USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 382 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 Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.532 K(o=-0.53,f=-2.1) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0298 F(o=-0.63,f=-0.03) USER MOD Single : A 29 SER OG : rot -106:sc= -2.58 USER MOD Single : A 32 ASN : amide:sc= -0.0325 K(o=-0.033,f=-1.3) USER MOD Single : A 33 SER OG : rot 43:sc= 0.934 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0665 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.0105 X(o=-0.011,f=-0.17) USER MOD Single : A 47 GLN :FLIP amide:sc= -0.323 F(o=-1.1,f=-0.32) USER MOD Single : A 48 THR OG1 : rot -54:sc= 1.08 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 172:sc=-0.00383 (180deg=-0.0333) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N THR A 19 7.435 -6.005 -7.198 1.00 0.00 N ATOM 259 CA THR A 19 6.800 -5.833 -8.499 1.00 0.00 C ATOM 260 C THR A 19 5.496 -5.055 -8.377 1.00 0.00 C ATOM 261 O THR A 19 4.759 -5.208 -7.403 1.00 0.00 O ATOM 262 CB THR A 19 6.514 -7.191 -9.168 1.00 0.00 C ATOM 263 OG1 THR A 19 6.008 -6.988 -10.492 1.00 0.00 O ATOM 264 CG2 THR A 19 5.510 -7.994 -8.354 1.00 0.00 C ATOM 0 HA THR A 19 7.498 -5.270 -9.119 1.00 0.00 H new ATOM 0 HB THR A 19 7.448 -7.750 -9.218 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.830 -7.856 -10.911 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.324 -8.949 -8.846 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.910 -8.172 -7.356 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.576 -7.437 -8.277 1.00 0.00 H new ATOM 272 N ALA A 20 5.215 -4.219 -9.371 1.00 0.00 N ATOM 273 CA ALA A 20 3.997 -3.418 -9.375 1.00 0.00 C ATOM 274 C ALA A 20 2.825 -4.198 -8.788 1.00 0.00 C ATOM 275 O ALA A 20 2.217 -3.775 -7.806 1.00 0.00 O ATOM 276 CB ALA A 20 3.672 -2.959 -10.789 1.00 0.00 C ATOM 0 H ALA A 20 5.815 -4.079 -10.184 1.00 0.00 H new ATOM 0 HA ALA A 20 4.166 -2.541 -8.750 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.760 -2.362 -10.777 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.495 -2.357 -11.174 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.528 -3.829 -11.430 1.00 0.00 H new ATOM 282 N GLU A 21 2.514 -5.338 -9.397 1.00 0.00 N ATOM 283 CA GLU A 21 1.414 -6.176 -8.934 1.00 0.00 C ATOM 284 C GLU A 21 1.431 -6.304 -7.413 1.00 0.00 C ATOM 285 O GLU A 21 0.419 -6.076 -6.750 1.00 0.00 O ATOM 286 CB GLU A 21 1.494 -7.563 -9.575 1.00 0.00 C ATOM 287 CG GLU A 21 0.140 -8.225 -9.763 1.00 0.00 C ATOM 288 CD GLU A 21 0.215 -9.470 -10.627 1.00 0.00 C ATOM 289 OE1 GLU A 21 1.098 -10.315 -10.373 1.00 0.00 O ATOM 290 OE2 GLU A 21 -0.609 -9.598 -11.556 1.00 0.00 O ATOM 0 H GLU A 21 3.008 -5.702 -10.212 1.00 0.00 H new ATOM 0 HA GLU A 21 0.479 -5.701 -9.231 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.985 -7.478 -10.544 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.120 -8.205 -8.955 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.270 -8.488 -8.788 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.549 -7.513 -10.217 1.00 0.00 H new ATOM 297 N GLN A 22 2.586 -6.672 -6.869 1.00 0.00 N ATOM 298 CA GLN A 22 2.735 -6.832 -5.427 1.00 0.00 C ATOM 299 C GLN A 22 2.381 -5.541 -4.697 1.00 0.00 C ATOM 300 O GLN A 22 1.627 -5.553 -3.723 1.00 0.00 O ATOM 301 CB GLN A 22 4.165 -7.250 -5.084 1.00 0.00 C ATOM 302 CG GLN A 22 4.449 -8.720 -5.347 1.00 0.00 C ATOM 303 CD GLN A 22 5.820 -9.146 -4.861 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.675 -8.310 -4.568 1.00 0.00 O ATOM 305 NE2 GLN A 22 6.038 -10.453 -4.773 1.00 0.00 N ATOM 0 H GLN A 22 3.432 -6.865 -7.405 1.00 0.00 H new ATOM 0 HA GLN A 22 2.048 -7.613 -5.101 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.861 -6.645 -5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.355 -7.034 -4.033 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.689 -9.327 -4.855 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.370 -8.916 -6.416 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.301 -11.111 -5.026 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.942 -10.799 -4.452 1.00 0.00 H new ATOM 314 N LEU A 23 2.929 -4.428 -5.173 1.00 0.00 N ATOM 315 CA LEU A 23 2.671 -3.128 -4.565 1.00 0.00 C ATOM 316 C LEU A 23 1.191 -2.769 -4.653 1.00 0.00 C ATOM 317 O LEU A 23 0.516 -2.622 -3.634 1.00 0.00 O ATOM 318 CB LEU A 23 3.511 -2.048 -5.249 1.00 0.00 C ATOM 319 CG LEU A 23 4.954 -1.911 -4.762 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.674 -0.810 -5.526 1.00 0.00 C ATOM 321 CD2 LEU A 23 4.989 -1.635 -3.266 1.00 0.00 C ATOM 0 H LEU A 23 3.555 -4.400 -5.978 1.00 0.00 H new ATOM 0 HA LEU A 23 2.950 -3.185 -3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.528 -2.253 -6.319 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.011 -1.089 -5.116 1.00 0.00 H new ATOM 0 HG LEU A 23 5.470 -2.852 -4.950 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.699 -0.728 -5.165 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.681 -1.050 -6.589 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.158 0.138 -5.372 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.024 -1.541 -2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.455 -0.709 -3.054 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.513 -2.458 -2.733 1.00 0.00 H new ATOM 333 N ARG A 24 0.693 -2.631 -5.877 1.00 0.00 N ATOM 334 CA ARG A 24 -0.707 -2.291 -6.098 1.00 0.00 C ATOM 335 C ARG A 24 -1.596 -2.923 -5.031 1.00 0.00 C ATOM 336 O ARG A 24 -2.486 -2.272 -4.483 1.00 0.00 O ATOM 337 CB ARG A 24 -1.153 -2.752 -7.487 1.00 0.00 C ATOM 338 CG ARG A 24 -2.645 -2.592 -7.732 1.00 0.00 C ATOM 339 CD ARG A 24 -2.988 -2.752 -9.205 1.00 0.00 C ATOM 340 NE ARG A 24 -4.231 -2.071 -9.554 1.00 0.00 N ATOM 341 CZ ARG A 24 -5.433 -2.496 -9.178 1.00 0.00 C ATOM 342 NH1 ARG A 24 -5.551 -3.594 -8.445 1.00 0.00 N ATOM 343 NH2 ARG A 24 -6.518 -1.822 -9.536 1.00 0.00 N ATOM 0 H ARG A 24 1.238 -2.749 -6.731 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.806 -1.207 -6.033 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.607 -2.186 -8.241 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.882 -3.800 -7.617 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.192 -3.332 -7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.968 -1.610 -7.387 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.174 -2.355 -9.812 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.076 -3.812 -9.444 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.174 -1.223 -10.117 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.719 -4.114 -8.168 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.474 -3.918 -8.157 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.430 -0.977 -10.100 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.440 -2.149 -9.247 1.00 0.00 H new ATOM 357 N VAL A 25 -1.348 -4.197 -4.740 1.00 0.00 N ATOM 358 CA VAL A 25 -2.124 -4.917 -3.739 1.00 0.00 C ATOM 359 C VAL A 25 -1.797 -4.427 -2.333 1.00 0.00 C ATOM 360 O VAL A 25 -2.662 -3.902 -1.629 1.00 0.00 O ATOM 361 CB VAL A 25 -1.867 -6.434 -3.814 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.638 -7.161 -2.723 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.239 -6.969 -5.188 1.00 0.00 C ATOM 0 H VAL A 25 -0.615 -4.751 -5.184 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.175 -4.723 -3.953 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.804 -6.613 -3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.444 -8.231 -2.792 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.318 -6.796 -1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.705 -6.977 -2.847 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.051 -8.042 -5.224 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.295 -6.779 -5.379 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.638 -6.470 -5.948 1.00 0.00 H new ATOM 373 N LEU A 26 -0.544 -4.599 -1.928 1.00 0.00 N ATOM 374 CA LEU A 26 -0.101 -4.173 -0.605 1.00 0.00 C ATOM 375 C LEU A 26 -0.584 -2.759 -0.298 1.00 0.00 C ATOM 376 O LEU A 26 -1.272 -2.530 0.696 1.00 0.00 O ATOM 377 CB LEU A 26 1.424 -4.235 -0.511 1.00 0.00 C ATOM 378 CG LEU A 26 2.050 -5.622 -0.663 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.435 -5.518 -1.283 1.00 0.00 C ATOM 380 CD2 LEU A 26 2.119 -6.326 0.684 1.00 0.00 C ATOM 0 H LEU A 26 0.184 -5.031 -2.497 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.532 -4.852 0.131 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.842 -3.584 -1.278 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.726 -3.826 0.453 1.00 0.00 H new ATOM 0 HG LEU A 26 1.420 -6.213 -1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.865 -6.515 -1.383 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.359 -5.055 -2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.075 -4.910 -0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.567 -7.311 0.557 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.726 -5.737 1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.113 -6.434 1.090 1.00 0.00 H new ATOM 392 N GLN A 27 -0.220 -1.815 -1.161 1.00 0.00 N ATOM 393 CA GLN A 27 -0.618 -0.424 -0.982 1.00 0.00 C ATOM 394 C GLN A 27 -2.119 -0.314 -0.739 1.00 0.00 C ATOM 395 O GLN A 27 -2.566 0.463 0.104 1.00 0.00 O ATOM 396 CB GLN A 27 -0.225 0.402 -2.208 1.00 0.00 C ATOM 397 CG GLN A 27 0.090 1.854 -1.888 1.00 0.00 C ATOM 398 CD GLN A 27 -0.197 2.784 -3.051 1.00 0.00 C ATOM 399 OE1 GLN A 27 -0.858 3.900 -2.768 1.00 0.00 O flip ATOM 400 NE2 GLN A 27 0.172 2.502 -4.191 1.00 0.00 N flip ATOM 0 H GLN A 27 0.349 -1.988 -1.990 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.098 -0.033 -0.107 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.645 -0.054 -2.679 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.036 0.367 -2.935 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.496 2.167 -1.024 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.140 1.941 -1.609 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.678 1.633 -4.363 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.028 3.137 -4.964 1.00 0.00 H new ATOM 409 N ALA A 28 -2.893 -1.096 -1.484 1.00 0.00 N ATOM 410 CA ALA A 28 -4.344 -1.087 -1.349 1.00 0.00 C ATOM 411 C ALA A 28 -4.768 -1.544 0.043 1.00 0.00 C ATOM 412 O ALA A 28 -5.777 -1.083 0.577 1.00 0.00 O ATOM 413 CB ALA A 28 -4.979 -1.971 -2.413 1.00 0.00 C ATOM 0 H ALA A 28 -2.539 -1.744 -2.188 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.691 -0.063 -1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.063 -1.955 -2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.712 -1.599 -3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.618 -2.993 -2.300 1.00 0.00 H new ATOM 419 N SER A 29 -3.992 -2.453 0.625 1.00 0.00 N ATOM 420 CA SER A 29 -4.290 -2.975 1.953 1.00 0.00 C ATOM 421 C SER A 29 -3.775 -2.032 3.036 1.00 0.00 C ATOM 422 O SER A 29 -4.545 -1.523 3.851 1.00 0.00 O ATOM 423 CB SER A 29 -3.669 -4.362 2.130 1.00 0.00 C ATOM 424 OG SER A 29 -3.882 -4.852 3.442 1.00 0.00 O ATOM 0 H SER A 29 -3.152 -2.843 0.197 1.00 0.00 H new ATOM 0 HA SER A 29 -5.373 -3.055 2.051 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.101 -5.053 1.406 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.599 -4.314 1.926 1.00 0.00 H new ATOM 0 HG SER A 29 -3.043 -4.811 3.947 1.00 0.00 H new ATOM 430 N PHE A 30 -2.465 -1.804 3.038 1.00 0.00 N ATOM 431 CA PHE A 30 -1.844 -0.924 4.021 1.00 0.00 C ATOM 432 C PHE A 30 -2.657 0.356 4.195 1.00 0.00 C ATOM 433 O PHE A 30 -2.889 0.810 5.316 1.00 0.00 O ATOM 434 CB PHE A 30 -0.415 -0.579 3.597 1.00 0.00 C ATOM 435 CG PHE A 30 0.127 0.653 4.263 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.796 0.566 5.473 1.00 0.00 C ATOM 437 CD2 PHE A 30 -0.033 1.899 3.678 1.00 0.00 C ATOM 438 CE1 PHE A 30 1.295 1.699 6.087 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.464 3.036 4.288 1.00 0.00 C ATOM 440 CZ PHE A 30 1.130 2.935 5.494 1.00 0.00 C ATOM 0 H PHE A 30 -1.814 -2.216 2.370 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.816 -1.449 4.976 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.237 -1.422 3.825 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.389 -0.439 2.516 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.929 -0.398 5.942 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.552 1.983 2.735 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.814 1.618 7.031 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.332 4.001 3.822 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.521 3.821 5.972 1.00 0.00 H new ATOM 450 N LEU A 31 -3.088 0.933 3.079 1.00 0.00 N ATOM 451 CA LEU A 31 -3.875 2.161 3.106 1.00 0.00 C ATOM 452 C LEU A 31 -5.085 2.011 4.022 1.00 0.00 C ATOM 453 O LEU A 31 -5.252 2.771 4.975 1.00 0.00 O ATOM 454 CB LEU A 31 -4.333 2.528 1.694 1.00 0.00 C ATOM 455 CG LEU A 31 -3.262 3.114 0.772 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.590 2.818 -0.683 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.128 4.613 0.996 1.00 0.00 C ATOM 0 H LEU A 31 -2.906 0.570 2.143 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.244 2.960 3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.741 1.634 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.149 3.247 1.773 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.308 2.644 1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.817 3.243 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.634 1.739 -0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.554 3.260 -0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.362 5.013 0.332 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.081 5.099 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.845 4.802 2.032 1.00 0.00 H new ATOM 469 N ASN A 32 -5.925 1.024 3.728 1.00 0.00 N ATOM 470 CA ASN A 32 -7.120 0.774 4.527 1.00 0.00 C ATOM 471 C ASN A 32 -6.789 0.777 6.016 1.00 0.00 C ATOM 472 O ASN A 32 -7.289 1.609 6.772 1.00 0.00 O ATOM 473 CB ASN A 32 -7.749 -0.565 4.135 1.00 0.00 C ATOM 474 CG ASN A 32 -9.063 -0.817 4.850 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.632 0.086 5.463 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.550 -2.050 4.774 1.00 0.00 N ATOM 0 H ASN A 32 -5.801 0.385 2.943 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.833 1.575 4.330 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.915 -0.584 3.058 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.053 -1.372 4.365 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.430 -2.280 5.235 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.044 -2.767 4.254 1.00 0.00 H new ATOM 483 N SER A 33 -5.942 -0.160 6.430 1.00 0.00 N ATOM 484 CA SER A 33 -5.546 -0.268 7.830 1.00 0.00 C ATOM 485 C SER A 33 -4.030 -0.385 7.958 1.00 0.00 C ATOM 486 O SER A 33 -3.454 -1.441 7.696 1.00 0.00 O ATOM 487 CB SER A 33 -6.219 -1.478 8.480 1.00 0.00 C ATOM 488 OG SER A 33 -5.801 -2.685 7.867 1.00 0.00 O ATOM 0 H SER A 33 -5.517 -0.855 5.817 1.00 0.00 H new ATOM 0 HA SER A 33 -5.868 0.638 8.344 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.979 -1.504 9.543 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.302 -1.382 8.400 1.00 0.00 H new ATOM 0 HG SER A 33 -4.835 -2.653 7.707 1.00 0.00 H new ATOM 494 N SER A 34 -3.391 0.707 8.363 1.00 0.00 N ATOM 495 CA SER A 34 -1.941 0.730 8.522 1.00 0.00 C ATOM 496 C SER A 34 -1.455 -0.525 9.242 1.00 0.00 C ATOM 497 O SER A 34 -0.506 -1.177 8.804 1.00 0.00 O ATOM 498 CB SER A 34 -1.512 1.976 9.299 1.00 0.00 C ATOM 499 OG SER A 34 -2.106 2.005 10.585 1.00 0.00 O ATOM 0 H SER A 34 -3.854 1.588 8.587 1.00 0.00 H new ATOM 0 HA SER A 34 -1.491 0.757 7.530 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.426 1.992 9.396 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.796 2.870 8.744 1.00 0.00 H new ATOM 0 HG SER A 34 -1.815 2.810 11.062 1.00 0.00 H new ATOM 505 N VAL A 35 -2.111 -0.857 10.349 1.00 0.00 N ATOM 506 CA VAL A 35 -1.748 -2.033 11.129 1.00 0.00 C ATOM 507 C VAL A 35 -2.216 -3.313 10.446 1.00 0.00 C ATOM 508 O VAL A 35 -3.416 -3.560 10.322 1.00 0.00 O ATOM 509 CB VAL A 35 -2.346 -1.973 12.547 1.00 0.00 C ATOM 510 CG1 VAL A 35 -1.980 -3.221 13.335 1.00 0.00 C ATOM 511 CG2 VAL A 35 -1.878 -0.719 13.270 1.00 0.00 C ATOM 0 H VAL A 35 -2.897 -0.327 10.726 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.660 -2.040 11.201 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.432 -1.932 12.463 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.411 -3.160 14.334 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.370 -4.101 12.824 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.895 -3.297 13.412 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.310 -0.693 14.270 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.791 -0.726 13.345 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.197 0.162 12.714 1.00 0.00 H new ATOM 521 N LEU A 36 -1.261 -4.124 10.003 1.00 0.00 N ATOM 522 CA LEU A 36 -1.575 -5.380 9.332 1.00 0.00 C ATOM 523 C LEU A 36 -2.177 -6.385 10.309 1.00 0.00 C ATOM 524 O LEU A 36 -1.763 -6.467 11.466 1.00 0.00 O ATOM 525 CB LEU A 36 -0.317 -5.967 8.691 1.00 0.00 C ATOM 526 CG LEU A 36 -0.542 -7.065 7.650 1.00 0.00 C ATOM 527 CD1 LEU A 36 -1.153 -6.483 6.384 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.764 -7.778 7.335 1.00 0.00 C ATOM 0 H LEU A 36 -0.263 -3.934 10.097 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.310 -5.173 8.554 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.238 -5.156 8.220 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.316 -6.369 9.482 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.239 -7.794 8.064 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.306 -7.279 5.655 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.111 -6.020 6.622 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.481 -5.733 5.967 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.584 -8.556 6.593 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.484 -7.061 6.942 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.161 -8.229 8.244 1.00 0.00 H new ATOM 540 N THR A 37 -3.157 -7.149 9.836 1.00 0.00 N ATOM 541 CA THR A 37 -3.816 -8.148 10.667 1.00 0.00 C ATOM 542 C THR A 37 -3.560 -9.556 10.141 1.00 0.00 C ATOM 543 O THR A 37 -3.244 -9.742 8.966 1.00 0.00 O ATOM 544 CB THR A 37 -5.336 -7.907 10.738 1.00 0.00 C ATOM 545 OG1 THR A 37 -5.863 -7.715 9.420 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.652 -6.693 11.598 1.00 0.00 C ATOM 0 H THR A 37 -3.512 -7.094 8.881 1.00 0.00 H new ATOM 0 HA THR A 37 -3.394 -8.054 11.668 1.00 0.00 H new ATOM 0 HB THR A 37 -5.800 -8.783 11.191 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.830 -7.564 9.473 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.731 -6.543 11.633 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.275 -6.854 12.608 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.177 -5.810 11.170 1.00 0.00 H new ATOM 554 N ASP A 38 -3.699 -10.544 11.017 1.00 0.00 N ATOM 555 CA ASP A 38 -3.484 -11.937 10.640 1.00 0.00 C ATOM 556 C ASP A 38 -4.289 -12.292 9.394 1.00 0.00 C ATOM 557 O ASP A 38 -3.800 -12.992 8.508 1.00 0.00 O ATOM 558 CB ASP A 38 -3.870 -12.865 11.793 1.00 0.00 C ATOM 559 CG ASP A 38 -3.068 -14.151 11.794 1.00 0.00 C ATOM 560 OD1 ASP A 38 -1.826 -14.076 11.695 1.00 0.00 O ATOM 561 OD2 ASP A 38 -3.683 -15.234 11.892 1.00 0.00 O ATOM 0 H ASP A 38 -3.960 -10.407 11.994 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.425 -12.069 10.417 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.720 -12.346 12.739 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.932 -13.102 11.725 1.00 0.00 H new ATOM 566 N GLU A 39 -5.524 -11.805 9.334 1.00 0.00 N ATOM 567 CA GLU A 39 -6.396 -12.073 8.196 1.00 0.00 C ATOM 568 C GLU A 39 -5.845 -11.433 6.925 1.00 0.00 C ATOM 569 O GLU A 39 -5.391 -12.126 6.015 1.00 0.00 O ATOM 570 CB GLU A 39 -7.807 -11.551 8.472 1.00 0.00 C ATOM 571 CG GLU A 39 -8.646 -11.370 7.218 1.00 0.00 C ATOM 572 CD GLU A 39 -10.128 -11.561 7.475 1.00 0.00 C ATOM 573 OE1 GLU A 39 -10.630 -11.018 8.482 1.00 0.00 O ATOM 574 OE2 GLU A 39 -10.786 -12.253 6.670 1.00 0.00 O ATOM 0 H GLU A 39 -5.943 -11.223 10.059 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.438 -13.152 8.050 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.316 -12.243 9.143 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.736 -10.596 8.993 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.477 -10.372 6.813 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.318 -12.081 6.460 1.00 0.00 H new ATOM 581 N GLU A 40 -5.889 -10.105 6.871 1.00 0.00 N ATOM 582 CA GLU A 40 -5.396 -9.372 5.712 1.00 0.00 C ATOM 583 C GLU A 40 -4.049 -9.922 5.252 1.00 0.00 C ATOM 584 O GLU A 40 -3.833 -10.152 4.062 1.00 0.00 O ATOM 585 CB GLU A 40 -5.265 -7.883 6.040 1.00 0.00 C ATOM 586 CG GLU A 40 -4.772 -7.043 4.874 1.00 0.00 C ATOM 587 CD GLU A 40 -5.867 -6.738 3.870 1.00 0.00 C ATOM 588 OE1 GLU A 40 -6.589 -5.738 4.066 1.00 0.00 O ATOM 589 OE2 GLU A 40 -6.001 -7.499 2.889 1.00 0.00 O ATOM 0 H GLU A 40 -6.261 -9.516 7.616 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.116 -9.497 4.903 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.234 -7.505 6.365 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.579 -7.763 6.878 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.361 -6.107 5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.959 -7.567 4.371 1.00 0.00 H new ATOM 596 N LEU A 41 -3.146 -10.131 6.204 1.00 0.00 N ATOM 597 CA LEU A 41 -1.819 -10.655 5.899 1.00 0.00 C ATOM 598 C LEU A 41 -1.912 -11.885 5.002 1.00 0.00 C ATOM 599 O LEU A 41 -1.285 -11.943 3.945 1.00 0.00 O ATOM 600 CB LEU A 41 -1.078 -11.005 7.190 1.00 0.00 C ATOM 601 CG LEU A 41 0.438 -11.167 7.071 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.092 -11.094 8.442 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.782 -12.481 6.384 1.00 0.00 C ATOM 0 H LEU A 41 -3.309 -9.946 7.194 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.264 -9.882 5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.284 -10.227 7.926 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.493 -11.933 7.583 1.00 0.00 H new ATOM 0 HG LEU A 41 0.824 -10.349 6.462 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.171 -11.211 8.337 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.875 -10.128 8.898 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.700 -11.890 9.075 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.865 -12.579 6.308 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.382 -13.311 6.966 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.346 -12.495 5.385 1.00 0.00 H new ATOM 615 N ASN A 42 -2.701 -12.865 5.430 1.00 0.00 N ATOM 616 CA ASN A 42 -2.877 -14.094 4.665 1.00 0.00 C ATOM 617 C ASN A 42 -3.227 -13.785 3.213 1.00 0.00 C ATOM 618 O ASN A 42 -2.468 -14.108 2.299 1.00 0.00 O ATOM 619 CB ASN A 42 -3.974 -14.957 5.293 1.00 0.00 C ATOM 620 CG ASN A 42 -3.436 -15.891 6.359 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.488 -16.640 6.122 1.00 0.00 O ATOM 622 ND2 ASN A 42 -4.040 -15.851 7.541 1.00 0.00 N ATOM 0 H ASN A 42 -3.229 -12.832 6.302 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.936 -14.643 4.685 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.735 -14.311 5.731 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.463 -15.542 4.514 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.722 -16.457 8.297 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.822 -15.214 7.693 1.00 0.00 H new ATOM 629 N ARG A 43 -4.380 -13.156 3.008 1.00 0.00 N ATOM 630 CA ARG A 43 -4.830 -12.804 1.667 1.00 0.00 C ATOM 631 C ARG A 43 -3.658 -12.351 0.801 1.00 0.00 C ATOM 632 O ARG A 43 -3.397 -12.922 -0.258 1.00 0.00 O ATOM 633 CB ARG A 43 -5.886 -11.698 1.734 1.00 0.00 C ATOM 634 CG ARG A 43 -7.274 -12.203 2.090 1.00 0.00 C ATOM 635 CD ARG A 43 -8.224 -11.055 2.393 1.00 0.00 C ATOM 636 NE ARG A 43 -8.564 -10.295 1.193 1.00 0.00 N ATOM 637 CZ ARG A 43 -9.514 -10.657 0.338 1.00 0.00 C ATOM 638 NH1 ARG A 43 -10.216 -11.762 0.551 1.00 0.00 N ATOM 639 NH2 ARG A 43 -9.765 -9.913 -0.732 1.00 0.00 N ATOM 0 H ARG A 43 -5.019 -12.880 3.754 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.272 -13.692 1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.578 -10.957 2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.929 -11.190 0.771 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.669 -12.796 1.265 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.211 -12.863 2.955 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.135 -11.448 2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.767 -10.390 3.126 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.043 -9.439 1.001 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.027 -12.336 1.373 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.945 -12.038 -0.107 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.228 -9.062 -0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.495 -10.192 -1.388 1.00 0.00 H new ATOM 653 N LEU A 44 -2.955 -11.321 1.259 1.00 0.00 N ATOM 654 CA LEU A 44 -1.810 -10.790 0.527 1.00 0.00 C ATOM 655 C LEU A 44 -0.754 -11.868 0.311 1.00 0.00 C ATOM 656 O LEU A 44 -0.211 -12.009 -0.785 1.00 0.00 O ATOM 657 CB LEU A 44 -1.201 -9.607 1.282 1.00 0.00 C ATOM 658 CG LEU A 44 -2.166 -8.483 1.661 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.556 -7.594 2.734 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.538 -7.663 0.434 1.00 0.00 C ATOM 0 H LEU A 44 -3.158 -10.837 2.134 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.160 -10.450 -0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.738 -9.984 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.404 -9.184 0.671 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.075 -8.931 2.063 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.257 -6.800 2.991 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.342 -8.190 3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.631 -7.154 2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.225 -6.868 0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.638 -7.226 0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.018 -8.308 -0.303 1.00 0.00 H new ATOM 672 N ARG A 45 -0.469 -12.629 1.363 1.00 0.00 N ATOM 673 CA ARG A 45 0.521 -13.697 1.288 1.00 0.00 C ATOM 674 C ARG A 45 0.341 -14.517 0.014 1.00 0.00 C ATOM 675 O ARG A 45 1.292 -15.113 -0.492 1.00 0.00 O ATOM 676 CB ARG A 45 0.415 -14.607 2.512 1.00 0.00 C ATOM 677 CG ARG A 45 1.719 -15.302 2.869 1.00 0.00 C ATOM 678 CD ARG A 45 1.685 -15.857 4.285 1.00 0.00 C ATOM 679 NE ARG A 45 1.137 -17.210 4.330 1.00 0.00 N ATOM 680 CZ ARG A 45 1.852 -18.301 4.079 1.00 0.00 C ATOM 681 NH1 ARG A 45 3.136 -18.199 3.767 1.00 0.00 N ATOM 682 NH2 ARG A 45 1.282 -19.498 4.140 1.00 0.00 N ATOM 0 H ARG A 45 -0.910 -12.526 2.277 1.00 0.00 H new ATOM 0 HA ARG A 45 1.510 -13.240 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.082 -14.016 3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.350 -15.361 2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.906 -16.112 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.546 -14.598 2.773 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.694 -15.861 4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.085 -15.202 4.917 1.00 0.00 H new ATOM 0 HE ARG A 45 0.151 -17.323 4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.578 -17.281 3.719 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.682 -19.039 3.575 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.294 -19.581 4.380 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.832 -20.335 3.947 1.00 0.00 H new ATOM 696 N ALA A 46 -0.884 -14.542 -0.500 1.00 0.00 N ATOM 697 CA ALA A 46 -1.188 -15.287 -1.715 1.00 0.00 C ATOM 698 C ALA A 46 -1.154 -14.379 -2.939 1.00 0.00 C ATOM 699 O ALA A 46 -0.511 -14.695 -3.939 1.00 0.00 O ATOM 700 CB ALA A 46 -2.547 -15.962 -1.594 1.00 0.00 C ATOM 0 H ALA A 46 -1.682 -14.055 -0.093 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.423 -16.053 -1.842 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.761 -16.515 -2.509 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.538 -16.649 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.316 -15.206 -1.439 1.00 0.00 H new ATOM 706 N GLN A 47 -1.852 -13.250 -2.853 1.00 0.00 N ATOM 707 CA GLN A 47 -1.901 -12.297 -3.955 1.00 0.00 C ATOM 708 C GLN A 47 -0.498 -11.850 -4.351 1.00 0.00 C ATOM 709 O GLN A 47 -0.096 -11.981 -5.508 1.00 0.00 O ATOM 710 CB GLN A 47 -2.747 -11.083 -3.569 1.00 0.00 C ATOM 711 CG GLN A 47 -4.232 -11.387 -3.451 1.00 0.00 C ATOM 712 CD GLN A 47 -4.991 -10.310 -2.704 1.00 0.00 C ATOM 713 OE1 GLN A 47 -5.450 -10.635 -1.501 1.00 0.00 O flip ATOM 714 NE2 GLN A 47 -5.164 -9.197 -3.201 1.00 0.00 N flip ATOM 0 H GLN A 47 -2.391 -12.974 -2.032 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.359 -12.792 -4.811 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.389 -10.689 -2.618 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.603 -10.299 -4.313 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.656 -11.499 -4.449 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.364 -12.340 -2.939 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.794 -8.990 -4.129 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.677 -8.482 -2.685 1.00 0.00 H new ATOM 723 N THR A 48 0.244 -11.320 -3.384 1.00 0.00 N ATOM 724 CA THR A 48 1.601 -10.851 -3.632 1.00 0.00 C ATOM 725 C THR A 48 2.577 -12.019 -3.730 1.00 0.00 C ATOM 726 O THR A 48 3.646 -11.900 -4.329 1.00 0.00 O ATOM 727 CB THR A 48 2.076 -9.892 -2.524 1.00 0.00 C ATOM 728 OG1 THR A 48 2.127 -10.580 -1.270 1.00 0.00 O ATOM 729 CG2 THR A 48 1.147 -8.692 -2.413 1.00 0.00 C ATOM 0 H THR A 48 -0.073 -11.205 -2.421 1.00 0.00 H new ATOM 0 HA THR A 48 1.582 -10.316 -4.581 1.00 0.00 H new ATOM 0 HB THR A 48 3.073 -9.537 -2.784 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.256 -10.991 -1.087 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.502 -8.029 -1.624 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.133 -8.154 -3.361 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.140 -9.033 -2.174 1.00 0.00 H new ATOM 737 N LYS A 49 2.202 -13.148 -3.138 1.00 0.00 N ATOM 738 CA LYS A 49 3.043 -14.339 -3.160 1.00 0.00 C ATOM 739 C LYS A 49 4.339 -14.104 -2.391 1.00 0.00 C ATOM 740 O LYS A 49 5.409 -14.551 -2.807 1.00 0.00 O ATOM 741 CB LYS A 49 3.358 -14.740 -4.603 1.00 0.00 C ATOM 742 CG LYS A 49 2.122 -14.980 -5.451 1.00 0.00 C ATOM 743 CD LYS A 49 1.624 -16.410 -5.319 1.00 0.00 C ATOM 744 CE LYS A 49 0.822 -16.837 -6.539 1.00 0.00 C ATOM 745 NZ LYS A 49 1.704 -17.284 -7.653 1.00 0.00 N ATOM 0 H LYS A 49 1.321 -13.263 -2.637 1.00 0.00 H new ATOM 0 HA LYS A 49 2.496 -15.148 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.959 -13.957 -5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.965 -15.646 -4.595 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.334 -14.290 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.350 -14.768 -6.496 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.473 -17.081 -5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.005 -16.500 -4.426 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.146 -17.646 -6.264 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.204 -16.005 -6.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.120 -17.567 -8.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.332 -16.504 -7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.276 -18.094 -7.339 1.00 0.00 H new ATOM 759 N LEU A 50 4.236 -13.403 -1.268 1.00 0.00 N ATOM 760 CA LEU A 50 5.401 -13.110 -0.439 1.00 0.00 C ATOM 761 C LEU A 50 5.230 -13.684 0.963 1.00 0.00 C ATOM 762 O LEU A 50 4.148 -14.145 1.330 1.00 0.00 O ATOM 763 CB LEU A 50 5.629 -11.599 -0.361 1.00 0.00 C ATOM 764 CG LEU A 50 6.421 -10.979 -1.512 1.00 0.00 C ATOM 765 CD1 LEU A 50 6.311 -9.462 -1.479 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.878 -11.412 -1.451 1.00 0.00 C ATOM 0 H LEU A 50 3.358 -13.027 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 50 6.271 -13.579 -0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.657 -11.108 -0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.148 -11.378 0.571 1.00 0.00 H new ATOM 0 HG LEU A 50 5.997 -11.333 -2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.881 -9.038 -2.306 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.265 -9.171 -1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.708 -9.089 -0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.427 -10.961 -2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.315 -11.088 -0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.938 -12.498 -1.525 1.00 0.00 H new ATOM 778 N THR A 51 6.304 -13.650 1.746 1.00 0.00 N ATOM 779 CA THR A 51 6.272 -14.165 3.109 1.00 0.00 C ATOM 780 C THR A 51 5.706 -13.131 4.075 1.00 0.00 C ATOM 781 O THR A 51 5.795 -11.927 3.833 1.00 0.00 O ATOM 782 CB THR A 51 7.677 -14.580 3.585 1.00 0.00 C ATOM 783 OG1 THR A 51 7.592 -15.224 4.861 1.00 0.00 O ATOM 784 CG2 THR A 51 8.595 -13.371 3.682 1.00 0.00 C ATOM 0 H THR A 51 7.207 -13.271 1.459 1.00 0.00 H new ATOM 0 HA THR A 51 5.625 -15.042 3.100 1.00 0.00 H new ATOM 0 HB THR A 51 8.093 -15.274 2.855 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.489 -15.486 5.156 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.581 -13.689 4.020 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.681 -12.900 2.703 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.181 -12.656 4.393 1.00 0.00 H new ATOM 792 N ARG A 52 5.123 -13.608 5.170 1.00 0.00 N ATOM 793 CA ARG A 52 4.541 -12.724 6.173 1.00 0.00 C ATOM 794 C ARG A 52 5.582 -11.739 6.699 1.00 0.00 C ATOM 795 O ARG A 52 5.270 -10.581 6.976 1.00 0.00 O ATOM 796 CB ARG A 52 3.965 -13.540 7.331 1.00 0.00 C ATOM 797 CG ARG A 52 4.927 -14.580 7.881 1.00 0.00 C ATOM 798 CD ARG A 52 4.645 -14.881 9.345 1.00 0.00 C ATOM 799 NE ARG A 52 3.549 -15.833 9.506 1.00 0.00 N ATOM 800 CZ ARG A 52 3.616 -17.103 9.125 1.00 0.00 C ATOM 801 NH1 ARG A 52 4.722 -17.573 8.564 1.00 0.00 N ATOM 802 NH2 ARG A 52 2.576 -17.908 9.306 1.00 0.00 N ATOM 0 H ARG A 52 5.041 -14.602 5.385 1.00 0.00 H new ATOM 0 HA ARG A 52 3.737 -12.159 5.701 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.678 -12.862 8.135 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.056 -14.040 6.996 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.845 -15.497 7.298 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.951 -14.223 7.773 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.545 -15.281 9.813 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.400 -13.955 9.865 1.00 0.00 H new ATOM 0 HE ARG A 52 2.684 -15.504 9.935 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.524 -16.958 8.424 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.771 -18.549 8.272 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.724 -17.551 9.738 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.629 -18.883 9.013 1.00 0.00 H new ATOM 816 N ARG A 53 6.818 -12.208 6.834 1.00 0.00 N ATOM 817 CA ARG A 53 7.903 -11.370 7.329 1.00 0.00 C ATOM 818 C ARG A 53 8.095 -10.147 6.437 1.00 0.00 C ATOM 819 O ARG A 53 8.286 -9.034 6.927 1.00 0.00 O ATOM 820 CB ARG A 53 9.204 -12.172 7.399 1.00 0.00 C ATOM 821 CG ARG A 53 9.080 -13.466 8.186 1.00 0.00 C ATOM 822 CD ARG A 53 8.940 -13.200 9.677 1.00 0.00 C ATOM 823 NE ARG A 53 9.474 -14.295 10.481 1.00 0.00 N ATOM 824 CZ ARG A 53 9.129 -14.514 11.745 1.00 0.00 C ATOM 825 NH1 ARG A 53 8.256 -13.718 12.346 1.00 0.00 N ATOM 826 NH2 ARG A 53 9.659 -15.532 12.412 1.00 0.00 N ATOM 0 H ARG A 53 7.093 -13.164 6.607 1.00 0.00 H new ATOM 0 HA ARG A 53 7.639 -11.031 8.331 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.533 -12.403 6.386 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.978 -11.553 7.853 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.215 -14.027 7.832 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.957 -14.088 8.007 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.461 -12.277 9.931 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.888 -13.050 9.921 1.00 0.00 H new ATOM 0 HE ARG A 53 10.149 -14.926 10.049 1.00 0.00 H new ATOM 0 HH11 ARG A 53 7.847 -12.934 11.838 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.994 -13.889 13.317 1.00 0.00 H new ATOM 0 HH21 ARG A 53 10.332 -16.147 11.954 1.00 0.00 H new ATOM 0 HH22 ARG A 53 9.394 -15.699 13.383 1.00 0.00 H new ATOM 840 N GLU A 54 8.043 -10.362 5.126 1.00 0.00 N ATOM 841 CA GLU A 54 8.212 -9.277 4.167 1.00 0.00 C ATOM 842 C GLU A 54 7.031 -8.312 4.223 1.00 0.00 C ATOM 843 O GLU A 54 7.205 -7.114 4.448 1.00 0.00 O ATOM 844 CB GLU A 54 8.361 -9.837 2.751 1.00 0.00 C ATOM 845 CG GLU A 54 9.776 -10.278 2.416 1.00 0.00 C ATOM 846 CD GLU A 54 10.082 -10.181 0.934 1.00 0.00 C ATOM 847 OE1 GLU A 54 9.601 -9.225 0.291 1.00 0.00 O ATOM 848 OE2 GLU A 54 10.801 -11.062 0.418 1.00 0.00 O ATOM 0 H GLU A 54 7.885 -11.277 4.704 1.00 0.00 H new ATOM 0 HA GLU A 54 9.118 -8.731 4.431 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.687 -10.686 2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.047 -9.078 2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.485 -9.663 2.971 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.920 -11.307 2.746 1.00 0.00 H new ATOM 855 N ILE A 55 5.831 -8.843 4.015 1.00 0.00 N ATOM 856 CA ILE A 55 4.621 -8.030 4.042 1.00 0.00 C ATOM 857 C ILE A 55 4.537 -7.213 5.327 1.00 0.00 C ATOM 858 O ILE A 55 4.465 -5.985 5.290 1.00 0.00 O ATOM 859 CB ILE A 55 3.356 -8.899 3.916 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.392 -9.705 2.615 1.00 0.00 C ATOM 861 CG2 ILE A 55 2.108 -8.030 3.972 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.372 -10.821 2.568 1.00 0.00 C ATOM 0 H ILE A 55 5.670 -9.832 3.826 1.00 0.00 H new ATOM 0 HA ILE A 55 4.675 -7.355 3.188 1.00 0.00 H new ATOM 0 HB ILE A 55 3.327 -9.596 4.753 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.221 -9.032 1.775 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.388 -10.128 2.487 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.222 -8.659 3.882 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.079 -7.496 4.922 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.128 -7.311 3.153 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.454 -11.350 1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.555 -11.516 3.387 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.370 -10.403 2.665 1.00 0.00 H new ATOM 874 N ASP A 56 4.547 -7.903 6.462 1.00 0.00 N ATOM 875 CA ASP A 56 4.475 -7.242 7.760 1.00 0.00 C ATOM 876 C ASP A 56 5.454 -6.075 7.830 1.00 0.00 C ATOM 877 O ASP A 56 5.087 -4.966 8.219 1.00 0.00 O ATOM 878 CB ASP A 56 4.769 -8.239 8.882 1.00 0.00 C ATOM 879 CG ASP A 56 4.619 -7.622 10.258 1.00 0.00 C ATOM 880 OD1 ASP A 56 3.536 -7.073 10.549 1.00 0.00 O ATOM 881 OD2 ASP A 56 5.586 -7.689 11.046 1.00 0.00 O ATOM 0 H ASP A 56 4.604 -8.920 6.510 1.00 0.00 H new ATOM 0 HA ASP A 56 3.464 -6.853 7.886 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.095 -9.091 8.793 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.783 -8.622 8.767 1.00 0.00 H new ATOM 886 N ALA A 57 6.702 -6.333 7.453 1.00 0.00 N ATOM 887 CA ALA A 57 7.734 -5.304 7.472 1.00 0.00 C ATOM 888 C ALA A 57 7.373 -4.146 6.547 1.00 0.00 C ATOM 889 O ALA A 57 7.375 -2.986 6.959 1.00 0.00 O ATOM 890 CB ALA A 57 9.079 -5.897 7.078 1.00 0.00 C ATOM 0 H ALA A 57 7.023 -7.246 7.131 1.00 0.00 H new ATOM 0 HA ALA A 57 7.804 -4.915 8.488 1.00 0.00 H new ATOM 0 HB1 ALA A 57 9.840 -5.117 7.097 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.349 -6.685 7.781 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.012 -6.315 6.073 1.00 0.00 H new ATOM 896 N TRP A 58 7.065 -4.469 5.296 1.00 0.00 N ATOM 897 CA TRP A 58 6.702 -3.455 4.313 1.00 0.00 C ATOM 898 C TRP A 58 5.718 -2.452 4.903 1.00 0.00 C ATOM 899 O TRP A 58 5.961 -1.245 4.886 1.00 0.00 O ATOM 900 CB TRP A 58 6.096 -4.113 3.072 1.00 0.00 C ATOM 901 CG TRP A 58 5.844 -3.149 1.952 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.726 -2.775 0.979 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.630 -2.436 1.692 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.134 -1.872 0.129 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.848 -1.648 0.544 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.380 -2.388 2.314 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.861 -0.823 0.010 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.403 -1.568 1.784 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.647 -0.795 0.641 1.00 0.00 C ATOM 0 H TRP A 58 7.059 -5.424 4.939 1.00 0.00 H new ATOM 0 HA TRP A 58 7.608 -2.921 4.027 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.766 -4.898 2.722 1.00 0.00 H new ATOM 0 HB3 TRP A 58 5.157 -4.594 3.346 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.740 -3.136 0.890 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.580 -1.439 -0.680 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.181 -2.982 3.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.047 -0.227 -0.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.434 -1.522 2.259 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.862 -0.165 0.250 1.00 0.00 H new ATOM 920 N PHE A 59 4.605 -2.957 5.425 1.00 0.00 N ATOM 921 CA PHE A 59 3.584 -2.104 6.021 1.00 0.00 C ATOM 922 C PHE A 59 4.199 -1.149 7.039 1.00 0.00 C ATOM 923 O PHE A 59 4.154 0.071 6.871 1.00 0.00 O ATOM 924 CB PHE A 59 2.504 -2.956 6.691 1.00 0.00 C ATOM 925 CG PHE A 59 1.468 -3.473 5.733 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.837 -4.246 4.644 1.00 0.00 C ATOM 927 CD2 PHE A 59 0.126 -3.187 5.923 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.886 -4.722 3.762 1.00 0.00 C ATOM 929 CE2 PHE A 59 -0.830 -3.660 5.044 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.449 -4.430 3.962 1.00 0.00 C ATOM 0 H PHE A 59 4.387 -3.953 5.447 1.00 0.00 H new ATOM 0 HA PHE A 59 3.129 -1.514 5.225 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.977 -3.800 7.192 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.011 -2.363 7.462 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.879 -4.479 4.483 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.177 -2.587 6.768 1.00 0.00 H new ATOM 0 HE1 PHE A 59 1.187 -5.322 2.916 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.873 -3.428 5.203 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.193 -4.803 3.274 1.00 0.00 H new ATOM 940 N THR A 60 4.772 -1.712 8.098 1.00 0.00 N ATOM 941 CA THR A 60 5.395 -0.912 9.146 1.00 0.00 C ATOM 942 C THR A 60 6.338 0.130 8.555 1.00 0.00 C ATOM 943 O THR A 60 6.497 1.218 9.105 1.00 0.00 O ATOM 944 CB THR A 60 6.179 -1.795 10.135 1.00 0.00 C ATOM 945 OG1 THR A 60 5.302 -2.756 10.734 1.00 0.00 O ATOM 946 CG2 THR A 60 6.827 -0.947 11.220 1.00 0.00 C ATOM 0 H THR A 60 4.818 -2.719 8.253 1.00 0.00 H new ATOM 0 HA THR A 60 4.590 -0.408 9.680 1.00 0.00 H new ATOM 0 HB THR A 60 6.963 -2.313 9.583 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.808 -3.315 11.360 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.375 -1.592 11.907 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.515 -0.235 10.763 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.056 -0.406 11.768 1.00 0.00 H new ATOM 954 N GLU A 61 6.961 -0.212 7.431 1.00 0.00 N ATOM 955 CA GLU A 61 7.889 0.695 6.766 1.00 0.00 C ATOM 956 C GLU A 61 7.142 1.859 6.119 1.00 0.00 C ATOM 957 O GLU A 61 7.499 3.022 6.308 1.00 0.00 O ATOM 958 CB GLU A 61 8.701 -0.055 5.708 1.00 0.00 C ATOM 959 CG GLU A 61 9.028 0.784 4.484 1.00 0.00 C ATOM 960 CD GLU A 61 10.363 0.418 3.866 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.458 -0.673 3.264 1.00 0.00 O ATOM 962 OE2 GLU A 61 11.312 1.220 3.984 1.00 0.00 O ATOM 0 H GLU A 61 6.840 -1.110 6.963 1.00 0.00 H new ATOM 0 HA GLU A 61 8.569 1.095 7.519 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.630 -0.406 6.157 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.145 -0.939 5.394 1.00 0.00 H new ATOM 0 HG2 GLU A 61 8.241 0.658 3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.037 1.838 4.762 1.00 0.00 H new ATOM 969 N LYS A 62 6.105 1.537 5.355 1.00 0.00 N ATOM 970 CA LYS A 62 5.306 2.553 4.680 1.00 0.00 C ATOM 971 C LYS A 62 4.879 3.646 5.654 1.00 0.00 C ATOM 972 O LYS A 62 4.919 4.833 5.329 1.00 0.00 O ATOM 973 CB LYS A 62 4.071 1.917 4.037 1.00 0.00 C ATOM 974 CG LYS A 62 3.597 2.637 2.787 1.00 0.00 C ATOM 975 CD LYS A 62 4.444 2.274 1.579 1.00 0.00 C ATOM 976 CE LYS A 62 3.634 2.333 0.292 1.00 0.00 C ATOM 977 NZ LYS A 62 4.504 2.262 -0.914 1.00 0.00 N ATOM 0 H LYS A 62 5.797 0.579 5.187 1.00 0.00 H new ATOM 0 HA LYS A 62 5.921 3.005 3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.296 0.880 3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.261 1.900 4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.555 2.382 2.592 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.636 3.714 2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.291 2.957 1.509 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.852 1.272 1.708 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.920 1.509 0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.056 3.257 0.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.912 2.169 -1.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.074 3.129 -0.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.135 1.438 -0.839 1.00 0.00 H new ATOM 991 N LYS A 63 4.473 3.238 6.852 1.00 0.00 N ATOM 992 CA LYS A 63 4.041 4.182 7.876 1.00 0.00 C ATOM 993 C LYS A 63 4.923 5.427 7.875 1.00 0.00 C ATOM 994 O LYS A 63 4.434 6.547 8.020 1.00 0.00 O ATOM 995 CB LYS A 63 4.075 3.521 9.255 1.00 0.00 C ATOM 996 CG LYS A 63 2.865 2.649 9.542 1.00 0.00 C ATOM 997 CD LYS A 63 2.882 2.122 10.967 1.00 0.00 C ATOM 998 CE LYS A 63 1.898 0.976 11.150 1.00 0.00 C ATOM 999 NZ LYS A 63 2.045 0.326 12.481 1.00 0.00 N ATOM 0 H LYS A 63 4.434 2.260 7.137 1.00 0.00 H new ATOM 0 HA LYS A 63 3.018 4.483 7.649 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.977 2.914 9.336 1.00 0.00 H new ATOM 0 HB3 LYS A 63 4.143 4.296 10.018 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.954 3.224 9.377 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.845 1.812 8.844 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.887 1.784 11.219 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.635 2.929 11.657 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.880 1.350 11.039 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.053 0.236 10.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.357 -0.449 12.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.008 -0.054 12.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.872 1.026 13.230 1.00 0.00 H new