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= -0.061 K(o=-0.061,f=-1.7!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 21 LYS NZ :NH3+ -158:sc= -0.611 (180deg=-1.2!) USER MOD Single : A 27 ASN : amide:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 13.419 -0.936 -0.492 1.00 0.00 N ATOM 141 CA LEU A 11 12.099 -1.347 0.050 1.00 0.00 C ATOM 142 C LEU A 11 11.242 -0.111 0.334 1.00 0.00 C ATOM 143 O LEU A 11 10.067 -0.082 0.031 1.00 0.00 O ATOM 144 CB LEU A 11 12.322 -2.128 1.340 1.00 0.00 C ATOM 145 CG LEU A 11 10.978 -2.504 1.950 1.00 0.00 C ATOM 146 CD1 LEU A 11 10.882 -4.025 2.051 1.00 0.00 C ATOM 147 CD2 LEU A 11 10.873 -1.888 3.344 1.00 0.00 C ATOM 0 HA LEU A 11 11.580 -1.971 -0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.904 -3.027 1.137 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.897 -1.528 2.045 1.00 0.00 H new ATOM 0 HG LEU A 11 10.167 -2.130 1.325 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.922 -4.301 2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.968 -4.462 1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.688 -4.399 2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.913 -2.153 3.787 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.680 -2.268 3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.951 -0.803 3.269 1.00 0.00 H new ATOM 159 N LYS A 12 11.813 0.913 0.908 1.00 0.00 N ATOM 160 CA LYS A 12 11.012 2.134 1.194 1.00 0.00 C ATOM 161 C LYS A 12 10.309 2.572 -0.089 1.00 0.00 C ATOM 162 O LYS A 12 9.183 3.029 -0.071 1.00 0.00 O ATOM 163 CB LYS A 12 11.934 3.251 1.684 1.00 0.00 C ATOM 164 CG LYS A 12 11.108 4.505 1.978 1.00 0.00 C ATOM 165 CD LYS A 12 12.030 5.620 2.474 1.00 0.00 C ATOM 166 CE LYS A 12 13.236 5.739 1.540 1.00 0.00 C ATOM 167 NZ LYS A 12 13.798 7.116 1.629 1.00 0.00 N ATOM 0 H LYS A 12 12.793 0.956 1.189 1.00 0.00 H new ATOM 0 HA LYS A 12 10.273 1.920 1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.463 2.932 2.582 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.690 3.470 0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.583 4.826 1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.349 4.285 2.729 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.489 6.565 2.508 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.363 5.406 3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.995 5.006 1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.938 5.522 0.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.618 7.198 0.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.072 7.806 1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.097 7.307 2.607 1.00 0.00 H new ATOM 181 N GLU A 13 10.965 2.425 -1.205 1.00 0.00 N ATOM 182 CA GLU A 13 10.341 2.819 -2.497 1.00 0.00 C ATOM 183 C GLU A 13 9.261 1.797 -2.863 1.00 0.00 C ATOM 184 O GLU A 13 8.264 2.126 -3.473 1.00 0.00 O ATOM 185 CB GLU A 13 11.409 2.845 -3.593 1.00 0.00 C ATOM 186 CG GLU A 13 12.353 4.026 -3.357 1.00 0.00 C ATOM 187 CD GLU A 13 13.584 3.883 -4.255 1.00 0.00 C ATOM 188 OE1 GLU A 13 13.444 4.067 -5.453 1.00 0.00 O ATOM 189 OE2 GLU A 13 14.646 3.592 -3.729 1.00 0.00 O ATOM 0 H GLU A 13 11.910 2.048 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 13 9.895 3.809 -2.403 1.00 0.00 H new ATOM 0 HB2 GLU A 13 11.970 1.911 -3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.938 2.932 -4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.840 4.964 -3.571 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.655 4.060 -2.310 1.00 0.00 H new ATOM 196 N PHE A 14 9.455 0.557 -2.497 1.00 0.00 N ATOM 197 CA PHE A 14 8.444 -0.486 -2.826 1.00 0.00 C ATOM 198 C PHE A 14 7.127 -0.178 -2.110 1.00 0.00 C ATOM 199 O PHE A 14 6.060 -0.291 -2.679 1.00 0.00 O ATOM 200 CB PHE A 14 8.957 -1.856 -2.381 1.00 0.00 C ATOM 201 CG PHE A 14 7.960 -2.918 -2.779 1.00 0.00 C ATOM 202 CD1 PHE A 14 7.576 -3.052 -4.119 1.00 0.00 C ATOM 203 CD2 PHE A 14 7.420 -3.770 -1.808 1.00 0.00 C ATOM 204 CE1 PHE A 14 6.653 -4.037 -4.487 1.00 0.00 C ATOM 205 CE2 PHE A 14 6.497 -4.756 -2.176 1.00 0.00 C ATOM 206 CZ PHE A 14 6.113 -4.889 -3.516 1.00 0.00 C ATOM 0 H PHE A 14 10.271 0.223 -1.984 1.00 0.00 H new ATOM 0 HA PHE A 14 8.275 -0.492 -3.903 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.925 -2.060 -2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 14 9.106 -1.868 -1.301 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.992 -2.395 -4.868 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.716 -3.666 -0.774 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.357 -4.140 -5.520 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.081 -5.414 -1.427 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.400 -5.649 -3.801 1.00 0.00 H new ATOM 216 N GLY A 15 7.194 0.213 -0.868 1.00 0.00 N ATOM 217 CA GLY A 15 5.945 0.532 -0.120 1.00 0.00 C ATOM 218 C GLY A 15 5.475 1.936 -0.504 1.00 0.00 C ATOM 219 O GLY A 15 4.500 2.442 0.013 1.00 0.00 O ATOM 0 H GLY A 15 8.059 0.326 -0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.171 -0.200 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.125 0.477 0.954 1.00 0.00 H new ATOM 223 N ASN A 16 6.176 2.569 -1.401 1.00 0.00 N ATOM 224 CA ASN A 16 5.800 3.936 -1.826 1.00 0.00 C ATOM 225 C ASN A 16 4.974 3.873 -3.116 1.00 0.00 C ATOM 226 O ASN A 16 3.865 4.363 -3.181 1.00 0.00 O ATOM 227 CB ASN A 16 7.079 4.733 -2.073 1.00 0.00 C ATOM 228 CG ASN A 16 6.755 6.227 -2.119 1.00 0.00 C ATOM 229 OD1 ASN A 16 5.847 6.685 -1.454 1.00 0.00 O ATOM 230 ND2 ASN A 16 7.465 7.013 -2.881 1.00 0.00 N ATOM 0 H ASN A 16 7.003 2.189 -1.861 1.00 0.00 H new ATOM 0 HA ASN A 16 5.202 4.415 -1.051 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.802 4.532 -1.283 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.538 4.421 -3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.258 8.011 -2.918 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.227 6.629 -3.440 1.00 0.00 H new ATOM 237 N THR A 17 5.512 3.277 -4.145 1.00 0.00 N ATOM 238 CA THR A 17 4.775 3.181 -5.436 1.00 0.00 C ATOM 239 C THR A 17 3.460 2.402 -5.233 1.00 0.00 C ATOM 240 O THR A 17 2.708 2.695 -4.327 1.00 0.00 O ATOM 241 CB THR A 17 5.685 2.486 -6.460 1.00 0.00 C ATOM 242 OG1 THR A 17 5.074 2.514 -7.743 1.00 0.00 O ATOM 243 CG2 THR A 17 5.939 1.038 -6.031 1.00 0.00 C ATOM 0 H THR A 17 6.438 2.849 -4.146 1.00 0.00 H new ATOM 0 HA THR A 17 4.515 4.173 -5.804 1.00 0.00 H new ATOM 0 HB THR A 17 6.638 3.013 -6.509 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.658 2.071 -8.393 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.585 0.550 -6.761 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.423 1.027 -5.054 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.990 0.504 -5.972 1.00 0.00 H new ATOM 251 N LEU A 18 3.180 1.436 -6.081 1.00 0.00 N ATOM 252 CA LEU A 18 1.920 0.626 -5.984 1.00 0.00 C ATOM 253 C LEU A 18 1.331 0.647 -4.567 1.00 0.00 C ATOM 254 O LEU A 18 0.147 0.804 -4.401 1.00 0.00 O ATOM 255 CB LEU A 18 2.240 -0.818 -6.384 1.00 0.00 C ATOM 256 CG LEU A 18 1.093 -1.744 -5.970 1.00 0.00 C ATOM 257 CD1 LEU A 18 1.095 -2.989 -6.859 1.00 0.00 C ATOM 258 CD2 LEU A 18 1.280 -2.163 -4.510 1.00 0.00 C ATOM 0 H LEU A 18 3.788 1.170 -6.855 1.00 0.00 H new ATOM 0 HA LEU A 18 1.177 1.061 -6.652 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.397 -0.879 -7.461 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.167 -1.139 -5.908 1.00 0.00 H new ATOM 0 HG LEU A 18 0.144 -1.219 -6.081 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.278 -3.648 -6.564 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.965 -2.693 -7.900 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.044 -3.514 -6.747 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.464 -2.822 -4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.229 -2.688 -4.401 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.280 -1.277 -3.874 1.00 0.00 H new ATOM 270 N GLU A 19 2.132 0.481 -3.551 1.00 0.00 N ATOM 271 CA GLU A 19 1.577 0.486 -2.160 1.00 0.00 C ATOM 272 C GLU A 19 0.648 1.687 -1.965 1.00 0.00 C ATOM 273 O GLU A 19 -0.545 1.537 -1.797 1.00 0.00 O ATOM 274 CB GLU A 19 2.720 0.562 -1.149 1.00 0.00 C ATOM 275 CG GLU A 19 2.469 -0.442 -0.023 1.00 0.00 C ATOM 276 CD GLU A 19 3.407 -0.144 1.148 1.00 0.00 C ATOM 277 OE1 GLU A 19 3.463 1.003 1.560 1.00 0.00 O ATOM 278 OE2 GLU A 19 4.053 -1.068 1.614 1.00 0.00 O ATOM 0 H GLU A 19 3.140 0.343 -3.618 1.00 0.00 H new ATOM 0 HA GLU A 19 1.011 -0.433 -2.006 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.669 0.346 -1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.794 1.571 -0.742 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.431 -0.384 0.305 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.633 -1.457 -0.384 1.00 0.00 H new ATOM 285 N ASP A 20 1.181 2.874 -1.974 1.00 0.00 N ATOM 286 CA ASP A 20 0.318 4.076 -1.781 1.00 0.00 C ATOM 287 C ASP A 20 -0.913 3.958 -2.680 1.00 0.00 C ATOM 288 O ASP A 20 -1.969 4.483 -2.385 1.00 0.00 O ATOM 289 CB ASP A 20 1.101 5.337 -2.152 1.00 0.00 C ATOM 290 CG ASP A 20 0.911 6.395 -1.065 1.00 0.00 C ATOM 291 OD1 ASP A 20 -0.041 7.153 -1.163 1.00 0.00 O ATOM 292 OD2 ASP A 20 1.720 6.431 -0.152 1.00 0.00 O ATOM 0 H ASP A 20 2.174 3.067 -2.106 1.00 0.00 H new ATOM 0 HA ASP A 20 0.008 4.140 -0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.159 5.101 -2.263 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.758 5.722 -3.112 1.00 0.00 H new ATOM 297 N LYS A 21 -0.781 3.265 -3.775 1.00 0.00 N ATOM 298 CA LYS A 21 -1.936 3.096 -4.705 1.00 0.00 C ATOM 299 C LYS A 21 -2.979 2.190 -4.050 1.00 0.00 C ATOM 300 O LYS A 21 -4.160 2.472 -4.058 1.00 0.00 O ATOM 301 CB LYS A 21 -1.449 2.463 -6.015 1.00 0.00 C ATOM 302 CG LYS A 21 -2.539 2.592 -7.081 1.00 0.00 C ATOM 303 CD LYS A 21 -2.188 1.710 -8.281 1.00 0.00 C ATOM 304 CE LYS A 21 -3.135 0.510 -8.328 1.00 0.00 C ATOM 305 NZ LYS A 21 -3.210 -0.118 -6.978 1.00 0.00 N ATOM 0 H LYS A 21 0.081 2.805 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.382 4.067 -4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.536 2.955 -6.352 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.205 1.413 -5.855 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.503 2.295 -6.668 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.633 3.631 -7.396 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.267 2.285 -9.204 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.156 1.369 -8.205 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.127 0.829 -8.648 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.782 -0.217 -9.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.526 -1.104 -7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.271 -0.096 -6.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.885 0.408 -6.387 1.00 0.00 H new ATOM 319 N ALA A 22 -2.541 1.110 -3.472 1.00 0.00 N ATOM 320 CA ALA A 22 -3.483 0.179 -2.796 1.00 0.00 C ATOM 321 C ALA A 22 -4.315 0.972 -1.796 1.00 0.00 C ATOM 322 O ALA A 22 -5.517 0.819 -1.708 1.00 0.00 O ATOM 323 CB ALA A 22 -2.680 -0.900 -2.064 1.00 0.00 C ATOM 0 H ALA A 22 -1.561 0.829 -3.438 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.140 -0.295 -3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.364 -1.587 -1.565 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.072 -1.451 -2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.032 -0.432 -1.323 1.00 0.00 H new ATOM 329 N TRP A 23 -3.683 1.834 -1.053 1.00 0.00 N ATOM 330 CA TRP A 23 -4.412 2.654 -0.077 1.00 0.00 C ATOM 331 C TRP A 23 -5.306 3.630 -0.839 1.00 0.00 C ATOM 332 O TRP A 23 -6.387 3.975 -0.405 1.00 0.00 O ATOM 333 CB TRP A 23 -3.383 3.416 0.741 1.00 0.00 C ATOM 334 CG TRP A 23 -3.333 2.858 2.120 1.00 0.00 C ATOM 335 CD1 TRP A 23 -2.505 1.873 2.531 1.00 0.00 C ATOM 336 CD2 TRP A 23 -4.131 3.232 3.268 1.00 0.00 C ATOM 337 NE1 TRP A 23 -2.746 1.622 3.872 1.00 0.00 N ATOM 338 CE2 TRP A 23 -3.744 2.438 4.371 1.00 0.00 C ATOM 339 CE3 TRP A 23 -5.145 4.179 3.451 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -4.348 2.582 5.620 1.00 0.00 C ATOM 341 CZ3 TRP A 23 -5.758 4.331 4.705 1.00 0.00 C ATOM 342 CH2 TRP A 23 -5.360 3.533 5.789 1.00 0.00 C ATOM 0 H TRP A 23 -2.677 2.000 -1.089 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.030 2.042 0.580 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.402 3.342 0.271 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.641 4.474 0.775 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.776 1.365 1.916 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.249 0.922 4.423 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.458 4.797 2.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.037 1.964 6.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.539 5.065 4.836 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.834 3.653 6.752 1.00 0.00 H new ATOM 353 N GLU A 24 -4.861 4.064 -1.988 1.00 0.00 N ATOM 354 CA GLU A 24 -5.673 5.000 -2.802 1.00 0.00 C ATOM 355 C GLU A 24 -6.953 4.287 -3.236 1.00 0.00 C ATOM 356 O GLU A 24 -7.959 4.905 -3.523 1.00 0.00 O ATOM 357 CB GLU A 24 -4.874 5.412 -4.034 1.00 0.00 C ATOM 358 CG GLU A 24 -5.665 6.446 -4.839 1.00 0.00 C ATOM 359 CD GLU A 24 -5.343 7.849 -4.322 1.00 0.00 C ATOM 360 OE1 GLU A 24 -4.342 7.992 -3.638 1.00 0.00 O ATOM 361 OE2 GLU A 24 -6.101 8.757 -4.619 1.00 0.00 O ATOM 0 H GLU A 24 -3.963 3.805 -2.396 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.924 5.887 -2.220 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.913 5.829 -3.733 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.664 4.539 -4.652 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.413 6.370 -5.897 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.734 6.251 -4.751 1.00 0.00 H new ATOM 368 N VAL A 25 -6.915 2.983 -3.283 1.00 0.00 N ATOM 369 CA VAL A 25 -8.113 2.209 -3.691 1.00 0.00 C ATOM 370 C VAL A 25 -9.085 2.139 -2.513 1.00 0.00 C ATOM 371 O VAL A 25 -10.278 1.993 -2.687 1.00 0.00 O ATOM 372 CB VAL A 25 -7.666 0.802 -4.102 1.00 0.00 C ATOM 373 CG1 VAL A 25 -8.839 -0.171 -4.009 1.00 0.00 C ATOM 374 CG2 VAL A 25 -7.149 0.836 -5.542 1.00 0.00 C ATOM 0 H VAL A 25 -6.096 2.420 -3.053 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.615 2.688 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.874 0.470 -3.431 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.509 -1.167 -4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.208 -0.199 -2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.638 0.158 -4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.830 -0.163 -5.838 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.944 1.175 -6.206 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.304 1.521 -5.609 1.00 0.00 H new ATOM 384 N ILE A 26 -8.584 2.249 -1.316 1.00 0.00 N ATOM 385 CA ILE A 26 -9.480 2.201 -0.133 1.00 0.00 C ATOM 386 C ILE A 26 -10.442 3.385 -0.200 1.00 0.00 C ATOM 387 O ILE A 26 -11.474 3.401 0.437 1.00 0.00 O ATOM 388 CB ILE A 26 -8.644 2.295 1.137 1.00 0.00 C ATOM 389 CG1 ILE A 26 -7.691 1.105 1.193 1.00 0.00 C ATOM 390 CG2 ILE A 26 -9.561 2.273 2.361 1.00 0.00 C ATOM 391 CD1 ILE A 26 -6.571 1.402 2.188 1.00 0.00 C ATOM 0 H ILE A 26 -7.593 2.370 -1.107 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.041 1.267 -0.126 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.075 3.225 1.133 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.230 0.206 1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.273 0.912 0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.960 2.340 3.268 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.247 3.119 2.317 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.131 1.344 2.372 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.888 0.554 2.231 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.027 2.291 1.868 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.998 1.574 3.176 1.00 0.00 H new ATOM 403 N ASN A 27 -10.101 4.380 -0.972 1.00 0.00 N ATOM 404 CA ASN A 27 -10.986 5.573 -1.093 1.00 0.00 C ATOM 405 C ASN A 27 -11.998 5.345 -2.219 1.00 0.00 C ATOM 406 O ASN A 27 -13.038 5.970 -2.266 1.00 0.00 O ATOM 407 CB ASN A 27 -10.139 6.807 -1.410 1.00 0.00 C ATOM 408 CG ASN A 27 -10.644 7.997 -0.592 1.00 0.00 C ATOM 409 OD1 ASN A 27 -11.057 8.997 -1.145 1.00 0.00 O ATOM 410 ND2 ASN A 27 -10.628 7.931 0.711 1.00 0.00 N ATOM 0 H ASN A 27 -9.245 4.418 -1.526 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.516 5.729 -0.154 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.092 6.612 -1.179 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.193 7.035 -2.475 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.962 8.719 1.266 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.281 7.091 1.175 1.00 0.00 H new ATOM 417 N ARG A 28 -11.707 4.448 -3.124 1.00 0.00 N ATOM 418 CA ARG A 28 -12.662 4.181 -4.236 1.00 0.00 C ATOM 419 C ARG A 28 -13.606 3.055 -3.816 1.00 0.00 C ATOM 420 O ARG A 28 -14.656 2.854 -4.394 1.00 0.00 O ATOM 421 CB ARG A 28 -11.894 3.763 -5.494 1.00 0.00 C ATOM 422 CG ARG A 28 -11.309 2.356 -5.305 1.00 0.00 C ATOM 423 CD ARG A 28 -11.774 1.449 -6.448 1.00 0.00 C ATOM 424 NE ARG A 28 -13.254 1.328 -6.406 1.00 0.00 N ATOM 425 CZ ARG A 28 -13.827 0.192 -6.692 1.00 0.00 C ATOM 426 NH1 ARG A 28 -13.294 -0.929 -6.287 1.00 0.00 N ATOM 427 NH2 ARG A 28 -14.933 0.175 -7.384 1.00 0.00 N ATOM 0 H ARG A 28 -10.852 3.891 -3.140 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.232 5.084 -4.454 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -12.558 3.777 -6.358 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.094 4.475 -5.696 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -10.220 2.403 -5.285 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.628 1.944 -4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -11.458 1.861 -7.406 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -11.314 0.465 -6.357 1.00 0.00 H new ATOM 0 HE ARG A 28 -13.823 2.135 -6.153 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.429 -0.916 -5.747 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.743 -1.817 -6.511 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.350 1.050 -7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.381 -0.714 -7.608 1.00 0.00 H new ATOM 441 N ILE A 29 -13.227 2.317 -2.812 1.00 0.00 N ATOM 442 CA ILE A 29 -14.074 1.192 -2.335 1.00 0.00 C ATOM 443 C ILE A 29 -14.747 1.586 -1.021 1.00 0.00 C ATOM 444 O ILE A 29 -15.853 1.180 -0.724 1.00 0.00 O ATOM 445 CB ILE A 29 -13.179 -0.023 -2.100 1.00 0.00 C ATOM 446 CG1 ILE A 29 -12.769 -0.614 -3.449 1.00 0.00 C ATOM 447 CG2 ILE A 29 -13.936 -1.077 -1.291 1.00 0.00 C ATOM 448 CD1 ILE A 29 -11.520 -1.478 -3.271 1.00 0.00 C ATOM 0 H ILE A 29 -12.357 2.447 -2.296 1.00 0.00 H new ATOM 0 HA ILE A 29 -14.839 0.958 -3.076 1.00 0.00 H new ATOM 0 HB ILE A 29 -12.291 0.283 -1.546 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.583 -1.213 -3.858 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.572 0.186 -4.163 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -13.292 -1.941 -1.127 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -14.230 -0.656 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.826 -1.386 -1.839 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.229 -1.899 -4.233 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.707 -0.866 -2.881 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.733 -2.286 -2.571 1.00 0.00 H new ATOM 460 N LYS A 30 -14.072 2.366 -0.228 1.00 0.00 N ATOM 461 CA LYS A 30 -14.646 2.788 1.081 1.00 0.00 C ATOM 462 C LYS A 30 -15.803 3.759 0.853 1.00 0.00 C ATOM 463 O LYS A 30 -16.766 3.770 1.594 1.00 0.00 O ATOM 464 CB LYS A 30 -13.565 3.472 1.919 1.00 0.00 C ATOM 465 CG LYS A 30 -14.178 3.983 3.224 1.00 0.00 C ATOM 466 CD LYS A 30 -14.253 2.838 4.236 1.00 0.00 C ATOM 467 CE LYS A 30 -13.357 3.155 5.434 1.00 0.00 C ATOM 468 NZ LYS A 30 -14.064 4.094 6.350 1.00 0.00 N ATOM 0 H LYS A 30 -13.142 2.733 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.014 1.908 1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.758 2.771 2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.127 4.300 1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.577 4.799 3.626 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.174 4.384 3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.282 2.697 4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.937 1.905 3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.102 2.237 5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.421 3.598 5.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.454 4.309 7.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.286 4.974 5.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.946 3.655 6.684 1.00 0.00 H new