USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 359 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+ -165:sc= 0 (180deg=-0.153) USER MOD Single : A 11 GLN : amide:sc= -0.394 X(o=-0.39,f=-0.05) 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 25 THR OG1 : rot 22:sc= -1.47 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot -15:sc= 1.2 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.365 K(o=-0.37,f=-2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.868 USER MOD Single : A 44 THR OG1 : rot 79:sc= 1.24 USER MOD Single : A 46 LYS NZ :NH3+ -139:sc= -1.53 (180deg=-4.99!) USER MOD Single : A 50 LYS NZ :NH3+ 133:sc= 0.612 (180deg=0.378) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.67 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 2.901 8.478 3.158 1.00 0.00 N ATOM 146 CA LEU A 9 3.412 7.210 2.649 1.00 0.00 C ATOM 147 C LEU A 9 3.971 6.397 3.801 1.00 0.00 C ATOM 148 O LEU A 9 3.679 5.213 3.949 1.00 0.00 O ATOM 149 CB LEU A 9 4.495 7.441 1.597 1.00 0.00 C ATOM 150 CG LEU A 9 3.971 7.770 0.197 1.00 0.00 C ATOM 151 CD1 LEU A 9 4.059 9.265 -0.068 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.744 6.993 -0.859 1.00 0.00 C ATOM 0 HA LEU A 9 2.594 6.665 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.137 8.256 1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.118 6.549 1.536 1.00 0.00 H new ATOM 0 HG LEU A 9 2.924 7.473 0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.682 9.480 -1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.460 9.801 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.098 9.587 0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.357 7.240 -1.848 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.800 7.258 -0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.629 5.924 -0.681 1.00 0.00 H new ATOM 164 N LYS A 10 4.763 7.071 4.624 1.00 0.00 N ATOM 165 CA LYS A 10 5.371 6.462 5.796 1.00 0.00 C ATOM 166 C LYS A 10 4.346 5.626 6.552 1.00 0.00 C ATOM 167 O LYS A 10 4.658 4.564 7.092 1.00 0.00 O ATOM 168 CB LYS A 10 5.922 7.560 6.690 1.00 0.00 C ATOM 169 CG LYS A 10 7.432 7.504 6.874 1.00 0.00 C ATOM 170 CD LYS A 10 8.003 8.866 7.207 1.00 0.00 C ATOM 171 CE LYS A 10 7.676 9.275 8.640 1.00 0.00 C ATOM 172 NZ LYS A 10 6.420 10.071 8.716 1.00 0.00 N ATOM 0 H LYS A 10 5.001 8.055 4.497 1.00 0.00 H new ATOM 0 HA LYS A 10 6.181 5.802 5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.653 8.528 6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.444 7.494 7.667 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.676 6.802 7.671 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.897 7.127 5.963 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.084 8.852 7.069 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.603 9.608 6.516 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.579 8.383 9.259 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.501 9.858 9.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.362 10.541 9.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.418 10.788 7.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.602 9.441 8.596 1.00 0.00 H new ATOM 186 N GLN A 11 3.114 6.121 6.572 1.00 0.00 N ATOM 187 CA GLN A 11 2.017 5.443 7.244 1.00 0.00 C ATOM 188 C GLN A 11 1.436 4.356 6.343 1.00 0.00 C ATOM 189 O GLN A 11 1.088 3.270 6.806 1.00 0.00 O ATOM 190 CB GLN A 11 0.932 6.457 7.617 1.00 0.00 C ATOM 191 CG GLN A 11 -0.305 5.834 8.243 1.00 0.00 C ATOM 192 CD GLN A 11 -0.127 5.546 9.721 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.152 6.446 10.511 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.292 4.284 10.101 1.00 0.00 N ATOM 0 H GLN A 11 2.850 6.999 6.125 1.00 0.00 H new ATOM 0 HA GLN A 11 2.393 4.975 8.153 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.352 7.184 8.312 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.637 7.005 6.722 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.154 6.504 8.107 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.544 4.907 7.722 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.523 3.570 9.411 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.188 4.029 11.083 1.00 0.00 H new ATOM 203 N ALA A 12 1.341 4.660 5.051 1.00 0.00 N ATOM 204 CA ALA A 12 0.812 3.713 4.079 1.00 0.00 C ATOM 205 C ALA A 12 1.716 2.492 3.964 1.00 0.00 C ATOM 206 O ALA A 12 1.250 1.355 4.022 1.00 0.00 O ATOM 207 CB ALA A 12 0.656 4.382 2.722 1.00 0.00 C ATOM 0 H ALA A 12 1.624 5.556 4.655 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.168 3.382 4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.260 3.663 2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.031 5.224 2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.627 4.739 2.379 1.00 0.00 H new ATOM 213 N LYS A 13 3.012 2.738 3.805 1.00 0.00 N ATOM 214 CA LYS A 13 3.982 1.656 3.684 1.00 0.00 C ATOM 215 C LYS A 13 4.133 0.915 5.008 1.00 0.00 C ATOM 216 O LYS A 13 4.028 -0.311 5.058 1.00 0.00 O ATOM 217 CB LYS A 13 5.337 2.209 3.236 1.00 0.00 C ATOM 218 CG LYS A 13 5.261 3.055 1.976 1.00 0.00 C ATOM 219 CD LYS A 13 6.642 3.315 1.395 1.00 0.00 C ATOM 220 CE LYS A 13 6.620 4.461 0.395 1.00 0.00 C ATOM 221 NZ LYS A 13 7.699 5.452 0.661 1.00 0.00 N ATOM 0 H LYS A 13 3.414 3.674 3.757 1.00 0.00 H new ATOM 0 HA LYS A 13 3.619 0.953 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.760 2.809 4.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.021 1.378 3.065 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.642 2.550 1.234 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.776 4.004 2.203 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.339 3.547 2.200 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.008 2.412 0.907 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.732 4.064 -0.614 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.651 4.959 0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.649 6.217 -0.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.578 5.850 1.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.625 4.983 0.597 1.00 0.00 H new ATOM 235 N GLU A 14 4.374 1.667 6.079 1.00 0.00 N ATOM 236 CA GLU A 14 4.535 1.071 7.411 1.00 0.00 C ATOM 237 C GLU A 14 3.401 0.092 7.700 1.00 0.00 C ATOM 238 O GLU A 14 3.611 -0.958 8.307 1.00 0.00 O ATOM 239 CB GLU A 14 4.580 2.148 8.507 1.00 0.00 C ATOM 240 CG GLU A 14 4.737 1.577 9.906 1.00 0.00 C ATOM 241 CD GLU A 14 5.705 2.377 10.755 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.888 2.470 10.374 1.00 0.00 O ATOM 243 OE2 GLU A 14 5.275 2.906 11.800 1.00 0.00 O ATOM 0 H GLU A 14 4.462 2.683 6.056 1.00 0.00 H new ATOM 0 HA GLU A 14 5.484 0.535 7.417 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.408 2.828 8.305 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.665 2.739 8.464 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.764 1.552 10.396 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.085 0.546 9.837 1.00 0.00 H new ATOM 250 N GLU A 15 2.201 0.444 7.253 1.00 0.00 N ATOM 251 CA GLU A 15 1.032 -0.401 7.454 1.00 0.00 C ATOM 252 C GLU A 15 1.074 -1.603 6.516 1.00 0.00 C ATOM 253 O GLU A 15 0.613 -2.690 6.862 1.00 0.00 O ATOM 254 CB GLU A 15 -0.252 0.401 7.226 1.00 0.00 C ATOM 255 CG GLU A 15 -0.897 0.890 8.512 1.00 0.00 C ATOM 256 CD GLU A 15 -1.964 1.939 8.266 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.647 2.971 7.635 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.112 1.732 8.707 1.00 0.00 O ATOM 0 H GLU A 15 2.013 1.310 6.748 1.00 0.00 H new ATOM 0 HA GLU A 15 1.042 -0.761 8.483 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.027 1.259 6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.966 -0.218 6.683 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.339 0.043 9.037 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.129 1.304 9.165 1.00 0.00 H new ATOM 265 N ALA A 16 1.633 -1.399 5.325 1.00 0.00 N ATOM 266 CA ALA A 16 1.740 -2.465 4.337 1.00 0.00 C ATOM 267 C ALA A 16 2.440 -3.688 4.924 1.00 0.00 C ATOM 268 O ALA A 16 1.990 -4.820 4.741 1.00 0.00 O ATOM 269 CB ALA A 16 2.481 -1.968 3.105 1.00 0.00 C ATOM 0 H ALA A 16 2.018 -0.504 5.023 1.00 0.00 H new ATOM 0 HA ALA A 16 0.733 -2.762 4.045 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.554 -2.774 2.375 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.938 -1.130 2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.482 -1.644 3.389 1.00 0.00 H new ATOM 275 N ILE A 17 3.538 -3.451 5.640 1.00 0.00 N ATOM 276 CA ILE A 17 4.288 -4.543 6.261 1.00 0.00 C ATOM 277 C ILE A 17 3.567 -5.057 7.504 1.00 0.00 C ATOM 278 O ILE A 17 3.382 -6.259 7.673 1.00 0.00 O ATOM 279 CB ILE A 17 5.727 -4.128 6.656 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.448 -3.466 5.475 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.509 -5.343 7.133 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.135 -1.997 5.323 1.00 0.00 C ATOM 0 H ILE A 17 3.926 -2.522 5.804 1.00 0.00 H new ATOM 0 HA ILE A 17 4.353 -5.331 5.511 1.00 0.00 H new ATOM 0 HB ILE A 17 5.664 -3.403 7.468 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.524 -3.589 5.602 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.174 -3.984 4.556 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.519 -5.040 7.408 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.012 -5.778 8.000 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.557 -6.082 6.333 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.680 -1.595 4.468 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.064 -1.868 5.164 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.435 -1.466 6.226 1.00 0.00 H new ATOM 294 N LYS A 18 3.158 -4.128 8.362 1.00 0.00 N ATOM 295 CA LYS A 18 2.452 -4.460 9.595 1.00 0.00 C ATOM 296 C LYS A 18 1.209 -5.282 9.296 1.00 0.00 C ATOM 297 O LYS A 18 0.985 -6.328 9.905 1.00 0.00 O ATOM 298 CB LYS A 18 2.067 -3.182 10.343 1.00 0.00 C ATOM 299 CG LYS A 18 1.349 -3.438 11.656 1.00 0.00 C ATOM 300 CD LYS A 18 2.161 -4.347 12.568 1.00 0.00 C ATOM 301 CE LYS A 18 2.196 -3.824 13.996 1.00 0.00 C ATOM 302 NZ LYS A 18 3.577 -3.467 14.423 1.00 0.00 N ATOM 0 H LYS A 18 3.306 -3.128 8.224 1.00 0.00 H new ATOM 0 HA LYS A 18 3.117 -5.053 10.223 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.968 -2.600 10.539 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.428 -2.574 9.702 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.161 -2.490 12.160 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.378 -3.892 11.458 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.733 -5.349 12.558 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.178 -4.431 12.186 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.553 -2.948 14.077 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.792 -4.580 14.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.558 -3.115 15.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.185 -4.309 14.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.954 -2.727 13.796 1.00 0.00 H new ATOM 316 N GLU A 19 0.409 -4.818 8.340 1.00 0.00 N ATOM 317 CA GLU A 19 -0.794 -5.540 7.958 1.00 0.00 C ATOM 318 C GLU A 19 -0.410 -6.929 7.495 1.00 0.00 C ATOM 319 O GLU A 19 -1.018 -7.922 7.898 1.00 0.00 O ATOM 320 CB GLU A 19 -1.556 -4.795 6.859 1.00 0.00 C ATOM 321 CG GLU A 19 -2.026 -3.412 7.276 1.00 0.00 C ATOM 322 CD GLU A 19 -3.384 -3.436 7.949 1.00 0.00 C ATOM 323 OE1 GLU A 19 -3.432 -3.633 9.181 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.399 -3.255 7.244 1.00 0.00 O ATOM 0 H GLU A 19 0.572 -3.954 7.822 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.455 -5.614 8.821 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.915 -4.703 5.982 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.420 -5.389 6.561 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.295 -2.974 7.956 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.071 -2.768 6.398 1.00 0.00 H new ATOM 331 N LEU A 20 0.636 -7.002 6.680 1.00 0.00 N ATOM 332 CA LEU A 20 1.126 -8.280 6.215 1.00 0.00 C ATOM 333 C LEU A 20 1.583 -9.093 7.415 1.00 0.00 C ATOM 334 O LEU A 20 1.385 -10.304 7.481 1.00 0.00 O ATOM 335 CB LEU A 20 2.281 -8.085 5.244 1.00 0.00 C ATOM 336 CG LEU A 20 2.190 -8.948 3.993 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.409 -8.208 2.924 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.579 -9.327 3.507 1.00 0.00 C ATOM 0 H LEU A 20 1.153 -6.194 6.334 1.00 0.00 H new ATOM 0 HA LEU A 20 0.329 -8.808 5.692 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.320 -7.037 4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.216 -8.306 5.758 1.00 0.00 H new ATOM 0 HG LEU A 20 1.663 -9.873 4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.344 -8.825 2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.405 -7.993 3.290 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.916 -7.273 2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.496 -9.944 2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.142 -8.423 3.274 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.097 -9.886 4.286 1.00 0.00 H new ATOM 350 N VAL A 21 2.183 -8.393 8.378 1.00 0.00 N ATOM 351 CA VAL A 21 2.656 -9.030 9.598 1.00 0.00 C ATOM 352 C VAL A 21 1.478 -9.624 10.358 1.00 0.00 C ATOM 353 O VAL A 21 1.602 -10.681 10.980 1.00 0.00 O ATOM 354 CB VAL A 21 3.422 -8.055 10.526 1.00 0.00 C ATOM 355 CG1 VAL A 21 3.940 -8.792 11.749 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.567 -7.387 9.776 1.00 0.00 C ATOM 0 H VAL A 21 2.351 -7.388 8.333 1.00 0.00 H new ATOM 0 HA VAL A 21 3.354 -9.812 9.298 1.00 0.00 H new ATOM 0 HB VAL A 21 2.734 -7.277 10.856 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.477 -8.096 12.393 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.101 -9.221 12.297 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.614 -9.589 11.435 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.092 -6.706 10.446 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.259 -8.148 9.416 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.170 -6.828 8.929 1.00 0.00 H new ATOM 366 N ASP A 22 0.336 -8.951 10.300 1.00 0.00 N ATOM 367 CA ASP A 22 -0.864 -9.423 10.979 1.00 0.00 C ATOM 368 C ASP A 22 -1.385 -10.703 10.335 1.00 0.00 C ATOM 369 O ASP A 22 -2.082 -11.492 10.977 1.00 0.00 O ATOM 370 CB ASP A 22 -1.953 -8.349 10.943 1.00 0.00 C ATOM 371 CG ASP A 22 -3.111 -8.668 11.867 1.00 0.00 C ATOM 372 OD1 ASP A 22 -3.953 -9.511 11.492 1.00 0.00 O ATOM 373 OD2 ASP A 22 -3.178 -8.075 12.965 1.00 0.00 O ATOM 0 H ASP A 22 0.215 -8.076 9.790 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.602 -9.635 12.016 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.521 -7.388 11.224 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.324 -8.245 9.923 1.00 0.00 H new ATOM 378 N ALA A 23 -1.033 -10.920 9.069 1.00 0.00 N ATOM 379 CA ALA A 23 -1.471 -12.103 8.344 1.00 0.00 C ATOM 380 C ALA A 23 -0.296 -12.799 7.657 1.00 0.00 C ATOM 381 O ALA A 23 0.256 -13.770 8.180 1.00 0.00 O ATOM 382 CB ALA A 23 -2.541 -11.747 7.331 1.00 0.00 C ATOM 0 H ALA A 23 -0.444 -10.288 8.526 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.897 -12.797 9.069 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.854 -12.646 6.801 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.398 -11.312 7.845 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.141 -11.026 6.618 1.00 0.00 H new ATOM 388 N GLY A 24 0.083 -12.304 6.485 1.00 0.00 N ATOM 389 CA GLY A 24 1.187 -12.892 5.745 1.00 0.00 C ATOM 390 C GLY A 24 1.031 -12.711 4.247 1.00 0.00 C ATOM 391 O GLY A 24 1.703 -11.874 3.640 1.00 0.00 O ATOM 0 H GLY A 24 -0.356 -11.503 6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.123 -12.437 6.069 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.252 -13.955 5.976 1.00 0.00 H new ATOM 395 N THR A 25 0.130 -13.492 3.651 1.00 0.00 N ATOM 396 CA THR A 25 -0.137 -13.426 2.213 1.00 0.00 C ATOM 397 C THR A 25 1.143 -13.246 1.396 1.00 0.00 C ATOM 398 O THR A 25 2.246 -13.466 1.887 1.00 0.00 O ATOM 399 CB THR A 25 -1.118 -12.288 1.913 1.00 0.00 C ATOM 400 OG1 THR A 25 -1.664 -12.432 0.615 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.494 -10.909 1.999 1.00 0.00 C ATOM 0 H THR A 25 -0.432 -14.184 4.147 1.00 0.00 H new ATOM 0 HA THR A 25 -0.580 -14.378 1.919 1.00 0.00 H new ATOM 0 HB THR A 25 -1.888 -12.363 2.681 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.586 -13.366 0.329 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.247 -10.154 1.774 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.107 -10.747 3.005 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.321 -10.833 1.280 1.00 0.00 H new ATOM 409 N ALA A 26 0.974 -12.844 0.140 1.00 0.00 N ATOM 410 CA ALA A 26 2.098 -12.631 -0.757 1.00 0.00 C ATOM 411 C ALA A 26 2.793 -11.306 -0.463 1.00 0.00 C ATOM 412 O ALA A 26 2.314 -10.243 -0.857 1.00 0.00 O ATOM 413 CB ALA A 26 1.618 -12.665 -2.198 1.00 0.00 C ATOM 0 H ALA A 26 0.062 -12.659 -0.279 1.00 0.00 H new ATOM 0 HA ALA A 26 2.822 -13.431 -0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.464 -12.505 -2.867 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.167 -13.635 -2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.878 -11.880 -2.354 1.00 0.00 H new ATOM 419 N GLU A 27 3.925 -11.376 0.227 1.00 0.00 N ATOM 420 CA GLU A 27 4.685 -10.178 0.565 1.00 0.00 C ATOM 421 C GLU A 27 5.077 -9.414 -0.694 1.00 0.00 C ATOM 422 O GLU A 27 5.219 -8.192 -0.670 1.00 0.00 O ATOM 423 CB GLU A 27 5.933 -10.543 1.369 1.00 0.00 C ATOM 424 CG GLU A 27 6.875 -11.476 0.631 1.00 0.00 C ATOM 425 CD GLU A 27 8.256 -10.881 0.430 1.00 0.00 C ATOM 426 OE1 GLU A 27 8.355 -9.638 0.344 1.00 0.00 O ATOM 427 OE2 GLU A 27 9.235 -11.654 0.359 1.00 0.00 O ATOM 0 H GLU A 27 4.336 -12.247 0.563 1.00 0.00 H new ATOM 0 HA GLU A 27 4.050 -9.536 1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.468 -9.630 1.629 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.629 -11.012 2.305 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.964 -12.409 1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.446 -11.724 -0.340 1.00 0.00 H new ATOM 434 N LYS A 28 5.245 -10.141 -1.799 1.00 0.00 N ATOM 435 CA LYS A 28 5.613 -9.522 -3.069 1.00 0.00 C ATOM 436 C LYS A 28 4.719 -8.318 -3.350 1.00 0.00 C ATOM 437 O LYS A 28 5.146 -7.343 -3.971 1.00 0.00 O ATOM 438 CB LYS A 28 5.495 -10.539 -4.208 1.00 0.00 C ATOM 439 CG LYS A 28 6.720 -11.430 -4.356 1.00 0.00 C ATOM 440 CD LYS A 28 6.385 -12.889 -4.093 1.00 0.00 C ATOM 441 CE LYS A 28 7.130 -13.810 -5.043 1.00 0.00 C ATOM 442 NZ LYS A 28 6.740 -15.231 -4.854 1.00 0.00 N ATOM 0 H LYS A 28 5.132 -11.154 -1.839 1.00 0.00 H new ATOM 0 HA LYS A 28 6.647 -9.184 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.619 -11.165 -4.036 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.328 -10.006 -5.144 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.128 -11.325 -5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.495 -11.103 -3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.640 -13.142 -3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.311 -13.043 -4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.928 -13.511 -6.072 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.203 -13.704 -4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.270 -15.828 -5.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.956 -15.524 -3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.720 -15.337 -5.029 1.00 0.00 H new ATOM 456 N TYR A 29 3.480 -8.386 -2.870 1.00 0.00 N ATOM 457 CA TYR A 29 2.538 -7.294 -3.054 1.00 0.00 C ATOM 458 C TYR A 29 3.072 -6.036 -2.382 1.00 0.00 C ATOM 459 O TYR A 29 2.893 -4.925 -2.883 1.00 0.00 O ATOM 460 CB TYR A 29 1.170 -7.675 -2.485 1.00 0.00 C ATOM 461 CG TYR A 29 0.143 -7.978 -3.538 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.394 -6.979 -4.335 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.289 -9.277 -3.728 1.00 0.00 C ATOM 464 CE1 TYR A 29 -1.340 -7.274 -5.297 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.227 -9.582 -4.681 1.00 0.00 C ATOM 466 CZ TYR A 29 -1.754 -8.579 -5.468 1.00 0.00 C ATOM 467 OH TYR A 29 -2.695 -8.880 -6.424 1.00 0.00 O ATOM 0 H TYR A 29 3.109 -9.184 -2.353 1.00 0.00 H new ATOM 0 HA TYR A 29 2.420 -7.097 -4.119 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.284 -8.546 -1.840 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.807 -6.860 -1.859 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.069 -5.958 -4.202 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.120 -10.067 -3.115 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.753 -6.488 -5.912 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.552 -10.603 -4.815 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.136 -8.056 -6.720 1.00 0.00 H new ATOM 477 N ILE A 30 3.756 -6.225 -1.259 1.00 0.00 N ATOM 478 CA ILE A 30 4.350 -5.115 -0.527 1.00 0.00 C ATOM 479 C ILE A 30 5.525 -4.558 -1.308 1.00 0.00 C ATOM 480 O ILE A 30 5.799 -3.360 -1.277 1.00 0.00 O ATOM 481 CB ILE A 30 4.818 -5.544 0.878 1.00 0.00 C ATOM 482 CG1 ILE A 30 3.673 -6.229 1.629 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.330 -4.344 1.660 1.00 0.00 C ATOM 484 CD1 ILE A 30 2.300 -5.752 1.203 1.00 0.00 C ATOM 0 H ILE A 30 3.913 -7.140 -0.836 1.00 0.00 H new ATOM 0 HA ILE A 30 3.586 -4.347 -0.406 1.00 0.00 H new ATOM 0 HB ILE A 30 5.638 -6.255 0.771 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.739 -7.306 1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.794 -6.054 2.698 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.656 -4.666 2.649 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.170 -3.895 1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.532 -3.609 1.763 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.538 -6.280 1.776 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.214 -4.681 1.385 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.159 -5.952 0.141 1.00 0.00 H new ATOM 496 N LYS A 31 6.198 -5.436 -2.037 1.00 0.00 N ATOM 497 CA LYS A 31 7.324 -5.027 -2.860 1.00 0.00 C ATOM 498 C LYS A 31 6.856 -3.994 -3.878 1.00 0.00 C ATOM 499 O LYS A 31 7.609 -3.104 -4.273 1.00 0.00 O ATOM 500 CB LYS A 31 7.938 -6.236 -3.572 1.00 0.00 C ATOM 501 CG LYS A 31 9.192 -5.903 -4.364 1.00 0.00 C ATOM 502 CD LYS A 31 10.340 -6.840 -4.020 1.00 0.00 C ATOM 503 CE LYS A 31 10.985 -7.417 -5.270 1.00 0.00 C ATOM 504 NZ LYS A 31 12.043 -8.409 -4.940 1.00 0.00 N ATOM 0 H LYS A 31 5.984 -6.433 -2.075 1.00 0.00 H new ATOM 0 HA LYS A 31 8.090 -4.585 -2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.178 -7.000 -2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.196 -6.666 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.977 -5.968 -5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.489 -4.874 -4.160 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.089 -6.301 -3.439 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.972 -7.651 -3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.222 -7.892 -5.886 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.416 -6.610 -5.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.458 -8.779 -5.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.784 -7.950 -4.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.627 -9.192 -4.397 1.00 0.00 H new ATOM 518 N LEU A 32 5.595 -4.118 -4.287 1.00 0.00 N ATOM 519 CA LEU A 32 4.998 -3.199 -5.249 1.00 0.00 C ATOM 520 C LEU A 32 4.585 -1.891 -4.573 1.00 0.00 C ATOM 521 O LEU A 32 4.687 -0.817 -5.167 1.00 0.00 O ATOM 522 CB LEU A 32 3.778 -3.847 -5.914 1.00 0.00 C ATOM 523 CG LEU A 32 3.704 -3.681 -7.432 1.00 0.00 C ATOM 524 CD1 LEU A 32 3.798 -2.212 -7.816 1.00 0.00 C ATOM 525 CD2 LEU A 32 4.810 -4.480 -8.108 1.00 0.00 C ATOM 0 H LEU A 32 4.965 -4.852 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 32 5.746 -2.974 -6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.778 -4.912 -5.680 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.875 -3.424 -5.473 1.00 0.00 H new ATOM 0 HG LEU A 32 2.742 -4.063 -7.773 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.743 -2.115 -8.900 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.973 -1.663 -7.361 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.745 -1.803 -7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.744 -4.351 -9.188 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.780 -4.126 -7.759 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.699 -5.536 -7.861 1.00 0.00 H new ATOM 537 N ILE A 33 4.115 -1.988 -3.330 1.00 0.00 N ATOM 538 CA ILE A 33 3.683 -0.809 -2.585 1.00 0.00 C ATOM 539 C ILE A 33 4.854 0.127 -2.293 1.00 0.00 C ATOM 540 O ILE A 33 4.676 1.341 -2.188 1.00 0.00 O ATOM 541 CB ILE A 33 2.963 -1.186 -1.263 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.967 -1.538 -0.156 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.998 -2.338 -1.497 1.00 0.00 C ATOM 544 CD1 ILE A 33 4.001 -0.524 0.968 1.00 0.00 C ATOM 0 H ILE A 33 4.024 -2.867 -2.821 1.00 0.00 H new ATOM 0 HA ILE A 33 2.968 -0.287 -3.221 1.00 0.00 H new ATOM 0 HB ILE A 33 2.397 -0.316 -0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.716 -2.516 0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.963 -1.621 -0.591 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.500 -2.592 -0.561 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.253 -2.044 -2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.548 -3.205 -1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.731 -0.834 1.716 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.281 0.451 0.570 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.015 -0.458 1.429 1.00 0.00 H new ATOM 556 N ALA A 34 6.053 -0.445 -2.165 1.00 0.00 N ATOM 557 CA ALA A 34 7.259 0.334 -1.884 1.00 0.00 C ATOM 558 C ALA A 34 7.275 1.629 -2.690 1.00 0.00 C ATOM 559 O ALA A 34 7.601 2.696 -2.167 1.00 0.00 O ATOM 560 CB ALA A 34 8.502 -0.492 -2.183 1.00 0.00 C ATOM 0 H ALA A 34 6.214 -1.448 -2.252 1.00 0.00 H new ATOM 0 HA ALA A 34 7.256 0.595 -0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.392 0.100 -1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.503 -1.386 -1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.502 -0.782 -3.234 1.00 0.00 H new ATOM 566 N ASN A 35 6.906 1.529 -3.961 1.00 0.00 N ATOM 567 CA ASN A 35 6.857 2.688 -4.839 1.00 0.00 C ATOM 568 C ASN A 35 5.409 3.093 -5.090 1.00 0.00 C ATOM 569 O ASN A 35 5.105 4.271 -5.282 1.00 0.00 O ATOM 570 CB ASN A 35 7.555 2.382 -6.167 1.00 0.00 C ATOM 571 CG ASN A 35 8.893 3.086 -6.291 1.00 0.00 C ATOM 572 OD1 ASN A 35 9.115 4.127 -5.670 1.00 0.00 O ATOM 573 ND2 ASN A 35 9.784 2.519 -7.085 1.00 0.00 N ATOM 0 H ASN A 35 6.635 0.652 -4.407 1.00 0.00 H new ATOM 0 HA ASN A 35 7.377 3.514 -4.355 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.704 1.306 -6.257 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.910 2.685 -6.992 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.704 2.944 -7.205 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.552 1.657 -7.578 1.00 0.00 H new ATOM 580 N ALA A 36 4.518 2.100 -5.072 1.00 0.00 N ATOM 581 CA ALA A 36 3.088 2.321 -5.284 1.00 0.00 C ATOM 582 C ALA A 36 2.822 3.378 -6.360 1.00 0.00 C ATOM 583 O ALA A 36 2.788 3.065 -7.551 1.00 0.00 O ATOM 584 CB ALA A 36 2.421 2.702 -3.969 1.00 0.00 C ATOM 0 H ALA A 36 4.767 1.124 -4.911 1.00 0.00 H new ATOM 0 HA ALA A 36 2.655 1.388 -5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.356 2.865 -4.135 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.557 1.898 -3.246 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.872 3.616 -3.584 1.00 0.00 H new ATOM 590 N LYS A 37 2.633 4.627 -5.932 1.00 0.00 N ATOM 591 CA LYS A 37 2.367 5.738 -6.843 1.00 0.00 C ATOM 592 C LYS A 37 1.823 6.930 -6.063 1.00 0.00 C ATOM 593 O LYS A 37 2.090 8.086 -6.399 1.00 0.00 O ATOM 594 CB LYS A 37 1.366 5.329 -7.931 1.00 0.00 C ATOM 595 CG LYS A 37 2.016 5.045 -9.278 1.00 0.00 C ATOM 596 CD LYS A 37 1.356 5.839 -10.394 1.00 0.00 C ATOM 597 CE LYS A 37 -0.119 5.493 -10.533 1.00 0.00 C ATOM 598 NZ LYS A 37 -0.404 4.770 -11.803 1.00 0.00 N ATOM 0 H LYS A 37 2.660 4.895 -4.948 1.00 0.00 H new ATOM 0 HA LYS A 37 3.304 6.016 -7.325 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.827 4.441 -7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.629 6.123 -8.052 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.076 5.294 -9.231 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.948 3.980 -9.499 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.463 6.905 -10.194 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.867 5.638 -11.335 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.428 4.878 -9.688 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.711 6.407 -10.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.420 4.553 -11.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.133 5.367 -12.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.141 3.885 -11.828 1.00 0.00 H new ATOM 612 N THR A 38 1.061 6.631 -5.017 1.00 0.00 N ATOM 613 CA THR A 38 0.471 7.659 -4.169 1.00 0.00 C ATOM 614 C THR A 38 0.015 7.054 -2.846 1.00 0.00 C ATOM 615 O THR A 38 0.082 5.840 -2.655 1.00 0.00 O ATOM 616 CB THR A 38 -0.712 8.323 -4.877 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.542 8.285 -6.283 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.914 9.769 -4.478 1.00 0.00 C ATOM 0 H THR A 38 0.836 5.677 -4.735 1.00 0.00 H new ATOM 0 HA THR A 38 1.228 8.417 -3.968 1.00 0.00 H new ATOM 0 HB THR A 38 -1.588 7.752 -4.570 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.309 8.713 -6.717 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.768 10.179 -5.016 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.099 9.828 -3.405 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.021 10.343 -4.724 1.00 0.00 H new ATOM 626 N VAL A 39 -0.452 7.901 -1.935 1.00 0.00 N ATOM 627 CA VAL A 39 -0.918 7.436 -0.632 1.00 0.00 C ATOM 628 C VAL A 39 -1.988 6.358 -0.785 1.00 0.00 C ATOM 629 O VAL A 39 -1.930 5.312 -0.133 1.00 0.00 O ATOM 630 CB VAL A 39 -1.489 8.594 0.208 1.00 0.00 C ATOM 631 CG1 VAL A 39 -0.379 9.541 0.639 1.00 0.00 C ATOM 632 CG2 VAL A 39 -2.565 9.340 -0.566 1.00 0.00 C ATOM 0 H VAL A 39 -0.518 8.909 -2.073 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.053 7.017 -0.118 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.946 8.174 1.104 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.802 10.352 1.231 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.351 8.997 1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.111 9.953 -0.243 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.955 10.154 0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.138 9.747 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.374 8.654 -0.816 1.00 0.00 H new ATOM 642 N GLU A 40 -2.962 6.617 -1.649 1.00 0.00 N ATOM 643 CA GLU A 40 -4.043 5.668 -1.888 1.00 0.00 C ATOM 644 C GLU A 40 -3.531 4.432 -2.616 1.00 0.00 C ATOM 645 O GLU A 40 -3.928 3.310 -2.306 1.00 0.00 O ATOM 646 CB GLU A 40 -5.160 6.330 -2.699 1.00 0.00 C ATOM 647 CG GLU A 40 -6.451 5.527 -2.721 1.00 0.00 C ATOM 648 CD GLU A 40 -7.524 6.175 -3.576 1.00 0.00 C ATOM 649 OE1 GLU A 40 -7.338 6.244 -4.809 1.00 0.00 O ATOM 650 OE2 GLU A 40 -8.548 6.613 -3.012 1.00 0.00 O ATOM 0 H GLU A 40 -3.026 7.476 -2.196 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.441 5.357 -0.922 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.363 7.318 -2.285 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.816 6.478 -3.723 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.246 4.525 -3.099 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.822 5.414 -1.702 1.00 0.00 H new ATOM 657 N GLY A 41 -2.644 4.644 -3.581 1.00 0.00 N ATOM 658 CA GLY A 41 -2.089 3.534 -4.332 1.00 0.00 C ATOM 659 C GLY A 41 -1.463 2.490 -3.431 1.00 0.00 C ATOM 660 O GLY A 41 -1.532 1.292 -3.712 1.00 0.00 O ATOM 0 H GLY A 41 -2.300 5.564 -3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.875 3.072 -4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.338 3.908 -5.028 1.00 0.00 H new ATOM 664 N VAL A 42 -0.861 2.942 -2.335 1.00 0.00 N ATOM 665 CA VAL A 42 -0.229 2.033 -1.385 1.00 0.00 C ATOM 666 C VAL A 42 -1.290 1.302 -0.575 1.00 0.00 C ATOM 667 O VAL A 42 -1.271 0.074 -0.467 1.00 0.00 O ATOM 668 CB VAL A 42 0.728 2.771 -0.419 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.814 1.829 0.087 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.349 3.991 -1.086 1.00 0.00 C ATOM 0 H VAL A 42 -0.798 3.928 -2.083 1.00 0.00 H new ATOM 0 HA VAL A 42 0.359 1.321 -1.965 1.00 0.00 H new ATOM 0 HB VAL A 42 0.142 3.114 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.476 2.368 0.765 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.354 0.994 0.616 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.390 1.450 -0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.017 4.489 -0.383 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.914 3.678 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.561 4.680 -1.389 1.00 0.00 H new ATOM 680 N TRP A 43 -2.229 2.066 -0.022 1.00 0.00 N ATOM 681 CA TRP A 43 -3.313 1.490 0.762 1.00 0.00 C ATOM 682 C TRP A 43 -4.071 0.458 -0.068 1.00 0.00 C ATOM 683 O TRP A 43 -4.628 -0.500 0.467 1.00 0.00 O ATOM 684 CB TRP A 43 -4.277 2.585 1.233 1.00 0.00 C ATOM 685 CG TRP A 43 -4.249 2.817 2.715 1.00 0.00 C ATOM 686 CD1 TRP A 43 -5.023 2.188 3.645 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.417 3.740 3.444 1.00 0.00 C ATOM 688 NE1 TRP A 43 -4.731 2.656 4.902 1.00 0.00 N ATOM 689 CE2 TRP A 43 -3.753 3.608 4.807 1.00 0.00 C ATOM 690 CE3 TRP A 43 -2.425 4.664 3.084 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -3.135 4.359 5.803 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -1.815 5.407 4.080 1.00 0.00 C ATOM 693 CH2 TRP A 43 -2.173 5.251 5.422 1.00 0.00 C ATOM 0 H TRP A 43 -2.259 3.082 -0.103 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.883 1.001 1.636 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.031 3.517 0.724 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.291 2.317 0.935 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.760 1.430 3.424 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.172 2.344 5.767 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.143 4.793 2.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.407 4.240 6.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.048 6.120 3.815 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.679 5.848 6.174 1.00 0.00 H new ATOM 704 N THR A 44 -4.091 0.674 -1.381 1.00 0.00 N ATOM 705 CA THR A 44 -4.782 -0.227 -2.296 1.00 0.00 C ATOM 706 C THR A 44 -4.071 -1.574 -2.390 1.00 0.00 C ATOM 707 O THR A 44 -4.687 -2.618 -2.191 1.00 0.00 O ATOM 708 CB THR A 44 -4.883 0.406 -3.684 1.00 0.00 C ATOM 709 OG1 THR A 44 -5.511 1.672 -3.614 1.00 0.00 O ATOM 710 CG2 THR A 44 -5.661 -0.437 -4.671 1.00 0.00 C ATOM 0 H THR A 44 -3.636 1.466 -1.834 1.00 0.00 H new ATOM 0 HA THR A 44 -5.784 -0.398 -1.904 1.00 0.00 H new ATOM 0 HB THR A 44 -3.855 0.494 -4.036 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.866 2.340 -3.302 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.695 0.070 -5.635 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.173 -1.405 -4.787 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.676 -0.584 -4.303 1.00 0.00 H new ATOM 718 N LEU A 45 -2.780 -1.548 -2.705 1.00 0.00 N ATOM 719 CA LEU A 45 -2.005 -2.790 -2.834 1.00 0.00 C ATOM 720 C LEU A 45 -2.174 -3.684 -1.601 1.00 0.00 C ATOM 721 O LEU A 45 -2.545 -4.854 -1.719 1.00 0.00 O ATOM 722 CB LEU A 45 -0.512 -2.507 -3.066 1.00 0.00 C ATOM 723 CG LEU A 45 -0.108 -2.301 -4.528 1.00 0.00 C ATOM 724 CD1 LEU A 45 -0.234 -3.599 -5.310 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.933 -1.199 -5.173 1.00 0.00 C ATOM 0 H LEU A 45 -2.248 -0.695 -2.875 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.397 -3.314 -3.706 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.235 -1.618 -2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.066 -3.337 -2.659 1.00 0.00 H new ATOM 0 HG LEU A 45 0.937 -1.992 -4.547 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.058 -3.429 -6.346 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.416 -4.354 -4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.267 -3.945 -5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.625 -1.074 -6.211 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.989 -1.467 -5.138 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.777 -0.265 -4.633 1.00 0.00 H new ATOM 736 N LYS A 46 -1.902 -3.130 -0.420 1.00 0.00 N ATOM 737 CA LYS A 46 -2.024 -3.890 0.826 1.00 0.00 C ATOM 738 C LYS A 46 -3.457 -4.381 1.041 1.00 0.00 C ATOM 739 O LYS A 46 -3.695 -5.577 1.223 1.00 0.00 O ATOM 740 CB LYS A 46 -1.580 -3.033 2.018 1.00 0.00 C ATOM 741 CG LYS A 46 -2.293 -1.695 2.118 1.00 0.00 C ATOM 742 CD LYS A 46 -1.532 -0.722 3.007 1.00 0.00 C ATOM 743 CE LYS A 46 -2.456 -0.042 4.006 1.00 0.00 C ATOM 744 NZ LYS A 46 -1.756 1.032 4.763 1.00 0.00 N ATOM 0 H LYS A 46 -1.598 -2.164 -0.299 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.374 -4.762 0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.750 -3.593 2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.507 -2.856 1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.407 -1.267 1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.296 -1.845 2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.745 -1.254 3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.044 0.032 2.389 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.311 0.382 3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.846 -0.783 4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.045 0.998 5.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.728 0.891 4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.006 1.959 4.362 1.00 0.00 H new ATOM 758 N ASP A 47 -4.410 -3.452 1.022 1.00 0.00 N ATOM 759 CA ASP A 47 -5.815 -3.792 1.218 1.00 0.00 C ATOM 760 C ASP A 47 -6.310 -4.727 0.120 1.00 0.00 C ATOM 761 O ASP A 47 -7.162 -5.583 0.356 1.00 0.00 O ATOM 762 CB ASP A 47 -6.673 -2.525 1.248 1.00 0.00 C ATOM 763 CG ASP A 47 -6.549 -1.776 2.559 1.00 0.00 C ATOM 764 OD1 ASP A 47 -5.599 -0.975 2.698 1.00 0.00 O ATOM 765 OD2 ASP A 47 -7.401 -1.985 3.448 1.00 0.00 O ATOM 0 H ASP A 47 -4.234 -2.458 0.873 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.904 -4.305 2.175 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.378 -1.870 0.429 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.717 -2.792 1.082 1.00 0.00 H new ATOM 770 N GLU A 48 -5.766 -4.560 -1.080 1.00 0.00 N ATOM 771 CA GLU A 48 -6.148 -5.391 -2.215 1.00 0.00 C ATOM 772 C GLU A 48 -5.890 -6.858 -1.902 1.00 0.00 C ATOM 773 O GLU A 48 -6.631 -7.737 -2.341 1.00 0.00 O ATOM 774 CB GLU A 48 -5.375 -4.975 -3.468 1.00 0.00 C ATOM 775 CG GLU A 48 -5.692 -5.823 -4.689 1.00 0.00 C ATOM 776 CD GLU A 48 -4.614 -6.848 -4.984 1.00 0.00 C ATOM 777 OE1 GLU A 48 -4.322 -7.675 -4.095 1.00 0.00 O ATOM 778 OE2 GLU A 48 -4.061 -6.822 -6.103 1.00 0.00 O ATOM 0 H GLU A 48 -5.059 -3.856 -1.292 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.213 -5.253 -2.403 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.598 -3.932 -3.693 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.306 -5.035 -3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.642 -6.335 -4.534 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.817 -5.173 -5.555 1.00 0.00 H new ATOM 785 N ILE A 49 -4.839 -7.112 -1.132 1.00 0.00 N ATOM 786 CA ILE A 49 -4.494 -8.474 -0.750 1.00 0.00 C ATOM 787 C ILE A 49 -5.427 -8.976 0.342 1.00 0.00 C ATOM 788 O ILE A 49 -5.746 -10.164 0.404 1.00 0.00 O ATOM 789 CB ILE A 49 -3.041 -8.584 -0.247 1.00 0.00 C ATOM 790 CG1 ILE A 49 -2.094 -7.759 -1.122 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.605 -10.040 -0.222 1.00 0.00 C ATOM 792 CD1 ILE A 49 -1.090 -6.956 -0.326 1.00 0.00 C ATOM 0 H ILE A 49 -4.214 -6.396 -0.762 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.600 -9.086 -1.646 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.998 -8.185 0.766 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.560 -8.427 -1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.681 -7.081 -1.742 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.577 -10.106 0.135 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.257 -10.604 0.445 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.667 -10.456 -1.228 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.450 -6.395 -1.007 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.617 -6.263 0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.478 -7.630 0.274 1.00 0.00 H new ATOM 804 N LYS A 50 -5.868 -8.060 1.201 1.00 0.00 N ATOM 805 CA LYS A 50 -6.771 -8.412 2.293 1.00 0.00 C ATOM 806 C LYS A 50 -8.149 -8.790 1.756 1.00 0.00 C ATOM 807 O LYS A 50 -8.707 -9.823 2.123 1.00 0.00 O ATOM 808 CB LYS A 50 -6.899 -7.250 3.279 1.00 0.00 C ATOM 809 CG LYS A 50 -5.567 -6.634 3.674 1.00 0.00 C ATOM 810 CD LYS A 50 -4.613 -7.679 4.233 1.00 0.00 C ATOM 811 CE LYS A 50 -3.697 -7.087 5.291 1.00 0.00 C ATOM 812 NZ LYS A 50 -3.467 -8.033 6.417 1.00 0.00 N ATOM 0 H LYS A 50 -5.616 -7.072 1.162 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.351 -9.273 2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.529 -6.478 2.837 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.407 -7.601 4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.115 -6.155 2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.732 -5.855 4.418 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.184 -8.501 4.664 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.014 -8.096 3.424 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.742 -6.823 4.838 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.134 -6.165 5.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.451 -8.072 6.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.990 -7.708 7.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.799 -8.981 6.147 1.00 0.00 H new ATOM 826 N THR A 51 -8.691 -7.942 0.887 1.00 0.00 N ATOM 827 CA THR A 51 -10.005 -8.184 0.301 1.00 0.00 C ATOM 828 C THR A 51 -9.968 -9.367 -0.668 1.00 0.00 C ATOM 829 O THR A 51 -11.001 -9.958 -0.976 1.00 0.00 O ATOM 830 CB THR A 51 -10.507 -6.931 -0.423 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.456 -5.995 -0.598 1.00 0.00 O ATOM 832 CG2 THR A 51 -11.633 -6.230 0.307 1.00 0.00 C ATOM 0 H THR A 51 -8.241 -7.082 0.573 1.00 0.00 H new ATOM 0 HA THR A 51 -10.692 -8.426 1.112 1.00 0.00 H new ATOM 0 HB THR A 51 -10.883 -7.283 -1.384 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.797 -5.203 -1.063 1.00 0.00 H new ATOM 0 HG21 THR A 51 -11.942 -5.351 -0.259 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.478 -6.910 0.411 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.291 -5.923 1.295 1.00 0.00 H new