*HEADER    HYDROLASE(XYLAN DEGRADATION)            22-NOV-00   1HEH
*TITLE     C-TERMINAL XYLAN BINDING DOMAIN FROM CELLULOMONAS FIMI
*TITLE    2 XYLANASE 11A
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: ENDO-1,4-BETA-XYLANASE D;
*COMPND   3 CHAIN: C;
*COMPND   4 FRAGMENT: XYLAN BINDING DOMAIN 2;
*COMPND   5 SYNONYM: XYLANASE D, CBM2B-2, XBD2;
*COMPND   6 EC: 3.2.1.8;
*COMPND   7 ENGINEERED: YES
*SOURCE    MOL_ID: 1;
*SOURCE   2 ORGANISM_SCIENTIFIC: CELLULOMONAS FIMI;
*SOURCE   3 STRAIN: JM83;
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE   5 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) PLYSS
*KEYWDS    HYDROLASE, XYLAN BINDING DOMAIN, XYLANASE, BETA-SHEET
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE
*AUTHOR    P.J.SIMPSON,X.HEFANG,D.N.BOLAM,P.WHITE,S.M.HANCOCK,
*AUTHOR   2 H.J.GILBERT,M.P.WILLIAMSON




! NOE constraints for CBD
!
! Methylenes etc. treated using sum-averaging (ie. HB1 HB2 -> HB+)
! Contours corrected for summation and unused pairs commented (!)
!
!set message=off echo=off end
! These are the 'initial' set of constraints
! Final number after the ! is number of contours
 assign (resid 557 and name   hb )(resid 557 and name   ha )    4.08 2.18 0.00 !  5
! assign (resid 557 and name   hn )(resid 557 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 557 and name hg2+ )(resid 557 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 558 and name   hn )(resid 557 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 558 and name   hn )(resid 558 and name  ha+ )    3.04 1.14 0.00 !  8
 assign (resid 559 and name   hn )(resid 559 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 559 and name   hn )(resid 559 and name  hb+ )    3.70 1.80 0.00 !  6
 assign (resid 560 and name   ha )(resid 560 and name  hb+ )    2.50 0.60 0.00 ! 10
 assign (resid 560 and name   hn )(resid 559 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 560 and name   hn )(resid 560 and name  hb+ )    4.97 3.07 0.00 !  3
 assign (resid 560 and name   hn )(resid 641 and name  hb2 )    5.50 3.60 0.00 !  2
 assign (resid 560 and name   hn )(resid 559 and name  hb+ )    2.75 0.85 0.00 !  9
 assign (resid 561 and name   hn )(resid 560 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 561 and name   hn )(resid 560 and name  hb+ )    3.04 1.14 0.00 !  8
 assign (resid 562 and name   ha )(resid 562 and name   hb )    3.35 1.45 0.00 !  7
 assign (resid 562 and name   ha )(resid 580 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 562 and name   ha )(resid 562 and name hg++ )    3.70 1.80 0.00 !  6
 assign (resid 562 and name   hn )(resid 561 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 562 and name   hn )(resid 562 and name   hb )    4.97 3.07 0.00 !  3
 assign (resid 562 and name   hn )(resid 562 and name hg++ )    3.35 1.45 0.00 !  7
 assign (resid 562 and name hg++ )(resid 641 and name  hb1 )    2.50 0.60 0.00 ! 10
 assign (resid 563 and name   hn )(resid 563 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 563 and name   hn )(resid 579 and name   hn )    4.08 2.18 0.00 !  5
 assign (resid 563 and name   hn )(resid 563 and name  hb+ )    3.70 1.80 0.00 !  6
 assign (resid 564 and name   hn )(resid 563 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 565 and name   hn )(resid 577 and name   hn )    4.08 2.18 0.00 !  5
 !assign (resid 565 and name   hn )(resid 565 and name hg2+ )    3.70 1.80 0.00 !  6
 assign (resid 565 and name   hn )(resid 576 and name hg++ )    3.70 1.80 0.00 !  6
 assign (resid 565 and name hg2+ )(resid 565 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 565 and name hg1+ )(resid 565 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 566 and name   he )(resid 566 and name  hb+ )    4.51 2.61 0.00 !  4
 assign (resid 566 and name   he )(resid 566 and name  hd+ )    2.75 0.85 0.00 !  9
 assign (resid 566 and name   he )(resid 566 and name  hg+ )    5.50 3.60 0.00 !  2
 assign (resid 566 and name   hn )(resid 566 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 566 and name   hn )(resid 565 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 566 and name   hn )(resid 566 and name  hb+ )    3.70 1.80 0.00 !  6
 assign (resid 566 and name  hb+ )(resid 566 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 566 and name  hb+ )(resid 566 and name  hd+ )    4.51 2.61 0.00 !  4
 assign (resid 566 and name  hg+ )(resid 566 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 567 and name   hn )(resid 566 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 567 and name   hn )(resid 567 and name  ha+ )    3.04 1.14 0.00 !  8
 assign (resid 568 and name   ha )(resid 568 and name  hb1 )    2.75 0.85 0.00 !  9
 assign (resid 568 and name   ha )(resid 568 and name  hg+ )    3.70 1.80 0.00 !  6
 assign (resid 568 and name   hn )(resid 568 and name   ha )    3.35 1.45 0.00 !  7
 assign (resid 568 and name   hn )(resid 568 and name  hb2 )    3.04 1.14 0.00 !  8
 assign (resid 568 and name   hn )(resid 568 and name  hg+ )    4.97 3.07 0.00 !  3
 assign (resid 568 and name   hn )(resid 567 and name  ha+ )    2.50 0.60 0.00 ! 11
 assign (resid 568 and name   hn )(resid 575 and name  hb1 )    4.08 2.18 0.00 !  5
 assign (resid 569 and name   hn )(resid 568 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 569 and name  hb+ )(resid 569 and name   ha )    5.50 3.60 0.00 !  2
 assign (resid 570 and name   hd1 )(resid 570 and name   ha )   4.08 2.18 0.00 !  5
 assign (resid 570 and name   hd1 )(resid 570 and name  hb1 )   3.04 1.14 0.00 !  8
 assign (resid 570 and name   hh2 )(resid 575 and name hd2+ )   3.70 1.80 0.00 !  6
 assign (resid 570 and name   hn )(resid 570 and name  hb2 )    5.50 3.60 0.00 !  2
 assign (resid 570 and name   hn )(resid 570 and name  he3 )    3.70 1.80 0.00 !  6
 assign (resid 570 and name  he3 )(resid 569 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 570 and name  he3 )(resid 574 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 570 and name  hz3 )(resid 574 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 570 and name  hz3 )(resid 627 and name hg2+ )    4.51 2.61 0.00 !  4
 assign (resid 571 and name   hn )(resid 572 and name   hn )    4.51 2.61 0.00 !  4
 assign (resid 571 and name   hn )(resid 571 and name  hb+ )    2.50 0.60 0.00 ! 10
 assign (resid 571 and name   hn )(resid 570 and name  hb1 )    4.97 3.07 0.00 !  3
 assign (resid 572 and name   ha )(resid 572 and name  hb+ )    3.04 1.14 0.00 !  8
 assign (resid 572 and name   hn )(resid 572 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 572 and name   hn )(resid 573 and name   hn )    3.04 1.14 0.00 !  8
 assign (resid 572 and name   hn )(resid 571 and name  hb+ )    3.35 1.45 0.00 !  7
 assign (resid 572 and name   hn )(resid 572 and name  hb+ )    4.08 2.18 0.00 !  5
 assign (resid 573 and name   ha )(resid 629 and name   ha )    3.35 1.45 0.00 !  7
 assign (resid 573 and name   ha )(resid 627 and name hg2+ )    5.50 3.60 0.00 !  1
 assign (resid 573 and name   hn )(resid 572 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 573 and name   hn )(resid 573 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 574 and name   ha )(resid 569 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 574 and name   ha )(resid 569 and name  hb+ )    5.50 3.60 0.00 !  1
 assign (resid 574 and name   ha )(resid 574 and name  hb+ )    2.50 0.60 0.00 ! 10
 assign (resid 574 and name   hn )(resid 574 and name   ha )    3.70 1.80 0.00 !  6
 assign (resid 574 and name   hn )(resid 573 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 574 and name   hn )(resid 629 and name   ha )    5.50 3.60 0.00 !  2
 assign (resid 574 and name   hn )(resid 574 and name  hb+ )    5.50 3.60 0.00 !  2
 assign (resid 574 and name   hn )(resid 574 and name  hd+ )    3.70 1.80 0.00 !  6
 assign (resid 574 and name  hd+ )(resid 574 and name   ha )    4.97 3.07 0.00 !  3
 assign (resid 574 and name  hd+ )(resid 573 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 574 and name  hd+ )(resid 576 and name hg2+ )    2.75 0.85 0.00 !  9
 assign (resid 574 and name  he+ )(resid 637 and name  hd+ )    3.04 1.14 0.00 !  8
 assign (resid 574 and name  he+ )(resid 576 and name hg1+ )    5.50 3.60 0.00 !  2
 assign (resid 574 and name  he+ )(resid 576 and name hg2+ )    2.50 0.60 0.00 ! 10
 assign (resid 574 and name  hz )(resid 637 and name  hd+ )     2.75 0.85 0.00 !  9
 assign (resid 575 and name   ha )(resid 627 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 575 and name   ha )(resid 575 and name  hb2 )    4.08 2.18 0.00 !  5
 assign (resid 575 and name   ha )(resid 627 and name hg2+ )    5.50 3.60 0.00 !  2
 assign (resid 575 and name   hn )(resid 574 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 575 and name   hn )(resid 575 and name   ha )    5.50 3.60 0.00 !  2
 assign (resid 575 and name   hn )(resid 574 and name  hb+ )    2.75 0.85 0.00 !  9
 assign (resid 575 and name   hn )(resid 575 and name  hb1 )    3.70 1.80 0.00 !  6
 assign (resid 575 and name hd2+ )(resid 575 and name  hb1 )    3.35 1.45 0.00 !  7
 assign (resid 576 and name   hb )(resid 576 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 576 and name   hn )(resid 575 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 576 and name   hn )(resid 576 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 576 and name   hn )(resid 576 and name   hb )    4.08 2.18 0.00 !  5
 assign (resid 576 and name   hn )(resid 626 and name   hn )    4.08 2.18 0.00 !  5
 assign (resid 576 and name   hn )(resid 576 and name hg1+ )    5.50 3.60 0.00 !  1
 assign (resid 576 and name   hn )(resid 576 and name hg++ )    4.08 2.18 0.00 !  5
 assign (resid 576 and name hg1+ )(resid 566 and name   ha )    3.70 1.80 0.00 !  6
 assign (resid 576 and name hg2+ )(resid 566 and name   ha )    3.70 1.80 0.00 !  6
 assign (resid 576 and name hg1+ )(resid 576 and name   ha )    2.75 0.85 0.00 !  9
 assign (resid 576 and name hg2+ )(resid 576 and name   ha )    3.35 1.45 0.00 !  7
 assign (resid 577 and name   hn )(resid 577 and name   hb )    3.35 1.45 0.00 !  7
 assign (resid 577 and name   hn )(resid 576 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 577 and name   hn )(resid 577 and name hg2+ )    5.50 3.60 0.00 !  2
 assign (resid 577 and name   hn )(resid 576 and name hg1+ )    3.04 1.14 0.00 !  8
 assign (resid 577 and name   hn )(resid 576 and name hg2+ )    4.97 3.07 0.00 !  3
 assign (resid 578 and name   hh )(resid 628 and name   hz )    4.51 2.61 0.00 !  4
 assign (resid 578 and name   hh )(resid 637 and name   ha )    5.50 3.60 0.00 !  2
 assign (resid 578 and name   hh )(resid 564 and name  hb+ )    3.70 1.80 0.00 !  6
 assign (resid 578 and name   hh )(resid 628 and name  he+ )    4.08 2.18 0.00 !  5
 assign (resid 578 and name   hh )(resid 590 and name hd++ )    5.50 3.60 0.00 !  2
 assign (resid 578 and name   hh )(resid 637 and name  hd+ )    3.35 1.45 0.00 !  7
 assign (resid 578 and name   hh )(resid 637 and name  hg+ )    2.50 0.60 0.00 ! 10
 assign (resid 578 and name   hn )(resid 578 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 578 and name   hn )(resid 578 and name  hb2 )    3.70 1.80 0.00 !  6
 assign (resid 578 and name   hn )(resid 578 and name  hd+ )    4.08 2.18 0.00 !  5
 assign (resid 578 and name   hn )(resid 577 and name hg2+ )    3.35 1.45 0.00 !  7
 assign (resid 578 and name  hd+ )(resid 564 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 578 and name  hd+ )(resid 564 and name  hb+ )    2.50 0.60 0.00 ! 10
 assign (resid 578 and name  he+ )(resid 564 and name  hb+ )    2.75 0.85 0.00 !  9
 assign (resid 579 and name   ha )(resid 579 and name  hb+ )    3.70 1.80 0.00 !  6
 assign (resid 579 and name   hn )(resid 579 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 579 and name   hn )(resid 578 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 579 and name   hn )(resid 579 and name  hb+ )    3.70 1.80 0.00 !  6
 assign (resid 579 and name   hn )(resid 578 and name  hb1 )    4.97 3.07 0.00 !  3
 assign (resid 579 and name   hn )(resid 562 and name hg++ )    4.97 3.07 0.00 !  3
 assign (resid 580 and name   hn )(resid 623 and name   ha )    4.97 3.07 0.00 !  3
 assign (resid 580 and name   hn )(resid 580 and name   hb )    3.04 1.14 0.00 !  8
 assign (resid 580 and name   hn )(resid 580 and name hg2+ )    3.04 1.14 0.00 !  8
 assign (resid 580 and name   hn )(resid 580 and name hg1+ )    5.50 3.60 0.00 !  2
 assign (resid 580 and name hg2+ )(resid 579 and name   ha )    4.51 2.61 0.00 !  4
assign (resid 580 and name hg1+ )(resid 579 and name   ha )    5.50 3.60 0.00 !  1
 assign (resid 580 and name hg1+ )(resid 562 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 580 and name hg2+ )(resid 562 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 580 and name hg2+ )(resid 562 and name   hb )    3.70 1.80 0.00 !  6
 assign (resid 580 and name hg1+ )(resid 562 and name   hb )    5.50 3.60 0.00 !  2
 assign (resid 580 and name hg1+ )(resid 580 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 580 and name hg2+ )(resid 580 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 580 and name hg2+ )(resid 562 and name hg++ )    2.50 0.60 0.00 ! 11
 assign (resid 580 and name hg1+ )(resid 562 and name hg++ )    3.35 1.45 0.00 !  7
 assign (resid 581 and name   hn )(resid 561 and name   hn )    3.70 1.80 0.00 !  6
 assign (resid 581 and name   hn )(resid 581 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 581 and name   hn )(resid 562 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 581 and name   hn )(resid 580 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 581 and name   hn )(resid 581 and name  hb+ )    4.08 2.18 0.00 !  5
 assign (resid 581 and name   hn )(resid 562 and name hg++ )    4.51 2.61 0.00 !  4
 assign (resid 581 and name   hn )(resid 580 and name hg2+ )    5.50 3.60 0.00 !  2
 assign (resid 581 and name   hn )(resid 580 and name hg1+ )    3.35 1.45 0.00 !  7
 assign (resid 582 and name   hn )(resid 581 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 582 and name   hn )(resid 582 and name  ha+ )    5.50 3.60 0.00 !  2
 assign (resid 583 and name   hb+ )(resid 583 and name   ha )   4.97 3.07 0.00 !  3
 assign (resid 583 and name   hn )(resid 582 and name   ha+ )   4.51 2.61 0.00 !  4
 assign (resid 583 and name   hn )(resid 583 and name  hb+ )    3.35 1.45 0.00 !  7
 assign (resid 583 and name   hn )(resid 580 and name hg2+ )    4.08 2.18 0.00 !  5
 assign (resid 584 and name   ha )(resid 584 and name  hb+ )    2.75 0.85 0.00 !  9
 assign (resid 584 and name   hn )(resid 582 and name   hn )    5.50 3.60 0.00 !  2
 assign (resid 584 and name   hn )(resid 585 and name   hn )    5.50 3.60 0.00 !  2
 assign (resid 585 and name   hn )(resid 585 and name   ha )    3.70 1.80 0.00 !  6
 assign (resid 586 and name   hd1 )(resid 586 and name  hb+ )   3.70 1.80 0.00 !  6
 assign (resid 586 and name   hn )(resid 585 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 586 and name   hn )(resid 586 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 586 and name   hn )(resid 585 and name  hb+ )    4.51 2.61 0.00 !  4
 assign (resid 586 and name   hn )(resid 586 and name  hb+ )    4.51 2.61 0.00 !  4
 assign (resid 586 and name  he1 )(resid 622 and name   ha )    2.75 0.85 0.00 !  9
 assign (resid 586 and name  he1 )(resid 580 and name   hb )    4.97 3.07 0.00 !  3
 assign (resid 586 and name  he1 )(resid 615 and name  hb+ )    4.51 2.61 0.00 !  4
 assign (resid 586 and name  he1 )(resid 622 and name  hb1 )    4.97 3.07 0.00 !  3
 assign (resid 586 and name  he3 )(resid 586 and name  hb+ )    3.35 1.45 0.00 !  7
 assign (resid 586 and name  he1 )(resid 580 and name hg1+ )    3.70 1.80 0.00 !  6
 assign (resid 586 and name  hh2 )(resid 615 and name  hb+ )    4.97 3.07 0.00 !  3
 assign (resid 586 and name  hz3 )(resid 615 and name  hb+ )    2.75 0.85 0.00 !  9
 assign (resid 587 and name   hn )(resid 586 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 587 and name   hn )(resid 587 and name hg++ )    4.51 2.61 0.00 !  4
 assign (resid 588 and name   ha )(resid 588 and name hg++ )    3.70 1.80 0.00 !  6
 assign (resid 588 and name   hb )(resid 588 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 588 and name   hb )(resid 586 and name  hz3 )    5.50 3.60 0.00 !  2
 assign (resid 588 and name   hn )(resid 615 and name   hn )    4.08 2.18 0.00 !  5
 assign (resid 588 and name   hn )(resid 614 and name   ha )    5.50 3.60 0.00 !  1
 assign (resid 588 and name   hn )(resid 587 and name   ha )    3.35 1.45 0.00 !  7
 assign (resid 588 and name   hn )(resid 588 and name   ha )    4.97 3.07 0.00 !  3
 assign (resid 588 and name   hn )(resid 615 and name  hb+ )    4.97 3.07 0.00 !  3
 assign (resid 588 and name   hn )(resid 586 and name  he3 )    3.70 1.80 0.00 !  6
 assign (resid 588 and name   hn )(resid 586 and name  hz3 )    5.50 3.60 0.00 !  2
 assign (resid 588 and name hg++ )(resid 586 and name  hz3 )    3.35 1.45 0.00 !  7
 assign (resid 589 and name   hn )(resid 589 and name   hb )    4.08 2.18 0.00 !  5
 assign (resid 589 and name   hn )(resid 640 and name   hn )    3.70 1.80 0.00 !  6
 assign (resid 590 and name   ha )(resid 590 and name hd++ )    4.08 2.18 0.00 !  5
 assign (resid 590 and name   hn )(resid 590 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 590 and name   hn )(resid 590 and name   hg )    4.08 2.18 0.00 !  5
 assign (resid 590 and name   hn )(resid 589 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 590 and name   hn )(resid 614 and name   ha )    4.97 3.07 0.00 !  3
 assign (resid 590 and name   hn )(resid 613 and name   hn )    4.08 2.18 0.00 !  5
 assign (resid 590 and name   hn )(resid 590 and name  hb+ )    3.35 1.45 0.00 !  7
 assign (resid 590 and name   hn )(resid 590 and name hd++ )    4.51 2.61 0.00 !  4
 assign (resid 590 and name   hn )(resid 589 and name hg2+ )    3.70 1.80 0.00 !  6
 assign (resid 591 and name   hn )(resid 639 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 592 and name   ha )(resid 592 and name  hb1 )    3.35 1.45 0.00 !  7
 assign (resid 592 and name   ha )(resid 592 and name hd++ )    3.04 1.14 0.00 !  8
 assign (resid 592 and name   hn )(resid 592 and name   ha )    3.70 1.80 0.00 !  6
 assign (resid 592 and name   hn )(resid 612 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 592 and name   hn )(resid 591 and name  ha+ )    2.50 0.60 0.00 ! 11
 !assign (resid 592 and name   hn )(resid 592 and name  hb2 )    3.04 1.14 0.00 !  8
 assign (resid 592 and name   hn )(resid 592 and name hd++ )    3.04 1.14 0.00 !  8
 assign (resid 593 and name   hn )(resid 593 and name  hb2 )    4.08 2.18 0.00 !  5
 assign (resid 593 and name   hn )(resid 593 and name hd2+ )    4.08 2.18 0.00 !  5
 assign (resid 593 and name hd2+ )(resid 635 and name  hb+ )    3.04 1.14 0.00 !  8
 assign (resid 593 and name hd2+ )(resid 593 and name  hb2 )    3.04 1.14 0.00 !  8
 assign (resid 593 and name hd2+ )(resid 592 and name   ha )    5.50 3.60 0.00 !  2
 assign (resid 594 and name   hn )(resid 593 and name   ha )    3.04 1.14 0.00 !  8
 assign (resid 594 and name   hn )(resid 594 and name  ha+ )    3.35 1.45 0.00 !  7
! assign (resid 594 and name   hn )(resid 593 and name  hb1 )    5.50 3.60 0.00 !  2
 assign (resid 595 and name   hn )(resid 596 and name   hn )    4.08 2.18 0.00 !  5
! assign (resid 595 and name   hn )(resid 595 and name  ha+ )    3.35 1.45 0.00 !  7
 assign (resid 596 and name   hn )(resid 596 and name   ha )    3.35 1.45 0.00 !  7
 assign (resid 596 and name   hn )(resid 595 and name  ha+ )    4.51 2.61 0.00 !  4
 assign (resid 596 and name   hn )(resid 596 and name  hb2 )    3.04 1.14 0.00 !  8
 assign (resid 596 and name   hn )(resid 596 and name  hg+ )    2.75 0.85 0.00 !  9
 assign (resid 596 and name he2+ )(resid 596 and name   ha )    4.97 3.07 0.00 !  3
 assign (resid 596 and name he2+ )(resid 596 and name  hg+ )    3.35 1.45 0.00 !  7
 assign (resid 597 and name   ha )(resid 610 and name   ha )    3.35 1.45 0.00 !  7
 assign (resid 597 and name   ha )(resid 597 and name  hb+ )    2.50 0.60 0.00 ! 11
 assign (resid 597 and name   hn )(resid 597 and name   ha )    4.08 2.18 0.00 !  5
 assign (resid 597 and name   hn )(resid 597 and name  hb+ )    5.50 3.60 0.00 !  2
 assign (resid 597 and name   hn )(resid 629 and name  hb2 )    4.51 2.61 0.00 !  4
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 assign (resid 598 and name   hn )(resid 597 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 598 and name   hn )(resid 598 and name   hb )    2.75 0.85 0.00 !  9
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 assign (resid 598 and name hg2+ )(resid 598 and name   ha )    2.50 0.60 0.00 ! 10
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 assign (resid 599 and name   hn )(resid 598 and name   ha )    2.50 0.60 0.00 ! 10
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! assign (resid 599 and name he2+ )(resid 599 and name  hg+ )    4.97 3.07 0.00 !  3
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! assign (resid 603 and name   hn )(resid 602 and name  hb1 )    4.51 2.61 0.00 !  4
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! assign (resid 613 and name   hn )(resid 613 and name hg2+ )    3.70 1.80 0.00 !  6
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 assign (resid 642 and name   hn )(resid 641 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 642 and name   hn )(resid 642 and name  hb+ )    3.04 1.14 0.00 !  8
 assign (resid 643 and name   hb )(resid 643 and name   ha )    3.70 1.80 0.00 !  6
 assign (resid 643 and name   hn )(resid 642 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 643 and name   hn )(resid 644 and name   hn )    4.97 3.07 0.00 !  3
 assign (resid 643 and name   hn )(resid 643 and name   ha )    3.70 1.80 0.00 !  6
 assign (resid 643 and name   hn )(resid 643 and name   hb )    5.50 3.60 0.00 !  1
 assign (resid 643 and name   hn )(resid 642 and name  hb+ )    2.75 0.85 0.00 !  9
 assign (resid 643 and name   hn )(resid 643 and name hg2+ )    2.50 0.60 0.00 ! 10
 assign (resid 643 and name hg2+ )(resid 643 and name   ha )    2.75 0.85 0.00 !  9
 assign (resid 644 and name   hn )(resid 643 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 644 and name   hn )(resid 644 and name  ha+ )    2.50 0.60 0.00 ! 11
 assign (resid 561 and name   hn )(resid 561 and name  hb+ )    4.51 2.61 0.00 !  4
 assign (resid 561 and name   hn )(resid 561 and name   ha )    4.51 2.61 0.00 !  4
 assign (resid 562 and name   hn )(resid 561 and name  hb+ )    3.35 1.45 0.00 !  7
 assign (resid 564 and name   hn )(resid 564 and name  hb+ )    3.04 1.14 0.00 !  8
 assign (resid 565 and name   hn )(resid 564 and name   ha )    2.50 0.60 0.00 ! 10
 assign (resid 565 and name   hn )(resid 564 and name  hb+ )    4.51 2.61 0.00 !  4
! assign (resid 571 and name   hn )(resid 570 and name  hb+ )    4.97 3.07 0.00 !  3
! assign (resid 575 and name   hn )(resid 575 and name  hb+ )    3.70 1.80 0.00 !  6
 assign (resid 589 and name   hn )(resid 589 and name hg2+ )    4.51 2.61 0.00 !  4
 assign (resid 615 and name   hn )(resid 589 and name   ha )    5.50 3.60 0.00 !  2
 assign (resid 593 and name   hn )(resid 593 and name   ha )    3.70 1.80 0.00 !  6
 assign (resid 598 and name   hn )(resid 598 and name   ha )    4.97 3.07 0.00 !  3
 assign (resid 605 and name   hn )(resid 605 and name   ha )    5.50 3.60 0.00 !  2
 assign (resid 606 and name   hn )(resid 605 and name   ha )    2.75 0.85 0.00 !  9
 assign (resid 620 and name   hn )(resid 620 and name   ha )    4.97 3.07 0.00 !  3
 assign (resid 621 and name   hn )(resid 621 and name  ha+ )    3.35 1.45 0.00 !  7
 assign (resid 622 and name   hn )(resid 621 and name  ha+ )    4.08 2.18 0.00 !  5
 assign (resid 627 and name   hn )(resid 627 and name   hb )    4.51 2.61 0.00 !  4
! assign (resid 641 and name   hn )(resid 641 and name  hb1 )    4.51 2.61 0.00 !  4
!
! These constraints added 21 August 2000
 assign (resid 642 and name   hn )        (resid 643 and name   hn ) 5.50 3.60 0.00 !  4
 assign (resid 642 and name   hn )        (resid 641 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 642 and name   hn )        (resid 641 and name  hb1 ) 5.50 3.60 0.00 !  4
 assign (resid 642 and name   hn )        (resid 641 and name  hb2 ) 5.50 3.60 0.00 !  4
 assign (resid 588 and name   hn )        (resid 588 and name   hb ) 3.35 1.45 0.00 !  7
 assign (resid 588 and name   hn )        (resid 588 and name hg++ ) 3.35 1.45 0.00 !  7
 assign (resid 599 and name   hn )        (resid 598 and name   hb ) 6.00 3.60 0.00 !  2
 assign (resid 599 and name   hn )        (resid 599 and name  hg+ ) 6.00 3.60 0.00 !  2
 assign (resid 566 and name   hn )        (resid 566 and name  hd+ ) 6.00 3.60 0.00 !  3
 assign (resid 566 and name   hn )        (resid 565 and name hg1+ ) 3.04 1.14 0.00 !  8
 assign (resid 566 and name   hn )        (resid 576 and name hg1+ ) 6.00 3.60 0.00 !  2
 assign (resid 586 and name  he1 )        (resid 586 and name  hz2 ) 2.75 0.85 0.00 !  9
 assign (resid 586 and name  he1 )        (resid 617 and name  hb+ ) 6.00 3.60 0.00 !  2
 assign (resid 606 and name   hn )        (resid 607 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 606 and name   hn )        (resid 605 and name  hb+ ) 3.04 1.14 0.00 !  8
 assign (resid 580 and name   hn )        (resid 579 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 580 and name   hn )        (resid 579 and name   ha ) 2.50 0.60 0.00 ! 11
 assign (resid 580 and name   hn )        (resid 580 and name   ha ) 4.51 2.61 0.00 !  5
 assign (resid 580 and name   hn )        (resid 579 and name  hb2 ) 6.00 3.60 0.00 !  3
 assign (resid 602 and name  he1 )        (resid 625 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 602 and name  he1 )        (resid 602 and name  hz2 ) 3.04 1.14 0.00 !  8
 assign (resid 602 and name  he1 )        (resid 602 and name  hd1 ) 2.50 0.60 0.00 ! 10
 assign (resid 602 and name  he1 )        (resid 603 and name  hb+ ) 6.00 3.60 0.00 !  2
 assign (resid 613 and name   hn )        (resid 614 and name   hn ) 6.00 3.60 0.00 !  1
 assign (resid 613 and name   hn )        (resid 612 and name   hb ) 5.50 3.60 0.00 !  4
 assign (resid 613 and name   hn )        (resid 590 and name   hg ) 6.00 3.60 0.00 !  2
 assign (resid 613 and name   hn )        (resid 590 and name  hb1 ) 4.51 2.61 0.00 !  5
 assign (resid 578 and name   hn )        (resid 578 and name  he+ ) 6.00 3.60 0.00 !  1
 assign (resid 578 and name   hn )        (resid 577 and name   ha ) 3.04 1.14 0.00 !  8
 assign (resid 590 and name   hn )        (resid 614 and name   hn ) 6.00 3.60 0.00 !  1
 assign (resid 590 and name   hn )        (resid 612 and name   ha ) 6.00 3.60 0.00 !  1
 assign (resid 590 and name   hn )        (resid 591 and name   ha+ ) 6.00 3.60 0.00 !  1
 assign (resid 615 and name   hn )        (resid 614 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 592 and name   hn )        (resid 593 and name   hn ) 6.00 3.60 0.00 !  1
 assign (resid 592 and name   hn )        (resid 592 and name  hb1 ) 3.35 1.45 0.00 !  7
 assign (resid 592 and name   hn )        (resid 613 and name hg2+ ) 6.00 3.60 0.00 !  2
 assign (resid 564 and name   hn )        (resid 563 and name  hb+ ) 3.04 1.14 0.00 !  8
 assign (resid 564 and name   hn )        (resid 565 and name hg2+ ) 5.50 3.60 0.00 !  4
 assign (resid 570 and name   hn )        (resid 573 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 570 and name   hn )        (resid 574 and name   ha ) 5.50 3.60 0.00 !  4
 assign (resid 570 and name   hn )        (resid 574 and name  hb+ ) 6.00 3.60 0.00 !  3
 assign (resid 570 and name   hn )        (resid 569 and name  hb+ ) 3.70 1.80 0.00 !  6
 assign (resid 628 and name   hn )        (resid 574 and name  he+ ) 6.00 3.60 0.00 !  2
 assign (resid 628 and name   hn )        (resid 627 and name   hb ) 6.00 3.60 0.00 !  2
 assign (resid 635 and name   hn )        (resid 593 and name hd2+ ) 6.00 3.60 0.00 !  1
 assign (resid 589 and name   hn )        (resid 639 and name   ha ) 5.50 3.60 0.00 !  4
 assign (resid 589 and name   hn )        (resid 588 and name   ha ) 2.50 0.60 0.00 ! 11
 assign (resid 589 and name   hn )        (resid 641 and name   ha ) 4.51 2.61 0.00 !  5
 assign (resid 589 and name   hn )        (resid 640 and name   hb ) 6.00 3.60 0.00 !  1
 assign (resid 589 and name   hn )        (resid 640 and name hg2+ ) 6.00 3.60 0.00 !  2
 assign (resid 612 and name   hn )        (resid 611 and name   hn ) 5.50 3.60 0.00 !  4
 assign (resid 612 and name   hn )        (resid 592 and name hd++ ) 5.50 3.60 0.00 !  4
 assign (resid 563 and name   hn )        (resid 578 and name   ha ) 6.00 3.60 0.00 !  3
 assign (resid 563 and name   hn )        (resid 580 and name   ha ) 4.51 2.61 0.00 !  5
 assign (resid 563 and name   hn )        (resid 579 and name  hb2 ) 6.00 3.60 0.00 !  2
 assign (resid 563 and name   hn )        (resid 562 and name   hb ) 4.51 2.61 0.00 !  5
 assign (resid 563 and name   hn )        (resid 562 and name hg++ ) 2.75 0.85 0.00 !  9
 assign (resid 563 and name   hn )        (resid 580 and name hg2+ ) 6.00 3.60 0.00 !  2
 assign (resid 605 and name   hn )        (resid 604 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 605 and name   hn )        (resid 615 and name   ha ) 6.00 3.60 0.00 !  3
 assign (resid 605 and name   hn )        (resid 618 and name  hb+ ) 6.00 3.60 0.00 !  2
 assign (resid 565 and name   hn )        (resid 566 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 565 and name   hn )        (resid 578 and name   ha ) 6.00 3.60 0.00 !  3
 assign (resid 565 and name   hn )        (resid 576 and name   ha ) 6.00 3.60 0.00 !  2
 assign (resid 565 and name   hn )        (resid 565 and name   ha ) 3.70 1.80 0.00 !  6
 assign (resid 565 and name   hn )        (resid 577 and name   hb ) 5.50 3.60 0.00 !  4
 assign (resid 624 and name   hn )        (resid 623 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 624 and name   hn )        (resid 624 and name  he+ ) 6.00 3.60 0.00 !  2
 assign (resid 624 and name   hn )        (resid 578 and name  hb2 ) 6.00 3.60 0.00 !  3
 assign (resid 571 and name   hn )        (resid 570 and name  hd1 ) 6.00 3.60 0.00 !  2
 assign (resid 627 and name   hn )        (resid 628 and name   hn ) 6.00 3.60 0.00 !  1
 assign (resid 627 and name   hn )        (resid 601 and name   ha ) 4.51 2.61 0.00 !  5
 assign (resid 627 and name   hn )        (resid 626 and name   hb ) 6.00 3.60 0.00 !  3
 assign (resid 627 and name   hn )        (resid 598 and name hg1+ ) 5.50 3.60 0.00 !  4
 assign (resid 639 and name   hn )        (resid 638 and name   hn ) 5.50 3.60 0.00 !  4
 assign (resid 639 and name   hn )        (resid 578 and name  he+ ) 6.00 3.60 0.00 !  2
 assign (resid 598 and name   hn )        (resid 599 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 616 and name   hn )        (resid 604 and name   ha ) 6.00 3.60 0.00 !  2
 assign (resid 616 and name   hn )        (resid 616 and name  hd+ ) 6.00 3.60 0.00 !  1
 assign (resid 596 and name   hn )        (resid 592 and name  hb2 ) 6.00 3.60 0.00 !  2
 assign (resid 577 and name   hn )        (resid 576 and name   hb ) 3.35 1.45 0.00 !  7
 assign (resid 577 and name   hn )        (resid 567 and name  ha+ ) 2.50 0.60 0.00 ! 10
 assign (resid 577 and name   hn )        (resid 567 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 629 and name   hn )        (resid 599 and name  hb2 ) 6.00 3.60 0.00 !  1
 assign (resid 576 and name   hn )        (resid 628 and name  he+ ) 6.00 3.60 0.00 !  3
 assign (resid 576 and name   hn )        (resid 628 and name  hd+ ) 6.00 3.60 0.00 !  1
 assign (resid 576 and name   hn )        (resid 627 and name   ha ) 5.50 3.60 0.00 !  4
 assign (resid 576 and name   hn )        (resid 575 and name  hb2 ) 4.51 2.61 0.00 !  5
 assign (resid 585 and name   hn )        (resid 586 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 585 and name   hn )        (resid 584 and name   ha ) 4.51 2.61 0.00 !  5
 assign (resid 585 and name   hn )        (resid 585 and name  hb+ ) 3.04 1.14 0.00 !  8
 assign (resid 575 and name   hn )        (resid 570 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 575 and name   hn )        (resid 570 and name  he3 ) 6.00 3.60 0.00 !  3
 assign (resid 575 and name   hn )        (resid 570 and name  hz3 ) 6.00 3.60 0.00 !  3
 assign (resid 569 and name   hn )        (resid 568 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 569 and name   hn )        (resid 569 and name  hb+ ) 6.00 3.60 0.00 !  3
 assign (resid 569 and name   hn )        (resid 569 and name  hg+ ) 4.51 2.61 0.00 !  5
 assign (resid 569 and name   hn )        (resid 568 and name  hb1 ) 3.70 1.80 0.00 !  6
 assign (resid 573 and name   hn )        (resid 570 and name  he3 ) 6.00 3.60 0.00 !  2
 assign (resid 573 and name   hn )        (resid 573 and name  hb+ ) 3.35 1.45 0.00 !  7
 assign (resid 607 and name   hn )        (resid 616 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 618 and name   hn )        (resid 605 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 618 and name   hn )        (resid 617 and name  hb+ ) 3.70 1.80 0.00 !  6
 assign (resid 584 and name   hn )        (resid 584 and name   ha ) 5.50 3.60 0.00 !  4
 assign (resid 584 and name   hn )        (resid 583 and name   hn ) 6.00 3.60 0.00 !  1
 assign (resid 593 and name   hn )        (resid 596 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 593 and name   hn )        (resid 637 and name   ha ) 6.00 3.60 0.00 !  2
 assign (resid 593 and name   hn )        (resid 592 and name   ha ) 2.75 0.85 0.00 !  9
 assign (resid 593 and name   hn )        (resid 596 and name  hg+ ) 6.00 3.60 0.00 !  1
 assign (resid 593 and name   hn )        (resid 593 and name  hb1 ) 4.51 2.61 0.00 !  5
 assign (resid 593 and name   hn )        (resid 596 and name  hb2 ) 4.51 2.61 0.00 !  5
 assign (resid 593 and name   hn )        (resid 592 and name  hb2 ) 4.51 2.61 0.00 !  5
 assign (resid 593 and name   hn )        (resid 592 and name hd++ ) 4.51 2.61 0.00 !  5
 assign (resid 586 and name   hn )        (resid 584 and name   ha ) 6.00 3.60 0.00 !  1
 assign (resid 586 and name   hn )        (resid 617 and name  hd+ ) 5.50 3.60 0.00 !  4
 assign (resid 586 and name   hn )        (resid 617 and name  hg+ ) 3.35 1.45 0.00 !  7
 assign (resid 586 and name   hn )        (resid 587 and name hg++ ) 6.00 3.60 0.00 !  1
 assign (resid 587 and name   hn )        (resid 586 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 587 and name   hn )        (resid 588 and name   ha ) 6.00 3.60 0.00 !  1
 assign (resid 587 and name   hn )        (resid 586 and name  hb+ ) 3.35 1.45 0.00 !  7
 assign (resid 614 and name   hn )        (resid 607 and name   hb ) 5.50 3.60 0.00 !  4
 assign (resid 614 and name   hn )        (resid 613 and name   hb ) 5.50 3.60 0.00 !  4
 assign (resid 566 and name   he )        (resid 566 and name   ha ) 6.00 3.60 0.00 !  2
 assign (resid 626 and name   hn )        (resid 578 and name  he+ ) 6.00 3.60 0.00 !  2
 assign (resid 626 and name   hn )        (resid 578 and name  hd+ ) 6.00 3.60 0.00 !  2
 assign (resid 626 and name   hn )        (resid 575 and name   ha ) 6.00 3.60 0.00 !  2
 assign (resid 626 and name   hn )        (resid 576 and name   hb ) 6.00 3.60 0.00 !  1
 assign (resid 602 and name   hn )        (resid 603 and name   hn ) 6.00 3.60 0.00 !  1
 assign (resid 602 and name   hn )        (resid 624 and name  hd+ ) 6.00 3.60 0.00 !  1
 assign (resid 602 and name   hn )        (resid 602 and name  hb1 ) 6.00 3.60 0.00 !  3
 assign (resid 602 and name   hn )        (resid 624 and name  hb+ ) 6.00 3.60 0.00 !  1
 assign (resid 602 and name   hn )        (resid 625 and name  ha+ ) 6.00 3.60 0.00 !  2
 assign (resid 644 and name   hn )        (resid 643 and name   hb ) 3.70 1.80 0.00 !  6
 assign (resid 644 and name   hn )        (resid 643 and name hg2+ ) 5.50 3.60 0.00 !  4
 assign (resid 622 and name   hn )        (resid 623 and name  hb+ ) 4.51 2.61 0.00 !  5
 assign (resid 560 and name   hn )        (resid 560 and name   ha ) 3.35 1.45 0.00 !  7
 assign (resid 579 and name   hn )        (resid 562 and name   ha ) 6.00 3.60 0.00 !  3
 assign (resid 608 and name   hn )        (resid 607 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 608 and name   hn )        (resid 609 and name   hn ) 6.00 3.60 0.00 !  3
 assign (resid 608 and name   hn )        (resid 613 and name hg1+ ) 6.00 3.60 0.00 !  3
 assign (resid 633 and name   hn )        (resid 631 and name   hn ) 6.00 3.60 0.00 !  1
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 assign (resid 633 and name   hn )        (resid 632 and name  ha+ ) 3.70 1.80 0.00 !  6
 assign (resid 633 and name   hn )        (resid 630 and name  hg+ ) 4.51 2.61 0.00 !  5
 assign (resid 620 and name   hn )        (resid 620 and name  hb+ ) 3.70 1.80 0.00 !  6
 assign (resid 620 and name   hn )        (resid 621 and name  ha+ ) 6.00 3.60 0.00 !  1
 assign (resid 574 and name   hn )        (resid 570 and name  he3 ) 6.00 3.60 0.00 !  1
 assign (resid 574 and name   hn )        (resid 570 and name  hz3 ) 6.00 3.60 0.00 !  1
 assign (resid 574 and name   hn )        (resid 628 and name  hd+ ) 6.00 3.60 0.00 !  1
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 assign (resid 574 and name   hn )        (resid 627 and name hg2+ ) 4.51 2.61 0.00 !  5
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 assign (resid 610 and name   hn )        (resid 598 and name   hn ) 6.00 3.60 0.00 !  1
 assign (resid 593 and name hd2+ )        (resid 596 and name he2+ ) 5.50 3.60 0.00 !  4
 assign (resid 593 and name hd2+ )        (resid 596 and name he2+ ) 5.50 3.60 0.00 !  4
 assign (resid 561 and name   hn )        (resid 562 and name hg++ ) 6.00 3.60 0.00 !  1
 assign (resid 567 and name   hn )        (resid 576 and name hg1+ ) 5.50 3.60 0.00 !  4
 assign (resid 567 and name   hn )        (resid 565 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 567 and name   hn )        (resid 575 and name  hb1 ) 5.50 3.60 0.00 !  4
 assign (resid 595 and name   hn )        (resid 594 and name   hn ) 3.70 1.80 0.00 !  6
 assign (resid 631 and name   hn )        (resid 629 and name   ha ) 6.00 3.60 0.00 !  2
 assign (resid 631 and name   hn )        (resid 633 and name  hb+ ) 6.00 3.60 0.00 !  1
 assign (resid 631 and name   hn )        (resid 629 and name  hb1 ) 5.50 3.60 0.00 !  4
 assign (resid 631 and name   hn )        (resid 630 and name  hg+ ) 3.70 1.80 0.00 !  6
 assign (resid 604 and name   hn )        (resid 602 and name   hn ) 6.00 3.60 0.00 !  2
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 assign (resid 604 and name   hn )        (resid 602 and name  hb2 ) 6.00 3.60 0.00 !  2
 assign (resid 604 and name   hn )        (resid 624 and name  hb+ ) 5.50 3.60 0.00 !  4
 assign (resid 604 and name   hn )        (resid 624 and name   ha ) 6.00 3.60 0.00 !  1
 assign (resid 622 and name hd2+ )        (resid 622 and name   hn ) 5.50 3.60 0.00 !  4
 assign (resid 623 and name   hn )        (resid 621 and name  ha+ ) 6.00 3.60 0.00 !  2
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 assign (resid 603 and name   hn )        (resid 604 and name   ha ) 6.00 3.60 0.00 !  1
 assign (resid 640 and name   hn )        (resid 641 and name   hn ) 6.00 3.60 0.00 !  2
 assign (resid 640 and name   hn )        (resid 639 and name   hn ) 4.51 2.61 0.00 !  5
 assign (resid 640 and name   hn )        (resid 590 and name   ha ) 4.51 2.61 0.00 !  5
 assign (resid 640 and name   hn )        (resid 589 and name   hb ) 5.50 3.60 0.00 !  4
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 assign (resid 601 and name   hn )        (resid 602 and name   hn ) 6.00 3.60 0.00 !  2
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 assign (resid 601 and name   hn )        (resid 602 and name  he3 ) 6.00 3.60 0.00 !  2
 assign (resid 601 and name   hn )        (resid 601 and name  hb+ ) 4.51 2.61 0.00 !  5
 assign (resid 601 and name   hn )        (resid 626 and name hg++ ) 6.00 3.60 0.00 !  1
 assign (resid 631 and name hd2+ )        (resid 631 and name   ha ) 6.00 3.60 0.00 !  1
 assign (resid 631 and name hd2+ )        (resid 631 and name  hb2 ) 2.75 0.85 0.00 !  9
 assign (resid 611 and name   hn )        (resid 597 and name   ha ) 6.00 3.60 0.00 !  1
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 assign (resid 591 and name   hn )        (resid 590 and name   hn ) 6.00 3.60 0.00 !  1
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 assign (resid 591 and name   hn )        (resid 590 and name  hb+ ) 3.35 1.45 0.00 !  7
 assign (resid 591 and name   hn )        (resid 592 and name hd++ ) 4.51 2.61 0.00 !  5
 assign (resid 591 and name   hn )        (resid 590 and name   hg ) 6.00 3.60 0.00 !  2
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 assign (resid 597 and name   hn )        (resid 596 and name   hn ) 6.00 3.60 0.00 !  1
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 assign (resid 583 and name   hn )        (resid 561 and name   hn ) 6.00 3.60 0.00 !  1
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 assign (resid 575 and name hd2+ )        (resid 570 and name  hz3 ) 4.51 2.61 0.00 !  5
 assign (resid 596 and name he2+ )        (resid 593 and name  hb2 ) 6.00 3.60 0.00 !  1
 assign (resid 596 and name he2+ )        (resid 637 and name  hd+ ) 6.00 3.60 0.00 !  1
 assign (resid 596 and name he2+ )        (resid 637 and name  hb+ ) 6.00 3.60 0.00 !  1
 assign (resid 596 and name he2+ )        (resid 635 and name  hb+ ) 6.00 3.60 0.00 !  1
 assign (resid 603 and name hd++ )        (resid 624 and name   ha ) 5.50 3.60 0.00 !  4
 assign (resid 572 and name   hn )        (resid 573 and name   ha ) 6.00 3.60 0.00 !  1
 assign (resid 572 and name   hn )        (resid 571 and name   ha ) 6.00 3.60 0.00 !  3
 assign (resid 572 and name   hn )        (resid 570 and name  hb2 ) 5.50 3.60 0.00 !  4
 assign (resid 618 and name hd++ )        (resid 618 and name   ha ) 5.50 3.60 0.00 !  4
 assign (resid 625 and name   hn )        (resid 602 and name  hd1 ) 6.00 3.60 0.00 !  3
 assign (resid 625 and name   hn )        (resid 624 and name  hd+ ) 4.51 2.61 0.00 !  5
 assign (resid 619 and name   hn )        (resid 617 and name   ha ) 5.50 3.60 0.00 !  4
 assign (resid 619 and name   hn )        (resid 617 and name  hb+ ) 3.70 1.80 0.00 !  6
 assign (resid 632 and name   hn )        (resid 631 and name  hb2 ) 6.00 3.60 0.00 !  2
 assign (resid 573 and name   he )        (resid 629 and name  he+ ) 6.00 3.60 0.00 !  2
 assign (resid 573 and name   he )        (resid 573 and name  hd+ ) 4.51 2.61 0.00 !  5
 assign (resid 573 and name   he )        (resid 573 and name  hb+ ) 6.00 3.60 0.00 !  3
 assign (resid 616 and name   he )        (resid 616 and name  hd+ ) 3.04 1.14 0.00 !  8
 assign (resid 616 and name   he )        (resid 616 and name  hg+ ) 4.51 2.61 0.00 !  5
 assign (resid 613 and name   hn )        (resid 613 and name hg1+ ) 3.35 1.45 0.00 !  7
! assign (resid 565 and name   hn )        (resid 565 and name hg1+ ) 3.04 1.14 0.00 !  8
 assign (resid 593 and name hd2+ )        (resid 593 and name  hb1 ) 4.51 2.61 0.00 !  5
 assign (resid 603 and name   hn )        (resid 602 and name  hb2 ) 3.70 1.80 0.00 !  6
 assign (resid 594 and name   hn )        (resid 593 and name  hb2 ) 6.00 3.60 0.00 !  3
 assign (resid 575 and name hd2+ )        (resid 575 and name  hb2 ) 3.70 1.80 0.00 !  6
 assign (resid 565 and name   hn )        (resid 565 and name hg2+ ) 3.70 1.80 0.00 !  6
 assign (resid 567 and name   hn )        (resid 576 and name hg2+ ) 6.00 3.60 0.00 !  3
 assign (resid 613 and name   hn )        (resid 613 and name hg2+ ) 3.70 1.80 0.00 !  6
! Another set of new constraints
 assign (resid 644 and name   hn )        (resid 642 and name  hb+ ) 4.08 2.18 0.00 !  5
 assign (resid 573 and name   hn )        (resid 570 and name  hb2 ) 4.51 2.61 0.00 !  4
 assign (resid 632 and name   hn )        (resid 630 and name  hg+ ) 5.50 3.60 0.00 !  2
 assign (resid 624 and name  hd+ )        (resid 623 and name   ha ) 5.50 3.60 0.00 !  2
 assign (resid 629 and name  he+ )        (resid 573 and name  hd+ ) 4.51 2.61 0.00 !  4
 assign (resid 570 and name  he3 )        (resid 573 and name  hg+ ) 3.70 1.80 0.00 !  6
 assign (resid 628 and name  he+ )        (resid 576 and name   hb ) 3.04 1.14 0.00 !  8
 assign (resid 561 and name   hn )        (resid 580 and name hg1+ ) 4.51 2.61 0.00 !  4
 assign (resid 574 and name   hz )        (resid 636 and name   ha ) 4.51 2.61 0.00 !  4
 assign (resid 628 and name  hd+ )        (resid 598 and name   ha ) 3.70 1.80 0.00 !  6
 assign (resid 595 and name   hn )        (resid 595 and name  ha+ ) 2.75 0.85 0.00 !  9
 assign (resid 597 and name   ha )        (resid 598 and name hg2+ ) 4.51 2.61 0.00 !  4
 assign (resid 586 and name  hz3 )        (resid 586 and name  he3 ) 2.75 0.85 0.00 !  9
 assign (resid 602 and name  he3 )        (resid 601 and name   ha ) 3.35 1.45 0.00 !  7
 assign (resid 574 and name  hd+ )        (resid 637 and name  hd+ ) 4.97 3.07 0.00 !  3
 assign (resid 624 and name  hd+ )        (resid 601 and name  hb+ ) 4.97 3.07 0.00 !  3
 assign (resid 586 and name  hz2 )        (resid 580 and name hg2+ ) 5.50 3.60 0.00 !  2
 assign (resid 629 and name  he+ )        (resid 599 and name  hb2 ) 4.97 3.07 0.00 !  3
 assign (resid 600 and name   hn )        (resid 598 and name hg1+ ) 3.35 1.45 0.00 !  7
 assign (resid 586 and name  he3 )        (resid 615 and name  hb+ ) 5.50 3.60 0.00 !  2
 assign (resid 626 and name   hb )        (resid 628 and name  he+ ) 4.08 2.18 0.00 !  5
 assign (resid 586 and name  he3 )        (resid 587 and name hg++ ) 5.50 3.60 0.00 !  2
 assign (resid 610 and name   hn )        (resid 592 and name hd++ ) 5.50 3.60 0.00 !  2
 assign (resid 597 and name   hn )        (resid 592 and name hd++ ) 5.50 3.60 0.00 !  2
 assign (resid 574 and name  hd+ )        (resid 636 and name hg2+ ) 5.50 3.60 0.00 !  2
 assign (resid 574 and name  he+ )        (resid 636 and name hg2+ ) 4.97 3.07 0.00 !  3
 assign (resid 570 and name  hz3 )        (resid 575 and name  hb2 ) 5.50 3.60 0.00 !  2
 assign (resid 629 and name  hd+ )        (resid 573 and name  hg+ ) 4.08 2.18 0.00 !  5
 assign (resid 586 and name  he3 )        (resid 588 and name   hb ) 4.51 2.61 0.00 !  4
 assign (resid 630 and name   hn )        (resid 630 and name  hg+ ) 3.35 1.45 0.00 !  7
 assign (resid 592 and name   hn )        (resid 592 and name   hg ) 5.50 3.60 0.00 !  2
 assign (resid 590 and name hd++ )        (resid 606 and name hd++ ) 4.97 3.07 0.00 !  3
 assign (resid 626 and name hg++ )        (resid 606 and name hd++ ) 4.97 3.07 0.00 !  3
 assign (resid 590 and name hd++ )        (resid 592 and name   hg ) 5.50 3.60 0.00 !  1
 assign (resid 580 and name hg2+ )        (resid 586 and name  hb+ ) 5.50 3.60 0.00 !  1
! assign (resid 626 and name hg++ )        (resid 627 and name   hb ) 2.50 0.60 0.00 ! 10
 assign (resid 617 and name  hg+ )        (resid 617 and name  hb+ ) 4.97 3.07 0.00 !  3
 assign (resid 599 and name  hb2 )        (resid 599 and name  hg+ ) 3.35 1.45 0.00 !  7
 assign (resid 565 and name hg1+ )        (resid 577 and name   hb ) 5.50 3.60 0.00 !  2
 assign (resid 577 and name hg2+ )        (resid 578 and name   ha ) 5.50 3.60 0.00 !  1
 assign (resid 577 and name hg2+ )        (resid 625 and name  ha+ ) 4.97 3.07 0.00 !  3
 assign (resid 577 and name hg2+ )        (resid 577 and name   ha ) 2.75 0.85 0.00 !  9
 assign (resid 576 and name hg1+ )        (resid 578 and name   ha ) 5.50 3.60 0.00 !  2
 assign (resid 576 and name hg1+ )        (resid 577 and name   ha ) 4.97 3.07 0.00 !  3
 assign (resid 617 and name  hg+ )        (resid 617 and name  hd+ ) 4.97 3.07 0.00 !  3
 assign (resid 587 and name hg++ )        (resid 614 and name hg2+ ) 2.50 0.60 0.00 ! 10
 assign (resid 592 and name   hg )        (resid 592 and name hd++ ) 2.50 0.60 0.00 ! 10
 assign (resid 596 and name  hb2 )        (resid 592 and name hd++ ) 4.08 2.18 0.00 !  5
 assign (resid 627 and name hg2+ )        (resid 573 and name  hb+ ) 3.70 1.80 0.00 !  6
 assign (resid 590 and name  hb1 )        (resid 592 and name   hg ) 5.50 3.60 0.00 !  2
 assign (resid 598 and name   hb )        (resid 598 and name hg2+ ) 2.50 0.60 0.00 ! 10
 assign (resid 564 and name  hb+ )        (resid 576 and name hg2+ ) 4.51 2.61 0.00 !  4
 assign (resid 590 and name   hg )        (resid 639 and name  hb+ ) 4.97 3.07 0.00 !  3
 assign (resid 588 and name   hb )        (resid 588 and name hg++ ) 2.50 0.60 0.00 ! 10
 assign (resid 589 and name hg2+ )        (resid 614 and name   ha ) 5.50 3.60 0.00 !  2
 assign (resid 640 and name   hb )        (resid 588 and name hg++ ) 2.50 0.60 0.00 ! 10
 assign (resid 588 and name hg++ )        (resid 589 and name   ha ) 3.04 1.14 0.00 !  8
 assign (resid 565 and name hg2+ )        (resid 563 and name  hb+ ) 4.97 3.07 0.00 !  3
 assign (resid 587 and name hg++ )        (resid 585 and name   ha ) 4.97 3.07 0.00 !  3
 assign (resid 567 and name  ha+ )        (resid 565 and name hg2+ ) 4.97 3.07 0.00 !  3
 assign (resid 610 and name   ha )        (resid 592 and name hd++ ) 2.50 0.60 0.00 ! 10
 assign (resid 609 and name   ha )        (resid 598 and name hg2+ ) 2.75 0.85 0.00 !  9
 assign (resid 577 and name hg2+ )        (resid 577 and name   hb ) 2.75 0.85 0.00 !  9
 assign (resid 590 and name  hb1 )        (resid 590 and name   ha ) 4.08 2.18 0.00 !  5
 assign (resid 624 and name  he+ )        (resid 578 and name  hb2 ) 5.50 3.60 0.00 !  1
 assign (resid 624 and name  he+ )        (resid 588 and name   hb ) 5.50 3.60 0.00 !  1
 assign (resid 573 and name   ha )        (resid 573 and name  hb+ ) 3.35 1.45 0.00 !  7
 assign (resid 573 and name   ha )        (resid 573 and name  hg+ ) 3.04 1.14 0.00 !  8
 assign (resid 622 and name   ha )        (resid 580 and name hg2+ ) 5.50 3.60 0.00 !  1
 assign (resid 597 and name   ha )        (resid 592 and name hd++ ) 2.75 0.85 0.00 !  9
 assign (resid 597 and name   ha )        (resid 598 and name   hb ) 5.50 3.60 0.00 !  1
 assign (resid 622 and name   ha )        (resid 580 and name   hb ) 5.50 3.60 0.00 !  1
 assign (resid 641 and name   ha )        (resid 641 and name  hb1 ) 5.50 3.60 0.00 !  2
 assign (resid 642 and name   ha )        (resid 642 and name  hb+ ) 2.50 0.60 0.00 ! 10
 assign (resid 597 and name   ha )        (resid 610 and name  hb+ ) 5.50 3.60 0.00 !  2
 assign (resid 603 and name  hb+ )        (resid 624 and name   ha ) 2.50 0.60 0.00 ! 10
 assign (resid 601 and name   ha )        (resid 601 and name  hb+ ) 3.70 1.80 0.00 !  6
 assign (resid 586 and name   ha )        (resid 586 and name  hb+ ) 3.35 1.45 0.00 !  7
 assign (resid 585 and name   ha )        (resid 585 and name  hb+ ) 3.04 1.14 0.00 !  8
! assign (resid 603 and name   ha )        (resid 604 and name   ha ) 2.75 0.85 0.00 !  9
 assign (resid 566 and name   ha )        (resid 566 and name  hd+ ) 4.51 2.61 0.00 !  4
 assign (resid 643 and name   hb )        (resid 643 and name hg2+ ) 2.50 0.60 0.00 ! 10
 assign (resid 557 and name   hb )        (resid 557 and name hg2+ ) 2.50 0.60 0.00 ! 10
 assign (resid 577 and name   hb )        (resid 576 and name hg1+ ) 5.50 3.60 0.00 !  1
 assign (resid 566 and name  hd+ )        (resid 576 and name hg1+ ) 5.50 3.60 0.00 !  1
 assign (resid 599 and name  hb2 )        (resid 627 and name   hb ) 5.50 3.60 0.00 !  2
 assign (resid 565 and name hg1+ )        (resid 567 and name  ha+ ) 5.50 3.60 0.00 !  2
 assign (resid 634 and name  hb+ )        (resid 635 and name  hb+ ) 4.08 2.18 0.00 !  5
 assign (resid 571 and name  hb+ )        (resid 570 and name  hb1 ) 5.50 3.60 0.00 !  2
 assign (resid 577 and name   hb )        (resid 565 and name   hb ) 4.08 2.18 0.00 !  5
 assign (resid 569 and name  hb+ )        (resid 574 and name  hb+ ) 3.35 1.45 0.00 !  7
 assign (resid 603 and name  hb+ )        (resid 624 and name  hb+ ) 4.51 2.61 0.00 !  4
!
! AMBIGUOUS NOES
! First set, added 29 August
assign  (resid 586 and name  he1 )
       ((resid 586 and name  hd1 ) or (resid 622 and name hd2+ ))    2.50 0.60 0.00   ! 10
 
assign  (resid 606 and name   hn )
       ((resid 606 and name   hg ) or (resid 606 and name  hb+ ))    2.50 0.60 0.00   ! 11
 
assign  (resid 570 and name  he1 )
       ((resid 570 and name  hz2 ) or (resid 570 and name  hd1 ))    2.50 0.60 0.00   ! 12
 
assign  (resid 590 and name   hn )
       ((resid 588 and name hg++ ) or (resid 613 and name hg1+ ))    5.50 3.60 0.00   ! 4
 
assign  (resid 592 and name   hn )
       ((resid 591 and name   hn ) or (resid 613 and name   hn ))    5.50 3.60 0.00   ! 4
 
assign  (resid 612 and name   hn )
       ((resid 613 and name hg2+ ) or (resid 598 and name hg1+ ))    6.00 3.60 0.00   ! 2
 
assign  (resid 560 and name  hb+ )
       ((resid 581 and name   hn ) or (resid 641 and name   hn ))    6.00 3.60 0.00   ! 3
 
assign ((resid 641 and name   hn ) or (resid 581 and name   hn ))
       ((resid 580 and name   hb ) or (resid 640 and name hg2+ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 598 and name   hn )
       ((resid 609 and name   ha ) or (resid 610 and name   ha ))    3.70 1.80 0.00   ! 6
 
assign  (resid 616 and name   hn )
       ((resid 616 and name   ha ) or (resid 605 and name   ha ))    3.70 1.80 0.00   ! 6
 
assign  (resid 629 and name   hn )
       ((resid 630 and name   ha ) or (resid 596 and name   ha ))    6.00 3.60 0.00   ! 1
 
assign  (resid 576 and name   hn )
       ((resid 574 and name  hd+ ) or (resid 574 and name  he+ ))    6.00 3.60 0.00   ! 1
 
assign  (resid 630 and name   hn )
       ((resid 630 and name  hb+ ) or (resid 630 and name  hd+ ))    3.70 1.80 0.00   ! 6
 
assign  (resid 575 and name   hn )
       ((resid 575 and name hd2+ ) or (resid 569 and name   hn ))    6.00 3.60 0.00   ! 1
 
assign  (resid 569 and name   hn )
       ((resid 569 and name  hb+ ) or (resid 568 and name  hg+ ))    3.04 1.14 0.00   ! 8
 
assign  (resid 607 and name   hn )
       ((resid 608 and name  ha+ ) or (resid 614 and name   hb ))    6.00 3.60 0.00   ! 3
 
assign  (resid 607 and name   hn )
       ((resid 606 and name   hg ) or (resid 606 and name  hb+ ))    2.75 0.85 0.00   ! 9
 
assign  (resid 584 and name   hn )
       ((resid 582 and name  ha+ ) or (resid 583 and name   ha ))    3.70 1.80 0.00   ! 6
 
assign  (resid 584 and name   hn )
       ((resid 584 and name  hb+ ) or (resid 583 and name  hb+ ))    4.51 2.61 0.00   ! 5
 
assign  (resid 593 and name   hn )
       ((resid 592 and name  hb1 ) or (resid 637 and name  hb+ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 587 and name   hn )
       ((resid 587 and name   hb ) or (resid 588 and name   hb ))    3.04 1.14 0.00   ! 8
 
assign  (resid 614 and name   hn )
       ((resid 606 and name   hg ) or (resid 606 and name  hb+ ))    6.00 3.60 0.00   ! 3
 
assign  (resid 560 and name   hn )
       ((resid 561 and name   ha ) or (resid 642 and name   ha ))    6.00 3.60 0.00   ! 3
 
assign  (resid 633 and name   hn )
       ((resid 630 and name  hb+ ) or (resid 630 and name  hd+ ))    5.50 3.60 0.00   ! 4
 
assign  (resid 574 and name   hn )
       ((resid 628 and name  hb1 ) or (resid 573 and name  hd+ ))    6.00 3.60 0.00   ! 2
 
assign  (resid 574 and name   hn )
       ((resid 628 and name  hb2 ) or (resid 573 and name  hg+ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 610 and name   hn )
       ((resid 598 and name hg1+ ) or (resid 613 and name hg2+ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 561 and name   hn )
       ((resid 560 and name   hn ) or (resid 582 and name   hn ))    5.50 3.60 0.00   ! 4
 
assign  (resid 567 and name   hn )
       ((resid 566 and name  hg+ ) or (resid 565 and name   hb ))    3.04 1.14 0.00   ! 8
 
assign  (resid 631 and name   hn )
       ((resid 630 and name  hb+ ) or (resid 630 and name  hd+ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 604 and name   hn )
       ((resid 603 and name  hb+ ) or (resid 601 and name  hb+ ))    6.00 3.60 0.00   ! 3
 
assign  (resid 640 and name   hn )
       ((resid 562 and name hg++ ) or (resid 588 and name hg++ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 582 and name   hn )
       ((resid 582 and name  ha+ ) or (resid 581 and name  hb+ ))    3.04 1.14 0.00   ! 8
 
assign  (resid 591 and name   hn )
       ((resid 589 and name   hb ) or (resid 592 and name   ha ))    6.00 3.60 0.00   ! 1
 
assign  (resid 600 and name   hn )
       ((resid 598 and name   ha ) or (resid 601 and name  hb+ ))    4.51 2.61 0.00   ! 5
 
assign  (resid 600 and name   hn )
       ((resid 598 and name hg2+ ) or (resid 627 and name hg2+ ))    4.51 2.61 0.00   ! 5
 
assign  (resid 596 and name he2+ )
       ((resid 592 and name   ha ) or (resid 633 and name  hb+ ))    6.00 3.60 0.00   ! 1
 
assign  (resid 625 and name   hn )
       ((resid 601 and name  hb+ ) or (resid 603 and name  hb+ ))    4.51 2.61 0.00   ! 5
 
assign  (resid 625 and name   hn )
       ((resid 626 and name hg++ ) or (resid 604 and name  hb+ ))    5.50 3.60 0.00   ! 4
 
assign  (resid 628 and name   hn )
       ((resid 628 and name  hb1 ) or (resid 573 and name  hd+ ))    5.50 3.60 0.00   ! 4
 
assign  (resid 579 and name   hn )
       ((resid 578 and name  hb2 ) or (resid 565 and name hg2+ ))    5.50 3.60 0.00   ! 4
 
assign  (resid 636 and name   hn )
       ((resid 636 and name   ha ) or (resid 636 and name   hb ))    2.50 0.60 0.00   ! 10
 
assign  (resid 630 and name   hn )
       ((resid 574 and name  hd+ ) or (resid 574 and name  he+ ))    6.00 3.60 0.00   ! 1
!
! Second set of ambiguous NOEs, added 7 Sept
assign  (resid 632 and name   hn )
       ((resid 630 and name  hb+ ) or (resid 630 and name  hd+ ))    5.50 3.60 0.00   ! 2
 
assign  (resid 641 and name  hb2 )
       ((resid 561 and name   hn ) or (resid 562 and name   hn ))    4.97 3.07 0.00   ! 3
 
assign  (resid 633 and name   hn )
       ((resid 632 and name  ha+ ) or (resid 633 and name  hb+ ))    3.70 1.80 0.00   ! 6
 
assign  (resid 628 and name   hz )
       ((resid 626 and name hg++ ) or (resid 637 and name hg++ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 628 and name  he+ )
       ((resid 626 and name hg++ ) or (resid 637 and name hg++ ))    3.04 1.14 0.00   ! 8
 
assign  (resid 628 and name  hd+ )
       ((resid 626 and name hg++ ) or (resid 637 and name hg++ ))    3.70 1.80 0.00   ! 6
 
assign  (resid 610 and name   hn )
       ((resid 610 and name   ha ) or (resid 609 and name   ha ))    3.04 1.14 0.00   ! 8
 
assign  (resid 588 and name   hn )
       ((resid 588 and name   hb ) or (resid 587 and name   hb ))    3.04 1.14 0.00   ! 8
 
assign  (resid 583 and name   hn )
       ((resid 583 and name   ha ) or (resid 582 and name  ha+ ))    3.70 1.80 0.00   ! 6
 
assign  (resid 628 and name  he+ )
       ((resid 598 and name hg1+ ) or (resid 613 and name hg2+ ))    5.50 3.60 0.00   ! 2
 
assign  (resid 628 and name  he+ )
       ((resid 626 and name hg++ ) or (resid 613 and name hg1+ ))    4.97 3.07 0.00   ! 3
 
assign  (resid 606 and name hd++ )
       ((resid 606 and name   hg ) or (resid 606 and name  hb+ ))    2.50 0.60 0.00   ! 10
 
assign  (resid 577 and name hg2+ )
       ((resid 579 and name  hb1 ) or (resid 623 and name  hb+ ))    4.08 2.18 0.00   ! 5
 
assign  (resid 639 and name  hb+ )
       ((resid 562 and name hg++ ) or (resid 588 and name hg++ ))    2.50 0.60 0.00   ! 10
 
assign  (resid 641 and name   ha )
       ((resid 562 and name hg++ ) or (resid 588 and name hg++ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 640 and name   ha )
       ((resid 562 and name hg++ ) or (resid 588 and name hg++ ))    3.35 1.45 0.00   ! 7
 
assign  (resid 564 and name   ha )
       ((resid 578 and name  hb2 ) or (resid 565 and name hg2+ ))    4.97 3.07 0.00   ! 3
 
assign  (resid 578 and name  hb2 )
       ((resid 578 and name  hd+ ) or (resid 624 and name   hz ))    2.75 0.85 0.00   ! 9
 
assign  (resid 630 and name   ha )
       ((resid 630 and name  hb+ ) or (resid 630 and name  hd+ ))    3.70 1.80 0.00   ! 6
 
assign  (resid 606 and name hd++ )
       ((resid 601 and name  hb+ ) or (resid 608 and name  ha+ ))    4.51 2.61 0.00   ! 4
 
assign ((resid 574 and name  he+ ) or (resid 570 and name  hh2 ))
       ((resid 637 and name  hg+ ) or (resid 568 and name  hb2 ))    4.08 2.18 0.00   ! 5
 
assign ((resid 596 and name  hg2 ) or (resid 560 and name  hb+ ))
       ((resid 592 and name hd++ ) or (resid 587 and name hg++ ))    5.50 3.60 0.00   ! 2
 
assign ((resid 565 and name hg1+ ) or (resid 587 and name hg++ ))
       ((resid 586 and name   ha ) or (resid 578 and name   ha ))    3.70 1.80 0.00   ! 6
 
assign ((resid 641 and name   ha ) or (resid 627 and name   ha ))
       ((resid 641 and name  hb2 ) or (resid 575 and name  hb2 ))    5.50 3.60 0.00   ! 2
 
assign ((resid 602 and name  hb1 ) or (resid 586 and name  hb+ ))
       ((resid 601 and name   ha ) or (resid 586 and name   ha ))    3.04 1.14 0.00   ! 8
 
assign ((resid 635 and name   ha ) or (resid 607 and name   hb ))
       ((resid 635 and name  hb+ ) or (resid 607 and name hg2+ ))    2.50 0.60 0.00   ! 10
 
assign ((resid 558 and name  ha1 ) or (resid 638 and name  ha+ ))
       ((resid 643 and name hg2+ ) or (resid 639 and name  hb+ ))    3.70 1.80 0.00   ! 6
!
! HYDROGEN BONDS
! H-bonds only included if temp_coeff, amex, NOE and
! phi dihedral data agreed!
! Added in late stages of calculation
!
assign (resid   563  and name HN   )(resid   579  and name O    )   2.3 0.5 0.2
assign (resid   563  and name N    )(resid   579  and name O    )   3.3 0.8 0.2
assign (resid   574  and name HN   )(resid   628  and name O    )   2.3 0.5 0.2
assign (resid   574  and name N    )(resid   628  and name O    )   3.3 0.8 0.2
assign (resid   576  and name HN   )(resid   626  and name O    )   2.3 0.5 0.2
assign (resid   576  and name N    )(resid   626  and name O    )   3.3 0.8 0.2
assign (resid   579  and name HN   )(resid   563  and name O    )   2.3 0.5 0.2
assign (resid   579  and name N    )(resid   563  and name O    )   3.3 0.8 0.2
assign (resid   589  and name HN   )(resid   640  and name O    )   2.3 0.5 0.2
assign (resid   589  and name N    )(resid   640  and name O    )   3.3 0.8 0.2
assign (resid   614  and name HN   )(resid   607  and name O    )   2.3 0.5 0.2
assign (resid   614  and name N    )(resid   607  and name O    )   3.3 0.8 0.2
assign (resid   615  and name HN   )(resid   588  and name O    )   2.3 0.5 0.2
assign (resid   615  and name N    )(resid   588  and name O    )   3.3 0.8 0.2
assign (resid   624  and name HN   )(resid   578  and name O    )   2.3 0.5 0.2
assign (resid   624  and name N    )(resid   578  and name O    )   3.3 0.8 0.2
assign (resid   626  and name HN   )(resid   576  and name O    )   2.3 0.5 0.2
assign (resid   626  and name N    )(resid   576  and name O    )   3.3 0.8 0.2
assign (resid   628  and name HN   )(resid   574  and name O    )   2.3 0.5 0.2
assign (resid   628  and name N    )(resid   574  and name O    )   3.3 0.8 0.2
assign (resid   640  and name HN   )(resid   589  and name O    )   2.3 0.5 0.2
assign (resid   640  and name N    )(resid   589  and name O    )   3.3 0.8 0.2
assign (resid   570  and name HN   )(resid   573  and name O    )   2.3 0.5 0.2
assign (resid   570  and name N    )(resid   573  and name O    )   3.3 0.8 0.2
assign (resid   575  and name HN   )(resid   568  and name O    )   2.3 0.5 0.2
assign (resid   575  and name N    )(resid   568  and name O    )   3.3 0.8 0.2
assign (resid   577  and name HN   )(resid   565  and name O    )   2.3 0.5 0.2
assign (resid   577  and name N    )(resid   565  and name O    )   3.3 0.8 0.2
assign (resid   580  and name HN   )(resid   622  and name O    )   2.3 0.5 0.2
assign (resid   580  and name N    )(resid   622  and name O    )   3.3 0.8 0.2
assign (resid   590  and name HN   )(resid   613  and name O    )   2.3 0.5 0.2
assign (resid   590  and name N    )(resid   613  and name O    )   3.3 0.8 0.2
assign (resid   578  and name HN   )(resid   624  and name O    )   2.3 0.5 0.2
assign (resid   578  and name N    )(resid   624  and name O    )   3.3 0.8 0.2
assign (resid   591  and name HN   )(resid   638  and name O    )   2.3 0.5 0.2
assign (resid   591  and name N    )(resid   638  and name O    )   3.3 0.8 0.2
assign (resid   602  and name HN   )(resid   625  and name O    )   2.3 0.5 0.2
assign (resid   602  and name N    )(resid   625  and name O    )   3.3 0.8 0.2
assign (resid   605  and name HN   )(resid   616  and name O    )   2.3 0.5 0.2
assign (resid   605  and name N    )(resid   616  and name O    )   3.3 0.8 0.2
assign (resid   607  and name HN   )(resid   614  and name O    )   2.3 0.5 0.2
assign (resid   607  and name N    )(resid   614  and name O    )   3.3 0.8 0.2
assign (resid   613  and name HN   )(resid   590  and name O    )   2.3 0.5 0.2
assign (resid   613  and name N    )(resid   590  and name O    )   3.3 0.8 0.2
assign (resid   625  and name HN   )(resid   602  and name O    )   2.3 0.5 0.2
assign (resid   625  and name N    )(resid   602  and name O    )   3.3 0.8 0.2
assign (resid   627  and name HN   )(resid   600  and name O    )   2.3 0.5 0.2
assign (resid   627  and name N    )(resid   600  and name O    )   3.3 0.8 0.2
assign (resid   629  and name HN   )(resid   597  and name O    )   2.3 0.5 0.2
assign (resid   629  and name N    )(resid   597  and name O    )   3.3 0.8 0.2
assign (resid   630  and name HN   )(resid   572  and name O    )   2.3 0.5 0.2
assign (resid   630  and name N    )(resid   572  and name O    )   3.3 0.8 0.2
!
! DIHEDRAL ANGLE CONSTRAINTS
!
!
restraints dihedral reset
!
!phi restraints first, then chi1
!
! RESIDUE  557 , J=  7.85676
!
!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 60.0 2
!
! RESIDUE  560 , J=  7.15804
!
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 60.0 2
!
! RESIDUE  562 , J=  9.94787
!
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
!
! RESIDUE  563 , J=  10.6219
!
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
!
! RESIDUE  564 , J=  9.69617
!
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
!
! RESIDUE  565 , J=  10.519
!
assign (resid  564  and name C)  (resid  565  and name N)
       (resid  565  and name CA) (resid  565  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  566 , J=  5.01656  LEAVE OUT INITIALLY
!
assign (resid  565  and name C)  (resid  566  and name N)
       (resid  566  and name CA) (resid  566  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE  568 , J=  5.04607  LEAVE OUT INITIALLY
!
assign (resid  567  and name C)  (resid  568  and name N)
       (resid  568  and name CA) (resid  568  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE  569 , J=  9.87951
!
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
!
! RESIDUE  572 , J=  9.56549
!
assign (resid  571  and name C)  (resid  572  and name N)
       (resid  572  and name CA) (resid  572  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  573 , J=  8.70881
!
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 50.0 2
!
! RESIDUE  574 , J=  7.29854
!
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 60.0 2
!
! RESIDUE  575 , J=  8.89475
!
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 50.0 2
!
! RESIDUE  576 , J=  9.5876
!
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
!
! RESIDUE  577 , J=  10.2307
!
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
!
! RESIDUE  578 , J=  9.44365
!
assign (resid  577  and name C)  (resid  578  and name N)
       (resid  578  and name CA) (resid  578  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  579 , J=  10.2636
!
assign (resid  578  and name C)  (resid  579  and name N)
       (resid  579  and name CA) (resid  579  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  580 , J=  8.53668
!
assign (resid  579  and name C)  (resid  580  and name N)
       (resid  580  and name CA) (resid  580  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE     g 582 , MANUAL CONSTRAINT
!
assign (resid  581  and name C)  (resid  582  and name N)
       (resid  582  and name CA) (resid  582  and name C)  1.0 -180.0 120.0 2
!
! RESIDUE  583 , J=  6.29406 
!
!residue  583  not included (averaging?)
!
! RESIDUE  585 , J=  10.3989
!
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
!
! RESIDUE  586 , J=  8.38696
!
assign (resid  585  and name C)  (resid  586  and name N)
       (resid  586  and name CA) (resid  586  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE  587 , J=  11.3355
!
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 40.0 2
!
! RESIDUE  588 , J=  9.95979
!
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
!
! RESIDUE  589 , J=  10.011
!
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
!
! RESIDUE  590 , J=  9.88762
!
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
!
! RESIDUE  592 , J=  6.84254
!
!residue  592  not included (averaging?)
!
! RESIDUE  593 , J=  8.82475  LEAVE OUT INITIALLY
!
assign (resid  592  and name C)  (resid  593  and name N)
       (resid  593  and name CA) (resid  593  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE  596 , J=  4.10     Max value (HA peak tiny)  LEAVE OUT INITIALLY
!
assign (resid  595  and name C)  (resid  596  and name N)
       (resid  596  and name CA) (resid  596  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE  597 , J=  8.57756
!
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 50.0 2
!
! RESIDUE  598 , J=  6.70309
!
!residue  598  not included (averaging?)
!
! RESIDUE  599 , J=  9.74712
!
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
!
! RESIDUE  600 , J=  7.24953
!
assign (resid  599  and name C)  (resid  600  and name N)
       (resid  600  and name CA) (resid  600  and name C)  1.0 -120.0 60.0 2
!
! RESIDUE  602 , J=  8.49536
!
assign (resid  601  and name C)  (resid  602  and name N)
       (resid  602  and name CA) (resid  602  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE  603 , J=  7.09867
!MANUAL CONSTRAINT!
!POSITIVE PHI!
assign (resid  602  and name C)  (resid  603  and name N)
       (resid  603  and name CA) (resid  603  and name C)  1.0 60.0 60.0 2
!
! RESIDUE  604 , J=  6.40813
!
!residue  604  not included (averaging?)
!
! RESIDUE  605 , J=  10.0769
!
assign (resid  604  and name C)  (resid  605  and name N)
       (resid  605  and name CA) (resid  605  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  606 , J=  9.6661
!
assign (resid  605  and name C)  (resid  606  and name N)
       (resid  606  and name CA) (resid  606  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  607 , J=  9.86323
!
assign (resid  606  and name C)  (resid  607  and name N)
       (resid  607  and name CA) (resid  607  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  610 , J=  6.95946
!
!residue  610  not included (averaging?)
!
! RESIDUE  612 , J=  9.78486
!
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
!
! RESIDUE  613 , J=  9.96772
!
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
!
! RESIDUE  614 , J=  11.0418
!
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
!
! RESIDUE  615 , J=  9.88357
!
assign (resid  614  and name C)  (resid  615  and name N)
       (resid  615  and name CA) (resid  615  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  616 , J=  10.164
!
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
!
! RESIDUE  618 , J=  10.4475
!
assign (resid  617  and name C)  (resid  618  and name N)
       (resid  618  and name CA) (resid  618  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  622 , J=  8.38084
!
assign (resid  621  and name C)  (resid  622  and name N)
       (resid  622  and name CA) (resid  622  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE  623 , J=  9.84688
!
assign (resid  622  and name C)  (resid  623  and name N)
       (resid  623  and name CA) (resid  623  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE     g 625 , MANUAL CONSTRAINT
!
assign (resid  624  and name C)  (resid  625  and name N)
       (resid  625  and name CA) (resid  625  and name C)  1.0 -180.0 120.0 2
!
! RESIDUE  626 , J=  9.95582
!
assign (resid  625  and name C)  (resid  626  and name N)
       (resid  626  and name CA) (resid  626  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  627 , J=  10.4919
!
assign (resid  626  and name C)  (resid  627  and name N)
       (resid  627  and name CA) (resid  627  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  629 , J=  8.58336
!
assign (resid  628  and name C)  (resid  629  and name N)
       (resid  629  and name CA) (resid  629  and name C)  1.0 -120.0 50.0 2
!
! RESIDUE  630 , J=  5.848 
!
!residue  630  not included (averaging?)
!
! RESIDUE  631 , J=  6.65547
!
!residue  631  not included (averaging?)
!
! RESIDUE  633 , J=  9.56549
!
assign (resid  632  and name C)  (resid  633  and name N)
       (resid  633  and name CA) (resid  633  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  635 , J=  5.07533  LEAVE OUT INITIALLY
!
assign (resid  634  and name C)  (resid  635  and name N)
       (resid  635  and name CA) (resid  635  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE  636 , J=  4.10     Max value (HA peak tiny)  LEAVE OUT INITIALLY
!
assign (resid  635  and name C)  (resid  636  and name N)
       (resid  636  and name CA) (resid  636  and name C)  1.0 -55.0 35.0 2
!
! RESIDUE  639 , J=  8.99992
!
assign (resid  638  and name C)  (resid  639  and name N)
       (resid  639  and name CA) (resid  639  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  640 , J=  9.81807
!
assign (resid  639  and name C)  (resid  640  and name N)
       (resid  640  and name CA) (resid  640  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  641 , J=  9.78903  Approximate value (overlap)
!
assign (resid  640  and name C)  (resid  641  and name N)
       (resid  641  and name CA) (resid  641  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  642 , J=  9.51635
!
assign (resid  641  and name C)  (resid  642  and name N)
       (resid  642  and name CA) (resid  642  and name C)  1.0 -120.0 40.0 2
!
! RESIDUE  643 , J=  8.25644
!
assign (resid  642  and name C)  (resid  643  and name N)
       (resid  643  and name CA) (resid  643  and name C)  1.0 -120.0 50.0 2
!
!
! CBD chi1 dihedral ranges below
! 
! THESE HAVE BEEN AMENDED 28/7/97 TO REMOVE INCORRECT THREONINE CONSTRAINTS
! AND TO ADD A CONSTRAINT PREVIOUSLY UNUSED DUE TO THE THREONINE ROTAMER
! CONFUSION! (THREONINE 577)
! I have added some extra chi angles to this list and edited some of the ambiguities
! by use of data from the HNHB and ECOSY expts                 Suzy 1/9/00
assign (resid  565  and name N)  (resid  565  and name CA)
       (resid  565  and name CB) (resid  565  and name CG1)  1.0 180.0 30.0 2  !VAL
assign (resid  566  and name N)  (resid  566  and name CA)
       (resid  566  and name CB) (resid  566  and name CG)  1.0 0.0 90.0 2  
assign (resid  568  and name N)  (resid  568  and name CA)
       (resid  568  and name CB) (resid  568  and name CG)  1.0 -60.0 30.0 2  
assign (resid  569  and name N)  (resid  569  and name CA)
       (resid  569  and name CB) (resid  569  and name CG)  1.0 0.0 90.0 2  
assign (resid  570  and name N)  (resid  570  and name CA)
       (resid  570  and name CB) (resid  570  and name CG)  1.0 -60.0 30.0 2  
assign (resid  572  and name N)  (resid  572  and name CA)
       (resid  572  and name CB) (resid  572  and name CG)  1.0 0.0 90.0 2  
assign (resid  573  and name N)  (resid  573  and name CA)
       (resid  573  and name CB) (resid  573  and name CG)  1.0 0.0 90.0 2  
assign (resid  575  and name N)  (resid  575  and name CA)
       (resid  575  and name CB) (resid  575  and name CG)  1.0 180.0 30.0 2  
assign (resid  576  and name N)  (resid  576  and name CA)
       (resid  576  and name CB) (resid  576  and name CG1)  1.0 180.0 30.0 2  !VAL
assign (resid  577  and name N)  (resid  577  and name CA)
       (resid  577  and name CB) (resid  577  and name OG1)  1.0 -60.0 30.0 2  !THR
assign (resid  578  and name N)  (resid  578  and name CA)
       (resid  578  and name CB) (resid  578  and name CG)  1.0 -60.0 30.0 2  
assign (resid  579  and name N)  (resid  579  and name CA)
       (resid  579  and name CB) (resid  579  and name OG)  1.0 -60.0 30.0 2  
assign (resid  580  and name N)  (resid  580  and name CA)
       (resid  580  and name CB) (resid  580  and name CG1)  1.0 180.0 30.0 2  !VAL
!assign (resid  583  and name N)  (resid  583  and name CA)
!       (resid  583  and name CB) (resid  583  and name OG)  1.0 180.0 30.0 2  !SER
assign (resid  586  and name N)  (resid  586  and name CA)
       (resid  586  and name CB) (resid  586  and name CG)  1.0 0.0 90.0 2  
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  !LEU
! Note that resid 592 looks more like +60 in ECOSY in spite of all structures being
! -60.                    Suzy 1/9/00
assign (resid  592  and name N)  (resid  592  and name CA)
       (resid  592  and name CB) (resid  592  and name CG)  1.0 -60.0 30.0 2  !LEU
assign (resid  593  and name N)  (resid  593  and name CA)
       (resid  593  and name CB) (resid  593  and name CG)  1.0 -60.0 30.0 2  
assign (resid  596  and name N)  (resid  596  and name CA)
       (resid  596  and name CB) (resid  596  and name CG)  1.0 -60.0 30.0 2  
assign (resid  597  and name N)  (resid  597  and name CA)
       (resid  597  and name CB) (resid  597  and name OG)  1.0 0.0 90.0 2  !SER
assign (resid  598  and name N)  (resid  598  and name CA)
       (resid  598  and name CB) (resid  598  and name CG1)  1.0 180.0 30.0 2  !VAL
assign (resid  599  and name N)  (resid  599  and name CA)
       (resid  599  and name CB) (resid  599  and name CG)  1.0 180.0 30.0 2  
assign (resid  602  and name N)  (resid  602  and name CA)
       (resid  602  and name CB) (resid  602  and name CG)  1.0 60.0 30.0 2  
assign (resid  607  and name N)  (resid  607  and name CA)
       (resid  607  and name CB) (resid  607  and name OG1)  1.0 -60.0 30.0 2  !THR
assign (resid  609  and name N)  (resid  609  and name CA)
       (resid  609  and name CB) (resid  609  and name OG)  1.0 0.0 90.0 2  !SER
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  !THR
assign (resid  613  and name N)  (resid  613  and name CA)
       (resid  613  and name CB) (resid  613  and name CG1)  1.0 180.0 30.0 2  !VAL
assign (resid  614  and name N)  (resid  614  and name CA)
       (resid  614  and name CB) (resid  614  and name OG1)  1.0 -60.0 30.0 2  !THR
assign (resid  618  and name N)  (resid  618  and name CA)
       (resid  618  and name CB) (resid  618  and name CG)  1.0 0.0 90.0 2  
assign (resid  622  and name N)  (resid  622  and name CA)
       (resid  622  and name CB) (resid  622  and name CG)  1.0 -60.0 30.0 2  
assign (resid  623  and name N)  (resid  623  and name CA)
       (resid  623  and name CB) (resid  623  and name OG)  1.0 0.0 90.0 2  
assign (resid  624  and name N)  (resid  624  and name CA)
       (resid  624  and name CB) (resid  624  and name CG)  1.0 0.0 90.0 2  
assign (resid  626  and name N)  (resid  626  and name CA)
       (resid  626  and name CB) (resid  626  and name CG1)  1.0 120.0 90.0 2  !VAL
assign (resid  627  and name N)  (resid  627  and name CA)
       (resid  627  and name CB) (resid  627  and name OG1)  1.0 -60.0 30.0 2  !THR
assign (resid  628  and name N)  (resid  628  and name CA)
       (resid  628  and name CB) (resid  628  and name CG)  1.0 -60.0 30.0 2  
assign (resid  629  and name N)  (resid  629  and name CA)
       (resid  629  and name CB) (resid  629  and name CG)  1.0 -60.0 30.0 2  
assign (resid  631  and name N)  (resid  631  and name CA)
       (resid  631  and name CB) (resid  631  and name CG)  1.0 -60.0 30.0 2  
assign (resid  633  and name N)  (resid  633  and name CA)
       (resid  633  and name CB) (resid  633  and name OG)  1.0 0.0 90.0 2  
!assign (resid  636  and name N)  (resid  636  and name CA)
!       (resid  636  and name CB) (resid  636  and name OG1)  1.0 60.0 30.0 2  !THR
assign (resid  640  and name N)  (resid  640  and name CA)
       (resid  640  and name CB) (resid  640  and name OG1)  1.0 -60.0 30.0 2  !THR
assign (resid  641  and name N)  (resid  641  and name CA)
       (resid  641  and name CB) (resid  641  and name SG)  1.0 -60.0 30.0 2  !CYS
assign (resid  643  and name N)  (resid  643  and name CA)
       (resid  643  and name CB) (resid  643  and name OG1)  1.0 60.0 30.0 2  !THR
end
!set message=on echo=on end
  Entry H atom name         Submitted Coord H atom name
    1    H1   THR 557           H1       THR 557  14.265  17.061   1.082
    2    H2   THR 557           H2       THR 557  15.307  18.382   1.322
    3    H3   THR 557           H3       THR 557  15.577  16.923   2.149
    4    HA   THR 557           HA       THR 557  14.033  17.334   3.712
    5    HB   THR 557           HB       THR 557  13.753  19.844   4.040
    6    HG1  THR 557           HG1      THR 557  13.824  20.553   1.955
    7   1HG2  THR 557          1HG2      THR 557  15.732  18.382   4.794
    8   2HG2  THR 557          2HG2      THR 557  16.605  19.073   3.426
    9   3HG2  THR 557          3HG2      THR 557  16.008  20.121   4.712
   10    H    GLY 558           H        GLY 558  12.032  16.440   3.240
   11   1HA   GLY 558          1HA       GLY 558  10.239  17.806   1.335
   12   2HA   GLY 558          2HA       GLY 558   9.712  17.793   3.018
   13    H    SER 559           H        SER 559  10.776  15.168   3.638
   14    HA   SER 559           HA       SER 559   9.934  13.146   1.827
   15   1HB   SER 559          1HB       SER 559   9.517  12.558   4.690
   16   2HB   SER 559          2HB       SER 559  10.498  11.708   3.500
   17    HG   SER 559           HG       SER 559  11.288  13.403   5.371
   18    H    CYS 560           H        CYS 560   7.965  11.796   1.974
   19    HA   CYS 560           HA       CYS 560   5.598  13.485   2.412
   20   1HB   CYS 560          1HB       CYS 560   4.773  12.238   0.737
   21   2HB   CYS 560          2HB       CYS 560   6.256  11.290   0.718
   22    H    SER 561           H        SER 561   3.785  12.732   3.748
   23    HA   SER 561           HA       SER 561   4.783  11.365   6.195
   24   1HB   SER 561          1HB       SER 561   2.165  12.837   5.785
   25   2HB   SER 561          2HB       SER 561   2.867  12.332   7.319
   26    HG   SER 561           HG       SER 561   4.416  13.852   7.118
   27    H    VAL 562           H        VAL 562   4.055   9.339   6.733
   28    HA   VAL 562           HA       VAL 562   1.575   8.330   5.460
   29    HB   VAL 562           HB       VAL 562   2.593   6.425   4.486
   30   1HG1  VAL 562          1HG1      VAL 562   3.114   8.816   3.499
   31   2HG1  VAL 562          2HG1      VAL 562   4.773   8.426   3.966
   32   3HG1  VAL 562          3HG1      VAL 562   3.907   7.391   2.827
   33   1HG2  VAL 562          1HG2      VAL 562   5.101   7.227   5.997
   34   2HG2  VAL 562          2HG2      VAL 562   4.070   5.839   6.351
   35   3HG2  VAL 562          3HG2      VAL 562   5.000   5.888   4.853
   36    H    SER 563           H        SER 563   1.129   6.035   6.347
   37    HA   SER 563           HA       SER 563   2.284   5.399   8.955
   38   1HB   SER 563          1HB       SER 563  -0.622   6.258   8.805
   39   2HB   SER 563          2HB       SER 563   0.229   5.691  10.240
   40    HG   SER 563           HG       SER 563   0.223   7.930  10.238
   41    H    ALA 564           H        ALA 564   1.957   3.205   9.374
   42    HA   ALA 564           HA       ALA 564   0.146   1.795   7.456
   43   1HB   ALA 564          1HB       ALA 564   2.603   1.299   7.252
   44   2HB   ALA 564          2HB       ALA 564   1.618  -0.121   7.605
   45   3HB   ALA 564          3HB       ALA 564   2.556   0.645   8.889
   46    H    VAL 565           H        VAL 565  -1.521   0.669   8.314
   47    HA   VAL 565           HA       VAL 565  -1.416  -0.018  11.225
   48    HB   VAL 565           HB       VAL 565  -4.008   0.639   9.866
   49   1HG1  VAL 565          1HG1      VAL 565  -2.945   0.266  12.590
   50   2HG1  VAL 565          2HG1      VAL 565  -4.012   1.660  12.422
   51   3HG1  VAL 565          3HG1      VAL 565  -4.587   0.051  11.984
   52   1HG2  VAL 565          1HG2      VAL 565  -1.819   2.531  10.615
   53   2HG2  VAL 565          2HG2      VAL 565  -3.024   2.664   9.334
   54   3HG2  VAL 565          3HG2      VAL 565  -3.473   3.004  11.006
   55    H    ARG 566           H        ARG 566  -2.753  -1.919  11.769
   56    HA   ARG 566           HA       ARG 566  -2.629  -3.951   9.680
   57   1HB   ARG 566          1HB       ARG 566  -4.118  -4.332  12.266
   58   2HB   ARG 566          2HB       ARG 566  -3.138  -5.491  11.368
   59   1HG   ARG 566          1HG       ARG 566  -1.342  -3.459  11.975
   60   2HG   ARG 566          2HG       ARG 566  -2.327  -3.589  13.433
   61   1HD   ARG 566          1HD       ARG 566  -1.489  -6.163  12.228
   62   2HD   ARG 566          2HD       ARG 566  -0.191  -5.192  12.924
   63    HE   ARG 566           HE       ARG 566  -2.618  -5.977  14.490
   64   1HH1  ARG 566          1HH1      ARG 566   0.163  -4.220  14.796
   65   2HH1  ARG 566          2HH1      ARG 566   0.822  -5.115  16.125
   66   1HH2  ARG 566          1HH2      ARG 566  -1.519  -7.664  15.915
   67   2HH2  ARG 566          2HH2      ARG 566  -0.130  -7.064  16.758
   68    H    GLY 567           H        GLY 567  -4.129  -2.259   8.482
   69   1HA   GLY 567          1HA       GLY 567  -6.155  -2.116   7.317
   70   2HA   GLY 567          2HA       GLY 567  -6.833  -1.903   8.934
   71    H    GLU 568           H        GLU 568  -8.616  -3.107   7.540
   72    HA   GLU 568           HA       GLU 568  -9.239  -5.551   8.620
   73   1HB   GLU 568          1HB       GLU 568  -9.833  -4.352   5.937
   74   2HB   GLU 568          2HB       GLU 568 -10.321  -6.018   6.251
   75   1HG   GLU 568          1HG       GLU 568 -11.295  -5.031   8.477
   76   2HG   GLU 568          2HG       GLU 568 -11.229  -3.496   7.610
   77    H    GLU 569           H        GLU 569  -9.115  -7.782   7.720
   78    HA   GLU 569           HA       GLU 569  -7.028  -8.362   5.755
   79   1HB   GLU 569          1HB       GLU 569  -5.761  -9.808   7.457
   80   2HB   GLU 569          2HB       GLU 569  -5.530  -8.064   7.583
   81   1HG   GLU 569          1HG       GLU 569  -7.251  -7.962   9.351
   82   2HG   GLU 569          2HG       GLU 569  -7.472  -9.708   9.233
   83    H    TRP 570           H        TRP 570  -6.603 -10.995   6.145
   84    HA   TRP 570           HA       TRP 570  -9.149 -12.324   6.824
   85   1HB   TRP 570          1HB       TRP 570  -7.950 -12.564   4.048
   86   2HB   TRP 570          2HB       TRP 570  -9.403 -13.370   4.637
   87    HD1  TRP 570           HD1      TRP 570 -11.565 -11.858   5.082
   88    HE1  TRP 570           HE1      TRP 570 -12.264  -9.567   4.130
   89    HE3  TRP 570           HE3      TRP 570  -7.084 -10.275   3.213
   90    HZ2  TRP 570           HZ2      TRP 570 -11.078  -7.354   2.757
   91    HZ3  TRP 570           HZ3      TRP 570  -6.897  -8.074   2.090
   92    HH2  TRP 570           HH2      TRP 570  -8.886  -6.613   1.859
   93    H    ALA 571           H        ALA 571  -8.625 -14.823   5.773
   94    HA   ALA 571           HA       ALA 571  -6.282 -15.618   7.391
   95   1HB   ALA 571          1HB       ALA 571  -8.660 -16.757   7.315
   96   2HB   ALA 571          2HB       ALA 571  -7.212 -17.754   7.452
   97   3HB   ALA 571          3HB       ALA 571  -8.006 -17.563   5.890
   98    H    ASP 572           H        ASP 572  -7.473 -15.981   4.044
   99    HA   ASP 572           HA       ASP 572  -4.941 -17.192   3.193
  100   1HB   ASP 572          1HB       ASP 572  -7.347 -16.229   1.615
  101   2HB   ASP 572          2HB       ASP 572  -5.971 -17.088   0.922
  102    H    ARG 573           H        ARG 573  -6.365 -14.011   3.326
  103    HA   ARG 573           HA       ARG 573  -3.820 -12.897   2.286
  104   1HB   ARG 573          1HB       ARG 573  -5.922 -11.262   1.258
  105   2HB   ARG 573          2HB       ARG 573  -4.717 -12.177   0.352
  106   1HG   ARG 573          1HG       ARG 573  -6.115 -14.103   0.237
  107   2HG   ARG 573          2HG       ARG 573  -7.212 -13.471   1.465
  108   1HD   ARG 573          1HD       ARG 573  -7.045 -11.545  -0.640
  109   2HD   ARG 573          2HD       ARG 573  -7.354 -13.122  -1.367
  110    HE   ARG 573           HE       ARG 573  -9.059 -12.547   0.938
  111   1HH1  ARG 573          1HH1      ARG 573  -8.617 -11.340  -2.202
  112   2HH1  ARG 573          2HH1      ARG 573 -10.266 -11.554  -2.688
  113   1HH2  ARG 573          1HH2      ARG 573 -11.181 -13.222   0.211
  114   2HH2  ARG 573          2HH2      ARG 573 -11.717 -12.620  -1.322
  115    H    PHE 574           H        PHE 574  -3.499 -10.662   2.961
  116    HA   PHE 574           HA       PHE 574  -5.331  -9.834   5.177
  117   1HB   PHE 574          1HB       PHE 574  -3.398  -9.011   6.409
  118   2HB   PHE 574          2HB       PHE 574  -3.130 -10.705   5.997
  119    HD1  PHE 574           HD1      PHE 574  -2.186  -7.220   5.240
  120    HD2  PHE 574           HD2      PHE 574  -1.477 -11.359   4.336
  121    HE1  PHE 574           HE1      PHE 574  -0.108  -6.601   4.037
  122    HE2  PHE 574           HE2      PHE 574   0.601 -10.740   3.132
  123    HZ   PHE 574           HZ       PHE 574   1.286  -8.361   2.983
  124    H    ASN 575           H        ASN 575  -5.389  -7.474   5.529
  125    HA   ASN 575           HA       ASN 575  -4.587  -5.934   3.090
  126   1HB   ASN 575          1HB       ASN 575  -7.155  -6.488   3.615
  127   2HB   ASN 575          2HB       ASN 575  -6.974  -5.082   4.666
  128   2HD2  ASN 575          2HD2      ASN 575  -7.057  -6.139   1.306
  129   1HD2  ASN 575          1HD2      ASN 575  -7.016  -4.586   0.624
  130    H    VAL 576           H        VAL 576  -4.672  -3.477   3.645
  131    HA   VAL 576           HA       VAL 576  -3.987  -2.899   6.461
  132    HB   VAL 576           HB       VAL 576  -2.066  -1.989   4.341
  133   1HG1  VAL 576          1HG1      VAL 576  -2.148  -1.103   6.743
  134   2HG1  VAL 576          2HG1      VAL 576  -1.571  -2.697   7.232
  135   3HG1  VAL 576          3HG1      VAL 576  -0.585  -1.688   6.174
  136   1HG2  VAL 576          1HG2      VAL 576  -2.292  -4.500   4.217
  137   2HG2  VAL 576          2HG2      VAL 576  -0.687  -3.951   4.699
  138   3HG2  VAL 576          3HG2      VAL 576  -1.809  -4.568   5.913
  139    H    THR 577           H        THR 577  -3.981  -0.605   6.882
  140    HA   THR 577           HA       THR 577  -5.284   1.016   4.731
  141    HB   THR 577           HB       THR 577  -5.828   1.024   7.716
  142    HG1  THR 577           HG1      THR 577  -7.619   0.030   7.182
  143   1HG2  THR 577          1HG2      THR 577  -5.906   3.201   5.977
  144   2HG2  THR 577          2HG2      THR 577  -7.577   2.641   6.038
  145   3HG2  THR 577          3HG2      THR 577  -6.738   3.077   7.527
  146    H    TYR 578           H        TYR 578  -3.350   2.051   4.098
  147    HA   TYR 578           HA       TYR 578  -1.578   3.237   6.095
  148   1HB   TYR 578          1HB       TYR 578  -1.669   3.591   3.083
  149   2HB   TYR 578          2HB       TYR 578  -0.364   4.133   4.139
  150    HD1  TYR 578           HD1      TYR 578   0.723   2.312   5.673
  151    HD2  TYR 578           HD2      TYR 578  -1.600   1.436   2.167
  152    HE1  TYR 578           HE1      TYR 578   1.757   0.062   5.550
  153    HE2  TYR 578           HE2      TYR 578  -0.566  -0.814   2.044
  154    HH   TYR 578           HH       TYR 578   0.882  -2.303   4.437
  155    H    SER 579           H        SER 579  -1.368   5.460   6.552
  156    HA   SER 579           HA       SER 579  -3.567   7.191   5.494
  157   1HB   SER 579          1HB       SER 579  -2.380   7.145   8.284
  158   2HB   SER 579          2HB       SER 579  -3.546   8.334   7.709
  159    HG   SER 579           HG       SER 579  -4.123   6.092   8.803
  160    H    VAL 580           H        VAL 580  -2.968   9.267   4.880
  161    HA   VAL 580           HA       VAL 580  -0.053   9.907   5.087
  162    HB   VAL 580           HB       VAL 580  -2.054  10.336   2.868
  163   1HG1  VAL 580          1HG1      VAL 580  -0.760  12.472   3.424
  164   2HG1  VAL 580          2HG1      VAL 580   0.696  11.587   2.964
  165   3HG1  VAL 580          3HG1      VAL 580  -0.583  11.862   1.777
  166   1HG2  VAL 580          1HG2      VAL 580   0.420   8.787   3.355
  167   2HG2  VAL 580          2HG2      VAL 580  -0.954   8.419   2.312
  168   3HG2  VAL 580          3HG2      VAL 580   0.294   9.539   1.764
  169    H    SER 581           H        SER 581   0.461  12.188   5.358
  170    HA   SER 581           HA       SER 581  -1.729  13.645   6.759
  171   1HB   SER 581          1HB       SER 581   1.046  13.263   7.302
  172   2HB   SER 581          2HB       SER 581   0.796  14.977   6.984
  173    HG   SER 581           HG       SER 581  -0.203  13.348   9.012
  174    H    GLY 582           H        GLY 582   1.128  14.731   4.900
  175   1HA   GLY 582          1HA       GLY 582   0.697  17.126   3.987
  176   2HA   GLY 582          2HA       GLY 582  -0.718  16.385   3.236
  177    H    SER 583           H        SER 583   0.360  13.939   2.412
  178    HA   SER 583           HA       SER 583   2.810  14.486   0.880
  179   1HB   SER 583          1HB       SER 583   0.992  12.061   0.845
  180   2HB   SER 583          2HB       SER 583   2.595  12.163   0.126
  181    HG   SER 583           HG       SER 583   2.156  12.746   2.852
  182    H    SER 584           H        SER 584   0.841  16.280   0.119
  183    HA   SER 584           HA       SER 584  -0.970  15.724  -1.875
  184   1HB   SER 584          1HB       SER 584   0.822  17.981  -1.302
  185   2HB   SER 584          2HB       SER 584   0.372  17.861  -3.000
  186    HG   SER 584           HG       SER 584  -1.059  18.918  -1.171
  187    H    SER 585           H        SER 585   2.552  15.655  -2.161
  188    HA   SER 585           HA       SER 585   2.322  14.814  -5.000
  189   1HB   SER 585          1HB       SER 585   4.256  16.280  -3.517
  190   2HB   SER 585          2HB       SER 585   5.023  14.775  -4.016
  191    HG   SER 585           HG       SER 585   4.770  16.829  -5.489
  192    H    TRP 586           H        TRP 586   1.522  12.686  -4.769
  193    HA   TRP 586           HA       TRP 586   2.621  10.799  -2.890
  194   1HB   TRP 586          1HB       TRP 586   0.742  10.689  -5.190
  195   2HB   TRP 586          2HB       TRP 586   1.526   9.178  -4.732
  196    HD1  TRP 586           HD1      TRP 586  -1.269  11.424  -3.770
  197    HE1  TRP 586           HE1      TRP 586  -2.306  10.622  -1.547
  198    HE3  TRP 586           HE3      TRP 586   2.271   8.075  -2.268
  199    HZ2  TRP 586           HZ2      TRP 586  -1.742   8.820   0.556
  200    HZ3  TRP 586           HZ3      TRP 586   1.993   6.822  -0.143
  201    HH2  TRP 586           HH2      TRP 586  -0.006   7.192   1.271
  202    H    VAL 587           H        VAL 587   4.488   9.727  -3.011
  203    HA   VAL 587           HA       VAL 587   5.557   8.763  -5.551
  204    HB   VAL 587           HB       VAL 587   7.209  10.742  -3.951
  205   1HG1  VAL 587          1HG1      VAL 587   7.756   8.802  -6.053
  206   2HG1  VAL 587          2HG1      VAL 587   8.194  10.437  -6.554
  207   3HG1  VAL 587          3HG1      VAL 587   8.889   9.748  -5.086
  208   1HG2  VAL 587          1HG2      VAL 587   5.709  11.075  -6.569
  209   2HG2  VAL 587          2HG2      VAL 587   5.405  11.945  -5.065
  210   3HG2  VAL 587          3HG2      VAL 587   6.902  12.219  -5.955
  211    H    VAL 588           H        VAL 588   4.662   7.689  -2.969
  212    HA   VAL 588           HA       VAL 588   7.053   6.894  -1.489
  213    HB   VAL 588           HB       VAL 588   5.022   6.993  -0.209
  214   1HG1  VAL 588          1HG1      VAL 588   3.945   5.420  -2.536
  215   2HG1  VAL 588          2HG1      VAL 588   3.157   5.310  -0.963
  216   3HG1  VAL 588          3HG1      VAL 588   3.286   6.867  -1.778
  217   1HG2  VAL 588          1HG2      VAL 588   6.622   4.870  -0.091
  218   2HG2  VAL 588          2HG2      VAL 588   5.106   4.894   0.815
  219   3HG2  VAL 588          3HG2      VAL 588   5.201   4.037  -0.725
  220    H    THR 589           H        THR 589   7.625   4.616  -1.213
  221    HA   THR 589           HA       THR 589   7.031   2.967  -3.630
  222    HB   THR 589           HB       THR 589   9.566   2.181  -2.714
  223    HG1  THR 589           HG1      THR 589  10.698   4.087  -2.596
  224   1HG2  THR 589          1HG2      THR 589   8.423   2.626  -5.082
  225   2HG2  THR 589          2HG2      THR 589   9.324   4.137  -4.957
  226   3HG2  THR 589          3HG2      THR 589  10.177   2.594  -4.900
  227    H    LEU 590           H        LEU 590   5.730   1.383  -2.791
  228    HA   LEU 590           HA       LEU 590   6.065   0.430  -0.051
  229   1HB   LEU 590          1HB       LEU 590   4.260  -0.339  -2.348
  230   2HB   LEU 590          2HB       LEU 590   4.290  -1.266  -0.847
  231    HG   LEU 590           HG       LEU 590   4.149   1.541  -0.225
  232   1HD1  LEU 590          1HD1      LEU 590   3.136   1.686  -2.508
  233   2HD1  LEU 590          2HD1      LEU 590   1.923   0.508  -2.008
  234   3HD1  LEU 590          3HD1      LEU 590   1.994   2.087  -1.225
  235   1HD2  LEU 590          1HD2      LEU 590   3.424  -0.552   1.085
  236   2HD2  LEU 590          2HD2      LEU 590   2.324   0.826   1.130
  237   3HD2  LEU 590          3HD2      LEU 590   1.978  -0.544   0.075
  238    H    GLY 591           H        GLY 591   7.028  -1.488   0.590
  239   1HA   GLY 591          1HA       GLY 591   9.093  -2.793   0.004
  240   2HA   GLY 591          2HA       GLY 591   8.360  -3.069  -1.577
  241    H    LEU 592           H        LEU 592   7.094  -4.881  -1.807
  242    HA   LEU 592           HA       LEU 592   5.519  -6.042   0.267
  243   1HB   LEU 592          1HB       LEU 592   6.612  -7.351  -2.238
  244   2HB   LEU 592          2HB       LEU 592   5.217  -7.866  -1.304
  245    HG   LEU 592           HG       LEU 592   5.464  -5.202  -2.715
  246   1HD1  LEU 592          1HD1      LEU 592   5.032  -7.631  -3.897
  247   2HD1  LEU 592          2HD1      LEU 592   3.382  -7.144  -3.509
  248   3HD1  LEU 592          3HD1      LEU 592   4.395  -6.106  -4.513
  249   1HD2  LEU 592          1HD2      LEU 592   3.579  -6.346  -0.751
  250   2HD2  LEU 592          2HD2      LEU 592   3.878  -4.659  -1.170
  251   3HD2  LEU 592          3HD2      LEU 592   2.808  -5.640  -2.172
  252    H    ASN 593           H        ASN 593   6.090  -8.732   0.310
  253    HA   ASN 593           HA       ASN 593   8.842  -8.828   1.483
  254   1HB   ASN 593          1HB       ASN 593   6.212  -9.799   2.519
  255   2HB   ASN 593          2HB       ASN 593   7.643 -10.770   2.867
  256   2HD2  ASN 593          2HD2      ASN 593   5.904  -7.932   3.786
  257   1HD2  ASN 593          1HD2      ASN 593   7.056  -7.312   4.869
  258    H    GLY 594           H        GLY 594   8.920  -9.450  -1.052
  259   1HA   GLY 594          1HA       GLY 594   9.838 -12.064  -1.292
  260   2HA   GLY 594          2HA       GLY 594   9.195 -11.151  -2.659
  261    H    GLY 595           H        GLY 595   7.078 -11.589  -3.359
  262   1HA   GLY 595          1HA       GLY 595   5.749 -13.899  -1.996
  263   2HA   GLY 595          2HA       GLY 595   5.701 -13.644  -3.741
  264    H    GLN 596           H        GLN 596   4.948 -11.795  -0.759
  265    HA   GLN 596           HA       GLN 596   2.217 -11.491  -1.081
  266   1HB   GLN 596          1HB       GLN 596   4.110  -9.278  -0.228
  267   2HB   GLN 596          2HB       GLN 596   2.394  -9.392   0.166
  268   1HG   GLN 596          1HG       GLN 596   2.903 -11.620   1.269
  269   2HG   GLN 596          2HG       GLN 596   4.614 -11.241   1.069
  270   2HE2  GLN 596          2HE2      GLN 596   4.316  -8.351   1.546
  271   1HE2  GLN 596          1HE2      GLN 596   3.969  -8.163   3.197
  272    H    SER 597           H        SER 597   1.120 -10.919  -2.895
  273    HA   SER 597           HA       SER 597   2.287  -8.763  -4.608
  274   1HB   SER 597          1HB       SER 597   0.152 -10.259  -5.872
  275   2HB   SER 597          2HB       SER 597   1.817 -10.038  -6.403
  276    HG   SER 597           HG       SER 597   1.615 -12.181  -5.992
  277    H    VAL 598           H        VAL 598   0.671  -7.302  -5.618
  278    HA   VAL 598           HA       VAL 598  -1.384  -6.548  -3.657
  279    HB   VAL 598           HB       VAL 598  -0.577  -5.311  -6.307
  280   1HG1  VAL 598          1HG1      VAL 598  -2.836  -4.844  -4.527
  281   2HG1  VAL 598          2HG1      VAL 598  -1.833  -3.403  -4.698
  282   3HG1  VAL 598          3HG1      VAL 598  -2.519  -4.175  -6.128
  283   1HG2  VAL 598          1HG2      VAL 598   0.308  -5.019  -3.477
  284   2HG2  VAL 598          2HG2      VAL 598   1.225  -4.807  -4.969
  285   3HG2  VAL 598          3HG2      VAL 598   0.141  -3.533  -4.412
  286    H    GLN 599           H        GLN 599  -3.579  -6.835  -3.922
  287    HA   GLN 599           HA       GLN 599  -4.427  -8.325  -6.367
  288   1HB   GLN 599          1HB       GLN 599  -4.778  -9.476  -4.187
  289   2HB   GLN 599          2HB       GLN 599  -5.797  -8.134  -3.667
  290   1HG   GLN 599          1HG       GLN 599  -6.769  -8.895  -6.204
  291   2HG   GLN 599          2HG       GLN 599  -6.493 -10.398  -5.323
  292   2HE2  GLN 599          2HE2      GLN 599  -9.148  -9.491  -5.907
  293   1HE2  GLN 599          1HE2      GLN 599  -9.904  -9.074  -4.446
  294    H    SER 600           H        SER 600  -5.395  -5.690  -4.169
  295    HA   SER 600           HA       SER 600  -6.535  -4.195  -6.390
  296   1HB   SER 600          1HB       SER 600  -8.809  -4.162  -4.936
  297   2HB   SER 600          2HB       SER 600  -8.543  -5.293  -6.260
  298    HG   SER 600           HG       SER 600  -9.185  -6.408  -4.407
  299    H    SER 601           H        SER 601  -7.298  -2.050  -5.655
  300    HA   SER 601           HA       SER 601  -6.671  -1.348  -2.848
  301   1HB   SER 601          1HB       SER 601  -5.353   0.683  -3.914
  302   2HB   SER 601          2HB       SER 601  -4.541  -0.855  -3.634
  303    HG   SER 601           HG       SER 601  -5.679   0.121  -6.044
  304    H    TRP 602           H        TRP 602  -7.221   1.074  -2.512
  305    HA   TRP 602           HA       TRP 602  -9.087   2.235  -4.445
  306   1HB   TRP 602          1HB       TRP 602 -11.031   2.212  -2.935
  307   2HB   TRP 602          2HB       TRP 602 -10.522   0.566  -3.312
  308    HD1  TRP 602           HD1      TRP 602 -10.412   3.166  -0.498
  309    HE1  TRP 602           HE1      TRP 602  -9.955   1.958   1.721
  310    HE3  TRP 602           HE3      TRP 602  -9.538  -1.556  -2.233
  311    HZ2  TRP 602           HZ2      TRP 602  -9.302  -0.670   2.651
  312    HZ3  TRP 602           HZ3      TRP 602  -9.001  -3.392  -0.657
  313    HH2  TRP 602           HH2      TRP 602  -8.882  -2.956   1.780
  314    H    ASN 603           H        ASN 603  -9.665   4.420  -3.859
  315    HA   ASN 603           HA       ASN 603  -9.427   6.464  -2.704
  316   1HB   ASN 603          1HB       ASN 603  -9.090   4.528  -0.674
  317   2HB   ASN 603          2HB       ASN 603  -7.733   5.643  -0.513
  318   2HD2  ASN 603          2HD2      ASN 603  -9.206   7.969  -1.601
  319   1HD2  ASN 603          1HD2      ASN 603 -10.328   8.424  -0.411
  320    H    ALA 604           H        ALA 604  -7.446   5.169  -4.579
  321    HA   ALA 604           HA       ALA 604  -5.559   7.164  -4.858
  322   1HB   ALA 604          1HB       ALA 604  -4.731   5.148  -2.775
  323   2HB   ALA 604          2HB       ALA 604  -3.521   5.979  -3.753
  324   3HB   ALA 604          3HB       ALA 604  -4.607   6.906  -2.718
  325    H    ALA 605           H        ALA 605  -3.567   6.398  -6.119
  326    HA   ALA 605           HA       ALA 605  -4.278   3.905  -7.614
  327   1HB   ALA 605          1HB       ALA 605  -4.257   6.287  -8.745
  328   2HB   ALA 605          2HB       ALA 605  -2.511   6.044  -8.760
  329   3HB   ALA 605          3HB       ALA 605  -3.566   4.906  -9.596
  330    H    LEU 606           H        LEU 606  -2.509   2.528  -8.248
  331    HA   LEU 606           HA       LEU 606   0.070   3.091  -6.847
  332   1HB   LEU 606          1HB       LEU 606   0.020   0.415  -6.677
  333   2HB   LEU 606          2HB       LEU 606  -0.668   1.441  -5.418
  334    HG   LEU 606           HG       LEU 606  -2.360   0.596  -7.760
  335   1HD1  LEU 606          1HD1      LEU 606  -1.669  -1.026  -5.297
  336   2HD1  LEU 606          2HD1      LEU 606  -3.143  -1.301  -6.225
  337   3HD1  LEU 606          3HD1      LEU 606  -1.567  -1.526  -6.985
  338   1HD2  LEU 606          1HD2      LEU 606  -2.884   2.330  -5.802
  339   2HD2  LEU 606          2HD2      LEU 606  -4.134   1.243  -6.406
  340   3HD2  LEU 606          3HD2      LEU 606  -3.274   0.855  -4.917
  341    H    THR 607           H        THR 607   1.930   2.176  -7.893
  342    HA   THR 607           HA       THR 607   1.409   1.357 -10.723
  343    HB   THR 607           HB       THR 607   3.959   2.605  -9.678
  344    HG1  THR 607           HG1      THR 607   3.014   4.518 -10.721
  345   1HG2  THR 607          1HG2      THR 607   2.995   1.577 -12.221
  346   2HG2  THR 607          2HG2      THR 607   3.483   3.267 -12.353
  347   3HG2  THR 607          3HG2      THR 607   4.627   2.063 -11.760
  348    H    GLY 608           H        GLY 608   1.952  -0.724 -11.151
  349   1HA   GLY 608          1HA       GLY 608   4.223  -1.937  -9.649
  350   2HA   GLY 608          2HA       GLY 608   3.607  -2.518 -11.197
  351    H    SER 609           H        SER 609   3.739  -4.551  -9.630
  352    HA   SER 609           HA       SER 609   1.453  -4.789  -7.803
  353   1HB   SER 609          1HB       SER 609   1.420  -6.818  -9.980
  354   2HB   SER 609          2HB       SER 609   0.081  -6.127  -9.068
  355    HG   SER 609           HG       SER 609  -0.099  -5.178 -11.005
  356    H    SER 610           H        SER 610   4.478  -5.206  -7.986
  357    HA   SER 610           HA       SER 610   4.769  -7.299  -6.155
  358   1HB   SER 610          1HB       SER 610   5.850  -8.943  -7.991
  359   2HB   SER 610          2HB       SER 610   4.164  -9.062  -7.495
  360    HG   SER 610           HG       SER 610   4.103  -8.928  -9.676
  361    H    GLY 611           H        GLY 611   6.566  -6.347  -5.298
  362   1HA   GLY 611          1HA       GLY 611   8.843  -5.789  -7.159
  363   2HA   GLY 611          2HA       GLY 611   9.080  -6.461  -5.545
  364    H    THR 612           H        THR 612   8.296  -3.565  -7.364
  365    HA   THR 612           HA       THR 612   8.330  -1.986  -4.832
  366    HB   THR 612           HB       THR 612   9.943  -1.394  -7.334
  367    HG1  THR 612           HG1      THR 612  10.941  -1.736  -4.733
  368   1HG2  THR 612          1HG2      THR 612   8.816   0.447  -5.653
  369   2HG2  THR 612          2HG2      THR 612  10.372   0.170  -4.870
  370   3HG2  THR 612          3HG2      THR 612  10.313   0.706  -6.549
  371    H    VAL 613           H        VAL 613   6.323  -1.065  -4.838
  372    HA   VAL 613           HA       VAL 613   5.276  -0.017  -7.424
  373    HB   VAL 613           HB       VAL 613   4.031  -1.242  -5.003
  374   1HG1  VAL 613          1HG1      VAL 613   3.089   1.035  -5.030
  375   2HG1  VAL 613          2HG1      VAL 613   2.636   0.827  -6.722
  376   3HG1  VAL 613          3HG1      VAL 613   1.875  -0.164  -5.477
  377   1HG2  VAL 613          1HG2      VAL 613   4.266  -1.796  -7.763
  378   2HG2  VAL 613          2HG2      VAL 613   3.329  -2.698  -6.572
  379   3HG2  VAL 613          3HG2      VAL 613   2.568  -1.400  -7.492
  380    H    THR 614           H        THR 614   4.048   2.068  -7.227
  381    HA   THR 614           HA       THR 614   4.952   3.728  -4.921
  382    HB   THR 614           HB       THR 614   5.121   4.503  -7.850
  383    HG1  THR 614           HG1      THR 614   6.913   3.401  -7.414
  384   1HG2  THR 614          1HG2      THR 614   5.065   6.065  -5.348
  385   2HG2  THR 614          2HG2      THR 614   6.404   6.457  -6.426
  386   3HG2  THR 614          3HG2      THR 614   4.742   6.579  -7.004
  387    H    ALA 615           H        ALA 615   3.489   5.400  -4.349
  388    HA   ALA 615           HA       ALA 615   0.734   4.938  -5.272
  389   1HB   ALA 615          1HB       ALA 615   2.021   6.262  -3.006
  390   2HB   ALA 615          2HB       ALA 615   0.679   7.204  -3.657
  391   3HB   ALA 615          3HB       ALA 615   0.416   5.545  -3.117
  392    H    ARG 616           H        ARG 616  -0.602   6.601  -6.221
  393    HA   ARG 616           HA       ARG 616   0.862   8.915  -7.389
  394   1HB   ARG 616          1HB       ARG 616  -0.225   6.612  -8.833
  395   2HB   ARG 616          2HB       ARG 616  -0.881   8.143  -9.411
  396   1HG   ARG 616          1HG       ARG 616   1.396   9.030  -9.692
  397   2HG   ARG 616          2HG       ARG 616   2.069   7.518  -9.081
  398   1HD   ARG 616          1HD       ARG 616   1.599   6.367 -11.014
  399   2HD   ARG 616          2HD       ARG 616   0.149   7.313 -11.348
  400    HE   ARG 616           HE       ARG 616   2.743   8.703 -11.655
  401   1HH1  ARG 616          1HH1      ARG 616   0.181   9.700 -12.847
  402   2HH1  ARG 616          2HH1      ARG 616   0.340   9.219 -14.503
  403   1HH2  ARG 616          1HH2      ARG 616   2.891   6.956 -13.878
  404   2HH2  ARG 616          2HH2      ARG 616   1.874   7.666 -15.087
  405    HA   PRO 617           HA       PRO 617  -2.820  11.025  -6.261
  406   1HB   PRO 617          1HB       PRO 617  -2.551  13.208  -7.911
  407   2HB   PRO 617          2HB       PRO 617  -1.592  12.968  -6.440
  408   1HG   PRO 617          1HG       PRO 617  -0.767  12.654  -9.290
  409   2HG   PRO 617          2HG       PRO 617   0.219  13.053  -7.874
  410   1HD   PRO 617          1HD       PRO 617   0.060  10.516  -9.114
  411   2HD   PRO 617          2HD       PRO 617   0.754  10.853  -7.513
  412    H    ASN 618           H        ASN 618  -4.951  11.509  -7.076
  413    HA   ASN 618           HA       ASN 618  -5.488  11.117  -9.949
  414   1HB   ASN 618          1HB       ASN 618  -7.023   9.281  -9.650
  415   2HB   ASN 618          2HB       ASN 618  -5.503   8.820  -8.883
  416   2HD2  ASN 618          2HD2      ASN 618  -7.585   7.426  -7.889
  417   1HD2  ASN 618          1HD2      ASN 618  -8.100   8.024  -6.387
  418    H    GLY 619           H        GLY 619  -5.813  13.132  -7.647
  419   1HA   GLY 619          1HA       GLY 619  -8.770  13.454  -7.705
  420   2HA   GLY 619          2HA       GLY 619  -7.766  14.772  -8.312
  421    H    SER 620           H        SER 620  -7.478  12.604  -5.475
  422    HA   SER 620           HA       SER 620  -6.273  14.356  -3.705
  423   1HB   SER 620          1HB       SER 620  -9.054  15.127  -4.254
  424   2HB   SER 620          2HB       SER 620  -8.714  14.919  -2.538
  425    HG   SER 620           HG       SER 620  -7.508  16.642  -2.595
  426    H    GLY 621           H        GLY 621  -5.621  12.771  -2.332
  427   1HA   GLY 621          1HA       GLY 621  -6.883  10.303  -1.879
  428   2HA   GLY 621          2HA       GLY 621  -7.490  11.392  -0.631
  429    H    ASN 622           H        ASN 622  -6.381  10.851   1.205
  430    HA   ASN 622           HA       ASN 622  -3.402  10.650   0.987
  431   1HB   ASN 622          1HB       ASN 622  -4.897  11.543   3.457
  432   2HB   ASN 622          2HB       ASN 622  -3.189  11.761   3.078
  433   2HD2  ASN 622          2HD2      ASN 622  -2.789  13.156   1.010
  434   1HD2  ASN 622          1HD2      ASN 622  -3.826  14.479   0.774
  435    H    SER 623           H        SER 623  -6.301   9.099   1.920
  436    HA   SER 623           HA       SER 623  -4.738   7.062   3.457
  437   1HB   SER 623          1HB       SER 623  -7.665   6.973   3.718
  438   2HB   SER 623          2HB       SER 623  -6.425   6.912   4.967
  439    HG   SER 623           HG       SER 623  -7.956   8.895   4.542
  440    H    PHE 624           H        PHE 624  -4.388   5.289   2.207
  441    HA   PHE 624           HA       PHE 624  -6.615   4.386   0.433
  442   1HB   PHE 624          1HB       PHE 624  -5.078   3.884  -1.340
  443   2HB   PHE 624          2HB       PHE 624  -4.731   5.536  -0.829
  444    HD1  PHE 624           HD1      PHE 624  -3.625   2.001  -0.536
  445    HD2  PHE 624           HD2      PHE 624  -2.633   6.122   0.160
  446    HE1  PHE 624           HE1      PHE 624  -1.287   1.351  -0.025
  447    HE2  PHE 624           HE2      PHE 624  -0.292   5.471   0.669
  448    HZ   PHE 624           HZ       PHE 624   0.379   3.086   0.577
  449    H    GLY 625           H        GLY 625  -6.900   2.150   0.350
  450   1HA   GLY 625          1HA       GLY 625  -6.877   0.233   1.937
  451   2HA   GLY 625          2HA       GLY 625  -5.169   0.577   2.217
  452    H    VAL 626           H        VAL 626  -4.625  -1.602   1.543
  453    HA   VAL 626           HA       VAL 626  -5.203  -2.288  -1.284
  454    HB   VAL 626           HB       VAL 626  -2.390  -2.126  -0.159
  455   1HG1  VAL 626          1HG1      VAL 626  -3.587  -3.175  -2.708
  456   2HG1  VAL 626          2HG1      VAL 626  -1.963  -2.488  -2.728
  457   3HG1  VAL 626          3HG1      VAL 626  -2.320  -3.878  -1.703
  458   1HG2  VAL 626          1HG2      VAL 626  -4.057  -0.318  -1.866
  459   2HG2  VAL 626          2HG2      VAL 626  -2.842   0.091  -0.655
  460   3HG2  VAL 626          3HG2      VAL 626  -2.343  -0.470  -2.251
  461    H    THR 627           H        THR 627  -4.924  -4.548  -1.721
  462    HA   THR 627           HA       THR 627  -5.094  -6.217   0.709
  463    HB   THR 627           HB       THR 627  -5.280  -7.172  -2.152
  464    HG1  THR 627           HG1      THR 627  -7.180  -6.299  -2.299
  465   1HG2  THR 627          1HG2      THR 627  -5.752  -8.269   0.527
  466   2HG2  THR 627          2HG2      THR 627  -7.104  -8.517  -0.578
  467   3HG2  THR 627          3HG2      THR 627  -5.498  -9.109  -1.003
  468    H    PHE 628           H        PHE 628  -3.887  -8.413   0.536
  469    HA   PHE 628           HA       PHE 628  -1.372  -8.360  -0.963
  470   1HB   PHE 628          1HB       PHE 628  -1.411  -8.048   2.051
  471   2HB   PHE 628          2HB       PHE 628   0.017  -8.540   1.140
  472    HD1  PHE 628           HD1      PHE 628   0.867  -6.997  -0.714
  473    HD2  PHE 628           HD2      PHE 628  -2.011  -5.767   2.228
  474    HE1  PHE 628           HE1      PHE 628   1.367  -4.621  -1.217
  475    HE2  PHE 628           HE2      PHE 628  -1.511  -3.391   1.724
  476    HZ   PHE 628           HZ       PHE 628   0.179  -2.818   0.003
  477    H    TYR 629           H        TYR 629  -1.412 -10.442  -1.678
  478    HA   TYR 629           HA       TYR 629  -2.719 -12.578  -0.237
  479   1HB   TYR 629          1HB       TYR 629  -0.898 -12.472  -2.641
  480   2HB   TYR 629          2HB       TYR 629  -1.419 -14.012  -1.960
  481    HD1  TYR 629           HD1      TYR 629  -4.007 -14.234  -1.498
  482    HD2  TYR 629           HD2      TYR 629  -2.254 -11.416  -4.225
  483    HE1  TYR 629           HE1      TYR 629  -6.179 -14.022  -2.676
  484    HE2  TYR 629           HE2      TYR 629  -4.426 -11.204  -5.403
  485    HH   TYR 629           HH       TYR 629  -7.019 -13.361  -4.877
  486    H    LYS 630           H        LYS 630  -1.803 -14.160   1.086
  487    HA   LYS 630           HA       LYS 630   1.077 -13.740   1.783
  488   1HB   LYS 630          1HB       LYS 630   0.048 -15.101   3.925
  489   2HB   LYS 630          2HB       LYS 630   0.198 -13.346   3.846
  490   1HG   LYS 630          1HG       LYS 630  -2.106 -13.255   2.854
  491   2HG   LYS 630          2HG       LYS 630  -2.247 -14.991   3.137
  492   1HD   LYS 630          1HD       LYS 630  -1.553 -13.049   5.349
  493   2HD   LYS 630          2HD       LYS 630  -3.221 -13.468   4.953
  494   1HE   LYS 630          1HE       LYS 630  -2.917 -15.190   6.403
  495   2HE   LYS 630          2HE       LYS 630  -2.038 -15.944   5.074
  496   1HZ   LYS 630          1HZ       LYS 630  -0.335 -14.143   6.390
  497   2HZ   LYS 630          2HZ       LYS 630  -1.046 -15.156   7.555
  498   3HZ   LYS 630          3HZ       LYS 630  -0.189 -15.831   6.256
  499    H    ASN 631           H        ASN 631  -1.409 -16.315   2.033
  500    HA   ASN 631           HA       ASN 631  -1.123 -18.651   1.833
  501   1HB   ASN 631          1HB       ASN 631   0.598 -17.918  -0.539
  502   2HB   ASN 631          2HB       ASN 631  -0.489 -19.296  -0.360
  503   2HD2  ASN 631          2HD2      ASN 631  -0.379 -16.726  -2.221
  504   1HD2  ASN 631          1HD2      ASN 631  -1.993 -16.200  -2.202
  505    H    GLY 632           H        GLY 632   0.935 -17.219   3.441
  506   1HA   GLY 632          1HA       GLY 632   3.225 -19.093   2.991
  507   2HA   GLY 632          2HA       GLY 632   2.601 -18.747   4.604
  508    H    SER 633           H        SER 633   2.173 -15.869   3.898
  509    HA   SER 633           HA       SER 633   4.905 -14.884   3.373
  510   1HB   SER 633          1HB       SER 633   3.919 -12.697   3.299
  511   2HB   SER 633          2HB       SER 633   2.806 -13.773   2.460
  512    HG   SER 633           HG       SER 633   1.950 -13.965   4.805
  513    H    SER 634           H        SER 634   4.444 -12.532   5.171
  514    HA   SER 634           HA       SER 634   4.220 -13.481   7.881
  515   1HB   SER 634          1HB       SER 634   6.988 -13.191   6.703
  516   2HB   SER 634          2HB       SER 634   6.687 -13.082   8.435
  517    HG   SER 634           HG       SER 634   6.973 -15.253   6.967
  518    H    ALA 635           H        ALA 635   6.820 -11.349   7.744
  519    HA   ALA 635           HA       ALA 635   5.628  -9.193   8.986
  520   1HB   ALA 635          1HB       ALA 635   8.025  -9.243   8.620
  521   2HB   ALA 635          2HB       ALA 635   7.388  -7.764   7.902
  522   3HB   ALA 635          3HB       ALA 635   7.802  -9.136   6.874
  523    H    THR 636           H        THR 636   4.229  -7.576   8.401
  524    HA   THR 636           HA       THR 636   2.841  -7.764   5.881
  525    HB   THR 636           HB       THR 636   2.367  -5.260   7.214
  526    HG1  THR 636           HG1      THR 636   1.875  -6.046   9.246
  527   1HG2  THR 636          1HG2      THR 636   0.937  -7.286   5.977
  528   2HG2  THR 636          2HG2      THR 636   0.444  -7.417   7.665
  529   3HG2  THR 636          3HG2      THR 636   0.237  -5.893   6.802
  530    HA   PRO 637           HA       PRO 637   5.129  -4.856   3.517
  531   1HB   PRO 637          1HB       PRO 637   3.116  -3.641   2.093
  532   2HB   PRO 637          2HB       PRO 637   3.682  -5.290   1.775
  533   1HG   PRO 637          1HG       PRO 637   1.167  -4.393   3.099
  534   2HG   PRO 637          2HG       PRO 637   1.501  -5.899   2.229
  535   1HD   PRO 637          1HD       PRO 637   1.419  -5.582   5.045
  536   2HD   PRO 637          2HD       PRO 637   2.044  -6.995   4.168
  537    H    GLY 638           H        GLY 638   5.229  -2.417   2.946
  538   1HA   GLY 638          1HA       GLY 638   5.510  -0.757   5.082
  539   2HA   GLY 638          2HA       GLY 638   3.778  -0.632   4.775
  540    H    ALA 639           H        ALA 639   4.133   1.636   4.218
  541    HA   ALA 639           HA       ALA 639   5.051   1.939   1.403
  542   1HB   ALA 639          1HB       ALA 639   3.363   3.420   1.150
  543   2HB   ALA 639          2HB       ALA 639   2.766   2.839   2.704
  544   3HB   ALA 639          3HB       ALA 639   3.790   4.273   2.633
  545    H    THR 640           H        THR 640   6.803   3.197   0.924
  546    HA   THR 640           HA       THR 640   8.345   4.288   3.205
  547    HB   THR 640           HB       THR 640   9.317   4.456   0.409
  548    HG1  THR 640           HG1      THR 640   9.530   2.037   1.815
  549   1HG2  THR 640          1HG2      THR 640  10.369   4.367   3.136
  550   2HG2  THR 640          2HG2      THR 640  11.232   3.292   2.037
  551   3HG2  THR 640          3HG2      THR 640  11.107   5.013   1.671
  552    H    CYS 641           H        CYS 641   9.048   6.428   3.288
  553    HA   CYS 641           HA       CYS 641   8.333   8.366   1.236
  554   1HB   CYS 641          1HB       CYS 641   6.673   8.043   3.685
  555   2HB   CYS 641          2HB       CYS 641   7.067   9.693   3.217
  556    H    ALA 642           H        ALA 642  10.782   8.232   1.677
  557    HA   ALA 642           HA       ALA 642  11.469  10.169   3.854
  558   1HB   ALA 642          1HB       ALA 642  13.744   8.601   3.056
  559   2HB   ALA 642          2HB       ALA 642  12.417   7.518   3.482
  560   3HB   ALA 642          3HB       ALA 642  12.989   8.711   4.649
  561    H    THR 643           H        THR 643  13.616  11.311   3.329
  562    HA   THR 643           HA       THR 643  13.708  11.882   0.395
  563    HB   THR 643           HB       THR 643  14.336  14.151   0.923
  564    HG1  THR 643           HG1      THR 643  14.596  13.052   3.479
  565   1HG2  THR 643          1HG2      THR 643  11.944  13.014   2.331
  566   2HG2  THR 643          2HG2      THR 643  12.319  14.728   2.513
  567   3HG2  THR 643          3HG2      THR 643  12.008  14.058   0.911
  568    H    GLY 644           H        GLY 644  15.447  10.747  -0.314
  569   1HA   GLY 644          1HA       GLY 644  17.997  11.015   1.230
  570   2HA   GLY 644          2HA       GLY 644  17.951  11.113  -0.531

  No H/Q in entry =         570