USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 11 GLN : amide:sc= -0.343 K(o=-0.34,f=-1.5!) USER MOD Single : A 13 GLN : amide:sc= -0.129 K(o=-0.13,f=-3.5!) USER MOD Single : A 17 ASN : amide:sc= -0.248 K(o=-0.25,f=-6.3!) USER MOD Single : A 18 HIS : no HD1:sc= -0.0098 X(o=-0.0098,f=-0.0098) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.181 F(o=-1.8!,f=-0.18) USER MOD Single : A 22 TYR OH : rot 64:sc= 1.25 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0531 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -1.6! C(o=-1.6!,f=-6.7!) USER MOD Single : A 40 LYS NZ :NH3+ -166:sc= -0.0665 (180deg=-0.325) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 120:sc= -2.49 USER MOD Single : A 50 TYR OH : rot 180:sc= -0.833 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -1.634 -2.314 -3.416 1.00 0.00 N ATOM 161 CA GLN A 11 -0.763 -1.291 -2.839 1.00 0.00 C ATOM 162 C GLN A 11 -1.590 -0.207 -2.160 1.00 0.00 C ATOM 163 O GLN A 11 -2.633 0.227 -2.668 1.00 0.00 O ATOM 164 CB GLN A 11 0.150 -0.661 -3.902 1.00 0.00 C ATOM 165 CG GLN A 11 1.202 -1.611 -4.487 1.00 0.00 C ATOM 166 CD GLN A 11 0.624 -2.568 -5.506 1.00 0.00 C ATOM 167 OE1 GLN A 11 -0.330 -2.234 -6.203 1.00 0.00 O ATOM 168 NE2 GLN A 11 1.199 -3.770 -5.597 1.00 0.00 N ATOM 0 HA GLN A 11 -0.132 -1.780 -2.097 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.469 -0.282 -4.715 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.659 0.197 -3.462 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.995 -1.026 -4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.660 -2.181 -3.679 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.990 -4.004 -4.997 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.847 -4.454 -6.267 1.00 0.00 H new ATOM 177 N PHE A 12 -1.110 0.234 -1.020 1.00 0.00 N ATOM 178 CA PHE A 12 -1.781 1.253 -0.246 1.00 0.00 C ATOM 179 C PHE A 12 -0.846 2.414 0.059 1.00 0.00 C ATOM 180 O PHE A 12 0.338 2.418 -0.310 1.00 0.00 O ATOM 181 CB PHE A 12 -2.290 0.664 1.072 1.00 0.00 C ATOM 182 CG PHE A 12 -3.329 -0.415 0.940 1.00 0.00 C ATOM 183 CD1 PHE A 12 -4.654 -0.100 0.732 1.00 0.00 C ATOM 184 CD2 PHE A 12 -2.980 -1.757 1.055 1.00 0.00 C ATOM 185 CE1 PHE A 12 -5.615 -1.090 0.634 1.00 0.00 C ATOM 186 CE2 PHE A 12 -3.938 -2.750 0.964 1.00 0.00 C ATOM 187 CZ PHE A 12 -5.263 -2.416 0.752 1.00 0.00 C ATOM 0 H PHE A 12 -0.243 -0.104 -0.603 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.620 1.621 -0.837 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.440 0.260 1.622 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.705 1.472 1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.947 0.936 0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.947 -2.027 1.218 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.647 -0.821 0.464 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.651 -3.787 1.059 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.015 -3.188 0.680 1.00 0.00 H new ATOM 197 N GLN A 13 -1.401 3.393 0.731 1.00 0.00 N ATOM 198 CA GLN A 13 -0.648 4.479 1.317 1.00 0.00 C ATOM 199 C GLN A 13 -1.253 4.778 2.676 1.00 0.00 C ATOM 200 O GLN A 13 -2.458 4.641 2.856 1.00 0.00 O ATOM 201 CB GLN A 13 -0.665 5.707 0.396 1.00 0.00 C ATOM 202 CG GLN A 13 -2.059 6.195 0.019 1.00 0.00 C ATOM 203 CD GLN A 13 -2.023 7.354 -0.969 1.00 0.00 C ATOM 204 OE1 GLN A 13 -2.047 7.138 -2.180 1.00 0.00 O ATOM 205 NE2 GLN A 13 -1.961 8.562 -0.458 1.00 0.00 N ATOM 0 H GLN A 13 -2.406 3.460 0.890 1.00 0.00 H new ATOM 0 HA GLN A 13 0.399 4.202 1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.129 6.520 0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.118 5.469 -0.516 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.625 5.370 -0.414 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.588 6.506 0.920 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.944 8.687 0.554 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.930 9.375 -1.073 1.00 0.00 H new ATOM 214 N VAL A 14 -0.426 5.183 3.623 1.00 0.00 N ATOM 215 CA VAL A 14 -0.941 5.459 4.937 1.00 0.00 C ATOM 216 C VAL A 14 -1.346 6.910 5.005 1.00 0.00 C ATOM 217 O VAL A 14 -0.565 7.792 4.666 1.00 0.00 O ATOM 218 CB VAL A 14 0.094 5.167 6.040 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.543 5.309 7.412 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.673 3.766 5.875 1.00 0.00 C ATOM 0 H VAL A 14 0.578 5.323 3.506 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.797 4.806 5.109 1.00 0.00 H new ATOM 0 HB VAL A 14 0.904 5.891 5.950 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.200 5.100 8.182 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.917 6.325 7.536 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.369 4.604 7.504 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.402 3.578 6.663 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.129 3.031 5.940 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.161 3.686 4.903 1.00 0.00 H new ATOM 230 N VAL A 15 -2.579 7.180 5.403 1.00 0.00 N ATOM 231 CA VAL A 15 -3.052 8.537 5.530 1.00 0.00 C ATOM 232 C VAL A 15 -3.358 8.863 6.981 1.00 0.00 C ATOM 233 O VAL A 15 -3.718 7.992 7.765 1.00 0.00 O ATOM 234 CB VAL A 15 -4.310 8.760 4.661 1.00 0.00 C ATOM 235 CG1 VAL A 15 -3.945 8.712 3.191 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.397 7.748 4.982 1.00 0.00 C ATOM 0 H VAL A 15 -3.269 6.468 5.643 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.264 9.204 5.180 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.709 9.748 4.891 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.840 8.870 2.589 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.217 9.493 2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.516 7.738 2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.266 7.936 4.352 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.024 6.741 4.795 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.682 7.840 6.030 1.00 0.00 H new ATOM 246 N VAL A 16 -3.186 10.111 7.332 1.00 0.00 N ATOM 247 CA VAL A 16 -3.512 10.573 8.680 1.00 0.00 C ATOM 248 C VAL A 16 -4.622 11.612 8.611 1.00 0.00 C ATOM 249 O VAL A 16 -4.586 12.507 7.780 1.00 0.00 O ATOM 250 CB VAL A 16 -2.273 11.127 9.409 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.662 12.315 8.678 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.617 11.502 10.849 1.00 0.00 C ATOM 0 H VAL A 16 -2.823 10.835 6.712 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.862 9.720 9.261 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.525 10.334 9.421 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.792 12.672 9.228 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.358 12.009 7.677 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.399 13.115 8.605 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.728 11.891 11.346 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.396 12.264 10.850 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.972 10.619 11.380 1.00 0.00 H new ATOM 262 N ASN A 17 -5.608 11.459 9.457 1.00 0.00 N ATOM 263 CA ASN A 17 -6.707 12.405 9.523 1.00 0.00 C ATOM 264 C ASN A 17 -6.239 13.634 10.289 1.00 0.00 C ATOM 265 O ASN A 17 -5.213 13.594 10.959 1.00 0.00 O ATOM 266 CB ASN A 17 -7.898 11.730 10.223 1.00 0.00 C ATOM 267 CG ASN A 17 -9.169 12.576 10.208 1.00 0.00 C ATOM 268 OD1 ASN A 17 -9.410 13.359 11.129 1.00 0.00 O ATOM 269 ND2 ASN A 17 -9.969 12.413 9.178 1.00 0.00 N ATOM 0 H ASN A 17 -5.678 10.684 10.117 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.023 12.714 8.527 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.101 10.775 9.739 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.627 11.513 11.256 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.835 12.948 9.115 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.724 11.752 8.441 1.00 0.00 H new ATOM 276 N HIS A 18 -6.992 14.723 10.201 1.00 0.00 N ATOM 277 CA HIS A 18 -6.646 15.959 10.912 1.00 0.00 C ATOM 278 C HIS A 18 -6.855 15.791 12.428 1.00 0.00 C ATOM 279 O HIS A 18 -6.623 16.708 13.213 1.00 0.00 O ATOM 280 CB HIS A 18 -7.508 17.112 10.368 1.00 0.00 C ATOM 281 CG HIS A 18 -7.009 18.467 10.729 1.00 0.00 C ATOM 282 ND1 HIS A 18 -7.743 19.383 11.453 1.00 0.00 N ATOM 283 CD2 HIS A 18 -5.839 19.091 10.426 1.00 0.00 C ATOM 284 CE1 HIS A 18 -7.059 20.501 11.581 1.00 0.00 C ATOM 285 NE2 HIS A 18 -5.894 20.353 10.972 1.00 0.00 N ATOM 0 H HIS A 18 -7.846 14.781 9.647 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.593 16.188 10.746 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.558 17.033 9.282 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -8.525 16.999 10.743 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.019 18.673 9.861 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.393 21.389 12.096 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.158 21.057 10.916 1.00 0.00 H new ATOM 294 N GLU A 19 -7.326 14.600 12.798 1.00 0.00 N ATOM 295 CA GLU A 19 -7.501 14.222 14.197 1.00 0.00 C ATOM 296 C GLU A 19 -6.318 13.347 14.641 1.00 0.00 C ATOM 297 O GLU A 19 -6.340 12.720 15.698 1.00 0.00 O ATOM 298 CB GLU A 19 -8.821 13.469 14.355 1.00 0.00 C ATOM 299 CG GLU A 19 -9.593 13.793 15.635 1.00 0.00 C ATOM 300 CD GLU A 19 -9.070 13.091 16.866 1.00 0.00 C ATOM 301 OE1 GLU A 19 -9.411 11.893 17.060 1.00 0.00 O ATOM 302 OE2 GLU A 19 -8.333 13.727 17.651 1.00 0.00 O ATOM 0 H GLU A 19 -7.596 13.872 12.136 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.529 15.113 14.825 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.456 13.693 13.498 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.618 12.398 14.331 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.561 14.870 15.803 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.640 13.523 15.493 1.00 0.00 H new ATOM 309 N GLU A 20 -5.276 13.354 13.804 1.00 0.00 N ATOM 310 CA GLU A 20 -4.062 12.576 14.039 1.00 0.00 C ATOM 311 C GLU A 20 -4.357 11.080 14.122 1.00 0.00 C ATOM 312 O GLU A 20 -3.631 10.313 14.765 1.00 0.00 O ATOM 313 CB GLU A 20 -3.380 13.074 15.321 1.00 0.00 C ATOM 314 CG GLU A 20 -1.908 12.696 15.420 1.00 0.00 C ATOM 315 CD GLU A 20 -1.105 13.234 14.269 1.00 0.00 C ATOM 316 OE1 GLU A 20 -1.061 14.471 14.087 1.00 0.00 O ATOM 317 OE2 GLU A 20 -0.492 12.424 13.540 1.00 0.00 O ATOM 0 H GLU A 20 -5.253 13.901 12.944 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.389 12.718 13.193 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.471 14.159 15.372 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.909 12.669 16.184 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.499 13.077 16.356 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.815 11.610 15.450 1.00 0.00 H new ATOM 324 N GLN A 21 -5.410 10.659 13.438 1.00 0.00 N ATOM 325 CA GLN A 21 -5.830 9.276 13.440 1.00 0.00 C ATOM 326 C GLN A 21 -5.433 8.632 12.125 1.00 0.00 C ATOM 327 O GLN A 21 -5.718 9.187 11.053 1.00 0.00 O ATOM 328 CB GLN A 21 -7.334 9.190 13.667 1.00 0.00 C ATOM 329 CG GLN A 21 -7.826 7.871 14.267 1.00 0.00 C ATOM 330 CD GLN A 21 -8.060 6.795 13.241 1.00 0.00 C ATOM 331 OE1 GLN A 21 -8.500 7.189 12.047 1.00 0.00 O flip ATOM 332 NE2 GLN A 21 -7.903 5.614 13.522 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.994 11.271 12.868 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.339 8.739 14.252 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.633 10.005 14.326 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.839 9.349 12.714 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.095 7.516 14.993 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.753 8.052 14.810 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.564 5.351 14.447 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.111 4.893 12.831 1.00 0.00 H new ATOM 341 N TYR A 22 -4.731 7.523 12.186 1.00 0.00 N ATOM 342 CA TYR A 22 -4.126 6.925 10.998 1.00 0.00 C ATOM 343 C TYR A 22 -5.036 5.871 10.379 1.00 0.00 C ATOM 344 O TYR A 22 -5.818 5.229 11.079 1.00 0.00 O ATOM 345 CB TYR A 22 -2.757 6.305 11.350 1.00 0.00 C ATOM 346 CG TYR A 22 -1.817 7.273 12.026 1.00 0.00 C ATOM 347 CD1 TYR A 22 -1.090 8.185 11.269 1.00 0.00 C ATOM 348 CD2 TYR A 22 -1.659 7.292 13.407 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.231 9.088 11.871 1.00 0.00 C ATOM 350 CE2 TYR A 22 -0.801 8.189 14.013 1.00 0.00 C ATOM 351 CZ TYR A 22 -0.093 9.081 13.238 1.00 0.00 C ATOM 352 OH TYR A 22 0.755 9.994 13.848 1.00 0.00 O ATOM 0 H TYR A 22 -4.559 7.007 13.049 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.982 7.717 10.263 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.913 5.446 12.002 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.290 5.933 10.438 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.197 8.189 10.194 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.216 6.595 14.015 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.326 9.792 11.271 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.686 8.191 15.087 1.00 0.00 H new ATOM 0 HH TYR A 22 0.422 10.903 13.694 1.00 0.00 H new ATOM 362 N SER A 23 -4.937 5.719 9.067 1.00 0.00 N ATOM 363 CA SER A 23 -5.714 4.727 8.350 1.00 0.00 C ATOM 364 C SER A 23 -4.963 4.311 7.088 1.00 0.00 C ATOM 365 O SER A 23 -3.901 4.865 6.781 1.00 0.00 O ATOM 366 CB SER A 23 -7.096 5.303 8.010 1.00 0.00 C ATOM 367 OG SER A 23 -7.952 4.315 7.455 1.00 0.00 O ATOM 0 H SER A 23 -4.320 6.276 8.476 1.00 0.00 H new ATOM 0 HA SER A 23 -5.858 3.843 8.972 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.551 5.715 8.911 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.984 6.126 7.304 1.00 0.00 H new ATOM 0 HG SER A 23 -8.824 4.714 7.252 1.00 0.00 H new ATOM 373 N ILE A 24 -5.504 3.348 6.353 1.00 0.00 N ATOM 374 CA ILE A 24 -4.872 2.881 5.126 1.00 0.00 C ATOM 375 C ILE A 24 -5.744 3.236 3.930 1.00 0.00 C ATOM 376 O ILE A 24 -6.971 3.177 4.000 1.00 0.00 O ATOM 377 CB ILE A 24 -4.642 1.347 5.151 1.00 0.00 C ATOM 378 CG1 ILE A 24 -5.973 0.593 5.290 1.00 0.00 C ATOM 379 CG2 ILE A 24 -3.711 0.980 6.307 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.829 -0.903 5.147 1.00 0.00 C ATOM 0 H ILE A 24 -6.378 2.876 6.585 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.903 3.372 5.044 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.181 1.054 4.208 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.410 0.818 6.263 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.670 0.958 4.535 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.554 -0.099 6.319 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.754 1.485 6.178 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.161 1.291 7.250 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.806 -1.375 5.256 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.420 -1.137 4.164 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.157 -1.279 5.918 1.00 0.00 H new ATOM 392 N TRP A 25 -5.116 3.649 2.851 1.00 0.00 N ATOM 393 CA TRP A 25 -5.856 4.058 1.664 1.00 0.00 C ATOM 394 C TRP A 25 -5.199 3.467 0.426 1.00 0.00 C ATOM 395 O TRP A 25 -3.994 3.590 0.247 1.00 0.00 O ATOM 396 CB TRP A 25 -5.869 5.588 1.596 1.00 0.00 C ATOM 397 CG TRP A 25 -6.842 6.148 0.604 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.565 6.575 -0.658 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.227 6.342 0.804 1.00 0.00 C ATOM 400 NE1 TRP A 25 -7.697 7.043 -1.256 1.00 0.00 N ATOM 401 CE2 TRP A 25 -8.756 6.893 -0.382 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.102 6.114 1.879 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.091 7.233 -0.525 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.430 6.428 1.729 1.00 0.00 C ATOM 405 CH2 TRP A 25 -10.925 6.989 0.544 1.00 0.00 C ATOM 0 H TRP A 25 -4.102 3.713 2.765 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.882 3.694 1.712 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.106 5.983 2.584 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.868 5.938 1.344 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.589 6.547 -1.119 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -7.753 7.439 -2.194 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.737 5.699 2.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.464 7.672 -1.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.111 6.238 2.545 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -11.974 7.233 0.468 1.00 0.00 H new ATOM 416 N PRO A 26 -5.958 2.771 -0.426 1.00 0.00 N ATOM 417 CA PRO A 26 -5.423 2.191 -1.664 1.00 0.00 C ATOM 418 C PRO A 26 -4.769 3.254 -2.517 1.00 0.00 C ATOM 419 O PRO A 26 -5.389 4.275 -2.829 1.00 0.00 O ATOM 420 CB PRO A 26 -6.658 1.600 -2.350 1.00 0.00 C ATOM 421 CG PRO A 26 -7.643 1.390 -1.251 1.00 0.00 C ATOM 422 CD PRO A 26 -7.392 2.476 -0.255 1.00 0.00 C ATOM 0 HA PRO A 26 -4.649 1.444 -1.487 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.051 2.277 -3.109 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.420 0.662 -2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.664 1.437 -1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.516 0.408 -0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -8.009 3.353 -0.452 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.617 2.150 0.760 1.00 0.00 H new ATOM 430 N GLU A 27 -3.526 3.006 -2.932 1.00 0.00 N ATOM 431 CA GLU A 27 -2.706 4.030 -3.541 1.00 0.00 C ATOM 432 C GLU A 27 -3.336 4.561 -4.826 1.00 0.00 C ATOM 433 O GLU A 27 -3.253 5.760 -5.123 1.00 0.00 O ATOM 434 CB GLU A 27 -1.303 3.507 -3.839 1.00 0.00 C ATOM 435 CG GLU A 27 -0.378 4.574 -4.381 1.00 0.00 C ATOM 436 CD GLU A 27 0.975 4.047 -4.773 1.00 0.00 C ATOM 437 OE1 GLU A 27 1.896 4.021 -3.932 1.00 0.00 O ATOM 438 OE2 GLU A 27 1.122 3.655 -5.947 1.00 0.00 O ATOM 0 H GLU A 27 -3.072 2.096 -2.853 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.635 4.848 -2.824 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.875 3.092 -2.927 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.370 2.692 -4.560 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.843 5.041 -5.249 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.253 5.353 -3.628 1.00 0.00 H new ATOM 445 N TYR A 28 -3.977 3.672 -5.584 1.00 0.00 N ATOM 446 CA TYR A 28 -4.539 4.033 -6.863 1.00 0.00 C ATOM 447 C TYR A 28 -5.693 5.015 -6.739 1.00 0.00 C ATOM 448 O TYR A 28 -6.114 5.628 -7.726 1.00 0.00 O ATOM 449 CB TYR A 28 -4.988 2.769 -7.623 1.00 0.00 C ATOM 450 CG TYR A 28 -6.124 2.031 -6.963 1.00 0.00 C ATOM 451 CD1 TYR A 28 -5.891 1.113 -5.950 1.00 0.00 C ATOM 452 CD2 TYR A 28 -7.433 2.215 -7.381 1.00 0.00 C ATOM 453 CE1 TYR A 28 -6.918 0.423 -5.354 1.00 0.00 C ATOM 454 CE2 TYR A 28 -8.466 1.513 -6.781 1.00 0.00 C ATOM 455 CZ TYR A 28 -8.200 0.635 -5.768 1.00 0.00 C ATOM 456 OH TYR A 28 -9.228 -0.056 -5.183 1.00 0.00 O ATOM 0 H TYR A 28 -4.115 2.695 -5.324 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.754 4.537 -7.427 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.289 3.051 -8.632 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.137 2.094 -7.721 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.877 0.936 -5.622 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.649 2.910 -8.179 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.712 -0.283 -4.563 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.483 1.660 -7.114 1.00 0.00 H new ATOM 0 HH TYR A 28 -10.077 0.212 -5.592 1.00 0.00 H new ATOM 466 N LYS A 29 -6.233 5.158 -5.527 1.00 0.00 N ATOM 467 CA LYS A 29 -7.339 6.065 -5.300 1.00 0.00 C ATOM 468 C LYS A 29 -6.846 7.414 -4.773 1.00 0.00 C ATOM 469 O LYS A 29 -5.841 7.495 -4.083 1.00 0.00 O ATOM 470 CB LYS A 29 -8.366 5.493 -4.312 1.00 0.00 C ATOM 471 CG LYS A 29 -9.032 4.222 -4.804 1.00 0.00 C ATOM 472 CD LYS A 29 -10.273 3.888 -3.977 1.00 0.00 C ATOM 473 CE LYS A 29 -9.964 3.782 -2.494 1.00 0.00 C ATOM 474 NZ LYS A 29 -11.193 3.523 -1.700 1.00 0.00 N ATOM 0 H LYS A 29 -5.918 4.656 -4.697 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.824 6.201 -6.267 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.872 5.291 -3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.132 6.245 -4.119 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.311 4.337 -5.851 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.324 3.395 -4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.030 4.656 -4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.697 2.947 -4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.246 2.979 -2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.496 4.705 -2.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.947 3.456 -0.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.868 4.302 -1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.625 2.630 -2.011 1.00 0.00 H new ATOM 488 N GLU A 30 -7.582 8.448 -5.116 1.00 0.00 N ATOM 489 CA GLU A 30 -7.343 9.790 -4.588 1.00 0.00 C ATOM 490 C GLU A 30 -7.815 9.876 -3.143 1.00 0.00 C ATOM 491 O GLU A 30 -8.883 9.374 -2.806 1.00 0.00 O ATOM 492 CB GLU A 30 -8.076 10.811 -5.446 1.00 0.00 C ATOM 493 CG GLU A 30 -7.980 12.248 -4.932 1.00 0.00 C ATOM 494 CD GLU A 30 -8.908 13.183 -5.671 1.00 0.00 C ATOM 495 OE1 GLU A 30 -10.122 13.111 -5.456 1.00 0.00 O ATOM 496 OE2 GLU A 30 -8.417 14.006 -6.470 1.00 0.00 O ATOM 0 H GLU A 30 -8.365 8.391 -5.768 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.274 10.003 -4.615 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.675 10.772 -6.459 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.127 10.529 -5.508 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.218 12.268 -3.869 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.954 12.601 -5.035 1.00 0.00 H new ATOM 503 N ILE A 31 -7.026 10.500 -2.276 1.00 0.00 N ATOM 504 CA ILE A 31 -7.397 10.639 -0.886 1.00 0.00 C ATOM 505 C ILE A 31 -8.389 11.793 -0.716 1.00 0.00 C ATOM 506 O ILE A 31 -8.338 12.784 -1.464 1.00 0.00 O ATOM 507 CB ILE A 31 -6.153 10.870 0.010 1.00 0.00 C ATOM 508 CG1 ILE A 31 -5.367 12.091 -0.465 1.00 0.00 C ATOM 509 CG2 ILE A 31 -5.255 9.639 0.002 1.00 0.00 C ATOM 510 CD1 ILE A 31 -4.193 12.438 0.424 1.00 0.00 C ATOM 0 H ILE A 31 -6.126 10.915 -2.518 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.871 9.709 -0.572 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.496 11.050 1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.005 11.909 -1.477 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.039 12.948 -0.517 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.387 9.818 0.636 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.810 8.781 0.381 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.925 9.436 -1.017 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.682 13.314 0.026 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.550 12.653 1.431 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.500 11.597 0.456 1.00 0.00 H new ATOM 522 N PRO A 32 -9.311 11.665 0.238 1.00 0.00 N ATOM 523 CA PRO A 32 -10.310 12.687 0.518 1.00 0.00 C ATOM 524 C PRO A 32 -9.691 13.892 1.226 1.00 0.00 C ATOM 525 O PRO A 32 -8.652 13.784 1.878 1.00 0.00 O ATOM 526 CB PRO A 32 -11.320 11.993 1.440 1.00 0.00 C ATOM 527 CG PRO A 32 -10.932 10.548 1.453 1.00 0.00 C ATOM 528 CD PRO A 32 -9.463 10.506 1.129 1.00 0.00 C ATOM 0 HA PRO A 32 -10.763 13.071 -0.396 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.288 12.416 2.444 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -12.338 12.122 1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -11.129 10.101 2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.509 9.983 0.720 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.846 10.595 2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.180 9.575 0.638 1.00 0.00 H new ATOM 536 N GLN A 33 -10.330 15.049 1.061 1.00 0.00 N ATOM 537 CA GLN A 33 -9.853 16.280 1.689 1.00 0.00 C ATOM 538 C GLN A 33 -9.943 16.155 3.197 1.00 0.00 C ATOM 539 O GLN A 33 -11.035 15.971 3.756 1.00 0.00 O ATOM 540 CB GLN A 33 -10.666 17.478 1.209 1.00 0.00 C ATOM 541 CG GLN A 33 -10.183 18.817 1.761 1.00 0.00 C ATOM 542 CD GLN A 33 -8.812 19.208 1.258 1.00 0.00 C ATOM 543 OE1 GLN A 33 -7.967 18.344 0.967 1.00 0.00 O ATOM 544 NE2 GLN A 33 -8.582 20.497 1.145 1.00 0.00 N ATOM 0 H GLN A 33 -11.175 15.160 0.501 1.00 0.00 H new ATOM 0 HA GLN A 33 -8.812 16.438 1.405 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.634 17.513 0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.708 17.334 1.493 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.898 19.594 1.490 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.163 18.768 2.850 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.307 21.168 1.396 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.678 20.826 0.806 1.00 0.00 H new ATOM 553 N GLY A 34 -8.799 16.232 3.850 1.00 0.00 N ATOM 554 CA GLY A 34 -8.763 16.102 5.294 1.00 0.00 C ATOM 555 C GLY A 34 -7.758 15.062 5.746 1.00 0.00 C ATOM 556 O GLY A 34 -7.361 15.043 6.910 1.00 0.00 O ATOM 0 H GLY A 34 -7.891 16.382 3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.513 17.065 5.738 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.754 15.831 5.658 1.00 0.00 H new ATOM 560 N TRP A 35 -7.358 14.184 4.840 1.00 0.00 N ATOM 561 CA TRP A 35 -6.356 13.177 5.136 1.00 0.00 C ATOM 562 C TRP A 35 -5.026 13.578 4.522 1.00 0.00 C ATOM 563 O TRP A 35 -4.994 14.198 3.463 1.00 0.00 O ATOM 564 CB TRP A 35 -6.784 11.819 4.588 1.00 0.00 C ATOM 565 CG TRP A 35 -8.079 11.320 5.137 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.341 11.624 4.693 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.265 10.412 6.235 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.287 10.960 5.439 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.655 10.209 6.396 1.00 0.00 C ATOM 570 CE3 TRP A 35 -7.384 9.739 7.095 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -10.176 9.380 7.381 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.905 8.911 8.068 1.00 0.00 C ATOM 573 CH2 TRP A 35 -9.295 8.738 8.209 1.00 0.00 C ATOM 0 H TRP A 35 -7.717 14.150 3.886 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.249 13.101 6.218 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -6.864 11.886 3.503 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.004 11.089 4.806 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.561 12.291 3.873 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.296 11.017 5.302 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.316 9.867 6.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -11.242 9.246 7.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -7.235 8.387 8.733 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.673 8.087 8.984 1.00 0.00 H new ATOM 584 N ARG A 36 -3.918 13.252 5.191 1.00 0.00 N ATOM 585 CA ARG A 36 -2.608 13.593 4.688 1.00 0.00 C ATOM 586 C ARG A 36 -1.746 12.332 4.593 1.00 0.00 C ATOM 587 O ARG A 36 -1.833 11.453 5.436 1.00 0.00 O ATOM 588 CB ARG A 36 -1.963 14.641 5.610 1.00 0.00 C ATOM 589 CG ARG A 36 -2.555 16.032 5.439 1.00 0.00 C ATOM 590 CD ARG A 36 -2.286 16.556 4.031 1.00 0.00 C ATOM 591 NE ARG A 36 -3.231 17.594 3.634 1.00 0.00 N ATOM 592 CZ ARG A 36 -3.842 17.582 2.446 1.00 0.00 C ATOM 593 NH1 ARG A 36 -3.599 16.601 1.585 1.00 0.00 N ATOM 594 NH2 ARG A 36 -4.692 18.549 2.128 1.00 0.00 N ATOM 0 H ARG A 36 -3.913 12.753 6.081 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.693 14.020 3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.083 14.327 6.647 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.892 14.681 5.411 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.629 16.002 5.624 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.124 16.711 6.175 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.272 16.953 3.982 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.339 15.730 3.322 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.432 18.354 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.946 15.857 1.831 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.065 16.591 0.678 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.879 19.302 2.790 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.159 18.540 1.221 1.00 0.00 H new ATOM 608 N ALA A 37 -0.912 12.265 3.550 1.00 0.00 N ATOM 609 CA ALA A 37 -0.032 11.127 3.342 1.00 0.00 C ATOM 610 C ALA A 37 1.015 11.023 4.449 1.00 0.00 C ATOM 611 O ALA A 37 1.683 12.008 4.802 1.00 0.00 O ATOM 612 CB ALA A 37 0.620 11.217 1.973 1.00 0.00 C ATOM 0 H ALA A 37 -0.833 12.992 2.839 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.631 10.217 3.381 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.278 10.360 1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.151 11.219 1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.202 12.136 1.907 1.00 0.00 H new ATOM 618 N ALA A 38 1.122 9.833 5.022 1.00 0.00 N ATOM 619 CA ALA A 38 2.102 9.572 6.060 1.00 0.00 C ATOM 620 C ALA A 38 3.500 9.315 5.464 1.00 0.00 C ATOM 621 O ALA A 38 3.805 9.782 4.362 1.00 0.00 O ATOM 622 CB ALA A 38 1.649 8.398 6.928 1.00 0.00 C ATOM 0 H ALA A 38 0.538 9.031 4.783 1.00 0.00 H new ATOM 0 HA ALA A 38 2.178 10.460 6.688 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.392 8.211 7.703 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.692 8.637 7.392 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.540 7.508 6.308 1.00 0.00 H new ATOM 628 N GLY A 39 4.322 8.570 6.181 1.00 0.00 N ATOM 629 CA GLY A 39 5.713 8.447 5.799 1.00 0.00 C ATOM 630 C GLY A 39 6.048 7.146 5.100 1.00 0.00 C ATOM 631 O GLY A 39 7.227 6.824 4.920 1.00 0.00 O ATOM 0 H GLY A 39 4.055 8.050 7.017 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.974 9.277 5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.333 8.539 6.691 1.00 0.00 H new ATOM 635 N LYS A 40 5.031 6.404 4.669 1.00 0.00 N ATOM 636 CA LYS A 40 5.259 5.148 3.939 1.00 0.00 C ATOM 637 C LYS A 40 4.179 4.854 2.939 1.00 0.00 C ATOM 638 O LYS A 40 2.992 4.815 3.278 1.00 0.00 O ATOM 639 CB LYS A 40 5.392 3.942 4.895 1.00 0.00 C ATOM 640 CG LYS A 40 6.783 3.764 5.492 1.00 0.00 C ATOM 641 CD LYS A 40 6.845 2.515 6.366 1.00 0.00 C ATOM 642 CE LYS A 40 8.264 2.240 6.875 1.00 0.00 C ATOM 643 NZ LYS A 40 9.233 2.046 5.759 1.00 0.00 N ATOM 0 H LYS A 40 4.049 6.642 4.808 1.00 0.00 H new ATOM 0 HA LYS A 40 6.198 5.294 3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.673 4.056 5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.122 3.034 4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.520 3.690 4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.044 4.641 6.085 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.172 2.633 7.215 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.491 1.656 5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.592 3.071 7.499 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.256 1.351 7.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.113 1.634 6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.823 1.405 5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.441 2.964 5.316 1.00 0.00 H new ATOM 657 N SER A 41 4.587 4.675 1.690 1.00 0.00 N ATOM 658 CA SER A 41 3.704 4.178 0.637 1.00 0.00 C ATOM 659 C SER A 41 4.265 2.861 0.085 1.00 0.00 C ATOM 660 O SER A 41 5.473 2.723 -0.119 1.00 0.00 O ATOM 661 CB SER A 41 3.619 5.222 -0.479 1.00 0.00 C ATOM 662 OG SER A 41 3.312 6.509 0.032 1.00 0.00 O ATOM 0 H SER A 41 5.538 4.869 1.376 1.00 0.00 H new ATOM 0 HA SER A 41 2.707 3.999 1.039 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.567 5.260 -1.016 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.857 4.924 -1.199 1.00 0.00 H new ATOM 0 HG SER A 41 3.267 7.152 -0.706 1.00 0.00 H new ATOM 668 N GLY A 42 3.388 1.901 -0.122 1.00 0.00 N ATOM 669 CA GLY A 42 3.810 0.598 -0.609 1.00 0.00 C ATOM 670 C GLY A 42 2.658 -0.376 -0.602 1.00 0.00 C ATOM 671 O GLY A 42 1.505 0.029 -0.481 1.00 0.00 O ATOM 0 H GLY A 42 2.385 1.994 0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.205 0.693 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.619 0.216 0.014 1.00 0.00 H new ATOM 675 N LEU A 43 2.931 -1.665 -0.729 1.00 0.00 N ATOM 676 CA LEU A 43 1.843 -2.638 -0.740 1.00 0.00 C ATOM 677 C LEU A 43 1.336 -2.878 0.679 1.00 0.00 C ATOM 678 O LEU A 43 1.842 -2.297 1.642 1.00 0.00 O ATOM 679 CB LEU A 43 2.247 -3.963 -1.419 1.00 0.00 C ATOM 680 CG LEU A 43 2.999 -4.972 -0.534 1.00 0.00 C ATOM 681 CD1 LEU A 43 2.858 -6.363 -1.111 1.00 0.00 C ATOM 682 CD2 LEU A 43 4.467 -4.605 -0.393 1.00 0.00 C ATOM 0 H LEU A 43 3.868 -2.057 -0.824 1.00 0.00 H new ATOM 0 HA LEU A 43 1.033 -2.219 -1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.345 -4.444 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.871 -3.731 -2.282 1.00 0.00 H new ATOM 0 HG LEU A 43 2.556 -4.946 0.462 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.392 -7.074 -0.481 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.803 -6.635 -1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.277 -6.384 -2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.967 -5.340 0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.935 -4.594 -1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.553 -3.618 0.061 1.00 0.00 H new ATOM 694 N LYS A 44 0.327 -3.730 0.802 1.00 0.00 N ATOM 695 CA LYS A 44 -0.319 -4.047 2.086 1.00 0.00 C ATOM 696 C LYS A 44 0.691 -4.321 3.204 1.00 0.00 C ATOM 697 O LYS A 44 0.494 -3.902 4.339 1.00 0.00 O ATOM 698 CB LYS A 44 -1.245 -5.250 1.889 1.00 0.00 C ATOM 699 CG LYS A 44 -2.029 -5.667 3.126 1.00 0.00 C ATOM 700 CD LYS A 44 -2.926 -6.858 2.804 1.00 0.00 C ATOM 701 CE LYS A 44 -4.025 -6.487 1.826 1.00 0.00 C ATOM 702 NZ LYS A 44 -4.501 -7.675 1.057 1.00 0.00 N ATOM 0 H LYS A 44 -0.076 -4.230 0.010 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.893 -3.176 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.950 -5.020 1.091 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.648 -6.098 1.552 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.341 -5.927 3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.634 -4.832 3.481 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.324 -7.664 2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.371 -7.237 3.724 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.861 -6.045 2.368 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.657 -5.729 1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.252 -7.384 0.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.708 -8.082 0.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.875 -8.388 1.716 1.00 0.00 H new ATOM 716 N LYS A 45 1.783 -5.011 2.850 1.00 0.00 N ATOM 717 CA LYS A 45 2.787 -5.386 3.835 1.00 0.00 C ATOM 718 C LYS A 45 3.426 -4.169 4.500 1.00 0.00 C ATOM 719 O LYS A 45 3.490 -4.069 5.732 1.00 0.00 O ATOM 720 CB LYS A 45 3.862 -6.248 3.165 1.00 0.00 C ATOM 721 CG LYS A 45 4.964 -6.731 4.110 1.00 0.00 C ATOM 722 CD LYS A 45 4.432 -7.697 5.155 1.00 0.00 C ATOM 723 CE LYS A 45 5.556 -8.174 6.058 1.00 0.00 C ATOM 724 NZ LYS A 45 5.083 -9.155 7.069 1.00 0.00 N ATOM 0 H LYS A 45 1.986 -5.315 1.898 1.00 0.00 H new ATOM 0 HA LYS A 45 2.289 -5.955 4.620 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.384 -7.116 2.711 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.318 -5.676 2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.750 -7.218 3.532 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.418 -5.873 4.606 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.661 -7.209 5.751 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.964 -8.551 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.340 -8.628 5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.001 -7.318 6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.882 -9.454 7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.354 -8.715 7.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.681 -9.984 6.587 1.00 0.00 H new ATOM 738 N ASP A 46 3.870 -3.232 3.674 1.00 0.00 N ATOM 739 CA ASP A 46 4.569 -2.048 4.141 1.00 0.00 C ATOM 740 C ASP A 46 3.615 -1.085 4.820 1.00 0.00 C ATOM 741 O ASP A 46 3.957 -0.406 5.789 1.00 0.00 O ATOM 742 CB ASP A 46 5.255 -1.337 2.970 1.00 0.00 C ATOM 743 CG ASP A 46 6.439 -2.102 2.405 1.00 0.00 C ATOM 744 OD1 ASP A 46 7.544 -1.981 2.981 1.00 0.00 O ATOM 745 OD2 ASP A 46 6.277 -2.807 1.392 1.00 0.00 O ATOM 0 H ASP A 46 3.755 -3.273 2.661 1.00 0.00 H new ATOM 0 HA ASP A 46 5.319 -2.369 4.863 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.526 -1.175 2.176 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.592 -0.354 3.299 1.00 0.00 H new ATOM 750 N CYS A 47 2.400 -1.048 4.313 1.00 0.00 N ATOM 751 CA CYS A 47 1.384 -0.143 4.812 1.00 0.00 C ATOM 752 C CYS A 47 0.943 -0.584 6.206 1.00 0.00 C ATOM 753 O CYS A 47 0.849 0.219 7.128 1.00 0.00 O ATOM 754 CB CYS A 47 0.185 -0.109 3.847 1.00 0.00 C ATOM 755 SG CYS A 47 -1.037 1.161 4.258 1.00 0.00 S ATOM 0 H CYS A 47 2.089 -1.643 3.545 1.00 0.00 H new ATOM 0 HA CYS A 47 1.798 0.863 4.878 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.549 0.063 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.301 -1.084 3.850 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.154 1.989 3.263 1.00 0.00 H new ATOM 761 N LEU A 48 0.688 -1.888 6.329 1.00 0.00 N ATOM 762 CA LEU A 48 0.333 -2.508 7.608 1.00 0.00 C ATOM 763 C LEU A 48 1.420 -2.279 8.643 1.00 0.00 C ATOM 764 O LEU A 48 1.137 -1.944 9.798 1.00 0.00 O ATOM 765 CB LEU A 48 0.119 -4.000 7.400 1.00 0.00 C ATOM 766 CG LEU A 48 -0.194 -4.801 8.644 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.571 -4.449 9.200 1.00 0.00 C ATOM 768 CD2 LEU A 48 -0.106 -6.284 8.336 1.00 0.00 C ATOM 0 H LEU A 48 0.721 -2.543 5.548 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.586 -2.051 7.977 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.696 -4.135 6.689 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.015 -4.415 6.939 1.00 0.00 H new ATOM 0 HG LEU A 48 0.542 -4.550 9.408 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -1.765 -5.042 10.094 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.601 -3.389 9.454 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.332 -4.664 8.450 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.332 -6.856 9.236 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.823 -6.537 7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.901 -6.526 7.996 1.00 0.00 H new ATOM 780 N ALA A 49 2.663 -2.504 8.229 1.00 0.00 N ATOM 781 CA ALA A 49 3.815 -2.330 9.108 1.00 0.00 C ATOM 782 C ALA A 49 3.821 -0.948 9.730 1.00 0.00 C ATOM 783 O ALA A 49 4.132 -0.799 10.914 1.00 0.00 O ATOM 784 CB ALA A 49 5.108 -2.577 8.350 1.00 0.00 C ATOM 0 H ALA A 49 2.899 -2.809 7.285 1.00 0.00 H new ATOM 0 HA ALA A 49 3.738 -3.063 9.911 1.00 0.00 H new ATOM 0 HB1 ALA A 49 5.955 -2.442 9.022 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.112 -3.595 7.960 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.185 -1.871 7.523 1.00 0.00 H new ATOM 790 N TYR A 50 3.480 0.059 8.927 1.00 0.00 N ATOM 791 CA TYR A 50 3.489 1.435 9.374 1.00 0.00 C ATOM 792 C TYR A 50 2.607 1.655 10.605 1.00 0.00 C ATOM 793 O TYR A 50 2.981 2.373 11.509 1.00 0.00 O ATOM 794 CB TYR A 50 3.046 2.357 8.243 1.00 0.00 C ATOM 795 CG TYR A 50 3.266 3.840 8.546 1.00 0.00 C ATOM 796 CD1 TYR A 50 2.280 4.608 9.158 1.00 0.00 C ATOM 797 CD2 TYR A 50 4.446 4.461 8.197 1.00 0.00 C ATOM 798 CE1 TYR A 50 2.487 5.953 9.421 1.00 0.00 C ATOM 799 CE2 TYR A 50 4.659 5.801 8.452 1.00 0.00 C ATOM 800 CZ TYR A 50 3.686 6.535 9.070 1.00 0.00 C ATOM 801 OH TYR A 50 3.879 7.868 9.304 1.00 0.00 O ATOM 0 H TYR A 50 3.193 -0.063 7.956 1.00 0.00 H new ATOM 0 HA TYR A 50 4.513 1.673 9.663 1.00 0.00 H new ATOM 0 HB2 TYR A 50 3.591 2.095 7.336 1.00 0.00 H new ATOM 0 HB3 TYR A 50 1.988 2.188 8.040 1.00 0.00 H new ATOM 0 HD1 TYR A 50 1.341 4.150 9.432 1.00 0.00 H new ATOM 0 HD2 TYR A 50 5.222 3.886 7.713 1.00 0.00 H new ATOM 0 HE1 TYR A 50 1.715 6.540 9.897 1.00 0.00 H new ATOM 0 HE2 TYR A 50 5.590 6.267 8.164 1.00 0.00 H new ATOM 0 HH TYR A 50 4.775 8.127 9.002 1.00 0.00 H new ATOM 811 N ILE A 51 1.445 1.013 10.642 1.00 0.00 N ATOM 812 CA ILE A 51 0.507 1.174 11.745 1.00 0.00 C ATOM 813 C ILE A 51 1.108 0.628 13.054 1.00 0.00 C ATOM 814 O ILE A 51 0.864 1.156 14.144 1.00 0.00 O ATOM 815 CB ILE A 51 -0.861 0.496 11.467 1.00 0.00 C ATOM 816 CG1 ILE A 51 -1.723 1.372 10.534 1.00 0.00 C ATOM 817 CG2 ILE A 51 -1.630 0.213 12.755 1.00 0.00 C ATOM 818 CD1 ILE A 51 -1.171 1.532 9.137 1.00 0.00 C ATOM 0 H ILE A 51 1.129 0.372 9.915 1.00 0.00 H new ATOM 0 HA ILE A 51 0.326 2.244 11.848 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.651 -0.457 10.981 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.721 0.938 10.469 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.833 2.359 10.983 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -2.581 -0.262 12.514 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -1.044 -0.451 13.390 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.815 1.149 13.282 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.840 2.162 8.551 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.186 1.996 9.186 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.088 0.553 8.664 1.00 0.00 H new ATOM 830 N GLU A 52 1.882 -0.454 12.935 1.00 0.00 N ATOM 831 CA GLU A 52 2.555 -1.038 14.083 1.00 0.00 C ATOM 832 C GLU A 52 3.469 -0.014 14.753 1.00 0.00 C ATOM 833 O GLU A 52 3.459 0.107 15.984 1.00 0.00 O ATOM 834 CB GLU A 52 3.377 -2.262 13.656 1.00 0.00 C ATOM 835 CG GLU A 52 2.526 -3.485 13.304 1.00 0.00 C ATOM 836 CD GLU A 52 1.788 -4.033 14.499 1.00 0.00 C ATOM 837 OE1 GLU A 52 2.392 -4.812 15.275 1.00 0.00 O ATOM 838 OE2 GLU A 52 0.607 -3.675 14.707 1.00 0.00 O ATOM 0 H GLU A 52 2.054 -0.938 12.054 1.00 0.00 H new ATOM 0 HA GLU A 52 1.793 -1.350 14.798 1.00 0.00 H new ATOM 0 HB2 GLU A 52 3.987 -1.995 12.793 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.062 -2.527 14.461 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.808 -3.214 12.530 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.166 -4.263 12.888 1.00 0.00 H new ATOM 845 N GLU A 53 4.229 0.697 13.929 1.00 0.00 N ATOM 846 CA GLU A 53 5.292 1.604 14.427 1.00 0.00 C ATOM 847 C GLU A 53 4.844 2.530 15.577 1.00 0.00 C ATOM 848 O GLU A 53 5.423 2.420 16.666 1.00 0.00 O ATOM 849 CB GLU A 53 5.890 2.421 13.267 1.00 0.00 C ATOM 850 CG GLU A 53 6.264 1.569 12.069 1.00 0.00 C ATOM 851 CD GLU A 53 7.278 0.477 12.397 1.00 0.00 C ATOM 852 OE1 GLU A 53 6.862 -0.617 12.825 1.00 0.00 O ATOM 853 OE2 GLU A 53 8.499 0.697 12.197 1.00 0.00 O ATOM 0 H GLU A 53 4.141 0.673 12.913 1.00 0.00 H new ATOM 0 HA GLU A 53 6.060 0.959 14.854 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.171 3.179 12.956 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.776 2.948 13.621 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.363 1.108 11.664 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.672 2.211 11.288 1.00 0.00 H new ATOM 860 N VAL A 54 3.851 3.425 15.420 1.00 0.00 N ATOM 861 CA VAL A 54 3.153 3.684 14.163 1.00 0.00 C ATOM 862 C VAL A 54 3.813 4.851 13.445 1.00 0.00 C ATOM 863 O VAL A 54 3.924 4.884 12.214 1.00 0.00 O ATOM 864 CB VAL A 54 1.657 4.013 14.405 1.00 0.00 C ATOM 865 CG1 VAL A 54 1.479 5.090 15.473 1.00 0.00 C ATOM 866 CG2 VAL A 54 0.978 4.450 13.113 1.00 0.00 C ATOM 0 H VAL A 54 3.508 4.000 16.190 1.00 0.00 H new ATOM 0 HA VAL A 54 3.212 2.783 13.552 1.00 0.00 H new ATOM 0 HB VAL A 54 1.185 3.098 14.763 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.417 5.292 15.613 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.910 4.745 16.413 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.983 6.003 15.156 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.070 4.675 13.311 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.473 5.340 12.725 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.045 3.648 12.378 1.00 0.00 H new