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 24 ASN : amide:sc= 0.854 K(o=1.9,f=-2.1) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 146:sc= 1 (180deg=0) USER MOD Single : A 14 SER OG : rot 180: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 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 95:sc= 0.245 USER MOD Single : A 36 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 38 CYS SG : rot 180:sc= -1.81 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0695 USER MOD Single : A 47 THR OG1 : rot -77:sc= 0.58 USER MOD Single : A 49 MET CE :methyl 176:sc= 0 (180deg=-0.00621) USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0138) USER MOD Single : A 51 LYS NZ :NH3+ -173:sc= 0.507 (180deg=0.411) USER MOD Single : A 56 ASN : amide:sc= -1.45! K(o=-1.5!,f=-0.011) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 GLN : amide:sc= -0.03 X(o=-0.03,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -3.367 8.056 7.849 1.00 74.14 N ATOM 209 CA CYS A 13 -3.398 6.592 7.878 1.00 71.45 C ATOM 210 C CYS A 13 -4.722 6.126 8.503 1.00 25.15 C ATOM 211 O CYS A 13 -4.910 6.204 9.719 1.00 73.34 O ATOM 212 CB CYS A 13 -2.167 6.091 8.677 1.00 55.41 C ATOM 213 SG CYS A 13 -1.996 4.284 8.805 1.00 23.31 S ATOM 0 HA CYS A 13 -3.346 6.176 6.872 1.00 71.45 H new ATOM 0 HB2 CYS A 13 -1.266 6.491 8.211 1.00 55.41 H new ATOM 0 HB3 CYS A 13 -2.216 6.506 9.684 1.00 55.41 H new ATOM 218 N SER A 14 -5.653 5.678 7.642 1.00 33.14 N ATOM 219 CA SER A 14 -6.989 5.203 8.041 1.00 71.44 C ATOM 220 C SER A 14 -7.121 3.708 7.733 1.00 33.30 C ATOM 221 O SER A 14 -6.926 3.291 6.577 1.00 52.34 O ATOM 222 CB SER A 14 -8.083 6.014 7.300 1.00 50.34 C ATOM 223 OG SER A 14 -8.052 7.378 7.683 1.00 24.52 O ATOM 0 H SER A 14 -5.496 5.635 6.635 1.00 33.14 H new ATOM 0 HA SER A 14 -7.119 5.350 9.113 1.00 71.44 H new ATOM 0 HB2 SER A 14 -7.935 5.932 6.223 1.00 50.34 H new ATOM 0 HB3 SER A 14 -9.064 5.593 7.520 1.00 50.34 H new ATOM 0 HG SER A 14 -8.750 7.869 7.201 1.00 24.52 H new ATOM 229 N GLY A 15 -7.450 2.913 8.771 1.00 50.15 N ATOM 230 CA GLY A 15 -7.577 1.468 8.645 1.00 40.21 C ATOM 231 C GLY A 15 -6.234 0.806 8.363 1.00 30.45 C ATOM 232 O GLY A 15 -5.868 0.609 7.197 1.00 23.10 O ATOM 0 H GLY A 15 -7.632 3.264 9.711 1.00 50.15 H new ATOM 0 HA2 GLY A 15 -7.999 1.058 9.563 1.00 40.21 H new ATOM 0 HA3 GLY A 15 -8.274 1.233 7.841 1.00 40.21 H new ATOM 236 N VAL A 16 -5.524 0.424 9.432 1.00 64.33 N ATOM 237 CA VAL A 16 -4.153 -0.103 9.339 1.00 24.33 C ATOM 238 C VAL A 16 -4.203 -1.627 9.441 1.00 62.31 C ATOM 239 O VAL A 16 -4.794 -2.175 10.382 1.00 63.33 O ATOM 240 CB VAL A 16 -3.221 0.440 10.492 1.00 53.24 C ATOM 241 CG1 VAL A 16 -1.739 0.018 10.268 1.00 31.10 C ATOM 242 CG2 VAL A 16 -3.352 1.974 10.663 1.00 1.15 C ATOM 0 H VAL A 16 -5.882 0.471 10.386 1.00 64.33 H new ATOM 0 HA VAL A 16 -3.738 0.224 8.386 1.00 24.33 H new ATOM 0 HB VAL A 16 -3.558 -0.017 11.422 1.00 53.24 H new ATOM 0 HG11 VAL A 16 -1.123 0.407 11.079 1.00 31.10 H new ATOM 0 HG12 VAL A 16 -1.669 -1.070 10.250 1.00 31.10 H new ATOM 0 HG13 VAL A 16 -1.386 0.420 9.319 1.00 31.10 H new ATOM 0 HG21 VAL A 16 -2.695 2.308 11.466 1.00 1.15 H new ATOM 0 HG22 VAL A 16 -3.070 2.469 9.734 1.00 1.15 H new ATOM 0 HG23 VAL A 16 -4.383 2.226 10.910 1.00 1.15 H new ATOM 252 N ILE A 17 -3.565 -2.307 8.478 1.00 42.31 N ATOM 253 CA ILE A 17 -3.538 -3.774 8.416 1.00 52.13 C ATOM 254 C ILE A 17 -2.085 -4.271 8.371 1.00 62.13 C ATOM 255 O ILE A 17 -1.195 -3.587 7.853 1.00 4.33 O ATOM 256 CB ILE A 17 -4.420 -4.349 7.209 1.00 61.41 C ATOM 257 CG1 ILE A 17 -3.972 -3.838 5.778 1.00 31.14 C ATOM 258 CG2 ILE A 17 -5.926 -4.051 7.443 1.00 25.34 C ATOM 259 CD1 ILE A 17 -2.790 -4.574 5.154 1.00 12.44 C ATOM 0 H ILE A 17 -3.053 -1.855 7.720 1.00 42.31 H new ATOM 0 HA ILE A 17 -4.000 -4.162 9.324 1.00 52.13 H new ATOM 0 HB ILE A 17 -4.252 -5.426 7.208 1.00 61.41 H new ATOM 0 HG12 ILE A 17 -4.823 -3.916 5.102 1.00 31.14 H new ATOM 0 HG13 ILE A 17 -3.720 -2.780 5.853 1.00 31.14 H new ATOM 0 HG21 ILE A 17 -6.509 -4.449 6.613 1.00 25.34 H new ATOM 0 HG22 ILE A 17 -6.250 -4.521 8.372 1.00 25.34 H new ATOM 0 HG23 ILE A 17 -6.078 -2.974 7.509 1.00 25.34 H new ATOM 0 HD11 ILE A 17 -2.568 -4.144 4.177 1.00 12.44 H new ATOM 0 HD12 ILE A 17 -1.918 -4.476 5.800 1.00 12.44 H new ATOM 0 HD13 ILE A 17 -3.039 -5.629 5.038 1.00 12.44 H new ATOM 271 N SER A 18 -1.863 -5.443 8.965 1.00 62.43 N ATOM 272 CA SER A 18 -0.617 -6.217 8.842 1.00 12.53 C ATOM 273 C SER A 18 -0.929 -7.576 8.177 1.00 22.40 C ATOM 274 O SER A 18 -0.169 -8.539 8.301 1.00 72.50 O ATOM 275 CB SER A 18 0.012 -6.391 10.242 1.00 61.45 C ATOM 276 OG SER A 18 0.195 -5.135 10.870 1.00 14.44 O ATOM 0 H SER A 18 -2.557 -5.896 9.560 1.00 62.43 H new ATOM 0 HA SER A 18 0.103 -5.693 8.214 1.00 12.53 H new ATOM 0 HB2 SER A 18 -0.630 -7.021 10.858 1.00 61.45 H new ATOM 0 HB3 SER A 18 0.971 -6.902 10.154 1.00 61.45 H new ATOM 0 HG SER A 18 0.593 -5.267 11.756 1.00 14.44 H new ATOM 282 N THR A 19 -2.050 -7.610 7.441 1.00 64.10 N ATOM 283 CA THR A 19 -2.568 -8.804 6.758 1.00 23.05 C ATOM 284 C THR A 19 -2.064 -8.839 5.305 1.00 42.01 C ATOM 285 O THR A 19 -1.869 -7.782 4.686 1.00 40.03 O ATOM 286 CB THR A 19 -4.141 -8.779 6.789 1.00 32.44 C ATOM 287 OG1 THR A 19 -4.585 -8.772 8.153 1.00 60.13 O ATOM 288 CG2 THR A 19 -4.808 -9.960 6.049 1.00 74.30 C ATOM 0 H THR A 19 -2.636 -6.787 7.301 1.00 64.10 H new ATOM 0 HA THR A 19 -2.213 -9.699 7.269 1.00 23.05 H new ATOM 0 HB THR A 19 -4.443 -7.874 6.261 1.00 32.44 H new ATOM 0 HG1 THR A 19 -5.565 -8.755 8.178 1.00 60.13 H new ATOM 0 HG21 THR A 19 -5.892 -9.867 6.118 1.00 74.30 H new ATOM 0 HG22 THR A 19 -4.509 -9.948 5.001 1.00 74.30 H new ATOM 0 HG23 THR A 19 -4.494 -10.899 6.505 1.00 74.30 H new ATOM 296 N VAL A 20 -1.831 -10.054 4.783 1.00 24.40 N ATOM 297 CA VAL A 20 -1.572 -10.256 3.354 1.00 30.03 C ATOM 298 C VAL A 20 -2.868 -9.935 2.574 1.00 45.30 C ATOM 299 O VAL A 20 -3.886 -10.617 2.735 1.00 3.43 O ATOM 300 CB VAL A 20 -1.082 -11.728 3.042 1.00 40.45 C ATOM 301 CG1 VAL A 20 -1.118 -12.047 1.521 1.00 43.43 C ATOM 302 CG2 VAL A 20 0.336 -11.984 3.624 1.00 10.43 C ATOM 0 H VAL A 20 -1.817 -10.912 5.334 1.00 24.40 H new ATOM 0 HA VAL A 20 -0.768 -9.589 3.043 1.00 30.03 H new ATOM 0 HB VAL A 20 -1.782 -12.404 3.533 1.00 40.45 H new ATOM 0 HG11 VAL A 20 -0.773 -13.068 1.355 1.00 43.43 H new ATOM 0 HG12 VAL A 20 -2.138 -11.944 1.152 1.00 43.43 H new ATOM 0 HG13 VAL A 20 -0.468 -11.353 0.988 1.00 43.43 H new ATOM 0 HG21 VAL A 20 0.645 -13.003 3.394 1.00 10.43 H new ATOM 0 HG22 VAL A 20 1.043 -11.282 3.182 1.00 10.43 H new ATOM 0 HG23 VAL A 20 0.316 -11.847 4.705 1.00 10.43 H new ATOM 312 N VAL A 21 -2.827 -8.852 1.790 1.00 54.32 N ATOM 313 CA VAL A 21 -3.956 -8.406 0.952 1.00 34.03 C ATOM 314 C VAL A 21 -3.851 -9.050 -0.435 1.00 60.24 C ATOM 315 O VAL A 21 -2.737 -9.242 -0.950 1.00 24.25 O ATOM 316 CB VAL A 21 -3.971 -6.841 0.823 1.00 74.25 C ATOM 317 CG1 VAL A 21 -5.130 -6.333 -0.069 1.00 21.31 C ATOM 318 CG2 VAL A 21 -4.022 -6.185 2.219 1.00 20.45 C ATOM 0 H VAL A 21 -2.005 -8.253 1.716 1.00 54.32 H new ATOM 0 HA VAL A 21 -4.888 -8.716 1.425 1.00 34.03 H new ATOM 0 HB VAL A 21 -3.044 -6.549 0.330 1.00 74.25 H new ATOM 0 HG11 VAL A 21 -5.096 -5.245 -0.126 1.00 21.31 H new ATOM 0 HG12 VAL A 21 -5.029 -6.752 -1.070 1.00 21.31 H new ATOM 0 HG13 VAL A 21 -6.083 -6.644 0.360 1.00 21.31 H new ATOM 0 HG21 VAL A 21 -4.032 -5.100 2.111 1.00 20.45 H new ATOM 0 HG22 VAL A 21 -4.924 -6.506 2.739 1.00 20.45 H new ATOM 0 HG23 VAL A 21 -3.146 -6.485 2.794 1.00 20.45 H new ATOM 328 N GLY A 22 -5.016 -9.403 -1.012 1.00 24.41 N ATOM 329 CA GLY A 22 -5.090 -9.940 -2.363 1.00 51.23 C ATOM 330 C GLY A 22 -4.570 -8.948 -3.403 1.00 72.12 C ATOM 331 O GLY A 22 -5.127 -7.852 -3.559 1.00 64.45 O ATOM 0 H GLY A 22 -5.921 -9.320 -0.549 1.00 24.41 H new ATOM 0 HA2 GLY A 22 -4.510 -10.861 -2.419 1.00 51.23 H new ATOM 0 HA3 GLY A 22 -6.123 -10.199 -2.594 1.00 51.23 H new ATOM 335 N LEU A 23 -3.494 -9.349 -4.111 1.00 72.44 N ATOM 336 CA LEU A 23 -2.817 -8.538 -5.156 1.00 1.13 C ATOM 337 C LEU A 23 -3.825 -8.070 -6.235 1.00 32.32 C ATOM 338 O LEU A 23 -3.677 -6.980 -6.802 1.00 71.52 O ATOM 339 CB LEU A 23 -1.654 -9.395 -5.756 1.00 41.41 C ATOM 340 CG LEU A 23 -0.605 -8.683 -6.706 1.00 40.33 C ATOM 341 CD1 LEU A 23 0.750 -9.437 -6.715 1.00 14.24 C ATOM 342 CD2 LEU A 23 -1.126 -8.528 -8.162 1.00 32.55 C ATOM 0 H LEU A 23 -3.060 -10.262 -3.973 1.00 72.44 H new ATOM 0 HA LEU A 23 -2.400 -7.629 -4.723 1.00 1.13 H new ATOM 0 HB2 LEU A 23 -1.103 -9.835 -4.925 1.00 41.41 H new ATOM 0 HB3 LEU A 23 -2.102 -10.218 -6.313 1.00 41.41 H new ATOM 0 HG LEU A 23 -0.457 -7.684 -6.296 1.00 40.33 H new ATOM 0 HD11 LEU A 23 1.448 -8.923 -7.376 1.00 14.24 H new ATOM 0 HD12 LEU A 23 1.159 -9.462 -5.705 1.00 14.24 H new ATOM 0 HD13 LEU A 23 0.597 -10.456 -7.070 1.00 14.24 H new ATOM 0 HD21 LEU A 23 -0.367 -8.034 -8.769 1.00 32.55 H new ATOM 0 HD22 LEU A 23 -1.340 -9.512 -8.579 1.00 32.55 H new ATOM 0 HD23 LEU A 23 -2.036 -7.929 -8.161 1.00 32.55 H new ATOM 354 N ASN A 24 -4.868 -8.896 -6.469 1.00 61.44 N ATOM 355 CA ASN A 24 -5.889 -8.638 -7.490 1.00 23.23 C ATOM 356 C ASN A 24 -6.692 -7.355 -7.191 1.00 63.04 C ATOM 357 O ASN A 24 -7.017 -6.613 -8.121 1.00 32.35 O ATOM 358 CB ASN A 24 -6.841 -9.858 -7.609 1.00 2.22 C ATOM 359 CG ASN A 24 -7.830 -9.746 -8.781 1.00 45.21 C ATOM 360 OD1 ASN A 24 -8.935 -9.225 -8.638 1.00 71.15 O ATOM 361 ND2 ASN A 24 -7.435 -10.230 -9.948 1.00 61.10 N ATOM 0 H ASN A 24 -5.020 -9.761 -5.950 1.00 61.44 H new ATOM 0 HA ASN A 24 -5.377 -8.486 -8.440 1.00 23.23 H new ATOM 0 HB2 ASN A 24 -6.246 -10.764 -7.730 1.00 2.22 H new ATOM 0 HB3 ASN A 24 -7.400 -9.966 -6.680 1.00 2.22 H new ATOM 0 HD21 ASN A 24 -8.053 -10.176 -10.758 1.00 61.10 H new ATOM 0 HD22 ASN A 24 -6.513 -10.657 -10.037 1.00 61.10 H new ATOM 368 N ILE A 25 -6.962 -7.059 -5.885 1.00 24.34 N ATOM 369 CA ILE A 25 -7.813 -5.897 -5.505 1.00 24.12 C ATOM 370 C ILE A 25 -6.998 -4.598 -5.399 1.00 31.03 C ATOM 371 O ILE A 25 -7.576 -3.533 -5.218 1.00 71.23 O ATOM 372 CB ILE A 25 -8.656 -6.112 -4.176 1.00 52.33 C ATOM 373 CG1 ILE A 25 -7.766 -6.101 -2.890 1.00 51.33 C ATOM 374 CG2 ILE A 25 -9.485 -7.412 -4.265 1.00 73.11 C ATOM 375 CD1 ILE A 25 -8.552 -6.041 -1.581 1.00 13.53 C ATOM 0 H ILE A 25 -6.609 -7.599 -5.095 1.00 24.34 H new ATOM 0 HA ILE A 25 -8.530 -5.809 -6.322 1.00 24.12 H new ATOM 0 HB ILE A 25 -9.337 -5.266 -4.089 1.00 52.33 H new ATOM 0 HG12 ILE A 25 -7.144 -6.996 -2.886 1.00 51.33 H new ATOM 0 HG13 ILE A 25 -7.093 -5.245 -2.936 1.00 51.33 H new ATOM 0 HG21 ILE A 25 -10.056 -7.543 -3.346 1.00 73.11 H new ATOM 0 HG22 ILE A 25 -10.169 -7.350 -5.111 1.00 73.11 H new ATOM 0 HG23 ILE A 25 -8.816 -8.262 -4.401 1.00 73.11 H new ATOM 0 HD11 ILE A 25 -7.859 -6.037 -0.740 1.00 13.53 H new ATOM 0 HD12 ILE A 25 -9.154 -5.132 -1.559 1.00 13.53 H new ATOM 0 HD13 ILE A 25 -9.205 -6.911 -1.509 1.00 13.53 H new ATOM 387 N ILE A 26 -5.661 -4.694 -5.520 1.00 70.42 N ATOM 388 CA ILE A 26 -4.772 -3.518 -5.508 1.00 32.55 C ATOM 389 C ILE A 26 -4.939 -2.768 -6.848 1.00 44.21 C ATOM 390 O ILE A 26 -4.910 -3.397 -7.913 1.00 21.54 O ATOM 391 CB ILE A 26 -3.262 -3.929 -5.300 1.00 51.33 C ATOM 392 CG1 ILE A 26 -3.071 -4.818 -4.015 1.00 31.14 C ATOM 393 CG2 ILE A 26 -2.335 -2.684 -5.263 1.00 13.23 C ATOM 394 CD1 ILE A 26 -3.497 -4.186 -2.701 1.00 32.43 C ATOM 0 H ILE A 26 -5.170 -5.581 -5.628 1.00 70.42 H new ATOM 0 HA ILE A 26 -5.048 -2.875 -4.672 1.00 32.55 H new ATOM 0 HB ILE A 26 -2.973 -4.533 -6.160 1.00 51.33 H new ATOM 0 HG12 ILE A 26 -3.632 -5.743 -4.150 1.00 31.14 H new ATOM 0 HG13 ILE A 26 -2.019 -5.092 -3.940 1.00 31.14 H new ATOM 0 HG21 ILE A 26 -1.303 -3.003 -5.118 1.00 13.23 H new ATOM 0 HG22 ILE A 26 -2.418 -2.140 -6.204 1.00 13.23 H new ATOM 0 HG23 ILE A 26 -2.632 -2.033 -4.440 1.00 13.23 H new ATOM 0 HD11 ILE A 26 -3.320 -4.888 -1.886 1.00 32.43 H new ATOM 0 HD12 ILE A 26 -2.919 -3.278 -2.530 1.00 32.43 H new ATOM 0 HD13 ILE A 26 -4.558 -3.938 -2.743 1.00 32.43 H new ATOM 406 N ASP A 27 -5.165 -1.441 -6.793 1.00 4.10 N ATOM 407 CA ASP A 27 -5.396 -0.621 -8.001 1.00 63.45 C ATOM 408 C ASP A 27 -4.294 0.435 -8.170 1.00 12.41 C ATOM 409 O ASP A 27 -3.577 0.437 -9.178 1.00 54.25 O ATOM 410 CB ASP A 27 -6.788 0.059 -7.926 1.00 32.20 C ATOM 411 CG ASP A 27 -7.133 0.863 -9.191 1.00 45.30 C ATOM 412 OD1 ASP A 27 -6.975 2.104 -9.195 1.00 0.33 O ATOM 413 OD2 ASP A 27 -7.549 0.249 -10.196 1.00 43.01 O ATOM 0 H ASP A 27 -5.193 -0.911 -5.922 1.00 4.10 H new ATOM 0 HA ASP A 27 -5.369 -1.278 -8.870 1.00 63.45 H new ATOM 0 HB2 ASP A 27 -7.551 -0.703 -7.768 1.00 32.20 H new ATOM 0 HB3 ASP A 27 -6.816 0.722 -7.062 1.00 32.20 H new ATOM 418 N ARG A 28 -4.134 1.306 -7.162 1.00 22.41 N ATOM 419 CA ARG A 28 -3.219 2.465 -7.241 1.00 61.41 C ATOM 420 C ARG A 28 -2.581 2.723 -5.866 1.00 2.51 C ATOM 421 O ARG A 28 -3.285 2.850 -4.867 1.00 60.12 O ATOM 422 CB ARG A 28 -4.001 3.716 -7.763 1.00 11.44 C ATOM 423 CG ARG A 28 -3.208 5.048 -7.787 1.00 1.41 C ATOM 424 CD ARG A 28 -1.959 4.994 -8.683 1.00 61.41 C ATOM 425 NE ARG A 28 -1.320 6.319 -8.800 1.00 25.43 N ATOM 426 CZ ARG A 28 -0.006 6.572 -8.684 1.00 55.41 C ATOM 427 NH1 ARG A 28 0.866 5.593 -8.436 1.00 62.43 N ATOM 428 NH2 ARG A 28 0.424 7.815 -8.828 1.00 13.24 N ATOM 0 H ARG A 28 -4.629 1.232 -6.273 1.00 22.41 H new ATOM 0 HA ARG A 28 -2.413 2.255 -7.944 1.00 61.41 H new ATOM 0 HB2 ARG A 28 -4.351 3.506 -8.774 1.00 11.44 H new ATOM 0 HB3 ARG A 28 -4.886 3.853 -7.141 1.00 11.44 H new ATOM 0 HG2 ARG A 28 -3.863 5.847 -8.135 1.00 1.41 H new ATOM 0 HG3 ARG A 28 -2.907 5.303 -6.771 1.00 1.41 H new ATOM 0 HD2 ARG A 28 -1.246 4.280 -8.272 1.00 61.41 H new ATOM 0 HD3 ARG A 28 -2.236 4.634 -9.674 1.00 61.41 H new ATOM 0 HE ARG A 28 -1.931 7.114 -8.986 1.00 25.43 H new ATOM 0 HH11 ARG A 28 0.538 4.633 -8.331 1.00 62.43 H new ATOM 0 HH12 ARG A 28 1.860 5.805 -8.351 1.00 62.43 H new ATOM 0 HH21 ARG A 28 -0.239 8.565 -9.024 1.00 13.24 H new ATOM 0 HH22 ARG A 28 1.419 8.024 -8.743 1.00 13.24 H new ATOM 442 N ILE A 29 -1.234 2.805 -5.834 1.00 33.25 N ATOM 443 CA ILE A 29 -0.440 2.970 -4.604 1.00 31.02 C ATOM 444 C ILE A 29 0.195 4.377 -4.579 1.00 51.03 C ATOM 445 O ILE A 29 0.643 4.885 -5.613 1.00 30.43 O ATOM 446 CB ILE A 29 0.665 1.848 -4.510 1.00 32.10 C ATOM 447 CG1 ILE A 29 -0.005 0.433 -4.556 1.00 11.43 C ATOM 448 CG2 ILE A 29 1.559 2.015 -3.249 1.00 5.34 C ATOM 449 CD1 ILE A 29 0.960 -0.746 -4.557 1.00 43.41 C ATOM 0 H ILE A 29 -0.661 2.757 -6.677 1.00 33.25 H new ATOM 0 HA ILE A 29 -1.094 2.869 -3.738 1.00 31.02 H new ATOM 0 HB ILE A 29 1.325 1.949 -5.372 1.00 32.10 H new ATOM 0 HG12 ILE A 29 -0.670 0.336 -3.698 1.00 11.43 H new ATOM 0 HG13 ILE A 29 -0.627 0.373 -5.449 1.00 11.43 H new ATOM 0 HG21 ILE A 29 2.306 1.221 -3.225 1.00 5.34 H new ATOM 0 HG22 ILE A 29 2.059 2.983 -3.283 1.00 5.34 H new ATOM 0 HG23 ILE A 29 0.940 1.958 -2.354 1.00 5.34 H new ATOM 0 HD11 ILE A 29 0.396 -1.678 -4.590 1.00 43.41 H new ATOM 0 HD12 ILE A 29 1.610 -0.684 -5.430 1.00 43.41 H new ATOM 0 HD13 ILE A 29 1.566 -0.721 -3.651 1.00 43.41 H new ATOM 461 N GLN A 30 0.215 4.987 -3.386 1.00 73.25 N ATOM 462 CA GLN A 30 0.739 6.338 -3.139 1.00 20.13 C ATOM 463 C GLN A 30 1.560 6.302 -1.832 1.00 64.32 C ATOM 464 O GLN A 30 1.056 5.852 -0.805 1.00 2.22 O ATOM 465 CB GLN A 30 -0.453 7.329 -3.041 1.00 3.02 C ATOM 466 CG GLN A 30 -0.061 8.800 -2.853 1.00 14.24 C ATOM 467 CD GLN A 30 -1.261 9.750 -2.814 1.00 21.21 C ATOM 468 OE1 GLN A 30 -1.823 10.033 -1.756 1.00 70.13 O ATOM 469 NE2 GLN A 30 -1.670 10.240 -3.971 1.00 34.13 N ATOM 0 H GLN A 30 -0.143 4.541 -2.541 1.00 73.25 H new ATOM 0 HA GLN A 30 1.387 6.671 -3.950 1.00 20.13 H new ATOM 0 HB2 GLN A 30 -1.054 7.242 -3.946 1.00 3.02 H new ATOM 0 HB3 GLN A 30 -1.088 7.029 -2.207 1.00 3.02 H new ATOM 0 HG2 GLN A 30 0.504 8.902 -1.926 1.00 14.24 H new ATOM 0 HG3 GLN A 30 0.602 9.098 -3.665 1.00 14.24 H new ATOM 0 HE21 GLN A 30 -1.185 9.988 -4.832 1.00 34.13 H new ATOM 0 HE22 GLN A 30 -2.471 10.871 -4.003 1.00 34.13 H new ATOM 478 N VAL A 31 2.819 6.778 -1.875 1.00 13.22 N ATOM 479 CA VAL A 31 3.783 6.593 -0.759 1.00 54.14 C ATOM 480 C VAL A 31 4.439 7.934 -0.357 1.00 32.53 C ATOM 481 O VAL A 31 4.742 8.771 -1.217 1.00 32.41 O ATOM 482 CB VAL A 31 4.887 5.506 -1.108 1.00 55.33 C ATOM 483 CG1 VAL A 31 5.786 5.923 -2.305 1.00 44.05 C ATOM 484 CG2 VAL A 31 5.741 5.144 0.137 1.00 4.32 C ATOM 0 H VAL A 31 3.198 7.295 -2.669 1.00 13.22 H new ATOM 0 HA VAL A 31 3.217 6.223 0.096 1.00 54.14 H new ATOM 0 HB VAL A 31 4.348 4.611 -1.420 1.00 55.33 H new ATOM 0 HG11 VAL A 31 6.521 5.142 -2.497 1.00 44.05 H new ATOM 0 HG12 VAL A 31 5.168 6.066 -3.192 1.00 44.05 H new ATOM 0 HG13 VAL A 31 6.300 6.854 -2.067 1.00 44.05 H new ATOM 0 HG21 VAL A 31 6.486 4.398 -0.138 1.00 4.32 H new ATOM 0 HG22 VAL A 31 6.242 6.038 0.507 1.00 4.32 H new ATOM 0 HG23 VAL A 31 5.095 4.741 0.917 1.00 4.32 H new ATOM 494 N THR A 32 4.602 8.143 0.968 1.00 60.23 N ATOM 495 CA THR A 32 5.379 9.257 1.538 1.00 10.45 C ATOM 496 C THR A 32 6.661 8.693 2.204 1.00 71.10 C ATOM 497 O THR A 32 6.562 7.865 3.128 1.00 2.51 O ATOM 498 CB THR A 32 4.557 10.046 2.608 1.00 35.41 C ATOM 499 OG1 THR A 32 3.295 10.434 2.059 1.00 52.54 O ATOM 500 CG2 THR A 32 5.299 11.297 3.128 1.00 51.20 C ATOM 0 H THR A 32 4.192 7.534 1.676 1.00 60.23 H new ATOM 0 HA THR A 32 5.631 9.942 0.729 1.00 10.45 H new ATOM 0 HB THR A 32 4.414 9.377 3.457 1.00 35.41 H new ATOM 0 HG1 THR A 32 2.617 9.767 2.294 1.00 52.54 H new ATOM 0 HG21 THR A 32 4.681 11.805 3.868 1.00 51.20 H new ATOM 0 HG22 THR A 32 6.241 10.997 3.587 1.00 51.20 H new ATOM 0 HG23 THR A 32 5.499 11.973 2.297 1.00 51.20 H new ATOM 508 N PRO A 33 7.878 9.087 1.721 1.00 22.32 N ATOM 509 CA PRO A 33 9.143 8.773 2.427 1.00 11.30 C ATOM 510 C PRO A 33 9.319 9.669 3.693 1.00 33.35 C ATOM 511 O PRO A 33 8.852 10.818 3.696 1.00 55.22 O ATOM 512 CB PRO A 33 10.220 9.053 1.347 1.00 41.24 C ATOM 513 CG PRO A 33 9.614 10.118 0.468 1.00 44.01 C ATOM 514 CD PRO A 33 8.122 9.830 0.444 1.00 13.12 C ATOM 0 HA PRO A 33 9.192 7.753 2.809 1.00 11.30 H new ATOM 0 HB2 PRO A 33 11.152 9.394 1.797 1.00 41.24 H new ATOM 0 HB3 PRO A 33 10.452 8.154 0.777 1.00 41.24 H new ATOM 0 HG2 PRO A 33 9.814 11.114 0.864 1.00 44.01 H new ATOM 0 HG3 PRO A 33 10.036 10.084 -0.536 1.00 44.01 H new ATOM 0 HD2 PRO A 33 7.538 10.749 0.399 1.00 13.12 H new ATOM 0 HD3 PRO A 33 7.844 9.233 -0.425 1.00 13.12 H new ATOM 522 N PRO A 34 9.968 9.149 4.800 1.00 34.44 N ATOM 523 CA PRO A 34 10.168 9.931 6.057 1.00 30.43 C ATOM 524 C PRO A 34 10.942 11.249 5.820 1.00 63.31 C ATOM 525 O PRO A 34 11.854 11.301 4.990 1.00 23.14 O ATOM 526 CB PRO A 34 10.966 8.967 6.976 1.00 11.43 C ATOM 527 CG PRO A 34 10.715 7.597 6.421 1.00 21.11 C ATOM 528 CD PRO A 34 10.521 7.770 4.925 1.00 0.42 C ATOM 0 HA PRO A 34 9.219 10.246 6.491 1.00 30.43 H new ATOM 0 HB2 PRO A 34 12.029 9.206 6.969 1.00 11.43 H new ATOM 0 HB3 PRO A 34 10.630 9.041 8.010 1.00 11.43 H new ATOM 0 HG2 PRO A 34 11.554 6.934 6.630 1.00 21.11 H new ATOM 0 HG3 PRO A 34 9.833 7.148 6.878 1.00 21.11 H new ATOM 0 HD2 PRO A 34 11.461 7.665 4.384 1.00 0.42 H new ATOM 0 HD3 PRO A 34 9.836 7.025 4.521 1.00 0.42 H new ATOM 536 N GLY A 35 10.575 12.289 6.574 1.00 72.40 N ATOM 537 CA GLY A 35 11.146 13.630 6.416 1.00 63.10 C ATOM 538 C GLY A 35 10.215 14.578 5.658 1.00 12.24 C ATOM 539 O GLY A 35 10.206 15.786 5.933 1.00 54.14 O ATOM 0 H GLY A 35 9.873 12.225 7.312 1.00 72.40 H new ATOM 0 HA2 GLY A 35 11.362 14.047 7.399 1.00 63.10 H new ATOM 0 HA3 GLY A 35 12.095 13.557 5.885 1.00 63.10 H new ATOM 543 N ASN A 36 9.434 14.020 4.699 1.00 71.52 N ATOM 544 CA ASN A 36 8.515 14.799 3.830 1.00 71.15 C ATOM 545 C ASN A 36 7.202 15.108 4.576 1.00 72.53 C ATOM 546 O ASN A 36 6.198 14.413 4.406 1.00 23.23 O ATOM 547 CB ASN A 36 8.240 14.040 2.494 1.00 22.33 C ATOM 548 CG ASN A 36 9.443 13.975 1.554 1.00 72.33 C ATOM 549 OD1 ASN A 36 10.592 14.069 1.979 1.00 0.12 O ATOM 550 ND2 ASN A 36 9.197 13.778 0.272 1.00 21.33 N ATOM 0 H ASN A 36 9.423 13.018 4.506 1.00 71.52 H new ATOM 0 HA ASN A 36 8.994 15.746 3.581 1.00 71.15 H new ATOM 0 HB2 ASN A 36 7.918 13.025 2.725 1.00 22.33 H new ATOM 0 HB3 ASN A 36 7.414 14.526 1.976 1.00 22.33 H new ATOM 0 HD21 ASN A 36 9.970 13.701 -0.390 1.00 21.33 H new ATOM 0 HD22 ASN A 36 8.234 13.703 -0.057 1.00 21.33 H new ATOM 557 N GLY A 37 7.260 16.111 5.476 1.00 2.04 N ATOM 558 CA GLY A 37 6.087 16.578 6.239 1.00 62.32 C ATOM 559 C GLY A 37 5.601 15.603 7.318 1.00 0.33 C ATOM 560 O GLY A 37 4.635 15.904 8.032 1.00 31.01 O ATOM 0 H GLY A 37 8.118 16.618 5.693 1.00 2.04 H new ATOM 0 HA2 GLY A 37 6.332 17.530 6.711 1.00 62.32 H new ATOM 0 HA3 GLY A 37 5.269 16.768 5.544 1.00 62.32 H new ATOM 564 N CYS A 38 6.244 14.428 7.408 1.00 74.31 N ATOM 565 CA CYS A 38 5.915 13.383 8.384 1.00 51.34 C ATOM 566 C CYS A 38 7.216 12.742 8.894 1.00 20.24 C ATOM 567 O CYS A 38 8.114 12.478 8.087 1.00 62.32 O ATOM 568 CB CYS A 38 5.007 12.322 7.734 1.00 52.12 C ATOM 569 SG CYS A 38 4.453 11.032 8.896 1.00 74.44 S ATOM 0 H CYS A 38 7.019 14.176 6.794 1.00 74.31 H new ATOM 0 HA CYS A 38 5.379 13.821 9.226 1.00 51.34 H new ATOM 0 HB2 CYS A 38 4.134 12.815 7.307 1.00 52.12 H new ATOM 0 HB3 CYS A 38 5.543 11.852 6.910 1.00 52.12 H new ATOM 0 HG CYS A 38 3.693 10.182 8.271 1.00 74.44 H new ATOM 574 N PRO A 39 7.344 12.456 10.229 1.00 63.34 N ATOM 575 CA PRO A 39 8.577 11.866 10.813 1.00 15.24 C ATOM 576 C PRO A 39 8.668 10.325 10.671 1.00 73.21 C ATOM 577 O PRO A 39 9.481 9.692 11.352 1.00 4.00 O ATOM 578 CB PRO A 39 8.460 12.291 12.299 1.00 13.02 C ATOM 579 CG PRO A 39 6.981 12.265 12.578 1.00 32.54 C ATOM 580 CD PRO A 39 6.304 12.698 11.281 1.00 71.34 C ATOM 0 HA PRO A 39 9.479 12.210 10.307 1.00 15.24 H new ATOM 0 HB2 PRO A 39 9.000 11.606 12.952 1.00 13.02 H new ATOM 0 HB3 PRO A 39 8.878 13.284 12.463 1.00 13.02 H new ATOM 0 HG2 PRO A 39 6.657 11.267 12.874 1.00 32.54 H new ATOM 0 HG3 PRO A 39 6.726 12.939 13.396 1.00 32.54 H new ATOM 0 HD2 PRO A 39 5.401 12.119 11.090 1.00 71.34 H new ATOM 0 HD3 PRO A 39 6.009 13.747 11.316 1.00 71.34 H new ATOM 588 N LYS A 40 7.855 9.734 9.776 1.00 75.44 N ATOM 589 CA LYS A 40 7.809 8.268 9.563 1.00 65.34 C ATOM 590 C LYS A 40 7.376 7.944 8.121 1.00 5.35 C ATOM 591 O LYS A 40 7.019 8.848 7.347 1.00 15.04 O ATOM 592 CB LYS A 40 6.842 7.603 10.584 1.00 3.14 C ATOM 593 CG LYS A 40 5.375 8.068 10.465 1.00 15.41 C ATOM 594 CD LYS A 40 4.440 7.348 11.463 1.00 70.54 C ATOM 595 CE LYS A 40 2.991 7.839 11.375 1.00 71.43 C ATOM 596 NZ LYS A 40 2.102 7.135 12.334 1.00 44.42 N ATOM 0 H LYS A 40 7.211 10.254 9.180 1.00 75.44 H new ATOM 0 HA LYS A 40 8.810 7.865 9.719 1.00 65.34 H new ATOM 0 HB2 LYS A 40 6.880 6.522 10.452 1.00 3.14 H new ATOM 0 HB3 LYS A 40 7.197 7.813 11.593 1.00 3.14 H new ATOM 0 HG2 LYS A 40 5.324 9.143 10.636 1.00 15.41 H new ATOM 0 HG3 LYS A 40 5.022 7.889 9.449 1.00 15.41 H new ATOM 0 HD2 LYS A 40 4.468 6.275 11.272 1.00 70.54 H new ATOM 0 HD3 LYS A 40 4.810 7.501 12.477 1.00 70.54 H new ATOM 0 HE2 LYS A 40 2.959 8.911 11.572 1.00 71.43 H new ATOM 0 HE3 LYS A 40 2.620 7.690 10.361 1.00 71.43 H new ATOM 0 HZ1 LYS A 40 1.132 7.499 12.240 1.00 44.42 H new ATOM 0 HZ2 LYS A 40 2.111 6.115 12.131 1.00 44.42 H new ATOM 0 HZ3 LYS A 40 2.440 7.298 13.304 1.00 44.42 H new ATOM 610 N THR A 41 7.434 6.649 7.766 1.00 32.12 N ATOM 611 CA THR A 41 7.021 6.154 6.450 1.00 22.20 C ATOM 612 C THR A 41 5.486 5.987 6.403 1.00 73.34 C ATOM 613 O THR A 41 4.890 5.401 7.316 1.00 71.42 O ATOM 614 CB THR A 41 7.697 4.778 6.116 1.00 73.51 C ATOM 615 OG1 THR A 41 9.093 4.814 6.459 1.00 33.00 O ATOM 616 CG2 THR A 41 7.552 4.407 4.623 1.00 61.10 C ATOM 0 H THR A 41 7.771 5.916 8.390 1.00 32.12 H new ATOM 0 HA THR A 41 7.339 6.887 5.709 1.00 22.20 H new ATOM 0 HB THR A 41 7.185 4.018 6.707 1.00 73.51 H new ATOM 0 HG1 THR A 41 9.504 3.950 6.248 1.00 33.00 H new ATOM 0 HG21 THR A 41 8.035 3.447 4.438 1.00 61.10 H new ATOM 0 HG22 THR A 41 6.495 4.337 4.367 1.00 61.10 H new ATOM 0 HG23 THR A 41 8.024 5.175 4.010 1.00 61.10 H new ATOM 624 N GLU A 42 4.873 6.518 5.344 1.00 53.54 N ATOM 625 CA GLU A 42 3.440 6.350 5.046 1.00 53.23 C ATOM 626 C GLU A 42 3.320 5.557 3.742 1.00 32.54 C ATOM 627 O GLU A 42 3.934 5.934 2.743 1.00 31.31 O ATOM 628 CB GLU A 42 2.772 7.728 4.865 1.00 21.14 C ATOM 629 CG GLU A 42 1.266 7.677 4.522 1.00 62.13 C ATOM 630 CD GLU A 42 0.755 8.990 3.920 1.00 4.41 C ATOM 631 OE1 GLU A 42 0.475 9.925 4.672 1.00 74.10 O ATOM 632 OE2 GLU A 42 0.661 9.100 2.680 1.00 40.13 O ATOM 0 H GLU A 42 5.362 7.088 4.654 1.00 53.54 H new ATOM 0 HA GLU A 42 2.947 5.827 5.865 1.00 53.23 H new ATOM 0 HB2 GLU A 42 2.902 8.303 5.782 1.00 21.14 H new ATOM 0 HB3 GLU A 42 3.293 8.268 4.074 1.00 21.14 H new ATOM 0 HG2 GLU A 42 1.084 6.864 3.819 1.00 62.13 H new ATOM 0 HG3 GLU A 42 0.699 7.450 5.425 1.00 62.13 H new ATOM 639 N VAL A 43 2.561 4.447 3.749 1.00 51.40 N ATOM 640 CA VAL A 43 2.251 3.689 2.518 1.00 50.12 C ATOM 641 C VAL A 43 0.725 3.518 2.428 1.00 5.15 C ATOM 642 O VAL A 43 0.131 2.700 3.148 1.00 32.45 O ATOM 643 CB VAL A 43 2.963 2.284 2.468 1.00 52.02 C ATOM 644 CG1 VAL A 43 2.798 1.621 1.070 1.00 51.44 C ATOM 645 CG2 VAL A 43 4.458 2.395 2.855 1.00 64.40 C ATOM 0 H VAL A 43 2.149 4.052 4.594 1.00 51.40 H new ATOM 0 HA VAL A 43 2.631 4.252 1.665 1.00 50.12 H new ATOM 0 HB VAL A 43 2.477 1.643 3.204 1.00 52.02 H new ATOM 0 HG11 VAL A 43 3.299 0.653 1.065 1.00 51.44 H new ATOM 0 HG12 VAL A 43 1.738 1.482 0.856 1.00 51.44 H new ATOM 0 HG13 VAL A 43 3.241 2.263 0.308 1.00 51.44 H new ATOM 0 HG21 VAL A 43 4.920 1.409 2.810 1.00 64.40 H new ATOM 0 HG22 VAL A 43 4.965 3.065 2.160 1.00 64.40 H new ATOM 0 HG23 VAL A 43 4.543 2.790 3.867 1.00 64.40 H new ATOM 655 N VAL A 44 0.104 4.331 1.564 1.00 61.52 N ATOM 656 CA VAL A 44 -1.339 4.309 1.305 1.00 23.22 C ATOM 657 C VAL A 44 -1.606 3.512 0.023 1.00 54.03 C ATOM 658 O VAL A 44 -0.958 3.748 -1.001 1.00 4.21 O ATOM 659 CB VAL A 44 -1.899 5.773 1.148 1.00 4.23 C ATOM 660 CG1 VAL A 44 -3.401 5.785 0.778 1.00 73.32 C ATOM 661 CG2 VAL A 44 -1.646 6.604 2.428 1.00 53.51 C ATOM 0 H VAL A 44 0.600 5.034 1.016 1.00 61.52 H new ATOM 0 HA VAL A 44 -1.844 3.838 2.148 1.00 23.22 H new ATOM 0 HB VAL A 44 -1.357 6.234 0.323 1.00 4.23 H new ATOM 0 HG11 VAL A 44 -3.743 6.815 0.680 1.00 73.32 H new ATOM 0 HG12 VAL A 44 -3.547 5.263 -0.168 1.00 73.32 H new ATOM 0 HG13 VAL A 44 -3.972 5.285 1.560 1.00 73.32 H new ATOM 0 HG21 VAL A 44 -2.042 7.610 2.293 1.00 53.51 H new ATOM 0 HG22 VAL A 44 -2.143 6.129 3.274 1.00 53.51 H new ATOM 0 HG23 VAL A 44 -0.575 6.659 2.620 1.00 53.51 H new ATOM 671 N ILE A 45 -2.548 2.564 0.081 1.00 54.12 N ATOM 672 CA ILE A 45 -3.010 1.820 -1.098 1.00 35.35 C ATOM 673 C ILE A 45 -4.524 2.034 -1.272 1.00 53.10 C ATOM 674 O ILE A 45 -5.299 1.902 -0.319 1.00 42.21 O ATOM 675 CB ILE A 45 -2.692 0.283 -1.003 1.00 55.14 C ATOM 676 CG1 ILE A 45 -1.156 0.044 -0.828 1.00 75.13 C ATOM 677 CG2 ILE A 45 -3.242 -0.475 -2.242 1.00 61.02 C ATOM 678 CD1 ILE A 45 -0.729 -1.412 -0.781 1.00 72.32 C ATOM 0 H ILE A 45 -3.012 2.290 0.947 1.00 54.12 H new ATOM 0 HA ILE A 45 -2.471 2.203 -1.964 1.00 35.35 H new ATOM 0 HB ILE A 45 -3.195 -0.115 -0.121 1.00 55.14 H new ATOM 0 HG12 ILE A 45 -0.633 0.533 -1.650 1.00 75.13 H new ATOM 0 HG13 ILE A 45 -0.831 0.531 0.092 1.00 75.13 H new ATOM 0 HG21 ILE A 45 -3.009 -1.536 -2.152 1.00 61.02 H new ATOM 0 HG22 ILE A 45 -4.323 -0.344 -2.298 1.00 61.02 H new ATOM 0 HG23 ILE A 45 -2.781 -0.078 -3.146 1.00 61.02 H new ATOM 0 HD11 ILE A 45 0.352 -1.470 -0.658 1.00 72.32 H new ATOM 0 HD12 ILE A 45 -1.217 -1.907 0.058 1.00 72.32 H new ATOM 0 HD13 ILE A 45 -1.015 -1.905 -1.710 1.00 72.32 H new ATOM 690 N TRP A 46 -4.915 2.400 -2.490 1.00 73.22 N ATOM 691 CA TRP A 46 -6.307 2.513 -2.925 1.00 42.24 C ATOM 692 C TRP A 46 -6.653 1.236 -3.704 1.00 65.41 C ATOM 693 O TRP A 46 -5.936 0.869 -4.655 1.00 75.14 O ATOM 694 CB TRP A 46 -6.465 3.761 -3.827 1.00 31.42 C ATOM 695 CG TRP A 46 -6.175 5.069 -3.133 1.00 22.14 C ATOM 696 CD1 TRP A 46 -4.945 5.589 -2.820 1.00 43.04 C ATOM 697 CD2 TRP A 46 -7.138 6.046 -2.713 1.00 42.24 C ATOM 698 NE1 TRP A 46 -5.090 6.801 -2.197 1.00 52.52 N ATOM 699 CE2 TRP A 46 -6.424 7.108 -2.127 1.00 74.33 C ATOM 700 CE3 TRP A 46 -8.537 6.112 -2.763 1.00 60.23 C ATOM 701 CZ2 TRP A 46 -7.059 8.227 -1.603 1.00 12.44 C ATOM 702 CZ3 TRP A 46 -9.167 7.226 -2.245 1.00 4.01 C ATOM 703 CH2 TRP A 46 -8.426 8.274 -1.679 1.00 53.44 C ATOM 0 H TRP A 46 -4.250 2.634 -3.227 1.00 73.22 H new ATOM 0 HA TRP A 46 -6.978 2.623 -2.073 1.00 42.24 H new ATOM 0 HB2 TRP A 46 -5.799 3.662 -4.684 1.00 31.42 H new ATOM 0 HB3 TRP A 46 -7.483 3.787 -4.216 1.00 31.42 H new ATOM 0 HD1 TRP A 46 -4.000 5.113 -3.033 1.00 43.04 H new ATOM 0 HE1 TRP A 46 -4.329 7.380 -1.843 1.00 52.52 H new ATOM 0 HE3 TRP A 46 -9.111 5.307 -3.198 1.00 60.23 H new ATOM 0 HZ2 TRP A 46 -6.496 9.031 -1.152 1.00 12.44 H new ATOM 0 HZ3 TRP A 46 -10.245 7.291 -2.276 1.00 4.01 H new ATOM 0 HH2 TRP A 46 -8.946 9.139 -1.294 1.00 53.44 H new ATOM 714 N THR A 47 -7.712 0.539 -3.278 1.00 72.22 N ATOM 715 CA THR A 47 -8.172 -0.693 -3.933 1.00 64.31 C ATOM 716 C THR A 47 -9.105 -0.367 -5.122 1.00 53.34 C ATOM 717 O THR A 47 -9.505 0.792 -5.319 1.00 4.40 O ATOM 718 CB THR A 47 -8.915 -1.608 -2.906 1.00 64.25 C ATOM 719 OG1 THR A 47 -10.012 -0.887 -2.323 1.00 60.53 O ATOM 720 CG2 THR A 47 -7.980 -2.098 -1.781 1.00 73.12 C ATOM 0 H THR A 47 -8.274 0.811 -2.471 1.00 72.22 H new ATOM 0 HA THR A 47 -7.299 -1.222 -4.314 1.00 64.31 H new ATOM 0 HB THR A 47 -9.276 -2.482 -3.449 1.00 64.25 H new ATOM 0 HG1 THR A 47 -9.671 -0.258 -1.654 1.00 60.53 H new ATOM 0 HG21 THR A 47 -8.540 -2.730 -1.092 1.00 73.12 H new ATOM 0 HG22 THR A 47 -7.160 -2.671 -2.213 1.00 73.12 H new ATOM 0 HG23 THR A 47 -7.579 -1.240 -1.242 1.00 73.12 H new ATOM 728 N LYS A 48 -9.430 -1.408 -5.916 1.00 52.44 N ATOM 729 CA LYS A 48 -10.468 -1.346 -6.976 1.00 75.51 C ATOM 730 C LYS A 48 -11.870 -1.155 -6.361 1.00 42.32 C ATOM 731 O LYS A 48 -12.820 -0.802 -7.061 1.00 60.44 O ATOM 732 CB LYS A 48 -10.455 -2.644 -7.823 1.00 22.05 C ATOM 733 CG LYS A 48 -10.846 -3.933 -7.046 1.00 64.11 C ATOM 734 CD LYS A 48 -11.035 -5.162 -7.961 1.00 4.02 C ATOM 735 CE LYS A 48 -9.795 -5.460 -8.817 1.00 11.31 C ATOM 736 NZ LYS A 48 -9.921 -6.732 -9.568 1.00 43.40 N ATOM 0 H LYS A 48 -8.980 -2.321 -5.843 1.00 52.44 H new ATOM 0 HA LYS A 48 -10.241 -0.493 -7.615 1.00 75.51 H new ATOM 0 HB2 LYS A 48 -11.140 -2.521 -8.662 1.00 22.05 H new ATOM 0 HB3 LYS A 48 -9.458 -2.778 -8.242 1.00 22.05 H new ATOM 0 HG2 LYS A 48 -10.074 -4.153 -6.308 1.00 64.11 H new ATOM 0 HG3 LYS A 48 -11.770 -3.752 -6.497 1.00 64.11 H new ATOM 0 HD2 LYS A 48 -11.267 -6.033 -7.349 1.00 4.02 H new ATOM 0 HD3 LYS A 48 -11.891 -4.995 -8.615 1.00 4.02 H new ATOM 0 HE2 LYS A 48 -9.635 -4.641 -9.518 1.00 11.31 H new ATOM 0 HE3 LYS A 48 -8.916 -5.506 -8.175 1.00 11.31 H new ATOM 0 HZ1 LYS A 48 -9.438 -6.643 -10.485 1.00 43.40 H new ATOM 0 HZ2 LYS A 48 -9.487 -7.503 -9.021 1.00 43.40 H new ATOM 0 HZ3 LYS A 48 -10.927 -6.944 -9.726 1.00 43.40 H new ATOM 750 N MET A 49 -11.977 -1.431 -5.044 1.00 53.14 N ATOM 751 CA MET A 49 -13.192 -1.191 -4.243 1.00 73.52 C ATOM 752 C MET A 49 -13.346 0.313 -3.924 1.00 1.30 C ATOM 753 O MET A 49 -14.371 0.724 -3.378 1.00 33.35 O ATOM 754 CB MET A 49 -13.122 -2.009 -2.917 1.00 64.05 C ATOM 755 CG MET A 49 -12.984 -3.529 -3.096 1.00 11.21 C ATOM 756 SD MET A 49 -12.825 -4.386 -1.517 1.00 42.21 S ATOM 757 CE MET A 49 -12.712 -6.099 -2.029 1.00 3.33 C ATOM 0 H MET A 49 -11.211 -1.832 -4.502 1.00 53.14 H new ATOM 0 HA MET A 49 -14.058 -1.513 -4.821 1.00 73.52 H new ATOM 0 HB2 MET A 49 -12.276 -1.649 -2.331 1.00 64.05 H new ATOM 0 HB3 MET A 49 -14.022 -1.807 -2.336 1.00 64.05 H new ATOM 0 HG2 MET A 49 -13.854 -3.911 -3.630 1.00 11.21 H new ATOM 0 HG3 MET A 49 -12.112 -3.743 -3.714 1.00 11.21 H new ATOM 0 HE1 MET A 49 -12.539 -6.729 -1.156 1.00 3.33 H new ATOM 0 HE2 MET A 49 -13.642 -6.396 -2.513 1.00 3.33 H new ATOM 0 HE3 MET A 49 -11.885 -6.215 -2.730 1.00 3.33 H new ATOM 767 N LYS A 50 -12.288 1.104 -4.263 1.00 14.34 N ATOM 768 CA LYS A 50 -12.176 2.553 -3.963 1.00 20.13 C ATOM 769 C LYS A 50 -12.004 2.746 -2.439 1.00 50.35 C ATOM 770 O LYS A 50 -12.205 3.839 -1.912 1.00 32.54 O ATOM 771 CB LYS A 50 -13.378 3.383 -4.557 1.00 65.31 C ATOM 772 CG LYS A 50 -13.329 3.651 -6.094 1.00 51.31 C ATOM 773 CD LYS A 50 -13.166 2.366 -6.947 1.00 73.24 C ATOM 774 CE LYS A 50 -13.296 2.602 -8.457 1.00 62.22 C ATOM 775 NZ LYS A 50 -14.685 2.968 -8.852 1.00 62.34 N ATOM 0 H LYS A 50 -11.476 0.740 -4.762 1.00 14.34 H new ATOM 0 HA LYS A 50 -11.290 2.950 -4.459 1.00 20.13 H new ATOM 0 HB2 LYS A 50 -14.305 2.857 -4.329 1.00 65.31 H new ATOM 0 HB3 LYS A 50 -13.421 4.343 -4.042 1.00 65.31 H new ATOM 0 HG2 LYS A 50 -14.244 4.162 -6.394 1.00 51.31 H new ATOM 0 HG3 LYS A 50 -12.501 4.327 -6.310 1.00 51.31 H new ATOM 0 HD2 LYS A 50 -12.190 1.926 -6.741 1.00 73.24 H new ATOM 0 HD3 LYS A 50 -13.916 1.638 -6.637 1.00 73.24 H new ATOM 0 HE2 LYS A 50 -12.613 3.396 -8.759 1.00 62.22 H new ATOM 0 HE3 LYS A 50 -12.994 1.701 -8.991 1.00 62.22 H new ATOM 0 HZ1 LYS A 50 -14.741 3.052 -9.887 1.00 62.34 H new ATOM 0 HZ2 LYS A 50 -15.344 2.231 -8.528 1.00 62.34 H new ATOM 0 HZ3 LYS A 50 -14.941 3.877 -8.417 1.00 62.34 H new ATOM 789 N LYS A 51 -11.548 1.662 -1.772 1.00 55.22 N ATOM 790 CA LYS A 51 -11.413 1.587 -0.317 1.00 52.31 C ATOM 791 C LYS A 51 -9.933 1.819 0.046 1.00 65.52 C ATOM 792 O LYS A 51 -9.024 1.232 -0.568 1.00 55.43 O ATOM 793 CB LYS A 51 -11.955 0.198 0.175 1.00 53.25 C ATOM 794 CG LYS A 51 -12.101 0.022 1.718 1.00 30.25 C ATOM 795 CD LYS A 51 -10.813 -0.486 2.417 1.00 1.05 C ATOM 796 CE LYS A 51 -10.951 -0.518 3.946 1.00 25.33 C ATOM 797 NZ LYS A 51 -11.162 0.846 4.508 1.00 64.42 N ATOM 0 H LYS A 51 -11.261 0.806 -2.246 1.00 55.22 H new ATOM 0 HA LYS A 51 -12.001 2.356 0.184 1.00 52.31 H new ATOM 0 HB2 LYS A 51 -12.930 0.029 -0.283 1.00 53.25 H new ATOM 0 HB3 LYS A 51 -11.289 -0.581 -0.197 1.00 53.25 H new ATOM 0 HG2 LYS A 51 -12.388 0.977 2.157 1.00 30.25 H new ATOM 0 HG3 LYS A 51 -12.912 -0.678 1.919 1.00 30.25 H new ATOM 0 HD2 LYS A 51 -10.577 -1.487 2.055 1.00 1.05 H new ATOM 0 HD3 LYS A 51 -9.977 0.157 2.144 1.00 1.05 H new ATOM 0 HE2 LYS A 51 -11.788 -1.159 4.223 1.00 25.33 H new ATOM 0 HE3 LYS A 51 -10.054 -0.957 4.383 1.00 25.33 H new ATOM 0 HZ1 LYS A 51 -11.132 0.802 5.547 1.00 64.42 H new ATOM 0 HZ2 LYS A 51 -10.413 1.482 4.167 1.00 64.42 H new ATOM 0 HZ3 LYS A 51 -12.088 1.208 4.203 1.00 64.42 H new ATOM 811 N VAL A 52 -9.710 2.684 1.037 1.00 71.23 N ATOM 812 CA VAL A 52 -8.377 3.072 1.505 1.00 64.35 C ATOM 813 C VAL A 52 -7.881 2.093 2.580 1.00 13.44 C ATOM 814 O VAL A 52 -8.554 1.879 3.594 1.00 42.03 O ATOM 815 CB VAL A 52 -8.394 4.537 2.078 1.00 53.24 C ATOM 816 CG1 VAL A 52 -7.023 4.934 2.683 1.00 43.43 C ATOM 817 CG2 VAL A 52 -8.821 5.539 0.979 1.00 51.25 C ATOM 0 H VAL A 52 -10.465 3.143 1.547 1.00 71.23 H new ATOM 0 HA VAL A 52 -7.695 3.039 0.655 1.00 64.35 H new ATOM 0 HB VAL A 52 -9.125 4.570 2.886 1.00 53.24 H new ATOM 0 HG11 VAL A 52 -7.076 5.952 3.068 1.00 43.43 H new ATOM 0 HG12 VAL A 52 -6.773 4.252 3.495 1.00 43.43 H new ATOM 0 HG13 VAL A 52 -6.255 4.877 1.912 1.00 43.43 H new ATOM 0 HG21 VAL A 52 -8.828 6.549 1.390 1.00 51.25 H new ATOM 0 HG22 VAL A 52 -8.117 5.490 0.149 1.00 51.25 H new ATOM 0 HG23 VAL A 52 -9.819 5.285 0.623 1.00 51.25 H new ATOM 827 N ILE A 53 -6.707 1.501 2.340 1.00 51.53 N ATOM 828 CA ILE A 53 -5.983 0.681 3.320 1.00 42.23 C ATOM 829 C ILE A 53 -4.613 1.323 3.550 1.00 31.33 C ATOM 830 O ILE A 53 -3.979 1.818 2.610 1.00 52.25 O ATOM 831 CB ILE A 53 -5.811 -0.841 2.883 1.00 22.31 C ATOM 832 CG1 ILE A 53 -5.204 -0.963 1.446 1.00 22.24 C ATOM 833 CG2 ILE A 53 -7.150 -1.608 2.998 1.00 54.41 C ATOM 834 CD1 ILE A 53 -4.859 -2.378 1.003 1.00 53.10 C ATOM 0 H ILE A 53 -6.224 1.579 1.445 1.00 51.53 H new ATOM 0 HA ILE A 53 -6.574 0.655 4.236 1.00 42.23 H new ATOM 0 HB ILE A 53 -5.103 -1.303 3.572 1.00 22.31 H new ATOM 0 HG12 ILE A 53 -5.912 -0.539 0.733 1.00 22.24 H new ATOM 0 HG13 ILE A 53 -4.301 -0.355 1.398 1.00 22.24 H new ATOM 0 HG21 ILE A 53 -7.003 -2.644 2.693 1.00 54.41 H new ATOM 0 HG22 ILE A 53 -7.498 -1.579 4.030 1.00 54.41 H new ATOM 0 HG23 ILE A 53 -7.893 -1.142 2.351 1.00 54.41 H new ATOM 0 HD11 ILE A 53 -4.446 -2.353 -0.005 1.00 53.10 H new ATOM 0 HD12 ILE A 53 -4.124 -2.804 1.686 1.00 53.10 H new ATOM 0 HD13 ILE A 53 -5.760 -2.992 1.011 1.00 53.10 H new ATOM 846 N CYS A 54 -4.184 1.347 4.805 1.00 42.21 N ATOM 847 CA CYS A 54 -2.876 1.863 5.207 1.00 51.41 C ATOM 848 C CYS A 54 -2.028 0.663 5.638 1.00 2.55 C ATOM 849 O CYS A 54 -2.392 -0.058 6.582 1.00 43.40 O ATOM 850 CB CYS A 54 -3.059 2.886 6.346 1.00 24.21 C ATOM 851 SG CYS A 54 -1.517 3.669 6.930 1.00 4.03 S ATOM 0 H CYS A 54 -4.742 1.004 5.587 1.00 42.21 H new ATOM 0 HA CYS A 54 -2.373 2.381 4.391 1.00 51.41 H new ATOM 0 HB2 CYS A 54 -3.740 3.667 6.008 1.00 24.21 H new ATOM 0 HB3 CYS A 54 -3.538 2.388 7.189 1.00 24.21 H new ATOM 856 N VAL A 55 -0.924 0.409 4.917 1.00 35.35 N ATOM 857 CA VAL A 55 -0.144 -0.842 5.044 1.00 61.21 C ATOM 858 C VAL A 55 1.281 -0.556 5.532 1.00 10.12 C ATOM 859 O VAL A 55 1.736 0.599 5.535 1.00 75.31 O ATOM 860 CB VAL A 55 -0.105 -1.647 3.678 1.00 45.23 C ATOM 861 CG1 VAL A 55 -1.525 -1.835 3.091 1.00 75.51 C ATOM 862 CG2 VAL A 55 0.833 -0.992 2.636 1.00 5.12 C ATOM 0 H VAL A 55 -0.544 1.060 4.230 1.00 35.35 H new ATOM 0 HA VAL A 55 -0.648 -1.461 5.786 1.00 61.21 H new ATOM 0 HB VAL A 55 0.303 -2.631 3.910 1.00 45.23 H new ATOM 0 HG11 VAL A 55 -1.461 -2.390 2.155 1.00 75.51 H new ATOM 0 HG12 VAL A 55 -2.141 -2.388 3.800 1.00 75.51 H new ATOM 0 HG13 VAL A 55 -1.973 -0.859 2.904 1.00 75.51 H new ATOM 0 HG21 VAL A 55 0.825 -1.580 1.719 1.00 5.12 H new ATOM 0 HG22 VAL A 55 0.488 0.020 2.421 1.00 5.12 H new ATOM 0 HG23 VAL A 55 1.847 -0.953 3.033 1.00 5.12 H new ATOM 872 N ASN A 56 1.971 -1.630 5.950 1.00 14.25 N ATOM 873 CA ASN A 56 3.388 -1.587 6.345 1.00 44.02 C ATOM 874 C ASN A 56 4.281 -1.582 5.074 1.00 20.13 C ATOM 875 O ASN A 56 3.961 -2.292 4.109 1.00 4.23 O ATOM 876 CB ASN A 56 3.733 -2.806 7.253 1.00 72.33 C ATOM 877 CG ASN A 56 3.084 -2.786 8.659 1.00 51.11 C ATOM 878 OD1 ASN A 56 3.694 -3.249 9.630 1.00 32.03 O ATOM 879 ND2 ASN A 56 1.857 -2.286 8.790 1.00 30.33 N ATOM 0 H ASN A 56 1.558 -2.560 6.024 1.00 14.25 H new ATOM 0 HA ASN A 56 3.576 -0.676 6.913 1.00 44.02 H new ATOM 0 HB2 ASN A 56 3.426 -3.718 6.741 1.00 72.33 H new ATOM 0 HB3 ASN A 56 4.815 -2.856 7.371 1.00 72.33 H new ATOM 0 HD21 ASN A 56 1.403 -2.280 9.704 1.00 30.33 H new ATOM 0 HD22 ASN A 56 1.371 -1.909 7.977 1.00 30.33 H new ATOM 886 N PRO A 57 5.389 -0.764 5.039 1.00 33.14 N ATOM 887 CA PRO A 57 6.336 -0.752 3.891 1.00 15.23 C ATOM 888 C PRO A 57 7.011 -2.114 3.664 1.00 42.13 C ATOM 889 O PRO A 57 7.079 -2.596 2.532 1.00 40.31 O ATOM 890 CB PRO A 57 7.363 0.358 4.269 1.00 21.43 C ATOM 891 CG PRO A 57 7.230 0.526 5.758 1.00 72.51 C ATOM 892 CD PRO A 57 5.771 0.239 6.073 1.00 30.32 C ATOM 0 HA PRO A 57 5.832 -0.553 2.945 1.00 15.23 H new ATOM 0 HB2 PRO A 57 8.377 0.067 3.994 1.00 21.43 H new ATOM 0 HB3 PRO A 57 7.146 1.290 3.746 1.00 21.43 H new ATOM 0 HG2 PRO A 57 7.888 -0.161 6.290 1.00 72.51 H new ATOM 0 HG3 PRO A 57 7.506 1.535 6.065 1.00 72.51 H new ATOM 0 HD2 PRO A 57 5.647 -0.156 7.082 1.00 30.32 H new ATOM 0 HD3 PRO A 57 5.160 1.139 6.006 1.00 30.32 H new ATOM 900 N ARG A 58 7.452 -2.763 4.758 1.00 51.45 N ATOM 901 CA ARG A 58 8.169 -4.054 4.692 1.00 73.53 C ATOM 902 C ARG A 58 7.186 -5.244 4.633 1.00 54.44 C ATOM 903 O ARG A 58 7.560 -6.376 4.978 1.00 62.22 O ATOM 904 CB ARG A 58 9.132 -4.202 5.905 1.00 43.04 C ATOM 905 CG ARG A 58 10.169 -3.063 6.061 1.00 40.44 C ATOM 906 CD ARG A 58 11.208 -3.359 7.162 1.00 35.33 C ATOM 907 NE ARG A 58 12.020 -4.552 6.835 1.00 62.40 N ATOM 908 CZ ARG A 58 12.149 -5.653 7.595 1.00 13.11 C ATOM 909 NH1 ARG A 58 11.522 -5.756 8.769 1.00 25.15 N ATOM 910 NH2 ARG A 58 12.895 -6.654 7.168 1.00 63.24 N ATOM 0 H ARG A 58 7.323 -2.412 5.707 1.00 51.45 H new ATOM 0 HA ARG A 58 8.756 -4.063 3.774 1.00 73.53 H new ATOM 0 HB2 ARG A 58 8.537 -4.259 6.817 1.00 43.04 H new ATOM 0 HB3 ARG A 58 9.665 -5.148 5.813 1.00 43.04 H new ATOM 0 HG2 ARG A 58 10.683 -2.911 5.112 1.00 40.44 H new ATOM 0 HG3 ARG A 58 9.651 -2.133 6.295 1.00 40.44 H new ATOM 0 HD2 ARG A 58 11.862 -2.496 7.288 1.00 35.33 H new ATOM 0 HD3 ARG A 58 10.698 -3.514 8.113 1.00 35.33 H new ATOM 0 HE ARG A 58 12.529 -4.537 5.951 1.00 62.40 H new ATOM 0 HH11 ARG A 58 10.934 -4.992 9.102 1.00 25.15 H new ATOM 0 HH12 ARG A 58 11.631 -6.599 9.333 1.00 25.15 H new ATOM 0 HH21 ARG A 58 13.369 -6.589 6.267 1.00 63.24 H new ATOM 0 HH22 ARG A 58 12.998 -7.493 7.739 1.00 63.24 H new ATOM 924 N ALA A 59 5.927 -4.986 4.195 1.00 21.41 N ATOM 925 CA ALA A 59 4.941 -6.043 3.923 1.00 33.42 C ATOM 926 C ALA A 59 5.473 -6.954 2.793 1.00 44.43 C ATOM 927 O ALA A 59 5.842 -6.477 1.713 1.00 23.22 O ATOM 928 CB ALA A 59 3.565 -5.434 3.586 1.00 71.41 C ATOM 0 H ALA A 59 5.577 -4.043 4.024 1.00 21.41 H new ATOM 0 HA ALA A 59 4.799 -6.654 4.814 1.00 33.42 H new ATOM 0 HB1 ALA A 59 2.852 -6.234 3.388 1.00 71.41 H new ATOM 0 HB2 ALA A 59 3.216 -4.836 4.428 1.00 71.41 H new ATOM 0 HB3 ALA A 59 3.654 -4.801 2.703 1.00 71.41 H new ATOM 934 N LYS A 60 5.540 -8.258 3.087 1.00 35.11 N ATOM 935 CA LYS A 60 6.223 -9.261 2.254 1.00 52.24 C ATOM 936 C LYS A 60 5.567 -9.414 0.864 1.00 12.31 C ATOM 937 O LYS A 60 6.247 -9.672 -0.130 1.00 12.13 O ATOM 938 CB LYS A 60 6.259 -10.613 3.014 1.00 74.44 C ATOM 939 CG LYS A 60 7.188 -11.673 2.387 1.00 14.35 C ATOM 940 CD LYS A 60 7.238 -12.984 3.207 1.00 43.45 C ATOM 941 CE LYS A 60 8.253 -13.986 2.640 1.00 31.12 C ATOM 942 NZ LYS A 60 8.248 -15.269 3.387 1.00 35.52 N ATOM 0 H LYS A 60 5.114 -8.655 3.925 1.00 35.11 H new ATOM 0 HA LYS A 60 7.242 -8.921 2.070 1.00 52.24 H new ATOM 0 HB2 LYS A 60 6.577 -10.430 4.040 1.00 74.44 H new ATOM 0 HB3 LYS A 60 5.247 -11.016 3.061 1.00 74.44 H new ATOM 0 HG2 LYS A 60 6.848 -11.895 1.375 1.00 14.35 H new ATOM 0 HG3 LYS A 60 8.195 -11.264 2.303 1.00 14.35 H new ATOM 0 HD2 LYS A 60 7.496 -12.754 4.241 1.00 43.45 H new ATOM 0 HD3 LYS A 60 6.248 -13.440 3.220 1.00 43.45 H new ATOM 0 HE2 LYS A 60 8.026 -14.177 1.591 1.00 31.12 H new ATOM 0 HE3 LYS A 60 9.251 -13.550 2.676 1.00 31.12 H new ATOM 0 HZ1 LYS A 60 8.948 -15.916 2.971 1.00 35.52 H new ATOM 0 HZ2 LYS A 60 8.490 -15.092 4.383 1.00 35.52 H new ATOM 0 HZ3 LYS A 60 7.303 -15.699 3.332 1.00 35.52 H new ATOM 956 N TRP A 61 4.242 -9.235 0.811 1.00 64.54 N ATOM 957 CA TRP A 61 3.470 -9.307 -0.444 1.00 73.43 C ATOM 958 C TRP A 61 3.701 -8.052 -1.313 1.00 32.34 C ATOM 959 O TRP A 61 3.650 -8.126 -2.546 1.00 72.32 O ATOM 960 CB TRP A 61 1.965 -9.514 -0.134 1.00 32.13 C ATOM 961 CG TRP A 61 1.336 -8.431 0.728 1.00 4.50 C ATOM 962 CD1 TRP A 61 1.317 -8.372 2.098 1.00 22.40 C ATOM 963 CD2 TRP A 61 0.633 -7.258 0.275 1.00 64.32 C ATOM 964 NE1 TRP A 61 0.648 -7.248 2.513 1.00 21.42 N ATOM 965 CE2 TRP A 61 0.226 -6.546 1.419 1.00 4.41 C ATOM 966 CE3 TRP A 61 0.321 -6.744 -0.986 1.00 13.43 C ATOM 967 CZ2 TRP A 61 -0.472 -5.348 1.340 1.00 14.44 C ATOM 968 CZ3 TRP A 61 -0.378 -5.559 -1.068 1.00 41.31 C ATOM 969 CH2 TRP A 61 -0.766 -4.870 0.091 1.00 63.43 C ATOM 0 H TRP A 61 3.672 -9.036 1.633 1.00 64.54 H new ATOM 0 HA TRP A 61 3.821 -10.164 -1.018 1.00 73.43 H new ATOM 0 HB2 TRP A 61 1.419 -9.572 -1.076 1.00 32.13 H new ATOM 0 HB3 TRP A 61 1.840 -10.475 0.366 1.00 32.13 H new ATOM 0 HD1 TRP A 61 1.764 -9.104 2.755 1.00 22.40 H new ATOM 0 HE1 TRP A 61 0.491 -6.979 3.484 1.00 21.42 H new ATOM 0 HE3 TRP A 61 0.623 -7.267 -1.882 1.00 13.43 H new ATOM 0 HZ2 TRP A 61 -0.771 -4.814 2.230 1.00 14.44 H new ATOM 0 HZ3 TRP A 61 -0.630 -5.155 -2.037 1.00 41.31 H new ATOM 0 HH2 TRP A 61 -1.309 -3.941 -0.004 1.00 63.43 H new ATOM 980 N LEU A 62 3.974 -6.907 -0.644 1.00 54.10 N ATOM 981 CA LEU A 62 4.236 -5.612 -1.308 1.00 61.42 C ATOM 982 C LEU A 62 5.567 -5.655 -2.093 1.00 52.12 C ATOM 983 O LEU A 62 5.746 -4.903 -3.050 1.00 11.34 O ATOM 984 CB LEU A 62 4.241 -4.464 -0.259 1.00 71.32 C ATOM 985 CG LEU A 62 4.390 -2.994 -0.804 1.00 74.43 C ATOM 986 CD1 LEU A 62 3.144 -2.551 -1.602 1.00 1.23 C ATOM 987 CD2 LEU A 62 4.694 -1.990 0.328 1.00 10.01 C ATOM 0 H LEU A 62 4.018 -6.857 0.374 1.00 54.10 H new ATOM 0 HA LEU A 62 3.437 -5.420 -2.024 1.00 61.42 H new ATOM 0 HB2 LEU A 62 3.313 -4.521 0.310 1.00 71.32 H new ATOM 0 HB3 LEU A 62 5.056 -4.649 0.441 1.00 71.32 H new ATOM 0 HG LEU A 62 5.241 -2.999 -1.484 1.00 74.43 H new ATOM 0 HD11 LEU A 62 3.285 -1.532 -1.961 1.00 1.23 H new ATOM 0 HD12 LEU A 62 3.000 -3.218 -2.452 1.00 1.23 H new ATOM 0 HD13 LEU A 62 2.266 -2.590 -0.957 1.00 1.23 H new ATOM 0 HD21 LEU A 62 4.789 -0.988 -0.090 1.00 10.01 H new ATOM 0 HD22 LEU A 62 3.882 -2.004 1.055 1.00 10.01 H new ATOM 0 HD23 LEU A 62 5.626 -2.268 0.820 1.00 10.01 H new ATOM 999 N GLN A 63 6.477 -6.573 -1.685 1.00 62.50 N ATOM 1000 CA GLN A 63 7.756 -6.831 -2.385 1.00 34.41 C ATOM 1001 C GLN A 63 7.515 -7.238 -3.855 1.00 61.21 C ATOM 1002 O GLN A 63 8.264 -6.829 -4.745 1.00 44.32 O ATOM 1003 CB GLN A 63 8.557 -7.949 -1.656 1.00 5.23 C ATOM 1004 CG GLN A 63 8.986 -7.619 -0.206 1.00 53.04 C ATOM 1005 CD GLN A 63 10.022 -6.499 -0.128 1.00 12.00 C ATOM 1006 OE1 GLN A 63 9.686 -5.326 -0.022 1.00 3.31 O ATOM 1007 NE2 GLN A 63 11.293 -6.861 -0.184 1.00 34.44 N ATOM 0 H GLN A 63 6.343 -7.156 -0.859 1.00 62.50 H new ATOM 0 HA GLN A 63 8.334 -5.907 -2.373 1.00 34.41 H new ATOM 0 HB2 GLN A 63 7.952 -8.855 -1.641 1.00 5.23 H new ATOM 0 HB3 GLN A 63 9.450 -8.172 -2.239 1.00 5.23 H new ATOM 0 HG2 GLN A 63 8.106 -7.333 0.371 1.00 53.04 H new ATOM 0 HG3 GLN A 63 9.394 -8.516 0.259 1.00 53.04 H new ATOM 0 HE21 GLN A 63 11.539 -7.847 -0.272 1.00 34.44 H new ATOM 0 HE22 GLN A 63 12.027 -6.154 -0.139 1.00 34.44 H new ATOM 1016 N ARG A 64 6.447 -8.032 -4.087 1.00 64.55 N ATOM 1017 CA ARG A 64 6.061 -8.491 -5.436 1.00 34.22 C ATOM 1018 C ARG A 64 5.525 -7.319 -6.278 1.00 41.24 C ATOM 1019 O ARG A 64 5.703 -7.299 -7.497 1.00 71.03 O ATOM 1020 CB ARG A 64 5.013 -9.637 -5.341 1.00 44.10 C ATOM 1021 CG ARG A 64 4.562 -10.243 -6.701 1.00 62.54 C ATOM 1022 CD ARG A 64 5.750 -10.684 -7.583 1.00 52.32 C ATOM 1023 NE ARG A 64 6.671 -11.589 -6.869 1.00 53.41 N ATOM 1024 CZ ARG A 64 7.948 -11.830 -7.200 1.00 75.13 C ATOM 1025 NH1 ARG A 64 8.507 -11.242 -8.253 1.00 52.44 N ATOM 1026 NH2 ARG A 64 8.665 -12.645 -6.454 1.00 11.15 N ATOM 0 H ARG A 64 5.832 -8.371 -3.347 1.00 64.55 H new ATOM 0 HA ARG A 64 6.948 -8.882 -5.935 1.00 34.22 H new ATOM 0 HB2 ARG A 64 5.428 -10.436 -4.726 1.00 44.10 H new ATOM 0 HB3 ARG A 64 4.133 -9.259 -4.821 1.00 44.10 H new ATOM 0 HG2 ARG A 64 3.916 -11.101 -6.515 1.00 62.54 H new ATOM 0 HG3 ARG A 64 3.967 -9.507 -7.242 1.00 62.54 H new ATOM 0 HD2 ARG A 64 5.372 -11.184 -8.475 1.00 52.32 H new ATOM 0 HD3 ARG A 64 6.297 -9.803 -7.919 1.00 52.32 H new ATOM 0 HE ARG A 64 6.304 -12.075 -6.051 1.00 53.41 H new ATOM 0 HH11 ARG A 64 7.963 -10.595 -8.824 1.00 52.44 H new ATOM 0 HH12 ARG A 64 9.480 -11.437 -8.490 1.00 52.44 H new ATOM 0 HH21 ARG A 64 8.248 -13.086 -5.634 1.00 11.15 H new ATOM 0 HH22 ARG A 64 9.637 -12.836 -6.696 1.00 11.15 H new ATOM 1040 N LEU A 65 4.888 -6.342 -5.611 1.00 61.42 N ATOM 1041 CA LEU A 65 4.372 -5.127 -6.269 1.00 50.10 C ATOM 1042 C LEU A 65 5.554 -4.219 -6.672 1.00 22.31 C ATOM 1043 O LEU A 65 5.517 -3.580 -7.728 1.00 11.23 O ATOM 1044 CB LEU A 65 3.365 -4.366 -5.345 1.00 10.14 C ATOM 1045 CG LEU A 65 1.884 -4.899 -5.261 1.00 45.33 C ATOM 1046 CD1 LEU A 65 1.149 -4.790 -6.619 1.00 30.13 C ATOM 1047 CD2 LEU A 65 1.799 -6.336 -4.689 1.00 51.20 C ATOM 0 H LEU A 65 4.716 -6.370 -4.606 1.00 61.42 H new ATOM 0 HA LEU A 65 3.826 -5.417 -7.167 1.00 50.10 H new ATOM 0 HB2 LEU A 65 3.776 -4.363 -4.335 1.00 10.14 H new ATOM 0 HB3 LEU A 65 3.327 -3.328 -5.677 1.00 10.14 H new ATOM 0 HG LEU A 65 1.369 -4.247 -4.556 1.00 45.33 H new ATOM 0 HD11 LEU A 65 0.132 -5.169 -6.514 1.00 30.13 H new ATOM 0 HD12 LEU A 65 1.117 -3.747 -6.933 1.00 30.13 H new ATOM 0 HD13 LEU A 65 1.679 -5.378 -7.368 1.00 30.13 H new ATOM 0 HD21 LEU A 65 0.757 -6.652 -4.654 1.00 51.20 H new ATOM 0 HD22 LEU A 65 2.363 -7.016 -5.328 1.00 51.20 H new ATOM 0 HD23 LEU A 65 2.218 -6.352 -3.683 1.00 51.20 H new ATOM 1059 N LEU A 66 6.612 -4.201 -5.823 1.00 74.43 N ATOM 1060 CA LEU A 66 7.859 -3.462 -6.097 1.00 14.44 C ATOM 1061 C LEU A 66 8.585 -4.078 -7.307 1.00 53.23 C ATOM 1062 O LEU A 66 9.103 -3.349 -8.151 1.00 64.43 O ATOM 1063 CB LEU A 66 8.798 -3.449 -4.858 1.00 4.31 C ATOM 1064 CG LEU A 66 8.221 -2.813 -3.549 1.00 21.31 C ATOM 1065 CD1 LEU A 66 9.261 -2.824 -2.408 1.00 24.34 C ATOM 1066 CD2 LEU A 66 7.675 -1.386 -3.787 1.00 31.13 C ATOM 0 H LEU A 66 6.620 -4.699 -4.933 1.00 74.43 H new ATOM 0 HA LEU A 66 7.593 -2.430 -6.325 1.00 14.44 H new ATOM 0 HB2 LEU A 66 9.087 -4.477 -4.639 1.00 4.31 H new ATOM 0 HB3 LEU A 66 9.708 -2.912 -5.126 1.00 4.31 H new ATOM 0 HG LEU A 66 7.380 -3.435 -3.243 1.00 21.31 H new ATOM 0 HD11 LEU A 66 8.826 -2.375 -1.515 1.00 24.34 H new ATOM 0 HD12 LEU A 66 9.553 -3.852 -2.192 1.00 24.34 H new ATOM 0 HD13 LEU A 66 10.139 -2.253 -2.710 1.00 24.34 H new ATOM 0 HD21 LEU A 66 7.285 -0.985 -2.851 1.00 31.13 H new ATOM 0 HD22 LEU A 66 8.478 -0.745 -4.150 1.00 31.13 H new ATOM 0 HD23 LEU A 66 6.876 -1.421 -4.528 1.00 31.13 H new ATOM 1078 N ARG A 67 8.588 -5.429 -7.384 1.00 51.05 N ATOM 1079 CA ARG A 67 9.196 -6.177 -8.505 1.00 64.31 C ATOM 1080 C ARG A 67 8.376 -6.005 -9.792 1.00 71.41 C ATOM 1081 O ARG A 67 8.941 -5.942 -10.885 1.00 51.13 O ATOM 1082 CB ARG A 67 9.314 -7.686 -8.159 1.00 21.42 C ATOM 1083 CG ARG A 67 10.284 -8.034 -7.009 1.00 14.42 C ATOM 1084 CD ARG A 67 11.742 -7.605 -7.287 1.00 23.24 C ATOM 1085 NE ARG A 67 12.701 -8.323 -6.430 1.00 44.42 N ATOM 1086 CZ ARG A 67 14.033 -8.164 -6.449 1.00 20.14 C ATOM 1087 NH1 ARG A 67 14.609 -7.295 -7.284 1.00 55.45 N ATOM 1088 NH2 ARG A 67 14.792 -8.896 -5.656 1.00 41.25 N ATOM 0 H ARG A 67 8.170 -6.028 -6.672 1.00 51.05 H new ATOM 0 HA ARG A 67 10.194 -5.771 -8.669 1.00 64.31 H new ATOM 0 HB2 ARG A 67 8.323 -8.059 -7.900 1.00 21.42 H new ATOM 0 HB3 ARG A 67 9.633 -8.221 -9.053 1.00 21.42 H new ATOM 0 HG2 ARG A 67 9.939 -7.552 -6.094 1.00 14.42 H new ATOM 0 HG3 ARG A 67 10.256 -9.109 -6.833 1.00 14.42 H new ATOM 0 HD2 ARG A 67 11.981 -7.791 -8.334 1.00 23.24 H new ATOM 0 HD3 ARG A 67 11.842 -6.532 -7.123 1.00 23.24 H new ATOM 0 HE ARG A 67 12.320 -8.998 -5.766 1.00 44.42 H new ATOM 0 HH11 ARG A 67 14.035 -6.741 -7.919 1.00 55.45 H new ATOM 0 HH12 ARG A 67 15.623 -7.186 -7.286 1.00 55.45 H new ATOM 0 HH21 ARG A 67 14.366 -9.580 -5.031 1.00 41.25 H new ATOM 0 HH22 ARG A 67 15.805 -8.778 -5.668 1.00 41.25 H new ATOM 1102 N HIS A 68 7.041 -5.933 -9.646 1.00 31.20 N ATOM 1103 CA HIS A 68 6.122 -5.786 -10.787 1.00 32.14 C ATOM 1104 C HIS A 68 6.364 -4.444 -11.502 1.00 24.34 C ATOM 1105 O HIS A 68 6.431 -4.388 -12.732 1.00 32.15 O ATOM 1106 CB HIS A 68 4.647 -5.899 -10.319 1.00 54.40 C ATOM 1107 CG HIS A 68 3.642 -5.741 -11.440 1.00 12.43 C ATOM 1108 ND1 HIS A 68 3.299 -6.774 -12.287 1.00 33.05 N ATOM 1109 CD2 HIS A 68 2.954 -4.660 -11.878 1.00 54.25 C ATOM 1110 CE1 HIS A 68 2.458 -6.328 -13.196 1.00 42.24 C ATOM 1111 NE2 HIS A 68 2.233 -5.049 -12.971 1.00 41.41 N ATOM 0 H HIS A 68 6.572 -5.975 -8.741 1.00 31.20 H new ATOM 0 HA HIS A 68 6.317 -6.593 -11.494 1.00 32.14 H new ATOM 0 HB2 HIS A 68 4.499 -6.868 -9.843 1.00 54.40 H new ATOM 0 HB3 HIS A 68 4.456 -5.139 -9.561 1.00 54.40 H new ATOM 0 HD2 HIS A 68 2.972 -3.672 -11.443 1.00 54.25 H new ATOM 0 HE1 HIS A 68 2.024 -6.913 -13.994 1.00 42.24 H new ATOM 0 HE2 HIS A 68 1.621 -4.448 -13.523 1.00 41.41 H new ATOM 1120 N VAL A 69 6.505 -3.372 -10.704 1.00 2.23 N ATOM 1121 CA VAL A 69 6.665 -2.000 -11.227 1.00 2.12 C ATOM 1122 C VAL A 69 8.130 -1.712 -11.625 1.00 23.34 C ATOM 1123 O VAL A 69 8.385 -0.802 -12.419 1.00 22.44 O ATOM 1124 CB VAL A 69 6.141 -0.900 -10.220 1.00 4.44 C ATOM 1125 CG1 VAL A 69 4.656 -1.148 -9.845 1.00 33.21 C ATOM 1126 CG2 VAL A 69 7.024 -0.781 -8.952 1.00 55.35 C ATOM 0 H VAL A 69 6.512 -3.428 -9.686 1.00 2.23 H new ATOM 0 HA VAL A 69 6.045 -1.943 -12.122 1.00 2.12 H new ATOM 0 HB VAL A 69 6.210 0.056 -10.739 1.00 4.44 H new ATOM 0 HG11 VAL A 69 4.322 -0.376 -9.151 1.00 33.21 H new ATOM 0 HG12 VAL A 69 4.043 -1.116 -10.746 1.00 33.21 H new ATOM 0 HG13 VAL A 69 4.558 -2.126 -9.374 1.00 33.21 H new ATOM 0 HG21 VAL A 69 6.617 -0.011 -8.296 1.00 55.35 H new ATOM 0 HG22 VAL A 69 7.036 -1.736 -8.426 1.00 55.35 H new ATOM 0 HG23 VAL A 69 8.040 -0.512 -9.240 1.00 55.35 H new ATOM 1136 N GLN A 70 9.079 -2.500 -11.080 1.00 42.43 N ATOM 1137 CA GLN A 70 10.518 -2.358 -11.387 1.00 31.03 C ATOM 1138 C GLN A 70 10.816 -2.925 -12.795 1.00 23.31 C ATOM 1139 O GLN A 70 10.085 -3.797 -13.283 1.00 63.21 O ATOM 1140 CB GLN A 70 11.356 -3.086 -10.299 1.00 14.35 C ATOM 1141 CG GLN A 70 12.890 -2.953 -10.429 1.00 72.11 C ATOM 1142 CD GLN A 70 13.386 -1.503 -10.424 1.00 73.13 C ATOM 1143 OE1 GLN A 70 13.554 -0.877 -11.469 1.00 60.13 O ATOM 1144 NE2 GLN A 70 13.608 -0.957 -9.245 1.00 44.14 N ATOM 0 H GLN A 70 8.872 -3.248 -10.419 1.00 42.43 H new ATOM 0 HA GLN A 70 10.792 -1.303 -11.384 1.00 31.03 H new ATOM 0 HB2 GLN A 70 11.059 -2.704 -9.322 1.00 14.35 H new ATOM 0 HB3 GLN A 70 11.099 -4.145 -10.318 1.00 14.35 H new ATOM 0 HG2 GLN A 70 13.363 -3.492 -9.608 1.00 72.11 H new ATOM 0 HG3 GLN A 70 13.210 -3.434 -11.353 1.00 72.11 H new ATOM 0 HE21 GLN A 70 13.460 -1.501 -8.395 1.00 44.14 H new ATOM 0 HE22 GLN A 70 13.928 0.010 -9.183 1.00 44.14 H new