8.467 0.759 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.769 7.280 2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.401 5.733 0.254 1.00 0.00 H new ATOM 0 HG3 ARG A 61 11.128 6.859 -0.876 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.648 4.951 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.383 6.404 0.113 1.00 0.00 H new ATOM 0 HE ARG A 61 11.830 4.892 2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.957 5.304 0.491 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.864 4.574 1.820 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.033 3.973 3.774 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.789 3.832 3.650 1.00 0.00 H new ATOM 967 N HIS A 62 8.047 7.167 -0.084 1.00 0.00 N ATOM 968 CA HIS A 62 7.134 7.444 -1.193 1.00 0.00 C ATOM 969 C HIS A 62 5.828 8.029 -0.663 1.00 0.00 C ATOM 970 O HIS A 62 5.276 8.973 -1.228 1.00 0.00 O ATOM 971 CB HIS A 62 6.811 6.163 -1.965 1.00 0.00 C ATOM 972 CG HIS A 62 7.909 5.862 -2.945 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.241 5.845 -2.577 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.886 5.573 -4.286 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.962 5.556 -3.675 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.184 5.377 -4.745 1.00 0.00 N ATOM 0 H HIS A 62 8.053 6.197 0.232 1.00 0.00 H new ATOM 0 HA HIS A 62 7.624 8.156 -1.858 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.694 5.331 -1.271 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.863 6.275 -2.492 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.995 5.508 -4.893 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.039 5.478 -3.689 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.478 5.146 -5.694 1.00 0.00 H new ATOM 984 N ARG A 63 5.344 7.448 0.430 1.00 0.00 N ATOM 985 CA ARG A 63 4.098 7.907 1.041 1.00 0.00 C ATOM 986 C ARG A 63 4.337 9.155 1.889 1.00 0.00 C ATOM 987 O ARG A 63 3.413 9.928 2.141 1.00 0.00 O ATOM 988 CB ARG A 63 3.461 6.809 1.901 1.00 0.00 C ATOM 989 CG ARG A 63 4.437 6.330 2.976 1.00 0.00 C ATOM 990 CD ARG A 63 4.047 6.918 4.338 1.00 0.00 C ATOM 991 NE ARG A 63 5.239 7.338 5.079 1.00 0.00 N ATOM 992 CZ ARG A 63 5.180 7.733 6.359 1.00 0.00 C ATOM 993 NH1 ARG A 63 4.042 7.760 7.010 1.00 0.00 N ATOM 994 NH2 ARG A 63 6.276 8.097 6.967 1.00 0.00 N ATOM 0 H ARG A 63 5.790 6.665 0.909 1.00 0.00 H new ATOM 0 HA ARG A 63 3.410 8.154 0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.553 7.188 2.370 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.167 5.970 1.270 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.431 5.241 3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.452 6.631 2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.382 7.770 4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.496 6.176 4.916 1.00 0.00 H new ATOM 0 HE ARG A 63 6.143 7.330 4.606 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.180 7.477 6.543 1.00 0.00 H new ATOM 0 HH12 ARG A 63 4.018 8.064 7.983 1.00 0.00 H new ATOM 0 HH21 ARG A 63 7.166 8.079 6.469 1.00 0.00 H new ATOM 0 HH22 ARG A 63 6.243 8.399 7.941 1.00 0.00 H new ATOM 1008 N LYS A 64 5.583 9.368 2.307 1.00 0.00 N ATOM 1009 CA LYS A 64 5.903 10.558 3.090 1.00 0.00 C ATOM 1010 C LYS A 64 5.713 11.800 2.215 1.00 0.00 C ATOM 1011 O LYS A 64 5.385 12.880 2.707 1.00 0.00 O ATOM 1012 CB LYS A 64 7.350 10.509 3.596 1.00 0.00 C ATOM 1013 CG LYS A 64 7.623 11.714 4.501 1.00 0.00 C ATOM 1014 CD LYS A 64 9.131 11.850 4.728 1.00 0.00 C ATOM 1015 CE LYS A 64 9.572 10.879 5.825 1.00 0.00 C ATOM 1016 NZ LYS A 64 10.979 10.455 5.577 1.00 0.00 N ATOM 0 H LYS A 64 6.371 8.747 2.122 1.00 0.00 H new ATOM 0 HA LYS A 64 5.238 10.598 3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.522 9.583 4.145 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.040 10.512 2.753 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.230 12.622 4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.111 11.590 5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.669 11.640 3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.376 12.873 5.013 1.00 0.00 H new ATOM 0 HE2 LYS A 64 9.492 11.356 6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 64 8.916 10.009 5.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.279 9.795 6.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.042 9.984 4.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 11.599 11.290 5.583 1.00 0.00 H new ATOM 1030 N MET A 65 5.914 11.623 0.906 1.00 0.00 N ATOM 1031 CA MET A 65 5.758 12.720 -0.042 1.00 0.00 C ATOM 1032 C MET A 65 4.371 12.673 -0.679 1.00 0.00 C ATOM 1033 O MET A 65 3.655 13.674 -0.724 1.00 0.00 O ATOM 1034 CB MET A 65 6.815 12.623 -1.145 1.00 0.00 C ATOM 1035 CG MET A 65 8.182 13.007 -0.574 1.00 0.00 C ATOM 1036 SD MET A 65 9.172 13.815 -1.857 1.00 0.00 S ATOM 1037 CE MET A 65 8.538 15.492 -1.609 1.00 0.00 C ATOM 0 H MET A 65 6.183 10.734 0.484 1.00 0.00 H new ATOM 0 HA MET A 65 5.881 13.658 0.499 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.847 11.610 -1.545 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.555 13.284 -1.972 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.057 13.676 0.278 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.697 12.119 -0.209 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.022 16.171 -2.311 1.00 0.00 H new ATOM 0 HE2 MET A 65 7.461 15.503 -1.778 1.00 0.00 H new ATOM 0 HE3 MET A 65 8.748 15.813 -0.589 1.00 0.00 H new ATOM 1047 N LEU A 66 4.002 11.492 -1.169 1.00 0.00 N ATOM 1048 CA LEU A 66 2.698 11.305 -1.803 1.00 0.00 C ATOM 1049 C LEU A 66 1.647 10.967 -0.751 1.00 0.00 C ATOM 1050 O LEU A 66 1.941 10.903 0.440 1.00 0.00 O ATOM 1051 CB LEU A 66 2.757 10.171 -2.830 1.00 0.00 C ATOM 1052 CG LEU A 66 3.507 10.500 -4.123 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.809 11.659 -4.837 1.00 0.00 C ATOM 1054 CD2 LEU A 66 4.946 10.902 -3.789 1.00 0.00 C ATOM 0 H LEU A 66 4.583 10.654 -1.140 1.00 0.00 H new ATOM 0 HA LEU A 66 2.429 12.234 -2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.230 9.306 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.738 9.879 -3.084 1.00 0.00 H new ATOM 0 HG LEU A 66 3.514 9.624 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.343 11.894 -5.758 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.784 11.376 -5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.802 12.535 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.481 11.137 -4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.938 11.778 -3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.445 10.078 -3.279 1.00 0.00 H new ATOM 1066 N ARG A 67 0.415 10.752 -1.200 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.669 10.418 -0.281 1.00 0.00 C ATOM 1068 C ARG A 67 -1.614 9.408 -0.916 1.00 0.00 C ATOM 1069 O ARG A 67 -1.410 8.979 -2.048 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.458 11.673 0.100 1.00 0.00 C ATOM 1071 CG ARG A 67 -0.523 12.684 0.767 1.00 0.00 C ATOM 1072 CD ARG A 67 -1.327 13.572 1.717 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.498 12.916 3.016 1.00 0.00 N ATOM 1074 CZ ARG A 67 -0.468 12.698 3.845 1.00 0.00 C ATOM 1075 NH1 ARG A 67 0.751 13.067 3.529 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -0.681 12.109 4.990 1.00 0.00 N ATOM 0 H ARG A 67 0.143 10.802 -2.182 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.226 9.985 0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.912 12.113 -0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.271 11.412 0.778 1.00 0.00 H new ATOM 0 HG2 ARG A 67 0.262 12.163 1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -0.031 13.295 0.010 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -0.818 14.526 1.850 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.303 13.789 1.282 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.431 12.616 3.298 1.00 0.00 H new ATOM 0 HH11 ARG A 67 0.929 13.530 2.637 1.00 0.00 H new ATOM 0 HH12 ARG A 67 1.521 12.891 4.175 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.625 11.819 5.247 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.096 11.938 5.628 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.651 9.030 -0.174 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.623 8.063 -0.679 1.00 0.00 C ATOM 1092 C HIS A 68 -4.321 8.611 -1.921 1.00 0.00 C ATOM 1093 O HIS A 68 -4.938 9.676 -1.885 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.676 7.752 0.387 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.018 7.085 1.563 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -4.117 5.721 1.790 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -3.252 7.580 2.589 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.427 5.445 2.913 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -2.880 6.543 3.440 1.00 0.00 N ATOM 0 H HIS A 68 -2.840 9.373 0.768 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.086 7.149 -0.934 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.169 8.671 0.705 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.448 7.103 -0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -2.979 8.617 2.717 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -3.328 4.456 3.336 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -2.312 6.608 4.285 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.208 7.874 -3.026 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.825 8.295 -4.292 1.00 0.00 C ATOM 1109 C CYS A 69 -6.322 8.581 -4.104 1.00 0.00 C ATOM 1110 O CYS A 69 -6.985 7.913 -3.311 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.670 7.211 -5.370 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.956 6.605 -5.468 1.00 0.00 S ATOM 0 H CYS A 69 -3.701 6.990 -3.075 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.313 9.203 -4.610 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.339 6.379 -5.149 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.970 7.613 -6.337 1.00 0.00 H new