USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= -0.268 (180deg=-0.971) 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+ -114:sc= 0 (180deg=-0.0695) USER MOD Single : A 35 ASN : amide:sc= -0.27 X(o=-0.27,f=-0.7) USER MOD Single : A 37 LYS NZ :NH3+ 160:sc=-0.00142 (180deg=-0.226) USER MOD Single : A 38 THR OG1 : rot 52:sc= 0.593 USER MOD Single : A 44 THR OG1 : rot 85:sc= 1.03 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 69:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.385 4.756 1.016 1.00 0.00 N ATOM 146 CA LEU A 9 4.010 3.569 0.465 1.00 0.00 C ATOM 147 C LEU A 9 4.784 2.799 1.533 1.00 0.00 C ATOM 148 O LEU A 9 4.669 1.578 1.638 1.00 0.00 O ATOM 149 CB LEU A 9 4.935 3.996 -0.665 1.00 0.00 C ATOM 150 CG LEU A 9 5.815 2.900 -1.253 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.114 3.211 -2.710 1.00 0.00 C ATOM 152 CD2 LEU A 9 7.102 2.760 -0.454 1.00 0.00 C ATOM 0 HA LEU A 9 3.239 2.898 0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.328 4.417 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.579 4.796 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 9 5.284 1.950 -1.199 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.744 2.425 -3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.180 3.264 -3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.633 4.167 -2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.717 1.972 -0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.649 3.702 -0.478 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.863 2.505 0.578 1.00 0.00 H new ATOM 164 N LYS A 10 5.572 3.523 2.321 1.00 0.00 N ATOM 165 CA LYS A 10 6.367 2.913 3.381 1.00 0.00 C ATOM 166 C LYS A 10 5.492 2.058 4.290 1.00 0.00 C ATOM 167 O LYS A 10 5.906 0.993 4.749 1.00 0.00 O ATOM 168 CB LYS A 10 7.072 3.993 4.205 1.00 0.00 C ATOM 169 CG LYS A 10 8.375 4.475 3.590 1.00 0.00 C ATOM 170 CD LYS A 10 9.066 5.496 4.479 1.00 0.00 C ATOM 171 CE LYS A 10 9.892 4.824 5.565 1.00 0.00 C ATOM 172 NZ LYS A 10 9.722 5.491 6.885 1.00 0.00 N ATOM 0 H LYS A 10 5.677 4.535 2.245 1.00 0.00 H new ATOM 0 HA LYS A 10 7.117 2.272 2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.400 4.843 4.325 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.273 3.603 5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.038 3.625 3.427 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.176 4.916 2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.710 6.131 3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.320 6.145 4.938 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.600 3.777 5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.945 4.841 5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.301 5.003 7.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.024 6.484 6.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.722 5.453 7.167 1.00 0.00 H new ATOM 186 N GLN A 11 4.280 2.533 4.544 1.00 0.00 N ATOM 187 CA GLN A 11 3.342 1.816 5.397 1.00 0.00 C ATOM 188 C GLN A 11 2.526 0.816 4.586 1.00 0.00 C ATOM 189 O GLN A 11 2.105 -0.218 5.101 1.00 0.00 O ATOM 190 CB GLN A 11 2.415 2.804 6.109 1.00 0.00 C ATOM 191 CG GLN A 11 2.381 2.621 7.618 1.00 0.00 C ATOM 192 CD GLN A 11 1.906 3.864 8.346 1.00 0.00 C ATOM 193 OE1 GLN A 11 1.280 4.742 7.754 1.00 0.00 O ATOM 194 NE2 GLN A 11 2.204 3.943 9.636 1.00 0.00 N ATOM 0 H GLN A 11 3.923 3.413 4.171 1.00 0.00 H new ATOM 0 HA GLN A 11 3.912 1.264 6.145 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.736 3.820 5.881 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.405 2.692 5.714 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.724 1.787 7.864 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.378 2.357 7.971 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.725 3.191 10.086 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.912 4.756 10.178 1.00 0.00 H new ATOM 203 N ALA A 12 2.317 1.127 3.315 1.00 0.00 N ATOM 204 CA ALA A 12 1.562 0.247 2.437 1.00 0.00 C ATOM 205 C ALA A 12 2.286 -1.080 2.275 1.00 0.00 C ATOM 206 O ALA A 12 1.659 -2.137 2.201 1.00 0.00 O ATOM 207 CB ALA A 12 1.336 0.906 1.083 1.00 0.00 C ATOM 0 H ALA A 12 2.658 1.979 2.870 1.00 0.00 H new ATOM 0 HA ALA A 12 0.588 0.057 2.888 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.770 0.232 0.440 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.778 1.833 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.298 1.126 0.620 1.00 0.00 H new ATOM 213 N LYS A 13 3.614 -1.021 2.229 1.00 0.00 N ATOM 214 CA LYS A 13 4.421 -2.225 2.086 1.00 0.00 C ATOM 215 C LYS A 13 4.680 -2.872 3.445 1.00 0.00 C ATOM 216 O LYS A 13 4.699 -4.097 3.563 1.00 0.00 O ATOM 217 CB LYS A 13 5.734 -1.922 1.339 1.00 0.00 C ATOM 218 CG LYS A 13 6.932 -1.570 2.213 1.00 0.00 C ATOM 219 CD LYS A 13 7.221 -0.082 2.153 1.00 0.00 C ATOM 220 CE LYS A 13 8.547 0.257 2.814 1.00 0.00 C ATOM 221 NZ LYS A 13 9.638 -0.652 2.369 1.00 0.00 N ATOM 0 H LYS A 13 4.151 -0.156 2.289 1.00 0.00 H new ATOM 0 HA LYS A 13 3.862 -2.942 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.993 -2.790 0.733 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.555 -1.096 0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.736 -1.866 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.807 -2.129 1.882 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.238 0.244 1.113 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.418 0.466 2.646 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.816 1.287 2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.440 0.192 3.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.559 -0.221 2.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.555 -1.562 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.563 -0.808 1.344 1.00 0.00 H new ATOM 235 N GLU A 14 4.863 -2.046 4.478 1.00 0.00 N ATOM 236 CA GLU A 14 5.099 -2.565 5.821 1.00 0.00 C ATOM 237 C GLU A 14 3.912 -3.420 6.255 1.00 0.00 C ATOM 238 O GLU A 14 4.075 -4.568 6.682 1.00 0.00 O ATOM 239 CB GLU A 14 5.352 -1.412 6.811 1.00 0.00 C ATOM 240 CG GLU A 14 4.112 -0.922 7.549 1.00 0.00 C ATOM 241 CD GLU A 14 4.432 0.149 8.573 1.00 0.00 C ATOM 242 OE1 GLU A 14 5.506 0.776 8.460 1.00 0.00 O ATOM 243 OE2 GLU A 14 3.609 0.359 9.490 1.00 0.00 O ATOM 0 H GLU A 14 4.852 -1.028 4.409 1.00 0.00 H new ATOM 0 HA GLU A 14 5.991 -3.191 5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.090 -1.737 7.545 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.789 -0.574 6.268 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.396 -0.528 6.828 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.633 -1.765 8.047 1.00 0.00 H new ATOM 250 N GLU A 15 2.714 -2.864 6.105 1.00 0.00 N ATOM 251 CA GLU A 15 1.500 -3.586 6.443 1.00 0.00 C ATOM 252 C GLU A 15 1.356 -4.773 5.511 1.00 0.00 C ATOM 253 O GLU A 15 0.903 -5.848 5.908 1.00 0.00 O ATOM 254 CB GLU A 15 0.278 -2.678 6.307 1.00 0.00 C ATOM 255 CG GLU A 15 -1.025 -3.362 6.687 1.00 0.00 C ATOM 256 CD GLU A 15 -1.545 -2.915 8.038 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.151 -1.826 8.112 1.00 0.00 O ATOM 258 OE2 GLU A 15 -1.349 -3.656 9.026 1.00 0.00 O ATOM 0 H GLU A 15 2.562 -1.919 5.753 1.00 0.00 H new ATOM 0 HA GLU A 15 1.565 -3.926 7.477 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.416 -1.799 6.936 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.209 -2.326 5.278 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.776 -3.153 5.925 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.874 -4.441 6.699 1.00 0.00 H new ATOM 265 N ALA A 16 1.759 -4.565 4.263 1.00 0.00 N ATOM 266 CA ALA A 16 1.695 -5.606 3.260 1.00 0.00 C ATOM 267 C ALA A 16 2.622 -6.753 3.630 1.00 0.00 C ATOM 268 O ALA A 16 2.315 -7.918 3.379 1.00 0.00 O ATOM 269 CB ALA A 16 2.050 -5.049 1.893 1.00 0.00 C ATOM 0 H ALA A 16 2.134 -3.678 3.926 1.00 0.00 H new ATOM 0 HA ALA A 16 0.675 -5.987 3.219 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.997 -5.845 1.151 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.347 -4.259 1.628 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.061 -4.642 1.917 1.00 0.00 H new ATOM 275 N ILE A 17 3.751 -6.418 4.253 1.00 0.00 N ATOM 276 CA ILE A 17 4.705 -7.428 4.680 1.00 0.00 C ATOM 277 C ILE A 17 4.023 -8.376 5.656 1.00 0.00 C ATOM 278 O ILE A 17 4.130 -9.595 5.540 1.00 0.00 O ATOM 279 CB ILE A 17 5.961 -6.790 5.330 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.080 -6.653 4.295 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.448 -7.603 6.523 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.677 -5.878 3.059 1.00 0.00 C ATOM 0 H ILE A 17 4.022 -5.459 4.470 1.00 0.00 H new ATOM 0 HA ILE A 17 5.042 -7.981 3.803 1.00 0.00 H new ATOM 0 HB ILE A 17 5.682 -5.800 5.691 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.934 -6.160 4.760 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.410 -7.648 3.997 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.329 -7.126 6.953 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.660 -7.654 7.274 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.704 -8.611 6.196 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.522 -5.823 2.372 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.844 -6.382 2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.375 -4.870 3.344 1.00 0.00 H new ATOM 294 N LYS A 18 3.295 -7.796 6.605 1.00 0.00 N ATOM 295 CA LYS A 18 2.563 -8.579 7.589 1.00 0.00 C ATOM 296 C LYS A 18 1.459 -9.379 6.902 1.00 0.00 C ATOM 297 O LYS A 18 1.125 -10.488 7.318 1.00 0.00 O ATOM 298 CB LYS A 18 1.966 -7.665 8.660 1.00 0.00 C ATOM 299 CG LYS A 18 3.013 -6.970 9.517 1.00 0.00 C ATOM 300 CD LYS A 18 2.540 -6.808 10.953 1.00 0.00 C ATOM 301 CE LYS A 18 3.672 -7.042 11.940 1.00 0.00 C ATOM 302 NZ LYS A 18 3.383 -6.439 13.271 1.00 0.00 N ATOM 0 H LYS A 18 3.198 -6.786 6.712 1.00 0.00 H new ATOM 0 HA LYS A 18 3.254 -9.271 8.071 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.344 -6.911 8.177 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.312 -8.253 9.304 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.939 -7.545 9.500 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.239 -5.991 9.095 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.134 -5.806 11.093 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.731 -7.510 11.152 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.837 -8.113 12.055 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.594 -6.618 11.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.179 -6.621 13.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.250 -5.413 13.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.517 -6.862 13.663 1.00 0.00 H new ATOM 316 N GLU A 19 0.900 -8.799 5.842 1.00 0.00 N ATOM 317 CA GLU A 19 -0.168 -9.437 5.079 1.00 0.00 C ATOM 318 C GLU A 19 0.263 -10.802 4.558 1.00 0.00 C ATOM 319 O GLU A 19 -0.425 -11.802 4.769 1.00 0.00 O ATOM 320 CB GLU A 19 -0.575 -8.538 3.905 1.00 0.00 C ATOM 321 CG GLU A 19 -1.987 -7.983 4.011 1.00 0.00 C ATOM 322 CD GLU A 19 -2.178 -7.104 5.232 1.00 0.00 C ATOM 323 OE1 GLU A 19 -1.504 -6.057 5.323 1.00 0.00 O ATOM 324 OE2 GLU A 19 -3.002 -7.466 6.099 1.00 0.00 O ATOM 0 H GLU A 19 1.172 -7.881 5.491 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.020 -9.582 5.744 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.127 -7.707 3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.487 -9.106 2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.215 -7.407 3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.696 -8.810 4.048 1.00 0.00 H new ATOM 331 N LEU A 20 1.401 -10.845 3.874 1.00 0.00 N ATOM 332 CA LEU A 20 1.904 -12.100 3.328 1.00 0.00 C ATOM 333 C LEU A 20 2.549 -12.944 4.422 1.00 0.00 C ATOM 334 O LEU A 20 2.489 -14.172 4.387 1.00 0.00 O ATOM 335 CB LEU A 20 2.910 -11.843 2.202 1.00 0.00 C ATOM 336 CG LEU A 20 2.811 -12.799 1.002 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.387 -12.045 -0.243 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.135 -13.513 0.769 1.00 0.00 C ATOM 0 H LEU A 20 1.988 -10.033 3.685 1.00 0.00 H new ATOM 0 HA LEU A 20 1.056 -12.648 2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.777 -10.822 1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.917 -11.907 2.615 1.00 0.00 H new ATOM 0 HG LEU A 20 2.054 -13.551 1.226 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.322 -12.737 -1.083 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.413 -11.585 -0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.121 -11.271 -0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.041 -14.184 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.915 -12.778 0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.399 -14.089 1.656 1.00 0.00 H new ATOM 350 N VAL A 21 3.159 -12.279 5.401 1.00 0.00 N ATOM 351 CA VAL A 21 3.801 -12.978 6.507 1.00 0.00 C ATOM 352 C VAL A 21 2.769 -13.767 7.300 1.00 0.00 C ATOM 353 O VAL A 21 3.071 -14.825 7.853 1.00 0.00 O ATOM 354 CB VAL A 21 4.547 -12.003 7.445 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.994 -12.704 8.722 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.739 -11.387 6.731 1.00 0.00 C ATOM 0 H VAL A 21 3.221 -11.262 5.449 1.00 0.00 H new ATOM 0 HA VAL A 21 4.535 -13.662 6.081 1.00 0.00 H new ATOM 0 HB VAL A 21 3.856 -11.207 7.722 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.516 -11.994 9.363 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.122 -13.094 9.247 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.664 -13.526 8.470 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.253 -10.703 7.406 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.425 -12.175 6.421 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.395 -10.840 5.853 1.00 0.00 H new ATOM 366 N ASP A 22 1.547 -13.252 7.343 1.00 0.00 N ATOM 367 CA ASP A 22 0.473 -13.920 8.057 1.00 0.00 C ATOM 368 C ASP A 22 -0.273 -14.864 7.122 1.00 0.00 C ATOM 369 O ASP A 22 -0.688 -15.952 7.523 1.00 0.00 O ATOM 370 CB ASP A 22 -0.492 -12.898 8.666 1.00 0.00 C ATOM 371 CG ASP A 22 -0.698 -13.113 10.152 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.235 -12.818 10.928 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.792 -13.573 10.538 1.00 0.00 O ATOM 0 H ASP A 22 1.278 -12.377 6.893 1.00 0.00 H new ATOM 0 HA ASP A 22 0.909 -14.502 8.869 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.106 -11.893 8.497 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.453 -12.961 8.156 1.00 0.00 H new ATOM 378 N ALA A 23 -0.429 -14.445 5.869 1.00 0.00 N ATOM 379 CA ALA A 23 -1.113 -15.262 4.874 1.00 0.00 C ATOM 380 C ALA A 23 -0.208 -16.387 4.370 1.00 0.00 C ATOM 381 O ALA A 23 -0.677 -17.341 3.752 1.00 0.00 O ATOM 382 CB ALA A 23 -1.581 -14.398 3.714 1.00 0.00 C ATOM 0 H ALA A 23 -0.092 -13.548 5.521 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.983 -15.716 5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.090 -15.021 2.979 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.268 -13.636 4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.721 -13.917 3.249 1.00 0.00 H new ATOM 388 N GLY A 24 1.091 -16.270 4.651 1.00 0.00 N ATOM 389 CA GLY A 24 2.045 -17.283 4.234 1.00 0.00 C ATOM 390 C GLY A 24 1.922 -17.656 2.763 1.00 0.00 C ATOM 391 O GLY A 24 1.045 -18.434 2.391 1.00 0.00 O ATOM 0 H GLY A 24 1.499 -15.487 5.162 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.055 -16.922 4.427 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.904 -18.177 4.842 1.00 0.00 H new ATOM 395 N ILE A 25 2.810 -17.117 1.924 1.00 0.00 N ATOM 396 CA ILE A 25 2.789 -17.421 0.492 1.00 0.00 C ATOM 397 C ILE A 25 4.051 -16.912 -0.205 1.00 0.00 C ATOM 398 O ILE A 25 5.015 -16.513 0.447 1.00 0.00 O ATOM 399 CB ILE A 25 1.535 -16.854 -0.235 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.657 -16.006 0.694 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.717 -17.993 -0.825 1.00 0.00 C ATOM 402 CD1 ILE A 25 -0.416 -15.231 -0.038 1.00 0.00 C ATOM 0 H ILE A 25 3.547 -16.472 2.209 1.00 0.00 H new ATOM 0 HA ILE A 25 2.748 -18.508 0.426 1.00 0.00 H new ATOM 0 HB ILE A 25 1.890 -16.201 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.186 -16.657 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.289 -15.308 1.242 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.159 -17.588 -1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.326 -18.546 -1.540 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.397 -18.662 -0.027 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.000 -14.653 0.678 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.049 -14.556 -0.756 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.071 -15.925 -0.564 1.00 0.00 H new ATOM 414 N ALA A 26 4.036 -16.944 -1.539 1.00 0.00 N ATOM 415 CA ALA A 26 5.175 -16.502 -2.344 1.00 0.00 C ATOM 416 C ALA A 26 5.781 -15.206 -1.819 1.00 0.00 C ATOM 417 O ALA A 26 5.322 -14.115 -2.156 1.00 0.00 O ATOM 418 CB ALA A 26 4.760 -16.327 -3.800 1.00 0.00 C ATOM 0 H ALA A 26 3.242 -17.274 -2.087 1.00 0.00 H new ATOM 0 HA ALA A 26 5.938 -17.277 -2.273 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.618 -15.998 -4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.396 -17.277 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.968 -15.581 -3.865 1.00 0.00 H new ATOM 424 N GLU A 27 6.822 -15.334 -1.004 1.00 0.00 N ATOM 425 CA GLU A 27 7.501 -14.167 -0.451 1.00 0.00 C ATOM 426 C GLU A 27 7.901 -13.202 -1.566 1.00 0.00 C ATOM 427 O GLU A 27 8.028 -11.996 -1.353 1.00 0.00 O ATOM 428 CB GLU A 27 8.735 -14.593 0.345 1.00 0.00 C ATOM 429 CG GLU A 27 9.765 -15.342 -0.484 1.00 0.00 C ATOM 430 CD GLU A 27 11.183 -14.879 -0.213 1.00 0.00 C ATOM 431 OE1 GLU A 27 11.462 -14.457 0.930 1.00 0.00 O ATOM 432 OE2 GLU A 27 12.015 -14.935 -1.143 1.00 0.00 O ATOM 0 H GLU A 27 7.213 -16.230 -0.712 1.00 0.00 H new ATOM 0 HA GLU A 27 6.811 -13.656 0.221 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.202 -13.708 0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.421 -15.225 1.176 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.689 -16.409 -0.273 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.540 -15.209 -1.542 1.00 0.00 H new ATOM 439 N LYS A 28 8.082 -13.750 -2.766 1.00 0.00 N ATOM 440 CA LYS A 28 8.447 -12.954 -3.937 1.00 0.00 C ATOM 441 C LYS A 28 7.570 -11.704 -4.019 1.00 0.00 C ATOM 442 O LYS A 28 8.058 -10.591 -4.257 1.00 0.00 O ATOM 443 CB LYS A 28 8.300 -13.809 -5.207 1.00 0.00 C ATOM 444 CG LYS A 28 8.145 -13.018 -6.498 1.00 0.00 C ATOM 445 CD LYS A 28 9.364 -13.168 -7.395 1.00 0.00 C ATOM 446 CE LYS A 28 9.321 -12.194 -8.562 1.00 0.00 C ATOM 447 NZ LYS A 28 8.817 -12.839 -9.806 1.00 0.00 N ATOM 0 H LYS A 28 7.981 -14.748 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 28 9.485 -12.634 -3.848 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.174 -14.454 -5.296 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.434 -14.460 -5.091 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.257 -13.359 -7.030 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.992 -11.964 -6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.269 -12.999 -6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.415 -14.189 -7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.681 -11.349 -8.306 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.320 -11.795 -8.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.803 -12.142 -10.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.442 -13.629 -10.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.854 -13.197 -9.646 1.00 0.00 H new ATOM 461 N TYR A 29 6.274 -11.891 -3.809 1.00 0.00 N ATOM 462 CA TYR A 29 5.343 -10.778 -3.855 1.00 0.00 C ATOM 463 C TYR A 29 5.697 -9.757 -2.779 1.00 0.00 C ATOM 464 O TYR A 29 5.523 -8.549 -2.964 1.00 0.00 O ATOM 465 CB TYR A 29 3.910 -11.266 -3.694 1.00 0.00 C ATOM 466 CG TYR A 29 3.170 -11.369 -5.008 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.246 -12.520 -5.780 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.394 -10.314 -5.474 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.570 -12.620 -6.981 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.715 -10.407 -6.674 1.00 0.00 C ATOM 471 CZ TYR A 29 1.807 -11.562 -7.424 1.00 0.00 C ATOM 472 OH TYR A 29 1.133 -11.657 -8.619 1.00 0.00 O ATOM 0 H TYR A 29 5.849 -12.796 -3.607 1.00 0.00 H new ATOM 0 HA TYR A 29 5.421 -10.295 -4.829 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.917 -12.242 -3.210 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.373 -10.586 -3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.844 -13.351 -5.436 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.321 -9.409 -4.890 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.639 -13.523 -7.569 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.115 -9.580 -7.023 1.00 0.00 H new ATOM 0 HH TYR A 29 0.642 -10.825 -8.784 1.00 0.00 H new ATOM 482 N ILE A 30 6.235 -10.241 -1.663 1.00 0.00 N ATOM 483 CA ILE A 30 6.651 -9.355 -0.590 1.00 0.00 C ATOM 484 C ILE A 30 7.724 -8.407 -1.110 1.00 0.00 C ATOM 485 O ILE A 30 7.885 -7.299 -0.605 1.00 0.00 O ATOM 486 CB ILE A 30 7.208 -10.121 0.627 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.214 -11.184 1.094 1.00 0.00 C ATOM 488 CG2 ILE A 30 7.529 -9.154 1.759 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.697 -11.980 2.289 1.00 0.00 C ATOM 0 H ILE A 30 6.390 -11.233 -1.483 1.00 0.00 H new ATOM 0 HA ILE A 30 5.769 -8.806 -0.260 1.00 0.00 H new ATOM 0 HB ILE A 30 8.129 -10.622 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.270 -10.701 1.347 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.012 -11.868 0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.921 -9.709 2.611 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.274 -8.433 1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.622 -8.627 2.055 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.942 -12.716 2.566 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.625 -12.491 2.034 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.872 -11.307 3.128 1.00 0.00 H new ATOM 501 N LYS A 31 8.451 -8.854 -2.134 1.00 0.00 N ATOM 502 CA LYS A 31 9.498 -8.038 -2.728 1.00 0.00 C ATOM 503 C LYS A 31 8.896 -6.932 -3.590 1.00 0.00 C ATOM 504 O LYS A 31 9.408 -5.814 -3.609 1.00 0.00 O ATOM 505 CB LYS A 31 10.459 -8.893 -3.562 1.00 0.00 C ATOM 506 CG LYS A 31 11.549 -8.083 -4.250 1.00 0.00 C ATOM 507 CD LYS A 31 12.881 -8.209 -3.529 1.00 0.00 C ATOM 508 CE LYS A 31 13.684 -9.395 -4.042 1.00 0.00 C ATOM 509 NZ LYS A 31 13.590 -10.568 -3.129 1.00 0.00 N ATOM 0 H LYS A 31 8.332 -9.771 -2.564 1.00 0.00 H new ATOM 0 HA LYS A 31 10.063 -7.581 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.924 -9.638 -2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.889 -9.435 -4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.659 -8.422 -5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.254 -7.034 -4.289 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.457 -7.293 -3.664 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.707 -8.322 -2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.324 -9.676 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.729 -9.105 -4.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.523 -10.758 -2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.906 -10.365 -2.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.275 -11.401 -3.666 1.00 0.00 H new ATOM 523 N LEU A 32 7.801 -7.232 -4.299 1.00 0.00 N ATOM 524 CA LEU A 32 7.168 -6.210 -5.140 1.00 0.00 C ATOM 525 C LEU A 32 6.719 -5.038 -4.279 1.00 0.00 C ATOM 526 O LEU A 32 6.742 -3.887 -4.714 1.00 0.00 O ATOM 527 CB LEU A 32 5.966 -6.748 -5.939 1.00 0.00 C ATOM 528 CG LEU A 32 5.804 -8.260 -5.966 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.551 -8.651 -6.733 1.00 0.00 C ATOM 530 CD2 LEU A 32 7.032 -8.924 -6.573 1.00 0.00 C ATOM 0 H LEU A 32 7.346 -8.145 -4.309 1.00 0.00 H new ATOM 0 HA LEU A 32 7.918 -5.889 -5.863 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.056 -6.313 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.050 -6.393 -6.966 1.00 0.00 H new ATOM 0 HG LEU A 32 5.701 -8.609 -4.939 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.453 -9.737 -6.741 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.678 -8.211 -6.251 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.623 -8.286 -7.757 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.894 -10.005 -6.582 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.171 -8.567 -7.594 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.911 -8.676 -5.979 1.00 0.00 H new ATOM 542 N ILE A 33 6.316 -5.344 -3.051 1.00 0.00 N ATOM 543 CA ILE A 33 5.867 -4.316 -2.117 1.00 0.00 C ATOM 544 C ILE A 33 7.022 -3.812 -1.265 1.00 0.00 C ATOM 545 O ILE A 33 7.203 -2.607 -1.094 1.00 0.00 O ATOM 546 CB ILE A 33 4.752 -4.822 -1.184 1.00 0.00 C ATOM 547 CG1 ILE A 33 5.010 -6.266 -0.766 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.397 -4.692 -1.855 1.00 0.00 C ATOM 549 CD1 ILE A 33 4.036 -6.765 0.263 1.00 0.00 C ATOM 0 H ILE A 33 6.291 -6.293 -2.679 1.00 0.00 H new ATOM 0 HA ILE A 33 5.470 -3.504 -2.726 1.00 0.00 H new ATOM 0 HB ILE A 33 4.751 -4.204 -0.286 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.960 -6.907 -1.646 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.022 -6.348 -0.369 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.621 -5.054 -1.181 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.209 -3.646 -2.096 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.387 -5.282 -2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.273 -7.798 0.518 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.103 -6.146 1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.024 -6.714 -0.139 1.00 0.00 H new ATOM 561 N ALA A 34 7.805 -4.744 -0.730 1.00 0.00 N ATOM 562 CA ALA A 34 8.943 -4.392 0.106 1.00 0.00 C ATOM 563 C ALA A 34 9.921 -3.511 -0.658 1.00 0.00 C ATOM 564 O ALA A 34 10.616 -2.682 -0.073 1.00 0.00 O ATOM 565 CB ALA A 34 9.643 -5.645 0.611 1.00 0.00 C ATOM 0 H ALA A 34 7.671 -5.747 -0.861 1.00 0.00 H new ATOM 0 HA ALA A 34 8.573 -3.831 0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.491 -5.362 1.234 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.944 -6.241 1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.996 -6.232 -0.237 1.00 0.00 H new ATOM 571 N ASN A 35 9.965 -3.694 -1.976 1.00 0.00 N ATOM 572 CA ASN A 35 10.854 -2.915 -2.825 1.00 0.00 C ATOM 573 C ASN A 35 10.209 -1.583 -3.215 1.00 0.00 C ATOM 574 O ASN A 35 10.884 -0.683 -3.717 1.00 0.00 O ATOM 575 CB ASN A 35 11.234 -3.720 -4.071 1.00 0.00 C ATOM 576 CG ASN A 35 12.043 -2.911 -5.067 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.487 -2.199 -5.903 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.364 -3.018 -4.983 1.00 0.00 N ATOM 0 H ASN A 35 9.394 -4.376 -2.476 1.00 0.00 H new ATOM 0 HA ASN A 35 11.762 -2.694 -2.263 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.807 -4.597 -3.771 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.327 -4.082 -4.555 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.960 -2.498 -5.627 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.783 -3.620 -4.274 1.00 0.00 H new ATOM 585 N ALA A 36 8.904 -1.456 -2.971 1.00 0.00 N ATOM 586 CA ALA A 36 8.187 -0.227 -3.290 1.00 0.00 C ATOM 587 C ALA A 36 8.298 0.101 -4.783 1.00 0.00 C ATOM 588 O ALA A 36 8.217 -0.798 -5.621 1.00 0.00 O ATOM 589 CB ALA A 36 8.728 0.910 -2.435 1.00 0.00 C ATOM 0 H ALA A 36 8.327 -2.187 -2.555 1.00 0.00 H new ATOM 0 HA ALA A 36 7.129 -0.363 -3.067 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.193 1.830 -2.672 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.589 0.671 -1.381 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.790 1.045 -2.639 1.00 0.00 H new ATOM 595 N LYS A 37 8.474 1.392 -5.112 1.00 0.00 N ATOM 596 CA LYS A 37 8.593 1.849 -6.501 1.00 0.00 C ATOM 597 C LYS A 37 7.246 2.326 -7.031 1.00 0.00 C ATOM 598 O LYS A 37 7.185 3.176 -7.921 1.00 0.00 O ATOM 599 CB LYS A 37 9.154 0.752 -7.414 1.00 0.00 C ATOM 600 CG LYS A 37 9.881 1.289 -8.637 1.00 0.00 C ATOM 601 CD LYS A 37 11.387 1.104 -8.523 1.00 0.00 C ATOM 602 CE LYS A 37 11.986 0.603 -9.827 1.00 0.00 C ATOM 603 NZ LYS A 37 11.625 1.478 -10.977 1.00 0.00 N ATOM 0 H LYS A 37 8.537 2.142 -4.424 1.00 0.00 H new ATOM 0 HA LYS A 37 9.294 2.684 -6.505 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.839 0.128 -6.840 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.336 0.110 -7.741 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.518 0.779 -9.529 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.653 2.348 -8.760 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.851 2.051 -8.248 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.608 0.397 -7.724 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.071 0.556 -9.733 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.638 -0.412 -10.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.296 1.322 -11.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.663 1.250 -11.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.664 2.474 -10.681 1.00 0.00 H new ATOM 617 N THR A 38 6.170 1.782 -6.478 1.00 0.00 N ATOM 618 CA THR A 38 4.825 2.158 -6.891 1.00 0.00 C ATOM 619 C THR A 38 3.880 2.171 -5.695 1.00 0.00 C ATOM 620 O THR A 38 3.169 1.200 -5.447 1.00 0.00 O ATOM 621 CB THR A 38 4.306 1.191 -7.957 1.00 0.00 C ATOM 622 OG1 THR A 38 4.349 -0.145 -7.485 1.00 0.00 O ATOM 623 CG2 THR A 38 5.093 1.246 -9.248 1.00 0.00 C ATOM 0 H THR A 38 6.203 1.078 -5.741 1.00 0.00 H new ATOM 0 HA THR A 38 4.866 3.162 -7.314 1.00 0.00 H new ATOM 0 HB THR A 38 3.283 1.506 -8.160 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.897 -0.200 -6.617 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.673 0.536 -9.961 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.040 2.252 -9.664 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.134 0.989 -9.051 1.00 0.00 H new ATOM 631 N VAL A 39 3.884 3.281 -4.955 1.00 0.00 N ATOM 632 CA VAL A 39 3.024 3.426 -3.774 1.00 0.00 C ATOM 633 C VAL A 39 1.632 2.848 -4.021 1.00 0.00 C ATOM 634 O VAL A 39 1.119 2.069 -3.214 1.00 0.00 O ATOM 635 CB VAL A 39 2.884 4.906 -3.359 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.282 5.729 -4.486 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.046 5.027 -2.092 1.00 0.00 C ATOM 0 H VAL A 39 4.471 4.092 -5.150 1.00 0.00 H new ATOM 0 HA VAL A 39 3.505 2.870 -2.969 1.00 0.00 H new ATOM 0 HB VAL A 39 3.879 5.299 -3.151 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.193 6.768 -4.170 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.926 5.670 -5.364 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.295 5.339 -4.734 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.957 6.077 -1.813 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.053 4.614 -2.272 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.527 4.477 -1.284 1.00 0.00 H new ATOM 647 N GLU A 40 1.029 3.224 -5.146 1.00 0.00 N ATOM 648 CA GLU A 40 -0.297 2.730 -5.491 1.00 0.00 C ATOM 649 C GLU A 40 -0.264 1.216 -5.643 1.00 0.00 C ATOM 650 O GLU A 40 -1.164 0.517 -5.178 1.00 0.00 O ATOM 651 CB GLU A 40 -0.812 3.398 -6.773 1.00 0.00 C ATOM 652 CG GLU A 40 -1.358 4.795 -6.547 1.00 0.00 C ATOM 653 CD GLU A 40 -2.394 4.853 -5.444 1.00 0.00 C ATOM 654 OE1 GLU A 40 -3.542 4.421 -5.683 1.00 0.00 O ATOM 655 OE2 GLU A 40 -2.059 5.327 -4.338 1.00 0.00 O ATOM 0 H GLU A 40 1.435 3.864 -5.828 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.985 2.984 -4.685 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.001 3.446 -7.500 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.594 2.776 -7.209 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.535 5.466 -6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.801 5.161 -7.474 1.00 0.00 H new ATOM 662 N GLY A 41 0.791 0.709 -6.276 1.00 0.00 N ATOM 663 CA GLY A 41 0.928 -0.722 -6.447 1.00 0.00 C ATOM 664 C GLY A 41 1.170 -1.425 -5.128 1.00 0.00 C ATOM 665 O GLY A 41 0.521 -2.419 -4.824 1.00 0.00 O ATOM 0 H GLY A 41 1.550 1.264 -6.671 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.026 -1.121 -6.911 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.755 -0.929 -7.127 1.00 0.00 H new ATOM 669 N VAL A 42 2.096 -0.894 -4.330 1.00 0.00 N ATOM 670 CA VAL A 42 2.407 -1.467 -3.022 1.00 0.00 C ATOM 671 C VAL A 42 1.120 -1.834 -2.286 1.00 0.00 C ATOM 672 O VAL A 42 1.016 -2.896 -1.670 1.00 0.00 O ATOM 673 CB VAL A 42 3.221 -0.480 -2.161 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.782 -1.173 -0.933 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.343 0.145 -2.977 1.00 0.00 C ATOM 0 H VAL A 42 2.644 -0.067 -4.567 1.00 0.00 H new ATOM 0 HA VAL A 42 3.004 -2.364 -3.186 1.00 0.00 H new ATOM 0 HB VAL A 42 2.551 0.314 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.353 -0.458 -0.340 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.963 -1.570 -0.333 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.434 -1.990 -1.242 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.905 0.838 -2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.009 -0.638 -3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.920 0.683 -3.825 1.00 0.00 H new ATOM 685 N TRP A 43 0.134 -0.946 -2.377 1.00 0.00 N ATOM 686 CA TRP A 43 -1.156 -1.169 -1.738 1.00 0.00 C ATOM 687 C TRP A 43 -2.016 -2.139 -2.547 1.00 0.00 C ATOM 688 O TRP A 43 -2.820 -2.882 -1.986 1.00 0.00 O ATOM 689 CB TRP A 43 -1.898 0.157 -1.557 1.00 0.00 C ATOM 690 CG TRP A 43 -3.186 0.018 -0.805 1.00 0.00 C ATOM 691 CD1 TRP A 43 -4.445 -0.013 -1.333 1.00 0.00 C ATOM 692 CD2 TRP A 43 -3.343 -0.106 0.614 1.00 0.00 C ATOM 693 NE1 TRP A 43 -5.374 -0.151 -0.332 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.723 -0.210 0.873 1.00 0.00 C ATOM 695 CE3 TRP A 43 -2.452 -0.140 1.690 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -5.230 -0.346 2.163 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -2.956 -0.277 2.970 1.00 0.00 C ATOM 698 CH2 TRP A 43 -4.334 -0.378 3.197 1.00 0.00 C ATOM 0 H TRP A 43 0.205 -0.066 -2.887 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.969 -1.612 -0.760 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.251 0.858 -1.029 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.102 0.588 -2.537 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.676 0.060 -2.385 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.384 -0.201 -0.463 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.388 -0.061 1.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -6.292 -0.423 2.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.276 -0.307 3.808 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -4.697 -0.483 4.209 1.00 0.00 H new ATOM 709 N THR A 44 -1.847 -2.129 -3.870 1.00 0.00 N ATOM 710 CA THR A 44 -2.621 -3.018 -4.738 1.00 0.00 C ATOM 711 C THR A 44 -2.044 -4.429 -4.727 1.00 0.00 C ATOM 712 O THR A 44 -2.769 -5.406 -4.537 1.00 0.00 O ATOM 713 CB THR A 44 -2.657 -2.479 -6.170 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.743 -1.066 -6.173 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.822 -3.009 -6.977 1.00 0.00 C ATOM 0 H THR A 44 -1.189 -1.523 -4.360 1.00 0.00 H new ATOM 0 HA THR A 44 -3.639 -3.057 -4.351 1.00 0.00 H new ATOM 0 HB THR A 44 -1.729 -2.819 -6.630 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.844 -0.683 -6.094 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.790 -2.589 -7.982 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.759 -4.096 -7.036 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.758 -2.725 -6.495 1.00 0.00 H new ATOM 723 N LEU A 45 -0.736 -4.525 -4.921 1.00 0.00 N ATOM 724 CA LEU A 45 -0.054 -5.812 -4.923 1.00 0.00 C ATOM 725 C LEU A 45 -0.309 -6.535 -3.612 1.00 0.00 C ATOM 726 O LEU A 45 -0.433 -7.757 -3.577 1.00 0.00 O ATOM 727 CB LEU A 45 1.450 -5.619 -5.130 1.00 0.00 C ATOM 728 CG LEU A 45 1.830 -4.689 -6.285 1.00 0.00 C ATOM 729 CD1 LEU A 45 3.063 -3.870 -5.930 1.00 0.00 C ATOM 730 CD2 LEU A 45 2.060 -5.484 -7.560 1.00 0.00 C ATOM 0 H LEU A 45 -0.124 -3.724 -5.080 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.444 -6.413 -5.744 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.881 -5.225 -4.209 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.906 -6.594 -5.303 1.00 0.00 H new ATOM 0 HG LEU A 45 1.002 -4.001 -6.458 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.317 -3.215 -6.764 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.857 -3.268 -5.045 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.899 -4.540 -5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.329 -4.805 -8.369 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.868 -6.199 -7.402 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.148 -6.020 -7.824 1.00 0.00 H new ATOM 741 N LYS A 46 -0.398 -5.759 -2.536 1.00 0.00 N ATOM 742 CA LYS A 46 -0.651 -6.311 -1.213 1.00 0.00 C ATOM 743 C LYS A 46 -2.063 -6.885 -1.135 1.00 0.00 C ATOM 744 O LYS A 46 -2.252 -8.073 -0.875 1.00 0.00 O ATOM 745 CB LYS A 46 -0.468 -5.216 -0.155 1.00 0.00 C ATOM 746 CG LYS A 46 -1.048 -5.559 1.209 1.00 0.00 C ATOM 747 CD LYS A 46 -1.163 -4.329 2.093 1.00 0.00 C ATOM 748 CE LYS A 46 -2.385 -4.402 2.995 1.00 0.00 C ATOM 749 NZ LYS A 46 -3.640 -4.100 2.254 1.00 0.00 N ATOM 0 H LYS A 46 -0.298 -4.744 -2.557 1.00 0.00 H new ATOM 0 HA LYS A 46 0.059 -7.116 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.596 -5.010 -0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.934 -4.298 -0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.032 -6.011 1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.416 -6.301 1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.265 -4.233 2.703 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.222 -3.436 1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.453 -5.397 3.434 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.271 -3.697 3.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.450 -4.160 2.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.586 -3.141 1.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.762 -4.788 1.484 1.00 0.00 H new ATOM 763 N ASP A 47 -3.053 -6.031 -1.361 1.00 0.00 N ATOM 764 CA ASP A 47 -4.447 -6.454 -1.317 1.00 0.00 C ATOM 765 C ASP A 47 -4.700 -7.565 -2.330 1.00 0.00 C ATOM 766 O ASP A 47 -5.524 -8.452 -2.107 1.00 0.00 O ATOM 767 CB ASP A 47 -5.373 -5.267 -1.593 1.00 0.00 C ATOM 768 CG ASP A 47 -6.465 -5.132 -0.550 1.00 0.00 C ATOM 769 OD1 ASP A 47 -6.137 -5.101 0.654 1.00 0.00 O ATOM 770 OD2 ASP A 47 -7.650 -5.055 -0.938 1.00 0.00 O ATOM 0 H ASP A 47 -2.917 -5.043 -1.576 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.659 -6.838 -0.319 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.785 -4.350 -1.621 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.827 -5.385 -2.577 1.00 0.00 H new ATOM 775 N GLU A 48 -3.978 -7.508 -3.444 1.00 0.00 N ATOM 776 CA GLU A 48 -4.114 -8.505 -4.497 1.00 0.00 C ATOM 777 C GLU A 48 -3.418 -9.805 -4.109 1.00 0.00 C ATOM 778 O GLU A 48 -4.023 -10.881 -4.140 1.00 0.00 O ATOM 779 CB GLU A 48 -3.534 -7.972 -5.808 1.00 0.00 C ATOM 780 CG GLU A 48 -4.094 -8.656 -7.044 1.00 0.00 C ATOM 781 CD GLU A 48 -3.239 -8.425 -8.275 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.038 -8.764 -8.235 1.00 0.00 O ATOM 783 OE2 GLU A 48 -3.772 -7.907 -9.279 1.00 0.00 O ATOM 0 H GLU A 48 -3.291 -6.780 -3.640 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.175 -8.711 -4.634 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.731 -6.902 -5.874 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.451 -8.096 -5.794 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.174 -9.727 -6.857 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.103 -8.289 -7.233 1.00 0.00 H new ATOM 790 N ILE A 49 -2.139 -9.708 -3.745 1.00 0.00 N ATOM 791 CA ILE A 49 -1.379 -10.889 -3.361 1.00 0.00 C ATOM 792 C ILE A 49 -2.031 -11.604 -2.184 1.00 0.00 C ATOM 793 O ILE A 49 -1.851 -12.805 -2.005 1.00 0.00 O ATOM 794 CB ILE A 49 0.094 -10.570 -3.025 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.860 -11.873 -2.815 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.215 -9.680 -1.801 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.818 -12.797 -4.011 1.00 0.00 C ATOM 0 H ILE A 49 -1.616 -8.833 -3.709 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.384 -11.546 -4.231 1.00 0.00 H new ATOM 0 HB ILE A 49 0.524 -10.022 -3.864 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.899 -11.641 -2.582 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.447 -12.392 -1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.267 -9.480 -1.599 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.305 -8.739 -1.982 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.230 -10.181 -0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.383 -13.703 -3.791 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.217 -13.059 -4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.258 -12.296 -4.873 1.00 0.00 H new ATOM 809 N LEU A 50 -2.805 -10.873 -1.394 1.00 0.00 N ATOM 810 CA LEU A 50 -3.491 -11.475 -0.261 1.00 0.00 C ATOM 811 C LEU A 50 -4.728 -12.216 -0.751 1.00 0.00 C ATOM 812 O LEU A 50 -5.098 -13.259 -0.214 1.00 0.00 O ATOM 813 CB LEU A 50 -3.878 -10.419 0.774 1.00 0.00 C ATOM 814 CG LEU A 50 -3.960 -10.934 2.208 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.579 -10.953 2.835 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.914 -10.079 3.030 1.00 0.00 C ATOM 0 H LEU A 50 -2.972 -9.874 -1.515 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.814 -12.180 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.152 -9.607 0.735 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.844 -9.996 0.498 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.348 -11.953 2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.649 -11.322 3.858 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.926 -11.607 2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.168 -9.943 2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.959 -10.462 4.050 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.558 -9.049 3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.909 -10.113 2.585 1.00 0.00 H new ATOM 828 N THR A 51 -5.356 -11.667 -1.789 1.00 0.00 N ATOM 829 CA THR A 51 -6.546 -12.274 -2.373 1.00 0.00 C ATOM 830 C THR A 51 -6.254 -13.697 -2.852 1.00 0.00 C ATOM 831 O THR A 51 -7.115 -14.573 -2.772 1.00 0.00 O ATOM 832 CB THR A 51 -7.053 -11.421 -3.540 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.538 -10.175 -3.073 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.164 -12.076 -4.332 1.00 0.00 C ATOM 0 H THR A 51 -5.059 -10.803 -2.242 1.00 0.00 H new ATOM 0 HA THR A 51 -7.317 -12.323 -1.604 1.00 0.00 H new ATOM 0 HB THR A 51 -6.192 -11.294 -4.196 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.788 -9.631 -2.753 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.472 -11.415 -5.142 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.807 -13.018 -4.749 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.014 -12.268 -3.677 1.00 0.00 H new ATOM 842 N PHE A 52 -5.038 -13.925 -3.348 1.00 0.00 N ATOM 843 CA PHE A 52 -4.646 -15.244 -3.835 1.00 0.00 C ATOM 844 C PHE A 52 -4.378 -16.203 -2.659 1.00 0.00 C ATOM 845 O PHE A 52 -3.295 -16.762 -2.520 1.00 0.00 O ATOM 846 CB PHE A 52 -3.427 -15.100 -4.778 1.00 0.00 C ATOM 847 CG PHE A 52 -2.208 -15.911 -4.418 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.270 -15.414 -3.527 1.00 0.00 C ATOM 849 CD2 PHE A 52 -2.001 -17.163 -4.973 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.148 -16.147 -3.195 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.879 -17.904 -4.646 1.00 0.00 C ATOM 852 CZ PHE A 52 0.048 -17.395 -3.756 1.00 0.00 C ATOM 0 H PHE A 52 -4.310 -13.214 -3.422 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.461 -15.684 -4.409 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.738 -15.378 -5.785 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.142 -14.049 -4.811 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.419 -14.439 -3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.723 -17.565 -5.668 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.574 -15.746 -2.499 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.728 -18.879 -5.086 1.00 0.00 H new ATOM 0 HZ PHE A 52 0.924 -17.972 -3.499 1.00 0.00 H new