USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 396 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 17 THR OG1 : rot 180:sc= -0.516 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 30:sc= -0.141 USER MOD Single : A 20 GLN : amide:sc= -2.05 K(o=-2.1,f=-4.9!) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 1.06 (180deg=1.05) USER MOD Single : A 29 GLN : amide:sc= -0.615 X(o=-0.62,f=-0.24) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.0699 X(o=-0.07,f=-0.023) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.0102 X(o=-0.01,f=-0.01) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -75:sc= 1.2 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0.731 K(o=0.73,f=-7.8!) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.208 F(o=-1.6!,f=-0.21) USER MOD Single : A 59 ASN : amide:sc= 0.305 X(o=0.3,f=-0.0021) USER MOD ----------------------------------------------------------------- ATOM 261 N PHE A 16 1.423 11.001 -3.728 1.00 12.20 N ATOM 262 CA PHE A 16 1.167 10.557 -2.324 1.00 13.23 C ATOM 263 C PHE A 16 1.544 11.642 -1.265 1.00 23.32 C ATOM 264 O PHE A 16 2.397 12.506 -1.502 1.00 53.04 O ATOM 265 CB PHE A 16 1.868 9.204 -1.989 1.00 41.32 C ATOM 266 CG PHE A 16 1.531 8.045 -2.935 1.00 1.14 C ATOM 267 CD1 PHE A 16 0.223 7.588 -3.071 1.00 42.24 C ATOM 268 CD2 PHE A 16 2.525 7.405 -3.679 1.00 1.42 C ATOM 269 CE1 PHE A 16 -0.080 6.534 -3.916 1.00 33.12 C ATOM 270 CE2 PHE A 16 2.218 6.355 -4.519 1.00 60.43 C ATOM 271 CZ PHE A 16 0.915 5.919 -4.640 1.00 33.13 C ATOM 0 HA PHE A 16 0.090 10.402 -2.265 1.00 13.23 H new ATOM 0 HB2 PHE A 16 2.947 9.359 -2.000 1.00 41.32 H new ATOM 0 HB3 PHE A 16 1.598 8.914 -0.974 1.00 41.32 H new ATOM 0 HD1 PHE A 16 -0.567 8.063 -2.509 1.00 42.24 H new ATOM 0 HD2 PHE A 16 3.549 7.737 -3.595 1.00 1.42 H new ATOM 0 HE1 PHE A 16 -1.101 6.194 -4.007 1.00 33.12 H new ATOM 0 HE2 PHE A 16 3.001 5.872 -5.084 1.00 60.43 H new ATOM 0 HZ PHE A 16 0.677 5.098 -5.300 1.00 33.13 H new ATOM 281 N THR A 17 0.883 11.589 -0.090 1.00 63.53 N ATOM 282 CA THR A 17 1.138 12.535 1.035 1.00 12.34 C ATOM 283 C THR A 17 2.008 11.879 2.137 1.00 33.45 C ATOM 284 O THR A 17 2.420 10.716 2.011 1.00 41.13 O ATOM 285 CB THR A 17 -0.200 13.051 1.680 1.00 25.22 C ATOM 286 OG1 THR A 17 -0.845 12.001 2.429 1.00 5.51 O ATOM 287 CG2 THR A 17 -1.179 13.600 0.624 1.00 63.04 C ATOM 0 H THR A 17 0.161 10.897 0.113 1.00 63.53 H new ATOM 0 HA THR A 17 1.673 13.383 0.608 1.00 12.34 H new ATOM 0 HB THR A 17 0.070 13.866 2.351 1.00 25.22 H new ATOM 0 HG1 THR A 17 -1.675 12.343 2.823 1.00 5.51 H new ATOM 0 HG21 THR A 17 -2.089 13.945 1.116 1.00 63.04 H new ATOM 0 HG22 THR A 17 -0.715 14.432 0.095 1.00 63.04 H new ATOM 0 HG23 THR A 17 -1.427 12.812 -0.087 1.00 63.04 H new ATOM 295 N SER A 18 2.270 12.638 3.223 1.00 1.50 N ATOM 296 CA SER A 18 3.060 12.160 4.386 1.00 23.42 C ATOM 297 C SER A 18 2.379 10.955 5.084 1.00 44.22 C ATOM 298 O SER A 18 3.008 9.917 5.292 1.00 2.42 O ATOM 299 CB SER A 18 3.273 13.308 5.402 1.00 24.55 C ATOM 300 OG SER A 18 4.054 12.892 6.515 1.00 5.14 O ATOM 0 H SER A 18 1.942 13.599 3.321 1.00 1.50 H new ATOM 0 HA SER A 18 4.028 11.828 4.010 1.00 23.42 H new ATOM 0 HB2 SER A 18 3.764 14.145 4.906 1.00 24.55 H new ATOM 0 HB3 SER A 18 2.305 13.668 5.752 1.00 24.55 H new ATOM 0 HG SER A 18 4.168 13.643 7.134 1.00 5.14 H new ATOM 306 N TYR A 19 1.077 11.111 5.417 1.00 75.41 N ATOM 307 CA TYR A 19 0.263 10.039 6.050 1.00 44.14 C ATOM 308 C TYR A 19 0.153 8.796 5.132 1.00 72.34 C ATOM 309 O TYR A 19 0.175 7.657 5.613 1.00 14.45 O ATOM 310 CB TYR A 19 -1.154 10.576 6.399 1.00 32.23 C ATOM 311 CG TYR A 19 -2.094 9.552 7.081 1.00 3.12 C ATOM 312 CD1 TYR A 19 -2.081 9.366 8.468 1.00 31.13 C ATOM 313 CD2 TYR A 19 -2.988 8.766 6.335 1.00 4.31 C ATOM 314 CE1 TYR A 19 -2.916 8.444 9.079 1.00 40.31 C ATOM 315 CE2 TYR A 19 -3.818 7.845 6.944 1.00 4.20 C ATOM 316 CZ TYR A 19 -3.780 7.684 8.315 1.00 32.30 C ATOM 317 OH TYR A 19 -4.607 6.758 8.924 1.00 41.51 O ATOM 0 H TYR A 19 0.561 11.976 5.257 1.00 75.41 H new ATOM 0 HA TYR A 19 0.766 9.734 6.968 1.00 44.14 H new ATOM 0 HB2 TYR A 19 -1.047 11.440 7.054 1.00 32.23 H new ATOM 0 HB3 TYR A 19 -1.628 10.927 5.483 1.00 32.23 H new ATOM 0 HD1 TYR A 19 -1.407 9.953 9.074 1.00 31.13 H new ATOM 0 HD2 TYR A 19 -3.027 8.884 5.262 1.00 4.31 H new ATOM 0 HE1 TYR A 19 -2.891 8.320 10.152 1.00 40.31 H new ATOM 0 HE2 TYR A 19 -4.496 7.251 6.349 1.00 4.20 H new ATOM 0 HH TYR A 19 -4.826 7.061 9.830 1.00 41.51 H new ATOM 327 N GLN A 20 0.023 9.036 3.812 1.00 43.21 N ATOM 328 CA GLN A 20 -0.116 7.957 2.812 1.00 53.22 C ATOM 329 C GLN A 20 1.123 7.039 2.773 1.00 72.51 C ATOM 330 O GLN A 20 0.985 5.831 2.861 1.00 72.00 O ATOM 331 CB GLN A 20 -0.416 8.545 1.410 1.00 12.24 C ATOM 332 CG GLN A 20 -1.812 9.184 1.307 1.00 34.34 C ATOM 333 CD GLN A 20 -2.134 9.797 -0.053 1.00 22.32 C ATOM 334 OE1 GLN A 20 -1.619 9.384 -1.081 1.00 75.51 O ATOM 335 NE2 GLN A 20 -3.007 10.778 -0.067 1.00 31.40 N ATOM 0 H GLN A 20 0.011 9.974 3.411 1.00 43.21 H new ATOM 0 HA GLN A 20 -0.961 7.339 3.116 1.00 53.22 H new ATOM 0 HB2 GLN A 20 0.338 9.294 1.168 1.00 12.24 H new ATOM 0 HB3 GLN A 20 -0.330 7.754 0.665 1.00 12.24 H new ATOM 0 HG2 GLN A 20 -2.561 8.426 1.535 1.00 34.34 H new ATOM 0 HG3 GLN A 20 -1.899 9.958 2.069 1.00 34.34 H new ATOM 0 HE21 GLN A 20 -3.422 11.104 0.806 1.00 31.40 H new ATOM 0 HE22 GLN A 20 -3.270 11.214 -0.951 1.00 31.40 H new ATOM 344 N LEU A 21 2.326 7.628 2.668 1.00 0.41 N ATOM 345 CA LEU A 21 3.595 6.852 2.650 1.00 52.53 C ATOM 346 C LEU A 21 3.915 6.232 4.031 1.00 13.10 C ATOM 347 O LEU A 21 4.562 5.183 4.110 1.00 20.02 O ATOM 348 CB LEU A 21 4.769 7.739 2.161 1.00 40.01 C ATOM 349 CG LEU A 21 4.671 8.243 0.687 1.00 71.54 C ATOM 350 CD1 LEU A 21 5.897 9.097 0.309 1.00 40.14 C ATOM 351 CD2 LEU A 21 4.487 7.062 -0.295 1.00 20.43 C ATOM 0 H LEU A 21 2.455 8.637 2.594 1.00 0.41 H new ATOM 0 HA LEU A 21 3.463 6.028 1.949 1.00 52.53 H new ATOM 0 HB2 LEU A 21 4.842 8.606 2.817 1.00 40.01 H new ATOM 0 HB3 LEU A 21 5.696 7.176 2.272 1.00 40.01 H new ATOM 0 HG LEU A 21 3.789 8.878 0.610 1.00 71.54 H new ATOM 0 HD11 LEU A 21 5.801 9.434 -0.723 1.00 40.14 H new ATOM 0 HD12 LEU A 21 5.955 9.962 0.969 1.00 40.14 H new ATOM 0 HD13 LEU A 21 6.803 8.499 0.413 1.00 40.14 H new ATOM 0 HD21 LEU A 21 4.422 7.443 -1.314 1.00 20.43 H new ATOM 0 HD22 LEU A 21 5.338 6.386 -0.214 1.00 20.43 H new ATOM 0 HD23 LEU A 21 3.571 6.524 -0.050 1.00 20.43 H new ATOM 363 N GLU A 22 3.456 6.894 5.111 1.00 75.15 N ATOM 364 CA GLU A 22 3.571 6.388 6.495 1.00 42.23 C ATOM 365 C GLU A 22 2.820 5.034 6.637 1.00 11.45 C ATOM 366 O GLU A 22 3.337 4.079 7.219 1.00 41.15 O ATOM 367 CB GLU A 22 2.997 7.468 7.474 1.00 41.41 C ATOM 368 CG GLU A 22 3.689 7.582 8.846 1.00 34.35 C ATOM 369 CD GLU A 22 3.465 6.386 9.796 1.00 2.34 C ATOM 370 OE1 GLU A 22 2.399 6.324 10.447 1.00 3.15 O ATOM 371 OE2 GLU A 22 4.354 5.516 9.908 1.00 73.43 O ATOM 0 H GLU A 22 2.992 7.800 5.048 1.00 75.15 H new ATOM 0 HA GLU A 22 4.617 6.207 6.743 1.00 42.23 H new ATOM 0 HB2 GLU A 22 3.051 8.439 6.982 1.00 41.41 H new ATOM 0 HB3 GLU A 22 1.941 7.253 7.640 1.00 41.41 H new ATOM 0 HG2 GLU A 22 4.760 7.703 8.686 1.00 34.35 H new ATOM 0 HG3 GLU A 22 3.336 8.488 9.339 1.00 34.35 H new ATOM 378 N GLU A 23 1.604 4.980 6.062 1.00 44.34 N ATOM 379 CA GLU A 23 0.757 3.763 6.039 1.00 65.14 C ATOM 380 C GLU A 23 1.265 2.705 5.027 1.00 53.45 C ATOM 381 O GLU A 23 1.382 1.534 5.375 1.00 63.11 O ATOM 382 CB GLU A 23 -0.709 4.153 5.714 1.00 4.35 C ATOM 383 CG GLU A 23 -1.479 4.803 6.881 1.00 22.22 C ATOM 384 CD GLU A 23 -1.756 3.818 8.034 1.00 65.54 C ATOM 385 OE1 GLU A 23 -2.687 2.999 7.917 1.00 72.10 O ATOM 386 OE2 GLU A 23 -1.040 3.845 9.055 1.00 60.33 O ATOM 0 H GLU A 23 1.176 5.781 5.597 1.00 44.34 H new ATOM 0 HA GLU A 23 0.811 3.308 7.028 1.00 65.14 H new ATOM 0 HB2 GLU A 23 -0.708 4.842 4.869 1.00 4.35 H new ATOM 0 HB3 GLU A 23 -1.246 3.259 5.396 1.00 4.35 H new ATOM 0 HG2 GLU A 23 -0.907 5.649 7.261 1.00 22.22 H new ATOM 0 HG3 GLU A 23 -2.425 5.198 6.511 1.00 22.22 H new ATOM 393 N LEU A 24 1.551 3.136 3.779 1.00 42.21 N ATOM 394 CA LEU A 24 2.005 2.244 2.675 1.00 70.44 C ATOM 395 C LEU A 24 3.261 1.421 3.084 1.00 4.43 C ATOM 396 O LEU A 24 3.276 0.192 2.951 1.00 31.30 O ATOM 397 CB LEU A 24 2.286 3.082 1.383 1.00 51.12 C ATOM 398 CG LEU A 24 1.038 3.636 0.605 1.00 65.33 C ATOM 399 CD1 LEU A 24 1.453 4.677 -0.465 1.00 64.14 C ATOM 400 CD2 LEU A 24 0.224 2.492 -0.034 1.00 53.03 C ATOM 0 H LEU A 24 1.475 4.115 3.502 1.00 42.21 H new ATOM 0 HA LEU A 24 1.205 1.534 2.466 1.00 70.44 H new ATOM 0 HB2 LEU A 24 2.916 3.928 1.658 1.00 51.12 H new ATOM 0 HB3 LEU A 24 2.865 2.463 0.697 1.00 51.12 H new ATOM 0 HG LEU A 24 0.401 4.140 1.332 1.00 65.33 H new ATOM 0 HD11 LEU A 24 0.565 5.039 -0.984 1.00 64.14 H new ATOM 0 HD12 LEU A 24 1.958 5.514 0.018 1.00 64.14 H new ATOM 0 HD13 LEU A 24 2.128 4.211 -1.183 1.00 64.14 H new ATOM 0 HD21 LEU A 24 -0.633 2.907 -0.565 1.00 53.03 H new ATOM 0 HD22 LEU A 24 0.854 1.944 -0.735 1.00 53.03 H new ATOM 0 HD23 LEU A 24 -0.126 1.815 0.745 1.00 53.03 H new ATOM 412 N GLU A 25 4.299 2.118 3.591 1.00 33.24 N ATOM 413 CA GLU A 25 5.533 1.474 4.114 1.00 54.33 C ATOM 414 C GLU A 25 5.244 0.572 5.335 1.00 44.43 C ATOM 415 O GLU A 25 5.772 -0.531 5.424 1.00 3.40 O ATOM 416 CB GLU A 25 6.604 2.554 4.468 1.00 30.44 C ATOM 417 CG GLU A 25 7.497 2.995 3.286 1.00 71.15 C ATOM 418 CD GLU A 25 8.498 1.903 2.849 1.00 11.11 C ATOM 419 OE1 GLU A 25 9.538 1.741 3.514 1.00 54.25 O ATOM 420 OE2 GLU A 25 8.257 1.203 1.843 1.00 1.23 O ATOM 0 H GLU A 25 4.311 3.136 3.652 1.00 33.24 H new ATOM 0 HA GLU A 25 5.926 0.832 3.325 1.00 54.33 H new ATOM 0 HB2 GLU A 25 6.096 3.431 4.868 1.00 30.44 H new ATOM 0 HB3 GLU A 25 7.242 2.166 5.262 1.00 30.44 H new ATOM 0 HG2 GLU A 25 6.865 3.261 2.439 1.00 71.15 H new ATOM 0 HG3 GLU A 25 8.047 3.893 3.568 1.00 71.15 H new ATOM 427 N LYS A 26 4.393 1.049 6.258 1.00 1.51 N ATOM 428 CA LYS A 26 4.016 0.296 7.485 1.00 21.04 C ATOM 429 C LYS A 26 3.386 -1.085 7.137 1.00 62.33 C ATOM 430 O LYS A 26 3.677 -2.090 7.791 1.00 41.14 O ATOM 431 CB LYS A 26 3.024 1.139 8.323 1.00 14.24 C ATOM 432 CG LYS A 26 2.702 0.592 9.732 1.00 42.21 C ATOM 433 CD LYS A 26 1.633 1.445 10.465 1.00 50.24 C ATOM 434 CE LYS A 26 2.022 2.931 10.582 1.00 31.55 C ATOM 435 NZ LYS A 26 0.948 3.761 11.187 1.00 1.03 N ATOM 0 H LYS A 26 3.944 1.962 6.184 1.00 1.51 H new ATOM 0 HA LYS A 26 4.921 0.109 8.064 1.00 21.04 H new ATOM 0 HB2 LYS A 26 3.430 2.145 8.428 1.00 14.24 H new ATOM 0 HB3 LYS A 26 2.091 1.228 7.766 1.00 14.24 H new ATOM 0 HG2 LYS A 26 2.349 -0.436 9.648 1.00 42.21 H new ATOM 0 HG3 LYS A 26 3.615 0.568 10.327 1.00 42.21 H new ATOM 0 HD2 LYS A 26 0.685 1.365 9.933 1.00 50.24 H new ATOM 0 HD3 LYS A 26 1.474 1.038 11.463 1.00 50.24 H new ATOM 0 HE2 LYS A 26 2.926 3.019 11.185 1.00 31.55 H new ATOM 0 HE3 LYS A 26 2.260 3.319 9.592 1.00 31.55 H new ATOM 0 HZ1 LYS A 26 1.288 4.737 11.304 1.00 1.03 H new ATOM 0 HZ2 LYS A 26 0.114 3.757 10.565 1.00 1.03 H new ATOM 0 HZ3 LYS A 26 0.689 3.371 12.116 1.00 1.03 H new ATOM 449 N VAL A 27 2.538 -1.101 6.091 1.00 2.24 N ATOM 450 CA VAL A 27 1.903 -2.330 5.569 1.00 52.40 C ATOM 451 C VAL A 27 2.935 -3.217 4.823 1.00 61.30 C ATOM 452 O VAL A 27 2.929 -4.436 4.979 1.00 74.35 O ATOM 453 CB VAL A 27 0.694 -1.973 4.616 1.00 31.04 C ATOM 454 CG1 VAL A 27 0.050 -3.231 3.982 1.00 10.54 C ATOM 455 CG2 VAL A 27 -0.376 -1.139 5.368 1.00 70.24 C ATOM 0 H VAL A 27 2.272 -0.259 5.581 1.00 2.24 H new ATOM 0 HA VAL A 27 1.520 -2.895 6.419 1.00 52.40 H new ATOM 0 HB VAL A 27 1.102 -1.373 3.803 1.00 31.04 H new ATOM 0 HG11 VAL A 27 -0.775 -2.931 3.336 1.00 10.54 H new ATOM 0 HG12 VAL A 27 0.796 -3.764 3.393 1.00 10.54 H new ATOM 0 HG13 VAL A 27 -0.325 -3.884 4.770 1.00 10.54 H new ATOM 0 HG21 VAL A 27 -1.198 -0.906 4.691 1.00 70.24 H new ATOM 0 HG22 VAL A 27 -0.755 -1.712 6.215 1.00 70.24 H new ATOM 0 HG23 VAL A 27 0.072 -0.213 5.728 1.00 70.24 H new ATOM 465 N PHE A 28 3.835 -2.579 4.043 1.00 54.40 N ATOM 466 CA PHE A 28 4.849 -3.285 3.216 1.00 13.32 C ATOM 467 C PHE A 28 5.895 -4.041 4.080 1.00 42.45 C ATOM 468 O PHE A 28 6.287 -5.167 3.752 1.00 14.11 O ATOM 469 CB PHE A 28 5.563 -2.279 2.268 1.00 53.41 C ATOM 470 CG PHE A 28 6.615 -2.910 1.342 1.00 21.05 C ATOM 471 CD1 PHE A 28 6.235 -3.779 0.314 1.00 64.21 C ATOM 472 CD2 PHE A 28 7.979 -2.648 1.503 1.00 41.42 C ATOM 473 CE1 PHE A 28 7.178 -4.363 -0.514 1.00 61.14 C ATOM 474 CE2 PHE A 28 8.922 -3.230 0.672 1.00 33.23 C ATOM 475 CZ PHE A 28 8.523 -4.090 -0.337 1.00 71.44 C ATOM 0 H PHE A 28 3.882 -1.563 3.966 1.00 54.40 H new ATOM 0 HA PHE A 28 4.319 -4.031 2.624 1.00 13.32 H new ATOM 0 HB2 PHE A 28 4.811 -1.780 1.656 1.00 53.41 H new ATOM 0 HB3 PHE A 28 6.044 -1.510 2.872 1.00 53.41 H new ATOM 0 HD1 PHE A 28 5.188 -3.998 0.164 1.00 64.21 H new ATOM 0 HD2 PHE A 28 8.303 -1.981 2.288 1.00 41.42 H new ATOM 0 HE1 PHE A 28 6.863 -5.033 -1.300 1.00 61.14 H new ATOM 0 HE2 PHE A 28 9.971 -3.013 0.811 1.00 33.23 H new ATOM 0 HZ PHE A 28 9.258 -4.546 -0.983 1.00 71.44 H new ATOM 485 N GLN A 29 6.340 -3.412 5.181 1.00 13.14 N ATOM 486 CA GLN A 29 7.397 -3.980 6.055 1.00 5.43 C ATOM 487 C GLN A 29 6.859 -5.122 6.969 1.00 24.03 C ATOM 488 O GLN A 29 7.644 -5.848 7.588 1.00 31.15 O ATOM 489 CB GLN A 29 8.065 -2.854 6.898 1.00 22.10 C ATOM 490 CG GLN A 29 8.620 -1.656 6.079 1.00 0.13 C ATOM 491 CD GLN A 29 9.646 -2.027 4.999 1.00 32.41 C ATOM 492 OE1 GLN A 29 10.398 -2.990 5.129 1.00 74.21 O ATOM 493 NE2 GLN A 29 9.696 -1.252 3.928 1.00 41.03 N ATOM 0 H GLN A 29 5.987 -2.507 5.493 1.00 13.14 H new ATOM 0 HA GLN A 29 8.151 -4.428 5.408 1.00 5.43 H new ATOM 0 HB2 GLN A 29 7.335 -2.477 7.614 1.00 22.10 H new ATOM 0 HB3 GLN A 29 8.882 -3.289 7.474 1.00 22.10 H new ATOM 0 HG2 GLN A 29 7.784 -1.142 5.604 1.00 0.13 H new ATOM 0 HG3 GLN A 29 9.080 -0.947 6.767 1.00 0.13 H new ATOM 0 HE21 GLN A 29 9.061 -0.458 3.843 1.00 41.03 H new ATOM 0 HE22 GLN A 29 10.369 -1.448 3.187 1.00 41.03 H new ATOM 502 N LYS A 30 5.518 -5.266 7.052 1.00 5.53 N ATOM 503 CA LYS A 30 4.857 -6.391 7.769 1.00 24.52 C ATOM 504 C LYS A 30 4.467 -7.513 6.773 1.00 55.34 C ATOM 505 O LYS A 30 4.687 -8.705 7.033 1.00 11.01 O ATOM 506 CB LYS A 30 3.605 -5.882 8.527 1.00 4.41 C ATOM 507 CG LYS A 30 3.903 -4.817 9.606 1.00 42.04 C ATOM 508 CD LYS A 30 2.626 -4.359 10.345 1.00 41.41 C ATOM 509 CE LYS A 30 2.891 -3.232 11.357 1.00 64.20 C ATOM 510 NZ LYS A 30 1.653 -2.849 12.082 1.00 12.24 N ATOM 0 H LYS A 30 4.861 -4.611 6.627 1.00 5.53 H new ATOM 0 HA LYS A 30 5.560 -6.802 8.494 1.00 24.52 H new ATOM 0 HB2 LYS A 30 2.903 -5.464 7.805 1.00 4.41 H new ATOM 0 HB3 LYS A 30 3.110 -6.731 8.998 1.00 4.41 H new ATOM 0 HG2 LYS A 30 4.612 -5.222 10.328 1.00 42.04 H new ATOM 0 HG3 LYS A 30 4.380 -3.955 9.140 1.00 42.04 H new ATOM 0 HD2 LYS A 30 1.892 -4.019 9.614 1.00 41.41 H new ATOM 0 HD3 LYS A 30 2.188 -5.211 10.865 1.00 41.41 H new ATOM 0 HE2 LYS A 30 3.648 -3.554 12.072 1.00 64.20 H new ATOM 0 HE3 LYS A 30 3.293 -2.362 10.838 1.00 64.20 H new ATOM 0 HZ1 LYS A 30 1.867 -2.087 12.756 1.00 12.24 H new ATOM 0 HZ2 LYS A 30 0.940 -2.518 11.401 1.00 12.24 H new ATOM 0 HZ3 LYS A 30 1.283 -3.673 12.597 1.00 12.24 H new ATOM 524 N THR A 31 3.872 -7.105 5.636 1.00 52.44 N ATOM 525 CA THR A 31 3.540 -8.001 4.504 1.00 73.42 C ATOM 526 C THR A 31 3.860 -7.305 3.160 1.00 11.31 C ATOM 527 O THR A 31 3.317 -6.246 2.838 1.00 2.53 O ATOM 528 CB THR A 31 2.044 -8.486 4.513 1.00 5.32 C ATOM 529 OG1 THR A 31 1.782 -9.288 3.345 1.00 4.33 O ATOM 530 CG2 THR A 31 1.030 -7.331 4.576 1.00 62.42 C ATOM 0 H THR A 31 3.604 -6.134 5.473 1.00 52.44 H new ATOM 0 HA THR A 31 4.160 -8.890 4.622 1.00 73.42 H new ATOM 0 HB THR A 31 1.915 -9.075 5.421 1.00 5.32 H new ATOM 0 HG1 THR A 31 0.849 -9.588 3.357 1.00 4.33 H new ATOM 0 HG21 THR A 31 0.018 -7.735 4.579 1.00 62.42 H new ATOM 0 HG22 THR A 31 1.193 -6.753 5.486 1.00 62.42 H new ATOM 0 HG23 THR A 31 1.160 -6.685 3.708 1.00 62.42 H new ATOM 538 N HIS A 32 4.769 -7.907 2.381 1.00 62.21 N ATOM 539 CA HIS A 32 5.214 -7.352 1.084 1.00 14.44 C ATOM 540 C HIS A 32 4.131 -7.511 -0.013 1.00 55.24 C ATOM 541 O HIS A 32 4.171 -6.836 -1.042 1.00 25.32 O ATOM 542 CB HIS A 32 6.548 -8.020 0.672 1.00 34.53 C ATOM 543 CG HIS A 32 7.610 -7.912 1.743 1.00 53.23 C ATOM 544 ND1 HIS A 32 7.861 -8.913 2.657 1.00 43.13 N ATOM 545 CD2 HIS A 32 8.448 -6.895 2.074 1.00 2.33 C ATOM 546 CE1 HIS A 32 8.790 -8.520 3.504 1.00 75.41 C ATOM 547 NE2 HIS A 32 9.166 -7.301 3.171 1.00 44.24 N ATOM 0 H HIS A 32 5.218 -8.789 2.626 1.00 62.21 H new ATOM 0 HA HIS A 32 5.376 -6.280 1.199 1.00 14.44 H new ATOM 0 HB2 HIS A 32 6.369 -9.072 0.448 1.00 34.53 H new ATOM 0 HB3 HIS A 32 6.914 -7.557 -0.244 1.00 34.53 H new ATOM 0 HD2 HIS A 32 8.533 -5.945 1.568 1.00 2.33 H new ATOM 0 HE1 HIS A 32 9.178 -9.098 4.330 1.00 75.41 H new ATOM 0 HE2 HIS A 32 9.876 -6.749 3.651 1.00 44.24 H new ATOM 556 N TYR A 33 3.142 -8.386 0.253 1.00 63.54 N ATOM 557 CA TYR A 33 2.011 -8.670 -0.659 1.00 22.35 C ATOM 558 C TYR A 33 0.643 -8.645 0.109 1.00 43.23 C ATOM 559 O TYR A 33 0.095 -9.695 0.457 1.00 75.41 O ATOM 560 CB TYR A 33 2.257 -10.025 -1.406 1.00 4.31 C ATOM 561 CG TYR A 33 2.870 -11.163 -0.549 1.00 54.34 C ATOM 562 CD1 TYR A 33 2.076 -11.996 0.251 1.00 22.32 C ATOM 563 CD2 TYR A 33 4.252 -11.400 -0.545 1.00 70.52 C ATOM 564 CE1 TYR A 33 2.630 -13.009 1.012 1.00 71.14 C ATOM 565 CE2 TYR A 33 4.809 -12.415 0.215 1.00 72.41 C ATOM 566 CZ TYR A 33 3.994 -13.217 0.991 1.00 24.11 C ATOM 567 OH TYR A 33 4.545 -14.228 1.754 1.00 44.43 O ATOM 0 H TYR A 33 3.103 -8.924 1.119 1.00 63.54 H new ATOM 0 HA TYR A 33 1.952 -7.884 -1.411 1.00 22.35 H new ATOM 0 HB2 TYR A 33 1.307 -10.372 -1.812 1.00 4.31 H new ATOM 0 HB3 TYR A 33 2.917 -9.837 -2.253 1.00 4.31 H new ATOM 0 HD1 TYR A 33 1.007 -11.843 0.274 1.00 22.32 H new ATOM 0 HD2 TYR A 33 4.896 -10.777 -1.148 1.00 70.52 H new ATOM 0 HE1 TYR A 33 1.996 -13.636 1.622 1.00 71.14 H new ATOM 0 HE2 TYR A 33 5.876 -12.579 0.201 1.00 72.41 H new ATOM 0 HH TYR A 33 5.517 -14.242 1.626 1.00 44.43 H new ATOM 577 N PRO A 34 0.083 -7.424 0.420 1.00 60.20 N ATOM 578 CA PRO A 34 -1.232 -7.298 1.119 1.00 33.01 C ATOM 579 C PRO A 34 -2.458 -7.660 0.222 1.00 54.12 C ATOM 580 O PRO A 34 -2.547 -7.225 -0.935 1.00 15.24 O ATOM 581 CB PRO A 34 -1.261 -5.808 1.543 1.00 21.35 C ATOM 582 CG PRO A 34 -0.399 -5.107 0.533 1.00 64.45 C ATOM 583 CD PRO A 34 0.697 -6.090 0.160 1.00 31.01 C ATOM 0 HA PRO A 34 -1.314 -7.997 1.951 1.00 33.01 H new ATOM 0 HB2 PRO A 34 -2.277 -5.414 1.537 1.00 21.35 H new ATOM 0 HB3 PRO A 34 -0.874 -5.676 2.553 1.00 21.35 H new ATOM 0 HG2 PRO A 34 -0.980 -4.820 -0.343 1.00 64.45 H new ATOM 0 HG3 PRO A 34 0.023 -4.192 0.949 1.00 64.45 H new ATOM 0 HD2 PRO A 34 0.993 -5.982 -0.884 1.00 31.01 H new ATOM 0 HD3 PRO A 34 1.593 -5.938 0.762 1.00 31.01 H new ATOM 591 N ASP A 35 -3.401 -8.446 0.790 1.00 52.52 N ATOM 592 CA ASP A 35 -4.631 -8.901 0.089 1.00 4.23 C ATOM 593 C ASP A 35 -5.762 -7.835 0.119 1.00 0.24 C ATOM 594 O ASP A 35 -5.609 -6.776 0.731 1.00 5.21 O ATOM 595 CB ASP A 35 -5.127 -10.226 0.717 1.00 70.43 C ATOM 596 CG ASP A 35 -4.112 -11.368 0.575 1.00 42.13 C ATOM 597 OD1 ASP A 35 -4.125 -12.070 -0.462 1.00 71.02 O ATOM 598 OD2 ASP A 35 -3.290 -11.567 1.495 1.00 31.05 O ATOM 0 H ASP A 35 -3.333 -8.785 1.750 1.00 52.52 H new ATOM 0 HA ASP A 35 -4.373 -9.060 -0.958 1.00 4.23 H new ATOM 0 HB2 ASP A 35 -5.340 -10.065 1.774 1.00 70.43 H new ATOM 0 HB3 ASP A 35 -6.065 -10.518 0.244 1.00 70.43 H new ATOM 603 N VAL A 36 -6.903 -8.166 -0.528 1.00 31.40 N ATOM 604 CA VAL A 36 -8.039 -7.231 -0.772 1.00 75.54 C ATOM 605 C VAL A 36 -8.546 -6.496 0.501 1.00 23.13 C ATOM 606 O VAL A 36 -8.784 -5.292 0.458 1.00 33.43 O ATOM 607 CB VAL A 36 -9.230 -7.979 -1.495 1.00 62.34 C ATOM 608 CG1 VAL A 36 -9.822 -9.122 -0.627 1.00 40.13 C ATOM 609 CG2 VAL A 36 -10.331 -6.990 -1.965 1.00 74.14 C ATOM 0 H VAL A 36 -7.068 -9.100 -0.902 1.00 31.40 H new ATOM 0 HA VAL A 36 -7.645 -6.452 -1.424 1.00 75.54 H new ATOM 0 HB VAL A 36 -8.809 -8.445 -2.386 1.00 62.34 H new ATOM 0 HG11 VAL A 36 -10.636 -9.605 -1.167 1.00 40.13 H new ATOM 0 HG12 VAL A 36 -9.045 -9.855 -0.412 1.00 40.13 H new ATOM 0 HG13 VAL A 36 -10.201 -8.710 0.308 1.00 40.13 H new ATOM 0 HG21 VAL A 36 -11.131 -7.543 -2.457 1.00 74.14 H new ATOM 0 HG22 VAL A 36 -10.734 -6.458 -1.103 1.00 74.14 H new ATOM 0 HG23 VAL A 36 -9.902 -6.274 -2.665 1.00 74.14 H new ATOM 619 N TYR A 37 -8.654 -7.216 1.631 1.00 25.05 N ATOM 620 CA TYR A 37 -9.183 -6.652 2.898 1.00 32.53 C ATOM 621 C TYR A 37 -8.187 -5.641 3.517 1.00 15.00 C ATOM 622 O TYR A 37 -8.587 -4.604 4.065 1.00 23.11 O ATOM 623 CB TYR A 37 -9.505 -7.793 3.891 1.00 70.54 C ATOM 624 CG TYR A 37 -10.296 -7.354 5.132 1.00 50.34 C ATOM 625 CD1 TYR A 37 -11.678 -7.163 5.063 1.00 62.42 C ATOM 626 CD2 TYR A 37 -9.673 -7.143 6.368 1.00 71.20 C ATOM 627 CE1 TYR A 37 -12.408 -6.780 6.172 1.00 51.11 C ATOM 628 CE2 TYR A 37 -10.399 -6.762 7.480 1.00 14.43 C ATOM 629 CZ TYR A 37 -11.768 -6.581 7.378 1.00 12.23 C ATOM 630 OH TYR A 37 -12.501 -6.210 8.487 1.00 13.10 O ATOM 0 H TYR A 37 -8.382 -8.197 1.699 1.00 25.05 H new ATOM 0 HA TYR A 37 -10.104 -6.111 2.679 1.00 32.53 H new ATOM 0 HB2 TYR A 37 -10.072 -8.563 3.368 1.00 70.54 H new ATOM 0 HB3 TYR A 37 -8.570 -8.250 4.215 1.00 70.54 H new ATOM 0 HD1 TYR A 37 -12.187 -7.318 4.123 1.00 62.42 H new ATOM 0 HD2 TYR A 37 -8.605 -7.281 6.454 1.00 71.20 H new ATOM 0 HE1 TYR A 37 -13.476 -6.637 6.095 1.00 51.11 H new ATOM 0 HE2 TYR A 37 -9.901 -6.606 8.425 1.00 14.43 H new ATOM 0 HH TYR A 37 -11.902 -6.111 9.257 1.00 13.10 H new ATOM 640 N ALA A 38 -6.886 -5.963 3.418 1.00 50.25 N ATOM 641 CA ALA A 38 -5.797 -5.045 3.815 1.00 33.51 C ATOM 642 C ALA A 38 -5.769 -3.787 2.913 1.00 13.20 C ATOM 643 O ALA A 38 -5.424 -2.694 3.368 1.00 51.22 O ATOM 644 CB ALA A 38 -4.447 -5.780 3.770 1.00 44.30 C ATOM 0 H ALA A 38 -6.558 -6.861 3.063 1.00 50.25 H new ATOM 0 HA ALA A 38 -5.982 -4.713 4.837 1.00 33.51 H new ATOM 0 HB1 ALA A 38 -3.651 -5.096 4.064 1.00 44.30 H new ATOM 0 HB2 ALA A 38 -4.470 -6.626 4.457 1.00 44.30 H new ATOM 0 HB3 ALA A 38 -4.262 -6.139 2.758 1.00 44.30 H new ATOM 650 N ARG A 39 -6.152 -3.961 1.629 1.00 23.21 N ATOM 651 CA ARG A 39 -6.255 -2.854 0.651 1.00 63.34 C ATOM 652 C ARG A 39 -7.473 -1.956 0.950 1.00 60.12 C ATOM 653 O ARG A 39 -7.437 -0.759 0.673 1.00 1.32 O ATOM 654 CB ARG A 39 -6.361 -3.413 -0.788 1.00 0.45 C ATOM 655 CG ARG A 39 -5.177 -4.285 -1.239 1.00 32.34 C ATOM 656 CD ARG A 39 -3.849 -3.520 -1.285 1.00 4.42 C ATOM 657 NE ARG A 39 -2.767 -4.375 -1.790 1.00 14.30 N ATOM 658 CZ ARG A 39 -2.146 -4.233 -2.941 1.00 51.05 C ATOM 659 NH1 ARG A 39 -2.462 -3.285 -3.780 1.00 1.21 N ATOM 660 NH2 ARG A 39 -1.232 -5.084 -3.267 1.00 22.31 N ATOM 0 H ARG A 39 -6.398 -4.872 1.241 1.00 23.21 H new ATOM 0 HA ARG A 39 -5.351 -2.251 0.738 1.00 63.34 H new ATOM 0 HB2 ARG A 39 -7.275 -4.001 -0.866 1.00 0.45 H new ATOM 0 HB3 ARG A 39 -6.460 -2.576 -1.480 1.00 0.45 H new ATOM 0 HG2 ARG A 39 -5.078 -5.132 -0.560 1.00 32.34 H new ATOM 0 HG3 ARG A 39 -5.389 -4.692 -2.228 1.00 32.34 H new ATOM 0 HD2 ARG A 39 -3.952 -2.643 -1.924 1.00 4.42 H new ATOM 0 HD3 ARG A 39 -3.598 -3.160 -0.287 1.00 4.42 H new ATOM 0 HE ARG A 39 -2.470 -5.148 -1.195 1.00 14.30 H new ATOM 0 HH11 ARG A 39 -3.209 -2.629 -3.551 1.00 1.21 H new ATOM 0 HH12 ARG A 39 -1.962 -3.200 -4.665 1.00 1.21 H new ATOM 0 HH21 ARG A 39 -1.001 -5.851 -2.636 1.00 22.31 H new ATOM 0 HH22 ARG A 39 -0.740 -4.989 -4.156 1.00 22.31 H new ATOM 674 N GLU A 40 -8.556 -2.553 1.498 1.00 11.45 N ATOM 675 CA GLU A 40 -9.752 -1.795 1.927 1.00 63.04 C ATOM 676 C GLU A 40 -9.374 -0.780 3.025 1.00 2.12 C ATOM 677 O GLU A 40 -9.541 0.427 2.848 1.00 53.15 O ATOM 678 CB GLU A 40 -10.883 -2.740 2.435 1.00 75.41 C ATOM 679 CG GLU A 40 -11.422 -3.747 1.394 1.00 1.33 C ATOM 680 CD GLU A 40 -11.887 -3.093 0.079 1.00 2.55 C ATOM 681 OE1 GLU A 40 -12.935 -2.404 0.085 1.00 45.12 O ATOM 682 OE2 GLU A 40 -11.223 -3.271 -0.966 1.00 0.22 O ATOM 0 H GLU A 40 -8.625 -3.559 1.653 1.00 11.45 H new ATOM 0 HA GLU A 40 -10.133 -1.260 1.057 1.00 63.04 H new ATOM 0 HB2 GLU A 40 -10.510 -3.297 3.295 1.00 75.41 H new ATOM 0 HB3 GLU A 40 -11.713 -2.128 2.788 1.00 75.41 H new ATOM 0 HG2 GLU A 40 -10.643 -4.476 1.171 1.00 1.33 H new ATOM 0 HG3 GLU A 40 -12.256 -4.295 1.831 1.00 1.33 H new ATOM 689 N GLN A 41 -8.809 -1.294 4.132 1.00 65.42 N ATOM 690 CA GLN A 41 -8.373 -0.471 5.283 1.00 60.14 C ATOM 691 C GLN A 41 -7.324 0.595 4.870 1.00 21.43 C ATOM 692 O GLN A 41 -7.452 1.767 5.227 1.00 23.44 O ATOM 693 CB GLN A 41 -7.805 -1.389 6.395 1.00 31.33 C ATOM 694 CG GLN A 41 -8.783 -2.473 6.899 1.00 51.33 C ATOM 695 CD GLN A 41 -10.087 -1.891 7.461 1.00 60.43 C ATOM 696 OE1 GLN A 41 -11.082 -1.748 6.759 1.00 20.15 O ATOM 697 NE2 GLN A 41 -10.076 -1.509 8.723 1.00 25.34 N ATOM 0 H GLN A 41 -8.640 -2.292 4.258 1.00 65.42 H new ATOM 0 HA GLN A 41 -9.243 0.065 5.662 1.00 60.14 H new ATOM 0 HB2 GLN A 41 -6.905 -1.877 6.020 1.00 31.33 H new ATOM 0 HB3 GLN A 41 -7.504 -0.770 7.240 1.00 31.33 H new ATOM 0 HG2 GLN A 41 -9.018 -3.151 6.079 1.00 51.33 H new ATOM 0 HG3 GLN A 41 -8.293 -3.065 7.672 1.00 51.33 H new ATOM 0 HE21 GLN A 41 -9.236 -1.638 9.288 1.00 25.34 H new ATOM 0 HE22 GLN A 41 -10.907 -1.084 9.135 1.00 25.34 H new ATOM 706 N LEU A 42 -6.317 0.164 4.091 1.00 31.24 N ATOM 707 CA LEU A 42 -5.226 1.041 3.596 1.00 72.51 C ATOM 708 C LEU A 42 -5.783 2.213 2.744 1.00 10.45 C ATOM 709 O LEU A 42 -5.566 3.377 3.074 1.00 43.15 O ATOM 710 CB LEU A 42 -4.215 0.182 2.782 1.00 12.05 C ATOM 711 CG LEU A 42 -2.942 0.892 2.216 1.00 24.43 C ATOM 712 CD1 LEU A 42 -2.152 1.628 3.318 1.00 73.14 C ATOM 713 CD2 LEU A 42 -2.042 -0.127 1.471 1.00 53.02 C ATOM 0 H LEU A 42 -6.231 -0.804 3.782 1.00 31.24 H new ATOM 0 HA LEU A 42 -4.714 1.488 4.448 1.00 72.51 H new ATOM 0 HB2 LEU A 42 -3.885 -0.639 3.419 1.00 12.05 H new ATOM 0 HB3 LEU A 42 -4.752 -0.261 1.943 1.00 12.05 H new ATOM 0 HG LEU A 42 -3.274 1.649 1.505 1.00 24.43 H new ATOM 0 HD11 LEU A 42 -1.276 2.107 2.880 1.00 73.14 H new ATOM 0 HD12 LEU A 42 -2.788 2.385 3.777 1.00 73.14 H new ATOM 0 HD13 LEU A 42 -1.833 0.913 4.077 1.00 73.14 H new ATOM 0 HD21 LEU A 42 -1.160 0.382 1.083 1.00 53.02 H new ATOM 0 HD22 LEU A 42 -1.733 -0.912 2.161 1.00 53.02 H new ATOM 0 HD23 LEU A 42 -2.599 -0.568 0.645 1.00 53.02 H new ATOM 725 N ALA A 43 -6.541 1.879 1.685 1.00 60.12 N ATOM 726 CA ALA A 43 -7.075 2.872 0.716 1.00 32.41 C ATOM 727 C ALA A 43 -8.098 3.857 1.350 1.00 53.44 C ATOM 728 O ALA A 43 -8.162 5.022 0.952 1.00 44.12 O ATOM 729 CB ALA A 43 -7.696 2.149 -0.491 1.00 51.34 C ATOM 0 H ALA A 43 -6.804 0.917 1.471 1.00 60.12 H new ATOM 0 HA ALA A 43 -6.231 3.478 0.386 1.00 32.41 H new ATOM 0 HB1 ALA A 43 -8.084 2.885 -1.195 1.00 51.34 H new ATOM 0 HB2 ALA A 43 -6.935 1.542 -0.983 1.00 51.34 H new ATOM 0 HB3 ALA A 43 -8.509 1.507 -0.152 1.00 51.34 H new ATOM 735 N MET A 44 -8.894 3.386 2.335 1.00 34.41 N ATOM 736 CA MET A 44 -9.901 4.236 3.029 1.00 71.24 C ATOM 737 C MET A 44 -9.234 5.322 3.920 1.00 12.34 C ATOM 738 O MET A 44 -9.661 6.482 3.912 1.00 63.13 O ATOM 739 CB MET A 44 -10.876 3.360 3.867 1.00 60.00 C ATOM 740 CG MET A 44 -11.839 2.499 3.033 1.00 14.10 C ATOM 741 SD MET A 44 -12.848 1.392 4.054 1.00 54.04 S ATOM 742 CE MET A 44 -13.771 0.484 2.807 1.00 61.45 C ATOM 0 H MET A 44 -8.863 2.423 2.671 1.00 34.41 H new ATOM 0 HA MET A 44 -10.471 4.755 2.259 1.00 71.24 H new ATOM 0 HB2 MET A 44 -10.291 2.706 4.514 1.00 60.00 H new ATOM 0 HB3 MET A 44 -11.461 4.011 4.517 1.00 60.00 H new ATOM 0 HG2 MET A 44 -12.494 3.150 2.454 1.00 14.10 H new ATOM 0 HG3 MET A 44 -11.266 1.907 2.319 1.00 14.10 H new ATOM 0 HE1 MET A 44 -14.432 -0.233 3.294 1.00 61.45 H new ATOM 0 HE2 MET A 44 -14.364 1.180 2.214 1.00 61.45 H new ATOM 0 HE3 MET A 44 -13.077 -0.047 2.156 1.00 61.45 H new ATOM 752 N ARG A 45 -8.185 4.934 4.678 1.00 11.10 N ATOM 753 CA ARG A 45 -7.414 5.879 5.533 1.00 13.21 C ATOM 754 C ARG A 45 -6.630 6.903 4.673 1.00 55.43 C ATOM 755 O ARG A 45 -6.633 8.108 4.948 1.00 34.32 O ATOM 756 CB ARG A 45 -6.412 5.107 6.433 1.00 60.42 C ATOM 757 CG ARG A 45 -7.040 4.052 7.366 1.00 54.32 C ATOM 758 CD ARG A 45 -5.977 3.286 8.171 1.00 31.13 C ATOM 759 NE ARG A 45 -6.532 2.132 8.900 1.00 15.41 N ATOM 760 CZ ARG A 45 -5.825 1.116 9.359 1.00 32.54 C ATOM 761 NH1 ARG A 45 -4.539 1.044 9.178 1.00 13.31 N ATOM 762 NH2 ARG A 45 -6.414 0.165 10.005 1.00 31.22 N ATOM 0 H ARG A 45 -7.848 3.972 4.719 1.00 11.10 H new ATOM 0 HA ARG A 45 -8.132 6.413 6.155 1.00 13.21 H new ATOM 0 HB2 ARG A 45 -5.681 4.613 5.793 1.00 60.42 H new ATOM 0 HB3 ARG A 45 -5.867 5.828 7.042 1.00 60.42 H new ATOM 0 HG2 ARG A 45 -7.731 4.541 8.052 1.00 54.32 H new ATOM 0 HG3 ARG A 45 -7.624 3.347 6.774 1.00 54.32 H new ATOM 0 HD2 ARG A 45 -5.195 2.940 7.495 1.00 31.13 H new ATOM 0 HD3 ARG A 45 -5.506 3.966 8.881 1.00 31.13 H new ATOM 0 HE ARG A 45 -7.539 2.117 9.062 1.00 15.41 H new ATOM 0 HH11 ARG A 45 -4.053 1.784 8.671 1.00 13.31 H new ATOM 0 HH12 ARG A 45 -4.016 0.248 9.543 1.00 13.31 H new ATOM 0 HH21 ARG A 45 -7.422 0.201 10.159 1.00 31.22 H new ATOM 0 HH22 ARG A 45 -5.871 -0.622 10.361 1.00 31.22 H new ATOM 776 N THR A 46 -5.966 6.385 3.624 1.00 23.34 N ATOM 777 CA THR A 46 -5.052 7.172 2.756 1.00 20.14 C ATOM 778 C THR A 46 -5.783 7.915 1.607 1.00 32.05 C ATOM 779 O THR A 46 -5.154 8.695 0.884 1.00 32.22 O ATOM 780 CB THR A 46 -3.950 6.247 2.134 1.00 3.21 C ATOM 781 OG1 THR A 46 -4.563 5.245 1.304 1.00 10.11 O ATOM 782 CG2 THR A 46 -3.088 5.561 3.211 1.00 41.43 C ATOM 0 H THR A 46 -6.044 5.406 3.348 1.00 23.34 H new ATOM 0 HA THR A 46 -4.603 7.924 3.405 1.00 20.14 H new ATOM 0 HB THR A 46 -3.295 6.882 1.537 1.00 3.21 H new ATOM 0 HG1 THR A 46 -4.972 4.557 1.870 1.00 10.11 H new ATOM 0 HG21 THR A 46 -2.339 4.931 2.731 1.00 41.43 H new ATOM 0 HG22 THR A 46 -2.591 6.319 3.816 1.00 41.43 H new ATOM 0 HG23 THR A 46 -3.724 4.947 3.849 1.00 41.43 H new ATOM 790 N ASP A 47 -7.104 7.659 1.446 1.00 4.42 N ATOM 791 CA ASP A 47 -7.948 8.231 0.356 1.00 70.54 C ATOM 792 C ASP A 47 -7.456 7.807 -1.062 1.00 33.42 C ATOM 793 O ASP A 47 -7.685 8.511 -2.056 1.00 63.13 O ATOM 794 CB ASP A 47 -8.062 9.779 0.495 1.00 11.42 C ATOM 795 CG ASP A 47 -8.785 10.203 1.783 1.00 74.33 C ATOM 796 OD1 ASP A 47 -10.031 10.297 1.775 1.00 65.33 O ATOM 797 OD2 ASP A 47 -8.111 10.455 2.806 1.00 50.22 O ATOM 0 H ASP A 47 -7.623 7.044 2.073 1.00 4.42 H new ATOM 0 HA ASP A 47 -8.948 7.812 0.467 1.00 70.54 H new ATOM 0 HB2 ASP A 47 -7.064 10.216 0.482 1.00 11.42 H new ATOM 0 HB3 ASP A 47 -8.597 10.179 -0.366 1.00 11.42 H new ATOM 802 N LEU A 48 -6.827 6.622 -1.145 1.00 70.52 N ATOM 803 CA LEU A 48 -6.311 6.058 -2.411 1.00 3.22 C ATOM 804 C LEU A 48 -7.320 5.086 -3.071 1.00 51.12 C ATOM 805 O LEU A 48 -8.332 4.710 -2.477 1.00 22.32 O ATOM 806 CB LEU A 48 -4.961 5.335 -2.156 1.00 35.34 C ATOM 807 CG LEU A 48 -3.772 6.244 -1.724 1.00 74.12 C ATOM 808 CD1 LEU A 48 -2.509 5.412 -1.397 1.00 30.23 C ATOM 809 CD2 LEU A 48 -3.487 7.304 -2.802 1.00 21.15 C ATOM 0 H LEU A 48 -6.660 6.024 -0.335 1.00 70.52 H new ATOM 0 HA LEU A 48 -6.159 6.887 -3.103 1.00 3.22 H new ATOM 0 HB2 LEU A 48 -5.115 4.581 -1.384 1.00 35.34 H new ATOM 0 HB3 LEU A 48 -4.677 4.806 -3.066 1.00 35.34 H new ATOM 0 HG LEU A 48 -4.057 6.761 -0.807 1.00 74.12 H new ATOM 0 HD11 LEU A 48 -1.700 6.080 -1.100 1.00 30.23 H new ATOM 0 HD12 LEU A 48 -2.729 4.722 -0.582 1.00 30.23 H new ATOM 0 HD13 LEU A 48 -2.207 4.847 -2.279 1.00 30.23 H new ATOM 0 HD21 LEU A 48 -2.654 7.931 -2.485 1.00 21.15 H new ATOM 0 HD22 LEU A 48 -3.233 6.810 -3.740 1.00 21.15 H new ATOM 0 HD23 LEU A 48 -4.372 7.923 -2.946 1.00 21.15 H new ATOM 821 N THR A 49 -7.036 4.727 -4.329 1.00 14.22 N ATOM 822 CA THR A 49 -7.773 3.685 -5.080 1.00 14.20 C ATOM 823 C THR A 49 -6.861 2.453 -5.266 1.00 71.02 C ATOM 824 O THR A 49 -5.644 2.614 -5.400 1.00 75.41 O ATOM 825 CB THR A 49 -8.243 4.230 -6.476 1.00 61.42 C ATOM 826 OG1 THR A 49 -9.089 5.383 -6.286 1.00 33.25 O ATOM 827 CG2 THR A 49 -9.001 3.173 -7.307 1.00 53.52 C ATOM 0 H THR A 49 -6.281 5.153 -4.866 1.00 14.22 H new ATOM 0 HA THR A 49 -8.661 3.401 -4.515 1.00 14.20 H new ATOM 0 HB THR A 49 -7.345 4.498 -7.032 1.00 61.42 H new ATOM 0 HG1 THR A 49 -9.380 5.723 -7.158 1.00 33.25 H new ATOM 0 HG21 THR A 49 -9.301 3.607 -8.261 1.00 53.52 H new ATOM 0 HG22 THR A 49 -8.351 2.316 -7.486 1.00 53.52 H new ATOM 0 HG23 THR A 49 -9.887 2.848 -6.762 1.00 53.52 H new ATOM 835 N GLU A 50 -7.467 1.241 -5.277 1.00 30.24 N ATOM 836 CA GLU A 50 -6.755 -0.063 -5.424 1.00 15.20 C ATOM 837 C GLU A 50 -5.631 -0.043 -6.500 1.00 62.42 C ATOM 838 O GLU A 50 -4.522 -0.513 -6.251 1.00 73.23 O ATOM 839 CB GLU A 50 -7.790 -1.169 -5.770 1.00 1.42 C ATOM 840 CG GLU A 50 -7.214 -2.591 -6.008 1.00 23.43 C ATOM 841 CD GLU A 50 -6.578 -3.246 -4.764 1.00 60.11 C ATOM 842 OE1 GLU A 50 -5.352 -3.070 -4.534 1.00 54.42 O ATOM 843 OE2 GLU A 50 -7.296 -3.963 -4.028 1.00 2.13 O ATOM 0 H GLU A 50 -8.477 1.134 -5.183 1.00 30.24 H new ATOM 0 HA GLU A 50 -6.264 -0.267 -4.472 1.00 15.20 H new ATOM 0 HB2 GLU A 50 -8.517 -1.224 -4.960 1.00 1.42 H new ATOM 0 HB3 GLU A 50 -8.332 -0.864 -6.665 1.00 1.42 H new ATOM 0 HG2 GLU A 50 -8.014 -3.236 -6.372 1.00 23.43 H new ATOM 0 HG3 GLU A 50 -6.464 -2.537 -6.797 1.00 23.43 H new ATOM 850 N ALA A 51 -5.932 0.530 -7.678 1.00 0.15 N ATOM 851 CA ALA A 51 -4.978 0.592 -8.810 1.00 3.31 C ATOM 852 C ALA A 51 -3.744 1.483 -8.503 1.00 72.41 C ATOM 853 O ALA A 51 -2.621 1.140 -8.884 1.00 55.30 O ATOM 854 CB ALA A 51 -5.700 1.077 -10.071 1.00 23.14 C ATOM 0 H ALA A 51 -6.835 0.961 -7.876 1.00 0.15 H new ATOM 0 HA ALA A 51 -4.597 -0.416 -8.975 1.00 3.31 H new ATOM 0 HB1 ALA A 51 -4.994 1.121 -10.900 1.00 23.14 H new ATOM 0 HB2 ALA A 51 -6.506 0.386 -10.317 1.00 23.14 H new ATOM 0 HB3 ALA A 51 -6.114 2.070 -9.894 1.00 23.14 H new ATOM 860 N ARG A 52 -3.961 2.622 -7.813 1.00 54.24 N ATOM 861 CA ARG A 52 -2.869 3.568 -7.447 1.00 25.41 C ATOM 862 C ARG A 52 -1.995 2.990 -6.302 1.00 21.12 C ATOM 863 O ARG A 52 -0.774 3.193 -6.267 1.00 2.42 O ATOM 864 CB ARG A 52 -3.456 4.951 -7.047 1.00 44.45 C ATOM 865 CG ARG A 52 -2.424 6.105 -7.065 1.00 33.30 C ATOM 866 CD ARG A 52 -3.013 7.457 -6.619 1.00 54.41 C ATOM 867 NE ARG A 52 -2.105 8.581 -6.912 1.00 44.44 N ATOM 868 CZ ARG A 52 -1.859 9.611 -6.127 1.00 5.52 C ATOM 869 NH1 ARG A 52 -2.299 9.654 -4.907 1.00 22.32 N ATOM 870 NH2 ARG A 52 -1.147 10.592 -6.577 1.00 11.42 N ATOM 0 H ARG A 52 -4.884 2.916 -7.494 1.00 54.24 H new ATOM 0 HA ARG A 52 -2.231 3.705 -8.320 1.00 25.41 H new ATOM 0 HB2 ARG A 52 -4.272 5.197 -7.726 1.00 44.45 H new ATOM 0 HB3 ARG A 52 -3.884 4.877 -6.047 1.00 44.45 H new ATOM 0 HG2 ARG A 52 -1.590 5.847 -6.413 1.00 33.30 H new ATOM 0 HG3 ARG A 52 -2.021 6.207 -8.073 1.00 33.30 H new ATOM 0 HD2 ARG A 52 -3.966 7.621 -7.122 1.00 54.41 H new ATOM 0 HD3 ARG A 52 -3.219 7.427 -5.549 1.00 54.41 H new ATOM 0 HE ARG A 52 -1.620 8.560 -7.809 1.00 44.44 H new ATOM 0 HH11 ARG A 52 -2.849 8.879 -4.536 1.00 22.32 H new ATOM 0 HH12 ARG A 52 -2.095 10.462 -4.319 1.00 22.32 H new ATOM 0 HH21 ARG A 52 -0.783 10.563 -7.529 1.00 11.42 H new ATOM 0 HH22 ARG A 52 -0.949 11.395 -5.980 1.00 11.42 H new ATOM 884 N VAL A 53 -2.654 2.269 -5.370 1.00 21.13 N ATOM 885 CA VAL A 53 -1.977 1.481 -4.306 1.00 53.42 C ATOM 886 C VAL A 53 -1.070 0.398 -4.946 1.00 3.02 C ATOM 887 O VAL A 53 0.081 0.206 -4.540 1.00 63.54 O ATOM 888 CB VAL A 53 -3.039 0.802 -3.351 1.00 42.15 C ATOM 889 CG1 VAL A 53 -2.377 -0.113 -2.297 1.00 40.54 C ATOM 890 CG2 VAL A 53 -3.936 1.858 -2.661 1.00 40.55 C ATOM 0 H VAL A 53 -3.672 2.214 -5.330 1.00 21.13 H new ATOM 0 HA VAL A 53 -1.363 2.158 -3.712 1.00 53.42 H new ATOM 0 HB VAL A 53 -3.667 0.175 -3.984 1.00 42.15 H new ATOM 0 HG11 VAL A 53 -3.147 -0.556 -1.665 1.00 40.54 H new ATOM 0 HG12 VAL A 53 -1.820 -0.904 -2.800 1.00 40.54 H new ATOM 0 HG13 VAL A 53 -1.696 0.475 -1.681 1.00 40.54 H new ATOM 0 HG21 VAL A 53 -4.654 1.357 -2.012 1.00 40.55 H new ATOM 0 HG22 VAL A 53 -3.316 2.529 -2.066 1.00 40.55 H new ATOM 0 HG23 VAL A 53 -4.470 2.432 -3.418 1.00 40.55 H new ATOM 900 N GLN A 54 -1.616 -0.277 -5.976 1.00 54.23 N ATOM 901 CA GLN A 54 -0.899 -1.304 -6.756 1.00 14.21 C ATOM 902 C GLN A 54 0.408 -0.770 -7.371 1.00 34.45 C ATOM 903 O GLN A 54 1.440 -1.400 -7.194 1.00 73.25 O ATOM 904 CB GLN A 54 -1.828 -1.911 -7.857 1.00 24.12 C ATOM 905 CG GLN A 54 -2.673 -3.103 -7.376 1.00 74.43 C ATOM 906 CD GLN A 54 -1.822 -4.354 -7.122 1.00 51.25 C ATOM 907 OE1 GLN A 54 -1.265 -4.546 -6.047 1.00 31.05 O ATOM 908 NE2 GLN A 54 -1.729 -5.222 -8.107 1.00 34.51 N ATOM 0 H GLN A 54 -2.574 -0.124 -6.292 1.00 54.23 H new ATOM 0 HA GLN A 54 -0.619 -2.095 -6.061 1.00 14.21 H new ATOM 0 HB2 GLN A 54 -2.495 -1.131 -8.225 1.00 24.12 H new ATOM 0 HB3 GLN A 54 -1.215 -2.230 -8.700 1.00 24.12 H new ATOM 0 HG2 GLN A 54 -3.195 -2.829 -6.459 1.00 74.43 H new ATOM 0 HG3 GLN A 54 -3.435 -3.330 -8.121 1.00 74.43 H new ATOM 0 HE21 GLN A 54 -2.201 -5.041 -8.993 1.00 34.51 H new ATOM 0 HE22 GLN A 54 -1.185 -6.076 -7.985 1.00 34.51 H new ATOM 917 N VAL A 55 0.356 0.392 -8.062 1.00 3.54 N ATOM 918 CA VAL A 55 1.547 0.994 -8.736 1.00 74.14 C ATOM 919 C VAL A 55 2.756 1.120 -7.769 1.00 32.03 C ATOM 920 O VAL A 55 3.882 0.737 -8.109 1.00 60.11 O ATOM 921 CB VAL A 55 1.233 2.409 -9.348 1.00 33.13 C ATOM 922 CG1 VAL A 55 2.468 2.998 -10.079 1.00 4.53 C ATOM 923 CG2 VAL A 55 0.019 2.356 -10.298 1.00 70.13 C ATOM 0 H VAL A 55 -0.498 0.939 -8.172 1.00 3.54 H new ATOM 0 HA VAL A 55 1.805 0.311 -9.545 1.00 74.14 H new ATOM 0 HB VAL A 55 0.985 3.069 -8.517 1.00 33.13 H new ATOM 0 HG11 VAL A 55 2.216 3.976 -10.490 1.00 4.53 H new ATOM 0 HG12 VAL A 55 3.293 3.102 -9.374 1.00 4.53 H new ATOM 0 HG13 VAL A 55 2.765 2.330 -10.888 1.00 4.53 H new ATOM 0 HG21 VAL A 55 -0.170 3.350 -10.703 1.00 70.13 H new ATOM 0 HG22 VAL A 55 0.226 1.665 -11.115 1.00 70.13 H new ATOM 0 HG23 VAL A 55 -0.858 2.015 -9.748 1.00 70.13 H new ATOM 933 N TRP A 56 2.480 1.628 -6.556 1.00 2.43 N ATOM 934 CA TRP A 56 3.491 1.774 -5.486 1.00 63.45 C ATOM 935 C TRP A 56 4.116 0.395 -5.125 1.00 70.13 C ATOM 936 O TRP A 56 5.342 0.247 -5.084 1.00 72.30 O ATOM 937 CB TRP A 56 2.831 2.430 -4.245 1.00 4.25 C ATOM 938 CG TRP A 56 3.800 2.871 -3.165 1.00 43.11 C ATOM 939 CD1 TRP A 56 4.462 4.068 -3.090 1.00 53.34 C ATOM 940 CD2 TRP A 56 4.209 2.124 -2.011 1.00 52.20 C ATOM 941 NE1 TRP A 56 5.234 4.112 -1.963 1.00 42.11 N ATOM 942 CE2 TRP A 56 5.102 2.932 -1.287 1.00 71.01 C ATOM 943 CE3 TRP A 56 3.906 0.851 -1.521 1.00 4.22 C ATOM 944 CZ2 TRP A 56 5.687 2.517 -0.104 1.00 54.03 C ATOM 945 CZ3 TRP A 56 4.493 0.435 -0.346 1.00 11.41 C ATOM 946 CH2 TRP A 56 5.376 1.266 0.350 1.00 33.20 C ATOM 0 H TRP A 56 1.551 1.950 -6.286 1.00 2.43 H new ATOM 0 HA TRP A 56 4.299 2.415 -5.838 1.00 63.45 H new ATOM 0 HB2 TRP A 56 2.256 3.296 -4.573 1.00 4.25 H new ATOM 0 HB3 TRP A 56 2.124 1.723 -3.812 1.00 4.25 H new ATOM 0 HD1 TRP A 56 4.385 4.863 -3.817 1.00 53.34 H new ATOM 0 HE1 TRP A 56 5.815 4.899 -1.673 1.00 42.11 H new ATOM 0 HE3 TRP A 56 3.224 0.205 -2.054 1.00 4.22 H new ATOM 0 HZ2 TRP A 56 6.364 3.158 0.441 1.00 54.03 H new ATOM 0 HZ3 TRP A 56 4.268 -0.547 0.043 1.00 11.41 H new ATOM 0 HH2 TRP A 56 5.822 0.911 1.267 1.00 33.20 H new ATOM 957 N PHE A 57 3.242 -0.610 -4.909 1.00 31.11 N ATOM 958 CA PHE A 57 3.654 -2.001 -4.599 1.00 32.24 C ATOM 959 C PHE A 57 4.296 -2.728 -5.816 1.00 45.51 C ATOM 960 O PHE A 57 5.020 -3.702 -5.622 1.00 34.14 O ATOM 961 CB PHE A 57 2.455 -2.820 -4.026 1.00 44.12 C ATOM 962 CG PHE A 57 2.148 -2.526 -2.552 1.00 50.53 C ATOM 963 CD1 PHE A 57 2.934 -3.086 -1.542 1.00 55.32 C ATOM 964 CD2 PHE A 57 1.097 -1.689 -2.173 1.00 71.20 C ATOM 965 CE1 PHE A 57 2.677 -2.818 -0.208 1.00 62.30 C ATOM 966 CE2 PHE A 57 0.841 -1.424 -0.839 1.00 1.23 C ATOM 967 CZ PHE A 57 1.633 -1.986 0.143 1.00 1.02 C ATOM 0 H PHE A 57 2.231 -0.483 -4.944 1.00 31.11 H new ATOM 0 HA PHE A 57 4.429 -1.935 -3.835 1.00 32.24 H new ATOM 0 HB2 PHE A 57 1.566 -2.609 -4.621 1.00 44.12 H new ATOM 0 HB3 PHE A 57 2.668 -3.883 -4.137 1.00 44.12 H new ATOM 0 HD1 PHE A 57 3.754 -3.737 -1.805 1.00 55.32 H new ATOM 0 HD2 PHE A 57 0.474 -1.241 -2.933 1.00 71.20 H new ATOM 0 HE1 PHE A 57 3.295 -3.261 0.559 1.00 62.30 H new ATOM 0 HE2 PHE A 57 0.021 -0.777 -0.566 1.00 1.23 H new ATOM 0 HZ PHE A 57 1.436 -1.775 1.184 1.00 1.02 H new ATOM 977 N GLN A 58 4.039 -2.265 -7.064 1.00 72.23 N ATOM 978 CA GLN A 58 4.667 -2.869 -8.263 1.00 12.33 C ATOM 979 C GLN A 58 6.188 -2.592 -8.258 1.00 23.34 C ATOM 980 O GLN A 58 6.993 -3.513 -8.410 1.00 45.53 O ATOM 981 CB GLN A 58 4.037 -2.362 -9.593 1.00 13.24 C ATOM 982 CG GLN A 58 2.533 -2.659 -9.805 1.00 60.42 C ATOM 983 CD GLN A 58 2.099 -4.077 -9.414 1.00 71.10 C ATOM 984 OE1 GLN A 58 1.588 -4.237 -8.205 1.00 32.40 O flip ATOM 985 NE2 GLN A 58 2.193 -5.009 -10.198 1.00 71.12 N flip ATOM 0 H GLN A 58 3.411 -1.487 -7.264 1.00 72.23 H new ATOM 0 HA GLN A 58 4.484 -3.942 -8.213 1.00 12.33 H new ATOM 0 HB2 GLN A 58 4.182 -1.283 -9.649 1.00 13.24 H new ATOM 0 HB3 GLN A 58 4.591 -2.802 -10.422 1.00 13.24 H new ATOM 0 HG2 GLN A 58 1.950 -1.943 -9.226 1.00 60.42 H new ATOM 0 HG3 GLN A 58 2.289 -2.495 -10.855 1.00 60.42 H new ATOM 0 HE21 GLN A 58 2.591 -4.858 -11.125 1.00 71.12 H new ATOM 0 HE22 GLN A 58 1.873 -5.939 -9.926 1.00 71.12 H new ATOM 994 N ASN A 59 6.559 -1.311 -8.049 1.00 61.43 N ATOM 995 CA ASN A 59 7.980 -0.890 -7.940 1.00 25.44 C ATOM 996 C ASN A 59 8.637 -1.466 -6.663 1.00 54.43 C ATOM 997 O ASN A 59 9.807 -1.853 -6.674 1.00 72.42 O ATOM 998 CB ASN A 59 8.098 0.654 -7.925 1.00 23.51 C ATOM 999 CG ASN A 59 7.520 1.316 -9.175 1.00 11.04 C ATOM 1000 OD1 ASN A 59 8.196 1.456 -10.184 1.00 43.34 O ATOM 1001 ND2 ASN A 59 6.272 1.738 -9.115 1.00 12.43 N ATOM 0 H ASN A 59 5.894 -0.544 -7.951 1.00 61.43 H new ATOM 0 HA ASN A 59 8.502 -1.281 -8.813 1.00 25.44 H new ATOM 0 HB2 ASN A 59 7.584 1.042 -7.046 1.00 23.51 H new ATOM 0 HB3 ASN A 59 9.148 0.930 -7.828 1.00 23.51 H new ATOM 0 HD21 ASN A 59 5.848 2.194 -9.923 1.00 12.43 H new ATOM 0 HD22 ASN A 59 5.730 1.608 -8.260 1.00 12.43 H new ATOM 1008 N ARG A 60 7.850 -1.527 -5.575 1.00 21.33 N ATOM 1009 CA ARG A 60 8.322 -1.975 -4.246 1.00 4.14 C ATOM 1010 C ARG A 60 8.751 -3.466 -4.257 1.00 62.21 C ATOM 1011 O ARG A 60 9.813 -3.817 -3.740 1.00 2.41 O ATOM 1012 CB ARG A 60 7.209 -1.714 -3.168 1.00 3.42 C ATOM 1013 CG ARG A 60 7.652 -0.833 -1.979 1.00 34.50 C ATOM 1014 CD ARG A 60 8.114 0.568 -2.406 1.00 12.32 C ATOM 1015 NE ARG A 60 8.495 1.394 -1.248 1.00 15.11 N ATOM 1016 CZ ARG A 60 8.947 2.626 -1.304 1.00 23.34 C ATOM 1017 NH1 ARG A 60 9.141 3.226 -2.441 1.00 52.13 N ATOM 1018 NH2 ARG A 60 9.207 3.248 -0.202 1.00 2.42 N ATOM 0 H ARG A 60 6.864 -1.267 -5.589 1.00 21.33 H new ATOM 0 HA ARG A 60 9.208 -1.395 -3.988 1.00 4.14 H new ATOM 0 HB2 ARG A 60 6.356 -1.241 -3.654 1.00 3.42 H new ATOM 0 HB3 ARG A 60 6.864 -2.674 -2.782 1.00 3.42 H new ATOM 0 HG2 ARG A 60 6.824 -0.738 -1.277 1.00 34.50 H new ATOM 0 HG3 ARG A 60 8.464 -1.331 -1.448 1.00 34.50 H new ATOM 0 HD2 ARG A 60 8.962 0.480 -3.085 1.00 12.32 H new ATOM 0 HD3 ARG A 60 7.314 1.062 -2.958 1.00 12.32 H new ATOM 0 HE ARG A 60 8.400 0.974 -0.324 1.00 15.11 H new ATOM 0 HH11 ARG A 60 8.941 2.739 -3.315 1.00 52.13 H new ATOM 0 HH12 ARG A 60 9.493 4.183 -2.459 1.00 52.13 H new ATOM 0 HH21 ARG A 60 9.061 2.782 0.693 1.00 2.42 H new ATOM 0 HH22 ARG A 60 9.559 4.205 -0.227 1.00 2.42 H new ATOM 1032 N ARG A 61 7.913 -4.326 -4.864 1.00 73.41 N ATOM 1033 CA ARG A 61 8.173 -5.786 -4.945 1.00 21.14 C ATOM 1034 C ARG A 61 9.150 -6.135 -6.094 1.00 42.11 C ATOM 1035 O ARG A 61 9.807 -7.183 -6.059 1.00 54.14 O ATOM 1036 CB ARG A 61 6.839 -6.550 -5.102 1.00 0.32 C ATOM 1037 CG ARG A 61 5.820 -6.280 -3.970 1.00 10.22 C ATOM 1038 CD ARG A 61 4.462 -6.958 -4.222 1.00 13.33 C ATOM 1039 NE ARG A 61 3.895 -6.609 -5.538 1.00 2.21 N ATOM 1040 CZ ARG A 61 2.755 -7.055 -6.013 1.00 62.01 C ATOM 1041 NH1 ARG A 61 1.949 -7.778 -5.293 1.00 42.11 N ATOM 1042 NH2 ARG A 61 2.431 -6.773 -7.225 1.00 14.53 N ATOM 0 H ARG A 61 7.042 -4.038 -5.310 1.00 73.41 H new ATOM 0 HA ARG A 61 8.652 -6.096 -4.016 1.00 21.14 H new ATOM 0 HB2 ARG A 61 6.387 -6.278 -6.056 1.00 0.32 H new ATOM 0 HB3 ARG A 61 7.047 -7.619 -5.141 1.00 0.32 H new ATOM 0 HG2 ARG A 61 6.230 -6.636 -3.025 1.00 10.22 H new ATOM 0 HG3 ARG A 61 5.672 -5.205 -3.868 1.00 10.22 H new ATOM 0 HD2 ARG A 61 4.581 -8.039 -4.156 1.00 13.33 H new ATOM 0 HD3 ARG A 61 3.762 -6.666 -3.439 1.00 13.33 H new ATOM 0 HE ARG A 61 4.431 -5.971 -6.126 1.00 2.21 H new ATOM 0 HH11 ARG A 61 2.196 -8.013 -4.332 1.00 42.11 H new ATOM 0 HH12 ARG A 61 1.070 -8.110 -5.690 1.00 42.11 H new ATOM 0 HH21 ARG A 61 3.056 -6.211 -7.802 1.00 14.53 H new ATOM 0 HH22 ARG A 61 1.549 -7.112 -7.609 1.00 14.53 H new ATOM 1056 N ALA A 62 9.235 -5.253 -7.111 1.00 15.05 N ATOM 1057 CA ALA A 62 10.248 -5.370 -8.188 1.00 32.44 C ATOM 1058 C ALA A 62 11.672 -5.152 -7.621 1.00 31.22 C ATOM 1059 O ALA A 62 12.607 -5.880 -7.960 1.00 2.33 O ATOM 1060 CB ALA A 62 9.954 -4.365 -9.315 1.00 1.33 C ATOM 0 H ALA A 62 8.615 -4.450 -7.212 1.00 15.05 H new ATOM 0 HA ALA A 62 10.195 -6.377 -8.603 1.00 32.44 H new ATOM 0 HB1 ALA A 62 10.707 -4.465 -10.097 1.00 1.33 H new ATOM 0 HB2 ALA A 62 8.968 -4.566 -9.733 1.00 1.33 H new ATOM 0 HB3 ALA A 62 9.979 -3.352 -8.914 1.00 1.33 H new