USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 492 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 47 THR OG1 : rot -70:sc= 0.558 USER MOD Set 1.2: A 49 MET CE :methyl -113:sc= -3.47! (180deg=-4.56!) USER MOD Set 2.1: A 24 ASN : amide:sc= 0.947 K(o=2.1,f=-3.5) USER MOD Set 2.2: A 48 LYS NZ :NH3+ 138:sc= 1.12 (180deg=0.382) USER MOD Single : A 14 SER OG : rot -120:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.199 K(o=0.2,f=-2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0597 X(o=-0.06,f=-0.034) USER MOD Single : A 38 CYS SG : rot 53:sc= 0.162 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0243) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= -3.74! C(o=-3.7!,f=-2.8!) USER MOD Single : A 68 HIS : no HE2:sc= 0.554 K(o=0.55,f=-1.8!) USER MOD Single : A 70 GLN : amide:sc= -0.205 X(o=-0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -4.090 8.595 7.050 1.00 64.53 N ATOM 209 CA CYS A 13 -4.025 7.133 7.183 1.00 21.32 C ATOM 210 C CYS A 13 -5.417 6.542 7.465 1.00 21.34 C ATOM 211 O CYS A 13 -6.376 7.275 7.748 1.00 35.53 O ATOM 212 CB CYS A 13 -3.029 6.759 8.303 1.00 12.33 C ATOM 213 SG CYS A 13 -2.648 4.991 8.377 1.00 11.03 S ATOM 0 HA CYS A 13 -3.675 6.709 6.242 1.00 21.32 H new ATOM 0 HB2 CYS A 13 -2.103 7.315 8.155 1.00 12.33 H new ATOM 0 HB3 CYS A 13 -3.440 7.074 9.262 1.00 12.33 H new ATOM 218 N SER A 14 -5.524 5.208 7.327 1.00 2.11 N ATOM 219 CA SER A 14 -6.754 4.441 7.612 1.00 63.25 C ATOM 220 C SER A 14 -6.443 3.197 8.482 1.00 64.14 C ATOM 221 O SER A 14 -7.308 2.330 8.673 1.00 24.25 O ATOM 222 CB SER A 14 -7.422 4.035 6.281 1.00 41.10 C ATOM 223 OG SER A 14 -7.649 5.167 5.451 1.00 1.41 O ATOM 0 H SER A 14 -4.750 4.624 7.011 1.00 2.11 H new ATOM 0 HA SER A 14 -7.443 5.068 8.178 1.00 63.25 H new ATOM 0 HB2 SER A 14 -6.789 3.319 5.758 1.00 41.10 H new ATOM 0 HB3 SER A 14 -8.369 3.535 6.484 1.00 41.10 H new ATOM 0 HG SER A 14 -8.608 5.252 5.268 1.00 1.41 H new ATOM 229 N GLY A 15 -5.219 3.168 9.047 1.00 1.33 N ATOM 230 CA GLY A 15 -4.701 2.017 9.789 1.00 73.31 C ATOM 231 C GLY A 15 -4.142 0.929 8.884 1.00 2.10 C ATOM 232 O GLY A 15 -4.244 1.024 7.658 1.00 1.41 O ATOM 0 H GLY A 15 -4.565 3.949 8.997 1.00 1.33 H new ATOM 0 HA2 GLY A 15 -3.919 2.353 10.470 1.00 73.31 H new ATOM 0 HA3 GLY A 15 -5.499 1.598 10.402 1.00 73.31 H new ATOM 236 N VAL A 16 -3.573 -0.122 9.493 1.00 22.01 N ATOM 237 CA VAL A 16 -2.952 -1.250 8.763 1.00 21.45 C ATOM 238 C VAL A 16 -3.898 -2.458 8.763 1.00 2.32 C ATOM 239 O VAL A 16 -4.939 -2.447 9.440 1.00 13.41 O ATOM 240 CB VAL A 16 -1.530 -1.646 9.355 1.00 54.14 C ATOM 241 CG1 VAL A 16 -0.535 -0.457 9.266 1.00 53.42 C ATOM 242 CG2 VAL A 16 -1.624 -2.188 10.807 1.00 62.11 C ATOM 0 H VAL A 16 -3.528 -0.219 10.507 1.00 22.01 H new ATOM 0 HA VAL A 16 -2.784 -0.925 7.736 1.00 21.45 H new ATOM 0 HB VAL A 16 -1.147 -2.459 8.738 1.00 54.14 H new ATOM 0 HG11 VAL A 16 0.428 -0.757 9.678 1.00 53.42 H new ATOM 0 HG12 VAL A 16 -0.409 -0.165 8.223 1.00 53.42 H new ATOM 0 HG13 VAL A 16 -0.925 0.387 9.834 1.00 53.42 H new ATOM 0 HG21 VAL A 16 -0.627 -2.444 11.165 1.00 62.11 H new ATOM 0 HG22 VAL A 16 -2.057 -1.424 11.453 1.00 62.11 H new ATOM 0 HG23 VAL A 16 -2.255 -3.077 10.823 1.00 62.11 H new ATOM 252 N ILE A 17 -3.550 -3.495 7.977 1.00 22.34 N ATOM 253 CA ILE A 17 -4.397 -4.694 7.814 1.00 73.41 C ATOM 254 C ILE A 17 -3.641 -5.980 8.198 1.00 64.11 C ATOM 255 O ILE A 17 -2.448 -6.129 7.920 1.00 4.02 O ATOM 256 CB ILE A 17 -5.062 -4.792 6.362 1.00 23.41 C ATOM 257 CG1 ILE A 17 -4.077 -4.422 5.176 1.00 23.11 C ATOM 258 CG2 ILE A 17 -6.348 -3.918 6.290 1.00 43.03 C ATOM 259 CD1 ILE A 17 -2.974 -5.427 4.854 1.00 52.23 C ATOM 0 H ILE A 17 -2.682 -3.527 7.442 1.00 22.34 H new ATOM 0 HA ILE A 17 -5.226 -4.586 8.514 1.00 73.41 H new ATOM 0 HB ILE A 17 -5.320 -5.842 6.223 1.00 23.41 H new ATOM 0 HG12 ILE A 17 -4.672 -4.272 4.275 1.00 23.11 H new ATOM 0 HG13 ILE A 17 -3.607 -3.467 5.411 1.00 23.11 H new ATOM 0 HG21 ILE A 17 -6.786 -3.997 5.295 1.00 43.03 H new ATOM 0 HG22 ILE A 17 -7.067 -4.266 7.032 1.00 43.03 H new ATOM 0 HG23 ILE A 17 -6.093 -2.878 6.492 1.00 43.03 H new ATOM 0 HD11 ILE A 17 -2.372 -5.054 4.025 1.00 52.23 H new ATOM 0 HD12 ILE A 17 -2.340 -5.564 5.730 1.00 52.23 H new ATOM 0 HD13 ILE A 17 -3.421 -6.382 4.577 1.00 52.23 H new ATOM 271 N SER A 18 -4.347 -6.866 8.917 1.00 33.11 N ATOM 272 CA SER A 18 -3.910 -8.240 9.185 1.00 73.33 C ATOM 273 C SER A 18 -4.280 -9.156 7.994 1.00 42.23 C ATOM 274 O SER A 18 -3.504 -10.036 7.605 1.00 5.44 O ATOM 275 CB SER A 18 -4.576 -8.751 10.482 1.00 55.53 C ATOM 276 OG SER A 18 -4.366 -7.850 11.570 1.00 73.43 O ATOM 0 H SER A 18 -5.251 -6.642 9.334 1.00 33.11 H new ATOM 0 HA SER A 18 -2.827 -8.256 9.311 1.00 73.33 H new ATOM 0 HB2 SER A 18 -5.646 -8.880 10.316 1.00 55.53 H new ATOM 0 HB3 SER A 18 -4.173 -9.731 10.737 1.00 55.53 H new ATOM 0 HG SER A 18 -4.801 -8.202 12.375 1.00 73.43 H new ATOM 282 N THR A 19 -5.479 -8.905 7.426 1.00 31.51 N ATOM 283 CA THR A 19 -6.014 -9.633 6.273 1.00 75.03 C ATOM 284 C THR A 19 -5.184 -9.314 5.012 1.00 54.03 C ATOM 285 O THR A 19 -5.059 -8.142 4.643 1.00 32.30 O ATOM 286 CB THR A 19 -7.522 -9.240 6.054 1.00 12.50 C ATOM 287 OG1 THR A 19 -8.255 -9.491 7.269 1.00 75.21 O ATOM 288 CG2 THR A 19 -8.180 -10.013 4.895 1.00 0.32 C ATOM 0 H THR A 19 -6.107 -8.177 7.767 1.00 31.51 H new ATOM 0 HA THR A 19 -5.952 -10.704 6.463 1.00 75.03 H new ATOM 0 HB THR A 19 -7.548 -8.182 5.791 1.00 12.50 H new ATOM 0 HG1 THR A 19 -9.195 -9.247 7.140 1.00 75.21 H new ATOM 0 HG21 THR A 19 -9.219 -9.700 4.792 1.00 0.32 H new ATOM 0 HG22 THR A 19 -7.645 -9.805 3.969 1.00 0.32 H new ATOM 0 HG23 THR A 19 -8.142 -11.082 5.103 1.00 0.32 H new ATOM 296 N VAL A 20 -4.602 -10.363 4.390 1.00 0.50 N ATOM 297 CA VAL A 20 -3.816 -10.234 3.148 1.00 24.41 C ATOM 298 C VAL A 20 -4.717 -9.718 1.998 1.00 50.21 C ATOM 299 O VAL A 20 -5.714 -10.349 1.628 1.00 74.41 O ATOM 300 CB VAL A 20 -3.066 -11.582 2.741 1.00 3.02 C ATOM 301 CG1 VAL A 20 -4.020 -12.783 2.451 1.00 2.33 C ATOM 302 CG2 VAL A 20 -2.105 -11.335 1.545 1.00 13.13 C ATOM 0 H VAL A 20 -4.665 -11.320 4.736 1.00 0.50 H new ATOM 0 HA VAL A 20 -3.030 -9.503 3.338 1.00 24.41 H new ATOM 0 HB VAL A 20 -2.487 -11.875 3.617 1.00 3.02 H new ATOM 0 HG11 VAL A 20 -3.430 -13.659 2.182 1.00 2.33 H new ATOM 0 HG12 VAL A 20 -4.610 -13.002 3.341 1.00 2.33 H new ATOM 0 HG13 VAL A 20 -4.687 -12.527 1.627 1.00 2.33 H new ATOM 0 HG21 VAL A 20 -1.603 -12.267 1.283 1.00 13.13 H new ATOM 0 HG22 VAL A 20 -2.675 -10.976 0.688 1.00 13.13 H new ATOM 0 HG23 VAL A 20 -1.361 -10.588 1.824 1.00 13.13 H new ATOM 312 N VAL A 21 -4.379 -8.523 1.496 1.00 41.30 N ATOM 313 CA VAL A 21 -5.109 -7.853 0.412 1.00 70.45 C ATOM 314 C VAL A 21 -4.586 -8.366 -0.958 1.00 2.41 C ATOM 315 O VAL A 21 -3.372 -8.518 -1.144 1.00 31.23 O ATOM 316 CB VAL A 21 -4.981 -6.285 0.561 1.00 55.14 C ATOM 317 CG1 VAL A 21 -3.516 -5.812 0.472 1.00 65.34 C ATOM 318 CG2 VAL A 21 -5.884 -5.533 -0.436 1.00 34.23 C ATOM 0 H VAL A 21 -3.580 -7.987 1.836 1.00 41.30 H new ATOM 0 HA VAL A 21 -6.171 -8.092 0.469 1.00 70.45 H new ATOM 0 HB VAL A 21 -5.336 -6.038 1.562 1.00 55.14 H new ATOM 0 HG11 VAL A 21 -3.476 -4.728 0.580 1.00 65.34 H new ATOM 0 HG12 VAL A 21 -2.934 -6.277 1.268 1.00 65.34 H new ATOM 0 HG13 VAL A 21 -3.100 -6.096 -0.495 1.00 65.34 H new ATOM 0 HG21 VAL A 21 -5.763 -4.459 -0.297 1.00 34.23 H new ATOM 0 HG22 VAL A 21 -5.604 -5.801 -1.455 1.00 34.23 H new ATOM 0 HG23 VAL A 21 -6.925 -5.807 -0.262 1.00 34.23 H new ATOM 328 N GLY A 22 -5.517 -8.677 -1.880 1.00 34.02 N ATOM 329 CA GLY A 22 -5.183 -9.276 -3.177 1.00 62.00 C ATOM 330 C GLY A 22 -4.633 -8.285 -4.193 1.00 50.20 C ATOM 331 O GLY A 22 -5.145 -7.167 -4.313 1.00 25.33 O ATOM 0 H GLY A 22 -6.515 -8.519 -1.744 1.00 34.02 H new ATOM 0 HA2 GLY A 22 -4.449 -10.067 -3.022 1.00 62.00 H new ATOM 0 HA3 GLY A 22 -6.076 -9.746 -3.589 1.00 62.00 H new ATOM 335 N LEU A 23 -3.600 -8.725 -4.950 1.00 31.14 N ATOM 336 CA LEU A 23 -2.939 -7.930 -6.009 1.00 4.12 C ATOM 337 C LEU A 23 -3.973 -7.419 -7.039 1.00 31.13 C ATOM 338 O LEU A 23 -3.871 -6.284 -7.524 1.00 73.21 O ATOM 339 CB LEU A 23 -1.807 -8.790 -6.673 1.00 71.43 C ATOM 340 CG LEU A 23 -0.869 -8.098 -7.746 1.00 43.21 C ATOM 341 CD1 LEU A 23 0.514 -8.800 -7.818 1.00 2.04 C ATOM 342 CD2 LEU A 23 -1.507 -8.070 -9.157 1.00 4.35 C ATOM 0 H LEU A 23 -3.198 -9.656 -4.840 1.00 31.14 H new ATOM 0 HA LEU A 23 -2.477 -7.045 -5.571 1.00 4.12 H new ATOM 0 HB2 LEU A 23 -1.172 -9.176 -5.876 1.00 71.43 H new ATOM 0 HB3 LEU A 23 -2.279 -9.650 -7.149 1.00 71.43 H new ATOM 0 HG LEU A 23 -0.735 -7.068 -7.415 1.00 43.21 H new ATOM 0 HD11 LEU A 23 1.136 -8.303 -8.563 1.00 2.04 H new ATOM 0 HD12 LEU A 23 1.001 -8.746 -6.844 1.00 2.04 H new ATOM 0 HD13 LEU A 23 0.378 -9.845 -8.098 1.00 2.04 H new ATOM 0 HD21 LEU A 23 -0.825 -7.586 -9.855 1.00 4.35 H new ATOM 0 HD22 LEU A 23 -1.702 -9.090 -9.488 1.00 4.35 H new ATOM 0 HD23 LEU A 23 -2.444 -7.515 -9.122 1.00 4.35 H new ATOM 354 N ASN A 24 -4.969 -8.269 -7.335 1.00 71.30 N ATOM 355 CA ASN A 24 -6.040 -7.969 -8.298 1.00 14.43 C ATOM 356 C ASN A 24 -6.937 -6.812 -7.816 1.00 20.51 C ATOM 357 O ASN A 24 -7.400 -6.005 -8.634 1.00 70.30 O ATOM 358 CB ASN A 24 -6.877 -9.252 -8.550 1.00 63.33 C ATOM 359 CG ASN A 24 -8.071 -9.039 -9.495 1.00 4.33 C ATOM 360 OD1 ASN A 24 -9.199 -8.804 -9.054 1.00 23.31 O ATOM 361 ND2 ASN A 24 -7.823 -9.085 -10.796 1.00 52.03 N ATOM 0 H ASN A 24 -5.054 -9.192 -6.909 1.00 71.30 H new ATOM 0 HA ASN A 24 -5.583 -7.644 -9.233 1.00 14.43 H new ATOM 0 HB2 ASN A 24 -6.228 -10.022 -8.968 1.00 63.33 H new ATOM 0 HB3 ASN A 24 -7.244 -9.628 -7.595 1.00 63.33 H new ATOM 0 HD21 ASN A 24 -8.576 -8.924 -11.465 1.00 52.03 H new ATOM 0 HD22 ASN A 24 -6.879 -9.282 -11.129 1.00 52.03 H new ATOM 368 N ILE A 25 -7.157 -6.700 -6.488 1.00 23.22 N ATOM 369 CA ILE A 25 -8.070 -5.673 -5.938 1.00 32.01 C ATOM 370 C ILE A 25 -7.320 -4.375 -5.609 1.00 71.34 C ATOM 371 O ILE A 25 -7.949 -3.391 -5.234 1.00 65.33 O ATOM 372 CB ILE A 25 -8.922 -6.173 -4.709 1.00 21.44 C ATOM 373 CG1 ILE A 25 -8.049 -6.468 -3.450 1.00 1.41 C ATOM 374 CG2 ILE A 25 -9.779 -7.404 -5.099 1.00 54.54 C ATOM 375 CD1 ILE A 25 -8.826 -6.843 -2.193 1.00 42.53 C ATOM 0 H ILE A 25 -6.722 -7.298 -5.785 1.00 23.22 H new ATOM 0 HA ILE A 25 -8.789 -5.463 -6.730 1.00 32.01 H new ATOM 0 HB ILE A 25 -9.591 -5.358 -4.435 1.00 21.44 H new ATOM 0 HG12 ILE A 25 -7.360 -7.279 -3.687 1.00 1.41 H new ATOM 0 HG13 ILE A 25 -7.443 -5.588 -3.234 1.00 1.41 H new ATOM 0 HG21 ILE A 25 -10.359 -7.732 -4.236 1.00 54.54 H new ATOM 0 HG22 ILE A 25 -10.456 -7.134 -5.909 1.00 54.54 H new ATOM 0 HG23 ILE A 25 -9.126 -8.213 -5.426 1.00 54.54 H new ATOM 0 HD11 ILE A 25 -8.129 -7.028 -1.376 1.00 42.53 H new ATOM 0 HD12 ILE A 25 -9.495 -6.026 -1.921 1.00 42.53 H new ATOM 0 HD13 ILE A 25 -9.411 -7.743 -2.382 1.00 42.53 H new ATOM 387 N ILE A 26 -5.981 -4.376 -5.781 1.00 33.11 N ATOM 388 CA ILE A 26 -5.164 -3.151 -5.691 1.00 54.50 C ATOM 389 C ILE A 26 -5.438 -2.279 -6.940 1.00 62.41 C ATOM 390 O ILE A 26 -5.540 -2.808 -8.055 1.00 10.21 O ATOM 391 CB ILE A 26 -3.608 -3.462 -5.620 1.00 61.54 C ATOM 392 CG1 ILE A 26 -3.256 -4.475 -4.475 1.00 75.13 C ATOM 393 CG2 ILE A 26 -2.757 -2.162 -5.486 1.00 62.21 C ATOM 394 CD1 ILE A 26 -3.560 -4.006 -3.069 1.00 30.02 C ATOM 0 H ILE A 26 -5.442 -5.218 -5.984 1.00 33.11 H new ATOM 0 HA ILE A 26 -5.442 -2.635 -4.772 1.00 54.50 H new ATOM 0 HB ILE A 26 -3.350 -3.934 -6.568 1.00 61.54 H new ATOM 0 HG12 ILE A 26 -3.800 -5.402 -4.655 1.00 75.13 H new ATOM 0 HG13 ILE A 26 -2.194 -4.712 -4.538 1.00 75.13 H new ATOM 0 HG21 ILE A 26 -1.700 -2.422 -5.441 1.00 62.21 H new ATOM 0 HG22 ILE A 26 -2.936 -1.519 -6.348 1.00 62.21 H new ATOM 0 HG23 ILE A 26 -3.040 -1.634 -4.575 1.00 62.21 H new ATOM 0 HD11 ILE A 26 -3.278 -4.782 -2.358 1.00 30.02 H new ATOM 0 HD12 ILE A 26 -2.995 -3.098 -2.858 1.00 30.02 H new ATOM 0 HD13 ILE A 26 -4.626 -3.799 -2.977 1.00 30.02 H new ATOM 406 N ASP A 27 -5.580 -0.957 -6.748 1.00 61.15 N ATOM 407 CA ASP A 27 -5.648 0.019 -7.858 1.00 3.11 C ATOM 408 C ASP A 27 -4.319 0.773 -7.950 1.00 51.43 C ATOM 409 O ASP A 27 -3.673 0.802 -9.002 1.00 43.34 O ATOM 410 CB ASP A 27 -6.811 1.027 -7.668 1.00 55.44 C ATOM 411 CG ASP A 27 -6.882 2.070 -8.800 1.00 41.34 C ATOM 412 OD1 ASP A 27 -6.400 3.215 -8.616 1.00 33.01 O ATOM 413 OD2 ASP A 27 -7.364 1.741 -9.899 1.00 24.24 O ATOM 0 H ASP A 27 -5.651 -0.532 -5.824 1.00 61.15 H new ATOM 0 HA ASP A 27 -5.835 -0.530 -8.781 1.00 3.11 H new ATOM 0 HB2 ASP A 27 -7.754 0.483 -7.621 1.00 55.44 H new ATOM 0 HB3 ASP A 27 -6.690 1.540 -6.714 1.00 55.44 H new ATOM 418 N ARG A 28 -3.925 1.384 -6.820 1.00 33.41 N ATOM 419 CA ARG A 28 -2.780 2.300 -6.765 1.00 64.31 C ATOM 420 C ARG A 28 -2.038 2.106 -5.438 1.00 22.13 C ATOM 421 O ARG A 28 -2.664 1.873 -4.405 1.00 43.24 O ATOM 422 CB ARG A 28 -3.277 3.786 -6.906 1.00 41.32 C ATOM 423 CG ARG A 28 -2.400 4.697 -7.794 1.00 33.52 C ATOM 424 CD ARG A 28 -2.305 4.184 -9.245 1.00 14.11 C ATOM 425 NE ARG A 28 -3.633 3.874 -9.819 1.00 65.20 N ATOM 426 CZ ARG A 28 -3.899 3.644 -11.116 1.00 15.12 C ATOM 427 NH1 ARG A 28 -2.946 3.693 -12.042 1.00 65.01 N ATOM 428 NH2 ARG A 28 -5.131 3.322 -11.472 1.00 11.34 N ATOM 0 H ARG A 28 -4.392 1.255 -5.922 1.00 33.41 H new ATOM 0 HA ARG A 28 -2.098 2.084 -7.588 1.00 64.31 H new ATOM 0 HB2 ARG A 28 -4.288 3.776 -7.312 1.00 41.32 H new ATOM 0 HB3 ARG A 28 -3.338 4.227 -5.911 1.00 41.32 H new ATOM 0 HG2 ARG A 28 -2.812 5.706 -7.794 1.00 33.52 H new ATOM 0 HG3 ARG A 28 -1.399 4.761 -7.368 1.00 33.52 H new ATOM 0 HD2 ARG A 28 -1.811 4.935 -9.862 1.00 14.11 H new ATOM 0 HD3 ARG A 28 -1.682 3.290 -9.272 1.00 14.11 H new ATOM 0 HE ARG A 28 -4.419 3.831 -9.170 1.00 65.20 H new ATOM 0 HH11 ARG A 28 -1.986 3.909 -11.775 1.00 65.01 H new ATOM 0 HH12 ARG A 28 -3.175 3.514 -13.020 1.00 65.01 H new ATOM 0 HH21 ARG A 28 -5.864 3.251 -10.766 1.00 11.34 H new ATOM 0 HH22 ARG A 28 -5.349 3.144 -12.453 1.00 11.34 H new ATOM 442 N ILE A 29 -0.707 2.185 -5.483 1.00 43.05 N ATOM 443 CA ILE A 29 0.148 2.202 -4.292 1.00 4.21 C ATOM 444 C ILE A 29 0.781 3.598 -4.213 1.00 72.03 C ATOM 445 O ILE A 29 1.662 3.933 -5.016 1.00 2.01 O ATOM 446 CB ILE A 29 1.262 1.083 -4.378 1.00 73.44 C ATOM 447 CG1 ILE A 29 0.604 -0.331 -4.514 1.00 51.14 C ATOM 448 CG2 ILE A 29 2.229 1.134 -3.164 1.00 40.41 C ATOM 449 CD1 ILE A 29 1.576 -1.484 -4.696 1.00 43.32 C ATOM 0 H ILE A 29 -0.185 2.240 -6.358 1.00 43.05 H new ATOM 0 HA ILE A 29 -0.438 1.993 -3.397 1.00 4.21 H new ATOM 0 HB ILE A 29 1.859 1.277 -5.269 1.00 73.44 H new ATOM 0 HG12 ILE A 29 0.003 -0.521 -3.625 1.00 51.14 H new ATOM 0 HG13 ILE A 29 -0.079 -0.316 -5.363 1.00 51.14 H new ATOM 0 HG21 ILE A 29 2.979 0.349 -3.263 1.00 40.41 H new ATOM 0 HG22 ILE A 29 2.723 2.105 -3.133 1.00 40.41 H new ATOM 0 HG23 ILE A 29 1.665 0.984 -2.243 1.00 40.41 H new ATOM 0 HD11 ILE A 29 1.021 -2.418 -4.780 1.00 43.32 H new ATOM 0 HD12 ILE A 29 2.161 -1.327 -5.602 1.00 43.32 H new ATOM 0 HD13 ILE A 29 2.244 -1.535 -3.837 1.00 43.32 H new ATOM 461 N GLN A 30 0.312 4.421 -3.270 1.00 44.13 N ATOM 462 CA GLN A 30 0.820 5.788 -3.080 1.00 60.33 C ATOM 463 C GLN A 30 1.898 5.747 -1.991 1.00 63.21 C ATOM 464 O GLN A 30 1.595 5.625 -0.799 1.00 12.02 O ATOM 465 CB GLN A 30 -0.348 6.744 -2.686 1.00 71.34 C ATOM 466 CG GLN A 30 0.065 8.218 -2.463 1.00 54.43 C ATOM 467 CD GLN A 30 -1.081 9.123 -1.993 1.00 70.50 C ATOM 468 OE1 GLN A 30 -2.010 8.687 -1.308 1.00 54.34 O ATOM 469 NE2 GLN A 30 -1.029 10.393 -2.366 1.00 43.03 N ATOM 0 H GLN A 30 -0.428 4.162 -2.618 1.00 44.13 H new ATOM 0 HA GLN A 30 1.254 6.169 -4.005 1.00 60.33 H new ATOM 0 HB2 GLN A 30 -1.107 6.709 -3.468 1.00 71.34 H new ATOM 0 HB3 GLN A 30 -0.813 6.370 -1.774 1.00 71.34 H new ATOM 0 HG2 GLN A 30 0.867 8.252 -1.726 1.00 54.43 H new ATOM 0 HG3 GLN A 30 0.470 8.616 -3.393 1.00 54.43 H new ATOM 0 HE21 GLN A 30 -0.249 10.727 -2.932 1.00 43.03 H new ATOM 0 HE22 GLN A 30 -1.769 11.037 -2.087 1.00 43.03 H new ATOM 478 N VAL A 31 3.159 5.818 -2.418 1.00 71.15 N ATOM 479 CA VAL A 31 4.319 5.804 -1.520 1.00 70.22 C ATOM 480 C VAL A 31 4.660 7.261 -1.179 1.00 31.03 C ATOM 481 O VAL A 31 5.100 8.020 -2.053 1.00 34.13 O ATOM 482 CB VAL A 31 5.543 5.050 -2.185 1.00 15.04 C ATOM 483 CG1 VAL A 31 6.819 5.151 -1.320 1.00 21.13 C ATOM 484 CG2 VAL A 31 5.199 3.562 -2.470 1.00 3.34 C ATOM 0 H VAL A 31 3.408 5.887 -3.405 1.00 71.15 H new ATOM 0 HA VAL A 31 4.088 5.258 -0.605 1.00 70.22 H new ATOM 0 HB VAL A 31 5.744 5.546 -3.134 1.00 15.04 H new ATOM 0 HG11 VAL A 31 7.635 4.621 -1.812 1.00 21.13 H new ATOM 0 HG12 VAL A 31 7.091 6.199 -1.194 1.00 21.13 H new ATOM 0 HG13 VAL A 31 6.633 4.704 -0.343 1.00 21.13 H new ATOM 0 HG21 VAL A 31 6.058 3.071 -2.926 1.00 3.34 H new ATOM 0 HG22 VAL A 31 4.949 3.061 -1.535 1.00 3.34 H new ATOM 0 HG23 VAL A 31 4.348 3.509 -3.149 1.00 3.34 H new ATOM 494 N THR A 32 4.404 7.657 0.074 1.00 51.31 N ATOM 495 CA THR A 32 4.598 9.034 0.541 1.00 33.50 C ATOM 496 C THR A 32 5.843 9.092 1.444 1.00 30.23 C ATOM 497 O THR A 32 5.841 8.468 2.510 1.00 52.14 O ATOM 498 CB THR A 32 3.341 9.536 1.335 1.00 53.05 C ATOM 499 OG1 THR A 32 2.148 9.225 0.597 1.00 73.25 O ATOM 500 CG2 THR A 32 3.394 11.053 1.606 1.00 43.44 C ATOM 0 H THR A 32 4.054 7.027 0.796 1.00 51.31 H new ATOM 0 HA THR A 32 4.737 9.683 -0.324 1.00 33.50 H new ATOM 0 HB THR A 32 3.335 9.025 2.298 1.00 53.05 H new ATOM 0 HG1 THR A 32 1.364 9.538 1.095 1.00 73.25 H new ATOM 0 HG21 THR A 32 2.504 11.355 2.158 1.00 43.44 H new ATOM 0 HG22 THR A 32 4.282 11.287 2.193 1.00 43.44 H new ATOM 0 HG23 THR A 32 3.434 11.591 0.659 1.00 43.44 H new ATOM 508 N PRO A 33 6.934 9.808 1.032 1.00 4.32 N ATOM 509 CA PRO A 33 8.148 9.959 1.867 1.00 55.34 C ATOM 510 C PRO A 33 7.895 10.885 3.093 1.00 32.41 C ATOM 511 O PRO A 33 6.925 11.656 3.091 1.00 54.53 O ATOM 512 CB PRO A 33 9.166 10.578 0.872 1.00 21.45 C ATOM 513 CG PRO A 33 8.331 11.342 -0.108 1.00 23.21 C ATOM 514 CD PRO A 33 7.066 10.532 -0.273 1.00 14.20 C ATOM 0 HA PRO A 33 8.491 9.022 2.306 1.00 55.34 H new ATOM 0 HB2 PRO A 33 9.871 11.232 1.384 1.00 21.45 H new ATOM 0 HB3 PRO A 33 9.752 9.805 0.374 1.00 21.45 H new ATOM 0 HG2 PRO A 33 8.111 12.344 0.260 1.00 23.21 H new ATOM 0 HG3 PRO A 33 8.850 11.459 -1.059 1.00 23.21 H new ATOM 0 HD2 PRO A 33 6.204 11.171 -0.465 1.00 14.20 H new ATOM 0 HD3 PRO A 33 7.141 9.838 -1.110 1.00 14.20 H new ATOM 522 N PRO A 34 8.751 10.816 4.173 1.00 0.34 N ATOM 523 CA PRO A 34 8.649 11.749 5.319 1.00 63.52 C ATOM 524 C PRO A 34 9.048 13.188 4.904 1.00 4.12 C ATOM 525 O PRO A 34 9.854 13.366 3.974 1.00 14.32 O ATOM 526 CB PRO A 34 9.637 11.147 6.355 1.00 43.12 C ATOM 527 CG PRO A 34 10.644 10.399 5.533 1.00 12.23 C ATOM 528 CD PRO A 34 9.866 9.837 4.360 1.00 21.43 C ATOM 0 HA PRO A 34 7.637 11.843 5.713 1.00 63.52 H new ATOM 0 HB2 PRO A 34 10.112 11.928 6.949 1.00 43.12 H new ATOM 0 HB3 PRO A 34 9.124 10.484 7.052 1.00 43.12 H new ATOM 0 HG2 PRO A 34 11.443 11.058 5.195 1.00 12.23 H new ATOM 0 HG3 PRO A 34 11.111 9.603 6.113 1.00 12.23 H new ATOM 0 HD2 PRO A 34 10.487 9.761 3.467 1.00 21.43 H new ATOM 0 HD3 PRO A 34 9.489 8.836 4.572 1.00 21.43 H new ATOM 536 N GLY A 35 8.476 14.206 5.571 1.00 25.22 N ATOM 537 CA GLY A 35 8.722 15.602 5.191 1.00 35.41 C ATOM 538 C GLY A 35 8.127 16.589 6.181 1.00 31.13 C ATOM 539 O GLY A 35 8.828 17.477 6.686 1.00 30.33 O ATOM 0 H GLY A 35 7.848 14.088 6.366 1.00 25.22 H new ATOM 0 HA2 GLY A 35 9.796 15.771 5.116 1.00 35.41 H new ATOM 0 HA3 GLY A 35 8.301 15.786 4.203 1.00 35.41 H new ATOM 543 N ASN A 36 6.828 16.419 6.465 1.00 54.11 N ATOM 544 CA ASN A 36 6.101 17.241 7.443 1.00 73.41 C ATOM 545 C ASN A 36 5.027 16.384 8.141 1.00 44.23 C ATOM 546 O ASN A 36 4.058 15.943 7.516 1.00 11.02 O ATOM 547 CB ASN A 36 5.500 18.516 6.772 1.00 5.42 C ATOM 548 CG ASN A 36 4.544 18.238 5.604 1.00 64.41 C ATOM 549 OD1 ASN A 36 4.971 18.094 4.459 1.00 33.14 O ATOM 550 ND2 ASN A 36 3.249 18.197 5.884 1.00 4.12 N ATOM 0 H ASN A 36 6.250 15.705 6.021 1.00 54.11 H new ATOM 0 HA ASN A 36 6.797 17.595 8.204 1.00 73.41 H new ATOM 0 HB2 ASN A 36 4.968 19.092 7.529 1.00 5.42 H new ATOM 0 HB3 ASN A 36 6.318 19.141 6.413 1.00 5.42 H new ATOM 0 HD21 ASN A 36 2.571 18.042 5.138 1.00 4.12 H new ATOM 0 HD22 ASN A 36 2.931 18.320 6.845 1.00 4.12 H new ATOM 557 N GLY A 37 5.280 16.059 9.427 1.00 42.21 N ATOM 558 CA GLY A 37 4.330 15.316 10.271 1.00 21.43 C ATOM 559 C GLY A 37 4.329 13.800 10.047 1.00 52.22 C ATOM 560 O GLY A 37 3.826 13.050 10.896 1.00 35.01 O ATOM 0 H GLY A 37 6.147 16.305 9.905 1.00 42.21 H new ATOM 0 HA2 GLY A 37 4.561 15.515 11.317 1.00 21.43 H new ATOM 0 HA3 GLY A 37 3.326 15.698 10.088 1.00 21.43 H new ATOM 564 N CYS A 38 4.881 13.346 8.905 1.00 34.52 N ATOM 565 CA CYS A 38 4.944 11.922 8.540 1.00 63.23 C ATOM 566 C CYS A 38 6.245 11.321 9.123 1.00 52.32 C ATOM 567 O CYS A 38 7.332 11.755 8.727 1.00 3.12 O ATOM 568 CB CYS A 38 4.912 11.782 7.000 1.00 43.43 C ATOM 569 SG CYS A 38 3.591 12.763 6.206 1.00 61.34 S ATOM 0 H CYS A 38 5.297 13.963 8.207 1.00 34.52 H new ATOM 0 HA CYS A 38 4.088 11.384 8.948 1.00 63.23 H new ATOM 0 HB2 CYS A 38 5.876 12.090 6.595 1.00 43.43 H new ATOM 0 HB3 CYS A 38 4.779 10.732 6.741 1.00 43.43 H new ATOM 0 HG CYS A 38 3.668 13.998 6.604 1.00 61.34 H new ATOM 574 N PRO A 39 6.162 10.340 10.089 1.00 2.21 N ATOM 575 CA PRO A 39 7.358 9.765 10.752 1.00 12.01 C ATOM 576 C PRO A 39 8.249 8.996 9.753 1.00 65.31 C ATOM 577 O PRO A 39 9.352 9.436 9.418 1.00 20.42 O ATOM 578 CB PRO A 39 6.761 8.837 11.853 1.00 3.24 C ATOM 579 CG PRO A 39 5.332 9.272 12.000 1.00 73.01 C ATOM 580 CD PRO A 39 4.914 9.727 10.619 1.00 0.23 C ATOM 0 HA PRO A 39 8.018 10.526 11.170 1.00 12.01 H new ATOM 0 HB2 PRO A 39 6.826 7.789 11.562 1.00 3.24 H new ATOM 0 HB3 PRO A 39 7.303 8.941 12.793 1.00 3.24 H new ATOM 0 HG2 PRO A 39 4.705 8.453 12.352 1.00 73.01 H new ATOM 0 HG3 PRO A 39 5.239 10.079 12.726 1.00 73.01 H new ATOM 0 HD2 PRO A 39 4.578 8.894 10.002 1.00 0.23 H new ATOM 0 HD3 PRO A 39 4.095 10.445 10.659 1.00 0.23 H new ATOM 588 N LYS A 40 7.739 7.863 9.262 1.00 42.44 N ATOM 589 CA LYS A 40 8.420 7.034 8.251 1.00 63.32 C ATOM 590 C LYS A 40 7.755 7.258 6.889 1.00 15.24 C ATOM 591 O LYS A 40 6.841 8.082 6.762 1.00 65.41 O ATOM 592 CB LYS A 40 8.393 5.527 8.660 1.00 61.42 C ATOM 593 CG LYS A 40 9.366 5.120 9.808 1.00 3.41 C ATOM 594 CD LYS A 40 8.908 5.564 11.216 1.00 71.33 C ATOM 595 CE LYS A 40 9.926 5.200 12.316 1.00 3.24 C ATOM 596 NZ LYS A 40 9.409 5.498 13.685 1.00 63.12 N ATOM 0 H LYS A 40 6.836 7.489 9.554 1.00 42.44 H new ATOM 0 HA LYS A 40 9.467 7.328 8.184 1.00 63.32 H new ATOM 0 HB2 LYS A 40 7.378 5.269 8.961 1.00 61.42 H new ATOM 0 HB3 LYS A 40 8.627 4.927 7.781 1.00 61.42 H new ATOM 0 HG2 LYS A 40 9.484 4.036 9.802 1.00 3.41 H new ATOM 0 HG3 LYS A 40 10.348 5.549 9.606 1.00 3.41 H new ATOM 0 HD2 LYS A 40 8.747 6.642 11.218 1.00 71.33 H new ATOM 0 HD3 LYS A 40 7.950 5.098 11.445 1.00 71.33 H new ATOM 0 HE2 LYS A 40 10.171 4.140 12.245 1.00 3.24 H new ATOM 0 HE3 LYS A 40 10.850 5.753 12.150 1.00 3.24 H new ATOM 0 HZ1 LYS A 40 10.126 5.237 14.391 1.00 63.12 H new ATOM 0 HZ2 LYS A 40 9.199 6.514 13.763 1.00 63.12 H new ATOM 0 HZ3 LYS A 40 8.541 4.951 13.855 1.00 63.12 H new ATOM 610 N THR A 41 8.276 6.580 5.852 1.00 53.22 N ATOM 611 CA THR A 41 7.623 6.542 4.543 1.00 1.21 C ATOM 612 C THR A 41 6.270 5.811 4.673 1.00 65.41 C ATOM 613 O THR A 41 6.226 4.591 4.883 1.00 52.31 O ATOM 614 CB THR A 41 8.542 5.832 3.494 1.00 42.41 C ATOM 615 OG1 THR A 41 9.816 6.486 3.482 1.00 53.12 O ATOM 616 CG2 THR A 41 7.946 5.846 2.073 1.00 2.41 C ATOM 0 H THR A 41 9.148 6.053 5.900 1.00 53.22 H new ATOM 0 HA THR A 41 7.446 7.560 4.195 1.00 1.21 H new ATOM 0 HB THR A 41 8.638 4.787 3.790 1.00 42.41 H new ATOM 0 HG1 THR A 41 10.402 6.049 2.829 1.00 53.12 H new ATOM 0 HG21 THR A 41 8.626 5.340 1.388 1.00 2.41 H new ATOM 0 HG22 THR A 41 6.985 5.331 2.076 1.00 2.41 H new ATOM 0 HG23 THR A 41 7.804 6.877 1.748 1.00 2.41 H new ATOM 624 N GLU A 42 5.177 6.581 4.546 1.00 22.41 N ATOM 625 CA GLU A 42 3.804 6.088 4.720 1.00 14.42 C ATOM 626 C GLU A 42 3.292 5.597 3.362 1.00 54.05 C ATOM 627 O GLU A 42 3.097 6.406 2.446 1.00 13.43 O ATOM 628 CB GLU A 42 2.902 7.242 5.262 1.00 72.43 C ATOM 629 CG GLU A 42 3.422 7.924 6.548 1.00 41.22 C ATOM 630 CD GLU A 42 3.456 6.997 7.779 1.00 52.04 C ATOM 631 OE1 GLU A 42 2.373 6.636 8.284 1.00 21.31 O ATOM 632 OE2 GLU A 42 4.559 6.654 8.268 1.00 2.05 O ATOM 0 H GLU A 42 5.224 7.574 4.317 1.00 22.41 H new ATOM 0 HA GLU A 42 3.779 5.267 5.436 1.00 14.42 H new ATOM 0 HB2 GLU A 42 2.797 7.998 4.484 1.00 72.43 H new ATOM 0 HB3 GLU A 42 1.906 6.844 5.456 1.00 72.43 H new ATOM 0 HG2 GLU A 42 4.427 8.304 6.364 1.00 41.22 H new ATOM 0 HG3 GLU A 42 2.791 8.785 6.771 1.00 41.22 H new ATOM 639 N VAL A 43 3.087 4.282 3.219 1.00 51.23 N ATOM 640 CA VAL A 43 2.615 3.694 1.962 1.00 30.42 C ATOM 641 C VAL A 43 1.094 3.493 2.058 1.00 61.14 C ATOM 642 O VAL A 43 0.622 2.556 2.698 1.00 63.40 O ATOM 643 CB VAL A 43 3.355 2.338 1.652 1.00 60.10 C ATOM 644 CG1 VAL A 43 2.918 1.748 0.291 1.00 1.31 C ATOM 645 CG2 VAL A 43 4.890 2.517 1.717 1.00 14.05 C ATOM 0 H VAL A 43 3.242 3.603 3.964 1.00 51.23 H new ATOM 0 HA VAL A 43 2.841 4.368 1.136 1.00 30.42 H new ATOM 0 HB VAL A 43 3.066 1.623 2.423 1.00 60.10 H new ATOM 0 HG11 VAL A 43 3.450 0.813 0.112 1.00 1.31 H new ATOM 0 HG12 VAL A 43 1.845 1.558 0.304 1.00 1.31 H new ATOM 0 HG13 VAL A 43 3.151 2.456 -0.504 1.00 1.31 H new ATOM 0 HG21 VAL A 43 5.377 1.566 1.499 1.00 14.05 H new ATOM 0 HG22 VAL A 43 5.201 3.260 0.983 1.00 14.05 H new ATOM 0 HG23 VAL A 43 5.175 2.851 2.715 1.00 14.05 H new ATOM 655 N VAL A 44 0.342 4.406 1.439 1.00 51.31 N ATOM 656 CA VAL A 44 -1.124 4.400 1.440 1.00 61.41 C ATOM 657 C VAL A 44 -1.612 3.723 0.148 1.00 3.30 C ATOM 658 O VAL A 44 -1.464 4.288 -0.936 1.00 55.21 O ATOM 659 CB VAL A 44 -1.666 5.885 1.535 1.00 5.02 C ATOM 660 CG1 VAL A 44 -3.209 5.951 1.525 1.00 53.14 C ATOM 661 CG2 VAL A 44 -1.084 6.609 2.778 1.00 21.34 C ATOM 0 H VAL A 44 0.741 5.184 0.914 1.00 51.31 H new ATOM 0 HA VAL A 44 -1.499 3.847 2.301 1.00 61.41 H new ATOM 0 HB VAL A 44 -1.323 6.406 0.641 1.00 5.02 H new ATOM 0 HG11 VAL A 44 -3.529 6.991 1.592 1.00 53.14 H new ATOM 0 HG12 VAL A 44 -3.586 5.514 0.600 1.00 53.14 H new ATOM 0 HG13 VAL A 44 -3.602 5.395 2.376 1.00 53.14 H new ATOM 0 HG21 VAL A 44 -1.471 7.627 2.821 1.00 21.34 H new ATOM 0 HG22 VAL A 44 -1.374 6.072 3.681 1.00 21.34 H new ATOM 0 HG23 VAL A 44 0.003 6.637 2.707 1.00 21.34 H new ATOM 671 N ILE A 45 -2.186 2.512 0.261 1.00 65.53 N ATOM 672 CA ILE A 45 -2.717 1.786 -0.906 1.00 43.00 C ATOM 673 C ILE A 45 -4.220 2.082 -1.032 1.00 3.13 C ATOM 674 O ILE A 45 -4.956 2.091 -0.038 1.00 52.15 O ATOM 675 CB ILE A 45 -2.494 0.229 -0.830 1.00 64.01 C ATOM 676 CG1 ILE A 45 -0.979 -0.130 -0.751 1.00 22.11 C ATOM 677 CG2 ILE A 45 -3.165 -0.501 -2.025 1.00 23.52 C ATOM 678 CD1 ILE A 45 -0.679 -1.624 -0.701 1.00 34.44 C ATOM 0 H ILE A 45 -2.294 2.017 1.146 1.00 65.53 H new ATOM 0 HA ILE A 45 -2.168 2.136 -1.780 1.00 43.00 H new ATOM 0 HB ILE A 45 -2.970 -0.116 0.088 1.00 64.01 H new ATOM 0 HG12 ILE A 45 -0.472 0.300 -1.615 1.00 22.11 H new ATOM 0 HG13 ILE A 45 -0.554 0.342 0.135 1.00 22.11 H new ATOM 0 HG21 ILE A 45 -2.991 -1.574 -1.940 1.00 23.52 H new ATOM 0 HG22 ILE A 45 -4.237 -0.305 -2.015 1.00 23.52 H new ATOM 0 HG23 ILE A 45 -2.738 -0.137 -2.960 1.00 23.52 H new ATOM 0 HD11 ILE A 45 0.399 -1.777 -0.647 1.00 34.44 H new ATOM 0 HD12 ILE A 45 -1.152 -2.061 0.179 1.00 34.44 H new ATOM 0 HD13 ILE A 45 -1.069 -2.104 -1.599 1.00 34.44 H new ATOM 690 N TRP A 46 -4.648 2.325 -2.270 1.00 51.33 N ATOM 691 CA TRP A 46 -6.036 2.554 -2.645 1.00 52.12 C ATOM 692 C TRP A 46 -6.490 1.336 -3.452 1.00 34.30 C ATOM 693 O TRP A 46 -5.882 1.036 -4.490 1.00 70.42 O ATOM 694 CB TRP A 46 -6.116 3.844 -3.501 1.00 14.01 C ATOM 695 CG TRP A 46 -5.608 5.071 -2.769 1.00 64.03 C ATOM 696 CD1 TRP A 46 -4.301 5.444 -2.559 1.00 32.05 C ATOM 697 CD2 TRP A 46 -6.410 6.083 -2.151 1.00 44.42 C ATOM 698 NE1 TRP A 46 -4.255 6.593 -1.815 1.00 11.34 N ATOM 699 CE2 TRP A 46 -5.537 7.013 -1.565 1.00 11.45 C ATOM 700 CE3 TRP A 46 -7.788 6.286 -2.038 1.00 51.22 C ATOM 701 CZ2 TRP A 46 -5.996 8.130 -0.873 1.00 44.12 C ATOM 702 CZ3 TRP A 46 -8.245 7.393 -1.352 1.00 13.45 C ATOM 703 CH2 TRP A 46 -7.353 8.304 -0.776 1.00 13.14 C ATOM 0 H TRP A 46 -4.012 2.369 -3.066 1.00 51.33 H new ATOM 0 HA TRP A 46 -6.678 2.683 -1.773 1.00 52.12 H new ATOM 0 HB2 TRP A 46 -5.536 3.705 -4.413 1.00 14.01 H new ATOM 0 HB3 TRP A 46 -7.150 4.010 -3.803 1.00 14.01 H new ATOM 0 HD1 TRP A 46 -3.438 4.909 -2.927 1.00 32.05 H new ATOM 0 HE1 TRP A 46 -3.406 7.061 -1.498 1.00 11.34 H new ATOM 0 HE3 TRP A 46 -8.484 5.588 -2.480 1.00 51.22 H new ATOM 0 HZ2 TRP A 46 -5.308 8.834 -0.428 1.00 44.12 H new ATOM 0 HZ3 TRP A 46 -9.308 7.559 -1.258 1.00 13.45 H new ATOM 0 HH2 TRP A 46 -7.740 9.161 -0.245 1.00 13.14 H new ATOM 714 N THR A 47 -7.492 0.592 -2.955 1.00 73.15 N ATOM 715 CA THR A 47 -8.068 -0.534 -3.702 1.00 14.14 C ATOM 716 C THR A 47 -9.107 -0.009 -4.714 1.00 40.04 C ATOM 717 O THR A 47 -9.610 1.116 -4.564 1.00 12.43 O ATOM 718 CB THR A 47 -8.726 -1.585 -2.753 1.00 63.14 C ATOM 719 OG1 THR A 47 -9.850 -1.002 -2.085 1.00 31.13 O ATOM 720 CG2 THR A 47 -7.720 -2.125 -1.714 1.00 3.45 C ATOM 0 H THR A 47 -7.918 0.751 -2.042 1.00 73.15 H new ATOM 0 HA THR A 47 -7.258 -1.034 -4.233 1.00 14.14 H new ATOM 0 HB THR A 47 -9.057 -2.425 -3.364 1.00 63.14 H new ATOM 0 HG1 THR A 47 -9.537 -0.336 -1.438 1.00 31.13 H new ATOM 0 HG21 THR A 47 -8.216 -2.854 -1.072 1.00 3.45 H new ATOM 0 HG22 THR A 47 -6.886 -2.603 -2.229 1.00 3.45 H new ATOM 0 HG23 THR A 47 -7.347 -1.301 -1.106 1.00 3.45 H new ATOM 728 N LYS A 48 -9.423 -0.833 -5.723 1.00 34.21 N ATOM 729 CA LYS A 48 -10.360 -0.478 -6.812 1.00 31.22 C ATOM 730 C LYS A 48 -11.838 -0.408 -6.341 1.00 33.42 C ATOM 731 O LYS A 48 -12.706 0.052 -7.090 1.00 52.31 O ATOM 732 CB LYS A 48 -10.198 -1.474 -7.997 1.00 63.33 C ATOM 733 CG LYS A 48 -10.624 -2.926 -7.697 1.00 32.33 C ATOM 734 CD LYS A 48 -10.308 -3.883 -8.865 1.00 30.45 C ATOM 735 CE LYS A 48 -10.756 -5.325 -8.581 1.00 4.52 C ATOM 736 NZ LYS A 48 -10.239 -6.264 -9.607 1.00 32.14 N ATOM 0 H LYS A 48 -9.036 -1.772 -5.812 1.00 34.21 H new ATOM 0 HA LYS A 48 -10.102 0.527 -7.146 1.00 31.22 H new ATOM 0 HB2 LYS A 48 -10.782 -1.108 -8.841 1.00 63.33 H new ATOM 0 HB3 LYS A 48 -9.154 -1.476 -8.309 1.00 63.33 H new ATOM 0 HG2 LYS A 48 -10.115 -3.273 -6.798 1.00 32.33 H new ATOM 0 HG3 LYS A 48 -11.693 -2.953 -7.488 1.00 32.33 H new ATOM 0 HD2 LYS A 48 -10.801 -3.524 -9.768 1.00 30.45 H new ATOM 0 HD3 LYS A 48 -9.236 -3.871 -9.061 1.00 30.45 H new ATOM 0 HE2 LYS A 48 -10.403 -5.630 -7.596 1.00 4.52 H new ATOM 0 HE3 LYS A 48 -11.845 -5.372 -8.558 1.00 4.52 H new ATOM 0 HZ1 LYS A 48 -9.906 -7.134 -9.145 1.00 32.14 H new ATOM 0 HZ2 LYS A 48 -10.998 -6.497 -10.278 1.00 32.14 H new ATOM 0 HZ3 LYS A 48 -9.450 -5.820 -10.118 1.00 32.14 H new ATOM 750 N MET A 49 -12.119 -0.887 -5.106 1.00 41.45 N ATOM 751 CA MET A 49 -13.441 -0.710 -4.446 1.00 62.30 C ATOM 752 C MET A 49 -13.432 0.560 -3.570 1.00 22.24 C ATOM 753 O MET A 49 -14.361 0.772 -2.784 1.00 72.24 O ATOM 754 CB MET A 49 -13.832 -1.949 -3.575 1.00 44.24 C ATOM 755 CG MET A 49 -13.910 -3.288 -4.335 1.00 2.24 C ATOM 756 SD MET A 49 -12.290 -3.907 -4.825 1.00 54.14 S ATOM 757 CE MET A 49 -11.500 -4.089 -3.226 1.00 3.34 C ATOM 0 H MET A 49 -11.445 -1.403 -4.541 1.00 41.45 H new ATOM 0 HA MET A 49 -14.187 -0.608 -5.234 1.00 62.30 H new ATOM 0 HB2 MET A 49 -13.106 -2.049 -2.768 1.00 44.24 H new ATOM 0 HB3 MET A 49 -14.799 -1.756 -3.111 1.00 44.24 H new ATOM 0 HG2 MET A 49 -14.402 -4.030 -3.706 1.00 2.24 H new ATOM 0 HG3 MET A 49 -14.529 -3.161 -5.223 1.00 2.24 H new ATOM 0 HE1 MET A 49 -10.685 -3.371 -3.139 1.00 3.34 H new ATOM 0 HE2 MET A 49 -12.230 -3.907 -2.437 1.00 3.34 H new ATOM 0 HE3 MET A 49 -11.105 -5.100 -3.128 1.00 3.34 H new ATOM 767 N LYS A 50 -12.362 1.385 -3.727 1.00 31.24 N ATOM 768 CA LYS A 50 -12.158 2.663 -3.010 1.00 64.25 C ATOM 769 C LYS A 50 -11.857 2.469 -1.510 1.00 73.52 C ATOM 770 O LYS A 50 -11.893 3.435 -0.741 1.00 24.40 O ATOM 771 CB LYS A 50 -13.359 3.644 -3.234 1.00 61.34 C ATOM 772 CG LYS A 50 -13.553 4.097 -4.702 1.00 74.12 C ATOM 773 CD LYS A 50 -12.377 4.965 -5.228 1.00 2.12 C ATOM 774 CE LYS A 50 -12.165 6.250 -4.399 1.00 24.34 C ATOM 775 NZ LYS A 50 -13.368 7.122 -4.396 1.00 74.34 N ATOM 0 H LYS A 50 -11.602 1.170 -4.372 1.00 31.24 H new ATOM 0 HA LYS A 50 -11.268 3.119 -3.443 1.00 64.25 H new ATOM 0 HB2 LYS A 50 -14.275 3.161 -2.892 1.00 61.34 H new ATOM 0 HB3 LYS A 50 -13.212 4.526 -2.611 1.00 61.34 H new ATOM 0 HG2 LYS A 50 -13.661 3.218 -5.337 1.00 74.12 H new ATOM 0 HG3 LYS A 50 -14.480 4.664 -4.782 1.00 74.12 H new ATOM 0 HD2 LYS A 50 -11.461 4.374 -5.215 1.00 2.12 H new ATOM 0 HD3 LYS A 50 -12.567 5.235 -6.267 1.00 2.12 H new ATOM 0 HE2 LYS A 50 -11.911 5.981 -3.374 1.00 24.34 H new ATOM 0 HE3 LYS A 50 -11.318 6.805 -4.802 1.00 24.34 H new ATOM 0 HZ1 LYS A 50 -13.162 7.995 -3.870 1.00 74.34 H new ATOM 0 HZ2 LYS A 50 -13.627 7.360 -5.375 1.00 74.34 H new ATOM 0 HZ3 LYS A 50 -14.158 6.622 -3.941 1.00 74.34 H new ATOM 789 N LYS A 51 -11.505 1.231 -1.097 1.00 2.44 N ATOM 790 CA LYS A 51 -11.197 0.925 0.307 1.00 33.14 C ATOM 791 C LYS A 51 -9.721 1.287 0.548 1.00 44.54 C ATOM 792 O LYS A 51 -8.832 0.796 -0.154 1.00 1.41 O ATOM 793 CB LYS A 51 -11.529 -0.571 0.599 1.00 71.13 C ATOM 794 CG LYS A 51 -11.373 -1.055 2.074 1.00 14.04 C ATOM 795 CD LYS A 51 -9.978 -1.659 2.397 1.00 4.31 C ATOM 796 CE LYS A 51 -9.942 -2.345 3.775 1.00 53.53 C ATOM 797 NZ LYS A 51 -10.148 -1.393 4.895 1.00 33.13 N ATOM 0 H LYS A 51 -11.429 0.429 -1.723 1.00 2.44 H new ATOM 0 HA LYS A 51 -11.804 1.508 0.999 1.00 33.14 H new ATOM 0 HB2 LYS A 51 -12.557 -0.757 0.288 1.00 71.13 H new ATOM 0 HB3 LYS A 51 -10.889 -1.189 -0.030 1.00 71.13 H new ATOM 0 HG2 LYS A 51 -11.557 -0.214 2.743 1.00 14.04 H new ATOM 0 HG3 LYS A 51 -12.138 -1.802 2.283 1.00 14.04 H new ATOM 0 HD2 LYS A 51 -9.711 -2.382 1.627 1.00 4.31 H new ATOM 0 HD3 LYS A 51 -9.227 -0.869 2.367 1.00 4.31 H new ATOM 0 HE2 LYS A 51 -10.712 -3.116 3.813 1.00 53.53 H new ATOM 0 HE3 LYS A 51 -8.982 -2.846 3.902 1.00 53.53 H new ATOM 0 HZ1 LYS A 51 -10.114 -1.907 5.798 1.00 33.13 H new ATOM 0 HZ2 LYS A 51 -9.399 -0.671 4.879 1.00 33.13 H new ATOM 0 HZ3 LYS A 51 -11.075 -0.932 4.793 1.00 33.13 H new ATOM 811 N VAL A 52 -9.478 2.160 1.532 1.00 41.21 N ATOM 812 CA VAL A 52 -8.151 2.748 1.776 1.00 45.01 C ATOM 813 C VAL A 52 -7.458 1.990 2.908 1.00 13.41 C ATOM 814 O VAL A 52 -8.110 1.618 3.892 1.00 71.52 O ATOM 815 CB VAL A 52 -8.248 4.279 2.145 1.00 20.13 C ATOM 816 CG1 VAL A 52 -6.848 4.933 2.184 1.00 44.33 C ATOM 817 CG2 VAL A 52 -9.178 5.033 1.172 1.00 50.10 C ATOM 0 H VAL A 52 -10.195 2.481 2.183 1.00 41.21 H new ATOM 0 HA VAL A 52 -7.572 2.663 0.857 1.00 45.01 H new ATOM 0 HB VAL A 52 -8.681 4.349 3.143 1.00 20.13 H new ATOM 0 HG11 VAL A 52 -6.946 5.988 2.441 1.00 44.33 H new ATOM 0 HG12 VAL A 52 -6.234 4.433 2.933 1.00 44.33 H new ATOM 0 HG13 VAL A 52 -6.376 4.840 1.206 1.00 44.33 H new ATOM 0 HG21 VAL A 52 -9.223 6.085 1.454 1.00 50.10 H new ATOM 0 HG22 VAL A 52 -8.791 4.945 0.157 1.00 50.10 H new ATOM 0 HG23 VAL A 52 -10.178 4.602 1.217 1.00 50.10 H new ATOM 827 N ILE A 53 -6.147 1.748 2.754 1.00 65.25 N ATOM 828 CA ILE A 53 -5.303 1.109 3.772 1.00 64.34 C ATOM 829 C ILE A 53 -3.939 1.804 3.830 1.00 2.12 C ATOM 830 O ILE A 53 -3.501 2.443 2.865 1.00 41.31 O ATOM 831 CB ILE A 53 -5.076 -0.441 3.509 1.00 71.31 C ATOM 832 CG1 ILE A 53 -4.520 -0.693 2.072 1.00 50.12 C ATOM 833 CG2 ILE A 53 -6.364 -1.245 3.755 1.00 44.51 C ATOM 834 CD1 ILE A 53 -4.211 -2.147 1.738 1.00 31.13 C ATOM 0 H ILE A 53 -5.637 1.995 1.906 1.00 65.25 H new ATOM 0 HA ILE A 53 -5.832 1.209 4.720 1.00 64.34 H new ATOM 0 HB ILE A 53 -4.329 -0.790 4.221 1.00 71.31 H new ATOM 0 HG12 ILE A 53 -5.244 -0.318 1.349 1.00 50.12 H new ATOM 0 HG13 ILE A 53 -3.610 -0.107 1.945 1.00 50.12 H new ATOM 0 HG21 ILE A 53 -6.175 -2.302 3.566 1.00 44.51 H new ATOM 0 HG22 ILE A 53 -6.684 -1.112 4.789 1.00 44.51 H new ATOM 0 HG23 ILE A 53 -7.147 -0.891 3.085 1.00 44.51 H new ATOM 0 HD11 ILE A 53 -3.831 -2.213 0.719 1.00 31.13 H new ATOM 0 HD12 ILE A 53 -3.460 -2.528 2.431 1.00 31.13 H new ATOM 0 HD13 ILE A 53 -5.120 -2.742 1.826 1.00 31.13 H new ATOM 846 N CYS A 54 -3.291 1.674 4.988 1.00 72.33 N ATOM 847 CA CYS A 54 -1.878 2.003 5.184 1.00 71.25 C ATOM 848 C CYS A 54 -1.132 0.685 5.366 1.00 65.41 C ATOM 849 O CYS A 54 -1.623 -0.217 6.050 1.00 12.55 O ATOM 850 CB CYS A 54 -1.683 2.883 6.441 1.00 30.13 C ATOM 851 SG CYS A 54 -2.605 4.438 6.424 1.00 42.10 S ATOM 0 H CYS A 54 -3.743 1.329 5.835 1.00 72.33 H new ATOM 0 HA CYS A 54 -1.502 2.561 4.327 1.00 71.25 H new ATOM 0 HB2 CYS A 54 -1.980 2.310 7.319 1.00 30.13 H new ATOM 0 HB3 CYS A 54 -0.622 3.107 6.550 1.00 30.13 H new ATOM 856 N VAL A 55 0.030 0.555 4.736 1.00 10.42 N ATOM 857 CA VAL A 55 0.895 -0.624 4.865 1.00 73.45 C ATOM 858 C VAL A 55 2.338 -0.158 5.071 1.00 21.41 C ATOM 859 O VAL A 55 2.691 0.989 4.747 1.00 5.14 O ATOM 860 CB VAL A 55 0.791 -1.589 3.619 1.00 12.44 C ATOM 861 CG1 VAL A 55 -0.624 -2.213 3.503 1.00 31.22 C ATOM 862 CG2 VAL A 55 1.169 -0.849 2.324 1.00 32.34 C ATOM 0 H VAL A 55 0.407 1.270 4.113 1.00 10.42 H new ATOM 0 HA VAL A 55 0.561 -1.201 5.727 1.00 73.45 H new ATOM 0 HB VAL A 55 1.500 -2.403 3.770 1.00 12.44 H new ATOM 0 HG11 VAL A 55 -0.661 -2.872 2.635 1.00 31.22 H new ATOM 0 HG12 VAL A 55 -0.844 -2.786 4.404 1.00 31.22 H new ATOM 0 HG13 VAL A 55 -1.363 -1.420 3.389 1.00 31.22 H new ATOM 0 HG21 VAL A 55 1.091 -1.532 1.478 1.00 32.34 H new ATOM 0 HG22 VAL A 55 0.492 -0.008 2.175 1.00 32.34 H new ATOM 0 HG23 VAL A 55 2.193 -0.482 2.400 1.00 32.34 H new ATOM 872 N ASN A 56 3.162 -1.049 5.622 1.00 34.30 N ATOM 873 CA ASN A 56 4.576 -0.765 5.919 1.00 72.35 C ATOM 874 C ASN A 56 5.458 -1.161 4.723 1.00 23.43 C ATOM 875 O ASN A 56 5.214 -2.211 4.127 1.00 30.24 O ATOM 876 CB ASN A 56 5.018 -1.523 7.201 1.00 2.11 C ATOM 877 CG ASN A 56 4.272 -1.037 8.447 1.00 64.44 C ATOM 878 OD1 ASN A 56 3.241 -1.595 8.826 1.00 74.31 O ATOM 879 ND2 ASN A 56 4.760 0.029 9.073 1.00 65.44 N ATOM 0 H ASN A 56 2.872 -1.993 5.878 1.00 34.30 H new ATOM 0 HA ASN A 56 4.693 0.304 6.095 1.00 72.35 H new ATOM 0 HB2 ASN A 56 4.843 -2.591 7.068 1.00 2.11 H new ATOM 0 HB3 ASN A 56 6.090 -1.392 7.347 1.00 2.11 H new ATOM 0 HD21 ASN A 56 4.279 0.406 9.890 1.00 65.44 H new ATOM 0 HD22 ASN A 56 5.616 0.471 8.737 1.00 65.44 H new ATOM 886 N PRO A 57 6.517 -0.343 4.360 1.00 54.35 N ATOM 887 CA PRO A 57 7.457 -0.674 3.248 1.00 63.44 C ATOM 888 C PRO A 57 8.315 -1.942 3.510 1.00 74.34 C ATOM 889 O PRO A 57 8.960 -2.465 2.594 1.00 42.42 O ATOM 890 CB PRO A 57 8.325 0.610 3.119 1.00 33.30 C ATOM 891 CG PRO A 57 8.253 1.265 4.462 1.00 1.24 C ATOM 892 CD PRO A 57 6.864 0.976 4.985 1.00 11.12 C ATOM 0 HA PRO A 57 6.926 -0.929 2.331 1.00 63.44 H new ATOM 0 HB2 PRO A 57 9.354 0.366 2.854 1.00 33.30 H new ATOM 0 HB3 PRO A 57 7.943 1.268 2.338 1.00 33.30 H new ATOM 0 HG2 PRO A 57 9.014 0.867 5.133 1.00 1.24 H new ATOM 0 HG3 PRO A 57 8.426 2.338 4.384 1.00 1.24 H new ATOM 0 HD2 PRO A 57 6.849 0.920 6.073 1.00 11.12 H new ATOM 0 HD3 PRO A 57 6.157 1.754 4.697 1.00 11.12 H new ATOM 900 N ARG A 58 8.304 -2.434 4.770 1.00 34.00 N ATOM 901 CA ARG A 58 9.003 -3.676 5.171 1.00 34.12 C ATOM 902 C ARG A 58 8.059 -4.892 5.213 1.00 12.12 C ATOM 903 O ARG A 58 8.470 -5.965 5.668 1.00 23.10 O ATOM 904 CB ARG A 58 9.731 -3.475 6.535 1.00 25.30 C ATOM 905 CG ARG A 58 10.943 -2.504 6.513 1.00 65.14 C ATOM 906 CD ARG A 58 12.112 -2.979 5.613 1.00 32.14 C ATOM 907 NE ARG A 58 11.814 -2.842 4.167 1.00 1.33 N ATOM 908 CZ ARG A 58 12.113 -3.741 3.203 1.00 63.42 C ATOM 909 NH1 ARG A 58 12.740 -4.880 3.489 1.00 31.43 N ATOM 910 NH2 ARG A 58 11.756 -3.495 1.952 1.00 10.21 N ATOM 0 H ARG A 58 7.809 -1.980 5.538 1.00 34.00 H new ATOM 0 HA ARG A 58 9.751 -3.891 4.408 1.00 34.12 H new ATOM 0 HB2 ARG A 58 9.007 -3.107 7.262 1.00 25.30 H new ATOM 0 HB3 ARG A 58 10.074 -4.447 6.890 1.00 25.30 H new ATOM 0 HG2 ARG A 58 10.606 -1.526 6.169 1.00 65.14 H new ATOM 0 HG3 ARG A 58 11.311 -2.374 7.531 1.00 65.14 H new ATOM 0 HD2 ARG A 58 13.006 -2.403 5.852 1.00 32.14 H new ATOM 0 HD3 ARG A 58 12.336 -4.022 5.836 1.00 32.14 H new ATOM 0 HE ARG A 58 11.339 -1.989 3.872 1.00 1.33 H new ATOM 0 HH11 ARG A 58 13.005 -5.089 4.452 1.00 31.43 H new ATOM 0 HH12 ARG A 58 12.956 -5.544 2.745 1.00 31.43 H new ATOM 0 HH21 ARG A 58 11.260 -2.634 1.723 1.00 10.21 H new ATOM 0 HH22 ARG A 58 11.977 -4.167 1.217 1.00 10.21 H new ATOM 924 N ALA A 59 6.811 -4.728 4.718 1.00 53.34 N ATOM 925 CA ALA A 59 5.873 -5.852 4.529 1.00 52.21 C ATOM 926 C ALA A 59 6.370 -6.733 3.356 1.00 10.20 C ATOM 927 O ALA A 59 6.559 -6.236 2.237 1.00 15.40 O ATOM 928 CB ALA A 59 4.440 -5.326 4.317 1.00 53.42 C ATOM 0 H ALA A 59 6.431 -3.822 4.442 1.00 53.34 H new ATOM 0 HA ALA A 59 5.842 -6.475 5.423 1.00 52.21 H new ATOM 0 HB1 ALA A 59 3.760 -6.167 4.179 1.00 53.42 H new ATOM 0 HB2 ALA A 59 4.131 -4.749 5.189 1.00 53.42 H new ATOM 0 HB3 ALA A 59 4.413 -4.689 3.433 1.00 53.42 H new ATOM 934 N LYS A 60 6.594 -8.032 3.642 1.00 41.31 N ATOM 935 CA LYS A 60 7.311 -8.966 2.743 1.00 50.15 C ATOM 936 C LYS A 60 6.570 -9.186 1.400 1.00 22.45 C ATOM 937 O LYS A 60 7.203 -9.259 0.336 1.00 54.41 O ATOM 938 CB LYS A 60 7.585 -10.311 3.473 1.00 42.31 C ATOM 939 CG LYS A 60 6.316 -11.051 3.945 1.00 23.20 C ATOM 940 CD LYS A 60 6.624 -12.337 4.750 1.00 35.32 C ATOM 941 CE LYS A 60 7.452 -13.378 3.962 1.00 11.34 C ATOM 942 NZ LYS A 60 7.586 -14.663 4.710 1.00 73.34 N ATOM 0 H LYS A 60 6.281 -8.468 4.509 1.00 41.31 H new ATOM 0 HA LYS A 60 8.267 -8.508 2.488 1.00 50.15 H new ATOM 0 HB2 LYS A 60 8.145 -10.965 2.805 1.00 42.31 H new ATOM 0 HB3 LYS A 60 8.221 -10.118 4.337 1.00 42.31 H new ATOM 0 HG2 LYS A 60 5.719 -10.379 4.561 1.00 23.20 H new ATOM 0 HG3 LYS A 60 5.710 -11.310 3.077 1.00 23.20 H new ATOM 0 HD2 LYS A 60 7.164 -12.067 5.657 1.00 35.32 H new ATOM 0 HD3 LYS A 60 5.685 -12.794 5.062 1.00 35.32 H new ATOM 0 HE2 LYS A 60 6.977 -13.566 2.999 1.00 11.34 H new ATOM 0 HE3 LYS A 60 8.443 -12.973 3.755 1.00 11.34 H new ATOM 0 HZ1 LYS A 60 8.148 -15.335 4.149 1.00 73.34 H new ATOM 0 HZ2 LYS A 60 8.062 -14.488 5.618 1.00 73.34 H new ATOM 0 HZ3 LYS A 60 6.642 -15.063 4.885 1.00 73.34 H new ATOM 956 N TRP A 61 5.232 -9.277 1.469 1.00 1.54 N ATOM 957 CA TRP A 61 4.363 -9.445 0.283 1.00 10.42 C ATOM 958 C TRP A 61 4.380 -8.171 -0.589 1.00 74.32 C ATOM 959 O TRP A 61 4.321 -8.254 -1.821 1.00 74.02 O ATOM 960 CB TRP A 61 2.908 -9.788 0.727 1.00 32.23 C ATOM 961 CG TRP A 61 2.267 -8.712 1.597 1.00 2.31 C ATOM 962 CD1 TRP A 61 2.377 -8.573 2.952 1.00 61.12 C ATOM 963 CD2 TRP A 61 1.447 -7.612 1.159 1.00 3.14 C ATOM 964 NE1 TRP A 61 1.698 -7.465 3.372 1.00 72.11 N ATOM 965 CE2 TRP A 61 1.118 -6.861 2.298 1.00 52.54 C ATOM 966 CE3 TRP A 61 0.972 -7.185 -0.084 1.00 21.55 C ATOM 967 CZ2 TRP A 61 0.338 -5.716 2.236 1.00 14.23 C ATOM 968 CZ3 TRP A 61 0.194 -6.047 -0.149 1.00 73.33 C ATOM 969 CH2 TRP A 61 -0.113 -5.320 1.007 1.00 11.04 C ATOM 0 H TRP A 61 4.717 -9.237 2.349 1.00 1.54 H new ATOM 0 HA TRP A 61 4.748 -10.271 -0.316 1.00 10.42 H new ATOM 0 HB2 TRP A 61 2.293 -9.941 -0.160 1.00 32.23 H new ATOM 0 HB3 TRP A 61 2.917 -10.730 1.276 1.00 32.23 H new ATOM 0 HD1 TRP A 61 2.923 -9.244 3.599 1.00 61.12 H new ATOM 0 HE1 TRP A 61 1.635 -7.141 4.337 1.00 72.11 H new ATOM 0 HE3 TRP A 61 1.210 -7.738 -0.981 1.00 21.55 H new ATOM 0 HZ2 TRP A 61 0.095 -5.156 3.127 1.00 14.23 H new ATOM 0 HZ3 TRP A 61 -0.183 -5.713 -1.104 1.00 73.33 H new ATOM 0 HH2 TRP A 61 -0.718 -4.429 0.927 1.00 11.04 H new ATOM 980 N LEU A 62 4.471 -6.999 0.080 1.00 20.35 N ATOM 981 CA LEU A 62 4.433 -5.684 -0.580 1.00 41.42 C ATOM 982 C LEU A 62 5.664 -5.490 -1.467 1.00 72.43 C ATOM 983 O LEU A 62 5.567 -4.886 -2.531 1.00 65.31 O ATOM 984 CB LEU A 62 4.362 -4.542 0.454 1.00 44.24 C ATOM 985 CG LEU A 62 4.315 -3.088 -0.132 1.00 50.15 C ATOM 986 CD1 LEU A 62 3.010 -2.821 -0.909 1.00 53.40 C ATOM 987 CD2 LEU A 62 4.549 -2.035 0.965 1.00 24.14 C ATOM 0 H LEU A 62 4.573 -6.944 1.093 1.00 20.35 H new ATOM 0 HA LEU A 62 3.535 -5.654 -1.197 1.00 41.42 H new ATOM 0 HB2 LEU A 62 3.477 -4.692 1.072 1.00 44.24 H new ATOM 0 HB3 LEU A 62 5.227 -4.620 1.112 1.00 44.24 H new ATOM 0 HG LEU A 62 5.132 -3.003 -0.849 1.00 50.15 H new ATOM 0 HD11 LEU A 62 3.020 -1.803 -1.297 1.00 53.40 H new ATOM 0 HD12 LEU A 62 2.929 -3.525 -1.738 1.00 53.40 H new ATOM 0 HD13 LEU A 62 2.157 -2.947 -0.242 1.00 53.40 H new ATOM 0 HD21 LEU A 62 4.510 -1.038 0.526 1.00 24.14 H new ATOM 0 HD22 LEU A 62 3.776 -2.126 1.728 1.00 24.14 H new ATOM 0 HD23 LEU A 62 5.527 -2.194 1.419 1.00 24.14 H new ATOM 999 N GLN A 63 6.816 -6.012 -1.006 1.00 61.25 N ATOM 1000 CA GLN A 63 8.074 -5.974 -1.775 1.00 74.51 C ATOM 1001 C GLN A 63 7.870 -6.650 -3.144 1.00 2.11 C ATOM 1002 O GLN A 63 8.278 -6.108 -4.169 1.00 43.14 O ATOM 1003 CB GLN A 63 9.222 -6.642 -0.977 1.00 35.03 C ATOM 1004 CG GLN A 63 9.585 -5.911 0.334 1.00 61.23 C ATOM 1005 CD GLN A 63 10.723 -6.593 1.106 1.00 43.41 C ATOM 1006 OE1 GLN A 63 11.900 -6.277 0.920 1.00 43.21 O ATOM 1007 NE2 GLN A 63 10.376 -7.538 1.959 1.00 2.02 N ATOM 0 H GLN A 63 6.901 -6.468 -0.098 1.00 61.25 H new ATOM 0 HA GLN A 63 8.357 -4.936 -1.946 1.00 74.51 H new ATOM 0 HB2 GLN A 63 8.938 -7.668 -0.742 1.00 35.03 H new ATOM 0 HB3 GLN A 63 10.108 -6.693 -1.610 1.00 35.03 H new ATOM 0 HG2 GLN A 63 9.873 -4.885 0.104 1.00 61.23 H new ATOM 0 HG3 GLN A 63 8.702 -5.859 0.971 1.00 61.23 H new ATOM 0 HE21 GLN A 63 9.392 -7.773 2.087 1.00 2.02 H new ATOM 0 HE22 GLN A 63 11.092 -8.033 2.490 1.00 2.02 H new ATOM 1016 N ARG A 64 7.150 -7.790 -3.139 1.00 11.53 N ATOM 1017 CA ARG A 64 6.807 -8.540 -4.367 1.00 2.43 C ATOM 1018 C ARG A 64 5.895 -7.697 -5.293 1.00 73.52 C ATOM 1019 O ARG A 64 6.041 -7.746 -6.518 1.00 0.13 O ATOM 1020 CB ARG A 64 6.140 -9.888 -3.984 1.00 35.31 C ATOM 1021 CG ARG A 64 5.766 -10.812 -5.172 1.00 3.34 C ATOM 1022 CD ARG A 64 5.268 -12.197 -4.707 1.00 72.33 C ATOM 1023 NE ARG A 64 6.275 -12.890 -3.874 1.00 64.22 N ATOM 1024 CZ ARG A 64 6.050 -13.967 -3.091 1.00 21.54 C ATOM 1025 NH1 ARG A 64 4.832 -14.517 -3.009 1.00 4.32 N ATOM 1026 NH2 ARG A 64 7.051 -14.468 -2.379 1.00 22.12 N ATOM 0 H ARG A 64 6.790 -8.217 -2.286 1.00 11.53 H new ATOM 0 HA ARG A 64 7.720 -8.752 -4.923 1.00 2.43 H new ATOM 0 HB2 ARG A 64 6.815 -10.432 -3.323 1.00 35.31 H new ATOM 0 HB3 ARG A 64 5.236 -9.676 -3.413 1.00 35.31 H new ATOM 0 HG2 ARG A 64 4.992 -10.333 -5.771 1.00 3.34 H new ATOM 0 HG3 ARG A 64 6.635 -10.939 -5.817 1.00 3.34 H new ATOM 0 HD2 ARG A 64 4.345 -12.080 -4.139 1.00 72.33 H new ATOM 0 HD3 ARG A 64 5.032 -12.810 -5.577 1.00 72.33 H new ATOM 0 HE ARG A 64 7.226 -12.521 -3.893 1.00 64.22 H new ATOM 0 HH11 ARG A 64 4.057 -14.123 -3.543 1.00 4.32 H new ATOM 0 HH12 ARG A 64 4.679 -15.330 -2.413 1.00 4.32 H new ATOM 0 HH21 ARG A 64 7.976 -14.040 -2.427 1.00 22.12 H new ATOM 0 HH22 ARG A 64 6.896 -15.281 -1.783 1.00 22.12 H new ATOM 1040 N LEU A 65 4.989 -6.905 -4.690 1.00 25.54 N ATOM 1041 CA LEU A 65 4.131 -5.937 -5.428 1.00 22.51 C ATOM 1042 C LEU A 65 5.010 -4.872 -6.118 1.00 14.11 C ATOM 1043 O LEU A 65 4.802 -4.534 -7.286 1.00 64.41 O ATOM 1044 CB LEU A 65 3.108 -5.251 -4.462 1.00 73.03 C ATOM 1045 CG LEU A 65 1.733 -5.968 -4.211 1.00 60.51 C ATOM 1046 CD1 LEU A 65 0.753 -5.756 -5.395 1.00 24.44 C ATOM 1047 CD2 LEU A 65 1.906 -7.476 -3.890 1.00 11.32 C ATOM 0 H LEU A 65 4.825 -6.912 -3.683 1.00 25.54 H new ATOM 0 HA LEU A 65 3.570 -6.482 -6.187 1.00 22.51 H new ATOM 0 HB2 LEU A 65 3.597 -5.120 -3.497 1.00 73.03 H new ATOM 0 HB3 LEU A 65 2.898 -4.255 -4.851 1.00 73.03 H new ATOM 0 HG LEU A 65 1.295 -5.501 -3.329 1.00 60.51 H new ATOM 0 HD11 LEU A 65 -0.187 -6.266 -5.185 1.00 24.44 H new ATOM 0 HD12 LEU A 65 0.566 -4.690 -5.526 1.00 24.44 H new ATOM 0 HD13 LEU A 65 1.191 -6.162 -6.307 1.00 24.44 H new ATOM 0 HD21 LEU A 65 0.928 -7.927 -3.724 1.00 11.32 H new ATOM 0 HD22 LEU A 65 2.397 -7.972 -4.727 1.00 11.32 H new ATOM 0 HD23 LEU A 65 2.515 -7.590 -2.993 1.00 11.32 H new ATOM 1059 N LEU A 66 6.018 -4.388 -5.368 1.00 51.15 N ATOM 1060 CA LEU A 66 6.951 -3.335 -5.819 1.00 60.51 C ATOM 1061 C LEU A 66 7.930 -3.876 -6.889 1.00 44.30 C ATOM 1062 O LEU A 66 8.510 -3.102 -7.657 1.00 34.42 O ATOM 1063 CB LEU A 66 7.714 -2.742 -4.594 1.00 13.44 C ATOM 1064 CG LEU A 66 6.806 -2.116 -3.470 1.00 23.42 C ATOM 1065 CD1 LEU A 66 7.636 -1.661 -2.245 1.00 34.41 C ATOM 1066 CD2 LEU A 66 5.922 -0.957 -4.003 1.00 23.54 C ATOM 0 H LEU A 66 6.210 -4.719 -4.423 1.00 51.15 H new ATOM 0 HA LEU A 66 6.377 -2.535 -6.287 1.00 60.51 H new ATOM 0 HB2 LEU A 66 8.321 -3.531 -4.149 1.00 13.44 H new ATOM 0 HB3 LEU A 66 8.400 -1.975 -4.952 1.00 13.44 H new ATOM 0 HG LEU A 66 6.135 -2.910 -3.142 1.00 23.42 H new ATOM 0 HD11 LEU A 66 6.972 -1.235 -1.493 1.00 34.41 H new ATOM 0 HD12 LEU A 66 8.160 -2.518 -1.822 1.00 34.41 H new ATOM 0 HD13 LEU A 66 8.361 -0.909 -2.556 1.00 34.41 H new ATOM 0 HD21 LEU A 66 5.315 -0.559 -3.190 1.00 23.54 H new ATOM 0 HD22 LEU A 66 6.559 -0.167 -4.401 1.00 23.54 H new ATOM 0 HD23 LEU A 66 5.271 -1.330 -4.793 1.00 23.54 H new ATOM 1078 N ARG A 67 8.140 -5.212 -6.906 1.00 3.25 N ATOM 1079 CA ARG A 67 8.942 -5.901 -7.949 1.00 22.43 C ATOM 1080 C ARG A 67 8.072 -6.305 -9.160 1.00 64.55 C ATOM 1081 O ARG A 67 8.607 -6.552 -10.241 1.00 32.42 O ATOM 1082 CB ARG A 67 9.672 -7.141 -7.359 1.00 4.10 C ATOM 1083 CG ARG A 67 10.556 -6.899 -6.106 1.00 44.35 C ATOM 1084 CD ARG A 67 11.708 -5.890 -6.294 1.00 11.12 C ATOM 1085 NE ARG A 67 11.244 -4.495 -6.410 1.00 21.34 N ATOM 1086 CZ ARG A 67 11.995 -3.466 -6.821 1.00 52.03 C ATOM 1087 NH1 ARG A 67 13.277 -3.638 -7.148 1.00 33.21 N ATOM 1088 NH2 ARG A 67 11.445 -2.267 -6.939 1.00 13.45 N ATOM 0 H ARG A 67 7.761 -5.843 -6.200 1.00 3.25 H new ATOM 0 HA ARG A 67 9.694 -5.195 -8.302 1.00 22.43 H new ATOM 0 HB2 ARG A 67 8.921 -7.889 -7.106 1.00 4.10 H new ATOM 0 HB3 ARG A 67 10.299 -7.570 -8.140 1.00 4.10 H new ATOM 0 HG2 ARG A 67 9.918 -6.549 -5.294 1.00 44.35 H new ATOM 0 HG3 ARG A 67 10.979 -7.853 -5.791 1.00 44.35 H new ATOM 0 HD2 ARG A 67 12.393 -5.969 -5.450 1.00 11.12 H new ATOM 0 HD3 ARG A 67 12.272 -6.154 -7.189 1.00 11.12 H new ATOM 0 HE ARG A 67 10.275 -4.299 -6.157 1.00 21.34 H new ATOM 0 HH11 ARG A 67 13.699 -4.565 -7.087 1.00 33.21 H new ATOM 0 HH12 ARG A 67 13.835 -2.843 -7.459 1.00 33.21 H new ATOM 0 HH21 ARG A 67 10.458 -2.135 -6.717 1.00 13.45 H new ATOM 0 HH22 ARG A 67 12.008 -1.476 -7.251 1.00 13.45 H new ATOM 1102 N HIS A 68 6.741 -6.395 -8.959 1.00 73.42 N ATOM 1103 CA HIS A 68 5.768 -6.644 -10.054 1.00 5.33 C ATOM 1104 C HIS A 68 5.500 -5.352 -10.858 1.00 70.33 C ATOM 1105 O HIS A 68 5.230 -5.423 -12.060 1.00 4.35 O ATOM 1106 CB HIS A 68 4.440 -7.263 -9.502 1.00 64.22 C ATOM 1107 CG HIS A 68 4.416 -8.779 -9.490 1.00 61.34 C ATOM 1108 ND1 HIS A 68 5.131 -9.553 -8.595 1.00 64.32 N ATOM 1109 CD2 HIS A 68 3.773 -9.659 -10.300 1.00 33.31 C ATOM 1110 CE1 HIS A 68 4.932 -10.831 -8.861 1.00 34.20 C ATOM 1111 NE2 HIS A 68 4.113 -10.921 -9.887 1.00 22.24 N ATOM 0 H HIS A 68 6.308 -6.298 -8.041 1.00 73.42 H new ATOM 0 HA HIS A 68 6.207 -7.373 -10.736 1.00 5.33 H new ATOM 0 HB2 HIS A 68 4.279 -6.901 -8.487 1.00 64.22 H new ATOM 0 HB3 HIS A 68 3.607 -6.903 -10.105 1.00 64.22 H new ATOM 0 HD1 HIS A 68 5.721 -9.193 -7.845 1.00 64.32 H new ATOM 0 HD2 HIS A 68 3.115 -9.410 -11.119 1.00 33.31 H new ATOM 0 HE1 HIS A 68 5.368 -11.662 -8.327 1.00 34.20 H new ATOM 1120 N VAL A 69 5.589 -4.179 -10.189 1.00 23.42 N ATOM 1121 CA VAL A 69 5.456 -2.859 -10.871 1.00 74.53 C ATOM 1122 C VAL A 69 6.780 -2.469 -11.567 1.00 4.05 C ATOM 1123 O VAL A 69 6.815 -1.537 -12.381 1.00 2.11 O ATOM 1124 CB VAL A 69 4.981 -1.696 -9.910 1.00 71.13 C ATOM 1125 CG1 VAL A 69 3.694 -2.081 -9.140 1.00 21.21 C ATOM 1126 CG2 VAL A 69 6.105 -1.228 -8.957 1.00 1.30 C ATOM 0 H VAL A 69 5.751 -4.114 -9.184 1.00 23.42 H new ATOM 0 HA VAL A 69 4.672 -2.984 -11.618 1.00 74.53 H new ATOM 0 HB VAL A 69 4.736 -0.843 -10.543 1.00 71.13 H new ATOM 0 HG11 VAL A 69 3.399 -1.257 -8.490 1.00 21.21 H new ATOM 0 HG12 VAL A 69 2.893 -2.288 -9.850 1.00 21.21 H new ATOM 0 HG13 VAL A 69 3.883 -2.969 -8.537 1.00 21.21 H new ATOM 0 HG21 VAL A 69 5.730 -0.429 -8.317 1.00 1.30 H new ATOM 0 HG22 VAL A 69 6.430 -2.065 -8.339 1.00 1.30 H new ATOM 0 HG23 VAL A 69 6.948 -0.860 -9.542 1.00 1.30 H new ATOM 1136 N GLN A 70 7.866 -3.189 -11.214 1.00 55.40 N ATOM 1137 CA GLN A 70 9.173 -3.073 -11.881 1.00 24.12 C ATOM 1138 C GLN A 70 9.046 -3.548 -13.344 1.00 31.30 C ATOM 1139 O GLN A 70 8.300 -4.497 -13.627 1.00 44.21 O ATOM 1140 CB GLN A 70 10.236 -3.912 -11.117 1.00 22.45 C ATOM 1141 CG GLN A 70 11.670 -3.842 -11.691 1.00 33.34 C ATOM 1142 CD GLN A 70 12.678 -4.805 -11.043 1.00 35.31 C ATOM 1143 OE1 GLN A 70 13.602 -5.273 -11.706 1.00 72.24 O ATOM 1144 NE2 GLN A 70 12.536 -5.093 -9.749 1.00 74.31 N ATOM 0 H GLN A 70 7.857 -3.869 -10.454 1.00 55.40 H new ATOM 0 HA GLN A 70 9.495 -2.032 -11.877 1.00 24.12 H new ATOM 0 HB2 GLN A 70 10.261 -3.579 -10.080 1.00 22.45 H new ATOM 0 HB3 GLN A 70 9.916 -4.954 -11.109 1.00 22.45 H new ATOM 0 HG2 GLN A 70 11.628 -4.050 -12.760 1.00 33.34 H new ATOM 0 HG3 GLN A 70 12.040 -2.823 -11.579 1.00 33.34 H new ATOM 0 HE21 GLN A 70 11.762 -4.693 -9.219 1.00 74.31 H new ATOM 0 HE22 GLN A 70 13.202 -5.713 -9.289 1.00 74.31 H new