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 16:sc= 0.315 USER MOD Set 1.2: A 39 CYS SG : rot -68:sc= 0.262 USER MOD Set 1.3: A 41 ASN : amide:sc= -1.04 K(o=-2,f=-4.2!) USER MOD Set 1.4: A 66 CYS SG : rot -132:sc= 0.0536 USER MOD Set 1.5: A 69 CYS SG : rot 84:sc= -1.54 USER MOD Set 2.1: A 19 CYS SG : rot -53:sc= 0.539 USER MOD Set 2.2: A 22 CYS SG : rot -41:sc= -1.23 USER MOD Set 2.3: A 44 HIS : no HE2:sc= -8.12! C(o=-10!,f=-13!) USER MOD Set 2.4: A 47 CYS SG : rot -162:sc= -1.2 USER MOD Single : A 24 GLN : amide:sc= -0.548 K(o=-0.55,f=-4.6!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.0896 X(o=-0.09,f=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.492 X(o=-0.49,f=-0.52) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -2.14 X(o=-2.1,f=-1.6) USER MOD Single : A 48 HIS : no HE2:sc= -6.76! C(o=-6.8!,f=-11!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.128 K(o=-0.13,f=-1.5!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00787) USER MOD Single : A 58 ASN : amide:sc= 0.258! X(o=0.26!,f=-0.0097) 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 -1.625 16.181 0.332 1.00 0.00 N ATOM 187 CA LEU A 17 -0.741 15.302 -0.425 1.00 0.00 C ATOM 188 C LEU A 17 0.339 14.709 0.474 1.00 0.00 C ATOM 189 O LEU A 17 1.351 14.200 -0.007 1.00 0.00 O ATOM 190 CB LEU A 17 -0.094 16.068 -1.581 1.00 0.00 C ATOM 191 CG LEU A 17 0.379 17.487 -1.264 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.561 17.864 -2.143 1.00 0.00 C ATOM 193 CD2 LEU A 17 -0.759 18.481 -1.441 1.00 0.00 C ATOM 0 HA LEU A 17 -1.340 14.486 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.760 15.493 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.809 16.120 -2.402 1.00 0.00 H new ATOM 0 HG LEU A 17 0.702 17.518 -0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.884 18.877 -1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.382 17.170 -1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.265 17.816 -3.191 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.404 19.486 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.114 18.448 -2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.576 18.222 -0.768 1.00 0.00 H new ATOM 205 N ALA A 18 0.115 14.778 1.783 1.00 0.00 N ATOM 206 CA ALA A 18 1.067 14.245 2.749 1.00 0.00 C ATOM 207 C ALA A 18 0.582 12.917 3.322 1.00 0.00 C ATOM 208 O ALA A 18 -0.621 12.679 3.433 1.00 0.00 O ATOM 209 CB ALA A 18 1.303 15.249 3.867 1.00 0.00 C ATOM 0 H ALA A 18 -0.717 15.198 2.198 1.00 0.00 H new ATOM 0 HA ALA A 18 2.010 14.066 2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.016 14.837 4.581 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.701 16.173 3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.361 15.457 4.374 1.00 0.00 H new ATOM 215 N CYS A 19 1.526 12.054 3.683 1.00 0.00 N ATOM 216 CA CYS A 19 1.196 10.749 4.243 1.00 0.00 C ATOM 217 C CYS A 19 0.479 10.898 5.583 1.00 0.00 C ATOM 218 O CYS A 19 0.192 12.010 6.025 1.00 0.00 O ATOM 219 CB CYS A 19 2.463 9.911 4.421 1.00 0.00 C ATOM 220 SG CYS A 19 3.285 10.138 6.031 1.00 0.00 S ATOM 0 H CYS A 19 2.526 12.235 3.598 1.00 0.00 H new ATOM 0 HA CYS A 19 0.528 10.241 3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.209 8.858 4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.167 10.162 3.627 1.00 0.00 H new ATOM 0 HG CYS A 19 3.497 11.404 6.236 1.00 0.00 H new ATOM 225 N VAL A 20 0.194 9.769 6.223 1.00 0.00 N ATOM 226 CA VAL A 20 -0.488 9.772 7.512 1.00 0.00 C ATOM 227 C VAL A 20 0.475 9.430 8.644 1.00 0.00 C ATOM 228 O VAL A 20 0.198 9.701 9.812 1.00 0.00 O ATOM 229 CB VAL A 20 -1.660 8.773 7.530 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.314 7.528 6.727 1.00 0.00 C ATOM 231 CG2 VAL A 20 -2.028 8.410 8.961 1.00 0.00 C ATOM 0 H VAL A 20 0.425 8.840 5.870 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.877 10.779 7.662 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.525 9.246 7.065 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.154 6.834 6.751 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.104 7.808 5.695 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.435 7.049 7.159 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.858 7.703 8.955 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.168 7.956 9.454 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.322 9.310 9.501 1.00 0.00 H new ATOM 241 N VAL A 21 1.608 8.832 8.289 1.00 0.00 N ATOM 242 CA VAL A 21 2.614 8.453 9.274 1.00 0.00 C ATOM 243 C VAL A 21 3.273 9.683 9.887 1.00 0.00 C ATOM 244 O VAL A 21 2.980 10.057 11.023 1.00 0.00 O ATOM 245 CB VAL A 21 3.701 7.559 8.650 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.747 7.185 9.690 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.079 6.314 8.036 1.00 0.00 C ATOM 0 H VAL A 21 1.852 8.600 7.326 1.00 0.00 H new ATOM 0 HA VAL A 21 2.098 7.894 10.055 1.00 0.00 H new ATOM 0 HB VAL A 21 4.196 8.119 7.857 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.507 6.553 9.231 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.214 8.090 10.078 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.270 6.644 10.507 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.862 5.694 7.600 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.557 5.749 8.808 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.372 6.606 7.259 1.00 0.00 H new ATOM 257 N CYS A 22 4.164 10.311 9.127 1.00 0.00 N ATOM 258 CA CYS A 22 4.866 11.500 9.595 1.00 0.00 C ATOM 259 C CYS A 22 4.104 12.766 9.215 1.00 0.00 C ATOM 260 O CYS A 22 4.394 13.852 9.717 1.00 0.00 O ATOM 261 CB CYS A 22 6.279 11.547 9.009 1.00 0.00 C ATOM 262 SG CYS A 22 6.333 11.911 7.225 1.00 0.00 S ATOM 0 H CYS A 22 4.417 10.016 8.184 1.00 0.00 H new ATOM 0 HA CYS A 22 4.932 11.449 10.682 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.856 12.303 9.541 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.767 10.589 9.188 1.00 0.00 H new ATOM 0 HG CYS A 22 5.379 11.267 6.622 1.00 0.00 H new ATOM 267 N ARG A 23 3.128 12.618 8.325 1.00 0.00 N ATOM 268 CA ARG A 23 2.325 13.749 7.877 1.00 0.00 C ATOM 269 C ARG A 23 3.189 14.778 7.154 1.00 0.00 C ATOM 270 O ARG A 23 3.184 15.959 7.500 1.00 0.00 O ATOM 271 CB ARG A 23 1.619 14.404 9.066 1.00 0.00 C ATOM 272 CG ARG A 23 0.284 13.764 9.410 1.00 0.00 C ATOM 273 CD ARG A 23 -0.093 14.009 10.863 1.00 0.00 C ATOM 274 NE ARG A 23 -0.232 15.432 11.160 1.00 0.00 N ATOM 275 CZ ARG A 23 -0.894 15.901 12.212 1.00 0.00 C ATOM 276 NH1 ARG A 23 -1.474 15.065 13.061 1.00 0.00 N ATOM 277 NH2 ARG A 23 -0.977 17.210 12.415 1.00 0.00 N ATOM 0 H ARG A 23 2.874 11.726 7.900 1.00 0.00 H new ATOM 0 HA ARG A 23 1.575 13.376 7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.272 14.354 9.938 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.460 15.460 8.847 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.492 14.166 8.759 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.334 12.692 9.222 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.030 13.499 11.085 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.667 13.576 11.513 1.00 0.00 H new ATOM 0 HE ARG A 23 0.203 16.102 10.526 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.413 14.058 12.908 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.982 15.428 13.868 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.532 17.856 11.763 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.485 17.570 13.223 1.00 0.00 H new ATOM 291 N GLN A 24 3.931 14.320 6.151 1.00 0.00 N ATOM 292 CA GLN A 24 4.802 15.201 5.381 1.00 0.00 C ATOM 293 C GLN A 24 4.583 15.010 3.884 1.00 0.00 C ATOM 294 O GLN A 24 3.813 14.147 3.465 1.00 0.00 O ATOM 295 CB GLN A 24 6.267 14.938 5.732 1.00 0.00 C ATOM 296 CG GLN A 24 6.591 15.162 7.200 1.00 0.00 C ATOM 297 CD GLN A 24 6.687 16.632 7.559 1.00 0.00 C ATOM 298 OE1 GLN A 24 5.922 17.456 7.058 1.00 0.00 O ATOM 299 NE2 GLN A 24 7.631 16.968 8.431 1.00 0.00 N ATOM 0 H GLN A 24 3.947 13.345 5.852 1.00 0.00 H new ATOM 0 HA GLN A 24 4.554 16.231 5.637 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.517 13.911 5.466 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.899 15.587 5.126 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.823 14.692 7.814 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.534 14.671 7.439 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.243 16.252 8.821 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.744 17.942 8.710 1.00 0.00 H new ATOM 308 N MET A 25 5.265 15.823 3.083 1.00 0.00 N ATOM 309 CA MET A 25 5.145 15.742 1.632 1.00 0.00 C ATOM 310 C MET A 25 6.508 15.518 0.986 1.00 0.00 C ATOM 311 O MET A 25 6.620 15.430 -0.238 1.00 0.00 O ATOM 312 CB MET A 25 4.510 17.020 1.080 1.00 0.00 C ATOM 313 CG MET A 25 3.229 17.420 1.795 1.00 0.00 C ATOM 314 SD MET A 25 2.911 19.192 1.711 1.00 0.00 S ATOM 315 CE MET A 25 3.637 19.740 3.254 1.00 0.00 C ATOM 0 H MET A 25 5.906 16.544 3.414 1.00 0.00 H new ATOM 0 HA MET A 25 4.505 14.893 1.392 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.229 17.836 1.157 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.297 16.882 0.020 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.389 16.883 1.355 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.290 17.115 2.840 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.520 20.820 3.348 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.136 19.247 4.087 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.697 19.488 3.267 1.00 0.00 H new ATOM 325 N THR A 26 7.544 15.426 1.815 1.00 0.00 N ATOM 326 CA THR A 26 8.899 15.214 1.323 1.00 0.00 C ATOM 327 C THR A 26 9.023 13.870 0.615 1.00 0.00 C ATOM 328 O THR A 26 8.776 12.819 1.208 1.00 0.00 O ATOM 329 CB THR A 26 9.928 15.275 2.469 1.00 0.00 C ATOM 330 OG1 THR A 26 9.733 16.466 3.239 1.00 0.00 O ATOM 331 CG2 THR A 26 11.347 15.243 1.923 1.00 0.00 C ATOM 0 H THR A 26 7.470 15.495 2.830 1.00 0.00 H new ATOM 0 HA THR A 26 9.107 16.015 0.614 1.00 0.00 H new ATOM 0 HB THR A 26 9.782 14.403 3.107 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.389 16.497 3.966 1.00 0.00 H new ATOM 0 HG21 THR A 26 12.056 15.287 2.750 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.500 14.321 1.362 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.503 16.098 1.265 1.00 0.00 H new ATOM 339 N VAL A 27 9.408 13.909 -0.656 1.00 0.00 N ATOM 340 CA VAL A 27 9.567 12.693 -1.445 1.00 0.00 C ATOM 341 C VAL A 27 10.856 12.730 -2.258 1.00 0.00 C ATOM 342 O VAL A 27 11.508 13.769 -2.361 1.00 0.00 O ATOM 343 CB VAL A 27 8.377 12.484 -2.400 1.00 0.00 C ATOM 344 CG1 VAL A 27 7.130 12.092 -1.621 1.00 0.00 C ATOM 345 CG2 VAL A 27 8.128 13.738 -3.223 1.00 0.00 C ATOM 0 H VAL A 27 9.616 14.770 -1.162 1.00 0.00 H new ATOM 0 HA VAL A 27 9.609 11.862 -0.741 1.00 0.00 H new ATOM 0 HB VAL A 27 8.621 11.671 -3.084 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.299 11.949 -2.312 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.316 11.164 -1.079 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.880 12.882 -0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.284 13.572 -3.892 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.905 14.572 -2.557 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.016 13.970 -3.810 1.00 0.00 H new ATOM 355 N ALA A 28 11.218 11.589 -2.835 1.00 0.00 N ATOM 356 CA ALA A 28 12.428 11.491 -3.642 1.00 0.00 C ATOM 357 C ALA A 28 12.539 10.120 -4.300 1.00 0.00 C ATOM 358 O ALA A 28 11.746 9.220 -4.022 1.00 0.00 O ATOM 359 CB ALA A 28 13.656 11.769 -2.788 1.00 0.00 C ATOM 0 H ALA A 28 10.690 10.719 -2.759 1.00 0.00 H new ATOM 0 HA ALA A 28 12.370 12.241 -4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.552 11.692 -3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.588 12.773 -2.369 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.709 11.041 -1.978 1.00 0.00 H new ATOM 397 N GLN A 32 8.866 7.682 -2.519 1.00 0.00 N ATOM 398 CA GLN A 32 7.718 8.460 -2.970 1.00 0.00 C ATOM 399 C GLN A 32 6.520 8.246 -2.051 1.00 0.00 C ATOM 400 O GLN A 32 6.621 7.562 -1.032 1.00 0.00 O ATOM 401 CB GLN A 32 7.350 8.081 -4.405 1.00 0.00 C ATOM 402 CG GLN A 32 8.446 8.383 -5.415 1.00 0.00 C ATOM 403 CD GLN A 32 7.899 8.700 -6.793 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.351 7.831 -7.471 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.045 9.951 -7.214 1.00 0.00 N ATOM 0 HA GLN A 32 7.992 9.515 -2.940 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.116 7.017 -4.442 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.445 8.616 -4.693 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.039 9.226 -5.061 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.118 7.527 -5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.506 10.639 -6.618 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.696 10.224 -8.133 1.00 0.00 H new ATOM 414 N LEU A 33 5.387 8.834 -2.418 1.00 0.00 N ATOM 415 CA LEU A 33 4.168 8.708 -1.626 1.00 0.00 C ATOM 416 C LEU A 33 3.199 7.723 -2.273 1.00 0.00 C ATOM 417 O LEU A 33 3.238 7.501 -3.483 1.00 0.00 O ATOM 418 CB LEU A 33 3.496 10.072 -1.467 1.00 0.00 C ATOM 419 CG LEU A 33 3.929 10.895 -0.252 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.461 12.336 -0.390 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.389 10.278 1.030 1.00 0.00 C ATOM 0 H LEU A 33 5.287 9.403 -3.259 1.00 0.00 H new ATOM 0 HA LEU A 33 4.441 8.328 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.690 10.658 -2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.418 9.920 -1.412 1.00 0.00 H new ATOM 0 HG LEU A 33 5.018 10.891 -0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.778 12.907 0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.896 12.775 -1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.374 12.360 -0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.707 10.876 1.884 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.300 10.252 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.773 9.263 1.135 1.00 0.00 H new ATOM 433 N VAL A 34 2.327 7.138 -1.458 1.00 0.00 N ATOM 434 CA VAL A 34 1.344 6.180 -1.951 1.00 0.00 C ATOM 435 C VAL A 34 -0.045 6.485 -1.401 1.00 0.00 C ATOM 436 O VAL A 34 -0.185 7.169 -0.388 1.00 0.00 O ATOM 437 CB VAL A 34 1.728 4.737 -1.573 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.876 3.739 -2.341 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.208 4.496 -1.828 1.00 0.00 C ATOM 0 H VAL A 34 2.281 7.311 -0.454 1.00 0.00 H new ATOM 0 HA VAL A 34 1.330 6.272 -3.037 1.00 0.00 H new ATOM 0 HB VAL A 34 1.539 4.596 -0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.162 2.725 -2.061 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.175 3.899 -2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.030 3.877 -3.411 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.462 3.472 -1.555 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.426 4.655 -2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.798 5.188 -1.227 1.00 0.00 H new ATOM 449 N GLU A 35 -1.069 5.973 -2.077 1.00 0.00 N ATOM 450 CA GLU A 35 -2.447 6.192 -1.656 1.00 0.00 C ATOM 451 C GLU A 35 -3.212 4.873 -1.588 1.00 0.00 C ATOM 452 O GLU A 35 -3.257 4.118 -2.560 1.00 0.00 O ATOM 453 CB GLU A 35 -3.151 7.153 -2.617 1.00 0.00 C ATOM 454 CG GLU A 35 -4.636 7.314 -2.337 1.00 0.00 C ATOM 455 CD GLU A 35 -5.424 7.694 -3.576 1.00 0.00 C ATOM 456 OE1 GLU A 35 -5.478 8.900 -3.897 1.00 0.00 O ATOM 457 OE2 GLU A 35 -5.988 6.787 -4.223 1.00 0.00 O ATOM 0 H GLU A 35 -0.970 5.404 -2.918 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.429 6.634 -0.660 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.671 8.130 -2.558 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.019 6.794 -3.638 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.029 6.381 -1.932 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.777 8.078 -1.572 1.00 0.00 H new ATOM 464 N CYS A 36 -3.810 4.602 -0.433 1.00 0.00 N ATOM 465 CA CYS A 36 -4.572 3.374 -0.236 1.00 0.00 C ATOM 466 C CYS A 36 -5.887 3.420 -1.008 1.00 0.00 C ATOM 467 O CYS A 36 -6.365 4.493 -1.375 1.00 0.00 O ATOM 468 CB CYS A 36 -4.849 3.155 1.252 1.00 0.00 C ATOM 469 SG CYS A 36 -5.620 1.550 1.637 1.00 0.00 S ATOM 0 H CYS A 36 -3.782 5.216 0.381 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.978 2.542 -0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.911 3.236 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.499 3.953 1.611 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.494 0.752 0.618 1.00 0.00 H new ATOM 474 N GLN A 37 -6.466 2.249 -1.251 1.00 0.00 N ATOM 475 CA GLN A 37 -7.726 2.156 -1.979 1.00 0.00 C ATOM 476 C GLN A 37 -8.901 2.014 -1.018 1.00 0.00 C ATOM 477 O GLN A 37 -10.020 2.421 -1.328 1.00 0.00 O ATOM 478 CB GLN A 37 -7.694 0.969 -2.945 1.00 0.00 C ATOM 479 CG GLN A 37 -6.502 0.983 -3.887 1.00 0.00 C ATOM 480 CD GLN A 37 -6.567 2.114 -4.894 1.00 0.00 C ATOM 481 OE1 GLN A 37 -7.094 1.951 -5.995 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.031 3.271 -4.522 1.00 0.00 N ATOM 0 H GLN A 37 -6.083 1.351 -0.955 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.857 3.076 -2.549 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.681 0.043 -2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.611 0.965 -3.534 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.585 1.072 -3.305 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.452 0.032 -4.417 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.604 3.362 -3.600 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.046 4.068 -5.158 1.00 0.00 H new ATOM 491 N GLU A 38 -8.639 1.432 0.148 1.00 0.00 N ATOM 492 CA GLU A 38 -9.677 1.236 1.153 1.00 0.00 C ATOM 493 C GLU A 38 -9.815 2.469 2.041 1.00 0.00 C ATOM 494 O GLU A 38 -10.807 3.196 1.964 1.00 0.00 O ATOM 495 CB GLU A 38 -9.361 0.009 2.012 1.00 0.00 C ATOM 496 CG GLU A 38 -10.597 -0.697 2.543 1.00 0.00 C ATOM 497 CD GLU A 38 -11.654 -0.905 1.477 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.334 -1.515 0.435 1.00 0.00 O ATOM 499 OE2 GLU A 38 -12.801 -0.458 1.684 1.00 0.00 O ATOM 0 H GLU A 38 -7.718 1.088 0.420 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.622 1.075 0.635 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.776 -0.696 1.422 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.738 0.315 2.853 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.309 -1.663 2.957 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -11.021 -0.114 3.360 1.00 0.00 H new ATOM 506 N CYS A 39 -8.814 2.699 2.884 1.00 0.00 N ATOM 507 CA CYS A 39 -8.823 3.843 3.788 1.00 0.00 C ATOM 508 C CYS A 39 -8.598 5.144 3.021 1.00 0.00 C ATOM 509 O CYS A 39 -8.973 6.222 3.483 1.00 0.00 O ATOM 510 CB CYS A 39 -7.746 3.679 4.862 1.00 0.00 C ATOM 511 SG CYS A 39 -6.043 3.702 4.218 1.00 0.00 S ATOM 0 H CYS A 39 -7.986 2.108 2.960 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.801 3.888 4.267 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.856 4.477 5.596 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.912 2.738 5.387 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.836 2.638 3.500 1.00 0.00 H new ATOM 516 N HIS A 40 -7.984 5.034 1.848 1.00 0.00 N ATOM 517 CA HIS A 40 -7.709 6.200 1.016 1.00 0.00 C ATOM 518 C HIS A 40 -6.766 7.165 1.728 1.00 0.00 C ATOM 519 O HIS A 40 -6.895 8.382 1.601 1.00 0.00 O ATOM 520 CB HIS A 40 -9.012 6.915 0.657 1.00 0.00 C ATOM 521 CG HIS A 40 -9.747 6.283 -0.485 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.617 6.708 -1.790 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.621 5.250 -0.512 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.382 5.965 -2.571 1.00 0.00 C ATOM 525 NE2 HIS A 40 -11.001 5.072 -1.820 1.00 0.00 N ATOM 0 H HIS A 40 -7.667 4.149 1.452 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.227 5.857 0.101 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.661 6.930 1.532 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.790 7.952 0.406 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.957 4.673 0.337 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.484 6.070 -3.641 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.655 4.365 -2.157 1.00 0.00 H new ATOM 534 N ASN A 41 -5.818 6.613 2.478 1.00 0.00 N ATOM 535 CA ASN A 41 -4.853 7.425 3.211 1.00 0.00 C ATOM 536 C ASN A 41 -3.498 7.424 2.512 1.00 0.00 C ATOM 537 O ASN A 41 -3.132 6.456 1.844 1.00 0.00 O ATOM 538 CB ASN A 41 -4.701 6.905 4.642 1.00 0.00 C ATOM 539 CG ASN A 41 -5.922 7.194 5.495 1.00 0.00 C ATOM 540 OD1 ASN A 41 -6.936 6.502 5.402 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.829 8.220 6.332 1.00 0.00 N ATOM 0 H ASN A 41 -5.697 5.607 2.594 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.226 8.449 3.240 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.524 5.830 4.618 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.824 7.362 5.101 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.618 8.462 6.932 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.969 8.766 6.376 1.00 0.00 H new ATOM 548 N LEU A 42 -2.756 8.515 2.669 1.00 0.00 N ATOM 549 CA LEU A 42 -1.440 8.640 2.054 1.00 0.00 C ATOM 550 C LEU A 42 -0.367 7.993 2.924 1.00 0.00 C ATOM 551 O LEU A 42 -0.267 8.277 4.118 1.00 0.00 O ATOM 552 CB LEU A 42 -1.103 10.114 1.821 1.00 0.00 C ATOM 553 CG LEU A 42 -1.833 10.795 0.662 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.302 12.204 0.451 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.694 9.974 -0.611 1.00 0.00 C ATOM 0 H LEU A 42 -3.044 9.326 3.217 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.464 8.122 1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.322 10.665 2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.030 10.198 1.648 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.891 10.862 0.913 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.833 12.673 -0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.454 12.790 1.358 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.237 12.161 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.219 10.473 -1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.639 9.875 -0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.124 8.985 -0.455 1.00 0.00 H new ATOM 567 N TYR A 43 0.434 7.124 2.318 1.00 0.00 N ATOM 568 CA TYR A 43 1.499 6.436 3.038 1.00 0.00 C ATOM 569 C TYR A 43 2.813 6.510 2.267 1.00 0.00 C ATOM 570 O TYR A 43 2.916 6.021 1.141 1.00 0.00 O ATOM 571 CB TYR A 43 1.119 4.974 3.279 1.00 0.00 C ATOM 572 CG TYR A 43 0.288 4.762 4.525 1.00 0.00 C ATOM 573 CD1 TYR A 43 -1.098 4.831 4.479 1.00 0.00 C ATOM 574 CD2 TYR A 43 0.891 4.492 5.747 1.00 0.00 C ATOM 575 CE1 TYR A 43 -1.861 4.639 5.615 1.00 0.00 C ATOM 576 CE2 TYR A 43 0.137 4.297 6.888 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.239 4.372 6.817 1.00 0.00 C ATOM 578 OH TYR A 43 -1.995 4.178 7.950 1.00 0.00 O ATOM 0 H TYR A 43 0.366 6.879 1.330 1.00 0.00 H new ATOM 0 HA TYR A 43 1.633 6.933 3.999 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.565 4.604 2.416 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.029 4.378 3.353 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.588 5.038 3.539 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.968 4.434 5.806 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.938 4.698 5.562 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.622 4.087 7.830 1.00 0.00 H new ATOM 0 HH TYR A 43 -1.404 3.999 8.711 1.00 0.00 H new ATOM 588 N HIS A 44 3.818 7.127 2.881 1.00 0.00 N ATOM 589 CA HIS A 44 5.128 7.265 2.255 1.00 0.00 C ATOM 590 C HIS A 44 5.779 5.901 2.050 1.00 0.00 C ATOM 591 O HIS A 44 5.954 5.138 2.999 1.00 0.00 O ATOM 592 CB HIS A 44 6.034 8.152 3.109 1.00 0.00 C ATOM 593 CG HIS A 44 6.034 9.590 2.688 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.610 10.614 3.508 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.412 10.172 1.526 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.725 11.764 2.867 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.210 11.523 1.663 1.00 0.00 N ATOM 0 H HIS A 44 3.750 7.539 3.811 1.00 0.00 H new ATOM 0 HA HIS A 44 4.989 7.732 1.280 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.716 8.087 4.150 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.053 7.768 3.062 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.262 10.502 4.460 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.800 9.668 0.654 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.466 12.736 3.261 1.00 0.00 H new ATOM 605 N GLN A 45 6.135 5.601 0.805 1.00 0.00 N ATOM 606 CA GLN A 45 6.765 4.328 0.476 1.00 0.00 C ATOM 607 C GLN A 45 7.687 3.870 1.602 1.00 0.00 C ATOM 608 O GLN A 45 7.866 2.673 1.822 1.00 0.00 O ATOM 609 CB GLN A 45 7.555 4.448 -0.829 1.00 0.00 C ATOM 610 CG GLN A 45 6.678 4.652 -2.054 1.00 0.00 C ATOM 611 CD GLN A 45 7.468 4.626 -3.348 1.00 0.00 C ATOM 612 OE1 GLN A 45 8.672 4.883 -3.359 1.00 0.00 O ATOM 613 NE2 GLN A 45 6.792 4.315 -4.448 1.00 0.00 N ATOM 0 H GLN A 45 5.998 6.222 0.008 1.00 0.00 H new ATOM 0 HA GLN A 45 5.979 3.584 0.349 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.251 5.283 -0.747 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.153 3.547 -0.966 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.915 3.875 -2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.158 5.606 -1.969 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.795 4.109 -4.393 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.270 4.282 -5.348 1.00 0.00 H new ATOM 622 N ASP A 46 8.270 4.831 2.310 1.00 0.00 N ATOM 623 CA ASP A 46 9.173 4.527 3.414 1.00 0.00 C ATOM 624 C ASP A 46 8.407 4.415 4.728 1.00 0.00 C ATOM 625 O ASP A 46 8.382 3.357 5.357 1.00 0.00 O ATOM 626 CB ASP A 46 10.253 5.604 3.529 1.00 0.00 C ATOM 627 CG ASP A 46 11.327 5.241 4.535 1.00 0.00 C ATOM 628 OD1 ASP A 46 12.015 4.220 4.327 1.00 0.00 O ATOM 629 OD2 ASP A 46 11.480 5.979 5.530 1.00 0.00 O ATOM 0 H ASP A 46 8.133 5.827 2.139 1.00 0.00 H new ATOM 0 HA ASP A 46 9.648 3.568 3.209 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.712 5.760 2.553 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.791 6.548 3.819 1.00 0.00 H new ATOM 634 N CYS A 47 7.783 5.515 5.138 1.00 0.00 N ATOM 635 CA CYS A 47 7.017 5.542 6.378 1.00 0.00 C ATOM 636 C CYS A 47 6.249 4.238 6.572 1.00 0.00 C ATOM 637 O CYS A 47 6.144 3.726 7.687 1.00 0.00 O ATOM 638 CB CYS A 47 6.045 6.724 6.376 1.00 0.00 C ATOM 639 SG CYS A 47 6.855 8.353 6.466 1.00 0.00 S ATOM 0 H CYS A 47 7.793 6.399 4.629 1.00 0.00 H new ATOM 0 HA CYS A 47 7.717 5.657 7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.439 6.681 5.471 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.364 6.622 7.221 1.00 0.00 H new ATOM 0 HG CYS A 47 5.988 9.249 6.836 1.00 0.00 H new ATOM 644 N HIS A 48 5.713 3.705 5.478 1.00 0.00 N ATOM 645 CA HIS A 48 4.955 2.460 5.527 1.00 0.00 C ATOM 646 C HIS A 48 5.848 1.296 5.946 1.00 0.00 C ATOM 647 O HIS A 48 7.074 1.413 5.959 1.00 0.00 O ATOM 648 CB HIS A 48 4.323 2.169 4.165 1.00 0.00 C ATOM 649 CG HIS A 48 3.038 1.405 4.252 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.693 0.409 3.363 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.012 1.494 5.131 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.510 -0.080 3.690 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.076 0.561 4.760 1.00 0.00 N ATOM 0 H HIS A 48 5.790 4.116 4.548 1.00 0.00 H new ATOM 0 HA HIS A 48 4.165 2.574 6.269 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.141 3.112 3.649 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.031 1.605 3.558 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.262 0.098 2.576 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.943 2.173 5.968 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.987 -0.869 3.171 1.00 0.00 H new ATOM 662 N LYS A 49 5.226 0.173 6.289 1.00 0.00 N ATOM 663 CA LYS A 49 5.964 -1.013 6.708 1.00 0.00 C ATOM 664 C LYS A 49 6.655 -1.673 5.519 1.00 0.00 C ATOM 665 O LYS A 49 7.881 -1.757 5.451 1.00 0.00 O ATOM 666 CB LYS A 49 5.021 -2.013 7.382 1.00 0.00 C ATOM 667 CG LYS A 49 5.413 -3.464 7.159 1.00 0.00 C ATOM 668 CD LYS A 49 6.581 -3.868 8.042 1.00 0.00 C ATOM 669 CE LYS A 49 6.106 -4.414 9.380 1.00 0.00 C ATOM 670 NZ LYS A 49 7.193 -4.412 10.398 1.00 0.00 N ATOM 0 H LYS A 49 4.212 0.059 6.285 1.00 0.00 H new ATOM 0 HA LYS A 49 6.727 -0.702 7.422 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.997 -1.812 8.453 1.00 0.00 H new ATOM 0 HB3 LYS A 49 4.010 -1.857 7.006 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.559 -4.109 7.367 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.678 -3.613 6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.180 -4.622 7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.228 -3.006 8.208 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.270 -3.815 9.740 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.735 -5.430 9.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.829 -4.791 11.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.981 -5.004 10.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.530 -3.439 10.545 1.00 0.00 H new ATOM 684 N PRO A 50 5.852 -2.151 4.557 1.00 0.00 N ATOM 685 CA PRO A 50 6.365 -2.809 3.351 1.00 0.00 C ATOM 686 C PRO A 50 7.070 -1.834 2.414 1.00 0.00 C ATOM 687 O PRO A 50 6.427 -1.022 1.751 1.00 0.00 O ATOM 688 CB PRO A 50 5.104 -3.370 2.689 1.00 0.00 C ATOM 689 CG PRO A 50 4.000 -2.495 3.175 1.00 0.00 C ATOM 690 CD PRO A 50 4.381 -2.085 4.571 1.00 0.00 C ATOM 0 HA PRO A 50 7.112 -3.567 3.587 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.182 -3.343 1.602 1.00 0.00 H new ATOM 0 HB3 PRO A 50 4.938 -4.410 2.971 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.880 -1.624 2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.049 -3.028 3.170 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.026 -1.082 4.806 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.956 -2.756 5.317 1.00 0.00 H new ATOM 698 N GLN A 51 8.396 -1.922 2.366 1.00 0.00 N ATOM 699 CA GLN A 51 9.187 -1.046 1.509 1.00 0.00 C ATOM 700 C GLN A 51 8.582 -0.958 0.112 1.00 0.00 C ATOM 701 O GLN A 51 8.790 -1.839 -0.722 1.00 0.00 O ATOM 702 CB GLN A 51 10.629 -1.551 1.422 1.00 0.00 C ATOM 703 CG GLN A 51 11.543 -0.968 2.488 1.00 0.00 C ATOM 704 CD GLN A 51 12.745 -1.848 2.771 1.00 0.00 C ATOM 705 OE1 GLN A 51 12.672 -3.072 2.663 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.861 -1.227 3.134 1.00 0.00 N ATOM 0 H GLN A 51 8.944 -2.589 2.909 1.00 0.00 H new ATOM 0 HA GLN A 51 9.183 -0.049 1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.631 -2.638 1.509 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.031 -1.309 0.438 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.885 0.016 2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.977 -0.826 3.408 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.877 -0.210 3.211 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.703 -1.767 3.336 1.00 0.00 H new ATOM 715 N VAL A 52 7.831 0.110 -0.135 1.00 0.00 N ATOM 716 CA VAL A 52 7.195 0.314 -1.432 1.00 0.00 C ATOM 717 C VAL A 52 8.161 0.953 -2.423 1.00 0.00 C ATOM 718 O VAL A 52 8.976 1.799 -2.056 1.00 0.00 O ATOM 719 CB VAL A 52 5.942 1.200 -1.309 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.220 1.292 -2.645 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.015 0.665 -0.228 1.00 0.00 C ATOM 0 H VAL A 52 7.648 0.848 0.545 1.00 0.00 H new ATOM 0 HA VAL A 52 6.901 -0.669 -1.799 1.00 0.00 H new ATOM 0 HB VAL A 52 6.255 2.204 -1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.337 1.922 -2.539 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.887 1.725 -3.390 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.918 0.295 -2.965 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.135 1.304 -0.155 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.707 -0.349 -0.482 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.538 0.657 0.728 1.00 0.00 H new ATOM 731 N THR A 53 8.064 0.542 -3.684 1.00 0.00 N ATOM 732 CA THR A 53 8.930 1.073 -4.729 1.00 0.00 C ATOM 733 C THR A 53 8.131 1.878 -5.748 1.00 0.00 C ATOM 734 O THR A 53 6.904 1.947 -5.674 1.00 0.00 O ATOM 735 CB THR A 53 9.685 -0.053 -5.460 1.00 0.00 C ATOM 736 OG1 THR A 53 8.752 -0.963 -6.055 1.00 0.00 O ATOM 737 CG2 THR A 53 10.593 -0.807 -4.500 1.00 0.00 C ATOM 0 H THR A 53 7.394 -0.157 -4.006 1.00 0.00 H new ATOM 0 HA THR A 53 9.652 1.726 -4.239 1.00 0.00 H new ATOM 0 HB THR A 53 10.300 0.398 -6.239 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.240 -1.675 -6.519 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.116 -1.597 -5.039 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.320 -0.118 -4.070 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.994 -1.246 -3.702 1.00 0.00 H new ATOM 745 N ASP A 54 8.833 2.484 -6.699 1.00 0.00 N ATOM 746 CA ASP A 54 8.189 3.283 -7.734 1.00 0.00 C ATOM 747 C ASP A 54 7.401 2.396 -8.693 1.00 0.00 C ATOM 748 O ASP A 54 6.207 2.604 -8.910 1.00 0.00 O ATOM 749 CB ASP A 54 9.232 4.091 -8.508 1.00 0.00 C ATOM 750 CG ASP A 54 10.569 3.382 -8.590 1.00 0.00 C ATOM 751 OD1 ASP A 54 10.598 2.146 -8.414 1.00 0.00 O ATOM 752 OD2 ASP A 54 11.588 4.063 -8.831 1.00 0.00 O ATOM 0 H ASP A 54 9.849 2.437 -6.774 1.00 0.00 H new ATOM 0 HA ASP A 54 7.495 3.970 -7.249 1.00 0.00 H new ATOM 0 HB2 ASP A 54 8.864 4.284 -9.516 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.367 5.060 -8.027 1.00 0.00 H new ATOM 757 N LYS A 55 8.077 1.406 -9.266 1.00 0.00 N ATOM 758 CA LYS A 55 7.441 0.486 -10.203 1.00 0.00 C ATOM 759 C LYS A 55 6.027 0.139 -9.749 1.00 0.00 C ATOM 760 O LYS A 55 5.150 -0.128 -10.570 1.00 0.00 O ATOM 761 CB LYS A 55 8.273 -0.791 -10.339 1.00 0.00 C ATOM 762 CG LYS A 55 8.142 -1.461 -11.695 1.00 0.00 C ATOM 763 CD LYS A 55 8.389 -2.957 -11.605 1.00 0.00 C ATOM 764 CE LYS A 55 8.176 -3.640 -12.947 1.00 0.00 C ATOM 765 NZ LYS A 55 6.731 -3.759 -13.286 1.00 0.00 N ATOM 0 H LYS A 55 9.066 1.220 -9.098 1.00 0.00 H new ATOM 0 HA LYS A 55 7.381 0.978 -11.174 1.00 0.00 H new ATOM 0 HB2 LYS A 55 9.321 -0.552 -10.161 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.971 -1.496 -9.564 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.145 -1.280 -12.096 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.852 -1.016 -12.392 1.00 0.00 H new ATOM 0 HD2 LYS A 55 9.407 -3.138 -11.261 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.720 -3.393 -10.864 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.687 -3.075 -13.727 1.00 0.00 H new ATOM 0 HE3 LYS A 55 8.627 -4.632 -12.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.626 -4.275 -14.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.238 -4.276 -12.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.318 -2.810 -13.382 1.00 0.00 H new ATOM 779 N GLU A 56 5.813 0.145 -8.437 1.00 0.00 N ATOM 780 CA GLU A 56 4.505 -0.169 -7.875 1.00 0.00 C ATOM 781 C GLU A 56 3.521 0.972 -8.117 1.00 0.00 C ATOM 782 O GLU A 56 2.611 0.858 -8.939 1.00 0.00 O ATOM 783 CB GLU A 56 4.622 -0.446 -6.375 1.00 0.00 C ATOM 784 CG GLU A 56 5.011 -1.878 -6.049 1.00 0.00 C ATOM 785 CD GLU A 56 4.221 -2.894 -6.851 1.00 0.00 C ATOM 786 OE1 GLU A 56 3.090 -3.225 -6.438 1.00 0.00 O ATOM 787 OE2 GLU A 56 4.734 -3.359 -7.890 1.00 0.00 O ATOM 0 H GLU A 56 6.529 0.364 -7.744 1.00 0.00 H new ATOM 0 HA GLU A 56 4.129 -1.062 -8.374 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.362 0.229 -5.946 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.669 -0.219 -5.897 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.075 -2.015 -6.244 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.855 -2.060 -4.986 1.00 0.00 H new ATOM 794 N VAL A 57 3.710 2.072 -7.395 1.00 0.00 N ATOM 795 CA VAL A 57 2.840 3.234 -7.531 1.00 0.00 C ATOM 796 C VAL A 57 2.626 3.592 -8.998 1.00 0.00 C ATOM 797 O VAL A 57 1.586 4.134 -9.369 1.00 0.00 O ATOM 798 CB VAL A 57 3.418 4.457 -6.795 1.00 0.00 C ATOM 799 CG1 VAL A 57 3.335 4.262 -5.289 1.00 0.00 C ATOM 800 CG2 VAL A 57 4.854 4.710 -7.230 1.00 0.00 C ATOM 0 H VAL A 57 4.458 2.183 -6.710 1.00 0.00 H new ATOM 0 HA VAL A 57 1.883 2.967 -7.082 1.00 0.00 H new ATOM 0 HB VAL A 57 2.823 5.332 -7.057 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.748 5.136 -4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.293 4.133 -4.996 1.00 0.00 H new ATOM 0 HG13 VAL A 57 3.904 3.377 -5.005 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.247 5.578 -6.700 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.464 3.837 -6.998 1.00 0.00 H new ATOM 0 HG23 VAL A 57 4.881 4.897 -8.303 1.00 0.00 H new ATOM 810 N ASN A 58 3.618 3.284 -9.827 1.00 0.00 N ATOM 811 CA ASN A 58 3.538 3.574 -11.254 1.00 0.00 C ATOM 812 C ASN A 58 2.376 2.823 -11.898 1.00 0.00 C ATOM 813 O ASN A 58 1.636 3.381 -12.707 1.00 0.00 O ATOM 814 CB ASN A 58 4.850 3.196 -11.946 1.00 0.00 C ATOM 815 CG ASN A 58 5.841 4.344 -11.973 1.00 0.00 C ATOM 816 OD1 ASN A 58 5.959 5.053 -12.972 1.00 0.00 O ATOM 817 ND2 ASN A 58 6.559 4.531 -10.872 1.00 0.00 N ATOM 0 H ASN A 58 4.486 2.834 -9.536 1.00 0.00 H new ATOM 0 HA ASN A 58 3.366 4.644 -11.373 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.297 2.346 -11.431 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.640 2.876 -12.967 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.242 5.287 -10.831 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.428 3.918 -10.067 1.00 0.00 H new ATOM 824 N ASP A 59 2.223 1.555 -11.531 1.00 0.00 N ATOM 825 CA ASP A 59 1.151 0.728 -12.071 1.00 0.00 C ATOM 826 C ASP A 59 -0.215 1.289 -11.686 1.00 0.00 C ATOM 827 O ASP A 59 -0.619 1.261 -10.523 1.00 0.00 O ATOM 828 CB ASP A 59 1.285 -0.710 -11.568 1.00 0.00 C ATOM 829 CG ASP A 59 0.734 -1.722 -12.553 1.00 0.00 C ATOM 830 OD1 ASP A 59 1.092 -1.645 -13.747 1.00 0.00 O ATOM 831 OD2 ASP A 59 -0.056 -2.592 -12.131 1.00 0.00 O ATOM 0 H ASP A 59 2.828 1.078 -10.862 1.00 0.00 H new ATOM 0 HA ASP A 59 1.233 0.734 -13.158 1.00 0.00 H new ATOM 0 HB2 ASP A 59 2.336 -0.928 -11.377 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.761 -0.810 -10.618 1.00 0.00 H new ATOM 836 N PRO A 60 -0.943 1.812 -12.684 1.00 0.00 N ATOM 837 CA PRO A 60 -2.273 2.390 -12.474 1.00 0.00 C ATOM 838 C PRO A 60 -3.318 1.333 -12.135 1.00 0.00 C ATOM 839 O PRO A 60 -4.200 1.561 -11.306 1.00 0.00 O ATOM 840 CB PRO A 60 -2.592 3.045 -13.821 1.00 0.00 C ATOM 841 CG PRO A 60 -1.780 2.285 -14.812 1.00 0.00 C ATOM 842 CD PRO A 60 -0.523 1.879 -14.094 1.00 0.00 C ATOM 0 HA PRO A 60 -2.288 3.083 -11.633 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.656 2.983 -14.050 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.328 4.102 -13.820 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.323 1.411 -15.173 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.551 2.900 -15.682 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -0.150 0.918 -14.448 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.276 2.605 -14.241 1.00 0.00 H new ATOM 850 N ARG A 61 -3.213 0.176 -12.780 1.00 0.00 N ATOM 851 CA ARG A 61 -4.150 -0.917 -12.547 1.00 0.00 C ATOM 852 C ARG A 61 -3.717 -1.759 -11.351 1.00 0.00 C ATOM 853 O ARG A 61 -4.018 -2.950 -11.275 1.00 0.00 O ATOM 854 CB ARG A 61 -4.258 -1.799 -13.792 1.00 0.00 C ATOM 855 CG ARG A 61 -4.584 -1.026 -15.060 1.00 0.00 C ATOM 856 CD ARG A 61 -4.764 -1.956 -16.249 1.00 0.00 C ATOM 857 NE ARG A 61 -3.498 -2.537 -16.687 1.00 0.00 N ATOM 858 CZ ARG A 61 -2.616 -1.893 -17.442 1.00 0.00 C ATOM 859 NH1 ARG A 61 -2.860 -0.653 -17.842 1.00 0.00 N ATOM 860 NH2 ARG A 61 -1.485 -2.490 -17.799 1.00 0.00 N ATOM 0 H ARG A 61 -2.489 -0.029 -13.468 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.127 -0.484 -12.331 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.317 -2.331 -13.933 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.029 -2.552 -13.628 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.494 -0.446 -14.910 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.784 -0.316 -15.270 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.456 -2.755 -15.983 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.215 -1.405 -17.075 1.00 0.00 H new ATOM 0 HE ARG A 61 -3.279 -3.490 -16.397 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -3.728 -0.191 -17.570 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -2.180 -0.161 -18.422 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -1.293 -3.444 -17.493 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.808 -1.995 -18.379 1.00 0.00 H new ATOM 874 N LEU A 62 -3.008 -1.132 -10.419 1.00 0.00 N ATOM 875 CA LEU A 62 -2.532 -1.823 -9.225 1.00 0.00 C ATOM 876 C LEU A 62 -3.355 -1.429 -8.003 1.00 0.00 C ATOM 877 O LEU A 62 -3.757 -0.274 -7.858 1.00 0.00 O ATOM 878 CB LEU A 62 -1.055 -1.506 -8.983 1.00 0.00 C ATOM 879 CG LEU A 62 -0.522 -1.816 -7.584 1.00 0.00 C ATOM 880 CD1 LEU A 62 0.018 -3.237 -7.521 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.555 -0.816 -7.189 1.00 0.00 C ATOM 0 H LEU A 62 -2.750 -0.146 -10.467 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.646 -2.895 -9.386 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.461 -2.063 -9.708 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.894 -0.447 -9.185 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.346 -1.730 -6.875 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.393 -3.440 -6.518 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.780 -3.940 -7.759 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.828 -3.351 -8.241 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.922 -1.052 -6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.379 -0.869 -7.901 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.136 0.190 -7.193 1.00 0.00 H new ATOM 893 N VAL A 63 -3.600 -2.395 -7.124 1.00 0.00 N ATOM 894 CA VAL A 63 -4.373 -2.149 -5.913 1.00 0.00 C ATOM 895 C VAL A 63 -3.475 -2.144 -4.680 1.00 0.00 C ATOM 896 O VAL A 63 -3.006 -3.192 -4.237 1.00 0.00 O ATOM 897 CB VAL A 63 -5.476 -3.207 -5.726 1.00 0.00 C ATOM 898 CG1 VAL A 63 -6.200 -2.997 -4.404 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.454 -3.168 -6.890 1.00 0.00 C ATOM 0 H VAL A 63 -3.274 -3.356 -7.228 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.836 -1.169 -6.027 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.010 -4.192 -5.705 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -6.976 -3.754 -4.290 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -5.489 -3.080 -3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.655 -2.007 -4.392 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.227 -3.922 -6.741 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -6.915 -2.182 -6.945 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -5.922 -3.372 -7.819 1.00 0.00 H new ATOM 909 N TRP A 64 -3.240 -0.957 -4.132 1.00 0.00 N ATOM 910 CA TRP A 64 -2.398 -0.815 -2.949 1.00 0.00 C ATOM 911 C TRP A 64 -3.244 -0.763 -1.682 1.00 0.00 C ATOM 912 O TRP A 64 -4.245 -0.048 -1.622 1.00 0.00 O ATOM 913 CB TRP A 64 -1.540 0.446 -3.057 1.00 0.00 C ATOM 914 CG TRP A 64 -0.350 0.435 -2.147 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.810 -0.264 -2.323 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.205 1.154 -0.917 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.668 -0.023 -1.277 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.069 0.845 -0.402 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.025 2.031 -0.203 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.538 1.381 0.794 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.559 2.562 0.984 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.713 2.236 1.473 1.00 0.00 C ATOM 0 H TRP A 64 -3.620 -0.080 -4.487 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.745 -1.686 -2.891 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.200 0.558 -4.086 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.155 1.316 -2.828 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.022 -0.911 -3.161 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.599 -0.425 -1.169 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.006 2.289 -0.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.518 1.131 1.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.186 3.240 1.545 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.049 2.668 2.404 1.00 0.00 H new ATOM 933 N TYR A 65 -2.836 -1.522 -0.672 1.00 0.00 N ATOM 934 CA TYR A 65 -3.559 -1.563 0.594 1.00 0.00 C ATOM 935 C TYR A 65 -2.600 -1.435 1.773 1.00 0.00 C ATOM 936 O TYR A 65 -1.724 -2.278 1.971 1.00 0.00 O ATOM 937 CB TYR A 65 -4.355 -2.865 0.709 1.00 0.00 C ATOM 938 CG TYR A 65 -5.620 -2.876 -0.120 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.549 -1.848 -0.019 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.884 -3.914 -1.005 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.706 -1.855 -0.774 1.00 0.00 C ATOM 942 CE2 TYR A 65 -7.038 -3.929 -1.765 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.946 -2.898 -1.645 1.00 0.00 C ATOM 944 OH TYR A 65 -9.096 -2.907 -2.400 1.00 0.00 O ATOM 0 H TYR A 65 -2.009 -2.117 -0.705 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.249 -0.720 0.617 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.721 -3.697 0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.614 -3.032 1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.364 -1.030 0.661 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.175 -4.723 -1.101 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.419 -1.049 -0.683 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.228 -4.743 -2.449 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.112 -3.710 -2.962 1.00 0.00 H new ATOM 954 N CYS A 66 -2.772 -0.374 2.555 1.00 0.00 N ATOM 955 CA CYS A 66 -1.923 -0.133 3.715 1.00 0.00 C ATOM 956 C CYS A 66 -2.187 -1.167 4.806 1.00 0.00 C ATOM 957 O CYS A 66 -3.332 -1.542 5.057 1.00 0.00 O ATOM 958 CB CYS A 66 -2.162 1.275 4.264 1.00 0.00 C ATOM 959 SG CYS A 66 -3.727 1.461 5.178 1.00 0.00 S ATOM 0 H CYS A 66 -3.492 0.333 2.406 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.884 -0.221 3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.335 1.542 4.922 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.151 1.983 3.435 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.344 2.529 4.769 1.00 0.00 H new ATOM 964 N ALA A 67 -1.118 -1.624 5.451 1.00 0.00 N ATOM 965 CA ALA A 67 -1.234 -2.613 6.516 1.00 0.00 C ATOM 966 C ALA A 67 -2.526 -2.423 7.304 1.00 0.00 C ATOM 967 O ALA A 67 -3.359 -3.326 7.374 1.00 0.00 O ATOM 968 CB ALA A 67 -0.031 -2.532 7.444 1.00 0.00 C ATOM 0 H ALA A 67 -0.163 -1.325 5.255 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.261 -3.602 6.058 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.131 -3.276 8.235 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.880 -2.725 6.877 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.021 -1.537 7.886 1.00 0.00 H new ATOM 974 N ARG A 68 -2.685 -1.244 7.895 1.00 0.00 N ATOM 975 CA ARG A 68 -3.875 -0.937 8.680 1.00 0.00 C ATOM 976 C ARG A 68 -5.087 -1.695 8.147 1.00 0.00 C ATOM 977 O ARG A 68 -5.842 -2.296 8.912 1.00 0.00 O ATOM 978 CB ARG A 68 -4.151 0.568 8.659 1.00 0.00 C ATOM 979 CG ARG A 68 -3.494 1.323 9.803 1.00 0.00 C ATOM 980 CD ARG A 68 -4.362 1.311 11.051 1.00 0.00 C ATOM 981 NE ARG A 68 -5.403 2.334 11.003 1.00 0.00 N ATOM 982 CZ ARG A 68 -5.961 2.866 12.086 1.00 0.00 C ATOM 983 NH1 ARG A 68 -5.579 2.473 13.293 1.00 0.00 N ATOM 984 NH2 ARG A 68 -6.902 3.793 11.961 1.00 0.00 N ATOM 0 H ARG A 68 -2.005 -0.485 7.845 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.694 -1.252 9.708 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.799 0.980 7.713 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.228 0.732 8.697 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.526 0.875 10.028 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.306 2.353 9.500 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -4.823 0.330 11.163 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -3.737 1.471 11.929 1.00 0.00 H new ATOM 0 HE ARG A 68 -5.719 2.658 10.089 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -4.855 1.761 13.392 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -6.009 2.883 14.122 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -7.198 4.098 11.034 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -7.330 4.201 12.792 1.00 0.00 H new ATOM 998 N CYS A 69 -5.268 -1.661 6.831 1.00 0.00 N ATOM 999 CA CYS A 69 -6.389 -2.343 6.196 1.00 0.00 C ATOM 1000 C CYS A 69 -6.088 -3.828 6.010 1.00 0.00 C ATOM 1001 O CYS A 69 -6.897 -4.686 6.362 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.702 -1.702 4.842 1.00 0.00 C ATOM 1003 SG CYS A 69 -7.272 0.025 4.952 1.00 0.00 S ATOM 0 H CYS A 69 -4.653 -1.168 6.184 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.258 -2.245 6.847 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.809 -1.740 4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.466 -2.295 4.339 1.00 0.00 H new ATOM 0 HG CYS A 69 -6.244 0.817 5.027 1.00 0.00 H new ATOM 1008 N THR A 70 -4.917 -4.123 5.453 1.00 0.00 N ATOM 1009 CA THR A 70 -4.508 -5.502 5.219 1.00 0.00 C ATOM 1010 C THR A 70 -4.781 -6.371 6.441 1.00 0.00 C ATOM 1011 O THR A 70 -5.313 -7.476 6.324 1.00 0.00 O ATOM 1012 CB THR A 70 -3.012 -5.592 4.863 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.713 -4.707 3.778 1.00 0.00 O ATOM 1014 CG2 THR A 70 -2.631 -7.015 4.482 1.00 0.00 C ATOM 0 H THR A 70 -4.235 -3.425 5.156 1.00 0.00 H new ATOM 0 HA THR A 70 -5.097 -5.868 4.378 1.00 0.00 H new ATOM 0 HB THR A 70 -2.434 -5.300 5.740 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.760 -4.769 3.559 1.00 0.00 H new ATOM 0 HG21 THR A 70 -1.570 -7.054 4.235 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.833 -7.682 5.320 1.00 0.00 H new ATOM 0 HG23 THR A 70 -3.217 -7.330 3.618 1.00 0.00 H new