USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=11 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 54 GLN : amide:sc= 1.12 K(o=0.92,f=-8.2!) USER MOD Set 1.2: A 58 GLN :FLIP amide:sc= -0.2 F(o=-0.44,f=0.92) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -100:sc= 0.0703 USER MOD Single : A 20 GLN : amide:sc= 0.65 K(o=0.65,f=-4.5!) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= -0.0488 (180deg=-0.312) USER MOD Single : A 29 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.23) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -132:sc= 0.484 USER MOD Single : A 32 HIS : no HD1:sc= -0.13 X(o=-0.13,f=0.014) 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=-0.00532 K(o=-0.0053,f=-2.2!) USER MOD Single : A 44 MET CE :methyl 142:sc= -0.039 (180deg=-2.22!) USER MOD Single : A 46 THR OG1 : rot -76:sc= 1.02 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.446 X(o=-0.45,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 261 N PHE A 16 2.357 10.519 -4.261 1.00 32.33 N ATOM 262 CA PHE A 16 1.930 10.245 -2.868 1.00 23.24 C ATOM 263 C PHE A 16 2.419 11.351 -1.904 1.00 11.14 C ATOM 264 O PHE A 16 3.369 12.088 -2.205 1.00 31.21 O ATOM 265 CB PHE A 16 2.491 8.880 -2.400 1.00 71.42 C ATOM 266 CG PHE A 16 2.102 7.700 -3.284 1.00 23.35 C ATOM 267 CD1 PHE A 16 0.901 7.029 -3.086 1.00 22.23 C ATOM 268 CD2 PHE A 16 2.943 7.260 -4.308 1.00 43.43 C ATOM 269 CE1 PHE A 16 0.551 5.956 -3.880 1.00 55.45 C ATOM 270 CE2 PHE A 16 2.588 6.188 -5.103 1.00 74.51 C ATOM 271 CZ PHE A 16 1.391 5.537 -4.887 1.00 44.52 C ATOM 0 HA PHE A 16 0.840 10.224 -2.852 1.00 23.24 H new ATOM 0 HB2 PHE A 16 3.578 8.943 -2.358 1.00 71.42 H new ATOM 0 HB3 PHE A 16 2.144 8.687 -1.385 1.00 71.42 H new ATOM 0 HD1 PHE A 16 0.233 7.351 -2.301 1.00 22.23 H new ATOM 0 HD2 PHE A 16 3.882 7.764 -4.480 1.00 43.43 H new ATOM 0 HE1 PHE A 16 -0.385 5.444 -3.711 1.00 55.45 H new ATOM 0 HE2 PHE A 16 3.247 5.860 -5.893 1.00 74.51 H new ATOM 0 HZ PHE A 16 1.113 4.698 -5.508 1.00 44.52 H new ATOM 281 N THR A 17 1.762 11.437 -0.731 1.00 64.11 N ATOM 282 CA THR A 17 2.138 12.368 0.365 1.00 54.43 C ATOM 283 C THR A 17 2.864 11.611 1.506 1.00 61.33 C ATOM 284 O THR A 17 3.081 10.396 1.409 1.00 33.31 O ATOM 285 CB THR A 17 0.878 13.101 0.945 1.00 1.54 C ATOM 286 OG1 THR A 17 0.012 12.163 1.617 1.00 75.52 O ATOM 287 CG2 THR A 17 0.089 13.835 -0.157 1.00 24.20 C ATOM 0 H THR A 17 0.950 10.861 -0.510 1.00 64.11 H new ATOM 0 HA THR A 17 2.813 13.112 -0.058 1.00 54.43 H new ATOM 0 HB THR A 17 1.235 13.842 1.660 1.00 1.54 H new ATOM 0 HG1 THR A 17 -0.768 12.636 1.974 1.00 75.52 H new ATOM 0 HG21 THR A 17 -0.776 14.330 0.284 1.00 24.20 H new ATOM 0 HG22 THR A 17 0.731 14.578 -0.630 1.00 24.20 H new ATOM 0 HG23 THR A 17 -0.246 13.116 -0.905 1.00 24.20 H new ATOM 295 N SER A 18 3.227 12.343 2.587 1.00 51.42 N ATOM 296 CA SER A 18 3.935 11.769 3.767 1.00 42.44 C ATOM 297 C SER A 18 3.138 10.611 4.416 1.00 1.53 C ATOM 298 O SER A 18 3.592 9.466 4.417 1.00 2.43 O ATOM 299 CB SER A 18 4.214 12.864 4.831 1.00 5.33 C ATOM 300 OG SER A 18 4.869 12.336 5.985 1.00 50.31 O ATOM 0 H SER A 18 3.041 13.342 2.670 1.00 51.42 H new ATOM 0 HA SER A 18 4.881 11.369 3.401 1.00 42.44 H new ATOM 0 HB2 SER A 18 4.831 13.648 4.391 1.00 5.33 H new ATOM 0 HB3 SER A 18 3.274 13.328 5.129 1.00 5.33 H new ATOM 0 HG SER A 18 5.028 13.057 6.630 1.00 50.31 H new ATOM 306 N TYR A 19 1.933 10.933 4.940 1.00 53.43 N ATOM 307 CA TYR A 19 1.044 9.958 5.624 1.00 13.53 C ATOM 308 C TYR A 19 0.742 8.724 4.732 1.00 25.43 C ATOM 309 O TYR A 19 0.789 7.584 5.210 1.00 52.01 O ATOM 310 CB TYR A 19 -0.281 10.647 6.056 1.00 14.12 C ATOM 311 CG TYR A 19 -1.310 9.702 6.710 1.00 4.34 C ATOM 312 CD1 TYR A 19 -1.205 9.340 8.055 1.00 50.11 C ATOM 313 CD2 TYR A 19 -2.370 9.151 5.976 1.00 74.15 C ATOM 314 CE1 TYR A 19 -2.113 8.474 8.638 1.00 2.13 C ATOM 315 CE2 TYR A 19 -3.270 8.282 6.558 1.00 54.45 C ATOM 316 CZ TYR A 19 -3.141 7.946 7.888 1.00 24.01 C ATOM 317 OH TYR A 19 -4.035 7.067 8.469 1.00 30.24 O ATOM 0 H TYR A 19 1.547 11.876 4.902 1.00 53.43 H new ATOM 0 HA TYR A 19 1.569 9.602 6.510 1.00 13.53 H new ATOM 0 HB2 TYR A 19 -0.047 11.449 6.756 1.00 14.12 H new ATOM 0 HB3 TYR A 19 -0.737 11.110 5.181 1.00 14.12 H new ATOM 0 HD1 TYR A 19 -0.400 9.744 8.651 1.00 50.11 H new ATOM 0 HD2 TYR A 19 -2.484 9.412 4.934 1.00 74.15 H new ATOM 0 HE1 TYR A 19 -2.016 8.212 9.681 1.00 2.13 H new ATOM 0 HE2 TYR A 19 -4.075 7.865 5.971 1.00 54.45 H new ATOM 0 HH TYR A 19 -3.797 6.149 8.224 1.00 30.24 H new ATOM 327 N GLN A 20 0.436 8.977 3.438 1.00 24.34 N ATOM 328 CA GLN A 20 0.140 7.909 2.449 1.00 72.30 C ATOM 329 C GLN A 20 1.305 6.895 2.344 1.00 73.44 C ATOM 330 O GLN A 20 1.089 5.690 2.469 1.00 23.43 O ATOM 331 CB GLN A 20 -0.187 8.521 1.057 1.00 30.44 C ATOM 332 CG GLN A 20 -1.489 9.353 1.021 1.00 61.33 C ATOM 333 CD GLN A 20 -1.813 9.938 -0.360 1.00 30.43 C ATOM 334 OE1 GLN A 20 -0.929 10.250 -1.146 1.00 62.41 O ATOM 335 NE2 GLN A 20 -3.088 10.095 -0.667 1.00 31.32 N ATOM 0 H GLN A 20 0.387 9.919 3.050 1.00 24.34 H new ATOM 0 HA GLN A 20 -0.738 7.367 2.801 1.00 72.30 H new ATOM 0 HB2 GLN A 20 0.644 9.154 0.747 1.00 30.44 H new ATOM 0 HB3 GLN A 20 -0.264 7.715 0.327 1.00 30.44 H new ATOM 0 HG2 GLN A 20 -2.319 8.725 1.343 1.00 61.33 H new ATOM 0 HG3 GLN A 20 -1.408 10.168 1.740 1.00 61.33 H new ATOM 0 HE21 GLN A 20 -3.810 9.829 0.002 1.00 31.32 H new ATOM 0 HE22 GLN A 20 -3.350 10.483 -1.573 1.00 31.32 H new ATOM 344 N LEU A 21 2.542 7.405 2.176 1.00 1.14 N ATOM 345 CA LEU A 21 3.757 6.559 2.083 1.00 14.31 C ATOM 346 C LEU A 21 4.041 5.779 3.389 1.00 53.33 C ATOM 347 O LEU A 21 4.401 4.614 3.332 1.00 74.34 O ATOM 348 CB LEU A 21 4.995 7.412 1.690 1.00 31.31 C ATOM 349 CG LEU A 21 5.044 7.884 0.206 1.00 54.34 C ATOM 350 CD1 LEU A 21 6.278 8.764 -0.071 1.00 51.30 C ATOM 351 CD2 LEU A 21 4.990 6.678 -0.761 1.00 61.24 C ATOM 0 H LEU A 21 2.730 8.405 2.101 1.00 1.14 H new ATOM 0 HA LEU A 21 3.564 5.824 1.302 1.00 14.31 H new ATOM 0 HB2 LEU A 21 5.027 8.291 2.333 1.00 31.31 H new ATOM 0 HB3 LEU A 21 5.894 6.832 1.898 1.00 31.31 H new ATOM 0 HG LEU A 21 4.161 8.499 0.029 1.00 54.34 H new ATOM 0 HD11 LEU A 21 6.277 9.073 -1.116 1.00 51.30 H new ATOM 0 HD12 LEU A 21 6.247 9.646 0.569 1.00 51.30 H new ATOM 0 HD13 LEU A 21 7.184 8.196 0.138 1.00 51.30 H new ATOM 0 HD21 LEU A 21 5.026 7.035 -1.790 1.00 61.24 H new ATOM 0 HD22 LEU A 21 5.841 6.023 -0.574 1.00 61.24 H new ATOM 0 HD23 LEU A 21 4.065 6.124 -0.601 1.00 61.24 H new ATOM 363 N GLU A 22 3.877 6.436 4.554 1.00 10.14 N ATOM 364 CA GLU A 22 4.108 5.809 5.891 1.00 61.22 C ATOM 365 C GLU A 22 3.149 4.618 6.148 1.00 64.02 C ATOM 366 O GLU A 22 3.530 3.611 6.753 1.00 73.20 O ATOM 367 CB GLU A 22 3.947 6.875 7.006 1.00 75.32 C ATOM 368 CG GLU A 22 4.968 8.024 6.929 1.00 40.55 C ATOM 369 CD GLU A 22 4.754 9.096 8.009 1.00 13.22 C ATOM 370 OE1 GLU A 22 3.958 10.035 7.784 1.00 63.34 O ATOM 371 OE2 GLU A 22 5.380 9.010 9.087 1.00 32.45 O ATOM 0 H GLU A 22 3.583 7.411 4.606 1.00 10.14 H new ATOM 0 HA GLU A 22 5.125 5.416 5.902 1.00 61.22 H new ATOM 0 HB2 GLU A 22 2.942 7.292 6.952 1.00 75.32 H new ATOM 0 HB3 GLU A 22 4.038 6.387 7.976 1.00 75.32 H new ATOM 0 HG2 GLU A 22 5.974 7.615 7.026 1.00 40.55 H new ATOM 0 HG3 GLU A 22 4.907 8.491 5.946 1.00 40.55 H new ATOM 378 N GLU A 23 1.907 4.762 5.679 1.00 5.31 N ATOM 379 CA GLU A 23 0.865 3.714 5.750 1.00 1.54 C ATOM 380 C GLU A 23 1.133 2.550 4.761 1.00 20.31 C ATOM 381 O GLU A 23 1.006 1.374 5.123 1.00 53.13 O ATOM 382 CB GLU A 23 -0.502 4.362 5.451 1.00 64.12 C ATOM 383 CG GLU A 23 -1.072 5.253 6.572 1.00 1.03 C ATOM 384 CD GLU A 23 -1.798 4.455 7.670 1.00 24.52 C ATOM 385 OE1 GLU A 23 -3.006 4.170 7.498 1.00 24.15 O ATOM 386 OE2 GLU A 23 -1.165 4.111 8.700 1.00 24.14 O ATOM 0 H GLU A 23 1.584 5.620 5.231 1.00 5.31 H new ATOM 0 HA GLU A 23 0.876 3.284 6.751 1.00 1.54 H new ATOM 0 HB2 GLU A 23 -0.410 4.961 4.545 1.00 64.12 H new ATOM 0 HB3 GLU A 23 -1.221 3.571 5.238 1.00 64.12 H new ATOM 0 HG2 GLU A 23 -0.260 5.823 7.023 1.00 1.03 H new ATOM 0 HG3 GLU A 23 -1.764 5.974 6.138 1.00 1.03 H new ATOM 393 N LEU A 24 1.477 2.898 3.509 1.00 51.04 N ATOM 394 CA LEU A 24 1.850 1.918 2.457 1.00 11.54 C ATOM 395 C LEU A 24 3.057 1.053 2.903 1.00 43.20 C ATOM 396 O LEU A 24 3.038 -0.172 2.775 1.00 62.33 O ATOM 397 CB LEU A 24 2.186 2.671 1.139 1.00 72.15 C ATOM 398 CG LEU A 24 0.987 3.340 0.386 1.00 52.45 C ATOM 399 CD1 LEU A 24 1.484 4.352 -0.666 1.00 22.52 C ATOM 400 CD2 LEU A 24 0.078 2.281 -0.269 1.00 75.44 C ATOM 0 H LEU A 24 1.506 3.867 3.191 1.00 51.04 H new ATOM 0 HA LEU A 24 1.004 1.251 2.288 1.00 11.54 H new ATOM 0 HB2 LEU A 24 2.919 3.445 1.367 1.00 72.15 H new ATOM 0 HB3 LEU A 24 2.666 1.968 0.458 1.00 72.15 H new ATOM 0 HG LEU A 24 0.398 3.881 1.126 1.00 52.45 H new ATOM 0 HD11 LEU A 24 0.629 4.800 -1.172 1.00 22.52 H new ATOM 0 HD12 LEU A 24 2.064 5.133 -0.174 1.00 22.52 H new ATOM 0 HD13 LEU A 24 2.110 3.840 -1.396 1.00 22.52 H new ATOM 0 HD21 LEU A 24 -0.745 2.776 -0.784 1.00 75.44 H new ATOM 0 HD22 LEU A 24 0.656 1.698 -0.986 1.00 75.44 H new ATOM 0 HD23 LEU A 24 -0.321 1.619 0.499 1.00 75.44 H new ATOM 412 N GLU A 25 4.095 1.731 3.434 1.00 55.01 N ATOM 413 CA GLU A 25 5.309 1.098 3.991 1.00 71.51 C ATOM 414 C GLU A 25 4.989 0.227 5.220 1.00 73.51 C ATOM 415 O GLU A 25 5.584 -0.825 5.395 1.00 24.23 O ATOM 416 CB GLU A 25 6.371 2.170 4.369 1.00 11.43 C ATOM 417 CG GLU A 25 7.043 2.887 3.174 1.00 64.41 C ATOM 418 CD GLU A 25 8.056 2.050 2.362 1.00 72.34 C ATOM 419 OE1 GLU A 25 8.270 0.843 2.649 1.00 55.53 O ATOM 420 OE2 GLU A 25 8.665 2.613 1.429 1.00 50.03 O ATOM 0 H GLU A 25 4.114 2.749 3.489 1.00 55.01 H new ATOM 0 HA GLU A 25 5.715 0.452 3.213 1.00 71.51 H new ATOM 0 HB2 GLU A 25 5.896 2.920 5.001 1.00 11.43 H new ATOM 0 HB3 GLU A 25 7.147 1.693 4.968 1.00 11.43 H new ATOM 0 HG2 GLU A 25 6.261 3.231 2.497 1.00 64.41 H new ATOM 0 HG3 GLU A 25 7.553 3.774 3.549 1.00 64.41 H new ATOM 427 N LYS A 26 4.041 0.684 6.065 1.00 53.53 N ATOM 428 CA LYS A 26 3.577 -0.091 7.242 1.00 4.00 C ATOM 429 C LYS A 26 3.043 -1.482 6.813 1.00 62.03 C ATOM 430 O LYS A 26 3.495 -2.516 7.316 1.00 22.21 O ATOM 431 CB LYS A 26 2.481 0.694 8.013 1.00 51.23 C ATOM 432 CG LYS A 26 1.884 -0.058 9.222 1.00 51.43 C ATOM 433 CD LYS A 26 0.860 0.784 10.010 1.00 2.32 C ATOM 434 CE LYS A 26 0.331 0.038 11.245 1.00 1.42 C ATOM 435 NZ LYS A 26 1.430 -0.379 12.159 1.00 33.22 N ATOM 0 H LYS A 26 3.579 1.587 5.956 1.00 53.53 H new ATOM 0 HA LYS A 26 4.429 -0.242 7.905 1.00 4.00 H new ATOM 0 HB2 LYS A 26 2.904 1.637 8.361 1.00 51.23 H new ATOM 0 HB3 LYS A 26 1.675 0.942 7.322 1.00 51.23 H new ATOM 0 HG2 LYS A 26 1.403 -0.972 8.873 1.00 51.43 H new ATOM 0 HG3 LYS A 26 2.691 -0.358 9.891 1.00 51.43 H new ATOM 0 HD2 LYS A 26 1.324 1.720 10.323 1.00 2.32 H new ATOM 0 HD3 LYS A 26 0.026 1.044 9.358 1.00 2.32 H new ATOM 0 HE2 LYS A 26 -0.366 0.679 11.785 1.00 1.42 H new ATOM 0 HE3 LYS A 26 -0.228 -0.842 10.925 1.00 1.42 H new ATOM 0 HZ1 LYS A 26 1.030 -0.661 13.077 1.00 33.22 H new ATOM 0 HZ2 LYS A 26 1.941 -1.183 11.743 1.00 33.22 H new ATOM 0 HZ3 LYS A 26 2.087 0.415 12.297 1.00 33.22 H new ATOM 449 N VAL A 27 2.110 -1.476 5.844 1.00 21.03 N ATOM 450 CA VAL A 27 1.518 -2.708 5.273 1.00 23.25 C ATOM 451 C VAL A 27 2.570 -3.527 4.471 1.00 5.50 C ATOM 452 O VAL A 27 2.496 -4.755 4.422 1.00 32.55 O ATOM 453 CB VAL A 27 0.261 -2.360 4.383 1.00 45.21 C ATOM 454 CG1 VAL A 27 -0.399 -3.625 3.772 1.00 50.31 C ATOM 455 CG2 VAL A 27 -0.773 -1.540 5.201 1.00 53.03 C ATOM 0 H VAL A 27 1.742 -0.618 5.432 1.00 21.03 H new ATOM 0 HA VAL A 27 1.184 -3.335 6.100 1.00 23.25 H new ATOM 0 HB VAL A 27 0.614 -1.753 3.549 1.00 45.21 H new ATOM 0 HG11 VAL A 27 -1.258 -3.332 3.169 1.00 50.31 H new ATOM 0 HG12 VAL A 27 0.324 -4.145 3.144 1.00 50.31 H new ATOM 0 HG13 VAL A 27 -0.727 -4.287 4.573 1.00 50.31 H new ATOM 0 HG21 VAL A 27 -1.633 -1.309 4.573 1.00 53.03 H new ATOM 0 HG22 VAL A 27 -1.099 -2.122 6.063 1.00 53.03 H new ATOM 0 HG23 VAL A 27 -0.313 -0.613 5.543 1.00 53.03 H new ATOM 465 N PHE A 28 3.572 -2.827 3.891 1.00 40.13 N ATOM 466 CA PHE A 28 4.708 -3.463 3.172 1.00 24.25 C ATOM 467 C PHE A 28 5.632 -4.249 4.143 1.00 15.11 C ATOM 468 O PHE A 28 6.168 -5.310 3.791 1.00 23.03 O ATOM 469 CB PHE A 28 5.517 -2.390 2.391 1.00 0.34 C ATOM 470 CG PHE A 28 6.710 -2.933 1.601 1.00 32.01 C ATOM 471 CD1 PHE A 28 6.516 -3.731 0.473 1.00 21.33 C ATOM 472 CD2 PHE A 28 8.025 -2.668 1.999 1.00 53.44 C ATOM 473 CE1 PHE A 28 7.594 -4.234 -0.233 1.00 71.11 C ATOM 474 CE2 PHE A 28 9.101 -3.172 1.290 1.00 73.35 C ATOM 475 CZ PHE A 28 8.885 -3.961 0.178 1.00 34.51 C ATOM 0 H PHE A 28 3.619 -1.808 3.906 1.00 40.13 H new ATOM 0 HA PHE A 28 4.296 -4.180 2.462 1.00 24.25 H new ATOM 0 HB2 PHE A 28 4.845 -1.880 1.701 1.00 0.34 H new ATOM 0 HB3 PHE A 28 5.877 -1.642 3.097 1.00 0.34 H new ATOM 0 HD1 PHE A 28 5.512 -3.959 0.147 1.00 21.33 H new ATOM 0 HD2 PHE A 28 8.203 -2.060 2.874 1.00 53.44 H new ATOM 0 HE1 PHE A 28 7.426 -4.843 -1.109 1.00 71.11 H new ATOM 0 HE2 PHE A 28 10.109 -2.948 1.606 1.00 73.35 H new ATOM 0 HZ PHE A 28 9.724 -4.364 -0.370 1.00 34.51 H new ATOM 485 N GLN A 29 5.819 -3.715 5.366 1.00 31.52 N ATOM 486 CA GLN A 29 6.642 -4.366 6.415 1.00 54.42 C ATOM 487 C GLN A 29 5.843 -5.462 7.160 1.00 35.54 C ATOM 488 O GLN A 29 6.432 -6.329 7.818 1.00 32.30 O ATOM 489 CB GLN A 29 7.198 -3.313 7.411 1.00 55.21 C ATOM 490 CG GLN A 29 8.027 -2.180 6.757 1.00 41.41 C ATOM 491 CD GLN A 29 9.202 -2.657 5.888 1.00 12.42 C ATOM 492 OE1 GLN A 29 9.818 -3.686 6.148 1.00 32.14 O ATOM 493 NE2 GLN A 29 9.510 -1.913 4.838 1.00 20.12 N ATOM 0 H GLN A 29 5.409 -2.827 5.657 1.00 31.52 H new ATOM 0 HA GLN A 29 7.486 -4.850 5.923 1.00 54.42 H new ATOM 0 HB2 GLN A 29 6.363 -2.868 7.952 1.00 55.21 H new ATOM 0 HB3 GLN A 29 7.820 -3.822 8.147 1.00 55.21 H new ATOM 0 HG2 GLN A 29 7.363 -1.572 6.143 1.00 41.41 H new ATOM 0 HG3 GLN A 29 8.415 -1.533 7.544 1.00 41.41 H new ATOM 0 HE21 GLN A 29 8.982 -1.062 4.644 1.00 20.12 H new ATOM 0 HE22 GLN A 29 10.275 -2.191 4.223 1.00 20.12 H new ATOM 502 N LYS A 30 4.501 -5.393 7.074 1.00 62.43 N ATOM 503 CA LYS A 30 3.612 -6.491 7.520 1.00 14.12 C ATOM 504 C LYS A 30 3.663 -7.667 6.512 1.00 4.21 C ATOM 505 O LYS A 30 3.775 -8.842 6.896 1.00 63.22 O ATOM 506 CB LYS A 30 2.146 -5.990 7.662 1.00 71.25 C ATOM 507 CG LYS A 30 1.935 -4.915 8.750 1.00 12.24 C ATOM 508 CD LYS A 30 0.474 -4.407 8.821 1.00 30.42 C ATOM 509 CE LYS A 30 -0.533 -5.516 9.198 1.00 53.43 C ATOM 510 NZ LYS A 30 -1.937 -5.028 9.163 1.00 11.02 N ATOM 0 H LYS A 30 4.004 -4.586 6.698 1.00 62.43 H new ATOM 0 HA LYS A 30 3.962 -6.835 8.493 1.00 14.12 H new ATOM 0 HB2 LYS A 30 1.820 -5.586 6.703 1.00 71.25 H new ATOM 0 HB3 LYS A 30 1.505 -6.843 7.884 1.00 71.25 H new ATOM 0 HG2 LYS A 30 2.219 -5.326 9.719 1.00 12.24 H new ATOM 0 HG3 LYS A 30 2.598 -4.072 8.554 1.00 12.24 H new ATOM 0 HD2 LYS A 30 0.410 -3.602 9.553 1.00 30.42 H new ATOM 0 HD3 LYS A 30 0.195 -3.983 7.856 1.00 30.42 H new ATOM 0 HE2 LYS A 30 -0.423 -6.355 8.510 1.00 53.43 H new ATOM 0 HE3 LYS A 30 -0.304 -5.890 10.196 1.00 53.43 H new ATOM 0 HZ1 LYS A 30 -2.580 -5.803 9.422 1.00 11.02 H new ATOM 0 HZ2 LYS A 30 -2.049 -4.245 9.838 1.00 11.02 H new ATOM 0 HZ3 LYS A 30 -2.165 -4.695 8.205 1.00 11.02 H new ATOM 524 N THR A 31 3.581 -7.313 5.211 1.00 13.10 N ATOM 525 CA THR A 31 3.502 -8.280 4.092 1.00 53.12 C ATOM 526 C THR A 31 3.896 -7.625 2.749 1.00 72.35 C ATOM 527 O THR A 31 3.676 -6.437 2.527 1.00 51.45 O ATOM 528 CB THR A 31 2.064 -8.889 3.949 1.00 41.25 C ATOM 529 OG1 THR A 31 2.016 -9.792 2.829 1.00 71.41 O ATOM 530 CG2 THR A 31 0.988 -7.802 3.776 1.00 4.22 C ATOM 0 H THR A 31 3.568 -6.340 4.904 1.00 13.10 H new ATOM 0 HA THR A 31 4.207 -9.077 4.329 1.00 53.12 H new ATOM 0 HB THR A 31 1.851 -9.428 4.872 1.00 41.25 H new ATOM 0 HG1 THR A 31 1.230 -9.590 2.279 1.00 71.41 H new ATOM 0 HG21 THR A 31 0.009 -8.271 3.681 1.00 4.22 H new ATOM 0 HG22 THR A 31 0.992 -7.144 4.645 1.00 4.22 H new ATOM 0 HG23 THR A 31 1.200 -7.220 2.879 1.00 4.22 H new ATOM 538 N HIS A 32 4.470 -8.428 1.852 1.00 11.14 N ATOM 539 CA HIS A 32 4.831 -7.987 0.489 1.00 60.44 C ATOM 540 C HIS A 32 3.609 -8.055 -0.463 1.00 14.31 C ATOM 541 O HIS A 32 3.560 -7.348 -1.481 1.00 42.33 O ATOM 542 CB HIS A 32 5.999 -8.852 -0.037 1.00 42.30 C ATOM 543 CG HIS A 32 7.254 -8.733 0.786 1.00 55.13 C ATOM 544 ND1 HIS A 32 7.750 -9.757 1.558 1.00 71.43 N ATOM 545 CD2 HIS A 32 8.110 -7.696 0.958 1.00 2.53 C ATOM 546 CE1 HIS A 32 8.841 -9.361 2.173 1.00 33.21 C ATOM 547 NE2 HIS A 32 9.086 -8.114 1.829 1.00 61.11 N ATOM 0 H HIS A 32 4.701 -9.403 2.042 1.00 11.14 H new ATOM 0 HA HIS A 32 5.151 -6.946 0.526 1.00 60.44 H new ATOM 0 HB2 HIS A 32 5.686 -9.896 -0.059 1.00 42.30 H new ATOM 0 HB3 HIS A 32 6.220 -8.564 -1.065 1.00 42.30 H new ATOM 0 HD2 HIS A 32 8.038 -6.722 0.496 1.00 2.53 H new ATOM 0 HE1 HIS A 32 9.437 -9.958 2.847 1.00 33.21 H new ATOM 0 HE2 HIS A 32 9.871 -7.551 2.156 1.00 61.11 H new ATOM 556 N TYR A 33 2.629 -8.917 -0.114 1.00 30.03 N ATOM 557 CA TYR A 33 1.371 -9.084 -0.874 1.00 30.02 C ATOM 558 C TYR A 33 0.167 -8.653 0.008 1.00 73.15 C ATOM 559 O TYR A 33 -0.259 -9.427 0.881 1.00 72.00 O ATOM 560 CB TYR A 33 1.197 -10.564 -1.322 1.00 21.01 C ATOM 561 CG TYR A 33 2.433 -11.164 -2.011 1.00 14.52 C ATOM 562 CD1 TYR A 33 2.973 -10.577 -3.157 1.00 72.12 C ATOM 563 CD2 TYR A 33 3.075 -12.299 -1.500 1.00 22.14 C ATOM 564 CE1 TYR A 33 4.093 -11.105 -3.770 1.00 70.23 C ATOM 565 CE2 TYR A 33 4.199 -12.825 -2.113 1.00 60.01 C ATOM 566 CZ TYR A 33 4.706 -12.222 -3.243 1.00 11.12 C ATOM 567 OH TYR A 33 5.829 -12.744 -3.855 1.00 35.13 O ATOM 0 H TYR A 33 2.689 -9.519 0.707 1.00 30.03 H new ATOM 0 HA TYR A 33 1.412 -8.455 -1.764 1.00 30.02 H new ATOM 0 HB2 TYR A 33 0.952 -11.169 -0.449 1.00 21.01 H new ATOM 0 HB3 TYR A 33 0.348 -10.628 -2.003 1.00 21.01 H new ATOM 0 HD1 TYR A 33 2.507 -9.695 -3.571 1.00 72.12 H new ATOM 0 HD2 TYR A 33 2.686 -12.773 -0.611 1.00 22.14 H new ATOM 0 HE1 TYR A 33 4.488 -10.643 -4.662 1.00 70.23 H new ATOM 0 HE2 TYR A 33 4.677 -13.705 -1.707 1.00 60.01 H new ATOM 0 HH TYR A 33 6.138 -13.530 -3.357 1.00 35.13 H new ATOM 577 N PRO A 34 -0.393 -7.415 -0.180 1.00 40.21 N ATOM 578 CA PRO A 34 -1.562 -6.951 0.611 1.00 12.42 C ATOM 579 C PRO A 34 -2.858 -7.726 0.235 1.00 1.21 C ATOM 580 O PRO A 34 -3.161 -7.902 -0.950 1.00 62.34 O ATOM 581 CB PRO A 34 -1.656 -5.442 0.254 1.00 71.40 C ATOM 582 CG PRO A 34 -1.053 -5.341 -1.117 1.00 70.54 C ATOM 583 CD PRO A 34 0.055 -6.382 -1.158 1.00 71.01 C ATOM 0 HA PRO A 34 -1.448 -7.123 1.681 1.00 12.42 H new ATOM 0 HB2 PRO A 34 -2.690 -5.097 0.259 1.00 71.40 H new ATOM 0 HB3 PRO A 34 -1.112 -4.830 0.973 1.00 71.40 H new ATOM 0 HG2 PRO A 34 -1.799 -5.533 -1.888 1.00 70.54 H new ATOM 0 HG3 PRO A 34 -0.658 -4.341 -1.298 1.00 70.54 H new ATOM 0 HD2 PRO A 34 0.173 -6.801 -2.157 1.00 71.01 H new ATOM 0 HD3 PRO A 34 1.017 -5.954 -0.876 1.00 71.01 H new ATOM 591 N ASP A 35 -3.592 -8.213 1.254 1.00 65.22 N ATOM 592 CA ASP A 35 -4.867 -8.941 1.061 1.00 62.24 C ATOM 593 C ASP A 35 -6.006 -7.972 0.672 1.00 32.52 C ATOM 594 O ASP A 35 -5.929 -6.778 0.978 1.00 11.40 O ATOM 595 CB ASP A 35 -5.231 -9.712 2.347 1.00 24.10 C ATOM 596 CG ASP A 35 -4.161 -10.736 2.744 1.00 53.41 C ATOM 597 OD1 ASP A 35 -4.114 -11.828 2.140 1.00 34.41 O ATOM 598 OD2 ASP A 35 -3.356 -10.450 3.655 1.00 32.14 O ATOM 0 H ASP A 35 -3.321 -8.115 2.232 1.00 65.22 H new ATOM 0 HA ASP A 35 -4.738 -9.651 0.244 1.00 62.24 H new ATOM 0 HB2 ASP A 35 -5.371 -9.004 3.163 1.00 24.10 H new ATOM 0 HB3 ASP A 35 -6.182 -10.224 2.202 1.00 24.10 H new ATOM 603 N VAL A 36 -7.070 -8.507 0.033 1.00 65.32 N ATOM 604 CA VAL A 36 -8.159 -7.691 -0.578 1.00 2.21 C ATOM 605 C VAL A 36 -8.809 -6.686 0.414 1.00 32.34 C ATOM 606 O VAL A 36 -9.089 -5.539 0.051 1.00 73.42 O ATOM 607 CB VAL A 36 -9.266 -8.612 -1.230 1.00 34.13 C ATOM 608 CG1 VAL A 36 -10.074 -9.428 -0.177 1.00 73.31 C ATOM 609 CG2 VAL A 36 -10.205 -7.809 -2.168 1.00 34.34 C ATOM 0 H VAL A 36 -7.204 -9.512 -0.077 1.00 65.32 H new ATOM 0 HA VAL A 36 -7.682 -7.098 -1.358 1.00 2.21 H new ATOM 0 HB VAL A 36 -8.731 -9.340 -1.840 1.00 34.13 H new ATOM 0 HG11 VAL A 36 -10.819 -10.041 -0.685 1.00 73.31 H new ATOM 0 HG12 VAL A 36 -9.396 -10.071 0.383 1.00 73.31 H new ATOM 0 HG13 VAL A 36 -10.574 -8.743 0.508 1.00 73.31 H new ATOM 0 HG21 VAL A 36 -10.951 -8.478 -2.596 1.00 34.34 H new ATOM 0 HG22 VAL A 36 -10.705 -7.025 -1.599 1.00 34.34 H new ATOM 0 HG23 VAL A 36 -9.620 -7.358 -2.970 1.00 34.34 H new ATOM 619 N TYR A 37 -9.004 -7.124 1.675 1.00 14.23 N ATOM 620 CA TYR A 37 -9.624 -6.292 2.731 1.00 71.12 C ATOM 621 C TYR A 37 -8.595 -5.327 3.372 1.00 13.52 C ATOM 622 O TYR A 37 -8.944 -4.212 3.761 1.00 22.53 O ATOM 623 CB TYR A 37 -10.286 -7.182 3.815 1.00 51.30 C ATOM 624 CG TYR A 37 -11.113 -6.386 4.831 1.00 22.35 C ATOM 625 CD1 TYR A 37 -12.326 -5.811 4.453 1.00 53.41 C ATOM 626 CD2 TYR A 37 -10.675 -6.180 6.143 1.00 62.50 C ATOM 627 CE1 TYR A 37 -13.072 -5.063 5.342 1.00 61.15 C ATOM 628 CE2 TYR A 37 -11.419 -5.424 7.034 1.00 65.33 C ATOM 629 CZ TYR A 37 -12.613 -4.872 6.630 1.00 31.40 C ATOM 630 OH TYR A 37 -13.344 -4.114 7.515 1.00 60.32 O ATOM 0 H TYR A 37 -8.739 -8.057 1.990 1.00 14.23 H new ATOM 0 HA TYR A 37 -10.398 -5.687 2.260 1.00 71.12 H new ATOM 0 HB2 TYR A 37 -10.929 -7.916 3.329 1.00 51.30 H new ATOM 0 HB3 TYR A 37 -9.510 -7.737 4.343 1.00 51.30 H new ATOM 0 HD1 TYR A 37 -12.689 -5.954 3.446 1.00 53.41 H new ATOM 0 HD2 TYR A 37 -9.742 -6.617 6.467 1.00 62.50 H new ATOM 0 HE1 TYR A 37 -14.011 -4.629 5.031 1.00 61.15 H new ATOM 0 HE2 TYR A 37 -11.063 -5.268 8.042 1.00 65.33 H new ATOM 0 HH TYR A 37 -12.881 -4.081 8.378 1.00 60.32 H new ATOM 640 N ALA A 38 -7.329 -5.774 3.483 1.00 2.21 N ATOM 641 CA ALA A 38 -6.209 -4.934 3.986 1.00 30.25 C ATOM 642 C ALA A 38 -5.960 -3.712 3.067 1.00 34.52 C ATOM 643 O ALA A 38 -5.568 -2.638 3.534 1.00 72.51 O ATOM 644 CB ALA A 38 -4.933 -5.775 4.113 1.00 72.15 C ATOM 0 H ALA A 38 -7.048 -6.721 3.230 1.00 2.21 H new ATOM 0 HA ALA A 38 -6.487 -4.558 4.970 1.00 30.25 H new ATOM 0 HB1 ALA A 38 -4.120 -5.149 4.482 1.00 72.15 H new ATOM 0 HB2 ALA A 38 -5.105 -6.595 4.810 1.00 72.15 H new ATOM 0 HB3 ALA A 38 -4.665 -6.179 3.137 1.00 72.15 H new ATOM 650 N ARG A 39 -6.195 -3.917 1.755 1.00 52.13 N ATOM 651 CA ARG A 39 -6.162 -2.850 0.729 1.00 1.05 C ATOM 652 C ARG A 39 -7.284 -1.820 0.967 1.00 24.22 C ATOM 653 O ARG A 39 -7.075 -0.632 0.775 1.00 24.41 O ATOM 654 CB ARG A 39 -6.327 -3.459 -0.682 1.00 24.43 C ATOM 655 CG ARG A 39 -5.223 -4.448 -1.085 1.00 55.15 C ATOM 656 CD ARG A 39 -5.531 -5.147 -2.413 1.00 53.51 C ATOM 657 NE ARG A 39 -4.488 -6.107 -2.792 1.00 52.13 N ATOM 658 CZ ARG A 39 -3.701 -6.001 -3.831 1.00 45.41 C ATOM 659 NH1 ARG A 39 -3.814 -5.002 -4.657 1.00 23.52 N ATOM 660 NH2 ARG A 39 -2.814 -6.916 -4.043 1.00 53.34 N ATOM 0 H ARG A 39 -6.415 -4.836 1.372 1.00 52.13 H new ATOM 0 HA ARG A 39 -5.198 -2.347 0.803 1.00 1.05 H new ATOM 0 HB2 ARG A 39 -7.289 -3.968 -0.733 1.00 24.43 H new ATOM 0 HB3 ARG A 39 -6.356 -2.650 -1.412 1.00 24.43 H new ATOM 0 HG2 ARG A 39 -4.274 -3.918 -1.167 1.00 55.15 H new ATOM 0 HG3 ARG A 39 -5.104 -5.196 -0.301 1.00 55.15 H new ATOM 0 HD2 ARG A 39 -6.487 -5.665 -2.335 1.00 53.51 H new ATOM 0 HD3 ARG A 39 -5.636 -4.399 -3.199 1.00 53.51 H new ATOM 0 HE ARG A 39 -4.367 -6.925 -2.195 1.00 52.13 H new ATOM 0 HH11 ARG A 39 -4.524 -4.287 -4.499 1.00 23.52 H new ATOM 0 HH12 ARG A 39 -3.192 -4.934 -5.463 1.00 23.52 H new ATOM 0 HH21 ARG A 39 -2.735 -7.707 -3.404 1.00 53.34 H new ATOM 0 HH22 ARG A 39 -2.193 -6.847 -4.849 1.00 53.34 H new ATOM 674 N GLU A 40 -8.476 -2.308 1.366 1.00 14.30 N ATOM 675 CA GLU A 40 -9.643 -1.450 1.681 1.00 43.41 C ATOM 676 C GLU A 40 -9.382 -0.563 2.922 1.00 75.32 C ATOM 677 O GLU A 40 -9.661 0.645 2.905 1.00 44.43 O ATOM 678 CB GLU A 40 -10.910 -2.324 1.901 1.00 32.00 C ATOM 679 CG GLU A 40 -11.371 -3.105 0.659 1.00 23.22 C ATOM 680 CD GLU A 40 -11.776 -2.188 -0.510 1.00 44.34 C ATOM 681 OE1 GLU A 40 -12.914 -1.662 -0.501 1.00 73.40 O ATOM 682 OE2 GLU A 40 -10.969 -1.994 -1.449 1.00 72.40 O ATOM 0 H GLU A 40 -8.660 -3.305 1.480 1.00 14.30 H new ATOM 0 HA GLU A 40 -9.807 -0.789 0.830 1.00 43.41 H new ATOM 0 HB2 GLU A 40 -10.712 -3.031 2.706 1.00 32.00 H new ATOM 0 HB3 GLU A 40 -11.725 -1.682 2.234 1.00 32.00 H new ATOM 0 HG2 GLU A 40 -10.568 -3.767 0.334 1.00 23.22 H new ATOM 0 HG3 GLU A 40 -12.217 -3.738 0.927 1.00 23.22 H new ATOM 689 N GLN A 41 -8.838 -1.186 3.990 1.00 52.14 N ATOM 690 CA GLN A 41 -8.454 -0.476 5.235 1.00 24.25 C ATOM 691 C GLN A 41 -7.415 0.620 4.931 1.00 15.15 C ATOM 692 O GLN A 41 -7.572 1.773 5.326 1.00 62.53 O ATOM 693 CB GLN A 41 -7.878 -1.480 6.275 1.00 14.21 C ATOM 694 CG GLN A 41 -8.824 -2.632 6.652 1.00 74.32 C ATOM 695 CD GLN A 41 -8.200 -3.608 7.655 1.00 5.32 C ATOM 696 OE1 GLN A 41 -7.555 -4.584 7.281 1.00 65.41 O ATOM 697 NE2 GLN A 41 -8.405 -3.371 8.939 1.00 22.41 N ATOM 0 H GLN A 41 -8.653 -2.189 4.016 1.00 52.14 H new ATOM 0 HA GLN A 41 -9.346 -0.008 5.653 1.00 24.25 H new ATOM 0 HB2 GLN A 41 -6.954 -1.902 5.879 1.00 14.21 H new ATOM 0 HB3 GLN A 41 -7.616 -0.933 7.181 1.00 14.21 H new ATOM 0 HG2 GLN A 41 -9.740 -2.220 7.075 1.00 74.32 H new ATOM 0 HG3 GLN A 41 -9.105 -3.175 5.750 1.00 74.32 H new ATOM 0 HE21 GLN A 41 -8.944 -2.554 9.227 1.00 22.41 H new ATOM 0 HE22 GLN A 41 -8.024 -4.005 9.642 1.00 22.41 H new ATOM 706 N LEU A 42 -6.381 0.227 4.179 1.00 44.40 N ATOM 707 CA LEU A 42 -5.299 1.120 3.734 1.00 75.43 C ATOM 708 C LEU A 42 -5.841 2.283 2.855 1.00 32.55 C ATOM 709 O LEU A 42 -5.511 3.444 3.083 1.00 41.14 O ATOM 710 CB LEU A 42 -4.252 0.268 2.961 1.00 44.20 C ATOM 711 CG LEU A 42 -2.951 0.983 2.488 1.00 30.24 C ATOM 712 CD1 LEU A 42 -2.220 1.650 3.665 1.00 62.42 C ATOM 713 CD2 LEU A 42 -2.027 -0.013 1.746 1.00 64.52 C ATOM 0 H LEU A 42 -6.268 -0.734 3.856 1.00 44.40 H new ATOM 0 HA LEU A 42 -4.830 1.584 4.602 1.00 75.43 H new ATOM 0 HB2 LEU A 42 -3.964 -0.569 3.597 1.00 44.20 H new ATOM 0 HB3 LEU A 42 -4.743 -0.153 2.083 1.00 44.20 H new ATOM 0 HG LEU A 42 -3.231 1.773 1.791 1.00 30.24 H new ATOM 0 HD11 LEU A 42 -1.317 2.140 3.302 1.00 62.42 H new ATOM 0 HD12 LEU A 42 -2.874 2.390 4.127 1.00 62.42 H new ATOM 0 HD13 LEU A 42 -1.951 0.893 4.402 1.00 62.42 H new ATOM 0 HD21 LEU A 42 -1.123 0.502 1.422 1.00 64.52 H new ATOM 0 HD22 LEU A 42 -1.759 -0.830 2.417 1.00 64.52 H new ATOM 0 HD23 LEU A 42 -2.548 -0.414 0.876 1.00 64.52 H new ATOM 725 N ALA A 43 -6.721 1.943 1.898 1.00 33.11 N ATOM 726 CA ALA A 43 -7.282 2.896 0.904 1.00 63.40 C ATOM 727 C ALA A 43 -8.127 4.020 1.551 1.00 42.53 C ATOM 728 O ALA A 43 -7.992 5.193 1.180 1.00 74.03 O ATOM 729 CB ALA A 43 -8.123 2.134 -0.133 1.00 31.20 C ATOM 0 H ALA A 43 -7.071 0.992 1.785 1.00 33.11 H new ATOM 0 HA ALA A 43 -6.436 3.381 0.417 1.00 63.40 H new ATOM 0 HB1 ALA A 43 -8.531 2.838 -0.858 1.00 31.20 H new ATOM 0 HB2 ALA A 43 -7.495 1.406 -0.647 1.00 31.20 H new ATOM 0 HB3 ALA A 43 -8.940 1.617 0.370 1.00 31.20 H new ATOM 735 N MET A 44 -8.997 3.655 2.518 1.00 2.31 N ATOM 736 CA MET A 44 -9.896 4.633 3.182 1.00 31.33 C ATOM 737 C MET A 44 -9.136 5.587 4.141 1.00 71.30 C ATOM 738 O MET A 44 -9.540 6.744 4.316 1.00 12.42 O ATOM 739 CB MET A 44 -11.061 3.920 3.929 1.00 72.52 C ATOM 740 CG MET A 44 -10.666 3.002 5.096 1.00 70.03 C ATOM 741 SD MET A 44 -12.110 2.323 5.947 1.00 32.24 S ATOM 742 CE MET A 44 -11.362 1.235 7.158 1.00 31.25 C ATOM 0 H MET A 44 -9.098 2.698 2.856 1.00 2.31 H new ATOM 0 HA MET A 44 -10.320 5.246 2.387 1.00 31.33 H new ATOM 0 HB2 MET A 44 -11.740 4.683 4.310 1.00 72.52 H new ATOM 0 HB3 MET A 44 -11.620 3.329 3.204 1.00 72.52 H new ATOM 0 HG2 MET A 44 -10.049 2.185 4.721 1.00 70.03 H new ATOM 0 HG3 MET A 44 -10.057 3.561 5.806 1.00 70.03 H new ATOM 0 HE1 MET A 44 -11.925 1.287 8.090 1.00 31.25 H new ATOM 0 HE2 MET A 44 -11.373 0.211 6.784 1.00 31.25 H new ATOM 0 HE3 MET A 44 -10.332 1.544 7.338 1.00 31.25 H new ATOM 752 N ARG A 45 -8.046 5.094 4.764 1.00 15.34 N ATOM 753 CA ARG A 45 -7.214 5.910 5.688 1.00 22.05 C ATOM 754 C ARG A 45 -6.282 6.874 4.911 1.00 14.23 C ATOM 755 O ARG A 45 -6.138 8.038 5.282 1.00 32.21 O ATOM 756 CB ARG A 45 -6.370 5.004 6.631 1.00 13.34 C ATOM 757 CG ARG A 45 -7.196 4.014 7.484 1.00 1.41 C ATOM 758 CD ARG A 45 -6.345 3.255 8.528 1.00 52.14 C ATOM 759 NE ARG A 45 -6.037 4.098 9.700 1.00 55.32 N ATOM 760 CZ ARG A 45 -4.946 4.037 10.428 1.00 30.22 C ATOM 761 NH1 ARG A 45 -3.911 3.361 10.046 1.00 22.53 N ATOM 762 NH2 ARG A 45 -4.879 4.723 11.516 1.00 71.32 N ATOM 0 H ARG A 45 -7.717 4.136 4.648 1.00 15.34 H new ATOM 0 HA ARG A 45 -7.898 6.505 6.293 1.00 22.05 H new ATOM 0 HB2 ARG A 45 -5.659 4.438 6.029 1.00 13.34 H new ATOM 0 HB3 ARG A 45 -5.788 5.640 7.298 1.00 13.34 H new ATOM 0 HG2 ARG A 45 -7.988 4.559 7.997 1.00 1.41 H new ATOM 0 HG3 ARG A 45 -7.680 3.293 6.826 1.00 1.41 H new ATOM 0 HD2 ARG A 45 -6.879 2.362 8.853 1.00 52.14 H new ATOM 0 HD3 ARG A 45 -5.416 2.921 8.066 1.00 52.14 H new ATOM 0 HE ARG A 45 -6.735 4.791 9.969 1.00 55.32 H new ATOM 0 HH11 ARG A 45 -3.929 2.858 9.159 1.00 22.53 H new ATOM 0 HH12 ARG A 45 -3.077 3.331 10.632 1.00 22.53 H new ATOM 0 HH21 ARG A 45 -5.667 5.304 11.802 1.00 71.32 H new ATOM 0 HH22 ARG A 45 -4.038 4.685 12.092 1.00 71.32 H new ATOM 776 N THR A 46 -5.655 6.372 3.830 1.00 31.11 N ATOM 777 CA THR A 46 -4.681 7.152 3.017 1.00 25.53 C ATOM 778 C THR A 46 -5.370 8.100 2.014 1.00 5.23 C ATOM 779 O THR A 46 -4.778 9.114 1.617 1.00 62.01 O ATOM 780 CB THR A 46 -3.731 6.218 2.201 1.00 42.22 C ATOM 781 OG1 THR A 46 -4.496 5.374 1.319 1.00 61.31 O ATOM 782 CG2 THR A 46 -2.864 5.345 3.106 1.00 42.00 C ATOM 0 H THR A 46 -5.803 5.421 3.491 1.00 31.11 H new ATOM 0 HA THR A 46 -4.113 7.737 3.740 1.00 25.53 H new ATOM 0 HB THR A 46 -3.072 6.864 1.621 1.00 42.22 H new ATOM 0 HG1 THR A 46 -4.918 4.657 1.837 1.00 61.31 H new ATOM 0 HG21 THR A 46 -2.220 4.713 2.494 1.00 42.00 H new ATOM 0 HG22 THR A 46 -2.249 5.980 3.743 1.00 42.00 H new ATOM 0 HG23 THR A 46 -3.503 4.718 3.728 1.00 42.00 H new ATOM 790 N ASP A 47 -6.611 7.739 1.618 1.00 35.53 N ATOM 791 CA ASP A 47 -7.329 8.347 0.483 1.00 4.24 C ATOM 792 C ASP A 47 -6.572 8.041 -0.842 1.00 12.02 C ATOM 793 O ASP A 47 -5.998 8.929 -1.487 1.00 24.34 O ATOM 794 CB ASP A 47 -7.590 9.867 0.717 1.00 44.13 C ATOM 795 CG ASP A 47 -8.422 10.531 -0.397 1.00 33.41 C ATOM 796 OD1 ASP A 47 -9.643 10.283 -0.465 1.00 22.23 O ATOM 797 OD2 ASP A 47 -7.862 11.309 -1.206 1.00 33.55 O ATOM 0 H ASP A 47 -7.146 7.007 2.086 1.00 35.53 H new ATOM 0 HA ASP A 47 -8.319 7.898 0.399 1.00 4.24 H new ATOM 0 HB2 ASP A 47 -8.105 9.996 1.669 1.00 44.13 H new ATOM 0 HB3 ASP A 47 -6.633 10.382 0.800 1.00 44.13 H new ATOM 802 N LEU A 48 -6.512 6.733 -1.174 1.00 50.33 N ATOM 803 CA LEU A 48 -5.892 6.211 -2.421 1.00 61.11 C ATOM 804 C LEU A 48 -6.813 5.169 -3.103 1.00 2.53 C ATOM 805 O LEU A 48 -7.527 4.428 -2.429 1.00 34.24 O ATOM 806 CB LEU A 48 -4.502 5.561 -2.126 1.00 1.12 C ATOM 807 CG LEU A 48 -3.357 6.541 -1.707 1.00 43.24 C ATOM 808 CD1 LEU A 48 -2.091 5.778 -1.261 1.00 65.23 C ATOM 809 CD2 LEU A 48 -3.041 7.545 -2.843 1.00 4.15 C ATOM 0 H LEU A 48 -6.896 5.998 -0.580 1.00 50.33 H new ATOM 0 HA LEU A 48 -5.752 7.057 -3.094 1.00 61.11 H new ATOM 0 HB2 LEU A 48 -4.630 4.824 -1.333 1.00 1.12 H new ATOM 0 HB3 LEU A 48 -4.181 5.019 -3.016 1.00 1.12 H new ATOM 0 HG LEU A 48 -3.709 7.111 -0.847 1.00 43.24 H new ATOM 0 HD11 LEU A 48 -1.317 6.491 -0.977 1.00 65.23 H new ATOM 0 HD12 LEU A 48 -2.330 5.144 -0.407 1.00 65.23 H new ATOM 0 HD13 LEU A 48 -1.731 5.159 -2.083 1.00 65.23 H new ATOM 0 HD21 LEU A 48 -2.242 8.214 -2.525 1.00 4.15 H new ATOM 0 HD22 LEU A 48 -2.726 7.000 -3.733 1.00 4.15 H new ATOM 0 HD23 LEU A 48 -3.933 8.128 -3.072 1.00 4.15 H new ATOM 821 N THR A 49 -6.768 5.128 -4.447 1.00 51.32 N ATOM 822 CA THR A 49 -7.501 4.130 -5.266 1.00 43.23 C ATOM 823 C THR A 49 -6.800 2.743 -5.220 1.00 75.31 C ATOM 824 O THR A 49 -5.574 2.674 -5.088 1.00 42.25 O ATOM 825 CB THR A 49 -7.611 4.641 -6.752 1.00 54.05 C ATOM 826 OG1 THR A 49 -8.273 5.924 -6.768 1.00 64.41 O ATOM 827 CG2 THR A 49 -8.369 3.662 -7.672 1.00 41.12 C ATOM 0 H THR A 49 -6.222 5.786 -5.003 1.00 51.32 H new ATOM 0 HA THR A 49 -8.502 4.010 -4.852 1.00 43.23 H new ATOM 0 HB THR A 49 -6.595 4.722 -7.140 1.00 54.05 H new ATOM 0 HG1 THR A 49 -8.341 6.245 -7.691 1.00 64.41 H new ATOM 0 HG21 THR A 49 -8.411 4.070 -8.682 1.00 41.12 H new ATOM 0 HG22 THR A 49 -7.850 2.704 -7.690 1.00 41.12 H new ATOM 0 HG23 THR A 49 -9.382 3.519 -7.296 1.00 41.12 H new ATOM 835 N GLU A 50 -7.594 1.651 -5.321 1.00 22.13 N ATOM 836 CA GLU A 50 -7.088 0.248 -5.337 1.00 62.32 C ATOM 837 C GLU A 50 -5.943 0.028 -6.371 1.00 53.35 C ATOM 838 O GLU A 50 -4.953 -0.647 -6.073 1.00 45.35 O ATOM 839 CB GLU A 50 -8.261 -0.722 -5.635 1.00 64.42 C ATOM 840 CG GLU A 50 -9.358 -0.763 -4.548 1.00 22.25 C ATOM 841 CD GLU A 50 -10.579 -1.612 -4.955 1.00 34.22 C ATOM 842 OE1 GLU A 50 -10.529 -2.854 -4.825 1.00 54.25 O ATOM 843 OE2 GLU A 50 -11.588 -1.039 -5.421 1.00 73.22 O ATOM 0 H GLU A 50 -8.609 1.713 -5.394 1.00 22.13 H new ATOM 0 HA GLU A 50 -6.667 0.045 -4.352 1.00 62.32 H new ATOM 0 HB2 GLU A 50 -8.718 -0.437 -6.583 1.00 64.42 H new ATOM 0 HB3 GLU A 50 -7.859 -1.727 -5.764 1.00 64.42 H new ATOM 0 HG2 GLU A 50 -8.934 -1.164 -3.627 1.00 22.25 H new ATOM 0 HG3 GLU A 50 -9.685 0.254 -4.332 1.00 22.25 H new ATOM 850 N ALA A 51 -6.098 0.617 -7.576 1.00 73.40 N ATOM 851 CA ALA A 51 -5.060 0.581 -8.641 1.00 15.12 C ATOM 852 C ALA A 51 -3.744 1.265 -8.183 1.00 61.32 C ATOM 853 O ALA A 51 -2.651 0.737 -8.394 1.00 22.45 O ATOM 854 CB ALA A 51 -5.597 1.258 -9.917 1.00 24.32 C ATOM 0 H ALA A 51 -6.939 1.129 -7.842 1.00 73.40 H new ATOM 0 HA ALA A 51 -4.831 -0.463 -8.852 1.00 15.12 H new ATOM 0 HB1 ALA A 51 -4.833 1.229 -10.694 1.00 24.32 H new ATOM 0 HB2 ALA A 51 -6.486 0.730 -10.263 1.00 24.32 H new ATOM 0 HB3 ALA A 51 -5.853 2.295 -9.699 1.00 24.32 H new ATOM 860 N ARG A 52 -3.882 2.438 -7.538 1.00 1.11 N ATOM 861 CA ARG A 52 -2.738 3.244 -7.038 1.00 21.00 C ATOM 862 C ARG A 52 -1.932 2.484 -5.942 1.00 42.22 C ATOM 863 O ARG A 52 -0.696 2.558 -5.895 1.00 0.44 O ATOM 864 CB ARG A 52 -3.264 4.603 -6.491 1.00 4.32 C ATOM 865 CG ARG A 52 -2.187 5.656 -6.118 1.00 14.31 C ATOM 866 CD ARG A 52 -1.423 6.245 -7.331 1.00 44.33 C ATOM 867 NE ARG A 52 -0.525 5.265 -7.989 1.00 60.05 N ATOM 868 CZ ARG A 52 -0.328 5.162 -9.290 1.00 70.42 C ATOM 869 NH1 ARG A 52 -0.965 5.912 -10.138 1.00 22.11 N ATOM 870 NH2 ARG A 52 0.490 4.273 -9.741 1.00 24.03 N ATOM 0 H ARG A 52 -4.790 2.860 -7.345 1.00 1.11 H new ATOM 0 HA ARG A 52 -2.055 3.425 -7.868 1.00 21.00 H new ATOM 0 HB2 ARG A 52 -3.925 5.040 -7.239 1.00 4.32 H new ATOM 0 HB3 ARG A 52 -3.870 4.405 -5.607 1.00 4.32 H new ATOM 0 HG2 ARG A 52 -2.665 6.471 -5.574 1.00 14.31 H new ATOM 0 HG3 ARG A 52 -1.468 5.198 -5.438 1.00 14.31 H new ATOM 0 HD2 ARG A 52 -2.143 6.615 -8.061 1.00 44.33 H new ATOM 0 HD3 ARG A 52 -0.835 7.102 -7.001 1.00 44.33 H new ATOM 0 HE ARG A 52 -0.018 4.617 -7.386 1.00 60.05 H new ATOM 0 HH11 ARG A 52 -1.637 6.602 -9.804 1.00 22.11 H new ATOM 0 HH12 ARG A 52 -0.793 5.811 -11.138 1.00 22.11 H new ATOM 0 HH21 ARG A 52 0.980 3.655 -9.094 1.00 24.03 H new ATOM 0 HH22 ARG A 52 0.647 4.187 -10.745 1.00 24.03 H new ATOM 884 N VAL A 53 -2.666 1.749 -5.084 1.00 20.54 N ATOM 885 CA VAL A 53 -2.093 0.888 -4.022 1.00 0.10 C ATOM 886 C VAL A 53 -1.356 -0.343 -4.632 1.00 60.20 C ATOM 887 O VAL A 53 -0.212 -0.641 -4.274 1.00 54.31 O ATOM 888 CB VAL A 53 -3.232 0.413 -3.033 1.00 42.23 C ATOM 889 CG1 VAL A 53 -2.698 -0.564 -1.957 1.00 22.41 C ATOM 890 CG2 VAL A 53 -3.940 1.630 -2.373 1.00 71.24 C ATOM 0 H VAL A 53 -3.686 1.734 -5.106 1.00 20.54 H new ATOM 0 HA VAL A 53 -1.362 1.475 -3.466 1.00 0.10 H new ATOM 0 HB VAL A 53 -3.966 -0.131 -3.628 1.00 42.23 H new ATOM 0 HG11 VAL A 53 -3.515 -0.864 -1.300 1.00 22.41 H new ATOM 0 HG12 VAL A 53 -2.280 -1.446 -2.442 1.00 22.41 H new ATOM 0 HG13 VAL A 53 -1.923 -0.071 -1.370 1.00 22.41 H new ATOM 0 HG21 VAL A 53 -4.719 1.276 -1.698 1.00 71.24 H new ATOM 0 HG22 VAL A 53 -3.211 2.214 -1.811 1.00 71.24 H new ATOM 0 HG23 VAL A 53 -4.387 2.254 -3.147 1.00 71.24 H new ATOM 900 N GLN A 54 -2.030 -1.020 -5.582 1.00 22.43 N ATOM 901 CA GLN A 54 -1.514 -2.241 -6.259 1.00 42.24 C ATOM 902 C GLN A 54 -0.195 -1.976 -7.027 1.00 63.51 C ATOM 903 O GLN A 54 0.769 -2.746 -6.891 1.00 4.24 O ATOM 904 CB GLN A 54 -2.617 -2.818 -7.197 1.00 31.04 C ATOM 905 CG GLN A 54 -2.194 -3.960 -8.167 1.00 70.13 C ATOM 906 CD GLN A 54 -1.528 -5.187 -7.523 1.00 34.51 C ATOM 907 OE1 GLN A 54 -1.737 -5.519 -6.371 1.00 2.42 O ATOM 908 NE2 GLN A 54 -0.747 -5.901 -8.294 1.00 72.43 N ATOM 0 H GLN A 54 -2.955 -0.739 -5.908 1.00 22.43 H new ATOM 0 HA GLN A 54 -1.273 -2.980 -5.495 1.00 42.24 H new ATOM 0 HB2 GLN A 54 -3.432 -3.187 -6.574 1.00 31.04 H new ATOM 0 HB3 GLN A 54 -3.017 -1.998 -7.793 1.00 31.04 H new ATOM 0 HG2 GLN A 54 -3.079 -4.295 -8.708 1.00 70.13 H new ATOM 0 HG3 GLN A 54 -1.507 -3.546 -8.905 1.00 70.13 H new ATOM 0 HE21 GLN A 54 -0.580 -5.612 -9.258 1.00 72.43 H new ATOM 0 HE22 GLN A 54 -0.306 -6.746 -7.931 1.00 72.43 H new ATOM 917 N VAL A 55 -0.152 -0.885 -7.820 1.00 54.13 N ATOM 918 CA VAL A 55 1.070 -0.489 -8.559 1.00 10.12 C ATOM 919 C VAL A 55 2.225 -0.147 -7.582 1.00 3.42 C ATOM 920 O VAL A 55 3.379 -0.467 -7.866 1.00 62.40 O ATOM 921 CB VAL A 55 0.808 0.716 -9.546 1.00 1.22 C ATOM 922 CG1 VAL A 55 2.110 1.160 -10.280 1.00 23.11 C ATOM 923 CG2 VAL A 55 -0.302 0.363 -10.571 1.00 51.22 C ATOM 0 H VAL A 55 -0.947 -0.262 -7.966 1.00 54.13 H new ATOM 0 HA VAL A 55 1.365 -1.347 -9.163 1.00 10.12 H new ATOM 0 HB VAL A 55 0.468 1.557 -8.942 1.00 1.22 H new ATOM 0 HG11 VAL A 55 1.885 1.991 -10.949 1.00 23.11 H new ATOM 0 HG12 VAL A 55 2.852 1.475 -9.546 1.00 23.11 H new ATOM 0 HG13 VAL A 55 2.504 0.325 -10.859 1.00 23.11 H new ATOM 0 HG21 VAL A 55 -0.463 1.209 -11.239 1.00 51.22 H new ATOM 0 HG22 VAL A 55 0.004 -0.506 -11.154 1.00 51.22 H new ATOM 0 HG23 VAL A 55 -1.228 0.137 -10.042 1.00 51.22 H new ATOM 933 N TRP A 56 1.894 0.459 -6.410 1.00 25.31 N ATOM 934 CA TRP A 56 2.908 0.829 -5.392 1.00 0.31 C ATOM 935 C TRP A 56 3.682 -0.411 -4.885 1.00 61.12 C ATOM 936 O TRP A 56 4.894 -0.421 -4.935 1.00 4.14 O ATOM 937 CB TRP A 56 2.287 1.588 -4.185 1.00 33.13 C ATOM 938 CG TRP A 56 3.330 2.164 -3.229 1.00 42.40 C ATOM 939 CD1 TRP A 56 3.928 3.390 -3.318 1.00 75.23 C ATOM 940 CD2 TRP A 56 3.923 1.526 -2.075 1.00 32.35 C ATOM 941 NE1 TRP A 56 4.820 3.562 -2.290 1.00 65.14 N ATOM 942 CE2 TRP A 56 4.840 2.436 -1.519 1.00 24.04 C ATOM 943 CE3 TRP A 56 3.758 0.283 -1.460 1.00 13.11 C ATOM 944 CZ2 TRP A 56 5.587 2.143 -0.379 1.00 1.32 C ATOM 945 CZ3 TRP A 56 4.500 -0.011 -0.335 1.00 2.00 C ATOM 946 CH2 TRP A 56 5.403 0.916 0.196 1.00 51.10 C ATOM 0 H TRP A 56 0.937 0.699 -6.150 1.00 25.31 H new ATOM 0 HA TRP A 56 3.605 1.502 -5.892 1.00 0.31 H new ATOM 0 HB2 TRP A 56 1.660 2.398 -4.558 1.00 33.13 H new ATOM 0 HB3 TRP A 56 1.636 0.909 -3.634 1.00 33.13 H new ATOM 0 HD1 TRP A 56 3.727 4.120 -4.088 1.00 75.23 H new ATOM 0 HE1 TRP A 56 5.380 4.399 -2.128 1.00 65.14 H new ATOM 0 HE3 TRP A 56 3.060 -0.438 -1.859 1.00 13.11 H new ATOM 0 HZ2 TRP A 56 6.284 2.857 0.034 1.00 1.32 H new ATOM 0 HZ3 TRP A 56 4.382 -0.972 0.143 1.00 2.00 H new ATOM 0 HH2 TRP A 56 5.967 0.657 1.080 1.00 51.10 H new ATOM 957 N PHE A 57 2.965 -1.448 -4.399 1.00 31.15 N ATOM 958 CA PHE A 57 3.597 -2.680 -3.827 1.00 23.45 C ATOM 959 C PHE A 57 4.453 -3.459 -4.864 1.00 55.22 C ATOM 960 O PHE A 57 5.426 -4.125 -4.492 1.00 74.30 O ATOM 961 CB PHE A 57 2.523 -3.602 -3.183 1.00 71.02 C ATOM 962 CG PHE A 57 2.011 -3.095 -1.835 1.00 11.23 C ATOM 963 CD1 PHE A 57 0.996 -2.143 -1.756 1.00 65.24 C ATOM 964 CD2 PHE A 57 2.567 -3.558 -0.639 1.00 42.43 C ATOM 965 CE1 PHE A 57 0.550 -1.677 -0.536 1.00 32.42 C ATOM 966 CE2 PHE A 57 2.119 -3.089 0.578 1.00 10.14 C ATOM 967 CZ PHE A 57 1.115 -2.147 0.630 1.00 73.03 C ATOM 0 H PHE A 57 1.945 -1.466 -4.387 1.00 31.15 H new ATOM 0 HA PHE A 57 4.285 -2.347 -3.050 1.00 23.45 H new ATOM 0 HB2 PHE A 57 1.681 -3.699 -3.869 1.00 71.02 H new ATOM 0 HB3 PHE A 57 2.944 -4.599 -3.051 1.00 71.02 H new ATOM 0 HD1 PHE A 57 0.551 -1.764 -2.664 1.00 65.24 H new ATOM 0 HD2 PHE A 57 3.358 -4.293 -0.668 1.00 42.43 H new ATOM 0 HE1 PHE A 57 -0.242 -0.944 -0.495 1.00 32.42 H new ATOM 0 HE2 PHE A 57 2.556 -3.461 1.493 1.00 10.14 H new ATOM 0 HZ PHE A 57 0.771 -1.777 1.584 1.00 73.03 H new ATOM 977 N GLN A 58 4.093 -3.357 -6.153 1.00 51.13 N ATOM 978 CA GLN A 58 4.881 -3.948 -7.265 1.00 24.42 C ATOM 979 C GLN A 58 6.157 -3.114 -7.551 1.00 23.35 C ATOM 980 O GLN A 58 7.263 -3.654 -7.651 1.00 22.34 O ATOM 981 CB GLN A 58 4.007 -4.031 -8.541 1.00 41.32 C ATOM 982 CG GLN A 58 2.742 -4.895 -8.390 1.00 54.23 C ATOM 983 CD GLN A 58 1.904 -4.942 -9.670 1.00 53.44 C ATOM 984 OE1 GLN A 58 0.981 -4.009 -9.823 1.00 3.43 O flip ATOM 985 NE2 GLN A 58 2.075 -5.819 -10.510 1.00 52.42 N flip ATOM 0 H GLN A 58 3.253 -2.867 -6.461 1.00 51.13 H new ATOM 0 HA GLN A 58 5.190 -4.951 -6.970 1.00 24.42 H new ATOM 0 HB2 GLN A 58 3.711 -3.023 -8.830 1.00 41.32 H new ATOM 0 HB3 GLN A 58 4.611 -4.432 -9.355 1.00 41.32 H new ATOM 0 HG2 GLN A 58 3.030 -5.909 -8.112 1.00 54.23 H new ATOM 0 HG3 GLN A 58 2.133 -4.502 -7.576 1.00 54.23 H new ATOM 0 HE21 GLN A 58 2.795 -6.528 -10.368 1.00 52.42 H new ATOM 0 HE22 GLN A 58 1.498 -5.840 -11.351 1.00 52.42 H new ATOM 994 N ASN A 59 5.969 -1.787 -7.656 1.00 35.13 N ATOM 995 CA ASN A 59 7.045 -0.807 -7.968 1.00 41.45 C ATOM 996 C ASN A 59 8.083 -0.733 -6.810 1.00 13.34 C ATOM 997 O ASN A 59 9.282 -0.536 -7.023 1.00 13.44 O ATOM 998 CB ASN A 59 6.398 0.595 -8.201 1.00 42.52 C ATOM 999 CG ASN A 59 7.199 1.532 -9.107 1.00 15.44 C ATOM 1000 OD1 ASN A 59 7.308 2.730 -8.852 1.00 11.35 O ATOM 1001 ND2 ASN A 59 7.696 1.015 -10.215 1.00 12.33 N ATOM 0 H ASN A 59 5.056 -1.351 -7.526 1.00 35.13 H new ATOM 0 HA ASN A 59 7.571 -1.128 -8.867 1.00 41.45 H new ATOM 0 HB2 ASN A 59 5.407 0.454 -8.633 1.00 42.52 H new ATOM 0 HB3 ASN A 59 6.258 1.080 -7.235 1.00 42.52 H new ATOM 0 HD21 ASN A 59 8.184 1.612 -10.883 1.00 12.33 H new ATOM 0 HD22 ASN A 59 7.592 0.018 -10.404 1.00 12.33 H new ATOM 1008 N ARG A 60 7.566 -0.903 -5.586 1.00 72.33 N ATOM 1009 CA ARG A 60 8.338 -0.916 -4.336 1.00 43.14 C ATOM 1010 C ARG A 60 9.186 -2.202 -4.236 1.00 41.02 C ATOM 1011 O ARG A 60 10.355 -2.151 -3.866 1.00 22.42 O ATOM 1012 CB ARG A 60 7.359 -0.812 -3.135 1.00 44.45 C ATOM 1013 CG ARG A 60 7.999 -0.870 -1.744 1.00 30.20 C ATOM 1014 CD ARG A 60 9.010 0.250 -1.493 1.00 44.43 C ATOM 1015 NE ARG A 60 9.490 0.211 -0.109 1.00 61.54 N ATOM 1016 CZ ARG A 60 10.728 0.027 0.285 1.00 51.30 C ATOM 1017 NH1 ARG A 60 11.701 -0.143 -0.568 1.00 13.51 N ATOM 1018 NH2 ARG A 60 10.974 0.025 1.549 1.00 22.32 N ATOM 0 H ARG A 60 6.567 -1.040 -5.433 1.00 72.33 H new ATOM 0 HA ARG A 60 9.019 -0.065 -4.322 1.00 43.14 H new ATOM 0 HB2 ARG A 60 6.807 0.124 -3.221 1.00 44.45 H new ATOM 0 HB3 ARG A 60 6.631 -1.620 -3.213 1.00 44.45 H new ATOM 0 HG2 ARG A 60 7.215 -0.817 -0.989 1.00 30.20 H new ATOM 0 HG3 ARG A 60 8.496 -1.832 -1.621 1.00 30.20 H new ATOM 0 HD2 ARG A 60 9.851 0.148 -2.178 1.00 44.43 H new ATOM 0 HD3 ARG A 60 8.548 1.216 -1.696 1.00 44.43 H new ATOM 0 HE ARG A 60 8.791 0.340 0.622 1.00 61.54 H new ATOM 0 HH11 ARG A 60 11.508 -0.135 -1.570 1.00 13.51 H new ATOM 0 HH12 ARG A 60 12.654 -0.284 -0.233 1.00 13.51 H new ATOM 0 HH21 ARG A 60 10.215 0.164 2.216 1.00 22.32 H new ATOM 0 HH22 ARG A 60 11.927 -0.116 1.883 1.00 22.32 H new ATOM 1032 N ARG A 61 8.567 -3.352 -4.578 1.00 73.02 N ATOM 1033 CA ARG A 61 9.267 -4.656 -4.642 1.00 43.12 C ATOM 1034 C ARG A 61 10.246 -4.742 -5.832 1.00 24.33 C ATOM 1035 O ARG A 61 11.154 -5.561 -5.808 1.00 71.01 O ATOM 1036 CB ARG A 61 8.262 -5.845 -4.675 1.00 12.01 C ATOM 1037 CG ARG A 61 7.811 -6.333 -3.282 1.00 31.53 C ATOM 1038 CD ARG A 61 6.834 -7.520 -3.361 1.00 5.24 C ATOM 1039 NE ARG A 61 5.478 -7.106 -3.767 1.00 2.52 N ATOM 1040 CZ ARG A 61 4.799 -7.591 -4.783 1.00 13.35 C ATOM 1041 NH1 ARG A 61 5.349 -8.411 -5.628 1.00 32.32 N ATOM 1042 NH2 ARG A 61 3.572 -7.223 -4.964 1.00 32.25 N ATOM 0 H ARG A 61 7.577 -3.405 -4.816 1.00 73.02 H new ATOM 0 HA ARG A 61 9.857 -4.730 -3.728 1.00 43.12 H new ATOM 0 HB2 ARG A 61 7.382 -5.546 -5.245 1.00 12.01 H new ATOM 0 HB3 ARG A 61 8.720 -6.678 -5.208 1.00 12.01 H new ATOM 0 HG2 ARG A 61 8.686 -6.625 -2.702 1.00 31.53 H new ATOM 0 HG3 ARG A 61 7.335 -5.510 -2.749 1.00 31.53 H new ATOM 0 HD2 ARG A 61 7.215 -8.254 -4.071 1.00 5.24 H new ATOM 0 HD3 ARG A 61 6.785 -8.012 -2.390 1.00 5.24 H new ATOM 0 HE ARG A 61 5.027 -6.380 -3.211 1.00 2.52 H new ATOM 0 HH11 ARG A 61 6.323 -8.689 -5.509 1.00 32.32 H new ATOM 0 HH12 ARG A 61 4.806 -8.777 -6.410 1.00 32.32 H new ATOM 0 HH21 ARG A 61 3.138 -6.561 -4.321 1.00 32.25 H new ATOM 0 HH22 ARG A 61 3.039 -7.595 -5.750 1.00 32.25 H new ATOM 1056 N ALA A 62 10.046 -3.908 -6.869 1.00 61.41 N ATOM 1057 CA ALA A 62 11.007 -3.782 -7.994 1.00 15.41 C ATOM 1058 C ALA A 62 12.332 -3.136 -7.510 1.00 50.32 C ATOM 1059 O ALA A 62 13.429 -3.562 -7.892 1.00 31.21 O ATOM 1060 CB ALA A 62 10.380 -2.961 -9.135 1.00 74.32 C ATOM 0 H ALA A 62 9.226 -3.307 -6.956 1.00 61.41 H new ATOM 0 HA ALA A 62 11.238 -4.778 -8.372 1.00 15.41 H new ATOM 0 HB1 ALA A 62 11.093 -2.874 -9.955 1.00 74.32 H new ATOM 0 HB2 ALA A 62 9.478 -3.460 -9.489 1.00 74.32 H new ATOM 0 HB3 ALA A 62 10.125 -1.966 -8.770 1.00 74.32 H new