USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=15 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 161:sc= -0.0824 USER MOD Set 1.2: A 39 CYS SG : rot -55:sc= -0.174 USER MOD Set 1.3: A 41 ASN : amide:sc= -1.06 K(o=-2.3,f=-8!) USER MOD Set 1.4: A 66 CYS SG : rot -121:sc= 0.114 USER MOD Set 1.5: A 69 CYS SG : rot 80:sc= -1.11 USER MOD Set 2.1: A 19 CYS SG : rot -106:sc= 0.443 USER MOD Set 2.2: A 22 CYS SG : rot 151:sc= -2.28 USER MOD Set 2.3: A 44 HIS : no HD1:sc= -6.37! C(o=-9.3!,f=-13!) USER MOD Set 2.4: A 47 CYS SG : rot -165:sc= -1.13 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 25 MET CE :methyl -165:sc= -0.0477 (180deg=-0.358) 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= -5.62! C(o=-5.6!,f=-4.4!) USER MOD Single : A 40 HIS : no HD1:sc= -0.401 X(o=-0.4,f=-0.42) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -3.1 K(o=-3.1,f=-2.2!) USER MOD Single : A 48 HIS : no HE2:sc= -5.72 K(o=-5.7,f=-9.6!) USER MOD Single : A 49 LYS NZ :NH3+ -155:sc= -0.131 (180deg=-0.711) USER MOD Single : A 51 GLN : amide:sc=-0.000361 K(o=-0.00036,f=-0.58) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0396 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -1.59! X(o=-1.6!,f=-1.3) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.0107 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.00489 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.234 16.472 0.197 1.00 0.00 N ATOM 187 CA LEU A 17 -0.606 15.290 -0.384 1.00 0.00 C ATOM 188 C LEU A 17 0.399 14.676 0.584 1.00 0.00 C ATOM 189 O LEU A 17 1.275 13.911 0.182 1.00 0.00 O ATOM 190 CB LEU A 17 0.089 15.652 -1.698 1.00 0.00 C ATOM 191 CG LEU A 17 1.239 16.655 -1.595 1.00 0.00 C ATOM 192 CD1 LEU A 17 2.546 15.938 -1.292 1.00 0.00 C ATOM 193 CD2 LEU A 17 1.357 17.465 -2.878 1.00 0.00 C ATOM 0 HA LEU A 17 -1.386 14.555 -0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.472 14.736 -2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.658 16.055 -2.382 1.00 0.00 H new ATOM 0 HG LEU A 17 1.026 17.341 -0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.353 16.667 -1.222 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.457 15.404 -0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.766 15.229 -2.090 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.180 18.173 -2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.547 16.794 -3.716 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.428 18.009 -3.052 1.00 0.00 H new ATOM 205 N ALA A 18 0.265 15.014 1.862 1.00 0.00 N ATOM 206 CA ALA A 18 1.159 14.493 2.888 1.00 0.00 C ATOM 207 C ALA A 18 0.669 13.146 3.410 1.00 0.00 C ATOM 208 O ALA A 18 -0.535 12.900 3.488 1.00 0.00 O ATOM 209 CB ALA A 18 1.288 15.488 4.031 1.00 0.00 C ATOM 0 H ALA A 18 -0.455 15.647 2.212 1.00 0.00 H new ATOM 0 HA ALA A 18 2.141 14.344 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.959 15.085 4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.691 16.427 3.652 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.307 15.666 4.471 1.00 0.00 H new ATOM 215 N CYS A 19 1.609 12.277 3.766 1.00 0.00 N ATOM 216 CA CYS A 19 1.274 10.954 4.279 1.00 0.00 C ATOM 217 C CYS A 19 0.573 11.057 5.631 1.00 0.00 C ATOM 218 O CYS A 19 0.267 12.152 6.102 1.00 0.00 O ATOM 219 CB CYS A 19 2.537 10.100 4.410 1.00 0.00 C ATOM 220 SG CYS A 19 3.379 10.260 6.017 1.00 0.00 S ATOM 0 H CYS A 19 2.610 12.466 3.709 1.00 0.00 H new ATOM 0 HA CYS A 19 0.594 10.478 3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.273 9.054 4.252 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.233 10.376 3.618 1.00 0.00 H new ATOM 0 HG CYS A 19 4.458 10.970 5.873 1.00 0.00 H new ATOM 225 N VAL A 20 0.323 9.908 6.250 1.00 0.00 N ATOM 226 CA VAL A 20 -0.340 9.867 7.548 1.00 0.00 C ATOM 227 C VAL A 20 0.633 9.465 8.650 1.00 0.00 C ATOM 228 O VAL A 20 0.379 9.694 9.832 1.00 0.00 O ATOM 229 CB VAL A 20 -1.527 8.885 7.542 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.197 7.655 6.711 1.00 0.00 C ATOM 231 CG2 VAL A 20 -1.901 8.494 8.964 1.00 0.00 C ATOM 0 H VAL A 20 0.570 8.993 5.873 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.712 10.873 7.745 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.385 9.381 7.088 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.047 6.972 6.718 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.982 7.956 5.686 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.326 7.154 7.133 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.741 7.800 8.941 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.048 8.016 9.446 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.182 9.386 9.525 1.00 0.00 H new ATOM 241 N VAL A 21 1.751 8.863 8.254 1.00 0.00 N ATOM 242 CA VAL A 21 2.764 8.429 9.208 1.00 0.00 C ATOM 243 C VAL A 21 3.456 9.623 9.856 1.00 0.00 C ATOM 244 O VAL A 21 3.193 9.953 11.013 1.00 0.00 O ATOM 245 CB VAL A 21 3.825 7.539 8.534 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.911 7.155 9.528 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.178 6.300 7.933 1.00 0.00 C ATOM 0 H VAL A 21 1.977 8.665 7.279 1.00 0.00 H new ATOM 0 HA VAL A 21 2.249 7.851 9.975 1.00 0.00 H new ATOM 0 HB VAL A 21 4.289 8.106 7.727 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.651 6.526 9.033 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.394 8.056 9.905 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.467 6.607 10.359 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.943 5.683 7.461 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.685 5.729 8.720 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.442 6.599 7.187 1.00 0.00 H new ATOM 257 N CYS A 22 4.341 10.268 9.104 1.00 0.00 N ATOM 258 CA CYS A 22 5.071 11.426 9.604 1.00 0.00 C ATOM 259 C CYS A 22 4.304 12.715 9.323 1.00 0.00 C ATOM 260 O CYS A 22 4.598 13.762 9.900 1.00 0.00 O ATOM 261 CB CYS A 22 6.459 11.496 8.963 1.00 0.00 C ATOM 262 SG CYS A 22 6.439 11.915 7.190 1.00 0.00 S ATOM 0 H CYS A 22 4.570 10.008 8.145 1.00 0.00 H new ATOM 0 HA CYS A 22 5.181 11.317 10.683 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.056 12.238 9.494 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.956 10.535 9.093 1.00 0.00 H new ATOM 0 HG CYS A 22 7.537 12.537 6.879 1.00 0.00 H new ATOM 267 N ARG A 23 3.320 12.630 8.435 1.00 0.00 N ATOM 268 CA ARG A 23 2.511 13.789 8.077 1.00 0.00 C ATOM 269 C ARG A 23 3.353 14.837 7.354 1.00 0.00 C ATOM 270 O ARG A 23 3.337 16.014 7.714 1.00 0.00 O ATOM 271 CB ARG A 23 1.878 14.402 9.328 1.00 0.00 C ATOM 272 CG ARG A 23 1.069 13.411 10.149 1.00 0.00 C ATOM 273 CD ARG A 23 1.099 13.759 11.629 1.00 0.00 C ATOM 274 NE ARG A 23 0.202 12.910 12.408 1.00 0.00 N ATOM 275 CZ ARG A 23 0.361 12.667 13.704 1.00 0.00 C ATOM 276 NH1 ARG A 23 1.378 13.206 14.363 1.00 0.00 N ATOM 277 NH2 ARG A 23 -0.497 11.883 14.345 1.00 0.00 N ATOM 0 H ARG A 23 3.063 11.770 7.950 1.00 0.00 H new ATOM 0 HA ARG A 23 1.721 13.456 7.405 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.665 14.823 9.954 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.232 15.228 9.030 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.037 13.402 9.797 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.465 12.406 10.002 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.116 13.654 12.006 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.816 14.803 11.762 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.590 12.480 11.931 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.040 13.809 13.875 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.498 13.018 15.358 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.280 11.466 13.842 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.373 11.698 15.340 1.00 0.00 H new ATOM 291 N GLN A 24 4.085 14.400 6.335 1.00 0.00 N ATOM 292 CA GLN A 24 4.934 15.301 5.564 1.00 0.00 C ATOM 293 C GLN A 24 4.669 15.150 4.069 1.00 0.00 C ATOM 294 O GLN A 24 3.945 14.250 3.645 1.00 0.00 O ATOM 295 CB GLN A 24 6.409 15.027 5.862 1.00 0.00 C ATOM 296 CG GLN A 24 6.798 15.301 7.306 1.00 0.00 C ATOM 297 CD GLN A 24 8.272 15.615 7.464 1.00 0.00 C ATOM 298 OE1 GLN A 24 8.763 16.620 6.948 1.00 0.00 O ATOM 299 NE2 GLN A 24 8.988 14.756 8.179 1.00 0.00 N ATOM 0 H GLN A 24 4.108 13.429 6.024 1.00 0.00 H new ATOM 0 HA GLN A 24 4.696 16.324 5.857 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.632 13.987 5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.024 15.642 5.205 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.210 16.137 7.684 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.548 14.433 7.916 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.541 13.936 8.589 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.986 14.916 8.319 1.00 0.00 H new ATOM 308 N MET A 25 5.260 16.038 3.276 1.00 0.00 N ATOM 309 CA MET A 25 5.089 16.003 1.829 1.00 0.00 C ATOM 310 C MET A 25 6.425 15.777 1.128 1.00 0.00 C ATOM 311 O MET A 25 6.481 15.638 -0.094 1.00 0.00 O ATOM 312 CB MET A 25 4.456 17.307 1.337 1.00 0.00 C ATOM 313 CG MET A 25 3.133 17.632 2.011 1.00 0.00 C ATOM 314 SD MET A 25 2.345 19.100 1.321 1.00 0.00 S ATOM 315 CE MET A 25 3.516 20.369 1.799 1.00 0.00 C ATOM 0 H MET A 25 5.861 16.790 3.612 1.00 0.00 H new ATOM 0 HA MET A 25 4.427 15.172 1.587 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.153 18.127 1.509 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.300 17.242 0.260 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.459 16.781 1.910 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.300 17.781 3.078 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.055 21.350 1.686 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.807 20.222 2.839 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.399 20.308 1.163 1.00 0.00 H new ATOM 325 N THR A 26 7.500 15.741 1.910 1.00 0.00 N ATOM 326 CA THR A 26 8.835 15.533 1.364 1.00 0.00 C ATOM 327 C THR A 26 8.924 14.206 0.620 1.00 0.00 C ATOM 328 O THR A 26 8.682 13.144 1.193 1.00 0.00 O ATOM 329 CB THR A 26 9.905 15.560 2.472 1.00 0.00 C ATOM 330 OG1 THR A 26 9.800 16.774 3.225 1.00 0.00 O ATOM 331 CG2 THR A 26 11.301 15.444 1.879 1.00 0.00 C ATOM 0 H THR A 26 7.472 15.853 2.923 1.00 0.00 H new ATOM 0 HA THR A 26 9.023 16.350 0.667 1.00 0.00 H new ATOM 0 HB THR A 26 9.736 14.708 3.131 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.482 16.783 3.928 1.00 0.00 H new ATOM 0 HG21 THR A 26 12.040 15.465 2.680 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.387 14.506 1.331 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.478 16.278 1.200 1.00 0.00 H new ATOM 339 N VAL A 27 9.274 14.274 -0.661 1.00 0.00 N ATOM 340 CA VAL A 27 9.397 13.077 -1.484 1.00 0.00 C ATOM 341 C VAL A 27 10.698 13.088 -2.279 1.00 0.00 C ATOM 342 O VAL A 27 11.494 14.021 -2.173 1.00 0.00 O ATOM 343 CB VAL A 27 8.213 12.942 -2.460 1.00 0.00 C ATOM 344 CG1 VAL A 27 6.971 12.454 -1.728 1.00 0.00 C ATOM 345 CG2 VAL A 27 7.945 14.267 -3.157 1.00 0.00 C ATOM 0 H VAL A 27 9.477 15.145 -1.151 1.00 0.00 H new ATOM 0 HA VAL A 27 9.397 12.225 -0.805 1.00 0.00 H new ATOM 0 HB VAL A 27 8.472 12.204 -3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.145 12.365 -2.433 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.172 11.481 -1.279 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.706 13.166 -0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.106 14.154 -3.843 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.706 15.027 -2.414 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.831 14.570 -3.715 1.00 0.00 H new ATOM 355 N ALA A 28 10.906 12.046 -3.077 1.00 0.00 N ATOM 356 CA ALA A 28 12.109 11.937 -3.893 1.00 0.00 C ATOM 357 C ALA A 28 11.860 11.075 -5.126 1.00 0.00 C ATOM 358 O ALA A 28 10.800 10.465 -5.265 1.00 0.00 O ATOM 359 CB ALA A 28 13.255 11.365 -3.070 1.00 0.00 C ATOM 0 H ALA A 28 10.257 11.265 -3.176 1.00 0.00 H new ATOM 0 HA ALA A 28 12.381 12.937 -4.230 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.147 11.289 -3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.458 12.021 -2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.982 10.375 -2.705 1.00 0.00 H new ATOM 397 N GLN A 32 8.686 8.218 -3.080 1.00 0.00 N ATOM 398 CA GLN A 32 7.485 9.002 -3.343 1.00 0.00 C ATOM 399 C GLN A 32 6.377 8.649 -2.356 1.00 0.00 C ATOM 400 O GLN A 32 6.579 7.852 -1.439 1.00 0.00 O ATOM 401 CB GLN A 32 7.001 8.767 -4.775 1.00 0.00 C ATOM 402 CG GLN A 32 8.039 9.112 -5.832 1.00 0.00 C ATOM 403 CD GLN A 32 7.415 9.580 -7.132 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.299 8.814 -8.089 1.00 0.00 O ATOM 405 NE2 GLN A 32 7.008 10.843 -7.172 1.00 0.00 N ATOM 0 HA GLN A 32 7.735 10.056 -3.219 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.715 7.721 -4.886 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.105 9.363 -4.949 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.698 9.891 -5.448 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.660 8.237 -6.026 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.124 11.442 -6.355 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.579 11.214 -8.020 1.00 0.00 H new ATOM 414 N LEU A 33 5.207 9.247 -2.549 1.00 0.00 N ATOM 415 CA LEU A 33 4.066 8.997 -1.675 1.00 0.00 C ATOM 416 C LEU A 33 3.089 8.020 -2.321 1.00 0.00 C ATOM 417 O LEU A 33 3.073 7.858 -3.542 1.00 0.00 O ATOM 418 CB LEU A 33 3.352 10.309 -1.347 1.00 0.00 C ATOM 419 CG LEU A 33 3.894 11.087 -0.148 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.596 12.571 -0.296 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.305 10.549 1.148 1.00 0.00 C ATOM 0 H LEU A 33 5.023 9.909 -3.303 1.00 0.00 H new ATOM 0 HA LEU A 33 4.438 8.553 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.399 10.954 -2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.299 10.091 -1.167 1.00 0.00 H new ATOM 0 HG LEU A 33 4.976 10.956 -0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.989 13.109 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.067 12.948 -1.204 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.518 12.721 -0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.702 11.115 1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.220 10.648 1.123 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.571 9.498 1.260 1.00 0.00 H new ATOM 433 N VAL A 34 2.274 7.373 -1.495 1.00 0.00 N ATOM 434 CA VAL A 34 1.291 6.414 -1.986 1.00 0.00 C ATOM 435 C VAL A 34 -0.088 6.691 -1.397 1.00 0.00 C ATOM 436 O VAL A 34 -0.208 7.290 -0.330 1.00 0.00 O ATOM 437 CB VAL A 34 1.700 4.968 -1.649 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.933 3.981 -2.515 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.201 4.786 -1.821 1.00 0.00 C ATOM 0 H VAL A 34 2.275 7.495 -0.482 1.00 0.00 H new ATOM 0 HA VAL A 34 1.250 6.529 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 34 1.450 4.771 -0.607 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.235 2.964 -2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.136 4.096 -2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.150 4.174 -3.566 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.473 3.759 -1.579 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.478 5.001 -2.853 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.729 5.468 -1.154 1.00 0.00 H new ATOM 449 N GLU A 35 -1.126 6.248 -2.101 1.00 0.00 N ATOM 450 CA GLU A 35 -2.497 6.449 -1.647 1.00 0.00 C ATOM 451 C GLU A 35 -3.270 5.134 -1.655 1.00 0.00 C ATOM 452 O GLU A 35 -3.426 4.497 -2.697 1.00 0.00 O ATOM 453 CB GLU A 35 -3.206 7.476 -2.533 1.00 0.00 C ATOM 454 CG GLU A 35 -4.672 7.670 -2.186 1.00 0.00 C ATOM 455 CD GLU A 35 -5.411 8.501 -3.216 1.00 0.00 C ATOM 456 OE1 GLU A 35 -5.312 8.182 -4.419 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.088 9.473 -2.819 1.00 0.00 O ATOM 0 H GLU A 35 -1.043 5.748 -2.986 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.463 6.825 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.692 8.433 -2.448 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.126 7.162 -3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.153 6.696 -2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.750 8.153 -1.212 1.00 0.00 H new ATOM 464 N CYS A 36 -3.753 4.731 -0.484 1.00 0.00 N ATOM 465 CA CYS A 36 -4.510 3.492 -0.353 1.00 0.00 C ATOM 466 C CYS A 36 -5.826 3.575 -1.121 1.00 0.00 C ATOM 467 O CYS A 36 -6.296 4.663 -1.450 1.00 0.00 O ATOM 468 CB CYS A 36 -4.784 3.191 1.121 1.00 0.00 C ATOM 469 SG CYS A 36 -5.453 1.524 1.428 1.00 0.00 S ATOM 0 H CYS A 36 -3.633 5.245 0.389 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.913 2.684 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.857 3.308 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.487 3.930 1.507 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.277 1.209 2.677 1.00 0.00 H new ATOM 474 N GLN A 37 -6.415 2.417 -1.402 1.00 0.00 N ATOM 475 CA GLN A 37 -7.676 2.359 -2.130 1.00 0.00 C ATOM 476 C GLN A 37 -8.849 2.166 -1.174 1.00 0.00 C ATOM 477 O GLN A 37 -9.974 2.567 -1.470 1.00 0.00 O ATOM 478 CB GLN A 37 -7.646 1.222 -3.154 1.00 0.00 C ATOM 479 CG GLN A 37 -6.270 0.979 -3.753 1.00 0.00 C ATOM 480 CD GLN A 37 -5.411 2.228 -3.766 1.00 0.00 C ATOM 481 OE1 GLN A 37 -4.309 2.244 -3.215 1.00 0.00 O ATOM 482 NE2 GLN A 37 -5.910 3.284 -4.398 1.00 0.00 N ATOM 0 H GLN A 37 -6.039 1.507 -1.136 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.809 3.307 -2.652 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.992 0.305 -2.677 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.348 1.448 -3.957 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.763 0.200 -3.184 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.382 0.609 -4.772 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.827 3.227 -4.841 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.376 4.152 -4.441 1.00 0.00 H new ATOM 491 N GLU A 38 -8.577 1.550 -0.028 1.00 0.00 N ATOM 492 CA GLU A 38 -9.611 1.304 0.970 1.00 0.00 C ATOM 493 C GLU A 38 -9.756 2.498 1.908 1.00 0.00 C ATOM 494 O GLU A 38 -10.765 3.204 1.882 1.00 0.00 O ATOM 495 CB GLU A 38 -9.284 0.045 1.776 1.00 0.00 C ATOM 496 CG GLU A 38 -10.486 -0.551 2.488 1.00 0.00 C ATOM 497 CD GLU A 38 -11.724 -0.586 1.614 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.700 -1.280 0.576 1.00 0.00 O ATOM 499 OE2 GLU A 38 -12.719 0.082 1.968 1.00 0.00 O ATOM 0 H GLU A 38 -7.650 1.212 0.232 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.556 1.157 0.448 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.860 -0.704 1.107 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.518 0.285 2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.246 -1.564 2.812 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.696 0.030 3.386 1.00 0.00 H new ATOM 506 N CYS A 39 -8.742 2.718 2.738 1.00 0.00 N ATOM 507 CA CYS A 39 -8.755 3.825 3.686 1.00 0.00 C ATOM 508 C CYS A 39 -8.515 5.154 2.975 1.00 0.00 C ATOM 509 O CYS A 39 -8.868 6.217 3.486 1.00 0.00 O ATOM 510 CB CYS A 39 -7.692 3.613 4.766 1.00 0.00 C ATOM 511 SG CYS A 39 -5.981 3.642 4.140 1.00 0.00 S ATOM 0 H CYS A 39 -7.900 2.143 2.773 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.738 3.856 4.155 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.803 4.386 5.526 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.872 2.656 5.256 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.852 2.765 3.189 1.00 0.00 H new ATOM 516 N HIS A 40 -7.912 5.085 1.792 1.00 0.00 N ATOM 517 CA HIS A 40 -7.625 6.281 1.009 1.00 0.00 C ATOM 518 C HIS A 40 -6.665 7.202 1.756 1.00 0.00 C ATOM 519 O HIS A 40 -6.739 8.424 1.633 1.00 0.00 O ATOM 520 CB HIS A 40 -8.920 7.029 0.687 1.00 0.00 C ATOM 521 CG HIS A 40 -9.690 6.430 -0.449 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.607 6.898 -1.744 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.561 5.394 -0.480 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.395 6.177 -2.521 1.00 0.00 C ATOM 525 NE2 HIS A 40 -10.985 5.257 -1.779 1.00 0.00 N ATOM 0 H HIS A 40 -7.613 4.213 1.355 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.152 5.970 0.077 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.552 7.044 1.575 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.682 8.065 0.447 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.866 4.788 0.360 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.534 6.316 -3.583 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.648 4.559 -2.116 1.00 0.00 H new ATOM 534 N ASN A 41 -5.764 6.606 2.532 1.00 0.00 N ATOM 535 CA ASN A 41 -4.790 7.373 3.300 1.00 0.00 C ATOM 536 C ASN A 41 -3.457 7.452 2.563 1.00 0.00 C ATOM 537 O ASN A 41 -3.096 6.546 1.811 1.00 0.00 O ATOM 538 CB ASN A 41 -4.587 6.742 4.679 1.00 0.00 C ATOM 539 CG ASN A 41 -5.806 6.890 5.568 1.00 0.00 C ATOM 540 OD1 ASN A 41 -6.910 6.487 5.199 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.612 7.470 6.747 1.00 0.00 N ATOM 0 H ASN A 41 -5.689 5.595 2.645 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.177 8.385 3.424 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.354 5.684 4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.728 7.205 5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.395 7.597 7.388 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.680 7.789 7.011 1.00 0.00 H new ATOM 548 N LEU A 42 -2.730 8.542 2.783 1.00 0.00 N ATOM 549 CA LEU A 42 -1.435 8.740 2.140 1.00 0.00 C ATOM 550 C LEU A 42 -0.316 8.115 2.966 1.00 0.00 C ATOM 551 O LEU A 42 -0.176 8.398 4.156 1.00 0.00 O ATOM 552 CB LEU A 42 -1.165 10.233 1.942 1.00 0.00 C ATOM 553 CG LEU A 42 -2.023 10.936 0.889 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.668 12.413 0.811 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.851 10.272 -0.469 1.00 0.00 C ATOM 0 H LEU A 42 -3.015 9.302 3.401 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.461 8.249 1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.311 10.738 2.897 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.117 10.360 1.671 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.069 10.850 1.183 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.288 12.897 0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.843 12.881 1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.618 12.521 0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.469 10.785 -1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.805 10.327 -0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.156 9.227 -0.404 1.00 0.00 H new ATOM 567 N TYR A 43 0.481 7.266 2.326 1.00 0.00 N ATOM 568 CA TYR A 43 1.588 6.600 3.002 1.00 0.00 C ATOM 569 C TYR A 43 2.871 6.710 2.183 1.00 0.00 C ATOM 570 O TYR A 43 2.927 6.275 1.033 1.00 0.00 O ATOM 571 CB TYR A 43 1.252 5.128 3.248 1.00 0.00 C ATOM 572 CG TYR A 43 0.395 4.900 4.473 1.00 0.00 C ATOM 573 CD1 TYR A 43 -0.991 4.923 4.389 1.00 0.00 C ATOM 574 CD2 TYR A 43 0.973 4.659 5.713 1.00 0.00 C ATOM 575 CE1 TYR A 43 -1.778 4.715 5.505 1.00 0.00 C ATOM 576 CE2 TYR A 43 0.194 4.449 6.835 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.181 4.478 6.726 1.00 0.00 C ATOM 578 OH TYR A 43 -1.961 4.270 7.840 1.00 0.00 O ATOM 0 H TYR A 43 0.381 7.023 1.340 1.00 0.00 H new ATOM 0 HA TYR A 43 1.746 7.095 3.960 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.735 4.731 2.374 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.179 4.565 3.353 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.462 5.107 3.435 1.00 0.00 H new ATOM 0 HD2 TYR A 43 2.049 4.635 5.802 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.855 4.738 5.422 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.659 4.263 7.792 1.00 0.00 H new ATOM 0 HH TYR A 43 -1.386 4.117 8.618 1.00 0.00 H new ATOM 588 N HIS A 44 3.901 7.296 2.786 1.00 0.00 N ATOM 589 CA HIS A 44 5.185 7.463 2.114 1.00 0.00 C ATOM 590 C HIS A 44 5.820 6.110 1.811 1.00 0.00 C ATOM 591 O HIS A 44 5.947 5.262 2.694 1.00 0.00 O ATOM 592 CB HIS A 44 6.130 8.302 2.976 1.00 0.00 C ATOM 593 CG HIS A 44 6.151 9.752 2.605 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.702 10.751 3.444 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.571 10.372 1.477 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.845 11.921 2.848 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.370 11.719 1.653 1.00 0.00 N ATOM 0 H HIS A 44 3.872 7.663 3.737 1.00 0.00 H new ATOM 0 HA HIS A 44 5.009 7.981 1.171 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.835 8.207 4.021 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.139 7.899 2.891 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.987 9.896 0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.578 12.880 3.267 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.590 12.445 0.972 1.00 0.00 H new ATOM 605 N GLN A 45 6.216 5.914 0.557 1.00 0.00 N ATOM 606 CA GLN A 45 6.837 4.663 0.139 1.00 0.00 C ATOM 607 C GLN A 45 7.776 4.133 1.218 1.00 0.00 C ATOM 608 O GLN A 45 8.029 2.931 1.298 1.00 0.00 O ATOM 609 CB GLN A 45 7.605 4.862 -1.169 1.00 0.00 C ATOM 610 CG GLN A 45 6.708 4.952 -2.393 1.00 0.00 C ATOM 611 CD GLN A 45 7.482 4.847 -3.692 1.00 0.00 C ATOM 612 OE1 GLN A 45 8.599 4.329 -3.723 1.00 0.00 O ATOM 613 NE2 GLN A 45 6.892 5.340 -4.775 1.00 0.00 N ATOM 0 H GLN A 45 6.118 6.605 -0.186 1.00 0.00 H new ATOM 0 HA GLN A 45 6.046 3.930 -0.020 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.200 5.773 -1.097 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.303 4.035 -1.300 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.964 4.157 -2.353 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.166 5.897 -2.373 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.965 5.761 -4.704 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.365 5.298 -5.678 1.00 0.00 H new ATOM 622 N ASP A 46 8.289 5.038 2.044 1.00 0.00 N ATOM 623 CA ASP A 46 9.200 4.661 3.119 1.00 0.00 C ATOM 624 C ASP A 46 8.449 4.504 4.438 1.00 0.00 C ATOM 625 O ASP A 46 8.402 3.416 5.012 1.00 0.00 O ATOM 626 CB ASP A 46 10.305 5.707 3.270 1.00 0.00 C ATOM 627 CG ASP A 46 11.441 5.227 4.151 1.00 0.00 C ATOM 628 OD1 ASP A 46 11.962 4.120 3.897 1.00 0.00 O ATOM 629 OD2 ASP A 46 11.810 5.957 5.094 1.00 0.00 O ATOM 0 H ASP A 46 8.090 6.037 1.990 1.00 0.00 H new ATOM 0 HA ASP A 46 9.650 3.702 2.861 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.696 5.963 2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.883 6.619 3.692 1.00 0.00 H new ATOM 634 N CYS A 47 7.863 5.598 4.913 1.00 0.00 N ATOM 635 CA CYS A 47 7.115 5.583 6.165 1.00 0.00 C ATOM 636 C CYS A 47 6.367 4.264 6.336 1.00 0.00 C ATOM 637 O CYS A 47 6.319 3.703 7.431 1.00 0.00 O ATOM 638 CB CYS A 47 6.127 6.751 6.207 1.00 0.00 C ATOM 639 SG CYS A 47 6.914 8.384 6.389 1.00 0.00 S ATOM 0 H CYS A 47 7.892 6.506 4.450 1.00 0.00 H new ATOM 0 HA CYS A 47 7.826 5.687 6.985 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.535 6.745 5.292 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.435 6.598 7.036 1.00 0.00 H new ATOM 0 HG CYS A 47 6.018 9.262 6.732 1.00 0.00 H new ATOM 644 N HIS A 48 5.786 3.773 5.246 1.00 0.00 N ATOM 645 CA HIS A 48 5.042 2.520 5.275 1.00 0.00 C ATOM 646 C HIS A 48 5.944 1.361 5.688 1.00 0.00 C ATOM 647 O HIS A 48 7.162 1.417 5.515 1.00 0.00 O ATOM 648 CB HIS A 48 4.424 2.237 3.905 1.00 0.00 C ATOM 649 CG HIS A 48 3.147 1.457 3.973 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.907 0.338 3.204 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.037 1.640 4.726 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.704 -0.133 3.480 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.155 0.639 4.401 1.00 0.00 N ATOM 0 H HIS A 48 5.816 4.224 4.332 1.00 0.00 H new ATOM 0 HA HIS A 48 4.245 2.617 6.012 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.235 3.183 3.398 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.143 1.688 3.298 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.557 -0.063 2.528 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.875 2.427 5.448 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.247 -1.002 3.029 1.00 0.00 H new ATOM 662 N LYS A 49 5.340 0.312 6.236 1.00 0.00 N ATOM 663 CA LYS A 49 6.088 -0.860 6.674 1.00 0.00 C ATOM 664 C LYS A 49 6.846 -1.488 5.509 1.00 0.00 C ATOM 665 O LYS A 49 8.075 -1.449 5.443 1.00 0.00 O ATOM 666 CB LYS A 49 5.142 -1.890 7.296 1.00 0.00 C ATOM 667 CG LYS A 49 5.073 -1.815 8.811 1.00 0.00 C ATOM 668 CD LYS A 49 4.516 -3.097 9.408 1.00 0.00 C ATOM 669 CE LYS A 49 2.996 -3.070 9.466 1.00 0.00 C ATOM 670 NZ LYS A 49 2.494 -1.988 10.358 1.00 0.00 N ATOM 0 H LYS A 49 4.333 0.250 6.387 1.00 0.00 H new ATOM 0 HA LYS A 49 6.811 -0.540 7.424 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.142 -1.746 6.887 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.464 -2.890 7.004 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.069 -1.628 9.213 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.447 -0.973 9.106 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.843 -3.949 8.813 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.917 -3.237 10.412 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.597 -2.927 8.462 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.629 -4.033 9.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.548 -2.239 10.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.143 -1.872 11.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.439 -1.096 9.825 1.00 0.00 H new ATOM 684 N PRO A 50 6.098 -2.081 4.566 1.00 0.00 N ATOM 685 CA PRO A 50 6.679 -2.727 3.385 1.00 0.00 C ATOM 686 C PRO A 50 7.283 -1.720 2.412 1.00 0.00 C ATOM 687 O PRO A 50 6.567 -0.929 1.800 1.00 0.00 O ATOM 688 CB PRO A 50 5.484 -3.437 2.746 1.00 0.00 C ATOM 689 CG PRO A 50 4.295 -2.663 3.201 1.00 0.00 C ATOM 690 CD PRO A 50 4.628 -2.165 4.580 1.00 0.00 C ATOM 0 HA PRO A 50 7.499 -3.395 3.648 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.561 -3.441 1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.425 -4.478 3.065 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.088 -1.833 2.526 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.404 -3.290 3.217 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.172 -1.195 4.778 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.272 -2.848 5.351 1.00 0.00 H new ATOM 698 N GLN A 51 8.605 -1.756 2.275 1.00 0.00 N ATOM 699 CA GLN A 51 9.305 -0.846 1.376 1.00 0.00 C ATOM 700 C GLN A 51 8.632 -0.808 0.008 1.00 0.00 C ATOM 701 O GLN A 51 8.783 -1.729 -0.795 1.00 0.00 O ATOM 702 CB GLN A 51 10.767 -1.268 1.227 1.00 0.00 C ATOM 703 CG GLN A 51 11.682 -0.679 2.289 1.00 0.00 C ATOM 704 CD GLN A 51 12.890 -1.551 2.568 1.00 0.00 C ATOM 705 OE1 GLN A 51 13.294 -2.358 1.730 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.474 -1.394 3.750 1.00 0.00 N ATOM 0 H GLN A 51 9.212 -2.405 2.775 1.00 0.00 H new ATOM 0 HA GLN A 51 9.265 0.154 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.829 -2.355 1.269 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.125 -0.966 0.243 1.00 0.00 H new ATOM 0 HG2 GLN A 51 12.017 0.307 1.968 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.119 -0.539 3.212 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.106 -0.713 4.414 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.291 -1.954 3.994 1.00 0.00 H new ATOM 715 N VAL A 52 7.888 0.262 -0.250 1.00 0.00 N ATOM 716 CA VAL A 52 7.192 0.421 -1.522 1.00 0.00 C ATOM 717 C VAL A 52 8.151 0.860 -2.622 1.00 0.00 C ATOM 718 O VAL A 52 8.931 1.797 -2.446 1.00 0.00 O ATOM 719 CB VAL A 52 6.049 1.448 -1.412 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.250 1.498 -2.705 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.149 1.119 -0.231 1.00 0.00 C ATOM 0 H VAL A 52 7.751 1.032 0.405 1.00 0.00 H new ATOM 0 HA VAL A 52 6.773 -0.552 -1.777 1.00 0.00 H new ATOM 0 HB VAL A 52 6.484 2.433 -1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.447 2.229 -2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.906 1.786 -3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.824 0.515 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.347 1.855 -0.169 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.720 0.126 -0.366 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.733 1.140 0.689 1.00 0.00 H new ATOM 731 N THR A 53 8.089 0.176 -3.761 1.00 0.00 N ATOM 732 CA THR A 53 8.952 0.494 -4.892 1.00 0.00 C ATOM 733 C THR A 53 8.351 1.603 -5.748 1.00 0.00 C ATOM 734 O THR A 53 7.304 2.159 -5.415 1.00 0.00 O ATOM 735 CB THR A 53 9.201 -0.743 -5.774 1.00 0.00 C ATOM 736 OG1 THR A 53 7.967 -1.199 -6.338 1.00 0.00 O ATOM 737 CG2 THR A 53 9.840 -1.864 -4.967 1.00 0.00 C ATOM 0 H THR A 53 7.450 -0.602 -3.924 1.00 0.00 H new ATOM 0 HA THR A 53 9.902 0.833 -4.479 1.00 0.00 H new ATOM 0 HB THR A 53 9.883 -0.459 -6.575 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.134 -1.985 -6.899 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.006 -2.727 -5.612 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.793 -1.524 -4.563 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.179 -2.145 -4.148 1.00 0.00 H new ATOM 745 N ASP A 54 9.018 1.919 -6.852 1.00 0.00 N ATOM 746 CA ASP A 54 8.548 2.960 -7.758 1.00 0.00 C ATOM 747 C ASP A 54 7.608 2.381 -8.811 1.00 0.00 C ATOM 748 O ASP A 54 6.684 3.052 -9.272 1.00 0.00 O ATOM 749 CB ASP A 54 9.733 3.648 -8.438 1.00 0.00 C ATOM 750 CG ASP A 54 10.463 4.597 -7.507 1.00 0.00 C ATOM 751 OD1 ASP A 54 9.883 5.645 -7.155 1.00 0.00 O ATOM 752 OD2 ASP A 54 11.614 4.291 -7.132 1.00 0.00 O ATOM 0 H ASP A 54 9.886 1.469 -7.141 1.00 0.00 H new ATOM 0 HA ASP A 54 7.998 3.696 -7.171 1.00 0.00 H new ATOM 0 HB2 ASP A 54 10.429 2.892 -8.801 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.379 4.199 -9.309 1.00 0.00 H new ATOM 757 N LYS A 55 7.851 1.130 -9.190 1.00 0.00 N ATOM 758 CA LYS A 55 7.028 0.459 -10.188 1.00 0.00 C ATOM 759 C LYS A 55 5.640 0.156 -9.634 1.00 0.00 C ATOM 760 O LYS A 55 4.641 0.266 -10.344 1.00 0.00 O ATOM 761 CB LYS A 55 7.700 -0.838 -10.646 1.00 0.00 C ATOM 762 CG LYS A 55 8.588 -0.664 -11.866 1.00 0.00 C ATOM 763 CD LYS A 55 8.644 -1.933 -12.700 1.00 0.00 C ATOM 764 CE LYS A 55 9.675 -1.825 -13.812 1.00 0.00 C ATOM 765 NZ LYS A 55 10.239 -3.154 -14.178 1.00 0.00 N ATOM 0 H LYS A 55 8.612 0.561 -8.820 1.00 0.00 H new ATOM 0 HA LYS A 55 6.921 1.127 -11.043 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.297 -1.237 -9.826 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.931 -1.577 -10.869 1.00 0.00 H new ATOM 0 HG2 LYS A 55 8.213 0.157 -12.476 1.00 0.00 H new ATOM 0 HG3 LYS A 55 9.594 -0.391 -11.549 1.00 0.00 H new ATOM 0 HD2 LYS A 55 8.887 -2.780 -12.059 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.662 -2.130 -13.131 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.215 -1.371 -14.690 1.00 0.00 H new ATOM 0 HE3 LYS A 55 10.481 -1.163 -13.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 10.938 -3.037 -14.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 10.700 -3.576 -13.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 9.474 -3.778 -14.504 1.00 0.00 H new ATOM 779 N GLU A 56 5.585 -0.225 -8.362 1.00 0.00 N ATOM 780 CA GLU A 56 4.318 -0.543 -7.713 1.00 0.00 C ATOM 781 C GLU A 56 3.370 0.651 -7.758 1.00 0.00 C ATOM 782 O GLU A 56 2.284 0.575 -8.334 1.00 0.00 O ATOM 783 CB GLU A 56 4.555 -0.966 -6.262 1.00 0.00 C ATOM 784 CG GLU A 56 4.850 -2.448 -6.101 1.00 0.00 C ATOM 785 CD GLU A 56 3.595 -3.273 -5.886 1.00 0.00 C ATOM 786 OE1 GLU A 56 2.944 -3.099 -4.835 1.00 0.00 O ATOM 787 OE2 GLU A 56 3.264 -4.091 -6.770 1.00 0.00 O ATOM 0 H GLU A 56 6.403 -0.321 -7.760 1.00 0.00 H new ATOM 0 HA GLU A 56 3.859 -1.370 -8.254 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.388 -0.392 -5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.675 -0.713 -5.670 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.370 -2.809 -6.988 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.523 -2.591 -5.256 1.00 0.00 H new ATOM 794 N VAL A 57 3.787 1.755 -7.146 1.00 0.00 N ATOM 795 CA VAL A 57 2.976 2.966 -7.115 1.00 0.00 C ATOM 796 C VAL A 57 2.625 3.428 -8.525 1.00 0.00 C ATOM 797 O VAL A 57 1.545 3.967 -8.762 1.00 0.00 O ATOM 798 CB VAL A 57 3.699 4.108 -6.378 1.00 0.00 C ATOM 799 CG1 VAL A 57 4.217 3.629 -5.030 1.00 0.00 C ATOM 800 CG2 VAL A 57 4.834 4.657 -7.229 1.00 0.00 C ATOM 0 H VAL A 57 4.683 1.835 -6.665 1.00 0.00 H new ATOM 0 HA VAL A 57 2.060 2.720 -6.577 1.00 0.00 H new ATOM 0 HB VAL A 57 2.985 4.913 -6.202 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.725 4.449 -4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.381 3.287 -4.419 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.916 2.807 -5.180 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.334 5.463 -6.692 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.550 3.862 -7.438 1.00 0.00 H new ATOM 0 HG23 VAL A 57 4.433 5.040 -8.167 1.00 0.00 H new ATOM 810 N ASN A 58 3.546 3.212 -9.459 1.00 0.00 N ATOM 811 CA ASN A 58 3.335 3.607 -10.847 1.00 0.00 C ATOM 812 C ASN A 58 2.166 2.840 -11.458 1.00 0.00 C ATOM 813 O ASN A 58 1.197 3.437 -11.928 1.00 0.00 O ATOM 814 CB ASN A 58 4.603 3.363 -11.667 1.00 0.00 C ATOM 815 CG ASN A 58 5.520 4.571 -11.685 1.00 0.00 C ATOM 816 OD1 ASN A 58 5.857 5.093 -12.748 1.00 0.00 O ATOM 817 ND2 ASN A 58 5.930 5.021 -10.505 1.00 0.00 N ATOM 0 H ASN A 58 4.445 2.766 -9.280 1.00 0.00 H new ATOM 0 HA ASN A 58 3.098 4.671 -10.864 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.140 2.508 -11.255 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.327 3.104 -12.689 1.00 0.00 H new ATOM 0 HD21 ASN A 58 6.549 5.830 -10.455 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.626 4.558 -9.649 1.00 0.00 H new ATOM 824 N ASP A 59 2.265 1.516 -11.448 1.00 0.00 N ATOM 825 CA ASP A 59 1.215 0.667 -12.000 1.00 0.00 C ATOM 826 C ASP A 59 -0.166 1.197 -11.626 1.00 0.00 C ATOM 827 O ASP A 59 -0.645 1.014 -10.506 1.00 0.00 O ATOM 828 CB ASP A 59 1.376 -0.770 -11.500 1.00 0.00 C ATOM 829 CG ASP A 59 0.835 -1.789 -12.484 1.00 0.00 C ATOM 830 OD1 ASP A 59 -0.395 -1.810 -12.701 1.00 0.00 O ATOM 831 OD2 ASP A 59 1.642 -2.565 -13.037 1.00 0.00 O ATOM 0 H ASP A 59 3.061 1.007 -11.064 1.00 0.00 H new ATOM 0 HA ASP A 59 1.307 0.678 -13.086 1.00 0.00 H new ATOM 0 HB2 ASP A 59 2.431 -0.972 -11.316 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.859 -0.880 -10.547 1.00 0.00 H new ATOM 836 N PRO A 60 -0.821 1.870 -12.583 1.00 0.00 N ATOM 837 CA PRO A 60 -2.155 2.441 -12.377 1.00 0.00 C ATOM 838 C PRO A 60 -3.232 1.368 -12.257 1.00 0.00 C ATOM 839 O PRO A 60 -4.371 1.657 -11.890 1.00 0.00 O ATOM 840 CB PRO A 60 -2.378 3.285 -13.635 1.00 0.00 C ATOM 841 CG PRO A 60 -1.512 2.655 -14.671 1.00 0.00 C ATOM 842 CD PRO A 60 -0.310 2.125 -13.940 1.00 0.00 C ATOM 0 HA PRO A 60 -2.216 3.010 -11.449 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.425 3.278 -13.936 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.102 4.326 -13.468 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.040 1.853 -15.186 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.219 3.381 -15.429 1.00 0.00 H new ATOM 0 HD2 PRO A 60 0.073 1.215 -14.403 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.507 2.847 -13.933 1.00 0.00 H new ATOM 850 N ARG A 61 -2.865 0.130 -12.569 1.00 0.00 N ATOM 851 CA ARG A 61 -3.801 -0.986 -12.497 1.00 0.00 C ATOM 852 C ARG A 61 -3.562 -1.815 -11.239 1.00 0.00 C ATOM 853 O ARG A 61 -4.180 -2.863 -11.047 1.00 0.00 O ATOM 854 CB ARG A 61 -3.669 -1.871 -13.738 1.00 0.00 C ATOM 855 CG ARG A 61 -3.470 -1.089 -15.026 1.00 0.00 C ATOM 856 CD ARG A 61 -1.995 -0.935 -15.362 1.00 0.00 C ATOM 857 NE ARG A 61 -1.508 -2.024 -16.203 1.00 0.00 N ATOM 858 CZ ARG A 61 -1.491 -1.976 -17.531 1.00 0.00 C ATOM 859 NH1 ARG A 61 -1.931 -0.898 -18.164 1.00 0.00 N ATOM 860 NH2 ARG A 61 -1.032 -3.009 -18.227 1.00 0.00 N ATOM 0 H ARG A 61 -1.926 -0.126 -12.874 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.811 -0.579 -12.456 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.827 -2.550 -13.602 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.564 -2.487 -13.831 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -3.979 -1.598 -15.844 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.927 -0.104 -14.929 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -1.837 0.015 -15.872 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.415 -0.902 -14.440 1.00 0.00 H new ATOM 0 HE ARG A 61 -1.162 -2.868 -15.747 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -2.284 -0.103 -17.632 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.917 -0.864 -19.183 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.692 -3.840 -17.743 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.019 -2.972 -19.246 1.00 0.00 H new ATOM 874 N LEU A 62 -2.662 -1.340 -10.385 1.00 0.00 N ATOM 875 CA LEU A 62 -2.340 -2.038 -9.145 1.00 0.00 C ATOM 876 C LEU A 62 -3.118 -1.450 -7.972 1.00 0.00 C ATOM 877 O LEU A 62 -3.264 -0.233 -7.858 1.00 0.00 O ATOM 878 CB LEU A 62 -0.838 -1.958 -8.867 1.00 0.00 C ATOM 879 CG LEU A 62 -0.404 -2.264 -7.433 1.00 0.00 C ATOM 880 CD1 LEU A 62 -0.674 -3.722 -7.093 1.00 0.00 C ATOM 881 CD2 LEU A 62 1.068 -1.933 -7.239 1.00 0.00 C ATOM 0 H LEU A 62 -2.142 -0.474 -10.528 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.627 -3.083 -9.260 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.328 -2.651 -9.536 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.494 -0.956 -9.124 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.988 -1.640 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.359 -3.921 -6.069 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.740 -3.927 -7.191 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.117 -4.364 -7.775 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.359 -2.157 -6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.669 -2.530 -7.925 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.232 -0.874 -7.440 1.00 0.00 H new ATOM 893 N VAL A 63 -3.615 -2.323 -7.101 1.00 0.00 N ATOM 894 CA VAL A 63 -4.375 -1.890 -5.935 1.00 0.00 C ATOM 895 C VAL A 63 -3.510 -1.901 -4.680 1.00 0.00 C ATOM 896 O VAL A 63 -3.174 -2.963 -4.155 1.00 0.00 O ATOM 897 CB VAL A 63 -5.607 -2.786 -5.704 1.00 0.00 C ATOM 898 CG1 VAL A 63 -5.232 -4.254 -5.838 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.221 -2.506 -4.340 1.00 0.00 C ATOM 0 H VAL A 63 -3.505 -3.334 -7.181 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.708 -0.871 -6.134 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.351 -2.555 -6.466 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -6.115 -4.872 -5.672 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.842 -4.440 -6.839 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.470 -4.504 -5.100 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.090 -3.148 -4.194 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.485 -2.708 -3.561 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.528 -1.461 -4.287 1.00 0.00 H new ATOM 909 N TRP A 64 -3.152 -0.714 -4.204 1.00 0.00 N ATOM 910 CA TRP A 64 -2.326 -0.587 -3.009 1.00 0.00 C ATOM 911 C TRP A 64 -3.186 -0.583 -1.750 1.00 0.00 C ATOM 912 O TRP A 64 -4.194 0.120 -1.678 1.00 0.00 O ATOM 913 CB TRP A 64 -1.491 0.693 -3.076 1.00 0.00 C ATOM 914 CG TRP A 64 -0.291 0.667 -2.178 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.874 -0.014 -2.387 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.141 1.349 -0.928 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.740 0.205 -1.343 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.142 1.038 -0.435 1.00 0.00 C ATOM 919 CE3 TRP A 64 -0.963 2.195 -0.179 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.617 1.543 0.772 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.490 2.694 1.019 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.790 2.368 1.485 1.00 0.00 C ATOM 0 H TRP A 64 -3.421 0.174 -4.627 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.658 -1.447 -2.966 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.164 0.851 -4.104 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.119 1.542 -2.807 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.084 -0.634 -3.246 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.677 -0.189 -1.258 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -1.951 2.454 -0.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.604 1.293 1.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.118 3.347 1.607 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.131 2.776 2.425 1.00 0.00 H new ATOM 933 N TYR A 65 -2.781 -1.370 -0.760 1.00 0.00 N ATOM 934 CA TYR A 65 -3.516 -1.459 0.496 1.00 0.00 C ATOM 935 C TYR A 65 -2.570 -1.364 1.689 1.00 0.00 C ATOM 936 O TYR A 65 -1.726 -2.236 1.898 1.00 0.00 O ATOM 937 CB TYR A 65 -4.305 -2.768 0.558 1.00 0.00 C ATOM 938 CG TYR A 65 -5.555 -2.764 -0.292 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.431 -1.686 -0.268 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.858 -3.837 -1.121 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.575 -1.678 -1.043 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.999 -3.837 -1.901 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.854 -2.756 -1.858 1.00 0.00 C ATOM 944 OH TYR A 65 -8.992 -2.751 -2.632 1.00 0.00 O ATOM 0 H TYR A 65 -1.947 -1.956 -0.803 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.212 -0.621 0.541 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.660 -3.586 0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.581 -2.967 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.214 -0.840 0.367 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.191 -4.685 -1.157 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.247 -0.833 -1.011 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.220 -4.679 -2.541 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.040 -3.583 -3.148 1.00 0.00 H new ATOM 954 N CYS A 66 -2.718 -0.299 2.469 1.00 0.00 N ATOM 955 CA CYS A 66 -1.879 -0.087 3.642 1.00 0.00 C ATOM 956 C CYS A 66 -2.132 -1.164 4.694 1.00 0.00 C ATOM 957 O CYS A 66 -3.246 -1.673 4.820 1.00 0.00 O ATOM 958 CB CYS A 66 -2.140 1.296 4.240 1.00 0.00 C ATOM 959 SG CYS A 66 -3.755 1.456 5.067 1.00 0.00 S ATOM 0 H CYS A 66 -3.412 0.431 2.310 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.837 -0.148 3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.352 1.524 4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.074 2.041 3.447 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.442 2.402 4.498 1.00 0.00 H new ATOM 964 N ALA A 67 -1.091 -1.505 5.446 1.00 0.00 N ATOM 965 CA ALA A 67 -1.201 -2.519 6.488 1.00 0.00 C ATOM 966 C ALA A 67 -2.536 -2.413 7.218 1.00 0.00 C ATOM 967 O ALA A 67 -3.302 -3.376 7.273 1.00 0.00 O ATOM 968 CB ALA A 67 -0.048 -2.391 7.472 1.00 0.00 C ATOM 0 H ALA A 67 -0.162 -1.094 5.353 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.153 -3.499 6.014 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.143 -3.154 8.245 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.897 -2.524 6.945 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.071 -1.403 7.933 1.00 0.00 H new ATOM 974 N ARG A 68 -2.809 -1.239 7.776 1.00 0.00 N ATOM 975 CA ARG A 68 -4.051 -1.009 8.504 1.00 0.00 C ATOM 976 C ARG A 68 -5.197 -1.807 7.889 1.00 0.00 C ATOM 977 O ARG A 68 -6.016 -2.388 8.602 1.00 0.00 O ATOM 978 CB ARG A 68 -4.397 0.481 8.508 1.00 0.00 C ATOM 979 CG ARG A 68 -3.823 1.237 9.695 1.00 0.00 C ATOM 980 CD ARG A 68 -4.793 1.253 10.866 1.00 0.00 C ATOM 981 NE ARG A 68 -4.622 2.438 11.702 1.00 0.00 N ATOM 982 CZ ARG A 68 -5.635 3.138 12.202 1.00 0.00 C ATOM 983 NH1 ARG A 68 -6.885 2.772 11.951 1.00 0.00 N ATOM 984 NH2 ARG A 68 -5.399 4.205 12.954 1.00 0.00 N ATOM 0 H ARG A 68 -2.187 -0.432 7.738 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.908 -1.344 9.531 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.028 0.933 7.587 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.481 0.593 8.506 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.886 0.774 10.004 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.591 2.260 9.399 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.816 1.219 10.490 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.646 0.358 11.471 1.00 0.00 H new ATOM 0 HE ARG A 68 -3.673 2.745 11.914 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -7.070 1.952 11.373 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -7.661 3.311 12.336 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -4.439 4.489 13.149 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -6.178 4.741 13.337 1.00 0.00 H new ATOM 998 N CYS A 69 -5.250 -1.830 6.562 1.00 0.00 N ATOM 999 CA CYS A 69 -6.295 -2.555 5.850 1.00 0.00 C ATOM 1000 C CYS A 69 -5.890 -4.008 5.620 1.00 0.00 C ATOM 1001 O CYS A 69 -6.666 -4.929 5.876 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.592 -1.878 4.510 1.00 0.00 C ATOM 1003 SG CYS A 69 -7.146 -0.149 4.656 1.00 0.00 S ATOM 0 H CYS A 69 -4.581 -1.354 5.957 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.195 -2.541 6.464 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.694 -1.910 3.893 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.358 -2.451 3.988 1.00 0.00 H new ATOM 0 HG CYS A 69 -6.116 0.623 4.835 1.00 0.00 H new ATOM 1008 N THR A 70 -4.668 -4.206 5.135 1.00 0.00 N ATOM 1009 CA THR A 70 -4.159 -5.545 4.869 1.00 0.00 C ATOM 1010 C THR A 70 -4.452 -6.485 6.033 1.00 0.00 C ATOM 1011 O THR A 70 -4.888 -7.619 5.832 1.00 0.00 O ATOM 1012 CB THR A 70 -2.641 -5.528 4.608 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.318 -4.502 3.662 1.00 0.00 O ATOM 1014 CG2 THR A 70 -2.166 -6.875 4.084 1.00 0.00 C ATOM 0 H THR A 70 -4.012 -3.455 4.918 1.00 0.00 H new ATOM 0 HA THR A 70 -4.669 -5.906 3.976 1.00 0.00 H new ATOM 0 HB THR A 70 -2.135 -5.324 5.552 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.351 -4.497 3.503 1.00 0.00 H new ATOM 0 HG21 THR A 70 -1.091 -6.838 3.907 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.387 -7.650 4.819 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.680 -7.104 3.150 1.00 0.00 H new