USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 370 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 Single : A 10 LYS NZ :NH3+ 160:sc= -0.307 (180deg=-0.889) USER MOD Single : A 11 GLN : amide:sc= -0.323 K(o=-0.32,f=-2.1) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.463 K(o=-0.46,f=-1.4) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 42:sc= 1.07 USER MOD Single : A 44 THR OG1 : rot 73:sc= 0.887 USER MOD Single : A 46 LYS NZ :NH3+ 156:sc= 0.135 (180deg=-0.72!) USER MOD Single : A 51 THR OG1 : rot 78:sc= 0.918 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.618 4.934 1.218 1.00 0.00 N ATOM 146 CA LEU A 9 4.120 3.753 0.540 1.00 0.00 C ATOM 147 C LEU A 9 4.901 2.869 1.507 1.00 0.00 C ATOM 148 O LEU A 9 4.689 1.657 1.567 1.00 0.00 O ATOM 149 CB LEU A 9 5.002 4.199 -0.622 1.00 0.00 C ATOM 150 CG LEU A 9 5.829 3.107 -1.291 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.171 3.525 -2.711 1.00 0.00 C ATOM 152 CD2 LEU A 9 7.094 2.824 -0.492 1.00 0.00 C ATOM 0 HA LEU A 9 3.286 3.163 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.367 4.661 -1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.681 4.972 -0.261 1.00 0.00 H new ATOM 0 HG LEU A 9 5.244 2.188 -1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.762 2.743 -3.188 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.252 3.680 -3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.745 4.452 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.670 2.042 -0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.695 3.731 -0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.824 2.496 0.512 1.00 0.00 H new ATOM 164 N LYS A 10 5.799 3.487 2.264 1.00 0.00 N ATOM 165 CA LYS A 10 6.611 2.768 3.237 1.00 0.00 C ATOM 166 C LYS A 10 5.726 1.972 4.189 1.00 0.00 C ATOM 167 O LYS A 10 6.101 0.897 4.652 1.00 0.00 O ATOM 168 CB LYS A 10 7.482 3.746 4.030 1.00 0.00 C ATOM 169 CG LYS A 10 8.668 4.280 3.244 1.00 0.00 C ATOM 170 CD LYS A 10 9.137 5.620 3.785 1.00 0.00 C ATOM 171 CE LYS A 10 8.450 6.779 3.080 1.00 0.00 C ATOM 172 NZ LYS A 10 7.068 6.996 3.588 1.00 0.00 N ATOM 0 H LYS A 10 5.984 4.489 2.222 1.00 0.00 H new ATOM 0 HA LYS A 10 7.257 2.075 2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.867 4.584 4.357 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.847 3.248 4.929 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.487 3.562 3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.392 4.386 2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.934 5.672 4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.216 5.706 3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.035 7.688 3.220 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.416 6.584 2.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.759 7.961 3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.424 6.308 3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.054 6.871 4.620 1.00 0.00 H new ATOM 186 N GLN A 11 4.542 2.510 4.468 1.00 0.00 N ATOM 187 CA GLN A 11 3.593 1.852 5.355 1.00 0.00 C ATOM 188 C GLN A 11 2.710 0.888 4.573 1.00 0.00 C ATOM 189 O GLN A 11 2.308 -0.157 5.083 1.00 0.00 O ATOM 190 CB GLN A 11 2.731 2.890 6.078 1.00 0.00 C ATOM 191 CG GLN A 11 3.207 3.203 7.486 1.00 0.00 C ATOM 192 CD GLN A 11 4.604 3.792 7.512 1.00 0.00 C ATOM 193 OE1 GLN A 11 5.582 3.112 7.200 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.706 5.063 7.885 1.00 0.00 N ATOM 0 H GLN A 11 4.218 3.401 4.091 1.00 0.00 H new ATOM 0 HA GLN A 11 4.154 1.284 6.098 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.720 3.811 5.494 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.704 2.529 6.123 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.513 3.902 7.953 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.190 2.291 8.082 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.869 5.590 8.135 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.621 5.512 7.921 1.00 0.00 H new ATOM 203 N ALA A 12 2.423 1.239 3.327 1.00 0.00 N ATOM 204 CA ALA A 12 1.601 0.397 2.474 1.00 0.00 C ATOM 205 C ALA A 12 2.246 -0.970 2.304 1.00 0.00 C ATOM 206 O ALA A 12 1.561 -1.992 2.259 1.00 0.00 O ATOM 207 CB ALA A 12 1.385 1.058 1.120 1.00 0.00 C ATOM 0 H ALA A 12 2.747 2.100 2.886 1.00 0.00 H new ATOM 0 HA ALA A 12 0.629 0.265 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.767 0.413 0.495 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.885 2.016 1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.348 1.218 0.636 1.00 0.00 H new ATOM 213 N LYS A 13 3.573 -0.980 2.224 1.00 0.00 N ATOM 214 CA LYS A 13 4.311 -2.227 2.073 1.00 0.00 C ATOM 215 C LYS A 13 4.561 -2.871 3.434 1.00 0.00 C ATOM 216 O LYS A 13 4.478 -4.091 3.570 1.00 0.00 O ATOM 217 CB LYS A 13 5.620 -2.001 1.293 1.00 0.00 C ATOM 218 CG LYS A 13 6.866 -1.760 2.138 1.00 0.00 C ATOM 219 CD LYS A 13 7.289 -0.306 2.062 1.00 0.00 C ATOM 220 CE LYS A 13 8.632 -0.074 2.737 1.00 0.00 C ATOM 221 NZ LYS A 13 9.701 0.246 1.751 1.00 0.00 N ATOM 0 H LYS A 13 4.155 -0.143 2.261 1.00 0.00 H new ATOM 0 HA LYS A 13 3.706 -2.920 1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.797 -2.870 0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.483 -1.146 0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.668 -2.033 3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.677 -2.399 1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.349 0.001 1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.531 0.318 2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.542 0.743 3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.913 -0.963 3.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.600 0.397 2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.805 -0.544 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.445 1.109 1.230 1.00 0.00 H new ATOM 235 N GLU A 14 4.842 -2.050 4.450 1.00 0.00 N ATOM 236 CA GLU A 14 5.073 -2.571 5.796 1.00 0.00 C ATOM 237 C GLU A 14 3.861 -3.389 6.230 1.00 0.00 C ATOM 238 O GLU A 14 3.989 -4.540 6.656 1.00 0.00 O ATOM 239 CB GLU A 14 5.364 -1.427 6.783 1.00 0.00 C ATOM 240 CG GLU A 14 4.155 -0.936 7.567 1.00 0.00 C ATOM 241 CD GLU A 14 4.512 0.141 8.573 1.00 0.00 C ATOM 242 OE1 GLU A 14 5.585 0.763 8.421 1.00 0.00 O ATOM 243 OE2 GLU A 14 3.719 0.364 9.512 1.00 0.00 O ATOM 0 H GLU A 14 4.914 -1.036 4.367 1.00 0.00 H new ATOM 0 HA GLU A 14 5.950 -3.218 5.790 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.126 -1.760 7.488 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.786 -0.588 6.230 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.410 -0.547 6.873 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.698 -1.777 8.088 1.00 0.00 H new ATOM 250 N GLU A 15 2.680 -2.799 6.068 1.00 0.00 N ATOM 251 CA GLU A 15 1.441 -3.483 6.392 1.00 0.00 C ATOM 252 C GLU A 15 1.301 -4.686 5.479 1.00 0.00 C ATOM 253 O GLU A 15 0.786 -5.733 5.874 1.00 0.00 O ATOM 254 CB GLU A 15 0.247 -2.548 6.205 1.00 0.00 C ATOM 255 CG GLU A 15 -1.075 -3.160 6.641 1.00 0.00 C ATOM 256 CD GLU A 15 -2.267 -2.307 6.255 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.094 -1.079 6.099 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.375 -2.866 6.107 1.00 0.00 O ATOM 0 H GLU A 15 2.559 -1.850 5.714 1.00 0.00 H new ATOM 0 HA GLU A 15 1.463 -3.802 7.434 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.420 -1.633 6.772 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.178 -2.264 5.155 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.179 -4.148 6.193 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.068 -3.300 7.722 1.00 0.00 H new ATOM 265 N ALA A 16 1.790 -4.524 4.250 1.00 0.00 N ATOM 266 CA ALA A 16 1.750 -5.587 3.267 1.00 0.00 C ATOM 267 C ALA A 16 2.596 -6.760 3.736 1.00 0.00 C ATOM 268 O ALA A 16 2.209 -7.919 3.580 1.00 0.00 O ATOM 269 CB ALA A 16 2.230 -5.081 1.918 1.00 0.00 C ATOM 0 H ALA A 16 2.219 -3.660 3.918 1.00 0.00 H new ATOM 0 HA ALA A 16 0.720 -5.925 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.194 -5.892 1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.587 -4.266 1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.255 -4.721 2.008 1.00 0.00 H new ATOM 275 N ILE A 17 3.748 -6.456 4.341 1.00 0.00 N ATOM 276 CA ILE A 17 4.626 -7.497 4.861 1.00 0.00 C ATOM 277 C ILE A 17 3.841 -8.369 5.827 1.00 0.00 C ATOM 278 O ILE A 17 3.830 -9.593 5.717 1.00 0.00 O ATOM 279 CB ILE A 17 5.856 -6.910 5.591 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.647 -5.978 4.668 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.753 -8.027 6.109 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.957 -6.577 3.314 1.00 0.00 C ATOM 0 H ILE A 17 4.088 -5.505 4.480 1.00 0.00 H new ATOM 0 HA ILE A 17 4.990 -8.082 4.016 1.00 0.00 H new ATOM 0 HB ILE A 17 5.498 -6.327 6.440 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.082 -5.057 4.526 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.582 -5.706 5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.614 -7.595 6.620 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.192 -8.650 6.806 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.096 -8.636 5.272 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.519 -5.858 2.718 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.550 -7.482 3.444 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.026 -6.823 2.803 1.00 0.00 H new ATOM 294 N LYS A 18 3.156 -7.712 6.757 1.00 0.00 N ATOM 295 CA LYS A 18 2.329 -8.404 7.732 1.00 0.00 C ATOM 296 C LYS A 18 1.249 -9.212 7.011 1.00 0.00 C ATOM 297 O LYS A 18 0.840 -10.277 7.474 1.00 0.00 O ATOM 298 CB LYS A 18 1.735 -7.396 8.733 1.00 0.00 C ATOM 299 CG LYS A 18 0.227 -7.208 8.647 1.00 0.00 C ATOM 300 CD LYS A 18 -0.332 -6.599 9.923 1.00 0.00 C ATOM 301 CE LYS A 18 -1.048 -7.639 10.771 1.00 0.00 C ATOM 302 NZ LYS A 18 -2.244 -7.073 11.453 1.00 0.00 N ATOM 0 H LYS A 18 3.159 -6.697 6.854 1.00 0.00 H new ATOM 0 HA LYS A 18 2.937 -9.104 8.304 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.988 -7.720 9.743 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.215 -6.430 8.579 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.013 -6.565 7.800 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.251 -8.170 8.462 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.478 -6.153 10.500 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.024 -5.795 9.671 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.351 -8.475 10.140 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.359 -8.036 11.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.703 -7.814 12.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.952 -6.292 12.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.914 -6.717 10.741 1.00 0.00 H new ATOM 316 N GLU A 19 0.802 -8.697 5.867 1.00 0.00 N ATOM 317 CA GLU A 19 -0.221 -9.363 5.065 1.00 0.00 C ATOM 318 C GLU A 19 0.306 -10.679 4.508 1.00 0.00 C ATOM 319 O GLU A 19 -0.317 -11.727 4.676 1.00 0.00 O ATOM 320 CB GLU A 19 -0.664 -8.446 3.920 1.00 0.00 C ATOM 321 CG GLU A 19 -2.115 -7.998 4.015 1.00 0.00 C ATOM 322 CD GLU A 19 -2.341 -6.980 5.116 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.093 -7.316 6.293 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.766 -5.849 4.803 1.00 0.00 O ATOM 0 H GLU A 19 1.134 -7.816 5.474 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.078 -9.578 5.703 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.022 -7.565 3.904 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.516 -8.966 2.973 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.422 -7.570 3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.749 -8.867 4.193 1.00 0.00 H new ATOM 331 N LEU A 20 1.458 -10.622 3.848 1.00 0.00 N ATOM 332 CA LEU A 20 2.056 -11.820 3.278 1.00 0.00 C ATOM 333 C LEU A 20 2.606 -12.716 4.382 1.00 0.00 C ATOM 334 O LEU A 20 2.585 -13.940 4.268 1.00 0.00 O ATOM 335 CB LEU A 20 3.166 -11.457 2.288 1.00 0.00 C ATOM 336 CG LEU A 20 3.326 -12.427 1.111 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.794 -11.806 -0.171 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.783 -12.835 0.941 1.00 0.00 C ATOM 0 H LEU A 20 1.991 -9.766 3.696 1.00 0.00 H new ATOM 0 HA LEU A 20 1.280 -12.363 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.969 -10.460 1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.111 -11.405 2.828 1.00 0.00 H new ATOM 0 HG LEU A 20 2.744 -13.322 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.917 -12.510 -0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.737 -11.570 -0.050 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.347 -10.892 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.872 -13.523 0.100 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.389 -11.949 0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.132 -13.325 1.850 1.00 0.00 H new ATOM 350 N VAL A 21 3.087 -12.098 5.459 1.00 0.00 N ATOM 351 CA VAL A 21 3.622 -12.849 6.588 1.00 0.00 C ATOM 352 C VAL A 21 2.522 -13.681 7.226 1.00 0.00 C ATOM 353 O VAL A 21 2.774 -14.767 7.748 1.00 0.00 O ATOM 354 CB VAL A 21 4.256 -11.919 7.646 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.618 -12.693 8.907 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.484 -11.225 7.076 1.00 0.00 C ATOM 0 H VAL A 21 3.116 -11.085 5.572 1.00 0.00 H new ATOM 0 HA VAL A 21 4.405 -13.505 6.208 1.00 0.00 H new ATOM 0 HB VAL A 21 3.520 -11.161 7.915 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.062 -12.015 9.635 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.719 -13.141 9.330 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.332 -13.478 8.659 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.919 -10.574 7.834 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.218 -11.973 6.776 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.196 -10.631 6.209 1.00 0.00 H new ATOM 366 N ASP A 22 1.300 -13.172 7.167 1.00 0.00 N ATOM 367 CA ASP A 22 0.164 -13.882 7.726 1.00 0.00 C ATOM 368 C ASP A 22 -0.380 -14.875 6.708 1.00 0.00 C ATOM 369 O ASP A 22 -0.770 -15.989 7.059 1.00 0.00 O ATOM 370 CB ASP A 22 -0.931 -12.904 8.161 1.00 0.00 C ATOM 371 CG ASP A 22 -1.350 -13.111 9.604 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.170 -14.018 9.859 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.857 -12.367 10.478 1.00 0.00 O ATOM 0 H ASP A 22 1.072 -12.274 6.739 1.00 0.00 H new ATOM 0 HA ASP A 22 0.496 -14.428 8.609 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.574 -11.882 8.032 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.799 -13.023 7.513 1.00 0.00 H new ATOM 378 N ALA A 23 -0.389 -14.472 5.437 1.00 0.00 N ATOM 379 CA ALA A 23 -0.872 -15.342 4.371 1.00 0.00 C ATOM 380 C ALA A 23 0.162 -16.419 4.032 1.00 0.00 C ATOM 381 O ALA A 23 -0.156 -17.415 3.384 1.00 0.00 O ATOM 382 CB ALA A 23 -1.209 -14.522 3.135 1.00 0.00 C ATOM 0 H ALA A 23 -0.069 -13.555 5.125 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.777 -15.840 4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.568 -15.183 2.347 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.984 -13.795 3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.317 -13.999 2.791 1.00 0.00 H new ATOM 388 N GLY A 24 1.397 -16.216 4.497 1.00 0.00 N ATOM 389 CA GLY A 24 2.472 -17.171 4.266 1.00 0.00 C ATOM 390 C GLY A 24 2.475 -17.784 2.872 1.00 0.00 C ATOM 391 O GLY A 24 1.870 -18.833 2.651 1.00 0.00 O ATOM 0 H GLY A 24 1.673 -15.395 5.036 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.427 -16.673 4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.396 -17.971 5.002 1.00 0.00 H new ATOM 395 N ILE A 25 3.173 -17.142 1.935 1.00 0.00 N ATOM 396 CA ILE A 25 3.266 -17.648 0.564 1.00 0.00 C ATOM 397 C ILE A 25 4.557 -17.174 -0.100 1.00 0.00 C ATOM 398 O ILE A 25 5.459 -16.669 0.569 1.00 0.00 O ATOM 399 CB ILE A 25 2.060 -17.233 -0.315 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.889 -16.737 0.538 1.00 0.00 C ATOM 401 CG2 ILE A 25 1.619 -18.401 -1.187 1.00 0.00 C ATOM 402 CD1 ILE A 25 1.107 -15.359 1.119 1.00 0.00 C ATOM 0 H ILE A 25 3.681 -16.273 2.099 1.00 0.00 H new ATOM 0 HA ILE A 25 3.262 -18.735 0.642 1.00 0.00 H new ATOM 0 HB ILE A 25 2.379 -16.410 -0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.015 -16.727 -0.071 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.718 -17.442 1.351 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.771 -18.097 -1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.443 -18.705 -1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.327 -19.238 -0.553 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.238 -15.072 1.711 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.992 -15.368 1.755 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.248 -14.641 0.311 1.00 0.00 H new ATOM 414 N ALA A 26 4.647 -17.348 -1.419 1.00 0.00 N ATOM 415 CA ALA A 26 5.834 -16.944 -2.166 1.00 0.00 C ATOM 416 C ALA A 26 6.283 -15.543 -1.777 1.00 0.00 C ATOM 417 O ALA A 26 5.765 -14.548 -2.286 1.00 0.00 O ATOM 418 CB ALA A 26 5.577 -17.013 -3.666 1.00 0.00 C ATOM 0 H ALA A 26 3.912 -17.766 -1.990 1.00 0.00 H new ATOM 0 HA ALA A 26 6.633 -17.641 -1.913 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.475 -16.708 -4.203 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.317 -18.034 -3.944 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.755 -16.346 -3.925 1.00 0.00 H new ATOM 424 N GLU A 27 7.259 -15.475 -0.876 1.00 0.00 N ATOM 425 CA GLU A 27 7.797 -14.197 -0.415 1.00 0.00 C ATOM 426 C GLU A 27 8.052 -13.247 -1.587 1.00 0.00 C ATOM 427 O GLU A 27 8.047 -12.031 -1.421 1.00 0.00 O ATOM 428 CB GLU A 27 9.087 -14.416 0.379 1.00 0.00 C ATOM 429 CG GLU A 27 9.032 -13.862 1.794 1.00 0.00 C ATOM 430 CD GLU A 27 10.346 -13.243 2.229 1.00 0.00 C ATOM 431 OE1 GLU A 27 11.408 -13.787 1.861 1.00 0.00 O ATOM 432 OE2 GLU A 27 10.312 -12.215 2.937 1.00 0.00 O ATOM 0 H GLU A 27 7.695 -16.292 -0.449 1.00 0.00 H new ATOM 0 HA GLU A 27 7.054 -13.737 0.237 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.299 -15.484 0.424 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.915 -13.949 -0.153 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.243 -13.112 1.856 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.766 -14.663 2.484 1.00 0.00 H new ATOM 439 N LYS A 28 8.270 -13.820 -2.769 1.00 0.00 N ATOM 440 CA LYS A 28 8.518 -13.032 -3.987 1.00 0.00 C ATOM 441 C LYS A 28 7.595 -11.813 -4.044 1.00 0.00 C ATOM 442 O LYS A 28 8.033 -10.684 -4.289 1.00 0.00 O ATOM 443 CB LYS A 28 8.294 -13.893 -5.241 1.00 0.00 C ATOM 444 CG LYS A 28 9.563 -14.483 -5.844 1.00 0.00 C ATOM 445 CD LYS A 28 10.469 -15.082 -4.778 1.00 0.00 C ATOM 446 CE LYS A 28 11.613 -14.144 -4.425 1.00 0.00 C ATOM 447 NZ LYS A 28 12.907 -14.605 -4.999 1.00 0.00 N ATOM 0 H LYS A 28 8.281 -14.829 -2.915 1.00 0.00 H new ATOM 0 HA LYS A 28 9.554 -12.695 -3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.615 -14.708 -4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.797 -13.286 -5.998 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.297 -15.252 -6.569 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.103 -13.707 -6.386 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.885 -15.298 -3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.872 -16.031 -5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.389 -13.143 -4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.702 -14.072 -3.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.661 -13.939 -4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.135 -15.549 -4.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.831 -14.649 -6.035 1.00 0.00 H new ATOM 461 N TYR A 29 6.310 -12.055 -3.807 1.00 0.00 N ATOM 462 CA TYR A 29 5.321 -10.989 -3.826 1.00 0.00 C ATOM 463 C TYR A 29 5.656 -9.942 -2.766 1.00 0.00 C ATOM 464 O TYR A 29 5.440 -8.741 -2.957 1.00 0.00 O ATOM 465 CB TYR A 29 3.925 -11.559 -3.602 1.00 0.00 C ATOM 466 CG TYR A 29 3.556 -12.648 -4.587 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.375 -12.358 -5.934 1.00 0.00 C ATOM 468 CD2 TYR A 29 3.392 -13.963 -4.172 1.00 0.00 C ATOM 469 CE1 TYR A 29 3.040 -13.348 -6.839 1.00 0.00 C ATOM 470 CE2 TYR A 29 3.058 -14.959 -5.070 1.00 0.00 C ATOM 471 CZ TYR A 29 2.882 -14.645 -6.401 1.00 0.00 C ATOM 472 OH TYR A 29 2.549 -15.634 -7.298 1.00 0.00 O ATOM 0 H TYR A 29 5.932 -12.979 -3.600 1.00 0.00 H new ATOM 0 HA TYR A 29 5.340 -10.507 -4.803 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.861 -11.958 -2.590 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.195 -10.752 -3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.498 -11.342 -6.280 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.528 -14.212 -3.130 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.903 -13.106 -7.883 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.936 -15.977 -4.731 1.00 0.00 H new ATOM 0 HH TYR A 29 2.477 -16.491 -6.828 1.00 0.00 H new ATOM 482 N ILE A 30 6.217 -10.406 -1.659 1.00 0.00 N ATOM 483 CA ILE A 30 6.618 -9.516 -0.585 1.00 0.00 C ATOM 484 C ILE A 30 7.657 -8.523 -1.101 1.00 0.00 C ATOM 485 O ILE A 30 7.791 -7.421 -0.578 1.00 0.00 O ATOM 486 CB ILE A 30 7.176 -10.303 0.630 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.639 -9.712 1.933 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.702 -10.320 0.640 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.993 -10.527 3.157 1.00 0.00 C ATOM 0 H ILE A 30 6.404 -11.393 -1.483 1.00 0.00 H new ATOM 0 HA ILE A 30 5.736 -8.973 -0.245 1.00 0.00 H new ATOM 0 HB ILE A 30 6.838 -11.336 0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.031 -8.702 2.053 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.555 -9.627 1.864 1.00 0.00 H new ATOM 0 HG21 ILE A 30 9.054 -10.881 1.506 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.067 -10.794 -0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.077 -9.298 0.693 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.580 -10.048 4.045 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.578 -11.530 3.059 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.077 -10.591 3.251 1.00 0.00 H new ATOM 501 N LYS A 31 8.388 -8.931 -2.139 1.00 0.00 N ATOM 502 CA LYS A 31 9.406 -8.077 -2.731 1.00 0.00 C ATOM 503 C LYS A 31 8.768 -6.996 -3.597 1.00 0.00 C ATOM 504 O LYS A 31 9.241 -5.861 -3.620 1.00 0.00 O ATOM 505 CB LYS A 31 10.398 -8.901 -3.560 1.00 0.00 C ATOM 506 CG LYS A 31 11.474 -8.057 -4.229 1.00 0.00 C ATOM 507 CD LYS A 31 12.726 -7.969 -3.371 1.00 0.00 C ATOM 508 CE LYS A 31 13.588 -9.214 -3.513 1.00 0.00 C ATOM 509 NZ LYS A 31 14.087 -9.694 -2.195 1.00 0.00 N ATOM 0 H LYS A 31 8.291 -9.845 -2.582 1.00 0.00 H new ATOM 0 HA LYS A 31 9.951 -7.596 -1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.874 -9.639 -2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.851 -9.452 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.725 -8.487 -5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.088 -7.055 -4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.304 -7.090 -3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.444 -7.838 -2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.010 -10.004 -3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.434 -8.998 -4.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.670 -10.544 -2.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.660 -8.950 -1.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.280 -9.924 -1.581 1.00 0.00 H new ATOM 523 N LEU A 32 7.684 -7.337 -4.301 1.00 0.00 N ATOM 524 CA LEU A 32 7.009 -6.345 -5.144 1.00 0.00 C ATOM 525 C LEU A 32 6.556 -5.171 -4.289 1.00 0.00 C ATOM 526 O LEU A 32 6.558 -4.023 -4.734 1.00 0.00 O ATOM 527 CB LEU A 32 5.801 -6.926 -5.897 1.00 0.00 C ATOM 528 CG LEU A 32 5.717 -8.447 -5.947 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.456 -8.894 -6.676 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.958 -9.032 -6.605 1.00 0.00 C ATOM 0 H LEU A 32 7.264 -8.266 -4.306 1.00 0.00 H new ATOM 0 HA LEU A 32 7.730 -6.018 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.891 -6.546 -5.433 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.819 -6.549 -6.919 1.00 0.00 H new ATOM 0 HG LEU A 32 5.667 -8.820 -4.924 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.416 -9.983 -6.700 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.579 -8.510 -6.155 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.469 -8.509 -7.696 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.878 -10.119 -6.631 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.045 -8.650 -7.622 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.841 -8.747 -6.034 1.00 0.00 H new ATOM 542 N ILE A 33 6.181 -5.473 -3.051 1.00 0.00 N ATOM 543 CA ILE A 33 5.738 -4.444 -2.115 1.00 0.00 C ATOM 544 C ILE A 33 6.908 -3.925 -1.292 1.00 0.00 C ATOM 545 O ILE A 33 7.079 -2.716 -1.128 1.00 0.00 O ATOM 546 CB ILE A 33 4.655 -4.959 -1.148 1.00 0.00 C ATOM 547 CG1 ILE A 33 4.925 -6.410 -0.766 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.271 -4.805 -1.762 1.00 0.00 C ATOM 549 CD1 ILE A 33 3.965 -6.945 0.258 1.00 0.00 C ATOM 0 H ILE A 33 6.175 -6.420 -2.672 1.00 0.00 H new ATOM 0 HA ILE A 33 5.314 -3.643 -2.720 1.00 0.00 H new ATOM 0 HB ILE A 33 4.689 -4.358 -0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.873 -7.030 -1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.941 -6.493 -0.380 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.520 -5.174 -1.064 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.082 -3.753 -1.975 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.218 -5.378 -2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.214 -7.982 0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.034 -6.349 1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.949 -6.893 -0.134 1.00 0.00 H new ATOM 561 N ALA A 34 7.713 -4.848 -0.775 1.00 0.00 N ATOM 562 CA ALA A 34 8.865 -4.486 0.035 1.00 0.00 C ATOM 563 C ALA A 34 9.815 -3.588 -0.748 1.00 0.00 C ATOM 564 O ALA A 34 10.518 -2.756 -0.172 1.00 0.00 O ATOM 565 CB ALA A 34 9.595 -5.733 0.514 1.00 0.00 C ATOM 0 H ALA A 34 7.586 -5.852 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 34 8.508 -3.935 0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.454 -5.442 1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.919 -6.343 1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.935 -6.309 -0.347 1.00 0.00 H new ATOM 571 N ASN A 35 9.831 -3.763 -2.067 1.00 0.00 N ATOM 572 CA ASN A 35 10.693 -2.971 -2.933 1.00 0.00 C ATOM 573 C ASN A 35 10.030 -1.642 -3.300 1.00 0.00 C ATOM 574 O ASN A 35 10.697 -0.713 -3.754 1.00 0.00 O ATOM 575 CB ASN A 35 11.045 -3.767 -4.193 1.00 0.00 C ATOM 576 CG ASN A 35 11.827 -2.948 -5.203 1.00 0.00 C ATOM 577 OD1 ASN A 35 12.625 -2.086 -4.837 1.00 0.00 O ATOM 578 ND2 ASN A 35 11.599 -3.217 -6.484 1.00 0.00 N ATOM 0 H ASN A 35 9.255 -4.447 -2.558 1.00 0.00 H new ATOM 0 HA ASN A 35 11.612 -2.746 -2.392 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.628 -4.644 -3.913 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.128 -4.129 -4.657 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.095 -2.700 -7.210 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.928 -3.941 -6.742 1.00 0.00 H new ATOM 585 N ALA A 36 8.718 -1.552 -3.089 1.00 0.00 N ATOM 586 CA ALA A 36 7.977 -0.331 -3.390 1.00 0.00 C ATOM 587 C ALA A 36 8.106 0.043 -4.871 1.00 0.00 C ATOM 588 O ALA A 36 8.004 -0.824 -5.738 1.00 0.00 O ATOM 589 CB ALA A 36 8.465 0.797 -2.491 1.00 0.00 C ATOM 0 H ALA A 36 8.148 -2.309 -2.711 1.00 0.00 H new ATOM 0 HA ALA A 36 6.919 -0.503 -3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.911 1.708 -2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.306 0.525 -1.447 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.528 0.966 -2.664 1.00 0.00 H new ATOM 595 N LYS A 37 8.317 1.338 -5.155 1.00 0.00 N ATOM 596 CA LYS A 37 8.449 1.841 -6.528 1.00 0.00 C ATOM 597 C LYS A 37 7.113 2.363 -7.040 1.00 0.00 C ATOM 598 O LYS A 37 7.067 3.250 -7.892 1.00 0.00 O ATOM 599 CB LYS A 37 8.988 0.762 -7.477 1.00 0.00 C ATOM 600 CG LYS A 37 9.740 1.325 -8.671 1.00 0.00 C ATOM 601 CD LYS A 37 9.928 0.275 -9.754 1.00 0.00 C ATOM 602 CE LYS A 37 11.214 0.504 -10.533 1.00 0.00 C ATOM 603 NZ LYS A 37 11.470 -0.588 -11.513 1.00 0.00 N ATOM 0 H LYS A 37 8.400 2.062 -4.441 1.00 0.00 H new ATOM 0 HA LYS A 37 9.167 2.661 -6.505 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.650 0.098 -6.921 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.156 0.156 -7.835 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.194 2.176 -9.078 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.713 1.695 -8.348 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.947 -0.717 -9.302 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.079 0.298 -10.437 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.156 1.457 -11.058 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.052 0.573 -9.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.355 -0.395 -12.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.551 -1.494 -11.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.683 -0.638 -12.191 1.00 0.00 H new ATOM 617 N THR A 38 6.027 1.815 -6.506 1.00 0.00 N ATOM 618 CA THR A 38 4.688 2.230 -6.899 1.00 0.00 C ATOM 619 C THR A 38 3.761 2.241 -5.690 1.00 0.00 C ATOM 620 O THR A 38 3.040 1.274 -5.443 1.00 0.00 O ATOM 621 CB THR A 38 4.135 1.294 -7.976 1.00 0.00 C ATOM 622 OG1 THR A 38 4.010 -0.027 -7.477 1.00 0.00 O ATOM 623 CG2 THR A 38 4.996 1.236 -9.218 1.00 0.00 C ATOM 0 H THR A 38 6.049 1.081 -5.798 1.00 0.00 H new ATOM 0 HA THR A 38 4.745 3.239 -7.307 1.00 0.00 H new ATOM 0 HB THR A 38 3.163 1.707 -8.246 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.651 0.000 -6.566 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.547 0.555 -9.941 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.071 2.231 -9.656 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.992 0.880 -8.954 1.00 0.00 H new ATOM 631 N VAL A 39 3.791 3.338 -4.935 1.00 0.00 N ATOM 632 CA VAL A 39 2.955 3.482 -3.737 1.00 0.00 C ATOM 633 C VAL A 39 1.556 2.904 -3.955 1.00 0.00 C ATOM 634 O VAL A 39 1.068 2.112 -3.143 1.00 0.00 O ATOM 635 CB VAL A 39 2.830 4.960 -3.312 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.202 5.786 -4.419 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.026 5.083 -2.025 1.00 0.00 C ATOM 0 H VAL A 39 4.386 4.144 -5.130 1.00 0.00 H new ATOM 0 HA VAL A 39 3.450 2.922 -2.943 1.00 0.00 H new ATOM 0 HB VAL A 39 3.832 5.347 -3.126 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.123 6.825 -4.098 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.823 5.728 -5.313 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.208 5.399 -4.642 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.950 6.133 -1.743 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.027 4.675 -2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.525 4.529 -1.230 1.00 0.00 H new ATOM 647 N GLU A 40 0.921 3.287 -5.058 1.00 0.00 N ATOM 648 CA GLU A 40 -0.411 2.787 -5.375 1.00 0.00 C ATOM 649 C GLU A 40 -0.369 1.276 -5.546 1.00 0.00 C ATOM 650 O GLU A 40 -1.231 0.559 -5.041 1.00 0.00 O ATOM 651 CB GLU A 40 -0.962 3.462 -6.637 1.00 0.00 C ATOM 652 CG GLU A 40 -2.091 4.438 -6.355 1.00 0.00 C ATOM 653 CD GLU A 40 -2.021 5.671 -7.226 1.00 0.00 C ATOM 654 OE1 GLU A 40 -0.900 6.066 -7.617 1.00 0.00 O ATOM 655 OE2 GLU A 40 -3.087 6.250 -7.517 1.00 0.00 O ATOM 0 H GLU A 40 1.305 3.938 -5.743 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.080 3.029 -4.549 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.152 3.990 -7.141 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.318 2.695 -7.324 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.047 3.939 -6.514 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.057 4.735 -5.307 1.00 0.00 H new ATOM 662 N GLY A 41 0.657 0.795 -6.243 1.00 0.00 N ATOM 663 CA GLY A 41 0.803 -0.631 -6.444 1.00 0.00 C ATOM 664 C GLY A 41 1.070 -1.356 -5.142 1.00 0.00 C ATOM 665 O GLY A 41 0.444 -2.371 -4.857 1.00 0.00 O ATOM 0 H GLY A 41 1.386 1.367 -6.670 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.102 -1.028 -6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.621 -0.819 -7.139 1.00 0.00 H new ATOM 669 N VAL A 42 1.989 -0.823 -4.335 1.00 0.00 N ATOM 670 CA VAL A 42 2.315 -1.424 -3.044 1.00 0.00 C ATOM 671 C VAL A 42 1.039 -1.799 -2.299 1.00 0.00 C ATOM 672 O VAL A 42 0.944 -2.871 -1.697 1.00 0.00 O ATOM 673 CB VAL A 42 3.140 -0.461 -2.169 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.689 -1.187 -0.953 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.269 0.164 -2.976 1.00 0.00 C ATOM 0 H VAL A 42 2.518 0.021 -4.553 1.00 0.00 H new ATOM 0 HA VAL A 42 2.908 -2.317 -3.239 1.00 0.00 H new ATOM 0 HB VAL A 42 2.484 0.339 -1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.269 -0.492 -0.346 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.863 -1.583 -0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.329 -2.007 -1.277 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.840 0.841 -2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.925 -0.621 -3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.852 0.720 -3.815 1.00 0.00 H new ATOM 685 N TRP A 43 0.054 -0.909 -2.362 1.00 0.00 N ATOM 686 CA TRP A 43 -1.227 -1.140 -1.709 1.00 0.00 C ATOM 687 C TRP A 43 -2.082 -2.116 -2.512 1.00 0.00 C ATOM 688 O TRP A 43 -2.880 -2.864 -1.947 1.00 0.00 O ATOM 689 CB TRP A 43 -1.978 0.180 -1.522 1.00 0.00 C ATOM 690 CG TRP A 43 -3.167 0.063 -0.619 1.00 0.00 C ATOM 691 CD1 TRP A 43 -3.179 0.180 0.741 1.00 0.00 C ATOM 692 CD2 TRP A 43 -4.520 -0.197 -1.012 1.00 0.00 C ATOM 693 NE1 TRP A 43 -4.457 0.007 1.218 1.00 0.00 N ATOM 694 CE2 TRP A 43 -5.296 -0.225 0.161 1.00 0.00 C ATOM 695 CE3 TRP A 43 -5.149 -0.409 -2.242 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -6.671 -0.454 0.140 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -6.512 -0.637 -2.262 1.00 0.00 C ATOM 698 CH2 TRP A 43 -7.260 -0.658 -1.079 1.00 0.00 C ATOM 0 H TRP A 43 0.120 -0.021 -2.859 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.030 -1.578 -0.731 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.294 0.925 -1.115 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.305 0.545 -2.496 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -2.312 0.379 1.353 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.735 0.045 2.199 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.580 -0.395 -3.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -7.250 -0.470 1.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -7.009 -0.802 -3.207 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -8.324 -0.839 -1.129 1.00 0.00 H new ATOM 709 N THR A 44 -1.911 -2.112 -3.834 1.00 0.00 N ATOM 710 CA THR A 44 -2.678 -3.007 -4.699 1.00 0.00 C ATOM 711 C THR A 44 -2.090 -4.413 -4.685 1.00 0.00 C ATOM 712 O THR A 44 -2.808 -5.395 -4.493 1.00 0.00 O ATOM 713 CB THR A 44 -2.713 -2.468 -6.131 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.756 -1.053 -6.135 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.900 -2.965 -6.928 1.00 0.00 C ATOM 0 H THR A 44 -1.255 -1.505 -4.325 1.00 0.00 H new ATOM 0 HA THR A 44 -3.697 -3.055 -4.315 1.00 0.00 H new ATOM 0 HB THR A 44 -1.800 -2.836 -6.599 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.878 -0.698 -5.881 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.865 -2.546 -7.933 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.869 -4.053 -6.987 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.823 -2.655 -6.438 1.00 0.00 H new ATOM 723 N LEU A 45 -0.781 -4.501 -4.878 1.00 0.00 N ATOM 724 CA LEU A 45 -0.089 -5.781 -4.876 1.00 0.00 C ATOM 725 C LEU A 45 -0.336 -6.510 -3.566 1.00 0.00 C ATOM 726 O LEU A 45 -0.463 -7.730 -3.539 1.00 0.00 O ATOM 727 CB LEU A 45 1.414 -5.574 -5.085 1.00 0.00 C ATOM 728 CG LEU A 45 1.889 -5.694 -6.534 1.00 0.00 C ATOM 729 CD1 LEU A 45 1.548 -7.064 -7.100 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.286 -4.590 -7.389 1.00 0.00 C ATOM 0 H LEU A 45 -0.175 -3.696 -5.039 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.477 -6.386 -5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.685 -4.587 -4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.953 -6.303 -4.480 1.00 0.00 H new ATOM 0 HG LEU A 45 2.973 -5.582 -6.549 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.895 -7.128 -8.131 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.036 -7.835 -6.505 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.468 -7.212 -7.070 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.636 -4.693 -8.416 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.199 -4.665 -7.367 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.590 -3.619 -6.998 1.00 0.00 H new ATOM 741 N LYS A 46 -0.410 -5.743 -2.483 1.00 0.00 N ATOM 742 CA LYS A 46 -0.653 -6.303 -1.161 1.00 0.00 C ATOM 743 C LYS A 46 -2.066 -6.871 -1.070 1.00 0.00 C ATOM 744 O LYS A 46 -2.258 -8.056 -0.798 1.00 0.00 O ATOM 745 CB LYS A 46 -0.449 -5.221 -0.093 1.00 0.00 C ATOM 746 CG LYS A 46 -1.038 -5.568 1.267 1.00 0.00 C ATOM 747 CD LYS A 46 -0.996 -4.380 2.214 1.00 0.00 C ATOM 748 CE LYS A 46 -2.234 -3.511 2.071 1.00 0.00 C ATOM 749 NZ LYS A 46 -3.486 -4.287 2.292 1.00 0.00 N ATOM 0 H LYS A 46 -0.305 -4.729 -2.497 1.00 0.00 H new ATOM 0 HA LYS A 46 0.055 -7.114 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.619 -5.037 0.022 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.897 -4.291 -0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.069 -5.900 1.144 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.485 -6.401 1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.916 -4.735 3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.106 -3.784 2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.185 -2.689 2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.253 -3.067 1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.246 -3.642 2.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.760 -4.763 1.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.327 -4.999 3.034 1.00 0.00 H new ATOM 763 N ASP A 47 -3.054 -6.015 -1.299 1.00 0.00 N ATOM 764 CA ASP A 47 -4.450 -6.434 -1.247 1.00 0.00 C ATOM 765 C ASP A 47 -4.703 -7.556 -2.248 1.00 0.00 C ATOM 766 O ASP A 47 -5.531 -8.439 -2.017 1.00 0.00 O ATOM 767 CB ASP A 47 -5.373 -5.248 -1.540 1.00 0.00 C ATOM 768 CG ASP A 47 -6.147 -4.803 -0.313 1.00 0.00 C ATOM 769 OD1 ASP A 47 -6.688 -5.678 0.396 1.00 0.00 O ATOM 770 OD2 ASP A 47 -6.211 -3.582 -0.063 1.00 0.00 O ATOM 0 H ASP A 47 -2.916 -5.029 -1.522 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.664 -6.804 -0.244 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.781 -4.414 -1.915 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.073 -5.522 -2.329 1.00 0.00 H new ATOM 775 N GLU A 48 -3.977 -7.514 -3.359 1.00 0.00 N ATOM 776 CA GLU A 48 -4.111 -8.523 -4.400 1.00 0.00 C ATOM 777 C GLU A 48 -3.398 -9.812 -4.006 1.00 0.00 C ATOM 778 O GLU A 48 -3.994 -10.894 -4.024 1.00 0.00 O ATOM 779 CB GLU A 48 -3.551 -7.995 -5.723 1.00 0.00 C ATOM 780 CG GLU A 48 -4.138 -8.677 -6.947 1.00 0.00 C ATOM 781 CD GLU A 48 -3.455 -8.254 -8.233 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.247 -8.534 -8.382 1.00 0.00 O ATOM 783 OE2 GLU A 48 -4.129 -7.643 -9.089 1.00 0.00 O ATOM 0 H GLU A 48 -3.288 -6.790 -3.561 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.171 -8.744 -4.525 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.743 -6.924 -5.787 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.469 -8.126 -5.728 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.052 -9.758 -6.833 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.201 -8.447 -7.012 1.00 0.00 H new ATOM 790 N ILE A 49 -2.118 -9.704 -3.651 1.00 0.00 N ATOM 791 CA ILE A 49 -1.349 -10.876 -3.263 1.00 0.00 C ATOM 792 C ILE A 49 -2.011 -11.611 -2.106 1.00 0.00 C ATOM 793 O ILE A 49 -1.806 -12.804 -1.928 1.00 0.00 O ATOM 794 CB ILE A 49 0.117 -10.561 -2.896 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.854 -11.860 -2.557 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.206 -9.588 -1.733 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.644 -12.966 -3.574 1.00 0.00 C ATOM 0 H ILE A 49 -1.600 -8.826 -3.625 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.332 -11.513 -4.147 1.00 0.00 H new ATOM 0 HB ILE A 49 0.588 -10.088 -3.757 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.921 -11.651 -2.476 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.523 -12.210 -1.579 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.253 -9.390 -1.503 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.289 -8.655 -2.001 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.282 -10.020 -0.859 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.197 -13.853 -3.266 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.418 -13.204 -3.639 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.002 -12.636 -4.549 1.00 0.00 H new ATOM 809 N LEU A 50 -2.817 -10.903 -1.329 1.00 0.00 N ATOM 810 CA LEU A 50 -3.512 -11.530 -0.217 1.00 0.00 C ATOM 811 C LEU A 50 -4.759 -12.237 -0.732 1.00 0.00 C ATOM 812 O LEU A 50 -5.159 -13.280 -0.215 1.00 0.00 O ATOM 813 CB LEU A 50 -3.885 -10.500 0.850 1.00 0.00 C ATOM 814 CG LEU A 50 -3.894 -11.036 2.280 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.503 -10.944 2.880 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.898 -10.274 3.130 1.00 0.00 C ATOM 0 H LEU A 50 -3.004 -9.907 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.847 -12.260 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.183 -9.668 0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.873 -10.100 0.620 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.195 -12.084 2.259 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.520 -11.329 3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.809 -11.534 2.281 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.179 -9.903 2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.890 -10.670 4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.630 -9.218 3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.895 -10.387 2.704 1.00 0.00 H new ATOM 828 N THR A 51 -5.361 -11.657 -1.769 1.00 0.00 N ATOM 829 CA THR A 51 -6.557 -12.222 -2.380 1.00 0.00 C ATOM 830 C THR A 51 -6.275 -13.585 -3.020 1.00 0.00 C ATOM 831 O THR A 51 -7.202 -14.353 -3.278 1.00 0.00 O ATOM 832 CB THR A 51 -7.111 -11.253 -3.429 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.690 -10.120 -2.809 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.164 -11.869 -4.328 1.00 0.00 C ATOM 0 H THR A 51 -5.036 -10.793 -2.203 1.00 0.00 H new ATOM 0 HA THR A 51 -7.297 -12.372 -1.594 1.00 0.00 H new ATOM 0 HB THR A 51 -6.253 -10.977 -4.041 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.982 -9.509 -2.516 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.510 -11.125 -5.045 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.735 -12.717 -4.863 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.005 -12.209 -3.723 1.00 0.00 H new ATOM 842 N PHE A 52 -5.000 -13.892 -3.282 1.00 0.00 N ATOM 843 CA PHE A 52 -4.644 -15.170 -3.898 1.00 0.00 C ATOM 844 C PHE A 52 -4.428 -16.257 -2.842 1.00 0.00 C ATOM 845 O PHE A 52 -3.578 -17.134 -2.991 1.00 0.00 O ATOM 846 CB PHE A 52 -3.415 -14.995 -4.818 1.00 0.00 C ATOM 847 CG PHE A 52 -2.088 -15.438 -4.245 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.757 -15.177 -2.926 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.169 -16.101 -5.042 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.535 -15.567 -2.412 1.00 0.00 C ATOM 851 CE2 PHE A 52 0.053 -16.499 -4.533 1.00 0.00 C ATOM 852 CZ PHE A 52 0.372 -16.230 -3.216 1.00 0.00 C ATOM 0 H PHE A 52 -4.209 -13.281 -3.080 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.477 -15.503 -4.517 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.594 -15.550 -5.739 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.337 -13.942 -5.090 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.463 -14.662 -2.291 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.410 -16.309 -6.074 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.289 -15.354 -1.382 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.758 -17.020 -5.164 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.327 -16.537 -2.816 1.00 0.00 H new