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 Set 1.1: A 17 THR OG1 : rot -5:sc= 0.735 USER MOD Set 1.2: A 20 GLN : amide:sc= 1.5 K(o=2.2,f=-5.5!) USER MOD Single : A 18 SER OG : rot -73:sc= 0.477 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 169:sc=-0.00246 (180deg=-0.119) USER MOD Single : A 29 GLN : amide:sc= 0.231 X(o=0.23,f=-0.13) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 32 HIS : no HD1:sc= -0.196 X(o=-0.2,f=0.028) 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 K(o=0,f=-0.52) USER MOD Single : A 44 MET CE :methyl 162:sc= -0.114 (180deg=-0.54) USER MOD Single : A 46 THR OG1 : rot -71:sc= 0.956 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -1.02 K(o=-1,f=0.045) USER MOD Single : A 58 GLN : amide:sc= -0.0275 X(o=-0.028,f=0) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 261 N PHE A 16 2.110 11.778 -4.031 1.00 11.13 N ATOM 262 CA PHE A 16 1.652 11.429 -2.658 1.00 63.22 C ATOM 263 C PHE A 16 2.009 12.536 -1.617 1.00 10.05 C ATOM 264 O PHE A 16 2.552 13.592 -1.963 1.00 43.12 O ATOM 265 CB PHE A 16 2.212 10.043 -2.195 1.00 44.42 C ATOM 266 CG PHE A 16 1.895 8.866 -3.127 1.00 31.14 C ATOM 267 CD1 PHE A 16 0.596 8.366 -3.241 1.00 30.54 C ATOM 268 CD2 PHE A 16 2.899 8.252 -3.881 1.00 52.23 C ATOM 269 CE1 PHE A 16 0.315 7.298 -4.078 1.00 21.21 C ATOM 270 CE2 PHE A 16 2.616 7.185 -4.717 1.00 70.31 C ATOM 271 CZ PHE A 16 1.323 6.707 -4.813 1.00 44.42 C ATOM 0 HA PHE A 16 0.565 11.359 -2.707 1.00 63.22 H new ATOM 0 HB2 PHE A 16 3.294 10.123 -2.092 1.00 44.42 H new ATOM 0 HB3 PHE A 16 1.813 9.820 -1.206 1.00 44.42 H new ATOM 0 HD1 PHE A 16 -0.201 8.818 -2.669 1.00 30.54 H new ATOM 0 HD2 PHE A 16 3.913 8.616 -3.810 1.00 52.23 H new ATOM 0 HE1 PHE A 16 -0.696 6.927 -4.156 1.00 21.21 H new ATOM 0 HE2 PHE A 16 3.406 6.727 -5.294 1.00 70.31 H new ATOM 0 HZ PHE A 16 1.101 5.873 -5.462 1.00 44.42 H new ATOM 281 N THR A 17 1.635 12.305 -0.339 1.00 0.32 N ATOM 282 CA THR A 17 2.127 13.116 0.820 1.00 51.11 C ATOM 283 C THR A 17 2.614 12.187 1.958 1.00 32.15 C ATOM 284 O THR A 17 2.608 10.957 1.817 1.00 41.12 O ATOM 285 CB THR A 17 1.059 14.131 1.389 1.00 53.25 C ATOM 286 OG1 THR A 17 -0.100 13.448 1.856 1.00 53.12 O ATOM 287 CG2 THR A 17 0.628 15.175 0.359 1.00 40.32 C ATOM 0 H THR A 17 0.990 11.561 -0.073 1.00 0.32 H new ATOM 0 HA THR A 17 2.953 13.714 0.435 1.00 51.11 H new ATOM 0 HB THR A 17 1.550 14.645 2.215 1.00 53.25 H new ATOM 0 HG1 THR A 17 -0.022 12.493 1.651 1.00 53.12 H new ATOM 0 HG21 THR A 17 -0.107 15.845 0.806 1.00 40.32 H new ATOM 0 HG22 THR A 17 1.497 15.750 0.039 1.00 40.32 H new ATOM 0 HG23 THR A 17 0.186 14.675 -0.503 1.00 40.32 H new ATOM 295 N SER A 18 3.040 12.797 3.081 1.00 63.42 N ATOM 296 CA SER A 18 3.622 12.082 4.247 1.00 54.34 C ATOM 297 C SER A 18 2.700 10.963 4.802 1.00 51.54 C ATOM 298 O SER A 18 3.132 9.815 4.933 1.00 63.24 O ATOM 299 CB SER A 18 3.961 13.098 5.364 1.00 43.34 C ATOM 300 OG SER A 18 4.568 12.470 6.484 1.00 63.40 O ATOM 0 H SER A 18 2.992 13.808 3.211 1.00 63.42 H new ATOM 0 HA SER A 18 4.529 11.589 3.898 1.00 54.34 H new ATOM 0 HB2 SER A 18 4.631 13.862 4.969 1.00 43.34 H new ATOM 0 HB3 SER A 18 3.050 13.606 5.682 1.00 43.34 H new ATOM 0 HG SER A 18 3.893 11.961 6.979 1.00 63.40 H new ATOM 306 N TYR A 19 1.427 11.316 5.084 1.00 65.13 N ATOM 307 CA TYR A 19 0.408 10.382 5.650 1.00 71.40 C ATOM 308 C TYR A 19 0.264 9.090 4.796 1.00 33.34 C ATOM 309 O TYR A 19 0.160 7.975 5.333 1.00 71.20 O ATOM 310 CB TYR A 19 -0.960 11.112 5.742 1.00 74.50 C ATOM 311 CG TYR A 19 -2.072 10.339 6.474 1.00 54.00 C ATOM 312 CD1 TYR A 19 -2.930 9.461 5.797 1.00 53.02 C ATOM 313 CD2 TYR A 19 -2.256 10.480 7.851 1.00 43.24 C ATOM 314 CE1 TYR A 19 -3.917 8.760 6.469 1.00 53.24 C ATOM 315 CE2 TYR A 19 -3.241 9.785 8.520 1.00 20.43 C ATOM 316 CZ TYR A 19 -4.067 8.923 7.827 1.00 64.23 C ATOM 317 OH TYR A 19 -5.047 8.222 8.500 1.00 52.12 O ATOM 0 H TYR A 19 1.068 12.258 4.928 1.00 65.13 H new ATOM 0 HA TYR A 19 0.741 10.080 6.643 1.00 71.40 H new ATOM 0 HB2 TYR A 19 -0.810 12.066 6.248 1.00 74.50 H new ATOM 0 HB3 TYR A 19 -1.302 11.337 4.732 1.00 74.50 H new ATOM 0 HD1 TYR A 19 -2.819 9.329 4.731 1.00 53.02 H new ATOM 0 HD2 TYR A 19 -1.613 11.148 8.404 1.00 43.24 H new ATOM 0 HE1 TYR A 19 -4.567 8.087 5.929 1.00 53.24 H new ATOM 0 HE2 TYR A 19 -3.366 9.915 9.585 1.00 20.43 H new ATOM 0 HH TYR A 19 -5.017 8.451 9.452 1.00 52.12 H new ATOM 327 N GLN A 20 0.248 9.283 3.463 1.00 72.44 N ATOM 328 CA GLN A 20 0.174 8.187 2.470 1.00 34.13 C ATOM 329 C GLN A 20 1.365 7.230 2.625 1.00 33.13 C ATOM 330 O GLN A 20 1.179 6.056 2.907 1.00 40.43 O ATOM 331 CB GLN A 20 0.124 8.756 1.013 1.00 50.31 C ATOM 332 CG GLN A 20 -1.263 9.252 0.528 1.00 31.33 C ATOM 333 CD GLN A 20 -1.926 10.321 1.408 1.00 34.31 C ATOM 334 OE1 GLN A 20 -1.270 11.101 2.072 1.00 31.50 O ATOM 335 NE2 GLN A 20 -3.233 10.390 1.380 1.00 33.03 N ATOM 0 H GLN A 20 0.286 10.210 3.039 1.00 72.44 H new ATOM 0 HA GLN A 20 -0.745 7.631 2.655 1.00 34.13 H new ATOM 0 HB2 GLN A 20 0.830 9.584 0.942 1.00 50.31 H new ATOM 0 HB3 GLN A 20 0.471 7.982 0.329 1.00 50.31 H new ATOM 0 HG2 GLN A 20 -1.155 9.652 -0.480 1.00 31.33 H new ATOM 0 HG3 GLN A 20 -1.933 8.395 0.460 1.00 31.33 H new ATOM 0 HE21 GLN A 20 -3.767 9.727 0.817 1.00 33.03 H new ATOM 0 HE22 GLN A 20 -3.718 11.106 1.921 1.00 33.03 H new ATOM 344 N LEU A 21 2.585 7.774 2.492 1.00 72.11 N ATOM 345 CA LEU A 21 3.835 6.977 2.497 1.00 65.51 C ATOM 346 C LEU A 21 4.086 6.269 3.856 1.00 53.01 C ATOM 347 O LEU A 21 4.721 5.218 3.892 1.00 74.53 O ATOM 348 CB LEU A 21 5.043 7.875 2.105 1.00 71.04 C ATOM 349 CG LEU A 21 4.935 8.586 0.716 1.00 32.34 C ATOM 350 CD1 LEU A 21 6.218 9.385 0.400 1.00 2.33 C ATOM 351 CD2 LEU A 21 4.582 7.585 -0.412 1.00 42.05 C ATOM 0 H LEU A 21 2.739 8.776 2.378 1.00 72.11 H new ATOM 0 HA LEU A 21 3.721 6.187 1.754 1.00 65.51 H new ATOM 0 HB2 LEU A 21 5.171 8.637 2.874 1.00 71.04 H new ATOM 0 HB3 LEU A 21 5.945 7.263 2.110 1.00 71.04 H new ATOM 0 HG LEU A 21 4.113 9.300 0.771 1.00 32.34 H new ATOM 0 HD11 LEU A 21 6.115 9.869 -0.571 1.00 2.33 H new ATOM 0 HD12 LEU A 21 6.373 10.143 1.168 1.00 2.33 H new ATOM 0 HD13 LEU A 21 7.072 8.708 0.380 1.00 2.33 H new ATOM 0 HD21 LEU A 21 4.516 8.116 -1.362 1.00 42.05 H new ATOM 0 HD22 LEU A 21 5.357 6.821 -0.476 1.00 42.05 H new ATOM 0 HD23 LEU A 21 3.625 7.113 -0.193 1.00 42.05 H new ATOM 363 N GLU A 22 3.567 6.847 4.961 1.00 63.11 N ATOM 364 CA GLU A 22 3.640 6.233 6.310 1.00 64.43 C ATOM 365 C GLU A 22 2.773 4.951 6.394 1.00 45.24 C ATOM 366 O GLU A 22 3.240 3.915 6.868 1.00 51.21 O ATOM 367 CB GLU A 22 3.217 7.265 7.398 1.00 52.55 C ATOM 368 CG GLU A 22 4.231 8.412 7.612 1.00 60.45 C ATOM 369 CD GLU A 22 3.791 9.433 8.675 1.00 0.40 C ATOM 370 OE1 GLU A 22 3.894 9.133 9.884 1.00 61.13 O ATOM 371 OE2 GLU A 22 3.350 10.546 8.314 1.00 11.40 O ATOM 0 H GLU A 22 3.088 7.747 4.946 1.00 63.11 H new ATOM 0 HA GLU A 22 4.674 5.941 6.494 1.00 64.43 H new ATOM 0 HB2 GLU A 22 2.254 7.694 7.121 1.00 52.55 H new ATOM 0 HB3 GLU A 22 3.073 6.741 8.343 1.00 52.55 H new ATOM 0 HG2 GLU A 22 5.191 7.987 7.904 1.00 60.45 H new ATOM 0 HG3 GLU A 22 4.386 8.930 6.665 1.00 60.45 H new ATOM 378 N GLU A 23 1.525 5.023 5.906 1.00 60.21 N ATOM 379 CA GLU A 23 0.592 3.865 5.916 1.00 43.02 C ATOM 380 C GLU A 23 0.948 2.797 4.848 1.00 21.15 C ATOM 381 O GLU A 23 0.845 1.596 5.112 1.00 10.41 O ATOM 382 CB GLU A 23 -0.867 4.351 5.729 1.00 51.35 C ATOM 383 CG GLU A 23 -1.471 5.060 6.958 1.00 2.55 C ATOM 384 CD GLU A 23 -1.511 4.151 8.208 1.00 3.03 C ATOM 385 OE1 GLU A 23 -2.193 3.101 8.172 1.00 23.10 O ATOM 386 OE2 GLU A 23 -0.881 4.491 9.233 1.00 73.34 O ATOM 0 H GLU A 23 1.130 5.869 5.497 1.00 60.21 H new ATOM 0 HA GLU A 23 0.693 3.383 6.888 1.00 43.02 H new ATOM 0 HB2 GLU A 23 -0.903 5.033 4.879 1.00 51.35 H new ATOM 0 HB3 GLU A 23 -1.492 3.494 5.477 1.00 51.35 H new ATOM 0 HG2 GLU A 23 -0.887 5.953 7.181 1.00 2.55 H new ATOM 0 HG3 GLU A 23 -2.482 5.391 6.721 1.00 2.55 H new ATOM 393 N LEU A 24 1.345 3.252 3.646 1.00 72.12 N ATOM 394 CA LEU A 24 1.786 2.368 2.534 1.00 31.21 C ATOM 395 C LEU A 24 3.002 1.502 2.968 1.00 23.50 C ATOM 396 O LEU A 24 3.034 0.292 2.724 1.00 45.23 O ATOM 397 CB LEU A 24 2.128 3.219 1.271 1.00 74.42 C ATOM 398 CG LEU A 24 0.920 3.933 0.567 1.00 31.12 C ATOM 399 CD1 LEU A 24 1.399 4.933 -0.513 1.00 70.54 C ATOM 400 CD2 LEU A 24 -0.066 2.902 -0.024 1.00 41.20 C ATOM 0 H LEU A 24 1.372 4.244 3.411 1.00 72.12 H new ATOM 0 HA LEU A 24 0.969 1.692 2.282 1.00 31.21 H new ATOM 0 HB2 LEU A 24 2.855 3.979 1.557 1.00 74.42 H new ATOM 0 HB3 LEU A 24 2.614 2.570 0.542 1.00 74.42 H new ATOM 0 HG LEU A 24 0.390 4.506 1.328 1.00 31.12 H new ATOM 0 HD11 LEU A 24 0.535 5.408 -0.978 1.00 70.54 H new ATOM 0 HD12 LEU A 24 2.026 5.695 -0.051 1.00 70.54 H new ATOM 0 HD13 LEU A 24 1.973 4.402 -1.272 1.00 70.54 H new ATOM 0 HD21 LEU A 24 -0.893 3.424 -0.506 1.00 41.20 H new ATOM 0 HD22 LEU A 24 0.450 2.284 -0.759 1.00 41.20 H new ATOM 0 HD23 LEU A 24 -0.452 2.269 0.775 1.00 41.20 H new ATOM 412 N GLU A 25 3.985 2.154 3.634 1.00 42.53 N ATOM 413 CA GLU A 25 5.135 1.469 4.275 1.00 65.01 C ATOM 414 C GLU A 25 4.687 0.554 5.426 1.00 60.21 C ATOM 415 O GLU A 25 5.146 -0.580 5.522 1.00 61.35 O ATOM 416 CB GLU A 25 6.189 2.510 4.782 1.00 4.22 C ATOM 417 CG GLU A 25 7.209 2.978 3.716 1.00 43.42 C ATOM 418 CD GLU A 25 8.346 1.965 3.446 1.00 5.31 C ATOM 419 OE1 GLU A 25 8.082 0.751 3.269 1.00 30.21 O ATOM 420 OE2 GLU A 25 9.519 2.382 3.362 1.00 1.24 O ATOM 0 H GLU A 25 4.004 3.168 3.742 1.00 42.53 H new ATOM 0 HA GLU A 25 5.601 0.840 3.516 1.00 65.01 H new ATOM 0 HB2 GLU A 25 5.660 3.383 5.166 1.00 4.22 H new ATOM 0 HB3 GLU A 25 6.735 2.074 5.619 1.00 4.22 H new ATOM 0 HG2 GLU A 25 6.680 3.172 2.783 1.00 43.42 H new ATOM 0 HG3 GLU A 25 7.647 3.923 4.037 1.00 43.42 H new ATOM 427 N LYS A 26 3.777 1.053 6.285 1.00 0.32 N ATOM 428 CA LYS A 26 3.295 0.309 7.478 1.00 14.13 C ATOM 429 C LYS A 26 2.742 -1.091 7.090 1.00 43.54 C ATOM 430 O LYS A 26 3.110 -2.102 7.695 1.00 61.44 O ATOM 431 CB LYS A 26 2.206 1.132 8.216 1.00 41.34 C ATOM 432 CG LYS A 26 1.772 0.557 9.583 1.00 5.23 C ATOM 433 CD LYS A 26 0.666 1.407 10.252 1.00 4.31 C ATOM 434 CE LYS A 26 0.334 0.937 11.678 1.00 22.55 C ATOM 435 NZ LYS A 26 1.487 1.094 12.607 1.00 5.11 N ATOM 0 H LYS A 26 3.355 1.975 6.178 1.00 0.32 H new ATOM 0 HA LYS A 26 4.144 0.158 8.145 1.00 14.13 H new ATOM 0 HB2 LYS A 26 2.577 2.146 8.366 1.00 41.34 H new ATOM 0 HB3 LYS A 26 1.328 1.205 7.574 1.00 41.34 H new ATOM 0 HG2 LYS A 26 1.412 -0.463 9.448 1.00 5.23 H new ATOM 0 HG3 LYS A 26 2.637 0.505 10.244 1.00 5.23 H new ATOM 0 HD2 LYS A 26 0.984 2.449 10.283 1.00 4.31 H new ATOM 0 HD3 LYS A 26 -0.236 1.366 9.642 1.00 4.31 H new ATOM 0 HE2 LYS A 26 -0.515 1.505 12.057 1.00 22.55 H new ATOM 0 HE3 LYS A 26 0.031 -0.110 11.652 1.00 22.55 H new ATOM 0 HZ1 LYS A 26 1.168 0.944 13.585 1.00 5.11 H new ATOM 0 HZ2 LYS A 26 2.221 0.396 12.371 1.00 5.11 H new ATOM 0 HZ3 LYS A 26 1.879 2.053 12.515 1.00 5.11 H new ATOM 449 N VAL A 27 1.907 -1.123 6.034 1.00 35.22 N ATOM 450 CA VAL A 27 1.295 -2.371 5.514 1.00 35.45 C ATOM 451 C VAL A 27 2.315 -3.221 4.703 1.00 72.15 C ATOM 452 O VAL A 27 2.255 -4.457 4.725 1.00 10.31 O ATOM 453 CB VAL A 27 0.019 -2.055 4.649 1.00 14.11 C ATOM 454 CG1 VAL A 27 -0.685 -3.354 4.176 1.00 60.42 C ATOM 455 CG2 VAL A 27 -0.958 -1.141 5.438 1.00 63.50 C ATOM 0 H VAL A 27 1.635 -0.288 5.515 1.00 35.22 H new ATOM 0 HA VAL A 27 0.988 -2.963 6.376 1.00 35.45 H new ATOM 0 HB VAL A 27 0.342 -1.521 3.755 1.00 14.11 H new ATOM 0 HG11 VAL A 27 -1.562 -3.097 3.582 1.00 60.42 H new ATOM 0 HG12 VAL A 27 0.005 -3.942 3.570 1.00 60.42 H new ATOM 0 HG13 VAL A 27 -0.993 -3.937 5.044 1.00 60.42 H new ATOM 0 HG21 VAL A 27 -1.835 -0.932 4.826 1.00 63.50 H new ATOM 0 HG22 VAL A 27 -1.267 -1.644 6.355 1.00 63.50 H new ATOM 0 HG23 VAL A 27 -0.459 -0.205 5.688 1.00 63.50 H new ATOM 465 N PHE A 28 3.256 -2.545 4.018 1.00 33.14 N ATOM 466 CA PHE A 28 4.356 -3.207 3.263 1.00 63.40 C ATOM 467 C PHE A 28 5.307 -3.983 4.216 1.00 75.50 C ATOM 468 O PHE A 28 5.876 -5.018 3.840 1.00 64.01 O ATOM 469 CB PHE A 28 5.147 -2.136 2.462 1.00 72.31 C ATOM 470 CG PHE A 28 6.213 -2.676 1.507 1.00 72.40 C ATOM 471 CD1 PHE A 28 5.848 -3.415 0.380 1.00 23.40 C ATOM 472 CD2 PHE A 28 7.574 -2.435 1.717 1.00 71.33 C ATOM 473 CE1 PHE A 28 6.797 -3.887 -0.502 1.00 54.44 C ATOM 474 CE2 PHE A 28 8.526 -2.914 0.834 1.00 64.51 C ATOM 475 CZ PHE A 28 8.138 -3.640 -0.274 1.00 32.54 C ATOM 0 H PHE A 28 3.282 -1.527 3.967 1.00 33.14 H new ATOM 0 HA PHE A 28 3.920 -3.930 2.574 1.00 63.40 H new ATOM 0 HB2 PHE A 28 4.437 -1.542 1.887 1.00 72.31 H new ATOM 0 HB3 PHE A 28 5.628 -1.461 3.170 1.00 72.31 H new ATOM 0 HD1 PHE A 28 4.804 -3.621 0.196 1.00 23.40 H new ATOM 0 HD2 PHE A 28 7.887 -1.867 2.581 1.00 71.33 H new ATOM 0 HE1 PHE A 28 6.492 -4.450 -1.372 1.00 54.44 H new ATOM 0 HE2 PHE A 28 9.573 -2.720 1.012 1.00 64.51 H new ATOM 0 HZ PHE A 28 8.881 -4.015 -0.962 1.00 32.54 H new ATOM 485 N GLN A 29 5.466 -3.460 5.451 1.00 41.52 N ATOM 486 CA GLN A 29 6.303 -4.088 6.499 1.00 44.54 C ATOM 487 C GLN A 29 5.513 -5.160 7.294 1.00 3.32 C ATOM 488 O GLN A 29 6.125 -6.026 7.933 1.00 71.02 O ATOM 489 CB GLN A 29 6.883 -2.999 7.450 1.00 62.33 C ATOM 490 CG GLN A 29 7.686 -1.881 6.737 1.00 42.23 C ATOM 491 CD GLN A 29 8.859 -2.383 5.883 1.00 4.45 C ATOM 492 OE1 GLN A 29 9.498 -3.387 6.191 1.00 14.35 O ATOM 493 NE2 GLN A 29 9.140 -1.691 4.791 1.00 62.43 N ATOM 0 H GLN A 29 5.020 -2.593 5.750 1.00 41.52 H new ATOM 0 HA GLN A 29 7.132 -4.598 6.008 1.00 44.54 H new ATOM 0 HB2 GLN A 29 6.061 -2.543 8.002 1.00 62.33 H new ATOM 0 HB3 GLN A 29 7.530 -3.482 8.182 1.00 62.33 H new ATOM 0 HG2 GLN A 29 7.007 -1.313 6.101 1.00 42.23 H new ATOM 0 HG3 GLN A 29 8.070 -1.191 7.489 1.00 42.23 H new ATOM 0 HE21 GLN A 29 8.594 -0.861 4.558 1.00 62.43 H new ATOM 0 HE22 GLN A 29 9.903 -1.987 4.182 1.00 62.43 H new ATOM 502 N LYS A 30 4.159 -5.088 7.270 1.00 35.14 N ATOM 503 CA LYS A 30 3.294 -6.203 7.752 1.00 14.33 C ATOM 504 C LYS A 30 3.496 -7.430 6.835 1.00 72.05 C ATOM 505 O LYS A 30 3.831 -8.531 7.288 1.00 12.24 O ATOM 506 CB LYS A 30 1.776 -5.832 7.731 1.00 3.35 C ATOM 507 CG LYS A 30 1.353 -4.632 8.601 1.00 62.33 C ATOM 508 CD LYS A 30 -0.165 -4.331 8.471 1.00 52.35 C ATOM 509 CE LYS A 30 -0.604 -3.062 9.225 1.00 2.14 C ATOM 510 NZ LYS A 30 -2.070 -2.835 9.092 1.00 40.53 N ATOM 0 H LYS A 30 3.642 -4.279 6.926 1.00 35.14 H new ATOM 0 HA LYS A 30 3.582 -6.414 8.782 1.00 14.33 H new ATOM 0 HB2 LYS A 30 1.489 -5.625 6.700 1.00 3.35 H new ATOM 0 HB3 LYS A 30 1.206 -6.704 8.051 1.00 3.35 H new ATOM 0 HG2 LYS A 30 1.595 -4.836 9.644 1.00 62.33 H new ATOM 0 HG3 LYS A 30 1.924 -3.751 8.308 1.00 62.33 H new ATOM 0 HD2 LYS A 30 -0.417 -4.223 7.416 1.00 52.35 H new ATOM 0 HD3 LYS A 30 -0.730 -5.183 8.849 1.00 52.35 H new ATOM 0 HE2 LYS A 30 -0.342 -3.153 10.279 1.00 2.14 H new ATOM 0 HE3 LYS A 30 -0.063 -2.199 8.836 1.00 2.14 H new ATOM 0 HZ1 LYS A 30 -2.336 -1.973 9.610 1.00 40.53 H new ATOM 0 HZ2 LYS A 30 -2.314 -2.724 8.087 1.00 40.53 H new ATOM 0 HZ3 LYS A 30 -2.584 -3.649 9.486 1.00 40.53 H new ATOM 524 N THR A 31 3.286 -7.188 5.527 1.00 60.43 N ATOM 525 CA THR A 31 3.381 -8.202 4.466 1.00 24.10 C ATOM 526 C THR A 31 3.670 -7.529 3.107 1.00 3.53 C ATOM 527 O THR A 31 3.075 -6.504 2.765 1.00 52.20 O ATOM 528 CB THR A 31 2.085 -9.089 4.365 1.00 62.42 C ATOM 529 OG1 THR A 31 2.113 -9.905 3.170 1.00 22.31 O ATOM 530 CG2 THR A 31 0.790 -8.253 4.403 1.00 24.02 C ATOM 0 H THR A 31 3.041 -6.263 5.174 1.00 60.43 H new ATOM 0 HA THR A 31 4.206 -8.864 4.729 1.00 24.10 H new ATOM 0 HB THR A 31 2.081 -9.735 5.243 1.00 62.42 H new ATOM 0 HG1 THR A 31 1.300 -10.450 3.127 1.00 22.31 H new ATOM 0 HG21 THR A 31 -0.073 -8.915 4.330 1.00 24.02 H new ATOM 0 HG22 THR A 31 0.743 -7.698 5.340 1.00 24.02 H new ATOM 0 HG23 THR A 31 0.783 -7.555 3.566 1.00 24.02 H new ATOM 538 N HIS A 32 4.609 -8.113 2.344 1.00 3.11 N ATOM 539 CA HIS A 32 4.980 -7.625 0.990 1.00 61.22 C ATOM 540 C HIS A 32 3.868 -7.905 -0.055 1.00 54.20 C ATOM 541 O HIS A 32 3.834 -7.282 -1.123 1.00 40.15 O ATOM 542 CB HIS A 32 6.326 -8.259 0.550 1.00 21.10 C ATOM 543 CG HIS A 32 7.467 -7.906 1.466 1.00 53.34 C ATOM 544 ND1 HIS A 32 8.070 -8.813 2.309 1.00 13.04 N ATOM 545 CD2 HIS A 32 8.113 -6.732 1.667 1.00 52.22 C ATOM 546 CE1 HIS A 32 9.026 -8.222 2.987 1.00 22.33 C ATOM 547 NE2 HIS A 32 9.075 -6.963 2.615 1.00 64.54 N ATOM 0 H HIS A 32 5.135 -8.935 2.640 1.00 3.11 H new ATOM 0 HA HIS A 32 5.097 -6.543 1.044 1.00 61.22 H new ATOM 0 HB2 HIS A 32 6.217 -9.343 0.515 1.00 21.10 H new ATOM 0 HB3 HIS A 32 6.563 -7.930 -0.462 1.00 21.10 H new ATOM 0 HD2 HIS A 32 7.909 -5.793 1.174 1.00 52.22 H new ATOM 0 HE1 HIS A 32 9.662 -8.690 3.723 1.00 22.33 H new ATOM 0 HE2 HIS A 32 9.727 -6.266 2.975 1.00 64.54 H new ATOM 556 N TYR A 33 2.961 -8.837 0.283 1.00 24.31 N ATOM 557 CA TYR A 33 1.780 -9.202 -0.533 1.00 13.30 C ATOM 558 C TYR A 33 0.492 -9.189 0.346 1.00 63.34 C ATOM 559 O TYR A 33 0.007 -10.245 0.772 1.00 55.14 O ATOM 560 CB TYR A 33 2.017 -10.588 -1.228 1.00 71.34 C ATOM 561 CG TYR A 33 2.766 -11.632 -0.365 1.00 53.50 C ATOM 562 CD1 TYR A 33 2.106 -12.433 0.577 1.00 3.30 C ATOM 563 CD2 TYR A 33 4.151 -11.790 -0.481 1.00 34.23 C ATOM 564 CE1 TYR A 33 2.795 -13.333 1.363 1.00 11.43 C ATOM 565 CE2 TYR A 33 4.838 -12.694 0.300 1.00 23.40 C ATOM 566 CZ TYR A 33 4.156 -13.462 1.218 1.00 10.20 C ATOM 567 OH TYR A 33 4.844 -14.357 2.001 1.00 51.53 O ATOM 0 H TYR A 33 3.026 -9.372 1.149 1.00 24.31 H new ATOM 0 HA TYR A 33 1.636 -8.463 -1.322 1.00 13.30 H new ATOM 0 HB2 TYR A 33 1.051 -11.003 -1.517 1.00 71.34 H new ATOM 0 HB3 TYR A 33 2.581 -10.425 -2.146 1.00 71.34 H new ATOM 0 HD1 TYR A 33 1.036 -12.344 0.690 1.00 3.30 H new ATOM 0 HD2 TYR A 33 4.693 -11.191 -1.198 1.00 34.23 H new ATOM 0 HE1 TYR A 33 2.268 -13.934 2.089 1.00 11.43 H new ATOM 0 HE2 TYR A 33 5.907 -12.800 0.193 1.00 23.40 H new ATOM 0 HH TYR A 33 5.797 -14.326 1.773 1.00 51.53 H new ATOM 577 N PRO A 34 -0.066 -7.973 0.674 1.00 12.13 N ATOM 578 CA PRO A 34 -1.315 -7.861 1.474 1.00 50.14 C ATOM 579 C PRO A 34 -2.555 -8.392 0.720 1.00 1.42 C ATOM 580 O PRO A 34 -2.702 -8.160 -0.482 1.00 64.53 O ATOM 581 CB PRO A 34 -1.434 -6.330 1.764 1.00 74.43 C ATOM 582 CG PRO A 34 -0.081 -5.768 1.444 1.00 54.05 C ATOM 583 CD PRO A 34 0.458 -6.628 0.325 1.00 13.54 C ATOM 0 HA PRO A 34 -1.273 -8.466 2.380 1.00 50.14 H new ATOM 0 HB2 PRO A 34 -2.208 -5.871 1.149 1.00 74.43 H new ATOM 0 HB3 PRO A 34 -1.702 -6.145 2.804 1.00 74.43 H new ATOM 0 HG2 PRO A 34 -0.152 -4.724 1.138 1.00 54.05 H new ATOM 0 HG3 PRO A 34 0.574 -5.801 2.315 1.00 54.05 H new ATOM 0 HD2 PRO A 34 0.103 -6.295 -0.650 1.00 13.54 H new ATOM 0 HD3 PRO A 34 1.547 -6.613 0.290 1.00 13.54 H new ATOM 591 N ASP A 35 -3.442 -9.096 1.432 1.00 22.14 N ATOM 592 CA ASP A 35 -4.735 -9.551 0.881 1.00 71.32 C ATOM 593 C ASP A 35 -5.660 -8.356 0.534 1.00 73.55 C ATOM 594 O ASP A 35 -5.365 -7.200 0.879 1.00 4.21 O ATOM 595 CB ASP A 35 -5.436 -10.484 1.894 1.00 31.13 C ATOM 596 CG ASP A 35 -4.686 -11.803 2.120 1.00 23.13 C ATOM 597 OD1 ASP A 35 -3.637 -11.796 2.797 1.00 23.22 O ATOM 598 OD2 ASP A 35 -5.146 -12.857 1.630 1.00 74.33 O ATOM 0 H ASP A 35 -3.290 -9.368 2.403 1.00 22.14 H new ATOM 0 HA ASP A 35 -4.534 -10.096 -0.042 1.00 71.32 H new ATOM 0 HB2 ASP A 35 -5.538 -9.964 2.846 1.00 31.13 H new ATOM 0 HB3 ASP A 35 -6.444 -10.702 1.540 1.00 31.13 H new ATOM 603 N VAL A 36 -6.774 -8.660 -0.164 1.00 55.30 N ATOM 604 CA VAL A 36 -7.784 -7.651 -0.566 1.00 13.30 C ATOM 605 C VAL A 36 -8.244 -6.777 0.632 1.00 2.14 C ATOM 606 O VAL A 36 -8.188 -5.552 0.561 1.00 44.31 O ATOM 607 CB VAL A 36 -9.022 -8.328 -1.283 1.00 21.32 C ATOM 608 CG1 VAL A 36 -9.657 -9.463 -0.430 1.00 74.41 C ATOM 609 CG2 VAL A 36 -10.083 -7.278 -1.718 1.00 3.01 C ATOM 0 H VAL A 36 -7.001 -9.608 -0.465 1.00 55.30 H new ATOM 0 HA VAL A 36 -7.300 -6.988 -1.283 1.00 13.30 H new ATOM 0 HB VAL A 36 -8.635 -8.796 -2.188 1.00 21.32 H new ATOM 0 HG11 VAL A 36 -10.502 -9.893 -0.968 1.00 74.41 H new ATOM 0 HG12 VAL A 36 -8.913 -10.237 -0.243 1.00 74.41 H new ATOM 0 HG13 VAL A 36 -10.002 -9.055 0.520 1.00 74.41 H new ATOM 0 HG21 VAL A 36 -10.916 -7.783 -2.206 1.00 3.01 H new ATOM 0 HG22 VAL A 36 -10.447 -6.743 -0.841 1.00 3.01 H new ATOM 0 HG23 VAL A 36 -9.631 -6.570 -2.413 1.00 3.01 H new ATOM 619 N TYR A 37 -8.574 -7.438 1.755 1.00 12.41 N ATOM 620 CA TYR A 37 -9.157 -6.792 2.956 1.00 34.34 C ATOM 621 C TYR A 37 -8.174 -5.779 3.602 1.00 22.15 C ATOM 622 O TYR A 37 -8.576 -4.680 4.000 1.00 32.51 O ATOM 623 CB TYR A 37 -9.571 -7.890 3.979 1.00 41.24 C ATOM 624 CG TYR A 37 -10.637 -7.453 4.989 1.00 1.31 C ATOM 625 CD1 TYR A 37 -11.997 -7.585 4.686 1.00 11.53 C ATOM 626 CD2 TYR A 37 -10.300 -6.919 6.237 1.00 71.53 C ATOM 627 CE1 TYR A 37 -12.971 -7.207 5.585 1.00 51.23 C ATOM 628 CE2 TYR A 37 -11.277 -6.542 7.139 1.00 3.12 C ATOM 629 CZ TYR A 37 -12.610 -6.688 6.807 1.00 0.21 C ATOM 630 OH TYR A 37 -13.586 -6.316 7.704 1.00 51.42 O ATOM 0 H TYR A 37 -8.445 -8.444 1.861 1.00 12.41 H new ATOM 0 HA TYR A 37 -10.037 -6.227 2.651 1.00 34.34 H new ATOM 0 HB2 TYR A 37 -9.942 -8.756 3.432 1.00 41.24 H new ATOM 0 HB3 TYR A 37 -8.684 -8.213 4.524 1.00 41.24 H new ATOM 0 HD1 TYR A 37 -12.289 -7.991 3.729 1.00 11.53 H new ATOM 0 HD2 TYR A 37 -9.259 -6.799 6.500 1.00 71.53 H new ATOM 0 HE1 TYR A 37 -14.015 -7.318 5.331 1.00 51.23 H new ATOM 0 HE2 TYR A 37 -10.999 -6.135 8.100 1.00 3.12 H new ATOM 0 HH TYR A 37 -13.166 -5.970 8.519 1.00 51.42 H new ATOM 640 N ALA A 38 -6.884 -6.171 3.692 1.00 41.25 N ATOM 641 CA ALA A 38 -5.794 -5.291 4.201 1.00 44.01 C ATOM 642 C ALA A 38 -5.623 -4.022 3.329 1.00 73.23 C ATOM 643 O ALA A 38 -5.403 -2.919 3.845 1.00 21.13 O ATOM 644 CB ALA A 38 -4.466 -6.065 4.259 1.00 63.40 C ATOM 0 H ALA A 38 -6.564 -7.100 3.417 1.00 41.25 H new ATOM 0 HA ALA A 38 -6.075 -4.973 5.205 1.00 44.01 H new ATOM 0 HB1 ALA A 38 -3.679 -5.410 4.633 1.00 63.40 H new ATOM 0 HB2 ALA A 38 -4.572 -6.921 4.926 1.00 63.40 H new ATOM 0 HB3 ALA A 38 -4.204 -6.414 3.260 1.00 63.40 H new ATOM 650 N ARG A 39 -5.727 -4.205 2.003 1.00 42.20 N ATOM 651 CA ARG A 39 -5.608 -3.112 1.011 1.00 41.35 C ATOM 652 C ARG A 39 -6.899 -2.260 0.913 1.00 61.12 C ATOM 653 O ARG A 39 -6.850 -1.131 0.429 1.00 12.21 O ATOM 654 CB ARG A 39 -5.225 -3.702 -0.370 1.00 24.44 C ATOM 655 CG ARG A 39 -3.806 -4.318 -0.409 1.00 2.41 C ATOM 656 CD ARG A 39 -3.473 -4.975 -1.759 1.00 20.42 C ATOM 657 NE ARG A 39 -4.298 -6.173 -2.021 1.00 62.41 N ATOM 658 CZ ARG A 39 -4.830 -6.500 -3.180 1.00 53.41 C ATOM 659 NH1 ARG A 39 -4.804 -5.687 -4.190 1.00 72.51 N ATOM 660 NH2 ARG A 39 -5.439 -7.627 -3.300 1.00 63.13 N ATOM 0 H ARG A 39 -5.897 -5.118 1.582 1.00 42.20 H new ATOM 0 HA ARG A 39 -4.820 -2.439 1.348 1.00 41.35 H new ATOM 0 HB2 ARG A 39 -5.952 -4.467 -0.643 1.00 24.44 H new ATOM 0 HB3 ARG A 39 -5.292 -2.916 -1.122 1.00 24.44 H new ATOM 0 HG2 ARG A 39 -3.072 -3.540 -0.199 1.00 2.41 H new ATOM 0 HG3 ARG A 39 -3.717 -5.062 0.383 1.00 2.41 H new ATOM 0 HD2 ARG A 39 -3.624 -4.251 -2.560 1.00 20.42 H new ATOM 0 HD3 ARG A 39 -2.419 -5.252 -1.775 1.00 20.42 H new ATOM 0 HE ARG A 39 -4.470 -6.801 -1.236 1.00 62.41 H new ATOM 0 HH11 ARG A 39 -4.364 -4.771 -4.096 1.00 72.51 H new ATOM 0 HH12 ARG A 39 -5.223 -5.963 -5.078 1.00 72.51 H new ATOM 0 HH21 ARG A 39 -5.506 -8.258 -2.501 1.00 63.13 H new ATOM 0 HH22 ARG A 39 -5.855 -7.890 -4.194 1.00 63.13 H new ATOM 674 N GLU A 40 -8.049 -2.808 1.359 1.00 73.21 N ATOM 675 CA GLU A 40 -9.305 -2.022 1.504 1.00 33.23 C ATOM 676 C GLU A 40 -9.177 -1.014 2.665 1.00 23.32 C ATOM 677 O GLU A 40 -9.508 0.166 2.518 1.00 53.40 O ATOM 678 CB GLU A 40 -10.531 -2.946 1.739 1.00 54.01 C ATOM 679 CG GLU A 40 -10.858 -3.899 0.575 1.00 62.33 C ATOM 680 CD GLU A 40 -11.089 -3.170 -0.761 1.00 55.42 C ATOM 681 OE1 GLU A 40 -12.198 -2.622 -0.966 1.00 12.54 O ATOM 682 OE2 GLU A 40 -10.166 -3.125 -1.608 1.00 53.42 O ATOM 0 H GLU A 40 -8.140 -3.788 1.626 1.00 73.21 H new ATOM 0 HA GLU A 40 -9.464 -1.479 0.572 1.00 33.23 H new ATOM 0 HB2 GLU A 40 -10.354 -3.539 2.636 1.00 54.01 H new ATOM 0 HB3 GLU A 40 -11.404 -2.324 1.936 1.00 54.01 H new ATOM 0 HG2 GLU A 40 -10.041 -4.611 0.456 1.00 62.33 H new ATOM 0 HG3 GLU A 40 -11.749 -4.475 0.825 1.00 62.33 H new ATOM 689 N GLN A 41 -8.685 -1.515 3.820 1.00 62.11 N ATOM 690 CA GLN A 41 -8.371 -0.682 5.009 1.00 20.00 C ATOM 691 C GLN A 41 -7.363 0.437 4.645 1.00 34.21 C ATOM 692 O GLN A 41 -7.594 1.611 4.938 1.00 71.22 O ATOM 693 CB GLN A 41 -7.787 -1.569 6.148 1.00 23.53 C ATOM 694 CG GLN A 41 -8.737 -2.674 6.656 1.00 63.23 C ATOM 695 CD GLN A 41 -8.110 -3.587 7.723 1.00 43.10 C ATOM 696 OE1 GLN A 41 -6.900 -3.818 7.733 1.00 34.15 O ATOM 697 NE2 GLN A 41 -8.922 -4.121 8.620 1.00 53.10 N ATOM 0 H GLN A 41 -8.493 -2.507 3.957 1.00 62.11 H new ATOM 0 HA GLN A 41 -9.295 -0.219 5.354 1.00 20.00 H new ATOM 0 HB2 GLN A 41 -6.868 -2.034 5.793 1.00 23.53 H new ATOM 0 HB3 GLN A 41 -7.516 -0.928 6.987 1.00 23.53 H new ATOM 0 HG2 GLN A 41 -9.632 -2.209 7.069 1.00 63.23 H new ATOM 0 HG3 GLN A 41 -9.055 -3.284 5.811 1.00 63.23 H new ATOM 0 HE21 GLN A 41 -9.920 -3.915 8.591 1.00 53.10 H new ATOM 0 HE22 GLN A 41 -8.550 -4.739 9.341 1.00 53.10 H new ATOM 706 N LEU A 42 -6.277 0.036 3.964 1.00 4.35 N ATOM 707 CA LEU A 42 -5.194 0.942 3.512 1.00 10.43 C ATOM 708 C LEU A 42 -5.712 2.030 2.527 1.00 3.02 C ATOM 709 O LEU A 42 -5.411 3.216 2.698 1.00 75.02 O ATOM 710 CB LEU A 42 -4.061 0.089 2.863 1.00 13.30 C ATOM 711 CG LEU A 42 -2.837 0.857 2.262 1.00 62.21 C ATOM 712 CD1 LEU A 42 -2.186 1.802 3.293 1.00 74.45 C ATOM 713 CD2 LEU A 42 -1.803 -0.136 1.671 1.00 1.23 C ATOM 0 H LEU A 42 -6.119 -0.938 3.706 1.00 4.35 H new ATOM 0 HA LEU A 42 -4.802 1.476 4.378 1.00 10.43 H new ATOM 0 HB2 LEU A 42 -3.687 -0.604 3.617 1.00 13.30 H new ATOM 0 HB3 LEU A 42 -4.504 -0.512 2.069 1.00 13.30 H new ATOM 0 HG LEU A 42 -3.208 1.484 1.451 1.00 62.21 H new ATOM 0 HD11 LEU A 42 -1.341 2.315 2.834 1.00 74.45 H new ATOM 0 HD12 LEU A 42 -2.919 2.537 3.626 1.00 74.45 H new ATOM 0 HD13 LEU A 42 -1.838 1.223 4.148 1.00 74.45 H new ATOM 0 HD21 LEU A 42 -0.960 0.419 1.259 1.00 1.23 H new ATOM 0 HD22 LEU A 42 -1.449 -0.803 2.457 1.00 1.23 H new ATOM 0 HD23 LEU A 42 -2.272 -0.723 0.881 1.00 1.23 H new ATOM 725 N ALA A 43 -6.515 1.611 1.528 1.00 44.41 N ATOM 726 CA ALA A 43 -7.052 2.517 0.472 1.00 34.41 C ATOM 727 C ALA A 43 -8.026 3.584 1.042 1.00 10.22 C ATOM 728 O ALA A 43 -8.108 4.697 0.524 1.00 21.24 O ATOM 729 CB ALA A 43 -7.743 1.689 -0.627 1.00 13.53 C ATOM 0 H ALA A 43 -6.813 0.641 1.424 1.00 44.41 H new ATOM 0 HA ALA A 43 -6.207 3.058 0.046 1.00 34.41 H new ATOM 0 HB1 ALA A 43 -8.133 2.357 -1.395 1.00 13.53 H new ATOM 0 HB2 ALA A 43 -7.022 1.004 -1.074 1.00 13.53 H new ATOM 0 HB3 ALA A 43 -8.564 1.119 -0.191 1.00 13.53 H new ATOM 735 N MET A 44 -8.764 3.222 2.111 1.00 75.01 N ATOM 736 CA MET A 44 -9.690 4.154 2.806 1.00 61.44 C ATOM 737 C MET A 44 -8.921 5.169 3.694 1.00 5.14 C ATOM 738 O MET A 44 -9.215 6.370 3.655 1.00 73.11 O ATOM 739 CB MET A 44 -10.722 3.376 3.663 1.00 73.34 C ATOM 740 CG MET A 44 -11.703 2.505 2.863 1.00 33.00 C ATOM 741 SD MET A 44 -12.901 1.662 3.921 1.00 3.20 S ATOM 742 CE MET A 44 -13.787 3.041 4.664 1.00 44.40 C ATOM 0 H MET A 44 -8.740 2.287 2.517 1.00 75.01 H new ATOM 0 HA MET A 44 -10.222 4.711 2.035 1.00 61.44 H new ATOM 0 HB2 MET A 44 -10.183 2.740 4.365 1.00 73.34 H new ATOM 0 HB3 MET A 44 -11.293 4.091 4.255 1.00 73.34 H new ATOM 0 HG2 MET A 44 -12.234 3.128 2.144 1.00 33.00 H new ATOM 0 HG3 MET A 44 -11.144 1.764 2.291 1.00 33.00 H new ATOM 0 HE1 MET A 44 -14.733 2.687 5.073 1.00 44.40 H new ATOM 0 HE2 MET A 44 -13.185 3.472 5.464 1.00 44.40 H new ATOM 0 HE3 MET A 44 -13.980 3.800 3.906 1.00 44.40 H new ATOM 752 N ARG A 45 -7.938 4.672 4.486 1.00 72.24 N ATOM 753 CA ARG A 45 -7.080 5.521 5.366 1.00 14.33 C ATOM 754 C ARG A 45 -6.358 6.616 4.548 1.00 20.44 C ATOM 755 O ARG A 45 -6.497 7.810 4.817 1.00 31.14 O ATOM 756 CB ARG A 45 -6.024 4.648 6.102 1.00 12.21 C ATOM 757 CG ARG A 45 -6.595 3.656 7.140 1.00 3.20 C ATOM 758 CD ARG A 45 -5.502 2.742 7.722 1.00 23.23 C ATOM 759 NE ARG A 45 -6.013 1.815 8.749 1.00 12.53 N ATOM 760 CZ ARG A 45 -5.267 1.149 9.603 1.00 75.35 C ATOM 761 NH1 ARG A 45 -3.970 1.212 9.569 1.00 1.50 N ATOM 762 NH2 ARG A 45 -5.833 0.413 10.497 1.00 24.44 N ATOM 0 H ARG A 45 -7.715 3.678 4.536 1.00 72.24 H new ATOM 0 HA ARG A 45 -7.729 6.000 6.099 1.00 14.33 H new ATOM 0 HB2 ARG A 45 -5.460 4.085 5.358 1.00 12.21 H new ATOM 0 HB3 ARG A 45 -5.318 5.308 6.605 1.00 12.21 H new ATOM 0 HG2 ARG A 45 -7.073 4.211 7.948 1.00 3.20 H new ATOM 0 HG3 ARG A 45 -7.368 3.046 6.672 1.00 3.20 H new ATOM 0 HD2 ARG A 45 -5.049 2.167 6.914 1.00 23.23 H new ATOM 0 HD3 ARG A 45 -4.714 3.358 8.156 1.00 23.23 H new ATOM 0 HE ARG A 45 -7.023 1.680 8.801 1.00 12.53 H new ATOM 0 HH11 ARG A 45 -3.506 1.789 8.867 1.00 1.50 H new ATOM 0 HH12 ARG A 45 -3.416 0.685 10.244 1.00 1.50 H new ATOM 0 HH21 ARG A 45 -6.850 0.351 10.537 1.00 24.44 H new ATOM 0 HH22 ARG A 45 -5.264 -0.108 11.164 1.00 24.44 H new ATOM 776 N THR A 46 -5.615 6.175 3.524 1.00 64.30 N ATOM 777 CA THR A 46 -4.864 7.068 2.616 1.00 65.33 C ATOM 778 C THR A 46 -5.796 7.789 1.609 1.00 44.31 C ATOM 779 O THR A 46 -5.364 8.714 0.923 1.00 72.44 O ATOM 780 CB THR A 46 -3.778 6.267 1.822 1.00 1.24 C ATOM 781 OG1 THR A 46 -4.405 5.258 1.002 1.00 13.14 O ATOM 782 CG2 THR A 46 -2.747 5.603 2.754 1.00 20.23 C ATOM 0 H THR A 46 -5.514 5.186 3.297 1.00 64.30 H new ATOM 0 HA THR A 46 -4.384 7.819 3.243 1.00 65.33 H new ATOM 0 HB THR A 46 -3.248 6.982 1.193 1.00 1.24 H new ATOM 0 HG1 THR A 46 -4.757 4.544 1.574 1.00 13.14 H new ATOM 0 HG21 THR A 46 -2.014 5.059 2.158 1.00 20.23 H new ATOM 0 HG22 THR A 46 -2.240 6.369 3.341 1.00 20.23 H new ATOM 0 HG23 THR A 46 -3.256 4.910 3.424 1.00 20.23 H new ATOM 790 N ASP A 47 -7.063 7.315 1.494 1.00 41.22 N ATOM 791 CA ASP A 47 -8.085 7.871 0.566 1.00 60.31 C ATOM 792 C ASP A 47 -7.653 7.710 -0.932 1.00 54.33 C ATOM 793 O ASP A 47 -8.220 8.322 -1.840 1.00 73.43 O ATOM 794 CB ASP A 47 -8.418 9.344 0.972 1.00 40.22 C ATOM 795 CG ASP A 47 -9.571 9.970 0.166 1.00 31.55 C ATOM 796 OD1 ASP A 47 -10.732 9.548 0.355 1.00 71.32 O ATOM 797 OD2 ASP A 47 -9.315 10.876 -0.668 1.00 53.54 O ATOM 0 H ASP A 47 -7.408 6.530 2.047 1.00 41.22 H new ATOM 0 HA ASP A 47 -9.008 7.298 0.655 1.00 60.31 H new ATOM 0 HB2 ASP A 47 -8.673 9.369 2.031 1.00 40.22 H new ATOM 0 HB3 ASP A 47 -7.525 9.956 0.845 1.00 40.22 H new ATOM 802 N LEU A 48 -6.680 6.821 -1.178 1.00 42.33 N ATOM 803 CA LEU A 48 -6.158 6.537 -2.528 1.00 71.31 C ATOM 804 C LEU A 48 -7.007 5.450 -3.211 1.00 33.22 C ATOM 805 O LEU A 48 -7.688 4.667 -2.542 1.00 71.45 O ATOM 806 CB LEU A 48 -4.682 6.052 -2.438 1.00 43.34 C ATOM 807 CG LEU A 48 -3.649 7.049 -1.825 1.00 64.33 C ATOM 808 CD1 LEU A 48 -2.259 6.381 -1.705 1.00 32.21 C ATOM 809 CD2 LEU A 48 -3.585 8.375 -2.620 1.00 24.22 C ATOM 0 H LEU A 48 -6.229 6.275 -0.444 1.00 42.33 H new ATOM 0 HA LEU A 48 -6.206 7.454 -3.116 1.00 71.31 H new ATOM 0 HB2 LEU A 48 -4.661 5.136 -1.848 1.00 43.34 H new ATOM 0 HB3 LEU A 48 -4.348 5.792 -3.442 1.00 43.34 H new ATOM 0 HG LEU A 48 -3.986 7.308 -0.821 1.00 64.33 H new ATOM 0 HD11 LEU A 48 -1.551 7.090 -1.276 1.00 32.21 H new ATOM 0 HD12 LEU A 48 -2.331 5.505 -1.061 1.00 32.21 H new ATOM 0 HD13 LEU A 48 -1.915 6.077 -2.694 1.00 32.21 H new ATOM 0 HD21 LEU A 48 -2.854 9.040 -2.160 1.00 24.22 H new ATOM 0 HD22 LEU A 48 -3.290 8.168 -3.649 1.00 24.22 H new ATOM 0 HD23 LEU A 48 -4.565 8.852 -2.612 1.00 24.22 H new ATOM 821 N THR A 49 -6.971 5.414 -4.551 1.00 15.13 N ATOM 822 CA THR A 49 -7.510 4.278 -5.321 1.00 34.10 C ATOM 823 C THR A 49 -6.640 3.028 -5.050 1.00 24.03 C ATOM 824 O THR A 49 -5.414 3.143 -4.933 1.00 12.11 O ATOM 825 CB THR A 49 -7.508 4.595 -6.854 1.00 74.11 C ATOM 826 OG1 THR A 49 -8.201 5.828 -7.100 1.00 72.45 O ATOM 827 CG2 THR A 49 -8.157 3.480 -7.693 1.00 2.11 C ATOM 0 H THR A 49 -6.575 6.157 -5.126 1.00 15.13 H new ATOM 0 HA THR A 49 -8.538 4.096 -5.009 1.00 34.10 H new ATOM 0 HB THR A 49 -6.464 4.674 -7.157 1.00 74.11 H new ATOM 0 HG1 THR A 49 -8.194 6.021 -8.061 1.00 72.45 H new ATOM 0 HG21 THR A 49 -8.127 3.754 -8.748 1.00 2.11 H new ATOM 0 HG22 THR A 49 -7.611 2.548 -7.545 1.00 2.11 H new ATOM 0 HG23 THR A 49 -9.193 3.347 -7.382 1.00 2.11 H new ATOM 835 N GLU A 50 -7.266 1.846 -4.969 1.00 24.11 N ATOM 836 CA GLU A 50 -6.547 0.589 -4.676 1.00 31.10 C ATOM 837 C GLU A 50 -5.569 0.251 -5.835 1.00 33.12 C ATOM 838 O GLU A 50 -4.466 -0.227 -5.599 1.00 2.12 O ATOM 839 CB GLU A 50 -7.563 -0.559 -4.402 1.00 3.05 C ATOM 840 CG GLU A 50 -7.038 -1.743 -3.548 1.00 53.45 C ATOM 841 CD GLU A 50 -5.935 -2.595 -4.214 1.00 32.55 C ATOM 842 OE1 GLU A 50 -6.222 -3.260 -5.236 1.00 70.22 O ATOM 843 OE2 GLU A 50 -4.782 -2.611 -3.720 1.00 34.25 O ATOM 0 H GLU A 50 -8.271 1.729 -5.102 1.00 24.11 H new ATOM 0 HA GLU A 50 -5.948 0.711 -3.773 1.00 31.10 H new ATOM 0 HB2 GLU A 50 -8.434 -0.135 -3.902 1.00 3.05 H new ATOM 0 HB3 GLU A 50 -7.905 -0.951 -5.360 1.00 3.05 H new ATOM 0 HG2 GLU A 50 -6.653 -1.349 -2.608 1.00 53.45 H new ATOM 0 HG3 GLU A 50 -7.878 -2.393 -3.301 1.00 53.45 H new ATOM 850 N ALA A 51 -5.976 0.558 -7.079 1.00 21.14 N ATOM 851 CA ALA A 51 -5.105 0.434 -8.275 1.00 14.10 C ATOM 852 C ALA A 51 -3.831 1.318 -8.169 1.00 14.25 C ATOM 853 O ALA A 51 -2.757 0.930 -8.639 1.00 34.53 O ATOM 854 CB ALA A 51 -5.908 0.791 -9.533 1.00 20.41 C ATOM 0 H ALA A 51 -6.914 0.899 -7.290 1.00 21.14 H new ATOM 0 HA ALA A 51 -4.766 -0.600 -8.338 1.00 14.10 H new ATOM 0 HB1 ALA A 51 -5.268 0.700 -10.411 1.00 20.41 H new ATOM 0 HB2 ALA A 51 -6.755 0.112 -9.629 1.00 20.41 H new ATOM 0 HB3 ALA A 51 -6.272 1.815 -9.454 1.00 20.41 H new ATOM 860 N ARG A 52 -3.972 2.499 -7.535 1.00 71.15 N ATOM 861 CA ARG A 52 -2.845 3.434 -7.272 1.00 73.42 C ATOM 862 C ARG A 52 -1.913 2.885 -6.156 1.00 63.21 C ATOM 863 O ARG A 52 -0.686 3.044 -6.219 1.00 35.45 O ATOM 864 CB ARG A 52 -3.407 4.827 -6.891 1.00 71.33 C ATOM 865 CG ARG A 52 -2.350 5.934 -6.701 1.00 3.03 C ATOM 866 CD ARG A 52 -2.987 7.293 -6.362 1.00 55.20 C ATOM 867 NE ARG A 52 -1.977 8.358 -6.250 1.00 45.40 N ATOM 868 CZ ARG A 52 -2.224 9.615 -5.960 1.00 55.24 C ATOM 869 NH1 ARG A 52 -3.437 10.040 -5.762 1.00 12.23 N ATOM 870 NH2 ARG A 52 -1.241 10.447 -5.890 1.00 11.34 N ATOM 0 H ARG A 52 -4.869 2.838 -7.188 1.00 71.15 H new ATOM 0 HA ARG A 52 -2.246 3.529 -8.178 1.00 73.42 H new ATOM 0 HB2 ARG A 52 -4.105 5.143 -7.666 1.00 71.33 H new ATOM 0 HB3 ARG A 52 -3.978 4.730 -5.968 1.00 71.33 H new ATOM 0 HG2 ARG A 52 -1.665 5.647 -5.904 1.00 3.03 H new ATOM 0 HG3 ARG A 52 -1.758 6.029 -7.611 1.00 3.03 H new ATOM 0 HD2 ARG A 52 -3.710 7.558 -7.133 1.00 55.20 H new ATOM 0 HD3 ARG A 52 -3.536 7.213 -5.424 1.00 55.20 H new ATOM 0 HE ARG A 52 -1.004 8.098 -6.411 1.00 45.40 H new ATOM 0 HH11 ARG A 52 -4.222 9.392 -5.831 1.00 12.23 H new ATOM 0 HH12 ARG A 52 -3.603 11.021 -5.538 1.00 12.23 H new ATOM 0 HH21 ARG A 52 -0.288 10.126 -6.059 1.00 11.34 H new ATOM 0 HH22 ARG A 52 -1.417 11.426 -5.666 1.00 11.34 H new ATOM 884 N VAL A 53 -2.523 2.244 -5.137 1.00 20.33 N ATOM 885 CA VAL A 53 -1.793 1.505 -4.073 1.00 23.14 C ATOM 886 C VAL A 53 -0.957 0.349 -4.691 1.00 12.41 C ATOM 887 O VAL A 53 0.203 0.131 -4.318 1.00 21.12 O ATOM 888 CB VAL A 53 -2.806 0.942 -2.995 1.00 5.43 C ATOM 889 CG1 VAL A 53 -2.113 0.011 -1.967 1.00 32.21 C ATOM 890 CG2 VAL A 53 -3.546 2.106 -2.279 1.00 62.30 C ATOM 0 H VAL A 53 -3.537 2.221 -5.024 1.00 20.33 H new ATOM 0 HA VAL A 53 -1.112 2.197 -3.577 1.00 23.14 H new ATOM 0 HB VAL A 53 -3.540 0.336 -3.527 1.00 5.43 H new ATOM 0 HG11 VAL A 53 -2.849 -0.350 -1.249 1.00 32.21 H new ATOM 0 HG12 VAL A 53 -1.667 -0.837 -2.487 1.00 32.21 H new ATOM 0 HG13 VAL A 53 -1.334 0.564 -1.442 1.00 32.21 H new ATOM 0 HG21 VAL A 53 -4.238 1.699 -1.542 1.00 62.30 H new ATOM 0 HG22 VAL A 53 -2.819 2.747 -1.779 1.00 62.30 H new ATOM 0 HG23 VAL A 53 -4.101 2.691 -3.013 1.00 62.30 H new ATOM 900 N GLN A 54 -1.560 -0.342 -5.681 1.00 74.34 N ATOM 901 CA GLN A 54 -0.897 -1.419 -6.459 1.00 23.14 C ATOM 902 C GLN A 54 0.364 -0.912 -7.196 1.00 2.03 C ATOM 903 O GLN A 54 1.344 -1.638 -7.291 1.00 62.12 O ATOM 904 CB GLN A 54 -1.883 -2.053 -7.487 1.00 11.02 C ATOM 905 CG GLN A 54 -3.045 -2.863 -6.879 1.00 13.14 C ATOM 906 CD GLN A 54 -2.583 -4.089 -6.086 1.00 51.55 C ATOM 907 OE1 GLN A 54 -2.418 -5.166 -6.637 1.00 74.13 O ATOM 908 NE2 GLN A 54 -2.395 -3.942 -4.787 1.00 62.32 N ATOM 0 H GLN A 54 -2.524 -0.171 -5.967 1.00 74.34 H new ATOM 0 HA GLN A 54 -0.588 -2.178 -5.740 1.00 23.14 H new ATOM 0 HB2 GLN A 54 -2.301 -1.256 -8.102 1.00 11.02 H new ATOM 0 HB3 GLN A 54 -1.317 -2.705 -8.152 1.00 11.02 H new ATOM 0 HG2 GLN A 54 -3.627 -2.214 -6.224 1.00 13.14 H new ATOM 0 HG3 GLN A 54 -3.710 -3.187 -7.680 1.00 13.14 H new ATOM 0 HE21 GLN A 54 -2.540 -3.031 -4.351 1.00 62.32 H new ATOM 0 HE22 GLN A 54 -2.105 -4.739 -4.220 1.00 62.32 H new ATOM 917 N VAL A 55 0.324 0.329 -7.726 1.00 53.41 N ATOM 918 CA VAL A 55 1.494 0.947 -8.417 1.00 5.32 C ATOM 919 C VAL A 55 2.697 1.115 -7.447 1.00 55.11 C ATOM 920 O VAL A 55 3.841 0.808 -7.806 1.00 44.35 O ATOM 921 CB VAL A 55 1.145 2.348 -9.049 1.00 60.10 C ATOM 922 CG1 VAL A 55 2.361 2.958 -9.808 1.00 52.22 C ATOM 923 CG2 VAL A 55 -0.094 2.248 -9.968 1.00 3.30 C ATOM 0 H VAL A 55 -0.501 0.928 -7.693 1.00 53.41 H new ATOM 0 HA VAL A 55 1.765 0.263 -9.221 1.00 5.32 H new ATOM 0 HB VAL A 55 0.904 3.025 -8.229 1.00 60.10 H new ATOM 0 HG11 VAL A 55 2.080 3.923 -10.229 1.00 52.22 H new ATOM 0 HG12 VAL A 55 3.192 3.092 -9.116 1.00 52.22 H new ATOM 0 HG13 VAL A 55 2.663 2.286 -10.611 1.00 52.22 H new ATOM 0 HG21 VAL A 55 -0.313 3.228 -10.391 1.00 3.30 H new ATOM 0 HG22 VAL A 55 0.107 1.542 -10.774 1.00 3.30 H new ATOM 0 HG23 VAL A 55 -0.950 1.903 -9.388 1.00 3.30 H new ATOM 933 N TRP A 56 2.405 1.595 -6.220 1.00 40.01 N ATOM 934 CA TRP A 56 3.427 1.809 -5.161 1.00 25.40 C ATOM 935 C TRP A 56 4.092 0.462 -4.764 1.00 23.53 C ATOM 936 O TRP A 56 5.325 0.359 -4.694 1.00 14.33 O ATOM 937 CB TRP A 56 2.773 2.483 -3.918 1.00 4.33 C ATOM 938 CG TRP A 56 3.756 2.987 -2.871 1.00 31.45 C ATOM 939 CD1 TRP A 56 4.306 4.241 -2.799 1.00 12.13 C ATOM 940 CD2 TRP A 56 4.308 2.253 -1.760 1.00 63.45 C ATOM 941 NE1 TRP A 56 5.128 4.334 -1.708 1.00 61.45 N ATOM 942 CE2 TRP A 56 5.156 3.129 -1.063 1.00 33.03 C ATOM 943 CE3 TRP A 56 4.166 0.942 -1.291 1.00 42.12 C ATOM 944 CZ2 TRP A 56 5.852 2.744 0.075 1.00 25.32 C ATOM 945 CZ3 TRP A 56 4.857 0.558 -0.162 1.00 0.14 C ATOM 946 CH2 TRP A 56 5.692 1.455 0.510 1.00 33.30 C ATOM 0 H TRP A 56 1.459 1.846 -5.931 1.00 40.01 H new ATOM 0 HA TRP A 56 4.202 2.469 -5.551 1.00 25.40 H new ATOM 0 HB2 TRP A 56 2.163 3.321 -4.256 1.00 4.33 H new ATOM 0 HB3 TRP A 56 2.099 1.767 -3.448 1.00 4.33 H new ATOM 0 HD1 TRP A 56 4.118 5.040 -3.501 1.00 12.13 H new ATOM 0 HE1 TRP A 56 5.638 5.170 -1.422 1.00 61.45 H new ATOM 0 HE3 TRP A 56 3.525 0.242 -1.806 1.00 42.12 H new ATOM 0 HZ2 TRP A 56 6.496 3.435 0.598 1.00 25.32 H new ATOM 0 HZ3 TRP A 56 4.752 -0.451 0.209 1.00 0.14 H new ATOM 0 HH2 TRP A 56 6.222 1.125 1.391 1.00 33.30 H new ATOM 957 N PHE A 57 3.248 -0.565 -4.522 1.00 14.11 N ATOM 958 CA PHE A 57 3.699 -1.923 -4.148 1.00 61.14 C ATOM 959 C PHE A 57 4.469 -2.626 -5.296 1.00 5.43 C ATOM 960 O PHE A 57 5.450 -3.293 -5.031 1.00 74.32 O ATOM 961 CB PHE A 57 2.499 -2.790 -3.652 1.00 33.15 C ATOM 962 CG PHE A 57 2.116 -2.535 -2.190 1.00 71.34 C ATOM 963 CD1 PHE A 57 1.419 -1.389 -1.809 1.00 45.35 C ATOM 964 CD2 PHE A 57 2.482 -3.436 -1.190 1.00 52.23 C ATOM 965 CE1 PHE A 57 1.105 -1.151 -0.483 1.00 55.44 C ATOM 966 CE2 PHE A 57 2.173 -3.193 0.133 1.00 51.41 C ATOM 967 CZ PHE A 57 1.482 -2.056 0.489 1.00 62.23 C ATOM 0 H PHE A 57 2.234 -0.475 -4.581 1.00 14.11 H new ATOM 0 HA PHE A 57 4.403 -1.813 -3.323 1.00 61.14 H new ATOM 0 HB2 PHE A 57 1.634 -2.592 -4.285 1.00 33.15 H new ATOM 0 HB3 PHE A 57 2.749 -3.844 -3.774 1.00 33.15 H new ATOM 0 HD1 PHE A 57 1.119 -0.675 -2.562 1.00 45.35 H new ATOM 0 HD2 PHE A 57 3.015 -4.337 -1.455 1.00 52.23 H new ATOM 0 HE1 PHE A 57 0.565 -0.257 -0.208 1.00 55.44 H new ATOM 0 HE2 PHE A 57 2.475 -3.898 0.893 1.00 51.41 H new ATOM 0 HZ PHE A 57 1.236 -1.873 1.525 1.00 62.23 H new ATOM 977 N GLN A 58 4.046 -2.452 -6.564 1.00 40.54 N ATOM 978 CA GLN A 58 4.767 -3.022 -7.747 1.00 41.41 C ATOM 979 C GLN A 58 6.146 -2.359 -7.936 1.00 51.34 C ATOM 980 O GLN A 58 7.124 -3.031 -8.271 1.00 44.12 O ATOM 981 CB GLN A 58 3.946 -2.840 -9.049 1.00 42.15 C ATOM 982 CG GLN A 58 2.722 -3.758 -9.178 1.00 41.00 C ATOM 983 CD GLN A 58 1.930 -3.478 -10.454 1.00 4.44 C ATOM 984 OE1 GLN A 58 2.168 -4.077 -11.501 1.00 43.42 O ATOM 985 NE2 GLN A 58 1.012 -2.536 -10.391 1.00 54.23 N ATOM 0 H GLN A 58 3.209 -1.922 -6.808 1.00 40.54 H new ATOM 0 HA GLN A 58 4.901 -4.085 -7.549 1.00 41.41 H new ATOM 0 HB2 GLN A 58 3.612 -1.804 -9.108 1.00 42.15 H new ATOM 0 HB3 GLN A 58 4.602 -3.013 -9.902 1.00 42.15 H new ATOM 0 HG2 GLN A 58 3.047 -4.798 -9.174 1.00 41.00 H new ATOM 0 HG3 GLN A 58 2.074 -3.623 -8.312 1.00 41.00 H new ATOM 0 HE21 GLN A 58 0.835 -2.055 -9.509 1.00 54.23 H new ATOM 0 HE22 GLN A 58 0.478 -2.288 -11.224 1.00 54.23 H new ATOM 994 N ASN A 59 6.181 -1.030 -7.732 1.00 64.35 N ATOM 995 CA ASN A 59 7.415 -0.217 -7.816 1.00 34.21 C ATOM 996 C ASN A 59 8.470 -0.767 -6.814 1.00 32.42 C ATOM 997 O ASN A 59 9.650 -0.944 -7.149 1.00 11.50 O ATOM 998 CB ASN A 59 7.079 1.273 -7.503 1.00 2.25 C ATOM 999 CG ASN A 59 8.098 2.261 -8.077 1.00 75.53 C ATOM 1000 OD1 ASN A 59 9.120 2.550 -7.465 1.00 15.12 O ATOM 1001 ND2 ASN A 59 7.814 2.799 -9.251 1.00 11.41 N ATOM 0 H ASN A 59 5.351 -0.483 -7.503 1.00 64.35 H new ATOM 0 HA ASN A 59 7.829 -0.276 -8.823 1.00 34.21 H new ATOM 0 HB2 ASN A 59 6.092 1.507 -7.903 1.00 2.25 H new ATOM 0 HB3 ASN A 59 7.024 1.406 -6.423 1.00 2.25 H new ATOM 0 HD21 ASN A 59 8.453 3.474 -9.671 1.00 11.41 H new ATOM 0 HD22 ASN A 59 6.956 2.539 -9.737 1.00 11.41 H new ATOM 1008 N ARG A 60 7.987 -1.074 -5.594 1.00 10.24 N ATOM 1009 CA ARG A 60 8.774 -1.723 -4.530 1.00 4.03 C ATOM 1010 C ARG A 60 9.218 -3.153 -4.922 1.00 0.11 C ATOM 1011 O ARG A 60 10.405 -3.447 -4.907 1.00 51.11 O ATOM 1012 CB ARG A 60 7.941 -1.763 -3.218 1.00 40.04 C ATOM 1013 CG ARG A 60 7.802 -0.407 -2.514 1.00 70.14 C ATOM 1014 CD ARG A 60 9.170 0.163 -2.113 1.00 73.25 C ATOM 1015 NE ARG A 60 9.058 1.451 -1.414 1.00 5.43 N ATOM 1016 CZ ARG A 60 9.189 1.618 -0.119 1.00 12.10 C ATOM 1017 NH1 ARG A 60 9.323 0.598 0.676 1.00 11.42 N ATOM 1018 NH2 ARG A 60 9.173 2.809 0.379 1.00 54.45 N ATOM 0 H ARG A 60 7.026 -0.875 -5.317 1.00 10.24 H new ATOM 0 HA ARG A 60 9.679 -1.134 -4.378 1.00 4.03 H new ATOM 0 HB2 ARG A 60 6.946 -2.144 -3.446 1.00 40.04 H new ATOM 0 HB3 ARG A 60 8.404 -2.470 -2.530 1.00 40.04 H new ATOM 0 HG2 ARG A 60 7.293 0.296 -3.174 1.00 70.14 H new ATOM 0 HG3 ARG A 60 7.179 -0.519 -1.626 1.00 70.14 H new ATOM 0 HD2 ARG A 60 9.684 -0.552 -1.471 1.00 73.25 H new ATOM 0 HD3 ARG A 60 9.784 0.289 -3.005 1.00 73.25 H new ATOM 0 HE ARG A 60 8.864 2.278 -1.978 1.00 5.43 H new ATOM 0 HH11 ARG A 60 9.327 -0.348 0.295 1.00 11.42 H new ATOM 0 HH12 ARG A 60 9.424 0.744 1.680 1.00 11.42 H new ATOM 0 HH21 ARG A 60 9.059 3.616 -0.234 1.00 54.45 H new ATOM 0 HH22 ARG A 60 9.275 2.942 1.385 1.00 54.45 H new ATOM 1032 N ARG A 61 8.243 -4.008 -5.304 1.00 15.44 N ATOM 1033 CA ARG A 61 8.461 -5.455 -5.605 1.00 50.41 C ATOM 1034 C ARG A 61 9.433 -5.668 -6.781 1.00 41.44 C ATOM 1035 O ARG A 61 10.084 -6.694 -6.849 1.00 1.45 O ATOM 1036 CB ARG A 61 7.113 -6.177 -5.914 1.00 13.14 C ATOM 1037 CG ARG A 61 6.145 -6.280 -4.710 1.00 14.23 C ATOM 1038 CD ARG A 61 4.759 -6.830 -5.109 1.00 60.14 C ATOM 1039 NE ARG A 61 3.798 -6.768 -3.993 1.00 14.52 N ATOM 1040 CZ ARG A 61 2.490 -6.848 -4.113 1.00 13.33 C ATOM 1041 NH1 ARG A 61 1.926 -7.011 -5.271 1.00 70.11 N ATOM 1042 NH2 ARG A 61 1.762 -6.778 -3.055 1.00 71.43 N ATOM 0 H ARG A 61 7.271 -3.718 -5.415 1.00 15.44 H new ATOM 0 HA ARG A 61 8.907 -5.888 -4.710 1.00 50.41 H new ATOM 0 HB2 ARG A 61 6.610 -5.648 -6.723 1.00 13.14 H new ATOM 0 HB3 ARG A 61 7.329 -7.182 -6.276 1.00 13.14 H new ATOM 0 HG2 ARG A 61 6.584 -6.927 -3.950 1.00 14.23 H new ATOM 0 HG3 ARG A 61 6.025 -5.295 -4.259 1.00 14.23 H new ATOM 0 HD2 ARG A 61 4.372 -6.259 -5.953 1.00 60.14 H new ATOM 0 HD3 ARG A 61 4.861 -7.863 -5.443 1.00 60.14 H new ATOM 0 HE ARG A 61 4.177 -6.654 -3.053 1.00 14.52 H new ATOM 0 HH11 ARG A 61 2.499 -7.080 -6.112 1.00 70.11 H new ATOM 0 HH12 ARG A 61 0.910 -7.070 -5.340 1.00 70.11 H new ATOM 0 HH21 ARG A 61 2.200 -6.662 -2.141 1.00 71.43 H new ATOM 0 HH22 ARG A 61 0.747 -6.838 -3.130 1.00 71.43 H new ATOM 1056 N ALA A 62 9.505 -4.689 -7.701 1.00 63.54 N ATOM 1057 CA ALA A 62 10.455 -4.716 -8.841 1.00 5.33 C ATOM 1058 C ALA A 62 11.931 -4.728 -8.348 1.00 44.50 C ATOM 1059 O ALA A 62 12.756 -5.517 -8.824 1.00 2.50 O ATOM 1060 CB ALA A 62 10.200 -3.510 -9.768 1.00 61.24 C ATOM 0 H ALA A 62 8.912 -3.859 -7.681 1.00 63.54 H new ATOM 0 HA ALA A 62 10.289 -5.635 -9.402 1.00 5.33 H new ATOM 0 HB1 ALA A 62 10.901 -3.537 -10.602 1.00 61.24 H new ATOM 0 HB2 ALA A 62 9.180 -3.554 -10.150 1.00 61.24 H new ATOM 0 HB3 ALA A 62 10.338 -2.585 -9.208 1.00 61.24 H new