USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0354 K(o=-0.035,f=-0.69) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.043 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.822 K(o=-0.82,f=-1.9!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 13.840 -1.200 -1.080 1.00 0.00 N ATOM 141 CA LEU A 11 12.476 -1.650 -0.702 1.00 0.00 C ATOM 142 C LEU A 11 11.729 -0.524 0.019 1.00 0.00 C ATOM 143 O LEU A 11 10.544 -0.341 -0.170 1.00 0.00 O ATOM 144 CB LEU A 11 12.601 -2.859 0.220 1.00 0.00 C ATOM 145 CG LEU A 11 11.215 -3.321 0.649 1.00 0.00 C ATOM 146 CD1 LEU A 11 11.064 -4.808 0.334 1.00 0.00 C ATOM 147 CD2 LEU A 11 11.055 -3.095 2.151 1.00 0.00 C ATOM 0 HA LEU A 11 11.916 -1.918 -1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.122 -3.667 -0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.196 -2.601 1.096 1.00 0.00 H new ATOM 0 HG LEU A 11 10.451 -2.757 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.073 -5.146 0.639 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.188 -4.967 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.823 -5.373 0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.064 -3.424 2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.813 -3.665 2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.173 -2.035 2.374 1.00 0.00 H new ATOM 159 N LYS A 12 12.402 0.232 0.844 1.00 0.00 N ATOM 160 CA LYS A 12 11.708 1.338 1.561 1.00 0.00 C ATOM 161 C LYS A 12 10.947 2.190 0.547 1.00 0.00 C ATOM 162 O LYS A 12 9.842 2.633 0.794 1.00 0.00 O ATOM 163 CB LYS A 12 12.738 2.203 2.289 1.00 0.00 C ATOM 164 CG LYS A 12 12.040 3.413 2.913 1.00 0.00 C ATOM 165 CD LYS A 12 12.804 3.855 4.163 1.00 0.00 C ATOM 166 CE LYS A 12 12.975 5.375 4.146 1.00 0.00 C ATOM 167 NZ LYS A 12 11.823 6.012 4.844 1.00 0.00 N ATOM 0 H LYS A 12 13.396 0.132 1.051 1.00 0.00 H new ATOM 0 HA LYS A 12 11.011 0.924 2.289 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.237 1.619 3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 12 13.508 2.534 1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.994 4.231 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.012 3.159 3.173 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.264 3.549 5.059 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.779 3.369 4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.909 5.652 4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.035 5.734 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.939 7.045 4.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.939 5.757 4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.786 5.678 5.828 1.00 0.00 H new ATOM 181 N GLU A 13 11.528 2.414 -0.597 1.00 0.00 N ATOM 182 CA GLU A 13 10.842 3.228 -1.637 1.00 0.00 C ATOM 183 C GLU A 13 9.685 2.417 -2.226 1.00 0.00 C ATOM 184 O GLU A 13 8.671 2.958 -2.619 1.00 0.00 O ATOM 185 CB GLU A 13 11.835 3.579 -2.748 1.00 0.00 C ATOM 186 CG GLU A 13 11.279 4.733 -3.584 1.00 0.00 C ATOM 187 CD GLU A 13 11.955 4.741 -4.956 1.00 0.00 C ATOM 188 OE1 GLU A 13 11.554 3.953 -5.797 1.00 0.00 O ATOM 189 OE2 GLU A 13 12.861 5.537 -5.144 1.00 0.00 O ATOM 0 H GLU A 13 12.451 2.067 -0.857 1.00 0.00 H new ATOM 0 HA GLU A 13 10.459 4.146 -1.191 1.00 0.00 H new ATOM 0 HB2 GLU A 13 12.796 3.859 -2.316 1.00 0.00 H new ATOM 0 HB3 GLU A 13 12.011 2.709 -3.381 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.200 4.626 -3.699 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.453 5.681 -3.076 1.00 0.00 H new ATOM 196 N PHE A 14 9.833 1.121 -2.293 1.00 0.00 N ATOM 197 CA PHE A 14 8.748 0.272 -2.859 1.00 0.00 C ATOM 198 C PHE A 14 7.496 0.377 -1.986 1.00 0.00 C ATOM 199 O PHE A 14 6.389 0.459 -2.480 1.00 0.00 O ATOM 200 CB PHE A 14 9.211 -1.185 -2.910 1.00 0.00 C ATOM 201 CG PHE A 14 8.137 -2.032 -3.550 1.00 0.00 C ATOM 202 CD1 PHE A 14 7.551 -1.627 -4.756 1.00 0.00 C ATOM 203 CD2 PHE A 14 7.727 -3.222 -2.938 1.00 0.00 C ATOM 204 CE1 PHE A 14 6.555 -2.412 -5.348 1.00 0.00 C ATOM 205 CE2 PHE A 14 6.731 -4.007 -3.531 1.00 0.00 C ATOM 206 CZ PHE A 14 6.145 -3.602 -4.736 1.00 0.00 C ATOM 0 H PHE A 14 10.661 0.614 -1.979 1.00 0.00 H new ATOM 0 HA PHE A 14 8.514 0.617 -3.866 1.00 0.00 H new ATOM 0 HB2 PHE A 14 10.138 -1.264 -3.478 1.00 0.00 H new ATOM 0 HB3 PHE A 14 9.422 -1.546 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.868 -0.709 -5.229 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.179 -3.535 -2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.103 -2.099 -6.278 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.415 -4.925 -3.059 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.377 -4.208 -5.193 1.00 0.00 H new ATOM 216 N GLY A 15 7.661 0.378 -0.693 1.00 0.00 N ATOM 217 CA GLY A 15 6.480 0.482 0.209 1.00 0.00 C ATOM 218 C GLY A 15 6.085 1.952 0.352 1.00 0.00 C ATOM 219 O GLY A 15 5.209 2.303 1.117 1.00 0.00 O ATOM 0 H GLY A 15 8.563 0.311 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.647 -0.093 -0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.715 0.059 1.186 1.00 0.00 H new ATOM 223 N ASN A 16 6.740 2.814 -0.373 1.00 0.00 N ATOM 224 CA ASN A 16 6.432 4.259 -0.291 1.00 0.00 C ATOM 225 C ASN A 16 5.544 4.672 -1.470 1.00 0.00 C ATOM 226 O ASN A 16 4.454 5.175 -1.292 1.00 0.00 O ATOM 227 CB ASN A 16 7.747 5.032 -0.343 1.00 0.00 C ATOM 228 CG ASN A 16 7.527 6.460 0.158 1.00 0.00 C ATOM 229 OD1 ASN A 16 6.878 6.671 1.164 1.00 0.00 O ATOM 230 ND2 ASN A 16 8.043 7.458 -0.505 1.00 0.00 N ATOM 0 H ASN A 16 7.485 2.571 -1.026 1.00 0.00 H new ATOM 0 HA ASN A 16 5.902 4.476 0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.498 4.533 0.270 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.129 5.049 -1.364 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.902 8.414 -0.179 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.588 7.282 -1.349 1.00 0.00 H new ATOM 237 N THR A 17 6.010 4.470 -2.672 1.00 0.00 N ATOM 238 CA THR A 17 5.209 4.851 -3.870 1.00 0.00 C ATOM 239 C THR A 17 3.874 4.081 -3.876 1.00 0.00 C ATOM 240 O THR A 17 3.169 4.071 -2.888 1.00 0.00 O ATOM 241 CB THR A 17 6.040 4.543 -5.124 1.00 0.00 C ATOM 242 OG1 THR A 17 5.360 5.015 -6.279 1.00 0.00 O ATOM 243 CG2 THR A 17 6.275 3.034 -5.233 1.00 0.00 C ATOM 0 H THR A 17 6.918 4.054 -2.877 1.00 0.00 H new ATOM 0 HA THR A 17 4.973 5.915 -3.851 1.00 0.00 H new ATOM 0 HB THR A 17 7.004 5.047 -5.049 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.894 4.818 -7.077 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.865 2.821 -6.124 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.811 2.685 -4.351 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.316 2.520 -5.301 1.00 0.00 H new ATOM 251 N LEU A 18 3.522 3.464 -4.983 1.00 0.00 N ATOM 252 CA LEU A 18 2.236 2.702 -5.094 1.00 0.00 C ATOM 253 C LEU A 18 1.732 2.232 -3.724 1.00 0.00 C ATOM 254 O LEU A 18 0.564 2.322 -3.438 1.00 0.00 O ATOM 255 CB LEU A 18 2.466 1.486 -5.998 1.00 0.00 C ATOM 256 CG LEU A 18 1.291 0.513 -5.874 1.00 0.00 C ATOM 257 CD1 LEU A 18 1.190 -0.330 -7.146 1.00 0.00 C ATOM 258 CD2 LEU A 18 1.517 -0.406 -4.672 1.00 0.00 C ATOM 0 H LEU A 18 4.087 3.458 -5.832 1.00 0.00 H new ATOM 0 HA LEU A 18 1.478 3.362 -5.515 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.575 1.808 -7.034 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.394 0.986 -5.720 1.00 0.00 H new ATOM 0 HG LEU A 18 0.367 1.075 -5.736 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.353 -1.023 -7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.031 0.323 -8.004 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.114 -0.892 -7.284 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.681 -1.100 -4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.441 -0.967 -4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.590 0.193 -3.764 1.00 0.00 H new ATOM 270 N GLU A 19 2.589 1.725 -2.881 1.00 0.00 N ATOM 271 CA GLU A 19 2.121 1.250 -1.541 1.00 0.00 C ATOM 272 C GLU A 19 1.238 2.312 -0.882 1.00 0.00 C ATOM 273 O GLU A 19 0.054 2.118 -0.696 1.00 0.00 O ATOM 274 CB GLU A 19 3.327 0.971 -0.645 1.00 0.00 C ATOM 275 CG GLU A 19 2.992 -0.174 0.312 1.00 0.00 C ATOM 276 CD GLU A 19 4.018 -0.211 1.446 1.00 0.00 C ATOM 277 OE1 GLU A 19 3.974 0.670 2.289 1.00 0.00 O ATOM 278 OE2 GLU A 19 4.831 -1.121 1.453 1.00 0.00 O ATOM 0 H GLU A 19 3.588 1.618 -3.057 1.00 0.00 H new ATOM 0 HA GLU A 19 1.542 0.336 -1.675 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.193 0.710 -1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.591 1.866 -0.081 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.990 -0.040 0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.994 -1.123 -0.225 1.00 0.00 H new ATOM 285 N ASP A 20 1.802 3.428 -0.517 1.00 0.00 N ATOM 286 CA ASP A 20 0.985 4.493 0.135 1.00 0.00 C ATOM 287 C ASP A 20 -0.302 4.698 -0.665 1.00 0.00 C ATOM 288 O ASP A 20 -1.322 5.094 -0.137 1.00 0.00 O ATOM 289 CB ASP A 20 1.777 5.801 0.169 1.00 0.00 C ATOM 290 CG ASP A 20 1.685 6.419 1.565 1.00 0.00 C ATOM 291 OD1 ASP A 20 0.796 6.031 2.305 1.00 0.00 O ATOM 292 OD2 ASP A 20 2.505 7.269 1.870 1.00 0.00 O ATOM 0 H ASP A 20 2.790 3.651 -0.640 1.00 0.00 H new ATOM 0 HA ASP A 20 0.742 4.193 1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.819 5.614 -0.089 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.384 6.495 -0.574 1.00 0.00 H new ATOM 297 N LYS A 21 -0.256 4.424 -1.937 1.00 0.00 N ATOM 298 CA LYS A 21 -1.470 4.591 -2.789 1.00 0.00 C ATOM 299 C LYS A 21 -2.494 3.518 -2.418 1.00 0.00 C ATOM 300 O LYS A 21 -3.666 3.790 -2.248 1.00 0.00 O ATOM 301 CB LYS A 21 -1.082 4.449 -4.266 1.00 0.00 C ATOM 302 CG LYS A 21 -2.235 4.937 -5.147 1.00 0.00 C ATOM 303 CD LYS A 21 -1.860 6.276 -5.784 1.00 0.00 C ATOM 304 CE LYS A 21 -3.080 6.861 -6.497 1.00 0.00 C ATOM 305 NZ LYS A 21 -3.044 6.478 -7.937 1.00 0.00 N ATOM 0 H LYS A 21 0.573 4.090 -2.428 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.902 5.578 -2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.182 5.028 -4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.852 3.408 -4.494 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.451 4.201 -5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.141 5.047 -4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.506 6.968 -5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.043 6.138 -6.492 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.996 6.493 -6.035 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.087 7.947 -6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.873 6.875 -8.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.176 6.849 -8.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.057 5.441 -8.021 1.00 0.00 H new ATOM 319 N ALA A 22 -2.051 2.304 -2.277 1.00 0.00 N ATOM 320 CA ALA A 22 -2.972 1.200 -1.902 1.00 0.00 C ATOM 321 C ALA A 22 -3.712 1.596 -0.630 1.00 0.00 C ATOM 322 O ALA A 22 -4.913 1.443 -0.520 1.00 0.00 O ATOM 323 CB ALA A 22 -2.155 -0.071 -1.653 1.00 0.00 C ATOM 0 H ALA A 22 -1.078 2.026 -2.407 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.689 1.014 -2.702 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.825 -0.886 -1.377 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.612 -0.338 -2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.446 0.105 -0.844 1.00 0.00 H new ATOM 329 N TRP A 23 -3.004 2.123 0.327 1.00 0.00 N ATOM 330 CA TRP A 23 -3.642 2.552 1.578 1.00 0.00 C ATOM 331 C TRP A 23 -4.549 3.743 1.274 1.00 0.00 C ATOM 332 O TRP A 23 -5.587 3.923 1.880 1.00 0.00 O ATOM 333 CB TRP A 23 -2.539 2.965 2.538 1.00 0.00 C ATOM 334 CG TRP A 23 -2.426 1.958 3.629 1.00 0.00 C ATOM 335 CD1 TRP A 23 -1.611 0.881 3.611 1.00 0.00 C ATOM 336 CD2 TRP A 23 -3.138 1.917 4.888 1.00 0.00 C ATOM 337 NE1 TRP A 23 -1.779 0.179 4.793 1.00 0.00 N ATOM 338 CE2 TRP A 23 -2.713 0.782 5.614 1.00 0.00 C ATOM 339 CE3 TRP A 23 -4.103 2.753 5.460 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -3.234 0.487 6.875 1.00 0.00 C ATOM 341 CZ3 TRP A 23 -4.633 2.464 6.729 1.00 0.00 C ATOM 342 CH2 TRP A 23 -4.198 1.332 7.435 1.00 0.00 C ATOM 0 H TRP A 23 -1.996 2.273 0.285 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.238 1.753 2.019 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.591 3.048 2.006 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.756 3.948 2.957 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.940 0.612 2.809 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.276 -0.677 5.028 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.443 3.626 4.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.896 -0.386 7.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.378 3.115 7.162 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.607 1.113 8.410 1.00 0.00 H new ATOM 353 N GLU A 24 -4.164 4.549 0.322 1.00 0.00 N ATOM 354 CA GLU A 24 -4.995 5.720 -0.050 1.00 0.00 C ATOM 355 C GLU A 24 -6.322 5.219 -0.616 1.00 0.00 C ATOM 356 O GLU A 24 -7.322 5.909 -0.599 1.00 0.00 O ATOM 357 CB GLU A 24 -4.262 6.534 -1.112 1.00 0.00 C ATOM 358 CG GLU A 24 -5.063 7.796 -1.437 1.00 0.00 C ATOM 359 CD GLU A 24 -6.015 7.511 -2.600 1.00 0.00 C ATOM 360 OE1 GLU A 24 -5.633 6.757 -3.480 1.00 0.00 O ATOM 361 OE2 GLU A 24 -7.109 8.050 -2.590 1.00 0.00 O ATOM 0 H GLU A 24 -3.303 4.442 -0.215 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.179 6.345 0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.268 6.804 -0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.126 5.936 -2.013 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.627 8.117 -0.561 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.388 8.611 -1.697 1.00 0.00 H new ATOM 368 N VAL A 25 -6.333 4.013 -1.116 1.00 0.00 N ATOM 369 CA VAL A 25 -7.579 3.445 -1.685 1.00 0.00 C ATOM 370 C VAL A 25 -8.475 2.966 -0.542 1.00 0.00 C ATOM 371 O VAL A 25 -9.681 2.899 -0.671 1.00 0.00 O ATOM 372 CB VAL A 25 -7.206 2.274 -2.600 1.00 0.00 C ATOM 373 CG1 VAL A 25 -8.404 1.343 -2.778 1.00 0.00 C ATOM 374 CG2 VAL A 25 -6.778 2.815 -3.966 1.00 0.00 C ATOM 0 H VAL A 25 -5.522 3.395 -1.153 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.118 4.196 -2.263 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.386 1.716 -2.148 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.127 0.515 -3.430 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.710 0.954 -1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.231 1.895 -3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.512 1.984 -4.619 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.601 3.376 -4.409 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.916 3.471 -3.844 1.00 0.00 H new ATOM 384 N ILE A 26 -7.895 2.640 0.577 1.00 0.00 N ATOM 385 CA ILE A 26 -8.713 2.180 1.727 1.00 0.00 C ATOM 386 C ILE A 26 -9.649 3.310 2.147 1.00 0.00 C ATOM 387 O ILE A 26 -10.638 3.098 2.816 1.00 0.00 O ATOM 388 CB ILE A 26 -7.795 1.823 2.890 1.00 0.00 C ATOM 389 CG1 ILE A 26 -6.873 0.684 2.464 1.00 0.00 C ATOM 390 CG2 ILE A 26 -8.632 1.381 4.091 1.00 0.00 C ATOM 391 CD1 ILE A 26 -5.686 0.612 3.422 1.00 0.00 C ATOM 0 H ILE A 26 -6.889 2.673 0.744 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.294 1.302 1.444 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.202 2.694 3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.417 -0.261 2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.523 0.846 1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.972 1.127 4.920 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.295 2.192 4.391 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.226 0.508 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.025 -0.201 3.121 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.139 1.554 3.395 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.046 0.431 4.435 1.00 0.00 H new ATOM 403 N ASN A 27 -9.335 4.515 1.757 1.00 0.00 N ATOM 404 CA ASN A 27 -10.199 5.671 2.127 1.00 0.00 C ATOM 405 C ASN A 27 -11.286 5.859 1.066 1.00 0.00 C ATOM 406 O ASN A 27 -12.314 6.456 1.318 1.00 0.00 O ATOM 407 CB ASN A 27 -9.346 6.939 2.214 1.00 0.00 C ATOM 408 CG ASN A 27 -10.187 8.083 2.781 1.00 0.00 C ATOM 409 OD1 ASN A 27 -11.119 8.538 2.148 1.00 0.00 O ATOM 410 ND2 ASN A 27 -9.896 8.572 3.955 1.00 0.00 N ATOM 0 H ASN A 27 -8.515 4.749 1.197 1.00 0.00 H new ATOM 0 HA ASN A 27 -10.665 5.480 3.093 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.478 6.763 2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.970 7.205 1.226 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.451 9.336 4.341 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.114 8.190 4.487 1.00 0.00 H new ATOM 417 N ARG A 28 -11.074 5.349 -0.117 1.00 0.00 N ATOM 418 CA ARG A 28 -12.106 5.496 -1.183 1.00 0.00 C ATOM 419 C ARG A 28 -13.037 4.286 -1.139 1.00 0.00 C ATOM 420 O ARG A 28 -14.122 4.296 -1.686 1.00 0.00 O ATOM 421 CB ARG A 28 -11.430 5.573 -2.556 1.00 0.00 C ATOM 422 CG ARG A 28 -10.853 4.202 -2.931 1.00 0.00 C ATOM 423 CD ARG A 28 -11.402 3.769 -4.293 1.00 0.00 C ATOM 424 NE ARG A 28 -12.878 3.627 -4.202 1.00 0.00 N ATOM 425 CZ ARG A 28 -13.485 2.667 -4.845 1.00 0.00 C ATOM 426 NH1 ARG A 28 -12.949 1.478 -4.901 1.00 0.00 N ATOM 427 NH2 ARG A 28 -14.626 2.897 -5.434 1.00 0.00 N ATOM 0 H ARG A 28 -10.234 4.839 -0.391 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.676 6.410 -1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -12.151 5.892 -3.309 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -10.636 6.319 -2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.765 4.251 -2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.115 3.466 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -11.142 4.505 -5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.952 2.824 -4.596 1.00 0.00 H new ATOM 0 HE ARG A 28 -13.418 4.281 -3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.056 1.299 -4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.423 0.728 -5.404 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.043 3.827 -5.392 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.101 2.147 -5.937 1.00 0.00 H new ATOM 441 N ILE A 29 -12.608 3.240 -0.492 1.00 0.00 N ATOM 442 CA ILE A 29 -13.440 2.011 -0.400 1.00 0.00 C ATOM 443 C ILE A 29 -14.019 1.895 1.009 1.00 0.00 C ATOM 444 O ILE A 29 -15.109 1.397 1.210 1.00 0.00 O ATOM 445 CB ILE A 29 -12.550 0.802 -0.682 1.00 0.00 C ATOM 446 CG1 ILE A 29 -12.238 0.745 -2.177 1.00 0.00 C ATOM 447 CG2 ILE A 29 -13.269 -0.480 -0.261 1.00 0.00 C ATOM 448 CD1 ILE A 29 -10.992 -0.113 -2.407 1.00 0.00 C ATOM 0 H ILE A 29 -11.706 3.184 -0.018 1.00 0.00 H new ATOM 0 HA ILE A 29 -14.255 2.055 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 29 -11.623 0.894 -0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.085 0.327 -2.720 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.076 1.751 -2.564 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.630 -1.339 -0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.493 -0.438 0.805 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.198 -0.578 -0.823 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.770 -0.153 -3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.146 0.324 -1.876 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.171 -1.122 -2.035 1.00 0.00 H new ATOM 460 N LYS A 30 -13.284 2.341 1.985 1.00 0.00 N ATOM 461 CA LYS A 30 -13.766 2.252 3.392 1.00 0.00 C ATOM 462 C LYS A 30 -14.922 3.227 3.609 1.00 0.00 C ATOM 463 O LYS A 30 -15.835 2.958 4.364 1.00 0.00 O ATOM 464 CB LYS A 30 -12.625 2.595 4.351 1.00 0.00 C ATOM 465 CG LYS A 30 -13.126 2.513 5.794 1.00 0.00 C ATOM 466 CD LYS A 30 -13.350 1.048 6.174 1.00 0.00 C ATOM 467 CE LYS A 30 -12.983 0.840 7.644 1.00 0.00 C ATOM 468 NZ LYS A 30 -11.711 0.068 7.735 1.00 0.00 N ATOM 0 H LYS A 30 -12.364 2.766 1.870 1.00 0.00 H new ATOM 0 HA LYS A 30 -14.111 1.236 3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.793 1.906 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.249 3.597 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.401 2.968 6.468 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -14.055 3.073 5.900 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -14.391 0.773 6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.743 0.400 5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.872 1.803 8.142 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.782 0.306 8.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.461 -0.073 8.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.832 -0.856 7.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.951 0.595 7.260 1.00 0.00 H new