USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 369 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=-0.81) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc=-0.00633 K(o=-0.0063,f=-1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.469 USER MOD Single : A 44 THR OG1 : rot 73:sc= 0.0971 USER MOD Single : A 45 TYR OH : rot 158:sc= 0.0636 USER MOD Single : A 46 LYS NZ :NH3+ 167:sc= 0.995 (180deg=0.878) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 75:sc= 0.18 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.083 12.872 2.378 1.00 0.00 N ATOM 146 CA LEU A 9 3.386 11.672 1.608 1.00 0.00 C ATOM 147 C LEU A 9 4.166 10.665 2.443 1.00 0.00 C ATOM 148 O LEU A 9 3.923 9.459 2.365 1.00 0.00 O ATOM 149 CB LEU A 9 4.171 12.038 0.342 1.00 0.00 C ATOM 150 CG LEU A 9 4.618 10.847 -0.517 1.00 0.00 C ATOM 151 CD1 LEU A 9 3.401 10.098 -1.045 1.00 0.00 C ATOM 152 CD2 LEU A 9 5.486 11.344 -1.663 1.00 0.00 C ATOM 0 HA LEU A 9 2.443 11.209 1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.555 12.696 -0.271 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.054 12.607 0.633 1.00 0.00 H new ATOM 0 HG LEU A 9 5.203 10.158 0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.728 9.255 -1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.807 9.732 -0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.795 10.770 -1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.803 10.498 -2.273 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.914 12.040 -2.277 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.363 11.851 -1.261 1.00 0.00 H new ATOM 164 N LYS A 10 5.103 11.165 3.240 1.00 0.00 N ATOM 165 CA LYS A 10 6.028 10.303 3.969 1.00 0.00 C ATOM 166 C LYS A 10 5.301 9.491 5.033 1.00 0.00 C ATOM 167 O LYS A 10 5.723 8.388 5.380 1.00 0.00 O ATOM 168 CB LYS A 10 7.140 11.135 4.610 1.00 0.00 C ATOM 169 CG LYS A 10 8.123 11.742 3.617 1.00 0.00 C ATOM 170 CD LYS A 10 9.196 12.552 4.328 1.00 0.00 C ATOM 171 CE LYS A 10 10.190 13.144 3.338 1.00 0.00 C ATOM 172 NZ LYS A 10 11.238 13.953 4.017 1.00 0.00 N ATOM 0 H LYS A 10 5.243 12.163 3.398 1.00 0.00 H new ATOM 0 HA LYS A 10 6.471 9.609 3.255 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.687 11.938 5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.691 10.506 5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.590 10.949 3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.587 12.381 2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.730 13.353 4.901 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.723 11.916 5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.662 12.340 2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.658 13.768 2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.894 14.338 3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.791 14.736 4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.763 13.352 4.684 1.00 0.00 H new ATOM 186 N GLN A 11 4.209 10.043 5.549 1.00 0.00 N ATOM 187 CA GLN A 11 3.394 9.350 6.538 1.00 0.00 C ATOM 188 C GLN A 11 2.310 8.512 5.871 1.00 0.00 C ATOM 189 O GLN A 11 1.977 7.424 6.339 1.00 0.00 O ATOM 190 CB GLN A 11 2.751 10.352 7.501 1.00 0.00 C ATOM 191 CG GLN A 11 3.741 11.074 8.401 1.00 0.00 C ATOM 192 CD GLN A 11 3.071 12.102 9.291 1.00 0.00 C ATOM 193 OE1 GLN A 11 1.860 12.326 9.203 1.00 0.00 O ATOM 194 NE2 GLN A 11 3.855 12.739 10.152 1.00 0.00 N ATOM 0 H GLN A 11 3.867 10.971 5.298 1.00 0.00 H new ATOM 0 HA GLN A 11 4.051 8.684 7.098 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.197 11.091 6.922 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.027 9.827 8.124 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.262 10.345 9.022 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.495 11.566 7.786 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.851 12.523 10.191 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.461 13.445 10.774 1.00 0.00 H new ATOM 203 N ALA A 12 1.764 9.025 4.774 1.00 0.00 N ATOM 204 CA ALA A 12 0.680 8.351 4.070 1.00 0.00 C ATOM 205 C ALA A 12 1.172 7.077 3.393 1.00 0.00 C ATOM 206 O ALA A 12 0.460 6.075 3.344 1.00 0.00 O ATOM 207 CB ALA A 12 0.047 9.286 3.050 1.00 0.00 C ATOM 0 H ALA A 12 2.055 9.907 4.353 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.076 8.071 4.804 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.760 8.768 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.352 10.163 3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.800 9.598 2.326 1.00 0.00 H new ATOM 213 N LYS A 13 2.392 7.125 2.871 1.00 0.00 N ATOM 214 CA LYS A 13 2.944 6.011 2.107 1.00 0.00 C ATOM 215 C LYS A 13 3.089 4.768 2.975 1.00 0.00 C ATOM 216 O LYS A 13 3.171 3.651 2.465 1.00 0.00 O ATOM 217 CB LYS A 13 4.295 6.393 1.503 1.00 0.00 C ATOM 218 CG LYS A 13 5.417 6.555 2.520 1.00 0.00 C ATOM 219 CD LYS A 13 6.721 6.958 1.849 1.00 0.00 C ATOM 220 CE LYS A 13 7.866 7.008 2.847 1.00 0.00 C ATOM 221 NZ LYS A 13 9.150 7.395 2.202 1.00 0.00 N ATOM 0 H LYS A 13 3.019 7.924 2.963 1.00 0.00 H new ATOM 0 HA LYS A 13 2.249 5.783 1.299 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.584 5.631 0.780 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.182 7.327 0.953 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.137 7.309 3.256 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.558 5.619 3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.958 6.249 1.056 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.603 7.934 1.379 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.628 7.720 3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.977 6.032 3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.905 7.417 2.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.391 6.702 1.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.053 8.337 1.772 1.00 0.00 H new ATOM 235 N GLU A 14 3.124 4.970 4.288 1.00 0.00 N ATOM 236 CA GLU A 14 3.261 3.864 5.230 1.00 0.00 C ATOM 237 C GLU A 14 2.051 2.940 5.173 1.00 0.00 C ATOM 238 O GLU A 14 2.141 1.762 5.519 1.00 0.00 O ATOM 239 CB GLU A 14 3.451 4.393 6.653 1.00 0.00 C ATOM 240 CG GLU A 14 4.784 5.089 6.891 1.00 0.00 C ATOM 241 CD GLU A 14 4.857 5.670 8.275 1.00 0.00 C ATOM 242 OE1 GLU A 14 3.883 5.591 8.984 1.00 0.00 O ATOM 243 OE2 GLU A 14 5.920 6.092 8.665 1.00 0.00 O ATOM 0 H GLU A 14 3.059 5.890 4.725 1.00 0.00 H new ATOM 0 HA GLU A 14 4.143 3.290 4.945 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.645 5.091 6.879 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.359 3.562 7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.598 4.378 6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.920 5.881 6.154 1.00 0.00 H new ATOM 250 N GLU A 15 0.919 3.480 4.735 1.00 0.00 N ATOM 251 CA GLU A 15 -0.303 2.697 4.599 1.00 0.00 C ATOM 252 C GLU A 15 -0.142 1.605 3.548 1.00 0.00 C ATOM 253 O GLU A 15 -0.418 0.434 3.808 1.00 0.00 O ATOM 254 CB GLU A 15 -1.484 3.601 4.244 1.00 0.00 C ATOM 255 CG GLU A 15 -2.804 2.867 4.058 1.00 0.00 C ATOM 256 CD GLU A 15 -3.289 2.280 5.353 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.741 2.611 6.376 1.00 0.00 O ATOM 258 OE2 GLU A 15 -4.279 1.585 5.335 1.00 0.00 O ATOM 0 H GLU A 15 0.823 4.460 4.467 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.502 2.220 5.559 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.604 4.346 5.030 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.250 4.141 3.326 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.553 3.555 3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.681 2.074 3.320 1.00 0.00 H new ATOM 265 N ALA A 16 0.302 1.997 2.359 1.00 0.00 N ATOM 266 CA ALA A 16 0.540 1.047 1.280 1.00 0.00 C ATOM 267 C ALA A 16 1.722 0.140 1.595 1.00 0.00 C ATOM 268 O ALA A 16 1.703 -1.051 1.282 1.00 0.00 O ATOM 269 CB ALA A 16 0.770 1.783 -0.033 1.00 0.00 C ATOM 0 H ALA A 16 0.504 2.967 2.118 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.347 0.421 1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.946 1.060 -0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.109 2.381 -0.274 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.638 2.436 0.063 1.00 0.00 H new ATOM 275 N ILE A 17 2.749 0.707 2.218 1.00 0.00 N ATOM 276 CA ILE A 17 3.929 -0.056 2.604 1.00 0.00 C ATOM 277 C ILE A 17 3.570 -1.164 3.586 1.00 0.00 C ATOM 278 O ILE A 17 4.100 -2.273 3.504 1.00 0.00 O ATOM 279 CB ILE A 17 5.005 0.847 3.234 1.00 0.00 C ATOM 280 CG1 ILE A 17 5.622 1.761 2.174 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.079 0.005 3.905 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.493 2.858 2.744 1.00 0.00 C ATOM 0 H ILE A 17 2.788 1.695 2.467 1.00 0.00 H new ATOM 0 HA ILE A 17 4.330 -0.499 1.692 1.00 0.00 H new ATOM 0 HB ILE A 17 4.533 1.471 3.993 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.217 1.157 1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.822 2.213 1.588 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.832 0.659 4.345 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.627 -0.606 4.687 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.549 -0.643 3.165 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.894 3.464 1.931 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.899 3.487 3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.315 2.415 3.306 1.00 0.00 H new ATOM 294 N LYS A 18 2.670 -0.859 4.513 1.00 0.00 N ATOM 295 CA LYS A 18 2.152 -1.859 5.438 1.00 0.00 C ATOM 296 C LYS A 18 1.651 -3.090 4.694 1.00 0.00 C ATOM 297 O LYS A 18 1.929 -4.222 5.089 1.00 0.00 O ATOM 298 CB LYS A 18 1.031 -1.268 6.294 1.00 0.00 C ATOM 299 CG LYS A 18 0.416 -2.245 7.287 1.00 0.00 C ATOM 300 CD LYS A 18 -0.691 -1.588 8.098 1.00 0.00 C ATOM 301 CE LYS A 18 -1.368 -2.587 9.025 1.00 0.00 C ATOM 302 NZ LYS A 18 -2.483 -1.968 9.791 1.00 0.00 N ATOM 0 H LYS A 18 2.283 0.076 4.644 1.00 0.00 H new ATOM 0 HA LYS A 18 2.970 -2.165 6.090 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.422 -0.410 6.841 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.246 -0.895 5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.015 -3.106 6.752 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.189 -2.618 7.959 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.277 -0.768 8.685 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.431 -1.156 7.424 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.750 -3.423 8.440 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.633 -2.994 9.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.917 -2.682 10.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.115 -1.186 10.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.198 -1.603 9.130 1.00 0.00 H new ATOM 316 N GLU A 19 0.911 -2.863 3.615 1.00 0.00 N ATOM 317 CA GLU A 19 0.337 -3.952 2.836 1.00 0.00 C ATOM 318 C GLU A 19 1.393 -4.628 1.970 1.00 0.00 C ATOM 319 O GLU A 19 1.327 -5.830 1.717 1.00 0.00 O ATOM 320 CB GLU A 19 -0.811 -3.439 1.962 1.00 0.00 C ATOM 321 CG GLU A 19 -2.021 -2.943 2.740 1.00 0.00 C ATOM 322 CD GLU A 19 -2.574 -4.017 3.634 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.858 -5.085 3.143 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.608 -3.813 4.825 1.00 0.00 O ATOM 0 H GLU A 19 0.694 -1.932 3.260 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.053 -4.691 3.535 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.440 -2.628 1.335 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.128 -4.239 1.293 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.740 -2.077 3.339 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.793 -2.613 2.045 1.00 0.00 H new ATOM 331 N LEU A 20 2.366 -3.846 1.516 1.00 0.00 N ATOM 332 CA LEU A 20 3.478 -4.378 0.739 1.00 0.00 C ATOM 333 C LEU A 20 4.329 -5.328 1.572 1.00 0.00 C ATOM 334 O LEU A 20 4.815 -6.343 1.073 1.00 0.00 O ATOM 335 CB LEU A 20 4.339 -3.234 0.192 1.00 0.00 C ATOM 336 CG LEU A 20 3.679 -2.387 -0.905 1.00 0.00 C ATOM 337 CD1 LEU A 20 4.493 -1.123 -1.149 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.563 -3.208 -2.181 1.00 0.00 C ATOM 0 H LEU A 20 2.407 -2.839 1.673 1.00 0.00 H new ATOM 0 HA LEU A 20 3.065 -4.942 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.613 -2.579 1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.264 -3.654 -0.202 1.00 0.00 H new ATOM 0 HG LEU A 20 2.679 -2.093 -0.585 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.017 -0.529 -1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.545 -0.540 -0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.501 -1.394 -1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.094 -2.606 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.557 -3.514 -2.508 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.955 -4.092 -1.991 1.00 0.00 H new ATOM 350 N VAL A 21 4.504 -4.994 2.846 1.00 0.00 N ATOM 351 CA VAL A 21 5.271 -5.833 3.760 1.00 0.00 C ATOM 352 C VAL A 21 4.469 -7.054 4.193 1.00 0.00 C ATOM 353 O VAL A 21 4.991 -8.167 4.240 1.00 0.00 O ATOM 354 CB VAL A 21 5.711 -5.050 5.011 1.00 0.00 C ATOM 355 CG1 VAL A 21 6.339 -5.988 6.032 1.00 0.00 C ATOM 356 CG2 VAL A 21 6.686 -3.945 4.634 1.00 0.00 C ATOM 0 H VAL A 21 4.125 -4.147 3.270 1.00 0.00 H new ATOM 0 HA VAL A 21 6.158 -6.160 3.216 1.00 0.00 H new ATOM 0 HB VAL A 21 4.829 -4.592 5.458 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.644 -5.418 6.910 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.612 -6.745 6.326 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.211 -6.473 5.593 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.986 -3.403 5.531 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.566 -4.382 4.163 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.205 -3.258 3.938 1.00 0.00 H new ATOM 366 N ASP A 22 3.196 -6.838 4.510 1.00 0.00 N ATOM 367 CA ASP A 22 2.320 -7.920 4.941 1.00 0.00 C ATOM 368 C ASP A 22 2.158 -8.968 3.849 1.00 0.00 C ATOM 369 O ASP A 22 2.133 -10.168 4.125 1.00 0.00 O ATOM 370 CB ASP A 22 0.951 -7.371 5.350 1.00 0.00 C ATOM 371 CG ASP A 22 0.938 -6.649 6.691 1.00 0.00 C ATOM 372 OD1 ASP A 22 1.898 -6.762 7.414 1.00 0.00 O ATOM 373 OD2 ASP A 22 0.042 -5.869 6.915 1.00 0.00 O ATOM 0 H ASP A 22 2.749 -5.922 4.476 1.00 0.00 H new ATOM 0 HA ASP A 22 2.783 -8.398 5.805 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.603 -6.685 4.578 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.239 -8.195 5.388 1.00 0.00 H new ATOM 378 N ALA A 23 2.047 -8.509 2.607 1.00 0.00 N ATOM 379 CA ALA A 23 1.994 -9.406 1.460 1.00 0.00 C ATOM 380 C ALA A 23 3.364 -10.003 1.162 1.00 0.00 C ATOM 381 O ALA A 23 3.469 -11.117 0.651 1.00 0.00 O ATOM 382 CB ALA A 23 1.454 -8.677 0.239 1.00 0.00 C ATOM 0 H ALA A 23 1.992 -7.519 2.369 1.00 0.00 H new ATOM 0 HA ALA A 23 1.318 -10.225 1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.421 -9.362 -0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.449 -8.311 0.449 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.104 -7.835 0.001 1.00 0.00 H new ATOM 388 N GLY A 24 4.412 -9.253 1.484 1.00 0.00 N ATOM 389 CA GLY A 24 5.779 -9.736 1.325 1.00 0.00 C ATOM 390 C GLY A 24 6.251 -9.589 -0.115 1.00 0.00 C ATOM 391 O GLY A 24 6.890 -10.486 -0.664 1.00 0.00 O ATOM 0 H GLY A 24 4.341 -8.306 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.443 -9.180 1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.835 -10.783 1.624 1.00 0.00 H new ATOM 395 N ILE A 25 5.931 -8.451 -0.723 1.00 0.00 N ATOM 396 CA ILE A 25 6.300 -8.194 -2.110 1.00 0.00 C ATOM 397 C ILE A 25 7.412 -7.157 -2.204 1.00 0.00 C ATOM 398 O ILE A 25 7.150 -5.954 -2.226 1.00 0.00 O ATOM 399 CB ILE A 25 5.091 -7.715 -2.936 1.00 0.00 C ATOM 400 CG1 ILE A 25 3.927 -8.699 -2.798 1.00 0.00 C ATOM 401 CG2 ILE A 25 5.479 -7.546 -4.397 1.00 0.00 C ATOM 402 CD1 ILE A 25 4.253 -10.101 -3.256 1.00 0.00 C ATOM 0 H ILE A 25 5.417 -7.692 -0.276 1.00 0.00 H new ATOM 0 HA ILE A 25 6.657 -9.139 -2.520 1.00 0.00 H new ATOM 0 HB ILE A 25 4.770 -6.747 -2.552 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.614 -8.732 -1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.079 -8.327 -3.374 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.614 -7.207 -4.966 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.278 -6.809 -4.478 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.824 -8.500 -4.795 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.378 -10.739 -3.127 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.537 -10.083 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.079 -10.494 -2.664 1.00 0.00 H new ATOM 414 N ALA A 26 8.652 -7.629 -2.257 1.00 0.00 N ATOM 415 CA ALA A 26 9.810 -6.744 -2.236 1.00 0.00 C ATOM 416 C ALA A 26 9.883 -5.904 -3.505 1.00 0.00 C ATOM 417 O ALA A 26 10.236 -4.725 -3.461 1.00 0.00 O ATOM 418 CB ALA A 26 11.089 -7.549 -2.057 1.00 0.00 C ATOM 0 H ALA A 26 8.881 -8.621 -2.315 1.00 0.00 H new ATOM 0 HA ALA A 26 9.701 -6.066 -1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 26 11.945 -6.874 -2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 26 11.045 -8.098 -1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 26 11.195 -8.252 -2.883 1.00 0.00 H new ATOM 424 N GLU A 27 9.547 -6.517 -4.636 1.00 0.00 N ATOM 425 CA GLU A 27 9.602 -5.834 -5.922 1.00 0.00 C ATOM 426 C GLU A 27 8.863 -4.503 -5.872 1.00 0.00 C ATOM 427 O GLU A 27 9.392 -3.472 -6.286 1.00 0.00 O ATOM 428 CB GLU A 27 9.016 -6.719 -7.024 1.00 0.00 C ATOM 429 CG GLU A 27 9.025 -6.090 -8.409 1.00 0.00 C ATOM 430 CD GLU A 27 8.471 -7.031 -9.442 1.00 0.00 C ATOM 431 OE1 GLU A 27 8.135 -8.137 -9.090 1.00 0.00 O ATOM 432 OE2 GLU A 27 8.278 -6.611 -10.559 1.00 0.00 O ATOM 0 H GLU A 27 9.234 -7.486 -4.687 1.00 0.00 H new ATOM 0 HA GLU A 27 10.649 -5.634 -6.148 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.577 -7.653 -7.059 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.989 -6.973 -6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.437 -5.173 -8.397 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.044 -5.812 -8.677 1.00 0.00 H new ATOM 439 N LYS A 28 7.635 -4.533 -5.363 1.00 0.00 N ATOM 440 CA LYS A 28 6.802 -3.338 -5.304 1.00 0.00 C ATOM 441 C LYS A 28 7.144 -2.487 -4.088 1.00 0.00 C ATOM 442 O LYS A 28 6.925 -1.275 -4.085 1.00 0.00 O ATOM 443 CB LYS A 28 5.320 -3.720 -5.277 1.00 0.00 C ATOM 444 CG LYS A 28 4.860 -4.540 -6.475 1.00 0.00 C ATOM 445 CD LYS A 28 5.089 -3.791 -7.780 1.00 0.00 C ATOM 446 CE LYS A 28 4.696 -4.637 -8.980 1.00 0.00 C ATOM 447 NZ LYS A 28 4.966 -3.938 -10.266 1.00 0.00 N ATOM 0 H LYS A 28 7.195 -5.372 -4.986 1.00 0.00 H new ATOM 0 HA LYS A 28 7.001 -2.749 -6.199 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.119 -4.285 -4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.723 -2.809 -5.225 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.398 -5.487 -6.498 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.801 -4.777 -6.371 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.510 -2.868 -7.778 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.139 -3.508 -7.860 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.246 -5.578 -8.956 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.636 -4.885 -8.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.684 -4.549 -11.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.422 -3.052 -10.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.981 -3.724 -10.338 1.00 0.00 H new ATOM 461 N TYR A 29 7.685 -3.127 -3.056 1.00 0.00 N ATOM 462 CA TYR A 29 8.166 -2.415 -1.879 1.00 0.00 C ATOM 463 C TYR A 29 9.201 -1.362 -2.257 1.00 0.00 C ATOM 464 O TYR A 29 9.206 -0.259 -1.711 1.00 0.00 O ATOM 465 CB TYR A 29 8.759 -3.395 -0.865 1.00 0.00 C ATOM 466 CG TYR A 29 9.287 -2.735 0.388 1.00 0.00 C ATOM 467 CD1 TYR A 29 8.450 -2.470 1.462 1.00 0.00 C ATOM 468 CD2 TYR A 29 10.624 -2.380 0.497 1.00 0.00 C ATOM 469 CE1 TYR A 29 8.928 -1.867 2.610 1.00 0.00 C ATOM 470 CE2 TYR A 29 11.113 -1.777 1.639 1.00 0.00 C ATOM 471 CZ TYR A 29 10.260 -1.522 2.694 1.00 0.00 C ATOM 472 OH TYR A 29 10.742 -0.922 3.836 1.00 0.00 O ATOM 0 H TYR A 29 7.801 -4.139 -3.012 1.00 0.00 H new ATOM 0 HA TYR A 29 7.314 -1.908 -1.425 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.995 -4.121 -0.587 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.568 -3.949 -1.340 1.00 0.00 H new ATOM 0 HD1 TYR A 29 7.406 -2.740 1.400 1.00 0.00 H new ATOM 0 HD2 TYR A 29 11.294 -2.579 -0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.262 -1.667 3.436 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.156 -1.507 1.706 1.00 0.00 H new ATOM 0 HH TYR A 29 11.700 -0.745 3.733 1.00 0.00 H new ATOM 482 N PHE A 30 10.076 -1.710 -3.194 1.00 0.00 N ATOM 483 CA PHE A 30 11.167 -0.828 -3.591 1.00 0.00 C ATOM 484 C PHE A 30 10.786 0.006 -4.807 1.00 0.00 C ATOM 485 O PHE A 30 11.251 1.134 -4.968 1.00 0.00 O ATOM 486 CB PHE A 30 12.431 -1.637 -3.881 1.00 0.00 C ATOM 487 CG PHE A 30 13.044 -2.263 -2.661 1.00 0.00 C ATOM 488 CD1 PHE A 30 13.666 -1.479 -1.700 1.00 0.00 C ATOM 489 CD2 PHE A 30 13.000 -3.636 -2.471 1.00 0.00 C ATOM 490 CE1 PHE A 30 14.231 -2.053 -0.578 1.00 0.00 C ATOM 491 CE2 PHE A 30 13.565 -4.212 -1.349 1.00 0.00 C ATOM 492 CZ PHE A 30 14.180 -3.422 -0.402 1.00 0.00 C ATOM 0 H PHE A 30 10.051 -2.599 -3.694 1.00 0.00 H new ATOM 0 HA PHE A 30 11.366 -0.149 -2.762 1.00 0.00 H new ATOM 0 HB2 PHE A 30 12.192 -2.421 -4.599 1.00 0.00 H new ATOM 0 HB3 PHE A 30 13.167 -0.986 -4.353 1.00 0.00 H new ATOM 0 HD1 PHE A 30 13.709 -0.408 -1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 30 12.519 -4.262 -3.208 1.00 0.00 H new ATOM 0 HE1 PHE A 30 14.713 -1.431 0.162 1.00 0.00 H new ATOM 0 HE2 PHE A 30 13.525 -5.283 -1.214 1.00 0.00 H new ATOM 0 HZ PHE A 30 14.621 -3.872 0.475 1.00 0.00 H new ATOM 502 N LYS A 31 9.939 -0.557 -5.662 1.00 0.00 N ATOM 503 CA LYS A 31 9.623 0.059 -6.945 1.00 0.00 C ATOM 504 C LYS A 31 8.320 0.844 -6.873 1.00 0.00 C ATOM 505 O LYS A 31 8.294 2.049 -7.122 1.00 0.00 O ATOM 506 CB LYS A 31 9.538 -1.002 -8.043 1.00 0.00 C ATOM 507 CG LYS A 31 10.858 -1.701 -8.345 1.00 0.00 C ATOM 508 CD LYS A 31 10.731 -2.624 -9.548 1.00 0.00 C ATOM 509 CE LYS A 31 12.030 -3.374 -9.810 1.00 0.00 C ATOM 510 NZ LYS A 31 11.910 -4.308 -10.962 1.00 0.00 N ATOM 0 H LYS A 31 9.459 -1.440 -5.489 1.00 0.00 H new ATOM 0 HA LYS A 31 10.427 0.754 -7.187 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.802 -1.751 -7.751 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.171 -0.534 -8.956 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.631 -0.957 -8.535 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.175 -2.276 -7.475 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.925 -3.337 -9.378 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.461 -2.042 -10.429 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.829 -2.659 -10.005 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.313 -3.933 -8.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.815 -4.799 -11.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.165 -5.007 -10.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.665 -3.772 -11.819 1.00 0.00 H new ATOM 524 N LEU A 32 7.237 0.152 -6.532 1.00 0.00 N ATOM 525 CA LEU A 32 5.897 0.712 -6.661 1.00 0.00 C ATOM 526 C LEU A 32 5.744 1.972 -5.820 1.00 0.00 C ATOM 527 O LEU A 32 5.426 3.042 -6.339 1.00 0.00 O ATOM 528 CB LEU A 32 4.845 -0.330 -6.259 1.00 0.00 C ATOM 529 CG LEU A 32 3.388 0.130 -6.390 1.00 0.00 C ATOM 530 CD1 LEU A 32 3.061 0.414 -7.850 1.00 0.00 C ATOM 531 CD2 LEU A 32 2.464 -0.941 -5.828 1.00 0.00 C ATOM 0 H LEU A 32 7.262 -0.799 -6.164 1.00 0.00 H new ATOM 0 HA LEU A 32 5.743 0.985 -7.705 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.985 -1.220 -6.873 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.025 -0.624 -5.225 1.00 0.00 H new ATOM 0 HG LEU A 32 3.244 1.050 -5.823 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.024 0.740 -7.934 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.719 1.198 -8.225 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.205 -0.492 -8.438 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.429 -0.614 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.603 -1.869 -6.383 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.698 -1.109 -4.777 1.00 0.00 H new ATOM 543 N ILE A 33 5.973 1.840 -4.517 1.00 0.00 N ATOM 544 CA ILE A 33 5.730 2.932 -3.582 1.00 0.00 C ATOM 545 C ILE A 33 6.701 4.082 -3.814 1.00 0.00 C ATOM 546 O ILE A 33 6.437 5.219 -3.425 1.00 0.00 O ATOM 547 CB ILE A 33 5.847 2.461 -2.120 1.00 0.00 C ATOM 548 CG1 ILE A 33 5.216 3.488 -1.176 1.00 0.00 C ATOM 549 CG2 ILE A 33 7.303 2.218 -1.754 1.00 0.00 C ATOM 550 CD1 ILE A 33 3.741 3.712 -1.416 1.00 0.00 C ATOM 0 H ILE A 33 6.327 0.987 -4.085 1.00 0.00 H new ATOM 0 HA ILE A 33 4.712 3.278 -3.762 1.00 0.00 H new ATOM 0 HB ILE A 33 5.307 1.520 -2.014 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.361 3.159 -0.147 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.740 4.437 -1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.367 1.886 -0.718 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.719 1.451 -2.407 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.868 3.143 -1.874 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.366 4.452 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.588 4.072 -2.434 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.203 2.774 -1.279 1.00 0.00 H new ATOM 562 N ALA A 34 7.828 3.778 -4.451 1.00 0.00 N ATOM 563 CA ALA A 34 8.824 4.795 -4.773 1.00 0.00 C ATOM 564 C ALA A 34 8.274 5.804 -5.774 1.00 0.00 C ATOM 565 O ALA A 34 8.739 6.942 -5.839 1.00 0.00 O ATOM 566 CB ALA A 34 10.089 4.144 -5.310 1.00 0.00 C ATOM 0 H ALA A 34 8.074 2.836 -4.754 1.00 0.00 H new ATOM 0 HA ALA A 34 9.069 5.332 -3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.823 4.915 -5.546 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.499 3.470 -4.558 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.853 3.580 -6.212 1.00 0.00 H new ATOM 572 N ASN A 35 7.284 5.381 -6.551 1.00 0.00 N ATOM 573 CA ASN A 35 6.684 6.241 -7.564 1.00 0.00 C ATOM 574 C ASN A 35 5.427 6.919 -7.037 1.00 0.00 C ATOM 575 O ASN A 35 4.672 7.527 -7.797 1.00 0.00 O ATOM 576 CB ASN A 35 6.373 5.469 -8.834 1.00 0.00 C ATOM 577 CG ASN A 35 7.596 5.039 -9.597 1.00 0.00 C ATOM 578 OD1 ASN A 35 8.652 5.679 -9.527 1.00 0.00 O ATOM 579 ND2 ASN A 35 7.435 4.009 -10.387 1.00 0.00 N ATOM 0 H ASN A 35 6.879 4.446 -6.499 1.00 0.00 H new ATOM 0 HA ASN A 35 7.415 7.012 -7.806 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.787 4.586 -8.577 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.751 6.087 -9.481 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.202 3.699 -10.984 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.542 3.516 -10.406 1.00 0.00 H new ATOM 586 N ALA A 36 5.204 6.808 -5.733 1.00 0.00 N ATOM 587 CA ALA A 36 4.044 7.424 -5.099 1.00 0.00 C ATOM 588 C ALA A 36 4.221 8.932 -4.970 1.00 0.00 C ATOM 589 O ALA A 36 4.620 9.432 -3.918 1.00 0.00 O ATOM 590 CB ALA A 36 3.792 6.799 -3.733 1.00 0.00 C ATOM 0 H ALA A 36 5.812 6.297 -5.093 1.00 0.00 H new ATOM 0 HA ALA A 36 3.177 7.242 -5.734 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.923 7.269 -3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.607 5.731 -3.850 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.665 6.949 -3.098 1.00 0.00 H new ATOM 596 N LYS A 37 3.924 9.650 -6.048 1.00 0.00 N ATOM 597 CA LYS A 37 4.091 11.099 -6.072 1.00 0.00 C ATOM 598 C LYS A 37 3.096 11.783 -5.143 1.00 0.00 C ATOM 599 O LYS A 37 3.391 12.829 -4.565 1.00 0.00 O ATOM 600 CB LYS A 37 3.933 11.632 -7.496 1.00 0.00 C ATOM 601 CG LYS A 37 5.064 11.252 -8.439 1.00 0.00 C ATOM 602 CD LYS A 37 4.830 11.804 -9.838 1.00 0.00 C ATOM 603 CE LYS A 37 5.955 11.415 -10.785 1.00 0.00 C ATOM 604 NZ LYS A 37 5.721 11.919 -12.165 1.00 0.00 N ATOM 0 H LYS A 37 3.566 9.252 -6.917 1.00 0.00 H new ATOM 0 HA LYS A 37 5.097 11.325 -5.719 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.994 11.262 -7.907 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.858 12.719 -7.458 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.008 11.633 -8.049 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.153 10.167 -8.485 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.882 11.430 -10.224 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.750 12.890 -9.793 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.898 11.811 -10.409 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.051 10.329 -10.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.511 11.632 -12.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.834 11.521 -12.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.655 12.957 -12.149 1.00 0.00 H new ATOM 618 N THR A 38 1.917 11.187 -5.004 1.00 0.00 N ATOM 619 CA THR A 38 0.870 11.746 -4.156 1.00 0.00 C ATOM 620 C THR A 38 0.326 10.703 -3.190 1.00 0.00 C ATOM 621 O THR A 38 0.620 9.513 -3.316 1.00 0.00 O ATOM 622 CB THR A 38 -0.292 12.310 -4.994 1.00 0.00 C ATOM 623 OG1 THR A 38 -0.964 11.239 -5.668 1.00 0.00 O ATOM 624 CG2 THR A 38 0.224 13.306 -6.021 1.00 0.00 C ATOM 0 H THR A 38 1.662 10.315 -5.468 1.00 0.00 H new ATOM 0 HA THR A 38 1.326 12.557 -3.589 1.00 0.00 H new ATOM 0 HB THR A 38 -0.986 12.820 -4.326 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.704 11.600 -6.199 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.612 13.694 -6.604 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.723 14.129 -5.510 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.931 12.810 -6.686 1.00 0.00 H new ATOM 632 N VAL A 39 -0.467 11.154 -2.225 1.00 0.00 N ATOM 633 CA VAL A 39 -1.132 10.250 -1.294 1.00 0.00 C ATOM 634 C VAL A 39 -2.278 9.509 -1.970 1.00 0.00 C ATOM 635 O VAL A 39 -2.713 8.457 -1.502 1.00 0.00 O ATOM 636 CB VAL A 39 -1.674 11.003 -0.064 1.00 0.00 C ATOM 637 CG1 VAL A 39 -0.565 11.805 0.601 1.00 0.00 C ATOM 638 CG2 VAL A 39 -2.824 11.915 -0.463 1.00 0.00 C ATOM 0 H VAL A 39 -0.665 12.142 -2.067 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.382 9.530 -0.965 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.047 10.271 0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.966 12.330 1.468 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.230 11.131 0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.164 12.529 -0.108 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.195 12.439 0.418 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.475 12.641 -1.197 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.628 11.319 -0.896 1.00 0.00 H new ATOM 648 N GLU A 40 -2.766 10.066 -3.074 1.00 0.00 N ATOM 649 CA GLU A 40 -3.733 9.374 -3.918 1.00 0.00 C ATOM 650 C GLU A 40 -3.072 8.253 -4.710 1.00 0.00 C ATOM 651 O GLU A 40 -3.679 7.213 -4.957 1.00 0.00 O ATOM 652 CB GLU A 40 -4.415 10.358 -4.869 1.00 0.00 C ATOM 653 CG GLU A 40 -5.348 11.348 -4.187 1.00 0.00 C ATOM 654 CD GLU A 40 -5.914 12.333 -5.172 1.00 0.00 C ATOM 655 OE1 GLU A 40 -5.545 12.276 -6.321 1.00 0.00 O ATOM 656 OE2 GLU A 40 -6.798 13.071 -4.804 1.00 0.00 O ATOM 0 H GLU A 40 -2.507 10.995 -3.405 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.486 8.932 -3.266 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.648 10.913 -5.409 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.982 9.794 -5.610 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.161 10.809 -3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.807 11.882 -3.406 1.00 0.00 H new ATOM 663 N GLY A 41 -1.822 8.473 -5.105 1.00 0.00 N ATOM 664 CA GLY A 41 -1.004 7.414 -5.684 1.00 0.00 C ATOM 665 C GLY A 41 -0.777 6.286 -4.687 1.00 0.00 C ATOM 666 O GLY A 41 -0.833 5.109 -5.043 1.00 0.00 O ATOM 0 H GLY A 41 -1.353 9.376 -5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.491 7.021 -6.577 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.044 7.823 -5.999 1.00 0.00 H new ATOM 670 N VAL A 42 -0.521 6.652 -3.435 1.00 0.00 N ATOM 671 CA VAL A 42 -0.410 5.675 -2.359 1.00 0.00 C ATOM 672 C VAL A 42 -1.683 4.849 -2.230 1.00 0.00 C ATOM 673 O VAL A 42 -1.630 3.625 -2.104 1.00 0.00 O ATOM 674 CB VAL A 42 -0.111 6.353 -1.008 1.00 0.00 C ATOM 675 CG1 VAL A 42 -0.210 5.345 0.128 1.00 0.00 C ATOM 676 CG2 VAL A 42 1.268 6.996 -1.029 1.00 0.00 C ATOM 0 H VAL A 42 -0.386 7.619 -3.141 1.00 0.00 H new ATOM 0 HA VAL A 42 0.421 5.018 -2.617 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.854 7.133 -0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.004 5.841 1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.216 4.927 0.157 1.00 0.00 H new ATOM 0 HG13 VAL A 42 0.511 4.544 -0.033 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.463 7.470 -0.067 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.023 6.232 -1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.307 7.747 -1.818 1.00 0.00 H new ATOM 686 N TRP A 43 -2.827 5.524 -2.263 1.00 0.00 N ATOM 687 CA TRP A 43 -4.118 4.849 -2.203 1.00 0.00 C ATOM 688 C TRP A 43 -4.261 3.834 -3.329 1.00 0.00 C ATOM 689 O TRP A 43 -4.675 2.698 -3.104 1.00 0.00 O ATOM 690 CB TRP A 43 -5.257 5.869 -2.267 1.00 0.00 C ATOM 691 CG TRP A 43 -6.612 5.244 -2.388 1.00 0.00 C ATOM 692 CD1 TRP A 43 -7.450 5.316 -3.462 1.00 0.00 C ATOM 693 CD2 TRP A 43 -7.289 4.454 -1.404 1.00 0.00 C ATOM 694 NE1 TRP A 43 -8.606 4.621 -3.208 1.00 0.00 N ATOM 695 CE2 TRP A 43 -8.530 4.080 -1.950 1.00 0.00 C ATOM 696 CE3 TRP A 43 -6.963 4.025 -0.111 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -9.444 3.304 -1.253 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -7.879 3.246 0.586 1.00 0.00 C ATOM 699 CH2 TRP A 43 -9.084 2.895 0.030 1.00 0.00 C ATOM 0 H TRP A 43 -2.886 6.540 -2.331 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.172 4.315 -1.254 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -5.230 6.489 -1.371 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.094 6.531 -3.117 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -7.235 5.844 -4.379 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -9.393 4.523 -3.850 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -6.017 4.295 0.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -10.394 3.028 -1.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -7.638 2.910 1.584 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -9.770 2.287 0.601 1.00 0.00 H new ATOM 710 N THR A 44 -3.917 4.252 -4.542 1.00 0.00 N ATOM 711 CA THR A 44 -3.958 3.365 -5.699 1.00 0.00 C ATOM 712 C THR A 44 -3.047 2.161 -5.503 1.00 0.00 C ATOM 713 O THR A 44 -3.396 1.039 -5.871 1.00 0.00 O ATOM 714 CB THR A 44 -3.551 4.099 -6.989 1.00 0.00 C ATOM 715 OG1 THR A 44 -4.486 5.153 -7.258 1.00 0.00 O ATOM 716 CG2 THR A 44 -3.528 3.137 -8.166 1.00 0.00 C ATOM 0 H THR A 44 -3.606 5.201 -4.750 1.00 0.00 H new ATOM 0 HA THR A 44 -4.989 3.024 -5.796 1.00 0.00 H new ATOM 0 HB THR A 44 -2.553 4.514 -6.852 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.346 5.885 -6.621 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.238 3.674 -9.069 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.810 2.341 -7.971 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.520 2.706 -8.303 1.00 0.00 H new ATOM 724 N TYR A 45 -1.877 2.399 -4.920 1.00 0.00 N ATOM 725 CA TYR A 45 -0.879 1.350 -4.744 1.00 0.00 C ATOM 726 C TYR A 45 -1.302 0.365 -3.662 1.00 0.00 C ATOM 727 O TYR A 45 -0.920 -0.805 -3.691 1.00 0.00 O ATOM 728 CB TYR A 45 0.482 1.957 -4.398 1.00 0.00 C ATOM 729 CG TYR A 45 1.081 2.789 -5.510 1.00 0.00 C ATOM 730 CD1 TYR A 45 0.517 2.799 -6.778 1.00 0.00 C ATOM 731 CD2 TYR A 45 2.211 3.564 -5.289 1.00 0.00 C ATOM 732 CE1 TYR A 45 1.062 3.558 -7.796 1.00 0.00 C ATOM 733 CE2 TYR A 45 2.762 4.327 -6.299 1.00 0.00 C ATOM 734 CZ TYR A 45 2.186 4.321 -7.553 1.00 0.00 C ATOM 735 OH TYR A 45 2.730 5.079 -8.563 1.00 0.00 O ATOM 0 H TYR A 45 -1.596 3.311 -4.561 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.795 0.808 -5.686 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.377 2.578 -3.509 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.174 1.154 -4.145 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.363 2.203 -6.972 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.667 3.570 -4.310 1.00 0.00 H new ATOM 0 HE1 TYR A 45 0.611 3.554 -8.777 1.00 0.00 H new ATOM 0 HE2 TYR A 45 3.640 4.926 -6.109 1.00 0.00 H new ATOM 0 HH TYR A 45 3.268 5.801 -8.177 1.00 0.00 H new ATOM 745 N LYS A 46 -2.094 0.846 -2.708 1.00 0.00 N ATOM 746 CA LYS A 46 -2.764 -0.032 -1.754 1.00 0.00 C ATOM 747 C LYS A 46 -3.748 -0.957 -2.455 1.00 0.00 C ATOM 748 O LYS A 46 -3.807 -2.152 -2.164 1.00 0.00 O ATOM 749 CB LYS A 46 -3.484 0.791 -0.685 1.00 0.00 C ATOM 750 CG LYS A 46 -4.254 -0.038 0.333 1.00 0.00 C ATOM 751 CD LYS A 46 -4.926 0.847 1.372 1.00 0.00 C ATOM 752 CE LYS A 46 -5.784 0.028 2.327 1.00 0.00 C ATOM 753 NZ LYS A 46 -6.326 0.857 3.438 1.00 0.00 N ATOM 0 H LYS A 46 -2.287 1.839 -2.575 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.003 -0.647 -1.274 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.750 1.401 -0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.176 1.476 -1.176 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.007 -0.638 -0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.575 -0.732 0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.167 1.389 1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.545 1.592 0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.609 -0.425 1.776 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.190 -0.788 2.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.071 0.328 3.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.562 1.087 4.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.725 1.737 3.052 1.00 0.00 H new ATOM 767 N ASP A 47 -4.522 -0.399 -3.381 1.00 0.00 N ATOM 768 CA ASP A 47 -5.454 -1.189 -4.178 1.00 0.00 C ATOM 769 C ASP A 47 -4.714 -2.161 -5.087 1.00 0.00 C ATOM 770 O ASP A 47 -5.208 -3.250 -5.379 1.00 0.00 O ATOM 771 CB ASP A 47 -6.357 -0.274 -5.008 1.00 0.00 C ATOM 772 CG ASP A 47 -7.406 0.478 -4.199 1.00 0.00 C ATOM 773 OD1 ASP A 47 -7.607 0.134 -3.058 1.00 0.00 O ATOM 774 OD2 ASP A 47 -7.884 1.481 -4.670 1.00 0.00 O ATOM 0 H ASP A 47 -4.522 0.598 -3.598 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.072 -1.768 -3.492 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.735 0.450 -5.535 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.861 -0.873 -5.767 1.00 0.00 H new ATOM 779 N GLU A 48 -3.530 -1.760 -5.534 1.00 0.00 N ATOM 780 CA GLU A 48 -2.701 -2.613 -6.378 1.00 0.00 C ATOM 781 C GLU A 48 -2.225 -3.844 -5.617 1.00 0.00 C ATOM 782 O GLU A 48 -2.456 -4.976 -6.043 1.00 0.00 O ATOM 783 CB GLU A 48 -1.499 -1.831 -6.915 1.00 0.00 C ATOM 784 CG GLU A 48 -1.835 -0.857 -8.035 1.00 0.00 C ATOM 785 CD GLU A 48 -2.399 -1.572 -9.231 1.00 0.00 C ATOM 786 OE1 GLU A 48 -1.765 -2.482 -9.709 1.00 0.00 O ATOM 787 OE2 GLU A 48 -3.514 -1.286 -9.596 1.00 0.00 O ATOM 0 H GLU A 48 -3.122 -0.849 -5.326 1.00 0.00 H new ATOM 0 HA GLU A 48 -3.312 -2.945 -7.218 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.043 -1.278 -6.093 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.752 -2.538 -7.276 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.555 -0.121 -7.676 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.938 -0.310 -8.325 1.00 0.00 H new ATOM 794 N ILE A 49 -1.561 -3.617 -4.489 1.00 0.00 N ATOM 795 CA ILE A 49 -1.032 -4.708 -3.679 1.00 0.00 C ATOM 796 C ILE A 49 -2.153 -5.562 -3.105 1.00 0.00 C ATOM 797 O ILE A 49 -1.970 -6.751 -2.843 1.00 0.00 O ATOM 798 CB ILE A 49 -0.157 -4.182 -2.527 1.00 0.00 C ATOM 799 CG1 ILE A 49 0.532 -5.344 -1.805 1.00 0.00 C ATOM 800 CG2 ILE A 49 -0.994 -3.368 -1.552 1.00 0.00 C ATOM 801 CD1 ILE A 49 1.412 -6.184 -2.703 1.00 0.00 C ATOM 0 H ILE A 49 -1.376 -2.686 -4.115 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.417 -5.320 -4.339 1.00 0.00 H new ATOM 0 HB ILE A 49 0.612 -3.532 -2.945 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.136 -4.946 -0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.229 -5.983 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.360 -3.004 -0.744 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.439 -2.521 -2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.784 -3.995 -1.139 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.865 -6.986 -2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.810 -6.612 -3.505 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.196 -5.559 -3.132 1.00 0.00 H new ATOM 813 N LYS A 50 -3.316 -4.949 -2.908 1.00 0.00 N ATOM 814 CA LYS A 50 -4.514 -5.685 -2.526 1.00 0.00 C ATOM 815 C LYS A 50 -4.899 -6.704 -3.590 1.00 0.00 C ATOM 816 O LYS A 50 -5.140 -7.873 -3.287 1.00 0.00 O ATOM 817 CB LYS A 50 -5.678 -4.723 -2.275 1.00 0.00 C ATOM 818 CG LYS A 50 -6.966 -5.397 -1.824 1.00 0.00 C ATOM 819 CD LYS A 50 -8.042 -4.373 -1.500 1.00 0.00 C ATOM 820 CE LYS A 50 -9.339 -5.045 -1.075 1.00 0.00 C ATOM 821 NZ LYS A 50 -10.400 -4.054 -0.746 1.00 0.00 N ATOM 0 H LYS A 50 -3.453 -3.943 -3.007 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.293 -6.222 -1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.377 -3.998 -1.518 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.876 -4.165 -3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.322 -6.066 -2.607 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.769 -6.011 -0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.693 -3.716 -0.703 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.224 -3.746 -2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.688 -5.697 -1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.152 -5.677 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -11.266 -4.554 -0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -10.078 -3.447 0.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.598 -3.467 -1.581 1.00 0.00 H new ATOM 835 N THR A 51 -4.954 -6.256 -4.839 1.00 0.00 N ATOM 836 CA THR A 51 -5.221 -7.146 -5.963 1.00 0.00 C ATOM 837 C THR A 51 -4.128 -8.198 -6.104 1.00 0.00 C ATOM 838 O THR A 51 -4.407 -9.361 -6.390 1.00 0.00 O ATOM 839 CB THR A 51 -5.344 -6.366 -7.285 1.00 0.00 C ATOM 840 OG1 THR A 51 -6.452 -5.461 -7.208 1.00 0.00 O ATOM 841 CG2 THR A 51 -5.554 -7.321 -8.450 1.00 0.00 C ATOM 0 H THR A 51 -4.817 -5.279 -5.099 1.00 0.00 H new ATOM 0 HA THR A 51 -6.170 -7.639 -5.754 1.00 0.00 H new ATOM 0 HB THR A 51 -4.422 -5.808 -7.447 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.209 -4.693 -6.649 1.00 0.00 H new ATOM 0 HG21 THR A 51 -5.639 -6.752 -9.376 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.706 -8.003 -8.519 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.468 -7.894 -8.291 1.00 0.00 H new ATOM 849 N PHE A 52 -2.883 -7.779 -5.902 1.00 0.00 N ATOM 850 CA PHE A 52 -1.742 -8.681 -6.023 1.00 0.00 C ATOM 851 C PHE A 52 -1.858 -9.848 -5.052 1.00 0.00 C ATOM 852 O PHE A 52 -1.605 -10.996 -5.414 1.00 0.00 O ATOM 853 CB PHE A 52 -0.435 -7.924 -5.785 1.00 0.00 C ATOM 854 CG PHE A 52 -0.153 -6.862 -6.810 1.00 0.00 C ATOM 855 CD1 PHE A 52 -0.875 -6.813 -7.994 1.00 0.00 C ATOM 856 CD2 PHE A 52 0.834 -5.914 -6.594 1.00 0.00 C ATOM 857 CE1 PHE A 52 -0.616 -5.836 -8.938 1.00 0.00 C ATOM 858 CE2 PHE A 52 1.095 -4.936 -7.535 1.00 0.00 C ATOM 859 CZ PHE A 52 0.367 -4.898 -8.709 1.00 0.00 C ATOM 0 H PHE A 52 -2.638 -6.821 -5.654 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.738 -9.082 -7.037 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.468 -7.463 -4.798 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.390 -8.636 -5.777 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.647 -7.545 -8.180 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.407 -5.940 -5.679 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.185 -5.808 -9.856 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.867 -4.203 -7.353 1.00 0.00 H new ATOM 0 HZ PHE A 52 0.568 -4.134 -9.446 1.00 0.00 H new