USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=9 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 37 TYR OH : rot 165:sc= 0.247 USER MOD Set 1.2: A 41 GLN : amide:sc= 0.366 X(o=0.61,f=0.37) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.533 USER MOD Single : A 18 SER OG : rot -72:sc= 0.159 USER MOD Single : A 19 TYR OH : rot -166:sc= 0.691 USER MOD Single : A 20 GLN : amide:sc= 0.111 K(o=0.11,f=-4.5!) USER MOD Single : A 26 LYS NZ :NH3+ 153:sc= 0.658 (180deg=0.298) USER MOD Single : A 29 GLN : amide:sc= -0.735 K(o=-0.73,f=-0.18) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -120:sc= 0.493 USER MOD Single : A 32 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.14) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -73:sc= 0.984 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.0431 X(o=-0.043,f=-0.14) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 59 ASN : amide:sc= 0.573 K(o=0.57,f=0) USER MOD ----------------------------------------------------------------- ATOM 261 N PHE A 16 2.114 10.906 -4.351 1.00 2.20 N ATOM 262 CA PHE A 16 1.900 10.327 -3.004 1.00 10.32 C ATOM 263 C PHE A 16 2.542 11.263 -1.945 1.00 22.15 C ATOM 264 O PHE A 16 3.709 11.663 -2.100 1.00 23.42 O ATOM 265 CB PHE A 16 2.530 8.910 -2.879 1.00 40.21 C ATOM 266 CG PHE A 16 2.002 7.844 -3.852 1.00 12.45 C ATOM 267 CD1 PHE A 16 0.717 7.316 -3.710 1.00 14.10 C ATOM 268 CD2 PHE A 16 2.800 7.339 -4.884 1.00 2.02 C ATOM 269 CE1 PHE A 16 0.250 6.328 -4.564 1.00 0.03 C ATOM 270 CE2 PHE A 16 2.330 6.356 -5.739 1.00 70.41 C ATOM 271 CZ PHE A 16 1.056 5.849 -5.577 1.00 22.42 C ATOM 0 HA PHE A 16 0.826 10.235 -2.841 1.00 10.32 H new ATOM 0 HB2 PHE A 16 3.607 9.000 -3.021 1.00 40.21 H new ATOM 0 HB3 PHE A 16 2.372 8.553 -1.861 1.00 40.21 H new ATOM 0 HD1 PHE A 16 0.076 7.683 -2.922 1.00 14.10 H new ATOM 0 HD2 PHE A 16 3.801 7.723 -5.016 1.00 2.02 H new ATOM 0 HE1 PHE A 16 -0.747 5.932 -4.436 1.00 0.03 H new ATOM 0 HE2 PHE A 16 2.961 5.986 -6.533 1.00 70.41 H new ATOM 0 HZ PHE A 16 0.691 5.080 -6.241 1.00 22.42 H new ATOM 281 N THR A 17 1.784 11.619 -0.887 1.00 53.12 N ATOM 282 CA THR A 17 2.310 12.435 0.243 1.00 44.44 C ATOM 283 C THR A 17 3.152 11.569 1.197 1.00 73.31 C ATOM 284 O THR A 17 3.128 10.338 1.101 1.00 23.11 O ATOM 285 CB THR A 17 1.167 13.118 1.078 1.00 53.52 C ATOM 286 OG1 THR A 17 0.406 12.134 1.806 1.00 24.32 O ATOM 287 CG2 THR A 17 0.225 13.938 0.179 1.00 44.31 C ATOM 0 H THR A 17 0.803 11.357 -0.786 1.00 53.12 H new ATOM 0 HA THR A 17 2.924 13.214 -0.209 1.00 44.44 H new ATOM 0 HB THR A 17 1.646 13.795 1.785 1.00 53.52 H new ATOM 0 HG1 THR A 17 -0.299 12.580 2.320 1.00 24.32 H new ATOM 0 HG21 THR A 17 -0.553 14.396 0.789 1.00 44.31 H new ATOM 0 HG22 THR A 17 0.794 14.717 -0.329 1.00 44.31 H new ATOM 0 HG23 THR A 17 -0.234 13.282 -0.561 1.00 44.31 H new ATOM 295 N SER A 18 3.884 12.219 2.127 1.00 52.43 N ATOM 296 CA SER A 18 4.675 11.506 3.168 1.00 43.35 C ATOM 297 C SER A 18 3.770 10.564 3.997 1.00 14.33 C ATOM 298 O SER A 18 4.073 9.384 4.149 1.00 43.31 O ATOM 299 CB SER A 18 5.386 12.513 4.109 1.00 12.11 C ATOM 300 OG SER A 18 6.205 11.848 5.073 1.00 41.03 O ATOM 0 H SER A 18 3.947 13.235 2.183 1.00 52.43 H new ATOM 0 HA SER A 18 5.431 10.909 2.658 1.00 43.35 H new ATOM 0 HB2 SER A 18 5.999 13.193 3.518 1.00 12.11 H new ATOM 0 HB3 SER A 18 4.640 13.120 4.622 1.00 12.11 H new ATOM 0 HG SER A 18 5.635 11.405 5.736 1.00 41.03 H new ATOM 306 N TYR A 19 2.640 11.115 4.492 1.00 54.31 N ATOM 307 CA TYR A 19 1.596 10.358 5.233 1.00 1.12 C ATOM 308 C TYR A 19 1.149 9.070 4.484 1.00 51.14 C ATOM 309 O TYR A 19 1.123 7.978 5.074 1.00 13.10 O ATOM 310 CB TYR A 19 0.369 11.278 5.492 1.00 55.04 C ATOM 311 CG TYR A 19 -0.848 10.566 6.112 1.00 33.22 C ATOM 312 CD1 TYR A 19 -0.863 10.190 7.461 1.00 12.31 C ATOM 313 CD2 TYR A 19 -1.975 10.250 5.340 1.00 55.14 C ATOM 314 CE1 TYR A 19 -1.951 9.535 8.010 1.00 34.24 C ATOM 315 CE2 TYR A 19 -3.060 9.598 5.888 1.00 73.05 C ATOM 316 CZ TYR A 19 -3.046 9.243 7.223 1.00 33.33 C ATOM 317 OH TYR A 19 -4.130 8.597 7.773 1.00 21.15 O ATOM 0 H TYR A 19 2.421 12.106 4.390 1.00 54.31 H new ATOM 0 HA TYR A 19 2.032 10.041 6.180 1.00 1.12 H new ATOM 0 HB2 TYR A 19 0.673 12.090 6.152 1.00 55.04 H new ATOM 0 HB3 TYR A 19 0.066 11.731 4.548 1.00 55.04 H new ATOM 0 HD1 TYR A 19 -0.010 10.415 8.084 1.00 12.31 H new ATOM 0 HD2 TYR A 19 -1.994 10.523 4.295 1.00 55.14 H new ATOM 0 HE1 TYR A 19 -1.943 9.253 9.052 1.00 34.24 H new ATOM 0 HE2 TYR A 19 -3.918 9.366 5.275 1.00 73.05 H new ATOM 0 HH TYR A 19 -4.713 8.269 7.057 1.00 21.15 H new ATOM 327 N GLN A 20 0.796 9.229 3.189 1.00 5.24 N ATOM 328 CA GLN A 20 0.360 8.104 2.324 1.00 75.42 C ATOM 329 C GLN A 20 1.466 7.030 2.205 1.00 63.42 C ATOM 330 O GLN A 20 1.220 5.869 2.499 1.00 11.02 O ATOM 331 CB GLN A 20 -0.069 8.625 0.921 1.00 20.43 C ATOM 332 CG GLN A 20 -1.300 9.556 0.950 1.00 31.52 C ATOM 333 CD GLN A 20 -1.707 10.105 -0.424 1.00 0.14 C ATOM 334 OE1 GLN A 20 -0.884 10.279 -1.313 1.00 23.40 O ATOM 335 NE2 GLN A 20 -2.980 10.405 -0.601 1.00 50.11 N ATOM 0 H GLN A 20 0.804 10.132 2.715 1.00 5.24 H new ATOM 0 HA GLN A 20 -0.506 7.634 2.791 1.00 75.42 H new ATOM 0 HB2 GLN A 20 0.768 9.159 0.471 1.00 20.43 H new ATOM 0 HB3 GLN A 20 -0.286 7.772 0.278 1.00 20.43 H new ATOM 0 HG2 GLN A 20 -2.143 9.012 1.375 1.00 31.52 H new ATOM 0 HG3 GLN A 20 -1.092 10.393 1.616 1.00 31.52 H new ATOM 0 HE21 GLN A 20 -3.650 10.252 0.153 1.00 50.11 H new ATOM 0 HE22 GLN A 20 -3.294 10.790 -1.492 1.00 50.11 H new ATOM 344 N LEU A 21 2.693 7.463 1.848 1.00 42.33 N ATOM 345 CA LEU A 21 3.883 6.578 1.698 1.00 34.41 C ATOM 346 C LEU A 21 4.195 5.761 2.982 1.00 64.54 C ATOM 347 O LEU A 21 4.578 4.592 2.895 1.00 54.54 O ATOM 348 CB LEU A 21 5.130 7.429 1.310 1.00 32.11 C ATOM 349 CG LEU A 21 5.114 8.046 -0.125 1.00 32.31 C ATOM 350 CD1 LEU A 21 6.261 9.061 -0.320 1.00 72.34 C ATOM 351 CD2 LEU A 21 5.160 6.938 -1.202 1.00 20.14 C ATOM 0 H LEU A 21 2.895 8.444 1.653 1.00 42.33 H new ATOM 0 HA LEU A 21 3.647 5.864 0.909 1.00 34.41 H new ATOM 0 HB2 LEU A 21 5.232 8.239 2.032 1.00 32.11 H new ATOM 0 HB3 LEU A 21 6.017 6.803 1.406 1.00 32.11 H new ATOM 0 HG LEU A 21 4.176 8.590 -0.240 1.00 32.31 H new ATOM 0 HD11 LEU A 21 6.218 9.469 -1.330 1.00 72.34 H new ATOM 0 HD12 LEU A 21 6.158 9.870 0.403 1.00 72.34 H new ATOM 0 HD13 LEU A 21 7.218 8.561 -0.171 1.00 72.34 H new ATOM 0 HD21 LEU A 21 5.148 7.393 -2.193 1.00 20.14 H new ATOM 0 HD22 LEU A 21 6.071 6.352 -1.083 1.00 20.14 H new ATOM 0 HD23 LEU A 21 4.293 6.287 -1.091 1.00 20.14 H new ATOM 363 N GLU A 22 4.024 6.396 4.157 1.00 15.31 N ATOM 364 CA GLU A 22 4.318 5.775 5.471 1.00 62.33 C ATOM 365 C GLU A 22 3.262 4.712 5.855 1.00 25.01 C ATOM 366 O GLU A 22 3.617 3.656 6.374 1.00 23.50 O ATOM 367 CB GLU A 22 4.420 6.868 6.569 1.00 32.35 C ATOM 368 CG GLU A 22 5.585 7.855 6.376 1.00 3.44 C ATOM 369 CD GLU A 22 5.590 8.991 7.415 1.00 32.22 C ATOM 370 OE1 GLU A 22 4.876 10.000 7.220 1.00 3.11 O ATOM 371 OE2 GLU A 22 6.301 8.877 8.434 1.00 71.11 O ATOM 0 H GLU A 22 3.679 7.353 4.227 1.00 15.31 H new ATOM 0 HA GLU A 22 5.277 5.263 5.390 1.00 62.33 H new ATOM 0 HB2 GLU A 22 3.485 7.428 6.595 1.00 32.35 H new ATOM 0 HB3 GLU A 22 4.528 6.383 7.539 1.00 32.35 H new ATOM 0 HG2 GLU A 22 6.528 7.311 6.436 1.00 3.44 H new ATOM 0 HG3 GLU A 22 5.528 8.285 5.376 1.00 3.44 H new ATOM 378 N GLU A 23 1.973 5.011 5.602 1.00 15.14 N ATOM 379 CA GLU A 23 0.860 4.043 5.811 1.00 41.02 C ATOM 380 C GLU A 23 0.937 2.855 4.813 1.00 54.31 C ATOM 381 O GLU A 23 0.632 1.715 5.170 1.00 2.12 O ATOM 382 CB GLU A 23 -0.509 4.766 5.690 1.00 45.34 C ATOM 383 CG GLU A 23 -0.874 5.692 6.875 1.00 42.14 C ATOM 384 CD GLU A 23 -1.161 4.917 8.181 1.00 42.11 C ATOM 385 OE1 GLU A 23 -2.188 4.208 8.247 1.00 41.31 O ATOM 386 OE2 GLU A 23 -0.373 5.006 9.140 1.00 73.42 O ATOM 0 H GLU A 23 1.668 5.919 5.250 1.00 15.14 H new ATOM 0 HA GLU A 23 0.959 3.633 6.816 1.00 41.02 H new ATOM 0 HB2 GLU A 23 -0.509 5.357 4.774 1.00 45.34 H new ATOM 0 HB3 GLU A 23 -1.291 4.014 5.584 1.00 45.34 H new ATOM 0 HG2 GLU A 23 -0.057 6.392 7.047 1.00 42.14 H new ATOM 0 HG3 GLU A 23 -1.750 6.284 6.610 1.00 42.14 H new ATOM 393 N LEU A 24 1.342 3.148 3.563 1.00 45.45 N ATOM 394 CA LEU A 24 1.561 2.124 2.511 1.00 5.25 C ATOM 395 C LEU A 24 2.696 1.152 2.922 1.00 74.15 C ATOM 396 O LEU A 24 2.549 -0.070 2.831 1.00 40.43 O ATOM 397 CB LEU A 24 1.910 2.818 1.160 1.00 24.33 C ATOM 398 CG LEU A 24 0.757 3.594 0.435 1.00 21.32 C ATOM 399 CD1 LEU A 24 1.318 4.534 -0.658 1.00 60.41 C ATOM 400 CD2 LEU A 24 -0.293 2.629 -0.158 1.00 40.21 C ATOM 0 H LEU A 24 1.528 4.100 3.249 1.00 45.45 H new ATOM 0 HA LEU A 24 0.644 1.548 2.390 1.00 5.25 H new ATOM 0 HB2 LEU A 24 2.727 3.517 1.340 1.00 24.33 H new ATOM 0 HB3 LEU A 24 2.287 2.057 0.477 1.00 24.33 H new ATOM 0 HG LEU A 24 0.257 4.206 1.186 1.00 21.32 H new ATOM 0 HD11 LEU A 24 0.495 5.059 -1.144 1.00 60.41 H new ATOM 0 HD12 LEU A 24 1.993 5.259 -0.203 1.00 60.41 H new ATOM 0 HD13 LEU A 24 1.862 3.947 -1.398 1.00 60.41 H new ATOM 0 HD21 LEU A 24 -1.077 3.203 -0.653 1.00 40.21 H new ATOM 0 HD22 LEU A 24 0.186 1.970 -0.882 1.00 40.21 H new ATOM 0 HD23 LEU A 24 -0.731 2.032 0.642 1.00 40.21 H new ATOM 412 N GLU A 25 3.828 1.728 3.381 1.00 42.40 N ATOM 413 CA GLU A 25 5.013 0.978 3.808 1.00 54.34 C ATOM 414 C GLU A 25 4.760 0.200 5.122 1.00 72.23 C ATOM 415 O GLU A 25 5.327 -0.860 5.337 1.00 22.22 O ATOM 416 CB GLU A 25 6.197 1.957 3.976 1.00 31.43 C ATOM 417 CG GLU A 25 7.551 1.261 4.115 1.00 24.34 C ATOM 418 CD GLU A 25 8.709 2.222 4.422 1.00 51.43 C ATOM 419 OE1 GLU A 25 9.085 3.015 3.535 1.00 32.52 O ATOM 420 OE2 GLU A 25 9.246 2.192 5.552 1.00 64.44 O ATOM 0 H GLU A 25 3.939 2.739 3.464 1.00 42.40 H new ATOM 0 HA GLU A 25 5.249 0.239 3.042 1.00 54.34 H new ATOM 0 HB2 GLU A 25 6.229 2.627 3.117 1.00 31.43 H new ATOM 0 HB3 GLU A 25 6.024 2.576 4.856 1.00 31.43 H new ATOM 0 HG2 GLU A 25 7.488 0.517 4.909 1.00 24.34 H new ATOM 0 HG3 GLU A 25 7.770 0.724 3.192 1.00 24.34 H new ATOM 427 N LYS A 26 3.908 0.767 5.978 1.00 44.11 N ATOM 428 CA LYS A 26 3.398 0.127 7.216 1.00 63.21 C ATOM 429 C LYS A 26 2.737 -1.248 6.916 1.00 43.00 C ATOM 430 O LYS A 26 2.999 -2.242 7.607 1.00 13.02 O ATOM 431 CB LYS A 26 2.400 1.125 7.860 1.00 34.24 C ATOM 432 CG LYS A 26 1.421 0.592 8.929 1.00 64.43 C ATOM 433 CD LYS A 26 0.386 1.690 9.294 1.00 62.23 C ATOM 434 CE LYS A 26 -0.718 1.235 10.253 1.00 70.43 C ATOM 435 NZ LYS A 26 -1.710 2.320 10.489 1.00 35.04 N ATOM 0 H LYS A 26 3.538 1.707 5.836 1.00 44.11 H new ATOM 0 HA LYS A 26 4.215 -0.087 7.906 1.00 63.21 H new ATOM 0 HB2 LYS A 26 2.979 1.930 8.311 1.00 34.24 H new ATOM 0 HB3 LYS A 26 1.809 1.568 7.059 1.00 34.24 H new ATOM 0 HG2 LYS A 26 0.908 -0.294 8.555 1.00 64.43 H new ATOM 0 HG3 LYS A 26 1.972 0.289 9.820 1.00 64.43 H new ATOM 0 HD2 LYS A 26 0.913 2.533 9.742 1.00 62.23 H new ATOM 0 HD3 LYS A 26 -0.076 2.054 8.376 1.00 62.23 H new ATOM 0 HE2 LYS A 26 -1.223 0.361 9.842 1.00 70.43 H new ATOM 0 HE3 LYS A 26 -0.276 0.931 11.202 1.00 70.43 H new ATOM 0 HZ1 LYS A 26 -2.631 1.902 10.732 1.00 35.04 H new ATOM 0 HZ2 LYS A 26 -1.386 2.922 11.273 1.00 35.04 H new ATOM 0 HZ3 LYS A 26 -1.807 2.895 9.628 1.00 35.04 H new ATOM 449 N VAL A 27 1.901 -1.288 5.860 1.00 4.13 N ATOM 450 CA VAL A 27 1.269 -2.537 5.368 1.00 53.21 C ATOM 451 C VAL A 27 2.279 -3.393 4.543 1.00 63.32 C ATOM 452 O VAL A 27 2.161 -4.615 4.504 1.00 33.10 O ATOM 453 CB VAL A 27 -0.020 -2.200 4.523 1.00 51.43 C ATOM 454 CG1 VAL A 27 -0.725 -3.472 3.971 1.00 62.20 C ATOM 455 CG2 VAL A 27 -1.011 -1.343 5.358 1.00 4.45 C ATOM 0 H VAL A 27 1.643 -0.460 5.323 1.00 4.13 H new ATOM 0 HA VAL A 27 0.968 -3.133 6.230 1.00 53.21 H new ATOM 0 HB VAL A 27 0.310 -1.623 3.659 1.00 51.43 H new ATOM 0 HG11 VAL A 27 -1.605 -3.180 3.398 1.00 62.20 H new ATOM 0 HG12 VAL A 27 -0.037 -4.019 3.326 1.00 62.20 H new ATOM 0 HG13 VAL A 27 -1.028 -4.110 4.802 1.00 62.20 H new ATOM 0 HG21 VAL A 27 -1.894 -1.120 4.759 1.00 4.45 H new ATOM 0 HG22 VAL A 27 -1.308 -1.895 6.250 1.00 4.45 H new ATOM 0 HG23 VAL A 27 -0.528 -0.411 5.652 1.00 4.45 H new ATOM 465 N PHE A 28 3.287 -2.735 3.923 1.00 2.23 N ATOM 466 CA PHE A 28 4.363 -3.414 3.137 1.00 54.05 C ATOM 467 C PHE A 28 5.329 -4.219 4.058 1.00 64.23 C ATOM 468 O PHE A 28 5.866 -5.261 3.650 1.00 32.43 O ATOM 469 CB PHE A 28 5.143 -2.370 2.291 1.00 63.11 C ATOM 470 CG PHE A 28 6.187 -2.945 1.326 1.00 44.51 C ATOM 471 CD1 PHE A 28 5.796 -3.553 0.130 1.00 14.43 C ATOM 472 CD2 PHE A 28 7.557 -2.873 1.602 1.00 35.43 C ATOM 473 CE1 PHE A 28 6.728 -4.065 -0.753 1.00 43.04 C ATOM 474 CE2 PHE A 28 8.493 -3.387 0.717 1.00 24.32 C ATOM 475 CZ PHE A 28 8.076 -3.984 -0.459 1.00 51.03 C ATOM 0 H PHE A 28 3.384 -1.720 3.949 1.00 2.23 H new ATOM 0 HA PHE A 28 3.890 -4.130 2.465 1.00 54.05 H new ATOM 0 HB2 PHE A 28 4.425 -1.786 1.715 1.00 63.11 H new ATOM 0 HB3 PHE A 28 5.644 -1.680 2.970 1.00 63.11 H new ATOM 0 HD1 PHE A 28 4.745 -3.624 -0.109 1.00 14.43 H new ATOM 0 HD2 PHE A 28 7.891 -2.410 2.519 1.00 35.43 H new ATOM 0 HE1 PHE A 28 6.403 -4.528 -1.673 1.00 43.04 H new ATOM 0 HE2 PHE A 28 9.546 -3.321 0.946 1.00 24.32 H new ATOM 0 HZ PHE A 28 8.804 -4.387 -1.148 1.00 51.03 H new ATOM 485 N GLN A 29 5.544 -3.723 5.299 1.00 22.21 N ATOM 486 CA GLN A 29 6.356 -4.431 6.324 1.00 3.22 C ATOM 487 C GLN A 29 5.605 -5.672 6.863 1.00 42.43 C ATOM 488 O GLN A 29 6.228 -6.652 7.289 1.00 75.12 O ATOM 489 CB GLN A 29 6.718 -3.484 7.507 1.00 72.32 C ATOM 490 CG GLN A 29 7.532 -2.220 7.138 1.00 22.53 C ATOM 491 CD GLN A 29 8.863 -2.492 6.428 1.00 74.44 C ATOM 492 OE1 GLN A 29 9.495 -3.528 6.621 1.00 74.14 O ATOM 493 NE2 GLN A 29 9.322 -1.543 5.627 1.00 50.22 N ATOM 0 H GLN A 29 5.166 -2.831 5.618 1.00 22.21 H new ATOM 0 HA GLN A 29 7.278 -4.756 5.841 1.00 3.22 H new ATOM 0 HB2 GLN A 29 5.793 -3.169 7.990 1.00 72.32 H new ATOM 0 HB3 GLN A 29 7.284 -4.055 8.243 1.00 72.32 H new ATOM 0 HG2 GLN A 29 6.919 -1.585 6.498 1.00 22.53 H new ATOM 0 HG3 GLN A 29 7.732 -1.656 8.049 1.00 22.53 H new ATOM 0 HE21 GLN A 29 8.780 -0.691 5.482 1.00 50.22 H new ATOM 0 HE22 GLN A 29 10.218 -1.663 5.155 1.00 50.22 H new ATOM 502 N LYS A 30 4.262 -5.602 6.852 1.00 33.23 N ATOM 503 CA LYS A 30 3.383 -6.718 7.263 1.00 25.14 C ATOM 504 C LYS A 30 3.191 -7.744 6.113 1.00 2.50 C ATOM 505 O LYS A 30 3.087 -8.951 6.361 1.00 20.35 O ATOM 506 CB LYS A 30 2.008 -6.170 7.719 1.00 24.32 C ATOM 507 CG LYS A 30 2.067 -5.203 8.922 1.00 22.20 C ATOM 508 CD LYS A 30 0.663 -4.824 9.449 1.00 13.10 C ATOM 509 CE LYS A 30 0.720 -3.860 10.650 1.00 25.33 C ATOM 510 NZ LYS A 30 -0.616 -3.653 11.262 1.00 75.14 N ATOM 0 H LYS A 30 3.752 -4.769 6.558 1.00 33.23 H new ATOM 0 HA LYS A 30 3.863 -7.233 8.095 1.00 25.14 H new ATOM 0 HB2 LYS A 30 1.540 -5.656 6.879 1.00 24.32 H new ATOM 0 HB3 LYS A 30 1.364 -7.011 7.977 1.00 24.32 H new ATOM 0 HG2 LYS A 30 2.641 -5.664 9.726 1.00 22.20 H new ATOM 0 HG3 LYS A 30 2.598 -4.297 8.630 1.00 22.20 H new ATOM 0 HD2 LYS A 30 0.090 -4.363 8.645 1.00 13.10 H new ATOM 0 HD3 LYS A 30 0.132 -5.730 9.740 1.00 13.10 H new ATOM 0 HE2 LYS A 30 1.405 -4.256 11.400 1.00 25.33 H new ATOM 0 HE3 LYS A 30 1.123 -2.900 10.326 1.00 25.33 H new ATOM 0 HZ1 LYS A 30 -0.532 -2.998 12.066 1.00 75.14 H new ATOM 0 HZ2 LYS A 30 -1.264 -3.251 10.554 1.00 75.14 H new ATOM 0 HZ3 LYS A 30 -0.990 -4.564 11.595 1.00 75.14 H new ATOM 524 N THR A 31 3.139 -7.242 4.860 1.00 74.14 N ATOM 525 CA THR A 31 2.984 -8.076 3.643 1.00 41.32 C ATOM 526 C THR A 31 3.425 -7.304 2.378 1.00 52.11 C ATOM 527 O THR A 31 3.063 -6.149 2.186 1.00 34.54 O ATOM 528 CB THR A 31 1.524 -8.620 3.447 1.00 14.11 C ATOM 529 OG1 THR A 31 1.465 -9.438 2.263 1.00 31.11 O ATOM 530 CG2 THR A 31 0.462 -7.504 3.352 1.00 24.11 C ATOM 0 H THR A 31 3.203 -6.244 4.661 1.00 74.14 H new ATOM 0 HA THR A 31 3.635 -8.938 3.791 1.00 41.32 H new ATOM 0 HB THR A 31 1.289 -9.207 4.335 1.00 14.11 H new ATOM 0 HG1 THR A 31 0.819 -9.056 1.633 1.00 31.11 H new ATOM 0 HG21 THR A 31 -0.523 -7.950 3.217 1.00 24.11 H new ATOM 0 HG22 THR A 31 0.471 -6.914 4.269 1.00 24.11 H new ATOM 0 HG23 THR A 31 0.687 -6.859 2.503 1.00 24.11 H new ATOM 538 N HIS A 32 4.207 -7.967 1.512 1.00 72.21 N ATOM 539 CA HIS A 32 4.742 -7.364 0.265 1.00 13.11 C ATOM 540 C HIS A 32 3.710 -7.406 -0.894 1.00 2.34 C ATOM 541 O HIS A 32 3.913 -6.787 -1.945 1.00 21.54 O ATOM 542 CB HIS A 32 6.047 -8.092 -0.136 1.00 32.23 C ATOM 543 CG HIS A 32 7.147 -7.964 0.884 1.00 10.11 C ATOM 544 ND1 HIS A 32 7.183 -8.689 2.055 1.00 72.24 N ATOM 545 CD2 HIS A 32 8.244 -7.177 0.909 1.00 75.32 C ATOM 546 CE1 HIS A 32 8.248 -8.352 2.749 1.00 30.34 C ATOM 547 NE2 HIS A 32 8.909 -7.436 2.083 1.00 2.51 N ATOM 0 H HIS A 32 4.491 -8.937 1.650 1.00 72.21 H new ATOM 0 HA HIS A 32 4.953 -6.312 0.458 1.00 13.11 H new ATOM 0 HB2 HIS A 32 5.830 -9.149 -0.293 1.00 32.23 H new ATOM 0 HB3 HIS A 32 6.398 -7.693 -1.088 1.00 32.23 H new ATOM 0 HD2 HIS A 32 8.544 -6.473 0.146 1.00 75.32 H new ATOM 0 HE1 HIS A 32 8.531 -8.761 3.708 1.00 30.34 H new ATOM 0 HE2 HIS A 32 9.774 -6.989 2.387 1.00 2.51 H new ATOM 556 N TYR A 33 2.605 -8.132 -0.668 1.00 51.24 N ATOM 557 CA TYR A 33 1.503 -8.308 -1.630 1.00 13.14 C ATOM 558 C TYR A 33 0.154 -8.156 -0.867 1.00 40.21 C ATOM 559 O TYR A 33 -0.223 -9.043 -0.089 1.00 74.44 O ATOM 560 CB TYR A 33 1.629 -9.692 -2.362 1.00 34.23 C ATOM 561 CG TYR A 33 1.725 -10.947 -1.455 1.00 53.51 C ATOM 562 CD1 TYR A 33 2.812 -11.142 -0.590 1.00 3.52 C ATOM 563 CD2 TYR A 33 0.730 -11.937 -1.461 1.00 3.30 C ATOM 564 CE1 TYR A 33 2.905 -12.255 0.223 1.00 32.44 C ATOM 565 CE2 TYR A 33 0.822 -13.055 -0.647 1.00 1.31 C ATOM 566 CZ TYR A 33 1.909 -13.209 0.192 1.00 71.44 C ATOM 567 OH TYR A 33 2.001 -14.321 1.011 1.00 3.22 O ATOM 0 H TYR A 33 2.448 -8.626 0.210 1.00 51.24 H new ATOM 0 HA TYR A 33 1.547 -7.545 -2.407 1.00 13.14 H new ATOM 0 HB2 TYR A 33 0.767 -9.811 -3.019 1.00 34.23 H new ATOM 0 HB3 TYR A 33 2.513 -9.662 -2.999 1.00 34.23 H new ATOM 0 HD1 TYR A 33 3.598 -10.402 -0.559 1.00 3.52 H new ATOM 0 HD2 TYR A 33 -0.124 -11.825 -2.113 1.00 3.30 H new ATOM 0 HE1 TYR A 33 3.753 -12.378 0.880 1.00 32.44 H new ATOM 0 HE2 TYR A 33 0.045 -13.805 -0.668 1.00 1.31 H new ATOM 0 HH TYR A 33 1.220 -14.896 0.871 1.00 3.22 H new ATOM 577 N PRO A 34 -0.595 -7.019 -1.055 1.00 11.24 N ATOM 578 CA PRO A 34 -1.754 -6.688 -0.194 1.00 4.20 C ATOM 579 C PRO A 34 -2.985 -7.603 -0.460 1.00 23.41 C ATOM 580 O PRO A 34 -3.430 -7.750 -1.607 1.00 71.53 O ATOM 581 CB PRO A 34 -2.038 -5.200 -0.542 1.00 4.31 C ATOM 582 CG PRO A 34 -1.594 -5.063 -1.973 1.00 55.12 C ATOM 583 CD PRO A 34 -0.405 -6.009 -2.130 1.00 44.40 C ATOM 0 HA PRO A 34 -1.547 -6.846 0.864 1.00 4.20 H new ATOM 0 HB2 PRO A 34 -3.095 -4.959 -0.428 1.00 4.31 H new ATOM 0 HB3 PRO A 34 -1.486 -4.526 0.112 1.00 4.31 H new ATOM 0 HG2 PRO A 34 -2.398 -5.328 -2.659 1.00 55.12 H new ATOM 0 HG3 PRO A 34 -1.309 -4.035 -2.198 1.00 55.12 H new ATOM 0 HD2 PRO A 34 -0.394 -6.474 -3.116 1.00 44.40 H new ATOM 0 HD3 PRO A 34 0.542 -5.481 -2.017 1.00 44.40 H new ATOM 591 N ASP A 35 -3.492 -8.238 0.617 1.00 3.02 N ATOM 592 CA ASP A 35 -4.752 -9.020 0.594 1.00 31.43 C ATOM 593 C ASP A 35 -5.943 -8.115 0.199 1.00 30.11 C ATOM 594 O ASP A 35 -5.856 -6.890 0.336 1.00 14.43 O ATOM 595 CB ASP A 35 -5.017 -9.628 1.989 1.00 11.01 C ATOM 596 CG ASP A 35 -3.856 -10.480 2.506 1.00 13.53 C ATOM 597 OD1 ASP A 35 -2.901 -9.916 3.081 1.00 52.43 O ATOM 598 OD2 ASP A 35 -3.878 -11.717 2.326 1.00 74.21 O ATOM 0 H ASP A 35 -3.040 -8.225 1.531 1.00 3.02 H new ATOM 0 HA ASP A 35 -4.650 -9.817 -0.142 1.00 31.43 H new ATOM 0 HB2 ASP A 35 -5.212 -8.823 2.698 1.00 11.01 H new ATOM 0 HB3 ASP A 35 -5.918 -10.240 1.946 1.00 11.01 H new ATOM 603 N VAL A 36 -7.054 -8.723 -0.251 1.00 65.42 N ATOM 604 CA VAL A 36 -8.246 -7.965 -0.713 1.00 73.13 C ATOM 605 C VAL A 36 -8.747 -6.944 0.348 1.00 2.23 C ATOM 606 O VAL A 36 -9.029 -5.796 0.012 1.00 5.21 O ATOM 607 CB VAL A 36 -9.417 -8.921 -1.160 1.00 11.04 C ATOM 608 CG1 VAL A 36 -9.899 -9.832 -0.004 1.00 15.10 C ATOM 609 CG2 VAL A 36 -10.599 -8.128 -1.786 1.00 73.55 C ATOM 0 H VAL A 36 -7.158 -9.736 -0.307 1.00 65.42 H new ATOM 0 HA VAL A 36 -7.922 -7.399 -1.586 1.00 73.13 H new ATOM 0 HB VAL A 36 -9.012 -9.573 -1.934 1.00 11.04 H new ATOM 0 HG11 VAL A 36 -10.706 -10.473 -0.358 1.00 15.10 H new ATOM 0 HG12 VAL A 36 -9.070 -10.450 0.342 1.00 15.10 H new ATOM 0 HG13 VAL A 36 -10.260 -9.215 0.819 1.00 15.10 H new ATOM 0 HG21 VAL A 36 -11.386 -8.821 -2.082 1.00 73.55 H new ATOM 0 HG22 VAL A 36 -10.992 -7.423 -1.054 1.00 73.55 H new ATOM 0 HG23 VAL A 36 -10.248 -7.583 -2.662 1.00 73.55 H new ATOM 619 N TYR A 37 -8.780 -7.364 1.633 1.00 54.22 N ATOM 620 CA TYR A 37 -9.225 -6.508 2.756 1.00 20.14 C ATOM 621 C TYR A 37 -8.091 -5.568 3.250 1.00 25.02 C ATOM 622 O TYR A 37 -8.365 -4.474 3.768 1.00 34.11 O ATOM 623 CB TYR A 37 -9.764 -7.384 3.920 1.00 11.25 C ATOM 624 CG TYR A 37 -10.558 -6.590 4.973 1.00 4.24 C ATOM 625 CD1 TYR A 37 -11.863 -6.165 4.707 1.00 2.11 C ATOM 626 CD2 TYR A 37 -10.005 -6.235 6.211 1.00 63.41 C ATOM 627 CE1 TYR A 37 -12.586 -5.434 5.633 1.00 2.14 C ATOM 628 CE2 TYR A 37 -10.727 -5.500 7.135 1.00 10.21 C ATOM 629 CZ TYR A 37 -12.012 -5.099 6.840 1.00 45.14 C ATOM 630 OH TYR A 37 -12.727 -4.361 7.759 1.00 52.21 O ATOM 0 H TYR A 37 -8.500 -8.302 1.920 1.00 54.22 H new ATOM 0 HA TYR A 37 -10.033 -5.873 2.391 1.00 20.14 H new ATOM 0 HB2 TYR A 37 -10.403 -8.166 3.509 1.00 11.25 H new ATOM 0 HB3 TYR A 37 -8.925 -7.881 4.408 1.00 11.25 H new ATOM 0 HD1 TYR A 37 -12.316 -6.413 3.759 1.00 2.11 H new ATOM 0 HD2 TYR A 37 -8.997 -6.541 6.448 1.00 63.41 H new ATOM 0 HE1 TYR A 37 -13.597 -5.127 5.410 1.00 2.14 H new ATOM 0 HE2 TYR A 37 -10.284 -5.241 8.085 1.00 10.21 H new ATOM 0 HH TYR A 37 -12.287 -4.413 8.633 1.00 52.21 H new ATOM 640 N ALA A 38 -6.822 -6.008 3.094 1.00 14.51 N ATOM 641 CA ALA A 38 -5.627 -5.174 3.408 1.00 34.42 C ATOM 642 C ALA A 38 -5.601 -3.874 2.571 1.00 51.13 C ATOM 643 O ALA A 38 -5.227 -2.814 3.075 1.00 22.30 O ATOM 644 CB ALA A 38 -4.332 -5.970 3.191 1.00 30.04 C ATOM 0 H ALA A 38 -6.593 -6.941 2.751 1.00 14.51 H new ATOM 0 HA ALA A 38 -5.696 -4.895 4.459 1.00 34.42 H new ATOM 0 HB1 ALA A 38 -3.474 -5.340 3.427 1.00 30.04 H new ATOM 0 HB2 ALA A 38 -4.329 -6.845 3.841 1.00 30.04 H new ATOM 0 HB3 ALA A 38 -4.272 -6.291 2.151 1.00 30.04 H new ATOM 650 N ARG A 39 -6.033 -3.982 1.296 1.00 33.31 N ATOM 651 CA ARG A 39 -6.171 -2.822 0.378 1.00 21.01 C ATOM 652 C ARG A 39 -7.240 -1.836 0.895 1.00 21.41 C ATOM 653 O ARG A 39 -7.064 -0.630 0.792 1.00 75.01 O ATOM 654 CB ARG A 39 -6.602 -3.282 -1.036 1.00 53.52 C ATOM 655 CG ARG A 39 -5.768 -4.418 -1.659 1.00 71.00 C ATOM 656 CD ARG A 39 -6.412 -4.961 -2.952 1.00 63.30 C ATOM 657 NE ARG A 39 -7.871 -5.163 -2.805 1.00 13.44 N ATOM 658 CZ ARG A 39 -8.714 -5.396 -3.781 1.00 54.00 C ATOM 659 NH1 ARG A 39 -8.307 -5.646 -4.992 1.00 54.15 N ATOM 660 NH2 ARG A 39 -9.976 -5.372 -3.523 1.00 73.54 N ATOM 0 H ARG A 39 -6.296 -4.871 0.872 1.00 33.31 H new ATOM 0 HA ARG A 39 -5.197 -2.335 0.334 1.00 21.01 H new ATOM 0 HB2 ARG A 39 -7.642 -3.604 -0.990 1.00 53.52 H new ATOM 0 HB3 ARG A 39 -6.564 -2.421 -1.704 1.00 53.52 H new ATOM 0 HG2 ARG A 39 -4.764 -4.054 -1.878 1.00 71.00 H new ATOM 0 HG3 ARG A 39 -5.662 -5.228 -0.938 1.00 71.00 H new ATOM 0 HD2 ARG A 39 -6.223 -4.266 -3.770 1.00 63.30 H new ATOM 0 HD3 ARG A 39 -5.941 -5.906 -3.222 1.00 63.30 H new ATOM 0 HE ARG A 39 -8.254 -5.117 -1.861 1.00 13.44 H new ATOM 0 HH11 ARG A 39 -7.309 -5.664 -5.201 1.00 54.15 H new ATOM 0 HH12 ARG A 39 -8.986 -5.824 -5.732 1.00 54.15 H new ATOM 0 HH21 ARG A 39 -10.299 -5.175 -2.576 1.00 73.54 H new ATOM 0 HH22 ARG A 39 -10.652 -5.550 -4.266 1.00 73.54 H new ATOM 674 N GLU A 40 -8.351 -2.391 1.431 1.00 41.20 N ATOM 675 CA GLU A 40 -9.538 -1.604 1.855 1.00 54.25 C ATOM 676 C GLU A 40 -9.206 -0.650 3.029 1.00 64.33 C ATOM 677 O GLU A 40 -9.383 0.564 2.912 1.00 42.30 O ATOM 678 CB GLU A 40 -10.715 -2.544 2.244 1.00 14.11 C ATOM 679 CG GLU A 40 -11.062 -3.634 1.201 1.00 13.23 C ATOM 680 CD GLU A 40 -11.289 -3.102 -0.229 1.00 40.40 C ATOM 681 OE1 GLU A 40 -12.276 -2.364 -0.437 1.00 61.22 O ATOM 682 OE2 GLU A 40 -10.475 -3.410 -1.141 1.00 15.42 O ATOM 0 H GLU A 40 -8.453 -3.395 1.583 1.00 41.20 H new ATOM 0 HA GLU A 40 -9.840 -0.994 1.004 1.00 54.25 H new ATOM 0 HB2 GLU A 40 -10.472 -3.032 3.188 1.00 14.11 H new ATOM 0 HB3 GLU A 40 -11.602 -1.935 2.418 1.00 14.11 H new ATOM 0 HG2 GLU A 40 -10.256 -4.367 1.179 1.00 13.23 H new ATOM 0 HG3 GLU A 40 -11.960 -4.158 1.527 1.00 13.23 H new ATOM 689 N GLN A 41 -8.706 -1.223 4.143 1.00 2.15 N ATOM 690 CA GLN A 41 -8.274 -0.456 5.345 1.00 55.32 C ATOM 691 C GLN A 41 -7.161 0.568 5.008 1.00 75.35 C ATOM 692 O GLN A 41 -7.158 1.693 5.522 1.00 32.11 O ATOM 693 CB GLN A 41 -7.782 -1.443 6.439 1.00 63.31 C ATOM 694 CG GLN A 41 -8.898 -2.292 7.089 1.00 11.22 C ATOM 695 CD GLN A 41 -9.838 -1.487 8.005 1.00 33.21 C ATOM 696 OE1 GLN A 41 -9.436 -0.500 8.618 1.00 33.40 O ATOM 697 NE2 GLN A 41 -11.087 -1.903 8.122 1.00 21.04 N ATOM 0 H GLN A 41 -8.588 -2.231 4.241 1.00 2.15 H new ATOM 0 HA GLN A 41 -9.131 0.107 5.713 1.00 55.32 H new ATOM 0 HB2 GLN A 41 -7.043 -2.113 5.999 1.00 63.31 H new ATOM 0 HB3 GLN A 41 -7.274 -0.876 7.219 1.00 63.31 H new ATOM 0 HG2 GLN A 41 -9.488 -2.763 6.303 1.00 11.22 H new ATOM 0 HG3 GLN A 41 -8.441 -3.094 7.668 1.00 11.22 H new ATOM 0 HE21 GLN A 41 -11.402 -2.724 7.605 1.00 21.04 H new ATOM 0 HE22 GLN A 41 -11.736 -1.403 8.729 1.00 21.04 H new ATOM 706 N LEU A 42 -6.230 0.155 4.132 1.00 25.21 N ATOM 707 CA LEU A 42 -5.113 1.006 3.668 1.00 63.42 C ATOM 708 C LEU A 42 -5.617 2.189 2.798 1.00 71.10 C ATOM 709 O LEU A 42 -5.145 3.313 2.945 1.00 11.41 O ATOM 710 CB LEU A 42 -4.088 0.133 2.894 1.00 0.01 C ATOM 711 CG LEU A 42 -2.826 0.849 2.324 1.00 11.25 C ATOM 712 CD1 LEU A 42 -2.118 1.698 3.401 1.00 61.45 C ATOM 713 CD2 LEU A 42 -1.854 -0.181 1.699 1.00 2.15 C ATOM 0 H LEU A 42 -6.228 -0.779 3.723 1.00 25.21 H new ATOM 0 HA LEU A 42 -4.623 1.444 4.537 1.00 63.42 H new ATOM 0 HB2 LEU A 42 -3.753 -0.663 3.559 1.00 0.01 H new ATOM 0 HB3 LEU A 42 -4.609 -0.343 2.064 1.00 0.01 H new ATOM 0 HG LEU A 42 -3.155 1.531 1.540 1.00 11.25 H new ATOM 0 HD11 LEU A 42 -1.243 2.182 2.966 1.00 61.45 H new ATOM 0 HD12 LEU A 42 -2.804 2.458 3.775 1.00 61.45 H new ATOM 0 HD13 LEU A 42 -1.806 1.055 4.224 1.00 61.45 H new ATOM 0 HD21 LEU A 42 -0.979 0.336 1.306 1.00 2.15 H new ATOM 0 HD22 LEU A 42 -1.542 -0.895 2.461 1.00 2.15 H new ATOM 0 HD23 LEU A 42 -2.356 -0.710 0.889 1.00 2.15 H new ATOM 725 N ALA A 43 -6.603 1.920 1.927 1.00 12.41 N ATOM 726 CA ALA A 43 -7.192 2.935 1.014 1.00 71.35 C ATOM 727 C ALA A 43 -8.072 3.946 1.785 1.00 3.45 C ATOM 728 O ALA A 43 -8.157 5.114 1.416 1.00 54.53 O ATOM 729 CB ALA A 43 -8.010 2.239 -0.089 1.00 65.23 C ATOM 0 H ALA A 43 -7.020 0.994 1.830 1.00 12.41 H new ATOM 0 HA ALA A 43 -6.376 3.492 0.555 1.00 71.35 H new ATOM 0 HB1 ALA A 43 -8.438 2.990 -0.753 1.00 65.23 H new ATOM 0 HB2 ALA A 43 -7.360 1.577 -0.661 1.00 65.23 H new ATOM 0 HB3 ALA A 43 -8.812 1.657 0.365 1.00 65.23 H new ATOM 735 N MET A 44 -8.734 3.468 2.855 1.00 61.13 N ATOM 736 CA MET A 44 -9.543 4.321 3.765 1.00 61.44 C ATOM 737 C MET A 44 -8.648 5.223 4.654 1.00 3.13 C ATOM 738 O MET A 44 -9.097 6.268 5.129 1.00 52.43 O ATOM 739 CB MET A 44 -10.467 3.443 4.646 1.00 20.45 C ATOM 740 CG MET A 44 -11.599 2.747 3.872 1.00 32.30 C ATOM 741 SD MET A 44 -12.742 3.926 3.107 1.00 0.13 S ATOM 742 CE MET A 44 -14.004 2.840 2.428 1.00 42.05 C ATOM 0 H MET A 44 -8.727 2.483 3.118 1.00 61.13 H new ATOM 0 HA MET A 44 -10.157 4.975 3.145 1.00 61.44 H new ATOM 0 HB2 MET A 44 -9.863 2.685 5.144 1.00 20.45 H new ATOM 0 HB3 MET A 44 -10.905 4.065 5.427 1.00 20.45 H new ATOM 0 HG2 MET A 44 -11.168 2.110 3.100 1.00 32.30 H new ATOM 0 HG3 MET A 44 -12.152 2.097 4.550 1.00 32.30 H new ATOM 0 HE1 MET A 44 -14.768 3.437 1.930 1.00 42.05 H new ATOM 0 HE2 MET A 44 -13.549 2.159 1.709 1.00 42.05 H new ATOM 0 HE3 MET A 44 -14.461 2.265 3.233 1.00 42.05 H new ATOM 752 N ARG A 45 -7.395 4.793 4.891 1.00 63.02 N ATOM 753 CA ARG A 45 -6.397 5.571 5.663 1.00 43.23 C ATOM 754 C ARG A 45 -5.674 6.616 4.775 1.00 1.52 C ATOM 755 O ARG A 45 -5.558 7.783 5.152 1.00 55.03 O ATOM 756 CB ARG A 45 -5.373 4.602 6.365 1.00 21.55 C ATOM 757 CG ARG A 45 -5.590 4.441 7.892 1.00 52.42 C ATOM 758 CD ARG A 45 -5.367 5.774 8.640 1.00 23.11 C ATOM 759 NE ARG A 45 -5.564 5.673 10.093 1.00 4.40 N ATOM 760 CZ ARG A 45 -5.232 6.600 10.967 1.00 3.52 C ATOM 761 NH1 ARG A 45 -4.638 7.700 10.599 1.00 33.33 N ATOM 762 NH2 ARG A 45 -5.504 6.416 12.216 1.00 54.22 N ATOM 0 H ARG A 45 -7.042 3.897 4.555 1.00 63.02 H new ATOM 0 HA ARG A 45 -6.926 6.127 6.437 1.00 43.23 H new ATOM 0 HB2 ARG A 45 -5.439 3.621 5.895 1.00 21.55 H new ATOM 0 HB3 ARG A 45 -4.363 4.972 6.191 1.00 21.55 H new ATOM 0 HG2 ARG A 45 -6.602 4.082 8.081 1.00 52.42 H new ATOM 0 HG3 ARG A 45 -4.906 3.686 8.280 1.00 52.42 H new ATOM 0 HD2 ARG A 45 -4.355 6.127 8.443 1.00 23.11 H new ATOM 0 HD3 ARG A 45 -6.050 6.524 8.240 1.00 23.11 H new ATOM 0 HE ARG A 45 -5.991 4.819 10.452 1.00 4.40 H new ATOM 0 HH11 ARG A 45 -4.420 7.857 9.615 1.00 33.33 H new ATOM 0 HH12 ARG A 45 -4.391 8.403 11.295 1.00 33.33 H new ATOM 0 HH21 ARG A 45 -5.971 5.560 12.516 1.00 54.22 H new ATOM 0 HH22 ARG A 45 -5.252 7.127 12.903 1.00 54.22 H new ATOM 776 N THR A 46 -5.206 6.184 3.595 1.00 54.12 N ATOM 777 CA THR A 46 -4.382 7.022 2.678 1.00 14.50 C ATOM 778 C THR A 46 -5.229 7.849 1.687 1.00 62.32 C ATOM 779 O THR A 46 -4.689 8.739 1.021 1.00 60.20 O ATOM 780 CB THR A 46 -3.393 6.136 1.854 1.00 24.45 C ATOM 781 OG1 THR A 46 -4.124 5.166 1.076 1.00 4.14 O ATOM 782 CG2 THR A 46 -2.385 5.413 2.759 1.00 70.24 C ATOM 0 H THR A 46 -5.382 5.245 3.239 1.00 54.12 H new ATOM 0 HA THR A 46 -3.837 7.712 3.322 1.00 14.50 H new ATOM 0 HB THR A 46 -2.837 6.799 1.190 1.00 24.45 H new ATOM 0 HG1 THR A 46 -4.478 4.471 1.669 1.00 4.14 H new ATOM 0 HG21 THR A 46 -1.716 4.808 2.147 1.00 70.24 H new ATOM 0 HG22 THR A 46 -1.803 6.148 3.315 1.00 70.24 H new ATOM 0 HG23 THR A 46 -2.920 4.769 3.458 1.00 70.24 H new ATOM 790 N ASP A 47 -6.539 7.511 1.575 1.00 10.12 N ATOM 791 CA ASP A 47 -7.492 8.136 0.611 1.00 14.41 C ATOM 792 C ASP A 47 -7.141 7.761 -0.878 1.00 3.32 C ATOM 793 O ASP A 47 -7.674 8.340 -1.830 1.00 3.23 O ATOM 794 CB ASP A 47 -7.577 9.683 0.854 1.00 0.30 C ATOM 795 CG ASP A 47 -8.646 10.411 0.019 1.00 54.04 C ATOM 796 OD1 ASP A 47 -9.834 10.030 0.093 1.00 15.50 O ATOM 797 OD2 ASP A 47 -8.308 11.389 -0.690 1.00 15.11 O ATOM 0 H ASP A 47 -6.971 6.791 2.155 1.00 10.12 H new ATOM 0 HA ASP A 47 -8.487 7.729 0.789 1.00 14.41 H new ATOM 0 HB2 ASP A 47 -7.779 9.860 1.910 1.00 0.30 H new ATOM 0 HB3 ASP A 47 -6.604 10.124 0.637 1.00 0.30 H new ATOM 802 N LEU A 48 -6.281 6.735 -1.066 1.00 13.01 N ATOM 803 CA LEU A 48 -5.833 6.279 -2.406 1.00 10.10 C ATOM 804 C LEU A 48 -6.799 5.235 -3.008 1.00 1.12 C ATOM 805 O LEU A 48 -7.536 4.564 -2.288 1.00 21.52 O ATOM 806 CB LEU A 48 -4.398 5.689 -2.310 1.00 23.00 C ATOM 807 CG LEU A 48 -3.277 6.708 -1.934 1.00 51.32 C ATOM 808 CD1 LEU A 48 -1.945 5.989 -1.647 1.00 54.51 C ATOM 809 CD2 LEU A 48 -3.114 7.785 -3.037 1.00 64.14 C ATOM 0 H LEU A 48 -5.878 6.200 -0.297 1.00 13.01 H new ATOM 0 HA LEU A 48 -5.828 7.144 -3.070 1.00 10.10 H new ATOM 0 HB2 LEU A 48 -4.401 4.889 -1.569 1.00 23.00 H new ATOM 0 HB3 LEU A 48 -4.146 5.235 -3.268 1.00 23.00 H new ATOM 0 HG LEU A 48 -3.578 7.216 -1.018 1.00 51.32 H new ATOM 0 HD11 LEU A 48 -1.183 6.724 -1.388 1.00 54.51 H new ATOM 0 HD12 LEU A 48 -2.077 5.296 -0.816 1.00 54.51 H new ATOM 0 HD13 LEU A 48 -1.631 5.438 -2.533 1.00 54.51 H new ATOM 0 HD21 LEU A 48 -2.327 8.483 -2.751 1.00 64.14 H new ATOM 0 HD22 LEU A 48 -2.848 7.304 -3.978 1.00 64.14 H new ATOM 0 HD23 LEU A 48 -4.052 8.326 -3.158 1.00 64.14 H new ATOM 821 N THR A 49 -6.780 5.118 -4.345 1.00 22.12 N ATOM 822 CA THR A 49 -7.581 4.118 -5.094 1.00 33.04 C ATOM 823 C THR A 49 -6.982 2.695 -4.948 1.00 31.31 C ATOM 824 O THR A 49 -5.761 2.547 -4.834 1.00 3.25 O ATOM 825 CB THR A 49 -7.665 4.516 -6.610 1.00 34.34 C ATOM 826 OG1 THR A 49 -8.256 5.821 -6.726 1.00 2.54 O ATOM 827 CG2 THR A 49 -8.478 3.515 -7.464 1.00 52.14 C ATOM 0 H THR A 49 -6.209 5.713 -4.945 1.00 22.12 H new ATOM 0 HA THR A 49 -8.586 4.107 -4.671 1.00 33.04 H new ATOM 0 HB THR A 49 -6.645 4.508 -6.994 1.00 34.34 H new ATOM 0 HG1 THR A 49 -8.308 6.074 -7.671 1.00 2.54 H new ATOM 0 HG21 THR A 49 -8.495 3.851 -8.501 1.00 52.14 H new ATOM 0 HG22 THR A 49 -8.014 2.530 -7.410 1.00 52.14 H new ATOM 0 HG23 THR A 49 -9.498 3.457 -7.084 1.00 52.14 H new ATOM 835 N GLU A 50 -7.873 1.678 -4.949 1.00 33.22 N ATOM 836 CA GLU A 50 -7.528 0.227 -4.933 1.00 14.44 C ATOM 837 C GLU A 50 -6.353 -0.124 -5.891 1.00 42.34 C ATOM 838 O GLU A 50 -5.406 -0.826 -5.504 1.00 20.33 O ATOM 839 CB GLU A 50 -8.795 -0.565 -5.353 1.00 51.31 C ATOM 840 CG GLU A 50 -8.646 -2.097 -5.391 1.00 73.03 C ATOM 841 CD GLU A 50 -9.892 -2.790 -5.973 1.00 33.44 C ATOM 842 OE1 GLU A 50 -10.835 -3.084 -5.213 1.00 22.44 O ATOM 843 OE2 GLU A 50 -9.932 -3.030 -7.196 1.00 63.13 O ATOM 0 H GLU A 50 -8.880 1.842 -4.961 1.00 33.22 H new ATOM 0 HA GLU A 50 -7.200 -0.039 -3.928 1.00 14.44 H new ATOM 0 HB2 GLU A 50 -9.602 -0.314 -4.664 1.00 51.31 H new ATOM 0 HB3 GLU A 50 -9.102 -0.224 -6.342 1.00 51.31 H new ATOM 0 HG2 GLU A 50 -7.774 -2.360 -5.989 1.00 73.03 H new ATOM 0 HG3 GLU A 50 -8.465 -2.468 -4.382 1.00 73.03 H new ATOM 850 N ALA A 51 -6.442 0.385 -7.138 1.00 23.33 N ATOM 851 CA ALA A 51 -5.384 0.223 -8.160 1.00 23.32 C ATOM 852 C ALA A 51 -4.029 0.804 -7.681 1.00 4.33 C ATOM 853 O ALA A 51 -3.019 0.113 -7.699 1.00 5.34 O ATOM 854 CB ALA A 51 -5.822 0.891 -9.474 1.00 42.12 C ATOM 0 H ALA A 51 -7.247 0.919 -7.465 1.00 23.33 H new ATOM 0 HA ALA A 51 -5.238 -0.844 -8.329 1.00 23.32 H new ATOM 0 HB1 ALA A 51 -5.039 0.769 -10.223 1.00 42.12 H new ATOM 0 HB2 ALA A 51 -6.741 0.425 -9.830 1.00 42.12 H new ATOM 0 HB3 ALA A 51 -5.997 1.953 -9.302 1.00 42.12 H new ATOM 860 N ARG A 52 -4.042 2.064 -7.203 1.00 51.11 N ATOM 861 CA ARG A 52 -2.806 2.790 -6.776 1.00 32.33 C ATOM 862 C ARG A 52 -2.145 2.154 -5.523 1.00 22.02 C ATOM 863 O ARG A 52 -0.946 2.334 -5.301 1.00 53.22 O ATOM 864 CB ARG A 52 -3.092 4.307 -6.538 1.00 42.40 C ATOM 865 CG ARG A 52 -3.223 5.169 -7.827 1.00 4.22 C ATOM 866 CD ARG A 52 -4.467 4.836 -8.675 1.00 50.44 C ATOM 867 NE ARG A 52 -4.488 5.570 -9.953 1.00 14.45 N ATOM 868 CZ ARG A 52 -5.551 6.088 -10.533 1.00 50.44 C ATOM 869 NH1 ARG A 52 -6.723 6.053 -9.972 1.00 44.21 N ATOM 870 NH2 ARG A 52 -5.422 6.659 -11.681 1.00 55.12 N ATOM 0 H ARG A 52 -4.896 2.612 -7.098 1.00 51.11 H new ATOM 0 HA ARG A 52 -2.095 2.697 -7.597 1.00 32.33 H new ATOM 0 HB2 ARG A 52 -4.013 4.400 -5.963 1.00 42.40 H new ATOM 0 HB3 ARG A 52 -2.291 4.719 -5.925 1.00 42.40 H new ATOM 0 HG2 ARG A 52 -3.257 6.222 -7.547 1.00 4.22 H new ATOM 0 HG3 ARG A 52 -2.331 5.030 -8.438 1.00 4.22 H new ATOM 0 HD2 ARG A 52 -4.492 3.765 -8.874 1.00 50.44 H new ATOM 0 HD3 ARG A 52 -5.366 5.076 -8.107 1.00 50.44 H new ATOM 0 HE ARG A 52 -3.596 5.688 -10.433 1.00 14.45 H new ATOM 0 HH11 ARG A 52 -6.838 5.616 -9.058 1.00 44.21 H new ATOM 0 HH12 ARG A 52 -7.528 6.463 -10.446 1.00 44.21 H new ATOM 0 HH21 ARG A 52 -4.506 6.705 -12.128 1.00 55.12 H new ATOM 0 HH22 ARG A 52 -6.236 7.065 -12.143 1.00 55.12 H new ATOM 884 N VAL A 53 -2.941 1.423 -4.713 1.00 50.31 N ATOM 885 CA VAL A 53 -2.421 0.603 -3.593 1.00 4.25 C ATOM 886 C VAL A 53 -1.537 -0.548 -4.143 1.00 61.01 C ATOM 887 O VAL A 53 -0.339 -0.594 -3.888 1.00 63.44 O ATOM 888 CB VAL A 53 -3.601 0.014 -2.721 1.00 40.41 C ATOM 889 CG1 VAL A 53 -3.083 -1.004 -1.666 1.00 2.22 C ATOM 890 CG2 VAL A 53 -4.415 1.153 -2.043 1.00 11.02 C ATOM 0 H VAL A 53 -3.955 1.383 -4.814 1.00 50.31 H new ATOM 0 HA VAL A 53 -1.816 1.246 -2.953 1.00 4.25 H new ATOM 0 HB VAL A 53 -4.267 -0.525 -3.395 1.00 40.41 H new ATOM 0 HG11 VAL A 53 -3.923 -1.387 -1.086 1.00 2.22 H new ATOM 0 HG12 VAL A 53 -2.585 -1.831 -2.172 1.00 2.22 H new ATOM 0 HG13 VAL A 53 -2.377 -0.509 -0.999 1.00 2.22 H new ATOM 0 HG21 VAL A 53 -5.220 0.721 -1.449 1.00 11.02 H new ATOM 0 HG22 VAL A 53 -3.758 1.734 -1.395 1.00 11.02 H new ATOM 0 HG23 VAL A 53 -4.838 1.804 -2.809 1.00 11.02 H new ATOM 900 N GLN A 54 -2.153 -1.425 -4.956 1.00 64.53 N ATOM 901 CA GLN A 54 -1.506 -2.648 -5.502 1.00 52.22 C ATOM 902 C GLN A 54 -0.293 -2.315 -6.411 1.00 11.42 C ATOM 903 O GLN A 54 0.759 -2.954 -6.312 1.00 34.10 O ATOM 904 CB GLN A 54 -2.564 -3.478 -6.277 1.00 42.11 C ATOM 905 CG GLN A 54 -3.764 -3.913 -5.413 1.00 23.51 C ATOM 906 CD GLN A 54 -4.880 -4.597 -6.211 1.00 5.33 C ATOM 907 OE1 GLN A 54 -5.800 -3.949 -6.696 1.00 11.20 O ATOM 908 NE2 GLN A 54 -4.813 -5.909 -6.348 1.00 31.40 N ATOM 0 H GLN A 54 -3.120 -1.311 -5.259 1.00 64.53 H new ATOM 0 HA GLN A 54 -1.117 -3.231 -4.668 1.00 52.22 H new ATOM 0 HB2 GLN A 54 -2.928 -2.890 -7.119 1.00 42.11 H new ATOM 0 HB3 GLN A 54 -2.085 -4.365 -6.691 1.00 42.11 H new ATOM 0 HG2 GLN A 54 -3.414 -4.594 -4.637 1.00 23.51 H new ATOM 0 HG3 GLN A 54 -4.174 -3.038 -4.908 1.00 23.51 H new ATOM 0 HE21 GLN A 54 -4.037 -6.426 -5.935 1.00 31.40 H new ATOM 0 HE22 GLN A 54 -5.537 -6.405 -6.867 1.00 31.40 H new ATOM 917 N VAL A 55 -0.470 -1.294 -7.268 1.00 1.23 N ATOM 918 CA VAL A 55 0.583 -0.755 -8.163 1.00 0.11 C ATOM 919 C VAL A 55 1.813 -0.250 -7.365 1.00 15.13 C ATOM 920 O VAL A 55 2.958 -0.493 -7.766 1.00 4.41 O ATOM 921 CB VAL A 55 -0.006 0.392 -9.078 1.00 14.04 C ATOM 922 CG1 VAL A 55 1.096 1.230 -9.781 1.00 70.25 C ATOM 923 CG2 VAL A 55 -0.986 -0.200 -10.127 1.00 74.22 C ATOM 0 H VAL A 55 -1.362 -0.808 -7.364 1.00 1.23 H new ATOM 0 HA VAL A 55 0.925 -1.569 -8.801 1.00 0.11 H new ATOM 0 HB VAL A 55 -0.547 1.072 -8.419 1.00 14.04 H new ATOM 0 HG11 VAL A 55 0.631 2.001 -10.395 1.00 70.25 H new ATOM 0 HG12 VAL A 55 1.732 1.699 -9.030 1.00 70.25 H new ATOM 0 HG13 VAL A 55 1.700 0.579 -10.413 1.00 70.25 H new ATOM 0 HG21 VAL A 55 -1.382 0.603 -10.749 1.00 74.22 H new ATOM 0 HG22 VAL A 55 -0.457 -0.917 -10.755 1.00 74.22 H new ATOM 0 HG23 VAL A 55 -1.807 -0.702 -9.615 1.00 74.22 H new ATOM 933 N TRP A 56 1.562 0.429 -6.228 1.00 44.31 N ATOM 934 CA TRP A 56 2.639 0.941 -5.351 1.00 31.54 C ATOM 935 C TRP A 56 3.535 -0.216 -4.837 1.00 12.32 C ATOM 936 O TRP A 56 4.761 -0.124 -4.907 1.00 54.24 O ATOM 937 CB TRP A 56 2.049 1.737 -4.161 1.00 60.14 C ATOM 938 CG TRP A 56 3.096 2.398 -3.287 1.00 41.12 C ATOM 939 CD1 TRP A 56 3.661 3.627 -3.480 1.00 2.40 C ATOM 940 CD2 TRP A 56 3.712 1.861 -2.101 1.00 22.52 C ATOM 941 NE1 TRP A 56 4.560 3.895 -2.484 1.00 72.23 N ATOM 942 CE2 TRP A 56 4.610 2.832 -1.627 1.00 71.43 C ATOM 943 CE3 TRP A 56 3.579 0.663 -1.392 1.00 24.22 C ATOM 944 CZ2 TRP A 56 5.377 2.641 -0.483 1.00 12.12 C ATOM 945 CZ3 TRP A 56 4.338 0.470 -0.257 1.00 41.12 C ATOM 946 CH2 TRP A 56 5.224 1.459 0.192 1.00 2.30 C ATOM 0 H TRP A 56 0.621 0.637 -5.893 1.00 44.31 H new ATOM 0 HA TRP A 56 3.258 1.615 -5.943 1.00 31.54 H new ATOM 0 HB2 TRP A 56 1.375 2.502 -4.546 1.00 60.14 H new ATOM 0 HB3 TRP A 56 1.450 1.064 -3.548 1.00 60.14 H new ATOM 0 HD1 TRP A 56 3.431 4.291 -4.300 1.00 2.40 H new ATOM 0 HE1 TRP A 56 5.106 4.752 -2.395 1.00 72.23 H new ATOM 0 HE3 TRP A 56 2.892 -0.100 -1.728 1.00 24.22 H new ATOM 0 HZ2 TRP A 56 6.068 3.397 -0.139 1.00 12.12 H new ATOM 0 HZ3 TRP A 56 4.249 -0.455 0.293 1.00 41.12 H new ATOM 0 HH2 TRP A 56 5.799 1.285 1.090 1.00 2.30 H new ATOM 957 N PHE A 57 2.898 -1.302 -4.335 1.00 35.41 N ATOM 958 CA PHE A 57 3.610 -2.524 -3.859 1.00 44.34 C ATOM 959 C PHE A 57 4.449 -3.184 -4.988 1.00 51.31 C ATOM 960 O PHE A 57 5.520 -3.725 -4.720 1.00 42.54 O ATOM 961 CB PHE A 57 2.607 -3.558 -3.262 1.00 72.51 C ATOM 962 CG PHE A 57 2.041 -3.186 -1.886 1.00 33.14 C ATOM 963 CD1 PHE A 57 1.224 -2.076 -1.722 1.00 24.50 C ATOM 964 CD2 PHE A 57 2.328 -3.953 -0.753 1.00 54.31 C ATOM 965 CE1 PHE A 57 0.714 -1.737 -0.487 1.00 14.24 C ATOM 966 CE2 PHE A 57 1.816 -3.616 0.484 1.00 72.32 C ATOM 967 CZ PHE A 57 1.010 -2.509 0.617 1.00 34.11 C ATOM 0 H PHE A 57 1.883 -1.361 -4.247 1.00 35.41 H new ATOM 0 HA PHE A 57 4.297 -2.206 -3.075 1.00 44.34 H new ATOM 0 HB2 PHE A 57 1.778 -3.682 -3.959 1.00 72.51 H new ATOM 0 HB3 PHE A 57 3.106 -4.524 -3.185 1.00 72.51 H new ATOM 0 HD1 PHE A 57 0.983 -1.465 -2.580 1.00 24.50 H new ATOM 0 HD2 PHE A 57 2.961 -4.823 -0.847 1.00 54.31 H new ATOM 0 HE1 PHE A 57 0.083 -0.867 -0.384 1.00 14.24 H new ATOM 0 HE2 PHE A 57 2.048 -4.222 1.348 1.00 72.32 H new ATOM 0 HZ PHE A 57 0.610 -2.245 1.585 1.00 34.11 H new ATOM 977 N GLN A 58 3.958 -3.116 -6.243 1.00 73.11 N ATOM 978 CA GLN A 58 4.686 -3.636 -7.433 1.00 31.40 C ATOM 979 C GLN A 58 6.004 -2.853 -7.681 1.00 34.25 C ATOM 980 O GLN A 58 7.075 -3.453 -7.822 1.00 72.50 O ATOM 981 CB GLN A 58 3.765 -3.574 -8.686 1.00 14.11 C ATOM 982 CG GLN A 58 2.492 -4.445 -8.572 1.00 44.32 C ATOM 983 CD GLN A 58 1.474 -4.238 -9.698 1.00 30.40 C ATOM 984 OE1 GLN A 58 1.825 -3.919 -10.832 1.00 51.12 O ATOM 985 NE2 GLN A 58 0.202 -4.426 -9.392 1.00 44.54 N ATOM 0 H GLN A 58 3.052 -2.703 -6.466 1.00 73.11 H new ATOM 0 HA GLN A 58 4.956 -4.674 -7.241 1.00 31.40 H new ATOM 0 HB2 GLN A 58 3.471 -2.539 -8.858 1.00 14.11 H new ATOM 0 HB3 GLN A 58 4.334 -3.892 -9.559 1.00 14.11 H new ATOM 0 HG2 GLN A 58 2.786 -5.494 -8.555 1.00 44.32 H new ATOM 0 HG3 GLN A 58 2.007 -4.234 -7.619 1.00 44.32 H new ATOM 0 HE21 GLN A 58 -0.060 -4.690 -8.442 1.00 44.54 H new ATOM 0 HE22 GLN A 58 -0.517 -4.307 -10.105 1.00 44.54 H new ATOM 994 N ASN A 59 5.910 -1.506 -7.695 1.00 3.42 N ATOM 995 CA ASN A 59 7.092 -0.616 -7.880 1.00 54.02 C ATOM 996 C ASN A 59 7.988 -0.570 -6.611 1.00 2.25 C ATOM 997 O ASN A 59 9.177 -0.228 -6.694 1.00 23.23 O ATOM 998 CB ASN A 59 6.649 0.820 -8.267 1.00 13.24 C ATOM 999 CG ASN A 59 5.931 0.881 -9.619 1.00 61.32 C ATOM 1000 OD1 ASN A 59 6.563 0.963 -10.667 1.00 20.21 O ATOM 1001 ND2 ASN A 59 4.613 0.871 -9.612 1.00 32.11 N ATOM 0 H ASN A 59 5.029 -1.004 -7.581 1.00 3.42 H new ATOM 0 HA ASN A 59 7.682 -1.037 -8.694 1.00 54.02 H new ATOM 0 HB2 ASN A 59 5.989 1.212 -7.493 1.00 13.24 H new ATOM 0 HB3 ASN A 59 7.524 1.469 -8.297 1.00 13.24 H new ATOM 0 HD21 ASN A 59 4.098 0.932 -10.490 1.00 32.11 H new ATOM 0 HD22 ASN A 59 4.108 0.802 -8.728 1.00 32.11 H new ATOM 1008 N ARG A 60 7.417 -0.920 -5.445 1.00 20.31 N ATOM 1009 CA ARG A 60 8.161 -0.944 -4.167 1.00 61.11 C ATOM 1010 C ARG A 60 9.007 -2.231 -4.043 1.00 10.50 C ATOM 1011 O ARG A 60 10.093 -2.199 -3.468 1.00 74.44 O ATOM 1012 CB ARG A 60 7.199 -0.815 -2.953 1.00 73.54 C ATOM 1013 CG ARG A 60 7.903 -0.558 -1.591 1.00 61.23 C ATOM 1014 CD ARG A 60 8.364 0.907 -1.387 1.00 10.13 C ATOM 1015 NE ARG A 60 9.334 1.384 -2.387 1.00 53.11 N ATOM 1016 CZ ARG A 60 9.390 2.614 -2.865 1.00 22.23 C ATOM 1017 NH1 ARG A 60 8.547 3.532 -2.494 1.00 25.33 N ATOM 1018 NH2 ARG A 60 10.291 2.915 -3.727 1.00 33.00 N ATOM 0 H ARG A 60 6.438 -1.192 -5.358 1.00 20.31 H new ATOM 0 HA ARG A 60 8.833 -0.086 -4.164 1.00 61.11 H new ATOM 0 HB2 ARG A 60 6.501 -0.000 -3.145 1.00 73.54 H new ATOM 0 HB3 ARG A 60 6.609 -1.729 -2.875 1.00 73.54 H new ATOM 0 HG2 ARG A 60 7.222 -0.829 -0.785 1.00 61.23 H new ATOM 0 HG3 ARG A 60 8.769 -1.215 -1.511 1.00 61.23 H new ATOM 0 HD2 ARG A 60 7.489 1.557 -1.408 1.00 10.13 H new ATOM 0 HD3 ARG A 60 8.807 1.001 -0.395 1.00 10.13 H new ATOM 0 HE ARG A 60 10.016 0.712 -2.738 1.00 53.11 H new ATOM 0 HH11 ARG A 60 7.818 3.311 -1.816 1.00 25.33 H new ATOM 0 HH12 ARG A 60 8.615 4.473 -2.881 1.00 25.33 H new ATOM 0 HH21 ARG A 60 10.956 2.207 -4.038 1.00 33.00 H new ATOM 0 HH22 ARG A 60 10.342 3.862 -4.102 1.00 33.00 H new ATOM 1032 N ARG A 61 8.491 -3.364 -4.576 1.00 44.22 N ATOM 1033 CA ARG A 61 9.256 -4.641 -4.666 1.00 31.53 C ATOM 1034 C ARG A 61 10.436 -4.528 -5.665 1.00 52.43 C ATOM 1035 O ARG A 61 11.420 -5.274 -5.562 1.00 1.54 O ATOM 1036 CB ARG A 61 8.325 -5.828 -5.040 1.00 45.03 C ATOM 1037 CG ARG A 61 7.326 -6.220 -3.925 1.00 23.25 C ATOM 1038 CD ARG A 61 6.392 -7.378 -4.327 1.00 54.32 C ATOM 1039 NE ARG A 61 5.581 -7.064 -5.526 1.00 41.51 N ATOM 1040 CZ ARG A 61 4.270 -7.161 -5.613 1.00 5.04 C ATOM 1041 NH1 ARG A 61 3.541 -7.474 -4.585 1.00 53.53 N ATOM 1042 NH2 ARG A 61 3.692 -6.930 -6.739 1.00 4.40 N ATOM 0 H ARG A 61 7.545 -3.424 -4.953 1.00 44.22 H new ATOM 0 HA ARG A 61 9.676 -4.839 -3.680 1.00 31.53 H new ATOM 0 HB2 ARG A 61 7.766 -5.569 -5.939 1.00 45.03 H new ATOM 0 HB3 ARG A 61 8.939 -6.695 -5.285 1.00 45.03 H new ATOM 0 HG2 ARG A 61 7.882 -6.504 -3.031 1.00 23.25 H new ATOM 0 HG3 ARG A 61 6.724 -5.350 -3.663 1.00 23.25 H new ATOM 0 HD2 ARG A 61 6.987 -8.271 -4.519 1.00 54.32 H new ATOM 0 HD3 ARG A 61 5.728 -7.611 -3.494 1.00 54.32 H new ATOM 0 HE ARG A 61 6.081 -6.745 -6.356 1.00 41.51 H new ATOM 0 HH11 ARG A 61 3.982 -7.652 -3.682 1.00 53.53 H new ATOM 0 HH12 ARG A 61 2.528 -7.542 -4.680 1.00 53.53 H new ATOM 0 HH21 ARG A 61 4.248 -6.674 -7.555 1.00 4.40 H new ATOM 0 HH22 ARG A 61 2.678 -7.003 -6.816 1.00 4.40 H new ATOM 1056 N ALA A 62 10.327 -3.585 -6.625 1.00 15.52 N ATOM 1057 CA ALA A 62 11.429 -3.236 -7.553 1.00 24.44 C ATOM 1058 C ALA A 62 12.637 -2.621 -6.797 1.00 41.41 C ATOM 1059 O ALA A 62 13.779 -2.782 -7.215 1.00 45.15 O ATOM 1060 CB ALA A 62 10.920 -2.285 -8.651 1.00 12.42 C ATOM 0 H ALA A 62 9.476 -3.044 -6.780 1.00 15.52 H new ATOM 0 HA ALA A 62 11.778 -4.155 -8.025 1.00 24.44 H new ATOM 0 HB1 ALA A 62 11.739 -2.037 -9.326 1.00 12.42 H new ATOM 0 HB2 ALA A 62 10.122 -2.771 -9.212 1.00 12.42 H new ATOM 0 HB3 ALA A 62 10.537 -1.373 -8.193 1.00 12.42 H new