USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 392 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 CYS SG : rot 151:sc= 0.576 USER MOD Set 1.2: A 39 CYS SG : rot -59:sc= -0.378 USER MOD Set 1.3: A 41 ASN : amide:sc= -1.63 K(o=-3.3,f=-5.4!) USER MOD Set 1.4: A 66 CYS SG : rot -124:sc= 0.0536 USER MOD Set 1.5: A 69 CYS SG : rot 83:sc= -1.93 USER MOD Set 2.1: A 19 CYS SG : rot -52:sc= 0.749 USER MOD Set 2.2: A 22 CYS SG : rot -40:sc= -1.7 USER MOD Set 2.3: A 44 HIS : no HE2:sc= -6.85! C(o=-9!,f=-13!) USER MOD Set 2.4: A 47 CYS SG : rot -162:sc= -1.24 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 150:sc= 0 (180deg=-0.283) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.94 K(o=-0.94,f=-0.045) USER MOD Single : A 40 HIS : no HD1:sc= -1.31 X(o=-1.3,f=-1.3) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -5.11 K(o=-5.1,f=-17!) USER MOD Single : A 48 HIS : no HE2:sc= -4.68 K(o=-4.7,f=-7.5) USER MOD Single : A 49 LYS NZ :NH3+ -153:sc= -0.152 (180deg=-0.613) USER MOD Single : A 51 GLN : amide:sc= -0.207 K(o=-0.21,f=-2.2!) USER MOD Single : A 53 THR OG1 : rot -160:sc= -0.705 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -4.17! K(o=-4.2!,f=-1.9) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.663 16.078 0.043 1.00 0.00 N ATOM 187 CA LEU A 17 -0.650 15.232 -0.580 1.00 0.00 C ATOM 188 C LEU A 17 0.384 14.775 0.444 1.00 0.00 C ATOM 189 O LEU A 17 1.509 14.425 0.091 1.00 0.00 O ATOM 190 CB LEU A 17 0.041 15.984 -1.719 1.00 0.00 C ATOM 191 CG LEU A 17 0.491 17.411 -1.404 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.723 17.774 -2.218 1.00 0.00 C ATOM 193 CD2 LEU A 17 -0.637 18.397 -1.672 1.00 0.00 C ATOM 0 HA LEU A 17 -1.148 14.350 -0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.913 15.410 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.639 16.018 -2.570 1.00 0.00 H new ATOM 0 HG LEU A 17 0.751 17.465 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.029 18.793 -1.981 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.534 17.086 -1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.491 17.703 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.299 19.408 -1.442 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.928 18.341 -2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.493 18.149 -1.045 1.00 0.00 H new ATOM 205 N ALA A 18 -0.008 14.780 1.715 1.00 0.00 N ATOM 206 CA ALA A 18 0.883 14.363 2.790 1.00 0.00 C ATOM 207 C ALA A 18 0.450 13.022 3.373 1.00 0.00 C ATOM 208 O ALA A 18 -0.743 12.759 3.530 1.00 0.00 O ATOM 209 CB ALA A 18 0.930 15.424 3.879 1.00 0.00 C ATOM 0 H ALA A 18 -0.936 15.068 2.024 1.00 0.00 H new ATOM 0 HA ALA A 18 1.883 14.242 2.373 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.599 15.099 4.675 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.295 16.361 3.458 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.071 15.574 4.285 1.00 0.00 H new ATOM 215 N CYS A 19 1.425 12.178 3.692 1.00 0.00 N ATOM 216 CA CYS A 19 1.144 10.864 4.257 1.00 0.00 C ATOM 217 C CYS A 19 0.441 10.990 5.606 1.00 0.00 C ATOM 218 O CYS A 19 0.138 12.094 6.059 1.00 0.00 O ATOM 219 CB CYS A 19 2.440 10.067 4.419 1.00 0.00 C ATOM 220 SG CYS A 19 3.268 10.312 6.023 1.00 0.00 S ATOM 0 H CYS A 19 2.417 12.381 3.569 1.00 0.00 H new ATOM 0 HA CYS A 19 0.483 10.336 3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.220 9.007 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.128 10.346 3.621 1.00 0.00 H new ATOM 0 HG CYS A 19 3.420 11.584 6.243 1.00 0.00 H new ATOM 225 N VAL A 20 0.184 9.851 6.242 1.00 0.00 N ATOM 226 CA VAL A 20 -0.483 9.834 7.539 1.00 0.00 C ATOM 227 C VAL A 20 0.500 9.505 8.657 1.00 0.00 C ATOM 228 O VAL A 20 0.226 9.753 9.831 1.00 0.00 O ATOM 229 CB VAL A 20 -1.633 8.810 7.564 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.252 7.558 6.790 1.00 0.00 C ATOM 231 CG2 VAL A 20 -2.008 8.467 8.998 1.00 0.00 C ATOM 0 H VAL A 20 0.427 8.929 5.881 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.891 10.832 7.699 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.503 9.255 7.081 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.077 6.847 6.819 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.037 7.822 5.754 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.368 7.107 7.240 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.822 7.742 8.998 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.144 8.042 9.508 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.327 9.371 9.517 1.00 0.00 H new ATOM 241 N VAL A 21 1.647 8.946 8.284 1.00 0.00 N ATOM 242 CA VAL A 21 2.673 8.585 9.255 1.00 0.00 C ATOM 243 C VAL A 21 3.308 9.826 9.871 1.00 0.00 C ATOM 244 O VAL A 21 3.027 10.178 11.017 1.00 0.00 O ATOM 245 CB VAL A 21 3.775 7.722 8.613 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.838 7.362 9.640 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.176 6.469 7.992 1.00 0.00 C ATOM 0 H VAL A 21 1.889 8.733 7.316 1.00 0.00 H new ATOM 0 HA VAL A 21 2.179 8.007 10.037 1.00 0.00 H new ATOM 0 HB VAL A 21 4.250 8.301 7.821 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.608 6.752 9.168 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.288 8.274 10.033 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.381 6.802 10.456 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.969 5.871 7.543 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.674 5.885 8.763 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.456 6.752 7.224 1.00 0.00 H new ATOM 257 N CYS A 22 4.167 10.487 9.102 1.00 0.00 N ATOM 258 CA CYS A 22 4.844 11.691 9.571 1.00 0.00 C ATOM 259 C CYS A 22 4.035 12.938 9.228 1.00 0.00 C ATOM 260 O CYS A 22 4.311 14.027 9.732 1.00 0.00 O ATOM 261 CB CYS A 22 6.240 11.789 8.953 1.00 0.00 C ATOM 262 SG CYS A 22 6.239 12.141 7.165 1.00 0.00 S ATOM 0 H CYS A 22 4.411 10.209 8.151 1.00 0.00 H new ATOM 0 HA CYS A 22 4.937 11.627 10.655 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.799 12.572 9.466 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.770 10.852 9.128 1.00 0.00 H new ATOM 0 HG CYS A 22 5.290 11.464 6.590 1.00 0.00 H new ATOM 267 N ARG A 23 3.035 12.771 8.369 1.00 0.00 N ATOM 268 CA ARG A 23 2.186 13.883 7.958 1.00 0.00 C ATOM 269 C ARG A 23 2.997 14.939 7.212 1.00 0.00 C ATOM 270 O ARG A 23 2.938 16.124 7.537 1.00 0.00 O ATOM 271 CB ARG A 23 1.508 14.512 9.176 1.00 0.00 C ATOM 272 CG ARG A 23 0.543 13.577 9.887 1.00 0.00 C ATOM 273 CD ARG A 23 -0.097 14.248 11.092 1.00 0.00 C ATOM 274 NE ARG A 23 -0.549 13.276 12.083 1.00 0.00 N ATOM 275 CZ ARG A 23 0.250 12.724 12.989 1.00 0.00 C ATOM 276 NH1 ARG A 23 1.535 13.046 13.029 1.00 0.00 N ATOM 277 NH2 ARG A 23 -0.237 11.847 13.858 1.00 0.00 N ATOM 0 H ARG A 23 2.793 11.876 7.944 1.00 0.00 H new ATOM 0 HA ARG A 23 1.421 13.494 7.285 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.274 14.835 9.881 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.969 15.405 8.860 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.234 13.257 9.192 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.073 12.680 10.208 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.620 14.928 11.552 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.943 14.852 10.764 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.533 13.006 12.079 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.913 13.720 12.363 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.146 12.620 13.726 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.225 11.597 13.830 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.377 11.423 14.554 1.00 0.00 H new ATOM 291 N GLN A 24 3.752 14.499 6.210 1.00 0.00 N ATOM 292 CA GLN A 24 4.575 15.406 5.419 1.00 0.00 C ATOM 293 C GLN A 24 4.382 15.155 3.928 1.00 0.00 C ATOM 294 O GLN A 24 3.709 14.205 3.530 1.00 0.00 O ATOM 295 CB GLN A 24 6.051 15.244 5.789 1.00 0.00 C ATOM 296 CG GLN A 24 6.357 15.592 7.237 1.00 0.00 C ATOM 297 CD GLN A 24 7.759 16.139 7.421 1.00 0.00 C ATOM 298 OE1 GLN A 24 8.746 15.455 7.149 1.00 0.00 O ATOM 299 NE2 GLN A 24 7.855 17.379 7.887 1.00 0.00 N ATOM 0 H GLN A 24 3.811 13.521 5.927 1.00 0.00 H new ATOM 0 HA GLN A 24 4.262 16.426 5.641 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.353 14.214 5.600 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.652 15.878 5.137 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.635 16.328 7.591 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.234 14.702 7.855 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.011 17.911 8.100 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.773 17.800 8.032 1.00 0.00 H new ATOM 308 N MET A 25 4.977 16.014 3.106 1.00 0.00 N ATOM 309 CA MET A 25 4.871 15.885 1.658 1.00 0.00 C ATOM 310 C MET A 25 6.233 15.594 1.036 1.00 0.00 C ATOM 311 O MET A 25 6.330 15.257 -0.144 1.00 0.00 O ATOM 312 CB MET A 25 4.283 17.161 1.052 1.00 0.00 C ATOM 313 CG MET A 25 2.948 17.563 1.659 1.00 0.00 C ATOM 314 SD MET A 25 3.135 18.522 3.174 1.00 0.00 S ATOM 315 CE MET A 25 1.502 19.242 3.323 1.00 0.00 C ATOM 0 H MET A 25 5.537 16.807 3.419 1.00 0.00 H new ATOM 0 HA MET A 25 4.206 15.049 1.441 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.993 17.977 1.184 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.157 17.019 -0.021 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.383 18.146 0.932 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.365 16.667 1.871 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.267 19.396 4.376 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.477 20.199 2.802 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.766 18.570 2.882 1.00 0.00 H new ATOM 325 N THR A 26 7.285 15.727 1.839 1.00 0.00 N ATOM 326 CA THR A 26 8.642 15.480 1.367 1.00 0.00 C ATOM 327 C THR A 26 8.731 14.156 0.617 1.00 0.00 C ATOM 328 O THR A 26 8.338 13.111 1.134 1.00 0.00 O ATOM 329 CB THR A 26 9.648 15.465 2.533 1.00 0.00 C ATOM 330 OG1 THR A 26 9.629 16.726 3.212 1.00 0.00 O ATOM 331 CG2 THR A 26 11.054 15.175 2.031 1.00 0.00 C ATOM 0 H THR A 26 7.223 16.004 2.819 1.00 0.00 H new ATOM 0 HA THR A 26 8.894 16.296 0.689 1.00 0.00 H new ATOM 0 HB THR A 26 9.357 14.675 3.225 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.270 16.708 3.953 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.747 15.170 2.872 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.072 14.202 1.540 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.353 15.945 1.320 1.00 0.00 H new ATOM 339 N VAL A 27 9.251 14.207 -0.605 1.00 0.00 N ATOM 340 CA VAL A 27 9.394 13.011 -1.426 1.00 0.00 C ATOM 341 C VAL A 27 10.680 13.055 -2.244 1.00 0.00 C ATOM 342 O VAL A 27 11.473 13.989 -2.122 1.00 0.00 O ATOM 343 CB VAL A 27 8.197 12.839 -2.380 1.00 0.00 C ATOM 344 CG1 VAL A 27 6.941 12.478 -1.602 1.00 0.00 C ATOM 345 CG2 VAL A 27 7.983 14.104 -3.198 1.00 0.00 C ATOM 0 H VAL A 27 9.580 15.064 -1.048 1.00 0.00 H new ATOM 0 HA VAL A 27 9.431 12.162 -0.744 1.00 0.00 H new ATOM 0 HB VAL A 27 8.416 12.022 -3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.106 12.361 -2.293 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.102 11.543 -1.065 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.714 13.271 -0.890 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.134 13.965 -3.867 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.785 14.941 -2.529 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.877 14.313 -3.786 1.00 0.00 H new ATOM 355 N ALA A 28 10.880 12.040 -3.077 1.00 0.00 N ATOM 356 CA ALA A 28 12.069 11.964 -3.918 1.00 0.00 C ATOM 357 C ALA A 28 11.861 10.996 -5.077 1.00 0.00 C ATOM 358 O ALA A 28 10.928 10.192 -5.067 1.00 0.00 O ATOM 359 CB ALA A 28 13.275 11.547 -3.089 1.00 0.00 C ATOM 0 H ALA A 28 10.234 11.258 -3.188 1.00 0.00 H new ATOM 0 HA ALA A 28 12.253 12.954 -4.335 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.156 11.494 -3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.444 12.279 -2.299 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.090 10.569 -2.644 1.00 0.00 H new ATOM 397 N GLN A 32 8.639 8.288 -2.888 1.00 0.00 N ATOM 398 CA GLN A 32 7.410 8.992 -3.233 1.00 0.00 C ATOM 399 C GLN A 32 6.294 8.653 -2.251 1.00 0.00 C ATOM 400 O GLN A 32 6.514 7.951 -1.263 1.00 0.00 O ATOM 401 CB GLN A 32 6.978 8.638 -4.657 1.00 0.00 C ATOM 402 CG GLN A 32 8.059 8.875 -5.698 1.00 0.00 C ATOM 403 CD GLN A 32 7.493 9.251 -7.054 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.411 8.418 -7.957 1.00 0.00 O ATOM 405 NE2 GLN A 32 7.099 10.510 -7.203 1.00 0.00 N ATOM 0 HA GLN A 32 7.606 10.063 -3.176 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.680 7.590 -4.687 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.099 9.227 -4.918 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.722 9.668 -5.353 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.665 7.974 -5.799 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.185 11.167 -6.427 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.710 10.821 -8.093 1.00 0.00 H new ATOM 414 N LEU A 33 5.096 9.156 -2.528 1.00 0.00 N ATOM 415 CA LEU A 33 3.944 8.906 -1.669 1.00 0.00 C ATOM 416 C LEU A 33 3.008 7.879 -2.297 1.00 0.00 C ATOM 417 O LEU A 33 3.090 7.598 -3.493 1.00 0.00 O ATOM 418 CB LEU A 33 3.187 10.210 -1.407 1.00 0.00 C ATOM 419 CG LEU A 33 3.686 11.052 -0.232 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.248 12.499 -0.389 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.183 10.480 1.086 1.00 0.00 C ATOM 0 H LEU A 33 4.897 9.739 -3.341 1.00 0.00 H new ATOM 0 HA LEU A 33 4.308 8.507 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.231 10.820 -2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.138 9.969 -1.236 1.00 0.00 H new ATOM 0 HG LEU A 33 4.776 11.022 -0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.612 13.083 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.658 12.905 -1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.160 12.548 -0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.548 11.092 1.911 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.093 10.479 1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.547 9.459 1.202 1.00 0.00 H new ATOM 433 N VAL A 34 2.117 7.322 -1.483 1.00 0.00 N ATOM 434 CA VAL A 34 1.163 6.327 -1.959 1.00 0.00 C ATOM 435 C VAL A 34 -0.221 6.565 -1.365 1.00 0.00 C ATOM 436 O VAL A 34 -0.351 7.107 -0.268 1.00 0.00 O ATOM 437 CB VAL A 34 1.620 4.898 -1.610 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.862 3.876 -2.443 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.121 4.755 -1.813 1.00 0.00 C ATOM 0 H VAL A 34 2.036 7.543 -0.491 1.00 0.00 H new ATOM 0 HA VAL A 34 1.113 6.430 -3.043 1.00 0.00 H new ATOM 0 HB VAL A 34 1.398 4.711 -0.559 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.199 2.873 -2.182 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.206 3.964 -2.243 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.049 4.058 -3.501 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.427 3.739 -1.562 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.369 4.962 -2.854 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.644 5.461 -1.169 1.00 0.00 H new ATOM 449 N GLU A 35 -1.252 6.156 -2.099 1.00 0.00 N ATOM 450 CA GLU A 35 -2.627 6.326 -1.644 1.00 0.00 C ATOM 451 C GLU A 35 -3.359 4.987 -1.615 1.00 0.00 C ATOM 452 O GLU A 35 -3.454 4.297 -2.630 1.00 0.00 O ATOM 453 CB GLU A 35 -3.370 7.307 -2.552 1.00 0.00 C ATOM 454 CG GLU A 35 -4.867 7.360 -2.295 1.00 0.00 C ATOM 455 CD GLU A 35 -5.654 7.792 -3.517 1.00 0.00 C ATOM 456 OE1 GLU A 35 -5.634 8.999 -3.839 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.290 6.925 -4.151 1.00 0.00 O ATOM 0 H GLU A 35 -1.161 5.705 -3.010 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.601 6.728 -0.631 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.951 8.304 -2.416 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.198 7.028 -3.592 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.212 6.377 -1.974 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.067 8.051 -1.476 1.00 0.00 H new ATOM 464 N CYS A 36 -3.875 4.627 -0.445 1.00 0.00 N ATOM 465 CA CYS A 36 -4.598 3.372 -0.281 1.00 0.00 C ATOM 466 C CYS A 36 -5.906 3.391 -1.068 1.00 0.00 C ATOM 467 O CYS A 36 -6.370 4.448 -1.493 1.00 0.00 O ATOM 468 CB CYS A 36 -4.885 3.113 1.199 1.00 0.00 C ATOM 469 SG CYS A 36 -5.505 1.437 1.555 1.00 0.00 S ATOM 0 H CYS A 36 -3.806 5.187 0.404 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.972 2.568 -0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.971 3.280 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.617 3.841 1.549 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.150 1.089 2.756 1.00 0.00 H new ATOM 474 N GLN A 37 -6.494 2.214 -1.256 1.00 0.00 N ATOM 475 CA GLN A 37 -7.747 2.096 -1.992 1.00 0.00 C ATOM 476 C GLN A 37 -8.919 1.878 -1.039 1.00 0.00 C ATOM 477 O GLN A 37 -10.044 2.287 -1.322 1.00 0.00 O ATOM 478 CB GLN A 37 -7.668 0.943 -2.994 1.00 0.00 C ATOM 479 CG GLN A 37 -6.539 1.088 -4.001 1.00 0.00 C ATOM 480 CD GLN A 37 -6.700 2.309 -4.885 1.00 0.00 C ATOM 481 OE1 GLN A 37 -7.249 2.226 -5.984 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.220 3.452 -4.409 1.00 0.00 N ATOM 0 H GLN A 37 -6.123 1.329 -0.909 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.911 3.028 -2.534 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.540 0.008 -2.449 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.615 0.873 -3.530 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.589 1.151 -3.470 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.497 0.195 -4.625 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.772 3.475 -3.493 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.299 4.307 -4.960 1.00 0.00 H new ATOM 491 N GLU A 38 -8.645 1.231 0.089 1.00 0.00 N ATOM 492 CA GLU A 38 -9.678 0.959 1.082 1.00 0.00 C ATOM 493 C GLU A 38 -9.872 2.156 2.008 1.00 0.00 C ATOM 494 O GLU A 38 -10.947 2.755 2.050 1.00 0.00 O ATOM 495 CB GLU A 38 -9.313 -0.280 1.903 1.00 0.00 C ATOM 496 CG GLU A 38 -10.521 -1.054 2.406 1.00 0.00 C ATOM 497 CD GLU A 38 -11.265 -0.323 3.506 1.00 0.00 C ATOM 498 OE1 GLU A 38 -12.025 0.615 3.187 1.00 0.00 O ATOM 499 OE2 GLU A 38 -11.087 -0.689 4.687 1.00 0.00 O ATOM 0 H GLU A 38 -7.718 0.886 0.338 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.614 0.775 0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.697 -0.941 1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.707 0.025 2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.201 -1.240 1.574 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.196 -2.026 2.776 1.00 0.00 H new ATOM 506 N CYS A 39 -8.824 2.499 2.750 1.00 0.00 N ATOM 507 CA CYS A 39 -8.878 3.624 3.676 1.00 0.00 C ATOM 508 C CYS A 39 -8.639 4.942 2.946 1.00 0.00 C ATOM 509 O CYS A 39 -9.065 6.004 3.403 1.00 0.00 O ATOM 510 CB CYS A 39 -7.839 3.448 4.785 1.00 0.00 C ATOM 511 SG CYS A 39 -6.113 3.524 4.206 1.00 0.00 S ATOM 0 H CYS A 39 -7.927 2.014 2.728 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.873 3.650 4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.993 4.221 5.538 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -8.005 2.488 5.275 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.911 2.593 3.321 1.00 0.00 H new ATOM 516 N HIS A 40 -7.957 4.867 1.807 1.00 0.00 N ATOM 517 CA HIS A 40 -7.662 6.054 1.013 1.00 0.00 C ATOM 518 C HIS A 40 -6.728 6.995 1.767 1.00 0.00 C ATOM 519 O HIS A 40 -6.827 8.215 1.642 1.00 0.00 O ATOM 520 CB HIS A 40 -8.955 6.783 0.648 1.00 0.00 C ATOM 521 CG HIS A 40 -9.926 5.936 -0.115 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.997 5.928 -1.492 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.869 5.065 0.314 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.942 5.089 -1.877 1.00 0.00 C ATOM 525 NE2 HIS A 40 -11.486 4.552 -0.800 1.00 0.00 N ATOM 0 H HIS A 40 -7.599 3.997 1.414 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.164 5.734 0.098 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.433 7.136 1.562 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.710 7.664 0.055 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -11.094 4.819 1.341 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -11.222 4.878 -2.899 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -12.242 3.867 -0.796 1.00 0.00 H new ATOM 534 N ASN A 41 -5.823 6.419 2.552 1.00 0.00 N ATOM 535 CA ASN A 41 -4.872 7.207 3.328 1.00 0.00 C ATOM 536 C ASN A 41 -3.528 7.299 2.611 1.00 0.00 C ATOM 537 O ASN A 41 -3.124 6.373 1.906 1.00 0.00 O ATOM 538 CB ASN A 41 -4.682 6.593 4.716 1.00 0.00 C ATOM 539 CG ASN A 41 -5.886 6.807 5.613 1.00 0.00 C ATOM 540 OD1 ASN A 41 -6.915 6.149 5.457 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.763 7.732 6.558 1.00 0.00 N ATOM 0 H ASN A 41 -5.728 5.410 2.668 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.275 8.214 3.436 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.493 5.524 4.615 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.800 7.029 5.186 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.540 7.921 7.191 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.891 8.253 6.651 1.00 0.00 H new ATOM 548 N LEU A 42 -2.840 8.419 2.798 1.00 0.00 N ATOM 549 CA LEU A 42 -1.540 8.632 2.170 1.00 0.00 C ATOM 550 C LEU A 42 -0.424 8.016 3.007 1.00 0.00 C ATOM 551 O LEU A 42 -0.298 8.301 4.198 1.00 0.00 O ATOM 552 CB LEU A 42 -1.283 10.128 1.978 1.00 0.00 C ATOM 553 CG LEU A 42 -2.191 10.841 0.975 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.884 12.330 0.943 1.00 0.00 C ATOM 555 CD2 LEU A 42 -2.036 10.233 -0.411 1.00 0.00 C ATOM 0 H LEU A 42 -3.160 9.194 3.379 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.550 8.144 1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.385 10.621 2.945 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.249 10.261 1.660 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.225 10.710 1.293 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.539 12.821 0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.047 12.756 1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.845 12.481 0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.690 10.753 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.001 10.332 -0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.306 9.178 -0.378 1.00 0.00 H new ATOM 567 N TYR A 43 0.385 7.172 2.376 1.00 0.00 N ATOM 568 CA TYR A 43 1.491 6.516 3.063 1.00 0.00 C ATOM 569 C TYR A 43 2.780 6.630 2.254 1.00 0.00 C ATOM 570 O TYR A 43 2.863 6.144 1.125 1.00 0.00 O ATOM 571 CB TYR A 43 1.162 5.043 3.313 1.00 0.00 C ATOM 572 CG TYR A 43 0.296 4.815 4.532 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.864 4.610 5.783 1.00 0.00 C ATOM 574 CD2 TYR A 43 -1.089 4.803 4.431 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.077 4.401 6.899 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.884 4.596 5.542 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.296 4.395 6.774 1.00 0.00 C ATOM 578 OH TYR A 43 -2.084 4.187 7.882 1.00 0.00 O ATOM 0 H TYR A 43 0.296 6.926 1.390 1.00 0.00 H new ATOM 0 HA TYR A 43 1.638 7.016 4.020 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.655 4.639 2.437 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.092 4.486 3.429 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.939 4.614 5.885 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.552 4.958 3.468 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.535 4.243 7.864 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.960 4.592 5.447 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.028 4.214 7.622 1.00 0.00 H new ATOM 588 N HIS A 44 3.783 7.276 2.839 1.00 0.00 N ATOM 589 CA HIS A 44 5.069 7.454 2.174 1.00 0.00 C ATOM 590 C HIS A 44 5.734 6.106 1.908 1.00 0.00 C ATOM 591 O HIS A 44 5.886 5.289 2.815 1.00 0.00 O ATOM 592 CB HIS A 44 5.990 8.330 3.024 1.00 0.00 C ATOM 593 CG HIS A 44 5.969 9.776 2.633 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.576 10.782 3.489 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.299 10.382 1.468 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.662 11.945 2.868 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.099 11.730 1.641 1.00 0.00 N ATOM 0 H HIS A 44 3.730 7.685 3.772 1.00 0.00 H new ATOM 0 HA HIS A 44 4.891 7.947 1.218 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.699 8.241 4.071 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.010 7.955 2.944 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.267 10.649 4.452 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.653 9.896 0.571 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.417 12.908 3.292 1.00 0.00 H new ATOM 605 N GLN A 45 6.127 5.883 0.658 1.00 0.00 N ATOM 606 CA GLN A 45 6.774 4.634 0.273 1.00 0.00 C ATOM 607 C GLN A 45 7.733 4.160 1.359 1.00 0.00 C ATOM 608 O GLN A 45 8.018 2.968 1.473 1.00 0.00 O ATOM 609 CB GLN A 45 7.527 4.811 -1.047 1.00 0.00 C ATOM 610 CG GLN A 45 6.637 4.698 -2.275 1.00 0.00 C ATOM 611 CD GLN A 45 7.384 4.189 -3.492 1.00 0.00 C ATOM 612 OE1 GLN A 45 7.557 2.983 -3.669 1.00 0.00 O ATOM 613 NE2 GLN A 45 7.832 5.108 -4.339 1.00 0.00 N ATOM 0 H GLN A 45 6.009 6.550 -0.105 1.00 0.00 H new ATOM 0 HA GLN A 45 5.999 3.878 0.143 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.014 5.786 -1.050 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.315 4.061 -1.110 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.806 4.027 -2.056 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.208 5.675 -2.499 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.666 6.097 -4.153 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.342 4.825 -5.176 1.00 0.00 H new ATOM 622 N ASP A 46 8.229 5.101 2.155 1.00 0.00 N ATOM 623 CA ASP A 46 9.156 4.780 3.234 1.00 0.00 C ATOM 624 C ASP A 46 8.419 4.644 4.562 1.00 0.00 C ATOM 625 O ASP A 46 8.385 3.567 5.159 1.00 0.00 O ATOM 626 CB ASP A 46 10.237 5.857 3.344 1.00 0.00 C ATOM 627 CG ASP A 46 11.178 5.615 4.508 1.00 0.00 C ATOM 628 OD1 ASP A 46 11.980 4.661 4.434 1.00 0.00 O ATOM 629 OD2 ASP A 46 11.114 6.381 5.491 1.00 0.00 O ATOM 0 H ASP A 46 8.004 6.093 2.073 1.00 0.00 H new ATOM 0 HA ASP A 46 9.628 3.825 3.002 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.810 5.888 2.417 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.764 6.832 3.459 1.00 0.00 H new ATOM 634 N CYS A 47 7.829 5.743 5.021 1.00 0.00 N ATOM 635 CA CYS A 47 7.094 5.748 6.280 1.00 0.00 C ATOM 636 C CYS A 47 6.361 4.426 6.487 1.00 0.00 C ATOM 637 O CYS A 47 6.309 3.900 7.600 1.00 0.00 O ATOM 638 CB CYS A 47 6.094 6.907 6.306 1.00 0.00 C ATOM 639 SG CYS A 47 6.868 8.555 6.372 1.00 0.00 S ATOM 0 H CYS A 47 7.846 6.642 4.539 1.00 0.00 H new ATOM 0 HA CYS A 47 7.811 5.877 7.090 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.463 6.849 5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.440 6.789 7.170 1.00 0.00 H new ATOM 0 HG CYS A 47 5.992 9.431 6.766 1.00 0.00 H new ATOM 644 N HIS A 48 5.797 3.893 5.408 1.00 0.00 N ATOM 645 CA HIS A 48 5.068 2.631 5.471 1.00 0.00 C ATOM 646 C HIS A 48 5.987 1.493 5.906 1.00 0.00 C ATOM 647 O HIS A 48 7.205 1.566 5.739 1.00 0.00 O ATOM 648 CB HIS A 48 4.447 2.308 4.112 1.00 0.00 C ATOM 649 CG HIS A 48 3.186 1.504 4.205 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.948 0.386 3.434 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.092 1.661 4.986 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.761 -0.109 3.736 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.221 0.646 4.675 1.00 0.00 N ATOM 0 H HIS A 48 5.831 4.315 4.480 1.00 0.00 H new ATOM 0 HA HIS A 48 4.274 2.736 6.210 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.236 3.240 3.588 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.173 1.761 3.511 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.588 0.001 2.739 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.934 2.440 5.718 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.309 -0.983 3.290 1.00 0.00 H new ATOM 662 N LYS A 49 5.397 0.443 6.467 1.00 0.00 N ATOM 663 CA LYS A 49 6.162 -0.710 6.926 1.00 0.00 C ATOM 664 C LYS A 49 6.902 -1.369 5.767 1.00 0.00 C ATOM 665 O LYS A 49 8.130 -1.334 5.684 1.00 0.00 O ATOM 666 CB LYS A 49 5.236 -1.727 7.597 1.00 0.00 C ATOM 667 CG LYS A 49 5.196 -1.608 9.111 1.00 0.00 C ATOM 668 CD LYS A 49 6.535 -1.969 9.733 1.00 0.00 C ATOM 669 CE LYS A 49 6.794 -1.169 11.000 1.00 0.00 C ATOM 670 NZ LYS A 49 6.901 0.290 10.722 1.00 0.00 N ATOM 0 H LYS A 49 4.391 0.367 6.615 1.00 0.00 H new ATOM 0 HA LYS A 49 6.897 -0.361 7.652 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.227 -1.601 7.204 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.559 -2.733 7.329 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.927 -0.589 9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.421 -2.263 9.508 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.555 -3.034 9.963 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.333 -1.783 9.014 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.988 -1.345 11.712 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.714 -1.518 11.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.500 0.738 11.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.325 0.434 9.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.953 0.718 10.744 1.00 0.00 H new ATOM 684 N PRO A 50 6.141 -1.982 4.849 1.00 0.00 N ATOM 685 CA PRO A 50 6.704 -2.658 3.677 1.00 0.00 C ATOM 686 C PRO A 50 7.298 -1.677 2.671 1.00 0.00 C ATOM 687 O PRO A 50 6.569 -0.944 2.003 1.00 0.00 O ATOM 688 CB PRO A 50 5.499 -3.382 3.071 1.00 0.00 C ATOM 689 CG PRO A 50 4.318 -2.594 3.522 1.00 0.00 C ATOM 690 CD PRO A 50 4.671 -2.063 4.884 1.00 0.00 C ATOM 0 HA PRO A 50 7.526 -3.322 3.946 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.562 -3.414 1.983 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.442 -4.414 3.417 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.104 -1.780 2.829 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.426 -3.218 3.566 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.219 -1.088 5.064 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.324 -2.726 5.676 1.00 0.00 H new ATOM 698 N GLN A 51 8.623 -1.670 2.569 1.00 0.00 N ATOM 699 CA GLN A 51 9.313 -0.778 1.645 1.00 0.00 C ATOM 700 C GLN A 51 8.659 -0.810 0.267 1.00 0.00 C ATOM 701 O GLN A 51 8.868 -1.742 -0.509 1.00 0.00 O ATOM 702 CB GLN A 51 10.787 -1.169 1.531 1.00 0.00 C ATOM 703 CG GLN A 51 11.680 -0.477 2.549 1.00 0.00 C ATOM 704 CD GLN A 51 12.917 -1.286 2.886 1.00 0.00 C ATOM 705 OE1 GLN A 51 13.064 -2.428 2.450 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.817 -0.696 3.664 1.00 0.00 N ATOM 0 H GLN A 51 9.240 -2.272 3.115 1.00 0.00 H new ATOM 0 HA GLN A 51 9.242 0.236 2.038 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.879 -2.248 1.654 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.141 -0.931 0.528 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.981 0.496 2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.111 -0.294 3.460 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.655 0.252 4.003 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.671 -1.191 3.922 1.00 0.00 H new ATOM 715 N VAL A 52 7.865 0.214 -0.029 1.00 0.00 N ATOM 716 CA VAL A 52 7.180 0.303 -1.313 1.00 0.00 C ATOM 717 C VAL A 52 8.161 0.612 -2.439 1.00 0.00 C ATOM 718 O VAL A 52 9.095 1.396 -2.266 1.00 0.00 O ATOM 719 CB VAL A 52 6.085 1.385 -1.291 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.278 1.356 -2.581 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.179 1.201 -0.083 1.00 0.00 C ATOM 0 H VAL A 52 7.680 0.993 0.603 1.00 0.00 H new ATOM 0 HA VAL A 52 6.718 -0.668 -1.493 1.00 0.00 H new ATOM 0 HB VAL A 52 6.565 2.361 -1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.509 2.128 -2.547 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.939 1.540 -3.428 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.807 0.379 -2.694 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.411 1.974 -0.083 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.706 0.220 -0.129 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.770 1.277 0.830 1.00 0.00 H new ATOM 731 N THR A 53 7.944 -0.009 -3.594 1.00 0.00 N ATOM 732 CA THR A 53 8.809 0.199 -4.748 1.00 0.00 C ATOM 733 C THR A 53 8.176 1.167 -5.742 1.00 0.00 C ATOM 734 O THR A 53 7.002 1.517 -5.621 1.00 0.00 O ATOM 735 CB THR A 53 9.115 -1.129 -5.467 1.00 0.00 C ATOM 736 OG1 THR A 53 7.896 -1.752 -5.885 1.00 0.00 O ATOM 737 CG2 THR A 53 9.886 -2.072 -4.555 1.00 0.00 C ATOM 0 H THR A 53 7.176 -0.661 -3.755 1.00 0.00 H new ATOM 0 HA THR A 53 9.740 0.624 -4.373 1.00 0.00 H new ATOM 0 HB THR A 53 9.729 -0.911 -6.341 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.054 -2.706 -6.045 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.091 -3.003 -5.084 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.827 -1.606 -4.262 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.293 -2.283 -3.665 1.00 0.00 H new ATOM 745 N ASP A 54 8.962 1.596 -6.724 1.00 0.00 N ATOM 746 CA ASP A 54 8.478 2.523 -7.740 1.00 0.00 C ATOM 747 C ASP A 54 7.525 1.823 -8.705 1.00 0.00 C ATOM 748 O ASP A 54 6.474 2.359 -9.055 1.00 0.00 O ATOM 749 CB ASP A 54 9.652 3.126 -8.511 1.00 0.00 C ATOM 750 CG ASP A 54 10.638 3.835 -7.604 1.00 0.00 C ATOM 751 OD1 ASP A 54 11.037 3.240 -6.580 1.00 0.00 O ATOM 752 OD2 ASP A 54 11.011 4.985 -7.917 1.00 0.00 O ATOM 0 H ASP A 54 9.936 1.317 -6.838 1.00 0.00 H new ATOM 0 HA ASP A 54 7.934 3.323 -7.237 1.00 0.00 H new ATOM 0 HB2 ASP A 54 10.168 2.336 -9.057 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.273 3.830 -9.252 1.00 0.00 H new ATOM 757 N LYS A 55 7.901 0.623 -9.132 1.00 0.00 N ATOM 758 CA LYS A 55 7.082 -0.152 -10.056 1.00 0.00 C ATOM 759 C LYS A 55 5.616 -0.127 -9.636 1.00 0.00 C ATOM 760 O LYS A 55 4.719 -0.238 -10.472 1.00 0.00 O ATOM 761 CB LYS A 55 7.580 -1.598 -10.123 1.00 0.00 C ATOM 762 CG LYS A 55 7.023 -2.484 -9.022 1.00 0.00 C ATOM 763 CD LYS A 55 7.190 -3.957 -9.354 1.00 0.00 C ATOM 764 CE LYS A 55 8.580 -4.457 -8.990 1.00 0.00 C ATOM 765 NZ LYS A 55 8.747 -5.904 -9.295 1.00 0.00 N ATOM 0 H LYS A 55 8.769 0.165 -8.853 1.00 0.00 H new ATOM 0 HA LYS A 55 7.167 0.301 -11.044 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.311 -2.022 -11.090 1.00 0.00 H new ATOM 0 HB3 LYS A 55 8.668 -1.602 -10.065 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.530 -2.262 -8.083 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.966 -2.261 -8.874 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.441 -4.539 -8.817 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.013 -4.113 -10.418 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.327 -3.882 -9.537 1.00 0.00 H new ATOM 0 HE3 LYS A 55 8.761 -4.287 -7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 9.707 -6.206 -9.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 8.051 -6.455 -8.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 8.600 -6.064 -10.312 1.00 0.00 H new ATOM 779 N GLU A 56 5.380 0.021 -8.336 1.00 0.00 N ATOM 780 CA GLU A 56 4.022 0.061 -7.806 1.00 0.00 C ATOM 781 C GLU A 56 3.380 1.422 -8.058 1.00 0.00 C ATOM 782 O GLU A 56 2.473 1.551 -8.882 1.00 0.00 O ATOM 783 CB GLU A 56 4.026 -0.243 -6.307 1.00 0.00 C ATOM 784 CG GLU A 56 4.032 -1.729 -5.987 1.00 0.00 C ATOM 785 CD GLU A 56 3.969 -2.005 -4.498 1.00 0.00 C ATOM 786 OE1 GLU A 56 3.181 -1.332 -3.801 1.00 0.00 O ATOM 787 OE2 GLU A 56 4.709 -2.895 -4.028 1.00 0.00 O ATOM 0 H GLU A 56 6.111 0.115 -7.631 1.00 0.00 H new ATOM 0 HA GLU A 56 3.436 -0.700 -8.322 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.901 0.221 -5.853 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.149 0.215 -5.850 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.183 -2.206 -6.477 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.934 -2.182 -6.399 1.00 0.00 H new ATOM 794 N VAL A 57 3.856 2.436 -7.343 1.00 0.00 N ATOM 795 CA VAL A 57 3.330 3.788 -7.488 1.00 0.00 C ATOM 796 C VAL A 57 3.138 4.148 -8.957 1.00 0.00 C ATOM 797 O VAL A 57 2.290 4.971 -9.300 1.00 0.00 O ATOM 798 CB VAL A 57 4.261 4.826 -6.834 1.00 0.00 C ATOM 799 CG1 VAL A 57 4.419 4.540 -5.348 1.00 0.00 C ATOM 800 CG2 VAL A 57 5.613 4.842 -7.530 1.00 0.00 C ATOM 0 H VAL A 57 4.606 2.347 -6.657 1.00 0.00 H new ATOM 0 HA VAL A 57 2.364 3.808 -6.983 1.00 0.00 H new ATOM 0 HB VAL A 57 3.811 5.813 -6.943 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.080 5.283 -4.903 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.444 4.585 -4.863 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.846 3.547 -5.212 1.00 0.00 H new ATOM 0 HG21 VAL A 57 6.258 5.581 -7.055 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.073 3.857 -7.454 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.478 5.100 -8.581 1.00 0.00 H new ATOM 810 N ASN A 58 3.933 3.526 -9.822 1.00 0.00 N ATOM 811 CA ASN A 58 3.851 3.780 -11.256 1.00 0.00 C ATOM 812 C ASN A 58 2.599 3.143 -11.851 1.00 0.00 C ATOM 813 O ASN A 58 1.822 3.803 -12.541 1.00 0.00 O ATOM 814 CB ASN A 58 5.096 3.242 -11.962 1.00 0.00 C ATOM 815 CG ASN A 58 6.373 3.883 -11.453 1.00 0.00 C ATOM 816 OD1 ASN A 58 6.420 5.088 -11.206 1.00 0.00 O ATOM 817 ND2 ASN A 58 7.416 3.077 -11.293 1.00 0.00 N ATOM 0 H ASN A 58 4.641 2.842 -9.555 1.00 0.00 H new ATOM 0 HA ASN A 58 3.794 4.858 -11.406 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.153 2.163 -11.820 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.007 3.418 -13.034 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.302 3.451 -10.953 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.331 2.084 -11.510 1.00 0.00 H new ATOM 824 N ASP A 59 2.410 1.857 -11.578 1.00 0.00 N ATOM 825 CA ASP A 59 1.252 1.130 -12.085 1.00 0.00 C ATOM 826 C ASP A 59 -0.040 1.872 -11.761 1.00 0.00 C ATOM 827 O ASP A 59 -0.486 1.921 -10.614 1.00 0.00 O ATOM 828 CB ASP A 59 1.208 -0.279 -11.492 1.00 0.00 C ATOM 829 CG ASP A 59 2.018 -1.274 -12.300 1.00 0.00 C ATOM 830 OD1 ASP A 59 1.497 -1.775 -13.319 1.00 0.00 O ATOM 831 OD2 ASP A 59 3.173 -1.550 -11.915 1.00 0.00 O ATOM 0 H ASP A 59 3.044 1.296 -11.008 1.00 0.00 H new ATOM 0 HA ASP A 59 1.346 1.057 -13.169 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.587 -0.252 -10.470 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.173 -0.616 -11.440 1.00 0.00 H new ATOM 836 N PRO A 60 -0.657 2.466 -12.793 1.00 0.00 N ATOM 837 CA PRO A 60 -1.907 3.218 -12.642 1.00 0.00 C ATOM 838 C PRO A 60 -3.093 2.313 -12.327 1.00 0.00 C ATOM 839 O PRO A 60 -4.086 2.755 -11.750 1.00 0.00 O ATOM 840 CB PRO A 60 -2.088 3.881 -14.010 1.00 0.00 C ATOM 841 CG PRO A 60 -1.348 3.003 -14.959 1.00 0.00 C ATOM 842 CD PRO A 60 -0.182 2.449 -14.187 1.00 0.00 C ATOM 0 HA PRO A 60 -1.861 3.924 -11.813 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.142 3.954 -14.278 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.687 4.895 -14.014 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -1.987 2.201 -15.329 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.008 3.566 -15.828 1.00 0.00 H new ATOM 0 HD2 PRO A 60 0.073 1.440 -14.512 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.711 3.060 -14.315 1.00 0.00 H new ATOM 850 N ARG A 61 -2.982 1.045 -12.710 1.00 0.00 N ATOM 851 CA ARG A 61 -4.047 0.079 -12.469 1.00 0.00 C ATOM 852 C ARG A 61 -3.657 -0.894 -11.359 1.00 0.00 C ATOM 853 O ARG A 61 -4.111 -2.038 -11.334 1.00 0.00 O ATOM 854 CB ARG A 61 -4.364 -0.694 -13.751 1.00 0.00 C ATOM 855 CG ARG A 61 -3.137 -1.287 -14.424 1.00 0.00 C ATOM 856 CD ARG A 61 -3.004 -2.773 -14.131 1.00 0.00 C ATOM 857 NE ARG A 61 -1.636 -3.249 -14.320 1.00 0.00 N ATOM 858 CZ ARG A 61 -1.308 -4.534 -14.385 1.00 0.00 C ATOM 859 NH1 ARG A 61 -2.243 -5.467 -14.278 1.00 0.00 N ATOM 860 NH2 ARG A 61 -0.041 -4.888 -14.559 1.00 0.00 N ATOM 0 H ARG A 61 -2.166 0.663 -13.188 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.935 0.626 -12.154 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -5.063 -1.497 -13.518 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.866 -0.028 -14.452 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -3.201 -1.132 -15.501 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -2.244 -0.766 -14.079 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.318 -2.970 -13.106 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -3.675 -3.332 -14.783 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.892 -2.556 -14.407 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -3.218 -5.199 -14.145 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.988 -6.453 -14.328 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.681 -4.173 -14.643 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.210 -5.875 -14.609 1.00 0.00 H new ATOM 874 N LEU A 62 -2.812 -0.431 -10.444 1.00 0.00 N ATOM 875 CA LEU A 62 -2.360 -1.260 -9.332 1.00 0.00 C ATOM 876 C LEU A 62 -3.184 -0.985 -8.078 1.00 0.00 C ATOM 877 O LEU A 62 -3.587 0.150 -7.823 1.00 0.00 O ATOM 878 CB LEU A 62 -0.879 -1.004 -9.049 1.00 0.00 C ATOM 879 CG LEU A 62 -0.374 -1.436 -7.672 1.00 0.00 C ATOM 880 CD1 LEU A 62 0.130 -2.870 -7.714 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.721 -0.498 -7.186 1.00 0.00 C ATOM 0 H LEU A 62 -2.426 0.513 -10.450 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.495 -2.305 -9.611 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.290 -1.520 -9.808 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.686 0.062 -9.166 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.206 -1.385 -6.969 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.485 -3.160 -6.725 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.681 -3.532 -8.017 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.948 -2.947 -8.430 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.068 -0.821 -6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.554 -0.516 -7.889 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.327 0.516 -7.116 1.00 0.00 H new ATOM 893 N VAL A 63 -3.430 -2.032 -7.297 1.00 0.00 N ATOM 894 CA VAL A 63 -4.203 -1.904 -6.067 1.00 0.00 C ATOM 895 C VAL A 63 -3.297 -1.943 -4.842 1.00 0.00 C ATOM 896 O VAL A 63 -2.766 -2.994 -4.483 1.00 0.00 O ATOM 897 CB VAL A 63 -5.258 -3.020 -5.948 1.00 0.00 C ATOM 898 CG1 VAL A 63 -6.014 -2.902 -4.634 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.215 -2.976 -7.130 1.00 0.00 C ATOM 0 H VAL A 63 -3.105 -2.979 -7.494 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.709 -0.940 -6.110 1.00 0.00 H new ATOM 0 HB VAL A 63 -4.747 -3.983 -5.960 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -6.755 -3.699 -4.568 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -5.314 -2.987 -3.803 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.516 -1.935 -4.588 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -6.954 -3.771 -7.030 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -6.721 -2.011 -7.152 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -5.656 -3.114 -8.056 1.00 0.00 H new ATOM 909 N TRP A 64 -3.125 -0.791 -4.203 1.00 0.00 N ATOM 910 CA TRP A 64 -2.283 -0.694 -3.016 1.00 0.00 C ATOM 911 C TRP A 64 -3.130 -0.677 -1.748 1.00 0.00 C ATOM 912 O TRP A 64 -4.116 0.054 -1.659 1.00 0.00 O ATOM 913 CB TRP A 64 -1.417 0.565 -3.083 1.00 0.00 C ATOM 914 CG TRP A 64 -0.254 0.537 -2.137 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.928 -0.125 -2.312 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.163 1.197 -0.870 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.748 0.084 -1.229 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.102 0.892 -0.332 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.026 2.018 -0.140 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.522 1.379 0.903 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.608 2.500 1.086 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.656 2.180 1.598 1.00 0.00 C ATOM 0 H TRP A 64 -3.557 0.088 -4.487 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.636 -1.571 -2.986 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.046 0.688 -4.100 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.035 1.435 -2.862 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.181 -0.724 -3.174 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.686 -0.300 -1.112 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.002 2.271 -0.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.496 1.134 1.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.268 3.135 1.659 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.953 2.573 2.559 1.00 0.00 H new ATOM 933 N TYR A 65 -2.738 -1.487 -0.771 1.00 0.00 N ATOM 934 CA TYR A 65 -3.463 -1.567 0.492 1.00 0.00 C ATOM 935 C TYR A 65 -2.510 -1.440 1.676 1.00 0.00 C ATOM 936 O TYR A 65 -1.631 -2.280 1.874 1.00 0.00 O ATOM 937 CB TYR A 65 -4.232 -2.886 0.580 1.00 0.00 C ATOM 938 CG TYR A 65 -5.503 -2.902 -0.239 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.430 -1.872 -0.140 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.776 -3.948 -1.112 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.593 -1.883 -0.886 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.936 -3.967 -1.863 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.841 -2.933 -1.746 1.00 0.00 C ATOM 944 OH TYR A 65 -8.997 -2.947 -2.492 1.00 0.00 O ATOM 0 H TYR A 65 -1.923 -2.097 -0.829 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.171 -0.739 0.529 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.585 -3.697 0.247 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.479 -3.084 1.623 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.238 -1.048 0.532 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.070 -4.760 -1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.304 -1.075 -0.796 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.133 -4.787 -2.538 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.018 -3.754 -3.047 1.00 0.00 H new ATOM 954 N CYS A 66 -2.690 -0.384 2.462 1.00 0.00 N ATOM 955 CA CYS A 66 -1.848 -0.145 3.628 1.00 0.00 C ATOM 956 C CYS A 66 -2.092 -1.203 4.701 1.00 0.00 C ATOM 957 O CYS A 66 -3.216 -1.671 4.881 1.00 0.00 O ATOM 958 CB CYS A 66 -2.116 1.248 4.200 1.00 0.00 C ATOM 959 SG CYS A 66 -3.678 1.385 5.126 1.00 0.00 S ATOM 0 H CYS A 66 -3.412 0.321 2.312 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.807 -0.206 3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.291 1.524 4.857 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.127 1.969 3.382 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.403 2.336 4.616 1.00 0.00 H new ATOM 964 N ALA A 67 -1.032 -1.572 5.412 1.00 0.00 N ATOM 965 CA ALA A 67 -1.131 -2.572 6.468 1.00 0.00 C ATOM 966 C ALA A 67 -2.427 -2.412 7.255 1.00 0.00 C ATOM 967 O ALA A 67 -3.229 -3.341 7.343 1.00 0.00 O ATOM 968 CB ALA A 67 0.070 -2.476 7.399 1.00 0.00 C ATOM 0 H ALA A 67 -0.095 -1.193 5.276 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.139 -3.558 6.003 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.016 -3.228 8.183 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.985 -2.647 6.832 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.103 -1.484 7.850 1.00 0.00 H new ATOM 974 N ARG A 68 -2.624 -1.228 7.827 1.00 0.00 N ATOM 975 CA ARG A 68 -3.823 -0.948 8.609 1.00 0.00 C ATOM 976 C ARG A 68 -5.025 -1.705 8.052 1.00 0.00 C ATOM 977 O ARG A 68 -5.838 -2.241 8.805 1.00 0.00 O ATOM 978 CB ARG A 68 -4.112 0.554 8.618 1.00 0.00 C ATOM 979 CG ARG A 68 -3.447 1.296 9.765 1.00 0.00 C ATOM 980 CD ARG A 68 -4.291 1.239 11.029 1.00 0.00 C ATOM 981 NE ARG A 68 -3.786 2.136 12.065 1.00 0.00 N ATOM 982 CZ ARG A 68 -4.212 2.118 13.324 1.00 0.00 C ATOM 983 NH1 ARG A 68 -5.145 1.254 13.699 1.00 0.00 N ATOM 984 NH2 ARG A 68 -3.704 2.966 14.209 1.00 0.00 N ATOM 0 H ARG A 68 -1.970 -0.448 7.764 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.646 -1.283 9.631 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.777 0.985 7.675 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.190 0.708 8.674 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.467 0.862 9.961 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.284 2.336 9.481 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.321 1.505 10.790 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.306 0.218 11.409 1.00 0.00 H new ATOM 0 HE ARG A 68 -3.067 2.813 11.809 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -5.538 0.601 13.021 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -5.470 1.242 14.666 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -2.986 3.632 13.923 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -4.031 2.952 15.175 1.00 0.00 H new ATOM 998 N CYS A 69 -5.130 -1.745 6.728 1.00 0.00 N ATOM 999 CA CYS A 69 -6.232 -2.435 6.068 1.00 0.00 C ATOM 1000 C CYS A 69 -5.908 -3.913 5.869 1.00 0.00 C ATOM 1001 O CYS A 69 -6.707 -4.787 6.207 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.536 -1.782 4.719 1.00 0.00 C ATOM 1003 SG CYS A 69 -7.209 -0.094 4.844 1.00 0.00 S ATOM 0 H CYS A 69 -4.465 -1.307 6.091 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.111 -2.357 6.708 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.621 -1.754 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.247 -2.406 4.178 1.00 0.00 H new ATOM 0 HG CYS A 69 -6.233 0.753 4.986 1.00 0.00 H new ATOM 1008 N THR A 70 -4.729 -4.185 5.319 1.00 0.00 N ATOM 1009 CA THR A 70 -4.298 -5.556 5.074 1.00 0.00 C ATOM 1010 C THR A 70 -4.569 -6.442 6.285 1.00 0.00 C ATOM 1011 O THR A 70 -5.025 -7.577 6.145 1.00 0.00 O ATOM 1012 CB THR A 70 -2.798 -5.621 4.731 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.496 -4.697 3.679 1.00 0.00 O ATOM 1014 CG2 THR A 70 -2.399 -7.027 4.308 1.00 0.00 C ATOM 0 H THR A 70 -4.055 -3.474 5.035 1.00 0.00 H new ATOM 0 HA THR A 70 -4.874 -5.921 4.223 1.00 0.00 H new ATOM 0 HB THR A 70 -2.232 -5.353 5.623 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.540 -4.743 3.468 1.00 0.00 H new ATOM 0 HG21 THR A 70 -1.335 -7.048 4.071 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.603 -7.723 5.121 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.973 -7.319 3.428 1.00 0.00 H new