USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 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 -17:sc= 1.23 USER MOD Set 1.2: A 38 THR OG1 : rot 90:sc= 0.979 USER MOD Set 2.1: A 18 ASN : amide:sc= -2.68! C(o=-14!,f=-14!) USER MOD Set 2.2: A 35 ASN : amide:sc= -11.2! C(o=-14!,f=-8.9!) 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 180:sc= 0.0345 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.77! X(o=-1.8!,f=-1.8) 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 0.677 -3.030 -1.459 1.00 0.00 N ATOM 158 CA LEU A 15 1.708 -2.008 -1.320 1.00 0.00 C ATOM 159 C LEU A 15 2.980 -2.597 -0.718 1.00 0.00 C ATOM 160 O LEU A 15 2.958 -3.622 -0.037 1.00 0.00 O ATOM 161 CB LEU A 15 1.201 -0.859 -0.446 1.00 0.00 C ATOM 162 CG LEU A 15 0.242 0.123 -1.120 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.704 0.731 -0.096 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.018 1.212 -1.846 1.00 0.00 C ATOM 0 HA LEU A 15 1.941 -1.625 -2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.702 -1.284 0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.062 -0.301 -0.079 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.352 -0.422 -1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.379 1.427 -0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.284 -0.061 0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.128 1.263 0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.320 1.902 -2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.637 1.755 -1.132 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.654 0.760 -2.607 1.00 0.00 H new ATOM 176 N PRO A 16 4.118 -1.933 -0.973 1.00 0.00 N ATOM 177 CA PRO A 16 5.421 -2.371 -0.464 1.00 0.00 C ATOM 178 C PRO A 16 5.542 -2.195 1.046 1.00 0.00 C ATOM 179 O PRO A 16 4.542 -2.018 1.741 1.00 0.00 O ATOM 180 CB PRO A 16 6.411 -1.456 -1.190 1.00 0.00 C ATOM 181 CG PRO A 16 5.625 -0.235 -1.522 1.00 0.00 C ATOM 182 CD PRO A 16 4.219 -0.704 -1.778 1.00 0.00 C ATOM 0 HA PRO A 16 5.592 -3.433 -0.641 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.266 -1.217 -0.557 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.803 -1.931 -2.089 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.654 0.482 -0.702 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.035 0.266 -2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.485 0.040 -1.469 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.048 -0.901 -2.836 1.00 0.00 H new ATOM 190 N GLU A 17 6.772 -2.245 1.546 1.00 0.00 N ATOM 191 CA GLU A 17 7.022 -2.091 2.975 1.00 0.00 C ATOM 192 C GLU A 17 7.509 -0.680 3.293 1.00 0.00 C ATOM 193 O GLU A 17 7.486 -0.250 4.446 1.00 0.00 O ATOM 194 CB GLU A 17 8.054 -3.117 3.448 1.00 0.00 C ATOM 195 CG GLU A 17 9.438 -2.905 2.858 1.00 0.00 C ATOM 196 CD GLU A 17 9.606 -3.576 1.509 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.871 -4.547 1.233 1.00 0.00 O ATOM 198 OE2 GLU A 17 10.474 -3.130 0.730 1.00 0.00 O ATOM 0 H GLU A 17 7.611 -2.391 0.984 1.00 0.00 H new ATOM 0 HA GLU A 17 6.083 -2.260 3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.122 -3.077 4.535 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.706 -4.116 3.187 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.625 -1.836 2.754 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.187 -3.293 3.549 1.00 0.00 H new ATOM 205 N ASN A 18 7.949 0.034 2.263 1.00 0.00 N ATOM 206 CA ASN A 18 8.443 1.396 2.432 1.00 0.00 C ATOM 207 C ASN A 18 7.350 2.414 2.118 1.00 0.00 C ATOM 208 O ASN A 18 7.636 3.572 1.814 1.00 0.00 O ATOM 209 CB ASN A 18 9.655 1.637 1.530 1.00 0.00 C ATOM 210 CG ASN A 18 9.549 0.899 0.210 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.336 -0.313 0.179 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.698 1.628 -0.890 1.00 0.00 N ATOM 0 H ASN A 18 7.974 -0.307 1.302 1.00 0.00 H new ATOM 0 HA ASN A 18 8.743 1.521 3.472 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.755 2.705 1.339 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.560 1.320 2.049 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.637 1.186 -1.807 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.873 2.630 -0.818 1.00 0.00 H new ATOM 219 N TRP A 19 6.100 1.973 2.195 1.00 0.00 N ATOM 220 CA TRP A 19 4.964 2.846 1.919 1.00 0.00 C ATOM 221 C TRP A 19 3.869 2.661 2.964 1.00 0.00 C ATOM 222 O TRP A 19 3.832 1.649 3.664 1.00 0.00 O ATOM 223 CB TRP A 19 4.406 2.565 0.523 1.00 0.00 C ATOM 224 CG TRP A 19 5.284 3.072 -0.581 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.535 2.629 -0.901 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.977 4.118 -1.508 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.025 3.338 -1.972 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.087 4.257 -2.363 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.871 4.951 -1.701 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.122 5.194 -3.392 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.907 5.881 -2.722 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.026 5.996 -3.557 1.00 0.00 C ATOM 0 H TRP A 19 5.847 1.017 2.446 1.00 0.00 H new ATOM 0 HA TRP A 19 5.312 3.878 1.963 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.269 1.490 0.404 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.421 3.024 0.434 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.062 1.838 -0.388 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.938 3.202 -2.405 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.003 4.869 -1.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.984 5.285 -4.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.058 6.530 -2.879 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.023 6.733 -4.347 1.00 0.00 H new ATOM 243 N GLU A 20 2.980 3.644 3.064 1.00 0.00 N ATOM 244 CA GLU A 20 1.885 3.588 4.026 1.00 0.00 C ATOM 245 C GLU A 20 0.706 4.436 3.557 1.00 0.00 C ATOM 246 O GLU A 20 0.794 5.662 3.501 1.00 0.00 O ATOM 247 CB GLU A 20 2.358 4.067 5.400 1.00 0.00 C ATOM 248 CG GLU A 20 1.605 3.435 6.558 1.00 0.00 C ATOM 249 CD GLU A 20 2.342 3.569 7.876 1.00 0.00 C ATOM 250 OE1 GLU A 20 2.200 4.624 8.530 1.00 0.00 O ATOM 251 OE2 GLU A 20 3.060 2.620 8.254 1.00 0.00 O ATOM 0 H GLU A 20 2.996 4.488 2.491 1.00 0.00 H new ATOM 0 HA GLU A 20 1.557 2.552 4.105 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.420 3.848 5.506 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.249 5.150 5.455 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.624 3.901 6.646 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.438 2.379 6.345 1.00 0.00 H new ATOM 258 N MET A 21 -0.395 3.773 3.222 1.00 0.00 N ATOM 259 CA MET A 21 -1.592 4.465 2.759 1.00 0.00 C ATOM 260 C MET A 21 -2.485 4.853 3.933 1.00 0.00 C ATOM 261 O MET A 21 -2.968 3.992 4.668 1.00 0.00 O ATOM 262 CB MET A 21 -2.371 3.584 1.780 1.00 0.00 C ATOM 263 CG MET A 21 -3.612 4.254 1.214 1.00 0.00 C ATOM 264 SD MET A 21 -4.268 3.395 -0.229 1.00 0.00 S ATOM 265 CE MET A 21 -5.229 2.102 0.554 1.00 0.00 C ATOM 0 H MET A 21 -0.484 2.758 3.262 1.00 0.00 H new ATOM 0 HA MET A 21 -1.279 5.375 2.247 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.714 3.301 0.958 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.664 2.664 2.286 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.380 4.298 1.986 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.373 5.282 0.942 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.699 1.484 -0.211 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.575 1.484 1.169 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.999 2.550 1.181 1.00 0.00 H new ATOM 275 N ALA A 22 -2.699 6.153 4.104 1.00 0.00 N ATOM 276 CA ALA A 22 -3.535 6.654 5.189 1.00 0.00 C ATOM 277 C ALA A 22 -4.382 7.836 4.728 1.00 0.00 C ATOM 278 O ALA A 22 -4.083 8.469 3.716 1.00 0.00 O ATOM 279 CB ALA A 22 -2.674 7.050 6.379 1.00 0.00 C ATOM 0 H ALA A 22 -2.305 6.879 3.505 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.210 5.854 5.494 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.311 7.422 7.181 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.118 6.181 6.731 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.975 7.831 6.079 1.00 0.00 H new ATOM 285 N TYR A 23 -5.439 8.127 5.478 1.00 0.00 N ATOM 286 CA TYR A 23 -6.331 9.232 5.145 1.00 0.00 C ATOM 287 C TYR A 23 -6.122 10.406 6.096 1.00 0.00 C ATOM 288 O TYR A 23 -5.917 10.221 7.296 1.00 0.00 O ATOM 289 CB TYR A 23 -7.788 8.771 5.198 1.00 0.00 C ATOM 290 CG TYR A 23 -8.070 7.553 4.348 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.444 6.340 4.609 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.960 7.614 3.283 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.697 5.224 3.835 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.220 6.503 2.505 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.586 5.310 2.784 1.00 0.00 C ATOM 296 OH TYR A 23 -8.842 4.202 2.011 1.00 0.00 O ATOM 0 H TYR A 23 -5.699 7.614 6.320 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.098 9.562 4.133 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.053 8.551 6.232 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.431 9.588 4.871 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.748 6.269 5.431 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.457 8.546 3.060 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.201 4.289 4.052 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.916 6.568 1.682 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.492 4.432 1.314 1.00 0.00 H new ATOM 306 N THR A 24 -6.176 11.618 5.550 1.00 0.00 N ATOM 307 CA THR A 24 -5.992 12.824 6.348 1.00 0.00 C ATOM 308 C THR A 24 -7.191 13.069 7.257 1.00 0.00 C ATOM 309 O THR A 24 -8.307 12.649 6.954 1.00 0.00 O ATOM 310 CB THR A 24 -5.778 14.060 5.455 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.981 14.363 4.740 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.642 13.826 4.470 1.00 0.00 C ATOM 0 H THR A 24 -6.346 11.790 4.559 1.00 0.00 H new ATOM 0 HA THR A 24 -5.103 12.668 6.958 1.00 0.00 H new ATOM 0 HB THR A 24 -5.515 14.902 6.096 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.837 15.151 4.176 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.510 14.713 3.850 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.721 13.625 5.018 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.880 12.972 3.836 1.00 0.00 H new ATOM 320 N GLU A 25 -6.952 13.753 8.372 1.00 0.00 N ATOM 321 CA GLU A 25 -8.014 14.053 9.325 1.00 0.00 C ATOM 322 C GLU A 25 -9.318 14.379 8.602 1.00 0.00 C ATOM 323 O GLU A 25 -10.391 13.932 9.003 1.00 0.00 O ATOM 324 CB GLU A 25 -7.609 15.225 10.221 1.00 0.00 C ATOM 325 CG GLU A 25 -8.291 15.217 11.579 1.00 0.00 C ATOM 326 CD GLU A 25 -8.039 13.937 12.351 1.00 0.00 C ATOM 327 OE1 GLU A 25 -6.972 13.832 12.993 1.00 0.00 O ATOM 328 OE2 GLU A 25 -8.906 13.040 12.313 1.00 0.00 O ATOM 0 H GLU A 25 -6.034 14.109 8.637 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.172 13.169 9.943 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.529 15.204 10.366 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.844 16.159 9.711 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.937 16.066 12.164 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.364 15.350 11.443 1.00 0.00 H new ATOM 335 N ASN A 26 -9.215 15.163 7.533 1.00 0.00 N ATOM 336 CA ASN A 26 -10.385 15.550 6.754 1.00 0.00 C ATOM 337 C ASN A 26 -11.059 14.327 6.139 1.00 0.00 C ATOM 338 O ASN A 26 -12.285 14.228 6.115 1.00 0.00 O ATOM 339 CB ASN A 26 -9.987 16.534 5.652 1.00 0.00 C ATOM 340 CG ASN A 26 -9.883 17.960 6.159 1.00 0.00 C ATOM 341 OD1 ASN A 26 -9.226 18.226 7.165 1.00 0.00 O ATOM 342 ND2 ASN A 26 -10.535 18.884 5.463 1.00 0.00 N ATOM 0 H ASN A 26 -8.334 15.542 7.187 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.094 16.034 7.426 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.030 16.232 5.227 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.721 16.490 4.847 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.503 19.860 5.757 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.067 18.617 4.635 1.00 0.00 H new ATOM 349 N GLY A 27 -10.248 13.397 5.644 1.00 0.00 N ATOM 350 CA GLY A 27 -10.783 12.193 5.037 1.00 0.00 C ATOM 351 C GLY A 27 -10.233 11.951 3.646 1.00 0.00 C ATOM 352 O GLY A 27 -10.822 11.211 2.859 1.00 0.00 O ATOM 0 H GLY A 27 -9.230 13.456 5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.551 11.337 5.670 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.869 12.267 4.987 1.00 0.00 H new ATOM 356 N GLU A 28 -9.100 12.577 3.342 1.00 0.00 N ATOM 357 CA GLU A 28 -8.472 12.427 2.034 1.00 0.00 C ATOM 358 C GLU A 28 -7.421 11.321 2.059 1.00 0.00 C ATOM 359 O GLU A 28 -6.455 11.384 2.820 1.00 0.00 O ATOM 360 CB GLU A 28 -7.831 13.746 1.598 1.00 0.00 C ATOM 361 CG GLU A 28 -8.827 14.881 1.430 1.00 0.00 C ATOM 362 CD GLU A 28 -9.424 14.932 0.038 1.00 0.00 C ATOM 363 OE1 GLU A 28 -8.763 15.477 -0.872 1.00 0.00 O ATOM 364 OE2 GLU A 28 -10.552 14.427 -0.143 1.00 0.00 O ATOM 0 H GLU A 28 -8.599 13.192 3.983 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.245 12.153 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.082 14.037 2.335 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.307 13.591 0.655 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.628 14.768 2.161 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.332 15.828 1.644 1.00 0.00 H new ATOM 371 N VAL A 29 -7.617 10.307 1.222 1.00 0.00 N ATOM 372 CA VAL A 29 -6.687 9.187 1.147 1.00 0.00 C ATOM 373 C VAL A 29 -5.401 9.588 0.432 1.00 0.00 C ATOM 374 O VAL A 29 -5.437 10.171 -0.652 1.00 0.00 O ATOM 375 CB VAL A 29 -7.314 7.985 0.417 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.400 8.253 -1.078 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.518 6.719 0.695 1.00 0.00 C ATOM 0 H VAL A 29 -8.412 10.238 0.586 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.455 8.899 2.172 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.326 7.841 0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.846 7.392 -1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.017 9.134 -1.255 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.399 8.425 -1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.975 5.879 0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.493 6.850 0.347 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.514 6.520 1.767 1.00 0.00 H new ATOM 387 N TYR A 30 -4.267 9.270 1.045 1.00 0.00 N ATOM 388 CA TYR A 30 -2.968 9.599 0.468 1.00 0.00 C ATOM 389 C TYR A 30 -1.987 8.443 0.641 1.00 0.00 C ATOM 390 O TYR A 30 -2.250 7.497 1.383 1.00 0.00 O ATOM 391 CB TYR A 30 -2.403 10.863 1.117 1.00 0.00 C ATOM 392 CG TYR A 30 -2.206 10.741 2.611 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.262 10.944 3.490 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.963 10.421 3.143 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.085 10.833 4.856 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.777 10.307 4.507 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.842 10.515 5.359 1.00 0.00 C ATOM 398 OH TYR A 30 -1.662 10.403 6.719 1.00 0.00 O ATOM 0 H TYR A 30 -4.220 8.785 1.941 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.107 9.778 -0.598 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.447 11.104 0.652 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.075 11.697 0.915 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.238 11.193 3.099 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.127 10.259 2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.917 10.995 5.526 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.196 10.057 4.904 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.728 10.173 6.908 1.00 0.00 H new ATOM 408 N PHE A 31 -0.855 8.528 -0.050 1.00 0.00 N ATOM 409 CA PHE A 31 0.166 7.490 0.025 1.00 0.00 C ATOM 410 C PHE A 31 1.474 8.053 0.574 1.00 0.00 C ATOM 411 O PHE A 31 2.030 9.005 0.027 1.00 0.00 O ATOM 412 CB PHE A 31 0.403 6.876 -1.356 1.00 0.00 C ATOM 413 CG PHE A 31 -0.763 6.076 -1.863 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.773 6.684 -2.591 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.848 4.716 -1.613 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.847 5.950 -3.058 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.919 3.976 -2.079 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.919 4.594 -2.803 1.00 0.00 C ATOM 0 H PHE A 31 -0.622 9.305 -0.668 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.190 6.715 0.703 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.623 7.673 -2.066 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.283 6.234 -1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.720 7.743 -2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.068 4.228 -1.047 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.629 6.436 -3.622 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.973 2.916 -1.877 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.756 4.018 -3.169 1.00 0.00 H new ATOM 428 N ILE A 32 1.958 7.459 1.660 1.00 0.00 N ATOM 429 CA ILE A 32 3.199 7.900 2.283 1.00 0.00 C ATOM 430 C ILE A 32 4.391 7.110 1.753 1.00 0.00 C ATOM 431 O ILE A 32 4.443 5.886 1.879 1.00 0.00 O ATOM 432 CB ILE A 32 3.142 7.756 3.815 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.398 8.942 4.433 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.547 7.648 4.390 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.291 10.124 4.737 1.00 0.00 C ATOM 0 H ILE A 32 1.509 6.671 2.126 1.00 0.00 H new ATOM 0 HA ILE A 32 3.322 8.953 2.030 1.00 0.00 H new ATOM 0 HB ILE A 32 2.599 6.843 4.059 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.608 9.259 3.752 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.914 8.617 5.354 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.490 7.547 5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.046 6.775 3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.113 8.545 4.139 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.696 10.927 5.173 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.066 9.823 5.442 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.755 10.476 3.816 1.00 0.00 H new ATOM 447 N ASP A 33 5.348 7.817 1.163 1.00 0.00 N ATOM 448 CA ASP A 33 6.542 7.183 0.617 1.00 0.00 C ATOM 449 C ASP A 33 7.751 7.439 1.511 1.00 0.00 C ATOM 450 O ASP A 33 8.348 8.515 1.471 1.00 0.00 O ATOM 451 CB ASP A 33 6.818 7.699 -0.796 1.00 0.00 C ATOM 452 CG ASP A 33 8.126 7.176 -1.358 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.142 7.216 -0.633 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.132 6.726 -2.523 1.00 0.00 O ATOM 0 H ASP A 33 5.320 8.830 1.050 1.00 0.00 H new ATOM 0 HA ASP A 33 6.366 6.108 0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.000 7.405 -1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.841 8.789 -0.784 1.00 0.00 H new ATOM 459 N HIS A 34 8.106 6.444 2.318 1.00 0.00 N ATOM 460 CA HIS A 34 9.243 6.562 3.222 1.00 0.00 C ATOM 461 C HIS A 34 10.559 6.505 2.452 1.00 0.00 C ATOM 462 O HIS A 34 11.453 7.321 2.669 1.00 0.00 O ATOM 463 CB HIS A 34 9.205 5.451 4.272 1.00 0.00 C ATOM 464 CG HIS A 34 8.007 5.516 5.169 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.075 5.913 6.488 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.705 5.234 4.930 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.868 5.870 7.022 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.018 5.461 6.097 1.00 0.00 N ATOM 0 H HIS A 34 7.622 5.547 2.364 1.00 0.00 H new ATOM 0 HA HIS A 34 9.177 7.528 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.219 4.485 3.768 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.108 5.506 4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.285 4.894 3.995 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.618 6.126 8.041 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.014 5.334 6.228 1.00 0.00 H new ATOM 476 N ASN A 35 10.669 5.533 1.551 1.00 0.00 N ATOM 477 CA ASN A 35 11.876 5.368 0.749 1.00 0.00 C ATOM 478 C ASN A 35 12.459 6.723 0.359 1.00 0.00 C ATOM 479 O ASN A 35 13.673 6.870 0.210 1.00 0.00 O ATOM 480 CB ASN A 35 11.571 4.551 -0.507 1.00 0.00 C ATOM 481 CG ASN A 35 10.324 5.035 -1.223 1.00 0.00 C ATOM 482 OD1 ASN A 35 10.406 5.776 -2.202 1.00 0.00 O ATOM 483 ND2 ASN A 35 9.162 4.616 -0.736 1.00 0.00 N ATOM 0 H ASN A 35 9.938 4.849 1.358 1.00 0.00 H new ATOM 0 HA ASN A 35 12.612 4.835 1.351 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.421 4.604 -1.187 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.446 3.503 -0.234 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.289 4.908 -1.176 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.142 4.002 0.078 1.00 0.00 H new ATOM 490 N THR A 36 11.586 7.712 0.194 1.00 0.00 N ATOM 491 CA THR A 36 12.013 9.054 -0.180 1.00 0.00 C ATOM 492 C THR A 36 11.388 10.104 0.733 1.00 0.00 C ATOM 493 O THR A 36 11.695 11.292 0.631 1.00 0.00 O ATOM 494 CB THR A 36 11.644 9.375 -1.640 1.00 0.00 C ATOM 495 OG1 THR A 36 10.232 9.234 -1.831 1.00 0.00 O ATOM 496 CG2 THR A 36 12.385 8.457 -2.600 1.00 0.00 C ATOM 0 H THR A 36 10.578 7.608 0.314 1.00 0.00 H new ATOM 0 HA THR A 36 13.097 9.082 -0.073 1.00 0.00 H new ATOM 0 HB THR A 36 11.937 10.404 -1.848 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.853 8.711 -1.094 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.108 8.703 -3.625 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.460 8.589 -2.473 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.119 7.421 -2.391 1.00 0.00 H new ATOM 504 N LYS A 37 10.510 9.658 1.625 1.00 0.00 N ATOM 505 CA LYS A 37 9.843 10.558 2.557 1.00 0.00 C ATOM 506 C LYS A 37 9.004 11.591 1.811 1.00 0.00 C ATOM 507 O LYS A 37 9.065 12.785 2.105 1.00 0.00 O ATOM 508 CB LYS A 37 10.873 11.265 3.442 1.00 0.00 C ATOM 509 CG LYS A 37 11.492 10.361 4.494 1.00 0.00 C ATOM 510 CD LYS A 37 10.585 10.209 5.703 1.00 0.00 C ATOM 511 CE LYS A 37 10.610 11.451 6.580 1.00 0.00 C ATOM 512 NZ LYS A 37 9.405 11.541 7.450 1.00 0.00 N ATOM 0 H LYS A 37 10.244 8.678 1.722 1.00 0.00 H new ATOM 0 HA LYS A 37 9.180 9.963 3.185 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.665 11.670 2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.395 12.111 3.937 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.690 9.380 4.061 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.452 10.771 4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.565 10.017 5.371 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.898 9.344 6.287 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.506 11.439 7.201 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.670 12.339 5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.460 12.401 8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.551 11.578 6.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.361 10.707 8.069 1.00 0.00 H new ATOM 526 N THR A 38 8.220 11.124 0.845 1.00 0.00 N ATOM 527 CA THR A 38 7.369 12.006 0.058 1.00 0.00 C ATOM 528 C THR A 38 5.914 11.554 0.105 1.00 0.00 C ATOM 529 O THR A 38 5.624 10.380 0.340 1.00 0.00 O ATOM 530 CB THR A 38 7.828 12.066 -1.412 1.00 0.00 C ATOM 531 OG1 THR A 38 9.240 11.843 -1.493 1.00 0.00 O ATOM 532 CG2 THR A 38 7.485 13.412 -2.032 1.00 0.00 C ATOM 0 H THR A 38 8.157 10.139 0.589 1.00 0.00 H new ATOM 0 HA THR A 38 7.452 13.000 0.498 1.00 0.00 H new ATOM 0 HB THR A 38 7.305 11.286 -1.965 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.415 10.884 -1.592 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.819 13.430 -3.069 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.406 13.565 -1.995 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.984 14.206 -1.476 1.00 0.00 H new ATOM 540 N THR A 39 4.999 12.493 -0.119 1.00 0.00 N ATOM 541 CA THR A 39 3.573 12.191 -0.101 1.00 0.00 C ATOM 542 C THR A 39 2.932 12.484 -1.452 1.00 0.00 C ATOM 543 O THR A 39 3.172 13.533 -2.049 1.00 0.00 O ATOM 544 CB THR A 39 2.842 12.998 0.988 1.00 0.00 C ATOM 545 OG1 THR A 39 3.276 14.362 0.961 1.00 0.00 O ATOM 546 CG2 THR A 39 3.099 12.406 2.366 1.00 0.00 C ATOM 0 H THR A 39 5.221 13.469 -0.315 1.00 0.00 H new ATOM 0 HA THR A 39 3.478 11.128 0.120 1.00 0.00 H new ATOM 0 HB THR A 39 1.772 12.953 0.785 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.805 14.869 1.655 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.572 12.993 3.118 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.741 11.377 2.393 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.168 12.423 2.576 1.00 0.00 H new ATOM 554 N SER A 40 2.115 11.551 -1.929 1.00 0.00 N ATOM 555 CA SER A 40 1.441 11.708 -3.213 1.00 0.00 C ATOM 556 C SER A 40 -0.062 11.486 -3.068 1.00 0.00 C ATOM 557 O SER A 40 -0.527 10.949 -2.063 1.00 0.00 O ATOM 558 CB SER A 40 2.016 10.730 -4.239 1.00 0.00 C ATOM 559 OG SER A 40 1.809 11.197 -5.560 1.00 0.00 O ATOM 0 H SER A 40 1.903 10.678 -1.446 1.00 0.00 H new ATOM 0 HA SER A 40 1.609 12.727 -3.561 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.083 10.596 -4.060 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.547 9.753 -4.118 1.00 0.00 H new ATOM 0 HG SER A 40 2.187 10.555 -6.197 1.00 0.00 H new ATOM 565 N TRP A 41 -0.815 11.903 -4.079 1.00 0.00 N ATOM 566 CA TRP A 41 -2.265 11.750 -4.066 1.00 0.00 C ATOM 567 C TRP A 41 -2.683 10.459 -4.761 1.00 0.00 C ATOM 568 O TRP A 41 -3.691 9.848 -4.404 1.00 0.00 O ATOM 569 CB TRP A 41 -2.931 12.948 -4.745 1.00 0.00 C ATOM 570 CG TRP A 41 -3.019 14.157 -3.865 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.554 15.410 -4.145 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.605 14.227 -2.560 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.816 16.255 -3.093 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.461 15.554 -2.109 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.240 13.299 -1.731 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.927 15.972 -0.866 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.702 13.715 -0.496 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.544 15.042 -0.074 1.00 0.00 C ATOM 0 H TRP A 41 -0.446 12.350 -4.918 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.591 11.703 -3.027 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.372 13.203 -5.645 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -3.935 12.665 -5.062 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -2.054 15.695 -5.059 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.570 17.244 -3.052 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.368 12.275 -2.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.806 16.994 -0.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.193 13.006 0.154 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.917 15.337 0.896 1.00 0.00 H new ATOM 589 N LEU A 42 -1.903 10.048 -5.754 1.00 0.00 N ATOM 590 CA LEU A 42 -2.192 8.827 -6.500 1.00 0.00 C ATOM 591 C LEU A 42 -1.456 7.634 -5.898 1.00 0.00 C ATOM 592 O LEU A 42 -0.647 7.789 -4.982 1.00 0.00 O ATOM 593 CB LEU A 42 -1.797 8.997 -7.968 1.00 0.00 C ATOM 594 CG LEU A 42 -2.656 9.960 -8.787 1.00 0.00 C ATOM 595 CD1 LEU A 42 -1.929 10.377 -10.056 1.00 0.00 C ATOM 596 CD2 LEU A 42 -3.997 9.325 -9.122 1.00 0.00 C ATOM 0 H LEU A 42 -1.065 10.542 -6.062 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.264 8.638 -6.438 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.763 9.340 -8.008 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.827 8.018 -8.447 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.839 10.852 -8.188 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.556 11.062 -10.626 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.995 10.873 -9.794 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.715 9.495 -10.659 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.595 10.025 -9.705 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.835 8.416 -9.701 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.523 9.078 -8.200 1.00 0.00 H new ATOM 608 N ASP A 43 -1.740 6.446 -6.419 1.00 0.00 N ATOM 609 CA ASP A 43 -1.103 5.227 -5.936 1.00 0.00 C ATOM 610 C ASP A 43 0.174 4.934 -6.718 1.00 0.00 C ATOM 611 O ASP A 43 0.259 5.164 -7.925 1.00 0.00 O ATOM 612 CB ASP A 43 -2.066 4.044 -6.047 1.00 0.00 C ATOM 613 CG ASP A 43 -1.345 2.730 -6.275 1.00 0.00 C ATOM 614 OD1 ASP A 43 -1.101 2.382 -7.449 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.024 2.050 -5.278 1.00 0.00 O ATOM 0 H ASP A 43 -2.408 6.301 -7.176 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.840 5.375 -4.888 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.660 3.976 -5.135 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.761 4.221 -6.868 1.00 0.00 H new