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 X(o=0,f=-0.03) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 21 LYS NZ :NH3+ -153:sc= -0.093 (180deg=-0.615) USER MOD Single : A 27 ASN : amide:sc=-0.00975 X(o=-0.0098,f=-0.0098) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 -13.611 0.234 -0.544 1.00 0.00 N ATOM 141 CA LEU A 11 -12.339 0.539 0.166 1.00 0.00 C ATOM 142 C LEU A 11 -11.351 -0.615 -0.021 1.00 0.00 C ATOM 143 O LEU A 11 -10.181 -0.402 -0.265 1.00 0.00 O ATOM 144 CB LEU A 11 -12.627 0.740 1.652 1.00 0.00 C ATOM 145 CG LEU A 11 -11.518 1.585 2.283 1.00 0.00 C ATOM 146 CD1 LEU A 11 -10.157 0.982 1.938 1.00 0.00 C ATOM 147 CD2 LEU A 11 -11.595 3.013 1.740 1.00 0.00 C ATOM 0 HA LEU A 11 -11.902 1.449 -0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.591 1.232 1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.692 -0.226 2.154 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.644 1.599 3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.368 1.584 2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.102 -0.036 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.030 0.967 0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.806 3.616 2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.469 2.998 0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.565 3.444 1.986 1.00 0.00 H new ATOM 159 N LYS A 12 -11.804 -1.835 0.089 1.00 0.00 N ATOM 160 CA LYS A 12 -10.875 -2.983 -0.092 1.00 0.00 C ATOM 161 C LYS A 12 -10.139 -2.820 -1.420 1.00 0.00 C ATOM 162 O LYS A 12 -8.981 -3.164 -1.550 1.00 0.00 O ATOM 163 CB LYS A 12 -11.671 -4.288 -0.102 1.00 0.00 C ATOM 164 CG LYS A 12 -10.713 -5.471 -0.251 1.00 0.00 C ATOM 165 CD LYS A 12 -10.940 -6.146 -1.605 1.00 0.00 C ATOM 166 CE LYS A 12 -10.799 -7.661 -1.452 1.00 0.00 C ATOM 167 NZ LYS A 12 -9.601 -8.127 -2.205 1.00 0.00 N ATOM 0 H LYS A 12 -12.772 -2.084 0.295 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.156 -3.010 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.243 -4.384 0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.388 -4.282 -0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.681 -5.129 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.874 -6.187 0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.932 -5.899 -1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.219 -5.775 -2.333 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.704 -7.924 -0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.693 -8.160 -1.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.505 -9.157 -2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.709 -7.889 -3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.751 -7.660 -1.829 1.00 0.00 H new ATOM 181 N GLU A 13 -10.805 -2.289 -2.407 1.00 0.00 N ATOM 182 CA GLU A 13 -10.151 -2.090 -3.729 1.00 0.00 C ATOM 183 C GLU A 13 -9.196 -0.898 -3.643 1.00 0.00 C ATOM 184 O GLU A 13 -8.180 -0.856 -4.307 1.00 0.00 O ATOM 185 CB GLU A 13 -11.219 -1.813 -4.790 1.00 0.00 C ATOM 186 CG GLU A 13 -11.304 -3.000 -5.752 1.00 0.00 C ATOM 187 CD GLU A 13 -9.909 -3.317 -6.296 1.00 0.00 C ATOM 188 OE1 GLU A 13 -9.337 -2.455 -6.942 1.00 0.00 O ATOM 189 OE2 GLU A 13 -9.438 -4.416 -6.057 1.00 0.00 O ATOM 0 H GLU A 13 -11.777 -1.984 -2.354 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.595 -2.987 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.185 -1.648 -4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.974 -0.904 -5.339 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.712 -3.870 -5.238 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.982 -2.768 -6.573 1.00 0.00 H new ATOM 196 N PHE A 14 -9.514 0.074 -2.830 1.00 0.00 N ATOM 197 CA PHE A 14 -8.625 1.261 -2.706 1.00 0.00 C ATOM 198 C PHE A 14 -7.285 0.842 -2.100 1.00 0.00 C ATOM 199 O PHE A 14 -6.236 1.294 -2.516 1.00 0.00 O ATOM 200 CB PHE A 14 -9.288 2.305 -1.807 1.00 0.00 C ATOM 201 CG PHE A 14 -8.458 3.566 -1.808 1.00 0.00 C ATOM 202 CD1 PHE A 14 -7.371 3.689 -0.933 1.00 0.00 C ATOM 203 CD2 PHE A 14 -8.774 4.611 -2.683 1.00 0.00 C ATOM 204 CE1 PHE A 14 -6.601 4.859 -0.934 1.00 0.00 C ATOM 205 CE2 PHE A 14 -8.004 5.781 -2.684 1.00 0.00 C ATOM 206 CZ PHE A 14 -6.918 5.904 -1.809 1.00 0.00 C ATOM 0 H PHE A 14 -10.351 0.095 -2.247 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.455 1.688 -3.695 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.296 2.519 -2.162 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.383 1.920 -0.792 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.127 2.882 -0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.612 4.515 -3.358 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.763 4.955 -0.260 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.248 6.588 -3.359 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.324 6.806 -1.809 1.00 0.00 H new ATOM 216 N GLY A 15 -7.309 -0.023 -1.125 1.00 0.00 N ATOM 217 CA GLY A 15 -6.035 -0.477 -0.500 1.00 0.00 C ATOM 218 C GLY A 15 -5.422 -1.581 -1.362 1.00 0.00 C ATOM 219 O GLY A 15 -4.426 -2.181 -1.012 1.00 0.00 O ATOM 0 H GLY A 15 -8.156 -0.436 -0.734 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.341 0.359 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.221 -0.847 0.508 1.00 0.00 H new ATOM 223 N ASN A 16 -6.025 -1.859 -2.484 1.00 0.00 N ATOM 224 CA ASN A 16 -5.509 -2.919 -3.375 1.00 0.00 C ATOM 225 C ASN A 16 -4.725 -2.291 -4.532 1.00 0.00 C ATOM 226 O ASN A 16 -3.553 -2.545 -4.712 1.00 0.00 O ATOM 227 CB ASN A 16 -6.699 -3.699 -3.927 1.00 0.00 C ATOM 228 CG ASN A 16 -6.224 -5.040 -4.487 1.00 0.00 C ATOM 229 OD1 ASN A 16 -5.729 -5.876 -3.757 1.00 0.00 O ATOM 230 ND2 ASN A 16 -6.354 -5.284 -5.762 1.00 0.00 N ATOM 0 H ASN A 16 -6.864 -1.387 -2.820 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.844 -3.582 -2.822 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.435 -3.863 -3.140 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.193 -3.122 -4.709 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.040 -6.176 -6.145 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.769 -4.583 -6.376 1.00 0.00 H new ATOM 237 N THR A 17 -5.374 -1.480 -5.322 1.00 0.00 N ATOM 238 CA THR A 17 -4.693 -0.834 -6.479 1.00 0.00 C ATOM 239 C THR A 17 -3.476 -0.018 -6.004 1.00 0.00 C ATOM 240 O THR A 17 -2.557 -0.563 -5.427 1.00 0.00 O ATOM 241 CB THR A 17 -5.721 0.046 -7.205 1.00 0.00 C ATOM 242 OG1 THR A 17 -5.102 0.720 -8.293 1.00 0.00 O ATOM 243 CG2 THR A 17 -6.318 1.062 -6.225 1.00 0.00 C ATOM 0 H THR A 17 -6.358 -1.235 -5.213 1.00 0.00 H new ATOM 0 HA THR A 17 -4.314 -1.588 -7.169 1.00 0.00 H new ATOM 0 HB THR A 17 -6.521 -0.585 -7.593 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.764 1.278 -8.752 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.047 1.684 -6.745 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.809 0.534 -5.408 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.523 1.692 -5.825 1.00 0.00 H new ATOM 251 N LEU A 18 -3.454 1.266 -6.270 1.00 0.00 N ATOM 252 CA LEU A 18 -2.304 2.138 -5.873 1.00 0.00 C ATOM 253 C LEU A 18 -1.583 1.597 -4.636 1.00 0.00 C ATOM 254 O LEU A 18 -0.385 1.667 -4.560 1.00 0.00 O ATOM 255 CB LEU A 18 -2.827 3.547 -5.582 1.00 0.00 C ATOM 256 CG LEU A 18 -1.732 4.376 -4.908 1.00 0.00 C ATOM 257 CD1 LEU A 18 -1.906 5.850 -5.279 1.00 0.00 C ATOM 258 CD2 LEU A 18 -1.835 4.218 -3.389 1.00 0.00 C ATOM 0 H LEU A 18 -4.203 1.757 -6.757 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.588 2.156 -6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.141 4.027 -6.509 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.704 3.493 -4.937 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.755 4.029 -5.245 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.126 6.441 -4.799 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.833 5.964 -6.361 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.883 6.197 -4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.055 4.808 -2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.812 4.565 -3.053 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.711 3.168 -3.123 1.00 0.00 H new ATOM 270 N GLU A 19 -2.282 1.062 -3.670 1.00 0.00 N ATOM 271 CA GLU A 19 -1.579 0.529 -2.463 1.00 0.00 C ATOM 272 C GLU A 19 -0.559 -0.515 -2.881 1.00 0.00 C ATOM 273 O GLU A 19 0.621 -0.354 -2.670 1.00 0.00 O ATOM 274 CB GLU A 19 -2.576 -0.102 -1.502 1.00 0.00 C ATOM 275 CG GLU A 19 -1.867 -0.346 -0.174 1.00 0.00 C ATOM 276 CD GLU A 19 -2.661 -1.352 0.661 1.00 0.00 C ATOM 277 OE1 GLU A 19 -3.704 -0.977 1.170 1.00 0.00 O ATOM 278 OE2 GLU A 19 -2.211 -2.480 0.779 1.00 0.00 O ATOM 0 H GLU A 19 -3.298 0.971 -3.662 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.076 1.356 -1.963 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.435 0.554 -1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.955 -1.040 -1.909 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.860 -0.723 -0.353 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.764 0.592 0.371 1.00 0.00 H new ATOM 285 N ASP A 20 -0.987 -1.579 -3.483 1.00 0.00 N ATOM 286 CA ASP A 20 -0.004 -2.606 -3.912 1.00 0.00 C ATOM 287 C ASP A 20 1.144 -1.909 -4.649 1.00 0.00 C ATOM 288 O ASP A 20 2.215 -2.446 -4.788 1.00 0.00 O ATOM 289 CB ASP A 20 -0.676 -3.613 -4.847 1.00 0.00 C ATOM 290 CG ASP A 20 -0.843 -4.950 -4.123 1.00 0.00 C ATOM 291 OD1 ASP A 20 0.154 -5.481 -3.663 1.00 0.00 O ATOM 292 OD2 ASP A 20 -1.966 -5.421 -4.041 1.00 0.00 O ATOM 0 H ASP A 20 -1.963 -1.784 -3.696 1.00 0.00 H new ATOM 0 HA ASP A 20 0.378 -3.136 -3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.648 -3.236 -5.166 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.075 -3.747 -5.746 1.00 0.00 H new ATOM 297 N LYS A 21 0.914 -0.717 -5.131 1.00 0.00 N ATOM 298 CA LYS A 21 1.979 0.027 -5.870 1.00 0.00 C ATOM 299 C LYS A 21 2.885 0.795 -4.889 1.00 0.00 C ATOM 300 O LYS A 21 4.093 0.778 -5.004 1.00 0.00 O ATOM 301 CB LYS A 21 1.309 1.020 -6.829 1.00 0.00 C ATOM 302 CG LYS A 21 2.308 1.449 -7.906 1.00 0.00 C ATOM 303 CD LYS A 21 1.766 2.673 -8.647 1.00 0.00 C ATOM 304 CE LYS A 21 0.743 2.225 -9.693 1.00 0.00 C ATOM 305 NZ LYS A 21 1.441 1.499 -10.791 1.00 0.00 N ATOM 0 H LYS A 21 0.027 -0.221 -5.044 1.00 0.00 H new ATOM 0 HA LYS A 21 2.593 -0.682 -6.424 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.435 0.561 -7.292 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.957 1.892 -6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.271 1.683 -7.452 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.477 0.632 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.302 3.363 -7.942 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.583 3.211 -9.129 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.004 1.579 -9.233 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.214 3.090 -10.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.895 1.593 -11.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.389 1.904 -10.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.527 0.493 -10.542 1.00 0.00 H new ATOM 319 N ALA A 22 2.311 1.460 -3.928 1.00 0.00 N ATOM 320 CA ALA A 22 3.128 2.219 -2.935 1.00 0.00 C ATOM 321 C ALA A 22 3.900 1.214 -2.103 1.00 0.00 C ATOM 322 O ALA A 22 5.104 1.272 -1.988 1.00 0.00 O ATOM 323 CB ALA A 22 2.197 3.034 -2.033 1.00 0.00 C ATOM 0 H ALA A 22 1.303 1.512 -3.784 1.00 0.00 H new ATOM 0 HA ALA A 22 3.815 2.899 -3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.789 3.590 -1.306 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.620 3.731 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.518 2.362 -1.509 1.00 0.00 H new ATOM 329 N TRP A 23 3.213 0.278 -1.538 1.00 0.00 N ATOM 330 CA TRP A 23 3.868 -0.747 -0.755 1.00 0.00 C ATOM 331 C TRP A 23 4.915 -1.438 -1.629 1.00 0.00 C ATOM 332 O TRP A 23 5.971 -1.829 -1.183 1.00 0.00 O ATOM 333 CB TRP A 23 2.770 -1.687 -0.329 1.00 0.00 C ATOM 334 CG TRP A 23 3.007 -3.020 -0.850 1.00 0.00 C ATOM 335 CD1 TRP A 23 2.663 -3.430 -2.049 1.00 0.00 C ATOM 336 CD2 TRP A 23 3.667 -4.075 -0.200 1.00 0.00 C ATOM 337 NE1 TRP A 23 3.079 -4.751 -2.195 1.00 0.00 N ATOM 338 CE2 TRP A 23 3.718 -5.187 -1.039 1.00 0.00 C ATOM 339 CE3 TRP A 23 4.209 -4.133 1.049 1.00 0.00 C ATOM 340 CZ2 TRP A 23 4.325 -6.366 -0.618 1.00 0.00 C ATOM 341 CZ3 TRP A 23 4.827 -5.304 1.507 1.00 0.00 C ATOM 342 CH2 TRP A 23 4.886 -6.428 0.667 1.00 0.00 C ATOM 0 H TRP A 23 2.198 0.191 -1.596 1.00 0.00 H new ATOM 0 HA TRP A 23 4.391 -0.360 0.120 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.715 -1.721 0.759 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.809 -1.317 -0.686 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.146 -2.843 -2.794 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.936 -5.318 -3.031 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.162 -3.267 1.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 4.364 -7.224 -1.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.255 -5.342 2.498 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.361 -7.336 1.008 1.00 0.00 H new ATOM 353 N GLU A 24 4.596 -1.589 -2.872 1.00 0.00 N ATOM 354 CA GLU A 24 5.545 -2.234 -3.828 1.00 0.00 C ATOM 355 C GLU A 24 6.868 -1.474 -3.773 1.00 0.00 C ATOM 356 O GLU A 24 7.936 -2.042 -3.872 1.00 0.00 O ATOM 357 CB GLU A 24 4.994 -2.143 -5.251 1.00 0.00 C ATOM 358 CG GLU A 24 6.032 -2.684 -6.237 1.00 0.00 C ATOM 359 CD GLU A 24 5.390 -3.761 -7.113 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.753 -3.400 -8.089 1.00 0.00 O ATOM 361 OE2 GLU A 24 5.546 -4.928 -6.794 1.00 0.00 O ATOM 0 H GLU A 24 3.710 -1.293 -3.281 1.00 0.00 H new ATOM 0 HA GLU A 24 5.682 -3.281 -3.558 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.069 -2.714 -5.331 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.752 -1.108 -5.493 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.415 -1.875 -6.859 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.882 -3.099 -5.695 1.00 0.00 H new ATOM 368 N VAL A 25 6.786 -0.182 -3.616 1.00 0.00 N ATOM 369 CA VAL A 25 8.008 0.659 -3.544 1.00 0.00 C ATOM 370 C VAL A 25 8.791 0.271 -2.288 1.00 0.00 C ATOM 371 O VAL A 25 9.992 0.421 -2.219 1.00 0.00 O ATOM 372 CB VAL A 25 7.574 2.132 -3.498 1.00 0.00 C ATOM 373 CG1 VAL A 25 8.563 2.969 -2.687 1.00 0.00 C ATOM 374 CG2 VAL A 25 7.503 2.680 -4.924 1.00 0.00 C ATOM 0 H VAL A 25 5.909 0.332 -3.534 1.00 0.00 H new ATOM 0 HA VAL A 25 8.650 0.509 -4.412 1.00 0.00 H new ATOM 0 HB VAL A 25 6.596 2.191 -3.020 1.00 0.00 H new ATOM 0 HG11 VAL A 25 8.233 4.008 -2.670 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.612 2.587 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.551 2.910 -3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.195 3.725 -4.897 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.484 2.602 -5.393 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.779 2.103 -5.500 1.00 0.00 H new ATOM 384 N ILE A 26 8.113 -0.231 -1.298 1.00 0.00 N ATOM 385 CA ILE A 26 8.812 -0.650 -0.051 1.00 0.00 C ATOM 386 C ILE A 26 9.910 -1.655 -0.405 1.00 0.00 C ATOM 387 O ILE A 26 10.839 -1.865 0.344 1.00 0.00 O ATOM 388 CB ILE A 26 7.821 -1.329 0.891 1.00 0.00 C ATOM 389 CG1 ILE A 26 6.742 -0.341 1.300 1.00 0.00 C ATOM 390 CG2 ILE A 26 8.554 -1.818 2.139 1.00 0.00 C ATOM 391 CD1 ILE A 26 5.559 -1.126 1.858 1.00 0.00 C ATOM 0 H ILE A 26 7.103 -0.370 -1.297 1.00 0.00 H new ATOM 0 HA ILE A 26 9.241 0.228 0.432 1.00 0.00 H new ATOM 0 HB ILE A 26 7.364 -2.176 0.379 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.126 0.351 2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.431 0.257 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.845 -2.303 2.811 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.327 -2.531 1.851 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.014 -0.970 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.772 -0.434 2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.176 -1.801 1.092 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.882 -1.705 2.723 1.00 0.00 H new ATOM 403 N ASN A 27 9.794 -2.291 -1.538 1.00 0.00 N ATOM 404 CA ASN A 27 10.815 -3.299 -1.946 1.00 0.00 C ATOM 405 C ASN A 27 11.959 -2.611 -2.694 1.00 0.00 C ATOM 406 O ASN A 27 13.074 -3.092 -2.720 1.00 0.00 O ATOM 407 CB ASN A 27 10.158 -4.336 -2.860 1.00 0.00 C ATOM 408 CG ASN A 27 11.183 -5.408 -3.238 1.00 0.00 C ATOM 409 OD1 ASN A 27 11.724 -5.391 -4.325 1.00 0.00 O ATOM 410 ND2 ASN A 27 11.473 -6.347 -2.379 1.00 0.00 N ATOM 0 H ASN A 27 9.032 -2.156 -2.203 1.00 0.00 H new ATOM 0 HA ASN A 27 11.215 -3.788 -1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.307 -4.794 -2.355 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.774 -3.853 -3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.154 -7.067 -2.621 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.018 -6.361 -1.466 1.00 0.00 H new ATOM 417 N ARG A 28 11.695 -1.486 -3.297 1.00 0.00 N ATOM 418 CA ARG A 28 12.771 -0.767 -4.037 1.00 0.00 C ATOM 419 C ARG A 28 13.477 0.192 -3.081 1.00 0.00 C ATOM 420 O ARG A 28 14.553 0.686 -3.354 1.00 0.00 O ATOM 421 CB ARG A 28 12.161 0.025 -5.196 1.00 0.00 C ATOM 422 CG ARG A 28 11.351 1.207 -4.649 1.00 0.00 C ATOM 423 CD ARG A 28 11.840 2.506 -5.296 1.00 0.00 C ATOM 424 NE ARG A 28 13.268 2.716 -4.948 1.00 0.00 N ATOM 425 CZ ARG A 28 13.716 3.920 -4.718 1.00 0.00 C ATOM 426 NH1 ARG A 28 12.990 4.769 -4.044 1.00 0.00 N ATOM 427 NH2 ARG A 28 14.892 4.275 -5.161 1.00 0.00 N ATOM 0 H ARG A 28 10.781 -1.033 -3.310 1.00 0.00 H new ATOM 0 HA ARG A 28 13.486 -1.488 -4.434 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.950 0.387 -5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.519 -0.623 -5.793 1.00 0.00 H new ATOM 0 HG2 ARG A 28 10.291 1.062 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.459 1.265 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.721 2.455 -6.378 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.241 3.348 -4.949 1.00 0.00 H new ATOM 0 HE ARG A 28 13.900 1.918 -4.889 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.072 4.492 -3.697 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.341 5.710 -3.864 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.461 3.611 -5.687 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.242 5.216 -4.981 1.00 0.00 H new ATOM 441 N ILE A 29 12.867 0.461 -1.963 1.00 0.00 N ATOM 442 CA ILE A 29 13.474 1.390 -0.973 1.00 0.00 C ATOM 443 C ILE A 29 13.996 0.589 0.217 1.00 0.00 C ATOM 444 O ILE A 29 14.970 0.949 0.848 1.00 0.00 O ATOM 445 CB ILE A 29 12.393 2.359 -0.494 1.00 0.00 C ATOM 446 CG1 ILE A 29 12.129 3.401 -1.582 1.00 0.00 C ATOM 447 CG2 ILE A 29 12.849 3.064 0.786 1.00 0.00 C ATOM 448 CD1 ILE A 29 10.772 4.063 -1.338 1.00 0.00 C ATOM 0 H ILE A 29 11.964 0.073 -1.690 1.00 0.00 H new ATOM 0 HA ILE A 29 14.298 1.939 -1.428 1.00 0.00 H new ATOM 0 HB ILE A 29 11.479 1.802 -0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.918 4.153 -1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.143 2.928 -2.564 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.072 3.752 1.119 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.035 2.323 1.563 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.766 3.620 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.585 4.805 -2.114 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.988 3.306 -1.363 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.775 4.550 -0.363 1.00 0.00 H new ATOM 460 N LYS A 30 13.340 -0.486 0.534 1.00 0.00 N ATOM 461 CA LYS A 30 13.776 -1.311 1.696 1.00 0.00 C ATOM 462 C LYS A 30 15.090 -2.019 1.370 1.00 0.00 C ATOM 463 O LYS A 30 15.939 -2.186 2.223 1.00 0.00 O ATOM 464 CB LYS A 30 12.704 -2.352 2.022 1.00 0.00 C ATOM 465 CG LYS A 30 13.172 -3.218 3.193 1.00 0.00 C ATOM 466 CD LYS A 30 12.358 -4.513 3.229 1.00 0.00 C ATOM 467 CE LYS A 30 10.957 -4.221 3.768 1.00 0.00 C ATOM 468 NZ LYS A 30 10.966 -4.323 5.255 1.00 0.00 N ATOM 0 H LYS A 30 12.518 -0.833 0.040 1.00 0.00 H new ATOM 0 HA LYS A 30 13.923 -0.659 2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.766 -1.857 2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.511 -2.976 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.233 -3.446 3.089 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.053 -2.675 4.131 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.292 -4.941 2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.855 -5.250 3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.639 -3.224 3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.240 -4.927 3.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.013 -4.125 5.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.252 -5.283 5.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.639 -3.633 5.646 1.00 0.00 H new