NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
1214 | 1acz | cing | 1-original | 7 | XPLOR/CNS | dihedral angle |
!dihedral.tbl !for SBD/bCD complex ! !"!" = not used due to pk ol !"!!" = not measured/can't measure (ol); free SBD values in ( ) ! !set message=off echo=off end ! restraints dihedral reset ! !phi restraints----------------------------------------------OK 200696---------- !J >= 8.0, -120 +/- 40 !7.0 <= J < 8.0, -120 +/- 50 !J <= 5.5, -65 +/- 25 ! !!assign (resid 512 and name C) (resid 513 and name N) !! (resid 513 and name CA) (resid 513 and name C) 1.0 -65.0 25.0 2 !(T513) (2.45) assign (resid 513 and name C) (resid 514 and name N) (resid 514 and name CA) (resid 514 and name C) 1.0 -120.0 40.0 2 !A514 10.3 assign (resid 514 and name C) (resid 515 and name N) (resid 515 and name CA) (resid 515 and name C) 1.0 -120.0 40.0 2 !V515 9.5 (10.59) ol assign (resid 515 and name C) (resid 516 and name N) (resid 516 and name CA) (resid 516 and name C) 1.0 -120.0 40.0 2 !A516 >8.0 assign (resid 516 and name C) (resid 517 and name N) (resid 517 and name CA) (resid 517 and name C) 1.0 -120.0 40.0 2 !V517 14.5 assign (resid 517 and name C) (resid 518 and name N) (resid 518 and name CA) (resid 518 and name C) 1.0 -120.0 40.0 2 !T518 >8.0 assign (resid 518 and name C) (resid 519 and name N) (resid 519 and name CA) (resid 519 and name C) 1.0 -120.0 40.0 2 !F519 10.8 (10.80) poor fit assign (resid 519 and name C) (resid 520 and name N) (resid 520 and name CA) (resid 520 and name C) 1.0 -120.0 40.0 2 !D520 11.1 assign (resid 520 and name C) (resid 521 and name N) (resid 521 and name CA) (resid 521 and name C) 1.0 -120.0 40.0 2 !L521 large, wk pk !assign (resid 521 and name C) (resid 522 and name N) ! (resid 522 and name CA) (resid 522 and name C) 1.0 -120.0 40.0 2 !T522 9.5 ol T568 assign (resid 522 and name C) (resid 523 and name N) (resid 523 and name CA) (resid 523 and name C) 1.0 -120.0 40.0 2 !A523 9.7 !assign (resid 523 and name C) (resid 524 and name N) ! (resid 524 and name CA) (resid 524 and name C) 1.0 -65.0 25.0 2 !T524 (5.22) ol F575,T612 !!assign (resid 529 and name C) (resid 530 and name N) !! (resid 530 and name CA) (resid 530 and name C) 1.0 -120.0 40.0 2 !N530 (10.63) assign (resid 530 and name C) (resid 531 and name N) (resid 531 and name CA) (resid 531 and name C) 1.0 -120.0 40.0 2 !I531 lge,br (1.35) assign (resid 531 and name C) (resid 532 and name N) (resid 532 and name CA) (resid 532 and name C) 1.0 -120.0 40.0 2 !Y532 13.3 (11.20) assign (resid 532 and name C) (resid 533 and name N) (resid 533 and name CA) (resid 533 and name C) 1.0 -120.0 40.0 2 !L533 13.0 wk assign (resid 533 and name C) (resid 534 and name N) (resid 534 and name CA) (resid 534 and name C) 1.0 -120.0 40.0 2 !V534 11.7 (8.94) assign (resid 535 and name C) (resid 536 and name N) (resid 536 and name CA) (resid 536 and name C) 1.0 -120.0 40.0 2 !S536 9.3 assign (resid 536 and name C) (resid 537 and name N) (resid 537 and name CA) (resid 537 and name C) 1.0 -120.0 40.0 2 !I537 8.9 (9.37) assign (resid 537 and name C) (resid 538 and name N) (resid 538 and name CA) (resid 538 and name C) 1.0 -65.0 25.0 2 !S538 2.4 assign (resid 538 and name C) (resid 539 and name N) (resid 539 and name CA) (resid 539 and name C) 1.0 -65.0 25.0 2 !Q539 4.6 single value !assign (resid 539 and name C) (resid 540 and name N) ! (resid 540 and name CA) (resid 540 and name C) 1.0 -120.0 40.0 2 !L540 12.5 ol E573 !assign (resid 540 and name C) (resid 541 and name N) ! (resid 541 and name CA) (resid 541 and name C) 1.0 maybe add later; G541 alpha_3.94ppm = 3.5Hz, alpha_3.65ppm = 8.4Hz assign (resid 542 and name C) (resid 543 and name N) (resid 543 and name CA) (resid 543 and name C) 1.0 -120.0 50.0 2 !W543 7.5 assign (resid 544 and name C) (resid 545 and name N) (resid 545 and name CA) (resid 545 and name C) 1.0 -65.0 25.0 2 !T545 4.2 assign (resid 545 and name C) (resid 546 and name N) (resid 546 and name CA) (resid 546 and name C) 1.0 -65.0 25.0 2 !S546 3.3 assign (resid 546 and name C) (resid 547 and name N) (resid 547 and name CA) (resid 547 and name C) 1.0 -120.0 40.0 2 !D547 11.3 (10.59) assign (resid 547 and name C) (resid 548 and name N) (resid 548 and name CA) (resid 548 and name C) 1.0 -65.0 25.0 2 !G548 4.6 & 2.5 assign (resid 548 and name C) (resid 549 and name N) (resid 549 and name CA) (resid 549 and name C) 1.0 -120.0 40.0 2 !I549 12.6 (9.96) assign (resid 549 and name C) (resid 550 and name N) (resid 550 and name CA) (resid 550 and name C) 1.0 -65.0 25.0 2 !A550 2.5 assign (resid 551 and name C) (resid 552 and name N) (resid 552 and name CA) (resid 552 and name C) 1.0 -120.0 40.0 2 !S552 11.3 (10.97) assign (resid 552 and name C) (resid 553 and name N) (resid 553 and name CA) (resid 553 and name C) 1.0 -120.0 40.0 2 !A553 9.6 (10.30) assign (resid 553 and name C) (resid 554 and name N) (resid 554 and name CA) (resid 554 and name C) 1.0 -65.0 25.0 2 !D554 4.9 !!assign (resid 554 and name C) (resid 555 and name N) !! (resid 555 and name CA) (resid 555 and name C) 1.0 -120.0 40.0 2 !K555 (10.13) assign (resid 556 and name C) (resid 557 and name N) (resid 557 and name CA) (resid 557 and name C) 1.0 -120.0 40.0 2 !T557 10.0 (8.44) assign (resid 557 and name C) (resid 558 and name N) (resid 558 and name CA) (resid 558 and name C) 1.0 -65.0 25.0 2 !S558 sml assign (resid 558 and name C) (resid 559 and name N) (resid 559 and name CA) (resid 559 and name C) 1.0 -120.0 40.0 2 !S559 8.6 !!assign (resid 559 and name C) (resid 560 and name N) !! (resid 560 and name CA) (resid 560 and name C) 1.0 -120.0 40.0 2 !D560 (9.45) !!assign (resid 561 and name C) (resid 562 and name N) !! (resid 562 and name CA) (resid 562 and name C) 1.0 -120.0 40.0 2 !L562 (9.67) !!assign (resid 562 and name C) (resid 563 and name N) !! (resid 563 and name CA) (resid 563 and name C) 1.0 -120.0 40.0 2 !W563 (14.01) assign (resid 563 and name C) (resid 564 and name N) (resid 564 and name CA) (resid 564 and name C) 1.0 -120.0 40.0 2 !Y564 11.5 single value assign (resid 565 and name C) (resid 566 and name N) (resid 566 and name CA) (resid 566 and name C) 1.0 -120.0 40.0 2 !T566 large assign (resid 566 and name C) (resid 567 and name N) (resid 567 and name CA) (resid 567 and name C) 1.0 -120.0 40.0 2 !V567 11.4 (11.05) assign (resid 568 and name C) (resid 569 and name N) (resid 569 and name CA) (resid 569 and name C) 1.0 -120.0 40.0 2 !L569 13.8 assign (resid 570 and name C) (resid 571 and name N) (resid 571 and name CA) (resid 571 and name C) 1.0 -120.0 40.0 2 !A571 large assign (resid 572 and name C) (resid 573 and name N) (resid 573 and name CA) (resid 573 and name C) 1.0 -120.0 40.0 2 !E573 11.0 assign (resid 573 and name C) (resid 574 and name N) (resid 574 and name CA) (resid 574 and name C) 1.0 -120.0 40.0 2 !S574 10.4 (9.67) assign (resid 574 and name C) (resid 575 and name N) (resid 575 and name CA) (resid 575 and name C) 1.0 -120.0 40.0 2 !F575 9.4 assign (resid 575 and name C) (resid 576 and name N) (resid 576 and name CA) (resid 576 and name C) 1.0 -120.0 40.0 2 !E576 large single value assign (resid 576 and name C) (resid 577 and name N) (resid 577 and name CA) (resid 577 and name C) 1.0 -120.0 40.0 2 !Y577 10.0 (8.61) assign (resid 580 and name C) (resid 581 and name N) (resid 581 and name CA) (resid 581 and name C) 1.0 -120.0 40.0 2 !R581 12.2 (12.12) assign (resid 581 and name C) (resid 582 and name N) (resid 582 and name CA) (resid 582 and name C) 1.0 -120.0 40.0 2 !I582 12.0 assign (resid 583 and name C) (resid 584 and name N) (resid 584 and name CA) (resid 584 and name C) 1.0 -65.0 25.0 2 !S584 1.6 assign (resid 584 and name C) (resid 585 and name N) (resid 585 and name CA) (resid 585 and name C) 1.0 -120.0 40.0 2 !D585 10.2 !!assign (resid 585 and name C) (resid 586 and name N) !! (resid 586 and name CA) (resid 586 and name C) 1.0 -65.0 25.0 2 !D586 (3.38) assign (resid 586 and name C) (resid 587 and name N) (resid 587 and name CA) (resid 587 and name C) 1.0 -120.0 50.0 2 !S587 7.4 (7.67) assign (resid 587 and name C) (resid 588 and name N) (resid 588 and name CA) (resid 588 and name C) 1.0 -120.0 40.0 2 !V588 large (10.80) assign (resid 588 and name C) (resid 589 and name N) (resid 589 and name CA) (resid 589 and name C) 1.0 -120.0 40.0 2 !E589 12.9 (10.46) poor fit !!assign (resid 589 and name C) (resid 590 and name N) !! (resid 590 and name CA) (resid 590 and name C) 1.0 -120.0 40.0 2 !W590 (8.44) assign (resid 592 and name C) (resid 593 and name N) (resid 593 and name CA) (resid 593 and name C) 1.0 -65.0 25.0 2 !D593 3.9 (4.39) assign (resid 595 and name C) (resid 596 and name N) (resid 596 and name CA) (resid 596 and name C) 1.0 -120.0 40.0 2 !R596 9.8 assign (resid 596 and name C) (resid 597 and name N) (resid 597 and name CA) (resid 597 and name C) 1.0 -120.0 40.0 2 !E597 10.8 assign (resid 598 and name C) (resid 599 and name N) (resid 599 and name CA) (resid 599 and name C) 1.0 -120.0 40.0 2 !T599 8.3 (9.29) !!assign (resid 599 and name C) (resid 600 and name N) !! (resid 600 and name CA) (resid 600 and name C) 1.0 -65.0 25.0 2 !V600 (1.86) !!assign (resid 607 and name C) (resid 608 and name N) !! (resid 608 and name CA) (resid 608 and name C) 1.0 -120.0 40.0 2 !T608 (12.49) assign (resid 608 and name C) (resid 609 and name N) (resid 609 and name CA) (resid 609 and name C) 1.0 -120.0 40.0 2 !A609 12.4 assign (resid 609 and name C) (resid 610 and name N) (resid 610 and name CA) (resid 610 and name C) 1.0 -120.0 40.0 2 !T610 12.7 assign (resid 610 and name C) (resid 611 and name N) (resid 611 and name CA) (resid 611 and name C) 1.0 -120.0 40.0 2 !V611 13.1 assign (resid 611 and name C) (resid 612 and name N) (resid 612 and name CA) (resid 612 and name C) 1.0 -120.0 40.0 2 !T612 9.5 (11.65) assign (resid 612 and name C) (resid 613 and name N) (resid 613 and name CA) (resid 613 and name C) 1.0 -120.0 40.0 2 !D613 12.2 (9.62) assign (resid 613 and name C) (resid 614 and name N) (resid 614 and name CA) (resid 614 and name C) 1.0 -120.0 40.0 2 !T614 12.9 assign (resid 615 and name C) (resid 616 and name N) (resid 616 and name CA) (resid 616 and name C) 1.0 -120.0 40.0 2 !R616 9.2 ! !chi1 restraints beta-methylenes single predominant rotamers---------------OK 240696---- ! assign (resid 520 and name N) (resid 520 and name CA) (resid 520 and name CB) (resid 520 and name CG) 1.0 -60.0 30.0 2 !D520 assign (resid 527 and name N) (resid 527 and name CA) (resid 527 and name CB) (resid 527 and name CG) 1.0 180.0 30.0 2 !Y527 assign (resid 529 and name N) (resid 529 and name CA) (resid 529 and name CB) (resid 529 and name CG) 1.0 60.0 30.0 2 !E529 assign (resid 539 and name N) (resid 539 and name CA) (resid 539 and name CB) (resid 539 and name CG) 1.0 180.0 30.0 2 !Q539 assign (resid 544 and name N) (resid 544 and name CA) (resid 544 and name CB) (resid 544 and name CG) 1.0 180.0 30.0 2 !E544 assign (resid 552 and name N) (resid 552 and name CA) (resid 552 and name CB) (resid 552 and name OG) 1.0 180.0 30.0 2 !S552 assign (resid 554 and name N) (resid 554 and name CA) (resid 554 and name CB) (resid 554 and name CG) 1.0 60.0 30.0 2 !D554 assign (resid 564 and name N) (resid 564 and name CA) (resid 564 and name CB) (resid 564 and name CG) 1.0 60.0 30.0 2 !Y564 assign (resid 585 and name N) (resid 585 and name CA) (resid 585 and name CB) (resid 585 and name CG) 1.0 60.0 40.0 2 !D585 assign (resid 595 and name N) (resid 595 and name CA) (resid 595 and name CB) (resid 595 and name CG) 1.0 60.0 30.0 2 !N595 ! !chi1 beta-methylenes 60 deg rotamer only can be excluded (not SS assigned)--OK 240696- ! !assign (resid 556 and name N) (resid 556 and name CA) ! (resid 556 and name CB) (resid 556 and name CG) 1.0 -120.0 90.0 2 !Y556 !after prelim calc, above dihedral converged so now constrain to following (171096)------ assign (resid 556 and name N) (resid 556 and name CA) (resid 556 and name CB) (resid 556 and name CG) 1.0 -60.0 40.0 2 !Y556 ! !chi1 valines---------------------------------------------------OK 210696-------------- ! assign (resid 515 and name N) (resid 515 and name CA) (resid 515 and name CB) (resid 515 and name CG1) 1.0 180.0 30.0 2 !g1=0.36, g2=0.73 assign (resid 517 and name N) (resid 517 and name CA) (resid 517 and name CB) (resid 517 and name CG1) 1.0 180.0 30.0 2 !g1=-0.12, g2=0.92 assign (resid 534 and name N) (resid 534 and name CA) (resid 534 and name CB) (resid 534 and name CG1) 1.0 60.0 30.0 2 !g1=0.82, g2=0.69 assign (resid 565 and name N) (resid 565 and name CA) (resid 565 and name CB) (resid 565 and name CG1) 1.0 60.0 30.0 2 !g1=0.74, g2=1.00 assign (resid 567 and name N) (resid 567 and name CA) (resid 567 and name CB) (resid 567 and name CG1) 1.0 180.0 30.0 2 !gg'=0.79,0.80 (not SS assigned) assign (resid 588 and name N) (resid 588 and name CA) (resid 588 and name CB) (resid 588 and name CG1) 1.0 180.0 30.0 2 !g1=0.35, g2=0.73 assign (resid 600 and name N) (resid 600 and name CA) (resid 600 and name CB) (resid 600 and name CG1) 1.0 180.0 30.0 2 !g1=0.93, g2=1.25 assign (resid 611 and name N) (resid 611 and name CA) (resid 611 and name CB) (resid 611 and name CG1) 1.0 180.0 30.0 2 !g1=0.63, g2=-0.29 ! !chi1 threonines----------------------------------------------OK 210696-------------- ! assign (resid 513 and name N) (resid 513 and name CA) (resid 513 and name CB) (resid 513 and name OG1) 1.0 60.0 30.0 2 !NOEs assign (resid 525 and name N) (resid 525 and name CA) (resid 525 and name CB) (resid 525 and name OG1) 1.0 180.0 30.0 2 !NOEs & pk shape assign (resid 526 and name N) (resid 526 and name CA) (resid 526 and name CB) (resid 526 and name OG1) 1.0 180.0 30.0 2 !NOEs assign (resid 545 and name N) (resid 545 and name CA) (resid 545 and name CB) (resid 545 and name OG1) 1.0 60.0 30.0 2 !NOEs & pk shape assign (resid 566 and name N) (resid 566 and name CA) (resid 566 and name CB) (resid 566 and name OG1) 1.0 0.0 90.0 2 !60/-60, NOEs assign (resid 568 and name N) (resid 568 and name CA) (resid 568 and name CB) (resid 568 and name OG1) 1.0 60.0 30.0 2 !NOEs assign (resid 608 and name N) (resid 608 and name CA) (resid 608 and name CB) (resid 608 and name OG1) 1.0 60.0 30.0 2 !NOEs assign (resid 610 and name N) (resid 610 and name CA) (resid 610 and name CB) (resid 610 and name OG1) 1.0 60.0 30.0 2 !NOEs assign (resid 612 and name N) (resid 612 and name CA) (resid 612 and name CB) (resid 612 and name OG1) 1.0 60.0 30.0 2 !NOEs ! !chi1 constraints added after preliminary calculation---------OK 171096------------- ! where >=70% converge to (chi1 +/- 30) ==> use chi1 +/- 30 deg ! where >=70% converge to (chi1 +/- 35) ==> use chi1 +/- 40 deg !*chi1 constraints added after calculation--------------------OK 221096------------ !**chi1 constraints added after calculation--------------------OK 281096------------ !***chi1 constraints added after calculation--------------------OK 161196------------ ! assign (resid 519 and name N) (resid 519 and name CA) (resid 519 and name CB) (resid 519 and name CG) 1.0 -60.0 30.0 2 !F519 assign (resid 521 and name N) (resid 521 and name CA) (resid 521 and name CB) (resid 521 and name CG) 1.0 180.0 30.0 2 !L521 assign (resid 522 and name N) (resid 522 and name CA) (resid 522 and name CB) (resid 522 and name OG1) 1.0 -60.0 40.0 2 !T522** assign (resid 524 and name N) (resid 524 and name CA) (resid 524 and name CB) (resid 524 and name OG1) 1.0 180.0 30.0 2 !T524*** assign (resid 530 and name N) (resid 530 and name CA) (resid 530 and name CB) (resid 530 and name CG) 1.0 180.0 30.0 2 !N530 assign (resid 542 and name N) (resid 542 and name CA) (resid 542 and name CB) (resid 542 and name CG) 1.0 180.0 30.0 2 !D542** assign (resid 545 and name N) (resid 545 and name CA) (resid 545 and name CB) (resid 545 and name OG1) 1.0 60.0 40.0 2 !T545 assign (resid 547 and name N) (resid 547 and name CA) (resid 547 and name CB) (resid 547 and name CG) 1.0 -60.0 30.0 2 !D547 assign (resid 551 and name N) (resid 551 and name CA) (resid 551 and name CB) (resid 551 and name CG) 1.0 -60.0 30.0 2 !L551 assign (resid 557 and name N) (resid 557 and name CA) (resid 557 and name CB) (resid 557 and name OG1) 1.0 -60.0 30.0 2 !T557* assign (resid 563 and name N) (resid 563 and name CA) (resid 563 and name CB) (resid 563 and name CG) 1.0 -60.0 30.0 2 !W563 assign (resid 569 and name N) (resid 569 and name CA) (resid 569 and name CB) (resid 569 and name CG) 1.0 180.0 40.0 2 !L569 assign (resid 575 and name N) (resid 575 and name CA) (resid 575 and name CB) (resid 575 and name CG) 1.0 -60.0 30.0 2 !F575 assign (resid 576 and name N) (resid 576 and name CA) (resid 576 and name CB) (resid 576 and name CG) 1.0 -60.0 40.0 2 !E576* assign (resid 577 and name N) (resid 577 and name CA) (resid 577 and name CB) (resid 577 and name CG) 1.0 -60.0 30.0 2 !Y577* assign (resid 579 and name N) (resid 579 and name CA) (resid 579 and name CB) (resid 579 and name CG) 1.0 180.0 30.0 2 !F579 assign (resid 581 and name N) (resid 581 and name CA) (resid 581 and name CB) (resid 581 and name CG) 1.0 180.0 30.0 2 !R581*** assign (resid 583 and name N) (resid 583 and name CA) (resid 583 and name CB) (resid 583 and name CG) 1.0 180.0 30.0 2 !E583** assign (resid 590 and name N) (resid 590 and name CA) (resid 590 and name CB) (resid 590 and name CG) 1.0 -60.0 30.0 2 !W590 assign (resid 591 and name N) (resid 591 and name CA) (resid 591 and name CB) (resid 591 and name CG) 1.0 180.0 40.0 2 !E591* assign (resid 592 and name N) (resid 592 and name CA) (resid 592 and name CB) (resid 592 and name OG) 1.0 180.0 30.0 2 !S592*** assign (resid 597 and name N) (resid 597 and name CA) (resid 597 and name CB) (resid 597 and name CG) 1.0 60.0 30.0 2 !E597 assign (resid 598 and name N) (resid 598 and name CA) (resid 598 and name CB) (resid 598 and name CG) 1.0 180.0 30.0 2 !Y598 assign (resid 613 and name N) (resid 613 and name CA) (resid 613 and name CB) (resid 613 and name CG) 1.0 -60.0 40.0 2 !D613 ! !chi2 leucine-------------------------------------------------------------------- ! !chi2 aromatics------------------------------------------------------- !assign (resid 43 and name ca) (resid 43 and name cb) ! (resid 43 and name cg) (resid 43 and name cd1) 1.0 90.0 35.0 2 !chi2 leucine--------------------------------------------------------- !assign (resid 12 and name ca) (resid 12 and name cb) ! (resid 12 and name cg) (resid 12 and name cd1) 1.0 60.0 40.0 2 !chi2 Glu--------------------------------------------------------------- !assign (resid 27 and name ca) (resid 27 and name cb) ! (resid 27 and name cg) (resid 27 and name cd) 1.0 180.0 40.0 2 !chi2 ile------------------------------------------------------------- !assign (resid 6 and name ca) (resid 6 and name cb) ! (resid 6 and name cg1) (resid 6 and name cd1) 1.0 180.0 40.0 2 !chi2 asp-------------------------------------------------------------- !assign (resid 46 and name ca) (resid 46 and name cb) ! (resid 46 and name cg) (resid 46 and name od1) 1.0 180.0 30.0 2
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