USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 352 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 26 GLN : amide:sc= -9.41! K(o=-16!,f=-1.5) USER MOD Set 1.2: A 55 GLN : amide:sc= -7.01! K(o=-16!,f=-1.5) USER MOD Set 2.1: A 40 GLN : amide:sc= -0.103 X(o=-0.13,f=-0.37) USER MOD Set 2.2: A 43 ASN : amide:sc= -0.0241 X(o=-0.13,f=-0.077) USER MOD Set 3.1: A 21 ASN : amide:sc= -2.23 K(o=-5.2,f=-2.2) USER MOD Set 3.2: A 52 ASN : amide:sc= -3 K(o=-5.2,f=-11!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.791 USER MOD Single : A 18 ASN : amide:sc= -1.61 K(o=-1.6,f=-0.26) USER MOD Single : A 23 ASN : amide:sc= -2.55 K(o=-2.5,f=-0.23) USER MOD Single : A 28 LYS NZ :NH3+ 153:sc= 1.26 (180deg=0.647) USER MOD Single : A 33 SER OG : rot 170:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0635 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 1.18 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.528 -2.535 2.579 1.00 0.00 N ATOM 165 CA TRP A 11 7.801 -2.139 1.225 1.00 0.00 C ATOM 166 C TRP A 11 6.617 -1.409 0.610 1.00 0.00 C ATOM 167 O TRP A 11 6.757 -0.302 0.096 1.00 0.00 O ATOM 168 CB TRP A 11 8.100 -3.389 0.402 1.00 0.00 C ATOM 169 CG TRP A 11 8.774 -2.974 -0.841 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.014 -2.483 -0.884 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.272 -2.989 -2.200 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.323 -2.176 -2.198 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.279 -2.484 -3.050 1.00 0.00 C ATOM 174 CE3 TRP A 11 7.054 -3.391 -2.769 1.00 0.00 C ATOM 175 CZ2 TRP A 11 9.084 -2.380 -4.426 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.852 -3.290 -4.154 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.867 -2.787 -4.982 1.00 0.00 C ATOM 0 HA TRP A 11 8.654 -1.460 1.226 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.733 -4.073 0.967 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.178 -3.923 0.174 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.668 -2.348 -0.035 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.210 -1.773 -2.500 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.268 -3.780 -2.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.867 -1.988 -5.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.911 -3.601 -4.584 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.709 -2.714 -6.048 1.00 0.00 H new ATOM 188 N ALA A 12 5.450 -2.034 0.672 1.00 0.00 N ATOM 189 CA ALA A 12 4.254 -1.427 0.119 1.00 0.00 C ATOM 190 C ALA A 12 3.813 -0.218 0.930 1.00 0.00 C ATOM 191 O ALA A 12 3.225 0.708 0.393 1.00 0.00 O ATOM 192 CB ALA A 12 3.120 -2.434 0.033 1.00 0.00 C ATOM 0 H ALA A 12 5.309 -2.951 1.095 1.00 0.00 H new ATOM 0 HA ALA A 12 4.503 -1.091 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.236 -1.952 -0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.418 -3.264 -0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.891 -2.810 1.030 1.00 0.00 H new ATOM 198 N THR A 13 4.079 -0.238 2.232 1.00 0.00 N ATOM 199 CA THR A 13 3.657 0.866 3.084 1.00 0.00 C ATOM 200 C THR A 13 4.272 2.151 2.595 1.00 0.00 C ATOM 201 O THR A 13 3.571 3.142 2.427 1.00 0.00 O ATOM 202 CB THR A 13 4.063 0.620 4.550 1.00 0.00 C ATOM 203 OG1 THR A 13 3.388 -0.525 5.048 1.00 0.00 O ATOM 204 CG2 THR A 13 3.706 1.840 5.416 1.00 0.00 C ATOM 0 H THR A 13 4.574 -0.990 2.712 1.00 0.00 H new ATOM 0 HA THR A 13 2.570 0.939 3.037 1.00 0.00 H new ATOM 0 HB THR A 13 5.140 0.458 4.592 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.650 -0.680 5.980 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.999 1.651 6.449 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.234 2.718 5.044 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.631 2.017 5.370 1.00 0.00 H new ATOM 212 N TRP A 14 5.572 2.112 2.343 1.00 0.00 N ATOM 213 CA TRP A 14 6.269 3.281 1.853 1.00 0.00 C ATOM 214 C TRP A 14 5.848 3.588 0.402 1.00 0.00 C ATOM 215 O TRP A 14 5.688 4.753 0.045 1.00 0.00 O ATOM 216 CB TRP A 14 7.787 3.094 2.061 1.00 0.00 C ATOM 217 CG TRP A 14 8.406 2.232 1.014 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.946 1.016 1.244 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.587 2.497 -0.400 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.399 0.497 0.051 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.198 1.371 -0.989 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.262 3.584 -1.225 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.471 1.325 -2.342 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.536 3.539 -2.589 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.135 2.410 -3.143 1.00 0.00 C ATOM 0 H TRP A 14 6.158 1.287 2.470 1.00 0.00 H new ATOM 0 HA TRP A 14 5.991 4.169 2.421 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.273 4.069 2.058 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.964 2.652 3.042 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.012 0.530 2.206 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.830 -0.422 -0.048 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.797 4.461 -0.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.941 0.454 -2.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.284 4.380 -3.218 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.340 2.378 -4.203 1.00 0.00 H new ATOM 236 N GLU A 15 5.629 2.540 -0.420 1.00 0.00 N ATOM 237 CA GLU A 15 5.196 2.720 -1.813 1.00 0.00 C ATOM 238 C GLU A 15 3.879 3.482 -1.883 1.00 0.00 C ATOM 239 O GLU A 15 3.725 4.438 -2.646 1.00 0.00 O ATOM 240 CB GLU A 15 4.927 1.340 -2.410 1.00 0.00 C ATOM 241 CG GLU A 15 6.215 0.581 -2.710 1.00 0.00 C ATOM 242 CD GLU A 15 6.760 0.936 -4.103 1.00 0.00 C ATOM 243 OE1 GLU A 15 6.401 1.979 -4.634 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.544 0.160 -4.615 1.00 0.00 O ATOM 0 H GLU A 15 5.746 1.566 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 15 5.974 3.268 -2.345 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.318 0.759 -1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.350 1.449 -3.328 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.963 0.817 -1.953 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.030 -0.492 -2.652 1.00 0.00 H new ATOM 251 N ILE A 16 2.946 3.028 -1.073 1.00 0.00 N ATOM 252 CA ILE A 16 1.616 3.611 -0.986 1.00 0.00 C ATOM 253 C ILE A 16 1.714 4.984 -0.351 1.00 0.00 C ATOM 254 O ILE A 16 1.100 5.941 -0.808 1.00 0.00 O ATOM 255 CB ILE A 16 0.774 2.626 -0.169 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.778 1.306 -0.950 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.672 3.120 0.030 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.121 0.215 -0.126 1.00 0.00 C ATOM 0 H ILE A 16 3.088 2.235 -0.448 1.00 0.00 H new ATOM 0 HA ILE A 16 1.148 3.761 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 16 1.196 2.513 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.247 1.430 -1.894 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.801 1.022 -1.195 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.229 2.388 0.615 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.661 4.074 0.558 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.150 3.248 -0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.128 -0.719 -0.688 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.670 0.082 0.806 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.908 0.497 0.097 1.00 0.00 H new ATOM 270 N PHE A 17 2.531 5.071 0.682 1.00 0.00 N ATOM 271 CA PHE A 17 2.755 6.345 1.367 1.00 0.00 C ATOM 272 C PHE A 17 3.434 7.363 0.445 1.00 0.00 C ATOM 273 O PHE A 17 3.381 8.567 0.701 1.00 0.00 O ATOM 274 CB PHE A 17 3.649 6.137 2.595 1.00 0.00 C ATOM 275 CG PHE A 17 2.845 6.131 3.882 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.762 7.013 4.071 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.202 5.241 4.902 1.00 0.00 C ATOM 278 CE1 PHE A 17 1.051 6.990 5.276 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.486 5.219 6.100 1.00 0.00 C ATOM 280 CZ PHE A 17 1.410 6.092 6.290 1.00 0.00 C ATOM 0 H PHE A 17 3.051 4.283 1.069 1.00 0.00 H new ATOM 0 HA PHE A 17 1.779 6.727 1.667 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.187 5.194 2.498 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.398 6.928 2.638 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.482 7.704 3.289 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.035 4.568 4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.223 7.667 5.425 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.763 4.527 6.881 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.856 6.074 7.217 1.00 0.00 H new ATOM 290 N ASN A 18 4.075 6.873 -0.619 1.00 0.00 N ATOM 291 CA ASN A 18 4.769 7.749 -1.563 1.00 0.00 C ATOM 292 C ASN A 18 3.790 8.324 -2.581 1.00 0.00 C ATOM 293 O ASN A 18 4.198 8.889 -3.600 1.00 0.00 O ATOM 294 CB ASN A 18 5.894 6.978 -2.276 1.00 0.00 C ATOM 295 CG ASN A 18 7.155 6.938 -1.410 1.00 0.00 C ATOM 296 OD1 ASN A 18 8.258 6.783 -1.931 1.00 0.00 O ATOM 297 ND2 ASN A 18 7.062 7.066 -0.113 1.00 0.00 N ATOM 0 H ASN A 18 4.127 5.880 -0.847 1.00 0.00 H new ATOM 0 HA ASN A 18 5.210 8.576 -1.007 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.564 5.962 -2.494 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.118 7.452 -3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.903 7.037 0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.149 7.195 0.323 1.00 0.00 H new ATOM 304 N LEU A 19 2.497 8.192 -2.288 1.00 0.00 N ATOM 305 CA LEU A 19 1.472 8.711 -3.165 1.00 0.00 C ATOM 306 C LEU A 19 1.188 10.149 -2.802 1.00 0.00 C ATOM 307 O LEU A 19 0.907 10.450 -1.638 1.00 0.00 O ATOM 308 CB LEU A 19 0.200 7.883 -3.047 1.00 0.00 C ATOM 309 CG LEU A 19 0.388 6.524 -3.736 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.962 5.872 -3.977 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.077 6.695 -5.080 1.00 0.00 C ATOM 0 H LEU A 19 2.144 7.730 -1.450 1.00 0.00 H new ATOM 0 HA LEU A 19 1.823 8.656 -4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.051 7.735 -1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.634 8.417 -3.501 1.00 0.00 H new ATOM 0 HG LEU A 19 1.000 5.901 -3.084 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.819 4.909 -4.466 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.469 5.723 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.568 6.516 -4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.201 5.720 -5.552 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.470 7.334 -5.721 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.055 7.153 -4.932 1.00 0.00 H new ATOM 323 N PRO A 20 1.298 11.052 -3.744 1.00 0.00 N ATOM 324 CA PRO A 20 1.094 12.480 -3.462 1.00 0.00 C ATOM 325 C PRO A 20 -0.362 12.910 -3.241 1.00 0.00 C ATOM 326 O PRO A 20 -0.605 14.111 -3.089 1.00 0.00 O ATOM 327 CB PRO A 20 1.691 13.215 -4.677 1.00 0.00 C ATOM 328 CG PRO A 20 2.208 12.168 -5.611 1.00 0.00 C ATOM 329 CD PRO A 20 1.630 10.832 -5.161 1.00 0.00 C ATOM 0 HA PRO A 20 1.573 12.723 -2.514 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.935 13.829 -5.166 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.493 13.885 -4.367 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.912 12.388 -6.637 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.298 12.141 -5.592 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.748 10.562 -5.741 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.351 10.023 -5.282 1.00 0.00 H new ATOM 337 N ASN A 21 -1.339 11.981 -3.243 1.00 0.00 N ATOM 338 CA ASN A 21 -2.726 12.397 -3.064 1.00 0.00 C ATOM 339 C ASN A 21 -3.430 11.596 -1.967 1.00 0.00 C ATOM 340 O ASN A 21 -4.596 11.857 -1.668 1.00 0.00 O ATOM 341 CB ASN A 21 -3.472 12.257 -4.394 1.00 0.00 C ATOM 342 CG ASN A 21 -2.718 12.968 -5.519 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.288 14.110 -5.359 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.537 12.358 -6.655 1.00 0.00 N ATOM 0 H ASN A 21 -1.194 10.978 -3.362 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.730 13.440 -2.746 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.590 11.202 -4.640 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.474 12.677 -4.300 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.039 12.827 -7.412 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.893 11.412 -6.788 1.00 0.00 H new ATOM 351 N LEU A 22 -2.729 10.633 -1.356 1.00 0.00 N ATOM 352 CA LEU A 22 -3.327 9.832 -0.291 1.00 0.00 C ATOM 353 C LEU A 22 -3.480 10.602 1.010 1.00 0.00 C ATOM 354 O LEU A 22 -2.892 11.666 1.215 1.00 0.00 O ATOM 355 CB LEU A 22 -2.463 8.620 0.037 1.00 0.00 C ATOM 356 CG LEU A 22 -2.489 7.579 -1.078 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.719 6.331 -0.617 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.930 7.183 -1.386 1.00 0.00 C ATOM 0 H LEU A 22 -1.763 10.395 -1.579 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.305 9.542 -0.673 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.436 8.943 0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.813 8.166 0.964 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.029 7.999 -1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.733 5.582 -1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.688 6.602 -0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.190 5.923 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.941 6.440 -2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.391 6.763 -0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.489 8.063 -1.703 1.00 0.00 H new ATOM 370 N ASN A 23 -4.245 9.979 1.897 1.00 0.00 N ATOM 371 CA ASN A 23 -4.493 10.473 3.232 1.00 0.00 C ATOM 372 C ASN A 23 -4.141 9.346 4.198 1.00 0.00 C ATOM 373 O ASN A 23 -4.232 8.170 3.830 1.00 0.00 O ATOM 374 CB ASN A 23 -5.966 10.866 3.376 1.00 0.00 C ATOM 375 CG ASN A 23 -6.248 11.378 4.782 1.00 0.00 C ATOM 376 OD1 ASN A 23 -5.654 12.360 5.225 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.128 10.758 5.513 1.00 0.00 N ATOM 0 H ASN A 23 -4.718 9.097 1.697 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.892 11.358 3.443 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.216 11.636 2.646 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.600 10.006 3.162 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.328 11.086 6.458 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.618 9.944 5.141 1.00 0.00 H new ATOM 384 N GLY A 24 -3.728 9.697 5.411 1.00 0.00 N ATOM 385 CA GLY A 24 -3.352 8.698 6.413 1.00 0.00 C ATOM 386 C GLY A 24 -4.392 7.581 6.519 1.00 0.00 C ATOM 387 O GLY A 24 -4.061 6.461 6.899 1.00 0.00 O ATOM 0 H GLY A 24 -3.644 10.663 5.727 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.384 8.270 6.154 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.237 9.181 7.383 1.00 0.00 H new ATOM 391 N VAL A 25 -5.644 7.892 6.171 1.00 0.00 N ATOM 392 CA VAL A 25 -6.720 6.909 6.225 1.00 0.00 C ATOM 393 C VAL A 25 -6.596 5.899 5.086 1.00 0.00 C ATOM 394 O VAL A 25 -6.676 4.690 5.311 1.00 0.00 O ATOM 395 CB VAL A 25 -8.073 7.622 6.136 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.202 6.584 6.103 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.249 8.520 7.367 1.00 0.00 C ATOM 0 H VAL A 25 -5.933 8.816 5.850 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.648 6.371 7.170 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.108 8.224 5.228 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.163 7.094 6.040 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.076 5.937 5.235 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.170 5.982 7.011 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.210 9.031 7.310 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.215 7.910 8.270 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.447 9.258 7.397 1.00 0.00 H new ATOM 407 N GLN A 26 -6.416 6.407 3.864 1.00 0.00 N ATOM 408 CA GLN A 26 -6.302 5.560 2.688 1.00 0.00 C ATOM 409 C GLN A 26 -5.033 4.744 2.720 1.00 0.00 C ATOM 410 O GLN A 26 -5.057 3.541 2.463 1.00 0.00 O ATOM 411 CB GLN A 26 -6.324 6.453 1.457 1.00 0.00 C ATOM 412 CG GLN A 26 -7.689 7.152 1.387 1.00 0.00 C ATOM 413 CD GLN A 26 -7.540 8.663 1.234 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.446 9.412 1.596 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.457 9.161 0.720 1.00 0.00 N ATOM 0 H GLN A 26 -6.347 7.406 3.669 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.136 4.859 2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.523 7.190 1.510 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.154 5.862 0.557 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.259 6.755 0.547 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.258 6.932 2.290 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.704 8.542 0.419 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.359 10.171 0.617 1.00 0.00 H new ATOM 424 N VAL A 27 -3.927 5.399 3.052 1.00 0.00 N ATOM 425 CA VAL A 27 -2.653 4.707 3.121 1.00 0.00 C ATOM 426 C VAL A 27 -2.742 3.586 4.140 1.00 0.00 C ATOM 427 O VAL A 27 -2.418 2.436 3.844 1.00 0.00 O ATOM 428 CB VAL A 27 -1.538 5.679 3.519 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.199 4.941 3.446 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.524 6.876 2.562 1.00 0.00 C ATOM 0 H VAL A 27 -3.889 6.394 3.274 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.421 4.293 2.140 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.708 6.044 4.532 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.606 5.620 3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.213 4.093 4.130 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.035 4.584 2.429 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.729 7.563 2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.350 6.526 1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.484 7.391 2.609 1.00 0.00 H new ATOM 440 N LYS A 28 -3.226 3.939 5.329 1.00 0.00 N ATOM 441 CA LYS A 28 -3.402 2.973 6.404 1.00 0.00 C ATOM 442 C LYS A 28 -4.294 1.837 5.928 1.00 0.00 C ATOM 443 O LYS A 28 -4.083 0.692 6.293 1.00 0.00 O ATOM 444 CB LYS A 28 -4.020 3.669 7.630 1.00 0.00 C ATOM 445 CG LYS A 28 -4.195 2.685 8.798 1.00 0.00 C ATOM 446 CD LYS A 28 -2.823 2.262 9.351 1.00 0.00 C ATOM 447 CE LYS A 28 -2.970 1.729 10.784 1.00 0.00 C ATOM 448 NZ LYS A 28 -4.173 0.853 10.885 1.00 0.00 N ATOM 0 H LYS A 28 -3.503 4.891 5.570 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.434 2.561 6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.383 4.497 7.941 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.987 4.094 7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.786 3.149 9.588 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.746 1.806 8.463 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.387 1.494 8.713 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.140 3.112 9.340 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.078 1.169 11.065 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.057 2.561 11.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.035 0.161 11.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.010 1.435 11.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.314 0.352 9.985 1.00 0.00 H new ATOM 462 N ALA A 29 -5.279 2.175 5.100 1.00 0.00 N ATOM 463 CA ALA A 29 -6.207 1.192 4.560 1.00 0.00 C ATOM 464 C ALA A 29 -5.494 0.209 3.647 1.00 0.00 C ATOM 465 O ALA A 29 -5.789 -0.989 3.663 1.00 0.00 O ATOM 466 CB ALA A 29 -7.304 1.901 3.765 1.00 0.00 C ATOM 0 H ALA A 29 -5.454 3.130 4.788 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.641 0.644 5.396 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.997 1.162 3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.844 2.585 4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.855 2.462 2.945 1.00 0.00 H new ATOM 472 N PHE A 30 -4.557 0.718 2.845 1.00 0.00 N ATOM 473 CA PHE A 30 -3.828 -0.120 1.937 1.00 0.00 C ATOM 474 C PHE A 30 -2.852 -0.968 2.720 1.00 0.00 C ATOM 475 O PHE A 30 -2.730 -2.170 2.491 1.00 0.00 O ATOM 476 CB PHE A 30 -3.163 0.758 0.883 1.00 0.00 C ATOM 477 CG PHE A 30 -4.263 1.476 0.116 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.356 0.745 -0.378 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.224 2.865 -0.067 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.388 1.394 -1.041 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.260 3.508 -0.738 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.341 2.770 -1.223 1.00 0.00 C ATOM 0 H PHE A 30 -4.298 1.704 2.818 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.488 -0.809 1.409 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.492 1.478 1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.558 0.153 0.207 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.393 -0.326 -0.241 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.390 3.436 0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.228 0.829 -1.416 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.228 4.578 -0.883 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.144 3.271 -1.742 1.00 0.00 H new ATOM 492 N ILE A 31 -2.216 -0.336 3.690 1.00 0.00 N ATOM 493 CA ILE A 31 -1.298 -1.021 4.578 1.00 0.00 C ATOM 494 C ILE A 31 -2.073 -2.001 5.456 1.00 0.00 C ATOM 495 O ILE A 31 -1.577 -3.077 5.791 1.00 0.00 O ATOM 496 CB ILE A 31 -0.519 0.011 5.387 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.394 0.756 4.410 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.334 -0.665 6.469 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.512 2.210 4.813 1.00 0.00 C ATOM 0 H ILE A 31 -2.321 0.660 3.883 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.573 -1.605 4.011 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.210 0.690 5.886 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.381 0.293 4.397 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.006 0.682 3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.878 0.094 7.030 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.313 -1.223 7.146 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.043 -1.347 6.000 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.164 2.730 4.111 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.475 2.672 4.802 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.933 2.276 5.816 1.00 0.00 H new ATOM 511 N ASP A 32 -3.309 -1.639 5.805 1.00 0.00 N ATOM 512 CA ASP A 32 -4.137 -2.543 6.607 1.00 0.00 C ATOM 513 C ASP A 32 -4.341 -3.839 5.827 1.00 0.00 C ATOM 514 O ASP A 32 -4.280 -4.935 6.388 1.00 0.00 O ATOM 515 CB ASP A 32 -5.501 -1.909 6.943 1.00 0.00 C ATOM 516 CG ASP A 32 -5.379 -0.868 8.067 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.350 -0.824 8.725 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.327 -0.124 8.251 1.00 0.00 O ATOM 0 H ASP A 32 -3.749 -0.754 5.554 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.628 -2.744 7.550 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.913 -1.436 6.051 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.201 -2.689 7.243 1.00 0.00 H new ATOM 523 N SER A 33 -4.552 -3.689 4.518 1.00 0.00 N ATOM 524 CA SER A 33 -4.734 -4.831 3.629 1.00 0.00 C ATOM 525 C SER A 33 -3.429 -5.621 3.491 1.00 0.00 C ATOM 526 O SER A 33 -3.453 -6.825 3.240 1.00 0.00 O ATOM 527 CB SER A 33 -5.210 -4.354 2.258 1.00 0.00 C ATOM 528 OG SER A 33 -5.661 -5.473 1.506 1.00 0.00 O ATOM 0 H SER A 33 -4.601 -2.783 4.052 1.00 0.00 H new ATOM 0 HA SER A 33 -5.489 -5.489 4.058 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.015 -3.628 2.371 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.399 -3.850 1.733 1.00 0.00 H new ATOM 0 HG SER A 33 -6.114 -5.161 0.695 1.00 0.00 H new ATOM 534 N LEU A 34 -2.291 -4.929 3.653 1.00 0.00 N ATOM 535 CA LEU A 34 -0.976 -5.575 3.546 1.00 0.00 C ATOM 536 C LEU A 34 -0.877 -6.721 4.551 1.00 0.00 C ATOM 537 O LEU A 34 -0.411 -7.814 4.233 1.00 0.00 O ATOM 538 CB LEU A 34 0.142 -4.557 3.883 1.00 0.00 C ATOM 539 CG LEU A 34 1.082 -4.299 2.708 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.427 -5.609 1.980 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.401 -3.294 1.777 1.00 0.00 C ATOM 0 H LEU A 34 -2.255 -3.930 3.857 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.859 -5.947 2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.312 -3.616 4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.720 -4.926 4.730 1.00 0.00 H new ATOM 0 HG LEU A 34 2.028 -3.888 3.061 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.098 -5.397 1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.915 -6.293 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.513 -6.067 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.050 -3.089 0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.543 -3.708 1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.210 -2.368 2.319 1.00 0.00 H new ATOM 553 N ARG A 35 -1.332 -6.435 5.766 1.00 0.00 N ATOM 554 CA ARG A 35 -1.324 -7.411 6.854 1.00 0.00 C ATOM 555 C ARG A 35 -2.253 -8.570 6.519 1.00 0.00 C ATOM 556 O ARG A 35 -1.967 -9.730 6.820 1.00 0.00 O ATOM 557 CB ARG A 35 -1.807 -6.738 8.143 1.00 0.00 C ATOM 558 CG ARG A 35 -0.822 -5.635 8.572 1.00 0.00 C ATOM 559 CD ARG A 35 -1.591 -4.400 9.067 1.00 0.00 C ATOM 560 NE ARG A 35 -2.766 -4.795 9.844 1.00 0.00 N ATOM 561 CZ ARG A 35 -3.877 -4.066 9.834 1.00 0.00 C ATOM 562 NH1 ARG A 35 -3.965 -3.004 10.583 1.00 0.00 N ATOM 563 NH2 ARG A 35 -4.876 -4.411 9.074 1.00 0.00 N ATOM 0 H ARG A 35 -1.715 -5.526 6.025 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.310 -7.788 6.988 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.798 -6.310 7.989 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.900 -7.480 8.936 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.170 -6.007 9.362 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.182 -5.362 7.733 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.936 -3.780 9.680 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.900 -3.793 8.216 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.732 -5.647 10.404 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.181 -2.732 11.177 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.818 -2.444 10.576 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.806 -5.241 8.486 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.728 -3.851 9.067 1.00 0.00 H new ATOM 577 N ASP A 36 -3.368 -8.219 5.890 1.00 0.00 N ATOM 578 CA ASP A 36 -4.380 -9.184 5.490 1.00 0.00 C ATOM 579 C ASP A 36 -3.882 -10.039 4.331 1.00 0.00 C ATOM 580 O ASP A 36 -4.345 -11.164 4.128 1.00 0.00 O ATOM 581 CB ASP A 36 -5.654 -8.431 5.085 1.00 0.00 C ATOM 582 CG ASP A 36 -6.174 -7.570 6.247 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.026 -7.976 7.392 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.711 -6.509 5.974 1.00 0.00 O ATOM 0 H ASP A 36 -3.595 -7.256 5.643 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.595 -9.847 6.328 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.448 -7.798 4.222 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.422 -9.143 4.783 1.00 0.00 H new ATOM 589 N ASP A 37 -2.931 -9.490 3.580 1.00 0.00 N ATOM 590 CA ASP A 37 -2.352 -10.181 2.439 1.00 0.00 C ATOM 591 C ASP A 37 -1.076 -9.478 1.987 1.00 0.00 C ATOM 592 O ASP A 37 -1.126 -8.377 1.430 1.00 0.00 O ATOM 593 CB ASP A 37 -3.349 -10.246 1.276 1.00 0.00 C ATOM 594 CG ASP A 37 -2.938 -11.346 0.291 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.789 -11.350 -0.128 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.778 -12.166 -0.035 1.00 0.00 O ATOM 0 H ASP A 37 -2.545 -8.561 3.746 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.111 -11.198 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.351 -10.444 1.656 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.386 -9.284 0.764 1.00 0.00 H new ATOM 601 N PRO A 38 0.059 -10.093 2.212 1.00 0.00 N ATOM 602 CA PRO A 38 1.376 -9.525 1.821 1.00 0.00 C ATOM 603 C PRO A 38 1.635 -9.607 0.318 1.00 0.00 C ATOM 604 O PRO A 38 2.377 -8.793 -0.232 1.00 0.00 O ATOM 605 CB PRO A 38 2.391 -10.353 2.619 1.00 0.00 C ATOM 606 CG PRO A 38 1.611 -11.313 3.458 1.00 0.00 C ATOM 607 CD PRO A 38 0.225 -11.400 2.861 1.00 0.00 C ATOM 0 HA PRO A 38 1.436 -8.459 2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.065 -10.886 1.949 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.008 -9.708 3.244 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.089 -12.293 3.467 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.564 -10.971 4.492 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.145 -12.218 2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.533 -11.570 3.625 1.00 0.00 H new ATOM 615 N SER A 39 1.010 -10.582 -0.339 1.00 0.00 N ATOM 616 CA SER A 39 1.167 -10.750 -1.785 1.00 0.00 C ATOM 617 C SER A 39 0.458 -9.619 -2.521 1.00 0.00 C ATOM 618 O SER A 39 0.833 -9.251 -3.635 1.00 0.00 O ATOM 619 CB SER A 39 0.585 -12.097 -2.225 1.00 0.00 C ATOM 620 OG SER A 39 1.066 -13.123 -1.366 1.00 0.00 O ATOM 0 H SER A 39 0.394 -11.265 0.102 1.00 0.00 H new ATOM 0 HA SER A 39 2.229 -10.725 -2.028 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.504 -12.063 -2.194 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.868 -12.308 -3.256 1.00 0.00 H new ATOM 0 HG SER A 39 0.693 -13.985 -1.645 1.00 0.00 H new ATOM 626 N GLN A 40 -0.582 -9.091 -1.880 1.00 0.00 N ATOM 627 CA GLN A 40 -1.383 -8.014 -2.450 1.00 0.00 C ATOM 628 C GLN A 40 -0.685 -6.677 -2.425 1.00 0.00 C ATOM 629 O GLN A 40 -1.178 -5.752 -3.037 1.00 0.00 O ATOM 630 CB GLN A 40 -2.704 -7.873 -1.682 1.00 0.00 C ATOM 631 CG GLN A 40 -3.608 -9.079 -1.940 1.00 0.00 C ATOM 632 CD GLN A 40 -4.131 -9.059 -3.375 1.00 0.00 C ATOM 633 OE1 GLN A 40 -4.825 -8.124 -3.772 1.00 0.00 O ATOM 634 NE2 GLN A 40 -3.833 -10.039 -4.181 1.00 0.00 N ATOM 0 H GLN A 40 -0.891 -9.396 -0.957 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.556 -8.289 -3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.503 -7.784 -0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.213 -6.959 -1.987 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.054 -10.001 -1.761 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.445 -9.070 -1.242 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.258 -10.814 -3.851 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.175 -10.031 -5.142 1.00 0.00 H new ATOM 643 N SER A 41 0.430 -6.558 -1.714 1.00 0.00 N ATOM 644 CA SER A 41 1.113 -5.275 -1.585 1.00 0.00 C ATOM 645 C SER A 41 1.100 -4.474 -2.886 1.00 0.00 C ATOM 646 O SER A 41 0.826 -3.281 -2.857 1.00 0.00 O ATOM 647 CB SER A 41 2.561 -5.524 -1.117 1.00 0.00 C ATOM 648 OG SER A 41 3.491 -5.167 -2.138 1.00 0.00 O ATOM 0 H SER A 41 0.879 -7.329 -1.220 1.00 0.00 H new ATOM 0 HA SER A 41 0.577 -4.677 -0.848 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.762 -4.944 -0.216 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.688 -6.574 -0.854 1.00 0.00 H new ATOM 0 HG SER A 41 4.404 -5.331 -1.821 1.00 0.00 H new ATOM 654 N ALA A 42 1.336 -5.131 -4.010 1.00 0.00 N ATOM 655 CA ALA A 42 1.314 -4.456 -5.298 1.00 0.00 C ATOM 656 C ALA A 42 -0.103 -4.004 -5.657 1.00 0.00 C ATOM 657 O ALA A 42 -0.302 -2.951 -6.260 1.00 0.00 O ATOM 658 CB ALA A 42 1.827 -5.407 -6.366 1.00 0.00 C ATOM 0 H ALA A 42 1.545 -6.128 -4.057 1.00 0.00 H new ATOM 0 HA ALA A 42 1.951 -3.573 -5.240 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.813 -4.908 -7.335 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.847 -5.707 -6.127 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.189 -6.290 -6.404 1.00 0.00 H new ATOM 664 N ASN A 43 -1.077 -4.816 -5.264 1.00 0.00 N ATOM 665 CA ASN A 43 -2.477 -4.527 -5.499 1.00 0.00 C ATOM 666 C ASN A 43 -2.925 -3.384 -4.602 1.00 0.00 C ATOM 667 O ASN A 43 -3.668 -2.512 -5.008 1.00 0.00 O ATOM 668 CB ASN A 43 -3.316 -5.769 -5.223 1.00 0.00 C ATOM 669 CG ASN A 43 -4.759 -5.538 -5.649 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.044 -5.358 -6.833 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.690 -5.527 -4.740 1.00 0.00 N ATOM 0 H ASN A 43 -0.912 -5.694 -4.772 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.612 -4.234 -6.540 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.903 -6.622 -5.761 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.278 -6.013 -4.161 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.662 -5.369 -5.007 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.448 -5.677 -3.760 1.00 0.00 H new ATOM 678 N LEU A 44 -2.429 -3.415 -3.376 1.00 0.00 N ATOM 679 CA LEU A 44 -2.714 -2.401 -2.378 1.00 0.00 C ATOM 680 C LEU A 44 -2.137 -1.121 -2.895 1.00 0.00 C ATOM 681 O LEU A 44 -2.742 -0.060 -2.803 1.00 0.00 O ATOM 682 CB LEU A 44 -2.105 -2.855 -1.043 1.00 0.00 C ATOM 683 CG LEU A 44 -2.576 -4.297 -0.807 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.139 -4.852 0.524 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.079 -4.365 -0.918 1.00 0.00 C ATOM 0 H LEU A 44 -1.810 -4.154 -3.043 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.779 -2.250 -2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.017 -2.805 -1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.428 -2.205 -0.230 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.108 -4.913 -1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.504 -5.874 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.050 -4.847 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.546 -4.237 1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.410 -5.390 -0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.529 -3.711 -0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.385 -4.043 -1.913 1.00 0.00 H new ATOM 697 N LEU A 45 -0.992 -1.286 -3.536 1.00 0.00 N ATOM 698 CA LEU A 45 -0.320 -0.204 -4.206 1.00 0.00 C ATOM 699 C LEU A 45 -1.223 0.297 -5.314 1.00 0.00 C ATOM 700 O LEU A 45 -1.388 1.488 -5.527 1.00 0.00 O ATOM 701 CB LEU A 45 0.935 -0.741 -4.895 1.00 0.00 C ATOM 702 CG LEU A 45 2.211 -0.212 -4.299 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.128 1.309 -4.089 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.403 -1.001 -3.016 1.00 0.00 C ATOM 0 H LEU A 45 -0.507 -2.181 -3.602 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.076 0.575 -3.483 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.937 -1.829 -4.835 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.900 -0.481 -5.953 1.00 0.00 H new ATOM 0 HG LEU A 45 3.075 -0.343 -4.951 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.062 1.668 -3.657 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.959 1.800 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.304 1.539 -3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.316 -0.673 -2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.552 -0.835 -2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.479 -2.063 -3.250 1.00 0.00 H new ATOM 716 N ALA A 46 -1.779 -0.685 -6.024 1.00 0.00 N ATOM 717 CA ALA A 46 -2.658 -0.444 -7.157 1.00 0.00 C ATOM 718 C ALA A 46 -3.879 0.312 -6.705 1.00 0.00 C ATOM 719 O ALA A 46 -4.280 1.312 -7.299 1.00 0.00 O ATOM 720 CB ALA A 46 -3.103 -1.785 -7.740 1.00 0.00 C ATOM 0 H ALA A 46 -1.628 -1.674 -5.824 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.123 0.138 -7.908 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.763 -1.611 -8.590 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.229 -2.347 -8.068 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.636 -2.354 -6.978 1.00 0.00 H new ATOM 726 N GLU A 47 -4.430 -0.177 -5.614 1.00 0.00 N ATOM 727 CA GLU A 47 -5.572 0.412 -4.997 1.00 0.00 C ATOM 728 C GLU A 47 -5.201 1.784 -4.487 1.00 0.00 C ATOM 729 O GLU A 47 -6.009 2.713 -4.481 1.00 0.00 O ATOM 730 CB GLU A 47 -5.973 -0.477 -3.844 1.00 0.00 C ATOM 731 CG GLU A 47 -6.629 -1.784 -4.340 1.00 0.00 C ATOM 732 CD GLU A 47 -7.745 -1.497 -5.350 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.646 -0.743 -5.022 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.678 -2.041 -6.440 1.00 0.00 O ATOM 0 H GLU A 47 -4.083 -1.007 -5.134 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.397 0.510 -5.703 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.095 -0.714 -3.243 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.668 0.057 -3.196 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.874 -2.421 -4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.036 -2.334 -3.492 1.00 0.00 H new ATOM 741 N ALA A 48 -3.948 1.888 -4.076 1.00 0.00 N ATOM 742 CA ALA A 48 -3.414 3.131 -3.577 1.00 0.00 C ATOM 743 C ALA A 48 -3.295 4.119 -4.708 1.00 0.00 C ATOM 744 O ALA A 48 -3.711 5.269 -4.580 1.00 0.00 O ATOM 745 CB ALA A 48 -2.036 2.900 -2.976 1.00 0.00 C ATOM 0 H ALA A 48 -3.282 1.116 -4.081 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.085 3.522 -2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.640 3.844 -2.601 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.112 2.187 -2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.368 2.504 -3.740 1.00 0.00 H new ATOM 751 N LYS A 49 -2.759 3.648 -5.838 1.00 0.00 N ATOM 752 CA LYS A 49 -2.635 4.501 -7.008 1.00 0.00 C ATOM 753 C LYS A 49 -4.019 4.918 -7.424 1.00 0.00 C ATOM 754 O LYS A 49 -4.243 6.045 -7.823 1.00 0.00 O ATOM 755 CB LYS A 49 -1.975 3.745 -8.148 1.00 0.00 C ATOM 756 CG LYS A 49 -0.465 3.665 -7.897 1.00 0.00 C ATOM 757 CD LYS A 49 0.004 2.222 -8.061 1.00 0.00 C ATOM 758 CE LYS A 49 1.382 2.054 -7.415 1.00 0.00 C ATOM 759 NZ LYS A 49 2.416 2.703 -8.271 1.00 0.00 N ATOM 0 H LYS A 49 -2.412 2.697 -5.960 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.021 5.369 -6.769 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.396 2.742 -8.226 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.172 4.248 -9.095 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.065 4.312 -8.596 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.233 4.022 -6.893 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.711 1.542 -7.599 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.053 1.963 -9.119 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.386 2.500 -6.421 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.610 0.995 -7.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.352 2.589 -7.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.418 2.258 -9.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.201 3.716 -8.368 1.00 0.00 H new ATOM 773 N LYS A 50 -4.947 3.980 -7.284 1.00 0.00 N ATOM 774 CA LYS A 50 -6.338 4.234 -7.617 1.00 0.00 C ATOM 775 C LYS A 50 -6.906 5.308 -6.705 1.00 0.00 C ATOM 776 O LYS A 50 -7.634 6.194 -7.158 1.00 0.00 O ATOM 777 CB LYS A 50 -7.153 2.940 -7.512 1.00 0.00 C ATOM 778 CG LYS A 50 -6.938 2.086 -8.767 1.00 0.00 C ATOM 779 CD LYS A 50 -7.391 0.650 -8.486 1.00 0.00 C ATOM 780 CE LYS A 50 -8.888 0.630 -8.157 1.00 0.00 C ATOM 781 NZ LYS A 50 -9.397 -0.768 -8.243 1.00 0.00 N ATOM 0 H LYS A 50 -4.759 3.038 -6.942 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.397 4.591 -8.645 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.853 2.382 -6.625 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.211 3.174 -7.398 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.501 2.500 -9.603 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.886 2.098 -9.053 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.192 0.020 -9.353 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.821 0.236 -7.654 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.057 1.029 -7.157 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.432 1.270 -8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.416 -0.780 -8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.234 -1.139 -9.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.897 -1.363 -7.552 1.00 0.00 H new ATOM 795 N LEU A 51 -6.535 5.248 -5.428 1.00 0.00 N ATOM 796 CA LEU A 51 -6.989 6.257 -4.472 1.00 0.00 C ATOM 797 C LEU A 51 -6.302 7.577 -4.780 1.00 0.00 C ATOM 798 O LEU A 51 -6.938 8.628 -4.822 1.00 0.00 O ATOM 799 CB LEU A 51 -6.695 5.825 -3.018 1.00 0.00 C ATOM 800 CG LEU A 51 -8.014 5.521 -2.277 1.00 0.00 C ATOM 801 CD1 LEU A 51 -8.862 6.796 -2.152 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.801 4.442 -3.039 1.00 0.00 C ATOM 0 H LEU A 51 -5.932 4.525 -5.035 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.069 6.371 -4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.056 4.942 -3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.151 6.614 -2.499 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.780 5.157 -1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.789 6.566 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.306 7.549 -1.594 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.093 7.178 -3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.732 4.230 -2.512 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.026 4.798 -4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.204 3.532 -3.101 1.00 0.00 H new ATOM 814 N ASN A 52 -4.997 7.495 -5.012 1.00 0.00 N ATOM 815 CA ASN A 52 -4.194 8.666 -5.340 1.00 0.00 C ATOM 816 C ASN A 52 -4.659 9.300 -6.644 1.00 0.00 C ATOM 817 O ASN A 52 -4.804 10.512 -6.735 1.00 0.00 O ATOM 818 CB ASN A 52 -2.746 8.231 -5.491 1.00 0.00 C ATOM 819 CG ASN A 52 -1.858 9.408 -5.871 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.385 10.128 -5.002 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.607 9.645 -7.128 1.00 0.00 N ATOM 0 H ASN A 52 -4.470 6.623 -4.978 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.299 9.401 -4.542 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.395 7.793 -4.557 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.673 7.455 -6.253 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.014 10.433 -7.390 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.003 9.043 -7.850 1.00 0.00 H new ATOM 828 N ASP A 53 -4.883 8.449 -7.642 1.00 0.00 N ATOM 829 CA ASP A 53 -5.332 8.885 -8.957 1.00 0.00 C ATOM 830 C ASP A 53 -6.665 9.593 -8.834 1.00 0.00 C ATOM 831 O ASP A 53 -6.893 10.643 -9.438 1.00 0.00 O ATOM 832 CB ASP A 53 -5.454 7.665 -9.887 1.00 0.00 C ATOM 833 CG ASP A 53 -4.072 7.117 -10.289 1.00 0.00 C ATOM 834 OD1 ASP A 53 -3.074 7.787 -10.049 1.00 0.00 O ATOM 835 OD2 ASP A 53 -4.034 6.023 -10.825 1.00 0.00 O ATOM 0 H ASP A 53 -4.758 7.440 -7.560 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.607 9.580 -9.380 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.025 6.882 -9.388 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.010 7.944 -10.782 1.00 0.00 H new ATOM 840 N ALA A 54 -7.519 9.014 -8.009 1.00 0.00 N ATOM 841 CA ALA A 54 -8.827 9.573 -7.738 1.00 0.00 C ATOM 842 C ALA A 54 -8.669 10.881 -6.971 1.00 0.00 C ATOM 843 O ALA A 54 -9.477 11.801 -7.110 1.00 0.00 O ATOM 844 CB ALA A 54 -9.643 8.583 -6.909 1.00 0.00 C ATOM 0 H ALA A 54 -7.324 8.146 -7.510 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.344 9.766 -8.678 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.628 9.004 -6.705 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.755 7.650 -7.462 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.130 8.387 -5.967 1.00 0.00 H new ATOM 850 N GLN A 55 -7.608 10.942 -6.163 1.00 0.00 N ATOM 851 CA GLN A 55 -7.309 12.124 -5.360 1.00 0.00 C ATOM 852 C GLN A 55 -6.377 13.077 -6.112 1.00 0.00 C ATOM 853 O GLN A 55 -6.000 14.130 -5.591 1.00 0.00 O ATOM 854 CB GLN A 55 -6.672 11.670 -4.047 1.00 0.00 C ATOM 855 CG GLN A 55 -7.759 11.100 -3.135 1.00 0.00 C ATOM 856 CD GLN A 55 -7.120 10.497 -1.903 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.212 11.062 -0.815 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.456 9.382 -2.019 1.00 0.00 N ATOM 0 H GLN A 55 -6.939 10.180 -6.049 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.231 12.668 -5.155 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -5.909 10.916 -4.240 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.175 12.509 -3.560 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.457 11.887 -2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.334 10.342 -3.667 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.386 8.922 -2.927 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.006 8.969 -1.202 1.00 0.00 H new ATOM 867 N ALA A 56 -6.010 12.694 -7.335 1.00 0.00 N ATOM 868 CA ALA A 56 -5.119 13.508 -8.157 1.00 0.00 C ATOM 869 C ALA A 56 -5.878 14.642 -8.832 1.00 0.00 C ATOM 870 O ALA A 56 -7.110 14.632 -8.889 1.00 0.00 O ATOM 871 CB ALA A 56 -4.433 12.637 -9.215 1.00 0.00 C ATOM 0 H ALA A 56 -6.316 11.827 -7.776 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.363 13.944 -7.504 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.771 13.255 -9.822 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.851 11.857 -8.723 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.188 12.178 -9.854 1.00 0.00 H new