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= -0.0701 X(o=-0.07,f=0.0099) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.163 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.0179 X(o=-0.018,f=-0.014) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 13.708 3.051 0.846 1.00 0.00 N ATOM 141 CA LEU A 11 12.717 1.942 0.820 1.00 0.00 C ATOM 142 C LEU A 11 11.457 2.363 1.580 1.00 0.00 C ATOM 143 O LEU A 11 10.353 2.161 1.118 1.00 0.00 O ATOM 144 CB LEU A 11 13.334 0.703 1.472 1.00 0.00 C ATOM 145 CG LEU A 11 12.476 -0.529 1.175 1.00 0.00 C ATOM 146 CD1 LEU A 11 11.124 -0.387 1.872 1.00 0.00 C ATOM 147 CD2 LEU A 11 12.261 -0.656 -0.335 1.00 0.00 C ATOM 0 HA LEU A 11 12.447 1.711 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.346 0.550 1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.413 0.850 2.549 1.00 0.00 H new ATOM 0 HG LEU A 11 12.984 -1.420 1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.512 -1.264 1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.277 -0.301 2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.617 0.506 1.505 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.650 -1.534 -0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.755 0.235 -0.707 1.00 0.00 H new ATOM 0 HD23 LEU A 11 13.225 -0.759 -0.832 1.00 0.00 H new ATOM 159 N LYS A 12 11.604 2.949 2.737 1.00 0.00 N ATOM 160 CA LYS A 12 10.400 3.380 3.498 1.00 0.00 C ATOM 161 C LYS A 12 9.533 4.250 2.591 1.00 0.00 C ATOM 162 O LYS A 12 8.321 4.241 2.674 1.00 0.00 O ATOM 163 CB LYS A 12 10.829 4.184 4.726 1.00 0.00 C ATOM 164 CG LYS A 12 9.591 4.606 5.519 1.00 0.00 C ATOM 165 CD LYS A 12 9.905 4.571 7.015 1.00 0.00 C ATOM 166 CE LYS A 12 8.875 5.411 7.773 1.00 0.00 C ATOM 167 NZ LYS A 12 9.202 5.403 9.227 1.00 0.00 N ATOM 0 H LYS A 12 12.499 3.146 3.184 1.00 0.00 H new ATOM 0 HA LYS A 12 9.835 2.507 3.825 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.489 3.585 5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.394 5.064 4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.283 5.609 5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.759 3.939 5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.889 3.543 7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.908 4.957 7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.874 6.433 7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.874 5.011 7.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.502 5.974 9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.181 4.426 9.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.151 5.804 9.372 1.00 0.00 H new ATOM 181 N GLU A 13 10.149 4.995 1.716 1.00 0.00 N ATOM 182 CA GLU A 13 9.371 5.860 0.789 1.00 0.00 C ATOM 183 C GLU A 13 8.741 4.985 -0.298 1.00 0.00 C ATOM 184 O GLU A 13 7.668 5.267 -0.791 1.00 0.00 O ATOM 185 CB GLU A 13 10.304 6.885 0.142 1.00 0.00 C ATOM 186 CG GLU A 13 9.841 8.298 0.504 1.00 0.00 C ATOM 187 CD GLU A 13 8.343 8.431 0.226 1.00 0.00 C ATOM 188 OE1 GLU A 13 7.982 8.527 -0.936 1.00 0.00 O ATOM 189 OE2 GLU A 13 7.581 8.433 1.179 1.00 0.00 O ATOM 0 H GLU A 13 11.162 5.041 1.603 1.00 0.00 H new ATOM 0 HA GLU A 13 8.590 6.383 1.341 1.00 0.00 H new ATOM 0 HB2 GLU A 13 11.327 6.728 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.306 6.758 -0.941 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.046 8.501 1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.396 9.034 -0.077 1.00 0.00 H new ATOM 196 N PHE A 14 9.406 3.925 -0.677 1.00 0.00 N ATOM 197 CA PHE A 14 8.851 3.033 -1.733 1.00 0.00 C ATOM 198 C PHE A 14 7.558 2.382 -1.236 1.00 0.00 C ATOM 199 O PHE A 14 6.575 2.311 -1.947 1.00 0.00 O ATOM 200 CB PHE A 14 9.870 1.945 -2.072 1.00 0.00 C ATOM 201 CG PHE A 14 9.326 1.073 -3.178 1.00 0.00 C ATOM 202 CD1 PHE A 14 8.639 1.653 -4.252 1.00 0.00 C ATOM 203 CD2 PHE A 14 9.508 -0.314 -3.131 1.00 0.00 C ATOM 204 CE1 PHE A 14 8.134 0.844 -5.278 1.00 0.00 C ATOM 205 CE2 PHE A 14 9.003 -1.122 -4.157 1.00 0.00 C ATOM 206 CZ PHE A 14 8.317 -0.543 -5.231 1.00 0.00 C ATOM 0 H PHE A 14 10.310 3.640 -0.300 1.00 0.00 H new ATOM 0 HA PHE A 14 8.638 3.624 -2.624 1.00 0.00 H new ATOM 0 HB2 PHE A 14 10.812 2.398 -2.381 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.081 1.342 -1.189 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.499 2.723 -4.289 1.00 0.00 H new ATOM 0 HD2 PHE A 14 10.038 -0.761 -2.303 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.603 1.291 -6.106 1.00 0.00 H new ATOM 0 HE2 PHE A 14 9.143 -2.192 -4.120 1.00 0.00 H new ATOM 0 HZ PHE A 14 7.929 -1.166 -6.023 1.00 0.00 H new ATOM 216 N GLY A 15 7.550 1.911 -0.021 1.00 0.00 N ATOM 217 CA GLY A 15 6.318 1.270 0.520 1.00 0.00 C ATOM 218 C GLY A 15 5.327 2.358 0.934 1.00 0.00 C ATOM 219 O GLY A 15 4.247 2.084 1.418 1.00 0.00 O ATOM 0 H GLY A 15 8.342 1.942 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.871 0.621 -0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.566 0.642 1.376 1.00 0.00 H new ATOM 223 N ASN A 16 5.696 3.595 0.754 1.00 0.00 N ATOM 224 CA ASN A 16 4.802 4.713 1.134 1.00 0.00 C ATOM 225 C ASN A 16 3.981 5.156 -0.082 1.00 0.00 C ATOM 226 O ASN A 16 2.769 5.192 -0.047 1.00 0.00 O ATOM 227 CB ASN A 16 5.662 5.876 1.625 1.00 0.00 C ATOM 228 CG ASN A 16 4.788 6.880 2.379 1.00 0.00 C ATOM 229 OD1 ASN A 16 4.717 8.036 2.013 1.00 0.00 O ATOM 230 ND2 ASN A 16 4.116 6.484 3.426 1.00 0.00 N ATOM 0 H ASN A 16 6.591 3.878 0.355 1.00 0.00 H new ATOM 0 HA ASN A 16 4.120 4.393 1.922 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.453 5.506 2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.148 6.364 0.780 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.531 7.145 3.937 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.176 5.513 3.733 1.00 0.00 H new ATOM 237 N THR A 17 4.638 5.500 -1.155 1.00 0.00 N ATOM 238 CA THR A 17 3.912 5.948 -2.376 1.00 0.00 C ATOM 239 C THR A 17 2.993 4.818 -2.882 1.00 0.00 C ATOM 240 O THR A 17 2.247 4.244 -2.115 1.00 0.00 O ATOM 241 CB THR A 17 4.949 6.343 -3.436 1.00 0.00 C ATOM 242 OG1 THR A 17 4.296 6.924 -4.557 1.00 0.00 O ATOM 243 CG2 THR A 17 5.741 5.107 -3.873 1.00 0.00 C ATOM 0 H THR A 17 5.655 5.490 -1.239 1.00 0.00 H new ATOM 0 HA THR A 17 3.282 6.810 -2.155 1.00 0.00 H new ATOM 0 HB THR A 17 5.637 7.073 -3.009 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.963 7.176 -5.230 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.476 5.393 -4.626 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.252 4.679 -3.011 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.059 4.368 -4.294 1.00 0.00 H new ATOM 251 N LEU A 18 3.033 4.520 -4.163 1.00 0.00 N ATOM 252 CA LEU A 18 2.171 3.449 -4.764 1.00 0.00 C ATOM 253 C LEU A 18 1.693 2.435 -3.717 1.00 0.00 C ATOM 254 O LEU A 18 0.543 2.071 -3.701 1.00 0.00 O ATOM 255 CB LEU A 18 2.983 2.725 -5.845 1.00 0.00 C ATOM 256 CG LEU A 18 2.298 1.411 -6.228 1.00 0.00 C ATOM 257 CD1 LEU A 18 2.715 1.013 -7.645 1.00 0.00 C ATOM 258 CD2 LEU A 18 2.721 0.314 -5.247 1.00 0.00 C ATOM 0 H LEU A 18 3.644 4.988 -4.833 1.00 0.00 H new ATOM 0 HA LEU A 18 1.283 3.919 -5.188 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.082 3.362 -6.724 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.991 2.526 -5.481 1.00 0.00 H new ATOM 0 HG LEU A 18 1.216 1.539 -6.190 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.228 0.077 -7.918 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.419 1.795 -8.345 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.797 0.883 -7.683 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.235 -0.623 -5.517 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.803 0.186 -5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.427 0.597 -4.236 1.00 0.00 H new ATOM 270 N GLU A 19 2.553 1.965 -2.855 1.00 0.00 N ATOM 271 CA GLU A 19 2.107 0.964 -1.834 1.00 0.00 C ATOM 272 C GLU A 19 0.820 1.438 -1.154 1.00 0.00 C ATOM 273 O GLU A 19 -0.230 0.852 -1.320 1.00 0.00 O ATOM 274 CB GLU A 19 3.198 0.780 -0.780 1.00 0.00 C ATOM 275 CG GLU A 19 3.509 -0.710 -0.630 1.00 0.00 C ATOM 276 CD GLU A 19 4.375 -0.931 0.612 1.00 0.00 C ATOM 277 OE1 GLU A 19 3.902 -0.640 1.698 1.00 0.00 O ATOM 278 OE2 GLU A 19 5.495 -1.387 0.456 1.00 0.00 O ATOM 0 H GLU A 19 3.538 2.226 -2.810 1.00 0.00 H new ATOM 0 HA GLU A 19 1.918 0.015 -2.335 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.097 1.323 -1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.871 1.193 0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.583 -1.278 -0.546 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.027 -1.075 -1.517 1.00 0.00 H new ATOM 285 N ASP A 20 0.891 2.484 -0.383 1.00 0.00 N ATOM 286 CA ASP A 20 -0.336 2.980 0.307 1.00 0.00 C ATOM 287 C ASP A 20 -1.488 3.034 -0.697 1.00 0.00 C ATOM 288 O ASP A 20 -2.644 2.918 -0.343 1.00 0.00 O ATOM 289 CB ASP A 20 -0.080 4.381 0.866 1.00 0.00 C ATOM 290 CG ASP A 20 -0.577 4.453 2.311 1.00 0.00 C ATOM 291 OD1 ASP A 20 -0.195 3.597 3.092 1.00 0.00 O ATOM 292 OD2 ASP A 20 -1.332 5.363 2.612 1.00 0.00 O ATOM 0 H ASP A 20 1.741 3.017 -0.199 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.592 2.308 1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.985 4.612 0.825 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.592 5.126 0.257 1.00 0.00 H new ATOM 297 N LYS A 21 -1.173 3.209 -1.949 1.00 0.00 N ATOM 298 CA LYS A 21 -2.237 3.269 -2.993 1.00 0.00 C ATOM 299 C LYS A 21 -2.845 1.878 -3.173 1.00 0.00 C ATOM 300 O LYS A 21 -4.048 1.712 -3.223 1.00 0.00 O ATOM 301 CB LYS A 21 -1.628 3.744 -4.319 1.00 0.00 C ATOM 302 CG LYS A 21 -2.749 4.135 -5.285 1.00 0.00 C ATOM 303 CD LYS A 21 -2.931 5.654 -5.269 1.00 0.00 C ATOM 304 CE LYS A 21 -2.178 6.271 -6.449 1.00 0.00 C ATOM 305 NZ LYS A 21 -2.634 7.676 -6.648 1.00 0.00 N ATOM 0 H LYS A 21 -0.220 3.314 -2.298 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.014 3.968 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.970 4.595 -4.145 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.017 2.953 -4.755 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.509 3.798 -6.293 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.679 3.644 -4.998 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.990 5.905 -5.329 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.558 6.066 -4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.105 6.249 -6.261 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.356 5.688 -7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.123 8.097 -7.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.655 7.685 -6.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.443 8.228 -5.788 1.00 0.00 H new ATOM 319 N ALA A 22 -2.017 0.878 -3.258 1.00 0.00 N ATOM 320 CA ALA A 22 -2.521 -0.511 -3.419 1.00 0.00 C ATOM 321 C ALA A 22 -3.517 -0.802 -2.304 1.00 0.00 C ATOM 322 O ALA A 22 -4.599 -1.304 -2.534 1.00 0.00 O ATOM 323 CB ALA A 22 -1.341 -1.484 -3.329 1.00 0.00 C ATOM 0 H ALA A 22 -1.001 0.965 -3.222 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.011 -0.628 -4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.702 -2.506 -3.446 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.624 -1.260 -4.118 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.856 -1.380 -2.358 1.00 0.00 H new ATOM 329 N TRP A 23 -3.164 -0.471 -1.096 1.00 0.00 N ATOM 330 CA TRP A 23 -4.074 -0.698 0.036 1.00 0.00 C ATOM 331 C TRP A 23 -5.281 0.224 -0.122 1.00 0.00 C ATOM 332 O TRP A 23 -6.389 -0.110 0.249 1.00 0.00 O ATOM 333 CB TRP A 23 -3.317 -0.356 1.308 1.00 0.00 C ATOM 334 CG TRP A 23 -3.015 -1.606 2.057 1.00 0.00 C ATOM 335 CD1 TRP A 23 -1.883 -2.333 1.934 1.00 0.00 C ATOM 336 CD2 TRP A 23 -3.837 -2.285 3.036 1.00 0.00 C ATOM 337 NE1 TRP A 23 -1.960 -3.422 2.787 1.00 0.00 N ATOM 338 CE2 TRP A 23 -3.151 -3.434 3.489 1.00 0.00 C ATOM 339 CE3 TRP A 23 -5.101 -2.009 3.567 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -3.708 -4.285 4.444 1.00 0.00 C ATOM 341 CZ3 TRP A 23 -5.670 -2.860 4.528 1.00 0.00 C ATOM 342 CH2 TRP A 23 -4.974 -3.998 4.966 1.00 0.00 C ATOM 0 H TRP A 23 -2.269 -0.047 -0.851 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.418 -1.732 0.074 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.392 0.167 1.064 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.910 0.317 1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.055 -2.103 1.279 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.229 -4.127 2.885 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.643 -1.136 3.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.167 -5.158 4.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.647 -2.638 4.932 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.415 -4.651 5.705 1.00 0.00 H new ATOM 353 N GLU A 24 -5.070 1.382 -0.688 1.00 0.00 N ATOM 354 CA GLU A 24 -6.190 2.331 -0.895 1.00 0.00 C ATOM 355 C GLU A 24 -7.177 1.717 -1.885 1.00 0.00 C ATOM 356 O GLU A 24 -8.347 2.045 -1.903 1.00 0.00 O ATOM 357 CB GLU A 24 -5.640 3.634 -1.466 1.00 0.00 C ATOM 358 CG GLU A 24 -6.770 4.657 -1.595 1.00 0.00 C ATOM 359 CD GLU A 24 -7.064 5.269 -0.224 1.00 0.00 C ATOM 360 OE1 GLU A 24 -6.511 4.785 0.749 1.00 0.00 O ATOM 361 OE2 GLU A 24 -7.837 6.212 -0.172 1.00 0.00 O ATOM 0 H GLU A 24 -4.161 1.709 -1.017 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.693 2.532 0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.855 4.024 -0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.187 3.453 -2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.489 5.438 -2.301 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.665 4.178 -1.991 1.00 0.00 H new ATOM 368 N VAL A 25 -6.706 0.822 -2.711 1.00 0.00 N ATOM 369 CA VAL A 25 -7.595 0.173 -3.705 1.00 0.00 C ATOM 370 C VAL A 25 -8.416 -0.912 -3.008 1.00 0.00 C ATOM 371 O VAL A 25 -9.494 -1.265 -3.443 1.00 0.00 O ATOM 372 CB VAL A 25 -6.725 -0.441 -4.806 1.00 0.00 C ATOM 373 CG1 VAL A 25 -7.502 -1.530 -5.543 1.00 0.00 C ATOM 374 CG2 VAL A 25 -6.318 0.651 -5.797 1.00 0.00 C ATOM 0 H VAL A 25 -5.734 0.513 -2.736 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.277 0.901 -4.145 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.836 -0.882 -4.355 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.874 -1.960 -6.324 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.791 -2.310 -4.839 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.396 -1.098 -5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.699 0.217 -6.582 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.211 1.091 -6.241 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.754 1.424 -5.275 1.00 0.00 H new ATOM 384 N ILE A 26 -7.918 -1.439 -1.926 1.00 0.00 N ATOM 385 CA ILE A 26 -8.676 -2.490 -1.201 1.00 0.00 C ATOM 386 C ILE A 26 -10.018 -1.910 -0.756 1.00 0.00 C ATOM 387 O ILE A 26 -10.970 -2.625 -0.516 1.00 0.00 O ATOM 388 CB ILE A 26 -7.882 -2.935 0.022 1.00 0.00 C ATOM 389 CG1 ILE A 26 -6.560 -3.549 -0.436 1.00 0.00 C ATOM 390 CG2 ILE A 26 -8.683 -3.976 0.804 1.00 0.00 C ATOM 391 CD1 ILE A 26 -5.595 -3.616 0.747 1.00 0.00 C ATOM 0 H ILE A 26 -7.020 -1.187 -1.514 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.841 -3.347 -1.853 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.687 -2.076 0.663 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.730 -4.548 -0.838 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.128 -2.952 -1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.113 -4.292 1.678 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.629 -3.541 1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.879 -4.838 0.167 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.651 -4.054 0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.416 -2.611 1.128 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.028 -4.231 1.535 1.00 0.00 H new ATOM 403 N ASN A 27 -10.094 -0.612 -0.641 1.00 0.00 N ATOM 404 CA ASN A 27 -11.366 0.031 -0.208 1.00 0.00 C ATOM 405 C ASN A 27 -12.287 0.232 -1.417 1.00 0.00 C ATOM 406 O ASN A 27 -13.489 0.335 -1.279 1.00 0.00 O ATOM 407 CB ASN A 27 -11.058 1.389 0.427 1.00 0.00 C ATOM 408 CG ASN A 27 -12.359 2.040 0.900 1.00 0.00 C ATOM 409 OD1 ASN A 27 -12.711 3.115 0.458 1.00 0.00 O ATOM 410 ND2 ASN A 27 -13.095 1.428 1.788 1.00 0.00 N ATOM 0 H ASN A 27 -9.326 0.033 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.863 -0.611 0.519 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -10.376 1.263 1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.558 2.035 -0.295 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -13.965 1.853 2.110 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -12.800 0.525 2.160 1.00 0.00 H new ATOM 417 N ARG A 28 -11.736 0.287 -2.601 1.00 0.00 N ATOM 418 CA ARG A 28 -12.591 0.480 -3.808 1.00 0.00 C ATOM 419 C ARG A 28 -13.010 -0.886 -4.352 1.00 0.00 C ATOM 420 O ARG A 28 -13.926 -1.003 -5.142 1.00 0.00 O ATOM 421 CB ARG A 28 -11.806 1.240 -4.881 1.00 0.00 C ATOM 422 CG ARG A 28 -10.717 0.338 -5.476 1.00 0.00 C ATOM 423 CD ARG A 28 -10.832 0.340 -7.003 1.00 0.00 C ATOM 424 NE ARG A 28 -12.165 -0.183 -7.394 1.00 0.00 N ATOM 425 CZ ARG A 28 -12.298 -0.889 -8.483 1.00 0.00 C ATOM 426 NH1 ARG A 28 -12.280 -0.301 -9.648 1.00 0.00 N ATOM 427 NH2 ARG A 28 -12.449 -2.183 -8.407 1.00 0.00 N ATOM 0 H ARG A 28 -10.736 0.207 -2.784 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.477 1.055 -3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -12.482 1.575 -5.668 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.354 2.132 -4.448 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.731 0.692 -5.174 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.822 -0.677 -5.094 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.698 1.351 -7.388 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.045 -0.275 -7.440 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.979 0.010 -6.810 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.162 0.710 -9.707 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.384 -0.853 -10.499 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.463 -2.642 -7.496 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.553 -2.735 -9.258 1.00 0.00 H new ATOM 441 N ILE A 29 -12.334 -1.917 -3.935 1.00 0.00 N ATOM 442 CA ILE A 29 -12.666 -3.286 -4.417 1.00 0.00 C ATOM 443 C ILE A 29 -13.398 -4.048 -3.309 1.00 0.00 C ATOM 444 O ILE A 29 -14.165 -4.957 -3.536 1.00 0.00 O ATOM 445 CB ILE A 29 -11.359 -4.015 -4.734 1.00 0.00 C ATOM 446 CG1 ILE A 29 -10.816 -3.528 -6.079 1.00 0.00 C ATOM 447 CG2 ILE A 29 -11.594 -5.530 -4.795 1.00 0.00 C ATOM 448 CD1 ILE A 29 -9.330 -3.877 -6.186 1.00 0.00 C ATOM 0 H ILE A 29 -11.558 -1.870 -3.275 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.298 -3.228 -5.303 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.636 -3.802 -3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.369 -3.992 -6.896 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.955 -2.451 -6.171 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.655 -6.035 -5.021 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.971 -5.879 -3.834 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.323 -5.754 -5.573 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.943 -3.530 -7.144 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.783 -3.393 -5.377 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.204 -4.957 -6.113 1.00 0.00 H new ATOM 460 N LYS A 30 -13.122 -3.688 -2.109 1.00 0.00 N ATOM 461 CA LYS A 30 -13.737 -4.375 -0.939 1.00 0.00 C ATOM 462 C LYS A 30 -15.191 -3.952 -0.778 1.00 0.00 C ATOM 463 O LYS A 30 -16.077 -4.772 -0.649 1.00 0.00 O ATOM 464 CB LYS A 30 -12.962 -4.008 0.329 1.00 0.00 C ATOM 465 CG LYS A 30 -13.631 -4.658 1.542 1.00 0.00 C ATOM 466 CD LYS A 30 -13.792 -3.619 2.654 1.00 0.00 C ATOM 467 CE LYS A 30 -15.108 -3.864 3.394 1.00 0.00 C ATOM 468 NZ LYS A 30 -14.939 -4.997 4.347 1.00 0.00 N ATOM 0 H LYS A 30 -12.483 -2.930 -1.870 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.698 -5.452 -1.103 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.929 -4.345 0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.936 -2.925 0.451 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -14.605 -5.060 1.262 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.030 -5.496 1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.955 -3.682 3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.781 -2.614 2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.408 -2.964 3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -15.902 -4.089 2.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.834 -5.164 4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.672 -5.855 3.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.194 -4.765 5.034 1.00 0.00 H new