USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 12 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00388) USER MOD Single : A 16 ASN :FLIP amide:sc=-0.00536 F(o=-0.56,f=-0.0054) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 21 LYS NZ :NH3+ -152:sc= -0.0525 (180deg=-0.449) USER MOD Single : A 27 ASN : amide:sc= -0.392 K(o=-0.39,f=-2.8!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 13.094 1.988 4.548 1.00 0.00 N ATOM 141 CA LEU A 11 11.903 2.279 3.709 1.00 0.00 C ATOM 142 C LEU A 11 11.318 0.979 3.147 1.00 0.00 C ATOM 143 O LEU A 11 10.121 0.850 2.991 1.00 0.00 O ATOM 144 CB LEU A 11 12.327 3.189 2.561 1.00 0.00 C ATOM 145 CG LEU A 11 11.149 3.413 1.622 1.00 0.00 C ATOM 146 CD1 LEU A 11 10.717 4.876 1.699 1.00 0.00 C ATOM 147 CD2 LEU A 11 11.579 3.078 0.195 1.00 0.00 C ATOM 0 HA LEU A 11 11.140 2.768 4.315 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.680 4.143 2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.158 2.741 2.017 1.00 0.00 H new ATOM 0 HG LEU A 11 10.315 2.774 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.874 5.042 1.029 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.421 5.115 2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.548 5.517 1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.741 3.236 -0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.408 3.723 -0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.895 2.036 0.145 1.00 0.00 H new ATOM 159 N LYS A 12 12.143 0.014 2.840 1.00 0.00 N ATOM 160 CA LYS A 12 11.610 -1.265 2.292 1.00 0.00 C ATOM 161 C LYS A 12 10.502 -1.782 3.208 1.00 0.00 C ATOM 162 O LYS A 12 9.482 -2.265 2.758 1.00 0.00 O ATOM 163 CB LYS A 12 12.735 -2.298 2.214 1.00 0.00 C ATOM 164 CG LYS A 12 12.162 -3.646 1.771 1.00 0.00 C ATOM 165 CD LYS A 12 13.136 -4.763 2.148 1.00 0.00 C ATOM 166 CE LYS A 12 12.821 -6.015 1.327 1.00 0.00 C ATOM 167 NZ LYS A 12 11.559 -6.631 1.826 1.00 0.00 N ATOM 0 H LYS A 12 13.157 0.056 2.944 1.00 0.00 H new ATOM 0 HA LYS A 12 11.209 -1.095 1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.499 -1.967 1.510 1.00 0.00 H new ATOM 0 HB3 LYS A 12 13.219 -2.398 3.186 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.196 -3.816 2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.992 -3.645 0.694 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.162 -4.443 1.964 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.058 -4.984 3.212 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.720 -5.756 0.273 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.641 -6.729 1.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.353 -7.492 1.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.666 -6.876 2.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.776 -5.956 1.716 1.00 0.00 H new ATOM 181 N GLU A 13 10.694 -1.676 4.492 1.00 0.00 N ATOM 182 CA GLU A 13 9.653 -2.152 5.444 1.00 0.00 C ATOM 183 C GLU A 13 8.458 -1.197 5.399 1.00 0.00 C ATOM 184 O GLU A 13 7.329 -1.590 5.612 1.00 0.00 O ATOM 185 CB GLU A 13 10.232 -2.178 6.860 1.00 0.00 C ATOM 186 CG GLU A 13 10.037 -3.569 7.467 1.00 0.00 C ATOM 187 CD GLU A 13 10.585 -4.626 6.507 1.00 0.00 C ATOM 188 OE1 GLU A 13 11.444 -4.285 5.710 1.00 0.00 O ATOM 189 OE2 GLU A 13 10.137 -5.758 6.585 1.00 0.00 O ATOM 0 H GLU A 13 11.528 -1.280 4.924 1.00 0.00 H new ATOM 0 HA GLU A 13 9.332 -3.156 5.166 1.00 0.00 H new ATOM 0 HB2 GLU A 13 11.292 -1.926 6.835 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.740 -1.428 7.479 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.549 -3.634 8.427 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.979 -3.749 7.658 1.00 0.00 H new ATOM 196 N PHE A 14 8.699 0.058 5.126 1.00 0.00 N ATOM 197 CA PHE A 14 7.579 1.038 5.070 1.00 0.00 C ATOM 198 C PHE A 14 6.634 0.678 3.922 1.00 0.00 C ATOM 199 O PHE A 14 5.428 0.751 4.052 1.00 0.00 O ATOM 200 CB PHE A 14 8.136 2.444 4.849 1.00 0.00 C ATOM 201 CG PHE A 14 7.007 3.446 4.909 1.00 0.00 C ATOM 202 CD1 PHE A 14 6.264 3.733 3.757 1.00 0.00 C ATOM 203 CD2 PHE A 14 6.703 4.087 6.116 1.00 0.00 C ATOM 204 CE1 PHE A 14 5.218 4.661 3.813 1.00 0.00 C ATOM 205 CE2 PHE A 14 5.656 5.015 6.171 1.00 0.00 C ATOM 206 CZ PHE A 14 4.914 5.302 5.019 1.00 0.00 C ATOM 0 H PHE A 14 9.624 0.445 4.940 1.00 0.00 H new ATOM 0 HA PHE A 14 7.031 1.009 6.012 1.00 0.00 H new ATOM 0 HB2 PHE A 14 8.883 2.675 5.609 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.637 2.501 3.882 1.00 0.00 H new ATOM 0 HD1 PHE A 14 6.498 3.238 2.826 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.276 3.866 7.004 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.645 4.883 2.925 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.421 5.509 7.102 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.107 6.018 5.061 1.00 0.00 H new ATOM 216 N GLY A 15 7.172 0.283 2.802 1.00 0.00 N ATOM 217 CA GLY A 15 6.305 -0.089 1.650 1.00 0.00 C ATOM 218 C GLY A 15 5.810 -1.522 1.840 1.00 0.00 C ATOM 219 O GLY A 15 5.154 -2.087 0.988 1.00 0.00 O ATOM 0 H GLY A 15 8.175 0.202 2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.459 0.595 1.580 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.862 -0.004 0.717 1.00 0.00 H new ATOM 223 N ASN A 16 6.132 -2.116 2.955 1.00 0.00 N ATOM 224 CA ASN A 16 5.706 -3.505 3.223 1.00 0.00 C ATOM 225 C ASN A 16 4.519 -3.501 4.189 1.00 0.00 C ATOM 226 O ASN A 16 3.411 -3.846 3.834 1.00 0.00 O ATOM 227 CB ASN A 16 6.879 -4.248 3.856 1.00 0.00 C ATOM 228 CG ASN A 16 6.663 -5.757 3.734 1.00 0.00 C ATOM 229 OD1 ASN A 16 5.716 -6.326 4.429 1.00 0.00 O flip ATOM 230 ND2 ASN A 16 7.362 -6.425 2.999 1.00 0.00 N flip ATOM 0 H ASN A 16 6.681 -1.686 3.699 1.00 0.00 H new ATOM 0 HA ASN A 16 5.404 -3.994 2.296 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.809 -3.964 3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.975 -3.969 4.905 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.102 -5.980 2.456 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.209 -7.431 2.925 1.00 0.00 H new ATOM 237 N THR A 17 4.752 -3.117 5.413 1.00 0.00 N ATOM 238 CA THR A 17 3.662 -3.088 6.423 1.00 0.00 C ATOM 239 C THR A 17 2.529 -2.149 5.966 1.00 0.00 C ATOM 240 O THR A 17 1.851 -2.424 4.996 1.00 0.00 O ATOM 241 CB THR A 17 4.270 -2.639 7.756 1.00 0.00 C ATOM 242 OG1 THR A 17 3.241 -2.440 8.716 1.00 0.00 O ATOM 243 CG2 THR A 17 5.064 -1.344 7.556 1.00 0.00 C ATOM 0 H THR A 17 5.664 -2.819 5.759 1.00 0.00 H new ATOM 0 HA THR A 17 3.220 -4.077 6.542 1.00 0.00 H new ATOM 0 HB THR A 17 4.945 -3.414 8.120 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.637 -2.155 9.566 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.494 -1.030 8.507 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.864 -1.515 6.835 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.400 -0.564 7.183 1.00 0.00 H new ATOM 251 N LEU A 18 2.310 -1.069 6.667 1.00 0.00 N ATOM 252 CA LEU A 18 1.223 -0.109 6.315 1.00 0.00 C ATOM 253 C LEU A 18 0.994 -0.052 4.800 1.00 0.00 C ATOM 254 O LEU A 18 -0.109 0.162 4.353 1.00 0.00 O ATOM 255 CB LEU A 18 1.617 1.279 6.834 1.00 0.00 C ATOM 256 CG LEU A 18 0.576 2.329 6.422 1.00 0.00 C ATOM 257 CD1 LEU A 18 0.787 2.722 4.958 1.00 0.00 C ATOM 258 CD2 LEU A 18 -0.835 1.762 6.603 1.00 0.00 C ATOM 0 H LEU A 18 2.853 -0.806 7.489 1.00 0.00 H new ATOM 0 HA LEU A 18 0.293 -0.442 6.775 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.706 1.255 7.920 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.595 1.556 6.440 1.00 0.00 H new ATOM 0 HG LEU A 18 0.692 3.211 7.052 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.045 3.467 4.671 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.787 3.138 4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.679 1.841 4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.569 2.512 6.309 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.953 0.875 5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.988 1.495 7.649 1.00 0.00 H new ATOM 270 N GLU A 19 2.012 -0.233 4.004 1.00 0.00 N ATOM 271 CA GLU A 19 1.809 -0.179 2.526 1.00 0.00 C ATOM 272 C GLU A 19 0.838 -1.279 2.099 1.00 0.00 C ATOM 273 O GLU A 19 -0.239 -1.013 1.605 1.00 0.00 O ATOM 274 CB GLU A 19 3.145 -0.376 1.811 1.00 0.00 C ATOM 275 CG GLU A 19 3.180 0.501 0.557 1.00 0.00 C ATOM 276 CD GLU A 19 4.313 0.040 -0.361 1.00 0.00 C ATOM 277 OE1 GLU A 19 4.216 -1.058 -0.885 1.00 0.00 O ATOM 278 OE2 GLU A 19 5.258 0.794 -0.527 1.00 0.00 O ATOM 0 H GLU A 19 2.968 -0.415 4.308 1.00 0.00 H new ATOM 0 HA GLU A 19 1.397 0.794 2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.969 -0.114 2.475 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.275 -1.424 1.540 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.226 0.441 0.032 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.326 1.545 0.835 1.00 0.00 H new ATOM 285 N ASP A 20 1.207 -2.514 2.286 1.00 0.00 N ATOM 286 CA ASP A 20 0.299 -3.629 1.894 1.00 0.00 C ATOM 287 C ASP A 20 -1.082 -3.379 2.502 1.00 0.00 C ATOM 288 O ASP A 20 -2.084 -3.873 2.025 1.00 0.00 O ATOM 289 CB ASP A 20 0.856 -4.955 2.417 1.00 0.00 C ATOM 290 CG ASP A 20 1.346 -5.802 1.242 1.00 0.00 C ATOM 291 OD1 ASP A 20 0.527 -6.158 0.411 1.00 0.00 O ATOM 292 OD2 ASP A 20 2.533 -6.081 1.193 1.00 0.00 O ATOM 0 H ASP A 20 2.097 -2.801 2.693 1.00 0.00 H new ATOM 0 HA ASP A 20 0.223 -3.678 0.808 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.675 -4.769 3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.086 -5.492 2.970 1.00 0.00 H new ATOM 297 N LYS A 21 -1.135 -2.604 3.549 1.00 0.00 N ATOM 298 CA LYS A 21 -2.442 -2.301 4.198 1.00 0.00 C ATOM 299 C LYS A 21 -3.202 -1.300 3.331 1.00 0.00 C ATOM 300 O LYS A 21 -4.390 -1.423 3.106 1.00 0.00 O ATOM 301 CB LYS A 21 -2.193 -1.693 5.581 1.00 0.00 C ATOM 302 CG LYS A 21 -3.489 -1.721 6.394 1.00 0.00 C ATOM 303 CD LYS A 21 -3.409 -2.831 7.444 1.00 0.00 C ATOM 304 CE LYS A 21 -4.138 -2.386 8.714 1.00 0.00 C ATOM 305 NZ LYS A 21 -3.353 -1.314 9.388 1.00 0.00 N ATOM 0 H LYS A 21 -0.325 -2.165 3.986 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.025 -3.215 4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.414 -2.251 6.100 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.837 -0.668 5.480 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.647 -0.758 6.879 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.341 -1.890 5.735 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.857 -3.746 7.056 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.367 -3.058 7.670 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.134 -2.020 8.465 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.269 -3.233 9.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.542 -1.336 10.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.338 -1.469 9.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.630 -0.388 9.005 1.00 0.00 H new ATOM 319 N ALA A 22 -2.513 -0.314 2.836 1.00 0.00 N ATOM 320 CA ALA A 22 -3.164 0.704 1.970 1.00 0.00 C ATOM 321 C ALA A 22 -3.815 -0.005 0.789 1.00 0.00 C ATOM 322 O ALA A 22 -4.952 0.248 0.445 1.00 0.00 O ATOM 323 CB ALA A 22 -2.105 1.687 1.465 1.00 0.00 C ATOM 0 H ALA A 22 -1.516 -0.168 2.996 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.920 1.251 2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.577 2.436 0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.631 2.179 2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.352 1.147 0.891 1.00 0.00 H new ATOM 329 N TRP A 23 -3.105 -0.908 0.177 1.00 0.00 N ATOM 330 CA TRP A 23 -3.665 -1.653 -0.959 1.00 0.00 C ATOM 331 C TRP A 23 -4.798 -2.539 -0.445 1.00 0.00 C ATOM 332 O TRP A 23 -5.781 -2.771 -1.121 1.00 0.00 O ATOM 333 CB TRP A 23 -2.552 -2.509 -1.539 1.00 0.00 C ATOM 334 CG TRP A 23 -2.138 -1.961 -2.859 1.00 0.00 C ATOM 335 CD1 TRP A 23 -1.143 -1.068 -3.054 1.00 0.00 C ATOM 336 CD2 TRP A 23 -2.695 -2.250 -4.164 1.00 0.00 C ATOM 337 NE1 TRP A 23 -1.051 -0.795 -4.408 1.00 0.00 N ATOM 338 CE2 TRP A 23 -1.992 -1.502 -5.134 1.00 0.00 C ATOM 339 CE3 TRP A 23 -3.734 -3.085 -4.588 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -2.313 -1.583 -6.490 1.00 0.00 C ATOM 341 CZ3 TRP A 23 -4.065 -3.173 -5.950 1.00 0.00 C ATOM 342 CH2 TRP A 23 -3.354 -2.423 -6.900 1.00 0.00 C ATOM 0 H TRP A 23 -2.148 -1.158 0.426 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.056 -0.983 -1.725 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.701 -2.527 -0.858 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.892 -3.538 -1.652 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.522 -0.638 -2.282 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.374 -0.153 -4.819 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.285 -3.666 -3.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.763 -1.003 -7.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.869 -3.820 -6.268 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.610 -2.494 -7.947 1.00 0.00 H new ATOM 353 N GLU A 24 -4.669 -3.023 0.762 1.00 0.00 N ATOM 354 CA GLU A 24 -5.732 -3.878 1.345 1.00 0.00 C ATOM 355 C GLU A 24 -7.021 -3.063 1.429 1.00 0.00 C ATOM 356 O GLU A 24 -8.114 -3.593 1.371 1.00 0.00 O ATOM 357 CB GLU A 24 -5.311 -4.313 2.745 1.00 0.00 C ATOM 358 CG GLU A 24 -6.369 -5.247 3.334 1.00 0.00 C ATOM 359 CD GLU A 24 -6.198 -6.648 2.743 1.00 0.00 C ATOM 360 OE1 GLU A 24 -5.247 -7.315 3.117 1.00 0.00 O ATOM 361 OE2 GLU A 24 -7.021 -7.030 1.927 1.00 0.00 O ATOM 0 H GLU A 24 -3.866 -2.859 1.369 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.891 -4.760 0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.347 -4.820 2.704 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.186 -3.440 3.385 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.273 -5.284 4.419 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.367 -4.868 3.115 1.00 0.00 H new ATOM 368 N VAL A 25 -6.893 -1.772 1.559 1.00 0.00 N ATOM 369 CA VAL A 25 -8.096 -0.899 1.642 1.00 0.00 C ATOM 370 C VAL A 25 -8.759 -0.852 0.270 1.00 0.00 C ATOM 371 O VAL A 25 -9.966 -0.806 0.153 1.00 0.00 O ATOM 372 CB VAL A 25 -7.654 0.506 2.090 1.00 0.00 C ATOM 373 CG1 VAL A 25 -8.461 1.602 1.376 1.00 0.00 C ATOM 374 CG2 VAL A 25 -7.850 0.640 3.601 1.00 0.00 C ATOM 0 H VAL A 25 -6.000 -1.281 1.612 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.814 -1.287 2.365 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.603 0.631 1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.124 2.581 1.715 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.313 1.520 0.299 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.520 1.483 1.607 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.538 1.634 3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.902 0.493 3.846 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.250 -0.112 4.114 1.00 0.00 H new ATOM 384 N ILE A 26 -7.979 -0.876 -0.768 1.00 0.00 N ATOM 385 CA ILE A 26 -8.569 -0.851 -2.124 1.00 0.00 C ATOM 386 C ILE A 26 -9.433 -2.095 -2.297 1.00 0.00 C ATOM 387 O ILE A 26 -10.228 -2.192 -3.205 1.00 0.00 O ATOM 388 CB ILE A 26 -7.452 -0.855 -3.158 1.00 0.00 C ATOM 389 CG1 ILE A 26 -6.536 0.332 -2.889 1.00 0.00 C ATOM 390 CG2 ILE A 26 -8.046 -0.737 -4.561 1.00 0.00 C ATOM 391 CD1 ILE A 26 -5.181 0.088 -3.551 1.00 0.00 C ATOM 0 H ILE A 26 -6.960 -0.912 -0.734 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.176 0.045 -2.257 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.888 -1.785 -3.091 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.984 1.246 -3.278 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.409 0.471 -1.815 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.243 -0.740 -5.298 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -8.712 -1.580 -4.746 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.608 0.194 -4.641 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.524 0.937 -3.359 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.733 -0.817 -3.141 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.317 -0.030 -4.626 1.00 0.00 H new ATOM 403 N ASN A 27 -9.270 -3.056 -1.429 1.00 0.00 N ATOM 404 CA ASN A 27 -10.070 -4.302 -1.542 1.00 0.00 C ATOM 405 C ASN A 27 -11.355 -4.190 -0.718 1.00 0.00 C ATOM 406 O ASN A 27 -12.320 -4.880 -0.983 1.00 0.00 O ATOM 407 CB ASN A 27 -9.243 -5.488 -1.041 1.00 0.00 C ATOM 408 CG ASN A 27 -8.913 -6.413 -2.214 1.00 0.00 C ATOM 409 OD1 ASN A 27 -9.030 -6.025 -3.359 1.00 0.00 O ATOM 410 ND2 ASN A 27 -8.502 -7.628 -1.974 1.00 0.00 N ATOM 0 H ASN A 27 -8.616 -3.029 -0.647 1.00 0.00 H new ATOM 0 HA ASN A 27 -10.336 -4.454 -2.588 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.324 -5.133 -0.575 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.797 -6.035 -0.278 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.279 -8.253 -2.748 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.404 -7.953 -1.012 1.00 0.00 H new ATOM 417 N ARG A 28 -11.402 -3.331 0.268 1.00 0.00 N ATOM 418 CA ARG A 28 -12.650 -3.212 1.054 1.00 0.00 C ATOM 419 C ARG A 28 -13.480 -2.068 0.468 1.00 0.00 C ATOM 420 O ARG A 28 -14.657 -1.927 0.734 1.00 0.00 O ATOM 421 CB ARG A 28 -12.303 -2.921 2.517 1.00 0.00 C ATOM 422 CG ARG A 28 -12.315 -1.416 2.747 1.00 0.00 C ATOM 423 CD ARG A 28 -11.896 -1.105 4.180 1.00 0.00 C ATOM 424 NE ARG A 28 -10.490 -0.697 4.121 1.00 0.00 N ATOM 425 CZ ARG A 28 -9.767 -0.632 5.205 1.00 0.00 C ATOM 426 NH1 ARG A 28 -9.764 0.457 5.924 1.00 0.00 N ATOM 427 NH2 ARG A 28 -9.047 -1.657 5.571 1.00 0.00 N ATOM 0 H ARG A 28 -10.638 -2.718 0.554 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.221 -4.140 1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -13.022 -3.407 3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.322 -3.330 2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -11.637 -0.927 2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.312 -1.018 2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -12.513 -0.312 4.601 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -12.020 -1.979 4.819 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.071 -0.461 3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.327 1.258 5.639 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.198 0.507 6.771 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.050 -2.509 5.010 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.482 -1.607 6.418 1.00 0.00 H new ATOM 441 N ILE A 29 -12.843 -1.227 -0.294 1.00 0.00 N ATOM 442 CA ILE A 29 -13.536 -0.053 -0.874 1.00 0.00 C ATOM 443 C ILE A 29 -13.845 -0.295 -2.355 1.00 0.00 C ATOM 444 O ILE A 29 -14.765 0.252 -2.922 1.00 0.00 O ATOM 445 CB ILE A 29 -12.589 1.136 -0.744 1.00 0.00 C ATOM 446 CG1 ILE A 29 -12.588 1.629 0.704 1.00 0.00 C ATOM 447 CG2 ILE A 29 -13.029 2.267 -1.666 1.00 0.00 C ATOM 448 CD1 ILE A 29 -11.370 2.523 0.939 1.00 0.00 C ATOM 0 H ILE A 29 -11.857 -1.307 -0.542 1.00 0.00 H new ATOM 0 HA ILE A 29 -14.477 0.128 -0.354 1.00 0.00 H new ATOM 0 HB ILE A 29 -11.585 0.821 -1.027 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.504 2.183 0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.567 0.781 1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.344 3.108 -1.562 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.022 1.918 -2.699 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.037 2.584 -1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.370 2.874 1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.459 1.955 0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.411 3.379 0.265 1.00 0.00 H new ATOM 460 N LYS A 30 -13.056 -1.091 -2.982 1.00 0.00 N ATOM 461 CA LYS A 30 -13.256 -1.367 -4.434 1.00 0.00 C ATOM 462 C LYS A 30 -14.415 -2.335 -4.628 1.00 0.00 C ATOM 463 O LYS A 30 -15.321 -2.091 -5.401 1.00 0.00 O ATOM 464 CB LYS A 30 -11.986 -1.981 -5.023 1.00 0.00 C ATOM 465 CG LYS A 30 -12.188 -2.235 -6.518 1.00 0.00 C ATOM 466 CD LYS A 30 -12.870 -3.591 -6.718 1.00 0.00 C ATOM 467 CE LYS A 30 -12.206 -4.329 -7.881 1.00 0.00 C ATOM 468 NZ LYS A 30 -13.243 -4.717 -8.880 1.00 0.00 N ATOM 0 H LYS A 30 -12.266 -1.576 -2.557 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.480 -0.429 -4.941 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.140 -1.311 -4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.751 -2.915 -4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.796 -1.442 -6.953 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.228 -2.219 -7.033 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.796 -4.185 -5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.931 -3.450 -6.922 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.455 -3.692 -8.349 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.688 -5.216 -7.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.792 -5.219 -9.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.944 -5.340 -8.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.718 -3.863 -9.237 1.00 0.00 H new