USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 337 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+ 175:sc= 0 (180deg=-0.0573) USER MOD Single : A 11 GLN : amide:sc= -0.162 X(o=-0.16,f=0) 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 55:sc= -0.976! USER MOD Single : A 28 LYS NZ :NH3+ 144:sc= -0.38 (180deg=-1.5!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.167) USER MOD Single : A 35 ASN : amide:sc=-0.00965 X(o=-0.0096,f=-0.0096) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -109:sc= 0.602 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.024 13.000 -4.526 1.00 0.00 N ATOM 146 CA LEU A 9 -0.129 11.763 -3.763 1.00 0.00 C ATOM 147 C LEU A 9 -0.827 10.678 -4.578 1.00 0.00 C ATOM 148 O LEU A 9 -0.543 9.493 -4.414 1.00 0.00 O ATOM 149 CB LEU A 9 -0.873 12.007 -2.450 1.00 0.00 C ATOM 150 CG LEU A 9 -2.156 12.827 -2.571 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.203 12.302 -1.608 1.00 0.00 C ATOM 152 CD2 LEU A 9 -1.877 14.300 -2.310 1.00 0.00 C ATOM 0 HA LEU A 9 0.879 11.419 -3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.118 11.042 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.200 12.515 -1.759 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.538 12.730 -3.587 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.114 12.894 -1.702 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.422 11.260 -1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.827 12.375 -0.587 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.803 14.867 -2.401 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.474 14.421 -1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.153 14.668 -3.038 1.00 0.00 H new ATOM 164 N LYS A 10 -1.744 11.094 -5.452 1.00 0.00 N ATOM 165 CA LYS A 10 -2.492 10.168 -6.303 1.00 0.00 C ATOM 166 C LYS A 10 -1.604 9.038 -6.817 1.00 0.00 C ATOM 167 O LYS A 10 -1.934 7.864 -6.669 1.00 0.00 O ATOM 168 CB LYS A 10 -3.105 10.915 -7.490 1.00 0.00 C ATOM 169 CG LYS A 10 -2.172 11.935 -8.127 1.00 0.00 C ATOM 170 CD LYS A 10 -2.920 13.196 -8.531 1.00 0.00 C ATOM 171 CE LYS A 10 -3.380 13.132 -9.977 1.00 0.00 C ATOM 172 NZ LYS A 10 -4.531 12.204 -10.154 1.00 0.00 N ATOM 0 H LYS A 10 -1.988 12.075 -5.590 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.285 9.732 -5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.405 10.190 -8.247 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.010 11.423 -7.158 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.377 12.191 -7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.695 11.496 -9.004 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.783 13.333 -7.879 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.275 14.063 -8.392 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.663 14.130 -10.312 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.552 12.807 -10.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.868 12.253 -11.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.230 11.232 -9.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.300 12.478 -9.510 1.00 0.00 H new ATOM 186 N GLN A 11 -0.471 9.398 -7.413 1.00 0.00 N ATOM 187 CA GLN A 11 0.465 8.404 -7.937 1.00 0.00 C ATOM 188 C GLN A 11 0.665 7.278 -6.926 1.00 0.00 C ATOM 189 O GLN A 11 0.827 6.112 -7.292 1.00 0.00 O ATOM 190 CB GLN A 11 1.808 9.058 -8.270 1.00 0.00 C ATOM 191 CG GLN A 11 2.288 10.040 -7.214 1.00 0.00 C ATOM 192 CD GLN A 11 3.800 10.120 -7.138 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.469 10.379 -8.137 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.345 9.899 -5.948 1.00 0.00 N ATOM 0 H GLN A 11 -0.178 10.366 -7.546 1.00 0.00 H new ATOM 0 HA GLN A 11 0.046 7.984 -8.851 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.560 8.279 -8.397 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.722 9.578 -9.224 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.886 11.029 -7.433 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.894 9.744 -6.242 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.751 9.687 -5.146 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.358 9.941 -5.835 1.00 0.00 H new ATOM 203 N ALA A 12 0.632 7.642 -5.650 1.00 0.00 N ATOM 204 CA ALA A 12 0.787 6.679 -4.572 1.00 0.00 C ATOM 205 C ALA A 12 -0.538 5.981 -4.285 1.00 0.00 C ATOM 206 O ALA A 12 -0.578 4.784 -4.005 1.00 0.00 O ATOM 207 CB ALA A 12 1.301 7.368 -3.318 1.00 0.00 C ATOM 0 H ALA A 12 0.498 8.604 -5.337 1.00 0.00 H new ATOM 0 HA ALA A 12 1.514 5.928 -4.882 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.412 6.635 -2.519 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.267 7.828 -3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.593 8.137 -3.009 1.00 0.00 H new ATOM 213 N LYS A 13 -1.627 6.737 -4.368 1.00 0.00 N ATOM 214 CA LYS A 13 -2.950 6.187 -4.130 1.00 0.00 C ATOM 215 C LYS A 13 -3.177 4.993 -5.053 1.00 0.00 C ATOM 216 O LYS A 13 -3.789 3.996 -4.667 1.00 0.00 O ATOM 217 CB LYS A 13 -4.021 7.276 -4.317 1.00 0.00 C ATOM 218 CG LYS A 13 -5.205 6.864 -5.181 1.00 0.00 C ATOM 219 CD LYS A 13 -4.849 6.898 -6.657 1.00 0.00 C ATOM 220 CE LYS A 13 -5.575 8.020 -7.383 1.00 0.00 C ATOM 221 NZ LYS A 13 -6.893 7.576 -7.916 1.00 0.00 N ATOM 0 H LYS A 13 -1.617 7.731 -4.598 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.026 5.836 -3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.391 7.574 -3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.553 8.154 -4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.527 5.860 -4.905 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.046 7.532 -4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.773 7.028 -6.769 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.104 5.943 -7.115 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.723 8.857 -6.701 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.955 8.382 -8.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.356 8.370 -8.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.751 6.794 -8.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.494 7.254 -7.131 1.00 0.00 H new ATOM 235 N GLU A 14 -2.654 5.099 -6.271 1.00 0.00 N ATOM 236 CA GLU A 14 -2.770 4.031 -7.252 1.00 0.00 C ATOM 237 C GLU A 14 -1.755 2.935 -6.938 1.00 0.00 C ATOM 238 O GLU A 14 -2.000 1.754 -7.185 1.00 0.00 O ATOM 239 CB GLU A 14 -2.549 4.584 -8.668 1.00 0.00 C ATOM 240 CG GLU A 14 -2.303 3.522 -9.737 1.00 0.00 C ATOM 241 CD GLU A 14 -1.748 4.109 -11.020 1.00 0.00 C ATOM 242 OE1 GLU A 14 -2.553 4.522 -11.881 1.00 0.00 O ATOM 243 OE2 GLU A 14 -0.508 4.155 -11.164 1.00 0.00 O ATOM 0 H GLU A 14 -2.144 5.918 -6.601 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.773 3.607 -7.205 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.421 5.172 -8.954 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.698 5.265 -8.649 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.607 2.777 -9.351 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.238 3.004 -9.952 1.00 0.00 H new ATOM 250 N GLU A 15 -0.614 3.340 -6.382 1.00 0.00 N ATOM 251 CA GLU A 15 0.443 2.401 -6.019 1.00 0.00 C ATOM 252 C GLU A 15 -0.111 1.267 -5.159 1.00 0.00 C ATOM 253 O GLU A 15 0.125 0.090 -5.434 1.00 0.00 O ATOM 254 CB GLU A 15 1.549 3.133 -5.255 1.00 0.00 C ATOM 255 CG GLU A 15 2.743 3.501 -6.114 1.00 0.00 C ATOM 256 CD GLU A 15 3.366 2.297 -6.794 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.284 1.186 -6.228 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.935 2.465 -7.893 1.00 0.00 O ATOM 0 H GLU A 15 -0.399 4.315 -6.173 1.00 0.00 H new ATOM 0 HA GLU A 15 0.853 1.975 -6.935 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.135 4.041 -4.816 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.886 2.505 -4.430 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.433 4.221 -6.871 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.493 3.993 -5.495 1.00 0.00 H new ATOM 265 N ALA A 16 -0.855 1.634 -4.122 1.00 0.00 N ATOM 266 CA ALA A 16 -1.447 0.653 -3.223 1.00 0.00 C ATOM 267 C ALA A 16 -2.669 0.001 -3.853 1.00 0.00 C ATOM 268 O ALA A 16 -2.887 -1.202 -3.704 1.00 0.00 O ATOM 269 CB ALA A 16 -1.809 1.308 -1.898 1.00 0.00 C ATOM 0 H ALA A 16 -1.062 2.604 -3.884 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.712 -0.130 -3.037 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.251 0.565 -1.234 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.910 1.718 -1.437 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.526 2.111 -2.073 1.00 0.00 H new ATOM 275 N ILE A 17 -3.464 0.794 -4.564 1.00 0.00 N ATOM 276 CA ILE A 17 -4.658 0.278 -5.221 1.00 0.00 C ATOM 277 C ILE A 17 -4.287 -0.854 -6.178 1.00 0.00 C ATOM 278 O ILE A 17 -4.904 -1.919 -6.166 1.00 0.00 O ATOM 279 CB ILE A 17 -5.406 1.403 -5.985 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.255 2.222 -5.012 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.276 0.847 -7.114 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.001 3.362 -5.671 1.00 0.00 C ATOM 0 H ILE A 17 -3.304 1.792 -4.699 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.326 -0.111 -4.452 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.656 2.049 -6.441 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.973 1.562 -4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.611 2.624 -4.230 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.781 1.668 -7.622 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.649 0.311 -7.826 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.019 0.165 -6.699 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.582 3.899 -4.921 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.288 4.044 -6.134 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.671 2.966 -6.433 1.00 0.00 H new ATOM 294 N LYS A 18 -3.267 -0.616 -6.999 1.00 0.00 N ATOM 295 CA LYS A 18 -2.807 -1.617 -7.954 1.00 0.00 C ATOM 296 C LYS A 18 -2.288 -2.857 -7.231 1.00 0.00 C ATOM 297 O LYS A 18 -2.526 -3.985 -7.663 1.00 0.00 O ATOM 298 CB LYS A 18 -1.708 -1.034 -8.844 1.00 0.00 C ATOM 299 CG LYS A 18 -1.275 -1.965 -9.965 1.00 0.00 C ATOM 300 CD LYS A 18 0.108 -1.605 -10.484 1.00 0.00 C ATOM 301 CE LYS A 18 0.769 -2.785 -11.177 1.00 0.00 C ATOM 302 NZ LYS A 18 0.804 -2.612 -12.655 1.00 0.00 N ATOM 0 H LYS A 18 -2.745 0.260 -7.021 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.653 -1.908 -8.577 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.061 -0.098 -9.276 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.842 -0.794 -8.227 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.273 -2.994 -9.605 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.996 -1.914 -10.781 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.030 -0.770 -11.180 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.733 -1.272 -9.655 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.785 -2.904 -10.801 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.229 -3.699 -10.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.262 -3.438 -13.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.167 -2.524 -13.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.341 -1.753 -12.891 1.00 0.00 H new ATOM 316 N GLU A 19 -1.577 -2.640 -6.128 1.00 0.00 N ATOM 317 CA GLU A 19 -1.026 -3.734 -5.342 1.00 0.00 C ATOM 318 C GLU A 19 -2.122 -4.470 -4.579 1.00 0.00 C ATOM 319 O GLU A 19 -2.041 -5.679 -4.368 1.00 0.00 O ATOM 320 CB GLU A 19 0.012 -3.193 -4.362 1.00 0.00 C ATOM 321 CG GLU A 19 1.112 -2.393 -5.037 1.00 0.00 C ATOM 322 CD GLU A 19 2.317 -3.242 -5.395 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.122 -4.396 -5.831 1.00 0.00 O ATOM 324 OE2 GLU A 19 3.455 -2.752 -5.239 1.00 0.00 O ATOM 0 H GLU A 19 -1.370 -1.712 -5.759 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.553 -4.440 -6.024 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.487 -2.563 -3.625 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.458 -4.026 -3.819 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.717 -1.931 -5.941 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.425 -1.585 -4.376 1.00 0.00 H new ATOM 331 N LEU A 20 -3.138 -3.727 -4.155 1.00 0.00 N ATOM 332 CA LEU A 20 -4.242 -4.305 -3.399 1.00 0.00 C ATOM 333 C LEU A 20 -4.997 -5.352 -4.219 1.00 0.00 C ATOM 334 O LEU A 20 -5.315 -6.429 -3.720 1.00 0.00 O ATOM 335 CB LEU A 20 -5.204 -3.207 -2.938 1.00 0.00 C ATOM 336 CG LEU A 20 -5.118 -2.827 -1.455 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.767 -2.219 -1.131 1.00 0.00 C ATOM 338 CD2 LEU A 20 -6.230 -1.856 -1.101 1.00 0.00 C ATOM 0 H LEU A 20 -3.220 -2.724 -4.322 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.820 -4.802 -2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.019 -2.314 -3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.223 -3.528 -3.153 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.235 -3.733 -0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.730 -1.958 -0.073 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.981 -2.940 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.618 -1.322 -1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.160 -1.592 -0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.133 -0.955 -1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.196 -2.322 -1.295 1.00 0.00 H new ATOM 350 N VAL A 21 -5.289 -5.030 -5.473 1.00 0.00 N ATOM 351 CA VAL A 21 -6.013 -5.958 -6.342 1.00 0.00 C ATOM 352 C VAL A 21 -5.113 -7.107 -6.785 1.00 0.00 C ATOM 353 O VAL A 21 -5.579 -8.223 -7.017 1.00 0.00 O ATOM 354 CB VAL A 21 -6.599 -5.263 -7.602 1.00 0.00 C ATOM 355 CG1 VAL A 21 -8.030 -4.816 -7.346 1.00 0.00 C ATOM 356 CG2 VAL A 21 -5.739 -4.082 -8.031 1.00 0.00 C ATOM 0 H VAL A 21 -5.040 -4.143 -5.911 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.842 -6.342 -5.748 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.600 -5.989 -8.415 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.425 -4.331 -8.239 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.644 -5.683 -7.102 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.048 -4.113 -6.513 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.175 -3.617 -8.915 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.693 -3.353 -7.222 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.733 -4.430 -8.263 1.00 0.00 H new ATOM 366 N ASP A 22 -3.822 -6.822 -6.910 1.00 0.00 N ATOM 367 CA ASP A 22 -2.848 -7.821 -7.334 1.00 0.00 C ATOM 368 C ASP A 22 -2.670 -8.921 -6.287 1.00 0.00 C ATOM 369 O ASP A 22 -2.258 -10.034 -6.614 1.00 0.00 O ATOM 370 CB ASP A 22 -1.501 -7.155 -7.620 1.00 0.00 C ATOM 371 CG ASP A 22 -0.817 -7.736 -8.841 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.968 -8.952 -9.085 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.130 -6.975 -9.555 1.00 0.00 O ATOM 0 H ASP A 22 -3.424 -5.902 -6.723 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.228 -8.284 -8.245 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.651 -6.085 -7.766 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.850 -7.270 -6.753 1.00 0.00 H new ATOM 378 N ALA A 23 -2.970 -8.608 -5.027 1.00 0.00 N ATOM 379 CA ALA A 23 -2.821 -9.589 -3.949 1.00 0.00 C ATOM 380 C ALA A 23 -4.029 -9.597 -3.015 1.00 0.00 C ATOM 381 O ALA A 23 -4.645 -8.562 -2.772 1.00 0.00 O ATOM 382 CB ALA A 23 -1.545 -9.318 -3.155 1.00 0.00 C ATOM 0 H ALA A 23 -3.314 -7.695 -4.728 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.754 -10.574 -4.412 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.449 -10.055 -2.358 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.683 -9.386 -3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.592 -8.319 -2.721 1.00 0.00 H new ATOM 388 N GLY A 24 -4.355 -10.776 -2.486 1.00 0.00 N ATOM 389 CA GLY A 24 -5.478 -10.894 -1.580 1.00 0.00 C ATOM 390 C GLY A 24 -5.266 -10.103 -0.306 1.00 0.00 C ATOM 391 O GLY A 24 -4.839 -10.654 0.715 1.00 0.00 O ATOM 0 H GLY A 24 -3.860 -11.648 -2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.383 -10.545 -2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.635 -11.944 -1.333 1.00 0.00 H new ATOM 395 N THR A 25 -5.556 -8.814 -0.363 1.00 0.00 N ATOM 396 CA THR A 25 -5.385 -7.923 0.777 1.00 0.00 C ATOM 397 C THR A 25 -6.727 -7.309 1.197 1.00 0.00 C ATOM 398 O THR A 25 -7.762 -7.975 1.146 1.00 0.00 O ATOM 399 CB THR A 25 -4.387 -6.841 0.411 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.220 -5.924 1.479 1.00 0.00 O ATOM 401 CG2 THR A 25 -4.796 -6.063 -0.813 1.00 0.00 C ATOM 0 H THR A 25 -5.916 -8.354 -1.199 1.00 0.00 H new ATOM 0 HA THR A 25 -5.007 -8.492 1.627 1.00 0.00 H new ATOM 0 HB THR A 25 -3.452 -7.360 0.201 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.969 -6.411 2.292 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.045 -5.302 -1.028 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.881 -6.740 -1.663 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.758 -5.583 -0.634 1.00 0.00 H new ATOM 409 N ALA A 26 -6.709 -6.043 1.615 1.00 0.00 N ATOM 410 CA ALA A 26 -7.922 -5.351 2.036 1.00 0.00 C ATOM 411 C ALA A 26 -8.078 -4.029 1.284 1.00 0.00 C ATOM 412 O ALA A 26 -7.133 -3.539 0.681 1.00 0.00 O ATOM 413 CB ALA A 26 -7.898 -5.111 3.537 1.00 0.00 C ATOM 0 H ALA A 26 -5.863 -5.476 1.670 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.779 -5.981 1.798 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.809 -4.594 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.835 -6.067 4.057 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.033 -4.500 3.794 1.00 0.00 H new ATOM 419 N GLU A 27 -9.281 -3.468 1.324 1.00 0.00 N ATOM 420 CA GLU A 27 -9.578 -2.211 0.645 1.00 0.00 C ATOM 421 C GLU A 27 -9.210 -1.003 1.508 1.00 0.00 C ATOM 422 O GLU A 27 -8.725 0.014 1.001 1.00 0.00 O ATOM 423 CB GLU A 27 -11.063 -2.150 0.279 1.00 0.00 C ATOM 424 CG GLU A 27 -11.990 -2.217 1.477 1.00 0.00 C ATOM 425 CD GLU A 27 -13.287 -2.940 1.171 1.00 0.00 C ATOM 426 OE1 GLU A 27 -13.953 -2.565 0.180 1.00 0.00 O ATOM 427 OE2 GLU A 27 -13.634 -3.877 1.917 1.00 0.00 O ATOM 0 H GLU A 27 -10.074 -3.868 1.825 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.974 -2.175 -0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.256 -1.227 -0.267 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.296 -2.974 -0.396 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.481 -2.723 2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.213 -1.205 1.816 1.00 0.00 H new ATOM 434 N LYS A 28 -9.455 -1.111 2.801 1.00 0.00 N ATOM 435 CA LYS A 28 -9.167 -0.027 3.742 1.00 0.00 C ATOM 436 C LYS A 28 -7.789 0.572 3.500 1.00 0.00 C ATOM 437 O LYS A 28 -7.560 1.750 3.771 1.00 0.00 O ATOM 438 CB LYS A 28 -9.262 -0.528 5.195 1.00 0.00 C ATOM 439 CG LYS A 28 -10.458 -1.429 5.467 1.00 0.00 C ATOM 440 CD LYS A 28 -11.752 -0.811 4.963 1.00 0.00 C ATOM 441 CE LYS A 28 -12.950 -1.307 5.750 1.00 0.00 C ATOM 442 NZ LYS A 28 -12.748 -1.166 7.223 1.00 0.00 N ATOM 0 H LYS A 28 -9.856 -1.943 3.233 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.914 0.749 3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.349 -1.071 5.441 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.311 0.333 5.862 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.304 -2.394 4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.537 -1.616 6.538 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.691 0.275 5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.884 -1.051 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.837 -0.749 5.450 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.135 -2.354 5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.651 -0.915 7.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.403 -2.066 7.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.049 -0.418 7.408 1.00 0.00 H new ATOM 456 N TYR A 29 -6.868 -0.244 2.996 1.00 0.00 N ATOM 457 CA TYR A 29 -5.507 0.221 2.731 1.00 0.00 C ATOM 458 C TYR A 29 -5.484 1.353 1.705 1.00 0.00 C ATOM 459 O TYR A 29 -4.893 2.402 1.959 1.00 0.00 O ATOM 460 CB TYR A 29 -4.602 -0.936 2.283 1.00 0.00 C ATOM 461 CG TYR A 29 -4.610 -2.095 3.254 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.270 -1.899 4.588 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.961 -3.376 2.848 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.277 -2.946 5.487 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.968 -4.426 3.741 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.628 -4.206 5.058 1.00 0.00 C ATOM 467 OH TYR A 29 -4.639 -5.253 5.954 1.00 0.00 O ATOM 0 H TYR A 29 -7.035 -1.223 2.764 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.116 0.617 3.668 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.926 -1.286 1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.582 -0.570 2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.996 -0.911 4.926 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.232 -3.552 1.818 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.009 -2.778 6.520 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.239 -5.418 3.410 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.910 -6.075 5.494 1.00 0.00 H new ATOM 477 N PHE A 30 -6.126 1.158 0.552 1.00 0.00 N ATOM 478 CA PHE A 30 -6.148 2.206 -0.466 1.00 0.00 C ATOM 479 C PHE A 30 -6.918 3.423 0.031 1.00 0.00 C ATOM 480 O PHE A 30 -6.694 4.541 -0.433 1.00 0.00 O ATOM 481 CB PHE A 30 -6.732 1.706 -1.799 1.00 0.00 C ATOM 482 CG PHE A 30 -8.202 1.371 -1.773 1.00 0.00 C ATOM 483 CD1 PHE A 30 -9.155 2.335 -1.468 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.632 0.088 -2.072 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.501 2.021 -1.457 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.975 -0.230 -2.061 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.911 0.737 -1.752 1.00 0.00 C ATOM 0 H PHE A 30 -6.626 0.304 0.304 1.00 0.00 H new ATOM 0 HA PHE A 30 -5.114 2.495 -0.652 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.563 2.469 -2.559 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -6.179 0.819 -2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.840 3.342 -1.237 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.906 -0.673 -2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -11.231 2.780 -1.218 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -10.294 -1.235 -2.294 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.962 0.489 -1.741 1.00 0.00 H new ATOM 497 N LYS A 31 -7.822 3.203 0.984 1.00 0.00 N ATOM 498 CA LYS A 31 -8.614 4.293 1.543 1.00 0.00 C ATOM 499 C LYS A 31 -7.813 5.049 2.596 1.00 0.00 C ATOM 500 O LYS A 31 -8.034 6.237 2.832 1.00 0.00 O ATOM 501 CB LYS A 31 -9.907 3.752 2.161 1.00 0.00 C ATOM 502 CG LYS A 31 -11.157 4.125 1.380 1.00 0.00 C ATOM 503 CD LYS A 31 -12.117 2.950 1.270 1.00 0.00 C ATOM 504 CE LYS A 31 -12.579 2.478 2.639 1.00 0.00 C ATOM 505 NZ LYS A 31 -13.580 1.380 2.539 1.00 0.00 N ATOM 0 H LYS A 31 -8.022 2.285 1.382 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.869 4.979 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.841 2.666 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.999 4.129 3.179 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.657 4.960 1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.877 4.462 0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.982 3.240 0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.629 2.128 0.746 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.719 2.134 3.214 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.013 3.316 3.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.668 0.906 3.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -14.502 1.775 2.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.270 0.692 1.823 1.00 0.00 H new ATOM 519 N LEU A 32 -6.885 4.343 3.231 1.00 0.00 N ATOM 520 CA LEU A 32 -6.045 4.927 4.265 1.00 0.00 C ATOM 521 C LEU A 32 -4.870 5.684 3.654 1.00 0.00 C ATOM 522 O LEU A 32 -4.520 6.775 4.104 1.00 0.00 O ATOM 523 CB LEU A 32 -5.538 3.825 5.195 1.00 0.00 C ATOM 524 CG LEU A 32 -5.959 3.968 6.658 1.00 0.00 C ATOM 525 CD1 LEU A 32 -5.543 2.743 7.456 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.360 5.230 7.264 1.00 0.00 C ATOM 0 H LEU A 32 -6.696 3.358 3.045 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.641 5.639 4.837 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.894 2.864 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.449 3.802 5.147 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.045 4.049 6.697 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.851 2.863 8.495 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.019 1.857 7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.460 2.629 7.410 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.670 5.316 8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.272 5.178 7.212 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.708 6.101 6.709 1.00 0.00 H new ATOM 538 N ILE A 33 -4.260 5.094 2.632 1.00 0.00 N ATOM 539 CA ILE A 33 -3.118 5.711 1.965 1.00 0.00 C ATOM 540 C ILE A 33 -3.534 6.953 1.178 1.00 0.00 C ATOM 541 O ILE A 33 -2.866 7.985 1.239 1.00 0.00 O ATOM 542 CB ILE A 33 -2.408 4.719 1.022 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.422 3.960 0.162 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.559 3.747 1.827 1.00 0.00 C ATOM 545 CD1 ILE A 33 -3.181 4.101 -1.324 1.00 0.00 C ATOM 0 H ILE A 33 -4.536 4.191 2.247 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.422 6.008 2.749 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.758 5.285 0.355 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.392 2.903 0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.424 4.319 0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.062 3.051 1.151 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.810 4.301 2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.196 3.192 2.515 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.937 3.537 -1.870 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.240 5.153 -1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.192 3.715 -1.570 1.00 0.00 H new ATOM 557 N ALA A 34 -4.640 6.853 0.448 1.00 0.00 N ATOM 558 CA ALA A 34 -5.138 7.974 -0.337 1.00 0.00 C ATOM 559 C ALA A 34 -5.462 9.158 0.564 1.00 0.00 C ATOM 560 O ALA A 34 -5.355 10.314 0.154 1.00 0.00 O ATOM 561 CB ALA A 34 -6.365 7.555 -1.133 1.00 0.00 C ATOM 0 H ALA A 34 -5.207 6.008 0.384 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.360 8.282 -1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.728 8.402 -1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.101 6.739 -1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.147 7.224 -0.449 1.00 0.00 H new ATOM 567 N ASN A 35 -5.852 8.859 1.800 1.00 0.00 N ATOM 568 CA ASN A 35 -6.185 9.894 2.769 1.00 0.00 C ATOM 569 C ASN A 35 -4.922 10.601 3.256 1.00 0.00 C ATOM 570 O ASN A 35 -4.967 11.762 3.663 1.00 0.00 O ATOM 571 CB ASN A 35 -6.946 9.283 3.952 1.00 0.00 C ATOM 572 CG ASN A 35 -7.217 10.290 5.054 1.00 0.00 C ATOM 573 OD1 ASN A 35 -6.506 10.335 6.059 1.00 0.00 O ATOM 574 ND2 ASN A 35 -8.250 11.103 4.872 1.00 0.00 N ATOM 0 H ASN A 35 -5.945 7.906 2.153 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.824 10.632 2.284 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.892 8.874 3.598 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.371 8.451 4.358 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.482 11.800 5.580 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -8.812 11.031 4.024 1.00 0.00 H new ATOM 581 N ALA A 36 -3.794 9.897 3.203 1.00 0.00 N ATOM 582 CA ALA A 36 -2.519 10.461 3.631 1.00 0.00 C ATOM 583 C ALA A 36 -2.185 11.716 2.832 1.00 0.00 C ATOM 584 O ALA A 36 -2.684 11.908 1.723 1.00 0.00 O ATOM 585 CB ALA A 36 -1.408 9.431 3.482 1.00 0.00 C ATOM 0 H ALA A 36 -3.738 8.935 2.868 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.605 10.737 4.682 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.462 9.866 3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.635 8.560 4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.330 9.129 2.438 1.00 0.00 H new ATOM 591 N LYS A 37 -1.337 12.559 3.393 1.00 0.00 N ATOM 592 CA LYS A 37 -0.938 13.795 2.729 1.00 0.00 C ATOM 593 C LYS A 37 0.450 13.658 2.113 1.00 0.00 C ATOM 594 O LYS A 37 0.794 14.366 1.167 1.00 0.00 O ATOM 595 CB LYS A 37 -0.963 14.969 3.711 1.00 0.00 C ATOM 596 CG LYS A 37 -0.281 14.673 5.036 1.00 0.00 C ATOM 597 CD LYS A 37 -0.359 15.866 5.980 1.00 0.00 C ATOM 598 CE LYS A 37 0.975 16.130 6.656 1.00 0.00 C ATOM 599 NZ LYS A 37 0.945 17.381 7.475 1.00 0.00 N ATOM 0 H LYS A 37 -0.909 12.414 4.307 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.653 13.991 1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.479 15.829 3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.999 15.250 3.901 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.750 13.807 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.763 14.414 4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.668 16.751 5.424 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.122 15.683 6.737 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.233 15.284 7.294 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.756 16.209 5.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.873 17.527 7.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.724 18.192 6.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.217 17.296 8.213 1.00 0.00 H new ATOM 613 N THR A 38 1.243 12.736 2.648 1.00 0.00 N ATOM 614 CA THR A 38 2.589 12.503 2.141 1.00 0.00 C ATOM 615 C THR A 38 2.662 11.183 1.381 1.00 0.00 C ATOM 616 O THR A 38 2.100 10.176 1.810 1.00 0.00 O ATOM 617 CB THR A 38 3.600 12.495 3.281 1.00 0.00 C ATOM 618 OG1 THR A 38 3.301 11.475 4.217 1.00 0.00 O ATOM 619 CG2 THR A 38 3.652 13.805 4.040 1.00 0.00 C ATOM 0 H THR A 38 0.977 12.139 3.431 1.00 0.00 H new ATOM 0 HA THR A 38 2.832 13.316 1.457 1.00 0.00 H new ATOM 0 HB THR A 38 4.566 12.323 2.806 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.964 11.488 4.938 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.391 13.734 4.838 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.930 14.609 3.359 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.673 14.016 4.470 1.00 0.00 H new ATOM 627 N VAL A 39 3.355 11.201 0.250 1.00 0.00 N ATOM 628 CA VAL A 39 3.502 10.011 -0.577 1.00 0.00 C ATOM 629 C VAL A 39 4.205 8.889 0.184 1.00 0.00 C ATOM 630 O VAL A 39 3.871 7.714 0.024 1.00 0.00 O ATOM 631 CB VAL A 39 4.291 10.318 -1.864 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.547 11.337 -2.714 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.690 10.813 -1.530 1.00 0.00 C ATOM 0 H VAL A 39 3.825 12.029 -0.116 1.00 0.00 H new ATOM 0 HA VAL A 39 2.496 9.686 -0.843 1.00 0.00 H new ATOM 0 HB VAL A 39 4.385 9.397 -2.439 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.118 11.542 -3.619 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.569 10.940 -2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.420 12.260 -2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.231 11.024 -2.452 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.621 11.722 -0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.222 10.047 -0.965 1.00 0.00 H new ATOM 643 N GLU A 40 5.182 9.256 1.008 1.00 0.00 N ATOM 644 CA GLU A 40 5.933 8.279 1.792 1.00 0.00 C ATOM 645 C GLU A 40 5.000 7.392 2.612 1.00 0.00 C ATOM 646 O GLU A 40 5.327 6.245 2.916 1.00 0.00 O ATOM 647 CB GLU A 40 6.921 8.989 2.718 1.00 0.00 C ATOM 648 CG GLU A 40 7.907 9.885 1.986 1.00 0.00 C ATOM 649 CD GLU A 40 9.065 9.110 1.388 1.00 0.00 C ATOM 650 OE1 GLU A 40 8.808 8.128 0.660 1.00 0.00 O ATOM 651 OE2 GLU A 40 10.228 9.486 1.645 1.00 0.00 O ATOM 0 H GLU A 40 5.473 10.223 1.151 1.00 0.00 H new ATOM 0 HA GLU A 40 6.483 7.645 1.096 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.364 9.588 3.438 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.475 8.241 3.286 1.00 0.00 H new ATOM 0 HG2 GLU A 40 7.386 10.422 1.193 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.294 10.634 2.677 1.00 0.00 H new ATOM 658 N GLY A 41 3.834 7.929 2.961 1.00 0.00 N ATOM 659 CA GLY A 41 2.871 7.170 3.736 1.00 0.00 C ATOM 660 C GLY A 41 2.176 6.123 2.900 1.00 0.00 C ATOM 661 O GLY A 41 1.921 5.008 3.358 1.00 0.00 O ATOM 0 H GLY A 41 3.540 8.876 2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.377 6.689 4.573 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.130 7.848 4.159 1.00 0.00 H new ATOM 665 N VAL A 42 1.867 6.493 1.668 1.00 0.00 N ATOM 666 CA VAL A 42 1.191 5.600 0.746 1.00 0.00 C ATOM 667 C VAL A 42 2.144 4.555 0.178 1.00 0.00 C ATOM 668 O VAL A 42 1.817 3.369 0.123 1.00 0.00 O ATOM 669 CB VAL A 42 0.564 6.387 -0.416 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.058 5.440 -1.426 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.464 7.380 0.103 1.00 0.00 C ATOM 0 H VAL A 42 2.076 7.414 1.283 1.00 0.00 H new ATOM 0 HA VAL A 42 0.408 5.094 1.311 1.00 0.00 H new ATOM 0 HB VAL A 42 1.352 6.948 -0.918 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.497 6.015 -2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.710 4.776 -1.823 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.834 4.849 -0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.896 7.927 -0.735 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.252 6.845 0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.019 8.081 0.784 1.00 0.00 H new ATOM 681 N TRP A 43 3.317 5.000 -0.257 1.00 0.00 N ATOM 682 CA TRP A 43 4.300 4.092 -0.835 1.00 0.00 C ATOM 683 C TRP A 43 4.783 3.077 0.199 1.00 0.00 C ATOM 684 O TRP A 43 5.223 1.981 -0.150 1.00 0.00 O ATOM 685 CB TRP A 43 5.480 4.884 -1.415 1.00 0.00 C ATOM 686 CG TRP A 43 5.155 5.527 -2.735 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.585 6.754 -2.937 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.364 4.967 -4.039 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.447 6.997 -4.281 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.915 5.918 -4.978 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.893 3.761 -4.506 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.979 5.697 -6.351 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.952 3.543 -5.871 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.498 4.508 -6.778 1.00 0.00 C ATOM 0 H TRP A 43 3.609 5.977 -0.221 1.00 0.00 H new ATOM 0 HA TRP A 43 3.822 3.540 -1.644 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.779 5.654 -0.704 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.333 4.217 -1.541 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.287 7.433 -2.152 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.058 7.845 -4.693 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.249 3.012 -3.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.631 6.439 -7.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.355 2.613 -6.243 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.559 4.308 -7.838 1.00 0.00 H new ATOM 705 N THR A 44 4.680 3.438 1.475 1.00 0.00 N ATOM 706 CA THR A 44 5.089 2.541 2.549 1.00 0.00 C ATOM 707 C THR A 44 4.023 1.474 2.770 1.00 0.00 C ATOM 708 O THR A 44 4.309 0.274 2.759 1.00 0.00 O ATOM 709 CB THR A 44 5.323 3.324 3.842 1.00 0.00 C ATOM 710 OG1 THR A 44 4.302 4.288 4.037 1.00 0.00 O ATOM 711 CG2 THR A 44 6.651 4.048 3.871 1.00 0.00 C ATOM 0 H THR A 44 4.319 4.339 1.788 1.00 0.00 H new ATOM 0 HA THR A 44 6.023 2.058 2.262 1.00 0.00 H new ATOM 0 HB THR A 44 5.318 2.578 4.637 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.670 5.186 3.904 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.753 4.583 4.815 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.461 3.326 3.774 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.697 4.758 3.045 1.00 0.00 H new ATOM 719 N LEU A 45 2.784 1.922 2.957 1.00 0.00 N ATOM 720 CA LEU A 45 1.668 1.013 3.170 1.00 0.00 C ATOM 721 C LEU A 45 1.508 0.074 1.979 1.00 0.00 C ATOM 722 O LEU A 45 1.332 -1.132 2.149 1.00 0.00 O ATOM 723 CB LEU A 45 0.373 1.799 3.394 1.00 0.00 C ATOM 724 CG LEU A 45 -0.534 1.248 4.497 1.00 0.00 C ATOM 725 CD1 LEU A 45 -0.133 1.809 5.852 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.993 1.557 4.194 1.00 0.00 C ATOM 0 H LEU A 45 2.531 2.910 2.965 1.00 0.00 H new ATOM 0 HA LEU A 45 1.877 0.418 4.059 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.629 2.831 3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.188 1.820 2.460 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.415 0.165 4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.790 1.405 6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.898 1.529 6.071 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.219 2.896 5.836 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.622 1.157 4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.131 2.636 4.130 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.273 1.099 3.245 1.00 0.00 H new ATOM 737 N LYS A 46 1.582 0.632 0.771 1.00 0.00 N ATOM 738 CA LYS A 46 1.454 -0.167 -0.443 1.00 0.00 C ATOM 739 C LYS A 46 2.527 -1.246 -0.475 1.00 0.00 C ATOM 740 O LYS A 46 2.282 -2.367 -0.922 1.00 0.00 O ATOM 741 CB LYS A 46 1.538 0.719 -1.694 1.00 0.00 C ATOM 742 CG LYS A 46 2.949 1.143 -2.064 1.00 0.00 C ATOM 743 CD LYS A 46 3.571 0.194 -3.077 1.00 0.00 C ATOM 744 CE LYS A 46 5.067 0.424 -3.210 1.00 0.00 C ATOM 745 NZ LYS A 46 5.786 -0.814 -3.619 1.00 0.00 N ATOM 0 H LYS A 46 1.729 1.628 0.609 1.00 0.00 H new ATOM 0 HA LYS A 46 0.475 -0.647 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.100 0.182 -2.535 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.933 1.611 -1.535 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.930 2.153 -2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.567 1.175 -1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.386 -0.836 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.093 0.331 -4.047 1.00 0.00 H new ATOM 0 HE2 LYS A 46 5.250 1.209 -3.944 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.466 0.778 -2.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.804 -0.614 -3.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.633 -1.556 -2.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.424 -1.138 -4.539 1.00 0.00 H new ATOM 759 N ASP A 47 3.714 -0.908 0.023 1.00 0.00 N ATOM 760 CA ASP A 47 4.812 -1.861 0.072 1.00 0.00 C ATOM 761 C ASP A 47 4.413 -3.064 0.918 1.00 0.00 C ATOM 762 O ASP A 47 4.838 -4.192 0.663 1.00 0.00 O ATOM 763 CB ASP A 47 6.067 -1.204 0.651 1.00 0.00 C ATOM 764 CG ASP A 47 7.287 -2.100 0.552 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.751 -2.347 -0.581 1.00 0.00 O ATOM 766 OD2 ASP A 47 7.777 -2.554 1.607 1.00 0.00 O ATOM 0 H ASP A 47 3.936 0.015 0.396 1.00 0.00 H new ATOM 0 HA ASP A 47 5.034 -2.193 -0.942 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.261 -0.270 0.123 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.891 -0.949 1.696 1.00 0.00 H new ATOM 771 N GLU A 48 3.571 -2.812 1.919 1.00 0.00 N ATOM 772 CA GLU A 48 3.089 -3.870 2.798 1.00 0.00 C ATOM 773 C GLU A 48 2.005 -4.693 2.104 1.00 0.00 C ATOM 774 O GLU A 48 1.773 -5.850 2.451 1.00 0.00 O ATOM 775 CB GLU A 48 2.542 -3.275 4.098 1.00 0.00 C ATOM 776 CG GLU A 48 2.146 -4.321 5.127 1.00 0.00 C ATOM 777 CD GLU A 48 3.342 -5.046 5.712 1.00 0.00 C ATOM 778 OE1 GLU A 48 3.818 -6.013 5.080 1.00 0.00 O ATOM 779 OE2 GLU A 48 3.805 -4.644 6.798 1.00 0.00 O ATOM 0 H GLU A 48 3.210 -1.884 2.139 1.00 0.00 H new ATOM 0 HA GLU A 48 3.927 -4.526 3.035 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.295 -2.618 4.532 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.674 -2.657 3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.588 -3.841 5.931 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.477 -5.046 4.663 1.00 0.00 H new ATOM 786 N ILE A 49 1.346 -4.085 1.120 1.00 0.00 N ATOM 787 CA ILE A 49 0.290 -4.757 0.371 1.00 0.00 C ATOM 788 C ILE A 49 0.866 -5.816 -0.562 1.00 0.00 C ATOM 789 O ILE A 49 0.264 -6.869 -0.771 1.00 0.00 O ATOM 790 CB ILE A 49 -0.524 -3.753 -0.463 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.953 -2.571 0.407 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.732 -4.443 -1.075 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.772 -2.971 1.614 1.00 0.00 C ATOM 0 H ILE A 49 1.526 -3.126 0.823 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.363 -5.234 1.102 1.00 0.00 H new ATOM 0 HB ILE A 49 0.100 -3.372 -1.272 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.064 -2.037 0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.533 -1.876 -0.200 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.302 -3.724 -1.664 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.399 -5.257 -1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.363 -4.844 -0.282 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.040 -2.081 2.183 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.679 -3.479 1.286 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.188 -3.642 2.244 1.00 0.00 H new