USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=8 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 Set 1.1: A 41 GLN : amide:sc=-0.00352 X(o=-0.0035,f=0) USER MOD Set 1.2: A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -150:sc= -1.01 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -102:sc= 0.431 USER MOD Single : A 20 GLN : amide:sc= 0.287 K(o=0.29,f=-4.6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.138 X(o=-0.14,f=-0.011) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -132:sc= 0.22 USER MOD Single : A 32 HIS : no HD1:sc= -0.0725 X(o=-0.072,f=0.0036) 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 46 THR OG1 : rot -74:sc= 0.718 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.529 USER MOD Single : A 54 GLN : amide:sc= -0.705 K(o=-0.7,f=-0.0052) USER MOD Single : A 58 GLN : amide:sc= -1.84 K(o=-1.8,f=-6.1!) USER MOD Single : A 59 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 261 N PHE A 16 2.187 10.747 -3.938 1.00 15.22 N ATOM 262 CA PHE A 16 1.854 10.171 -2.619 1.00 35.34 C ATOM 263 C PHE A 16 2.354 11.107 -1.493 1.00 63.13 C ATOM 264 O PHE A 16 3.558 11.370 -1.395 1.00 32.21 O ATOM 265 CB PHE A 16 2.500 8.771 -2.459 1.00 63.21 C ATOM 266 CG PHE A 16 2.152 7.767 -3.565 1.00 51.32 C ATOM 267 CD1 PHE A 16 0.929 7.101 -3.565 1.00 20.44 C ATOM 268 CD2 PHE A 16 3.055 7.478 -4.594 1.00 54.41 C ATOM 269 CE1 PHE A 16 0.612 6.186 -4.555 1.00 33.15 C ATOM 270 CE2 PHE A 16 2.736 6.565 -5.584 1.00 21.42 C ATOM 271 CZ PHE A 16 1.515 5.916 -5.563 1.00 31.23 C ATOM 0 HA PHE A 16 0.771 10.068 -2.550 1.00 35.34 H new ATOM 0 HB2 PHE A 16 3.583 8.889 -2.424 1.00 63.21 H new ATOM 0 HB3 PHE A 16 2.193 8.353 -1.500 1.00 63.21 H new ATOM 0 HD1 PHE A 16 0.215 7.302 -2.779 1.00 20.44 H new ATOM 0 HD2 PHE A 16 4.014 7.974 -4.616 1.00 54.41 H new ATOM 0 HE1 PHE A 16 -0.344 5.683 -4.538 1.00 33.15 H new ATOM 0 HE2 PHE A 16 3.442 6.359 -6.375 1.00 21.42 H new ATOM 0 HZ PHE A 16 1.269 5.200 -6.333 1.00 31.23 H new ATOM 281 N THR A 17 1.430 11.610 -0.651 1.00 2.12 N ATOM 282 CA THR A 17 1.771 12.537 0.456 1.00 23.32 C ATOM 283 C THR A 17 2.558 11.821 1.579 1.00 45.43 C ATOM 284 O THR A 17 2.618 10.586 1.610 1.00 60.53 O ATOM 285 CB THR A 17 0.499 13.214 1.081 1.00 62.42 C ATOM 286 OG1 THR A 17 -0.221 12.276 1.906 1.00 53.42 O ATOM 287 CG2 THR A 17 -0.446 13.775 -0.001 1.00 40.31 C ATOM 0 H THR A 17 0.436 11.391 -0.714 1.00 2.12 H new ATOM 0 HA THR A 17 2.397 13.311 0.011 1.00 23.32 H new ATOM 0 HB THR A 17 0.849 14.046 1.692 1.00 62.42 H new ATOM 0 HG1 THR A 17 -1.176 12.498 1.897 1.00 53.42 H new ATOM 0 HG21 THR A 17 -1.312 14.234 0.475 1.00 40.31 H new ATOM 0 HG22 THR A 17 0.082 14.523 -0.593 1.00 40.31 H new ATOM 0 HG23 THR A 17 -0.776 12.965 -0.651 1.00 40.31 H new ATOM 295 N SER A 18 3.139 12.614 2.506 1.00 61.35 N ATOM 296 CA SER A 18 3.918 12.087 3.657 1.00 61.23 C ATOM 297 C SER A 18 3.102 11.052 4.472 1.00 3.33 C ATOM 298 O SER A 18 3.605 9.979 4.798 1.00 45.14 O ATOM 299 CB SER A 18 4.348 13.245 4.579 1.00 64.22 C ATOM 300 OG SER A 18 5.105 14.216 3.880 1.00 34.31 O ATOM 0 H SER A 18 3.084 13.632 2.481 1.00 61.35 H new ATOM 0 HA SER A 18 4.800 11.587 3.257 1.00 61.23 H new ATOM 0 HB2 SER A 18 3.464 13.714 5.011 1.00 64.22 H new ATOM 0 HB3 SER A 18 4.937 12.851 5.408 1.00 64.22 H new ATOM 0 HG SER A 18 5.360 14.936 4.494 1.00 34.31 H new ATOM 306 N TYR A 19 1.822 11.386 4.742 1.00 20.15 N ATOM 307 CA TYR A 19 0.881 10.504 5.476 1.00 44.52 C ATOM 308 C TYR A 19 0.605 9.183 4.710 1.00 62.12 C ATOM 309 O TYR A 19 0.639 8.099 5.303 1.00 41.33 O ATOM 310 CB TYR A 19 -0.450 11.259 5.746 1.00 43.02 C ATOM 311 CG TYR A 19 -1.505 10.432 6.506 1.00 64.22 C ATOM 312 CD1 TYR A 19 -1.494 10.352 7.902 1.00 70.44 C ATOM 313 CD2 TYR A 19 -2.491 9.707 5.825 1.00 52.02 C ATOM 314 CE1 TYR A 19 -2.430 9.592 8.583 1.00 32.13 C ATOM 315 CE2 TYR A 19 -3.419 8.946 6.502 1.00 21.12 C ATOM 316 CZ TYR A 19 -3.388 8.890 7.880 1.00 74.32 C ATOM 317 OH TYR A 19 -4.317 8.125 8.554 1.00 32.22 O ATOM 0 H TYR A 19 1.409 12.274 4.458 1.00 20.15 H new ATOM 0 HA TYR A 19 1.347 10.237 6.425 1.00 44.52 H new ATOM 0 HB2 TYR A 19 -0.233 12.162 6.317 1.00 43.02 H new ATOM 0 HB3 TYR A 19 -0.873 11.578 4.793 1.00 43.02 H new ATOM 0 HD1 TYR A 19 -0.743 10.892 8.459 1.00 70.44 H new ATOM 0 HD2 TYR A 19 -2.525 9.745 4.746 1.00 52.02 H new ATOM 0 HE1 TYR A 19 -2.410 9.549 9.662 1.00 32.13 H new ATOM 0 HE2 TYR A 19 -4.169 8.394 5.955 1.00 21.12 H new ATOM 0 HH TYR A 19 -4.060 7.181 8.506 1.00 32.22 H new ATOM 327 N GLN A 20 0.315 9.299 3.397 1.00 14.53 N ATOM 328 CA GLN A 20 -0.006 8.132 2.531 1.00 53.44 C ATOM 329 C GLN A 20 1.170 7.133 2.497 1.00 21.12 C ATOM 330 O GLN A 20 0.970 5.930 2.659 1.00 72.03 O ATOM 331 CB GLN A 20 -0.381 8.605 1.098 1.00 32.35 C ATOM 332 CG GLN A 20 -1.602 9.550 1.055 1.00 0.33 C ATOM 333 CD GLN A 20 -1.967 10.069 -0.341 1.00 1.34 C ATOM 334 OE1 GLN A 20 -1.129 10.181 -1.225 1.00 2.50 O ATOM 335 NE2 GLN A 20 -3.226 10.423 -0.540 1.00 43.51 N ATOM 0 H GLN A 20 0.295 10.193 2.906 1.00 14.53 H new ATOM 0 HA GLN A 20 -0.868 7.616 2.954 1.00 53.44 H new ATOM 0 HB2 GLN A 20 0.476 9.113 0.657 1.00 32.35 H new ATOM 0 HB3 GLN A 20 -0.587 7.732 0.479 1.00 32.35 H new ATOM 0 HG2 GLN A 20 -2.464 9.026 1.469 1.00 0.33 H new ATOM 0 HG3 GLN A 20 -1.406 10.403 1.704 1.00 0.33 H new ATOM 0 HE21 GLN A 20 -3.909 10.321 0.211 1.00 43.51 H new ATOM 0 HE22 GLN A 20 -3.514 10.798 -1.444 1.00 43.51 H new ATOM 344 N LEU A 21 2.397 7.670 2.345 1.00 5.44 N ATOM 345 CA LEU A 21 3.649 6.879 2.387 1.00 33.02 C ATOM 346 C LEU A 21 3.814 6.111 3.723 1.00 35.41 C ATOM 347 O LEU A 21 4.220 4.953 3.709 1.00 4.10 O ATOM 348 CB LEU A 21 4.877 7.797 2.148 1.00 0.51 C ATOM 349 CG LEU A 21 4.994 8.410 0.717 1.00 0.54 C ATOM 350 CD1 LEU A 21 6.181 9.389 0.614 1.00 42.34 C ATOM 351 CD2 LEU A 21 5.101 7.301 -0.348 1.00 73.33 C ATOM 0 H LEU A 21 2.551 8.666 2.189 1.00 5.44 H new ATOM 0 HA LEU A 21 3.587 6.139 1.589 1.00 33.02 H new ATOM 0 HB2 LEU A 21 4.845 8.612 2.871 1.00 0.51 H new ATOM 0 HB3 LEU A 21 5.781 7.224 2.353 1.00 0.51 H new ATOM 0 HG LEU A 21 4.084 8.979 0.528 1.00 0.54 H new ATOM 0 HD11 LEU A 21 6.231 9.796 -0.396 1.00 42.34 H new ATOM 0 HD12 LEU A 21 6.044 10.203 1.326 1.00 42.34 H new ATOM 0 HD13 LEU A 21 7.108 8.862 0.839 1.00 42.34 H new ATOM 0 HD21 LEU A 21 5.181 7.753 -1.337 1.00 73.33 H new ATOM 0 HD22 LEU A 21 5.985 6.694 -0.153 1.00 73.33 H new ATOM 0 HD23 LEU A 21 4.212 6.671 -0.308 1.00 73.33 H new ATOM 363 N GLU A 22 3.497 6.771 4.860 1.00 33.23 N ATOM 364 CA GLU A 22 3.539 6.135 6.208 1.00 10.11 C ATOM 365 C GLU A 22 2.658 4.864 6.265 1.00 45.33 C ATOM 366 O GLU A 22 3.151 3.774 6.555 1.00 13.15 O ATOM 367 CB GLU A 22 3.074 7.144 7.298 1.00 4.13 C ATOM 368 CG GLU A 22 4.003 8.359 7.492 1.00 21.40 C ATOM 369 CD GLU A 22 3.471 9.392 8.499 1.00 43.05 C ATOM 370 OE1 GLU A 22 3.401 9.070 9.704 1.00 51.52 O ATOM 371 OE2 GLU A 22 3.113 10.519 8.096 1.00 13.31 O ATOM 0 H GLU A 22 3.207 7.749 4.876 1.00 33.23 H new ATOM 0 HA GLU A 22 4.571 5.843 6.400 1.00 10.11 H new ATOM 0 HB2 GLU A 22 2.078 7.503 7.039 1.00 4.13 H new ATOM 0 HB3 GLU A 22 2.986 6.616 8.248 1.00 4.13 H new ATOM 0 HG2 GLU A 22 4.979 8.008 7.827 1.00 21.40 H new ATOM 0 HG3 GLU A 22 4.153 8.848 6.529 1.00 21.40 H new ATOM 378 N GLU A 23 1.369 5.029 5.930 1.00 3.05 N ATOM 379 CA GLU A 23 0.345 3.953 6.010 1.00 1.15 C ATOM 380 C GLU A 23 0.681 2.750 5.082 1.00 54.25 C ATOM 381 O GLU A 23 0.587 1.587 5.495 1.00 53.12 O ATOM 382 CB GLU A 23 -1.036 4.541 5.631 1.00 23.54 C ATOM 383 CG GLU A 23 -1.460 5.816 6.403 1.00 10.11 C ATOM 384 CD GLU A 23 -1.885 5.570 7.863 1.00 4.03 C ATOM 385 OE1 GLU A 23 -1.023 5.538 8.766 1.00 20.44 O ATOM 386 OE2 GLU A 23 -3.097 5.423 8.118 1.00 42.44 O ATOM 0 H GLU A 23 0.996 5.916 5.592 1.00 3.05 H new ATOM 0 HA GLU A 23 0.331 3.576 7.033 1.00 1.15 H new ATOM 0 HB2 GLU A 23 -1.033 4.769 4.565 1.00 23.54 H new ATOM 0 HB3 GLU A 23 -1.793 3.773 5.791 1.00 23.54 H new ATOM 0 HG2 GLU A 23 -0.630 6.523 6.394 1.00 10.11 H new ATOM 0 HG3 GLU A 23 -2.287 6.288 5.872 1.00 10.11 H new ATOM 393 N LEU A 24 1.076 3.064 3.829 1.00 15.32 N ATOM 394 CA LEU A 24 1.485 2.059 2.811 1.00 24.15 C ATOM 395 C LEU A 24 2.735 1.253 3.274 1.00 10.25 C ATOM 396 O LEU A 24 2.774 0.024 3.158 1.00 2.32 O ATOM 397 CB LEU A 24 1.777 2.776 1.460 1.00 24.13 C ATOM 398 CG LEU A 24 0.561 3.460 0.747 1.00 53.21 C ATOM 399 CD1 LEU A 24 1.024 4.381 -0.405 1.00 24.15 C ATOM 400 CD2 LEU A 24 -0.460 2.416 0.245 1.00 2.04 C ATOM 0 H LEU A 24 1.122 4.025 3.489 1.00 15.32 H new ATOM 0 HA LEU A 24 0.667 1.351 2.681 1.00 24.15 H new ATOM 0 HB2 LEU A 24 2.539 3.535 1.636 1.00 24.13 H new ATOM 0 HB3 LEU A 24 2.207 2.046 0.774 1.00 24.13 H new ATOM 0 HG LEU A 24 0.061 4.083 1.489 1.00 53.21 H new ATOM 0 HD11 LEU A 24 0.154 4.839 -0.877 1.00 24.15 H new ATOM 0 HD12 LEU A 24 1.674 5.161 -0.008 1.00 24.15 H new ATOM 0 HD13 LEU A 24 1.570 3.794 -1.143 1.00 24.15 H new ATOM 0 HD21 LEU A 24 -1.290 2.925 -0.244 1.00 2.04 H new ATOM 0 HD22 LEU A 24 0.024 1.746 -0.465 1.00 2.04 H new ATOM 0 HD23 LEU A 24 -0.836 1.839 1.090 1.00 2.04 H new ATOM 412 N GLU A 25 3.743 1.977 3.812 1.00 21.41 N ATOM 413 CA GLU A 25 4.998 1.381 4.341 1.00 73.00 C ATOM 414 C GLU A 25 4.743 0.415 5.520 1.00 11.13 C ATOM 415 O GLU A 25 5.352 -0.646 5.573 1.00 3.23 O ATOM 416 CB GLU A 25 6.008 2.500 4.761 1.00 43.14 C ATOM 417 CG GLU A 25 6.898 3.053 3.619 1.00 3.30 C ATOM 418 CD GLU A 25 7.931 2.044 3.062 1.00 52.34 C ATOM 419 OE1 GLU A 25 8.382 1.133 3.802 1.00 43.14 O ATOM 420 OE2 GLU A 25 8.336 2.182 1.890 1.00 21.30 O ATOM 0 H GLU A 25 3.712 2.993 3.893 1.00 21.41 H new ATOM 0 HA GLU A 25 5.433 0.794 3.533 1.00 73.00 H new ATOM 0 HB2 GLU A 25 5.447 3.328 5.195 1.00 43.14 H new ATOM 0 HB3 GLU A 25 6.655 2.107 5.545 1.00 43.14 H new ATOM 0 HG2 GLU A 25 6.256 3.383 2.803 1.00 3.30 H new ATOM 0 HG3 GLU A 25 7.429 3.933 3.983 1.00 3.30 H new ATOM 427 N LYS A 26 3.832 0.794 6.451 1.00 75.23 N ATOM 428 CA LYS A 26 3.458 -0.052 7.632 1.00 54.34 C ATOM 429 C LYS A 26 3.027 -1.474 7.196 1.00 23.54 C ATOM 430 O LYS A 26 3.424 -2.477 7.803 1.00 21.31 O ATOM 431 CB LYS A 26 2.297 0.603 8.432 1.00 73.40 C ATOM 432 CG LYS A 26 2.632 1.975 9.055 1.00 51.14 C ATOM 433 CD LYS A 26 1.383 2.697 9.614 1.00 2.22 C ATOM 434 CE LYS A 26 1.687 4.128 10.093 1.00 71.53 C ATOM 435 NZ LYS A 26 2.635 4.147 11.236 1.00 75.30 N ATOM 0 H LYS A 26 3.335 1.684 6.413 1.00 75.23 H new ATOM 0 HA LYS A 26 4.343 -0.128 8.264 1.00 54.34 H new ATOM 0 HB2 LYS A 26 1.439 0.720 7.770 1.00 73.40 H new ATOM 0 HB3 LYS A 26 1.994 -0.077 9.228 1.00 73.40 H new ATOM 0 HG2 LYS A 26 3.357 1.838 9.857 1.00 51.14 H new ATOM 0 HG3 LYS A 26 3.105 2.606 8.302 1.00 51.14 H new ATOM 0 HD2 LYS A 26 0.614 2.732 8.843 1.00 2.22 H new ATOM 0 HD3 LYS A 26 0.976 2.119 10.444 1.00 2.22 H new ATOM 0 HE2 LYS A 26 2.104 4.705 9.268 1.00 71.53 H new ATOM 0 HE3 LYS A 26 0.758 4.617 10.386 1.00 71.53 H new ATOM 0 HZ1 LYS A 26 2.811 5.130 11.525 1.00 75.30 H new ATOM 0 HZ2 LYS A 26 2.227 3.619 12.034 1.00 75.30 H new ATOM 0 HZ3 LYS A 26 3.532 3.705 10.951 1.00 75.30 H new ATOM 449 N VAL A 27 2.228 -1.521 6.121 1.00 42.51 N ATOM 450 CA VAL A 27 1.732 -2.774 5.534 1.00 12.51 C ATOM 451 C VAL A 27 2.868 -3.532 4.793 1.00 30.54 C ATOM 452 O VAL A 27 2.966 -4.746 4.920 1.00 41.22 O ATOM 453 CB VAL A 27 0.519 -2.492 4.572 1.00 44.22 C ATOM 454 CG1 VAL A 27 -0.062 -3.798 3.973 1.00 13.51 C ATOM 455 CG2 VAL A 27 -0.581 -1.686 5.308 1.00 3.13 C ATOM 0 H VAL A 27 1.906 -0.686 5.631 1.00 42.51 H new ATOM 0 HA VAL A 27 1.382 -3.414 6.344 1.00 12.51 H new ATOM 0 HB VAL A 27 0.892 -1.895 3.740 1.00 44.22 H new ATOM 0 HG11 VAL A 27 -0.897 -3.557 3.315 1.00 13.51 H new ATOM 0 HG12 VAL A 27 0.712 -4.313 3.403 1.00 13.51 H new ATOM 0 HG13 VAL A 27 -0.410 -4.445 4.779 1.00 13.51 H new ATOM 0 HG21 VAL A 27 -1.412 -1.500 4.628 1.00 3.13 H new ATOM 0 HG22 VAL A 27 -0.936 -2.255 6.167 1.00 3.13 H new ATOM 0 HG23 VAL A 27 -0.170 -0.735 5.647 1.00 3.13 H new ATOM 465 N PHE A 28 3.747 -2.789 4.072 1.00 20.12 N ATOM 466 CA PHE A 28 4.881 -3.380 3.294 1.00 14.02 C ATOM 467 C PHE A 28 5.922 -4.073 4.213 1.00 40.02 C ATOM 468 O PHE A 28 6.467 -5.129 3.860 1.00 21.24 O ATOM 469 CB PHE A 28 5.577 -2.291 2.419 1.00 21.01 C ATOM 470 CG PHE A 28 6.645 -2.839 1.453 1.00 32.44 C ATOM 471 CD1 PHE A 28 6.269 -3.541 0.303 1.00 11.43 C ATOM 472 CD2 PHE A 28 8.015 -2.663 1.693 1.00 22.13 C ATOM 473 CE1 PHE A 28 7.220 -4.051 -0.567 1.00 50.11 C ATOM 474 CE2 PHE A 28 8.965 -3.176 0.817 1.00 11.12 C ATOM 475 CZ PHE A 28 8.567 -3.868 -0.312 1.00 63.13 C ATOM 0 H PHE A 28 3.696 -1.772 4.010 1.00 20.12 H new ATOM 0 HA PHE A 28 4.456 -4.144 2.642 1.00 14.02 H new ATOM 0 HB2 PHE A 28 4.817 -1.766 1.841 1.00 21.01 H new ATOM 0 HB3 PHE A 28 6.042 -1.556 3.076 1.00 21.01 H new ATOM 0 HD1 PHE A 28 5.221 -3.688 0.089 1.00 11.43 H new ATOM 0 HD2 PHE A 28 8.337 -2.122 2.570 1.00 22.13 H new ATOM 0 HE1 PHE A 28 6.908 -4.593 -1.447 1.00 50.11 H new ATOM 0 HE2 PHE A 28 10.016 -3.034 1.019 1.00 11.12 H new ATOM 0 HZ PHE A 28 9.306 -4.264 -0.993 1.00 63.13 H new ATOM 485 N GLN A 29 6.187 -3.465 5.387 1.00 30.15 N ATOM 486 CA GLN A 29 7.169 -3.991 6.368 1.00 65.43 C ATOM 487 C GLN A 29 6.684 -5.326 6.994 1.00 54.13 C ATOM 488 O GLN A 29 7.486 -6.224 7.264 1.00 2.03 O ATOM 489 CB GLN A 29 7.447 -2.948 7.488 1.00 74.44 C ATOM 490 CG GLN A 29 7.982 -1.573 7.013 1.00 61.34 C ATOM 491 CD GLN A 29 9.246 -1.648 6.152 1.00 31.22 C ATOM 492 OE1 GLN A 29 10.359 -1.669 6.660 1.00 31.42 O ATOM 493 NE2 GLN A 29 9.083 -1.658 4.842 1.00 42.04 N ATOM 0 H GLN A 29 5.732 -2.602 5.684 1.00 30.15 H new ATOM 0 HA GLN A 29 8.097 -4.183 5.829 1.00 65.43 H new ATOM 0 HB2 GLN A 29 6.523 -2.785 8.044 1.00 74.44 H new ATOM 0 HB3 GLN A 29 8.167 -3.375 8.186 1.00 74.44 H new ATOM 0 HG2 GLN A 29 7.200 -1.069 6.445 1.00 61.34 H new ATOM 0 HG3 GLN A 29 8.189 -0.956 7.887 1.00 61.34 H new ATOM 0 HE21 GLN A 29 8.144 -1.640 4.445 1.00 42.04 H new ATOM 0 HE22 GLN A 29 9.896 -1.684 4.227 1.00 42.04 H new ATOM 502 N LYS A 30 5.360 -5.437 7.216 1.00 4.23 N ATOM 503 CA LYS A 30 4.730 -6.661 7.770 1.00 33.00 C ATOM 504 C LYS A 30 4.584 -7.757 6.682 1.00 1.32 C ATOM 505 O LYS A 30 4.888 -8.934 6.919 1.00 4.42 O ATOM 506 CB LYS A 30 3.338 -6.319 8.368 1.00 21.10 C ATOM 507 CG LYS A 30 3.375 -5.302 9.531 1.00 53.42 C ATOM 508 CD LYS A 30 1.963 -4.948 10.051 1.00 24.02 C ATOM 509 CE LYS A 30 1.991 -3.882 11.160 1.00 25.01 C ATOM 510 NZ LYS A 30 0.624 -3.544 11.630 1.00 0.32 N ATOM 0 H LYS A 30 4.696 -4.688 7.019 1.00 4.23 H new ATOM 0 HA LYS A 30 5.376 -7.048 8.558 1.00 33.00 H new ATOM 0 HB2 LYS A 30 2.703 -5.923 7.575 1.00 21.10 H new ATOM 0 HB3 LYS A 30 2.872 -7.239 8.721 1.00 21.10 H new ATOM 0 HG2 LYS A 30 3.968 -5.711 10.349 1.00 53.42 H new ATOM 0 HG3 LYS A 30 3.875 -4.392 9.199 1.00 53.42 H new ATOM 0 HD2 LYS A 30 1.354 -4.588 9.222 1.00 24.02 H new ATOM 0 HD3 LYS A 30 1.483 -5.850 10.431 1.00 24.02 H new ATOM 0 HE2 LYS A 30 2.585 -4.245 11.999 1.00 25.01 H new ATOM 0 HE3 LYS A 30 2.481 -2.982 10.788 1.00 25.01 H new ATOM 0 HZ1 LYS A 30 0.682 -2.823 12.377 1.00 0.32 H new ATOM 0 HZ2 LYS A 30 0.065 -3.174 10.835 1.00 0.32 H new ATOM 0 HZ3 LYS A 30 0.166 -4.398 12.008 1.00 0.32 H new ATOM 524 N THR A 31 4.122 -7.341 5.489 1.00 3.35 N ATOM 525 CA THR A 31 3.849 -8.238 4.344 1.00 61.02 C ATOM 526 C THR A 31 4.046 -7.494 3.002 1.00 50.43 C ATOM 527 O THR A 31 3.509 -6.409 2.787 1.00 32.50 O ATOM 528 CB THR A 31 2.396 -8.850 4.406 1.00 33.02 C ATOM 529 OG1 THR A 31 2.145 -9.666 3.243 1.00 14.21 O ATOM 530 CG2 THR A 31 1.300 -7.766 4.533 1.00 24.34 C ATOM 0 H THR A 31 3.924 -6.361 5.287 1.00 3.35 H new ATOM 0 HA THR A 31 4.564 -9.058 4.408 1.00 61.02 H new ATOM 0 HB THR A 31 2.351 -9.466 5.304 1.00 33.02 H new ATOM 0 HG1 THR A 31 1.278 -9.424 2.855 1.00 14.21 H new ATOM 0 HG21 THR A 31 0.320 -8.242 4.571 1.00 24.34 H new ATOM 0 HG22 THR A 31 1.460 -7.192 5.445 1.00 24.34 H new ATOM 0 HG23 THR A 31 1.346 -7.099 3.672 1.00 24.34 H new ATOM 538 N HIS A 32 4.830 -8.093 2.095 1.00 53.12 N ATOM 539 CA HIS A 32 5.080 -7.524 0.749 1.00 65.13 C ATOM 540 C HIS A 32 3.877 -7.781 -0.196 1.00 42.45 C ATOM 541 O HIS A 32 3.715 -7.098 -1.208 1.00 2.03 O ATOM 542 CB HIS A 32 6.398 -8.102 0.168 1.00 40.12 C ATOM 543 CG HIS A 32 7.588 -7.905 1.081 1.00 15.14 C ATOM 544 ND1 HIS A 32 8.345 -8.941 1.578 1.00 23.44 N ATOM 545 CD2 HIS A 32 8.134 -6.777 1.597 1.00 72.01 C ATOM 546 CE1 HIS A 32 9.292 -8.465 2.351 1.00 43.30 C ATOM 547 NE2 HIS A 32 9.191 -7.157 2.381 1.00 12.24 N ATOM 0 H HIS A 32 5.308 -8.978 2.264 1.00 53.12 H new ATOM 0 HA HIS A 32 5.191 -6.443 0.838 1.00 65.13 H new ATOM 0 HB2 HIS A 32 6.267 -9.167 -0.023 1.00 40.12 H new ATOM 0 HB3 HIS A 32 6.603 -7.629 -0.792 1.00 40.12 H new ATOM 0 HD2 HIS A 32 7.798 -5.766 1.422 1.00 72.01 H new ATOM 0 HE1 HIS A 32 10.032 -9.052 2.875 1.00 43.30 H new ATOM 0 HE2 HIS A 32 9.800 -6.527 2.903 1.00 12.24 H new ATOM 556 N TYR A 33 3.035 -8.768 0.170 1.00 74.52 N ATOM 557 CA TYR A 33 1.808 -9.145 -0.566 1.00 71.01 C ATOM 558 C TYR A 33 0.568 -8.980 0.357 1.00 4.05 C ATOM 559 O TYR A 33 0.203 -9.922 1.079 1.00 72.41 O ATOM 560 CB TYR A 33 1.916 -10.613 -1.071 1.00 13.31 C ATOM 561 CG TYR A 33 3.098 -10.865 -2.019 1.00 75.42 C ATOM 562 CD1 TYR A 33 4.361 -11.208 -1.525 1.00 70.20 C ATOM 563 CD2 TYR A 33 2.953 -10.740 -3.401 1.00 20.53 C ATOM 564 CE1 TYR A 33 5.429 -11.414 -2.374 1.00 22.41 C ATOM 565 CE2 TYR A 33 4.021 -10.951 -4.254 1.00 10.34 C ATOM 566 CZ TYR A 33 5.255 -11.285 -3.737 1.00 35.21 C ATOM 567 OH TYR A 33 6.316 -11.489 -4.588 1.00 64.34 O ATOM 0 H TYR A 33 3.190 -9.338 1.002 1.00 74.52 H new ATOM 0 HA TYR A 33 1.694 -8.489 -1.429 1.00 71.01 H new ATOM 0 HB2 TYR A 33 2.007 -11.276 -0.211 1.00 13.31 H new ATOM 0 HB3 TYR A 33 0.991 -10.879 -1.582 1.00 13.31 H new ATOM 0 HD1 TYR A 33 4.503 -11.314 -0.460 1.00 70.20 H new ATOM 0 HD2 TYR A 33 1.990 -10.474 -3.812 1.00 20.53 H new ATOM 0 HE1 TYR A 33 6.397 -11.675 -1.973 1.00 22.41 H new ATOM 0 HE2 TYR A 33 3.889 -10.854 -5.322 1.00 10.34 H new ATOM 0 HH TYR A 33 6.022 -11.360 -5.514 1.00 64.34 H new ATOM 577 N PRO A 34 -0.066 -7.763 0.397 1.00 62.34 N ATOM 578 CA PRO A 34 -1.266 -7.510 1.244 1.00 74.34 C ATOM 579 C PRO A 34 -2.547 -8.241 0.740 1.00 42.52 C ATOM 580 O PRO A 34 -2.706 -8.470 -0.465 1.00 64.40 O ATOM 581 CB PRO A 34 -1.442 -5.957 1.179 1.00 14.34 C ATOM 582 CG PRO A 34 -0.181 -5.434 0.548 1.00 64.13 C ATOM 583 CD PRO A 34 0.326 -6.541 -0.346 1.00 75.14 C ATOM 0 HA PRO A 34 -1.126 -7.893 2.255 1.00 74.34 H new ATOM 0 HB2 PRO A 34 -2.317 -5.686 0.589 1.00 14.34 H new ATOM 0 HB3 PRO A 34 -1.586 -5.537 2.174 1.00 14.34 H new ATOM 0 HG2 PRO A 34 -0.378 -4.528 -0.026 1.00 64.13 H new ATOM 0 HG3 PRO A 34 0.557 -5.176 1.307 1.00 64.13 H new ATOM 0 HD2 PRO A 34 -0.131 -6.504 -1.335 1.00 75.14 H new ATOM 0 HD3 PRO A 34 1.405 -6.483 -0.491 1.00 75.14 H new ATOM 591 N ASP A 35 -3.450 -8.595 1.680 1.00 31.04 N ATOM 592 CA ASP A 35 -4.786 -9.164 1.360 1.00 61.43 C ATOM 593 C ASP A 35 -5.686 -8.123 0.646 1.00 71.34 C ATOM 594 O ASP A 35 -5.410 -6.918 0.702 1.00 0.22 O ATOM 595 CB ASP A 35 -5.490 -9.636 2.657 1.00 31.25 C ATOM 596 CG ASP A 35 -4.751 -10.780 3.361 1.00 62.12 C ATOM 597 OD1 ASP A 35 -3.862 -10.504 4.195 1.00 22.51 O ATOM 598 OD2 ASP A 35 -5.053 -11.960 3.086 1.00 4.31 O ATOM 0 H ASP A 35 -3.278 -8.496 2.681 1.00 31.04 H new ATOM 0 HA ASP A 35 -4.632 -10.011 0.691 1.00 61.43 H new ATOM 0 HB2 ASP A 35 -5.579 -8.793 3.342 1.00 31.25 H new ATOM 0 HB3 ASP A 35 -6.503 -9.959 2.416 1.00 31.25 H new ATOM 603 N VAL A 36 -6.774 -8.592 -0.010 1.00 32.43 N ATOM 604 CA VAL A 36 -7.784 -7.678 -0.599 1.00 63.44 C ATOM 605 C VAL A 36 -8.405 -6.774 0.494 1.00 51.03 C ATOM 606 O VAL A 36 -8.403 -5.553 0.365 1.00 61.41 O ATOM 607 CB VAL A 36 -8.917 -8.443 -1.400 1.00 63.42 C ATOM 608 CG1 VAL A 36 -9.672 -9.480 -0.528 1.00 65.42 C ATOM 609 CG2 VAL A 36 -9.911 -7.452 -2.065 1.00 41.21 C ATOM 0 H VAL A 36 -6.974 -9.583 -0.144 1.00 32.43 H new ATOM 0 HA VAL A 36 -7.257 -7.055 -1.322 1.00 63.44 H new ATOM 0 HB VAL A 36 -8.410 -9.000 -2.188 1.00 63.42 H new ATOM 0 HG11 VAL A 36 -10.436 -9.973 -1.129 1.00 65.42 H new ATOM 0 HG12 VAL A 36 -8.968 -10.224 -0.155 1.00 65.42 H new ATOM 0 HG13 VAL A 36 -10.144 -8.973 0.314 1.00 65.42 H new ATOM 0 HG21 VAL A 36 -10.675 -8.011 -2.606 1.00 41.21 H new ATOM 0 HG22 VAL A 36 -10.384 -6.841 -1.297 1.00 41.21 H new ATOM 0 HG23 VAL A 36 -9.372 -6.808 -2.760 1.00 41.21 H new ATOM 619 N TYR A 37 -8.833 -7.406 1.608 1.00 34.45 N ATOM 620 CA TYR A 37 -9.479 -6.733 2.758 1.00 14.03 C ATOM 621 C TYR A 37 -8.517 -5.732 3.444 1.00 64.10 C ATOM 622 O TYR A 37 -8.949 -4.702 3.986 1.00 52.33 O ATOM 623 CB TYR A 37 -9.972 -7.814 3.758 1.00 34.13 C ATOM 624 CG TYR A 37 -10.789 -7.279 4.941 1.00 10.44 C ATOM 625 CD1 TYR A 37 -12.078 -6.783 4.748 1.00 62.21 C ATOM 626 CD2 TYR A 37 -10.277 -7.274 6.244 1.00 53.12 C ATOM 627 CE1 TYR A 37 -12.826 -6.298 5.808 1.00 60.22 C ATOM 628 CE2 TYR A 37 -11.021 -6.792 7.306 1.00 53.21 C ATOM 629 CZ TYR A 37 -12.293 -6.305 7.086 1.00 11.40 C ATOM 630 OH TYR A 37 -13.037 -5.831 8.149 1.00 15.42 O ATOM 0 H TYR A 37 -8.738 -8.413 1.737 1.00 34.45 H new ATOM 0 HA TYR A 37 -10.330 -6.153 2.401 1.00 14.03 H new ATOM 0 HB2 TYR A 37 -10.578 -8.539 3.216 1.00 34.13 H new ATOM 0 HB3 TYR A 37 -9.106 -8.350 4.147 1.00 34.13 H new ATOM 0 HD1 TYR A 37 -12.501 -6.777 3.754 1.00 62.21 H new ATOM 0 HD2 TYR A 37 -9.282 -7.654 6.424 1.00 53.12 H new ATOM 0 HE1 TYR A 37 -13.822 -5.916 5.638 1.00 60.22 H new ATOM 0 HE2 TYR A 37 -10.608 -6.797 8.304 1.00 53.21 H new ATOM 0 HH TYR A 37 -12.515 -5.909 8.974 1.00 15.42 H new ATOM 640 N ALA A 38 -7.210 -6.055 3.412 1.00 11.13 N ATOM 641 CA ALA A 38 -6.143 -5.151 3.891 1.00 61.11 C ATOM 642 C ALA A 38 -6.039 -3.884 3.005 1.00 25.41 C ATOM 643 O ALA A 38 -6.026 -2.767 3.522 1.00 33.34 O ATOM 644 CB ALA A 38 -4.797 -5.891 3.944 1.00 10.30 C ATOM 0 H ALA A 38 -6.864 -6.946 3.055 1.00 11.13 H new ATOM 0 HA ALA A 38 -6.402 -4.829 4.900 1.00 61.11 H new ATOM 0 HB1 ALA A 38 -4.022 -5.212 4.299 1.00 10.30 H new ATOM 0 HB2 ALA A 38 -4.875 -6.739 4.624 1.00 10.30 H new ATOM 0 HB3 ALA A 38 -4.538 -6.248 2.947 1.00 10.30 H new ATOM 650 N ARG A 39 -6.004 -4.079 1.667 1.00 65.02 N ATOM 651 CA ARG A 39 -5.887 -2.964 0.685 1.00 10.52 C ATOM 652 C ARG A 39 -7.190 -2.131 0.581 1.00 3.34 C ATOM 653 O ARG A 39 -7.141 -0.979 0.147 1.00 1.44 O ATOM 654 CB ARG A 39 -5.499 -3.497 -0.722 1.00 65.41 C ATOM 655 CG ARG A 39 -4.161 -4.269 -0.783 1.00 63.50 C ATOM 656 CD ARG A 39 -3.775 -4.696 -2.219 1.00 21.10 C ATOM 657 NE ARG A 39 -4.865 -5.420 -2.908 1.00 30.45 N ATOM 658 CZ ARG A 39 -4.832 -5.856 -4.155 1.00 73.12 C ATOM 659 NH1 ARG A 39 -3.754 -5.774 -4.877 1.00 63.15 N ATOM 660 NH2 ARG A 39 -5.897 -6.381 -4.659 1.00 40.24 N ATOM 0 H ARG A 39 -6.055 -5.002 1.236 1.00 65.02 H new ATOM 0 HA ARG A 39 -5.097 -2.311 1.055 1.00 10.52 H new ATOM 0 HB2 ARG A 39 -6.295 -4.151 -1.078 1.00 65.41 H new ATOM 0 HB3 ARG A 39 -5.446 -2.654 -1.411 1.00 65.41 H new ATOM 0 HG2 ARG A 39 -3.369 -3.645 -0.370 1.00 63.50 H new ATOM 0 HG3 ARG A 39 -4.230 -5.155 -0.152 1.00 63.50 H new ATOM 0 HD2 ARG A 39 -3.508 -3.812 -2.798 1.00 21.10 H new ATOM 0 HD3 ARG A 39 -2.890 -5.331 -2.180 1.00 21.10 H new ATOM 0 HE ARG A 39 -5.716 -5.598 -2.375 1.00 30.45 H new ATOM 0 HH11 ARG A 39 -2.906 -5.365 -4.483 1.00 63.15 H new ATOM 0 HH12 ARG A 39 -3.756 -6.118 -5.837 1.00 63.15 H new ATOM 0 HH21 ARG A 39 -6.745 -6.454 -4.097 1.00 40.24 H new ATOM 0 HH22 ARG A 39 -5.891 -6.723 -5.620 1.00 40.24 H new ATOM 674 N GLU A 40 -8.349 -2.724 0.950 1.00 10.55 N ATOM 675 CA GLU A 40 -9.644 -1.993 0.985 1.00 5.33 C ATOM 676 C GLU A 40 -9.612 -0.881 2.051 1.00 14.35 C ATOM 677 O GLU A 40 -9.816 0.301 1.751 1.00 64.21 O ATOM 678 CB GLU A 40 -10.836 -2.958 1.261 1.00 73.13 C ATOM 679 CG GLU A 40 -11.110 -4.005 0.158 1.00 0.24 C ATOM 680 CD GLU A 40 -11.292 -3.401 -1.250 1.00 21.13 C ATOM 681 OE1 GLU A 40 -12.353 -2.796 -1.515 1.00 3.01 O ATOM 682 OE2 GLU A 40 -10.376 -3.525 -2.095 1.00 61.54 O ATOM 0 H GLU A 40 -8.417 -3.703 1.227 1.00 10.55 H new ATOM 0 HA GLU A 40 -9.791 -1.542 0.004 1.00 5.33 H new ATOM 0 HB2 GLU A 40 -10.647 -3.483 2.198 1.00 73.13 H new ATOM 0 HB3 GLU A 40 -11.738 -2.363 1.405 1.00 73.13 H new ATOM 0 HG2 GLU A 40 -10.284 -4.716 0.133 1.00 0.24 H new ATOM 0 HG3 GLU A 40 -12.007 -4.567 0.420 1.00 0.24 H new ATOM 689 N GLN A 41 -9.318 -1.291 3.297 1.00 54.52 N ATOM 690 CA GLN A 41 -9.230 -0.381 4.457 1.00 55.11 C ATOM 691 C GLN A 41 -8.016 0.576 4.337 1.00 13.41 C ATOM 692 O GLN A 41 -8.089 1.732 4.751 1.00 62.12 O ATOM 693 CB GLN A 41 -9.148 -1.217 5.758 1.00 31.23 C ATOM 694 CG GLN A 41 -10.346 -2.169 5.995 1.00 24.11 C ATOM 695 CD GLN A 41 -11.682 -1.439 6.199 1.00 24.21 C ATOM 696 OE1 GLN A 41 -12.035 -1.075 7.313 1.00 62.52 O ATOM 697 NE2 GLN A 41 -12.431 -1.227 5.133 1.00 21.32 N ATOM 0 H GLN A 41 -9.134 -2.267 3.531 1.00 54.52 H new ATOM 0 HA GLN A 41 -10.125 0.240 4.483 1.00 55.11 H new ATOM 0 HB2 GLN A 41 -8.232 -1.807 5.737 1.00 31.23 H new ATOM 0 HB3 GLN A 41 -9.069 -0.537 6.606 1.00 31.23 H new ATOM 0 HG2 GLN A 41 -10.437 -2.844 5.144 1.00 24.11 H new ATOM 0 HG3 GLN A 41 -10.141 -2.786 6.870 1.00 24.11 H new ATOM 0 HE21 GLN A 41 -12.113 -1.541 4.216 1.00 21.32 H new ATOM 0 HE22 GLN A 41 -13.327 -0.750 5.226 1.00 21.32 H new ATOM 706 N LEU A 42 -6.911 0.076 3.748 1.00 74.24 N ATOM 707 CA LEU A 42 -5.681 0.873 3.505 1.00 11.12 C ATOM 708 C LEU A 42 -5.942 2.012 2.495 1.00 25.34 C ATOM 709 O LEU A 42 -5.473 3.134 2.687 1.00 2.12 O ATOM 710 CB LEU A 42 -4.539 -0.049 2.996 1.00 45.32 C ATOM 711 CG LEU A 42 -3.164 0.624 2.680 1.00 14.24 C ATOM 712 CD1 LEU A 42 -2.579 1.340 3.916 1.00 32.45 C ATOM 713 CD2 LEU A 42 -2.169 -0.412 2.105 1.00 0.35 C ATOM 0 H LEU A 42 -6.841 -0.889 3.426 1.00 74.24 H new ATOM 0 HA LEU A 42 -5.379 1.326 4.449 1.00 11.12 H new ATOM 0 HB2 LEU A 42 -4.372 -0.824 3.744 1.00 45.32 H new ATOM 0 HB3 LEU A 42 -4.886 -0.549 2.092 1.00 45.32 H new ATOM 0 HG LEU A 42 -3.335 1.388 1.922 1.00 14.24 H new ATOM 0 HD11 LEU A 42 -1.623 1.795 3.655 1.00 32.45 H new ATOM 0 HD12 LEU A 42 -3.270 2.114 4.249 1.00 32.45 H new ATOM 0 HD13 LEU A 42 -2.430 0.617 4.718 1.00 32.45 H new ATOM 0 HD21 LEU A 42 -1.218 0.076 1.892 1.00 0.35 H new ATOM 0 HD22 LEU A 42 -2.013 -1.209 2.832 1.00 0.35 H new ATOM 0 HD23 LEU A 42 -2.574 -0.834 1.186 1.00 0.35 H new ATOM 725 N ALA A 43 -6.702 1.704 1.426 1.00 24.14 N ATOM 726 CA ALA A 43 -7.102 2.700 0.399 1.00 3.23 C ATOM 727 C ALA A 43 -7.969 3.834 1.008 1.00 22.10 C ATOM 728 O ALA A 43 -7.858 4.995 0.610 1.00 63.22 O ATOM 729 CB ALA A 43 -7.853 2.000 -0.746 1.00 23.01 C ATOM 0 H ALA A 43 -7.057 0.765 1.246 1.00 24.14 H new ATOM 0 HA ALA A 43 -6.196 3.160 0.004 1.00 3.23 H new ATOM 0 HB1 ALA A 43 -8.143 2.737 -1.495 1.00 23.01 H new ATOM 0 HB2 ALA A 43 -7.204 1.253 -1.204 1.00 23.01 H new ATOM 0 HB3 ALA A 43 -8.745 1.513 -0.352 1.00 23.01 H new ATOM 735 N MET A 44 -8.830 3.464 1.980 1.00 65.52 N ATOM 736 CA MET A 44 -9.661 4.429 2.748 1.00 42.24 C ATOM 737 C MET A 44 -8.783 5.348 3.635 1.00 32.01 C ATOM 738 O MET A 44 -8.934 6.573 3.611 1.00 64.40 O ATOM 739 CB MET A 44 -10.685 3.673 3.637 1.00 45.03 C ATOM 740 CG MET A 44 -11.665 2.778 2.874 1.00 31.30 C ATOM 741 SD MET A 44 -12.779 1.889 3.988 1.00 32.25 S ATOM 742 CE MET A 44 -13.730 0.898 2.838 1.00 12.24 C ATOM 0 H MET A 44 -8.972 2.493 2.257 1.00 65.52 H new ATOM 0 HA MET A 44 -10.194 5.050 2.029 1.00 42.24 H new ATOM 0 HB2 MET A 44 -10.139 3.060 4.354 1.00 45.03 H new ATOM 0 HB3 MET A 44 -11.255 4.404 4.211 1.00 45.03 H new ATOM 0 HG2 MET A 44 -12.251 3.387 2.185 1.00 31.30 H new ATOM 0 HG3 MET A 44 -11.107 2.061 2.271 1.00 31.30 H new ATOM 0 HE1 MET A 44 -14.456 0.299 3.388 1.00 12.24 H new ATOM 0 HE2 MET A 44 -14.253 1.552 2.140 1.00 12.24 H new ATOM 0 HE3 MET A 44 -13.060 0.239 2.285 1.00 12.24 H new ATOM 752 N ARG A 45 -7.857 4.728 4.404 1.00 70.21 N ATOM 753 CA ARG A 45 -6.939 5.442 5.335 1.00 3.02 C ATOM 754 C ARG A 45 -6.031 6.451 4.586 1.00 74.53 C ATOM 755 O ARG A 45 -5.886 7.599 5.007 1.00 2.11 O ATOM 756 CB ARG A 45 -6.074 4.415 6.131 1.00 1.24 C ATOM 757 CG ARG A 45 -6.874 3.540 7.128 1.00 1.03 C ATOM 758 CD ARG A 45 -6.007 2.481 7.845 1.00 2.44 C ATOM 759 NE ARG A 45 -4.861 3.086 8.552 1.00 11.04 N ATOM 760 CZ ARG A 45 -4.166 2.532 9.528 1.00 10.02 C ATOM 761 NH1 ARG A 45 -4.511 1.397 10.056 1.00 13.53 N ATOM 762 NH2 ARG A 45 -3.130 3.148 9.984 1.00 2.34 N ATOM 0 H ARG A 45 -7.722 3.717 4.399 1.00 70.21 H new ATOM 0 HA ARG A 45 -7.551 6.011 6.035 1.00 3.02 H new ATOM 0 HB2 ARG A 45 -5.563 3.763 5.423 1.00 1.24 H new ATOM 0 HB3 ARG A 45 -5.303 4.956 6.679 1.00 1.24 H new ATOM 0 HG2 ARG A 45 -7.339 4.184 7.874 1.00 1.03 H new ATOM 0 HG3 ARG A 45 -7.680 3.038 6.594 1.00 1.03 H new ATOM 0 HD2 ARG A 45 -6.622 1.931 8.557 1.00 2.44 H new ATOM 0 HD3 ARG A 45 -5.642 1.758 7.115 1.00 2.44 H new ATOM 0 HE ARG A 45 -4.579 4.021 8.258 1.00 11.04 H new ATOM 0 HH11 ARG A 45 -5.340 0.908 9.718 1.00 13.53 H new ATOM 0 HH12 ARG A 45 -3.953 0.994 10.809 1.00 13.53 H new ATOM 0 HH21 ARG A 45 -2.859 4.049 9.591 1.00 2.34 H new ATOM 0 HH22 ARG A 45 -2.582 2.734 10.738 1.00 2.34 H new ATOM 776 N THR A 46 -5.452 6.010 3.459 1.00 34.32 N ATOM 777 CA THR A 46 -4.564 6.850 2.616 1.00 44.14 C ATOM 778 C THR A 46 -5.355 7.820 1.712 1.00 53.33 C ATOM 779 O THR A 46 -4.780 8.789 1.210 1.00 73.24 O ATOM 780 CB THR A 46 -3.647 5.967 1.709 1.00 5.32 C ATOM 781 OG1 THR A 46 -4.450 5.132 0.851 1.00 13.41 O ATOM 782 CG2 THR A 46 -2.699 5.090 2.537 1.00 35.43 C ATOM 0 H THR A 46 -5.581 5.064 3.100 1.00 34.32 H new ATOM 0 HA THR A 46 -3.957 7.432 3.309 1.00 44.14 H new ATOM 0 HB THR A 46 -3.041 6.642 1.104 1.00 5.32 H new ATOM 0 HG1 THR A 46 -4.837 4.400 1.376 1.00 13.41 H new ATOM 0 HG21 THR A 46 -2.079 4.492 1.869 1.00 35.43 H new ATOM 0 HG22 THR A 46 -2.061 5.724 3.153 1.00 35.43 H new ATOM 0 HG23 THR A 46 -3.282 4.430 3.179 1.00 35.43 H new ATOM 790 N ASP A 47 -6.664 7.530 1.501 1.00 21.30 N ATOM 791 CA ASP A 47 -7.559 8.284 0.580 1.00 1.31 C ATOM 792 C ASP A 47 -7.146 8.064 -0.916 1.00 20.22 C ATOM 793 O ASP A 47 -7.524 8.821 -1.817 1.00 2.25 O ATOM 794 CB ASP A 47 -7.622 9.791 1.001 1.00 45.52 C ATOM 795 CG ASP A 47 -8.712 10.613 0.294 1.00 43.24 C ATOM 796 OD1 ASP A 47 -9.905 10.266 0.424 1.00 4.21 O ATOM 797 OD2 ASP A 47 -8.385 11.624 -0.371 1.00 21.23 O ATOM 0 H ASP A 47 -7.135 6.757 1.970 1.00 21.30 H new ATOM 0 HA ASP A 47 -8.574 7.895 0.663 1.00 1.31 H new ATOM 0 HB2 ASP A 47 -7.786 9.846 2.077 1.00 45.52 H new ATOM 0 HB3 ASP A 47 -6.654 10.250 0.802 1.00 45.52 H new ATOM 802 N LEU A 48 -6.394 6.970 -1.161 1.00 15.52 N ATOM 803 CA LEU A 48 -5.959 6.541 -2.512 1.00 25.02 C ATOM 804 C LEU A 48 -6.916 5.483 -3.097 1.00 41.33 C ATOM 805 O LEU A 48 -7.692 4.861 -2.374 1.00 64.25 O ATOM 806 CB LEU A 48 -4.521 5.955 -2.439 1.00 25.12 C ATOM 807 CG LEU A 48 -3.390 6.961 -2.061 1.00 0.22 C ATOM 808 CD1 LEU A 48 -2.063 6.224 -1.788 1.00 21.50 C ATOM 809 CD2 LEU A 48 -3.217 8.043 -3.159 1.00 33.23 C ATOM 0 H LEU A 48 -6.067 6.351 -0.419 1.00 15.52 H new ATOM 0 HA LEU A 48 -5.971 7.414 -3.165 1.00 25.02 H new ATOM 0 HB2 LEU A 48 -4.517 5.144 -1.710 1.00 25.12 H new ATOM 0 HB3 LEU A 48 -4.280 5.515 -3.407 1.00 25.12 H new ATOM 0 HG LEU A 48 -3.684 7.467 -1.141 1.00 0.22 H new ATOM 0 HD11 LEU A 48 -1.292 6.948 -1.527 1.00 21.50 H new ATOM 0 HD12 LEU A 48 -2.198 5.525 -0.963 1.00 21.50 H new ATOM 0 HD13 LEU A 48 -1.760 5.677 -2.681 1.00 21.50 H new ATOM 0 HD21 LEU A 48 -2.422 8.731 -2.870 1.00 33.23 H new ATOM 0 HD22 LEU A 48 -2.957 7.565 -4.103 1.00 33.23 H new ATOM 0 HD23 LEU A 48 -4.150 8.595 -3.276 1.00 33.23 H new ATOM 821 N THR A 49 -6.834 5.280 -4.418 1.00 31.53 N ATOM 822 CA THR A 49 -7.591 4.221 -5.124 1.00 34.04 C ATOM 823 C THR A 49 -6.871 2.856 -5.003 1.00 50.21 C ATOM 824 O THR A 49 -5.675 2.816 -4.684 1.00 3.11 O ATOM 825 CB THR A 49 -7.772 4.587 -6.634 1.00 25.13 C ATOM 826 OG1 THR A 49 -6.493 4.618 -7.303 1.00 53.24 O ATOM 827 CG2 THR A 49 -8.471 5.948 -6.820 1.00 4.05 C ATOM 0 H THR A 49 -6.244 5.841 -5.033 1.00 31.53 H new ATOM 0 HA THR A 49 -8.572 4.144 -4.656 1.00 34.04 H new ATOM 0 HB THR A 49 -8.403 3.815 -7.073 1.00 25.13 H new ATOM 0 HG1 THR A 49 -6.623 4.847 -8.247 1.00 53.24 H new ATOM 0 HG21 THR A 49 -8.575 6.161 -7.884 1.00 4.05 H new ATOM 0 HG22 THR A 49 -9.458 5.917 -6.358 1.00 4.05 H new ATOM 0 HG23 THR A 49 -7.875 6.730 -6.350 1.00 4.05 H new ATOM 835 N GLU A 50 -7.595 1.744 -5.277 1.00 33.41 N ATOM 836 CA GLU A 50 -7.014 0.370 -5.227 1.00 51.41 C ATOM 837 C GLU A 50 -5.798 0.234 -6.180 1.00 21.35 C ATOM 838 O GLU A 50 -4.774 -0.348 -5.814 1.00 72.05 O ATOM 839 CB GLU A 50 -8.081 -0.704 -5.592 1.00 1.22 C ATOM 840 CG GLU A 50 -7.557 -2.165 -5.592 1.00 50.25 C ATOM 841 CD GLU A 50 -8.575 -3.185 -6.134 1.00 32.21 C ATOM 842 OE1 GLU A 50 -8.847 -3.169 -7.360 1.00 61.22 O ATOM 843 OE2 GLU A 50 -9.093 -4.019 -5.359 1.00 52.31 O ATOM 0 H GLU A 50 -8.582 1.766 -5.535 1.00 33.41 H new ATOM 0 HA GLU A 50 -6.677 0.204 -4.204 1.00 51.41 H new ATOM 0 HB2 GLU A 50 -8.908 -0.629 -4.886 1.00 1.22 H new ATOM 0 HB3 GLU A 50 -8.483 -0.476 -6.579 1.00 1.22 H new ATOM 0 HG2 GLU A 50 -6.649 -2.216 -6.193 1.00 50.25 H new ATOM 0 HG3 GLU A 50 -7.283 -2.444 -4.575 1.00 50.25 H new ATOM 850 N ALA A 51 -5.934 0.790 -7.400 1.00 44.11 N ATOM 851 CA ALA A 51 -4.849 0.796 -8.408 1.00 50.13 C ATOM 852 C ALA A 51 -3.627 1.629 -7.946 1.00 24.23 C ATOM 853 O ALA A 51 -2.495 1.263 -8.223 1.00 31.44 O ATOM 854 CB ALA A 51 -5.373 1.323 -9.751 1.00 72.21 C ATOM 0 H ALA A 51 -6.791 1.245 -7.715 1.00 44.11 H new ATOM 0 HA ALA A 51 -4.514 -0.234 -8.530 1.00 50.13 H new ATOM 0 HB1 ALA A 51 -4.565 1.322 -10.483 1.00 72.21 H new ATOM 0 HB2 ALA A 51 -6.182 0.682 -10.103 1.00 72.21 H new ATOM 0 HB3 ALA A 51 -5.745 2.340 -9.623 1.00 72.21 H new ATOM 860 N ARG A 52 -3.874 2.743 -7.227 1.00 63.21 N ATOM 861 CA ARG A 52 -2.791 3.630 -6.710 1.00 60.10 C ATOM 862 C ARG A 52 -1.930 2.886 -5.648 1.00 24.23 C ATOM 863 O ARG A 52 -0.696 2.976 -5.648 1.00 60.03 O ATOM 864 CB ARG A 52 -3.396 4.950 -6.114 1.00 13.40 C ATOM 865 CG ARG A 52 -2.745 6.259 -6.620 1.00 23.01 C ATOM 866 CD ARG A 52 -2.980 6.502 -8.125 1.00 13.14 C ATOM 867 NE ARG A 52 -4.420 6.626 -8.456 1.00 13.10 N ATOM 868 CZ ARG A 52 -4.925 7.349 -9.438 1.00 33.12 C ATOM 869 NH1 ARG A 52 -4.166 8.038 -10.232 1.00 25.55 N ATOM 870 NH2 ARG A 52 -6.200 7.369 -9.625 1.00 41.50 N ATOM 0 H ARG A 52 -4.814 3.057 -6.986 1.00 63.21 H new ATOM 0 HA ARG A 52 -2.141 3.899 -7.543 1.00 60.10 H new ATOM 0 HB2 ARG A 52 -4.461 4.980 -6.345 1.00 13.40 H new ATOM 0 HB3 ARG A 52 -3.306 4.914 -5.028 1.00 13.40 H new ATOM 0 HG2 ARG A 52 -3.145 7.100 -6.054 1.00 23.01 H new ATOM 0 HG3 ARG A 52 -1.673 6.225 -6.425 1.00 23.01 H new ATOM 0 HD2 ARG A 52 -2.460 7.410 -8.430 1.00 13.14 H new ATOM 0 HD3 ARG A 52 -2.548 5.680 -8.696 1.00 13.14 H new ATOM 0 HE ARG A 52 -5.078 6.107 -7.874 1.00 13.10 H new ATOM 0 HH11 ARG A 52 -3.154 8.029 -10.105 1.00 25.55 H new ATOM 0 HH12 ARG A 52 -4.581 8.589 -10.984 1.00 25.55 H new ATOM 0 HH21 ARG A 52 -6.813 6.828 -9.016 1.00 41.50 H new ATOM 0 HH22 ARG A 52 -6.596 7.926 -10.382 1.00 41.50 H new ATOM 884 N VAL A 53 -2.627 2.164 -4.750 1.00 75.05 N ATOM 885 CA VAL A 53 -2.010 1.269 -3.742 1.00 52.33 C ATOM 886 C VAL A 53 -1.214 0.119 -4.432 1.00 13.01 C ATOM 887 O VAL A 53 -0.050 -0.127 -4.108 1.00 30.24 O ATOM 888 CB VAL A 53 -3.130 0.684 -2.787 1.00 10.14 C ATOM 889 CG1 VAL A 53 -2.564 -0.349 -1.781 1.00 71.52 C ATOM 890 CG2 VAL A 53 -3.875 1.829 -2.040 1.00 21.43 C ATOM 0 H VAL A 53 -3.646 2.183 -4.700 1.00 75.05 H new ATOM 0 HA VAL A 53 -1.305 1.847 -3.145 1.00 52.33 H new ATOM 0 HB VAL A 53 -3.844 0.157 -3.420 1.00 10.14 H new ATOM 0 HG11 VAL A 53 -3.370 -0.721 -1.149 1.00 71.52 H new ATOM 0 HG12 VAL A 53 -2.117 -1.181 -2.326 1.00 71.52 H new ATOM 0 HG13 VAL A 53 -1.805 0.127 -1.159 1.00 71.52 H new ATOM 0 HG21 VAL A 53 -4.639 1.403 -1.390 1.00 21.43 H new ATOM 0 HG22 VAL A 53 -3.163 2.395 -1.440 1.00 21.43 H new ATOM 0 HG23 VAL A 53 -4.345 2.492 -2.766 1.00 21.43 H new ATOM 900 N GLN A 54 -1.857 -0.527 -5.421 1.00 32.13 N ATOM 901 CA GLN A 54 -1.285 -1.663 -6.197 1.00 53.14 C ATOM 902 C GLN A 54 0.043 -1.279 -6.894 1.00 60.33 C ATOM 903 O GLN A 54 1.040 -2.003 -6.783 1.00 55.02 O ATOM 904 CB GLN A 54 -2.350 -2.171 -7.228 1.00 43.54 C ATOM 905 CG GLN A 54 -1.910 -3.319 -8.203 1.00 62.55 C ATOM 906 CD GLN A 54 -1.427 -2.826 -9.584 1.00 54.12 C ATOM 907 OE1 GLN A 54 -2.215 -2.665 -10.507 1.00 32.13 O ATOM 908 NE2 GLN A 54 -0.135 -2.595 -9.737 1.00 64.42 N ATOM 0 H GLN A 54 -2.802 -0.278 -5.714 1.00 32.13 H new ATOM 0 HA GLN A 54 -1.043 -2.470 -5.506 1.00 53.14 H new ATOM 0 HB2 GLN A 54 -3.222 -2.515 -6.672 1.00 43.54 H new ATOM 0 HB3 GLN A 54 -2.671 -1.321 -7.830 1.00 43.54 H new ATOM 0 HG2 GLN A 54 -1.110 -3.892 -7.734 1.00 62.55 H new ATOM 0 HG3 GLN A 54 -2.749 -4.000 -8.346 1.00 62.55 H new ATOM 0 HE21 GLN A 54 0.504 -2.736 -8.955 1.00 64.42 H new ATOM 0 HE22 GLN A 54 0.223 -2.276 -10.637 1.00 64.42 H new ATOM 917 N VAL A 55 0.036 -0.140 -7.616 1.00 41.23 N ATOM 918 CA VAL A 55 1.218 0.378 -8.348 1.00 13.22 C ATOM 919 C VAL A 55 2.381 0.710 -7.382 1.00 12.52 C ATOM 920 O VAL A 55 3.536 0.424 -7.690 1.00 33.14 O ATOM 921 CB VAL A 55 0.840 1.636 -9.226 1.00 31.45 C ATOM 922 CG1 VAL A 55 2.087 2.309 -9.861 1.00 23.20 C ATOM 923 CG2 VAL A 55 -0.178 1.247 -10.328 1.00 14.34 C ATOM 0 H VAL A 55 -0.790 0.451 -7.710 1.00 41.23 H new ATOM 0 HA VAL A 55 1.558 -0.412 -9.018 1.00 13.22 H new ATOM 0 HB VAL A 55 0.383 2.364 -8.556 1.00 31.45 H new ATOM 0 HG11 VAL A 55 1.774 3.168 -10.454 1.00 23.20 H new ATOM 0 HG12 VAL A 55 2.763 2.639 -9.073 1.00 23.20 H new ATOM 0 HG13 VAL A 55 2.600 1.592 -10.502 1.00 23.20 H new ATOM 0 HG21 VAL A 55 -0.426 2.127 -10.922 1.00 14.34 H new ATOM 0 HG22 VAL A 55 0.258 0.485 -10.974 1.00 14.34 H new ATOM 0 HG23 VAL A 55 -1.084 0.855 -9.865 1.00 14.34 H new ATOM 933 N TRP A 56 2.053 1.279 -6.203 1.00 70.32 N ATOM 934 CA TRP A 56 3.059 1.614 -5.163 1.00 73.13 C ATOM 935 C TRP A 56 3.814 0.346 -4.683 1.00 11.24 C ATOM 936 O TRP A 56 5.050 0.321 -4.651 1.00 70.14 O ATOM 937 CB TRP A 56 2.384 2.322 -3.956 1.00 21.40 C ATOM 938 CG TRP A 56 3.370 2.882 -2.942 1.00 70.03 C ATOM 939 CD1 TRP A 56 3.930 4.128 -2.953 1.00 43.11 C ATOM 940 CD2 TRP A 56 3.919 2.212 -1.788 1.00 61.21 C ATOM 941 NE1 TRP A 56 4.768 4.279 -1.883 1.00 53.24 N ATOM 942 CE2 TRP A 56 4.779 3.124 -1.151 1.00 51.13 C ATOM 943 CE3 TRP A 56 3.757 0.937 -1.230 1.00 31.31 C ATOM 944 CZ2 TRP A 56 5.476 2.803 0.009 1.00 53.34 C ATOM 945 CZ3 TRP A 56 4.448 0.617 -0.080 1.00 32.31 C ATOM 946 CH2 TRP A 56 5.300 1.546 0.528 1.00 50.10 C ATOM 0 H TRP A 56 1.096 1.518 -5.943 1.00 70.32 H new ATOM 0 HA TRP A 56 3.784 2.294 -5.610 1.00 73.13 H new ATOM 0 HB2 TRP A 56 1.758 3.134 -4.327 1.00 21.40 H new ATOM 0 HB3 TRP A 56 1.724 1.614 -3.454 1.00 21.40 H new ATOM 0 HD1 TRP A 56 3.738 4.885 -3.699 1.00 43.11 H new ATOM 0 HE1 TRP A 56 5.301 5.121 -1.665 1.00 53.24 H new ATOM 0 HE3 TRP A 56 3.101 0.215 -1.694 1.00 31.31 H new ATOM 0 HZ2 TRP A 56 6.132 3.518 0.484 1.00 53.34 H new ATOM 0 HZ3 TRP A 56 4.330 -0.364 0.357 1.00 32.31 H new ATOM 0 HH2 TRP A 56 5.831 1.267 1.426 1.00 50.10 H new ATOM 957 N PHE A 57 3.044 -0.699 -4.307 1.00 34.32 N ATOM 958 CA PHE A 57 3.602 -1.997 -3.857 1.00 61.34 C ATOM 959 C PHE A 57 4.362 -2.731 -4.990 1.00 74.42 C ATOM 960 O PHE A 57 5.297 -3.466 -4.710 1.00 5.31 O ATOM 961 CB PHE A 57 2.494 -2.912 -3.248 1.00 62.42 C ATOM 962 CG PHE A 57 2.067 -2.518 -1.829 1.00 11.05 C ATOM 963 CD1 PHE A 57 2.762 -2.996 -0.720 1.00 12.15 C ATOM 964 CD2 PHE A 57 0.996 -1.659 -1.604 1.00 64.31 C ATOM 965 CE1 PHE A 57 2.391 -2.636 0.560 1.00 61.11 C ATOM 966 CE2 PHE A 57 0.626 -1.301 -0.323 1.00 13.05 C ATOM 967 CZ PHE A 57 1.329 -1.783 0.758 1.00 14.15 C ATOM 0 H PHE A 57 2.024 -0.669 -4.306 1.00 34.32 H new ATOM 0 HA PHE A 57 4.326 -1.773 -3.074 1.00 61.34 H new ATOM 0 HB2 PHE A 57 1.620 -2.888 -3.899 1.00 62.42 H new ATOM 0 HB3 PHE A 57 2.854 -3.941 -3.235 1.00 62.42 H new ATOM 0 HD1 PHE A 57 3.603 -3.658 -0.864 1.00 12.15 H new ATOM 0 HD2 PHE A 57 0.445 -1.266 -2.445 1.00 64.31 H new ATOM 0 HE1 PHE A 57 2.935 -3.025 1.408 1.00 61.11 H new ATOM 0 HE2 PHE A 57 -0.216 -0.642 -0.169 1.00 13.05 H new ATOM 0 HZ PHE A 57 1.048 -1.492 1.759 1.00 14.15 H new ATOM 977 N GLN A 58 3.967 -2.521 -6.262 1.00 34.43 N ATOM 978 CA GLN A 58 4.693 -3.095 -7.423 1.00 13.14 C ATOM 979 C GLN A 58 6.028 -2.357 -7.697 1.00 72.33 C ATOM 980 O GLN A 58 7.015 -2.985 -8.076 1.00 22.22 O ATOM 981 CB GLN A 58 3.789 -3.118 -8.688 1.00 3.32 C ATOM 982 CG GLN A 58 2.659 -4.178 -8.667 1.00 52.30 C ATOM 983 CD GLN A 58 3.137 -5.641 -8.738 1.00 63.11 C ATOM 984 OE1 GLN A 58 4.222 -6.004 -8.290 1.00 24.30 O ATOM 985 NE2 GLN A 58 2.312 -6.518 -9.271 1.00 0.24 N ATOM 0 H GLN A 58 3.153 -1.961 -6.515 1.00 34.43 H new ATOM 0 HA GLN A 58 4.947 -4.124 -7.170 1.00 13.14 H new ATOM 0 HB2 GLN A 58 3.340 -2.133 -8.813 1.00 3.32 H new ATOM 0 HB3 GLN A 58 4.417 -3.295 -9.561 1.00 3.32 H new ATOM 0 HG2 GLN A 58 2.075 -4.046 -7.756 1.00 52.30 H new ATOM 0 HG3 GLN A 58 1.989 -3.989 -9.506 1.00 52.30 H new ATOM 0 HE21 GLN A 58 1.412 -6.212 -9.642 1.00 0.24 H new ATOM 0 HE22 GLN A 58 2.573 -7.503 -9.313 1.00 0.24 H new ATOM 994 N ASN A 59 6.053 -1.027 -7.486 1.00 33.11 N ATOM 995 CA ASN A 59 7.304 -0.222 -7.554 1.00 44.20 C ATOM 996 C ASN A 59 8.279 -0.642 -6.424 1.00 12.35 C ATOM 997 O ASN A 59 9.500 -0.710 -6.617 1.00 52.51 O ATOM 998 CB ASN A 59 6.983 1.292 -7.431 1.00 63.14 C ATOM 999 CG ASN A 59 6.170 1.849 -8.603 1.00 74.31 C ATOM 1000 OD1 ASN A 59 6.315 1.420 -9.741 1.00 72.11 O ATOM 1001 ND2 ASN A 59 5.304 2.810 -8.333 1.00 52.44 N ATOM 0 H ASN A 59 5.222 -0.479 -7.266 1.00 33.11 H new ATOM 0 HA ASN A 59 7.776 -0.407 -8.519 1.00 44.20 H new ATOM 0 HB2 ASN A 59 6.433 1.463 -6.506 1.00 63.14 H new ATOM 0 HB3 ASN A 59 7.918 1.847 -7.353 1.00 63.14 H new ATOM 0 HD21 ASN A 59 4.738 3.211 -9.081 1.00 52.44 H new ATOM 0 HD22 ASN A 59 5.202 3.150 -7.377 1.00 52.44 H new ATOM 1008 N ARG A 60 7.698 -0.943 -5.251 1.00 44.11 N ATOM 1009 CA ARG A 60 8.433 -1.378 -4.051 1.00 65.15 C ATOM 1010 C ARG A 60 8.934 -2.841 -4.202 1.00 31.12 C ATOM 1011 O ARG A 60 10.024 -3.178 -3.738 1.00 60.22 O ATOM 1012 CB ARG A 60 7.525 -1.199 -2.780 1.00 50.23 C ATOM 1013 CG ARG A 60 8.103 -0.259 -1.695 1.00 20.10 C ATOM 1014 CD ARG A 60 8.243 1.199 -2.175 1.00 65.12 C ATOM 1015 NE ARG A 60 8.903 2.048 -1.166 1.00 61.15 N ATOM 1016 CZ ARG A 60 8.944 3.364 -1.175 1.00 32.34 C ATOM 1017 NH1 ARG A 60 8.307 4.055 -2.070 1.00 21.45 N ATOM 1018 NH2 ARG A 60 9.610 3.980 -0.257 1.00 64.23 N ATOM 0 H ARG A 60 6.690 -0.890 -5.107 1.00 44.11 H new ATOM 0 HA ARG A 60 9.318 -0.753 -3.930 1.00 65.15 H new ATOM 0 HB2 ARG A 60 6.555 -0.814 -3.095 1.00 50.23 H new ATOM 0 HB3 ARG A 60 7.349 -2.179 -2.336 1.00 50.23 H new ATOM 0 HG2 ARG A 60 7.458 -0.286 -0.817 1.00 20.10 H new ATOM 0 HG3 ARG A 60 9.080 -0.629 -1.384 1.00 20.10 H new ATOM 0 HD2 ARG A 60 8.817 1.223 -3.101 1.00 65.12 H new ATOM 0 HD3 ARG A 60 7.256 1.603 -2.401 1.00 65.12 H new ATOM 0 HE ARG A 60 9.369 1.574 -0.393 1.00 61.15 H new ATOM 0 HH11 ARG A 60 7.759 3.579 -2.787 1.00 21.45 H new ATOM 0 HH12 ARG A 60 8.354 5.074 -2.056 1.00 21.45 H new ATOM 0 HH21 ARG A 60 10.097 3.448 0.464 1.00 64.23 H new ATOM 0 HH22 ARG A 60 9.650 4.999 -0.253 1.00 64.23 H new ATOM 1032 N ARG A 61 8.134 -3.701 -4.866 1.00 3.15 N ATOM 1033 CA ARG A 61 8.515 -5.115 -5.135 1.00 65.03 C ATOM 1034 C ARG A 61 9.420 -5.261 -6.375 1.00 23.11 C ATOM 1035 O ARG A 61 10.041 -6.304 -6.545 1.00 73.43 O ATOM 1036 CB ARG A 61 7.284 -6.055 -5.247 1.00 70.01 C ATOM 1037 CG ARG A 61 6.533 -6.283 -3.914 1.00 21.40 C ATOM 1038 CD ARG A 61 5.477 -7.402 -4.003 1.00 50.53 C ATOM 1039 NE ARG A 61 4.499 -7.188 -5.090 1.00 23.05 N ATOM 1040 CZ ARG A 61 3.188 -7.246 -4.971 1.00 52.43 C ATOM 1041 NH1 ARG A 61 2.611 -7.391 -3.816 1.00 64.11 N ATOM 1042 NH2 ARG A 61 2.459 -7.146 -6.022 1.00 11.15 N ATOM 0 H ARG A 61 7.216 -3.445 -5.229 1.00 3.15 H new ATOM 0 HA ARG A 61 9.093 -5.427 -4.265 1.00 65.03 H new ATOM 0 HB2 ARG A 61 6.589 -5.638 -5.975 1.00 70.01 H new ATOM 0 HB3 ARG A 61 7.612 -7.019 -5.635 1.00 70.01 H new ATOM 0 HG2 ARG A 61 7.254 -6.532 -3.135 1.00 21.40 H new ATOM 0 HG3 ARG A 61 6.047 -5.355 -3.614 1.00 21.40 H new ATOM 0 HD2 ARG A 61 5.980 -8.357 -4.157 1.00 50.53 H new ATOM 0 HD3 ARG A 61 4.947 -7.470 -3.053 1.00 50.53 H new ATOM 0 HE ARG A 61 4.872 -6.976 -6.015 1.00 23.05 H new ATOM 0 HH11 ARG A 61 3.175 -7.463 -2.969 1.00 64.11 H new ATOM 0 HH12 ARG A 61 1.594 -7.433 -3.756 1.00 64.11 H new ATOM 0 HH21 ARG A 61 2.896 -7.023 -6.936 1.00 11.15 H new ATOM 0 HH22 ARG A 61 1.443 -7.189 -5.944 1.00 11.15 H new ATOM 1056 N ALA A 62 9.468 -4.231 -7.246 1.00 24.54 N ATOM 1057 CA ALA A 62 10.365 -4.215 -8.434 1.00 61.45 C ATOM 1058 C ALA A 62 11.852 -4.317 -8.013 1.00 72.03 C ATOM 1059 O ALA A 62 12.587 -5.201 -8.470 1.00 20.31 O ATOM 1060 CB ALA A 62 10.120 -2.946 -9.269 1.00 31.15 C ATOM 0 H ALA A 62 8.895 -3.393 -7.153 1.00 24.54 H new ATOM 0 HA ALA A 62 10.134 -5.086 -9.048 1.00 61.45 H new ATOM 0 HB1 ALA A 62 10.782 -2.947 -10.135 1.00 31.15 H new ATOM 0 HB2 ALA A 62 9.083 -2.926 -9.605 1.00 31.15 H new ATOM 0 HB3 ALA A 62 10.321 -2.065 -8.659 1.00 31.15 H new