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 60 LYS NZ :NH3+ -143:sc= 1.22 (180deg=0) USER MOD Set 1.2: A 63 GLN : amide:sc= 1.1 K(o=2.3,f=-7.7!) USER MOD Set 2.1: A 24 ASN : amide:sc= 0.946 K(o=2.1,f=-2.8) USER MOD Set 2.2: A 48 LYS NZ :NH3+ -127:sc= 1.12 (180deg=0) USER MOD Single : A 14 SER OG : rot 161:sc= 0.612 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= 0.246 K(o=0.25,f=-1.9!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.364 X(o=-0.36,f=-0.38) USER MOD Single : A 38 CYS SG : rot 180:sc= -0.731 USER MOD Single : A 40 LYS NZ :NH3+ 171:sc= -0.0148 (180deg=-0.125) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.21 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 177:sc= 0.736 (180deg=0.727) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.0265 K(o=-0.027,f=-1.7!) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 70 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -3.172 7.716 7.518 1.00 62.02 N ATOM 209 CA CYS A 13 -3.057 6.271 7.708 1.00 20.53 C ATOM 210 C CYS A 13 -4.329 5.751 8.385 1.00 21.11 C ATOM 211 O CYS A 13 -4.558 5.997 9.579 1.00 15.20 O ATOM 212 CB CYS A 13 -1.798 5.955 8.548 1.00 22.31 C ATOM 213 SG CYS A 13 -1.442 4.179 8.738 1.00 41.31 S ATOM 0 HA CYS A 13 -2.950 5.771 6.745 1.00 20.53 H new ATOM 0 HB2 CYS A 13 -0.937 6.437 8.085 1.00 22.31 H new ATOM 0 HB3 CYS A 13 -1.917 6.397 9.537 1.00 22.31 H new ATOM 218 N SER A 14 -5.184 5.080 7.593 1.00 42.12 N ATOM 219 CA SER A 14 -6.454 4.506 8.063 1.00 64.20 C ATOM 220 C SER A 14 -6.195 3.400 9.103 1.00 4.22 C ATOM 221 O SER A 14 -6.770 3.402 10.201 1.00 32.03 O ATOM 222 CB SER A 14 -7.235 3.950 6.855 1.00 75.01 C ATOM 223 OG SER A 14 -6.419 3.074 6.090 1.00 50.30 O ATOM 0 H SER A 14 -5.010 4.920 6.601 1.00 42.12 H new ATOM 0 HA SER A 14 -7.047 5.283 8.546 1.00 64.20 H new ATOM 0 HB2 SER A 14 -8.122 3.419 7.202 1.00 75.01 H new ATOM 0 HB3 SER A 14 -7.581 4.773 6.229 1.00 75.01 H new ATOM 0 HG SER A 14 -6.986 2.505 5.529 1.00 50.30 H new ATOM 229 N GLY A 15 -5.292 2.482 8.740 1.00 15.15 N ATOM 230 CA GLY A 15 -4.906 1.365 9.593 1.00 3.10 C ATOM 231 C GLY A 15 -4.149 0.310 8.808 1.00 74.23 C ATOM 232 O GLY A 15 -4.096 0.376 7.571 1.00 50.31 O ATOM 0 H GLY A 15 -4.810 2.498 7.841 1.00 15.15 H new ATOM 0 HA2 GLY A 15 -4.285 1.727 10.412 1.00 3.10 H new ATOM 0 HA3 GLY A 15 -5.796 0.921 10.040 1.00 3.10 H new ATOM 236 N VAL A 16 -3.596 -0.690 9.510 1.00 64.21 N ATOM 237 CA VAL A 16 -2.788 -1.756 8.890 1.00 32.51 C ATOM 238 C VAL A 16 -3.622 -3.034 8.768 1.00 33.45 C ATOM 239 O VAL A 16 -4.513 -3.297 9.593 1.00 21.51 O ATOM 240 CB VAL A 16 -1.441 -2.034 9.674 1.00 20.12 C ATOM 241 CG1 VAL A 16 -0.596 -0.744 9.795 1.00 62.12 C ATOM 242 CG2 VAL A 16 -1.674 -2.677 11.065 1.00 10.24 C ATOM 0 H VAL A 16 -3.695 -0.785 10.521 1.00 64.21 H new ATOM 0 HA VAL A 16 -2.500 -1.414 7.896 1.00 32.51 H new ATOM 0 HB VAL A 16 -0.884 -2.763 9.085 1.00 20.12 H new ATOM 0 HG11 VAL A 16 0.324 -0.961 10.337 1.00 62.12 H new ATOM 0 HG12 VAL A 16 -0.351 -0.374 8.799 1.00 62.12 H new ATOM 0 HG13 VAL A 16 -1.164 0.014 10.334 1.00 62.12 H new ATOM 0 HG21 VAL A 16 -0.714 -2.844 11.554 1.00 10.24 H new ATOM 0 HG22 VAL A 16 -2.282 -2.011 11.677 1.00 10.24 H new ATOM 0 HG23 VAL A 16 -2.190 -3.630 10.944 1.00 10.24 H new ATOM 252 N ILE A 17 -3.337 -3.811 7.719 1.00 74.20 N ATOM 253 CA ILE A 17 -4.131 -4.990 7.344 1.00 44.44 C ATOM 254 C ILE A 17 -3.713 -6.238 8.155 1.00 2.31 C ATOM 255 O ILE A 17 -2.521 -6.501 8.347 1.00 74.43 O ATOM 256 CB ILE A 17 -4.043 -5.282 5.791 1.00 34.14 C ATOM 257 CG1 ILE A 17 -2.587 -5.661 5.327 1.00 44.43 C ATOM 258 CG2 ILE A 17 -4.576 -4.069 4.999 1.00 24.15 C ATOM 259 CD1 ILE A 17 -2.464 -6.115 3.879 1.00 70.14 C ATOM 0 H ILE A 17 -2.544 -3.640 7.101 1.00 74.20 H new ATOM 0 HA ILE A 17 -5.169 -4.763 7.586 1.00 44.44 H new ATOM 0 HB ILE A 17 -4.667 -6.151 5.584 1.00 34.14 H new ATOM 0 HG12 ILE A 17 -1.939 -4.797 5.476 1.00 44.43 H new ATOM 0 HG13 ILE A 17 -2.213 -6.455 5.973 1.00 44.43 H new ATOM 0 HG21 ILE A 17 -4.513 -4.276 3.931 1.00 24.15 H new ATOM 0 HG22 ILE A 17 -5.615 -3.884 5.272 1.00 24.15 H new ATOM 0 HG23 ILE A 17 -3.977 -3.189 5.234 1.00 24.15 H new ATOM 0 HD11 ILE A 17 -1.423 -6.352 3.659 1.00 70.14 H new ATOM 0 HD12 ILE A 17 -3.079 -7.001 3.722 1.00 70.14 H new ATOM 0 HD13 ILE A 17 -2.802 -5.317 3.218 1.00 70.14 H new ATOM 271 N SER A 18 -4.724 -6.948 8.680 1.00 74.22 N ATOM 272 CA SER A 18 -4.569 -8.304 9.236 1.00 3.21 C ATOM 273 C SER A 18 -4.673 -9.341 8.094 1.00 71.51 C ATOM 274 O SER A 18 -3.928 -10.328 8.052 1.00 74.12 O ATOM 275 CB SER A 18 -5.663 -8.562 10.297 1.00 14.33 C ATOM 276 OG SER A 18 -5.681 -7.537 11.280 1.00 64.12 O ATOM 0 H SER A 18 -5.680 -6.596 8.732 1.00 74.22 H new ATOM 0 HA SER A 18 -3.593 -8.395 9.712 1.00 3.21 H new ATOM 0 HB2 SER A 18 -6.637 -8.620 9.811 1.00 14.33 H new ATOM 0 HB3 SER A 18 -5.488 -9.525 10.776 1.00 14.33 H new ATOM 0 HG SER A 18 -6.384 -7.726 11.937 1.00 64.12 H new ATOM 282 N THR A 19 -5.625 -9.091 7.178 1.00 14.12 N ATOM 283 CA THR A 19 -5.856 -9.910 5.985 1.00 74.24 C ATOM 284 C THR A 19 -5.044 -9.324 4.816 1.00 50.14 C ATOM 285 O THR A 19 -5.136 -8.118 4.566 1.00 51.13 O ATOM 286 CB THR A 19 -7.377 -9.910 5.620 1.00 45.10 C ATOM 287 OG1 THR A 19 -8.148 -10.288 6.775 1.00 64.23 O ATOM 288 CG2 THR A 19 -7.701 -10.858 4.445 1.00 43.31 C ATOM 0 H THR A 19 -6.264 -8.299 7.251 1.00 14.12 H new ATOM 0 HA THR A 19 -5.542 -10.936 6.180 1.00 74.24 H new ATOM 0 HB THR A 19 -7.638 -8.900 5.303 1.00 45.10 H new ATOM 0 HG1 THR A 19 -9.101 -10.286 6.547 1.00 64.23 H new ATOM 0 HG21 THR A 19 -8.769 -10.821 4.232 1.00 43.31 H new ATOM 0 HG22 THR A 19 -7.143 -10.546 3.562 1.00 43.31 H new ATOM 0 HG23 THR A 19 -7.419 -11.877 4.711 1.00 43.31 H new ATOM 296 N VAL A 20 -4.262 -10.175 4.122 1.00 2.34 N ATOM 297 CA VAL A 20 -3.474 -9.753 2.940 1.00 53.32 C ATOM 298 C VAL A 20 -4.431 -9.292 1.815 1.00 64.12 C ATOM 299 O VAL A 20 -5.418 -9.978 1.504 1.00 33.42 O ATOM 300 CB VAL A 20 -2.449 -10.853 2.402 1.00 50.12 C ATOM 301 CG1 VAL A 20 -1.369 -11.196 3.461 1.00 20.35 C ATOM 302 CG2 VAL A 20 -3.149 -12.140 1.878 1.00 11.00 C ATOM 0 H VAL A 20 -4.157 -11.162 4.358 1.00 2.34 H new ATOM 0 HA VAL A 20 -2.849 -8.922 3.268 1.00 53.32 H new ATOM 0 HB VAL A 20 -1.952 -10.401 1.544 1.00 50.12 H new ATOM 0 HG11 VAL A 20 -0.690 -11.948 3.058 1.00 20.35 H new ATOM 0 HG12 VAL A 20 -0.807 -10.297 3.712 1.00 20.35 H new ATOM 0 HG13 VAL A 20 -1.850 -11.585 4.358 1.00 20.35 H new ATOM 0 HG21 VAL A 20 -2.397 -12.846 1.527 1.00 11.00 H new ATOM 0 HG22 VAL A 20 -3.726 -12.594 2.684 1.00 11.00 H new ATOM 0 HG23 VAL A 20 -3.816 -11.882 1.055 1.00 11.00 H new ATOM 312 N VAL A 21 -4.161 -8.099 1.264 1.00 72.41 N ATOM 313 CA VAL A 21 -5.003 -7.471 0.230 1.00 22.51 C ATOM 314 C VAL A 21 -4.624 -8.005 -1.161 1.00 42.32 C ATOM 315 O VAL A 21 -3.434 -8.048 -1.514 1.00 11.51 O ATOM 316 CB VAL A 21 -4.899 -5.903 0.310 1.00 34.35 C ATOM 317 CG1 VAL A 21 -5.632 -5.203 -0.856 1.00 11.45 C ATOM 318 CG2 VAL A 21 -5.449 -5.413 1.672 1.00 71.45 C ATOM 0 H VAL A 21 -3.349 -7.539 1.523 1.00 72.41 H new ATOM 0 HA VAL A 21 -6.045 -7.734 0.410 1.00 22.51 H new ATOM 0 HB VAL A 21 -3.846 -5.636 0.223 1.00 34.35 H new ATOM 0 HG11 VAL A 21 -5.530 -4.123 -0.754 1.00 11.45 H new ATOM 0 HG12 VAL A 21 -5.196 -5.521 -1.803 1.00 11.45 H new ATOM 0 HG13 VAL A 21 -6.688 -5.471 -0.835 1.00 11.45 H new ATOM 0 HG21 VAL A 21 -5.376 -4.327 1.724 1.00 71.45 H new ATOM 0 HG22 VAL A 21 -6.493 -5.711 1.772 1.00 71.45 H new ATOM 0 HG23 VAL A 21 -4.866 -5.855 2.480 1.00 71.45 H new ATOM 328 N GLY A 22 -5.658 -8.423 -1.921 1.00 63.12 N ATOM 329 CA GLY A 22 -5.484 -9.072 -3.210 1.00 14.40 C ATOM 330 C GLY A 22 -4.819 -8.181 -4.259 1.00 45.22 C ATOM 331 O GLY A 22 -5.206 -7.018 -4.422 1.00 22.44 O ATOM 0 H GLY A 22 -6.634 -8.313 -1.645 1.00 63.12 H new ATOM 0 HA2 GLY A 22 -4.883 -9.972 -3.076 1.00 14.40 H new ATOM 0 HA3 GLY A 22 -6.458 -9.391 -3.581 1.00 14.40 H new ATOM 335 N LEU A 23 -3.833 -8.749 -4.978 1.00 11.54 N ATOM 336 CA LEU A 23 -3.106 -8.077 -6.080 1.00 61.12 C ATOM 337 C LEU A 23 -4.098 -7.590 -7.166 1.00 11.22 C ATOM 338 O LEU A 23 -3.908 -6.525 -7.760 1.00 0.41 O ATOM 339 CB LEU A 23 -2.033 -9.067 -6.645 1.00 31.01 C ATOM 340 CG LEU A 23 -1.013 -8.527 -7.732 1.00 63.51 C ATOM 341 CD1 LEU A 23 0.354 -9.259 -7.647 1.00 5.13 C ATOM 342 CD2 LEU A 23 -1.579 -8.630 -9.174 1.00 40.11 C ATOM 0 H LEU A 23 -3.511 -9.702 -4.810 1.00 11.54 H new ATOM 0 HA LEU A 23 -2.593 -7.188 -5.714 1.00 61.12 H new ATOM 0 HB2 LEU A 23 -1.453 -9.445 -5.803 1.00 31.01 H new ATOM 0 HB3 LEU A 23 -2.560 -9.918 -7.077 1.00 31.01 H new ATOM 0 HG LEU A 23 -0.860 -7.472 -7.506 1.00 63.51 H new ATOM 0 HD11 LEU A 23 1.027 -8.862 -8.407 1.00 5.13 H new ATOM 0 HD12 LEU A 23 0.789 -9.103 -6.660 1.00 5.13 H new ATOM 0 HD13 LEU A 23 0.206 -10.326 -7.814 1.00 5.13 H new ATOM 0 HD21 LEU A 23 -0.843 -8.248 -9.882 1.00 40.11 H new ATOM 0 HD22 LEU A 23 -1.798 -9.672 -9.405 1.00 40.11 H new ATOM 0 HD23 LEU A 23 -2.494 -8.042 -9.249 1.00 40.11 H new ATOM 354 N ASN A 24 -5.178 -8.372 -7.354 1.00 2.42 N ATOM 355 CA ASN A 24 -6.262 -8.073 -8.306 1.00 41.14 C ATOM 356 C ASN A 24 -7.002 -6.773 -7.944 1.00 41.01 C ATOM 357 O ASN A 24 -7.444 -6.041 -8.839 1.00 20.14 O ATOM 358 CB ASN A 24 -7.256 -9.266 -8.349 1.00 21.23 C ATOM 359 CG ASN A 24 -8.445 -9.042 -9.289 1.00 23.25 C ATOM 360 OD1 ASN A 24 -9.510 -8.568 -8.878 1.00 3.24 O ATOM 361 ND2 ASN A 24 -8.266 -9.355 -10.561 1.00 54.15 N ATOM 0 H ASN A 24 -5.323 -9.242 -6.841 1.00 2.42 H new ATOM 0 HA ASN A 24 -5.818 -7.927 -9.291 1.00 41.14 H new ATOM 0 HB2 ASN A 24 -6.721 -10.163 -8.662 1.00 21.23 H new ATOM 0 HB3 ASN A 24 -7.630 -9.453 -7.342 1.00 21.23 H new ATOM 0 HD21 ASN A 24 -9.019 -9.207 -11.233 1.00 54.15 H new ATOM 0 HD22 ASN A 24 -7.375 -9.745 -10.870 1.00 54.15 H new ATOM 368 N ILE A 25 -7.144 -6.482 -6.629 1.00 54.21 N ATOM 369 CA ILE A 25 -7.909 -5.301 -6.169 1.00 40.23 C ATOM 370 C ILE A 25 -6.994 -4.105 -5.856 1.00 40.40 C ATOM 371 O ILE A 25 -7.505 -3.021 -5.583 1.00 24.30 O ATOM 372 CB ILE A 25 -8.881 -5.612 -4.957 1.00 64.51 C ATOM 373 CG1 ILE A 25 -8.111 -5.880 -3.627 1.00 3.45 C ATOM 374 CG2 ILE A 25 -9.817 -6.802 -5.299 1.00 0.32 C ATOM 375 CD1 ILE A 25 -9.004 -6.024 -2.400 1.00 62.34 C ATOM 0 H ILE A 25 -6.744 -7.042 -5.877 1.00 54.21 H new ATOM 0 HA ILE A 25 -8.546 -5.024 -7.009 1.00 40.23 H new ATOM 0 HB ILE A 25 -9.487 -4.720 -4.797 1.00 64.51 H new ATOM 0 HG12 ILE A 25 -7.521 -6.789 -3.740 1.00 3.45 H new ATOM 0 HG13 ILE A 25 -7.409 -5.063 -3.457 1.00 3.45 H new ATOM 0 HG21 ILE A 25 -10.477 -7.000 -4.454 1.00 0.32 H new ATOM 0 HG22 ILE A 25 -10.415 -6.554 -6.176 1.00 0.32 H new ATOM 0 HG23 ILE A 25 -9.218 -7.688 -5.507 1.00 0.32 H new ATOM 0 HD11 ILE A 25 -8.387 -6.208 -1.521 1.00 62.34 H new ATOM 0 HD12 ILE A 25 -9.576 -5.107 -2.257 1.00 62.34 H new ATOM 0 HD13 ILE A 25 -9.689 -6.860 -2.544 1.00 62.34 H new ATOM 387 N ILE A 26 -5.649 -4.292 -5.912 1.00 3.12 N ATOM 388 CA ILE A 26 -4.692 -3.162 -5.820 1.00 34.23 C ATOM 389 C ILE A 26 -4.880 -2.267 -7.066 1.00 61.21 C ATOM 390 O ILE A 26 -4.462 -2.631 -8.174 1.00 5.53 O ATOM 391 CB ILE A 26 -3.182 -3.645 -5.728 1.00 23.32 C ATOM 392 CG1 ILE A 26 -2.935 -4.564 -4.484 1.00 51.43 C ATOM 393 CG2 ILE A 26 -2.192 -2.443 -5.724 1.00 71.35 C ATOM 394 CD1 ILE A 26 -3.095 -3.899 -3.127 1.00 41.44 C ATOM 0 H ILE A 26 -5.208 -5.206 -6.019 1.00 3.12 H new ATOM 0 HA ILE A 26 -4.900 -2.611 -4.903 1.00 34.23 H new ATOM 0 HB ILE A 26 -2.991 -4.238 -6.623 1.00 23.32 H new ATOM 0 HG12 ILE A 26 -3.623 -5.408 -4.537 1.00 51.43 H new ATOM 0 HG13 ILE A 26 -1.926 -4.971 -4.551 1.00 51.43 H new ATOM 0 HG21 ILE A 26 -1.169 -2.814 -5.660 1.00 71.35 H new ATOM 0 HG22 ILE A 26 -2.313 -1.869 -6.643 1.00 71.35 H new ATOM 0 HG23 ILE A 26 -2.400 -1.803 -4.866 1.00 71.35 H new ATOM 0 HD11 ILE A 26 -2.901 -4.627 -2.340 1.00 41.44 H new ATOM 0 HD12 ILE A 26 -2.388 -3.074 -3.040 1.00 41.44 H new ATOM 0 HD13 ILE A 26 -4.111 -3.518 -3.026 1.00 41.44 H new ATOM 406 N ASP A 27 -5.551 -1.120 -6.872 1.00 4.44 N ATOM 407 CA ASP A 27 -5.846 -0.165 -7.950 1.00 3.13 C ATOM 408 C ASP A 27 -4.665 0.781 -8.133 1.00 4.53 C ATOM 409 O ASP A 27 -4.118 0.903 -9.240 1.00 63.15 O ATOM 410 CB ASP A 27 -7.139 0.630 -7.625 1.00 34.54 C ATOM 411 CG ASP A 27 -7.454 1.750 -8.637 1.00 2.33 C ATOM 412 OD1 ASP A 27 -7.176 2.932 -8.344 1.00 40.45 O ATOM 413 OD2 ASP A 27 -7.970 1.457 -9.731 1.00 24.32 O ATOM 0 H ASP A 27 -5.905 -0.829 -5.961 1.00 4.44 H new ATOM 0 HA ASP A 27 -6.007 -0.711 -8.880 1.00 3.13 H new ATOM 0 HB2 ASP A 27 -7.980 -0.062 -7.590 1.00 34.54 H new ATOM 0 HB3 ASP A 27 -7.045 1.068 -6.631 1.00 34.54 H new ATOM 418 N ARG A 28 -4.267 1.445 -7.035 1.00 2.03 N ATOM 419 CA ARG A 28 -3.191 2.447 -7.076 1.00 65.33 C ATOM 420 C ARG A 28 -2.433 2.477 -5.743 1.00 22.14 C ATOM 421 O ARG A 28 -3.034 2.336 -4.675 1.00 42.20 O ATOM 422 CB ARG A 28 -3.781 3.843 -7.411 1.00 34.01 C ATOM 423 CG ARG A 28 -2.731 4.916 -7.785 1.00 72.12 C ATOM 424 CD ARG A 28 -3.372 6.250 -8.214 1.00 31.44 C ATOM 425 NE ARG A 28 -4.300 6.083 -9.345 1.00 54.23 N ATOM 426 CZ ARG A 28 -4.851 7.080 -10.057 1.00 3.32 C ATOM 427 NH1 ARG A 28 -4.576 8.356 -9.779 1.00 44.14 N ATOM 428 NH2 ARG A 28 -5.690 6.789 -11.039 1.00 51.31 N ATOM 0 H ARG A 28 -4.674 1.306 -6.110 1.00 2.03 H new ATOM 0 HA ARG A 28 -2.482 2.174 -7.858 1.00 65.33 H new ATOM 0 HB2 ARG A 28 -4.483 3.737 -8.238 1.00 34.01 H new ATOM 0 HB3 ARG A 28 -4.352 4.197 -6.552 1.00 34.01 H new ATOM 0 HG2 ARG A 28 -2.076 5.090 -6.932 1.00 72.12 H new ATOM 0 HG3 ARG A 28 -2.106 4.540 -8.595 1.00 72.12 H new ATOM 0 HD2 ARG A 28 -3.907 6.683 -7.368 1.00 31.44 H new ATOM 0 HD3 ARG A 28 -2.588 6.955 -8.490 1.00 31.44 H new ATOM 0 HE ARG A 28 -4.545 5.129 -9.610 1.00 54.23 H new ATOM 0 HH11 ARG A 28 -3.939 8.586 -9.016 1.00 44.14 H new ATOM 0 HH12 ARG A 28 -5.003 9.101 -10.329 1.00 44.14 H new ATOM 0 HH21 ARG A 28 -5.912 5.816 -11.248 1.00 51.31 H new ATOM 0 HH22 ARG A 28 -6.114 7.538 -11.586 1.00 51.31 H new ATOM 442 N ILE A 29 -1.115 2.687 -5.835 1.00 51.44 N ATOM 443 CA ILE A 29 -0.204 2.749 -4.685 1.00 23.25 C ATOM 444 C ILE A 29 0.230 4.212 -4.479 1.00 71.32 C ATOM 445 O ILE A 29 0.813 4.824 -5.379 1.00 10.31 O ATOM 446 CB ILE A 29 1.062 1.833 -4.938 1.00 32.24 C ATOM 447 CG1 ILE A 29 0.634 0.333 -5.091 1.00 0.32 C ATOM 448 CG2 ILE A 29 2.131 2.005 -3.831 1.00 25.34 C ATOM 449 CD1 ILE A 29 1.769 -0.645 -5.392 1.00 54.21 C ATOM 0 H ILE A 29 -0.642 2.821 -6.729 1.00 51.44 H new ATOM 0 HA ILE A 29 -0.713 2.386 -3.792 1.00 23.25 H new ATOM 0 HB ILE A 29 1.522 2.154 -5.872 1.00 32.24 H new ATOM 0 HG12 ILE A 29 0.140 0.018 -4.172 1.00 0.32 H new ATOM 0 HG13 ILE A 29 -0.104 0.263 -5.890 1.00 0.32 H new ATOM 0 HG21 ILE A 29 2.982 1.358 -4.044 1.00 25.34 H new ATOM 0 HG22 ILE A 29 2.462 3.043 -3.803 1.00 25.34 H new ATOM 0 HG23 ILE A 29 1.702 1.735 -2.866 1.00 25.34 H new ATOM 0 HD11 ILE A 29 1.366 -1.654 -5.479 1.00 54.21 H new ATOM 0 HD12 ILE A 29 2.252 -0.365 -6.328 1.00 54.21 H new ATOM 0 HD13 ILE A 29 2.500 -0.614 -4.584 1.00 54.21 H new ATOM 461 N GLN A 30 -0.104 4.772 -3.311 1.00 11.32 N ATOM 462 CA GLN A 30 0.360 6.104 -2.881 1.00 14.34 C ATOM 463 C GLN A 30 1.418 5.908 -1.784 1.00 74.10 C ATOM 464 O GLN A 30 1.327 4.972 -0.991 1.00 2.25 O ATOM 465 CB GLN A 30 -0.844 6.942 -2.363 1.00 63.31 C ATOM 466 CG GLN A 30 -0.538 8.413 -2.006 1.00 41.42 C ATOM 467 CD GLN A 30 -1.776 9.188 -1.532 1.00 54.23 C ATOM 468 OE1 GLN A 30 -2.709 8.618 -0.957 1.00 73.11 O ATOM 469 NE2 GLN A 30 -1.791 10.495 -1.757 1.00 63.03 N ATOM 0 H GLN A 30 -0.708 4.313 -2.629 1.00 11.32 H new ATOM 0 HA GLN A 30 0.802 6.648 -3.716 1.00 14.34 H new ATOM 0 HB2 GLN A 30 -1.625 6.928 -3.123 1.00 63.31 H new ATOM 0 HB3 GLN A 30 -1.250 6.451 -1.479 1.00 63.31 H new ATOM 0 HG2 GLN A 30 0.222 8.441 -1.225 1.00 41.42 H new ATOM 0 HG3 GLN A 30 -0.116 8.912 -2.878 1.00 41.42 H new ATOM 0 HE21 GLN A 30 -1.007 10.939 -2.234 1.00 63.03 H new ATOM 0 HE22 GLN A 30 -2.587 11.056 -1.453 1.00 63.03 H new ATOM 478 N VAL A 31 2.439 6.769 -1.773 1.00 61.11 N ATOM 479 CA VAL A 31 3.512 6.757 -0.762 1.00 41.33 C ATOM 480 C VAL A 31 3.505 8.113 -0.040 1.00 12.44 C ATOM 481 O VAL A 31 3.548 9.150 -0.709 1.00 52.43 O ATOM 482 CB VAL A 31 4.927 6.518 -1.432 1.00 31.13 C ATOM 483 CG1 VAL A 31 6.074 6.517 -0.384 1.00 51.51 C ATOM 484 CG2 VAL A 31 4.943 5.212 -2.272 1.00 62.31 C ATOM 0 H VAL A 31 2.550 7.504 -2.471 1.00 61.11 H new ATOM 0 HA VAL A 31 3.335 5.943 -0.059 1.00 41.33 H new ATOM 0 HB VAL A 31 5.103 7.356 -2.107 1.00 31.13 H new ATOM 0 HG11 VAL A 31 7.026 6.350 -0.887 1.00 51.51 H new ATOM 0 HG12 VAL A 31 6.099 7.478 0.129 1.00 51.51 H new ATOM 0 HG13 VAL A 31 5.903 5.722 0.342 1.00 51.51 H new ATOM 0 HG21 VAL A 31 5.929 5.078 -2.718 1.00 62.31 H new ATOM 0 HG22 VAL A 31 4.718 4.362 -1.628 1.00 62.31 H new ATOM 0 HG23 VAL A 31 4.194 5.278 -3.061 1.00 62.31 H new ATOM 494 N THR A 32 3.400 8.115 1.305 1.00 1.25 N ATOM 495 CA THR A 32 3.599 9.328 2.110 1.00 24.12 C ATOM 496 C THR A 32 5.109 9.437 2.455 1.00 3.13 C ATOM 497 O THR A 32 5.631 8.563 3.182 1.00 15.21 O ATOM 498 CB THR A 32 2.767 9.305 3.432 1.00 22.24 C ATOM 499 OG1 THR A 32 1.416 8.888 3.176 1.00 21.31 O ATOM 500 CG2 THR A 32 2.745 10.679 4.126 1.00 22.43 C ATOM 0 H THR A 32 3.178 7.285 1.854 1.00 1.25 H new ATOM 0 HA THR A 32 3.260 10.186 1.530 1.00 24.12 H new ATOM 0 HB THR A 32 3.255 8.591 4.096 1.00 22.24 H new ATOM 0 HG1 THR A 32 0.912 8.878 4.016 1.00 21.31 H new ATOM 0 HG21 THR A 32 2.155 10.615 5.040 1.00 22.43 H new ATOM 0 HG22 THR A 32 3.764 10.979 4.371 1.00 22.43 H new ATOM 0 HG23 THR A 32 2.300 11.417 3.458 1.00 22.43 H new ATOM 508 N PRO A 33 5.844 10.452 1.883 1.00 11.23 N ATOM 509 CA PRO A 33 7.266 10.701 2.216 1.00 74.24 C ATOM 510 C PRO A 33 7.439 11.330 3.626 1.00 52.12 C ATOM 511 O PRO A 33 6.539 12.039 4.105 1.00 70.33 O ATOM 512 CB PRO A 33 7.746 11.680 1.092 1.00 21.42 C ATOM 513 CG PRO A 33 6.640 11.691 0.070 1.00 0.31 C ATOM 514 CD PRO A 33 5.377 11.401 0.841 1.00 24.25 C ATOM 0 HA PRO A 33 7.846 9.779 2.253 1.00 74.24 H new ATOM 0 HB2 PRO A 33 7.922 12.679 1.491 1.00 21.42 H new ATOM 0 HB3 PRO A 33 8.684 11.342 0.652 1.00 21.42 H new ATOM 0 HG2 PRO A 33 6.580 12.656 -0.433 1.00 0.31 H new ATOM 0 HG3 PRO A 33 6.811 10.940 -0.701 1.00 0.31 H new ATOM 0 HD2 PRO A 33 4.952 12.305 1.277 1.00 24.25 H new ATOM 0 HD3 PRO A 33 4.607 10.961 0.207 1.00 24.25 H new ATOM 522 N PRO A 34 8.605 11.083 4.318 1.00 60.21 N ATOM 523 CA PRO A 34 8.876 11.672 5.650 1.00 43.34 C ATOM 524 C PRO A 34 9.241 13.179 5.561 1.00 14.21 C ATOM 525 O PRO A 34 9.663 13.667 4.503 1.00 11.32 O ATOM 526 CB PRO A 34 10.068 10.819 6.161 1.00 61.21 C ATOM 527 CG PRO A 34 10.813 10.431 4.911 1.00 12.35 C ATOM 528 CD PRO A 34 9.735 10.218 3.854 1.00 31.44 C ATOM 0 HA PRO A 34 8.010 11.648 6.312 1.00 43.34 H new ATOM 0 HB2 PRO A 34 10.702 11.389 6.841 1.00 61.21 H new ATOM 0 HB3 PRO A 34 9.723 9.941 6.707 1.00 61.21 H new ATOM 0 HG2 PRO A 34 11.511 11.212 4.610 1.00 12.35 H new ATOM 0 HG3 PRO A 34 11.397 9.524 5.066 1.00 12.35 H new ATOM 0 HD2 PRO A 34 10.083 10.511 2.863 1.00 31.44 H new ATOM 0 HD3 PRO A 34 9.438 9.171 3.791 1.00 31.44 H new ATOM 536 N GLY A 35 9.061 13.910 6.680 1.00 30.10 N ATOM 537 CA GLY A 35 9.368 15.345 6.745 1.00 73.11 C ATOM 538 C GLY A 35 8.189 16.245 6.367 1.00 43.02 C ATOM 539 O GLY A 35 8.185 17.436 6.720 1.00 42.35 O ATOM 0 H GLY A 35 8.702 13.523 7.553 1.00 30.10 H new ATOM 0 HA2 GLY A 35 9.693 15.592 7.756 1.00 73.11 H new ATOM 0 HA3 GLY A 35 10.205 15.559 6.080 1.00 73.11 H new ATOM 543 N ASN A 36 7.184 15.685 5.661 1.00 40.11 N ATOM 544 CA ASN A 36 5.991 16.428 5.199 1.00 63.35 C ATOM 545 C ASN A 36 4.948 16.501 6.333 1.00 71.42 C ATOM 546 O ASN A 36 3.881 15.869 6.274 1.00 60.22 O ATOM 547 CB ASN A 36 5.400 15.750 3.927 1.00 4.42 C ATOM 548 CG ASN A 36 6.353 15.738 2.727 1.00 73.34 C ATOM 549 OD1 ASN A 36 7.187 16.633 2.561 1.00 41.31 O ATOM 550 ND2 ASN A 36 6.223 14.738 1.869 1.00 21.13 N ATOM 0 H ASN A 36 7.177 14.701 5.394 1.00 40.11 H new ATOM 0 HA ASN A 36 6.276 17.446 4.935 1.00 63.35 H new ATOM 0 HB2 ASN A 36 5.125 14.724 4.170 1.00 4.42 H new ATOM 0 HB3 ASN A 36 4.483 16.268 3.645 1.00 4.42 H new ATOM 0 HD21 ASN A 36 6.821 14.693 1.044 1.00 21.13 H new ATOM 0 HD22 ASN A 36 5.525 14.013 2.033 1.00 21.13 H new ATOM 557 N GLY A 37 5.314 17.228 7.412 1.00 4.32 N ATOM 558 CA GLY A 37 4.494 17.340 8.630 1.00 41.30 C ATOM 559 C GLY A 37 4.590 16.120 9.557 1.00 0.45 C ATOM 560 O GLY A 37 4.238 16.207 10.738 1.00 34.40 O ATOM 0 H GLY A 37 6.188 17.752 7.459 1.00 4.32 H new ATOM 0 HA2 GLY A 37 4.800 18.229 9.182 1.00 41.30 H new ATOM 0 HA3 GLY A 37 3.452 17.486 8.343 1.00 41.30 H new ATOM 564 N CYS A 38 5.069 14.981 9.013 1.00 53.34 N ATOM 565 CA CYS A 38 5.153 13.691 9.714 1.00 70.41 C ATOM 566 C CYS A 38 6.486 13.014 9.338 1.00 40.32 C ATOM 567 O CYS A 38 6.781 12.889 8.141 1.00 33.22 O ATOM 568 CB CYS A 38 3.942 12.805 9.314 1.00 21.20 C ATOM 569 SG CYS A 38 3.908 11.156 10.088 1.00 65.30 S ATOM 0 H CYS A 38 5.414 14.936 8.054 1.00 53.34 H new ATOM 0 HA CYS A 38 5.122 13.837 10.794 1.00 70.41 H new ATOM 0 HB2 CYS A 38 3.024 13.331 9.574 1.00 21.20 H new ATOM 0 HB3 CYS A 38 3.943 12.682 8.231 1.00 21.20 H new ATOM 0 HG CYS A 38 2.855 10.509 9.684 1.00 65.30 H new ATOM 574 N PRO A 39 7.313 12.539 10.326 1.00 53.41 N ATOM 575 CA PRO A 39 8.639 11.931 10.048 1.00 62.12 C ATOM 576 C PRO A 39 8.548 10.412 9.738 1.00 55.52 C ATOM 577 O PRO A 39 9.474 9.654 10.037 1.00 4.22 O ATOM 578 CB PRO A 39 9.389 12.206 11.375 1.00 52.31 C ATOM 579 CG PRO A 39 8.329 12.065 12.440 1.00 32.45 C ATOM 580 CD PRO A 39 7.025 12.545 11.799 1.00 23.43 C ATOM 0 HA PRO A 39 9.128 12.340 9.164 1.00 62.12 H new ATOM 0 HB2 PRO A 39 10.202 11.496 11.527 1.00 52.31 H new ATOM 0 HB3 PRO A 39 9.831 13.203 11.383 1.00 52.31 H new ATOM 0 HG2 PRO A 39 8.244 11.030 12.772 1.00 32.45 H new ATOM 0 HG3 PRO A 39 8.576 12.662 13.318 1.00 32.45 H new ATOM 0 HD2 PRO A 39 6.194 11.884 12.045 1.00 23.43 H new ATOM 0 HD3 PRO A 39 6.753 13.541 12.147 1.00 23.43 H new ATOM 588 N LYS A 40 7.439 9.987 9.102 1.00 55.45 N ATOM 589 CA LYS A 40 7.136 8.565 8.853 1.00 63.13 C ATOM 590 C LYS A 40 6.980 8.296 7.346 1.00 43.13 C ATOM 591 O LYS A 40 6.230 8.997 6.655 1.00 3.43 O ATOM 592 CB LYS A 40 5.838 8.164 9.613 1.00 61.23 C ATOM 593 CG LYS A 40 5.960 8.208 11.156 1.00 63.42 C ATOM 594 CD LYS A 40 7.025 7.224 11.699 1.00 13.21 C ATOM 595 CE LYS A 40 7.095 7.208 13.239 1.00 12.13 C ATOM 596 NZ LYS A 40 5.797 6.834 13.872 1.00 42.25 N ATOM 0 H LYS A 40 6.726 10.623 8.745 1.00 55.45 H new ATOM 0 HA LYS A 40 7.966 7.961 9.219 1.00 63.13 H new ATOM 0 HB2 LYS A 40 5.031 8.829 9.305 1.00 61.23 H new ATOM 0 HB3 LYS A 40 5.552 7.156 9.312 1.00 61.23 H new ATOM 0 HG2 LYS A 40 6.215 9.221 11.468 1.00 63.42 H new ATOM 0 HG3 LYS A 40 4.993 7.972 11.600 1.00 63.42 H new ATOM 0 HD2 LYS A 40 6.801 6.219 11.340 1.00 13.21 H new ATOM 0 HD3 LYS A 40 8.002 7.496 11.298 1.00 13.21 H new ATOM 0 HE2 LYS A 40 7.865 6.504 13.556 1.00 12.13 H new ATOM 0 HE3 LYS A 40 7.397 8.193 13.595 1.00 12.13 H new ATOM 0 HZ1 LYS A 40 5.937 6.690 14.892 1.00 42.25 H new ATOM 0 HZ2 LYS A 40 5.105 7.596 13.721 1.00 42.25 H new ATOM 0 HZ3 LYS A 40 5.443 5.955 13.444 1.00 42.25 H new ATOM 610 N THR A 41 7.740 7.303 6.854 1.00 31.23 N ATOM 611 CA THR A 41 7.601 6.768 5.495 1.00 42.41 C ATOM 612 C THR A 41 6.561 5.629 5.510 1.00 23.33 C ATOM 613 O THR A 41 6.738 4.642 6.237 1.00 24.00 O ATOM 614 CB THR A 41 8.972 6.222 4.973 1.00 75.12 C ATOM 615 OG1 THR A 41 9.993 7.216 5.170 1.00 44.21 O ATOM 616 CG2 THR A 41 8.908 5.826 3.479 1.00 32.10 C ATOM 0 H THR A 41 8.474 6.847 7.396 1.00 31.23 H new ATOM 0 HA THR A 41 7.274 7.566 4.829 1.00 42.41 H new ATOM 0 HB THR A 41 9.210 5.323 5.541 1.00 75.12 H new ATOM 0 HG1 THR A 41 10.851 6.872 4.844 1.00 44.21 H new ATOM 0 HG21 THR A 41 9.881 5.453 3.160 1.00 32.10 H new ATOM 0 HG22 THR A 41 8.157 5.048 3.341 1.00 32.10 H new ATOM 0 HG23 THR A 41 8.640 6.698 2.883 1.00 32.10 H new ATOM 624 N GLU A 42 5.490 5.769 4.717 1.00 10.40 N ATOM 625 CA GLU A 42 4.410 4.758 4.642 1.00 1.45 C ATOM 626 C GLU A 42 3.864 4.657 3.216 1.00 13.20 C ATOM 627 O GLU A 42 4.112 5.521 2.373 1.00 31.42 O ATOM 628 CB GLU A 42 3.278 5.094 5.657 1.00 65.34 C ATOM 629 CG GLU A 42 2.759 6.535 5.561 1.00 4.22 C ATOM 630 CD GLU A 42 1.748 6.916 6.650 1.00 43.11 C ATOM 631 OE1 GLU A 42 0.589 7.244 6.325 1.00 40.52 O ATOM 632 OE2 GLU A 42 2.128 6.895 7.841 1.00 32.23 O ATOM 0 H GLU A 42 5.342 6.577 4.112 1.00 10.40 H new ATOM 0 HA GLU A 42 4.824 3.786 4.910 1.00 1.45 H new ATOM 0 HB2 GLU A 42 2.446 4.408 5.497 1.00 65.34 H new ATOM 0 HB3 GLU A 42 3.647 4.918 6.668 1.00 65.34 H new ATOM 0 HG2 GLU A 42 3.607 7.218 5.614 1.00 4.22 H new ATOM 0 HG3 GLU A 42 2.295 6.677 4.585 1.00 4.22 H new ATOM 639 N VAL A 43 3.145 3.560 2.964 1.00 5.22 N ATOM 640 CA VAL A 43 2.542 3.241 1.668 1.00 75.42 C ATOM 641 C VAL A 43 1.019 3.094 1.866 1.00 23.44 C ATOM 642 O VAL A 43 0.543 2.102 2.430 1.00 14.54 O ATOM 643 CB VAL A 43 3.151 1.919 1.070 1.00 60.35 C ATOM 644 CG1 VAL A 43 2.497 1.563 -0.277 1.00 14.31 C ATOM 645 CG2 VAL A 43 4.688 2.023 0.920 1.00 73.54 C ATOM 0 H VAL A 43 2.962 2.851 3.674 1.00 5.22 H new ATOM 0 HA VAL A 43 2.753 4.043 0.960 1.00 75.42 H new ATOM 0 HB VAL A 43 2.936 1.115 1.774 1.00 60.35 H new ATOM 0 HG11 VAL A 43 2.939 0.645 -0.665 1.00 14.31 H new ATOM 0 HG12 VAL A 43 1.426 1.418 -0.135 1.00 14.31 H new ATOM 0 HG13 VAL A 43 2.662 2.373 -0.987 1.00 14.31 H new ATOM 0 HG21 VAL A 43 5.077 1.093 0.504 1.00 73.54 H new ATOM 0 HG22 VAL A 43 4.933 2.849 0.253 1.00 73.54 H new ATOM 0 HG23 VAL A 43 5.138 2.200 1.897 1.00 73.54 H new ATOM 655 N VAL A 44 0.284 4.123 1.435 1.00 11.10 N ATOM 656 CA VAL A 44 -1.176 4.202 1.533 1.00 24.03 C ATOM 657 C VAL A 44 -1.775 3.720 0.195 1.00 34.22 C ATOM 658 O VAL A 44 -1.656 4.409 -0.816 1.00 71.53 O ATOM 659 CB VAL A 44 -1.586 5.695 1.827 1.00 43.34 C ATOM 660 CG1 VAL A 44 -3.115 5.871 1.962 1.00 20.52 C ATOM 661 CG2 VAL A 44 -0.847 6.232 3.080 1.00 31.34 C ATOM 0 H VAL A 44 0.699 4.945 0.997 1.00 11.10 H new ATOM 0 HA VAL A 44 -1.552 3.574 2.341 1.00 24.03 H new ATOM 0 HB VAL A 44 -1.279 6.287 0.965 1.00 43.34 H new ATOM 0 HG11 VAL A 44 -3.344 6.917 2.164 1.00 20.52 H new ATOM 0 HG12 VAL A 44 -3.600 5.566 1.035 1.00 20.52 H new ATOM 0 HG13 VAL A 44 -3.481 5.254 2.783 1.00 20.52 H new ATOM 0 HG21 VAL A 44 -1.145 7.264 3.264 1.00 31.34 H new ATOM 0 HG22 VAL A 44 -1.105 5.620 3.945 1.00 31.34 H new ATOM 0 HG23 VAL A 44 0.229 6.190 2.914 1.00 31.34 H new ATOM 671 N ILE A 45 -2.407 2.536 0.168 1.00 75.02 N ATOM 672 CA ILE A 45 -2.902 1.937 -1.093 1.00 51.22 C ATOM 673 C ILE A 45 -4.434 2.009 -1.154 1.00 10.22 C ATOM 674 O ILE A 45 -5.123 1.715 -0.174 1.00 12.34 O ATOM 675 CB ILE A 45 -2.407 0.456 -1.277 1.00 1.12 C ATOM 676 CG1 ILE A 45 -0.848 0.418 -1.280 1.00 14.05 C ATOM 677 CG2 ILE A 45 -2.987 -0.195 -2.562 1.00 41.43 C ATOM 678 CD1 ILE A 45 -0.231 -0.964 -1.391 1.00 43.13 C ATOM 0 H ILE A 45 -2.589 1.972 0.998 1.00 75.02 H new ATOM 0 HA ILE A 45 -2.488 2.519 -1.917 1.00 51.22 H new ATOM 0 HB ILE A 45 -2.775 -0.132 -0.436 1.00 1.12 H new ATOM 0 HG12 ILE A 45 -0.488 1.026 -2.110 1.00 14.05 H new ATOM 0 HG13 ILE A 45 -0.488 0.885 -0.363 1.00 14.05 H new ATOM 0 HG21 ILE A 45 -2.619 -1.217 -2.650 1.00 41.43 H new ATOM 0 HG22 ILE A 45 -4.075 -0.204 -2.506 1.00 41.43 H new ATOM 0 HG23 ILE A 45 -2.674 0.379 -3.434 1.00 41.43 H new ATOM 0 HD11 ILE A 45 0.856 -0.879 -1.384 1.00 43.13 H new ATOM 0 HD12 ILE A 45 -0.552 -1.575 -0.547 1.00 43.13 H new ATOM 0 HD13 ILE A 45 -0.552 -1.432 -2.321 1.00 43.13 H new ATOM 690 N TRP A 46 -4.936 2.427 -2.318 1.00 15.11 N ATOM 691 CA TRP A 46 -6.360 2.533 -2.622 1.00 3.13 C ATOM 692 C TRP A 46 -6.745 1.325 -3.486 1.00 10.40 C ATOM 693 O TRP A 46 -6.100 1.069 -4.523 1.00 52.43 O ATOM 694 CB TRP A 46 -6.612 3.863 -3.381 1.00 1.30 C ATOM 695 CG TRP A 46 -6.271 5.092 -2.559 1.00 60.33 C ATOM 696 CD1 TRP A 46 -5.021 5.605 -2.310 1.00 24.13 C ATOM 697 CD2 TRP A 46 -7.198 5.967 -1.900 1.00 75.40 C ATOM 698 NE1 TRP A 46 -5.120 6.723 -1.519 1.00 14.51 N ATOM 699 CE2 TRP A 46 -6.446 6.973 -1.263 1.00 43.25 C ATOM 700 CE3 TRP A 46 -8.591 5.993 -1.786 1.00 61.35 C ATOM 701 CZ2 TRP A 46 -7.039 7.987 -0.521 1.00 24.45 C ATOM 702 CZ3 TRP A 46 -9.180 7.006 -1.056 1.00 70.12 C ATOM 703 CH2 TRP A 46 -8.405 7.991 -0.431 1.00 31.44 C ATOM 0 H TRP A 46 -4.342 2.709 -3.098 1.00 15.11 H new ATOM 0 HA TRP A 46 -6.964 2.536 -1.715 1.00 3.13 H new ATOM 0 HB2 TRP A 46 -6.020 3.870 -4.296 1.00 1.30 H new ATOM 0 HB3 TRP A 46 -7.659 3.912 -3.679 1.00 1.30 H new ATOM 0 HD1 TRP A 46 -4.096 5.190 -2.682 1.00 24.13 H new ATOM 0 HE1 TRP A 46 -4.336 7.278 -1.177 1.00 14.51 H new ATOM 0 HE3 TRP A 46 -9.196 5.234 -2.260 1.00 61.35 H new ATOM 0 HZ2 TRP A 46 -6.444 8.745 -0.033 1.00 24.45 H new ATOM 0 HZ3 TRP A 46 -10.256 7.039 -0.965 1.00 70.12 H new ATOM 0 HH2 TRP A 46 -8.895 8.770 0.134 1.00 31.44 H new ATOM 714 N THR A 47 -7.757 0.559 -3.041 1.00 35.02 N ATOM 715 CA THR A 47 -8.255 -0.610 -3.790 1.00 20.43 C ATOM 716 C THR A 47 -9.203 -0.157 -4.922 1.00 13.13 C ATOM 717 O THR A 47 -9.447 1.050 -5.087 1.00 24.31 O ATOM 718 CB THR A 47 -8.991 -1.622 -2.844 1.00 31.41 C ATOM 719 OG1 THR A 47 -10.209 -1.036 -2.361 1.00 35.04 O ATOM 720 CG2 THR A 47 -8.108 -2.051 -1.648 1.00 20.42 C ATOM 0 H THR A 47 -8.248 0.729 -2.163 1.00 35.02 H new ATOM 0 HA THR A 47 -7.395 -1.118 -4.226 1.00 20.43 H new ATOM 0 HB THR A 47 -9.211 -2.516 -3.427 1.00 31.41 H new ATOM 0 HG1 THR A 47 -10.811 -1.743 -2.049 1.00 35.04 H new ATOM 0 HG21 THR A 47 -8.660 -2.752 -1.021 1.00 20.42 H new ATOM 0 HG22 THR A 47 -7.202 -2.531 -2.018 1.00 20.42 H new ATOM 0 HG23 THR A 47 -7.839 -1.173 -1.061 1.00 20.42 H new ATOM 728 N LYS A 48 -9.725 -1.121 -5.710 1.00 61.21 N ATOM 729 CA LYS A 48 -10.734 -0.848 -6.763 1.00 40.43 C ATOM 730 C LYS A 48 -12.030 -0.283 -6.141 1.00 33.42 C ATOM 731 O LYS A 48 -12.750 0.503 -6.764 1.00 35.43 O ATOM 732 CB LYS A 48 -11.044 -2.136 -7.586 1.00 12.50 C ATOM 733 CG LYS A 48 -9.831 -2.709 -8.360 1.00 62.10 C ATOM 734 CD LYS A 48 -10.203 -3.888 -9.301 1.00 41.01 C ATOM 735 CE LYS A 48 -10.855 -5.073 -8.564 1.00 15.41 C ATOM 736 NZ LYS A 48 -11.055 -6.249 -9.452 1.00 41.22 N ATOM 0 H LYS A 48 -9.463 -2.104 -5.638 1.00 61.21 H new ATOM 0 HA LYS A 48 -10.319 -0.102 -7.441 1.00 40.43 H new ATOM 0 HB2 LYS A 48 -11.423 -2.902 -6.909 1.00 12.50 H new ATOM 0 HB3 LYS A 48 -11.841 -1.916 -8.296 1.00 12.50 H new ATOM 0 HG2 LYS A 48 -9.376 -1.913 -8.949 1.00 62.10 H new ATOM 0 HG3 LYS A 48 -9.080 -3.046 -7.646 1.00 62.10 H new ATOM 0 HD2 LYS A 48 -10.885 -3.528 -10.071 1.00 41.01 H new ATOM 0 HD3 LYS A 48 -9.304 -4.236 -9.809 1.00 41.01 H new ATOM 0 HE2 LYS A 48 -10.230 -5.361 -7.719 1.00 15.41 H new ATOM 0 HE3 LYS A 48 -11.817 -4.760 -8.157 1.00 15.41 H new ATOM 0 HZ1 LYS A 48 -12.048 -6.554 -9.405 1.00 41.22 H new ATOM 0 HZ2 LYS A 48 -10.818 -5.989 -10.431 1.00 41.22 H new ATOM 0 HZ3 LYS A 48 -10.439 -7.027 -9.142 1.00 41.22 H new ATOM 750 N MET A 49 -12.278 -0.679 -4.880 1.00 30.30 N ATOM 751 CA MET A 49 -13.425 -0.233 -4.070 1.00 72.11 C ATOM 752 C MET A 49 -13.105 1.091 -3.336 1.00 33.52 C ATOM 753 O MET A 49 -13.892 1.541 -2.499 1.00 3.14 O ATOM 754 CB MET A 49 -13.793 -1.340 -3.039 1.00 62.51 C ATOM 755 CG MET A 49 -14.137 -2.706 -3.658 1.00 70.04 C ATOM 756 SD MET A 49 -12.724 -3.478 -4.495 1.00 50.01 S ATOM 757 CE MET A 49 -13.510 -4.850 -5.345 1.00 32.25 C ATOM 0 H MET A 49 -11.672 -1.333 -4.385 1.00 30.30 H new ATOM 0 HA MET A 49 -14.271 -0.054 -4.733 1.00 72.11 H new ATOM 0 HB2 MET A 49 -12.958 -1.468 -2.350 1.00 62.51 H new ATOM 0 HB3 MET A 49 -14.644 -0.999 -2.449 1.00 62.51 H new ATOM 0 HG2 MET A 49 -14.498 -3.373 -2.875 1.00 70.04 H new ATOM 0 HG3 MET A 49 -14.952 -2.581 -4.371 1.00 70.04 H new ATOM 0 HE1 MET A 49 -12.759 -5.412 -5.901 1.00 32.25 H new ATOM 0 HE2 MET A 49 -13.987 -5.505 -4.616 1.00 32.25 H new ATOM 0 HE3 MET A 49 -14.262 -4.468 -6.036 1.00 32.25 H new ATOM 767 N LYS A 50 -11.927 1.690 -3.659 1.00 62.03 N ATOM 768 CA LYS A 50 -11.402 2.940 -3.047 1.00 70.12 C ATOM 769 C LYS A 50 -11.115 2.764 -1.543 1.00 72.14 C ATOM 770 O LYS A 50 -10.900 3.754 -0.837 1.00 5.12 O ATOM 771 CB LYS A 50 -12.329 4.185 -3.319 1.00 35.43 C ATOM 772 CG LYS A 50 -12.183 4.848 -4.722 1.00 74.13 C ATOM 773 CD LYS A 50 -12.659 3.957 -5.896 1.00 72.15 C ATOM 774 CE LYS A 50 -14.160 3.614 -5.823 1.00 34.41 C ATOM 775 NZ LYS A 50 -14.596 2.796 -6.985 1.00 54.33 N ATOM 0 H LYS A 50 -11.302 1.308 -4.369 1.00 62.03 H new ATOM 0 HA LYS A 50 -10.452 3.147 -3.540 1.00 70.12 H new ATOM 0 HB2 LYS A 50 -13.366 3.876 -3.191 1.00 35.43 H new ATOM 0 HB3 LYS A 50 -12.124 4.939 -2.559 1.00 35.43 H new ATOM 0 HG2 LYS A 50 -12.751 5.778 -4.733 1.00 74.13 H new ATOM 0 HG3 LYS A 50 -11.137 5.111 -4.881 1.00 74.13 H new ATOM 0 HD2 LYS A 50 -12.454 4.466 -6.838 1.00 72.15 H new ATOM 0 HD3 LYS A 50 -12.081 3.033 -5.901 1.00 72.15 H new ATOM 0 HE2 LYS A 50 -14.365 3.072 -4.900 1.00 34.41 H new ATOM 0 HE3 LYS A 50 -14.742 4.535 -5.788 1.00 34.41 H new ATOM 0 HZ1 LYS A 50 -15.599 2.543 -6.875 1.00 54.33 H new ATOM 0 HZ2 LYS A 50 -14.471 3.343 -7.861 1.00 54.33 H new ATOM 0 HZ3 LYS A 50 -14.023 1.929 -7.034 1.00 54.33 H new ATOM 789 N LYS A 51 -11.053 1.494 -1.076 1.00 63.53 N ATOM 790 CA LYS A 51 -10.821 1.168 0.331 1.00 4.50 C ATOM 791 C LYS A 51 -9.353 1.469 0.645 1.00 60.15 C ATOM 792 O LYS A 51 -8.444 1.022 -0.071 1.00 14.31 O ATOM 793 CB LYS A 51 -11.205 -0.323 0.620 1.00 22.01 C ATOM 794 CG LYS A 51 -11.208 -0.760 2.119 1.00 41.33 C ATOM 795 CD LYS A 51 -9.812 -1.166 2.671 1.00 25.31 C ATOM 796 CE LYS A 51 -9.838 -1.505 4.177 1.00 61.32 C ATOM 797 NZ LYS A 51 -10.692 -2.692 4.478 1.00 43.12 N ATOM 0 H LYS A 51 -11.164 0.674 -1.673 1.00 63.53 H new ATOM 0 HA LYS A 51 -11.452 1.773 0.982 1.00 4.50 H new ATOM 0 HB2 LYS A 51 -12.198 -0.506 0.209 1.00 22.01 H new ATOM 0 HB3 LYS A 51 -10.512 -0.966 0.078 1.00 22.01 H new ATOM 0 HG2 LYS A 51 -11.600 0.058 2.723 1.00 41.33 H new ATOM 0 HG3 LYS A 51 -11.891 -1.601 2.239 1.00 41.33 H new ATOM 0 HD2 LYS A 51 -9.444 -2.029 2.116 1.00 25.31 H new ATOM 0 HD3 LYS A 51 -9.108 -0.352 2.499 1.00 25.31 H new ATOM 0 HE2 LYS A 51 -8.822 -1.695 4.521 1.00 61.32 H new ATOM 0 HE3 LYS A 51 -10.208 -0.644 4.734 1.00 61.32 H new ATOM 0 HZ1 LYS A 51 -10.677 -2.880 5.501 1.00 43.12 H new ATOM 0 HZ2 LYS A 51 -11.669 -2.503 4.175 1.00 43.12 H new ATOM 0 HZ3 LYS A 51 -10.326 -3.521 3.969 1.00 43.12 H new ATOM 811 N VAL A 52 -9.152 2.238 1.710 1.00 52.52 N ATOM 812 CA VAL A 52 -7.849 2.752 2.103 1.00 61.32 C ATOM 813 C VAL A 52 -7.179 1.748 3.044 1.00 31.12 C ATOM 814 O VAL A 52 -7.732 1.415 4.100 1.00 33.53 O ATOM 815 CB VAL A 52 -7.970 4.148 2.823 1.00 73.23 C ATOM 816 CG1 VAL A 52 -6.579 4.724 3.163 1.00 72.44 C ATOM 817 CG2 VAL A 52 -8.778 5.147 1.967 1.00 32.42 C ATOM 0 H VAL A 52 -9.906 2.526 2.334 1.00 52.52 H new ATOM 0 HA VAL A 52 -7.249 2.890 1.203 1.00 61.32 H new ATOM 0 HB VAL A 52 -8.507 3.989 3.758 1.00 73.23 H new ATOM 0 HG11 VAL A 52 -6.696 5.688 3.659 1.00 72.44 H new ATOM 0 HG12 VAL A 52 -6.052 4.037 3.825 1.00 72.44 H new ATOM 0 HG13 VAL A 52 -6.005 4.855 2.245 1.00 72.44 H new ATOM 0 HG21 VAL A 52 -8.845 6.102 2.489 1.00 32.42 H new ATOM 0 HG22 VAL A 52 -8.279 5.292 1.009 1.00 32.42 H new ATOM 0 HG23 VAL A 52 -9.781 4.754 1.799 1.00 32.42 H new ATOM 827 N ILE A 53 -6.026 1.220 2.626 1.00 21.14 N ATOM 828 CA ILE A 53 -5.127 0.457 3.498 1.00 41.24 C ATOM 829 C ILE A 53 -3.860 1.300 3.712 1.00 74.40 C ATOM 830 O ILE A 53 -3.547 2.188 2.904 1.00 42.05 O ATOM 831 CB ILE A 53 -4.767 -0.976 2.926 1.00 23.04 C ATOM 832 CG1 ILE A 53 -3.660 -0.919 1.830 1.00 2.41 C ATOM 833 CG2 ILE A 53 -6.031 -1.687 2.384 1.00 64.34 C ATOM 834 CD1 ILE A 53 -3.202 -2.273 1.310 1.00 3.31 C ATOM 0 H ILE A 53 -5.687 1.310 1.668 1.00 21.14 H new ATOM 0 HA ILE A 53 -5.635 0.267 4.443 1.00 41.24 H new ATOM 0 HB ILE A 53 -4.366 -1.555 3.758 1.00 23.04 H new ATOM 0 HG12 ILE A 53 -4.030 -0.330 0.991 1.00 2.41 H new ATOM 0 HG13 ILE A 53 -2.797 -0.390 2.234 1.00 2.41 H new ATOM 0 HG21 ILE A 53 -5.758 -2.669 1.997 1.00 64.34 H new ATOM 0 HG22 ILE A 53 -6.757 -1.803 3.189 1.00 64.34 H new ATOM 0 HG23 ILE A 53 -6.469 -1.090 1.584 1.00 64.34 H new ATOM 0 HD11 ILE A 53 -2.432 -2.130 0.552 1.00 3.31 H new ATOM 0 HD12 ILE A 53 -2.796 -2.861 2.133 1.00 3.31 H new ATOM 0 HD13 ILE A 53 -4.049 -2.800 0.871 1.00 3.31 H new ATOM 846 N CYS A 54 -3.153 1.031 4.797 1.00 22.31 N ATOM 847 CA CYS A 54 -1.914 1.725 5.147 1.00 2.20 C ATOM 848 C CYS A 54 -0.923 0.699 5.700 1.00 71.44 C ATOM 849 O CYS A 54 -1.188 0.062 6.713 1.00 73.23 O ATOM 850 CB CYS A 54 -2.229 2.821 6.180 1.00 11.32 C ATOM 851 SG CYS A 54 -0.772 3.624 6.907 1.00 54.41 S ATOM 0 H CYS A 54 -3.423 0.315 5.472 1.00 22.31 H new ATOM 0 HA CYS A 54 -1.469 2.202 4.273 1.00 2.20 H new ATOM 0 HB2 CYS A 54 -2.846 3.583 5.704 1.00 11.32 H new ATOM 0 HB3 CYS A 54 -2.824 2.384 6.982 1.00 11.32 H new ATOM 856 N VAL A 55 0.205 0.515 4.997 1.00 41.22 N ATOM 857 CA VAL A 55 1.267 -0.453 5.367 1.00 35.24 C ATOM 858 C VAL A 55 2.641 0.215 5.219 1.00 12.21 C ATOM 859 O VAL A 55 2.769 1.205 4.508 1.00 73.40 O ATOM 860 CB VAL A 55 1.222 -1.768 4.480 1.00 24.53 C ATOM 861 CG1 VAL A 55 -0.053 -2.599 4.750 1.00 62.10 C ATOM 862 CG2 VAL A 55 1.359 -1.437 2.973 1.00 75.11 C ATOM 0 H VAL A 55 0.414 1.036 4.146 1.00 41.22 H new ATOM 0 HA VAL A 55 1.094 -0.749 6.402 1.00 35.24 H new ATOM 0 HB VAL A 55 2.078 -2.378 4.769 1.00 24.53 H new ATOM 0 HG11 VAL A 55 -0.046 -3.491 4.123 1.00 62.10 H new ATOM 0 HG12 VAL A 55 -0.080 -2.893 5.799 1.00 62.10 H new ATOM 0 HG13 VAL A 55 -0.934 -2.000 4.518 1.00 62.10 H new ATOM 0 HG21 VAL A 55 1.324 -2.359 2.393 1.00 75.11 H new ATOM 0 HG22 VAL A 55 0.540 -0.786 2.668 1.00 75.11 H new ATOM 0 HG23 VAL A 55 2.309 -0.933 2.796 1.00 75.11 H new ATOM 872 N ASN A 56 3.656 -0.318 5.913 1.00 31.03 N ATOM 873 CA ASN A 56 5.060 0.116 5.735 1.00 61.31 C ATOM 874 C ASN A 56 5.640 -0.527 4.445 1.00 12.31 C ATOM 875 O ASN A 56 5.207 -1.624 4.068 1.00 10.21 O ATOM 876 CB ASN A 56 5.918 -0.271 6.980 1.00 41.41 C ATOM 877 CG ASN A 56 5.526 0.474 8.260 1.00 53.41 C ATOM 878 OD1 ASN A 56 4.377 0.874 8.449 1.00 4.14 O ATOM 879 ND2 ASN A 56 6.483 0.665 9.154 1.00 24.33 N ATOM 0 H ASN A 56 3.536 -1.055 6.608 1.00 31.03 H new ATOM 0 HA ASN A 56 5.089 1.201 5.635 1.00 61.31 H new ATOM 0 HB2 ASN A 56 5.827 -1.343 7.153 1.00 41.41 H new ATOM 0 HB3 ASN A 56 6.967 -0.072 6.762 1.00 41.41 H new ATOM 0 HD21 ASN A 56 6.277 1.154 10.025 1.00 24.33 H new ATOM 0 HD22 ASN A 56 7.427 0.323 8.972 1.00 24.33 H new ATOM 886 N PRO A 57 6.637 0.136 3.755 1.00 22.42 N ATOM 887 CA PRO A 57 7.252 -0.389 2.490 1.00 1.44 C ATOM 888 C PRO A 57 7.935 -1.776 2.646 1.00 42.21 C ATOM 889 O PRO A 57 8.184 -2.468 1.655 1.00 73.40 O ATOM 890 CB PRO A 57 8.281 0.717 2.102 1.00 50.54 C ATOM 891 CG PRO A 57 8.538 1.475 3.376 1.00 23.13 C ATOM 892 CD PRO A 57 7.220 1.465 4.122 1.00 2.23 C ATOM 0 HA PRO A 57 6.495 -0.572 1.728 1.00 1.44 H new ATOM 0 HB2 PRO A 57 9.200 0.281 1.710 1.00 50.54 H new ATOM 0 HB3 PRO A 57 7.883 1.372 1.327 1.00 50.54 H new ATOM 0 HG2 PRO A 57 9.325 1.002 3.963 1.00 23.13 H new ATOM 0 HG3 PRO A 57 8.864 2.494 3.168 1.00 23.13 H new ATOM 0 HD2 PRO A 57 7.364 1.559 5.198 1.00 2.23 H new ATOM 0 HD3 PRO A 57 6.575 2.288 3.814 1.00 2.23 H new ATOM 900 N ARG A 58 8.200 -2.175 3.905 1.00 55.13 N ATOM 901 CA ARG A 58 8.856 -3.459 4.250 1.00 15.21 C ATOM 902 C ARG A 58 7.832 -4.601 4.487 1.00 32.53 C ATOM 903 O ARG A 58 8.166 -5.630 5.097 1.00 12.14 O ATOM 904 CB ARG A 58 9.767 -3.234 5.493 1.00 44.40 C ATOM 905 CG ARG A 58 10.952 -2.252 5.262 1.00 14.11 C ATOM 906 CD ARG A 58 12.043 -2.837 4.341 1.00 1.34 C ATOM 907 NE ARG A 58 13.121 -1.875 4.069 1.00 62.31 N ATOM 908 CZ ARG A 58 14.329 -2.186 3.566 1.00 2.22 C ATOM 909 NH1 ARG A 58 14.662 -3.444 3.282 1.00 1.30 N ATOM 910 NH2 ARG A 58 15.197 -1.217 3.339 1.00 2.22 N ATOM 0 H ARG A 58 7.964 -1.612 4.722 1.00 55.13 H new ATOM 0 HA ARG A 58 9.464 -3.782 3.405 1.00 15.21 H new ATOM 0 HB2 ARG A 58 9.154 -2.856 6.312 1.00 44.40 H new ATOM 0 HB3 ARG A 58 10.167 -4.196 5.812 1.00 44.40 H new ATOM 0 HG2 ARG A 58 10.572 -1.328 4.826 1.00 14.11 H new ATOM 0 HG3 ARG A 58 11.395 -1.992 6.223 1.00 14.11 H new ATOM 0 HD2 ARG A 58 12.464 -3.730 4.803 1.00 1.34 H new ATOM 0 HD3 ARG A 58 11.591 -3.148 3.399 1.00 1.34 H new ATOM 0 HE ARG A 58 12.938 -0.894 4.278 1.00 62.31 H new ATOM 0 HH11 ARG A 58 13.994 -4.198 3.445 1.00 1.30 H new ATOM 0 HH12 ARG A 58 15.585 -3.654 2.901 1.00 1.30 H new ATOM 0 HH21 ARG A 58 14.947 -0.250 3.545 1.00 2.22 H new ATOM 0 HH22 ARG A 58 16.117 -1.436 2.958 1.00 2.22 H new ATOM 924 N ALA A 59 6.598 -4.420 3.986 1.00 13.43 N ATOM 925 CA ALA A 59 5.584 -5.493 3.951 1.00 63.51 C ATOM 926 C ALA A 59 5.955 -6.506 2.842 1.00 34.30 C ATOM 927 O ALA A 59 6.203 -6.110 1.701 1.00 3.04 O ATOM 928 CB ALA A 59 4.183 -4.886 3.722 1.00 33.44 C ATOM 0 H ALA A 59 6.275 -3.534 3.596 1.00 13.43 H new ATOM 0 HA ALA A 59 5.562 -6.020 4.905 1.00 63.51 H new ATOM 0 HB1 ALA A 59 3.440 -5.684 3.697 1.00 33.44 H new ATOM 0 HB2 ALA A 59 3.948 -4.197 4.533 1.00 33.44 H new ATOM 0 HB3 ALA A 59 4.170 -4.349 2.774 1.00 33.44 H new ATOM 934 N LYS A 60 6.006 -7.808 3.201 1.00 2.04 N ATOM 935 CA LYS A 60 6.493 -8.892 2.307 1.00 53.23 C ATOM 936 C LYS A 60 5.568 -9.122 1.099 1.00 62.02 C ATOM 937 O LYS A 60 6.050 -9.370 -0.016 1.00 64.51 O ATOM 938 CB LYS A 60 6.672 -10.220 3.105 1.00 23.52 C ATOM 939 CG LYS A 60 7.705 -10.188 4.267 1.00 64.41 C ATOM 940 CD LYS A 60 9.198 -10.073 3.824 1.00 33.31 C ATOM 941 CE LYS A 60 9.675 -8.638 3.539 1.00 61.03 C ATOM 942 NZ LYS A 60 11.126 -8.591 3.227 1.00 4.05 N ATOM 0 H LYS A 60 5.711 -8.141 4.119 1.00 2.04 H new ATOM 0 HA LYS A 60 7.459 -8.569 1.918 1.00 53.23 H new ATOM 0 HB2 LYS A 60 5.704 -10.507 3.515 1.00 23.52 H new ATOM 0 HB3 LYS A 60 6.966 -11.003 2.406 1.00 23.52 H new ATOM 0 HG2 LYS A 60 7.470 -9.346 4.918 1.00 64.41 H new ATOM 0 HG3 LYS A 60 7.588 -11.094 4.862 1.00 64.41 H new ATOM 0 HD2 LYS A 60 9.828 -10.503 4.603 1.00 33.31 H new ATOM 0 HD3 LYS A 60 9.344 -10.675 2.927 1.00 33.31 H new ATOM 0 HE2 LYS A 60 9.110 -8.226 2.703 1.00 61.03 H new ATOM 0 HE3 LYS A 60 9.469 -8.008 4.404 1.00 61.03 H new ATOM 0 HZ1 LYS A 60 11.541 -7.730 3.637 1.00 4.05 H new ATOM 0 HZ2 LYS A 60 11.595 -9.427 3.630 1.00 4.05 H new ATOM 0 HZ3 LYS A 60 11.259 -8.583 2.196 1.00 4.05 H new ATOM 956 N TRP A 61 4.241 -9.028 1.330 1.00 55.25 N ATOM 957 CA TRP A 61 3.230 -9.174 0.263 1.00 41.54 C ATOM 958 C TRP A 61 3.388 -8.040 -0.781 1.00 22.31 C ATOM 959 O TRP A 61 3.146 -8.233 -1.970 1.00 2.50 O ATOM 960 CB TRP A 61 1.786 -9.185 0.861 1.00 51.13 C ATOM 961 CG TRP A 61 1.288 -7.835 1.366 1.00 13.24 C ATOM 962 CD1 TRP A 61 1.481 -7.281 2.602 1.00 24.04 C ATOM 963 CD2 TRP A 61 0.510 -6.876 0.625 1.00 31.42 C ATOM 964 NE1 TRP A 61 0.890 -6.043 2.663 1.00 55.41 N ATOM 965 CE2 TRP A 61 0.295 -5.771 1.459 1.00 61.22 C ATOM 966 CE3 TRP A 61 0.009 -6.848 -0.683 1.00 74.54 C ATOM 967 CZ2 TRP A 61 -0.419 -4.656 1.042 1.00 45.42 C ATOM 968 CZ3 TRP A 61 -0.704 -5.746 -1.094 1.00 62.53 C ATOM 969 CH2 TRP A 61 -0.910 -4.660 -0.236 1.00 31.22 C ATOM 0 H TRP A 61 3.844 -8.850 2.253 1.00 55.25 H new ATOM 0 HA TRP A 61 3.389 -10.129 -0.237 1.00 41.54 H new ATOM 0 HB2 TRP A 61 1.096 -9.548 0.099 1.00 51.13 H new ATOM 0 HB3 TRP A 61 1.755 -9.898 1.685 1.00 51.13 H new ATOM 0 HD1 TRP A 61 2.020 -7.749 3.412 1.00 24.04 H new ATOM 0 HE1 TRP A 61 0.893 -5.425 3.474 1.00 55.41 H new ATOM 0 HE3 TRP A 61 0.179 -7.676 -1.356 1.00 74.54 H new ATOM 0 HZ2 TRP A 61 -0.581 -3.816 1.701 1.00 45.42 H new ATOM 0 HZ3 TRP A 61 -1.111 -5.718 -2.094 1.00 62.53 H new ATOM 0 HH2 TRP A 61 -1.469 -3.806 -0.590 1.00 31.22 H new ATOM 980 N LEU A 62 3.805 -6.858 -0.282 1.00 65.14 N ATOM 981 CA LEU A 62 4.024 -5.655 -1.092 1.00 4.03 C ATOM 982 C LEU A 62 5.375 -5.734 -1.822 1.00 3.43 C ATOM 983 O LEU A 62 5.518 -5.187 -2.910 1.00 61.14 O ATOM 984 CB LEU A 62 3.990 -4.406 -0.188 1.00 15.41 C ATOM 985 CG LEU A 62 4.133 -3.018 -0.899 1.00 65.33 C ATOM 986 CD1 LEU A 62 2.968 -2.753 -1.872 1.00 74.31 C ATOM 987 CD2 LEU A 62 4.279 -1.879 0.128 1.00 13.33 C ATOM 0 H LEU A 62 4.000 -6.717 0.709 1.00 65.14 H new ATOM 0 HA LEU A 62 3.231 -5.586 -1.836 1.00 4.03 H new ATOM 0 HB2 LEU A 62 3.050 -4.411 0.363 1.00 15.41 H new ATOM 0 HB3 LEU A 62 4.790 -4.496 0.547 1.00 15.41 H new ATOM 0 HG LEU A 62 5.047 -3.048 -1.493 1.00 65.33 H new ATOM 0 HD11 LEU A 62 3.103 -1.781 -2.345 1.00 74.31 H new ATOM 0 HD12 LEU A 62 2.949 -3.529 -2.637 1.00 74.31 H new ATOM 0 HD13 LEU A 62 2.026 -2.761 -1.323 1.00 74.31 H new ATOM 0 HD21 LEU A 62 4.376 -0.928 -0.395 1.00 13.33 H new ATOM 0 HD22 LEU A 62 3.398 -1.852 0.769 1.00 13.33 H new ATOM 0 HD23 LEU A 62 5.166 -2.050 0.738 1.00 13.33 H new ATOM 999 N GLN A 63 6.368 -6.414 -1.202 1.00 43.15 N ATOM 1000 CA GLN A 63 7.678 -6.646 -1.835 1.00 42.42 C ATOM 1001 C GLN A 63 7.510 -7.504 -3.102 1.00 23.25 C ATOM 1002 O GLN A 63 8.230 -7.315 -4.073 1.00 32.54 O ATOM 1003 CB GLN A 63 8.693 -7.299 -0.855 1.00 23.01 C ATOM 1004 CG GLN A 63 10.096 -7.517 -1.483 1.00 72.12 C ATOM 1005 CD GLN A 63 11.131 -8.133 -0.547 1.00 45.45 C ATOM 1006 OE1 GLN A 63 11.098 -7.926 0.658 1.00 52.52 O ATOM 1007 NE2 GLN A 63 12.071 -8.889 -1.105 1.00 12.12 N ATOM 0 H GLN A 63 6.282 -6.809 -0.266 1.00 43.15 H new ATOM 0 HA GLN A 63 8.087 -5.675 -2.116 1.00 42.42 H new ATOM 0 HB2 GLN A 63 8.792 -6.669 0.029 1.00 23.01 H new ATOM 0 HB3 GLN A 63 8.299 -8.258 -0.520 1.00 23.01 H new ATOM 0 HG2 GLN A 63 9.991 -8.159 -2.357 1.00 72.12 H new ATOM 0 HG3 GLN A 63 10.473 -6.557 -1.836 1.00 72.12 H new ATOM 0 HE21 GLN A 63 12.070 -9.042 -2.113 1.00 12.12 H new ATOM 0 HE22 GLN A 63 12.793 -9.316 -0.525 1.00 12.12 H new ATOM 1016 N ARG A 64 6.506 -8.406 -3.084 1.00 62.15 N ATOM 1017 CA ARG A 64 6.112 -9.202 -4.261 1.00 42.55 C ATOM 1018 C ARG A 64 5.682 -8.269 -5.417 1.00 60.41 C ATOM 1019 O ARG A 64 6.072 -8.474 -6.567 1.00 44.14 O ATOM 1020 CB ARG A 64 4.962 -10.174 -3.887 1.00 62.43 C ATOM 1021 CG ARG A 64 4.492 -11.096 -5.040 1.00 70.12 C ATOM 1022 CD ARG A 64 3.296 -11.979 -4.638 1.00 43.01 C ATOM 1023 NE ARG A 64 2.826 -12.823 -5.752 1.00 33.30 N ATOM 1024 CZ ARG A 64 1.723 -13.593 -5.732 1.00 1.25 C ATOM 1025 NH1 ARG A 64 0.940 -13.652 -4.649 1.00 15.12 N ATOM 1026 NH2 ARG A 64 1.404 -14.303 -6.809 1.00 45.41 N ATOM 0 H ARG A 64 5.948 -8.601 -2.253 1.00 62.15 H new ATOM 0 HA ARG A 64 6.968 -9.790 -4.593 1.00 42.55 H new ATOM 0 HB2 ARG A 64 5.287 -10.796 -3.053 1.00 62.43 H new ATOM 0 HB3 ARG A 64 4.111 -9.590 -3.537 1.00 62.43 H new ATOM 0 HG2 ARG A 64 4.216 -10.485 -5.900 1.00 70.12 H new ATOM 0 HG3 ARG A 64 5.320 -11.732 -5.353 1.00 70.12 H new ATOM 0 HD2 ARG A 64 3.581 -12.614 -3.799 1.00 43.01 H new ATOM 0 HD3 ARG A 64 2.478 -11.345 -4.295 1.00 43.01 H new ATOM 0 HE ARG A 64 3.382 -12.823 -6.607 1.00 33.30 H new ATOM 0 HH11 ARG A 64 1.175 -13.107 -3.819 1.00 15.12 H new ATOM 0 HH12 ARG A 64 0.108 -14.242 -4.653 1.00 15.12 H new ATOM 0 HH21 ARG A 64 1.993 -14.261 -7.640 1.00 45.41 H new ATOM 0 HH22 ARG A 64 0.570 -14.890 -6.804 1.00 45.41 H new ATOM 1040 N LEU A 65 4.913 -7.213 -5.067 1.00 45.45 N ATOM 1041 CA LEU A 65 4.479 -6.170 -6.020 1.00 54.41 C ATOM 1042 C LEU A 65 5.704 -5.397 -6.563 1.00 10.34 C ATOM 1043 O LEU A 65 5.792 -5.151 -7.760 1.00 14.40 O ATOM 1044 CB LEU A 65 3.467 -5.177 -5.342 1.00 61.42 C ATOM 1045 CG LEU A 65 1.940 -5.553 -5.327 1.00 0.43 C ATOM 1046 CD1 LEU A 65 1.333 -5.550 -6.752 1.00 24.12 C ATOM 1047 CD2 LEU A 65 1.663 -6.891 -4.590 1.00 4.10 C ATOM 0 H LEU A 65 4.577 -7.061 -4.116 1.00 45.45 H new ATOM 0 HA LEU A 65 3.972 -6.659 -6.852 1.00 54.41 H new ATOM 0 HB2 LEU A 65 3.783 -5.036 -4.309 1.00 61.42 H new ATOM 0 HB3 LEU A 65 3.566 -4.212 -5.840 1.00 61.42 H new ATOM 0 HG LEU A 65 1.437 -4.773 -4.756 1.00 0.43 H new ATOM 0 HD11 LEU A 65 0.277 -5.815 -6.698 1.00 24.12 H new ATOM 0 HD12 LEU A 65 1.436 -4.557 -7.189 1.00 24.12 H new ATOM 0 HD13 LEU A 65 1.858 -6.276 -7.373 1.00 24.12 H new ATOM 0 HD21 LEU A 65 0.594 -7.103 -4.609 1.00 4.10 H new ATOM 0 HD22 LEU A 65 2.202 -7.698 -5.086 1.00 4.10 H new ATOM 0 HD23 LEU A 65 1.999 -6.813 -3.556 1.00 4.10 H new ATOM 1059 N LEU A 66 6.655 -5.064 -5.659 1.00 70.23 N ATOM 1060 CA LEU A 66 7.883 -4.311 -6.011 1.00 22.33 C ATOM 1061 C LEU A 66 8.808 -5.151 -6.932 1.00 44.34 C ATOM 1062 O LEU A 66 9.522 -4.604 -7.777 1.00 63.04 O ATOM 1063 CB LEU A 66 8.651 -3.879 -4.727 1.00 42.41 C ATOM 1064 CG LEU A 66 7.871 -2.989 -3.702 1.00 34.41 C ATOM 1065 CD1 LEU A 66 8.758 -2.609 -2.492 1.00 1.50 C ATOM 1066 CD2 LEU A 66 7.273 -1.730 -4.369 1.00 24.11 C ATOM 0 H LEU A 66 6.594 -5.308 -4.670 1.00 70.23 H new ATOM 0 HA LEU A 66 7.580 -3.416 -6.555 1.00 22.33 H new ATOM 0 HB2 LEU A 66 8.983 -4.780 -4.211 1.00 42.41 H new ATOM 0 HB3 LEU A 66 9.547 -3.339 -5.033 1.00 42.41 H new ATOM 0 HG LEU A 66 7.039 -3.587 -3.332 1.00 34.41 H new ATOM 0 HD11 LEU A 66 8.185 -1.991 -1.801 1.00 1.50 H new ATOM 0 HD12 LEU A 66 9.086 -3.515 -1.983 1.00 1.50 H new ATOM 0 HD13 LEU A 66 9.629 -2.053 -2.839 1.00 1.50 H new ATOM 0 HD21 LEU A 66 6.740 -1.141 -3.622 1.00 24.11 H new ATOM 0 HD22 LEU A 66 8.075 -1.131 -4.800 1.00 24.11 H new ATOM 0 HD23 LEU A 66 6.581 -2.029 -5.156 1.00 24.11 H new ATOM 1078 N ARG A 67 8.777 -6.483 -6.748 1.00 72.02 N ATOM 1079 CA ARG A 67 9.518 -7.452 -7.582 1.00 31.43 C ATOM 1080 C ARG A 67 8.788 -7.695 -8.919 1.00 12.12 C ATOM 1081 O ARG A 67 9.414 -8.050 -9.922 1.00 20.52 O ATOM 1082 CB ARG A 67 9.691 -8.793 -6.800 1.00 73.33 C ATOM 1083 CG ARG A 67 10.648 -8.735 -5.573 1.00 21.34 C ATOM 1084 CD ARG A 67 12.140 -8.735 -5.959 1.00 41.34 C ATOM 1085 NE ARG A 67 12.508 -9.958 -6.699 1.00 34.23 N ATOM 1086 CZ ARG A 67 13.428 -10.044 -7.670 1.00 73.44 C ATOM 1087 NH1 ARG A 67 14.133 -8.981 -8.056 1.00 3.54 N ATOM 1088 NH2 ARG A 67 13.636 -11.210 -8.267 1.00 52.31 N ATOM 0 H ARG A 67 8.231 -6.924 -6.008 1.00 72.02 H new ATOM 0 HA ARG A 67 10.502 -7.042 -7.808 1.00 31.43 H new ATOM 0 HB2 ARG A 67 8.710 -9.123 -6.458 1.00 73.33 H new ATOM 0 HB3 ARG A 67 10.060 -9.551 -7.491 1.00 73.33 H new ATOM 0 HG2 ARG A 67 10.430 -7.837 -4.994 1.00 21.34 H new ATOM 0 HG3 ARG A 67 10.448 -9.588 -4.925 1.00 21.34 H new ATOM 0 HD2 ARG A 67 12.359 -7.859 -6.570 1.00 41.34 H new ATOM 0 HD3 ARG A 67 12.750 -8.656 -5.059 1.00 41.34 H new ATOM 0 HE ARG A 67 12.017 -10.816 -6.448 1.00 34.23 H new ATOM 0 HH11 ARG A 67 13.978 -8.077 -7.610 1.00 3.54 H new ATOM 0 HH12 ARG A 67 14.828 -9.072 -8.797 1.00 3.54 H new ATOM 0 HH21 ARG A 67 13.098 -12.030 -7.986 1.00 52.31 H new ATOM 0 HH22 ARG A 67 14.334 -11.287 -9.007 1.00 52.31 H new ATOM 1102 N HIS A 68 7.454 -7.511 -8.912 1.00 51.02 N ATOM 1103 CA HIS A 68 6.601 -7.725 -10.098 1.00 3.20 C ATOM 1104 C HIS A 68 6.578 -6.489 -11.028 1.00 35.35 C ATOM 1105 O HIS A 68 6.397 -6.639 -12.248 1.00 63.51 O ATOM 1106 CB HIS A 68 5.166 -8.117 -9.653 1.00 61.22 C ATOM 1107 CG HIS A 68 4.278 -8.568 -10.778 1.00 22.13 C ATOM 1108 ND1 HIS A 68 4.725 -9.394 -11.785 1.00 14.24 N ATOM 1109 CD2 HIS A 68 2.990 -8.279 -11.081 1.00 42.32 C ATOM 1110 CE1 HIS A 68 3.764 -9.590 -12.653 1.00 73.43 C ATOM 1111 NE2 HIS A 68 2.698 -8.926 -12.252 1.00 14.40 N ATOM 0 H HIS A 68 6.937 -7.210 -8.086 1.00 51.02 H new ATOM 0 HA HIS A 68 7.029 -8.544 -10.677 1.00 3.20 H new ATOM 0 HB2 HIS A 68 5.231 -8.915 -8.913 1.00 61.22 H new ATOM 0 HB3 HIS A 68 4.704 -7.262 -9.159 1.00 61.22 H new ATOM 0 HD2 HIS A 68 2.320 -7.656 -10.507 1.00 42.32 H new ATOM 0 HE1 HIS A 68 3.833 -10.193 -13.546 1.00 73.43 H new ATOM 0 HE2 HIS A 68 1.801 -8.899 -12.736 1.00 14.40 H new ATOM 1120 N VAL A 69 6.754 -5.269 -10.457 1.00 55.02 N ATOM 1121 CA VAL A 69 6.827 -4.021 -11.265 1.00 61.42 C ATOM 1122 C VAL A 69 8.145 -3.982 -12.061 1.00 71.23 C ATOM 1123 O VAL A 69 8.240 -3.293 -13.086 1.00 10.51 O ATOM 1124 CB VAL A 69 6.675 -2.682 -10.427 1.00 24.40 C ATOM 1125 CG1 VAL A 69 5.346 -2.624 -9.635 1.00 63.32 C ATOM 1126 CG2 VAL A 69 7.885 -2.425 -9.503 1.00 54.24 C ATOM 0 H VAL A 69 6.847 -5.122 -9.452 1.00 55.02 H new ATOM 0 HA VAL A 69 5.968 -4.058 -11.935 1.00 61.42 H new ATOM 0 HB VAL A 69 6.648 -1.876 -11.160 1.00 24.40 H new ATOM 0 HG11 VAL A 69 5.294 -1.687 -9.080 1.00 63.32 H new ATOM 0 HG12 VAL A 69 4.507 -2.682 -10.328 1.00 63.32 H new ATOM 0 HG13 VAL A 69 5.300 -3.461 -8.939 1.00 63.32 H new ATOM 0 HG21 VAL A 69 7.731 -1.497 -8.952 1.00 54.24 H new ATOM 0 HG22 VAL A 69 7.988 -3.252 -8.800 1.00 54.24 H new ATOM 0 HG23 VAL A 69 8.791 -2.345 -10.104 1.00 54.24 H new ATOM 1136 N GLN A 70 9.160 -4.717 -11.556 1.00 25.41 N ATOM 1137 CA GLN A 70 10.417 -4.961 -12.274 1.00 34.21 C ATOM 1138 C GLN A 70 10.065 -5.718 -13.586 1.00 24.32 C ATOM 1139 O GLN A 70 9.434 -6.787 -13.536 1.00 34.24 O ATOM 1140 CB GLN A 70 11.387 -5.783 -11.362 1.00 33.21 C ATOM 1141 CG GLN A 70 12.897 -5.810 -11.741 1.00 43.23 C ATOM 1142 CD GLN A 70 13.218 -6.408 -13.117 1.00 2.32 C ATOM 1143 OE1 GLN A 70 13.369 -5.688 -14.109 1.00 44.42 O ATOM 1144 NE2 GLN A 70 13.263 -7.734 -13.203 1.00 31.22 N ATOM 0 H GLN A 70 9.124 -5.156 -10.636 1.00 25.41 H new ATOM 0 HA GLN A 70 10.926 -4.030 -12.525 1.00 34.21 H new ATOM 0 HB2 GLN A 70 11.304 -5.392 -10.348 1.00 33.21 H new ATOM 0 HB3 GLN A 70 11.030 -6.813 -11.337 1.00 33.21 H new ATOM 0 HG2 GLN A 70 13.281 -4.790 -11.708 1.00 43.23 H new ATOM 0 HG3 GLN A 70 13.435 -6.378 -10.982 1.00 43.23 H new ATOM 0 HE21 GLN A 70 13.135 -8.304 -12.367 1.00 31.22 H new ATOM 0 HE22 GLN A 70 13.426 -8.181 -14.105 1.00 31.22 H new