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= -0.112 K(o=-0.11,f=-0.73) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0352 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 -14.585 1.748 4.233 1.00 0.00 N ATOM 141 CA LEU A 11 -13.592 0.682 3.919 1.00 0.00 C ATOM 142 C LEU A 11 -12.402 1.292 3.174 1.00 0.00 C ATOM 143 O LEU A 11 -11.261 1.001 3.474 1.00 0.00 O ATOM 144 CB LEU A 11 -14.255 -0.392 3.050 1.00 0.00 C ATOM 145 CG LEU A 11 -13.249 -1.498 2.709 1.00 0.00 C ATOM 146 CD1 LEU A 11 -12.312 -1.017 1.600 1.00 0.00 C ATOM 147 CD2 LEU A 11 -12.427 -1.856 3.951 1.00 0.00 C ATOM 0 HA LEU A 11 -13.239 0.228 4.845 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -15.110 -0.818 3.576 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -14.636 0.057 2.133 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.792 -2.380 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.598 -1.805 1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.895 -0.772 0.712 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.774 -0.131 1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.714 -2.642 3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.888 -0.974 4.297 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.093 -2.207 4.739 1.00 0.00 H new ATOM 159 N LYS A 12 -12.650 2.136 2.209 1.00 0.00 N ATOM 160 CA LYS A 12 -11.519 2.754 1.466 1.00 0.00 C ATOM 161 C LYS A 12 -10.544 3.365 2.469 1.00 0.00 C ATOM 162 O LYS A 12 -9.346 3.367 2.268 1.00 0.00 O ATOM 163 CB LYS A 12 -12.052 3.845 0.536 1.00 0.00 C ATOM 164 CG LYS A 12 -10.892 4.466 -0.243 1.00 0.00 C ATOM 165 CD LYS A 12 -11.110 4.252 -1.742 1.00 0.00 C ATOM 166 CE LYS A 12 -10.399 2.972 -2.184 1.00 0.00 C ATOM 167 NZ LYS A 12 -9.182 3.326 -2.969 1.00 0.00 N ATOM 0 H LYS A 12 -13.581 2.422 1.906 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.009 1.996 0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.783 3.424 -0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.566 4.612 1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.822 5.531 -0.024 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.949 4.014 0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.176 4.182 -1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.726 5.105 -2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.123 2.377 -1.313 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.070 2.361 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.698 2.456 -3.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.458 3.877 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.540 3.893 -2.378 1.00 0.00 H new ATOM 181 N GLU A 13 -11.051 3.875 3.557 1.00 0.00 N ATOM 182 CA GLU A 13 -10.158 4.474 4.585 1.00 0.00 C ATOM 183 C GLU A 13 -9.437 3.349 5.330 1.00 0.00 C ATOM 184 O GLU A 13 -8.296 3.482 5.726 1.00 0.00 O ATOM 185 CB GLU A 13 -10.994 5.289 5.575 1.00 0.00 C ATOM 186 CG GLU A 13 -10.065 6.088 6.491 1.00 0.00 C ATOM 187 CD GLU A 13 -10.852 6.591 7.703 1.00 0.00 C ATOM 188 OE1 GLU A 13 -11.879 6.005 8.003 1.00 0.00 O ATOM 189 OE2 GLU A 13 -10.414 7.555 8.310 1.00 0.00 O ATOM 0 H GLU A 13 -12.046 3.902 3.778 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.429 5.128 4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -11.659 5.964 5.036 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.624 4.626 6.168 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.234 5.463 6.818 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.637 6.930 5.947 1.00 0.00 H new ATOM 196 N PHE A 14 -10.100 2.238 5.525 1.00 0.00 N ATOM 197 CA PHE A 14 -9.462 1.102 6.244 1.00 0.00 C ATOM 198 C PHE A 14 -8.233 0.621 5.471 1.00 0.00 C ATOM 199 O PHE A 14 -7.177 0.415 6.035 1.00 0.00 O ATOM 200 CB PHE A 14 -10.461 -0.047 6.372 1.00 0.00 C ATOM 201 CG PHE A 14 -9.773 -1.245 6.983 1.00 0.00 C ATOM 202 CD1 PHE A 14 -9.329 -1.197 8.310 1.00 0.00 C ATOM 203 CD2 PHE A 14 -9.578 -2.405 6.222 1.00 0.00 C ATOM 204 CE1 PHE A 14 -8.690 -2.307 8.876 1.00 0.00 C ATOM 205 CE2 PHE A 14 -8.940 -3.515 6.789 1.00 0.00 C ATOM 206 CZ PHE A 14 -8.496 -3.466 8.115 1.00 0.00 C ATOM 0 H PHE A 14 -11.057 2.071 5.215 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.156 1.434 7.236 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.304 0.257 6.992 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.863 -0.305 5.392 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.479 -0.303 8.897 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.920 -2.443 5.198 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.347 -2.269 9.899 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.791 -4.409 6.203 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.004 -4.322 8.551 1.00 0.00 H new ATOM 216 N GLY A 15 -8.359 0.443 4.187 1.00 0.00 N ATOM 217 CA GLY A 15 -7.191 -0.020 3.387 1.00 0.00 C ATOM 218 C GLY A 15 -6.182 1.119 3.286 1.00 0.00 C ATOM 219 O GLY A 15 -4.989 0.923 3.388 1.00 0.00 O ATOM 0 H GLY A 15 -9.217 0.597 3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.732 -0.890 3.857 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.513 -0.328 2.392 1.00 0.00 H new ATOM 223 N ASN A 16 -6.666 2.312 3.096 1.00 0.00 N ATOM 224 CA ASN A 16 -5.764 3.492 2.994 1.00 0.00 C ATOM 225 C ASN A 16 -4.635 3.362 4.019 1.00 0.00 C ATOM 226 O ASN A 16 -3.471 3.473 3.694 1.00 0.00 O ATOM 227 CB ASN A 16 -6.575 4.755 3.286 1.00 0.00 C ATOM 228 CG ASN A 16 -5.671 5.984 3.171 1.00 0.00 C ATOM 229 OD1 ASN A 16 -4.930 6.294 4.082 1.00 0.00 O ATOM 230 ND2 ASN A 16 -5.702 6.701 2.082 1.00 0.00 N ATOM 0 H ASN A 16 -7.660 2.523 3.006 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.335 3.548 1.994 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.406 4.836 2.585 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.005 4.700 4.286 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.104 7.523 1.995 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.324 6.440 1.317 1.00 0.00 H new ATOM 237 N THR A 17 -4.976 3.124 5.254 1.00 0.00 N ATOM 238 CA THR A 17 -3.937 2.981 6.309 1.00 0.00 C ATOM 239 C THR A 17 -3.052 1.759 5.997 1.00 0.00 C ATOM 240 O THR A 17 -2.470 1.686 4.934 1.00 0.00 O ATOM 241 CB THR A 17 -4.647 2.842 7.663 1.00 0.00 C ATOM 242 OG1 THR A 17 -3.686 2.707 8.701 1.00 0.00 O ATOM 243 CG2 THR A 17 -5.575 1.624 7.642 1.00 0.00 C ATOM 0 H THR A 17 -5.937 3.022 5.579 1.00 0.00 H new ATOM 0 HA THR A 17 -3.286 3.855 6.342 1.00 0.00 H new ATOM 0 HB THR A 17 -5.243 3.736 7.848 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.145 2.620 9.563 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.076 1.531 8.606 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.320 1.748 6.856 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.990 0.725 7.449 1.00 0.00 H new ATOM 251 N LEU A 18 -2.944 0.824 6.915 1.00 0.00 N ATOM 252 CA LEU A 18 -2.104 -0.408 6.724 1.00 0.00 C ATOM 253 C LEU A 18 -1.701 -0.614 5.256 1.00 0.00 C ATOM 254 O LEU A 18 -0.540 -0.749 4.954 1.00 0.00 O ATOM 255 CB LEU A 18 -2.908 -1.617 7.221 1.00 0.00 C ATOM 256 CG LEU A 18 -2.334 -2.915 6.646 1.00 0.00 C ATOM 257 CD1 LEU A 18 -2.712 -4.085 7.555 1.00 0.00 C ATOM 258 CD2 LEU A 18 -2.913 -3.150 5.249 1.00 0.00 C ATOM 0 H LEU A 18 -3.418 0.865 7.817 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.181 -0.293 7.292 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.885 -1.653 8.310 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.952 -1.513 6.927 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.249 -2.838 6.584 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.304 -5.010 7.147 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.304 -3.918 8.552 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.798 -4.163 7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.506 -4.073 4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.998 -3.229 5.313 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.648 -2.315 4.600 1.00 0.00 H new ATOM 270 N GLU A 19 -2.636 -0.650 4.345 1.00 0.00 N ATOM 271 CA GLU A 19 -2.261 -0.857 2.911 1.00 0.00 C ATOM 272 C GLU A 19 -1.134 0.102 2.525 1.00 0.00 C ATOM 273 O GLU A 19 -0.042 -0.312 2.192 1.00 0.00 O ATOM 274 CB GLU A 19 -3.474 -0.605 2.014 1.00 0.00 C ATOM 275 CG GLU A 19 -3.341 -1.435 0.737 1.00 0.00 C ATOM 276 CD GLU A 19 -4.338 -0.929 -0.308 1.00 0.00 C ATOM 277 OE1 GLU A 19 -4.006 0.014 -1.007 1.00 0.00 O ATOM 278 OE2 GLU A 19 -5.417 -1.493 -0.390 1.00 0.00 O ATOM 0 H GLU A 19 -3.634 -0.546 4.526 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.922 -1.885 2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.391 -0.871 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.544 0.454 1.767 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.325 -1.365 0.349 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.527 -2.487 0.953 1.00 0.00 H new ATOM 285 N ASP A 20 -1.385 1.378 2.567 1.00 0.00 N ATOM 286 CA ASP A 20 -0.318 2.356 2.204 1.00 0.00 C ATOM 287 C ASP A 20 0.963 1.990 2.952 1.00 0.00 C ATOM 288 O ASP A 20 2.061 2.233 2.491 1.00 0.00 O ATOM 289 CB ASP A 20 -0.755 3.765 2.605 1.00 0.00 C ATOM 290 CG ASP A 20 -1.499 4.422 1.441 1.00 0.00 C ATOM 291 OD1 ASP A 20 -0.860 4.707 0.441 1.00 0.00 O ATOM 292 OD2 ASP A 20 -2.694 4.629 1.569 1.00 0.00 O ATOM 0 H ASP A 20 -2.279 1.788 2.836 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.142 2.327 1.129 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.399 3.721 3.483 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.115 4.363 2.878 1.00 0.00 H new ATOM 297 N LYS A 21 0.823 1.403 4.106 1.00 0.00 N ATOM 298 CA LYS A 21 2.019 1.005 4.904 1.00 0.00 C ATOM 299 C LYS A 21 2.751 -0.123 4.179 1.00 0.00 C ATOM 300 O LYS A 21 3.960 -0.119 4.052 1.00 0.00 O ATOM 301 CB LYS A 21 1.573 0.520 6.289 1.00 0.00 C ATOM 302 CG LYS A 21 2.788 0.429 7.215 1.00 0.00 C ATOM 303 CD LYS A 21 2.923 1.729 8.010 1.00 0.00 C ATOM 304 CE LYS A 21 3.446 1.417 9.413 1.00 0.00 C ATOM 305 NZ LYS A 21 3.150 2.562 10.320 1.00 0.00 N ATOM 0 H LYS A 21 -0.075 1.179 4.536 1.00 0.00 H new ATOM 0 HA LYS A 21 2.685 1.860 5.020 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.836 1.206 6.706 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.091 -0.454 6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.678 -0.416 7.895 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.691 0.252 6.631 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.604 2.411 7.500 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.957 2.231 8.074 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.979 0.508 9.793 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.520 1.234 9.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.506 2.350 11.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.615 3.420 9.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.122 2.717 10.360 1.00 0.00 H new ATOM 319 N ALA A 22 2.019 -1.082 3.693 1.00 0.00 N ATOM 320 CA ALA A 22 2.647 -2.214 2.961 1.00 0.00 C ATOM 321 C ALA A 22 3.469 -1.652 1.808 1.00 0.00 C ATOM 322 O ALA A 22 4.603 -2.033 1.592 1.00 0.00 O ATOM 323 CB ALA A 22 1.549 -3.132 2.416 1.00 0.00 C ATOM 0 H ALA A 22 1.003 -1.131 3.772 1.00 0.00 H new ATOM 0 HA ALA A 22 3.292 -2.785 3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.004 -3.964 1.878 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.953 -3.517 3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.907 -2.569 1.738 1.00 0.00 H new ATOM 329 N TRP A 23 2.911 -0.732 1.077 1.00 0.00 N ATOM 330 CA TRP A 23 3.643 -0.122 -0.042 1.00 0.00 C ATOM 331 C TRP A 23 4.813 0.678 0.526 1.00 0.00 C ATOM 332 O TRP A 23 5.857 0.798 -0.084 1.00 0.00 O ATOM 333 CB TRP A 23 2.681 0.801 -0.770 1.00 0.00 C ATOM 334 CG TRP A 23 2.340 0.217 -2.095 1.00 0.00 C ATOM 335 CD1 TRP A 23 1.287 -0.593 -2.341 1.00 0.00 C ATOM 336 CD2 TRP A 23 3.037 0.381 -3.353 1.00 0.00 C ATOM 337 NE1 TRP A 23 1.294 -0.935 -3.683 1.00 0.00 N ATOM 338 CE2 TRP A 23 2.358 -0.355 -4.349 1.00 0.00 C ATOM 339 CE3 TRP A 23 4.183 1.097 -3.716 1.00 0.00 C ATOM 340 CZ2 TRP A 23 2.807 -0.379 -5.670 1.00 0.00 C ATOM 341 CZ3 TRP A 23 4.643 1.078 -5.043 1.00 0.00 C ATOM 342 CH2 TRP A 23 3.955 0.341 -6.019 1.00 0.00 C ATOM 0 H TRP A 23 1.965 -0.378 1.216 1.00 0.00 H new ATOM 0 HA TRP A 23 4.027 -0.875 -0.730 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.776 0.940 -0.178 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.132 1.785 -0.899 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.560 -0.920 -1.612 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.601 -1.539 -4.125 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.717 1.668 -2.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.273 -0.948 -6.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.529 1.633 -5.313 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.311 0.329 -7.039 1.00 0.00 H new ATOM 353 N GLU A 24 4.645 1.214 1.705 1.00 0.00 N ATOM 354 CA GLU A 24 5.735 1.993 2.338 1.00 0.00 C ATOM 355 C GLU A 24 6.895 1.048 2.646 1.00 0.00 C ATOM 356 O GLU A 24 8.036 1.453 2.750 1.00 0.00 O ATOM 357 CB GLU A 24 5.220 2.607 3.636 1.00 0.00 C ATOM 358 CG GLU A 24 6.295 3.511 4.241 1.00 0.00 C ATOM 359 CD GLU A 24 6.312 4.850 3.501 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.468 4.835 2.291 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.168 5.869 4.158 1.00 0.00 O ATOM 0 H GLU A 24 3.790 1.142 2.257 1.00 0.00 H new ATOM 0 HA GLU A 24 6.070 2.786 1.670 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.314 3.182 3.443 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.954 1.820 4.341 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.096 3.672 5.301 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.271 3.031 4.169 1.00 0.00 H new ATOM 368 N VAL A 25 6.603 -0.216 2.789 1.00 0.00 N ATOM 369 CA VAL A 25 7.667 -1.206 3.086 1.00 0.00 C ATOM 370 C VAL A 25 8.414 -1.537 1.794 1.00 0.00 C ATOM 371 O VAL A 25 9.564 -1.929 1.813 1.00 0.00 O ATOM 372 CB VAL A 25 7.010 -2.465 3.661 1.00 0.00 C ATOM 373 CG1 VAL A 25 7.938 -3.666 3.492 1.00 0.00 C ATOM 374 CG2 VAL A 25 6.723 -2.252 5.149 1.00 0.00 C ATOM 0 H VAL A 25 5.663 -0.605 2.711 1.00 0.00 H new ATOM 0 HA VAL A 25 8.377 -0.805 3.810 1.00 0.00 H new ATOM 0 HB VAL A 25 6.079 -2.656 3.128 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.461 -4.555 3.904 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.142 -3.822 2.433 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.874 -3.479 4.018 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.255 -3.146 5.561 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.657 -2.056 5.675 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.052 -1.402 5.272 1.00 0.00 H new ATOM 384 N ILE A 26 7.773 -1.376 0.672 1.00 0.00 N ATOM 385 CA ILE A 26 8.454 -1.670 -0.614 1.00 0.00 C ATOM 386 C ILE A 26 9.672 -0.757 -0.744 1.00 0.00 C ATOM 387 O ILE A 26 10.607 -1.044 -1.464 1.00 0.00 O ATOM 388 CB ILE A 26 7.493 -1.407 -1.769 1.00 0.00 C ATOM 389 CG1 ILE A 26 6.296 -2.348 -1.648 1.00 0.00 C ATOM 390 CG2 ILE A 26 8.207 -1.656 -3.098 1.00 0.00 C ATOM 391 CD1 ILE A 26 5.153 -1.832 -2.521 1.00 0.00 C ATOM 0 H ILE A 26 6.809 -1.054 0.591 1.00 0.00 H new ATOM 0 HA ILE A 26 8.768 -2.713 -0.640 1.00 0.00 H new ATOM 0 HB ILE A 26 7.152 -0.372 -1.733 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.578 -3.354 -1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.974 -2.412 -0.609 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.519 -1.468 -3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.064 -0.988 -3.181 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.548 -2.690 -3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.298 -2.503 -2.435 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.865 -0.834 -2.191 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.479 -1.791 -3.560 1.00 0.00 H new ATOM 403 N ASN A 27 9.661 0.348 -0.048 1.00 0.00 N ATOM 404 CA ASN A 27 10.809 1.294 -0.122 1.00 0.00 C ATOM 405 C ASN A 27 11.907 0.857 0.854 1.00 0.00 C ATOM 406 O ASN A 27 13.063 1.191 0.687 1.00 0.00 O ATOM 407 CB ASN A 27 10.332 2.700 0.248 1.00 0.00 C ATOM 408 CG ASN A 27 10.951 3.719 -0.711 1.00 0.00 C ATOM 409 OD1 ASN A 27 11.956 4.327 -0.403 1.00 0.00 O ATOM 410 ND2 ASN A 27 10.388 3.931 -1.869 1.00 0.00 N ATOM 0 H ASN A 27 8.903 0.636 0.571 1.00 0.00 H new ATOM 0 HA ASN A 27 11.209 1.296 -1.136 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.244 2.751 0.197 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.615 2.933 1.275 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.792 4.608 -2.516 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.544 3.420 -2.127 1.00 0.00 H new ATOM 417 N ARG A 28 11.559 0.113 1.870 1.00 0.00 N ATOM 418 CA ARG A 28 12.591 -0.339 2.848 1.00 0.00 C ATOM 419 C ARG A 28 13.165 -1.680 2.391 1.00 0.00 C ATOM 420 O ARG A 28 14.205 -2.114 2.843 1.00 0.00 O ATOM 421 CB ARG A 28 11.956 -0.501 4.232 1.00 0.00 C ATOM 422 CG ARG A 28 11.022 -1.718 4.237 1.00 0.00 C ATOM 423 CD ARG A 28 11.411 -2.656 5.384 1.00 0.00 C ATOM 424 NE ARG A 28 12.800 -3.136 5.173 1.00 0.00 N ATOM 425 CZ ARG A 28 13.130 -4.354 5.507 1.00 0.00 C ATOM 426 NH1 ARG A 28 12.350 -5.351 5.192 1.00 0.00 N ATOM 427 NH2 ARG A 28 14.241 -4.573 6.156 1.00 0.00 N ATOM 0 H ARG A 28 10.608 -0.200 2.065 1.00 0.00 H new ATOM 0 HA ARG A 28 13.388 0.403 2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.733 -0.625 4.986 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.398 0.398 4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.987 -1.395 4.352 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.088 -2.244 3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.335 -2.134 6.338 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.724 -3.501 5.427 1.00 0.00 H new ATOM 0 HE ARG A 28 13.498 -2.513 4.766 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.482 -5.179 4.685 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.608 -6.303 5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.850 -3.793 6.402 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.500 -5.524 6.418 1.00 0.00 H new ATOM 441 N ILE A 29 12.481 -2.339 1.500 1.00 0.00 N ATOM 442 CA ILE A 29 12.959 -3.659 1.004 1.00 0.00 C ATOM 443 C ILE A 29 13.530 -3.491 -0.407 1.00 0.00 C ATOM 444 O ILE A 29 14.368 -4.234 -0.866 1.00 0.00 O ATOM 445 CB ILE A 29 11.763 -4.610 0.941 1.00 0.00 C ATOM 446 CG1 ILE A 29 11.431 -5.107 2.350 1.00 0.00 C ATOM 447 CG2 ILE A 29 12.081 -5.808 0.037 1.00 0.00 C ATOM 448 CD1 ILE A 29 10.007 -5.664 2.373 1.00 0.00 C ATOM 0 H ILE A 29 11.604 -2.017 1.090 1.00 0.00 H new ATOM 0 HA ILE A 29 13.729 -4.054 1.667 1.00 0.00 H new ATOM 0 HB ILE A 29 10.908 -4.074 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.139 -5.879 2.651 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.525 -4.291 3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.220 -6.476 0.002 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.307 -5.455 -0.969 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.942 -6.346 0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.771 -6.018 3.377 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.305 -4.880 2.090 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.929 -6.492 1.669 1.00 0.00 H new ATOM 460 N LYS A 30 13.036 -2.529 -1.097 1.00 0.00 N ATOM 461 CA LYS A 30 13.479 -2.283 -2.499 1.00 0.00 C ATOM 462 C LYS A 30 14.861 -1.643 -2.515 1.00 0.00 C ATOM 463 O LYS A 30 15.753 -2.083 -3.213 1.00 0.00 O ATOM 464 CB LYS A 30 12.483 -1.348 -3.188 1.00 0.00 C ATOM 465 CG LYS A 30 13.032 -0.938 -4.556 1.00 0.00 C ATOM 466 CD LYS A 30 11.995 -0.082 -5.287 1.00 0.00 C ATOM 467 CE LYS A 30 12.541 1.336 -5.471 1.00 0.00 C ATOM 468 NZ LYS A 30 12.958 1.527 -6.889 1.00 0.00 N ATOM 0 H LYS A 30 12.327 -1.881 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 30 13.524 -3.236 -3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.521 -1.846 -3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.312 -0.464 -2.573 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.960 -0.379 -4.435 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.268 -1.824 -5.145 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.763 -0.522 -6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.065 -0.054 -4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.779 2.068 -5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.389 1.500 -4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.329 2.490 -7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.698 0.837 -7.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.138 1.387 -7.514 1.00 0.00 H new