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= -4.38! C(o=-4.4!,f=-7.2!) USER MOD Single : A 36 THR OG1 : rot -167:sc= -0.697 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 44.218 1.161 2.800 1.00 0.00 N ATOM 472 CA ALA A 28 44.515 2.431 2.158 1.00 0.00 C ATOM 473 C ALA A 28 43.283 3.336 2.234 1.00 0.00 C ATOM 474 O ALA A 28 43.359 4.522 1.918 1.00 0.00 O ATOM 475 CB ALA A 28 44.968 2.182 0.718 1.00 0.00 C ATOM 0 HA ALA A 28 45.330 2.940 2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 28 45.191 3.134 0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 28 45.862 1.559 0.721 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.174 1.675 0.169 1.00 0.00 H new ATOM 481 N ALA A 29 42.176 2.741 2.654 1.00 0.00 N ATOM 482 CA ALA A 29 40.930 3.478 2.775 1.00 0.00 C ATOM 483 C ALA A 29 40.844 4.101 4.170 1.00 0.00 C ATOM 484 O ALA A 29 40.600 5.299 4.304 1.00 0.00 O ATOM 485 CB ALA A 29 39.754 2.545 2.480 1.00 0.00 C ATOM 0 H ALA A 29 42.116 1.757 2.915 1.00 0.00 H new ATOM 0 HA ALA A 29 40.892 4.290 2.048 1.00 0.00 H new ATOM 0 HB1 ALA A 29 38.819 3.098 2.571 1.00 0.00 H new ATOM 0 HB2 ALA A 29 39.846 2.152 1.467 1.00 0.00 H new ATOM 0 HB3 ALA A 29 39.758 1.719 3.191 1.00 0.00 H new ATOM 491 N ALA A 30 41.050 3.260 5.172 1.00 0.00 N ATOM 492 CA ALA A 30 41.000 3.713 6.552 1.00 0.00 C ATOM 493 C ALA A 30 39.638 4.356 6.823 1.00 0.00 C ATOM 494 O ALA A 30 39.479 5.094 7.794 1.00 0.00 O ATOM 495 CB ALA A 30 42.161 4.672 6.817 1.00 0.00 C ATOM 0 H ALA A 30 41.252 2.267 5.056 1.00 0.00 H new ATOM 0 HA ALA A 30 41.110 2.872 7.237 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.123 5.012 7.852 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.105 4.158 6.638 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.083 5.531 6.150 1.00 0.00 H new ATOM 501 N ASN A 31 38.691 4.053 5.947 1.00 0.00 N ATOM 502 CA ASN A 31 37.349 4.593 6.079 1.00 0.00 C ATOM 503 C ASN A 31 37.299 5.985 5.447 1.00 0.00 C ATOM 504 O ASN A 31 36.331 6.721 5.633 1.00 0.00 O ATOM 505 CB ASN A 31 36.952 4.727 7.551 1.00 0.00 C ATOM 506 CG ASN A 31 37.457 3.535 8.366 1.00 0.00 C ATOM 507 OD1 ASN A 31 37.904 2.531 7.835 1.00 0.00 O ATOM 508 ND2 ASN A 31 37.361 3.700 9.682 1.00 0.00 N ATOM 0 H ASN A 31 38.827 3.440 5.143 1.00 0.00 H new ATOM 0 HA ASN A 31 36.660 3.911 5.580 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.362 5.651 7.959 1.00 0.00 H new ATOM 0 HB3 ASN A 31 35.867 4.795 7.634 1.00 0.00 H new ATOM 0 HD21 ASN A 31 37.671 2.961 10.313 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.977 4.566 10.061 1.00 0.00 H new ATOM 515 N VAL A 32 38.354 6.305 4.713 1.00 0.00 N ATOM 516 CA VAL A 32 38.443 7.596 4.052 1.00 0.00 C ATOM 517 C VAL A 32 38.230 8.707 5.083 1.00 0.00 C ATOM 518 O VAL A 32 37.925 9.843 4.722 1.00 0.00 O ATOM 519 CB VAL A 32 37.448 7.659 2.892 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.003 6.256 2.474 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.244 8.533 3.248 1.00 0.00 C ATOM 0 H VAL A 32 39.155 5.692 4.561 1.00 0.00 H new ATOM 0 HA VAL A 32 39.434 7.737 3.621 1.00 0.00 H new ATOM 0 HB VAL A 32 37.954 8.117 2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.296 6.330 1.648 1.00 0.00 H new ATOM 0 HG12 VAL A 32 37.871 5.678 2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.524 5.760 3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.553 8.560 2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.738 8.118 4.120 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.582 9.544 3.473 1.00 0.00 H new ATOM 531 N LEU A 33 38.401 8.341 6.345 1.00 0.00 N ATOM 532 CA LEU A 33 38.231 9.292 7.430 1.00 0.00 C ATOM 533 C LEU A 33 36.749 9.643 7.568 1.00 0.00 C ATOM 534 O LEU A 33 36.156 9.445 8.627 1.00 0.00 O ATOM 535 CB LEU A 33 39.135 10.509 7.221 1.00 0.00 C ATOM 536 CG LEU A 33 39.706 11.146 8.489 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.799 12.161 8.149 1.00 0.00 C ATOM 538 CD2 LEU A 33 38.594 11.765 9.340 1.00 0.00 C ATOM 0 H LEU A 33 38.656 7.398 6.640 1.00 0.00 H new ATOM 0 HA LEU A 33 38.543 8.850 8.376 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.966 10.214 6.581 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.570 11.268 6.680 1.00 0.00 H new ATOM 0 HG LEU A 33 40.170 10.361 9.086 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.188 12.599 9.068 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.607 11.661 7.615 1.00 0.00 H new ATOM 0 HD13 LEU A 33 40.382 12.948 7.520 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.027 12.211 10.235 1.00 0.00 H new ATOM 0 HD22 LEU A 33 38.080 12.534 8.764 1.00 0.00 H new ATOM 0 HD23 LEU A 33 37.882 10.991 9.628 1.00 0.00 H new ATOM 550 N ARG A 34 36.192 10.158 6.481 1.00 0.00 N ATOM 551 CA ARG A 34 34.790 10.539 6.468 1.00 0.00 C ATOM 552 C ARG A 34 33.920 9.377 6.952 1.00 0.00 C ATOM 553 O ARG A 34 32.923 9.588 7.641 1.00 0.00 O ATOM 554 CB ARG A 34 34.344 10.950 5.063 1.00 0.00 C ATOM 555 CG ARG A 34 33.579 12.275 5.097 1.00 0.00 C ATOM 556 CD ARG A 34 32.230 12.147 4.386 1.00 0.00 C ATOM 557 NE ARG A 34 32.426 12.179 2.919 1.00 0.00 N ATOM 558 CZ ARG A 34 32.487 13.312 2.188 1.00 0.00 C ATOM 559 NH1 ARG A 34 32.368 14.518 2.783 1.00 0.00 N ATOM 560 NH2 ARG A 34 32.665 13.223 0.883 1.00 0.00 N ATOM 0 H ARG A 34 36.686 10.320 5.604 1.00 0.00 H new ATOM 0 HA ARG A 34 34.671 11.390 7.138 1.00 0.00 H new ATOM 0 HB2 ARG A 34 35.215 11.045 4.414 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.712 10.172 4.636 1.00 0.00 H new ATOM 0 HG2 ARG A 34 33.422 12.582 6.131 1.00 0.00 H new ATOM 0 HG3 ARG A 34 34.173 13.055 4.620 1.00 0.00 H new ATOM 0 HD2 ARG A 34 31.744 11.216 4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 34 31.570 12.959 4.691 1.00 0.00 H new ATOM 0 HE ARG A 34 32.521 11.289 2.430 1.00 0.00 H new ATOM 0 HH11 ARG A 34 32.231 14.578 3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 34 32.415 15.370 2.224 1.00 0.00 H new ATOM 0 HH21 ARG A 34 32.754 12.308 0.442 1.00 0.00 H new ATOM 0 HH22 ARG A 34 32.713 14.069 0.316 1.00 0.00 H new ATOM 573 N GLU A 35 34.328 8.175 6.571 1.00 0.00 N ATOM 574 CA GLU A 35 33.599 6.980 6.957 1.00 0.00 C ATOM 575 C GLU A 35 32.096 7.188 6.759 1.00 0.00 C ATOM 576 O GLU A 35 31.327 7.140 7.718 1.00 0.00 O ATOM 577 CB GLU A 35 33.912 6.589 8.403 1.00 0.00 C ATOM 578 CG GLU A 35 33.589 7.736 9.363 1.00 0.00 C ATOM 579 CD GLU A 35 33.744 7.292 10.819 1.00 0.00 C ATOM 580 OE1 GLU A 35 34.641 6.495 11.132 1.00 0.00 O ATOM 581 OE2 GLU A 35 32.892 7.807 11.640 1.00 0.00 O ATOM 0 H GLU A 35 35.155 8.004 5.999 1.00 0.00 H new ATOM 0 HA GLU A 35 33.921 6.159 6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.335 5.706 8.678 1.00 0.00 H new ATOM 0 HB3 GLU A 35 34.965 6.321 8.491 1.00 0.00 H new ATOM 0 HG2 GLU A 35 34.251 8.579 9.164 1.00 0.00 H new ATOM 0 HG3 GLU A 35 32.570 8.083 9.191 1.00 0.00 H new ATOM 589 N THR A 36 31.722 7.414 5.508 1.00 0.00 N ATOM 590 CA THR A 36 30.325 7.630 5.172 1.00 0.00 C ATOM 591 C THR A 36 29.751 6.401 4.465 1.00 0.00 C ATOM 592 O THR A 36 28.553 6.339 4.193 1.00 0.00 O ATOM 593 CB THR A 36 30.231 8.910 4.339 1.00 0.00 C ATOM 594 OG1 THR A 36 29.957 9.928 5.297 1.00 0.00 O ATOM 595 CG2 THR A 36 29.007 8.923 3.421 1.00 0.00 C ATOM 0 H THR A 36 32.362 7.452 4.715 1.00 0.00 H new ATOM 0 HA THR A 36 29.719 7.764 6.068 1.00 0.00 H new ATOM 0 HB THR A 36 31.135 9.020 3.740 1.00 0.00 H new ATOM 0 HG1 THR A 36 29.678 10.746 4.835 1.00 0.00 H new ATOM 0 HG21 THR A 36 28.988 9.853 2.853 1.00 0.00 H new ATOM 0 HG22 THR A 36 29.059 8.079 2.734 1.00 0.00 H new ATOM 0 HG23 THR A 36 28.101 8.847 4.022 1.00 0.00 H new ATOM 603 N TRP A 37 30.633 5.452 4.186 1.00 0.00 N ATOM 604 CA TRP A 37 30.229 4.229 3.515 1.00 0.00 C ATOM 605 C TRP A 37 29.909 3.185 4.587 1.00 0.00 C ATOM 606 O TRP A 37 29.130 2.264 4.349 1.00 0.00 O ATOM 607 CB TRP A 37 31.303 3.763 2.530 1.00 0.00 C ATOM 608 CG TRP A 37 32.163 4.896 1.965 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.444 5.176 2.242 1.00 0.00 C ATOM 610 CD2 TRP A 37 31.749 5.896 1.010 1.00 0.00 C ATOM 611 NE1 TRP A 37 33.884 6.278 1.538 1.00 0.00 N ATOM 612 CE2 TRP A 37 32.821 6.730 0.765 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.510 6.089 0.375 1.00 0.00 C ATOM 614 CZ2 TRP A 37 32.762 7.814 -0.118 1.00 0.00 C ATOM 615 CZ3 TRP A 37 30.467 7.176 -0.505 1.00 0.00 C ATOM 616 CH2 TRP A 37 31.537 8.026 -0.763 1.00 0.00 C ATOM 0 H TRP A 37 31.626 5.506 4.413 1.00 0.00 H new ATOM 0 HA TRP A 37 29.335 4.397 2.914 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.951 3.043 3.029 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.821 3.240 1.704 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.055 4.610 2.930 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.818 6.686 1.578 1.00 0.00 H new ATOM 0 HE3 TRP A 37 29.658 5.449 0.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 33.615 8.453 -0.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 29.537 7.368 -1.020 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.424 8.846 -1.457 1.00 0.00 H new ATOM 627 N LEU A 38 30.527 3.365 5.745 1.00 0.00 N ATOM 628 CA LEU A 38 30.318 2.450 6.855 1.00 0.00 C ATOM 629 C LEU A 38 29.014 2.812 7.569 1.00 0.00 C ATOM 630 O LEU A 38 28.271 1.930 7.997 1.00 0.00 O ATOM 631 CB LEU A 38 31.540 2.436 7.775 1.00 0.00 C ATOM 632 CG LEU A 38 32.903 2.472 7.081 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.804 1.938 5.651 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.504 3.878 7.128 1.00 0.00 C ATOM 0 H LEU A 38 31.172 4.131 5.939 1.00 0.00 H new ATOM 0 HA LEU A 38 30.210 1.428 6.492 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.474 3.292 8.447 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.493 1.540 8.394 1.00 0.00 H new ATOM 0 HG LEU A 38 33.581 1.814 7.624 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.786 1.975 5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.449 0.908 5.671 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.106 2.551 5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.473 3.877 6.628 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.836 4.576 6.623 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.632 4.184 8.166 1.00 0.00 H new ATOM 646 N ILE A 39 28.776 4.111 7.675 1.00 0.00 N ATOM 647 CA ILE A 39 27.574 4.600 8.330 1.00 0.00 C ATOM 648 C ILE A 39 26.396 4.511 7.358 1.00 0.00 C ATOM 649 O ILE A 39 25.278 4.194 7.760 1.00 0.00 O ATOM 650 CB ILE A 39 27.804 6.005 8.890 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.259 6.966 7.791 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.784 5.973 10.065 1.00 0.00 C ATOM 653 CD1 ILE A 39 27.200 8.038 7.527 1.00 0.00 C ATOM 0 H ILE A 39 29.394 4.840 7.319 1.00 0.00 H new ATOM 0 HA ILE A 39 27.327 3.975 9.188 1.00 0.00 H new ATOM 0 HB ILE A 39 26.854 6.380 9.272 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.196 7.440 8.082 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.455 6.409 6.874 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.930 6.984 10.445 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.381 5.343 10.858 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.740 5.569 9.731 1.00 0.00 H new ATOM 0 HD11 ILE A 39 27.549 8.708 6.741 1.00 0.00 H new ATOM 0 HD12 ILE A 39 26.271 7.562 7.212 1.00 0.00 H new ATOM 0 HD13 ILE A 39 27.025 8.608 8.439 1.00 0.00 H new ATOM 665 N TYR A 40 26.688 4.796 6.097 1.00 0.00 N ATOM 666 CA TYR A 40 25.666 4.752 5.065 1.00 0.00 C ATOM 667 C TYR A 40 24.492 5.668 5.416 1.00 0.00 C ATOM 668 O TYR A 40 23.745 5.393 6.354 1.00 0.00 O ATOM 669 CB TYR A 40 25.174 3.304 5.021 1.00 0.00 C ATOM 670 CG TYR A 40 25.765 2.480 3.876 1.00 0.00 C ATOM 671 CD1 TYR A 40 25.793 2.996 2.596 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.272 1.220 4.123 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.351 2.220 1.519 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.829 0.444 3.045 1.00 0.00 C ATOM 675 CZ TYR A 40 26.841 0.982 1.796 1.00 0.00 C ATOM 676 OH TYR A 40 27.367 0.249 0.778 1.00 0.00 O ATOM 0 H TYR A 40 27.617 5.058 5.767 1.00 0.00 H new ATOM 0 HA TYR A 40 26.071 5.085 4.109 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.417 2.820 5.967 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.088 3.303 4.933 1.00 0.00 H new ATOM 0 HD1 TYR A 40 25.396 3.982 2.402 1.00 0.00 H new ATOM 0 HD2 TYR A 40 26.251 0.816 5.124 1.00 0.00 H new ATOM 0 HE1 TYR A 40 26.380 2.613 0.513 1.00 0.00 H new ATOM 0 HE2 TYR A 40 27.228 -0.543 3.225 1.00 0.00 H new ATOM 0 HH TYR A 40 27.679 -0.613 1.123 1.00 0.00 H new