NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

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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