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 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.027 X(o=-0.027,f=-0.18) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 -13.541 -0.912 3.107 1.00 0.00 N ATOM 141 CA LEU A 11 -12.282 -1.643 2.784 1.00 0.00 C ATOM 142 C LEU A 11 -11.607 -0.996 1.574 1.00 0.00 C ATOM 143 O LEU A 11 -10.413 -0.778 1.565 1.00 0.00 O ATOM 144 CB LEU A 11 -12.608 -3.108 2.478 1.00 0.00 C ATOM 145 CG LEU A 11 -11.328 -3.874 2.115 1.00 0.00 C ATOM 146 CD1 LEU A 11 -10.930 -3.555 0.673 1.00 0.00 C ATOM 147 CD2 LEU A 11 -10.192 -3.468 3.060 1.00 0.00 C ATOM 0 HA LEU A 11 -11.604 -1.596 3.636 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.084 -3.570 3.343 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.320 -3.165 1.655 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.513 -4.944 2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.021 -4.100 0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.733 -3.853 -0.001 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.751 -2.484 0.573 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.287 -4.015 2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.008 -2.397 2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.472 -3.702 4.087 1.00 0.00 H new ATOM 159 N LYS A 12 -12.355 -0.682 0.552 1.00 0.00 N ATOM 160 CA LYS A 12 -11.738 -0.044 -0.642 1.00 0.00 C ATOM 161 C LYS A 12 -10.954 1.185 -0.190 1.00 0.00 C ATOM 162 O LYS A 12 -9.903 1.497 -0.715 1.00 0.00 O ATOM 163 CB LYS A 12 -12.832 0.374 -1.624 1.00 0.00 C ATOM 164 CG LYS A 12 -12.194 1.006 -2.863 1.00 0.00 C ATOM 165 CD LYS A 12 -12.244 2.531 -2.742 1.00 0.00 C ATOM 166 CE LYS A 12 -12.006 3.160 -4.115 1.00 0.00 C ATOM 167 NZ LYS A 12 -12.738 4.455 -4.202 1.00 0.00 N ATOM 0 H LYS A 12 -13.361 -0.839 0.493 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.069 -0.749 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.428 -0.492 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.510 1.084 -1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.161 0.672 -2.963 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.722 0.684 -3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.212 2.844 -2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.488 2.875 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.940 3.322 -4.273 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.346 2.485 -4.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.576 4.883 -5.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.756 4.288 -4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.393 5.099 -3.462 1.00 0.00 H new ATOM 181 N GLU A 13 -11.456 1.880 0.792 1.00 0.00 N ATOM 182 CA GLU A 13 -10.744 3.084 1.297 1.00 0.00 C ATOM 183 C GLU A 13 -9.531 2.638 2.118 1.00 0.00 C ATOM 184 O GLU A 13 -8.524 3.315 2.173 1.00 0.00 O ATOM 185 CB GLU A 13 -11.687 3.900 2.183 1.00 0.00 C ATOM 186 CG GLU A 13 -11.935 5.267 1.542 1.00 0.00 C ATOM 187 CD GLU A 13 -10.595 5.917 1.191 1.00 0.00 C ATOM 188 OE1 GLU A 13 -9.603 5.549 1.799 1.00 0.00 O ATOM 189 OE2 GLU A 13 -10.583 6.771 0.320 1.00 0.00 O ATOM 0 H GLU A 13 -12.332 1.664 1.268 1.00 0.00 H new ATOM 0 HA GLU A 13 -10.416 3.698 0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.631 3.370 2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.253 4.025 3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -12.543 5.155 0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.493 5.906 2.227 1.00 0.00 H new ATOM 196 N PHE A 14 -9.621 1.502 2.760 1.00 0.00 N ATOM 197 CA PHE A 14 -8.478 1.014 3.579 1.00 0.00 C ATOM 198 C PHE A 14 -7.281 0.713 2.674 1.00 0.00 C ATOM 199 O PHE A 14 -6.154 1.033 2.994 1.00 0.00 O ATOM 200 CB PHE A 14 -8.887 -0.259 4.321 1.00 0.00 C ATOM 201 CG PHE A 14 -7.740 -0.729 5.184 1.00 0.00 C ATOM 202 CD1 PHE A 14 -6.975 0.201 5.900 1.00 0.00 C ATOM 203 CD2 PHE A 14 -7.441 -2.094 5.269 1.00 0.00 C ATOM 204 CE1 PHE A 14 -5.912 -0.234 6.700 1.00 0.00 C ATOM 205 CE2 PHE A 14 -6.378 -2.529 6.070 1.00 0.00 C ATOM 206 CZ PHE A 14 -5.614 -1.599 6.785 1.00 0.00 C ATOM 0 H PHE A 14 -10.439 0.892 2.751 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.200 1.784 4.299 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.765 -0.067 4.938 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.162 -1.036 3.608 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.206 1.254 5.835 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.030 -2.811 4.717 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.322 0.483 7.251 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.148 -3.582 6.136 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.794 -1.935 7.403 1.00 0.00 H new ATOM 216 N GLY A 15 -7.516 0.105 1.546 1.00 0.00 N ATOM 217 CA GLY A 15 -6.391 -0.210 0.621 1.00 0.00 C ATOM 218 C GLY A 15 -6.052 1.035 -0.200 1.00 0.00 C ATOM 219 O GLY A 15 -5.210 1.007 -1.076 1.00 0.00 O ATOM 0 H GLY A 15 -8.438 -0.188 1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.519 -0.535 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.667 -1.032 -0.040 1.00 0.00 H new ATOM 223 N ASN A 16 -6.713 2.123 0.073 1.00 0.00 N ATOM 224 CA ASN A 16 -6.457 3.372 -0.678 1.00 0.00 C ATOM 225 C ASN A 16 -5.514 4.279 0.121 1.00 0.00 C ATOM 226 O ASN A 16 -4.460 4.659 -0.344 1.00 0.00 O ATOM 227 CB ASN A 16 -7.790 4.084 -0.896 1.00 0.00 C ATOM 228 CG ASN A 16 -7.643 5.125 -2.007 1.00 0.00 C ATOM 229 OD1 ASN A 16 -7.860 4.830 -3.165 1.00 0.00 O ATOM 230 ND2 ASN A 16 -7.281 6.341 -1.701 1.00 0.00 N ATOM 0 H ASN A 16 -7.429 2.197 0.796 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.991 3.141 -1.636 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.560 3.360 -1.162 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.111 4.566 0.027 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.181 7.043 -2.434 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.099 6.589 -0.729 1.00 0.00 H new ATOM 237 N THR A 17 -5.894 4.632 1.318 1.00 0.00 N ATOM 238 CA THR A 17 -5.037 5.518 2.155 1.00 0.00 C ATOM 239 C THR A 17 -3.672 4.846 2.404 1.00 0.00 C ATOM 240 O THR A 17 -3.034 4.391 1.477 1.00 0.00 O ATOM 241 CB THR A 17 -5.773 5.796 3.474 1.00 0.00 C ATOM 242 OG1 THR A 17 -5.049 6.752 4.237 1.00 0.00 O ATOM 243 CG2 THR A 17 -5.925 4.496 4.268 1.00 0.00 C ATOM 0 H THR A 17 -6.769 4.342 1.755 1.00 0.00 H new ATOM 0 HA THR A 17 -4.849 6.463 1.645 1.00 0.00 H new ATOM 0 HB THR A 17 -6.764 6.194 3.255 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.523 6.927 5.077 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.448 4.699 5.203 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.496 3.776 3.682 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.939 4.085 4.486 1.00 0.00 H new ATOM 251 N LEU A 18 -3.222 4.804 3.639 1.00 0.00 N ATOM 252 CA LEU A 18 -1.900 4.187 3.987 1.00 0.00 C ATOM 253 C LEU A 18 -1.450 3.163 2.937 1.00 0.00 C ATOM 254 O LEU A 18 -0.307 3.142 2.554 1.00 0.00 O ATOM 255 CB LEU A 18 -2.027 3.499 5.351 1.00 0.00 C ATOM 256 CG LEU A 18 -0.830 2.574 5.586 1.00 0.00 C ATOM 257 CD1 LEU A 18 -0.620 2.384 7.089 1.00 0.00 C ATOM 258 CD2 LEU A 18 -1.102 1.216 4.935 1.00 0.00 C ATOM 0 H LEU A 18 -3.730 5.182 4.439 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.149 4.976 4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.079 4.248 6.141 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.953 2.926 5.393 1.00 0.00 H new ATOM 0 HG LEU A 18 0.064 3.017 5.147 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.232 1.725 7.257 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.429 3.351 7.555 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.514 1.940 7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.251 0.556 5.101 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.996 0.774 5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.254 1.350 3.864 1.00 0.00 H new ATOM 270 N GLU A 19 -2.325 2.310 2.476 1.00 0.00 N ATOM 271 CA GLU A 19 -1.906 1.294 1.459 1.00 0.00 C ATOM 272 C GLU A 19 -1.124 1.967 0.328 1.00 0.00 C ATOM 273 O GLU A 19 0.058 1.745 0.163 1.00 0.00 O ATOM 274 CB GLU A 19 -3.142 0.608 0.880 1.00 0.00 C ATOM 275 CG GLU A 19 -2.860 -0.886 0.709 1.00 0.00 C ATOM 276 CD GLU A 19 -3.930 -1.510 -0.188 1.00 0.00 C ATOM 277 OE1 GLU A 19 -4.012 -1.118 -1.340 1.00 0.00 O ATOM 278 OE2 GLU A 19 -4.649 -2.370 0.293 1.00 0.00 O ATOM 0 H GLU A 19 -3.305 2.270 2.755 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.268 0.555 1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.996 0.755 1.541 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.402 1.053 -0.081 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.873 -1.032 0.271 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.853 -1.379 1.681 1.00 0.00 H new ATOM 285 N ASP A 20 -1.772 2.778 -0.458 1.00 0.00 N ATOM 286 CA ASP A 20 -1.055 3.453 -1.579 1.00 0.00 C ATOM 287 C ASP A 20 0.258 4.036 -1.056 1.00 0.00 C ATOM 288 O ASP A 20 1.219 4.191 -1.784 1.00 0.00 O ATOM 289 CB ASP A 20 -1.924 4.579 -2.142 1.00 0.00 C ATOM 290 CG ASP A 20 -1.962 4.482 -3.668 1.00 0.00 C ATOM 291 OD1 ASP A 20 -2.561 3.544 -4.167 1.00 0.00 O ATOM 292 OD2 ASP A 20 -1.391 5.347 -4.311 1.00 0.00 O ATOM 0 H ASP A 20 -2.763 3.004 -0.375 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.849 2.730 -2.368 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.934 4.510 -1.738 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.525 5.547 -1.839 1.00 0.00 H new ATOM 297 N LYS A 21 0.302 4.355 0.206 1.00 0.00 N ATOM 298 CA LYS A 21 1.548 4.925 0.797 1.00 0.00 C ATOM 299 C LYS A 21 2.613 3.831 0.877 1.00 0.00 C ATOM 300 O LYS A 21 3.756 4.029 0.517 1.00 0.00 O ATOM 301 CB LYS A 21 1.248 5.460 2.203 1.00 0.00 C ATOM 302 CG LYS A 21 2.410 6.336 2.675 1.00 0.00 C ATOM 303 CD LYS A 21 2.156 6.791 4.114 1.00 0.00 C ATOM 304 CE LYS A 21 2.566 5.679 5.081 1.00 0.00 C ATOM 305 NZ LYS A 21 4.026 5.782 5.365 1.00 0.00 N ATOM 0 H LYS A 21 -0.474 4.246 0.859 1.00 0.00 H new ATOM 0 HA LYS A 21 1.912 5.741 0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.324 6.038 2.194 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.099 4.631 2.895 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.345 5.779 2.618 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.515 7.202 2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.722 7.698 4.325 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.102 7.035 4.249 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.998 5.760 6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.336 4.704 4.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.306 5.026 6.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.560 5.684 4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.232 6.707 5.793 1.00 0.00 H new ATOM 319 N ALA A 22 2.235 2.673 1.334 1.00 0.00 N ATOM 320 CA ALA A 22 3.199 1.546 1.433 1.00 0.00 C ATOM 321 C ALA A 22 3.845 1.336 0.069 1.00 0.00 C ATOM 322 O ALA A 22 5.048 1.217 -0.053 1.00 0.00 O ATOM 323 CB ALA A 22 2.446 0.280 1.851 1.00 0.00 C ATOM 0 H ALA A 22 1.288 2.457 1.647 1.00 0.00 H new ATOM 0 HA ALA A 22 3.968 1.768 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.146 -0.552 1.926 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.970 0.442 2.818 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.684 0.047 1.107 1.00 0.00 H new ATOM 329 N TRP A 23 3.052 1.309 -0.963 1.00 0.00 N ATOM 330 CA TRP A 23 3.595 1.132 -2.316 1.00 0.00 C ATOM 331 C TRP A 23 4.410 2.372 -2.676 1.00 0.00 C ATOM 332 O TRP A 23 5.400 2.301 -3.377 1.00 0.00 O ATOM 333 CB TRP A 23 2.418 0.985 -3.266 1.00 0.00 C ATOM 334 CG TRP A 23 2.337 -0.423 -3.744 1.00 0.00 C ATOM 335 CD1 TRP A 23 1.606 -1.400 -3.165 1.00 0.00 C ATOM 336 CD2 TRP A 23 3.000 -1.023 -4.882 1.00 0.00 C ATOM 337 NE1 TRP A 23 1.779 -2.570 -3.886 1.00 0.00 N ATOM 338 CE2 TRP A 23 2.633 -2.385 -4.957 1.00 0.00 C ATOM 339 CE3 TRP A 23 3.876 -0.514 -5.846 1.00 0.00 C ATOM 340 CZ2 TRP A 23 3.123 -3.217 -5.964 1.00 0.00 C ATOM 341 CZ3 TRP A 23 4.375 -1.344 -6.863 1.00 0.00 C ATOM 342 CH2 TRP A 23 3.999 -2.695 -6.922 1.00 0.00 C ATOM 0 H TRP A 23 2.038 1.404 -0.915 1.00 0.00 H new ATOM 0 HA TRP A 23 4.237 0.253 -2.379 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.493 1.262 -2.761 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.534 1.661 -4.113 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.989 -1.288 -2.286 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.332 -3.457 -3.655 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.171 0.524 -5.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.829 -4.255 -6.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.051 -0.941 -7.603 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.385 -3.330 -7.705 1.00 0.00 H new ATOM 353 N GLU A 24 4.004 3.510 -2.180 1.00 0.00 N ATOM 354 CA GLU A 24 4.748 4.760 -2.465 1.00 0.00 C ATOM 355 C GLU A 24 6.137 4.656 -1.840 1.00 0.00 C ATOM 356 O GLU A 24 7.081 5.283 -2.279 1.00 0.00 O ATOM 357 CB GLU A 24 3.999 5.938 -1.850 1.00 0.00 C ATOM 358 CG GLU A 24 4.708 7.245 -2.212 1.00 0.00 C ATOM 359 CD GLU A 24 4.437 8.290 -1.128 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.852 8.068 -0.002 1.00 0.00 O ATOM 361 OE2 GLU A 24 3.820 9.294 -1.442 1.00 0.00 O ATOM 0 H GLU A 24 3.183 3.623 -1.586 1.00 0.00 H new ATOM 0 HA GLU A 24 4.837 4.909 -3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.971 5.958 -2.213 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.952 5.826 -0.767 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.780 7.075 -2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.355 7.607 -3.178 1.00 0.00 H new ATOM 368 N VAL A 25 6.265 3.860 -0.813 1.00 0.00 N ATOM 369 CA VAL A 25 7.580 3.697 -0.147 1.00 0.00 C ATOM 370 C VAL A 25 8.464 2.797 -1.009 1.00 0.00 C ATOM 371 O VAL A 25 9.676 2.875 -0.966 1.00 0.00 O ATOM 372 CB VAL A 25 7.353 3.066 1.231 1.00 0.00 C ATOM 373 CG1 VAL A 25 8.633 2.391 1.719 1.00 0.00 C ATOM 374 CG2 VAL A 25 6.945 4.155 2.226 1.00 0.00 C ATOM 0 H VAL A 25 5.506 3.313 -0.407 1.00 0.00 H new ATOM 0 HA VAL A 25 8.074 4.661 -0.024 1.00 0.00 H new ATOM 0 HB VAL A 25 6.563 2.319 1.154 1.00 0.00 H new ATOM 0 HG11 VAL A 25 8.459 1.946 2.699 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.925 1.613 1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.429 3.131 1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.783 3.709 3.207 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.736 4.902 2.293 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.025 4.631 1.887 1.00 0.00 H new ATOM 384 N ILE A 26 7.868 1.949 -1.797 1.00 0.00 N ATOM 385 CA ILE A 26 8.675 1.061 -2.669 1.00 0.00 C ATOM 386 C ILE A 26 9.444 1.925 -3.665 1.00 0.00 C ATOM 387 O ILE A 26 10.419 1.503 -4.249 1.00 0.00 O ATOM 388 CB ILE A 26 7.748 0.114 -3.422 1.00 0.00 C ATOM 389 CG1 ILE A 26 6.982 -0.736 -2.413 1.00 0.00 C ATOM 390 CG2 ILE A 26 8.572 -0.794 -4.336 1.00 0.00 C ATOM 391 CD1 ILE A 26 5.759 -1.350 -3.094 1.00 0.00 C ATOM 0 H ILE A 26 6.857 1.834 -1.873 1.00 0.00 H new ATOM 0 HA ILE A 26 9.372 0.477 -2.068 1.00 0.00 H new ATOM 0 HB ILE A 26 7.048 0.689 -4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.626 -1.522 -2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.672 -0.124 -1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.907 -1.470 -4.873 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.125 -0.185 -5.051 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.272 -1.375 -3.736 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.209 -1.958 -2.375 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.113 -0.555 -3.466 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.082 -1.975 -3.927 1.00 0.00 H new ATOM 403 N ASN A 27 9.004 3.138 -3.859 1.00 0.00 N ATOM 404 CA ASN A 27 9.700 4.047 -4.812 1.00 0.00 C ATOM 405 C ASN A 27 10.806 4.804 -4.075 1.00 0.00 C ATOM 406 O ASN A 27 11.723 5.324 -4.680 1.00 0.00 O ATOM 407 CB ASN A 27 8.696 5.045 -5.392 1.00 0.00 C ATOM 408 CG ASN A 27 8.680 4.925 -6.917 1.00 0.00 C ATOM 409 OD1 ASN A 27 9.719 4.898 -7.547 1.00 0.00 O ATOM 410 ND2 ASN A 27 7.537 4.852 -7.542 1.00 0.00 N ATOM 0 H ASN A 27 8.189 3.540 -3.396 1.00 0.00 H new ATOM 0 HA ASN A 27 10.136 3.462 -5.621 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.701 4.851 -4.991 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.965 6.060 -5.099 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.516 4.772 -8.559 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.665 4.875 -7.014 1.00 0.00 H new ATOM 417 N ARG A 28 10.735 4.865 -2.773 1.00 0.00 N ATOM 418 CA ARG A 28 11.793 5.581 -2.005 1.00 0.00 C ATOM 419 C ARG A 28 12.887 4.585 -1.627 1.00 0.00 C ATOM 420 O ARG A 28 13.988 4.952 -1.268 1.00 0.00 O ATOM 421 CB ARG A 28 11.192 6.189 -0.733 1.00 0.00 C ATOM 422 CG ARG A 28 10.858 5.079 0.272 1.00 0.00 C ATOM 423 CD ARG A 28 11.537 5.379 1.612 1.00 0.00 C ATOM 424 NE ARG A 28 13.010 5.389 1.422 1.00 0.00 N ATOM 425 CZ ARG A 28 13.794 4.929 2.358 1.00 0.00 C ATOM 426 NH1 ARG A 28 13.359 4.831 3.585 1.00 0.00 N ATOM 427 NH2 ARG A 28 15.014 4.568 2.068 1.00 0.00 N ATOM 0 H ARG A 28 9.992 4.451 -2.209 1.00 0.00 H new ATOM 0 HA ARG A 28 12.212 6.381 -2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.896 6.893 -0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.291 6.751 -0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.779 5.009 0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.194 4.115 -0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.201 6.342 1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.259 4.627 2.351 1.00 0.00 H new ATOM 0 HE ARG A 28 13.409 5.756 0.558 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.406 5.114 3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.972 4.471 4.316 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.355 4.645 1.110 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.627 4.208 2.800 1.00 0.00 H new ATOM 441 N ILE A 29 12.579 3.321 -1.703 1.00 0.00 N ATOM 442 CA ILE A 29 13.574 2.275 -1.347 1.00 0.00 C ATOM 443 C ILE A 29 14.088 1.606 -2.622 1.00 0.00 C ATOM 444 O ILE A 29 15.227 1.192 -2.708 1.00 0.00 O ATOM 445 CB ILE A 29 12.884 1.231 -0.471 1.00 0.00 C ATOM 446 CG1 ILE A 29 12.670 1.809 0.928 1.00 0.00 C ATOM 447 CG2 ILE A 29 13.753 -0.024 -0.377 1.00 0.00 C ATOM 448 CD1 ILE A 29 11.578 1.015 1.648 1.00 0.00 C ATOM 0 H ILE A 29 11.670 2.965 -2.000 1.00 0.00 H new ATOM 0 HA ILE A 29 14.413 2.721 -0.813 1.00 0.00 H new ATOM 0 HB ILE A 29 11.922 0.968 -0.912 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.599 1.767 1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.385 2.859 0.859 1.00 0.00 H new ATOM 0 HG21 ILE A 29 13.256 -0.765 0.249 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.906 -0.436 -1.374 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.717 0.233 0.062 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.426 1.428 2.645 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.648 1.080 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.881 -0.029 1.729 1.00 0.00 H new ATOM 460 N LYS A 30 13.245 1.489 -3.605 1.00 0.00 N ATOM 461 CA LYS A 30 13.662 0.835 -4.878 1.00 0.00 C ATOM 462 C LYS A 30 14.646 1.732 -5.627 1.00 0.00 C ATOM 463 O LYS A 30 15.547 1.257 -6.289 1.00 0.00 O ATOM 464 CB LYS A 30 12.434 0.582 -5.756 1.00 0.00 C ATOM 465 CG LYS A 30 11.618 -0.573 -5.172 1.00 0.00 C ATOM 466 CD LYS A 30 12.431 -1.866 -5.257 1.00 0.00 C ATOM 467 CE LYS A 30 11.502 -3.033 -5.599 1.00 0.00 C ATOM 468 NZ LYS A 30 12.315 -4.254 -5.860 1.00 0.00 N ATOM 0 H LYS A 30 12.280 1.819 -3.584 1.00 0.00 H new ATOM 0 HA LYS A 30 14.145 -0.114 -4.646 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.822 1.482 -5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.744 0.344 -6.774 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.359 -0.361 -4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.681 -0.683 -5.718 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.207 -1.771 -6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.935 -2.054 -4.309 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.809 -3.213 -4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.901 -2.789 -6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.685 -5.048 -6.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.959 -4.078 -6.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.870 -4.489 -5.012 1.00 0.00 H new