USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 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= -0.167 K(o=-0.17,f=-2!) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.178 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.849 K(o=-0.85,f=-1.5!) USER MOD Single : A 30 LYS NZ :NH3+ 152:sc= -0.269 (180deg=-1.68!) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 -14.206 -0.005 -1.486 1.00 0.00 N ATOM 141 CA LEU A 11 -12.857 0.612 -1.418 1.00 0.00 C ATOM 142 C LEU A 11 -11.880 -0.318 -0.690 1.00 0.00 C ATOM 143 O LEU A 11 -10.680 -0.211 -0.848 1.00 0.00 O ATOM 144 CB LEU A 11 -12.966 1.933 -0.665 1.00 0.00 C ATOM 145 CG LEU A 11 -11.581 2.545 -0.500 1.00 0.00 C ATOM 146 CD1 LEU A 11 -11.545 3.900 -1.204 1.00 0.00 C ATOM 147 CD2 LEU A 11 -11.293 2.731 0.989 1.00 0.00 C ATOM 0 HA LEU A 11 -12.482 0.782 -2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.615 2.620 -1.208 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.421 1.769 0.312 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.828 1.889 -0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.556 4.343 -1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.762 3.765 -2.264 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.292 4.560 -0.762 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.303 3.169 1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.041 3.393 1.424 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.329 1.764 1.490 1.00 0.00 H new ATOM 159 N LYS A 12 -12.373 -1.230 0.106 1.00 0.00 N ATOM 160 CA LYS A 12 -11.455 -2.153 0.831 1.00 0.00 C ATOM 161 C LYS A 12 -10.514 -2.820 -0.171 1.00 0.00 C ATOM 162 O LYS A 12 -9.326 -2.938 0.057 1.00 0.00 O ATOM 163 CB LYS A 12 -12.272 -3.223 1.557 1.00 0.00 C ATOM 164 CG LYS A 12 -11.327 -4.229 2.216 1.00 0.00 C ATOM 165 CD LYS A 12 -11.878 -4.626 3.587 1.00 0.00 C ATOM 166 CE LYS A 12 -13.225 -5.328 3.412 1.00 0.00 C ATOM 167 NZ LYS A 12 -13.016 -6.804 3.385 1.00 0.00 N ATOM 0 H LYS A 12 -13.367 -1.374 0.284 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.872 -1.589 1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.909 -2.760 2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.929 -3.733 0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.222 -5.112 1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.333 -3.794 2.324 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.175 -5.286 4.096 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.995 -3.742 4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.896 -5.060 4.228 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.701 -5.000 2.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.932 -7.282 3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.390 -7.052 2.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.580 -7.109 4.278 1.00 0.00 H new ATOM 181 N GLU A 13 -11.036 -3.251 -1.283 1.00 0.00 N ATOM 182 CA GLU A 13 -10.178 -3.904 -2.309 1.00 0.00 C ATOM 183 C GLU A 13 -9.261 -2.852 -2.936 1.00 0.00 C ATOM 184 O GLU A 13 -8.180 -3.153 -3.401 1.00 0.00 O ATOM 185 CB GLU A 13 -11.062 -4.521 -3.395 1.00 0.00 C ATOM 186 CG GLU A 13 -10.274 -5.595 -4.146 1.00 0.00 C ATOM 187 CD GLU A 13 -11.035 -5.997 -5.411 1.00 0.00 C ATOM 188 OE1 GLU A 13 -12.107 -5.458 -5.630 1.00 0.00 O ATOM 189 OE2 GLU A 13 -10.532 -6.836 -6.140 1.00 0.00 O ATOM 0 H GLU A 13 -12.024 -3.179 -1.527 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.578 -4.686 -1.844 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -11.955 -4.957 -2.947 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.397 -3.749 -4.088 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.285 -5.219 -4.408 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.125 -6.465 -3.507 1.00 0.00 H new ATOM 196 N PHE A 14 -9.688 -1.617 -2.954 1.00 0.00 N ATOM 197 CA PHE A 14 -8.847 -0.544 -3.553 1.00 0.00 C ATOM 198 C PHE A 14 -7.582 -0.347 -2.715 1.00 0.00 C ATOM 199 O PHE A 14 -6.494 -0.208 -3.239 1.00 0.00 O ATOM 200 CB PHE A 14 -9.638 0.764 -3.594 1.00 0.00 C ATOM 201 CG PHE A 14 -8.783 1.851 -4.201 1.00 0.00 C ATOM 202 CD1 PHE A 14 -8.556 1.873 -5.583 1.00 0.00 C ATOM 203 CD2 PHE A 14 -8.216 2.835 -3.383 1.00 0.00 C ATOM 204 CE1 PHE A 14 -7.763 2.880 -6.146 1.00 0.00 C ATOM 205 CE2 PHE A 14 -7.423 3.842 -3.946 1.00 0.00 C ATOM 206 CZ PHE A 14 -7.197 3.865 -5.327 1.00 0.00 C ATOM 0 H PHE A 14 -10.584 -1.306 -2.579 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.567 -0.833 -4.566 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.548 0.633 -4.180 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.945 1.048 -2.587 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.993 1.113 -6.214 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.390 2.817 -2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.588 2.897 -7.212 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.986 4.601 -3.315 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.586 4.643 -5.761 1.00 0.00 H new ATOM 216 N GLY A 15 -7.715 -0.337 -1.419 1.00 0.00 N ATOM 217 CA GLY A 15 -6.521 -0.155 -0.547 1.00 0.00 C ATOM 218 C GLY A 15 -5.794 -1.492 -0.407 1.00 0.00 C ATOM 219 O GLY A 15 -4.828 -1.615 0.319 1.00 0.00 O ATOM 0 H GLY A 15 -8.600 -0.447 -0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.853 0.593 -0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.824 0.212 0.433 1.00 0.00 H new ATOM 223 N ASN A 16 -6.262 -2.497 -1.091 1.00 0.00 N ATOM 224 CA ASN A 16 -5.625 -3.829 -1.008 1.00 0.00 C ATOM 225 C ASN A 16 -4.695 -4.038 -2.207 1.00 0.00 C ATOM 226 O ASN A 16 -3.511 -4.261 -2.057 1.00 0.00 O ATOM 227 CB ASN A 16 -6.724 -4.888 -1.023 1.00 0.00 C ATOM 228 CG ASN A 16 -6.167 -6.218 -0.512 1.00 0.00 C ATOM 229 OD1 ASN A 16 -5.176 -6.709 -1.017 1.00 0.00 O ATOM 230 ND2 ASN A 16 -6.765 -6.827 0.475 1.00 0.00 N ATOM 0 H ASN A 16 -7.070 -2.446 -1.711 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.039 -3.905 -0.092 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.558 -4.569 -0.399 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.111 -5.010 -2.035 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.401 -7.714 0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.596 -6.416 0.899 1.00 0.00 H new ATOM 237 N THR A 17 -5.229 -3.977 -3.396 1.00 0.00 N ATOM 238 CA THR A 17 -4.399 -4.179 -4.616 1.00 0.00 C ATOM 239 C THR A 17 -3.234 -3.169 -4.648 1.00 0.00 C ATOM 240 O THR A 17 -2.387 -3.175 -3.779 1.00 0.00 O ATOM 241 CB THR A 17 -5.312 -4.036 -5.841 1.00 0.00 C ATOM 242 OG1 THR A 17 -4.544 -4.148 -7.032 1.00 0.00 O ATOM 243 CG2 THR A 17 -6.028 -2.683 -5.801 1.00 0.00 C ATOM 0 H THR A 17 -6.216 -3.794 -3.575 1.00 0.00 H new ATOM 0 HA THR A 17 -3.952 -5.173 -4.616 1.00 0.00 H new ATOM 0 HB THR A 17 -6.058 -4.831 -5.826 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.132 -4.058 -7.810 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.675 -2.588 -6.673 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.629 -2.616 -4.894 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.290 -1.881 -5.807 1.00 0.00 H new ATOM 251 N LEU A 18 -3.174 -2.333 -5.653 1.00 0.00 N ATOM 252 CA LEU A 18 -2.068 -1.335 -5.782 1.00 0.00 C ATOM 253 C LEU A 18 -1.557 -0.874 -4.411 1.00 0.00 C ATOM 254 O LEU A 18 -0.395 -0.574 -4.259 1.00 0.00 O ATOM 255 CB LEU A 18 -2.583 -0.122 -6.562 1.00 0.00 C ATOM 256 CG LEU A 18 -1.567 1.018 -6.476 1.00 0.00 C ATOM 257 CD1 LEU A 18 -1.733 1.941 -7.685 1.00 0.00 C ATOM 258 CD2 LEU A 18 -1.806 1.816 -5.192 1.00 0.00 C ATOM 0 H LEU A 18 -3.861 -2.300 -6.407 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.239 -1.809 -6.307 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.752 -0.393 -7.604 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.542 0.202 -6.157 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.558 0.606 -6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.009 2.754 -7.624 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.566 1.374 -8.601 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.742 2.353 -7.692 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.083 2.629 -5.129 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.815 2.228 -5.202 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.691 1.160 -4.329 1.00 0.00 H new ATOM 270 N GLU A 19 -2.400 -0.802 -3.418 1.00 0.00 N ATOM 271 CA GLU A 19 -1.925 -0.349 -2.076 1.00 0.00 C ATOM 272 C GLU A 19 -0.837 -1.295 -1.565 1.00 0.00 C ATOM 273 O GLU A 19 0.301 -0.907 -1.388 1.00 0.00 O ATOM 274 CB GLU A 19 -3.095 -0.339 -1.092 1.00 0.00 C ATOM 275 CG GLU A 19 -3.226 1.053 -0.470 1.00 0.00 C ATOM 276 CD GLU A 19 -4.256 1.013 0.660 1.00 0.00 C ATOM 277 OE1 GLU A 19 -4.082 0.214 1.565 1.00 0.00 O ATOM 278 OE2 GLU A 19 -5.202 1.782 0.601 1.00 0.00 O ATOM 0 H GLU A 19 -3.391 -1.035 -3.475 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.516 0.658 -2.163 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.018 -0.608 -1.605 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.935 -1.084 -0.312 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.261 1.383 -0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.530 1.774 -1.228 1.00 0.00 H new ATOM 285 N ASP A 20 -1.173 -2.529 -1.323 1.00 0.00 N ATOM 286 CA ASP A 20 -0.147 -3.491 -0.825 1.00 0.00 C ATOM 287 C ASP A 20 1.078 -3.421 -1.736 1.00 0.00 C ATOM 288 O ASP A 20 2.180 -3.752 -1.346 1.00 0.00 O ATOM 289 CB ASP A 20 -0.717 -4.911 -0.843 1.00 0.00 C ATOM 290 CG ASP A 20 -0.542 -5.549 0.536 1.00 0.00 C ATOM 291 OD1 ASP A 20 -0.924 -4.922 1.510 1.00 0.00 O ATOM 292 OD2 ASP A 20 -0.030 -6.655 0.595 1.00 0.00 O ATOM 0 H ASP A 20 -2.109 -2.915 -1.447 1.00 0.00 H new ATOM 0 HA ASP A 20 0.133 -3.234 0.196 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.773 -4.887 -1.113 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.208 -5.509 -1.599 1.00 0.00 H new ATOM 297 N LYS A 21 0.888 -2.983 -2.949 1.00 0.00 N ATOM 298 CA LYS A 21 2.032 -2.874 -3.898 1.00 0.00 C ATOM 299 C LYS A 21 2.896 -1.682 -3.493 1.00 0.00 C ATOM 300 O LYS A 21 4.109 -1.754 -3.468 1.00 0.00 O ATOM 301 CB LYS A 21 1.497 -2.661 -5.318 1.00 0.00 C ATOM 302 CG LYS A 21 2.620 -2.900 -6.330 1.00 0.00 C ATOM 303 CD LYS A 21 2.060 -2.787 -7.749 1.00 0.00 C ATOM 304 CE LYS A 21 2.228 -4.125 -8.472 1.00 0.00 C ATOM 305 NZ LYS A 21 0.910 -4.816 -8.551 1.00 0.00 N ATOM 0 H LYS A 21 -0.015 -2.694 -3.326 1.00 0.00 H new ATOM 0 HA LYS A 21 2.626 -3.787 -3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.668 -3.342 -5.511 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.108 -1.648 -5.423 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.417 -2.172 -6.183 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.057 -3.887 -6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.006 -2.510 -7.715 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.579 -1.999 -8.295 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.626 -3.962 -9.474 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.947 -4.749 -7.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.024 -5.726 -9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.548 -4.984 -7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.237 -4.221 -9.075 1.00 0.00 H new ATOM 319 N ALA A 22 2.270 -0.591 -3.164 1.00 0.00 N ATOM 320 CA ALA A 22 3.026 0.616 -2.740 1.00 0.00 C ATOM 321 C ALA A 22 3.910 0.243 -1.556 1.00 0.00 C ATOM 322 O ALA A 22 5.084 0.553 -1.518 1.00 0.00 O ATOM 323 CB ALA A 22 2.037 1.709 -2.326 1.00 0.00 C ATOM 0 H ALA A 22 1.256 -0.482 -3.171 1.00 0.00 H new ATOM 0 HA ALA A 22 3.644 0.985 -3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.586 2.597 -2.014 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.395 1.958 -3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.425 1.351 -1.498 1.00 0.00 H new ATOM 329 N TRP A 23 3.355 -0.441 -0.599 1.00 0.00 N ATOM 330 CA TRP A 23 4.141 -0.862 0.569 1.00 0.00 C ATOM 331 C TRP A 23 5.168 -1.895 0.111 1.00 0.00 C ATOM 332 O TRP A 23 6.265 -1.974 0.626 1.00 0.00 O ATOM 333 CB TRP A 23 3.179 -1.486 1.567 1.00 0.00 C ATOM 334 CG TRP A 23 3.016 -0.579 2.735 1.00 0.00 C ATOM 335 CD1 TRP A 23 2.062 0.370 2.855 1.00 0.00 C ATOM 336 CD2 TRP A 23 3.814 -0.518 3.941 1.00 0.00 C ATOM 337 NE1 TRP A 23 2.225 1.011 4.073 1.00 0.00 N ATOM 338 CE2 TRP A 23 3.297 0.495 4.779 1.00 0.00 C ATOM 339 CE3 TRP A 23 4.926 -1.244 4.379 1.00 0.00 C ATOM 340 CZ2 TRP A 23 3.871 0.778 6.018 1.00 0.00 C ATOM 341 CZ3 TRP A 23 5.511 -0.965 5.625 1.00 0.00 C ATOM 342 CH2 TRP A 23 4.983 0.045 6.444 1.00 0.00 C ATOM 0 H TRP A 23 2.376 -0.726 -0.584 1.00 0.00 H new ATOM 0 HA TRP A 23 4.661 -0.022 1.029 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.213 -1.664 1.094 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.557 -2.454 1.895 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.299 0.592 2.123 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.629 1.768 4.407 1.00 0.00 H new ATOM 0 HE3 TRP A 23 5.337 -2.024 3.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.460 1.557 6.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.371 -1.530 5.954 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.435 0.256 7.402 1.00 0.00 H new ATOM 353 N GLU A 24 4.817 -2.679 -0.874 1.00 0.00 N ATOM 354 CA GLU A 24 5.760 -3.697 -1.394 1.00 0.00 C ATOM 355 C GLU A 24 6.963 -2.982 -2.005 1.00 0.00 C ATOM 356 O GLU A 24 8.054 -3.514 -2.070 1.00 0.00 O ATOM 357 CB GLU A 24 5.059 -4.524 -2.468 1.00 0.00 C ATOM 358 CG GLU A 24 5.988 -5.640 -2.947 1.00 0.00 C ATOM 359 CD GLU A 24 6.380 -5.387 -4.404 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.697 -4.253 -4.723 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.357 -6.331 -5.176 1.00 0.00 O ATOM 0 H GLU A 24 3.910 -2.653 -1.340 1.00 0.00 H new ATOM 0 HA GLU A 24 6.089 -4.353 -0.588 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.138 -4.950 -2.069 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.778 -3.886 -3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.879 -5.679 -2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.491 -6.606 -2.855 1.00 0.00 H new ATOM 368 N VAL A 25 6.766 -1.771 -2.451 1.00 0.00 N ATOM 369 CA VAL A 25 7.879 -1.001 -3.056 1.00 0.00 C ATOM 370 C VAL A 25 8.797 -0.496 -1.943 1.00 0.00 C ATOM 371 O VAL A 25 9.971 -0.262 -2.150 1.00 0.00 O ATOM 372 CB VAL A 25 7.288 0.176 -3.837 1.00 0.00 C ATOM 373 CG1 VAL A 25 8.341 1.268 -4.021 1.00 0.00 C ATOM 374 CG2 VAL A 25 6.820 -0.311 -5.210 1.00 0.00 C ATOM 0 H VAL A 25 5.872 -1.282 -2.420 1.00 0.00 H new ATOM 0 HA VAL A 25 8.459 -1.628 -3.733 1.00 0.00 H new ATOM 0 HB VAL A 25 6.445 0.584 -3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.909 2.100 -4.578 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.675 1.619 -3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.191 0.865 -4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.399 0.525 -5.768 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.667 -0.723 -5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.060 -1.082 -5.083 1.00 0.00 H new ATOM 384 N ILE A 26 8.274 -0.333 -0.761 1.00 0.00 N ATOM 385 CA ILE A 26 9.120 0.143 0.362 1.00 0.00 C ATOM 386 C ILE A 26 10.245 -0.866 0.589 1.00 0.00 C ATOM 387 O ILE A 26 11.280 -0.550 1.142 1.00 0.00 O ATOM 388 CB ILE A 26 8.271 0.255 1.624 1.00 0.00 C ATOM 389 CG1 ILE A 26 7.171 1.290 1.396 1.00 0.00 C ATOM 390 CG2 ILE A 26 9.149 0.695 2.796 1.00 0.00 C ATOM 391 CD1 ILE A 26 6.087 1.121 2.460 1.00 0.00 C ATOM 0 H ILE A 26 7.297 -0.509 -0.526 1.00 0.00 H new ATOM 0 HA ILE A 26 9.541 1.120 0.126 1.00 0.00 H new ATOM 0 HB ILE A 26 7.825 -0.713 1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.588 2.296 1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.742 1.168 0.401 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.540 0.774 3.697 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.938 -0.040 2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.595 1.664 2.573 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.301 1.859 2.299 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.664 0.119 2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.522 1.265 3.449 1.00 0.00 H new ATOM 403 N ASN A 27 10.042 -2.083 0.164 1.00 0.00 N ATOM 404 CA ASN A 27 11.088 -3.129 0.348 1.00 0.00 C ATOM 405 C ASN A 27 12.107 -3.050 -0.794 1.00 0.00 C ATOM 406 O ASN A 27 13.235 -3.481 -0.659 1.00 0.00 O ATOM 407 CB ASN A 27 10.430 -4.510 0.347 1.00 0.00 C ATOM 408 CG ASN A 27 11.448 -5.562 0.792 1.00 0.00 C ATOM 409 OD1 ASN A 27 12.447 -5.773 0.134 1.00 0.00 O ATOM 410 ND2 ASN A 27 11.235 -6.234 1.890 1.00 0.00 N ATOM 0 H ASN A 27 9.193 -2.399 -0.305 1.00 0.00 H new ATOM 0 HA ASN A 27 11.598 -2.966 1.297 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.570 -4.515 1.017 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.059 -4.747 -0.650 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.908 -6.937 2.196 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.396 -6.056 2.442 1.00 0.00 H new ATOM 417 N ARG A 28 11.723 -2.503 -1.917 1.00 0.00 N ATOM 418 CA ARG A 28 12.678 -2.402 -3.059 1.00 0.00 C ATOM 419 C ARG A 28 13.444 -1.083 -2.958 1.00 0.00 C ATOM 420 O ARG A 28 14.469 -0.894 -3.581 1.00 0.00 O ATOM 421 CB ARG A 28 11.908 -2.444 -4.382 1.00 0.00 C ATOM 422 CG ARG A 28 11.120 -1.141 -4.569 1.00 0.00 C ATOM 423 CD ARG A 28 11.482 -0.514 -5.919 1.00 0.00 C ATOM 424 NE ARG A 28 12.929 -0.181 -5.931 1.00 0.00 N ATOM 425 CZ ARG A 28 13.349 0.894 -6.540 1.00 0.00 C ATOM 426 NH1 ARG A 28 12.705 2.020 -6.396 1.00 0.00 N ATOM 427 NH2 ARG A 28 14.413 0.843 -7.294 1.00 0.00 N ATOM 0 H ARG A 28 10.793 -2.123 -2.093 1.00 0.00 H new ATOM 0 HA ARG A 28 13.377 -3.238 -3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.601 -2.582 -5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.227 -3.295 -4.390 1.00 0.00 H new ATOM 0 HG2 ARG A 28 10.050 -1.341 -4.525 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.348 -0.446 -3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.249 -1.206 -6.729 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.888 0.385 -6.087 1.00 0.00 H new ATOM 0 HE ARG A 28 13.596 -0.794 -5.462 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.873 2.060 -5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.034 2.860 -6.872 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.916 -0.037 -7.407 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.741 1.683 -7.770 1.00 0.00 H new ATOM 441 N ILE A 29 12.941 -0.169 -2.180 1.00 0.00 N ATOM 442 CA ILE A 29 13.615 1.150 -2.028 1.00 0.00 C ATOM 443 C ILE A 29 14.322 1.200 -0.671 1.00 0.00 C ATOM 444 O ILE A 29 15.285 1.903 -0.460 1.00 0.00 O ATOM 445 CB ILE A 29 12.545 2.243 -2.067 1.00 0.00 C ATOM 446 CG1 ILE A 29 12.110 2.480 -3.514 1.00 0.00 C ATOM 447 CG2 ILE A 29 13.095 3.548 -1.476 1.00 0.00 C ATOM 448 CD1 ILE A 29 10.762 3.203 -3.530 1.00 0.00 C ATOM 0 H ILE A 29 12.084 -0.279 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 29 14.342 1.296 -2.827 1.00 0.00 H new ATOM 0 HB ILE A 29 11.689 1.921 -1.474 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.859 3.074 -4.038 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.031 1.529 -4.041 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.323 4.317 -1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.395 3.381 -0.442 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.958 3.875 -2.056 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.452 3.372 -4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.016 2.592 -3.022 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.857 4.161 -3.018 1.00 0.00 H new ATOM 460 N LYS A 30 13.809 0.471 0.251 1.00 0.00 N ATOM 461 CA LYS A 30 14.379 0.459 1.627 1.00 0.00 C ATOM 462 C LYS A 30 15.678 -0.337 1.657 1.00 0.00 C ATOM 463 O LYS A 30 16.685 0.115 2.166 1.00 0.00 O ATOM 464 CB LYS A 30 13.374 -0.182 2.586 1.00 0.00 C ATOM 465 CG LYS A 30 14.027 -0.379 3.955 1.00 0.00 C ATOM 466 CD LYS A 30 14.575 -1.804 4.059 1.00 0.00 C ATOM 467 CE LYS A 30 15.833 -1.805 4.930 1.00 0.00 C ATOM 468 NZ LYS A 30 15.680 -0.807 6.026 1.00 0.00 N ATOM 0 H LYS A 30 13.000 -0.136 0.120 1.00 0.00 H new ATOM 0 HA LYS A 30 14.585 1.485 1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.491 0.450 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.038 -1.141 2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.832 0.343 4.093 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.299 -0.199 4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.822 -2.464 4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.807 -2.189 3.066 1.00 0.00 H new ATOM 0 HE2 LYS A 30 15.998 -2.798 5.348 1.00 0.00 H new ATOM 0 HE3 LYS A 30 16.707 -1.565 4.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.244 -1.104 6.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.010 0.123 5.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.679 -0.742 6.299 1.00 0.00 H new