USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 Set 1.1: A 36 THR OG1 : rot 94:sc= -0.164 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 0.3 USER MOD Set 2.1: A 18 ASN : amide:sc= -1.34! C(o=-10!,f=-16!) USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -9.1! C(o=-14!,f=-10!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 170:sc= -0.0483 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.69 X(o=-1.7,f=-1.7) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N LEU A 15 0.615 -2.909 -1.414 1.00 0.00 N ATOM 158 CA LEU A 15 1.662 -1.904 -1.265 1.00 0.00 C ATOM 159 C LEU A 15 2.929 -2.520 -0.682 1.00 0.00 C ATOM 160 O LEU A 15 2.894 -3.544 0.000 1.00 0.00 O ATOM 161 CB LEU A 15 1.177 -0.762 -0.370 1.00 0.00 C ATOM 162 CG LEU A 15 0.148 0.185 -0.988 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.765 0.755 0.086 1.00 0.00 C ATOM 164 CD2 LEU A 15 0.843 1.304 -1.750 1.00 0.00 C ATOM 0 HA LEU A 15 1.895 -1.508 -2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.747 -1.193 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.043 -0.175 -0.063 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.463 -0.381 -1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.491 1.427 -0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.289 -0.059 0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.170 1.306 0.814 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.095 1.968 -2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.478 1.869 -1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.454 0.878 -2.546 1.00 0.00 H new ATOM 176 N PRO A 16 4.077 -1.881 -0.953 1.00 0.00 N ATOM 177 CA PRO A 16 5.378 -2.347 -0.462 1.00 0.00 C ATOM 178 C PRO A 16 5.524 -2.174 1.045 1.00 0.00 C ATOM 179 O PRO A 16 4.545 -1.924 1.748 1.00 0.00 O ATOM 180 CB PRO A 16 6.377 -1.454 -1.203 1.00 0.00 C ATOM 181 CG PRO A 16 5.613 -0.216 -1.524 1.00 0.00 C ATOM 182 CD PRO A 16 4.194 -0.655 -1.760 1.00 0.00 C ATOM 0 HA PRO A 16 5.524 -3.412 -0.641 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.246 -1.233 -0.583 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.745 -1.938 -2.108 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.669 0.501 -0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.021 0.277 -2.407 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.480 0.105 -1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.004 -0.849 -2.816 1.00 0.00 H new ATOM 190 N GLU A 17 6.752 -2.308 1.536 1.00 0.00 N ATOM 191 CA GLU A 17 7.025 -2.166 2.961 1.00 0.00 C ATOM 192 C GLU A 17 7.528 -0.761 3.282 1.00 0.00 C ATOM 193 O GLU A 17 7.559 -0.352 4.441 1.00 0.00 O ATOM 194 CB GLU A 17 8.055 -3.203 3.412 1.00 0.00 C ATOM 195 CG GLU A 17 9.387 -3.092 2.689 1.00 0.00 C ATOM 196 CD GLU A 17 10.393 -4.126 3.156 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.127 -5.334 2.978 1.00 0.00 O ATOM 198 OE2 GLU A 17 11.445 -3.729 3.699 1.00 0.00 O ATOM 0 H GLU A 17 7.573 -2.515 0.968 1.00 0.00 H new ATOM 0 HA GLU A 17 6.093 -2.332 3.501 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.223 -3.094 4.484 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.647 -4.201 3.253 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.225 -3.207 1.617 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.798 -2.095 2.844 1.00 0.00 H new ATOM 205 N ASN A 18 7.920 -0.028 2.245 1.00 0.00 N ATOM 206 CA ASN A 18 8.423 1.330 2.415 1.00 0.00 C ATOM 207 C ASN A 18 7.337 2.355 2.101 1.00 0.00 C ATOM 208 O ASN A 18 7.631 3.508 1.785 1.00 0.00 O ATOM 209 CB ASN A 18 9.637 1.564 1.515 1.00 0.00 C ATOM 210 CG ASN A 18 9.519 0.842 0.186 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.249 -0.359 0.141 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.722 1.572 -0.904 1.00 0.00 N ATOM 0 H ASN A 18 7.899 -0.352 1.278 1.00 0.00 H new ATOM 0 HA ASN A 18 8.723 1.452 3.456 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.752 2.633 1.336 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.537 1.228 2.029 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.657 1.141 -1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.943 2.564 -0.819 1.00 0.00 H new ATOM 219 N TRP A 19 6.084 1.927 2.189 1.00 0.00 N ATOM 220 CA TRP A 19 4.954 2.807 1.915 1.00 0.00 C ATOM 221 C TRP A 19 3.853 2.621 2.953 1.00 0.00 C ATOM 222 O TRP A 19 3.758 1.571 3.587 1.00 0.00 O ATOM 223 CB TRP A 19 4.401 2.540 0.514 1.00 0.00 C ATOM 224 CG TRP A 19 5.279 3.064 -0.581 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.540 2.642 -0.894 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.963 4.110 -1.507 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.026 3.362 -1.959 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.078 4.268 -2.353 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.846 4.926 -1.704 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.106 5.210 -3.378 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.876 5.861 -2.722 1.00 0.00 C ATOM 232 CH2 TRP A 19 4.999 5.996 -3.549 1.00 0.00 C ATOM 0 H TRP A 19 5.824 0.975 2.448 1.00 0.00 H new ATOM 0 HA TRP A 19 5.307 3.837 1.969 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.269 1.466 0.382 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.414 2.995 0.428 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.076 1.858 -0.380 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.944 3.241 -2.387 1.00 0.00 H new ATOM 0 HE3 TRP A 19 2.975 4.828 -1.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.971 5.317 -4.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.019 6.498 -2.883 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.991 6.735 -4.337 1.00 0.00 H new ATOM 243 N GLU A 20 3.025 3.647 3.122 1.00 0.00 N ATOM 244 CA GLU A 20 1.931 3.594 4.085 1.00 0.00 C ATOM 245 C GLU A 20 0.750 4.438 3.614 1.00 0.00 C ATOM 246 O GLU A 20 0.841 5.663 3.535 1.00 0.00 O ATOM 247 CB GLU A 20 2.405 4.082 5.456 1.00 0.00 C ATOM 248 CG GLU A 20 1.611 3.505 6.615 1.00 0.00 C ATOM 249 CD GLU A 20 2.336 3.633 7.941 1.00 0.00 C ATOM 250 OE1 GLU A 20 2.161 4.671 8.614 1.00 0.00 O ATOM 251 OE2 GLU A 20 3.078 2.698 8.305 1.00 0.00 O ATOM 0 H GLU A 20 3.091 4.524 2.605 1.00 0.00 H new ATOM 0 HA GLU A 20 1.605 2.557 4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.456 3.822 5.581 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.340 5.170 5.488 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.649 4.014 6.681 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.402 2.453 6.419 1.00 0.00 H new ATOM 258 N MET A 21 -0.357 3.773 3.302 1.00 0.00 N ATOM 259 CA MET A 21 -1.557 4.461 2.839 1.00 0.00 C ATOM 260 C MET A 21 -2.437 4.870 4.016 1.00 0.00 C ATOM 261 O MET A 21 -2.940 4.021 4.751 1.00 0.00 O ATOM 262 CB MET A 21 -2.347 3.566 1.882 1.00 0.00 C ATOM 263 CG MET A 21 -3.552 4.254 1.262 1.00 0.00 C ATOM 264 SD MET A 21 -4.291 3.292 -0.072 1.00 0.00 S ATOM 265 CE MET A 21 -5.149 2.026 0.859 1.00 0.00 C ATOM 0 H MET A 21 -0.448 2.759 3.361 1.00 0.00 H new ATOM 0 HA MET A 21 -1.248 5.362 2.309 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.685 3.225 1.086 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.682 2.679 2.420 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.301 4.432 2.034 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.251 5.229 0.878 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.657 1.350 0.171 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.431 1.464 1.456 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.882 2.492 1.518 1.00 0.00 H new ATOM 275 N ALA A 22 -2.619 6.175 4.188 1.00 0.00 N ATOM 276 CA ALA A 22 -3.440 6.696 5.274 1.00 0.00 C ATOM 277 C ALA A 22 -4.289 7.872 4.805 1.00 0.00 C ATOM 278 O ALA A 22 -3.971 8.522 3.808 1.00 0.00 O ATOM 279 CB ALA A 22 -2.563 7.110 6.446 1.00 0.00 C ATOM 0 H ALA A 22 -2.209 6.891 3.589 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.113 5.903 5.600 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.189 7.497 7.250 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.004 6.246 6.805 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.866 7.884 6.124 1.00 0.00 H new ATOM 285 N TYR A 23 -5.370 8.141 5.528 1.00 0.00 N ATOM 286 CA TYR A 23 -6.267 9.238 5.184 1.00 0.00 C ATOM 287 C TYR A 23 -6.058 10.426 6.117 1.00 0.00 C ATOM 288 O TYR A 23 -5.746 10.258 7.297 1.00 0.00 O ATOM 289 CB TYR A 23 -7.723 8.773 5.250 1.00 0.00 C ATOM 290 CG TYR A 23 -7.998 7.526 4.440 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.413 6.312 4.777 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.843 7.563 3.337 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.661 5.171 4.039 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.098 6.426 2.595 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.504 5.232 2.950 1.00 0.00 C ATOM 296 OH TYR A 23 -8.754 4.098 2.212 1.00 0.00 O ATOM 0 H TYR A 23 -5.647 7.614 6.356 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.039 9.555 4.166 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.989 8.586 6.290 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.369 9.576 4.895 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.753 6.259 5.630 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.308 8.496 3.055 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.197 4.235 4.314 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.759 6.471 1.742 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.369 4.313 1.480 1.00 0.00 H new ATOM 306 N THR A 24 -6.233 11.630 5.580 1.00 0.00 N ATOM 307 CA THR A 24 -6.064 12.847 6.363 1.00 0.00 C ATOM 308 C THR A 24 -7.269 13.095 7.262 1.00 0.00 C ATOM 309 O THR A 24 -8.369 12.618 6.986 1.00 0.00 O ATOM 310 CB THR A 24 -5.854 14.074 5.455 1.00 0.00 C ATOM 311 OG1 THR A 24 -7.006 14.274 4.629 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.622 13.896 4.581 1.00 0.00 C ATOM 0 H THR A 24 -6.492 11.788 4.606 1.00 0.00 H new ATOM 0 HA THR A 24 -5.177 12.705 6.981 1.00 0.00 H new ATOM 0 HB THR A 24 -5.706 14.948 6.090 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.936 15.139 4.175 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.494 14.775 3.949 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.742 13.773 5.213 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.745 13.013 3.954 1.00 0.00 H new ATOM 320 N GLU A 25 -7.054 13.845 8.339 1.00 0.00 N ATOM 321 CA GLU A 25 -8.125 14.156 9.279 1.00 0.00 C ATOM 322 C GLU A 25 -9.421 14.478 8.540 1.00 0.00 C ATOM 323 O GLU A 25 -10.508 14.108 8.981 1.00 0.00 O ATOM 324 CB GLU A 25 -7.726 15.334 10.169 1.00 0.00 C ATOM 325 CG GLU A 25 -7.320 16.575 9.392 1.00 0.00 C ATOM 326 CD GLU A 25 -7.117 17.783 10.285 1.00 0.00 C ATOM 327 OE1 GLU A 25 -8.126 18.351 10.753 1.00 0.00 O ATOM 328 OE2 GLU A 25 -5.949 18.160 10.516 1.00 0.00 O ATOM 0 H GLU A 25 -6.149 14.248 8.582 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.292 13.278 9.904 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.561 15.583 10.824 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.898 15.030 10.810 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.398 16.372 8.847 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.086 16.801 8.650 1.00 0.00 H new ATOM 335 N ASN A 26 -9.296 15.171 7.413 1.00 0.00 N ATOM 336 CA ASN A 26 -10.456 15.545 6.613 1.00 0.00 C ATOM 337 C ASN A 26 -11.104 14.315 5.985 1.00 0.00 C ATOM 338 O ASN A 26 -12.326 14.233 5.870 1.00 0.00 O ATOM 339 CB ASN A 26 -10.051 16.536 5.520 1.00 0.00 C ATOM 340 CG ASN A 26 -11.183 17.469 5.136 1.00 0.00 C ATOM 341 OD1 ASN A 26 -12.339 17.057 5.047 1.00 0.00 O ATOM 342 ND2 ASN A 26 -10.853 18.735 4.906 1.00 0.00 N ATOM 0 H ASN A 26 -8.403 15.485 7.033 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.182 16.019 7.273 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.200 17.124 5.864 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.723 15.986 4.638 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.572 19.410 4.644 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.881 19.032 4.992 1.00 0.00 H new ATOM 349 N GLY A 27 -10.274 13.358 5.580 1.00 0.00 N ATOM 350 CA GLY A 27 -10.783 12.144 4.970 1.00 0.00 C ATOM 351 C GLY A 27 -10.216 11.910 3.583 1.00 0.00 C ATOM 352 O GLY A 27 -10.817 11.209 2.770 1.00 0.00 O ATOM 0 H GLY A 27 -9.258 13.402 5.664 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.542 11.293 5.606 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.870 12.199 4.910 1.00 0.00 H new ATOM 356 N GLU A 28 -9.055 12.500 3.313 1.00 0.00 N ATOM 357 CA GLU A 28 -8.409 12.354 2.014 1.00 0.00 C ATOM 358 C GLU A 28 -7.384 11.224 2.041 1.00 0.00 C ATOM 359 O GLU A 28 -6.419 11.264 2.804 1.00 0.00 O ATOM 360 CB GLU A 28 -7.730 13.663 1.607 1.00 0.00 C ATOM 361 CG GLU A 28 -8.679 14.850 1.554 1.00 0.00 C ATOM 362 CD GLU A 28 -9.327 15.018 0.194 1.00 0.00 C ATOM 363 OE1 GLU A 28 -8.620 15.418 -0.755 1.00 0.00 O ATOM 364 OE2 GLU A 28 -10.541 14.749 0.077 1.00 0.00 O ATOM 0 H GLU A 28 -8.544 13.083 3.976 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.177 12.108 1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.928 13.881 2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.268 13.534 0.628 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.455 14.724 2.309 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.133 15.759 1.807 1.00 0.00 H new ATOM 371 N VAL A 29 -7.601 10.216 1.202 1.00 0.00 N ATOM 372 CA VAL A 29 -6.697 9.074 1.127 1.00 0.00 C ATOM 373 C VAL A 29 -5.413 9.438 0.391 1.00 0.00 C ATOM 374 O VAL A 29 -5.445 9.847 -0.770 1.00 0.00 O ATOM 375 CB VAL A 29 -7.361 7.878 0.420 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.425 8.114 -1.081 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.612 6.592 0.734 1.00 0.00 C ATOM 0 H VAL A 29 -8.396 10.167 0.564 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.457 8.792 2.152 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.381 7.778 0.792 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.897 7.259 -1.564 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.008 9.012 -1.284 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.416 8.240 -1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.095 5.757 0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.581 6.678 0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.623 6.418 1.810 1.00 0.00 H new ATOM 387 N TYR A 30 -4.283 9.285 1.073 1.00 0.00 N ATOM 388 CA TYR A 30 -2.987 9.598 0.484 1.00 0.00 C ATOM 389 C TYR A 30 -2.008 8.443 0.675 1.00 0.00 C ATOM 390 O TYR A 30 -2.267 7.515 1.440 1.00 0.00 O ATOM 391 CB TYR A 30 -2.416 10.873 1.107 1.00 0.00 C ATOM 392 CG TYR A 30 -2.204 10.776 2.600 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.245 11.020 3.487 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.962 10.438 3.125 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.055 10.932 4.853 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.764 10.347 4.489 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.813 10.595 5.349 1.00 0.00 C ATOM 398 OH TYR A 30 -1.621 10.506 6.708 1.00 0.00 O ATOM 0 H TYR A 30 -4.239 8.946 2.034 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.130 9.756 -0.585 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.465 11.107 0.628 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.091 11.703 0.898 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.219 11.283 3.102 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.138 10.243 2.455 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.875 11.126 5.529 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.208 10.083 4.880 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.691 10.258 6.891 1.00 0.00 H new ATOM 408 N PHE A 31 -0.882 8.509 -0.027 1.00 0.00 N ATOM 409 CA PHE A 31 0.137 7.470 0.063 1.00 0.00 C ATOM 410 C PHE A 31 1.448 8.038 0.599 1.00 0.00 C ATOM 411 O PHE A 31 1.990 8.999 0.052 1.00 0.00 O ATOM 412 CB PHE A 31 0.368 6.832 -1.308 1.00 0.00 C ATOM 413 CG PHE A 31 -0.800 6.024 -1.797 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.818 6.622 -2.521 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.879 4.666 -1.534 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.894 5.881 -2.972 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.952 3.919 -1.982 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.961 4.528 -2.703 1.00 0.00 C ATOM 0 H PHE A 31 -0.652 9.271 -0.665 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.218 6.707 0.756 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.586 7.616 -2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.248 6.191 -1.258 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.771 7.679 -2.736 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.092 4.185 -0.972 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.682 6.360 -3.534 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.002 2.861 -1.769 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.800 3.947 -3.056 1.00 0.00 H new ATOM 428 N ILE A 32 1.951 7.438 1.672 1.00 0.00 N ATOM 429 CA ILE A 32 3.198 7.883 2.282 1.00 0.00 C ATOM 430 C ILE A 32 4.386 7.093 1.744 1.00 0.00 C ATOM 431 O ILE A 32 4.443 5.871 1.878 1.00 0.00 O ATOM 432 CB ILE A 32 3.156 7.745 3.815 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.417 8.933 4.436 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.566 7.640 4.377 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.315 10.111 4.741 1.00 0.00 C ATOM 0 H ILE A 32 1.514 6.642 2.137 1.00 0.00 H new ATOM 0 HA ILE A 32 3.317 8.935 2.023 1.00 0.00 H new ATOM 0 HB ILE A 32 2.616 6.832 4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.628 9.255 3.757 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.932 8.608 5.357 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.519 7.543 5.462 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.061 6.765 3.956 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.129 8.536 4.117 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.724 10.915 5.179 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.089 9.806 5.445 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.780 10.462 3.820 1.00 0.00 H new ATOM 447 N ASP A 33 5.334 7.800 1.138 1.00 0.00 N ATOM 448 CA ASP A 33 6.523 7.165 0.582 1.00 0.00 C ATOM 449 C ASP A 33 7.742 7.431 1.460 1.00 0.00 C ATOM 450 O ASP A 33 8.337 8.508 1.404 1.00 0.00 O ATOM 451 CB ASP A 33 6.782 7.672 -0.838 1.00 0.00 C ATOM 452 CG ASP A 33 8.076 7.136 -1.417 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.091 7.121 -0.689 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.074 6.730 -2.598 1.00 0.00 O ATOM 0 H ASP A 33 5.302 8.813 1.019 1.00 0.00 H new ATOM 0 HA ASP A 33 6.348 6.090 0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.952 7.381 -1.481 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.814 8.762 -0.831 1.00 0.00 H new ATOM 459 N HIS A 34 8.107 6.444 2.272 1.00 0.00 N ATOM 460 CA HIS A 34 9.255 6.572 3.163 1.00 0.00 C ATOM 461 C HIS A 34 10.561 6.526 2.377 1.00 0.00 C ATOM 462 O HIS A 34 11.438 7.369 2.561 1.00 0.00 O ATOM 463 CB HIS A 34 9.238 5.461 4.214 1.00 0.00 C ATOM 464 CG HIS A 34 8.050 5.514 5.123 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.130 5.899 6.445 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.746 5.230 4.894 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.928 5.847 6.990 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.070 5.445 6.070 1.00 0.00 N ATOM 0 H HIS A 34 7.625 5.547 2.331 1.00 0.00 H new ATOM 0 HA HIS A 34 9.188 7.537 3.665 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.256 4.495 3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.146 5.525 4.813 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.317 4.897 3.960 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.688 6.092 8.014 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.068 5.315 6.210 1.00 0.00 H new ATOM 476 N ASN A 35 10.683 5.534 1.500 1.00 0.00 N ATOM 477 CA ASN A 35 11.883 5.377 0.686 1.00 0.00 C ATOM 478 C ASN A 35 12.430 6.735 0.255 1.00 0.00 C ATOM 479 O ASN A 35 13.637 6.905 0.082 1.00 0.00 O ATOM 480 CB ASN A 35 11.581 4.522 -0.546 1.00 0.00 C ATOM 481 CG ASN A 35 10.310 4.955 -1.252 1.00 0.00 C ATOM 482 OD1 ASN A 35 9.169 4.510 -0.740 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 10.356 5.680 -2.246 1.00 0.00 N flip ATOM 0 H ASN A 35 9.966 4.828 1.335 1.00 0.00 H new ATOM 0 HA ASN A 35 12.639 4.876 1.291 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.418 4.582 -1.241 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.490 3.478 -0.247 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.257 5.998 -2.604 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.494 5.963 -2.711 1.00 0.00 H new ATOM 490 N THR A 36 11.532 7.701 0.084 1.00 0.00 N ATOM 491 CA THR A 36 11.923 9.043 -0.327 1.00 0.00 C ATOM 492 C THR A 36 11.322 10.098 0.595 1.00 0.00 C ATOM 493 O THR A 36 11.521 11.297 0.398 1.00 0.00 O ATOM 494 CB THR A 36 11.489 9.336 -1.776 1.00 0.00 C ATOM 495 OG1 THR A 36 10.064 9.259 -1.885 1.00 0.00 O ATOM 496 CG2 THR A 36 12.131 8.352 -2.742 1.00 0.00 C ATOM 0 H THR A 36 10.529 7.578 0.224 1.00 0.00 H new ATOM 0 HA THR A 36 13.010 9.088 -0.265 1.00 0.00 H new ATOM 0 HB THR A 36 11.819 10.342 -2.035 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.678 10.152 -1.764 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.810 8.578 -3.759 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.216 8.434 -2.677 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.828 7.338 -2.483 1.00 0.00 H new ATOM 504 N LYS A 37 10.584 9.644 1.603 1.00 0.00 N ATOM 505 CA LYS A 37 9.954 10.548 2.557 1.00 0.00 C ATOM 506 C LYS A 37 9.104 11.592 1.840 1.00 0.00 C ATOM 507 O LYS A 37 9.195 12.786 2.125 1.00 0.00 O ATOM 508 CB LYS A 37 11.017 11.242 3.413 1.00 0.00 C ATOM 509 CG LYS A 37 11.945 10.277 4.130 1.00 0.00 C ATOM 510 CD LYS A 37 13.147 9.918 3.273 1.00 0.00 C ATOM 511 CE LYS A 37 14.132 9.042 4.032 1.00 0.00 C ATOM 512 NZ LYS A 37 14.993 9.841 4.948 1.00 0.00 N ATOM 0 H LYS A 37 10.408 8.655 1.780 1.00 0.00 H new ATOM 0 HA LYS A 37 9.304 9.957 3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.611 11.900 2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.522 11.873 4.151 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.284 10.724 5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.398 9.370 4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.813 9.398 2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 37 13.647 10.830 2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.585 8.295 4.607 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.759 8.502 3.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.650 9.208 5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 15.534 10.537 4.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.397 10.336 5.641 1.00 0.00 H new ATOM 526 N THR A 38 8.275 11.133 0.906 1.00 0.00 N ATOM 527 CA THR A 38 7.409 12.027 0.148 1.00 0.00 C ATOM 528 C THR A 38 5.948 11.604 0.262 1.00 0.00 C ATOM 529 O THR A 38 5.644 10.495 0.703 1.00 0.00 O ATOM 530 CB THR A 38 7.805 12.065 -1.340 1.00 0.00 C ATOM 531 OG1 THR A 38 9.228 12.170 -1.465 1.00 0.00 O ATOM 532 CG2 THR A 38 7.140 13.236 -2.048 1.00 0.00 C ATOM 0 H THR A 38 8.186 10.148 0.657 1.00 0.00 H new ATOM 0 HA THR A 38 7.531 13.023 0.575 1.00 0.00 H new ATOM 0 HB THR A 38 7.467 11.140 -1.807 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.472 12.192 -2.414 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.435 13.242 -3.097 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.057 13.137 -1.976 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.451 14.169 -1.579 1.00 0.00 H new ATOM 540 N THR A 39 5.046 12.495 -0.139 1.00 0.00 N ATOM 541 CA THR A 39 3.617 12.214 -0.081 1.00 0.00 C ATOM 542 C THR A 39 2.948 12.491 -1.422 1.00 0.00 C ATOM 543 O THR A 39 3.191 13.523 -2.047 1.00 0.00 O ATOM 544 CB THR A 39 2.924 13.053 1.009 1.00 0.00 C ATOM 545 OG1 THR A 39 3.525 14.351 1.084 1.00 0.00 O ATOM 546 CG2 THR A 39 3.018 12.366 2.363 1.00 0.00 C ATOM 0 H THR A 39 5.280 13.417 -0.507 1.00 0.00 H new ATOM 0 HA THR A 39 3.512 11.157 0.163 1.00 0.00 H new ATOM 0 HB THR A 39 1.872 13.155 0.744 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.078 14.879 1.778 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.522 12.977 3.116 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.534 11.391 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.066 12.237 2.633 1.00 0.00 H new ATOM 554 N SER A 40 2.103 11.563 -1.859 1.00 0.00 N ATOM 555 CA SER A 40 1.400 11.706 -3.129 1.00 0.00 C ATOM 556 C SER A 40 -0.090 11.426 -2.960 1.00 0.00 C ATOM 557 O SER A 40 -0.511 10.823 -1.972 1.00 0.00 O ATOM 558 CB SER A 40 1.993 10.759 -4.174 1.00 0.00 C ATOM 559 OG SER A 40 1.862 11.293 -5.480 1.00 0.00 O ATOM 0 H SER A 40 1.888 10.704 -1.353 1.00 0.00 H new ATOM 0 HA SER A 40 1.522 12.734 -3.470 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.046 10.583 -3.954 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.490 9.793 -4.121 1.00 0.00 H new ATOM 0 HG SER A 40 2.250 10.670 -6.129 1.00 0.00 H new ATOM 565 N TRP A 41 -0.882 11.867 -3.930 1.00 0.00 N ATOM 566 CA TRP A 41 -2.326 11.664 -3.889 1.00 0.00 C ATOM 567 C TRP A 41 -2.715 10.377 -4.608 1.00 0.00 C ATOM 568 O TRP A 41 -3.700 9.729 -4.252 1.00 0.00 O ATOM 569 CB TRP A 41 -3.047 12.855 -4.523 1.00 0.00 C ATOM 570 CG TRP A 41 -3.089 14.064 -3.638 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.598 15.306 -3.922 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.651 14.144 -2.323 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.822 16.154 -2.864 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.467 15.465 -1.871 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.294 13.229 -1.485 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.901 15.890 -0.618 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.725 13.652 -0.242 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.528 14.973 0.181 1.00 0.00 C ATOM 0 H TRP A 41 -0.549 12.367 -4.754 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.627 11.580 -2.845 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.551 13.115 -5.458 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.066 12.562 -4.774 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -2.106 15.582 -4.843 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.552 17.137 -2.824 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.451 12.209 -1.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.748 16.907 -0.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.222 12.953 0.414 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.878 15.274 1.157 1.00 0.00 H new ATOM 589 N LEU A 42 -1.937 10.012 -5.621 1.00 0.00 N ATOM 590 CA LEU A 42 -2.201 8.800 -6.390 1.00 0.00 C ATOM 591 C LEU A 42 -1.426 7.616 -5.823 1.00 0.00 C ATOM 592 O LEU A 42 -0.630 7.768 -4.896 1.00 0.00 O ATOM 593 CB LEU A 42 -1.828 9.013 -7.858 1.00 0.00 C ATOM 594 CG LEU A 42 -2.705 9.993 -8.638 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.097 10.285 -10.001 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.116 9.443 -8.788 1.00 0.00 C ATOM 0 H LEU A 42 -1.119 10.537 -5.929 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.266 8.580 -6.320 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.797 9.364 -7.903 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.858 8.048 -8.364 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.758 10.927 -8.079 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.735 10.984 -10.542 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.107 10.722 -9.872 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.013 9.358 -10.568 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.726 10.154 -9.346 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.082 8.495 -9.324 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.552 9.286 -7.801 1.00 0.00 H new ATOM 608 N ASP A 43 -1.662 6.436 -6.387 1.00 0.00 N ATOM 609 CA ASP A 43 -0.984 5.225 -5.940 1.00 0.00 C ATOM 610 C ASP A 43 0.241 4.939 -6.803 1.00 0.00 C ATOM 611 O ASP A 43 0.230 5.123 -8.020 1.00 0.00 O ATOM 612 CB ASP A 43 -1.942 4.034 -5.980 1.00 0.00 C ATOM 613 CG ASP A 43 -1.227 2.725 -6.255 1.00 0.00 C ATOM 614 OD1 ASP A 43 -0.716 2.116 -5.293 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.178 2.312 -7.433 1.00 0.00 O ATOM 0 H ASP A 43 -2.318 6.293 -7.155 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.654 5.380 -4.913 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.470 3.964 -5.029 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.695 4.202 -6.750 1.00 0.00 H new