USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 108 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 31 ASN : amide:sc= -10.8! C(o=-11!,f=-23!) USER MOD Single : A 36 THR OG1 : rot -38:sc= 0.00111 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.389 4.401 2.355 1.00 0.00 N ATOM 472 CA ALA A 28 44.577 3.325 1.814 1.00 0.00 C ATOM 473 C ALA A 28 43.100 3.717 1.893 1.00 0.00 C ATOM 474 O ALA A 28 42.237 3.005 1.382 1.00 0.00 O ATOM 475 CB ALA A 28 44.877 2.029 2.571 1.00 0.00 C ATOM 0 HA ALA A 28 44.817 3.153 0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 28 44.268 1.221 2.165 1.00 0.00 H new ATOM 0 HB2 ALA A 28 45.932 1.779 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.645 2.163 3.628 1.00 0.00 H new ATOM 481 N ALA A 29 42.855 4.849 2.536 1.00 0.00 N ATOM 482 CA ALA A 29 41.497 5.345 2.688 1.00 0.00 C ATOM 483 C ALA A 29 40.864 4.713 3.929 1.00 0.00 C ATOM 484 O ALA A 29 39.719 4.266 3.887 1.00 0.00 O ATOM 485 CB ALA A 29 40.702 5.052 1.414 1.00 0.00 C ATOM 0 H ALA A 29 43.574 5.437 2.958 1.00 0.00 H new ATOM 0 HA ALA A 29 41.496 6.425 2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.684 5.424 1.527 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.177 5.547 0.567 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.678 3.976 1.239 1.00 0.00 H new ATOM 491 N ALA A 30 41.637 4.696 5.005 1.00 0.00 N ATOM 492 CA ALA A 30 41.166 4.127 6.256 1.00 0.00 C ATOM 493 C ALA A 30 39.811 4.741 6.612 1.00 0.00 C ATOM 494 O ALA A 30 39.748 5.854 7.132 1.00 0.00 O ATOM 495 CB ALA A 30 42.215 4.354 7.347 1.00 0.00 C ATOM 0 H ALA A 30 42.587 5.067 5.036 1.00 0.00 H new ATOM 0 HA ALA A 30 41.024 3.051 6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.862 3.927 8.286 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.150 3.873 7.059 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.382 5.424 7.475 1.00 0.00 H new ATOM 501 N ASN A 31 38.761 3.988 6.320 1.00 0.00 N ATOM 502 CA ASN A 31 37.411 4.444 6.603 1.00 0.00 C ATOM 503 C ASN A 31 37.204 5.828 5.984 1.00 0.00 C ATOM 504 O ASN A 31 36.304 6.564 6.385 1.00 0.00 O ATOM 505 CB ASN A 31 37.174 4.560 8.110 1.00 0.00 C ATOM 506 CG ASN A 31 36.293 3.416 8.616 1.00 0.00 C ATOM 507 OD1 ASN A 31 35.080 3.518 8.688 1.00 0.00 O ATOM 508 ND2 ASN A 31 36.970 2.325 8.962 1.00 0.00 N ATOM 0 H ASN A 31 38.818 3.065 5.890 1.00 0.00 H new ATOM 0 HA ASN A 31 36.715 3.718 6.183 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.130 4.547 8.634 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.700 5.516 8.335 1.00 0.00 H new ATOM 0 HD21 ASN A 31 36.473 1.506 9.313 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.986 2.307 8.877 1.00 0.00 H new ATOM 515 N VAL A 32 38.053 6.141 5.016 1.00 0.00 N ATOM 516 CA VAL A 32 37.975 7.423 4.337 1.00 0.00 C ATOM 517 C VAL A 32 37.691 8.521 5.363 1.00 0.00 C ATOM 518 O VAL A 32 37.115 9.555 5.028 1.00 0.00 O ATOM 519 CB VAL A 32 36.930 7.362 3.221 1.00 0.00 C ATOM 520 CG1 VAL A 32 36.703 8.744 2.606 1.00 0.00 C ATOM 521 CG2 VAL A 32 37.329 6.344 2.151 1.00 0.00 C ATOM 0 H VAL A 32 38.799 5.528 4.686 1.00 0.00 H new ATOM 0 HA VAL A 32 38.926 7.661 3.860 1.00 0.00 H new ATOM 0 HB VAL A 32 35.989 7.033 3.661 1.00 0.00 H new ATOM 0 HG11 VAL A 32 35.956 8.672 1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 32 36.352 9.432 3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.639 9.114 2.188 1.00 0.00 H new ATOM 0 HG21 VAL A 32 36.569 6.321 1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 32 38.287 6.629 1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 32 37.415 5.356 2.603 1.00 0.00 H new ATOM 531 N LEU A 33 38.108 8.260 6.593 1.00 0.00 N ATOM 532 CA LEU A 33 37.906 9.214 7.671 1.00 0.00 C ATOM 533 C LEU A 33 36.411 9.317 7.981 1.00 0.00 C ATOM 534 O LEU A 33 35.983 9.020 9.095 1.00 0.00 O ATOM 535 CB LEU A 33 38.556 10.556 7.327 1.00 0.00 C ATOM 536 CG LEU A 33 39.008 11.406 8.517 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.510 11.691 8.448 1.00 0.00 C ATOM 538 CD2 LEU A 33 38.184 12.691 8.617 1.00 0.00 C ATOM 0 H LEU A 33 38.585 7.401 6.868 1.00 0.00 H new ATOM 0 HA LEU A 33 38.398 8.871 8.581 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.421 10.366 6.692 1.00 0.00 H new ATOM 0 HB3 LEU A 33 37.849 11.139 6.737 1.00 0.00 H new ATOM 0 HG LEU A 33 38.830 10.838 9.430 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.805 12.296 9.305 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.060 10.750 8.462 1.00 0.00 H new ATOM 0 HD13 LEU A 33 40.736 12.230 7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.525 13.277 9.471 1.00 0.00 H new ATOM 0 HD22 LEU A 33 38.307 13.274 7.704 1.00 0.00 H new ATOM 0 HD23 LEU A 33 37.132 12.439 8.747 1.00 0.00 H new ATOM 550 N ARG A 34 35.658 9.737 6.975 1.00 0.00 N ATOM 551 CA ARG A 34 34.220 9.882 7.127 1.00 0.00 C ATOM 552 C ARG A 34 33.534 8.520 7.012 1.00 0.00 C ATOM 553 O ARG A 34 32.471 8.305 7.592 1.00 0.00 O ATOM 554 CB ARG A 34 33.647 10.825 6.067 1.00 0.00 C ATOM 555 CG ARG A 34 34.415 12.148 6.036 1.00 0.00 C ATOM 556 CD ARG A 34 33.808 13.157 7.013 1.00 0.00 C ATOM 557 NE ARG A 34 33.319 14.344 6.276 1.00 0.00 N ATOM 558 CZ ARG A 34 32.839 15.458 6.868 1.00 0.00 C ATOM 559 NH1 ARG A 34 32.779 15.547 8.214 1.00 0.00 N ATOM 560 NH2 ARG A 34 32.428 16.459 6.111 1.00 0.00 N ATOM 0 H ARG A 34 36.016 9.981 6.052 1.00 0.00 H new ATOM 0 HA ARG A 34 34.032 10.305 8.114 1.00 0.00 H new ATOM 0 HB2 ARG A 34 33.696 10.349 5.088 1.00 0.00 H new ATOM 0 HB3 ARG A 34 32.595 11.016 6.276 1.00 0.00 H new ATOM 0 HG2 ARG A 34 35.460 11.972 6.292 1.00 0.00 H new ATOM 0 HG3 ARG A 34 34.399 12.559 5.026 1.00 0.00 H new ATOM 0 HD2 ARG A 34 32.987 12.696 7.562 1.00 0.00 H new ATOM 0 HD3 ARG A 34 34.554 13.457 7.749 1.00 0.00 H new ATOM 0 HE ARG A 34 33.347 14.318 5.257 1.00 0.00 H new ATOM 0 HH11 ARG A 34 33.098 14.769 8.791 1.00 0.00 H new ATOM 0 HH12 ARG A 34 32.415 16.392 8.653 1.00 0.00 H new ATOM 0 HH21 ARG A 34 32.476 16.383 5.095 1.00 0.00 H new ATOM 0 HH22 ARG A 34 32.062 17.308 6.542 1.00 0.00 H new ATOM 573 N GLU A 35 34.170 7.634 6.260 1.00 0.00 N ATOM 574 CA GLU A 35 33.634 6.298 6.061 1.00 0.00 C ATOM 575 C GLU A 35 32.145 6.369 5.721 1.00 0.00 C ATOM 576 O GLU A 35 31.329 5.690 6.343 1.00 0.00 O ATOM 577 CB GLU A 35 33.874 5.423 7.293 1.00 0.00 C ATOM 578 CG GLU A 35 33.195 6.017 8.529 1.00 0.00 C ATOM 579 CD GLU A 35 33.239 5.037 9.703 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.617 3.966 9.642 1.00 0.00 O ATOM 581 OE2 GLU A 35 33.954 5.421 10.707 1.00 0.00 O ATOM 0 H GLU A 35 35.052 7.815 5.781 1.00 0.00 H new ATOM 0 HA GLU A 35 34.156 5.839 5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.491 4.419 7.111 1.00 0.00 H new ATOM 0 HB3 GLU A 35 34.945 5.328 7.473 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.690 6.947 8.808 1.00 0.00 H new ATOM 0 HG3 GLU A 35 32.159 6.264 8.296 1.00 0.00 H new ATOM 589 N THR A 36 31.834 7.196 4.734 1.00 0.00 N ATOM 590 CA THR A 36 30.457 7.365 4.303 1.00 0.00 C ATOM 591 C THR A 36 29.889 6.035 3.802 1.00 0.00 C ATOM 592 O THR A 36 28.673 5.864 3.730 1.00 0.00 O ATOM 593 CB THR A 36 30.423 8.475 3.250 1.00 0.00 C ATOM 594 OG1 THR A 36 29.086 8.963 3.304 1.00 0.00 O ATOM 595 CG2 THR A 36 30.566 7.935 1.826 1.00 0.00 C ATOM 0 H THR A 36 32.513 7.757 4.220 1.00 0.00 H new ATOM 0 HA THR A 36 29.817 7.665 5.133 1.00 0.00 H new ATOM 0 HB THR A 36 31.222 9.189 3.449 1.00 0.00 H new ATOM 0 HG1 THR A 36 28.470 8.215 3.450 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.536 8.763 1.118 1.00 0.00 H new ATOM 0 HG22 THR A 36 31.516 7.410 1.730 1.00 0.00 H new ATOM 0 HG23 THR A 36 29.748 7.246 1.614 1.00 0.00 H new ATOM 603 N TRP A 37 30.795 5.128 3.470 1.00 0.00 N ATOM 604 CA TRP A 37 30.399 3.820 2.978 1.00 0.00 C ATOM 605 C TRP A 37 30.345 2.863 4.171 1.00 0.00 C ATOM 606 O TRP A 37 30.440 1.649 4.002 1.00 0.00 O ATOM 607 CB TRP A 37 31.341 3.342 1.871 1.00 0.00 C ATOM 608 CG TRP A 37 32.339 4.402 1.402 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.600 4.590 1.816 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.107 5.420 0.406 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.194 5.650 1.163 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.258 6.171 0.278 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.962 5.698 -0.361 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.376 7.248 -0.609 1.00 0.00 C ATOM 615 CZ3 TRP A 37 31.096 6.777 -1.243 1.00 0.00 C ATOM 616 CH2 TRP A 37 32.248 7.543 -1.384 1.00 0.00 C ATOM 0 H TRP A 37 31.803 5.273 3.532 1.00 0.00 H new ATOM 0 HA TRP A 37 29.411 3.863 2.521 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.892 2.472 2.228 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.746 3.015 1.018 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.089 3.987 2.567 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.146 5.989 1.304 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.051 5.124 -0.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 34.288 7.820 -0.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 30.245 7.032 -1.857 1.00 0.00 H new ATOM 0 HH2 TRP A 37 32.272 8.362 -2.088 1.00 0.00 H new ATOM 627 N LEU A 38 30.192 3.447 5.351 1.00 0.00 N ATOM 628 CA LEU A 38 30.124 2.662 6.571 1.00 0.00 C ATOM 629 C LEU A 38 29.085 3.277 7.511 1.00 0.00 C ATOM 630 O LEU A 38 28.208 2.577 8.016 1.00 0.00 O ATOM 631 CB LEU A 38 31.513 2.523 7.197 1.00 0.00 C ATOM 632 CG LEU A 38 32.624 2.038 6.264 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.964 3.100 5.217 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.856 1.601 7.059 1.00 0.00 C ATOM 0 H LEU A 38 30.113 4.455 5.487 1.00 0.00 H new ATOM 0 HA LEU A 38 29.795 1.646 6.352 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.805 3.491 7.604 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.444 1.832 8.037 1.00 0.00 H new ATOM 0 HG LEU A 38 32.260 1.162 5.727 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.757 2.729 4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.078 3.320 4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 38 33.300 4.009 5.716 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.631 1.261 6.372 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.231 2.443 7.641 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.585 0.787 7.732 1.00 0.00 H new ATOM 646 N ILE A 39 29.217 4.579 7.716 1.00 0.00 N ATOM 647 CA ILE A 39 28.300 5.296 8.586 1.00 0.00 C ATOM 648 C ILE A 39 26.916 5.338 7.937 1.00 0.00 C ATOM 649 O ILE A 39 25.900 5.278 8.629 1.00 0.00 O ATOM 650 CB ILE A 39 28.860 6.678 8.931 1.00 0.00 C ATOM 651 CG1 ILE A 39 29.420 7.369 7.687 1.00 0.00 C ATOM 652 CG2 ILE A 39 29.897 6.585 10.052 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.941 8.820 7.603 1.00 0.00 C ATOM 0 H ILE A 39 29.945 5.156 7.295 1.00 0.00 H new ATOM 0 HA ILE A 39 28.190 4.775 9.537 1.00 0.00 H new ATOM 0 HB ILE A 39 28.042 7.296 9.301 1.00 0.00 H new ATOM 0 HG12 ILE A 39 30.509 7.343 7.711 1.00 0.00 H new ATOM 0 HG13 ILE A 39 29.108 6.827 6.794 1.00 0.00 H new ATOM 0 HG21 ILE A 39 30.279 7.581 10.278 1.00 0.00 H new ATOM 0 HG22 ILE A 39 29.432 6.164 10.944 1.00 0.00 H new ATOM 0 HG23 ILE A 39 30.720 5.944 9.734 1.00 0.00 H new ATOM 0 HD11 ILE A 39 29.354 9.288 6.709 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.852 8.842 7.554 1.00 0.00 H new ATOM 0 HD13 ILE A 39 29.275 9.365 8.486 1.00 0.00 H new ATOM 665 N TYR A 40 26.919 5.440 6.616 1.00 0.00 N ATOM 666 CA TYR A 40 25.676 5.490 5.866 1.00 0.00 C ATOM 667 C TYR A 40 24.737 6.557 6.432 1.00 0.00 C ATOM 668 O TYR A 40 23.716 6.233 7.037 1.00 0.00 O ATOM 669 CB TYR A 40 25.026 4.115 6.034 1.00 0.00 C ATOM 670 CG TYR A 40 25.634 3.027 5.147 1.00 0.00 C ATOM 671 CD1 TYR A 40 25.690 3.203 3.779 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.128 1.870 5.715 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.262 2.179 2.944 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.700 0.846 4.880 1.00 0.00 C ATOM 675 CZ TYR A 40 26.739 1.051 3.536 1.00 0.00 C ATOM 676 OH TYR A 40 27.280 0.084 2.747 1.00 0.00 O ATOM 0 H TYR A 40 27.763 5.489 6.046 1.00 0.00 H new ATOM 0 HA TYR A 40 25.868 5.737 4.822 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.111 3.809 7.077 1.00 0.00 H new ATOM 0 HB3 TYR A 40 23.962 4.198 5.812 1.00 0.00 H new ATOM 0 HD1 TYR A 40 25.305 4.109 3.335 1.00 0.00 H new ATOM 0 HD2 TYR A 40 26.085 1.733 6.785 1.00 0.00 H new ATOM 0 HE1 TYR A 40 26.311 2.304 1.872 1.00 0.00 H new ATOM 0 HE2 TYR A 40 27.089 -0.064 5.311 1.00 0.00 H new ATOM 0 HH TYR A 40 27.580 -0.663 3.305 1.00 0.00 H new