USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 343 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 13 GLN : amide:sc= -4.05 K(o=-4,f=-5.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.659 X(o=-0.66,f=-0.31) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 73:sc= 0.289 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.1!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -172:sc= -0.0743 (180deg=-0.142) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 76:sc= -3.33! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0.0168 X(o=0.017,f=-0.47) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.124 F(o=-1.3,f=-0.12) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.586 -1.315 -2.412 1.00 15.00 N ATOM 187 CA GLN A 13 5.729 -2.416 -2.831 1.00 15.00 C ATOM 188 C GLN A 13 4.346 -1.927 -3.263 1.00 15.00 C ATOM 189 O GLN A 13 3.354 -2.640 -3.113 1.00 15.00 O ATOM 190 CB GLN A 13 5.595 -3.441 -1.705 1.00 15.00 C ATOM 191 CG GLN A 13 6.682 -4.504 -1.727 1.00 15.00 C ATOM 192 CD GLN A 13 6.465 -5.536 -2.818 1.00 15.00 C ATOM 193 OE1 GLN A 13 5.905 -6.605 -2.573 1.00 15.00 O ATOM 194 NE2 GLN A 13 6.910 -5.223 -4.031 1.00 15.00 N ATOM 0 HA GLN A 13 6.199 -2.887 -3.694 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.622 -2.923 -0.746 1.00 15.00 H new ATOM 0 HB3 GLN A 13 4.621 -3.925 -1.778 1.00 15.00 H new ATOM 0 HG2 GLN A 13 7.651 -4.025 -1.872 1.00 15.00 H new ATOM 0 HG3 GLN A 13 6.715 -5.005 -0.759 1.00 15.00 H new ATOM 0 HE21 GLN A 13 7.369 -4.326 -4.190 1.00 15.00 H new ATOM 0 HE22 GLN A 13 6.793 -5.880 -4.802 1.00 15.00 H new ATOM 203 N ALA A 14 4.281 -0.717 -3.801 1.00 15.00 N ATOM 204 CA ALA A 14 3.014 -0.159 -4.253 1.00 15.00 C ATOM 205 C ALA A 14 2.622 -0.741 -5.606 1.00 15.00 C ATOM 206 O ALA A 14 1.471 -1.119 -5.824 1.00 15.00 O ATOM 207 CB ALA A 14 3.101 1.358 -4.331 1.00 15.00 C ATOM 0 H ALA A 14 5.086 -0.105 -3.935 1.00 15.00 H new ATOM 0 HA ALA A 14 2.243 -0.426 -3.530 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.146 1.760 -4.670 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.334 1.760 -3.345 1.00 15.00 H new ATOM 0 HB3 ALA A 14 3.885 1.642 -5.034 1.00 15.00 H new ATOM 213 N THR A 15 3.593 -0.822 -6.509 1.00 15.00 N ATOM 214 CA THR A 15 3.357 -1.371 -7.838 1.00 15.00 C ATOM 215 C THR A 15 2.822 -2.795 -7.742 1.00 15.00 C ATOM 216 O THR A 15 2.116 -3.264 -8.634 1.00 15.00 O ATOM 217 CB THR A 15 4.654 -1.347 -8.650 1.00 15.00 C ATOM 218 OG1 THR A 15 5.018 -0.019 -8.978 1.00 15.00 O ATOM 219 CG2 THR A 15 4.579 -2.133 -9.942 1.00 15.00 C ATOM 0 H THR A 15 4.551 -0.514 -6.344 1.00 15.00 H new ATOM 0 HA THR A 15 2.611 -0.757 -8.342 1.00 15.00 H new ATOM 0 HB THR A 15 5.398 -1.816 -8.006 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.850 -0.026 -9.495 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.535 -2.070 -10.462 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.355 -3.176 -9.721 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.793 -1.719 -10.574 1.00 15.00 H new ATOM 227 N GLU A 16 3.140 -3.473 -6.641 1.00 15.00 N ATOM 228 CA GLU A 16 2.659 -4.831 -6.429 1.00 15.00 C ATOM 229 C GLU A 16 1.233 -4.771 -5.912 1.00 15.00 C ATOM 230 O GLU A 16 0.416 -5.653 -6.179 1.00 15.00 O ATOM 231 CB GLU A 16 3.569 -5.597 -5.458 1.00 15.00 C ATOM 232 CG GLU A 16 3.436 -5.171 -4.004 1.00 15.00 C ATOM 233 CD GLU A 16 3.231 -6.347 -3.069 1.00 15.00 C ATOM 234 OE1 GLU A 16 3.648 -7.469 -3.425 1.00 15.00 O ATOM 235 OE2 GLU A 16 2.652 -6.146 -1.981 1.00 15.00 O ATOM 0 H GLU A 16 3.724 -3.106 -5.889 1.00 15.00 H new ATOM 0 HA GLU A 16 2.678 -5.372 -7.375 1.00 15.00 H new ATOM 0 HB2 GLU A 16 3.347 -6.661 -5.534 1.00 15.00 H new ATOM 0 HB3 GLU A 16 4.605 -5.465 -5.769 1.00 15.00 H new ATOM 0 HG2 GLU A 16 4.331 -4.626 -3.705 1.00 15.00 H new ATOM 0 HG3 GLU A 16 2.596 -4.483 -3.906 1.00 15.00 H new ATOM 242 N ILE A 17 0.940 -3.690 -5.200 1.00 15.00 N ATOM 243 CA ILE A 17 -0.382 -3.446 -4.664 1.00 15.00 C ATOM 244 C ILE A 17 -1.309 -3.061 -5.806 1.00 15.00 C ATOM 245 O ILE A 17 -2.434 -3.549 -5.917 1.00 15.00 O ATOM 246 CB ILE A 17 -0.329 -2.301 -3.627 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.169 -2.796 -2.259 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.686 -1.626 -3.489 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.302 -4.300 -2.141 1.00 15.00 C ATOM 0 H ILE A 17 1.618 -2.960 -4.981 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.751 -4.346 -4.173 1.00 15.00 H new ATOM 0 HB ILE A 17 0.386 -1.565 -3.995 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.139 -2.342 -2.054 1.00 15.00 H new ATOM 0 HG13 ILE A 17 -0.517 -2.444 -1.489 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.621 -0.824 -2.753 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.986 -1.212 -4.452 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -2.425 -2.358 -3.163 1.00 15.00 H new ATOM 0 HD11 ILE A 17 0.659 -4.557 -1.143 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.669 -4.766 -2.310 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.012 -4.662 -2.884 1.00 15.00 H new ATOM 261 N LEU A 18 -0.798 -2.188 -6.660 1.00 15.00 N ATOM 262 CA LEU A 18 -1.525 -1.715 -7.824 1.00 15.00 C ATOM 263 C LEU A 18 -1.680 -2.840 -8.835 1.00 15.00 C ATOM 264 O LEU A 18 -2.763 -3.070 -9.369 1.00 15.00 O ATOM 265 CB LEU A 18 -0.758 -0.564 -8.456 1.00 15.00 C ATOM 266 CG LEU A 18 -0.532 0.642 -7.543 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.284 1.708 -8.258 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.863 1.209 -7.070 1.00 15.00 C ATOM 0 H LEU A 18 0.135 -1.787 -6.564 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.515 -1.376 -7.519 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.211 -0.934 -8.791 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.297 -0.233 -9.344 1.00 15.00 H new ATOM 0 HG LEU A 18 0.030 0.313 -6.669 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.435 2.558 -7.593 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.251 1.295 -8.544 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.248 2.036 -9.151 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.683 2.066 -6.421 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.452 1.523 -7.932 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.409 0.444 -6.517 1.00 15.00 H new ATOM 280 N ASN A 19 -0.580 -3.544 -9.081 1.00 15.00 N ATOM 281 CA ASN A 19 -0.580 -4.660 -10.016 1.00 15.00 C ATOM 282 C ASN A 19 -1.484 -5.764 -9.496 1.00 15.00 C ATOM 283 O ASN A 19 -2.307 -6.309 -10.233 1.00 15.00 O ATOM 284 CB ASN A 19 0.840 -5.191 -10.220 1.00 15.00 C ATOM 285 CG ASN A 19 0.920 -6.213 -11.336 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.978 -7.418 -11.089 1.00 15.00 O ATOM 287 ND2 ASN A 19 0.925 -5.736 -12.576 1.00 15.00 N ATOM 0 H ASN A 19 0.323 -3.360 -8.645 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.956 -4.312 -10.978 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.507 -4.359 -10.445 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.193 -5.642 -9.292 1.00 15.00 H new ATOM 0 HD21 ASN A 19 0.978 -6.376 -13.368 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.875 -4.730 -12.736 1.00 15.00 H new ATOM 294 N GLU A 20 -1.339 -6.073 -8.213 1.00 15.00 N ATOM 295 CA GLU A 20 -2.157 -7.094 -7.582 1.00 15.00 C ATOM 296 C GLU A 20 -3.596 -6.611 -7.480 1.00 15.00 C ATOM 297 O GLU A 20 -4.534 -7.409 -7.512 1.00 15.00 O ATOM 298 CB GLU A 20 -1.617 -7.436 -6.193 1.00 15.00 C ATOM 299 CG GLU A 20 -2.314 -8.622 -5.544 1.00 15.00 C ATOM 300 CD GLU A 20 -2.783 -8.324 -4.133 1.00 15.00 C ATOM 301 OE1 GLU A 20 -3.267 -7.198 -3.894 1.00 15.00 O ATOM 302 OE2 GLU A 20 -2.666 -9.216 -3.268 1.00 15.00 O ATOM 0 H GLU A 20 -0.662 -5.630 -7.592 1.00 15.00 H new ATOM 0 HA GLU A 20 -2.124 -7.995 -8.194 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.551 -7.649 -6.269 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.723 -6.565 -5.547 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -3.170 -8.913 -6.153 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -1.633 -9.473 -5.524 1.00 15.00 H new ATOM 309 N TYR A 21 -3.767 -5.294 -7.369 1.00 15.00 N ATOM 310 CA TYR A 21 -5.101 -4.711 -7.278 1.00 15.00 C ATOM 311 C TYR A 21 -5.734 -4.611 -8.660 1.00 15.00 C ATOM 312 O TYR A 21 -6.952 -4.693 -8.809 1.00 15.00 O ATOM 313 CB TYR A 21 -5.040 -3.326 -6.636 1.00 15.00 C ATOM 314 CG TYR A 21 -6.384 -2.639 -6.566 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.485 -3.281 -6.013 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.555 -1.351 -7.058 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.717 -2.660 -5.953 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.783 -0.722 -6.999 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.861 -1.381 -6.446 1.00 15.00 C ATOM 320 OH TYR A 21 -10.088 -0.759 -6.387 1.00 15.00 O ATOM 0 H TYR A 21 -3.004 -4.617 -7.340 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.713 -5.362 -6.654 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.634 -3.418 -5.629 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.349 -2.701 -7.202 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -7.376 -4.282 -5.624 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.714 -0.833 -7.494 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.563 -3.174 -5.522 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.899 0.280 -7.384 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.585 -1.088 -5.609 1.00 15.00 H new ATOM 330 N PHE A 22 -4.889 -4.425 -9.666 1.00 15.00 N ATOM 331 CA PHE A 22 -5.342 -4.301 -11.044 1.00 15.00 C ATOM 332 C PHE A 22 -5.523 -5.673 -11.689 1.00 15.00 C ATOM 333 O PHE A 22 -6.417 -5.869 -12.512 1.00 15.00 O ATOM 334 CB PHE A 22 -4.334 -3.474 -11.841 1.00 15.00 C ATOM 335 CG PHE A 22 -4.712 -3.268 -13.279 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.007 -2.925 -13.629 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.765 -3.412 -14.280 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.352 -2.729 -14.953 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.105 -3.218 -15.606 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.400 -2.877 -15.943 1.00 15.00 C ATOM 0 H PHE A 22 -3.878 -4.356 -9.551 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.309 -3.799 -11.047 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.220 -2.501 -11.363 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.362 -3.966 -11.799 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.756 -2.809 -12.859 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.751 -3.679 -14.022 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.365 -2.460 -15.213 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.358 -3.333 -16.378 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.668 -2.726 -16.978 1.00 15.00 H new ATOM 350 N TYR A 23 -4.667 -6.616 -11.309 1.00 15.00 N ATOM 351 CA TYR A 23 -4.729 -7.969 -11.850 1.00 15.00 C ATOM 352 C TYR A 23 -5.820 -8.788 -11.166 1.00 15.00 C ATOM 353 O TYR A 23 -6.789 -9.194 -11.801 1.00 15.00 O ATOM 354 CB TYR A 23 -3.378 -8.666 -11.687 1.00 15.00 C ATOM 355 CG TYR A 23 -2.382 -8.321 -12.772 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.268 -7.021 -13.249 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.558 -9.296 -13.320 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.360 -6.703 -14.241 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.647 -8.985 -14.312 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.552 -7.687 -14.768 1.00 15.00 C ATOM 361 OH TYR A 23 0.354 -7.375 -15.756 1.00 15.00 O ATOM 0 H TYR A 23 -3.922 -6.468 -10.628 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.971 -7.895 -12.910 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.955 -8.398 -10.719 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.534 -9.745 -11.679 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.899 -6.247 -12.838 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.630 -10.313 -12.965 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.284 -5.688 -14.602 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.013 -9.754 -14.728 1.00 15.00 H new ATOM 0 HH TYR A 23 0.845 -8.182 -16.016 1.00 15.00 H new ATOM 371 N SER A 24 -5.658 -9.013 -9.861 1.00 15.00 N ATOM 372 CA SER A 24 -6.629 -9.756 -9.061 1.00 15.00 C ATOM 373 C SER A 24 -8.037 -9.410 -9.496 1.00 15.00 C ATOM 374 O SER A 24 -8.941 -10.246 -9.516 1.00 15.00 O ATOM 375 CB SER A 24 -6.448 -9.442 -7.575 1.00 15.00 C ATOM 376 OG SER A 24 -5.170 -9.847 -7.119 1.00 15.00 O ATOM 0 H SER A 24 -4.851 -8.685 -9.331 1.00 15.00 H new ATOM 0 HA SER A 24 -6.462 -10.822 -9.216 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.574 -8.372 -7.408 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.221 -9.948 -6.997 1.00 15.00 H new ATOM 0 HG SER A 24 -4.489 -9.237 -7.472 1.00 15.00 H new ATOM 382 N HIS A 25 -8.193 -8.136 -9.805 1.00 15.00 N ATOM 383 CA HIS A 25 -9.455 -7.570 -10.208 1.00 15.00 C ATOM 384 C HIS A 25 -9.444 -7.165 -11.677 1.00 15.00 C ATOM 385 O HIS A 25 -10.070 -6.179 -12.063 1.00 15.00 O ATOM 386 CB HIS A 25 -9.700 -6.357 -9.335 1.00 15.00 C ATOM 387 CG HIS A 25 -10.089 -6.712 -7.938 1.00 15.00 C ATOM 388 ND1 HIS A 25 -11.182 -7.493 -7.639 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.505 -6.413 -6.755 1.00 15.00 C ATOM 390 CE1 HIS A 25 -11.255 -7.661 -6.333 1.00 15.00 C ATOM 391 NE2 HIS A 25 -10.250 -7.015 -5.772 1.00 15.00 N ATOM 0 H HIS A 25 -7.430 -7.459 -9.781 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.247 -8.310 -10.090 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.798 -5.746 -9.311 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.486 -5.748 -9.781 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.619 -5.813 -6.611 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -12.009 -8.231 -5.811 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -10.058 -6.970 -4.771 1.00 15.00 H new ATOM 400 N LEU A 26 -8.724 -7.927 -12.485 1.00 15.00 N ATOM 401 CA LEU A 26 -8.615 -7.650 -13.910 1.00 15.00 C ATOM 402 C LEU A 26 -9.956 -7.838 -14.618 1.00 15.00 C ATOM 403 O LEU A 26 -10.156 -7.336 -15.724 1.00 15.00 O ATOM 404 CB LEU A 26 -7.546 -8.553 -14.528 1.00 15.00 C ATOM 405 CG LEU A 26 -7.515 -8.594 -16.057 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.563 -7.185 -16.635 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.273 -9.328 -16.531 1.00 15.00 C ATOM 0 H LEU A 26 -8.203 -8.748 -12.176 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.322 -6.608 -14.039 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.569 -8.225 -14.172 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.696 -9.568 -14.159 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.395 -9.132 -16.411 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.540 -7.237 -17.724 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.481 -6.691 -16.315 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.703 -6.617 -16.281 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.259 -9.353 -17.621 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.384 -8.812 -16.168 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -6.283 -10.347 -16.145 1.00 15.00 H new ATOM 419 N SER A 27 -10.875 -8.553 -13.975 1.00 15.00 N ATOM 420 CA SER A 27 -12.193 -8.786 -14.552 1.00 15.00 C ATOM 421 C SER A 27 -12.975 -7.480 -14.654 1.00 15.00 C ATOM 422 O SER A 27 -13.846 -7.329 -15.511 1.00 15.00 O ATOM 423 CB SER A 27 -12.974 -9.795 -13.706 1.00 15.00 C ATOM 424 OG SER A 27 -12.836 -11.107 -14.222 1.00 15.00 O ATOM 0 H SER A 27 -10.732 -8.979 -13.059 1.00 15.00 H new ATOM 0 HA SER A 27 -12.058 -9.192 -15.555 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.616 -9.766 -12.677 1.00 15.00 H new ATOM 0 HB3 SER A 27 -14.028 -9.518 -13.685 1.00 15.00 H new ATOM 0 HG SER A 27 -13.342 -11.733 -13.663 1.00 15.00 H new ATOM 430 N ASN A 28 -12.653 -6.538 -13.773 1.00 15.00 N ATOM 431 CA ASN A 28 -13.316 -5.238 -13.755 1.00 15.00 C ATOM 432 C ASN A 28 -12.666 -4.322 -12.720 1.00 15.00 C ATOM 433 O ASN A 28 -13.300 -3.927 -11.741 1.00 15.00 O ATOM 434 CB ASN A 28 -14.805 -5.406 -13.449 1.00 15.00 C ATOM 435 CG ASN A 28 -15.047 -6.089 -12.118 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.195 -5.433 -11.087 1.00 15.00 O ATOM 437 ND2 ASN A 28 -15.090 -7.418 -12.133 1.00 15.00 N ATOM 0 H ASN A 28 -11.934 -6.651 -13.059 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.209 -4.782 -14.739 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.285 -4.427 -13.445 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.273 -5.987 -14.243 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -15.251 -7.933 -11.267 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -14.962 -7.923 -13.010 1.00 15.00 H new ATOM 444 N PRO A 29 -11.382 -3.979 -12.921 1.00 15.00 N ATOM 445 CA PRO A 29 -10.638 -3.117 -12.005 1.00 15.00 C ATOM 446 C PRO A 29 -10.852 -1.635 -12.285 1.00 15.00 C ATOM 447 O PRO A 29 -10.330 -1.097 -13.260 1.00 15.00 O ATOM 448 CB PRO A 29 -9.192 -3.506 -12.289 1.00 15.00 C ATOM 449 CG PRO A 29 -9.181 -3.860 -13.738 1.00 15.00 C ATOM 450 CD PRO A 29 -10.548 -4.414 -14.059 1.00 15.00 C ATOM 0 HA PRO A 29 -10.949 -3.250 -10.969 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.510 -2.683 -12.076 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.878 -4.348 -11.672 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -8.965 -2.983 -14.349 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.405 -4.596 -13.951 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -10.926 -4.023 -15.004 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.528 -5.500 -14.148 1.00 15.00 H new ATOM 458 N TYR A 30 -11.617 -0.980 -11.420 1.00 15.00 N ATOM 459 CA TYR A 30 -11.894 0.443 -11.572 1.00 15.00 C ATOM 460 C TYR A 30 -11.733 1.169 -10.238 1.00 15.00 C ATOM 461 O TYR A 30 -12.682 1.275 -9.461 1.00 15.00 O ATOM 462 CB TYR A 30 -13.307 0.653 -12.119 1.00 15.00 C ATOM 463 CG TYR A 30 -13.534 0.004 -13.467 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.533 -0.008 -14.431 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.747 -0.601 -13.773 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.735 -0.603 -15.661 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.957 -1.197 -15.002 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.947 -1.195 -15.943 1.00 15.00 C ATOM 469 OH TYR A 30 -14.153 -1.790 -17.166 1.00 15.00 O ATOM 0 H TYR A 30 -12.056 -1.411 -10.607 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.177 0.858 -12.280 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.028 0.253 -11.406 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.501 1.722 -12.202 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.582 0.455 -14.215 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.539 -0.605 -13.038 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.946 -0.604 -16.399 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.906 -1.662 -15.225 1.00 15.00 H new ATOM 0 HH TYR A 30 -15.060 -2.160 -17.201 1.00 15.00 H new ATOM 479 N PRO A 31 -10.520 1.678 -9.951 1.00 15.00 N ATOM 480 CA PRO A 31 -10.238 2.391 -8.701 1.00 15.00 C ATOM 481 C PRO A 31 -11.072 3.658 -8.555 1.00 15.00 C ATOM 482 O PRO A 31 -10.722 4.710 -9.093 1.00 15.00 O ATOM 483 CB PRO A 31 -8.749 2.741 -8.804 1.00 15.00 C ATOM 484 CG PRO A 31 -8.429 2.655 -10.257 1.00 15.00 C ATOM 485 CD PRO A 31 -9.331 1.595 -10.817 1.00 15.00 C ATOM 0 HA PRO A 31 -10.483 1.784 -7.829 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.551 3.740 -8.415 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.140 2.047 -8.225 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.598 3.612 -10.751 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.381 2.397 -10.411 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.578 1.786 -11.861 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -8.869 0.609 -10.774 1.00 15.00 H new ATOM 493 N SER A 32 -12.174 3.552 -7.821 1.00 15.00 N ATOM 494 CA SER A 32 -13.055 4.691 -7.601 1.00 15.00 C ATOM 495 C SER A 32 -12.360 5.755 -6.757 1.00 15.00 C ATOM 496 O SER A 32 -11.141 5.727 -6.588 1.00 15.00 O ATOM 497 CB SER A 32 -14.347 4.237 -6.916 1.00 15.00 C ATOM 498 OG SER A 32 -15.487 4.656 -7.648 1.00 15.00 O ATOM 0 H SER A 32 -12.478 2.690 -7.369 1.00 15.00 H new ATOM 0 HA SER A 32 -13.302 5.125 -8.570 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.350 3.151 -6.822 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.389 4.645 -5.906 1.00 15.00 H new ATOM 0 HG SER A 32 -16.299 4.352 -7.191 1.00 15.00 H new ATOM 504 N GLU A 33 -13.141 6.692 -6.230 1.00 15.00 N ATOM 505 CA GLU A 33 -12.597 7.762 -5.405 1.00 15.00 C ATOM 506 C GLU A 33 -11.917 7.200 -4.161 1.00 15.00 C ATOM 507 O GLU A 33 -10.896 7.716 -3.714 1.00 15.00 O ATOM 508 CB GLU A 33 -13.703 8.736 -5.000 1.00 15.00 C ATOM 509 CG GLU A 33 -14.488 9.288 -6.179 1.00 15.00 C ATOM 510 CD GLU A 33 -15.766 8.515 -6.441 1.00 15.00 C ATOM 511 OE1 GLU A 33 -16.272 7.866 -5.501 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.260 8.557 -7.588 1.00 15.00 O ATOM 0 H GLU A 33 -14.152 6.731 -6.360 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.851 8.296 -5.994 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -14.390 8.231 -4.321 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.261 9.565 -4.448 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.732 10.334 -5.991 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -13.863 9.262 -7.071 1.00 15.00 H new ATOM 519 N GLU A 34 -12.493 6.138 -3.605 1.00 15.00 N ATOM 520 CA GLU A 34 -11.943 5.508 -2.411 1.00 15.00 C ATOM 521 C GLU A 34 -10.646 4.766 -2.726 1.00 15.00 C ATOM 522 O GLU A 34 -9.642 4.929 -2.035 1.00 15.00 O ATOM 523 CB GLU A 34 -12.962 4.539 -1.806 1.00 15.00 C ATOM 524 CG GLU A 34 -12.898 4.456 -0.290 1.00 15.00 C ATOM 525 CD GLU A 34 -14.000 3.595 0.293 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.163 3.750 -0.135 1.00 15.00 O ATOM 527 OE2 GLU A 34 -13.700 2.765 1.178 1.00 15.00 O ATOM 0 H GLU A 34 -13.340 5.697 -3.963 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.721 6.294 -1.689 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -13.964 4.848 -2.102 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -12.798 3.545 -2.223 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -11.930 4.052 0.008 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.967 5.460 0.128 1.00 15.00 H new ATOM 534 N ALA A 35 -10.682 3.945 -3.771 1.00 15.00 N ATOM 535 CA ALA A 35 -9.516 3.170 -4.178 1.00 15.00 C ATOM 536 C ALA A 35 -8.327 4.072 -4.491 1.00 15.00 C ATOM 537 O ALA A 35 -7.242 3.896 -3.938 1.00 15.00 O ATOM 538 CB ALA A 35 -9.855 2.304 -5.383 1.00 15.00 C ATOM 0 H ALA A 35 -11.508 3.799 -4.352 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.234 2.527 -3.345 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -8.976 1.730 -5.677 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -10.664 1.621 -5.124 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.167 2.940 -6.212 1.00 15.00 H new ATOM 544 N LYS A 36 -8.535 5.038 -5.381 1.00 15.00 N ATOM 545 CA LYS A 36 -7.472 5.961 -5.764 1.00 15.00 C ATOM 546 C LYS A 36 -6.911 6.674 -4.540 1.00 15.00 C ATOM 547 O LYS A 36 -5.698 6.805 -4.388 1.00 15.00 O ATOM 548 CB LYS A 36 -7.991 6.978 -6.787 1.00 15.00 C ATOM 549 CG LYS A 36 -9.131 7.844 -6.274 1.00 15.00 C ATOM 550 CD LYS A 36 -8.626 9.181 -5.751 1.00 15.00 C ATOM 551 CE LYS A 36 -9.774 10.089 -5.343 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.315 11.478 -5.065 1.00 15.00 N ATOM 0 H LYS A 36 -9.426 5.202 -5.849 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.667 5.387 -6.223 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.167 7.623 -7.093 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.325 6.445 -7.677 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.849 8.014 -7.076 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.660 7.318 -5.479 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.971 9.014 -4.896 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -8.028 9.671 -6.520 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -10.522 10.106 -6.136 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -10.259 9.683 -4.455 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.100 12.029 -4.661 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -8.525 11.454 -4.389 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.999 11.923 -5.950 1.00 15.00 H new ATOM 566 N GLU A 37 -7.800 7.118 -3.661 1.00 15.00 N ATOM 567 CA GLU A 37 -7.384 7.802 -2.446 1.00 15.00 C ATOM 568 C GLU A 37 -6.638 6.841 -1.528 1.00 15.00 C ATOM 569 O GLU A 37 -5.582 7.174 -0.992 1.00 15.00 O ATOM 570 CB GLU A 37 -8.597 8.384 -1.717 1.00 15.00 C ATOM 571 CG GLU A 37 -8.729 9.891 -1.862 1.00 15.00 C ATOM 572 CD GLU A 37 -9.568 10.511 -0.762 1.00 15.00 C ATOM 573 OE1 GLU A 37 -9.773 9.845 0.275 1.00 15.00 O ATOM 574 OE2 GLU A 37 -10.022 11.661 -0.938 1.00 15.00 O ATOM 0 H GLU A 37 -8.809 7.017 -3.767 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.716 8.618 -2.722 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.501 7.910 -2.099 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.528 8.134 -0.658 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.736 10.341 -1.854 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.176 10.122 -2.829 1.00 15.00 H new ATOM 581 N GLU A 38 -7.193 5.643 -1.358 1.00 15.00 N ATOM 582 CA GLU A 38 -6.581 4.628 -0.508 1.00 15.00 C ATOM 583 C GLU A 38 -5.129 4.394 -0.907 1.00 15.00 C ATOM 584 O GLU A 38 -4.220 4.543 -0.091 1.00 15.00 O ATOM 585 CB GLU A 38 -7.366 3.317 -0.595 1.00 15.00 C ATOM 586 CG GLU A 38 -8.451 3.184 0.461 1.00 15.00 C ATOM 587 CD GLU A 38 -8.393 1.858 1.193 1.00 15.00 C ATOM 588 OE1 GLU A 38 -9.030 0.892 0.722 1.00 15.00 O ATOM 589 OE2 GLU A 38 -7.713 1.785 2.237 1.00 15.00 O ATOM 0 H GLU A 38 -8.066 5.353 -1.798 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.604 4.987 0.521 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -7.821 3.241 -1.583 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -6.673 2.481 -0.498 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.354 3.997 1.181 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.427 3.292 -0.011 1.00 15.00 H new ATOM 596 N LEU A 39 -4.913 4.036 -2.170 1.00 15.00 N ATOM 597 CA LEU A 39 -3.565 3.797 -2.669 1.00 15.00 C ATOM 598 C LEU A 39 -2.711 5.046 -2.507 1.00 15.00 C ATOM 599 O LEU A 39 -1.543 4.969 -2.126 1.00 15.00 O ATOM 600 CB LEU A 39 -3.605 3.387 -4.140 1.00 15.00 C ATOM 601 CG LEU A 39 -4.563 2.239 -4.464 1.00 15.00 C ATOM 602 CD1 LEU A 39 -4.656 2.027 -5.967 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.114 0.963 -3.768 1.00 15.00 C ATOM 0 H LEU A 39 -5.651 3.906 -2.862 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.124 2.987 -2.088 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -3.887 4.255 -4.736 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.600 3.100 -4.449 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.555 2.502 -4.096 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.342 1.206 -6.177 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.023 2.937 -6.441 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -3.669 1.785 -6.362 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -4.805 0.155 -4.008 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.113 0.697 -4.107 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.102 1.122 -2.690 1.00 15.00 H new ATOM 615 N ALA A 40 -3.306 6.198 -2.799 1.00 15.00 N ATOM 616 CA ALA A 40 -2.605 7.470 -2.686 1.00 15.00 C ATOM 617 C ALA A 40 -1.929 7.611 -1.323 1.00 15.00 C ATOM 618 O ALA A 40 -0.803 8.103 -1.226 1.00 15.00 O ATOM 619 CB ALA A 40 -3.567 8.626 -2.923 1.00 15.00 C ATOM 0 H ALA A 40 -4.272 6.276 -3.116 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.828 7.495 -3.450 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -3.030 9.570 -2.835 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.996 8.544 -3.922 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.365 8.593 -2.182 1.00 15.00 H new ATOM 625 N LYS A 41 -2.622 7.175 -0.272 1.00 15.00 N ATOM 626 CA LYS A 41 -2.087 7.252 1.085 1.00 15.00 C ATOM 627 C LYS A 41 -0.909 6.301 1.264 1.00 15.00 C ATOM 628 O LYS A 41 0.205 6.729 1.565 1.00 15.00 O ATOM 629 CB LYS A 41 -3.175 6.929 2.115 1.00 15.00 C ATOM 630 CG LYS A 41 -4.487 7.667 1.888 1.00 15.00 C ATOM 631 CD LYS A 41 -4.261 9.126 1.517 1.00 15.00 C ATOM 632 CE LYS A 41 -3.531 9.877 2.619 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.301 11.064 3.085 1.00 15.00 N ATOM 0 H LYS A 41 -3.554 6.765 -0.335 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.738 8.272 1.245 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.367 5.856 2.100 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -2.802 7.172 3.110 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.049 7.174 1.095 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.095 7.612 2.791 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.684 9.182 0.594 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -5.220 9.606 1.323 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.354 9.206 3.460 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.555 10.197 2.255 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -3.770 11.549 3.836 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -4.449 11.716 2.289 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.223 10.756 3.456 1.00 15.00 H new ATOM 647 N LYS A 42 -1.159 5.005 1.076 1.00 15.00 N ATOM 648 CA LYS A 42 -0.115 3.994 1.213 1.00 15.00 C ATOM 649 C LYS A 42 1.149 4.421 0.476 1.00 15.00 C ATOM 650 O LYS A 42 2.223 4.532 1.067 1.00 15.00 O ATOM 651 CB LYS A 42 -0.604 2.653 0.663 1.00 15.00 C ATOM 652 CG LYS A 42 -0.973 1.649 1.743 1.00 15.00 C ATOM 653 CD LYS A 42 -2.358 1.068 1.514 1.00 15.00 C ATOM 654 CE LYS A 42 -3.024 0.676 2.822 1.00 15.00 C ATOM 655 NZ LYS A 42 -4.445 1.116 2.876 1.00 15.00 N ATOM 0 H LYS A 42 -2.076 4.632 0.829 1.00 15.00 H new ATOM 0 HA LYS A 42 0.117 3.885 2.272 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.473 2.826 0.028 1.00 15.00 H new ATOM 0 HB3 LYS A 42 0.173 2.224 0.031 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -0.238 0.844 1.759 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -0.937 2.133 2.719 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -2.978 1.798 0.994 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -2.284 0.194 0.867 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -2.974 -0.406 2.945 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -2.476 1.117 3.655 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -4.863 0.829 3.784 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -4.492 2.151 2.785 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -4.975 0.676 2.097 1.00 15.00 H new ATOM 669 N CYS A 43 1.002 4.664 -0.819 1.00 15.00 N ATOM 670 CA CYS A 43 2.117 5.087 -1.651 1.00 15.00 C ATOM 671 C CYS A 43 2.540 6.513 -1.308 1.00 15.00 C ATOM 672 O CYS A 43 3.673 6.915 -1.569 1.00 15.00 O ATOM 673 CB CYS A 43 1.729 4.997 -3.126 1.00 15.00 C ATOM 674 SG CYS A 43 0.885 3.463 -3.576 1.00 15.00 S ATOM 0 H CYS A 43 0.116 4.575 -1.317 1.00 15.00 H new ATOM 0 HA CYS A 43 2.961 4.424 -1.460 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.083 5.840 -3.373 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.628 5.096 -3.734 1.00 15.00 H new ATOM 0 HG CYS A 43 -0.343 3.502 -3.150 1.00 15.00 H new ATOM 680 N GLY A 44 1.618 7.274 -0.723 1.00 15.00 N ATOM 681 CA GLY A 44 1.913 8.646 -0.355 1.00 15.00 C ATOM 682 C GLY A 44 2.287 9.498 -1.551 1.00 15.00 C ATOM 683 O GLY A 44 2.978 10.507 -1.410 1.00 15.00 O ATOM 0 H GLY A 44 0.673 6.964 -0.498 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.045 9.081 0.140 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.730 8.658 0.366 1.00 15.00 H new ATOM 687 N ILE A 45 1.835 9.090 -2.732 1.00 15.00 N ATOM 688 CA ILE A 45 2.133 9.820 -3.956 1.00 15.00 C ATOM 689 C ILE A 45 0.983 10.750 -4.355 1.00 15.00 C ATOM 690 O ILE A 45 0.498 11.540 -3.544 1.00 15.00 O ATOM 691 CB ILE A 45 2.503 8.840 -5.105 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.469 7.712 -5.309 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.851 8.216 -4.811 1.00 15.00 C ATOM 694 CD1 ILE A 45 0.037 8.034 -4.928 1.00 15.00 C ATOM 0 H ILE A 45 1.261 8.258 -2.866 1.00 15.00 H new ATOM 0 HA ILE A 45 2.999 10.453 -3.764 1.00 15.00 H new ATOM 0 HB ILE A 45 2.523 9.427 -6.023 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.486 7.419 -6.359 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.790 6.845 -4.731 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.116 7.528 -5.613 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.606 8.999 -4.740 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.802 7.672 -3.868 1.00 15.00 H new ATOM 0 HD11 ILE A 45 -0.594 7.165 -5.116 1.00 15.00 H new ATOM 0 HD12 ILE A 45 -0.009 8.293 -3.870 1.00 15.00 H new ATOM 0 HD13 ILE A 45 -0.318 8.875 -5.523 1.00 15.00 H new ATOM 706 N THR A 46 0.538 10.622 -5.588 1.00 15.00 N ATOM 707 CA THR A 46 -0.558 11.384 -6.120 1.00 15.00 C ATOM 708 C THR A 46 -1.332 10.443 -6.991 1.00 15.00 C ATOM 709 O THR A 46 -0.755 9.684 -7.765 1.00 15.00 O ATOM 710 CB THR A 46 -0.095 12.587 -6.928 1.00 15.00 C ATOM 711 OG1 THR A 46 0.780 12.190 -7.968 1.00 15.00 O ATOM 712 CG2 THR A 46 0.613 13.635 -6.099 1.00 15.00 C ATOM 0 H THR A 46 0.942 9.968 -6.259 1.00 15.00 H new ATOM 0 HA THR A 46 -1.161 11.787 -5.306 1.00 15.00 H new ATOM 0 HB THR A 46 -1.007 13.028 -7.330 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.064 12.979 -8.476 1.00 15.00 H new ATOM 0 HG21 THR A 46 0.915 14.463 -6.740 1.00 15.00 H new ATOM 0 HG22 THR A 46 -0.060 14.002 -5.325 1.00 15.00 H new ATOM 0 HG23 THR A 46 1.496 13.196 -5.634 1.00 15.00 H new ATOM 720 N VAL A 47 -2.616 10.434 -6.819 1.00 15.00 N ATOM 721 CA VAL A 47 -3.444 9.530 -7.533 1.00 15.00 C ATOM 722 C VAL A 47 -3.176 9.496 -9.010 1.00 15.00 C ATOM 723 O VAL A 47 -3.316 8.451 -9.621 1.00 15.00 O ATOM 724 CB VAL A 47 -4.896 9.801 -7.207 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.792 9.720 -8.420 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.251 8.798 -6.170 1.00 15.00 C ATOM 0 H VAL A 47 -3.114 11.054 -6.180 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.193 8.524 -7.197 1.00 15.00 H new ATOM 0 HB VAL A 47 -5.039 10.820 -6.847 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.822 9.923 -8.126 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -5.473 10.456 -9.158 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.729 8.722 -8.853 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.293 8.929 -5.879 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.109 7.794 -6.571 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.611 8.934 -5.298 1.00 15.00 H new ATOM 736 N SER A 48 -2.753 10.591 -9.593 1.00 15.00 N ATOM 737 CA SER A 48 -2.449 10.548 -11.011 1.00 15.00 C ATOM 738 C SER A 48 -1.398 9.469 -11.243 1.00 15.00 C ATOM 739 O SER A 48 -1.405 8.794 -12.271 1.00 15.00 O ATOM 740 CB SER A 48 -1.973 11.907 -11.529 1.00 15.00 C ATOM 741 OG SER A 48 -3.062 12.800 -11.692 1.00 15.00 O ATOM 0 H SER A 48 -2.614 11.491 -9.135 1.00 15.00 H new ATOM 0 HA SER A 48 -3.355 10.308 -11.568 1.00 15.00 H new ATOM 0 HB2 SER A 48 -1.251 12.333 -10.833 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.459 11.777 -12.481 1.00 15.00 H new ATOM 0 HG SER A 48 -2.732 13.662 -12.022 1.00 15.00 H new ATOM 747 N GLN A 49 -0.541 9.255 -10.239 1.00 15.00 N ATOM 748 CA GLN A 49 0.450 8.191 -10.308 1.00 15.00 C ATOM 749 C GLN A 49 -0.320 6.885 -10.446 1.00 15.00 C ATOM 750 O GLN A 49 0.013 6.017 -11.252 1.00 15.00 O ATOM 751 CB GLN A 49 1.327 8.174 -9.048 1.00 15.00 C ATOM 752 CG GLN A 49 2.817 8.097 -9.339 1.00 15.00 C ATOM 753 CD GLN A 49 3.239 6.739 -9.868 1.00 15.00 C ATOM 754 OE1 GLN A 49 3.003 6.505 -11.153 1.00 15.00 O flip ATOM 755 NE2 GLN A 49 3.774 5.913 -9.129 1.00 15.00 N flip ATOM 0 H GLN A 49 -0.518 9.802 -9.379 1.00 15.00 H new ATOM 0 HA GLN A 49 1.120 8.341 -11.155 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.126 9.073 -8.465 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.042 7.322 -8.430 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.081 8.864 -10.067 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.373 8.317 -8.428 1.00 15.00 H new ATOM 0 HE21 GLN A 49 3.936 6.136 -8.147 1.00 15.00 H new ATOM 0 HE22 GLN A 49 4.056 5.005 -9.499 1.00 15.00 H new ATOM 764 N VAL A 50 -1.405 6.812 -9.677 1.00 15.00 N ATOM 765 CA VAL A 50 -2.321 5.691 -9.703 1.00 15.00 C ATOM 766 C VAL A 50 -3.260 5.884 -10.891 1.00 15.00 C ATOM 767 O VAL A 50 -3.275 5.086 -11.823 1.00 15.00 O ATOM 768 CB VAL A 50 -3.135 5.629 -8.387 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.286 4.636 -8.478 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.223 5.290 -7.217 1.00 15.00 C ATOM 0 H VAL A 50 -1.669 7.541 -9.014 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.769 4.756 -9.800 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.571 6.614 -8.221 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.831 4.623 -7.534 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.959 4.932 -9.282 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.892 3.640 -8.683 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.809 5.250 -6.299 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.753 4.322 -7.390 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.453 6.055 -7.123 1.00 15.00 H new ATOM 780 N SER A 51 -4.018 6.984 -10.854 1.00 15.00 N ATOM 781 CA SER A 51 -4.947 7.333 -11.925 1.00 15.00 C ATOM 782 C SER A 51 -4.385 6.973 -13.301 1.00 15.00 C ATOM 783 O SER A 51 -5.079 6.388 -14.133 1.00 15.00 O ATOM 784 CB SER A 51 -5.270 8.827 -11.877 1.00 15.00 C ATOM 785 OG SER A 51 -6.654 9.057 -12.073 1.00 15.00 O ATOM 0 H SER A 51 -4.003 7.652 -10.084 1.00 15.00 H new ATOM 0 HA SER A 51 -5.858 6.755 -11.770 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.963 9.238 -10.915 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.699 9.350 -12.644 1.00 15.00 H new ATOM 0 HG SER A 51 -6.834 10.020 -12.036 1.00 15.00 H new ATOM 791 N ASN A 52 -3.128 7.334 -13.532 1.00 15.00 N ATOM 792 CA ASN A 52 -2.470 7.057 -14.809 1.00 15.00 C ATOM 793 C ASN A 52 -2.047 5.592 -14.934 1.00 15.00 C ATOM 794 O ASN A 52 -2.274 4.960 -15.963 1.00 15.00 O ATOM 795 CB ASN A 52 -1.249 7.961 -14.993 1.00 15.00 C ATOM 796 CG ASN A 52 -1.631 9.393 -15.314 1.00 15.00 C ATOM 797 OD1 ASN A 52 -1.377 9.882 -16.414 1.00 15.00 O ATOM 798 ND2 ASN A 52 -2.246 10.073 -14.353 1.00 15.00 N ATOM 0 H ASN A 52 -2.542 7.819 -12.853 1.00 15.00 H new ATOM 0 HA ASN A 52 -3.199 7.264 -15.592 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.648 7.944 -14.084 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.626 7.566 -15.795 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -2.527 11.040 -14.513 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.437 9.628 -13.455 1.00 15.00 H new ATOM 805 N TRP A 53 -1.415 5.064 -13.888 1.00 15.00 N ATOM 806 CA TRP A 53 -0.937 3.680 -13.887 1.00 15.00 C ATOM 807 C TRP A 53 -1.973 2.707 -14.432 1.00 15.00 C ATOM 808 O TRP A 53 -1.655 1.833 -15.238 1.00 15.00 O ATOM 809 CB TRP A 53 -0.575 3.246 -12.470 1.00 15.00 C ATOM 810 CG TRP A 53 0.053 1.885 -12.414 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.381 1.591 -12.306 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.634 0.633 -12.466 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.562 0.228 -12.288 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.337 -0.383 -12.385 1.00 15.00 C ATOM 815 CE3 TRP A 53 -1.978 0.271 -12.574 1.00 15.00 C ATOM 816 CZ2 TRP A 53 0.002 -1.735 -12.408 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.308 -1.069 -12.596 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.323 -2.059 -12.513 1.00 15.00 C ATOM 0 H TRP A 53 -1.221 5.574 -13.027 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.061 3.656 -14.536 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.111 3.974 -12.037 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.474 3.250 -11.854 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.174 2.322 -12.244 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.460 -0.251 -12.215 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.747 1.027 -12.639 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.761 -2.500 -12.345 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.345 -1.358 -12.679 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.614 -3.099 -12.532 1.00 15.00 H new ATOM 829 N PHE A 54 -3.203 2.843 -13.964 1.00 15.00 N ATOM 830 CA PHE A 54 -4.272 1.951 -14.381 1.00 15.00 C ATOM 831 C PHE A 54 -4.660 2.210 -15.828 1.00 15.00 C ATOM 832 O PHE A 54 -4.752 1.284 -16.634 1.00 15.00 O ATOM 833 CB PHE A 54 -5.485 2.100 -13.460 1.00 15.00 C ATOM 834 CG PHE A 54 -5.189 1.746 -12.029 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.239 2.453 -11.315 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.852 0.705 -11.400 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.951 2.141 -10.007 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.569 0.381 -10.086 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.616 1.100 -9.387 1.00 15.00 C ATOM 0 H PHE A 54 -3.485 3.561 -13.297 1.00 15.00 H new ATOM 0 HA PHE A 54 -3.909 0.926 -14.308 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.844 3.128 -13.506 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.291 1.464 -13.826 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.713 3.266 -11.794 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.597 0.141 -11.941 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.208 2.708 -9.466 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -6.092 -0.433 -9.606 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.392 0.849 -8.361 1.00 15.00 H new ATOM 849 N GLY A 55 -4.877 3.476 -16.155 1.00 15.00 N ATOM 850 CA GLY A 55 -5.239 3.837 -17.512 1.00 15.00 C ATOM 851 C GLY A 55 -4.079 3.681 -18.479 1.00 15.00 C ATOM 852 O GLY A 55 -4.261 3.743 -19.695 1.00 15.00 O ATOM 0 H GLY A 55 -4.809 4.260 -15.506 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.070 3.214 -17.842 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.588 4.870 -17.530 1.00 15.00 H new ATOM 856 N ASN A 56 -2.885 3.469 -17.933 1.00 15.00 N ATOM 857 CA ASN A 56 -1.688 3.294 -18.735 1.00 15.00 C ATOM 858 C ASN A 56 -1.394 1.813 -18.912 1.00 15.00 C ATOM 859 O ASN A 56 -1.379 1.305 -20.024 1.00 15.00 O ATOM 860 CB ASN A 56 -0.503 4.002 -18.076 1.00 15.00 C ATOM 861 CG ASN A 56 0.810 3.718 -18.779 1.00 15.00 C ATOM 862 OD1 ASN A 56 1.402 2.570 -18.472 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 1.285 4.517 -19.584 1.00 15.00 N flip ATOM 0 H ASN A 56 -2.725 3.415 -16.927 1.00 15.00 H new ATOM 0 HA ASN A 56 -1.851 3.737 -19.718 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.683 5.077 -18.072 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.429 3.687 -17.035 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.794 5.387 -19.789 1.00 15.00 H new ATOM 0 HD22 ASN A 56 2.170 4.309 -20.047 1.00 15.00 H new ATOM 870 N LYS A 57 -1.176 1.118 -17.799 1.00 15.00 N ATOM 871 CA LYS A 57 -0.891 -0.312 -17.836 1.00 15.00 C ATOM 872 C LYS A 57 -1.929 -1.052 -18.672 1.00 15.00 C ATOM 873 O LYS A 57 -1.671 -2.147 -19.168 1.00 15.00 O ATOM 874 CB LYS A 57 -0.854 -0.884 -16.418 1.00 15.00 C ATOM 875 CG LYS A 57 0.148 -2.015 -16.243 1.00 15.00 C ATOM 876 CD LYS A 57 1.350 -1.574 -15.424 1.00 15.00 C ATOM 877 CE LYS A 57 2.465 -1.045 -16.313 1.00 15.00 C ATOM 878 NZ LYS A 57 3.227 -2.146 -16.963 1.00 15.00 N ATOM 0 H LYS A 57 -1.191 1.521 -16.862 1.00 15.00 H new ATOM 0 HA LYS A 57 0.086 -0.451 -18.299 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.612 -0.084 -15.719 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.848 -1.247 -16.155 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.337 -2.859 -15.753 1.00 15.00 H new ATOM 0 HG3 LYS A 57 0.481 -2.362 -17.221 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.047 -0.800 -14.719 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.719 -2.414 -14.836 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.041 -0.396 -17.079 1.00 15.00 H new ATOM 0 HE3 LYS A 57 3.145 -0.435 -15.718 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 3.977 -1.743 -17.560 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 3.653 -2.752 -16.233 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 2.584 -2.713 -17.551 1.00 15.00 H new