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= 0.0489 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.0116 X(o=0.012,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 -14.283 0.531 2.983 1.00 0.00 N ATOM 141 CA LEU A 11 -13.144 0.001 2.180 1.00 0.00 C ATOM 142 C LEU A 11 -11.946 0.947 2.296 1.00 0.00 C ATOM 143 O LEU A 11 -10.822 0.515 2.450 1.00 0.00 O ATOM 144 CB LEU A 11 -13.570 -0.120 0.713 1.00 0.00 C ATOM 145 CG LEU A 11 -12.396 -0.605 -0.148 1.00 0.00 C ATOM 146 CD1 LEU A 11 -11.447 0.561 -0.429 1.00 0.00 C ATOM 147 CD2 LEU A 11 -11.637 -1.716 0.584 1.00 0.00 C ATOM 0 HA LEU A 11 -12.859 -0.981 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.404 -0.816 0.626 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.921 0.846 0.349 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.783 -0.994 -1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.614 0.213 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.984 1.347 -0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.065 0.955 0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.805 -2.056 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.255 -1.333 1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.311 -2.551 0.776 1.00 0.00 H new ATOM 159 N LYS A 12 -12.169 2.231 2.227 1.00 0.00 N ATOM 160 CA LYS A 12 -11.031 3.183 2.339 1.00 0.00 C ATOM 161 C LYS A 12 -10.229 2.854 3.596 1.00 0.00 C ATOM 162 O LYS A 12 -9.019 2.955 3.619 1.00 0.00 O ATOM 163 CB LYS A 12 -11.566 4.612 2.429 1.00 0.00 C ATOM 164 CG LYS A 12 -10.396 5.593 2.520 1.00 0.00 C ATOM 165 CD LYS A 12 -9.986 6.031 1.112 1.00 0.00 C ATOM 166 CE LYS A 12 -9.632 7.520 1.124 1.00 0.00 C ATOM 167 NZ LYS A 12 -8.468 7.760 0.225 1.00 0.00 N ATOM 0 H LYS A 12 -13.086 2.659 2.099 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.390 3.096 1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.176 4.838 1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.210 4.716 3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.681 6.461 3.114 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.553 5.124 3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.132 5.446 0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.799 5.845 0.410 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.487 8.111 0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.394 7.840 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.226 8.772 0.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.653 7.207 0.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.712 7.469 -0.743 1.00 0.00 H new ATOM 181 N GLU A 13 -10.897 2.451 4.639 1.00 0.00 N ATOM 182 CA GLU A 13 -10.178 2.101 5.894 1.00 0.00 C ATOM 183 C GLU A 13 -9.460 0.763 5.699 1.00 0.00 C ATOM 184 O GLU A 13 -8.398 0.531 6.242 1.00 0.00 O ATOM 185 CB GLU A 13 -11.183 1.978 7.041 1.00 0.00 C ATOM 186 CG GLU A 13 -10.970 3.123 8.033 1.00 0.00 C ATOM 187 CD GLU A 13 -9.499 3.169 8.451 1.00 0.00 C ATOM 188 OE1 GLU A 13 -8.975 2.130 8.818 1.00 0.00 O ATOM 189 OE2 GLU A 13 -8.922 4.243 8.398 1.00 0.00 O ATOM 0 H GLU A 13 -11.911 2.349 4.677 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.452 2.879 6.133 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.201 2.005 6.651 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.060 1.019 7.545 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.260 4.071 7.579 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.604 2.982 8.909 1.00 0.00 H new ATOM 196 N PHE A 14 -10.034 -0.121 4.925 1.00 0.00 N ATOM 197 CA PHE A 14 -9.390 -1.443 4.694 1.00 0.00 C ATOM 198 C PHE A 14 -8.041 -1.251 4.002 1.00 0.00 C ATOM 199 O PHE A 14 -7.048 -1.833 4.388 1.00 0.00 O ATOM 200 CB PHE A 14 -10.293 -2.304 3.813 1.00 0.00 C ATOM 201 CG PHE A 14 -9.583 -3.594 3.474 1.00 0.00 C ATOM 202 CD1 PHE A 14 -9.197 -4.470 4.496 1.00 0.00 C ATOM 203 CD2 PHE A 14 -9.310 -3.913 2.139 1.00 0.00 C ATOM 204 CE1 PHE A 14 -8.538 -5.665 4.183 1.00 0.00 C ATOM 205 CE2 PHE A 14 -8.651 -5.108 1.826 1.00 0.00 C ATOM 206 CZ PHE A 14 -8.265 -5.984 2.847 1.00 0.00 C ATOM 0 H PHE A 14 -10.922 0.018 4.443 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.235 -1.937 5.653 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.229 -2.516 4.330 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.549 -1.766 2.900 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.408 -4.224 5.526 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.608 -3.238 1.350 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.240 -6.340 4.971 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.440 -5.354 0.796 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.757 -6.906 2.605 1.00 0.00 H new ATOM 216 N GLY A 15 -7.994 -0.437 2.985 1.00 0.00 N ATOM 217 CA GLY A 15 -6.703 -0.212 2.278 1.00 0.00 C ATOM 218 C GLY A 15 -5.791 0.620 3.174 1.00 0.00 C ATOM 219 O GLY A 15 -4.608 0.373 3.279 1.00 0.00 O ATOM 0 H GLY A 15 -8.791 0.081 2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.231 -1.166 2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.875 0.303 1.333 1.00 0.00 H new ATOM 223 N ASN A 16 -6.348 1.599 3.826 1.00 0.00 N ATOM 224 CA ASN A 16 -5.548 2.466 4.735 1.00 0.00 C ATOM 225 C ASN A 16 -4.520 1.614 5.482 1.00 0.00 C ATOM 226 O ASN A 16 -3.350 1.933 5.531 1.00 0.00 O ATOM 227 CB ASN A 16 -6.491 3.127 5.741 1.00 0.00 C ATOM 228 CG ASN A 16 -5.686 4.004 6.701 1.00 0.00 C ATOM 229 OD1 ASN A 16 -5.272 5.090 6.349 1.00 0.00 O ATOM 230 ND2 ASN A 16 -5.445 3.575 7.910 1.00 0.00 N ATOM 0 H ASN A 16 -7.338 1.840 3.768 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.028 3.229 4.156 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.233 3.730 5.217 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.036 2.365 6.299 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.909 4.152 8.559 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.792 2.663 8.206 1.00 0.00 H new ATOM 237 N THR A 17 -4.952 0.527 6.057 1.00 0.00 N ATOM 238 CA THR A 17 -4.014 -0.358 6.796 1.00 0.00 C ATOM 239 C THR A 17 -3.019 -0.988 5.803 1.00 0.00 C ATOM 240 O THR A 17 -2.335 -0.279 5.094 1.00 0.00 O ATOM 241 CB THR A 17 -4.842 -1.421 7.529 1.00 0.00 C ATOM 242 OG1 THR A 17 -3.981 -2.288 8.256 1.00 0.00 O ATOM 243 CG2 THR A 17 -5.670 -2.225 6.522 1.00 0.00 C ATOM 0 H THR A 17 -5.922 0.213 6.046 1.00 0.00 H new ATOM 0 HA THR A 17 -3.434 0.202 7.530 1.00 0.00 H new ATOM 0 HB THR A 17 -5.518 -0.927 8.227 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.516 -2.963 8.723 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.255 -2.978 7.051 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.341 -1.555 5.985 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.004 -2.716 5.813 1.00 0.00 H new ATOM 251 N LEU A 18 -2.934 -2.299 5.763 1.00 0.00 N ATOM 252 CA LEU A 18 -1.995 -3.022 4.837 1.00 0.00 C ATOM 253 C LEU A 18 -1.462 -2.109 3.722 1.00 0.00 C ATOM 254 O LEU A 18 -0.275 -2.012 3.528 1.00 0.00 O ATOM 255 CB LEU A 18 -2.748 -4.211 4.224 1.00 0.00 C ATOM 256 CG LEU A 18 -2.038 -4.702 2.959 1.00 0.00 C ATOM 257 CD1 LEU A 18 -2.405 -6.165 2.705 1.00 0.00 C ATOM 258 CD2 LEU A 18 -2.483 -3.852 1.766 1.00 0.00 C ATOM 0 H LEU A 18 -3.493 -2.917 6.351 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.131 -3.360 5.410 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.812 -5.022 4.950 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.770 -3.917 3.984 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.959 -4.614 3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.900 -6.516 1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.093 -6.771 3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.484 -6.252 2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.979 -4.199 0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.562 -3.942 1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.225 -2.808 1.947 1.00 0.00 H new ATOM 270 N GLU A 19 -2.315 -1.450 2.984 1.00 0.00 N ATOM 271 CA GLU A 19 -1.812 -0.563 1.888 1.00 0.00 C ATOM 272 C GLU A 19 -0.710 0.351 2.425 1.00 0.00 C ATOM 273 O GLU A 19 0.427 0.280 2.004 1.00 0.00 O ATOM 274 CB GLU A 19 -2.959 0.289 1.342 1.00 0.00 C ATOM 275 CG GLU A 19 -2.685 0.627 -0.125 1.00 0.00 C ATOM 276 CD GLU A 19 -3.619 1.753 -0.573 1.00 0.00 C ATOM 277 OE1 GLU A 19 -3.504 2.841 -0.035 1.00 0.00 O ATOM 278 OE2 GLU A 19 -4.434 1.507 -1.447 1.00 0.00 O ATOM 0 H GLU A 19 -3.329 -1.485 3.089 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.409 -1.183 1.087 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.902 -0.250 1.433 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.057 1.204 1.926 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.646 0.930 -0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.837 -0.255 -0.747 1.00 0.00 H new ATOM 285 N ASP A 20 -1.033 1.210 3.349 1.00 0.00 N ATOM 286 CA ASP A 20 0.005 2.123 3.907 1.00 0.00 C ATOM 287 C ASP A 20 1.239 1.301 4.280 1.00 0.00 C ATOM 288 O ASP A 20 2.356 1.778 4.248 1.00 0.00 O ATOM 289 CB ASP A 20 -0.540 2.817 5.157 1.00 0.00 C ATOM 290 CG ASP A 20 -1.195 4.142 4.762 1.00 0.00 C ATOM 291 OD1 ASP A 20 -0.911 4.620 3.676 1.00 0.00 O ATOM 292 OD2 ASP A 20 -1.969 4.656 5.552 1.00 0.00 O ATOM 0 H ASP A 20 -1.968 1.321 3.742 1.00 0.00 H new ATOM 0 HA ASP A 20 0.270 2.876 3.165 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.266 2.175 5.655 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.267 2.996 5.867 1.00 0.00 H new ATOM 297 N LYS A 21 1.037 0.062 4.630 1.00 0.00 N ATOM 298 CA LYS A 21 2.184 -0.816 5.004 1.00 0.00 C ATOM 299 C LYS A 21 3.032 -1.086 3.762 1.00 0.00 C ATOM 300 O LYS A 21 4.245 -1.016 3.793 1.00 0.00 O ATOM 301 CB LYS A 21 1.652 -2.142 5.562 1.00 0.00 C ATOM 302 CG LYS A 21 2.790 -2.902 6.246 1.00 0.00 C ATOM 303 CD LYS A 21 2.219 -3.784 7.358 1.00 0.00 C ATOM 304 CE LYS A 21 3.364 -4.482 8.095 1.00 0.00 C ATOM 305 NZ LYS A 21 3.162 -5.958 8.041 1.00 0.00 N ATOM 0 H LYS A 21 0.121 -0.385 4.674 1.00 0.00 H new ATOM 0 HA LYS A 21 2.792 -0.325 5.763 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.848 -1.953 6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.231 -2.744 4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.321 -3.515 5.518 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.513 -2.200 6.660 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.639 -3.179 8.055 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.539 -4.524 6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.318 -4.218 7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.402 -4.147 9.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.940 -6.433 8.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.258 -6.202 8.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.147 -6.270 7.049 1.00 0.00 H new ATOM 319 N ALA A 22 2.395 -1.382 2.668 1.00 0.00 N ATOM 320 CA ALA A 22 3.140 -1.647 1.408 1.00 0.00 C ATOM 321 C ALA A 22 4.029 -0.447 1.105 1.00 0.00 C ATOM 322 O ALA A 22 5.190 -0.585 0.776 1.00 0.00 O ATOM 323 CB ALA A 22 2.141 -1.854 0.267 1.00 0.00 C ATOM 0 H ALA A 22 1.380 -1.453 2.591 1.00 0.00 H new ATOM 0 HA ALA A 22 3.754 -2.541 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.682 -2.049 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.497 -2.703 0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.532 -0.958 0.150 1.00 0.00 H new ATOM 329 N TRP A 23 3.494 0.733 1.234 1.00 0.00 N ATOM 330 CA TRP A 23 4.290 1.942 0.981 1.00 0.00 C ATOM 331 C TRP A 23 5.373 2.040 2.053 1.00 0.00 C ATOM 332 O TRP A 23 6.458 2.533 1.819 1.00 0.00 O ATOM 333 CB TRP A 23 3.353 3.135 1.070 1.00 0.00 C ATOM 334 CG TRP A 23 3.141 3.704 -0.288 1.00 0.00 C ATOM 335 CD1 TRP A 23 2.141 3.358 -1.129 1.00 0.00 C ATOM 336 CD2 TRP A 23 3.929 4.705 -0.975 1.00 0.00 C ATOM 337 NE1 TRP A 23 2.267 4.095 -2.295 1.00 0.00 N ATOM 338 CE2 TRP A 23 3.359 4.941 -2.246 1.00 0.00 C ATOM 339 CE3 TRP A 23 5.074 5.423 -0.614 1.00 0.00 C ATOM 340 CZ2 TRP A 23 3.913 5.866 -3.133 1.00 0.00 C ATOM 341 CZ3 TRP A 23 5.639 6.355 -1.499 1.00 0.00 C ATOM 342 CH2 TRP A 23 5.058 6.577 -2.758 1.00 0.00 C ATOM 0 H TRP A 23 2.526 0.903 1.508 1.00 0.00 H new ATOM 0 HA TRP A 23 4.763 1.914 -0.001 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.399 2.830 1.501 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.774 3.892 1.731 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.371 2.628 -0.926 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.633 4.022 -3.091 1.00 0.00 H new ATOM 0 HE3 TRP A 23 5.527 5.259 0.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.462 6.031 -4.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.524 6.903 -1.210 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.494 7.296 -3.436 1.00 0.00 H new ATOM 353 N GLU A 24 5.081 1.556 3.231 1.00 0.00 N ATOM 354 CA GLU A 24 6.080 1.593 4.326 1.00 0.00 C ATOM 355 C GLU A 24 7.251 0.685 3.953 1.00 0.00 C ATOM 356 O GLU A 24 8.352 0.833 4.445 1.00 0.00 O ATOM 357 CB GLU A 24 5.429 1.085 5.609 1.00 0.00 C ATOM 358 CG GLU A 24 6.410 1.226 6.774 1.00 0.00 C ATOM 359 CD GLU A 24 5.762 0.695 8.054 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.744 1.239 8.449 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.294 -0.247 8.617 1.00 0.00 O ATOM 0 H GLU A 24 4.186 1.135 3.478 1.00 0.00 H new ATOM 0 HA GLU A 24 6.437 2.612 4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.520 1.650 5.816 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.136 0.042 5.491 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.325 0.674 6.561 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.691 2.271 6.902 1.00 0.00 H new ATOM 368 N VAL A 25 7.013 -0.256 3.081 1.00 0.00 N ATOM 369 CA VAL A 25 8.091 -1.183 2.659 1.00 0.00 C ATOM 370 C VAL A 25 8.956 -0.496 1.602 1.00 0.00 C ATOM 371 O VAL A 25 10.117 -0.811 1.433 1.00 0.00 O ATOM 372 CB VAL A 25 7.446 -2.448 2.083 1.00 0.00 C ATOM 373 CG1 VAL A 25 8.431 -3.173 1.168 1.00 0.00 C ATOM 374 CG2 VAL A 25 7.041 -3.377 3.229 1.00 0.00 C ATOM 0 H VAL A 25 6.108 -0.421 2.641 1.00 0.00 H new ATOM 0 HA VAL A 25 8.721 -1.452 3.507 1.00 0.00 H new ATOM 0 HB VAL A 25 6.566 -2.166 1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.961 -4.070 0.765 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.718 -2.515 0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.318 -3.453 1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.582 -4.278 2.822 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.925 -3.649 3.806 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.328 -2.867 3.876 1.00 0.00 H new ATOM 384 N ILE A 26 8.401 0.444 0.892 1.00 0.00 N ATOM 385 CA ILE A 26 9.194 1.156 -0.143 1.00 0.00 C ATOM 386 C ILE A 26 10.363 1.868 0.534 1.00 0.00 C ATOM 387 O ILE A 26 11.339 2.221 -0.094 1.00 0.00 O ATOM 388 CB ILE A 26 8.310 2.183 -0.840 1.00 0.00 C ATOM 389 CG1 ILE A 26 7.157 1.461 -1.531 1.00 0.00 C ATOM 390 CG2 ILE A 26 9.131 2.948 -1.879 1.00 0.00 C ATOM 391 CD1 ILE A 26 6.051 2.466 -1.847 1.00 0.00 C ATOM 0 H ILE A 26 7.432 0.749 0.984 1.00 0.00 H new ATOM 0 HA ILE A 26 9.569 0.444 -0.878 1.00 0.00 H new ATOM 0 HB ILE A 26 7.917 2.887 -0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.507 0.987 -2.448 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.772 0.668 -0.889 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.496 3.682 -2.376 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.958 3.459 -1.385 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.525 2.250 -2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.225 1.955 -2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.696 2.919 -0.921 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.442 3.243 -2.504 1.00 0.00 H new ATOM 403 N ASN A 27 10.263 2.084 1.816 1.00 0.00 N ATOM 404 CA ASN A 27 11.363 2.775 2.547 1.00 0.00 C ATOM 405 C ASN A 27 12.386 1.746 3.033 1.00 0.00 C ATOM 406 O ASN A 27 13.529 2.069 3.290 1.00 0.00 O ATOM 407 CB ASN A 27 10.785 3.527 3.747 1.00 0.00 C ATOM 408 CG ASN A 27 11.552 4.836 3.949 1.00 0.00 C ATOM 409 OD1 ASN A 27 11.050 5.900 3.648 1.00 0.00 O ATOM 410 ND2 ASN A 27 12.756 4.801 4.449 1.00 0.00 N ATOM 0 H ASN A 27 9.466 1.811 2.391 1.00 0.00 H new ATOM 0 HA ASN A 27 11.853 3.481 1.877 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.727 3.735 3.584 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.855 2.911 4.643 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.276 5.667 4.587 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.177 3.907 4.702 1.00 0.00 H new ATOM 417 N ARG A 28 11.992 0.507 3.155 1.00 0.00 N ATOM 418 CA ARG A 28 12.955 -0.533 3.617 1.00 0.00 C ATOM 419 C ARG A 28 13.618 -1.168 2.396 1.00 0.00 C ATOM 420 O ARG A 28 14.641 -1.817 2.491 1.00 0.00 O ATOM 421 CB ARG A 28 12.216 -1.610 4.417 1.00 0.00 C ATOM 422 CG ARG A 28 11.344 -2.454 3.477 1.00 0.00 C ATOM 423 CD ARG A 28 11.698 -3.935 3.640 1.00 0.00 C ATOM 424 NE ARG A 28 13.116 -4.144 3.249 1.00 0.00 N ATOM 425 CZ ARG A 28 13.466 -5.225 2.608 1.00 0.00 C ATOM 426 NH1 ARG A 28 12.932 -6.373 2.925 1.00 0.00 N ATOM 427 NH2 ARG A 28 14.350 -5.159 1.651 1.00 0.00 N ATOM 0 H ARG A 28 11.050 0.171 2.956 1.00 0.00 H new ATOM 0 HA ARG A 28 13.710 -0.075 4.255 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.933 -2.248 4.933 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.595 -1.145 5.183 1.00 0.00 H new ATOM 0 HG2 ARG A 28 10.289 -2.295 3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.500 -2.144 2.444 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.543 -4.247 4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.043 -4.548 3.021 1.00 0.00 H new ATOM 0 HE ARG A 28 13.817 -3.441 3.482 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.241 -6.425 3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.205 -7.218 2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.768 -4.262 1.404 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.623 -6.004 1.150 1.00 0.00 H new ATOM 441 N ILE A 29 13.028 -0.986 1.249 1.00 0.00 N ATOM 442 CA ILE A 29 13.594 -1.570 0.004 1.00 0.00 C ATOM 443 C ILE A 29 14.243 -0.464 -0.826 1.00 0.00 C ATOM 444 O ILE A 29 15.218 -0.679 -1.519 1.00 0.00 O ATOM 445 CB ILE A 29 12.455 -2.200 -0.796 1.00 0.00 C ATOM 446 CG1 ILE A 29 12.038 -3.514 -0.134 1.00 0.00 C ATOM 447 CG2 ILE A 29 12.912 -2.474 -2.230 1.00 0.00 C ATOM 448 CD1 ILE A 29 10.633 -3.899 -0.600 1.00 0.00 C ATOM 0 H ILE A 29 12.169 -0.452 1.120 1.00 0.00 H new ATOM 0 HA ILE A 29 14.343 -2.323 0.250 1.00 0.00 H new ATOM 0 HB ILE A 29 11.609 -1.513 -0.817 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.746 -4.303 -0.390 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.056 -3.408 0.951 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.094 -2.923 -2.793 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.207 -1.537 -2.703 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.761 -3.157 -2.217 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.337 -4.836 -0.128 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.930 -3.114 -0.322 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.630 -4.022 -1.683 1.00 0.00 H new ATOM 460 N LYS A 30 13.696 0.713 -0.769 1.00 0.00 N ATOM 461 CA LYS A 30 14.261 1.839 -1.564 1.00 0.00 C ATOM 462 C LYS A 30 15.612 2.260 -0.986 1.00 0.00 C ATOM 463 O LYS A 30 16.513 2.635 -1.709 1.00 0.00 O ATOM 464 CB LYS A 30 13.300 3.029 -1.529 1.00 0.00 C ATOM 465 CG LYS A 30 13.864 4.167 -2.381 1.00 0.00 C ATOM 466 CD LYS A 30 12.823 4.592 -3.419 1.00 0.00 C ATOM 467 CE LYS A 30 13.185 3.994 -4.780 1.00 0.00 C ATOM 468 NZ LYS A 30 12.071 3.123 -5.251 1.00 0.00 N ATOM 0 H LYS A 30 12.879 0.948 -0.205 1.00 0.00 H new ATOM 0 HA LYS A 30 14.397 1.511 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.321 2.730 -1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.158 3.365 -0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.128 5.014 -1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.778 3.844 -2.879 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.832 4.256 -3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.784 5.679 -3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.369 4.790 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.105 3.415 -4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.316 2.716 -6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.916 2.356 -4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.203 3.688 -5.340 1.00 0.00 H new