USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0303 X(o=-0.03,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 60:sc= -1.15! 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= -0.742 K(o=-0.74,f=-1.8) 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 -108:sc= 0.962 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.240 12.962 -4.084 1.00 0.00 N ATOM 146 CA LEU A 9 -0.284 11.640 -3.470 1.00 0.00 C ATOM 147 C LEU A 9 -0.927 10.616 -4.401 1.00 0.00 C ATOM 148 O LEU A 9 -0.596 9.433 -4.353 1.00 0.00 O ATOM 149 CB LEU A 9 -1.047 11.698 -2.149 1.00 0.00 C ATOM 150 CG LEU A 9 -2.416 12.372 -2.222 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.416 11.624 -1.359 1.00 0.00 C ATOM 152 CD2 LEU A 9 -2.317 13.828 -1.790 1.00 0.00 C ATOM 0 HA LEU A 9 0.742 11.325 -3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.179 10.682 -1.778 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.437 12.228 -1.417 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.763 12.346 -3.255 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.388 12.114 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.505 10.597 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.074 11.623 -0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.301 14.293 -1.848 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.952 13.879 -0.764 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.627 14.357 -2.448 1.00 0.00 H new ATOM 164 N LYS A 10 -1.862 11.079 -5.233 1.00 0.00 N ATOM 165 CA LYS A 10 -2.577 10.214 -6.174 1.00 0.00 C ATOM 166 C LYS A 10 -1.683 9.108 -6.736 1.00 0.00 C ATOM 167 O LYS A 10 -2.038 7.933 -6.691 1.00 0.00 O ATOM 168 CB LYS A 10 -3.147 11.048 -7.323 1.00 0.00 C ATOM 169 CG LYS A 10 -4.079 12.159 -6.865 1.00 0.00 C ATOM 170 CD LYS A 10 -3.413 13.524 -6.958 1.00 0.00 C ATOM 171 CE LYS A 10 -4.437 14.637 -7.113 1.00 0.00 C ATOM 172 NZ LYS A 10 -4.214 15.427 -8.356 1.00 0.00 N ATOM 0 H LYS A 10 -2.144 12.058 -5.274 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.387 9.737 -5.623 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.323 11.486 -7.887 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.686 10.391 -8.005 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.982 12.152 -7.476 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.388 11.974 -5.836 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.816 13.700 -6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.728 13.538 -7.806 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.439 14.209 -7.130 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.388 15.299 -6.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.932 16.176 -8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.267 15.857 -8.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.286 14.801 -9.183 1.00 0.00 H new ATOM 186 N GLN A 11 -0.520 9.484 -7.262 1.00 0.00 N ATOM 187 CA GLN A 11 0.412 8.507 -7.825 1.00 0.00 C ATOM 188 C GLN A 11 0.598 7.328 -6.873 1.00 0.00 C ATOM 189 O GLN A 11 0.710 6.176 -7.299 1.00 0.00 O ATOM 190 CB GLN A 11 1.763 9.166 -8.111 1.00 0.00 C ATOM 191 CG GLN A 11 2.256 10.059 -6.984 1.00 0.00 C ATOM 192 CD GLN A 11 3.729 10.395 -7.108 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.184 10.870 -8.149 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.484 10.148 -6.044 1.00 0.00 N ATOM 0 H GLN A 11 -0.201 10.451 -7.311 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.007 8.135 -8.760 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.504 8.389 -8.298 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.683 9.757 -9.023 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.676 10.982 -6.977 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.079 9.564 -6.029 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.065 9.754 -5.202 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.483 10.353 -6.069 1.00 0.00 H new ATOM 203 N ALA A 12 0.620 7.628 -5.581 1.00 0.00 N ATOM 204 CA ALA A 12 0.784 6.609 -4.555 1.00 0.00 C ATOM 205 C ALA A 12 -0.542 5.925 -4.243 1.00 0.00 C ATOM 206 O ALA A 12 -0.580 4.738 -3.917 1.00 0.00 O ATOM 207 CB ALA A 12 1.366 7.227 -3.297 1.00 0.00 C ATOM 0 H ALA A 12 0.525 8.576 -5.218 1.00 0.00 H new ATOM 0 HA ALA A 12 1.472 5.853 -4.932 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.485 6.457 -2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.337 7.667 -3.523 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.694 8.002 -2.928 1.00 0.00 H new ATOM 213 N LYS A 13 -1.634 6.675 -4.353 1.00 0.00 N ATOM 214 CA LYS A 13 -2.957 6.129 -4.093 1.00 0.00 C ATOM 215 C LYS A 13 -3.220 4.966 -5.047 1.00 0.00 C ATOM 216 O LYS A 13 -3.822 3.957 -4.672 1.00 0.00 O ATOM 217 CB LYS A 13 -4.020 7.234 -4.225 1.00 0.00 C ATOM 218 CG LYS A 13 -5.241 6.851 -5.050 1.00 0.00 C ATOM 219 CD LYS A 13 -4.954 6.953 -6.538 1.00 0.00 C ATOM 220 CE LYS A 13 -5.650 8.152 -7.163 1.00 0.00 C ATOM 221 NZ LYS A 13 -6.810 7.747 -8.006 1.00 0.00 N ATOM 0 H LYS A 13 -1.627 7.659 -4.620 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.010 5.748 -3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.350 7.523 -3.227 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.557 8.112 -4.674 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.544 5.833 -4.805 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.076 7.503 -4.793 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.879 7.033 -6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.283 6.041 -7.036 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.991 8.824 -6.376 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.937 8.709 -7.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.256 8.594 -8.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.482 7.126 -8.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.503 7.238 -7.421 1.00 0.00 H new ATOM 235 N GLU A 14 -2.739 5.113 -6.278 1.00 0.00 N ATOM 236 CA GLU A 14 -2.892 4.078 -7.290 1.00 0.00 C ATOM 237 C GLU A 14 -1.879 2.967 -7.048 1.00 0.00 C ATOM 238 O GLU A 14 -2.148 1.795 -7.311 1.00 0.00 O ATOM 239 CB GLU A 14 -2.706 4.665 -8.691 1.00 0.00 C ATOM 240 CG GLU A 14 -1.362 5.345 -8.892 1.00 0.00 C ATOM 241 CD GLU A 14 -1.130 5.761 -10.331 1.00 0.00 C ATOM 242 OE1 GLU A 14 -0.862 4.877 -11.171 1.00 0.00 O ATOM 243 OE2 GLU A 14 -1.217 6.974 -10.619 1.00 0.00 O ATOM 0 H GLU A 14 -2.239 5.942 -6.597 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.899 3.666 -7.221 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.814 3.868 -9.427 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.501 5.386 -8.882 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.304 6.224 -8.250 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.566 4.669 -8.580 1.00 0.00 H new ATOM 250 N GLU A 15 -0.715 3.346 -6.521 1.00 0.00 N ATOM 251 CA GLU A 15 0.340 2.386 -6.215 1.00 0.00 C ATOM 252 C GLU A 15 -0.221 1.229 -5.396 1.00 0.00 C ATOM 253 O GLU A 15 -0.003 0.058 -5.712 1.00 0.00 O ATOM 254 CB GLU A 15 1.460 3.077 -5.437 1.00 0.00 C ATOM 255 CG GLU A 15 2.656 3.446 -6.291 1.00 0.00 C ATOM 256 CD GLU A 15 3.291 2.243 -6.958 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.164 1.126 -6.415 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.916 2.417 -8.026 1.00 0.00 O ATOM 0 H GLU A 15 -0.481 4.313 -6.298 1.00 0.00 H new ATOM 0 HA GLU A 15 0.741 1.994 -7.150 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.064 3.980 -4.972 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.789 2.421 -4.631 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.346 4.158 -7.055 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.399 3.947 -5.671 1.00 0.00 H new ATOM 265 N ALA A 16 -0.954 1.576 -4.344 1.00 0.00 N ATOM 266 CA ALA A 16 -1.561 0.583 -3.470 1.00 0.00 C ATOM 267 C ALA A 16 -2.747 -0.088 -4.151 1.00 0.00 C ATOM 268 O ALA A 16 -2.878 -1.310 -4.125 1.00 0.00 O ATOM 269 CB ALA A 16 -1.997 1.229 -2.166 1.00 0.00 C ATOM 0 H ALA A 16 -1.142 2.542 -4.076 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.816 -0.183 -3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.450 0.476 -1.521 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.130 1.662 -1.667 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.725 2.013 -2.374 1.00 0.00 H new ATOM 275 N ILE A 17 -3.610 0.720 -4.762 1.00 0.00 N ATOM 276 CA ILE A 17 -4.788 0.201 -5.451 1.00 0.00 C ATOM 277 C ILE A 17 -4.400 -0.889 -6.451 1.00 0.00 C ATOM 278 O ILE A 17 -5.051 -1.929 -6.532 1.00 0.00 O ATOM 279 CB ILE A 17 -5.552 1.340 -6.178 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.403 2.123 -5.176 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.425 0.810 -7.317 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.180 3.262 -5.800 1.00 0.00 C ATOM 0 H ILE A 17 -3.516 1.735 -4.794 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.446 -0.235 -4.699 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.810 2.005 -6.621 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.101 1.440 -4.693 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.755 2.521 -4.395 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.941 1.642 -7.797 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.798 0.300 -8.049 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.159 0.110 -6.918 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.760 3.772 -5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.487 3.967 -6.259 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.854 2.869 -6.561 1.00 0.00 H new ATOM 294 N LYS A 18 -3.337 -0.641 -7.208 1.00 0.00 N ATOM 295 CA LYS A 18 -2.867 -1.602 -8.201 1.00 0.00 C ATOM 296 C LYS A 18 -2.365 -2.881 -7.533 1.00 0.00 C ATOM 297 O LYS A 18 -2.732 -3.985 -7.934 1.00 0.00 O ATOM 298 CB LYS A 18 -1.752 -0.985 -9.048 1.00 0.00 C ATOM 299 CG LYS A 18 -1.214 -1.918 -10.121 1.00 0.00 C ATOM 300 CD LYS A 18 0.043 -2.639 -9.655 1.00 0.00 C ATOM 301 CE LYS A 18 1.139 -2.589 -10.706 1.00 0.00 C ATOM 302 NZ LYS A 18 2.478 -2.343 -10.102 1.00 0.00 N ATOM 0 H LYS A 18 -2.785 0.215 -7.154 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.708 -1.859 -8.846 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.127 -0.078 -9.522 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.933 -0.687 -8.394 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.978 -2.650 -10.385 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.994 -1.348 -11.023 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.403 -2.185 -8.732 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.196 -3.678 -9.427 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.157 -3.529 -11.257 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.916 -1.802 -11.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.198 -2.316 -10.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.470 -1.434 -9.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.703 -3.107 -9.434 1.00 0.00 H new ATOM 316 N GLU A 19 -1.520 -2.722 -6.520 1.00 0.00 N ATOM 317 CA GLU A 19 -0.961 -3.861 -5.800 1.00 0.00 C ATOM 318 C GLU A 19 -2.034 -4.603 -5.010 1.00 0.00 C ATOM 319 O GLU A 19 -2.009 -5.831 -4.910 1.00 0.00 O ATOM 320 CB GLU A 19 0.140 -3.382 -4.856 1.00 0.00 C ATOM 321 CG GLU A 19 1.175 -2.502 -5.539 1.00 0.00 C ATOM 322 CD GLU A 19 2.309 -3.301 -6.149 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.081 -4.473 -6.515 1.00 0.00 O ATOM 324 OE2 GLU A 19 3.427 -2.754 -6.263 1.00 0.00 O ATOM 0 H GLU A 19 -1.207 -1.814 -6.178 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.544 -4.553 -6.532 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.312 -2.828 -4.033 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.639 -4.248 -4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.689 -1.914 -6.318 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.581 -1.796 -4.814 1.00 0.00 H new ATOM 331 N LEU A 20 -2.967 -3.851 -4.441 1.00 0.00 N ATOM 332 CA LEU A 20 -4.043 -4.433 -3.646 1.00 0.00 C ATOM 333 C LEU A 20 -4.951 -5.321 -4.493 1.00 0.00 C ATOM 334 O LEU A 20 -5.310 -6.424 -4.086 1.00 0.00 O ATOM 335 CB LEU A 20 -4.867 -3.321 -2.986 1.00 0.00 C ATOM 336 CG LEU A 20 -4.598 -3.107 -1.496 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.243 -2.465 -1.278 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.699 -2.266 -0.870 1.00 0.00 C ATOM 0 H LEU A 20 -3.001 -2.834 -4.515 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.589 -5.057 -2.876 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.673 -2.386 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.925 -3.547 -3.119 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.591 -4.082 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.075 -2.323 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.465 -3.111 -1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.213 -1.499 -1.781 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.490 -2.124 0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.741 -1.295 -1.364 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.656 -2.774 -0.987 1.00 0.00 H new ATOM 350 N VAL A 21 -5.324 -4.836 -5.668 1.00 0.00 N ATOM 351 CA VAL A 21 -6.195 -5.590 -6.563 1.00 0.00 C ATOM 352 C VAL A 21 -5.497 -6.839 -7.093 1.00 0.00 C ATOM 353 O VAL A 21 -6.141 -7.849 -7.381 1.00 0.00 O ATOM 354 CB VAL A 21 -6.659 -4.727 -7.752 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.689 -5.472 -8.586 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.221 -3.400 -7.264 1.00 0.00 C ATOM 0 H VAL A 21 -5.038 -3.924 -6.026 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.065 -5.889 -5.979 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.794 -4.521 -8.383 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.004 -4.845 -9.420 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.250 -6.393 -8.969 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.553 -5.713 -7.967 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.543 -2.805 -8.119 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.072 -3.584 -6.609 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.451 -2.859 -6.715 1.00 0.00 H new ATOM 366 N ASP A 22 -4.179 -6.756 -7.235 1.00 0.00 N ATOM 367 CA ASP A 22 -3.386 -7.868 -7.749 1.00 0.00 C ATOM 368 C ASP A 22 -3.250 -9.005 -6.734 1.00 0.00 C ATOM 369 O ASP A 22 -3.011 -10.152 -7.114 1.00 0.00 O ATOM 370 CB ASP A 22 -1.998 -7.374 -8.163 1.00 0.00 C ATOM 371 CG ASP A 22 -1.826 -7.324 -9.669 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.230 -6.310 -10.278 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.290 -8.296 -10.239 1.00 0.00 O ATOM 0 H ASP A 22 -3.634 -5.926 -7.000 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.913 -8.266 -8.616 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.831 -6.380 -7.748 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.240 -8.030 -7.735 1.00 0.00 H new ATOM 378 N ALA A 23 -3.381 -8.693 -5.446 1.00 0.00 N ATOM 379 CA ALA A 23 -3.247 -9.720 -4.408 1.00 0.00 C ATOM 380 C ALA A 23 -4.266 -9.546 -3.284 1.00 0.00 C ATOM 381 O ALA A 23 -4.624 -8.425 -2.927 1.00 0.00 O ATOM 382 CB ALA A 23 -1.833 -9.707 -3.836 1.00 0.00 C ATOM 0 H ALA A 23 -3.576 -7.755 -5.097 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.444 -10.683 -4.880 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.745 -10.474 -3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.117 -9.908 -4.632 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.626 -8.730 -3.400 1.00 0.00 H new ATOM 388 N GLY A 24 -4.716 -10.668 -2.717 1.00 0.00 N ATOM 389 CA GLY A 24 -5.677 -10.620 -1.626 1.00 0.00 C ATOM 390 C GLY A 24 -5.270 -9.622 -0.562 1.00 0.00 C ATOM 391 O GLY A 24 -4.251 -9.796 0.107 1.00 0.00 O ATOM 0 H GLY A 24 -4.431 -11.607 -2.995 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.659 -10.354 -2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.770 -11.610 -1.179 1.00 0.00 H new ATOM 395 N THR A 25 -6.046 -8.555 -0.430 1.00 0.00 N ATOM 396 CA THR A 25 -5.742 -7.505 0.529 1.00 0.00 C ATOM 397 C THR A 25 -6.996 -7.002 1.247 1.00 0.00 C ATOM 398 O THR A 25 -8.026 -7.678 1.285 1.00 0.00 O ATOM 399 CB THR A 25 -5.102 -6.354 -0.222 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.597 -5.381 0.675 1.00 0.00 O ATOM 401 CG2 THR A 25 -6.076 -5.672 -1.161 1.00 0.00 C ATOM 0 H THR A 25 -6.892 -8.395 -0.977 1.00 0.00 H new ATOM 0 HA THR A 25 -5.071 -7.910 1.287 1.00 0.00 H new ATOM 0 HB THR A 25 -4.290 -6.787 -0.805 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.923 -5.791 1.257 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.572 -4.854 -1.677 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.441 -6.393 -1.893 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.917 -5.278 -0.590 1.00 0.00 H new ATOM 409 N ALA A 26 -6.892 -5.790 1.792 1.00 0.00 N ATOM 410 CA ALA A 26 -7.995 -5.145 2.486 1.00 0.00 C ATOM 411 C ALA A 26 -8.159 -3.717 1.984 1.00 0.00 C ATOM 412 O ALA A 26 -7.405 -2.825 2.369 1.00 0.00 O ATOM 413 CB ALA A 26 -7.767 -5.164 3.993 1.00 0.00 C ATOM 0 H ALA A 26 -6.039 -5.232 1.762 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.912 -5.697 2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.604 -4.677 4.494 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.690 -6.196 4.336 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.844 -4.633 4.228 1.00 0.00 H new ATOM 419 N GLU A 27 -9.136 -3.522 1.101 1.00 0.00 N ATOM 420 CA GLU A 27 -9.413 -2.209 0.498 1.00 0.00 C ATOM 421 C GLU A 27 -9.163 -1.053 1.467 1.00 0.00 C ATOM 422 O GLU A 27 -8.733 0.027 1.057 1.00 0.00 O ATOM 423 CB GLU A 27 -10.859 -2.155 -0.004 1.00 0.00 C ATOM 424 CG GLU A 27 -11.847 -2.861 0.896 1.00 0.00 C ATOM 425 CD GLU A 27 -13.283 -2.452 0.634 1.00 0.00 C ATOM 426 OE1 GLU A 27 -13.852 -2.904 -0.382 1.00 0.00 O ATOM 427 OE2 GLU A 27 -13.839 -1.680 1.443 1.00 0.00 O ATOM 0 H GLU A 27 -9.759 -4.263 0.781 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.722 -2.091 -0.337 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.158 -1.112 -0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.905 -2.601 -0.998 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.751 -3.938 0.758 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.599 -2.649 1.936 1.00 0.00 H new ATOM 434 N LYS A 28 -9.430 -1.281 2.747 1.00 0.00 N ATOM 435 CA LYS A 28 -9.230 -0.250 3.764 1.00 0.00 C ATOM 436 C LYS A 28 -7.848 0.396 3.642 1.00 0.00 C ATOM 437 O LYS A 28 -7.645 1.528 4.082 1.00 0.00 O ATOM 438 CB LYS A 28 -9.402 -0.829 5.170 1.00 0.00 C ATOM 439 CG LYS A 28 -10.580 -1.779 5.303 1.00 0.00 C ATOM 440 CD LYS A 28 -11.874 -1.153 4.804 1.00 0.00 C ATOM 441 CE LYS A 28 -12.859 -0.927 5.940 1.00 0.00 C ATOM 442 NZ LYS A 28 -13.460 -2.206 6.423 1.00 0.00 N ATOM 0 H LYS A 28 -9.785 -2.167 3.107 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.987 0.516 3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.490 -1.355 5.450 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.527 -0.009 5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.377 -2.690 4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.696 -2.069 6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.655 -0.203 4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.326 -1.800 4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.351 -0.430 6.767 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.652 -0.258 5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.125 -2.006 7.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.967 -2.668 5.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.707 -2.835 6.767 1.00 0.00 H new ATOM 456 N TYR A 29 -6.896 -0.331 3.059 1.00 0.00 N ATOM 457 CA TYR A 29 -5.532 0.182 2.906 1.00 0.00 C ATOM 458 C TYR A 29 -5.444 1.290 1.857 1.00 0.00 C ATOM 459 O TYR A 29 -4.950 2.378 2.149 1.00 0.00 O ATOM 460 CB TYR A 29 -4.554 -0.943 2.550 1.00 0.00 C ATOM 461 CG TYR A 29 -4.654 -2.141 3.466 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.604 -1.989 4.847 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.795 -3.423 2.953 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.688 -3.077 5.684 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.880 -4.514 3.783 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.828 -4.338 5.149 1.00 0.00 C ATOM 467 OH TYR A 29 -4.915 -5.431 5.986 1.00 0.00 O ATOM 0 H TYR A 29 -7.040 -1.270 2.687 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.254 0.607 3.870 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.739 -1.263 1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.537 -0.553 2.584 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.497 -1.001 5.269 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.839 -3.565 1.883 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.644 -2.943 6.755 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.987 -5.505 3.367 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.012 -6.246 5.451 1.00 0.00 H new ATOM 477 N PHE A 30 -5.907 1.023 0.635 1.00 0.00 N ATOM 478 CA PHE A 30 -5.841 2.034 -0.418 1.00 0.00 C ATOM 479 C PHE A 30 -6.653 3.268 -0.042 1.00 0.00 C ATOM 480 O PHE A 30 -6.378 4.370 -0.516 1.00 0.00 O ATOM 481 CB PHE A 30 -6.291 1.479 -1.778 1.00 0.00 C ATOM 482 CG PHE A 30 -7.728 1.034 -1.847 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.768 1.923 -1.615 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.034 -0.278 -2.166 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.084 1.507 -1.696 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.348 -0.699 -2.247 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.374 0.194 -2.011 1.00 0.00 C ATOM 0 H PHE A 30 -6.323 0.135 0.355 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.796 2.326 -0.516 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.128 2.245 -2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.653 0.634 -2.036 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.547 2.951 -1.368 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.236 -0.981 -2.354 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.885 2.208 -1.513 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.572 -1.726 -2.495 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.401 -0.133 -2.073 1.00 0.00 H new ATOM 497 N LYS A 31 -7.642 3.082 0.826 1.00 0.00 N ATOM 498 CA LYS A 31 -8.475 4.191 1.275 1.00 0.00 C ATOM 499 C LYS A 31 -7.774 4.951 2.394 1.00 0.00 C ATOM 500 O LYS A 31 -7.981 6.152 2.573 1.00 0.00 O ATOM 501 CB LYS A 31 -9.833 3.679 1.762 1.00 0.00 C ATOM 502 CG LYS A 31 -10.995 4.106 0.880 1.00 0.00 C ATOM 503 CD LYS A 31 -12.314 4.051 1.632 1.00 0.00 C ATOM 504 CE LYS A 31 -12.726 5.426 2.137 1.00 0.00 C ATOM 505 NZ LYS A 31 -13.680 5.336 3.277 1.00 0.00 N ATOM 0 H LYS A 31 -7.885 2.178 1.231 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.638 4.865 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.805 2.590 1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.006 4.039 2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.824 5.119 0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.046 3.458 0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -13.091 3.655 0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -12.226 3.364 2.474 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.840 5.979 2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.184 5.989 1.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.936 6.294 3.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -14.537 4.831 2.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.234 4.821 4.063 1.00 0.00 H new ATOM 519 N LEU A 32 -6.943 4.235 3.143 1.00 0.00 N ATOM 520 CA LEU A 32 -6.202 4.823 4.246 1.00 0.00 C ATOM 521 C LEU A 32 -4.977 5.576 3.737 1.00 0.00 C ATOM 522 O LEU A 32 -4.646 6.651 4.237 1.00 0.00 O ATOM 523 CB LEU A 32 -5.777 3.729 5.227 1.00 0.00 C ATOM 524 CG LEU A 32 -6.548 3.710 6.547 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.583 2.303 7.124 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.925 4.680 7.540 1.00 0.00 C ATOM 0 H LEU A 32 -6.767 3.240 3.003 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.850 5.534 4.758 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.894 2.760 4.741 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.716 3.850 5.445 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.573 4.026 6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.136 2.309 8.063 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.073 1.632 6.418 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.565 1.958 7.304 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.486 4.654 8.474 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.891 4.393 7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.952 5.689 7.129 1.00 0.00 H new ATOM 538 N ILE A 33 -4.304 5.005 2.742 1.00 0.00 N ATOM 539 CA ILE A 33 -3.116 5.629 2.176 1.00 0.00 C ATOM 540 C ILE A 33 -3.472 6.880 1.377 1.00 0.00 C ATOM 541 O ILE A 33 -2.826 7.918 1.511 1.00 0.00 O ATOM 542 CB ILE A 33 -2.320 4.660 1.281 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.243 3.932 0.303 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.556 3.661 2.138 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.914 4.205 -1.148 1.00 0.00 C ATOM 0 H ILE A 33 -4.561 4.116 2.314 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.488 5.910 3.021 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.606 5.242 0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.181 2.859 0.486 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.273 4.230 0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.997 2.982 1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.864 4.195 2.789 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.259 3.090 2.745 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.607 3.658 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.003 5.273 -1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.894 3.881 -1.357 1.00 0.00 H new ATOM 557 N ALA A 34 -4.509 6.779 0.553 1.00 0.00 N ATOM 558 CA ALA A 34 -4.951 7.904 -0.260 1.00 0.00 C ATOM 559 C ALA A 34 -5.282 9.119 0.604 1.00 0.00 C ATOM 560 O ALA A 34 -5.268 10.254 0.126 1.00 0.00 O ATOM 561 CB ALA A 34 -6.157 7.502 -1.097 1.00 0.00 C ATOM 0 H ALA A 34 -5.059 5.929 0.431 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.134 8.183 -0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.480 8.350 -1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.886 6.673 -1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.970 7.195 -0.439 1.00 0.00 H new ATOM 567 N ASN A 35 -5.591 8.875 1.875 1.00 0.00 N ATOM 568 CA ASN A 35 -5.938 9.951 2.799 1.00 0.00 C ATOM 569 C ASN A 35 -4.730 10.407 3.626 1.00 0.00 C ATOM 570 O ASN A 35 -4.801 11.417 4.326 1.00 0.00 O ATOM 571 CB ASN A 35 -7.071 9.497 3.725 1.00 0.00 C ATOM 572 CG ASN A 35 -7.433 10.544 4.762 1.00 0.00 C ATOM 573 OD1 ASN A 35 -6.757 10.683 5.781 1.00 0.00 O ATOM 574 ND2 ASN A 35 -8.505 11.285 4.506 1.00 0.00 N ATOM 0 H ASN A 35 -5.608 7.943 2.288 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.269 10.804 2.207 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.952 9.263 3.127 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.776 8.577 4.230 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.798 12.004 5.167 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.036 11.135 3.648 1.00 0.00 H new ATOM 581 N ALA A 36 -3.626 9.666 3.548 1.00 0.00 N ATOM 582 CA ALA A 36 -2.419 10.014 4.301 1.00 0.00 C ATOM 583 C ALA A 36 -1.969 11.444 4.018 1.00 0.00 C ATOM 584 O ALA A 36 -1.309 12.069 4.847 1.00 0.00 O ATOM 585 CB ALA A 36 -1.290 9.049 3.979 1.00 0.00 C ATOM 0 H ALA A 36 -3.541 8.826 2.976 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.667 9.939 5.360 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.402 9.325 4.548 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.591 8.035 4.244 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.066 9.094 2.913 1.00 0.00 H new ATOM 591 N LYS A 37 -2.314 11.954 2.839 1.00 0.00 N ATOM 592 CA LYS A 37 -1.925 13.305 2.451 1.00 0.00 C ATOM 593 C LYS A 37 -0.410 13.397 2.263 1.00 0.00 C ATOM 594 O LYS A 37 0.154 14.490 2.221 1.00 0.00 O ATOM 595 CB LYS A 37 -2.391 14.314 3.493 1.00 0.00 C ATOM 596 CG LYS A 37 -3.505 15.230 3.008 1.00 0.00 C ATOM 597 CD LYS A 37 -4.249 15.873 4.164 1.00 0.00 C ATOM 598 CE LYS A 37 -5.116 17.026 3.690 1.00 0.00 C ATOM 599 NZ LYS A 37 -5.224 18.095 4.721 1.00 0.00 N ATOM 0 H LYS A 37 -2.860 11.453 2.138 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.405 13.539 1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.735 13.777 4.377 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.541 14.923 3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.085 16.007 2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.205 14.659 2.398 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.871 15.127 4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.534 16.233 4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.697 17.444 2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.111 16.656 3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.823 18.865 4.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.647 17.702 5.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.277 18.466 4.937 1.00 0.00 H new ATOM 613 N THR A 38 0.239 12.240 2.148 1.00 0.00 N ATOM 614 CA THR A 38 1.683 12.181 1.961 1.00 0.00 C ATOM 615 C THR A 38 2.054 11.029 1.033 1.00 0.00 C ATOM 616 O THR A 38 1.406 9.983 1.041 1.00 0.00 O ATOM 617 CB THR A 38 2.389 12.016 3.309 1.00 0.00 C ATOM 618 OG1 THR A 38 1.597 11.251 4.200 1.00 0.00 O ATOM 619 CG2 THR A 38 2.702 13.331 3.985 1.00 0.00 C ATOM 0 H THR A 38 -0.217 11.328 2.182 1.00 0.00 H new ATOM 0 HA THR A 38 2.009 13.116 1.506 1.00 0.00 H new ATOM 0 HB THR A 38 3.328 11.511 3.083 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.066 11.156 5.055 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.202 13.142 4.935 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.354 13.924 3.344 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.776 13.877 4.165 1.00 0.00 H new ATOM 627 N VAL A 39 3.090 11.231 0.228 1.00 0.00 N ATOM 628 CA VAL A 39 3.533 10.208 -0.712 1.00 0.00 C ATOM 629 C VAL A 39 4.294 9.085 -0.010 1.00 0.00 C ATOM 630 O VAL A 39 4.024 7.906 -0.238 1.00 0.00 O ATOM 631 CB VAL A 39 4.422 10.806 -1.822 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.642 11.826 -2.637 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.676 11.434 -1.232 1.00 0.00 C ATOM 0 H VAL A 39 3.638 12.091 0.207 1.00 0.00 H new ATOM 0 HA VAL A 39 2.631 9.794 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 39 4.730 9.998 -2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.284 12.238 -3.415 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.780 11.342 -3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.302 12.630 -1.984 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.287 11.849 -2.034 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.394 12.229 -0.542 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.246 10.674 -0.697 1.00 0.00 H new ATOM 643 N GLU A 40 5.250 9.453 0.837 1.00 0.00 N ATOM 644 CA GLU A 40 6.049 8.469 1.560 1.00 0.00 C ATOM 645 C GLU A 40 5.173 7.566 2.425 1.00 0.00 C ATOM 646 O GLU A 40 5.540 6.429 2.721 1.00 0.00 O ATOM 647 CB GLU A 40 7.091 9.170 2.432 1.00 0.00 C ATOM 648 CG GLU A 40 7.882 10.239 1.695 1.00 0.00 C ATOM 649 CD GLU A 40 9.171 10.602 2.405 1.00 0.00 C ATOM 650 OE1 GLU A 40 10.162 9.857 2.253 1.00 0.00 O ATOM 651 OE2 GLU A 40 9.190 11.632 3.112 1.00 0.00 O ATOM 0 H GLU A 40 5.490 10.423 1.040 1.00 0.00 H new ATOM 0 HA GLU A 40 6.555 7.846 0.822 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.590 9.625 3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.782 8.426 2.827 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.112 9.887 0.689 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.267 11.132 1.587 1.00 0.00 H new ATOM 658 N GLY A 41 4.013 8.077 2.826 1.00 0.00 N ATOM 659 CA GLY A 41 3.107 7.302 3.655 1.00 0.00 C ATOM 660 C GLY A 41 2.339 6.271 2.859 1.00 0.00 C ATOM 661 O GLY A 41 2.121 5.150 3.319 1.00 0.00 O ATOM 0 H GLY A 41 3.684 9.014 2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.674 6.802 4.440 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.405 7.974 4.148 1.00 0.00 H new ATOM 665 N VAL A 42 1.926 6.656 1.660 1.00 0.00 N ATOM 666 CA VAL A 42 1.174 5.769 0.787 1.00 0.00 C ATOM 667 C VAL A 42 2.069 4.704 0.169 1.00 0.00 C ATOM 668 O VAL A 42 1.722 3.523 0.148 1.00 0.00 O ATOM 669 CB VAL A 42 0.490 6.558 -0.343 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.199 5.616 -1.318 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.494 7.568 0.227 1.00 0.00 C ATOM 0 H VAL A 42 2.101 7.582 1.269 1.00 0.00 H new ATOM 0 HA VAL A 42 0.418 5.285 1.405 1.00 0.00 H new ATOM 0 HB VAL A 42 1.257 7.106 -0.891 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.676 6.196 -2.108 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.538 4.943 -1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.954 5.034 -0.789 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.967 8.115 -0.588 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.257 7.046 0.805 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.036 8.267 0.874 1.00 0.00 H new ATOM 681 N TRP A 43 3.217 5.125 -0.346 1.00 0.00 N ATOM 682 CA TRP A 43 4.147 4.196 -0.977 1.00 0.00 C ATOM 683 C TRP A 43 4.647 3.166 0.031 1.00 0.00 C ATOM 684 O TRP A 43 4.823 1.994 -0.303 1.00 0.00 O ATOM 685 CB TRP A 43 5.324 4.955 -1.603 1.00 0.00 C ATOM 686 CG TRP A 43 4.994 5.569 -2.937 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.412 6.786 -3.162 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.218 4.991 -4.231 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.278 7.005 -4.511 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.762 5.920 -5.188 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.762 3.782 -4.675 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.835 5.677 -6.557 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.832 3.542 -6.036 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.372 4.487 -6.962 1.00 0.00 C ATOM 0 H TRP A 43 3.526 6.097 -0.340 1.00 0.00 H new ATOM 0 HA TRP A 43 3.618 3.668 -1.770 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.646 5.740 -0.919 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.165 4.272 -1.723 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.103 7.475 -2.390 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.882 7.842 -4.939 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.121 3.048 -3.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.480 6.403 -7.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.248 2.611 -6.390 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.443 4.271 -8.018 1.00 0.00 H new ATOM 705 N THR A 44 4.863 3.604 1.269 1.00 0.00 N ATOM 706 CA THR A 44 5.328 2.704 2.320 1.00 0.00 C ATOM 707 C THR A 44 4.269 1.647 2.617 1.00 0.00 C ATOM 708 O THR A 44 4.544 0.446 2.579 1.00 0.00 O ATOM 709 CB THR A 44 5.660 3.482 3.594 1.00 0.00 C ATOM 710 OG1 THR A 44 4.629 4.405 3.905 1.00 0.00 O ATOM 711 CG2 THR A 44 6.960 4.252 3.506 1.00 0.00 C ATOM 0 H THR A 44 4.725 4.570 1.567 1.00 0.00 H new ATOM 0 HA THR A 44 6.235 2.211 1.969 1.00 0.00 H new ATOM 0 HB THR A 44 5.759 2.727 4.374 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.944 5.317 3.735 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.134 4.781 4.443 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.781 3.559 3.322 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.902 4.971 2.689 1.00 0.00 H new ATOM 719 N LEU A 45 3.054 2.105 2.905 1.00 0.00 N ATOM 720 CA LEU A 45 1.948 1.202 3.199 1.00 0.00 C ATOM 721 C LEU A 45 1.722 0.243 2.035 1.00 0.00 C ATOM 722 O LEU A 45 1.341 -0.911 2.231 1.00 0.00 O ATOM 723 CB LEU A 45 0.672 1.998 3.483 1.00 0.00 C ATOM 724 CG LEU A 45 0.050 1.756 4.861 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.957 2.289 5.959 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.329 2.390 4.945 1.00 0.00 C ATOM 0 H LEU A 45 2.812 3.095 2.941 1.00 0.00 H new ATOM 0 HA LEU A 45 2.202 0.621 4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.895 3.060 3.383 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.067 1.755 2.720 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.061 0.681 5.003 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.497 2.108 6.931 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.921 1.782 5.913 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.104 3.360 5.822 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.754 2.207 5.932 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.246 3.464 4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.977 1.954 4.184 1.00 0.00 H new ATOM 737 N LYS A 46 1.972 0.728 0.822 1.00 0.00 N ATOM 738 CA LYS A 46 1.807 -0.085 -0.375 1.00 0.00 C ATOM 739 C LYS A 46 2.732 -1.294 -0.325 1.00 0.00 C ATOM 740 O LYS A 46 2.342 -2.404 -0.690 1.00 0.00 O ATOM 741 CB LYS A 46 2.096 0.745 -1.628 1.00 0.00 C ATOM 742 CG LYS A 46 1.940 -0.036 -2.924 1.00 0.00 C ATOM 743 CD LYS A 46 3.176 0.081 -3.802 1.00 0.00 C ATOM 744 CE LYS A 46 4.372 -0.620 -3.177 1.00 0.00 C ATOM 745 NZ LYS A 46 5.662 -0.049 -3.652 1.00 0.00 N ATOM 0 H LYS A 46 2.290 1.681 0.644 1.00 0.00 H new ATOM 0 HA LYS A 46 0.775 -0.433 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.425 1.604 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.112 1.136 -1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.753 -1.085 -2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.070 0.332 -3.468 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.970 -0.351 -4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.412 1.133 -3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.316 -0.536 -2.092 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.336 -1.683 -3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.452 -0.555 -3.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.728 -0.152 -4.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.709 0.959 -3.401 1.00 0.00 H new ATOM 759 N ASP A 47 3.957 -1.071 0.139 1.00 0.00 N ATOM 760 CA ASP A 47 4.937 -2.142 0.248 1.00 0.00 C ATOM 761 C ASP A 47 4.479 -3.179 1.268 1.00 0.00 C ATOM 762 O ASP A 47 4.733 -4.374 1.113 1.00 0.00 O ATOM 763 CB ASP A 47 6.300 -1.579 0.651 1.00 0.00 C ATOM 764 CG ASP A 47 7.409 -2.608 0.538 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.544 -3.219 -0.543 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.133 -2.800 1.529 1.00 0.00 O ATOM 0 H ASP A 47 4.293 -0.158 0.445 1.00 0.00 H new ATOM 0 HA ASP A 47 5.030 -2.623 -0.726 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.537 -0.723 0.019 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.250 -1.214 1.677 1.00 0.00 H new ATOM 771 N GLU A 48 3.793 -2.712 2.307 1.00 0.00 N ATOM 772 CA GLU A 48 3.289 -3.598 3.350 1.00 0.00 C ATOM 773 C GLU A 48 2.280 -4.586 2.773 1.00 0.00 C ATOM 774 O GLU A 48 2.276 -5.765 3.128 1.00 0.00 O ATOM 775 CB GLU A 48 2.643 -2.786 4.472 1.00 0.00 C ATOM 776 CG GLU A 48 2.133 -3.638 5.624 1.00 0.00 C ATOM 777 CD GLU A 48 1.955 -2.843 6.902 1.00 0.00 C ATOM 778 OE1 GLU A 48 2.976 -2.459 7.511 1.00 0.00 O ATOM 779 OE2 GLU A 48 0.794 -2.604 7.295 1.00 0.00 O ATOM 0 H GLU A 48 3.574 -1.726 2.449 1.00 0.00 H new ATOM 0 HA GLU A 48 4.130 -4.157 3.759 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.369 -2.069 4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.813 -2.211 4.061 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.180 -4.088 5.344 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.831 -4.456 5.803 1.00 0.00 H new ATOM 786 N ILE A 49 1.430 -4.095 1.877 1.00 0.00 N ATOM 787 CA ILE A 49 0.418 -4.930 1.242 1.00 0.00 C ATOM 788 C ILE A 49 1.054 -5.824 0.175 1.00 0.00 C ATOM 789 O ILE A 49 0.554 -6.909 -0.122 1.00 0.00 O ATOM 790 CB ILE A 49 -0.707 -4.072 0.611 1.00 0.00 C ATOM 791 CG1 ILE A 49 -1.598 -3.444 1.698 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.557 -4.910 -0.340 1.00 0.00 C ATOM 793 CD1 ILE A 49 -0.896 -3.182 3.016 1.00 0.00 C ATOM 0 H ILE A 49 1.422 -3.121 1.574 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.026 -5.557 2.015 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.234 -3.270 0.045 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.999 -2.503 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.447 -4.103 1.878 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.341 -4.288 -0.772 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.928 -5.306 -1.137 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.010 -5.736 0.209 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.599 -2.739 3.721 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.519 -4.121 3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.064 -2.497 2.855 1.00 0.00 H new