USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 465 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 28 LYS NZ :NH3+ -171:sc= -3.01! (180deg=-3.25!) USER MOD Set 1.2: A 34 SER OG : rot -136:sc= 0.0335 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.529 X(o=-0.53,f=-0.059) USER MOD Single : A 23 THR OG1 : rot 66:sc= 0.142 USER MOD Single : A 29 GLN :FLIP amide:sc= -7.13! C(o=-12!,f=-7.1!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.212 X(o=-0.21,f=0) USER MOD Single : A 44 THR OG1 : rot -35:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -165:sc= -0.0475 (180deg=-0.333) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.389 X(o=-0.39,f=0) USER MOD Single : A 60 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00452) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot -160:sc= -1.48 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0.0155 USER MOD Single : A 66 GLN : amide:sc= -3.03! C(o=-3!,f=-2.9!) USER MOD Single : A 69 CYS SG : rot -64:sc= -0.363 USER MOD ----------------------------------------------------------------- ATOM 184 N ALA A 18 -5.667 16.004 -2.485 1.00 0.00 N ATOM 185 CA ALA A 18 -6.106 16.995 -1.509 1.00 0.00 C ATOM 186 C ALA A 18 -4.917 17.698 -0.862 1.00 0.00 C ATOM 187 O ALA A 18 -3.988 17.036 -0.408 1.00 0.00 O ATOM 188 CB ALA A 18 -6.973 16.338 -0.446 1.00 0.00 C ATOM 0 HA ALA A 18 -6.696 17.747 -2.034 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.294 17.088 0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.848 15.889 -0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.399 15.565 0.065 1.00 0.00 H new ATOM 194 N SER A 19 -4.935 19.030 -0.809 1.00 0.00 N ATOM 195 CA SER A 19 -3.836 19.768 -0.189 1.00 0.00 C ATOM 196 C SER A 19 -3.530 19.188 1.192 1.00 0.00 C ATOM 197 O SER A 19 -2.383 19.178 1.640 1.00 0.00 O ATOM 198 CB SER A 19 -4.190 21.251 -0.068 1.00 0.00 C ATOM 199 OG SER A 19 -3.069 22.012 0.349 1.00 0.00 O ATOM 0 H SER A 19 -5.686 19.612 -1.181 1.00 0.00 H new ATOM 0 HA SER A 19 -2.952 19.672 -0.819 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.548 21.622 -1.028 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.004 21.376 0.646 1.00 0.00 H new ATOM 0 HG SER A 19 -3.322 22.956 0.417 1.00 0.00 H new ATOM 205 N HIS A 20 -4.573 18.675 1.840 1.00 0.00 N ATOM 206 CA HIS A 20 -4.454 18.050 3.154 1.00 0.00 C ATOM 207 C HIS A 20 -3.515 16.844 3.098 1.00 0.00 C ATOM 208 O HIS A 20 -2.975 16.413 4.118 1.00 0.00 O ATOM 209 CB HIS A 20 -5.829 17.619 3.665 1.00 0.00 C ATOM 210 CG HIS A 20 -5.809 17.088 5.065 1.00 0.00 C ATOM 211 ND1 HIS A 20 -6.794 16.267 5.573 1.00 0.00 N ATOM 212 CD2 HIS A 20 -4.916 17.265 6.067 1.00 0.00 C ATOM 213 CE1 HIS A 20 -6.508 15.964 6.827 1.00 0.00 C ATOM 214 NE2 HIS A 20 -5.375 16.556 7.150 1.00 0.00 N ATOM 0 H HIS A 20 -5.523 18.681 1.469 1.00 0.00 H new ATOM 0 HA HIS A 20 -4.035 18.784 3.842 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -6.508 18.470 3.618 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -6.231 16.854 3.001 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -4.012 17.854 6.023 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -7.101 15.338 7.477 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.914 16.497 8.058 1.00 0.00 H new ATOM 223 N ILE A 21 -3.298 16.332 1.889 1.00 0.00 N ATOM 224 CA ILE A 21 -2.394 15.208 1.678 1.00 0.00 C ATOM 225 C ILE A 21 -0.958 15.710 1.609 1.00 0.00 C ATOM 226 O ILE A 21 -0.029 15.045 2.067 1.00 0.00 O ATOM 227 CB ILE A 21 -2.729 14.436 0.384 1.00 0.00 C ATOM 228 CG1 ILE A 21 -4.205 14.035 0.369 1.00 0.00 C ATOM 229 CG2 ILE A 21 -1.837 13.205 0.248 1.00 0.00 C ATOM 230 CD1 ILE A 21 -4.614 13.273 -0.872 1.00 0.00 C ATOM 0 H ILE A 21 -3.739 16.681 1.038 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.514 14.525 2.519 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.541 15.090 -0.467 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.415 13.423 1.246 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.817 14.933 0.452 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.088 12.674 -0.670 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.792 13.515 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.993 12.547 1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.673 13.022 -0.812 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.436 13.890 -1.753 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.028 12.357 -0.946 1.00 0.00 H new ATOM 242 N LEU A 22 -0.789 16.897 1.026 1.00 0.00 N ATOM 243 CA LEU A 22 0.526 17.510 0.882 1.00 0.00 C ATOM 244 C LEU A 22 1.129 17.855 2.241 1.00 0.00 C ATOM 245 O LEU A 22 2.295 17.568 2.499 1.00 0.00 O ATOM 246 CB LEU A 22 0.429 18.771 0.021 1.00 0.00 C ATOM 247 CG LEU A 22 0.262 18.518 -1.479 1.00 0.00 C ATOM 248 CD1 LEU A 22 -0.608 19.595 -2.110 1.00 0.00 C ATOM 249 CD2 LEU A 22 1.621 18.459 -2.162 1.00 0.00 C ATOM 0 H LEU A 22 -1.554 17.454 0.644 1.00 0.00 H new ATOM 0 HA LEU A 22 1.180 16.788 0.393 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.414 19.367 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.327 19.369 0.176 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.234 17.557 -1.614 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.715 19.398 -3.177 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.591 19.590 -1.640 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.142 20.570 -1.966 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.485 18.278 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.142 19.405 -2.018 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.211 17.651 -1.730 1.00 0.00 H new ATOM 261 N THR A 23 0.327 18.468 3.108 1.00 0.00 N ATOM 262 CA THR A 23 0.790 18.843 4.443 1.00 0.00 C ATOM 263 C THR A 23 1.309 17.617 5.187 1.00 0.00 C ATOM 264 O THR A 23 2.359 17.657 5.829 1.00 0.00 O ATOM 265 CB THR A 23 -0.345 19.500 5.236 1.00 0.00 C ATOM 266 OG1 THR A 23 -1.578 19.376 4.548 1.00 0.00 O ATOM 267 CG2 THR A 23 -0.115 20.971 5.502 1.00 0.00 C ATOM 0 H THR A 23 -0.643 18.715 2.912 1.00 0.00 H new ATOM 0 HA THR A 23 1.604 19.560 4.338 1.00 0.00 H new ATOM 0 HB THR A 23 -0.371 18.973 6.190 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.832 18.431 4.500 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.955 21.374 6.067 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.803 21.098 6.076 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.026 21.503 4.555 1.00 0.00 H new ATOM 275 N ALA A 24 0.575 16.521 5.056 1.00 0.00 N ATOM 276 CA ALA A 24 0.950 15.261 5.666 1.00 0.00 C ATOM 277 C ALA A 24 2.117 14.647 4.906 1.00 0.00 C ATOM 278 O ALA A 24 2.953 13.959 5.481 1.00 0.00 O ATOM 279 CB ALA A 24 -0.238 14.313 5.693 1.00 0.00 C ATOM 0 H ALA A 24 -0.295 16.484 4.524 1.00 0.00 H new ATOM 0 HA ALA A 24 1.262 15.441 6.695 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.059 13.371 6.154 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.047 14.760 6.270 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.578 14.127 4.674 1.00 0.00 H new ATOM 285 N LEU A 25 2.170 14.910 3.604 1.00 0.00 N ATOM 286 CA LEU A 25 3.240 14.389 2.766 1.00 0.00 C ATOM 287 C LEU A 25 4.567 15.034 3.147 1.00 0.00 C ATOM 288 O LEU A 25 5.588 14.360 3.245 1.00 0.00 O ATOM 289 CB LEU A 25 2.924 14.649 1.292 1.00 0.00 C ATOM 290 CG LEU A 25 2.397 13.439 0.521 1.00 0.00 C ATOM 291 CD1 LEU A 25 1.917 13.852 -0.861 1.00 0.00 C ATOM 292 CD2 LEU A 25 3.469 12.365 0.418 1.00 0.00 C ATOM 0 H LEU A 25 1.485 15.480 3.109 1.00 0.00 H new ATOM 0 HA LEU A 25 3.320 13.313 2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.187 15.450 1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.828 15.009 0.800 1.00 0.00 H new ATOM 0 HG LEU A 25 1.549 13.026 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.546 12.977 -1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.116 14.585 -0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.745 14.291 -1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.077 11.511 -0.134 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.337 12.767 -0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.762 12.047 1.418 1.00 0.00 H new ATOM 304 N ARG A 26 4.526 16.346 3.373 1.00 0.00 N ATOM 305 CA ARG A 26 5.697 17.112 3.756 1.00 0.00 C ATOM 306 C ARG A 26 6.184 16.716 5.155 1.00 0.00 C ATOM 307 O ARG A 26 7.275 17.101 5.576 1.00 0.00 O ATOM 308 CB ARG A 26 5.359 18.605 3.745 1.00 0.00 C ATOM 309 CG ARG A 26 6.574 19.504 3.586 1.00 0.00 C ATOM 310 CD ARG A 26 6.606 20.591 4.649 1.00 0.00 C ATOM 311 NE ARG A 26 7.969 21.004 4.971 1.00 0.00 N ATOM 312 CZ ARG A 26 8.679 21.859 4.238 1.00 0.00 C ATOM 313 NH1 ARG A 26 8.161 22.391 3.138 1.00 0.00 N ATOM 314 NH2 ARG A 26 9.911 22.183 4.606 1.00 0.00 N ATOM 0 H ARG A 26 3.675 16.903 3.294 1.00 0.00 H new ATOM 0 HA ARG A 26 6.491 16.901 3.040 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.661 18.805 2.932 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.848 18.860 4.673 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.482 18.905 3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.563 19.961 2.597 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.039 21.454 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.114 20.229 5.552 1.00 0.00 H new ATOM 0 HE ARG A 26 8.403 20.614 5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.214 22.145 2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.710 23.045 2.581 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.314 21.777 5.450 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.455 22.838 4.045 1.00 0.00 H new ATOM 328 N GLU A 27 5.353 15.959 5.873 1.00 0.00 N ATOM 329 CA GLU A 27 5.685 15.525 7.229 1.00 0.00 C ATOM 330 C GLU A 27 5.440 14.033 7.451 1.00 0.00 C ATOM 331 O GLU A 27 6.377 13.253 7.624 1.00 0.00 O ATOM 332 CB GLU A 27 4.877 16.334 8.247 1.00 0.00 C ATOM 333 CG GLU A 27 5.365 17.765 8.411 1.00 0.00 C ATOM 334 CD GLU A 27 4.291 18.789 8.103 1.00 0.00 C ATOM 335 OE1 GLU A 27 3.204 18.709 8.712 1.00 0.00 O ATOM 336 OE2 GLU A 27 4.535 19.670 7.252 1.00 0.00 O ATOM 0 H GLU A 27 4.446 15.634 5.538 1.00 0.00 H new ATOM 0 HA GLU A 27 6.752 15.701 7.366 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.831 16.348 7.940 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.918 15.832 9.213 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.717 17.910 9.433 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.218 17.931 7.754 1.00 0.00 H new ATOM 343 N LYS A 28 4.163 13.660 7.481 1.00 0.00 N ATOM 344 CA LYS A 28 3.751 12.275 7.726 1.00 0.00 C ATOM 345 C LYS A 28 4.484 11.267 6.832 1.00 0.00 C ATOM 346 O LYS A 28 5.050 11.626 5.799 1.00 0.00 O ATOM 347 CB LYS A 28 2.222 12.174 7.555 1.00 0.00 C ATOM 348 CG LYS A 28 1.723 11.022 6.688 1.00 0.00 C ATOM 349 CD LYS A 28 1.521 11.436 5.235 1.00 0.00 C ATOM 350 CE LYS A 28 2.781 11.258 4.394 1.00 0.00 C ATOM 351 NZ LYS A 28 2.457 10.965 2.971 1.00 0.00 N ATOM 0 H LYS A 28 3.385 14.304 7.337 1.00 0.00 H new ATOM 0 HA LYS A 28 4.027 12.011 8.747 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.771 12.082 8.543 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.861 13.109 7.126 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.438 10.200 6.733 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.782 10.648 7.091 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.713 10.846 4.802 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.209 12.480 5.198 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.387 12.162 4.450 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.381 10.446 4.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.326 10.701 2.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.777 10.180 2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.042 11.810 2.529 1.00 0.00 H new ATOM 365 N GLN A 29 4.440 9.993 7.244 1.00 0.00 N ATOM 366 CA GLN A 29 5.065 8.903 6.492 1.00 0.00 C ATOM 367 C GLN A 29 4.142 8.466 5.360 1.00 0.00 C ATOM 368 O GLN A 29 2.926 8.513 5.494 1.00 0.00 O ATOM 369 CB GLN A 29 5.384 7.718 7.422 1.00 0.00 C ATOM 370 CG GLN A 29 4.955 6.351 6.886 1.00 0.00 C ATOM 371 CD GLN A 29 5.751 5.913 5.669 1.00 0.00 C ATOM 372 OE1 GLN A 29 5.051 5.493 4.616 1.00 0.00 O flip ATOM 373 NE2 GLN A 29 6.981 5.953 5.673 1.00 0.00 N flip ATOM 0 H GLN A 29 3.974 9.693 8.100 1.00 0.00 H new ATOM 0 HA GLN A 29 6.003 9.258 6.065 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.458 7.699 7.609 1.00 0.00 H new ATOM 0 HB3 GLN A 29 4.896 7.886 8.382 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.068 5.606 7.674 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.896 6.384 6.628 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.478 6.282 6.501 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.504 5.658 4.848 1.00 0.00 H new ATOM 382 N ALA A 30 4.724 8.104 4.232 1.00 0.00 N ATOM 383 CA ALA A 30 3.993 7.726 3.028 1.00 0.00 C ATOM 384 C ALA A 30 2.729 6.939 3.262 1.00 0.00 C ATOM 385 O ALA A 30 2.440 6.476 4.366 1.00 0.00 O ATOM 386 CB ALA A 30 4.895 6.880 2.164 1.00 0.00 C ATOM 0 H ALA A 30 5.737 8.062 4.121 1.00 0.00 H new ATOM 0 HA ALA A 30 3.696 8.666 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.363 6.589 1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.783 7.452 1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.192 5.987 2.714 1.00 0.00 H new ATOM 392 N PRO A 31 1.964 6.763 2.171 1.00 0.00 N ATOM 393 CA PRO A 31 0.727 6.015 2.197 1.00 0.00 C ATOM 394 C PRO A 31 0.888 4.680 2.897 1.00 0.00 C ATOM 395 O PRO A 31 -0.104 4.111 3.355 1.00 0.00 O ATOM 396 CB PRO A 31 0.388 5.810 0.723 1.00 0.00 C ATOM 397 CG PRO A 31 1.045 6.942 0.021 1.00 0.00 C ATOM 398 CD PRO A 31 2.274 7.275 0.820 1.00 0.00 C ATOM 0 HA PRO A 31 -0.053 6.540 2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.760 4.851 0.361 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -0.690 5.816 0.561 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.308 6.667 -1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.377 7.801 -0.042 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.162 6.798 0.405 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.465 8.348 0.833 1.00 0.00 H new ATOM 406 N GLU A 32 2.125 4.152 3.001 1.00 0.00 N ATOM 407 CA GLU A 32 2.359 2.885 3.660 1.00 0.00 C ATOM 408 C GLU A 32 1.638 2.853 4.972 1.00 0.00 C ATOM 409 O GLU A 32 0.871 1.937 5.269 1.00 0.00 O ATOM 410 CB GLU A 32 3.854 2.725 3.963 1.00 0.00 C ATOM 411 CG GLU A 32 4.231 1.347 4.474 1.00 0.00 C ATOM 412 CD GLU A 32 5.304 1.397 5.543 1.00 0.00 C ATOM 413 OE1 GLU A 32 5.091 2.083 6.565 1.00 0.00 O ATOM 414 OE2 GLU A 32 6.357 0.752 5.358 1.00 0.00 O ATOM 0 H GLU A 32 2.966 4.596 2.632 1.00 0.00 H new ATOM 0 HA GLU A 32 2.007 2.089 3.004 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.423 2.935 3.057 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.147 3.470 4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.344 0.857 4.877 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.581 0.737 3.641 1.00 0.00 H new ATOM 421 N LEU A 33 1.932 3.866 5.776 1.00 0.00 N ATOM 422 CA LEU A 33 1.350 3.953 7.080 1.00 0.00 C ATOM 423 C LEU A 33 0.404 5.139 7.246 1.00 0.00 C ATOM 424 O LEU A 33 -0.366 5.178 8.206 1.00 0.00 O ATOM 425 CB LEU A 33 2.442 3.991 8.151 1.00 0.00 C ATOM 426 CG LEU A 33 2.716 2.655 8.842 1.00 0.00 C ATOM 427 CD1 LEU A 33 4.087 2.665 9.500 1.00 0.00 C ATOM 428 CD2 LEU A 33 1.634 2.354 9.868 1.00 0.00 C ATOM 0 H LEU A 33 2.567 4.627 5.537 1.00 0.00 H new ATOM 0 HA LEU A 33 0.744 3.056 7.204 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.367 4.343 7.693 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.162 4.724 8.908 1.00 0.00 H new ATOM 0 HG LEU A 33 2.703 1.869 8.087 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.264 1.706 9.987 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.853 2.835 8.743 1.00 0.00 H new ATOM 0 HD13 LEU A 33 4.128 3.462 10.243 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.845 1.399 10.350 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.615 3.144 10.619 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.665 2.303 9.371 1.00 0.00 H new ATOM 440 N SER A 34 0.454 6.115 6.342 1.00 0.00 N ATOM 441 CA SER A 34 -0.424 7.276 6.474 1.00 0.00 C ATOM 442 C SER A 34 -1.710 7.160 5.657 1.00 0.00 C ATOM 443 O SER A 34 -2.727 7.756 6.016 1.00 0.00 O ATOM 444 CB SER A 34 0.309 8.539 6.055 1.00 0.00 C ATOM 445 OG SER A 34 0.669 8.491 4.685 1.00 0.00 O ATOM 0 H SER A 34 1.074 6.128 5.532 1.00 0.00 H new ATOM 0 HA SER A 34 -0.706 7.321 7.526 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.324 9.408 6.237 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.204 8.663 6.665 1.00 0.00 H new ATOM 0 HG SER A 34 1.592 8.802 4.578 1.00 0.00 H new ATOM 451 N LEU A 35 -1.664 6.445 4.539 1.00 0.00 N ATOM 452 CA LEU A 35 -2.838 6.337 3.673 1.00 0.00 C ATOM 453 C LEU A 35 -3.230 4.889 3.368 1.00 0.00 C ATOM 454 O LEU A 35 -2.743 3.954 4.004 1.00 0.00 O ATOM 455 CB LEU A 35 -2.611 7.130 2.395 1.00 0.00 C ATOM 456 CG LEU A 35 -2.210 8.591 2.621 1.00 0.00 C ATOM 457 CD1 LEU A 35 -1.199 9.042 1.579 1.00 0.00 C ATOM 458 CD2 LEU A 35 -3.437 9.492 2.600 1.00 0.00 C ATOM 0 H LEU A 35 -0.842 5.938 4.212 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.682 6.763 4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.834 6.639 1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -3.523 7.104 1.799 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.743 8.667 3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.929 10.083 1.760 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.307 8.419 1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.635 8.948 0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.132 10.526 2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.934 9.408 1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -4.125 9.189 3.389 1.00 0.00 H new ATOM 470 N SER A 36 -4.144 4.719 2.403 1.00 0.00 N ATOM 471 CA SER A 36 -4.637 3.412 2.027 1.00 0.00 C ATOM 472 C SER A 36 -4.064 2.940 0.691 1.00 0.00 C ATOM 473 O SER A 36 -3.038 3.430 0.220 1.00 0.00 O ATOM 474 CB SER A 36 -6.166 3.435 1.970 1.00 0.00 C ATOM 475 OG SER A 36 -6.693 4.449 2.806 1.00 0.00 O ATOM 0 H SER A 36 -4.553 5.487 1.871 1.00 0.00 H new ATOM 0 HA SER A 36 -4.307 2.702 2.785 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.492 3.600 0.943 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.559 2.466 2.277 1.00 0.00 H new ATOM 0 HG SER A 36 -7.671 4.443 2.750 1.00 0.00 H new ATOM 481 N SER A 37 -4.740 1.953 0.122 1.00 0.00 N ATOM 482 CA SER A 37 -4.347 1.321 -1.139 1.00 0.00 C ATOM 483 C SER A 37 -4.122 2.310 -2.283 1.00 0.00 C ATOM 484 O SER A 37 -3.040 2.350 -2.868 1.00 0.00 O ATOM 485 CB SER A 37 -5.415 0.308 -1.556 1.00 0.00 C ATOM 486 OG SER A 37 -4.993 -0.443 -2.681 1.00 0.00 O ATOM 0 H SER A 37 -5.590 1.559 0.525 1.00 0.00 H new ATOM 0 HA SER A 37 -3.390 0.834 -0.952 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.627 -0.364 -0.725 1.00 0.00 H new ATOM 0 HB3 SER A 37 -6.343 0.829 -1.790 1.00 0.00 H new ATOM 0 HG SER A 37 -5.692 -1.084 -2.927 1.00 0.00 H new ATOM 492 N GLN A 38 -5.150 3.077 -2.627 1.00 0.00 N ATOM 493 CA GLN A 38 -5.054 4.026 -3.734 1.00 0.00 C ATOM 494 C GLN A 38 -3.958 5.055 -3.519 1.00 0.00 C ATOM 495 O GLN A 38 -3.364 5.546 -4.480 1.00 0.00 O ATOM 496 CB GLN A 38 -6.383 4.749 -3.937 1.00 0.00 C ATOM 497 CG GLN A 38 -7.355 4.002 -4.837 1.00 0.00 C ATOM 498 CD GLN A 38 -7.292 4.471 -6.277 1.00 0.00 C ATOM 499 OE1 GLN A 38 -8.211 5.122 -6.771 1.00 0.00 O ATOM 500 NE2 GLN A 38 -6.202 4.139 -6.960 1.00 0.00 N ATOM 0 H GLN A 38 -6.056 3.062 -2.159 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.805 3.445 -4.622 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.851 4.909 -2.966 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.189 5.733 -4.364 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.136 2.935 -4.796 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.369 4.134 -4.460 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.464 3.598 -6.510 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.103 4.425 -7.934 1.00 0.00 H new ATOM 509 N ASP A 39 -3.701 5.398 -2.268 1.00 0.00 N ATOM 510 CA ASP A 39 -2.686 6.390 -1.965 1.00 0.00 C ATOM 511 C ASP A 39 -1.287 5.863 -2.247 1.00 0.00 C ATOM 512 O ASP A 39 -0.522 6.503 -2.968 1.00 0.00 O ATOM 513 CB ASP A 39 -2.802 6.847 -0.519 1.00 0.00 C ATOM 514 CG ASP A 39 -3.775 8.000 -0.365 1.00 0.00 C ATOM 515 OD1 ASP A 39 -3.427 9.130 -0.766 1.00 0.00 O ATOM 516 OD2 ASP A 39 -4.887 7.772 0.157 1.00 0.00 O ATOM 0 H ASP A 39 -4.176 5.008 -1.454 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.855 7.246 -2.618 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.129 6.012 0.100 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.820 7.150 -0.154 1.00 0.00 H new ATOM 521 N LEU A 40 -0.938 4.700 -1.693 1.00 0.00 N ATOM 522 CA LEU A 40 0.390 4.133 -1.930 1.00 0.00 C ATOM 523 C LEU A 40 0.650 4.014 -3.430 1.00 0.00 C ATOM 524 O LEU A 40 1.789 4.113 -3.882 1.00 0.00 O ATOM 525 CB LEU A 40 0.539 2.744 -1.284 1.00 0.00 C ATOM 526 CG LEU A 40 -0.291 2.486 -0.019 1.00 0.00 C ATOM 527 CD1 LEU A 40 -1.318 1.400 -0.283 1.00 0.00 C ATOM 528 CD2 LEU A 40 0.597 2.082 1.144 1.00 0.00 C ATOM 0 H LEU A 40 -1.542 4.143 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 40 1.117 4.806 -1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.273 1.992 -2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.590 2.592 -1.039 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.802 3.412 0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.902 1.224 0.620 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.982 1.715 -1.088 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.809 0.480 -0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.018 1.906 2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.137 1.170 0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.310 2.880 1.352 1.00 0.00 H new ATOM 540 N GLU A 41 -0.419 3.784 -4.196 1.00 0.00 N ATOM 541 CA GLU A 41 -0.308 3.633 -5.645 1.00 0.00 C ATOM 542 C GLU A 41 -0.093 4.975 -6.344 1.00 0.00 C ATOM 543 O GLU A 41 0.916 5.171 -7.019 1.00 0.00 O ATOM 544 CB GLU A 41 -1.562 2.952 -6.200 1.00 0.00 C ATOM 545 CG GLU A 41 -1.414 1.449 -6.370 1.00 0.00 C ATOM 546 CD GLU A 41 -1.498 1.013 -7.820 1.00 0.00 C ATOM 547 OE1 GLU A 41 -2.173 1.705 -8.610 1.00 0.00 O ATOM 548 OE2 GLU A 41 -0.890 -0.022 -8.164 1.00 0.00 O ATOM 0 H GLU A 41 -1.369 3.699 -3.836 1.00 0.00 H new ATOM 0 HA GLU A 41 0.565 3.012 -5.844 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.400 3.153 -5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.809 3.396 -7.164 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.457 1.133 -5.955 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.192 0.944 -5.797 1.00 0.00 H new ATOM 555 N LEU A 42 -1.041 5.896 -6.193 1.00 0.00 N ATOM 556 CA LEU A 42 -0.927 7.206 -6.830 1.00 0.00 C ATOM 557 C LEU A 42 0.314 7.935 -6.346 1.00 0.00 C ATOM 558 O LEU A 42 0.960 8.658 -7.105 1.00 0.00 O ATOM 559 CB LEU A 42 -2.182 8.044 -6.560 1.00 0.00 C ATOM 560 CG LEU A 42 -2.271 8.657 -5.161 1.00 0.00 C ATOM 561 CD1 LEU A 42 -1.750 10.085 -5.169 1.00 0.00 C ATOM 562 CD2 LEU A 42 -3.704 8.617 -4.651 1.00 0.00 C ATOM 0 H LEU A 42 -1.888 5.763 -5.641 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.835 7.056 -7.906 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.227 8.848 -7.294 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.059 7.417 -6.720 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.648 8.067 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.821 10.504 -4.165 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.709 10.091 -5.491 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.346 10.686 -5.856 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -3.748 9.057 -3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.346 9.182 -5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.046 7.583 -4.606 1.00 0.00 H new ATOM 574 N VAL A 43 0.656 7.724 -5.084 1.00 0.00 N ATOM 575 CA VAL A 43 1.837 8.349 -4.507 1.00 0.00 C ATOM 576 C VAL A 43 3.111 7.742 -5.099 1.00 0.00 C ATOM 577 O VAL A 43 4.101 8.445 -5.299 1.00 0.00 O ATOM 578 CB VAL A 43 1.852 8.212 -2.971 1.00 0.00 C ATOM 579 CG1 VAL A 43 3.198 8.635 -2.393 1.00 0.00 C ATOM 580 CG2 VAL A 43 0.722 9.025 -2.353 1.00 0.00 C ATOM 0 H VAL A 43 0.135 7.127 -4.442 1.00 0.00 H new ATOM 0 HA VAL A 43 1.801 9.410 -4.754 1.00 0.00 H new ATOM 0 HB VAL A 43 1.699 7.161 -2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.178 8.528 -1.308 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.986 8.005 -2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.394 9.676 -2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.747 8.917 -1.269 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.844 10.076 -2.616 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.235 8.665 -2.731 1.00 0.00 H new ATOM 590 N THR A 44 3.083 6.439 -5.383 1.00 0.00 N ATOM 591 CA THR A 44 4.247 5.764 -5.959 1.00 0.00 C ATOM 592 C THR A 44 4.573 6.339 -7.332 1.00 0.00 C ATOM 593 O THR A 44 5.734 6.387 -7.738 1.00 0.00 O ATOM 594 CB THR A 44 4.016 4.253 -6.043 1.00 0.00 C ATOM 595 OG1 THR A 44 5.252 3.562 -6.063 1.00 0.00 O ATOM 596 CG2 THR A 44 3.224 3.801 -7.257 1.00 0.00 C ATOM 0 H THR A 44 2.276 5.835 -5.226 1.00 0.00 H new ATOM 0 HA THR A 44 5.100 5.937 -5.304 1.00 0.00 H new ATOM 0 HB THR A 44 3.429 4.017 -5.155 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.913 4.089 -6.559 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.109 2.717 -7.234 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.240 4.270 -7.245 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.753 4.090 -8.165 1.00 0.00 H new ATOM 604 N LYS A 45 3.543 6.813 -8.029 1.00 0.00 N ATOM 605 CA LYS A 45 3.712 7.426 -9.332 1.00 0.00 C ATOM 606 C LYS A 45 4.163 8.857 -9.121 1.00 0.00 C ATOM 607 O LYS A 45 4.535 9.563 -10.060 1.00 0.00 O ATOM 608 CB LYS A 45 2.406 7.387 -10.126 1.00 0.00 C ATOM 609 CG LYS A 45 2.024 5.992 -10.597 1.00 0.00 C ATOM 610 CD LYS A 45 1.454 6.013 -12.006 1.00 0.00 C ATOM 611 CE LYS A 45 2.546 5.852 -13.050 1.00 0.00 C ATOM 612 NZ LYS A 45 3.187 7.152 -13.389 1.00 0.00 N ATOM 0 H LYS A 45 2.577 6.781 -7.704 1.00 0.00 H new ATOM 0 HA LYS A 45 4.458 6.876 -9.907 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.602 7.786 -9.508 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.497 8.042 -10.992 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.901 5.345 -10.568 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.290 5.565 -9.913 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.723 5.212 -12.116 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.926 6.952 -12.172 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.303 5.160 -12.680 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.123 5.410 -13.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.735 7.050 -14.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.453 7.877 -13.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.821 7.438 -12.616 1.00 0.00 H new ATOM 626 N GLU A 46 4.190 9.246 -7.849 1.00 0.00 N ATOM 627 CA GLU A 46 4.665 10.551 -7.459 1.00 0.00 C ATOM 628 C GLU A 46 6.004 10.348 -6.775 1.00 0.00 C ATOM 629 O GLU A 46 6.126 10.435 -5.555 1.00 0.00 O ATOM 630 CB GLU A 46 3.672 11.236 -6.516 1.00 0.00 C ATOM 631 CG GLU A 46 3.016 12.469 -7.116 1.00 0.00 C ATOM 632 CD GLU A 46 2.109 12.139 -8.284 1.00 0.00 C ATOM 633 OE1 GLU A 46 2.632 11.740 -9.347 1.00 0.00 O ATOM 634 OE2 GLU A 46 0.877 12.277 -8.137 1.00 0.00 O ATOM 0 H GLU A 46 3.883 8.662 -7.071 1.00 0.00 H new ATOM 0 HA GLU A 46 4.769 11.198 -8.330 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.897 10.522 -6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.190 11.519 -5.600 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.438 12.979 -6.345 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.789 13.163 -7.446 1.00 0.00 H new ATOM 641 N ASP A 47 6.989 10.005 -7.590 1.00 0.00 N ATOM 642 CA ASP A 47 8.338 9.700 -7.118 1.00 0.00 C ATOM 643 C ASP A 47 8.993 10.879 -6.393 1.00 0.00 C ATOM 644 O ASP A 47 8.503 12.007 -6.432 1.00 0.00 O ATOM 645 CB ASP A 47 9.208 9.274 -8.303 1.00 0.00 C ATOM 646 CG ASP A 47 9.322 7.768 -8.427 1.00 0.00 C ATOM 647 OD1 ASP A 47 8.274 7.105 -8.580 1.00 0.00 O ATOM 648 OD2 ASP A 47 10.458 7.252 -8.370 1.00 0.00 O ATOM 0 H ASP A 47 6.879 9.929 -8.601 1.00 0.00 H new ATOM 0 HA ASP A 47 8.253 8.888 -6.395 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.788 9.680 -9.223 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.204 9.703 -8.191 1.00 0.00 H new ATOM 653 N PRO A 48 10.118 10.599 -5.696 1.00 0.00 N ATOM 654 CA PRO A 48 10.878 11.591 -4.911 1.00 0.00 C ATOM 655 C PRO A 48 11.196 12.893 -5.651 1.00 0.00 C ATOM 656 O PRO A 48 11.736 13.819 -5.051 1.00 0.00 O ATOM 657 CB PRO A 48 12.185 10.856 -4.559 1.00 0.00 C ATOM 658 CG PRO A 48 12.177 9.604 -5.368 1.00 0.00 C ATOM 659 CD PRO A 48 10.735 9.271 -5.587 1.00 0.00 C ATOM 0 HA PRO A 48 10.288 11.917 -4.054 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.054 11.469 -4.796 1.00 0.00 H new ATOM 0 HB3 PRO A 48 12.233 10.633 -3.493 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.694 9.748 -6.317 1.00 0.00 H new ATOM 0 HG3 PRO A 48 12.690 8.797 -4.845 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.587 8.679 -6.490 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.320 8.697 -4.758 1.00 0.00 H new ATOM 667 N LYS A 49 10.865 12.986 -6.933 1.00 0.00 N ATOM 668 CA LYS A 49 11.130 14.207 -7.685 1.00 0.00 C ATOM 669 C LYS A 49 10.067 15.261 -7.374 1.00 0.00 C ATOM 670 O LYS A 49 10.365 16.353 -6.879 1.00 0.00 O ATOM 671 CB LYS A 49 11.155 13.916 -9.185 1.00 0.00 C ATOM 672 CG LYS A 49 12.419 13.209 -9.646 1.00 0.00 C ATOM 673 CD LYS A 49 12.432 11.751 -9.218 1.00 0.00 C ATOM 674 CE LYS A 49 13.358 10.919 -10.091 1.00 0.00 C ATOM 675 NZ LYS A 49 14.272 10.068 -9.280 1.00 0.00 N ATOM 0 H LYS A 49 10.418 12.242 -7.468 1.00 0.00 H new ATOM 0 HA LYS A 49 12.106 14.591 -7.387 1.00 0.00 H new ATOM 0 HB2 LYS A 49 10.291 13.303 -9.442 1.00 0.00 H new ATOM 0 HB3 LYS A 49 11.054 14.854 -9.731 1.00 0.00 H new ATOM 0 HG2 LYS A 49 12.496 13.271 -10.732 1.00 0.00 H new ATOM 0 HG3 LYS A 49 13.291 13.717 -9.235 1.00 0.00 H new ATOM 0 HD2 LYS A 49 12.750 11.679 -8.178 1.00 0.00 H new ATOM 0 HD3 LYS A 49 11.421 11.347 -9.271 1.00 0.00 H new ATOM 0 HE2 LYS A 49 12.764 10.287 -10.751 1.00 0.00 H new ATOM 0 HE3 LYS A 49 13.947 11.579 -10.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 14.886 9.517 -9.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 14.858 10.672 -8.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 13.711 9.420 -8.691 1.00 0.00 H new ATOM 689 N ALA A 50 8.817 14.893 -7.619 1.00 0.00 N ATOM 690 CA ALA A 50 7.696 15.771 -7.330 1.00 0.00 C ATOM 691 C ALA A 50 7.300 15.636 -5.875 1.00 0.00 C ATOM 692 O ALA A 50 7.082 16.626 -5.168 1.00 0.00 O ATOM 693 CB ALA A 50 6.519 15.468 -8.246 1.00 0.00 C ATOM 0 H ALA A 50 8.555 13.991 -8.018 1.00 0.00 H new ATOM 0 HA ALA A 50 8.000 16.801 -7.515 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.692 16.138 -8.010 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.819 15.613 -9.284 1.00 0.00 H new ATOM 0 HB3 ALA A 50 6.201 14.435 -8.101 1.00 0.00 H new ATOM 699 N LEU A 51 7.238 14.393 -5.425 1.00 0.00 N ATOM 700 CA LEU A 51 6.900 14.110 -4.050 1.00 0.00 C ATOM 701 C LEU A 51 7.790 14.922 -3.129 1.00 0.00 C ATOM 702 O LEU A 51 7.324 15.471 -2.137 1.00 0.00 O ATOM 703 CB LEU A 51 7.072 12.619 -3.757 1.00 0.00 C ATOM 704 CG LEU A 51 6.143 12.049 -2.681 1.00 0.00 C ATOM 705 CD1 LEU A 51 4.699 12.434 -2.958 1.00 0.00 C ATOM 706 CD2 LEU A 51 6.288 10.536 -2.603 1.00 0.00 C ATOM 0 H LEU A 51 7.418 13.568 -5.996 1.00 0.00 H new ATOM 0 HA LEU A 51 5.858 14.382 -3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.913 12.064 -4.681 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.104 12.443 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 51 6.429 12.474 -1.719 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.056 12.019 -2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.607 13.520 -2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.397 12.040 -3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.621 10.146 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.028 10.096 -3.566 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.318 10.282 -2.354 1.00 0.00 H new ATOM 718 N ALA A 52 9.072 15.014 -3.476 1.00 0.00 N ATOM 719 CA ALA A 52 10.022 15.772 -2.671 1.00 0.00 C ATOM 720 C ALA A 52 9.540 17.189 -2.455 1.00 0.00 C ATOM 721 O ALA A 52 9.438 17.649 -1.332 1.00 0.00 O ATOM 722 CB ALA A 52 11.394 15.779 -3.321 1.00 0.00 C ATOM 0 H ALA A 52 9.473 14.575 -4.305 1.00 0.00 H new ATOM 0 HA ALA A 52 10.099 15.283 -1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.087 16.350 -2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.755 14.755 -3.419 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.327 16.236 -4.308 1.00 0.00 H new ATOM 728 N VAL A 53 9.252 17.886 -3.540 1.00 0.00 N ATOM 729 CA VAL A 53 8.789 19.256 -3.448 1.00 0.00 C ATOM 730 C VAL A 53 7.636 19.381 -2.454 1.00 0.00 C ATOM 731 O VAL A 53 7.547 20.372 -1.729 1.00 0.00 O ATOM 732 CB VAL A 53 8.348 19.807 -4.816 1.00 0.00 C ATOM 733 CG1 VAL A 53 8.051 21.296 -4.723 1.00 0.00 C ATOM 734 CG2 VAL A 53 9.410 19.533 -5.869 1.00 0.00 C ATOM 0 H VAL A 53 9.331 17.526 -4.491 1.00 0.00 H new ATOM 0 HA VAL A 53 9.634 19.848 -3.095 1.00 0.00 H new ATOM 0 HB VAL A 53 7.432 19.296 -5.114 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.741 21.667 -5.700 1.00 0.00 H new ATOM 0 HG12 VAL A 53 7.252 21.463 -4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 53 8.947 21.826 -4.401 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.081 19.930 -6.829 1.00 0.00 H new ATOM 0 HG22 VAL A 53 10.344 20.015 -5.578 1.00 0.00 H new ATOM 0 HG23 VAL A 53 9.568 18.458 -5.955 1.00 0.00 H new ATOM 744 N ALA A 54 6.774 18.363 -2.389 1.00 0.00 N ATOM 745 CA ALA A 54 5.664 18.375 -1.436 1.00 0.00 C ATOM 746 C ALA A 54 6.179 18.090 -0.042 1.00 0.00 C ATOM 747 O ALA A 54 5.592 18.516 0.952 1.00 0.00 O ATOM 748 CB ALA A 54 4.600 17.366 -1.837 1.00 0.00 C ATOM 0 H ALA A 54 6.822 17.531 -2.977 1.00 0.00 H new ATOM 0 HA ALA A 54 5.205 19.364 -1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.784 17.391 -1.115 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.217 17.615 -2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 54 5.035 16.367 -1.857 1.00 0.00 H new ATOM 754 N LEU A 55 7.296 17.390 0.019 1.00 0.00 N ATOM 755 CA LEU A 55 7.922 17.067 1.268 1.00 0.00 C ATOM 756 C LEU A 55 9.366 17.482 1.204 1.00 0.00 C ATOM 757 O LEU A 55 10.247 16.680 1.468 1.00 0.00 O ATOM 758 CB LEU A 55 7.810 15.577 1.584 1.00 0.00 C ATOM 759 CG LEU A 55 7.571 14.683 0.394 1.00 0.00 C ATOM 760 CD1 LEU A 55 8.115 13.287 0.652 1.00 0.00 C ATOM 761 CD2 LEU A 55 6.092 14.633 0.046 1.00 0.00 C ATOM 0 H LEU A 55 7.788 17.034 -0.801 1.00 0.00 H new ATOM 0 HA LEU A 55 7.412 17.604 2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 55 8.727 15.257 2.080 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.996 15.433 2.295 1.00 0.00 H new ATOM 0 HG LEU A 55 8.105 15.101 -0.459 1.00 0.00 H new ATOM 0 HD11 LEU A 55 7.932 12.658 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 55 9.187 13.343 0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 55 7.616 12.857 1.521 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.943 13.982 -0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.531 14.244 0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.740 15.637 -0.192 1.00 0.00 H new ATOM 773 N ASN A 56 9.613 18.710 0.748 1.00 0.00 N ATOM 774 CA ASN A 56 10.970 19.189 0.567 1.00 0.00 C ATOM 775 C ASN A 56 11.915 18.648 1.631 1.00 0.00 C ATOM 776 O ASN A 56 12.181 19.272 2.659 1.00 0.00 O ATOM 777 CB ASN A 56 10.995 20.718 0.580 1.00 0.00 C ATOM 778 CG ASN A 56 12.054 21.285 -0.345 1.00 0.00 C ATOM 779 OD1 ASN A 56 13.018 21.906 0.105 1.00 0.00 O ATOM 780 ND2 ASN A 56 11.878 21.077 -1.644 1.00 0.00 N ATOM 0 H ASN A 56 8.889 19.384 0.500 1.00 0.00 H new ATOM 0 HA ASN A 56 11.317 18.824 -0.400 1.00 0.00 H new ATOM 0 HB2 ASN A 56 10.017 21.097 0.284 1.00 0.00 H new ATOM 0 HB3 ASN A 56 11.179 21.067 1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 56 12.557 21.437 -2.315 1.00 0.00 H new ATOM 0 HD22 ASN A 56 11.064 20.557 -1.972 1.00 0.00 H new ATOM 787 N TRP A 57 12.452 17.495 1.294 1.00 0.00 N ATOM 788 CA TRP A 57 13.440 16.782 2.088 1.00 0.00 C ATOM 789 C TRP A 57 14.417 16.197 1.104 1.00 0.00 C ATOM 790 O TRP A 57 14.319 16.461 -0.095 1.00 0.00 O ATOM 791 CB TRP A 57 12.895 15.610 2.917 1.00 0.00 C ATOM 792 CG TRP A 57 11.477 15.664 3.355 1.00 0.00 C ATOM 793 CD1 TRP A 57 10.748 16.733 3.771 1.00 0.00 C ATOM 794 CD2 TRP A 57 10.630 14.532 3.445 1.00 0.00 C ATOM 795 NE1 TRP A 57 9.457 16.325 4.067 1.00 0.00 N ATOM 796 CE2 TRP A 57 9.379 14.969 3.894 1.00 0.00 C ATOM 797 CE3 TRP A 57 10.825 13.183 3.169 1.00 0.00 C ATOM 798 CZ2 TRP A 57 8.313 14.093 4.078 1.00 0.00 C ATOM 799 CZ3 TRP A 57 9.772 12.312 3.351 1.00 0.00 C ATOM 800 CH2 TRP A 57 8.529 12.769 3.803 1.00 0.00 C ATOM 0 H TRP A 57 12.207 17.009 0.431 1.00 0.00 H new ATOM 0 HA TRP A 57 13.855 17.496 2.800 1.00 0.00 H new ATOM 0 HB2 TRP A 57 13.030 14.698 2.335 1.00 0.00 H new ATOM 0 HB3 TRP A 57 13.516 15.514 3.808 1.00 0.00 H new ATOM 0 HD1 TRP A 57 11.118 17.744 3.858 1.00 0.00 H new ATOM 0 HE1 TRP A 57 8.693 16.933 4.364 1.00 0.00 H new ATOM 0 HE3 TRP A 57 11.782 12.825 2.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 7.352 14.444 4.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 9.908 11.261 3.142 1.00 0.00 H new ATOM 0 HH2 TRP A 57 7.723 12.063 3.938 1.00 0.00 H new ATOM 811 N ASP A 58 15.315 15.353 1.566 1.00 0.00 N ATOM 812 CA ASP A 58 16.230 14.699 0.657 1.00 0.00 C ATOM 813 C ASP A 58 15.430 13.750 -0.218 1.00 0.00 C ATOM 814 O ASP A 58 14.705 12.902 0.300 1.00 0.00 O ATOM 815 CB ASP A 58 17.259 13.896 1.444 1.00 0.00 C ATOM 816 CG ASP A 58 18.103 14.764 2.356 1.00 0.00 C ATOM 817 OD1 ASP A 58 17.582 15.786 2.852 1.00 0.00 O ATOM 818 OD2 ASP A 58 19.284 14.422 2.576 1.00 0.00 O ATOM 0 H ASP A 58 15.430 15.107 2.549 1.00 0.00 H new ATOM 0 HA ASP A 58 16.746 15.444 0.051 1.00 0.00 H new ATOM 0 HB2 ASP A 58 16.746 13.141 2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 58 17.910 13.366 0.749 1.00 0.00 H new ATOM 823 N ILE A 59 15.544 13.872 -1.532 1.00 0.00 N ATOM 824 CA ILE A 59 14.810 12.996 -2.410 1.00 0.00 C ATOM 825 C ILE A 59 15.110 11.558 -2.054 1.00 0.00 C ATOM 826 O ILE A 59 14.287 10.666 -2.259 1.00 0.00 O ATOM 827 CB ILE A 59 15.161 13.234 -3.877 1.00 0.00 C ATOM 828 CG1 ILE A 59 16.668 13.092 -4.101 1.00 0.00 C ATOM 829 CG2 ILE A 59 14.672 14.602 -4.330 1.00 0.00 C ATOM 830 CD1 ILE A 59 17.048 12.886 -5.551 1.00 0.00 C ATOM 0 H ILE A 59 16.131 14.561 -2.002 1.00 0.00 H new ATOM 0 HA ILE A 59 13.749 13.208 -2.279 1.00 0.00 H new ATOM 0 HB ILE A 59 14.656 12.477 -4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 59 17.168 13.985 -3.726 1.00 0.00 H new ATOM 0 HG13 ILE A 59 17.036 12.250 -3.514 1.00 0.00 H new ATOM 0 HG21 ILE A 59 14.932 14.753 -5.378 1.00 0.00 H new ATOM 0 HG22 ILE A 59 13.590 14.659 -4.213 1.00 0.00 H new ATOM 0 HG23 ILE A 59 15.144 15.376 -3.724 1.00 0.00 H new ATOM 0 HD11 ILE A 59 18.131 12.794 -5.634 1.00 0.00 H new ATOM 0 HD12 ILE A 59 16.577 11.977 -5.925 1.00 0.00 H new ATOM 0 HD13 ILE A 59 16.711 13.739 -6.140 1.00 0.00 H new ATOM 842 N LYS A 60 16.294 11.349 -1.496 1.00 0.00 N ATOM 843 CA LYS A 60 16.700 10.030 -1.080 1.00 0.00 C ATOM 844 C LYS A 60 15.857 9.590 0.110 1.00 0.00 C ATOM 845 O LYS A 60 15.536 8.411 0.265 1.00 0.00 O ATOM 846 CB LYS A 60 18.187 10.010 -0.719 1.00 0.00 C ATOM 847 CG LYS A 60 19.106 9.959 -1.929 1.00 0.00 C ATOM 848 CD LYS A 60 20.324 10.850 -1.744 1.00 0.00 C ATOM 849 CE LYS A 60 21.314 10.243 -0.763 1.00 0.00 C ATOM 850 NZ LYS A 60 21.224 10.876 0.582 1.00 0.00 N ATOM 0 H LYS A 60 16.984 12.080 -1.324 1.00 0.00 H new ATOM 0 HA LYS A 60 16.545 9.335 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 60 18.422 10.898 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 60 18.387 9.146 -0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 60 19.428 8.932 -2.099 1.00 0.00 H new ATOM 0 HG3 LYS A 60 18.557 10.272 -2.817 1.00 0.00 H new ATOM 0 HD2 LYS A 60 20.812 11.005 -2.706 1.00 0.00 H new ATOM 0 HD3 LYS A 60 20.008 11.830 -1.385 1.00 0.00 H new ATOM 0 HE2 LYS A 60 21.126 9.173 -0.674 1.00 0.00 H new ATOM 0 HE3 LYS A 60 22.326 10.358 -1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 21.938 10.457 1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 21.395 11.898 0.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 20.276 10.715 0.979 1.00 0.00 H new ATOM 864 N LYS A 61 15.476 10.566 0.931 1.00 0.00 N ATOM 865 CA LYS A 61 14.642 10.311 2.095 1.00 0.00 C ATOM 866 C LYS A 61 13.189 10.129 1.679 1.00 0.00 C ATOM 867 O LYS A 61 12.516 9.186 2.117 1.00 0.00 O ATOM 868 CB LYS A 61 14.760 11.459 3.100 1.00 0.00 C ATOM 869 CG LYS A 61 14.403 11.061 4.524 1.00 0.00 C ATOM 870 CD LYS A 61 12.896 10.976 4.721 1.00 0.00 C ATOM 871 CE LYS A 61 12.470 9.592 5.185 1.00 0.00 C ATOM 872 NZ LYS A 61 11.409 9.658 6.228 1.00 0.00 N ATOM 0 H LYS A 61 15.735 11.545 0.807 1.00 0.00 H new ATOM 0 HA LYS A 61 14.988 9.393 2.570 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.781 11.842 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 61 14.109 12.274 2.785 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.856 10.097 4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 61 14.821 11.787 5.221 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.582 11.719 5.454 1.00 0.00 H new ATOM 0 HD3 LYS A 61 12.392 11.218 3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 61 12.106 9.019 4.332 1.00 0.00 H new ATOM 0 HE3 LYS A 61 13.335 9.059 5.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 11.146 8.694 6.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 11.765 10.182 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 10.574 10.144 5.843 1.00 0.00 H new ATOM 886 N THR A 62 12.692 11.019 0.814 1.00 0.00 N ATOM 887 CA THR A 62 11.322 10.912 0.356 1.00 0.00 C ATOM 888 C THR A 62 11.166 9.589 -0.372 1.00 0.00 C ATOM 889 O THR A 62 10.127 8.932 -0.307 1.00 0.00 O ATOM 890 CB THR A 62 10.966 12.078 -0.571 1.00 0.00 C ATOM 891 OG1 THR A 62 11.488 11.864 -1.869 1.00 0.00 O ATOM 892 CG2 THR A 62 11.483 13.414 -0.085 1.00 0.00 C ATOM 0 H THR A 62 13.215 11.805 0.428 1.00 0.00 H new ATOM 0 HA THR A 62 10.644 10.952 1.209 1.00 0.00 H new ATOM 0 HB THR A 62 9.877 12.112 -0.582 1.00 0.00 H new ATOM 0 HG1 THR A 62 11.537 12.718 -2.347 1.00 0.00 H new ATOM 0 HG21 THR A 62 11.194 14.194 -0.790 1.00 0.00 H new ATOM 0 HG22 THR A 62 11.058 13.634 0.894 1.00 0.00 H new ATOM 0 HG23 THR A 62 12.570 13.378 -0.009 1.00 0.00 H new ATOM 900 N GLU A 63 12.243 9.206 -1.053 1.00 0.00 N ATOM 901 CA GLU A 63 12.284 7.955 -1.792 1.00 0.00 C ATOM 902 C GLU A 63 11.988 6.789 -0.855 1.00 0.00 C ATOM 903 O GLU A 63 11.405 5.783 -1.256 1.00 0.00 O ATOM 904 CB GLU A 63 13.647 7.759 -2.461 1.00 0.00 C ATOM 905 CG GLU A 63 13.669 6.623 -3.471 1.00 0.00 C ATOM 906 CD GLU A 63 14.252 5.345 -2.901 1.00 0.00 C ATOM 907 OE1 GLU A 63 15.143 5.435 -2.031 1.00 0.00 O ATOM 908 OE2 GLU A 63 13.817 4.253 -3.324 1.00 0.00 O ATOM 0 H GLU A 63 13.103 9.751 -1.106 1.00 0.00 H new ATOM 0 HA GLU A 63 11.524 7.991 -2.572 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.934 8.684 -2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.396 7.566 -1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.654 6.431 -3.818 1.00 0.00 H new ATOM 0 HG3 GLU A 63 14.251 6.927 -4.341 1.00 0.00 H new ATOM 915 N THR A 64 12.371 6.957 0.409 1.00 0.00 N ATOM 916 CA THR A 64 12.126 5.944 1.424 1.00 0.00 C ATOM 917 C THR A 64 10.648 5.945 1.799 1.00 0.00 C ATOM 918 O THR A 64 10.065 4.905 2.107 1.00 0.00 O ATOM 919 CB THR A 64 12.984 6.206 2.663 1.00 0.00 C ATOM 920 OG1 THR A 64 14.157 6.922 2.318 1.00 0.00 O ATOM 921 CG2 THR A 64 13.410 4.940 3.374 1.00 0.00 C ATOM 0 H THR A 64 12.853 7.788 0.752 1.00 0.00 H new ATOM 0 HA THR A 64 12.396 4.968 1.021 1.00 0.00 H new ATOM 0 HB THR A 64 12.352 6.785 3.336 1.00 0.00 H new ATOM 0 HG1 THR A 64 14.692 7.081 3.124 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.015 5.197 4.243 1.00 0.00 H new ATOM 0 HG22 THR A 64 12.527 4.389 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 64 13.995 4.320 2.695 1.00 0.00 H new ATOM 929 N VAL A 65 10.043 7.128 1.745 1.00 0.00 N ATOM 930 CA VAL A 65 8.635 7.280 2.051 1.00 0.00 C ATOM 931 C VAL A 65 7.815 6.576 0.985 1.00 0.00 C ATOM 932 O VAL A 65 7.011 5.693 1.282 1.00 0.00 O ATOM 933 CB VAL A 65 8.263 8.787 2.142 1.00 0.00 C ATOM 934 CG1 VAL A 65 6.841 9.083 1.667 1.00 0.00 C ATOM 935 CG2 VAL A 65 8.453 9.277 3.568 1.00 0.00 C ATOM 0 H VAL A 65 10.514 7.996 1.490 1.00 0.00 H new ATOM 0 HA VAL A 65 8.417 6.827 3.018 1.00 0.00 H new ATOM 0 HB VAL A 65 8.933 9.323 1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 65 6.643 10.151 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 65 6.735 8.779 0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 65 6.130 8.530 2.281 1.00 0.00 H new ATOM 0 HG21 VAL A 65 8.191 10.333 3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 65 7.810 8.706 4.238 1.00 0.00 H new ATOM 0 HG23 VAL A 65 9.494 9.144 3.863 1.00 0.00 H new ATOM 945 N GLN A 66 8.025 6.967 -0.262 1.00 0.00 N ATOM 946 CA GLN A 66 7.291 6.372 -1.361 1.00 0.00 C ATOM 947 C GLN A 66 7.562 4.871 -1.481 1.00 0.00 C ATOM 948 O GLN A 66 6.632 4.075 -1.634 1.00 0.00 O ATOM 949 CB GLN A 66 7.592 7.088 -2.681 1.00 0.00 C ATOM 950 CG GLN A 66 9.067 7.139 -3.041 1.00 0.00 C ATOM 951 CD GLN A 66 9.359 6.486 -4.380 1.00 0.00 C ATOM 952 OE1 GLN A 66 10.341 5.759 -4.527 1.00 0.00 O ATOM 953 NE2 GLN A 66 8.502 6.744 -5.363 1.00 0.00 N ATOM 0 H GLN A 66 8.693 7.688 -0.534 1.00 0.00 H new ATOM 0 HA GLN A 66 6.231 6.496 -1.142 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.051 6.588 -3.484 1.00 0.00 H new ATOM 0 HB3 GLN A 66 7.208 8.107 -2.624 1.00 0.00 H new ATOM 0 HG2 GLN A 66 9.396 8.178 -3.067 1.00 0.00 H new ATOM 0 HG3 GLN A 66 9.645 6.641 -2.263 1.00 0.00 H new ATOM 0 HE21 GLN A 66 7.701 7.353 -5.195 1.00 0.00 H new ATOM 0 HE22 GLN A 66 8.645 6.333 -6.285 1.00 0.00 H new ATOM 962 N GLU A 67 8.828 4.477 -1.401 1.00 0.00 N ATOM 963 CA GLU A 67 9.182 3.066 -1.496 1.00 0.00 C ATOM 964 C GLU A 67 8.484 2.267 -0.397 1.00 0.00 C ATOM 965 O GLU A 67 8.226 1.073 -0.551 1.00 0.00 O ATOM 966 CB GLU A 67 10.704 2.879 -1.421 1.00 0.00 C ATOM 967 CG GLU A 67 11.265 2.905 -0.010 1.00 0.00 C ATOM 968 CD GLU A 67 11.333 1.525 0.615 1.00 0.00 C ATOM 969 OE1 GLU A 67 12.186 0.720 0.189 1.00 0.00 O ATOM 970 OE2 GLU A 67 10.530 1.250 1.534 1.00 0.00 O ATOM 0 H GLU A 67 9.619 5.108 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 67 8.844 2.692 -2.462 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.966 1.929 -1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.185 3.663 -2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.264 3.342 -0.028 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.646 3.551 0.612 1.00 0.00 H new ATOM 977 N ALA A 68 8.181 2.938 0.712 1.00 0.00 N ATOM 978 CA ALA A 68 7.512 2.297 1.837 1.00 0.00 C ATOM 979 C ALA A 68 6.050 1.976 1.521 1.00 0.00 C ATOM 980 O ALA A 68 5.604 0.846 1.714 1.00 0.00 O ATOM 981 CB ALA A 68 7.601 3.179 3.074 1.00 0.00 C ATOM 0 H ALA A 68 8.389 3.926 0.854 1.00 0.00 H new ATOM 0 HA ALA A 68 8.023 1.354 2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 68 7.097 2.689 3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 68 8.648 3.344 3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 68 7.121 4.137 2.873 1.00 0.00 H new ATOM 987 N CYS A 69 5.303 2.974 1.045 1.00 0.00 N ATOM 988 CA CYS A 69 3.886 2.788 0.723 1.00 0.00 C ATOM 989 C CYS A 69 3.689 1.623 -0.231 1.00 0.00 C ATOM 990 O CYS A 69 2.729 0.860 -0.128 1.00 0.00 O ATOM 991 CB CYS A 69 3.308 4.074 0.122 1.00 0.00 C ATOM 992 SG CYS A 69 3.806 4.400 -1.589 1.00 0.00 S ATOM 0 H CYS A 69 5.654 3.916 0.874 1.00 0.00 H new ATOM 0 HA CYS A 69 3.355 2.559 1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 69 2.220 4.022 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.612 4.917 0.742 1.00 0.00 H new ATOM 0 HG CYS A 69 5.091 4.588 -1.639 1.00 0.00 H new ATOM 998 N GLU A 70 4.613 1.505 -1.153 1.00 0.00 N ATOM 999 CA GLU A 70 4.582 0.442 -2.151 1.00 0.00 C ATOM 1000 C GLU A 70 4.767 -0.920 -1.489 1.00 0.00 C ATOM 1001 O GLU A 70 3.975 -1.844 -1.700 1.00 0.00 O ATOM 1002 CB GLU A 70 5.672 0.666 -3.202 1.00 0.00 C ATOM 1003 CG GLU A 70 5.187 0.478 -4.629 1.00 0.00 C ATOM 1004 CD GLU A 70 6.318 0.503 -5.637 1.00 0.00 C ATOM 1005 OE1 GLU A 70 7.160 1.421 -5.561 1.00 0.00 O ATOM 1006 OE2 GLU A 70 6.361 -0.396 -6.503 1.00 0.00 O ATOM 0 H GLU A 70 5.409 2.137 -1.240 1.00 0.00 H new ATOM 0 HA GLU A 70 3.609 0.462 -2.642 1.00 0.00 H new ATOM 0 HB2 GLU A 70 6.070 1.675 -3.092 1.00 0.00 H new ATOM 0 HB3 GLU A 70 6.495 -0.023 -3.013 1.00 0.00 H new ATOM 0 HG2 GLU A 70 4.657 -0.471 -4.707 1.00 0.00 H new ATOM 0 HG3 GLU A 70 4.471 1.263 -4.872 1.00 0.00 H new ATOM 1013 N ARG A 71 5.816 -1.033 -0.683 1.00 0.00 N ATOM 1014 CA ARG A 71 6.114 -2.274 0.020 1.00 0.00 C ATOM 1015 C ARG A 71 4.919 -2.724 0.854 1.00 0.00 C ATOM 1016 O ARG A 71 4.743 -3.914 1.105 1.00 0.00 O ATOM 1017 CB ARG A 71 7.343 -2.095 0.914 1.00 0.00 C ATOM 1018 CG ARG A 71 8.357 -3.220 0.785 1.00 0.00 C ATOM 1019 CD ARG A 71 9.727 -2.797 1.291 1.00 0.00 C ATOM 1020 NE ARG A 71 10.781 -3.702 0.842 1.00 0.00 N ATOM 1021 CZ ARG A 71 12.075 -3.391 0.839 1.00 0.00 C ATOM 1022 NH1 ARG A 71 12.478 -2.198 1.260 1.00 0.00 N ATOM 1023 NH2 ARG A 71 12.968 -4.272 0.414 1.00 0.00 N ATOM 0 H ARG A 71 6.476 -0.277 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 71 6.325 -3.044 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 71 7.827 -1.150 0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 71 7.020 -2.026 1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.012 -4.088 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 71 8.432 -3.526 -0.259 1.00 0.00 H new ATOM 0 HD2 ARG A 71 9.945 -1.787 0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.717 -2.765 2.380 1.00 0.00 H new ATOM 0 HE ARG A 71 10.509 -4.628 0.511 1.00 0.00 H new ATOM 0 HH11 ARG A 71 11.795 -1.515 1.588 1.00 0.00 H new ATOM 0 HH12 ARG A 71 13.471 -1.964 1.256 1.00 0.00 H new ATOM 0 HH21 ARG A 71 12.664 -5.190 0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 71 13.960 -4.033 0.412 1.00 0.00 H new ATOM 1037 N GLU A 72 4.092 -1.767 1.269 1.00 0.00 N ATOM 1038 CA GLU A 72 2.910 -2.077 2.062 1.00 0.00 C ATOM 1039 C GLU A 72 1.820 -2.670 1.184 1.00 0.00 C ATOM 1040 O GLU A 72 1.174 -3.647 1.557 1.00 0.00 O ATOM 1041 CB GLU A 72 2.392 -0.818 2.764 1.00 0.00 C ATOM 1042 CG GLU A 72 1.064 -1.014 3.481 1.00 0.00 C ATOM 1043 CD GLU A 72 1.183 -1.917 4.693 1.00 0.00 C ATOM 1044 OE1 GLU A 72 1.332 -3.144 4.510 1.00 0.00 O ATOM 1045 OE2 GLU A 72 1.126 -1.397 5.827 1.00 0.00 O ATOM 0 H GLU A 72 4.220 -0.775 1.069 1.00 0.00 H new ATOM 0 HA GLU A 72 3.188 -2.811 2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.137 -0.483 3.486 1.00 0.00 H new ATOM 0 HB3 GLU A 72 2.282 -0.022 2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 72 0.677 -0.044 3.792 1.00 0.00 H new ATOM 0 HG3 GLU A 72 0.339 -1.438 2.786 1.00 0.00 H new ATOM 1052 N LEU A 73 1.613 -2.069 0.017 1.00 0.00 N ATOM 1053 CA LEU A 73 0.596 -2.538 -0.916 1.00 0.00 C ATOM 1054 C LEU A 73 0.743 -4.034 -1.180 1.00 0.00 C ATOM 1055 O LEU A 73 -0.210 -4.802 -1.012 1.00 0.00 O ATOM 1056 CB LEU A 73 0.685 -1.763 -2.233 1.00 0.00 C ATOM 1057 CG LEU A 73 -0.661 -1.399 -2.860 1.00 0.00 C ATOM 1058 CD1 LEU A 73 -0.510 -0.206 -3.792 1.00 0.00 C ATOM 1059 CD2 LEU A 73 -1.241 -2.591 -3.607 1.00 0.00 C ATOM 0 H LEU A 73 2.137 -1.255 -0.305 1.00 0.00 H new ATOM 0 HA LEU A 73 -0.381 -2.364 -0.465 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.248 -0.846 -2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 73 1.254 -2.356 -2.949 1.00 0.00 H new ATOM 0 HG LEU A 73 -1.350 -1.126 -2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.478 0.039 -4.229 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.139 0.651 -3.229 1.00 0.00 H new ATOM 0 HD13 LEU A 73 0.195 -0.452 -4.586 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -2.199 -2.314 -4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.554 -2.895 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -1.386 -3.419 -2.914 1.00 0.00 H new ATOM 1071 N ALA A 74 1.940 -4.451 -1.582 1.00 0.00 N ATOM 1072 CA ALA A 74 2.194 -5.859 -1.854 1.00 0.00 C ATOM 1073 C ALA A 74 2.109 -6.687 -0.579 1.00 0.00 C ATOM 1074 O ALA A 74 1.658 -7.832 -0.601 1.00 0.00 O ATOM 1075 CB ALA A 74 3.557 -6.031 -2.508 1.00 0.00 C ATOM 0 H ALA A 74 2.743 -3.838 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 74 1.426 -6.217 -2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.735 -7.088 -2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.583 -5.477 -3.446 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.331 -5.652 -1.841 1.00 0.00 H new ATOM 1081 N LEU A 75 2.546 -6.102 0.532 1.00 0.00 N ATOM 1082 CA LEU A 75 2.517 -6.792 1.816 1.00 0.00 C ATOM 1083 C LEU A 75 1.090 -6.917 2.340 1.00 0.00 C ATOM 1084 O LEU A 75 0.779 -7.840 3.091 1.00 0.00 O ATOM 1085 CB LEU A 75 3.388 -6.061 2.841 1.00 0.00 C ATOM 1086 CG LEU A 75 4.745 -6.712 3.115 1.00 0.00 C ATOM 1087 CD1 LEU A 75 5.792 -6.199 2.137 1.00 0.00 C ATOM 1088 CD2 LEU A 75 5.180 -6.453 4.549 1.00 0.00 C ATOM 0 H LEU A 75 2.923 -5.155 0.569 1.00 0.00 H new ATOM 0 HA LEU A 75 2.917 -7.794 1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 75 3.554 -5.041 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 75 2.838 -5.992 3.780 1.00 0.00 H new ATOM 0 HG LEU A 75 4.645 -7.788 2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 75 6.750 -6.674 2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 75 5.486 -6.437 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 75 5.891 -5.119 2.243 1.00 0.00 H new ATOM 0 HD21 LEU A 75 6.147 -6.923 4.726 1.00 0.00 H new ATOM 0 HD22 LEU A 75 5.263 -5.379 4.716 1.00 0.00 H new ATOM 0 HD23 LEU A 75 4.442 -6.871 5.234 1.00 0.00 H new