USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 278 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 12 THR OG1 : rot 180:sc= 0.0198 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 7 CYS SG : rot 155:sc= 1.11 USER MOD Set 2.2: A 9 ASN : amide:sc= 1.08 K(o=5.9,f=5.1) USER MOD Set 2.3: A 10 CYS SG : rot -58:sc= 0.951 USER MOD Set 2.4: A 28 CYS SG : rot -134:sc= 1.34 USER MOD Set 2.5: A 31 CYS SG : rot 88:sc= 1.37 USER MOD Single : A 5 THR OG1 : rot 30:sc= 0.686 USER MOD Single : A 6 CYS SG : rot 180:sc= 0.0565 USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -80:sc= -1.18 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.134! C(o=-0.13!,f=-10!) USER MOD Single : A 23 ASN : amide:sc= -0.0446 K(o=-0.045,f=-1.1) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.604 F(o=-3.1!,f=-0.6) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -6:sc= -3.87! USER MOD Single : A 36 LYS NZ :NH3+ 163:sc= -0.048 (180deg=-0.258) USER MOD Single : A 38 HIS :FLIP no HE2:sc= 0.588 F(o=-2.3!,f=0.59) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -2.937 -9.010 7.088 1.00 0.26 N ATOM 360 CA THR A 5 -4.320 -8.573 6.902 1.00 0.18 C ATOM 361 C THR A 5 -4.691 -8.541 5.418 1.00 0.14 C ATOM 362 O THR A 5 -3.980 -9.106 4.594 1.00 0.15 O ATOM 363 CB THR A 5 -4.485 -7.173 7.538 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.634 -7.094 8.684 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.924 -6.908 7.984 1.00 0.34 C ATOM 0 HA THR A 5 -4.992 -9.280 7.388 1.00 0.18 H new ATOM 0 HB THR A 5 -4.222 -6.428 6.787 1.00 0.25 H new ATOM 0 HG1 THR A 5 -2.852 -7.670 8.551 1.00 0.38 H new ATOM 0 HG21 THR A 5 -5.991 -5.913 8.424 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.589 -6.969 7.123 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.219 -7.653 8.723 1.00 0.34 H new ATOM 373 N CYS A 6 -5.835 -7.944 5.095 1.00 0.15 N ATOM 374 CA CYS A 6 -6.221 -7.698 3.708 1.00 0.14 C ATOM 375 C CYS A 6 -6.379 -6.213 3.434 1.00 0.13 C ATOM 376 O CYS A 6 -6.704 -5.438 4.333 1.00 0.15 O ATOM 377 CB CYS A 6 -7.522 -8.424 3.399 1.00 0.17 C ATOM 378 SG CYS A 6 -8.676 -8.498 4.791 1.00 0.86 S ATOM 0 H CYS A 6 -6.516 -7.619 5.781 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.429 -8.077 3.063 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -8.012 -7.928 2.561 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.291 -9.440 3.078 1.00 0.17 H new ATOM 0 HG CYS A 6 -9.752 -9.132 4.430 1.00 0.86 H new ATOM 384 N CYS A 7 -6.146 -5.819 2.186 1.00 0.12 N ATOM 385 CA CYS A 7 -6.155 -4.410 1.833 1.00 0.11 C ATOM 386 C CYS A 7 -7.577 -3.899 1.559 1.00 0.10 C ATOM 387 O CYS A 7 -8.280 -4.452 0.713 1.00 0.10 O ATOM 388 CB CYS A 7 -5.228 -4.153 0.639 1.00 0.14 C ATOM 389 SG CYS A 7 -4.996 -2.410 0.278 1.00 0.21 S ATOM 0 H CYS A 7 -5.951 -6.452 1.410 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.778 -3.848 2.687 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.257 -4.607 0.838 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.637 -4.648 -0.242 1.00 0.14 H new ATOM 0 HG CYS A 7 -3.857 -2.240 -0.326 1.00 0.21 H new ATOM 394 N ALA A 8 -7.974 -2.834 2.288 1.00 0.13 N ATOM 395 CA ALA A 8 -9.290 -2.167 2.168 1.00 0.17 C ATOM 396 C ALA A 8 -9.555 -1.569 0.786 1.00 0.21 C ATOM 397 O ALA A 8 -10.359 -0.647 0.639 1.00 0.31 O ATOM 398 CB ALA A 8 -9.409 -1.054 3.203 1.00 0.18 C ATOM 0 H ALA A 8 -7.375 -2.404 2.993 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.032 -2.948 2.335 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.381 -0.570 3.106 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.312 -1.476 4.203 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.620 -0.320 3.040 1.00 0.18 H new ATOM 404 N ASN A 9 -8.896 -2.095 -0.214 1.00 0.18 N ATOM 405 CA ASN A 9 -9.002 -1.562 -1.553 1.00 0.23 C ATOM 406 C ASN A 9 -8.651 -2.614 -2.585 1.00 0.24 C ATOM 407 O ASN A 9 -9.394 -2.821 -3.541 1.00 0.32 O ATOM 408 CB ASN A 9 -8.087 -0.350 -1.735 1.00 0.26 C ATOM 409 CG ASN A 9 -8.109 0.153 -3.170 1.00 0.38 C ATOM 410 OD1 ASN A 9 -9.169 0.277 -3.782 1.00 0.53 O ATOM 411 ND2 ASN A 9 -6.934 0.383 -3.741 1.00 0.57 N ATOM 0 H ASN A 9 -8.274 -2.899 -0.127 1.00 0.18 H new ATOM 0 HA ASN A 9 -10.037 -1.252 -1.698 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.401 0.449 -1.063 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -7.067 -0.617 -1.457 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -6.890 0.673 -4.718 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -6.075 0.270 -3.203 1.00 0.57 H new ATOM 418 N CYS A 10 -7.524 -3.294 -2.402 1.00 0.21 N ATOM 419 CA CYS A 10 -7.050 -4.175 -3.448 1.00 0.28 C ATOM 420 C CYS A 10 -6.893 -5.616 -2.937 1.00 0.22 C ATOM 421 O CYS A 10 -6.328 -6.467 -3.617 1.00 0.31 O ATOM 422 CB CYS A 10 -5.755 -3.599 -4.033 1.00 0.52 C ATOM 423 SG CYS A 10 -4.272 -3.920 -3.070 1.00 0.76 S ATOM 0 H CYS A 10 -6.942 -3.252 -1.565 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.787 -4.231 -4.249 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -5.614 -4.007 -5.034 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -5.872 -2.521 -4.142 1.00 0.52 H new ATOM 0 HG CYS A 10 -4.416 -3.430 -1.875 1.00 0.76 H new ATOM 428 N GLN A 11 -7.438 -5.855 -1.733 1.00 0.18 N ATOM 429 CA GLN A 11 -7.520 -7.173 -1.073 1.00 0.21 C ATOM 430 C GLN A 11 -6.300 -8.092 -1.239 1.00 0.26 C ATOM 431 O GLN A 11 -6.422 -9.308 -1.102 1.00 0.34 O ATOM 432 CB GLN A 11 -8.797 -7.875 -1.528 1.00 0.24 C ATOM 433 CG GLN A 11 -10.055 -7.262 -0.933 1.00 0.74 C ATOM 434 CD GLN A 11 -11.324 -7.996 -1.326 1.00 1.26 C ATOM 435 OE1 GLN A 11 -11.326 -8.602 -2.503 1.00 1.77 O flip ATOM 436 NE2 GLN A 11 -12.299 -8.012 -0.573 1.00 1.90 N flip ATOM 0 H GLN A 11 -7.849 -5.110 -1.170 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.536 -6.966 -0.003 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -8.859 -7.835 -2.615 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.746 -8.928 -1.250 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -9.969 -7.256 0.154 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -10.131 -6.223 -1.253 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -12.257 -7.532 0.326 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -13.148 -8.505 -0.849 1.00 1.90 H new ATOM 445 N THR A 12 -5.133 -7.532 -1.522 1.00 0.25 N ATOM 446 CA THR A 12 -3.905 -8.280 -1.399 1.00 0.26 C ATOM 447 C THR A 12 -3.668 -8.587 0.067 1.00 0.21 C ATOM 448 O THR A 12 -4.161 -7.879 0.951 1.00 0.19 O ATOM 449 CB THR A 12 -2.676 -7.527 -1.969 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.570 -8.432 -2.084 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.262 -6.361 -1.068 1.00 0.24 C ATOM 0 H THR A 12 -5.018 -6.568 -1.836 1.00 0.25 H new ATOM 0 HA THR A 12 -4.017 -9.193 -1.984 1.00 0.26 H new ATOM 0 HB THR A 12 -2.954 -7.131 -2.946 1.00 0.28 H new ATOM 0 HG1 THR A 12 -0.794 -7.956 -2.446 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.397 -5.857 -1.500 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.089 -5.655 -0.983 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.005 -6.739 -0.079 1.00 0.24 H new ATOM 459 N THR A 13 -2.940 -9.647 0.315 1.00 0.22 N ATOM 460 CA THR A 13 -2.592 -10.034 1.665 1.00 0.23 C ATOM 461 C THR A 13 -1.105 -10.271 1.749 1.00 0.26 C ATOM 462 O THR A 13 -0.579 -10.753 2.751 1.00 0.42 O ATOM 463 CB THR A 13 -3.375 -11.281 2.113 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.325 -12.288 1.093 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.822 -10.916 2.399 1.00 0.28 C ATOM 0 H THR A 13 -2.572 -10.266 -0.408 1.00 0.22 H new ATOM 0 HA THR A 13 -2.866 -9.225 2.343 1.00 0.23 H new ATOM 0 HB THR A 13 -2.918 -11.670 3.023 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.824 -13.078 1.388 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.366 -11.806 2.715 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.859 -10.168 3.191 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.281 -10.512 1.496 1.00 0.28 H new ATOM 473 N THR A 14 -0.439 -9.919 0.666 1.00 0.22 N ATOM 474 CA THR A 14 0.985 -9.983 0.587 1.00 0.26 C ATOM 475 C THR A 14 1.569 -8.588 0.745 1.00 0.23 C ATOM 476 O THR A 14 2.022 -7.973 -0.223 1.00 0.36 O ATOM 477 CB THR A 14 1.394 -10.562 -0.769 1.00 0.38 C ATOM 478 OG1 THR A 14 0.293 -11.286 -1.340 1.00 1.26 O ATOM 479 CG2 THR A 14 2.556 -11.496 -0.604 1.00 1.04 C ATOM 0 H THR A 14 -0.887 -9.579 -0.185 1.00 0.22 H new ATOM 0 HA THR A 14 1.364 -10.623 1.384 1.00 0.26 H new ATOM 0 HB THR A 14 1.679 -9.740 -1.426 1.00 0.38 H new ATOM 0 HG1 THR A 14 0.559 -11.654 -2.209 1.00 1.26 H new ATOM 0 HG21 THR A 14 2.838 -11.902 -1.576 1.00 1.04 H new ATOM 0 HG22 THR A 14 3.401 -10.954 -0.178 1.00 1.04 H new ATOM 0 HG23 THR A 14 2.275 -12.312 0.062 1.00 1.04 H new ATOM 487 N THR A 15 1.552 -8.087 1.962 1.00 0.17 N ATOM 488 CA THR A 15 1.991 -6.722 2.213 1.00 0.17 C ATOM 489 C THR A 15 2.580 -6.586 3.614 1.00 0.20 C ATOM 490 O THR A 15 2.015 -7.077 4.587 1.00 0.26 O ATOM 491 CB THR A 15 0.858 -5.682 2.016 1.00 0.20 C ATOM 492 OG1 THR A 15 0.273 -5.838 0.719 1.00 0.40 O ATOM 493 CG2 THR A 15 1.417 -4.280 2.142 1.00 0.29 C ATOM 0 H THR A 15 1.242 -8.596 2.790 1.00 0.17 H new ATOM 0 HA THR A 15 2.763 -6.509 1.474 1.00 0.17 H new ATOM 0 HB THR A 15 0.098 -5.842 2.781 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.841 -5.403 0.049 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.615 -3.555 2.002 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.855 -4.151 3.132 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.183 -4.124 1.383 1.00 0.29 H new ATOM 501 N THR A 16 3.723 -5.925 3.707 1.00 0.25 N ATOM 502 CA THR A 16 4.409 -5.762 4.978 1.00 0.31 C ATOM 503 C THR A 16 4.092 -4.398 5.597 1.00 0.25 C ATOM 504 O THR A 16 4.429 -4.127 6.748 1.00 0.30 O ATOM 505 CB THR A 16 5.930 -5.904 4.778 1.00 0.43 C ATOM 506 OG1 THR A 16 6.192 -7.021 3.918 1.00 0.51 O ATOM 507 CG2 THR A 16 6.647 -6.116 6.102 1.00 0.54 C ATOM 0 H THR A 16 4.196 -5.491 2.914 1.00 0.25 H new ATOM 0 HA THR A 16 4.060 -6.540 5.657 1.00 0.31 H new ATOM 0 HB THR A 16 6.302 -4.982 4.331 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.159 -7.113 3.787 1.00 0.51 H new ATOM 0 HG21 THR A 16 7.718 -6.212 5.924 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.463 -5.264 6.756 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.275 -7.024 6.576 1.00 0.54 H new ATOM 515 N LEU A 17 3.409 -3.554 4.837 1.00 0.21 N ATOM 516 CA LEU A 17 3.172 -2.167 5.266 1.00 0.21 C ATOM 517 C LEU A 17 1.680 -1.852 5.279 1.00 0.18 C ATOM 518 O LEU A 17 1.158 -1.236 4.349 1.00 0.29 O ATOM 519 CB LEU A 17 3.902 -1.200 4.326 1.00 0.35 C ATOM 520 CG LEU A 17 4.034 0.239 4.827 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.765 0.264 6.153 1.00 0.79 C ATOM 522 CD2 LEU A 17 4.780 1.086 3.812 1.00 0.76 C ATOM 0 H LEU A 17 3.010 -3.793 3.929 1.00 0.21 H new ATOM 0 HA LEU A 17 3.558 -2.048 6.279 1.00 0.21 H new ATOM 0 HB2 LEU A 17 4.901 -1.592 4.136 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.378 -1.186 3.370 1.00 0.35 H new ATOM 0 HG LEU A 17 3.034 0.652 4.963 1.00 0.45 H new ATOM 0 HD11 LEU A 17 4.853 1.293 6.500 1.00 0.79 H new ATOM 0 HD12 LEU A 17 4.209 -0.320 6.886 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.760 -0.163 6.028 1.00 0.79 H new ATOM 0 HD21 LEU A 17 4.866 2.107 4.183 1.00 0.76 H new ATOM 0 HD22 LEU A 17 5.776 0.672 3.655 1.00 0.76 H new ATOM 0 HD23 LEU A 17 4.235 1.088 2.868 1.00 0.76 H new ATOM 534 N TRP A 18 0.997 -2.286 6.329 1.00 0.13 N ATOM 535 CA TRP A 18 -0.426 -2.038 6.453 1.00 0.11 C ATOM 536 C TRP A 18 -0.712 -0.684 7.095 1.00 0.12 C ATOM 537 O TRP A 18 -0.768 -0.553 8.315 1.00 0.18 O ATOM 538 CB TRP A 18 -1.107 -3.146 7.256 1.00 0.11 C ATOM 539 CG TRP A 18 -0.973 -4.497 6.636 1.00 0.10 C ATOM 540 CD1 TRP A 18 -0.083 -5.464 6.978 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.763 -5.041 5.565 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.273 -6.562 6.203 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.290 -6.334 5.328 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.821 -4.567 4.787 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.828 -7.164 4.357 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.368 -5.388 3.819 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.878 -6.671 3.609 1.00 0.08 C ATOM 0 H TRP A 18 1.406 -2.809 7.103 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.835 -2.028 5.443 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.681 -3.171 8.259 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.165 -2.908 7.364 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.665 -5.373 7.752 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.265 -7.426 6.267 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.208 -3.570 4.940 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.440 -8.158 4.192 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.189 -5.027 3.217 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.326 -7.293 2.848 1.00 0.08 H new ATOM 558 N ARG A 19 -0.934 0.303 6.249 1.00 0.12 N ATOM 559 CA ARG A 19 -1.321 1.659 6.682 1.00 0.13 C ATOM 560 C ARG A 19 -2.836 1.731 6.854 1.00 0.13 C ATOM 561 O ARG A 19 -3.539 0.770 6.553 1.00 0.15 O ATOM 562 CB ARG A 19 -0.843 2.675 5.634 1.00 0.19 C ATOM 563 CG ARG A 19 0.025 2.035 4.555 1.00 0.28 C ATOM 564 CD ARG A 19 1.026 3.017 3.971 1.00 0.29 C ATOM 565 NE ARG A 19 2.019 3.409 4.970 1.00 0.61 N ATOM 566 CZ ARG A 19 1.914 4.491 5.734 1.00 1.00 C ATOM 567 NH1 ARG A 19 0.909 5.336 5.540 1.00 2.03 N ATOM 568 NH2 ARG A 19 2.827 4.739 6.666 1.00 1.09 N ATOM 0 H ARG A 19 -0.855 0.201 5.237 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.856 1.893 7.640 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.708 3.146 5.168 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.278 3.465 6.129 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.558 1.183 4.977 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.612 1.650 3.759 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.526 2.566 3.114 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.503 3.901 3.606 1.00 0.29 H new ATOM 0 HE ARG A 19 2.841 2.817 5.087 1.00 0.61 H new ATOM 0 HH11 ARG A 19 0.223 5.153 4.808 1.00 2.03 H new ATOM 0 HH12 ARG A 19 0.823 6.168 6.123 1.00 2.03 H new ATOM 0 HH21 ARG A 19 3.610 4.098 6.796 1.00 1.09 H new ATOM 0 HH22 ARG A 19 2.745 5.570 7.252 1.00 1.09 H new ATOM 582 N ARG A 20 -3.337 2.842 7.385 1.00 0.15 N ATOM 583 CA ARG A 20 -4.771 3.029 7.528 1.00 0.17 C ATOM 584 C ARG A 20 -5.309 3.984 6.476 1.00 0.19 C ATOM 585 O ARG A 20 -4.617 4.912 6.051 1.00 0.25 O ATOM 586 CB ARG A 20 -5.116 3.593 8.901 1.00 0.28 C ATOM 587 CG ARG A 20 -4.928 2.637 10.057 1.00 1.13 C ATOM 588 CD ARG A 20 -5.049 1.173 9.660 1.00 1.98 C ATOM 589 NE ARG A 20 -4.853 0.298 10.818 1.00 2.63 N ATOM 590 CZ ARG A 20 -3.784 -0.477 11.004 1.00 3.24 C ATOM 591 NH1 ARG A 20 -2.844 -0.562 10.070 1.00 3.59 N ATOM 592 NH2 ARG A 20 -3.659 -1.175 12.125 1.00 3.90 N ATOM 0 H ARG A 20 -2.772 3.622 7.721 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.229 2.048 7.404 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -4.502 4.476 9.078 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -6.155 3.924 8.889 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -3.947 2.805 10.501 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -5.668 2.859 10.826 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -6.031 0.991 9.224 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -4.311 0.938 8.893 1.00 1.98 H new ATOM 0 HE ARG A 20 -5.583 0.280 11.530 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -2.937 -0.032 9.203 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -2.029 -1.157 10.219 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -4.380 -1.119 12.844 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -2.842 -1.768 12.268 1.00 3.90 H new ATOM 606 N ASN A 21 -6.549 3.757 6.073 1.00 0.18 N ATOM 607 CA ASN A 21 -7.251 4.700 5.204 1.00 0.18 C ATOM 608 C ASN A 21 -8.053 5.680 6.073 1.00 0.17 C ATOM 609 O ASN A 21 -7.918 5.627 7.296 1.00 0.17 O ATOM 610 CB ASN A 21 -8.172 3.997 4.179 1.00 0.19 C ATOM 611 CG ASN A 21 -9.474 3.444 4.762 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.834 3.688 5.916 1.00 0.18 O ATOM 613 ND2 ASN A 21 -10.212 2.710 3.951 1.00 0.20 N ATOM 0 H ASN A 21 -7.092 2.933 6.330 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.505 5.240 4.621 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -8.416 4.704 3.386 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.620 3.178 3.717 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -11.102 2.331 4.274 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.893 2.522 3.001 1.00 0.20 H new ATOM 620 N ALA A 22 -8.944 6.495 5.471 1.00 0.19 N ATOM 621 CA ALA A 22 -9.597 7.608 6.177 1.00 0.24 C ATOM 622 C ALA A 22 -10.295 7.188 7.471 1.00 0.26 C ATOM 623 O ALA A 22 -10.389 7.979 8.412 1.00 0.36 O ATOM 624 CB ALA A 22 -10.607 8.291 5.271 1.00 0.29 C ATOM 0 H ALA A 22 -9.226 6.400 4.495 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.796 8.296 6.449 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -11.081 9.112 5.809 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -10.099 8.680 4.388 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.366 7.571 4.965 1.00 0.29 H new ATOM 630 N ASN A 23 -10.763 5.951 7.540 1.00 0.25 N ATOM 631 CA ASN A 23 -11.571 5.521 8.662 1.00 0.33 C ATOM 632 C ASN A 23 -10.791 4.503 9.464 1.00 0.24 C ATOM 633 O ASN A 23 -11.344 3.734 10.253 1.00 0.35 O ATOM 634 CB ASN A 23 -12.898 4.945 8.184 1.00 0.51 C ATOM 635 CG ASN A 23 -14.016 5.145 9.206 1.00 0.85 C ATOM 636 OD1 ASN A 23 -13.745 5.377 10.382 1.00 1.16 O ATOM 637 ND2 ASN A 23 -15.277 5.012 8.794 1.00 1.61 N ATOM 0 H ASN A 23 -10.596 5.233 6.835 1.00 0.25 H new ATOM 0 HA ASN A 23 -11.801 6.377 9.296 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.179 5.418 7.243 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.778 3.880 7.983 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -16.044 5.103 9.461 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -15.475 4.820 7.812 1.00 1.61 H new ATOM 644 N GLY A 24 -9.488 4.499 9.231 1.00 0.17 N ATOM 645 CA GLY A 24 -8.609 3.636 9.973 1.00 0.20 C ATOM 646 C GLY A 24 -8.613 2.218 9.455 1.00 0.18 C ATOM 647 O GLY A 24 -8.349 1.280 10.206 1.00 0.22 O ATOM 0 H GLY A 24 -9.026 5.084 8.535 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.594 4.032 9.929 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -8.906 3.636 11.022 1.00 0.20 H new ATOM 651 N ASP A 25 -8.909 2.048 8.173 1.00 0.15 N ATOM 652 CA ASP A 25 -8.978 0.704 7.606 1.00 0.16 C ATOM 653 C ASP A 25 -7.630 0.318 7.031 1.00 0.16 C ATOM 654 O ASP A 25 -6.912 1.147 6.481 1.00 0.26 O ATOM 655 CB ASP A 25 -10.051 0.563 6.524 1.00 0.20 C ATOM 656 CG ASP A 25 -10.809 -0.752 6.613 1.00 0.63 C ATOM 657 OD1 ASP A 25 -10.407 -1.723 5.940 1.00 1.27 O ATOM 658 OD2 ASP A 25 -11.806 -0.828 7.352 1.00 0.71 O ATOM 0 H ASP A 25 -9.102 2.805 7.517 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.253 0.035 8.421 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -10.756 1.390 6.608 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.583 0.642 5.543 1.00 0.20 H new ATOM 663 N PRO A 26 -7.281 -0.946 7.183 1.00 0.11 N ATOM 664 CA PRO A 26 -6.007 -1.502 6.730 1.00 0.10 C ATOM 665 C PRO A 26 -5.836 -1.440 5.209 1.00 0.08 C ATOM 666 O PRO A 26 -6.695 -1.894 4.459 1.00 0.11 O ATOM 667 CB PRO A 26 -6.058 -2.967 7.205 1.00 0.14 C ATOM 668 CG PRO A 26 -7.500 -3.246 7.476 1.00 0.21 C ATOM 669 CD PRO A 26 -8.127 -1.929 7.842 1.00 0.21 C ATOM 0 HA PRO A 26 -5.164 -0.938 7.129 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.664 -3.641 6.444 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.455 -3.111 8.101 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -7.984 -3.676 6.599 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.610 -3.967 8.286 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.158 -1.867 7.494 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.145 -1.781 8.922 1.00 0.21 H new ATOM 677 N VAL A 27 -4.705 -0.910 4.765 1.00 0.07 N ATOM 678 CA VAL A 27 -4.398 -0.840 3.328 1.00 0.08 C ATOM 679 C VAL A 27 -2.942 -1.212 3.113 1.00 0.10 C ATOM 680 O VAL A 27 -2.091 -0.940 3.959 1.00 0.11 O ATOM 681 CB VAL A 27 -4.659 0.542 2.634 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.076 0.664 2.101 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.394 1.726 3.537 1.00 0.12 C ATOM 0 H VAL A 27 -3.982 -0.521 5.370 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.092 -1.539 2.861 1.00 0.08 H new ATOM 0 HB VAL A 27 -3.949 0.564 1.807 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.205 1.639 1.630 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.257 -0.121 1.366 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.784 0.562 2.923 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.594 2.650 2.994 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -5.044 1.670 4.410 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.353 1.713 3.858 1.00 0.12 H new ATOM 693 N CYS A 28 -2.667 -1.842 1.983 1.00 0.12 N ATOM 694 CA CYS A 28 -1.326 -2.255 1.632 1.00 0.15 C ATOM 695 C CYS A 28 -0.493 -0.988 1.332 1.00 0.13 C ATOM 696 O CYS A 28 -1.077 0.093 1.204 1.00 0.15 O ATOM 697 CB CYS A 28 -1.451 -3.171 0.414 1.00 0.19 C ATOM 698 SG CYS A 28 -1.565 -2.287 -1.138 1.00 0.22 S ATOM 0 H CYS A 28 -3.371 -2.080 1.285 1.00 0.12 H new ATOM 0 HA CYS A 28 -0.823 -2.797 2.433 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.589 -3.837 0.381 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.334 -3.799 0.531 1.00 0.19 H new ATOM 0 HG CYS A 28 -2.516 -2.800 -1.861 1.00 0.22 H new ATOM 703 N ASN A 29 0.840 -1.101 1.201 1.00 0.13 N ATOM 704 CA ASN A 29 1.699 0.072 1.050 1.00 0.17 C ATOM 705 C ASN A 29 1.211 1.014 -0.038 1.00 0.15 C ATOM 706 O ASN A 29 0.992 2.173 0.247 1.00 0.16 O ATOM 707 CB ASN A 29 3.175 -0.369 0.823 1.00 0.27 C ATOM 708 CG ASN A 29 3.960 0.475 -0.174 1.00 0.70 C ATOM 709 OD1 ASN A 29 3.879 1.799 -0.091 1.00 1.52 O flip ATOM 710 ND2 ASN A 29 4.673 -0.077 -1.010 1.00 0.40 N flip ATOM 0 H ASN A 29 1.338 -1.991 1.197 1.00 0.13 H new ATOM 0 HA ASN A 29 1.651 0.642 1.978 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.695 -0.348 1.781 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.179 -1.404 0.481 1.00 0.27 H new ATOM 0 HD21 ASN A 29 4.716 -1.095 -1.051 1.00 0.40 H new ATOM 0 HD22 ASN A 29 5.221 0.483 -1.662 1.00 0.40 H new ATOM 717 N ALA A 30 1.046 0.539 -1.257 1.00 0.17 N ATOM 718 CA ALA A 30 0.609 1.422 -2.352 1.00 0.18 C ATOM 719 C ALA A 30 -0.657 2.206 -2.007 1.00 0.20 C ATOM 720 O ALA A 30 -0.696 3.422 -2.160 1.00 0.19 O ATOM 721 CB ALA A 30 0.382 0.665 -3.636 1.00 0.21 C ATOM 0 H ALA A 30 1.201 -0.433 -1.524 1.00 0.17 H new ATOM 0 HA ALA A 30 1.427 2.128 -2.493 1.00 0.18 H new ATOM 0 HB1 ALA A 30 0.061 1.357 -4.415 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.309 0.180 -3.941 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.389 -0.090 -3.482 1.00 0.21 H new ATOM 727 N CYS A 31 -1.682 1.512 -1.537 1.00 0.26 N ATOM 728 CA CYS A 31 -2.973 2.139 -1.269 1.00 0.30 C ATOM 729 C CYS A 31 -2.891 3.109 -0.087 1.00 0.32 C ATOM 730 O CYS A 31 -3.548 4.149 -0.090 1.00 0.41 O ATOM 731 CB CYS A 31 -4.028 1.063 -1.054 1.00 0.34 C ATOM 732 SG CYS A 31 -4.230 -0.089 -2.455 1.00 0.39 S ATOM 0 H CYS A 31 -1.648 0.513 -1.332 1.00 0.26 H new ATOM 0 HA CYS A 31 -3.263 2.735 -2.134 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.769 0.490 -0.164 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.985 1.545 -0.855 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.390 -1.074 -2.332 1.00 0.39 H new ATOM 737 N GLY A 32 -2.071 2.784 0.906 1.00 0.28 N ATOM 738 CA GLY A 32 -1.845 3.717 2.009 1.00 0.29 C ATOM 739 C GLY A 32 -0.843 4.802 1.668 1.00 0.30 C ATOM 740 O GLY A 32 -0.922 5.903 2.192 1.00 0.46 O ATOM 0 H GLY A 32 -1.561 1.903 0.973 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.792 4.179 2.287 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.492 3.164 2.879 1.00 0.29 H new ATOM 744 N LEU A 33 0.112 4.492 0.810 1.00 0.19 N ATOM 745 CA LEU A 33 1.105 5.474 0.389 1.00 0.16 C ATOM 746 C LEU A 33 0.425 6.495 -0.475 1.00 0.14 C ATOM 747 O LEU A 33 0.568 7.696 -0.259 1.00 0.15 O ATOM 748 CB LEU A 33 2.258 4.816 -0.390 1.00 0.16 C ATOM 749 CG LEU A 33 3.427 5.710 -0.789 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.755 5.002 -0.578 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.302 6.061 -2.249 1.00 0.54 C ATOM 0 H LEU A 33 0.224 3.570 0.389 1.00 0.19 H new ATOM 0 HA LEU A 33 1.535 5.943 1.274 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.649 3.997 0.213 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.845 4.375 -1.297 1.00 0.16 H new ATOM 0 HG LEU A 33 3.400 6.605 -0.168 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.570 5.663 -0.871 1.00 0.48 H new ATOM 0 HD12 LEU A 33 4.863 4.737 0.474 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.786 4.097 -1.185 1.00 0.48 H new ATOM 0 HD21 LEU A 33 4.135 6.700 -2.542 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.318 5.149 -2.845 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.363 6.588 -2.417 1.00 0.54 H new ATOM 763 N TYR A 34 -0.373 6.019 -1.423 1.00 0.14 N ATOM 764 CA TYR A 34 -0.925 6.892 -2.403 1.00 0.16 C ATOM 765 C TYR A 34 -1.968 7.799 -1.789 1.00 0.13 C ATOM 766 O TYR A 34 -1.998 9.003 -2.053 1.00 0.15 O ATOM 767 CB TYR A 34 -1.536 6.076 -3.531 1.00 0.24 C ATOM 768 CG TYR A 34 -2.110 6.885 -4.656 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.387 7.397 -4.560 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.366 7.158 -5.790 1.00 0.30 C ATOM 771 CE1 TYR A 34 -3.921 8.163 -5.568 1.00 0.32 C ATOM 772 CE2 TYR A 34 -1.891 7.923 -6.812 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.167 8.327 -6.769 1.00 0.36 C ATOM 774 OH TYR A 34 -3.702 9.188 -7.709 1.00 0.44 O ATOM 0 H TYR A 34 -0.640 5.039 -1.518 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.126 7.516 -2.803 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -0.772 5.411 -3.934 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.323 5.445 -3.118 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -3.977 7.193 -3.679 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.363 6.768 -5.877 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -4.888 8.630 -5.454 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.269 8.197 -7.651 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.110 9.230 -8.489 1.00 0.44 H new ATOM 784 N TYR A 35 -2.826 7.209 -0.977 1.00 0.14 N ATOM 785 CA TYR A 35 -3.869 7.959 -0.303 1.00 0.17 C ATOM 786 C TYR A 35 -3.287 9.052 0.580 1.00 0.16 C ATOM 787 O TYR A 35 -3.935 10.063 0.836 1.00 0.20 O ATOM 788 CB TYR A 35 -4.749 7.024 0.527 1.00 0.24 C ATOM 789 CG TYR A 35 -5.857 7.741 1.230 1.00 0.30 C ATOM 790 CD1 TYR A 35 -7.013 8.084 0.563 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.758 8.032 2.568 1.00 0.50 C ATOM 792 CE1 TYR A 35 -8.045 8.699 1.220 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.773 8.648 3.243 1.00 0.57 C ATOM 794 CZ TYR A 35 -7.875 9.143 2.486 1.00 0.45 C ATOM 795 OH TYR A 35 -8.957 9.597 3.237 1.00 0.57 O ATOM 0 H TYR A 35 -2.821 6.211 -0.768 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.481 8.436 -1.069 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.173 6.259 -0.124 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -4.131 6.510 1.263 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.106 7.865 -0.490 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.856 7.767 3.100 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -8.997 8.830 0.726 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.742 8.757 4.317 1.00 0.57 H new ATOM 0 HH TYR A 35 -9.759 9.622 2.674 1.00 0.57 H new ATOM 805 N LYS A 36 -2.059 8.872 1.026 1.00 0.15 N ATOM 806 CA LYS A 36 -1.441 9.862 1.879 1.00 0.21 C ATOM 807 C LYS A 36 -1.007 11.045 1.063 1.00 0.22 C ATOM 808 O LYS A 36 -1.113 12.196 1.488 1.00 0.32 O ATOM 809 CB LYS A 36 -0.242 9.285 2.599 1.00 0.28 C ATOM 810 CG LYS A 36 -0.577 8.830 4.005 1.00 0.38 C ATOM 811 CD LYS A 36 -1.771 7.889 4.058 1.00 0.50 C ATOM 812 CE LYS A 36 -2.208 7.612 5.490 1.00 0.84 C ATOM 813 NZ LYS A 36 -2.738 8.830 6.160 1.00 1.23 N ATOM 0 H LYS A 36 -1.478 8.061 0.815 1.00 0.15 H new ATOM 0 HA LYS A 36 -2.177 10.175 2.619 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.149 8.441 2.030 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.548 10.034 2.641 1.00 0.28 H new ATOM 0 HG2 LYS A 36 0.291 8.331 4.436 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.782 9.703 4.624 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -2.602 8.324 3.502 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -1.516 6.950 3.567 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -2.974 6.836 5.491 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -1.362 7.226 6.058 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -3.280 8.554 7.004 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -1.947 9.443 6.442 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -3.358 9.345 5.503 1.00 1.23 H new ATOM 827 N LEU A 37 -0.523 10.739 -0.115 1.00 0.20 N ATOM 828 CA LEU A 37 -0.015 11.746 -1.014 1.00 0.24 C ATOM 829 C LEU A 37 -1.162 12.524 -1.645 1.00 0.25 C ATOM 830 O LEU A 37 -1.075 13.732 -1.848 1.00 0.31 O ATOM 831 CB LEU A 37 0.807 11.092 -2.129 1.00 0.29 C ATOM 832 CG LEU A 37 1.703 9.934 -1.695 1.00 0.49 C ATOM 833 CD1 LEU A 37 2.267 9.211 -2.902 1.00 1.19 C ATOM 834 CD2 LEU A 37 2.838 10.418 -0.823 1.00 0.67 C ATOM 0 H LEU A 37 -0.470 9.787 -0.478 1.00 0.20 H new ATOM 0 HA LEU A 37 0.614 12.426 -0.440 1.00 0.24 H new ATOM 0 HB2 LEU A 37 0.122 10.731 -2.896 1.00 0.29 H new ATOM 0 HB3 LEU A 37 1.431 11.856 -2.593 1.00 0.29 H new ATOM 0 HG LEU A 37 1.088 9.244 -1.118 1.00 0.49 H new ATOM 0 HD11 LEU A 37 2.902 8.390 -2.570 1.00 1.19 H new ATOM 0 HD12 LEU A 37 1.449 8.816 -3.505 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.856 9.906 -3.500 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.458 9.571 -0.530 1.00 0.67 H new ATOM 0 HD22 LEU A 37 3.442 11.136 -1.378 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.433 10.897 0.069 1.00 0.67 H new ATOM 846 N HIS A 38 -2.235 11.814 -1.962 1.00 0.23 N ATOM 847 CA HIS A 38 -3.258 12.352 -2.848 1.00 0.28 C ATOM 848 C HIS A 38 -4.656 12.411 -2.240 1.00 0.30 C ATOM 849 O HIS A 38 -5.585 12.881 -2.894 1.00 0.37 O ATOM 850 CB HIS A 38 -3.277 11.524 -4.124 1.00 0.29 C ATOM 851 CG HIS A 38 -2.033 11.691 -4.942 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.213 10.777 -5.502 1.00 1.00 N flip ATOM 853 CD2 HIS A 38 -1.462 12.916 -5.201 1.00 1.02 C flip ATOM 854 CE1 HIS A 38 -0.170 11.456 -6.076 1.00 0.77 C flip ATOM 855 NE2 HIS A 38 -0.347 12.746 -5.880 1.00 0.69 N flip ATOM 0 H HIS A 38 -2.420 10.870 -1.622 1.00 0.23 H new ATOM 0 HA HIS A 38 -2.990 13.389 -3.047 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.399 10.472 -3.867 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -4.142 11.808 -4.724 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -1.345 9.766 -5.499 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -1.866 13.870 -4.895 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.660 11.007 -6.602 1.00 0.77 H new ATOM 864 N ASN A 39 -4.808 11.937 -1.005 1.00 0.26 N ATOM 865 CA ASN A 39 -6.114 11.927 -0.320 1.00 0.30 C ATOM 866 C ASN A 39 -7.118 11.039 -1.030 1.00 0.32 C ATOM 867 O ASN A 39 -8.328 11.185 -0.836 1.00 0.40 O ATOM 868 CB ASN A 39 -6.720 13.311 -0.254 1.00 0.39 C ATOM 869 CG ASN A 39 -5.812 14.337 0.440 1.00 1.01 C ATOM 870 OD1 ASN A 39 -4.859 13.955 1.121 1.00 1.57 O ATOM 871 ND2 ASN A 39 -6.116 15.641 0.344 1.00 1.87 N ATOM 0 H ASN A 39 -4.044 11.552 -0.450 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.914 11.548 0.682 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -6.938 13.654 -1.266 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.671 13.259 0.277 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -5.554 16.333 0.839 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -6.909 15.939 -0.224 1.00 1.87 H new ATOM 878 N VAL A 40 -6.632 10.126 -1.840 1.00 0.30 N ATOM 879 CA VAL A 40 -7.515 9.219 -2.559 1.00 0.38 C ATOM 880 C VAL A 40 -6.877 7.860 -2.692 1.00 0.37 C ATOM 881 O VAL A 40 -5.664 7.730 -2.558 1.00 0.30 O ATOM 882 CB VAL A 40 -7.939 9.710 -3.964 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.243 10.467 -3.891 1.00 0.59 C ATOM 884 CG2 VAL A 40 -6.883 10.582 -4.613 1.00 0.42 C ATOM 0 H VAL A 40 -5.638 9.987 -2.021 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.422 9.173 -1.956 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.064 8.821 -4.582 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.524 10.804 -4.889 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -10.021 9.814 -3.496 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -9.126 11.330 -3.236 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -7.228 10.901 -5.597 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -6.702 11.458 -3.991 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -5.958 10.015 -4.719 1.00 0.42 H new ATOM 894 N ASN A 41 -7.691 6.854 -2.959 1.00 0.50 N ATOM 895 CA ASN A 41 -7.190 5.493 -3.055 1.00 0.55 C ATOM 896 C ASN A 41 -6.298 5.356 -4.272 1.00 0.44 C ATOM 897 O ASN A 41 -6.376 6.167 -5.195 1.00 0.43 O ATOM 898 CB ASN A 41 -8.323 4.467 -3.121 1.00 0.78 C ATOM 899 CG ASN A 41 -8.826 4.071 -1.747 1.00 1.16 C ATOM 900 OD1 ASN A 41 -8.351 3.106 -1.146 1.00 1.73 O ATOM 901 ND2 ASN A 41 -9.790 4.815 -1.238 1.00 1.16 N ATOM 0 H ASN A 41 -8.695 6.951 -3.112 1.00 0.50 H new ATOM 0 HA ASN A 41 -6.615 5.290 -2.151 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -9.148 4.878 -3.702 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -7.974 3.578 -3.647 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -10.168 4.599 -0.316 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.157 5.606 -1.767 1.00 1.16 H new ATOM 908 N ARG A 42 -5.462 4.330 -4.276 1.00 0.46 N ATOM 909 CA ARG A 42 -4.469 4.157 -5.321 1.00 0.39 C ATOM 910 C ARG A 42 -5.101 3.424 -6.493 1.00 0.45 C ATOM 911 O ARG A 42 -5.442 2.252 -6.361 1.00 0.51 O ATOM 912 CB ARG A 42 -3.273 3.373 -4.758 1.00 0.48 C ATOM 913 CG ARG A 42 -1.942 3.578 -5.484 1.00 1.13 C ATOM 914 CD ARG A 42 -1.896 2.988 -6.884 1.00 1.57 C ATOM 915 NE ARG A 42 -0.518 2.952 -7.384 1.00 2.08 N ATOM 916 CZ ARG A 42 -0.169 2.719 -8.649 1.00 2.71 C ATOM 917 NH1 ARG A 42 -1.089 2.524 -9.583 1.00 3.32 N ATOM 918 NH2 ARG A 42 1.117 2.689 -8.979 1.00 3.14 N ATOM 0 H ARG A 42 -5.453 3.601 -3.562 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.112 5.126 -5.671 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.141 3.650 -3.712 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -3.517 2.311 -4.779 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -1.736 4.647 -5.546 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -1.144 3.133 -4.889 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.311 1.980 -6.874 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -2.517 3.582 -7.555 1.00 1.57 H new ATOM 0 HE ARG A 42 0.231 3.118 -6.712 1.00 2.08 H new ATOM 0 HH11 ARG A 42 -2.079 2.551 -9.338 1.00 3.32 H new ATOM 0 HH12 ARG A 42 -0.807 2.347 -10.547 1.00 3.32 H new ATOM 0 HH21 ARG A 42 1.830 2.844 -8.266 1.00 3.14 H new ATOM 0 HH22 ARG A 42 1.392 2.511 -9.945 1.00 3.14 H new