USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 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 Set 1.1: A 60 THR OG1 : rot 77:sc= 0.145 USER MOD Set 1.2: A 63 LYS NZ :NH3+ -169:sc= -0.0401 (180deg=-0.127) USER MOD Set 2.1: A 32 ASN : amide:sc= -1.51! C(o=-1.2!,f=-5.8!) USER MOD Set 2.2: A 33 SER OG : rot 57:sc= 0.358 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0763 USER MOD Single : A 22 GLN : amide:sc= 0.119 K(o=0.12,f=-0.78) USER MOD Single : A 27 GLN : amide:sc= -0.209 K(o=-0.21,f=-2.1!) USER MOD Single : A 29 SER OG : rot 70:sc= -1.65 USER MOD Single : A 34 SER OG : rot 180:sc=-0.00717 USER MOD Single : A 37 THR OG1 : rot -170:sc= -1.12 USER MOD Single : A 42 ASN : amide:sc= -0.907 X(o=-0.91,f=-0.42) USER MOD Single : A 47 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.2) USER MOD Single : A 48 THR OG1 : rot -59:sc= 0.825 USER MOD Single : A 49 LYS NZ :NH3+ -164:sc= 0.0115 (180deg=0.00211) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N THR A 19 7.356 -6.215 -6.873 1.00 0.00 N ATOM 259 CA THR A 19 6.900 -5.979 -8.237 1.00 0.00 C ATOM 260 C THR A 19 5.687 -5.056 -8.259 1.00 0.00 C ATOM 261 O THR A 19 5.017 -4.872 -7.243 1.00 0.00 O ATOM 262 CB THR A 19 6.540 -7.298 -8.946 1.00 0.00 C ATOM 263 OG1 THR A 19 5.175 -7.640 -8.681 1.00 0.00 O ATOM 264 CG2 THR A 19 7.450 -8.426 -8.485 1.00 0.00 C ATOM 0 HA THR A 19 7.725 -5.504 -8.768 1.00 0.00 H new ATOM 0 HB THR A 19 6.677 -7.158 -10.018 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.954 -8.479 -9.136 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.177 -9.347 -8.999 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.485 -8.175 -8.715 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.341 -8.565 -7.409 1.00 0.00 H new ATOM 272 N ALA A 20 5.409 -4.478 -9.423 1.00 0.00 N ATOM 273 CA ALA A 20 4.275 -3.576 -9.577 1.00 0.00 C ATOM 274 C ALA A 20 2.997 -4.202 -9.028 1.00 0.00 C ATOM 275 O ALA A 20 2.259 -3.568 -8.276 1.00 0.00 O ATOM 276 CB ALA A 20 4.094 -3.200 -11.040 1.00 0.00 C ATOM 0 H ALA A 20 5.954 -4.619 -10.273 1.00 0.00 H new ATOM 0 HA ALA A 20 4.481 -2.672 -9.004 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.243 -2.526 -11.140 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.994 -2.704 -11.402 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.914 -4.100 -11.628 1.00 0.00 H new ATOM 282 N GLU A 21 2.744 -5.450 -9.410 1.00 0.00 N ATOM 283 CA GLU A 21 1.554 -6.160 -8.956 1.00 0.00 C ATOM 284 C GLU A 21 1.533 -6.270 -7.434 1.00 0.00 C ATOM 285 O GLU A 21 0.550 -5.905 -6.790 1.00 0.00 O ATOM 286 CB GLU A 21 1.498 -7.557 -9.580 1.00 0.00 C ATOM 287 CG GLU A 21 0.110 -8.175 -9.563 1.00 0.00 C ATOM 288 CD GLU A 21 -0.510 -8.181 -8.179 1.00 0.00 C ATOM 289 OE1 GLU A 21 0.096 -8.768 -7.259 1.00 0.00 O ATOM 290 OE2 GLU A 21 -1.602 -7.597 -8.017 1.00 0.00 O ATOM 0 H GLU A 21 3.346 -5.989 -10.032 1.00 0.00 H new ATOM 0 HA GLU A 21 0.680 -5.592 -9.274 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.849 -7.500 -10.610 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.185 -8.213 -9.045 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.537 -7.623 -10.245 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.167 -9.198 -9.936 1.00 0.00 H new ATOM 297 N GLN A 22 2.624 -6.774 -6.868 1.00 0.00 N ATOM 298 CA GLN A 22 2.731 -6.932 -5.422 1.00 0.00 C ATOM 299 C GLN A 22 2.359 -5.639 -4.704 1.00 0.00 C ATOM 300 O GLN A 22 1.592 -5.650 -3.740 1.00 0.00 O ATOM 301 CB GLN A 22 4.150 -7.354 -5.037 1.00 0.00 C ATOM 302 CG GLN A 22 4.510 -8.761 -5.487 1.00 0.00 C ATOM 303 CD GLN A 22 5.897 -9.179 -5.042 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.750 -8.337 -4.756 1.00 0.00 O ATOM 305 NE2 GLN A 22 6.132 -10.484 -4.981 1.00 0.00 N ATOM 0 H GLN A 22 3.446 -7.080 -7.388 1.00 0.00 H new ATOM 0 HA GLN A 22 2.033 -7.710 -5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.860 -6.650 -5.471 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.258 -7.289 -3.954 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.778 -9.464 -5.090 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.449 -8.818 -6.574 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.397 -11.147 -5.227 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.048 -10.824 -4.688 1.00 0.00 H new ATOM 314 N LEU A 23 2.907 -4.526 -5.179 1.00 0.00 N ATOM 315 CA LEU A 23 2.634 -3.223 -4.582 1.00 0.00 C ATOM 316 C LEU A 23 1.152 -2.878 -4.684 1.00 0.00 C ATOM 317 O LEU A 23 0.463 -2.749 -3.671 1.00 0.00 O ATOM 318 CB LEU A 23 3.470 -2.141 -5.267 1.00 0.00 C ATOM 319 CG LEU A 23 4.893 -1.958 -4.741 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.573 -0.788 -5.434 1.00 0.00 C ATOM 321 CD2 LEU A 23 4.882 -1.753 -3.233 1.00 0.00 C ATOM 0 H LEU A 23 3.543 -4.500 -5.976 1.00 0.00 H new ATOM 0 HA LEU A 23 2.906 -3.269 -3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.524 -2.372 -6.331 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.945 -1.191 -5.173 1.00 0.00 H new ATOM 0 HG LEU A 23 5.460 -2.863 -4.961 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.585 -0.674 -5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.615 -0.975 -6.507 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.007 0.125 -5.246 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.904 -1.624 -2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.298 -0.865 -2.991 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.436 -2.623 -2.751 1.00 0.00 H new ATOM 333 N ARG A 24 0.667 -2.732 -5.912 1.00 0.00 N ATOM 334 CA ARG A 24 -0.734 -2.403 -6.146 1.00 0.00 C ATOM 335 C ARG A 24 -1.629 -3.057 -5.098 1.00 0.00 C ATOM 336 O ARG A 24 -2.562 -2.437 -4.588 1.00 0.00 O ATOM 337 CB ARG A 24 -1.159 -2.851 -7.546 1.00 0.00 C ATOM 338 CG ARG A 24 -2.661 -2.801 -7.772 1.00 0.00 C ATOM 339 CD ARG A 24 -3.015 -3.071 -9.227 1.00 0.00 C ATOM 340 NE ARG A 24 -4.445 -2.921 -9.479 1.00 0.00 N ATOM 341 CZ ARG A 24 -5.055 -1.745 -9.575 1.00 0.00 C ATOM 342 NH1 ARG A 24 -4.363 -0.622 -9.440 1.00 0.00 N ATOM 343 NH2 ARG A 24 -6.361 -1.690 -9.806 1.00 0.00 N ATOM 0 H ARG A 24 1.223 -2.836 -6.761 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.844 -1.321 -6.069 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.668 -2.218 -8.285 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.809 -3.869 -7.714 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.151 -3.537 -7.135 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.042 -1.822 -7.479 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.460 -2.386 -9.868 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.704 -4.081 -9.494 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.007 -3.766 -9.587 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.359 -0.660 -9.262 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.834 0.280 -9.514 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.897 -2.551 -9.910 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.828 -0.786 -9.879 1.00 0.00 H new ATOM 357 N VAL A 25 -1.338 -4.315 -4.781 1.00 0.00 N ATOM 358 CA VAL A 25 -2.115 -5.054 -3.793 1.00 0.00 C ATOM 359 C VAL A 25 -1.798 -4.581 -2.378 1.00 0.00 C ATOM 360 O VAL A 25 -2.673 -4.085 -1.667 1.00 0.00 O ATOM 361 CB VAL A 25 -1.849 -6.568 -3.887 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.690 -7.323 -2.869 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.125 -7.070 -5.297 1.00 0.00 C ATOM 0 H VAL A 25 -0.570 -4.843 -5.194 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.166 -4.863 -4.011 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.799 -6.750 -3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.488 -8.391 -2.951 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.438 -6.982 -1.865 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.747 -7.138 -3.061 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.932 -8.142 -5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.166 -6.877 -5.555 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.475 -6.552 -6.002 1.00 0.00 H new ATOM 373 N LEU A 26 -0.542 -4.737 -1.976 1.00 0.00 N ATOM 374 CA LEU A 26 -0.108 -4.325 -0.646 1.00 0.00 C ATOM 375 C LEU A 26 -0.609 -2.922 -0.320 1.00 0.00 C ATOM 376 O LEU A 26 -1.281 -2.712 0.690 1.00 0.00 O ATOM 377 CB LEU A 26 1.418 -4.368 -0.549 1.00 0.00 C ATOM 378 CG LEU A 26 2.053 -5.759 -0.575 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.447 -5.699 -1.178 1.00 0.00 C ATOM 380 CD2 LEU A 26 2.101 -6.349 0.827 1.00 0.00 C ATOM 0 H LEU A 26 0.194 -5.146 -2.552 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.532 -5.020 0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.831 -3.786 -1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.718 -3.871 0.374 1.00 0.00 H new ATOM 0 HG LEU A 26 1.438 -6.407 -1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.882 -6.698 -1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.386 -5.320 -2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.073 -5.036 -0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.556 -7.339 0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.693 -5.702 1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.089 -6.430 1.223 1.00 0.00 H new ATOM 392 N GLN A 27 -0.280 -1.966 -1.182 1.00 0.00 N ATOM 393 CA GLN A 27 -0.699 -0.583 -0.986 1.00 0.00 C ATOM 394 C GLN A 27 -2.202 -0.498 -0.743 1.00 0.00 C ATOM 395 O GLN A 27 -2.661 0.259 0.112 1.00 0.00 O ATOM 396 CB GLN A 27 -0.318 0.265 -2.201 1.00 0.00 C ATOM 397 CG GLN A 27 -0.036 1.720 -1.863 1.00 0.00 C ATOM 398 CD GLN A 27 -0.372 2.660 -3.005 1.00 0.00 C ATOM 399 OE1 GLN A 27 -1.184 2.336 -3.872 1.00 0.00 O ATOM 400 NE2 GLN A 27 0.254 3.831 -3.011 1.00 0.00 N ATOM 0 H GLN A 27 0.275 -2.123 -2.023 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.185 -0.196 -0.106 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.564 -0.167 -2.673 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.125 0.220 -2.932 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.613 2.003 -0.983 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.017 1.831 -1.603 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.919 4.057 -2.272 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.069 4.504 -3.755 1.00 0.00 H new ATOM 409 N ALA A 28 -2.964 -1.280 -1.501 1.00 0.00 N ATOM 410 CA ALA A 28 -4.415 -1.295 -1.367 1.00 0.00 C ATOM 411 C ALA A 28 -4.833 -1.783 0.016 1.00 0.00 C ATOM 412 O ALA A 28 -5.946 -1.514 0.470 1.00 0.00 O ATOM 413 CB ALA A 28 -5.036 -2.169 -2.447 1.00 0.00 C ATOM 0 H ALA A 28 -2.600 -1.912 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.777 -0.274 -1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.120 -2.171 -2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.774 -1.775 -3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.660 -3.188 -2.352 1.00 0.00 H new ATOM 419 N SER A 29 -3.935 -2.502 0.682 1.00 0.00 N ATOM 420 CA SER A 29 -4.214 -3.032 2.012 1.00 0.00 C ATOM 421 C SER A 29 -3.734 -2.067 3.092 1.00 0.00 C ATOM 422 O SER A 29 -4.506 -1.649 3.955 1.00 0.00 O ATOM 423 CB SER A 29 -3.541 -4.394 2.193 1.00 0.00 C ATOM 424 OG SER A 29 -4.363 -5.438 1.701 1.00 0.00 O ATOM 0 H SER A 29 -3.008 -2.731 0.323 1.00 0.00 H new ATOM 0 HA SER A 29 -5.293 -3.152 2.110 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.585 -4.403 1.670 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.329 -4.561 3.249 1.00 0.00 H new ATOM 0 HG SER A 29 -4.405 -5.388 0.723 1.00 0.00 H new ATOM 430 N PHE A 30 -2.453 -1.718 3.037 1.00 0.00 N ATOM 431 CA PHE A 30 -1.868 -0.803 4.011 1.00 0.00 C ATOM 432 C PHE A 30 -2.671 0.492 4.091 1.00 0.00 C ATOM 433 O PHE A 30 -2.927 1.010 5.179 1.00 0.00 O ATOM 434 CB PHE A 30 -0.415 -0.494 3.642 1.00 0.00 C ATOM 435 CG PHE A 30 0.155 0.680 4.386 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.665 0.525 5.665 1.00 0.00 C ATOM 437 CD2 PHE A 30 0.181 1.938 3.807 1.00 0.00 C ATOM 438 CE1 PHE A 30 1.189 1.604 6.352 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.704 3.021 4.488 1.00 0.00 C ATOM 440 CZ PHE A 30 1.210 2.853 5.763 1.00 0.00 C ATOM 0 H PHE A 30 -1.800 -2.054 2.329 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.893 -1.286 4.988 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.197 -1.373 3.842 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.354 -0.300 2.571 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.653 -0.450 6.130 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.212 2.074 2.811 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.582 1.470 7.349 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.717 3.997 4.025 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.621 3.697 6.298 1.00 0.00 H new ATOM 450 N LEU A 31 -3.065 1.010 2.933 1.00 0.00 N ATOM 451 CA LEU A 31 -3.839 2.245 2.871 1.00 0.00 C ATOM 452 C LEU A 31 -5.096 2.143 3.729 1.00 0.00 C ATOM 453 O LEU A 31 -5.416 3.056 4.489 1.00 0.00 O ATOM 454 CB LEU A 31 -4.219 2.559 1.423 1.00 0.00 C ATOM 455 CG LEU A 31 -3.132 3.215 0.571 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.533 3.217 -0.896 1.00 0.00 C ATOM 457 CD2 LEU A 31 -2.858 4.632 1.053 1.00 0.00 C ATOM 0 H LEU A 31 -2.861 0.594 2.024 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.220 3.053 3.261 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.522 1.631 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.091 3.213 1.431 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.216 2.634 0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.748 3.688 -1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.677 2.191 -1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.462 3.774 -1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.082 5.083 0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.770 5.224 0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.526 4.605 2.091 1.00 0.00 H new ATOM 469 N ASN A 32 -5.804 1.025 3.602 1.00 0.00 N ATOM 470 CA ASN A 32 -7.026 0.804 4.367 1.00 0.00 C ATOM 471 C ASN A 32 -6.749 0.871 5.866 1.00 0.00 C ATOM 472 O ASN A 32 -7.364 1.656 6.587 1.00 0.00 O ATOM 473 CB ASN A 32 -7.637 -0.553 4.010 1.00 0.00 C ATOM 474 CG ASN A 32 -8.829 -0.897 4.881 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.070 -0.257 5.904 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.583 -1.913 4.477 1.00 0.00 N ATOM 0 H ASN A 32 -5.553 0.259 2.977 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.733 1.593 4.111 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.944 -0.546 2.964 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -6.878 -1.329 4.114 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.399 -2.190 5.022 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.346 -2.416 3.622 1.00 0.00 H new ATOM 483 N SER A 33 -5.818 0.041 6.328 1.00 0.00 N ATOM 484 CA SER A 33 -5.461 0.004 7.741 1.00 0.00 C ATOM 485 C SER A 33 -3.964 -0.232 7.917 1.00 0.00 C ATOM 486 O SER A 33 -3.449 -1.298 7.581 1.00 0.00 O ATOM 487 CB SER A 33 -6.250 -1.094 8.459 1.00 0.00 C ATOM 488 OG SER A 33 -7.646 -0.886 8.329 1.00 0.00 O ATOM 0 H SER A 33 -5.298 -0.614 5.744 1.00 0.00 H new ATOM 0 HA SER A 33 -5.713 0.969 8.180 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.984 -2.067 8.046 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.978 -1.111 9.514 1.00 0.00 H new ATOM 0 HG SER A 33 -7.884 -0.845 7.379 1.00 0.00 H new ATOM 494 N SER A 34 -3.272 0.771 8.447 1.00 0.00 N ATOM 495 CA SER A 34 -1.833 0.676 8.665 1.00 0.00 C ATOM 496 C SER A 34 -1.484 -0.588 9.445 1.00 0.00 C ATOM 497 O SER A 34 -0.511 -1.275 9.133 1.00 0.00 O ATOM 498 CB SER A 34 -1.328 1.908 9.418 1.00 0.00 C ATOM 499 OG SER A 34 -1.919 2.000 10.702 1.00 0.00 O ATOM 0 H SER A 34 -3.684 1.659 8.734 1.00 0.00 H new ATOM 0 HA SER A 34 -1.345 0.628 7.691 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.244 1.858 9.516 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.555 2.807 8.845 1.00 0.00 H new ATOM 0 HG SER A 34 -1.578 2.795 11.163 1.00 0.00 H new ATOM 505 N VAL A 35 -2.287 -0.890 10.461 1.00 0.00 N ATOM 506 CA VAL A 35 -2.065 -2.072 11.285 1.00 0.00 C ATOM 507 C VAL A 35 -2.401 -3.346 10.520 1.00 0.00 C ATOM 508 O VAL A 35 -3.549 -3.564 10.129 1.00 0.00 O ATOM 509 CB VAL A 35 -2.906 -2.022 12.575 1.00 0.00 C ATOM 510 CG1 VAL A 35 -2.704 -3.288 13.393 1.00 0.00 C ATOM 511 CG2 VAL A 35 -2.556 -0.788 13.392 1.00 0.00 C ATOM 0 H VAL A 35 -3.097 -0.332 10.733 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.008 -2.080 11.550 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.959 -1.960 12.299 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.306 -3.235 14.300 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.010 -4.154 12.805 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.652 -3.384 13.661 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.160 -0.769 14.299 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.500 -0.816 13.659 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.758 0.107 12.804 1.00 0.00 H new ATOM 521 N LEU A 36 -1.394 -4.187 10.310 1.00 0.00 N ATOM 522 CA LEU A 36 -1.583 -5.443 9.592 1.00 0.00 C ATOM 523 C LEU A 36 -2.290 -6.471 10.469 1.00 0.00 C ATOM 524 O LEU A 36 -1.865 -6.743 11.592 1.00 0.00 O ATOM 525 CB LEU A 36 -0.234 -5.994 9.126 1.00 0.00 C ATOM 526 CG LEU A 36 -0.276 -6.954 7.937 1.00 0.00 C ATOM 527 CD1 LEU A 36 -0.916 -6.283 6.731 1.00 0.00 C ATOM 528 CD2 LEU A 36 1.124 -7.443 7.597 1.00 0.00 C ATOM 0 H LEU A 36 -0.439 -4.022 10.627 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.208 -5.245 8.721 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.409 -5.153 8.866 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.236 -6.507 9.965 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.884 -7.816 8.212 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.937 -6.982 5.895 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.934 -5.983 6.979 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.336 -5.403 6.454 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.075 -8.125 6.748 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.755 -6.591 7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.547 -7.963 8.457 1.00 0.00 H new ATOM 540 N THR A 37 -3.372 -7.042 9.948 1.00 0.00 N ATOM 541 CA THR A 37 -4.138 -8.041 10.682 1.00 0.00 C ATOM 542 C THR A 37 -3.965 -9.426 10.069 1.00 0.00 C ATOM 543 O THR A 37 -3.936 -9.575 8.847 1.00 0.00 O ATOM 544 CB THR A 37 -5.637 -7.689 10.713 1.00 0.00 C ATOM 545 OG1 THR A 37 -6.153 -7.624 9.378 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.866 -6.359 11.415 1.00 0.00 C ATOM 0 H THR A 37 -3.737 -6.829 9.020 1.00 0.00 H new ATOM 0 HA THR A 37 -3.753 -8.047 11.702 1.00 0.00 H new ATOM 0 HB THR A 37 -6.159 -8.469 11.267 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.058 -7.248 9.395 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.932 -6.131 11.425 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.499 -6.420 12.439 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.332 -5.571 10.885 1.00 0.00 H new ATOM 554 N ASP A 38 -3.852 -10.436 10.924 1.00 0.00 N ATOM 555 CA ASP A 38 -3.684 -11.810 10.466 1.00 0.00 C ATOM 556 C ASP A 38 -4.454 -12.049 9.171 1.00 0.00 C ATOM 557 O ASP A 38 -3.899 -12.544 8.191 1.00 0.00 O ATOM 558 CB ASP A 38 -4.154 -12.790 11.542 1.00 0.00 C ATOM 559 CG ASP A 38 -4.574 -14.127 10.964 1.00 0.00 C ATOM 560 OD1 ASP A 38 -3.726 -14.794 10.335 1.00 0.00 O ATOM 561 OD2 ASP A 38 -5.751 -14.507 11.140 1.00 0.00 O ATOM 0 H ASP A 38 -3.874 -10.329 11.938 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.624 -11.976 10.273 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.352 -12.945 12.263 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.992 -12.353 12.086 1.00 0.00 H new ATOM 566 N GLU A 39 -5.736 -11.695 9.177 1.00 0.00 N ATOM 567 CA GLU A 39 -6.582 -11.874 8.003 1.00 0.00 C ATOM 568 C GLU A 39 -5.956 -11.216 6.776 1.00 0.00 C ATOM 569 O GLU A 39 -5.697 -11.875 5.770 1.00 0.00 O ATOM 570 CB GLU A 39 -7.973 -11.288 8.255 1.00 0.00 C ATOM 571 CG GLU A 39 -7.948 -9.852 8.751 1.00 0.00 C ATOM 572 CD GLU A 39 -9.131 -9.521 9.640 1.00 0.00 C ATOM 573 OE1 GLU A 39 -9.544 -10.399 10.427 1.00 0.00 O ATOM 574 OE2 GLU A 39 -9.643 -8.386 9.550 1.00 0.00 O ATOM 0 H GLU A 39 -6.210 -11.283 9.981 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.675 -12.943 7.813 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.550 -11.335 7.332 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.492 -11.907 8.987 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.024 -9.678 9.303 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.941 -9.176 7.896 1.00 0.00 H new ATOM 581 N GLU A 40 -5.718 -9.911 6.868 1.00 0.00 N ATOM 582 CA GLU A 40 -5.125 -9.164 5.766 1.00 0.00 C ATOM 583 C GLU A 40 -3.792 -9.777 5.348 1.00 0.00 C ATOM 584 O GLU A 40 -3.569 -10.064 4.171 1.00 0.00 O ATOM 585 CB GLU A 40 -4.923 -7.700 6.163 1.00 0.00 C ATOM 586 CG GLU A 40 -4.480 -6.812 5.012 1.00 0.00 C ATOM 587 CD GLU A 40 -5.645 -6.317 4.176 1.00 0.00 C ATOM 588 OE1 GLU A 40 -6.409 -7.162 3.665 1.00 0.00 O ATOM 589 OE2 GLU A 40 -5.791 -5.085 4.033 1.00 0.00 O ATOM 0 H GLU A 40 -5.927 -9.350 7.694 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.809 -9.212 4.919 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.856 -7.311 6.572 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.179 -7.647 6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.932 -5.957 5.408 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.790 -7.366 4.375 1.00 0.00 H new ATOM 596 N LEU A 41 -2.908 -9.975 6.320 1.00 0.00 N ATOM 597 CA LEU A 41 -1.596 -10.554 6.055 1.00 0.00 C ATOM 598 C LEU A 41 -1.720 -11.831 5.229 1.00 0.00 C ATOM 599 O LEU A 41 -0.957 -12.051 4.290 1.00 0.00 O ATOM 600 CB LEU A 41 -0.872 -10.852 7.369 1.00 0.00 C ATOM 601 CG LEU A 41 0.651 -10.964 7.287 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.257 -11.024 8.680 1.00 0.00 C ATOM 603 CD2 LEU A 41 1.052 -12.188 6.475 1.00 0.00 C ATOM 0 H LEU A 41 -3.076 -9.743 7.299 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.016 -9.829 5.484 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.120 -10.067 8.083 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.264 -11.786 7.772 1.00 0.00 H new ATOM 0 HG LEU A 41 1.036 -10.077 6.784 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.341 -11.104 8.602 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.998 -10.118 9.229 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.867 -11.893 9.209 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.139 -12.252 6.427 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.656 -13.086 6.950 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.648 -12.103 5.466 1.00 0.00 H new ATOM 615 N ASN A 42 -2.690 -12.668 5.586 1.00 0.00 N ATOM 616 CA ASN A 42 -2.916 -13.922 4.877 1.00 0.00 C ATOM 617 C ASN A 42 -3.275 -13.665 3.417 1.00 0.00 C ATOM 618 O ASN A 42 -2.591 -14.134 2.507 1.00 0.00 O ATOM 619 CB ASN A 42 -4.031 -14.721 5.555 1.00 0.00 C ATOM 620 CG ASN A 42 -3.506 -15.637 6.644 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.604 -16.443 6.411 1.00 0.00 O ATOM 622 ND2 ASN A 42 -4.070 -15.519 7.840 1.00 0.00 N ATOM 0 H ASN A 42 -3.331 -12.500 6.361 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.992 -14.500 4.909 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.759 -14.032 5.983 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.556 -15.315 4.806 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.759 -16.110 8.611 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.814 -14.837 7.988 1.00 0.00 H new ATOM 629 N ARG A 43 -4.351 -12.916 3.201 1.00 0.00 N ATOM 630 CA ARG A 43 -4.802 -12.596 1.852 1.00 0.00 C ATOM 631 C ARG A 43 -3.643 -12.092 0.997 1.00 0.00 C ATOM 632 O ARG A 43 -3.428 -12.567 -0.119 1.00 0.00 O ATOM 633 CB ARG A 43 -5.911 -11.544 1.898 1.00 0.00 C ATOM 634 CG ARG A 43 -7.302 -12.132 2.071 1.00 0.00 C ATOM 635 CD ARG A 43 -8.355 -11.044 2.207 1.00 0.00 C ATOM 636 NE ARG A 43 -9.708 -11.592 2.239 1.00 0.00 N ATOM 637 CZ ARG A 43 -10.383 -11.948 1.151 1.00 0.00 C ATOM 638 NH1 ARG A 43 -9.832 -11.816 -0.047 1.00 0.00 N ATOM 639 NH2 ARG A 43 -11.610 -12.439 1.262 1.00 0.00 N ATOM 0 H ARG A 43 -4.927 -12.519 3.943 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.194 -13.508 1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.712 -10.855 2.719 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.885 -10.960 0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.540 -12.764 1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.321 -12.770 2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.173 -10.475 3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.266 -10.347 1.374 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.160 -11.708 3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.888 -11.440 -0.135 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.352 -12.090 -0.881 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -12.036 -12.544 2.183 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.128 -12.712 0.427 1.00 0.00 H new ATOM 653 N LEU A 44 -2.900 -11.127 1.527 1.00 0.00 N ATOM 654 CA LEU A 44 -1.762 -10.557 0.813 1.00 0.00 C ATOM 655 C LEU A 44 -0.690 -11.613 0.565 1.00 0.00 C ATOM 656 O LEU A 44 -0.035 -11.614 -0.477 1.00 0.00 O ATOM 657 CB LEU A 44 -1.171 -9.390 1.605 1.00 0.00 C ATOM 658 CG LEU A 44 -2.069 -8.163 1.764 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.484 -7.202 2.788 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.263 -7.466 0.426 1.00 0.00 C ATOM 0 H LEU A 44 -3.065 -10.722 2.449 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.115 -10.192 -0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.903 -9.750 2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.247 -9.078 1.119 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.044 -8.495 2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.137 -6.335 2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.399 -7.705 3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.497 -6.877 2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.905 -6.595 0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.295 -7.148 0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.728 -8.155 -0.279 1.00 0.00 H new ATOM 672 N ARG A 45 -0.519 -12.513 1.528 1.00 0.00 N ATOM 673 CA ARG A 45 0.472 -13.576 1.414 1.00 0.00 C ATOM 674 C ARG A 45 0.245 -14.397 0.148 1.00 0.00 C ATOM 675 O ARG A 45 1.182 -14.964 -0.412 1.00 0.00 O ATOM 676 CB ARG A 45 0.419 -14.486 2.642 1.00 0.00 C ATOM 677 CG ARG A 45 1.757 -15.117 2.991 1.00 0.00 C ATOM 678 CD ARG A 45 1.706 -15.824 4.336 1.00 0.00 C ATOM 679 NE ARG A 45 1.092 -17.145 4.237 1.00 0.00 N ATOM 680 CZ ARG A 45 1.018 -17.999 5.252 1.00 0.00 C ATOM 681 NH1 ARG A 45 1.518 -17.672 6.436 1.00 0.00 N ATOM 682 NH2 ARG A 45 0.444 -19.184 5.084 1.00 0.00 N ATOM 0 H ARG A 45 -1.054 -12.527 2.396 1.00 0.00 H new ATOM 0 HA ARG A 45 1.458 -13.115 1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.065 -13.909 3.496 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.311 -15.276 2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.038 -15.829 2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.529 -14.348 3.012 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.717 -15.923 4.732 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.144 -15.215 5.044 1.00 0.00 H new ATOM 0 HE ARG A 45 0.698 -17.428 3.339 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.961 -16.763 6.569 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.460 -18.330 7.213 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.059 -19.440 4.175 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.388 -19.839 5.864 1.00 0.00 H new ATOM 696 N ALA A 46 -1.006 -14.456 -0.296 1.00 0.00 N ATOM 697 CA ALA A 46 -1.356 -15.207 -1.496 1.00 0.00 C ATOM 698 C ALA A 46 -1.355 -14.306 -2.726 1.00 0.00 C ATOM 699 O ALA A 46 -0.920 -14.713 -3.803 1.00 0.00 O ATOM 700 CB ALA A 46 -2.715 -15.870 -1.325 1.00 0.00 C ATOM 0 H ALA A 46 -1.794 -13.993 0.157 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.603 -15.981 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.964 -16.427 -2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.683 -16.552 -0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.473 -15.106 -1.149 1.00 0.00 H new ATOM 706 N GLN A 47 -1.846 -13.082 -2.558 1.00 0.00 N ATOM 707 CA GLN A 47 -1.903 -12.126 -3.657 1.00 0.00 C ATOM 708 C GLN A 47 -0.501 -11.748 -4.123 1.00 0.00 C ATOM 709 O GLN A 47 -0.163 -11.899 -5.298 1.00 0.00 O ATOM 710 CB GLN A 47 -2.667 -10.871 -3.230 1.00 0.00 C ATOM 711 CG GLN A 47 -4.172 -11.071 -3.154 1.00 0.00 C ATOM 712 CD GLN A 47 -4.886 -9.891 -2.525 1.00 0.00 C ATOM 713 OE1 GLN A 47 -5.276 -8.947 -3.213 1.00 0.00 O ATOM 714 NE2 GLN A 47 -5.062 -9.939 -1.210 1.00 0.00 N ATOM 0 H GLN A 47 -2.209 -12.730 -1.672 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.428 -12.597 -4.488 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.302 -10.548 -2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.451 -10.067 -3.934 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.564 -11.235 -4.158 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.387 -11.970 -2.577 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.723 -10.741 -0.679 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.537 -9.174 -0.731 1.00 0.00 H new ATOM 723 N THR A 48 0.313 -11.255 -3.195 1.00 0.00 N ATOM 724 CA THR A 48 1.679 -10.854 -3.510 1.00 0.00 C ATOM 725 C THR A 48 2.598 -12.065 -3.612 1.00 0.00 C ATOM 726 O THR A 48 3.731 -11.961 -4.082 1.00 0.00 O ATOM 727 CB THR A 48 2.239 -9.886 -2.451 1.00 0.00 C ATOM 728 OG1 THR A 48 2.450 -10.580 -1.216 1.00 0.00 O ATOM 729 CG2 THR A 48 1.288 -8.720 -2.226 1.00 0.00 C ATOM 0 H THR A 48 0.050 -11.124 -2.218 1.00 0.00 H new ATOM 0 HA THR A 48 1.645 -10.346 -4.474 1.00 0.00 H new ATOM 0 HB THR A 48 3.189 -9.495 -2.815 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.603 -10.965 -0.908 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.705 -8.050 -1.474 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.152 -8.176 -3.161 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.325 -9.097 -1.882 1.00 0.00 H new ATOM 737 N LYS A 49 2.103 -13.217 -3.169 1.00 0.00 N ATOM 738 CA LYS A 49 2.879 -14.450 -3.212 1.00 0.00 C ATOM 739 C LYS A 49 4.171 -14.308 -2.415 1.00 0.00 C ATOM 740 O LYS A 49 5.171 -14.964 -2.711 1.00 0.00 O ATOM 741 CB LYS A 49 3.200 -14.825 -4.661 1.00 0.00 C ATOM 742 CG LYS A 49 1.971 -14.941 -5.546 1.00 0.00 C ATOM 743 CD LYS A 49 1.216 -16.234 -5.285 1.00 0.00 C ATOM 744 CE LYS A 49 -0.082 -16.291 -6.075 1.00 0.00 C ATOM 745 NZ LYS A 49 -1.053 -17.249 -5.478 1.00 0.00 N ATOM 0 H LYS A 49 1.167 -13.321 -2.776 1.00 0.00 H new ATOM 0 HA LYS A 49 2.280 -15.242 -2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.871 -14.076 -5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.736 -15.774 -4.672 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.312 -14.091 -5.368 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.270 -14.898 -6.593 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.844 -17.084 -5.553 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.999 -16.321 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.528 -15.297 -6.112 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.131 -16.583 -7.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.798 -17.465 -6.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.559 -18.126 -5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.481 -16.826 -4.630 1.00 0.00 H new ATOM 759 N LEU A 50 4.144 -13.450 -1.401 1.00 0.00 N ATOM 760 CA LEU A 50 5.314 -13.223 -0.559 1.00 0.00 C ATOM 761 C LEU A 50 5.131 -13.868 0.811 1.00 0.00 C ATOM 762 O LEU A 50 4.116 -14.514 1.076 1.00 0.00 O ATOM 763 CB LEU A 50 5.569 -11.723 -0.400 1.00 0.00 C ATOM 764 CG LEU A 50 6.465 -11.079 -1.458 1.00 0.00 C ATOM 765 CD1 LEU A 50 6.528 -9.573 -1.258 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.861 -11.683 -1.414 1.00 0.00 C ATOM 0 H LEU A 50 3.325 -12.900 -1.142 1.00 0.00 H new ATOM 0 HA LEU A 50 6.176 -13.682 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.608 -11.209 -0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.017 -11.553 0.579 1.00 0.00 H new ATOM 0 HG LEU A 50 6.036 -11.277 -2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.170 -9.131 -2.020 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.526 -9.153 -1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.933 -9.354 -0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.485 -11.213 -2.174 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.299 -11.516 -0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.800 -12.754 -1.607 1.00 0.00 H new ATOM 778 N THR A 51 6.120 -13.687 1.681 1.00 0.00 N ATOM 779 CA THR A 51 6.068 -14.250 3.025 1.00 0.00 C ATOM 780 C THR A 51 5.683 -13.190 4.050 1.00 0.00 C ATOM 781 O THR A 51 5.959 -12.005 3.866 1.00 0.00 O ATOM 782 CB THR A 51 7.420 -14.869 3.427 1.00 0.00 C ATOM 783 OG1 THR A 51 7.325 -15.449 4.732 1.00 0.00 O ATOM 784 CG2 THR A 51 8.522 -13.820 3.411 1.00 0.00 C ATOM 0 H THR A 51 6.967 -13.155 1.479 1.00 0.00 H new ATOM 0 HA THR A 51 5.308 -15.032 3.011 1.00 0.00 H new ATOM 0 HB THR A 51 7.669 -15.645 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.188 -15.842 4.979 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.467 -14.281 3.698 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.612 -13.402 2.408 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.277 -13.025 4.115 1.00 0.00 H new ATOM 792 N ARG A 52 5.044 -13.624 5.132 1.00 0.00 N ATOM 793 CA ARG A 52 4.621 -12.712 6.187 1.00 0.00 C ATOM 794 C ARG A 52 5.695 -11.664 6.463 1.00 0.00 C ATOM 795 O ARG A 52 5.407 -10.469 6.530 1.00 0.00 O ATOM 796 CB ARG A 52 4.310 -13.489 7.468 1.00 0.00 C ATOM 797 CG ARG A 52 5.537 -14.105 8.119 1.00 0.00 C ATOM 798 CD ARG A 52 5.164 -14.935 9.338 1.00 0.00 C ATOM 799 NE ARG A 52 4.765 -14.100 10.468 1.00 0.00 N ATOM 800 CZ ARG A 52 3.533 -13.632 10.638 1.00 0.00 C ATOM 801 NH1 ARG A 52 2.585 -13.917 9.756 1.00 0.00 N ATOM 802 NH2 ARG A 52 3.248 -12.878 11.692 1.00 0.00 N ATOM 0 H ARG A 52 4.808 -14.602 5.300 1.00 0.00 H new ATOM 0 HA ARG A 52 3.718 -12.202 5.851 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.828 -12.820 8.181 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.595 -14.279 7.239 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.058 -14.733 7.396 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.229 -13.316 8.413 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.348 -15.611 9.081 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.012 -15.555 9.627 1.00 0.00 H new ATOM 0 HE ARG A 52 5.471 -13.863 11.165 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.801 -14.497 8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 52 1.640 -13.557 9.889 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.975 -12.657 12.373 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.302 -12.519 11.822 1.00 0.00 H new ATOM 816 N ARG A 53 6.933 -12.120 6.623 1.00 0.00 N ATOM 817 CA ARG A 53 8.049 -11.222 6.893 1.00 0.00 C ATOM 818 C ARG A 53 8.030 -10.030 5.942 1.00 0.00 C ATOM 819 O ARG A 53 7.894 -8.884 6.370 1.00 0.00 O ATOM 820 CB ARG A 53 9.377 -11.971 6.764 1.00 0.00 C ATOM 821 CG ARG A 53 9.841 -12.616 8.059 1.00 0.00 C ATOM 822 CD ARG A 53 11.117 -13.419 7.856 1.00 0.00 C ATOM 823 NE ARG A 53 10.838 -14.807 7.497 1.00 0.00 N ATOM 824 CZ ARG A 53 10.340 -15.700 8.345 1.00 0.00 C ATOM 825 NH1 ARG A 53 10.067 -15.351 9.595 1.00 0.00 N ATOM 826 NH2 ARG A 53 10.113 -16.944 7.943 1.00 0.00 N ATOM 0 H ARG A 53 7.188 -13.106 6.570 1.00 0.00 H new ATOM 0 HA ARG A 53 7.946 -10.852 7.913 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.277 -12.742 6.000 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.144 -11.277 6.419 1.00 0.00 H new ATOM 0 HG2 ARG A 53 10.011 -11.845 8.810 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.057 -13.268 8.443 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.717 -12.955 7.073 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.711 -13.393 8.770 1.00 0.00 H new ATOM 0 HE ARG A 53 11.036 -15.107 6.543 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.239 -14.395 9.907 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.685 -16.038 10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 53 10.321 -17.215 6.982 1.00 0.00 H new ATOM 0 HH22 ARG A 53 9.731 -17.629 8.595 1.00 0.00 H new ATOM 840 N GLU A 54 8.169 -10.308 4.649 1.00 0.00 N ATOM 841 CA GLU A 54 8.169 -9.258 3.638 1.00 0.00 C ATOM 842 C GLU A 54 7.014 -8.286 3.863 1.00 0.00 C ATOM 843 O GLU A 54 7.228 -7.110 4.158 1.00 0.00 O ATOM 844 CB GLU A 54 8.072 -9.867 2.238 1.00 0.00 C ATOM 845 CG GLU A 54 9.412 -10.308 1.672 1.00 0.00 C ATOM 846 CD GLU A 54 10.122 -9.198 0.921 1.00 0.00 C ATOM 847 OE1 GLU A 54 9.858 -8.015 1.224 1.00 0.00 O ATOM 848 OE2 GLU A 54 10.941 -9.511 0.032 1.00 0.00 O ATOM 0 H GLU A 54 8.283 -11.251 4.278 1.00 0.00 H new ATOM 0 HA GLU A 54 9.106 -8.708 3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.400 -10.725 2.270 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.625 -9.137 1.563 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.049 -10.656 2.485 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.259 -11.154 1.002 1.00 0.00 H new ATOM 855 N ILE A 55 5.792 -8.786 3.720 1.00 0.00 N ATOM 856 CA ILE A 55 4.603 -7.963 3.907 1.00 0.00 C ATOM 857 C ILE A 55 4.683 -7.171 5.208 1.00 0.00 C ATOM 858 O ILE A 55 4.774 -5.943 5.194 1.00 0.00 O ATOM 859 CB ILE A 55 3.322 -8.818 3.918 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.207 -9.619 2.620 1.00 0.00 C ATOM 861 CG2 ILE A 55 2.098 -7.935 4.113 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.174 -10.723 2.681 1.00 0.00 C ATOM 0 H ILE A 55 5.599 -9.757 3.475 1.00 0.00 H new ATOM 0 HA ILE A 55 4.561 -7.272 3.065 1.00 0.00 H new ATOM 0 HB ILE A 55 3.377 -9.519 4.751 1.00 0.00 H new ATOM 0 HG12 ILE A 55 2.954 -8.941 1.805 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.178 -10.054 2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.200 -8.553 4.119 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.179 -7.405 5.062 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.036 -7.213 3.298 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.147 -11.249 1.727 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.436 -11.423 3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.194 -10.293 2.886 1.00 0.00 H new ATOM 874 N ASP A 56 4.651 -7.881 6.330 1.00 0.00 N ATOM 875 CA ASP A 56 4.722 -7.245 7.640 1.00 0.00 C ATOM 876 C ASP A 56 5.718 -6.089 7.629 1.00 0.00 C ATOM 877 O ASP A 56 5.369 -4.953 7.951 1.00 0.00 O ATOM 878 CB ASP A 56 5.120 -8.267 8.706 1.00 0.00 C ATOM 879 CG ASP A 56 5.621 -7.611 9.978 1.00 0.00 C ATOM 880 OD1 ASP A 56 6.663 -6.926 9.921 1.00 0.00 O ATOM 881 OD2 ASP A 56 4.972 -7.785 11.031 1.00 0.00 O ATOM 0 H ASP A 56 4.576 -8.898 6.359 1.00 0.00 H new ATOM 0 HA ASP A 56 3.735 -6.849 7.878 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.262 -8.897 8.939 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.896 -8.920 8.307 1.00 0.00 H new ATOM 886 N ALA A 57 6.959 -6.387 7.257 1.00 0.00 N ATOM 887 CA ALA A 57 8.004 -5.373 7.204 1.00 0.00 C ATOM 888 C ALA A 57 7.584 -4.196 6.330 1.00 0.00 C ATOM 889 O ALA A 57 7.710 -3.038 6.729 1.00 0.00 O ATOM 890 CB ALA A 57 9.301 -5.979 6.688 1.00 0.00 C ATOM 0 H ALA A 57 7.264 -7.322 6.988 1.00 0.00 H new ATOM 0 HA ALA A 57 8.166 -5.001 8.216 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.073 -5.210 6.653 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.618 -6.782 7.354 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.142 -6.379 5.687 1.00 0.00 H new ATOM 896 N TRP A 58 7.084 -4.500 5.138 1.00 0.00 N ATOM 897 CA TRP A 58 6.645 -3.466 4.207 1.00 0.00 C ATOM 898 C TRP A 58 5.704 -2.481 4.892 1.00 0.00 C ATOM 899 O TRP A 58 5.996 -1.289 4.983 1.00 0.00 O ATOM 900 CB TRP A 58 5.951 -4.098 3.000 1.00 0.00 C ATOM 901 CG TRP A 58 5.715 -3.134 1.878 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.590 -2.803 0.883 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.525 -2.374 1.637 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.017 -1.883 0.038 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.750 -1.604 0.478 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.292 -2.270 2.285 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.787 -0.744 -0.042 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.337 -1.415 1.768 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.589 -0.662 0.614 1.00 0.00 C ATOM 0 H TRP A 58 6.972 -5.453 4.793 1.00 0.00 H new ATOM 0 HA TRP A 58 7.526 -2.922 3.866 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.557 -4.928 2.635 1.00 0.00 H new ATOM 0 HB3 TRP A 58 4.996 -4.516 3.317 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.587 -3.205 0.776 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.463 -1.474 -0.783 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.088 -2.848 3.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 3.979 -0.162 -0.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.381 -1.326 2.262 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.822 -0.003 0.234 1.00 0.00 H new ATOM 920 N PHE A 59 4.572 -2.987 5.372 1.00 0.00 N ATOM 921 CA PHE A 59 3.587 -2.151 6.048 1.00 0.00 C ATOM 922 C PHE A 59 4.251 -1.280 7.111 1.00 0.00 C ATOM 923 O PHE A 59 4.126 -0.055 7.094 1.00 0.00 O ATOM 924 CB PHE A 59 2.503 -3.019 6.689 1.00 0.00 C ATOM 925 CG PHE A 59 1.426 -3.438 5.730 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.739 -4.146 4.581 1.00 0.00 C ATOM 927 CD2 PHE A 59 0.099 -3.124 5.978 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.750 -4.531 3.697 1.00 0.00 C ATOM 929 CE2 PHE A 59 -0.895 -3.507 5.097 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.569 -4.212 3.956 1.00 0.00 C ATOM 0 H PHE A 59 4.315 -3.972 5.305 1.00 0.00 H new ATOM 0 HA PHE A 59 3.128 -1.500 5.304 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.966 -3.909 7.114 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.050 -2.470 7.514 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.768 -4.400 4.374 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.161 -2.574 6.870 1.00 0.00 H new ATOM 0 HE1 PHE A 59 1.008 -5.081 2.804 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.925 -3.255 5.301 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.344 -4.514 3.267 1.00 0.00 H new ATOM 940 N THR A 60 4.958 -1.921 8.037 1.00 0.00 N ATOM 941 CA THR A 60 5.640 -1.207 9.108 1.00 0.00 C ATOM 942 C THR A 60 6.437 -0.027 8.563 1.00 0.00 C ATOM 943 O THR A 60 6.501 1.031 9.188 1.00 0.00 O ATOM 944 CB THR A 60 6.590 -2.137 9.887 1.00 0.00 C ATOM 945 OG1 THR A 60 5.844 -3.190 10.508 1.00 0.00 O ATOM 946 CG2 THR A 60 7.359 -1.361 10.946 1.00 0.00 C ATOM 0 H THR A 60 5.073 -2.934 8.066 1.00 0.00 H new ATOM 0 HA THR A 60 4.868 -0.839 9.784 1.00 0.00 H new ATOM 0 HB THR A 60 7.304 -2.564 9.182 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.598 -3.858 9.834 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.023 -2.038 11.483 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.948 -0.579 10.468 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.657 -0.909 11.647 1.00 0.00 H new ATOM 954 N GLU A 61 7.040 -0.216 7.394 1.00 0.00 N ATOM 955 CA GLU A 61 7.833 0.834 6.765 1.00 0.00 C ATOM 956 C GLU A 61 6.933 1.927 6.197 1.00 0.00 C ATOM 957 O GLU A 61 7.148 3.115 6.443 1.00 0.00 O ATOM 958 CB GLU A 61 8.707 0.248 5.655 1.00 0.00 C ATOM 959 CG GLU A 61 8.901 1.186 4.475 1.00 0.00 C ATOM 960 CD GLU A 61 10.258 1.023 3.817 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.789 -0.108 3.826 1.00 0.00 O ATOM 962 OE2 GLU A 61 10.788 2.025 3.294 1.00 0.00 O ATOM 0 H GLU A 61 6.995 -1.086 6.863 1.00 0.00 H new ATOM 0 HA GLU A 61 8.475 1.276 7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.682 -0.008 6.069 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.257 -0.680 5.301 1.00 0.00 H new ATOM 0 HG2 GLU A 61 8.119 1.003 3.738 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.786 2.216 4.812 1.00 0.00 H new ATOM 969 N LYS A 62 5.925 1.519 5.434 1.00 0.00 N ATOM 970 CA LYS A 62 4.991 2.461 4.829 1.00 0.00 C ATOM 971 C LYS A 62 4.473 3.453 5.865 1.00 0.00 C ATOM 972 O LYS A 62 4.260 4.628 5.564 1.00 0.00 O ATOM 973 CB LYS A 62 3.819 1.712 4.193 1.00 0.00 C ATOM 974 CG LYS A 62 4.044 1.357 2.733 1.00 0.00 C ATOM 975 CD LYS A 62 4.049 2.596 1.853 1.00 0.00 C ATOM 976 CE LYS A 62 3.633 2.269 0.427 1.00 0.00 C ATOM 977 NZ LYS A 62 3.601 3.483 -0.434 1.00 0.00 N ATOM 0 H LYS A 62 5.734 0.540 5.220 1.00 0.00 H new ATOM 0 HA LYS A 62 5.522 3.015 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.635 0.797 4.756 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.920 2.323 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.993 0.831 2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.262 0.675 2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.371 3.342 2.269 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.046 3.037 1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.327 1.542 0.004 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.648 1.803 0.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.313 3.218 -1.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.921 4.167 -0.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.547 3.914 -0.462 1.00 0.00 H new ATOM 991 N LYS A 63 4.272 2.974 7.088 1.00 0.00 N ATOM 992 CA LYS A 63 3.781 3.818 8.170 1.00 0.00 C ATOM 993 C LYS A 63 4.602 5.099 8.277 1.00 0.00 C ATOM 994 O LYS A 63 4.052 6.193 8.402 1.00 0.00 O ATOM 995 CB LYS A 63 3.826 3.059 9.498 1.00 0.00 C ATOM 996 CG LYS A 63 2.863 1.886 9.562 1.00 0.00 C ATOM 997 CD LYS A 63 3.056 1.073 10.831 1.00 0.00 C ATOM 998 CE LYS A 63 2.573 -0.358 10.656 1.00 0.00 C ATOM 999 NZ LYS A 63 3.109 -1.258 11.714 1.00 0.00 N ATOM 0 H LYS A 63 4.442 2.004 7.354 1.00 0.00 H new ATOM 0 HA LYS A 63 2.748 4.087 7.947 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.840 2.695 9.665 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.598 3.750 10.310 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.838 2.253 9.517 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.011 1.245 8.693 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.111 1.071 11.106 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.514 1.543 11.651 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.483 -0.379 10.679 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.878 -0.727 9.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.914 -2.247 11.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.136 -1.119 11.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.652 -1.038 12.622 1.00 0.00 H new