*HEADER    PROTEINASE INHIBITOR (TRYPSIN)          27-MAR-91   3CTI    
*COMPND    TRYPSIN INHIBITOR (/NMR$, 6 SIMULATED ANNEALING STRUCTURES) 
*COMPND   2 (/CMTI$ I)                                                 
*AUTHOR    M.NILGES,J.HABAZETTL,A.T.BRUENGER,T.A.HOLAK                 
*REVDAT   1   15-APR-92 3CTI    0                                      

REMARK
REMARK CMTI-I REFINEMENT AGAINST NOESY INTENSITIES
REMARK NOESY INTENSITY FILE
REMARK M.NILGES,J.HABAZETTL,A.T.BRUENGER,T.A.HOLAK                                     
REMARK
REMARK THIS FILE CONTAINS ALL USED INTENSITIES IN THE 
REMARK FORMAT READABLE BY THE EXTENDED VERSION OF X-PLOR
REMARK USED IN THE REFINEMENT. THERE ARE THREE SETS OF
REMARK INTENSITIES IN THIS FILE. THE FIRST CONTAINS VALUES
REMARK FROM A BUILDUP CURVE MEASURED AT FOUR MIXING TIMES
REMARK 50, 100, 150, 200 MS, THE SECOND ADDITIONAL VALUES
REMARK FROM H2O AND D2O SPECTRA WITH 150 MS MIXING TIME,
REMARK THE THIRD INTENSITIES WITH ZERO VALUES FOR NON-EXISTANT
REMARK NOES WHICH SEEMED STRUCTURALLY IMPORTANT, FOR ALL FOUR
REMARK MIXING TIMES.
REMARK ENTRIES FOLLOWING A ! ARE TREATED AS COMMENTS.
REMARK FOR UNASSIGNED METHYLENE PROTONS AND OTHER AMBIGUOUS
REMARK PEAKS, THE SUM OF THE OBSERVED INTENSITIES IS RESTRAINED
REMARK TO THE SUM OF THE CORRESPONDING CALCULATED INTENSITIES.


REMARK BUILDUP CURVE (50, 100, 150, 200 MS) IN H2O

CLASS  50
CLASS 100
CLASS 150
CLASS 200
ERROR INPUT=PLUSMINUS MODE=ABSOLUTE END

! BACKBONE
!HN(i)-HN(i+1) resid 1-16
ASSIGN (resid  12 and name hn)(resid 11 and name hn)
  29.7 0.3 0.3 44.0 0.3 0.3 47.7 0.3 0.3 46.7 0.3 0.3     !
ASSIGN (resid  13 and name hn)(resid 12 and name hn)
  2.0 0.8 0.5 3.0 0.8 0.5 3.6 0.5 0.5 3.2 0.5 0.5         ! a
ASSIGN (resid  14 and name hn)(resid 13 and name hn)
  0.9 0.5 0.5 4.9 0.3 0.3 7.2 0.3 0.3 9.5 0.3 0.3         !
ASSIGN (resid  15 and name hn)(resid 14 and name hn)
  3.0 2.0 0.4 4.0 0.4 0.4 4.5 0.3 0.3 7.1 0.3 0.3         !
  
!HN(i)-HN(i+1) resid 17-29
ASSIGN (resid  20 and name hn)(resid 19 and name hn)
  6.0 0.3 0.3 10.0 0.3 0.3 14.0 0.3 0.3 17.0 0.3 0.3      !
ASSIGN (resid  25 and name hn)(resid 24 and name hn)
  3.2 0.3 0.3 5.6 0.3 0.3 8.7 0.3 0.3 9.7 0.3 0.3         !
ASSIGN (resid  26 and name hn)(resid 25 and name hn)
  7.3 0.3 0.3 10.0 1.0 0.3 14.0 1.0 0.3 15.0 1.0 0.3      !
ASSIGN (resid  27 and name hn)(resid 26 and name hn)
  7.0 0.3 0.3 11.6 0.3 0.3 16.7 0.3 0.3 20.2 0.3 0.3      !
  
!HN(i+1)-HA(i) resid 1-16
ASSIGN (resid 3 and name hn)(resid 2 and name ha)
  24.0 0.3 0.3 45.5 0.3 0.3 57.3 0.3 0.3 62.0 0.3 0.3     !i
ASSIGN ((resid 5 or resid 24) and name hn)
          ((resid 4 or resid 5 or resid 23) and name ha)
  41.4 0.3 0.3 67.2 0.3 0.3 82.2 0.3 0.3 87.0 0.3 0.3     !+5ha,24-23ha
ASSIGN (resid 6 and name hn)(resid 5 and name ha)
  20.0 0.3 0.3 31.8 0.3 0.3 39.9 0.3 0.3 43.2 0.3 0.3     !
ASSIGN (resid 7 and name hn)(resid 6 and name ha)
  38.9 0.3 0.3 54.5 0.3 0.3 70.0 0.3 0.3 64.0 0.3 0.3     !
ASSIGN (resid 8 and name hn)(resid 7 and name ha)
  18.0 0.3 0.3 27.0 0.3 0.3 31.0 0.3 0.3 30.5 0.3 0.3     !
ASSIGN (resid 9 and name hn)
          ((resid 8 or resid 9) and name ha)
  23.5 0.3 0.3 34.7 0.3 0.3 38.4 0.3 0.3 38.7 0.3 0.3     !+9ha
ASSIGN (resid 10 and name hn)(resid 9 and name ha)
  17.4 0.3 0.3 24.0 0.3 0.3 26.4 0.3 0.3 26.7 0.3 0.3     !
ASSIGN (resid 12 and name hn)(resid 11 and name ha)
  0.0 0.3 2.0 1.6 0.5 0.8 4.5 0.3 0.3 6.2 0.3 0.3         !
ASSIGN (resid 14 and name hn)(resid 13 and name ha)
  5.0 2.0 0.3 7.1 0.5 0.5 8.1 0.3 0.3 8.0 0.3 0.3         !maxso 14-14b1
ASSIGN (resid 15 and name hn)(resid 14 and name ha)
  2.8 0.5 0.5 5.6 0.3 0.3 8.0 0.3 0.3 11.1 0.3 0.3        !
ASSIGN (resid 16 and name hn)(resid 15 and name ha)
  3.9 0.3 0.3 8.0 0.3 0.3 11.4 0.3 0.3 13.8 0.3 0.3       ! so 15-15a
  
!HN(i+1)-HA(i) 17-29
ASSIGN (resid 18 and name hn)(resid 17 and name ha)
  24.8 0.3 0.3 37.5 0.3 0.3 44.1 0.3 0.3 45.8 0.3 0.3     !
ASSIGN (resid 19 and name hn)(resid 18 and name ha)
  4.7 0.3 0.3 9.2 0.3 0.3 13.5 0.3 0.3 15.1 0.3 0.3       !
ASSIGN (resid 21 and name hn)(resid 20 and name ha)
  11.2 0.3 0.3 15.4 0.3 0.3 15.8 0.3 0.3 15.0 0.3 0.3     !
ASSIGN (resid 22 and name hn)(resid 21 and name ha)
  15.1 0.3 0.3 23.5 0.3 0.3 29.1 0.3 0.3 30.8 0.3 0.3     !
!
ASSIGN (resid 25 and name hn)(resid 24 and name ha)
  11.8 0.3 0.3 19.2 0.3 0.3 25.2 0.3 0.3 27.4 0.3 0.3     !
ASSIGN (resid 28 and name hn)(resid 27 and name ha)
  18.0 0.3 0.3 28.0 0.3 0.3 32.0 0.3 0.3 32.0 0.3 0.3     !
ASSIGN (resid 29 and name hn)(resid 28 and name ha)
  15.1 0.3 0.3 22.0 0.3 0.3 24.0 0.3 0.3 25.0 0.3 0.3     !
    !18
ASSIGN (resid 18 and name hn)(resid 18 and name ha)
  24.8 0.3 0.3 37.7 0.3 0.3 45.2 0.3 0.3 48.2 0.3 0.3     !
  
! SIDECHAIN
!HN(i+1)-HB#(i)
ASSIGN (resid 2 and name hn)(resid 1 and name hb#)
  4.0 2.0 0.3 4.5 2.0 0.3 5.0 0.3 0.3 5.0 0.3 0.3         !
ASSIGN (resid 6 and name hn)(resid 5 and name hb#)
  0.5 0.5 0.3 1.8 0.5 0.5 3.0 0.4 0.4 3.0 0.3 0.3         !
ASSIGN (resid 18 and name hn)(resid 17 and name hg)
  0.0 0.0 0.0 1.5 1.0 0.5 4.4 1.0 0.3 6.3 0.3 0.3         !
ASSIGN (resid 19 and name hn)(resid 18 and name hb#)
  22.0 0.0 0.3 36.7 0.3 0.3 43.0 0.3 0.3 45.0 0.3 0.3     ! Me
  
!HN(i+1)-HG#(i)
ASSIGN (resid 2 and name hn)(resid 1 and name hg1)
  0.4 0.4 1.0 1.6 0.5 0.4 2.0 0.3 0.3 3.5 0.3 0.3         !
ASSIGN (resid 2 and name hn)(resid 1 and name hg2)
  0.0 0.0 0.8 2.5 0.3 0.3 3.2 0.3 0.3 4.0 0.3 0.3         !
ASSIGN (resid 18 and name hn)(resid 17 and name hd*)
  4.7 2.0 1.0 8.0 1.0 1.0 12.0 0.5 0.5 15.6 0.5 0.5       !Me

!NH(i+j)-HB, HG etc
ASSIGN (resid 20 and name hn)(resid 18 and name hb#)
  1.0 1.0 0.3  9.4 2.0 0.3 14.7 0.3 0.3 20.0 0.3 0.3      !Me
  
! ALIPHATIC
! SIDECHAIN INTRA

!HN(i)-Hb#(i)
ASSIGN (resid 5 and name hn)(resid 5 and name hb#)
  5.0 0.3 0.3 10.2 0.3 0.3 12.5 0.3 0.3 13.5 0.3 0.3      !one
ASSIGN ((resid 15 or resid 16) and name hn)
          (resid 15 and name hb#)
  17.8 0.3 0.3 30.0 0.3 0.3 38.0 0.3 0.3 42.0 0.3 0.3     !+so16n-15b
ASSIGN (resid 18 and name hn)
         ((resid 17 and name hb2) or (resid 18 and name hb#))
  13.4 0.3 0.3 25.4 0.3 0.3 30.0 0.3 0.3 33.6 0.3 0.3     ! +17hb2
  
!HN(i)-HG#(i)
!RESIDUES
!2
ASSIGN (resid 2 and name hn)(resid 2 and name hb)
  7.4 0.3 0.3 12.4 0.3 0.3 16.0 0.3 0.3 17.0 0.3 0.3      !
ASSIGN (resid 19 and name hn)(resid 2 and name hg1#)
  0.5 0.5 0.5 1.0 1.0 0.3 1.5 1.0 0.5 1.7 0.5 0.5         ! Me
ASSIGN (resid 19 and name hn)(resid 2 and name hg2#)
  2.5 0.3 0.3 3.0 0.3 0.3 4.2 0.3 0.3 4.8 0.3 0.3         ! Me
ASSIGN (resid 2 and name hn)(resid 2 and name hg1#)
  7.6 0.3 0.3 13.4 0.3 0.3 16.4 0.3 0.3 18.1 0.3 0.3      ! Me
ASSIGN (resid 2 and name hn)(resid 2 and name hg2#)
  2.1 2.0 0.3 3.8 2.0 0.3 6.0 3.0 0.3 7.1 3.0 0.3         ! max sh Me
ASSIGN (resid 3 and name hn)(resid 2 and name hb)
  0.0 0.0 0.4 0.0 0.0 0.4 1.0 0.5 0.3 0.9 0.5 0.4         !
ASSIGN (resid 3 and name hn)(resid 2 and name hg1#)
  1.2 0.5 0.3 2.7 0.8 0.3 3.6 0.8 0.3 3.6 0.3 0.3         !sh Me
ASSIGN (resid 3 and name hn)(resid 2 and name hg2#)
  4.5 0.3 0.3 8.7 0.3 0.3 13.6 0.3 0.3 17.4 0.3 0.3       ! Me
!3
ASSIGN (resid 3 and name hn)(resid 3 and name hb1)
  4.3 0.3 0.3 8.0 0.3 0.3 9.0 0.3 2.3 10.0 0.3 3.3        !i
ASSIGN (resid 3 and name hn)(resid 3 and name hb2)
  7.0 0.3 0.3 10.3 0.3 0.3 11.5 0.3 0.3 13.2 0.3 0.3      !i
ASSIGN (resid 3 and name ha)(resid 3 and name hb1)
  8.0 0.3 0.3 12.0 0.3 0.3 14.0 0.3 0.3 16.0 0.3 0.3      !i2
ASSIGN (resid 3 and name ha)(resid 3 and name hb2)
  5.2 0.3 0.3 9.0 0.3 0.3 11.5 0.3 0.3 13.0 0.3 0.3       !i 2
ASSIGN (resid 19 and name hn)(resid 3 and name hb1)
  3.0 3.0 0.6 4.0 0.4 0.4 4.2 0.5 0.8 4.0 0.4 0.4         !i
ASSIGN (resid 19 and name hn)(resid 3 and name hb2)
  0.5 0.5 0.6 0.5 0.5 0.5 1.0 0.5 0.5 1.5 0.6 0.6         !i
!
ASSIGN (resid 3 and name ha)(resid 18 and name hb#)
  13.8 13.0 0.3 21.0 20.0 0.4 20.0 0.5 5.0 23.8 2.0 2.0   ! sd?
!4
ASSIGN (resid 4 and name ha)(resid 4 and name hb1)
  16.7 0.3 0.3 25.2 0.3 0.3 33.5 0.3 0.3 33.5 0.3 0.3     !
ASSIGN (resid 4 and name ha)(resid 4 and name hb2)
  10.2 2.0 0.3 13.0 1.0 0.3 23.4 2.0 0.3 23.6 2.0 0.3     !
ASSIGN (resid 5 and name hn)(resid 4 and name hb1)
  2.0 1.8 0.3 3.0 3.0 0.3 7.0 2.0 0.3 11.0 3.0 0.3        !
ASSIGN (resid 5 and name hn)(resid 4 and name hb2)
  1.8 1.8 0.3 3.0 2.0 0.3 4.0 2.0 0.4 5.0 3.0 0.3         !
ASSIGN (resid 4 and name hd1) (resid 3 and name ha)
  10.8 0.3 0.3 18.0 0.3 0.3 21.0 0.3 0.3 24.0 0.3 0.3     !
ASSIGN (resid 4 and name hd2) (resid 3 and name ha)
  19.8 0.3 0.3 28.0 0.3 0.3 29.0 0.3 0.3 28.0 0.3 0.3     !
ASSIGN (resid 4 and name hg#) (resid 3 and name ha)
  0.0 0.0 0.8 1.0 1.0 0.3 2.0 1.5 0.3 4.0 0.4 0.4         !
ASSIGN (resid 4 and name hd1) (resid 3 and name hn)
  4.2 0.5 0.8 6.0 2.0 0.3 4.8 1.0 0.4 5.0 1.0 0.4         !
ASSIGN (resid 4 and name hd2) (resid 3 and name hn)
  2.0 2.0 0.5 0.8 0.5 1.0 1.7 1.0 1.0 1.8 1.0 0.8         !
!6
ASSIGN (resid 6 and name hn)(resid 6 and name hg11)
  3.5 0.3 1.0 6.0 0.3 0.3 7.5 0.4 0.3 8.0 0.4 0.4         !i
ASSIGN (resid 6 and name hn)(resid 6 and name hg12)
  1.0 0.3 2.0 3.5 0.5 1.0 6.0 0.3 0.3 6.8 0.3 0.3         !i
ASSIGN (resid 7 and name hn)(resid 6 and name hg11)
  1.5 1.0 0.3 0.9 0.5 0.3 0.9 0.8 0.3 0.6 0.6 0.3         !i
ASSIGN (resid 7 and name hn)(resid 6 and name hg12)
  1.5 0.3 0.3 2.3 0.4 0.4 3.3 0.5 0.5 4.0 0.3 0.3         !
ASSIGN (resid 6 and name ha)(resid 6 and name hg11)
  2.0 1.0 1.0 3.0 0.3 1.0 5.0 0.4 0.4 6.8 0.4 0.4         !i2
ASSIGN (resid 6 and name ha)(resid 6 and name hg12)
  6.0 1.0 2.0 9.0 1.0 1.0 10.0 1.0 2.0 12.0 0.3 0.3       !i2
ASSIGN (resid 6 and name hn)(resid 6 and name hb)
  8.0 0.3 0.3 11.0 0.3 0.3 13.5 0.5 0.5 15.0 0.4 0.4      !!
ASSIGN (resid 6 and name ha)(resid 6 and name hb)
  3.5 0.3 2.0 7.0 3.0 3.0 11.0 0.4 0.4 15.0 0.4 0.4       !
ASSIGN (resid 7 and name hn)(resid 6 and name hb)
  3.6 0.3 0.3 5.0 0.3 0.3 5.0 0.4 0.4 5.0 0.3 0.3         !!
ASSIGN (resid 6 and name hn)(resid 6 and name hg2#)
  3.4 0.3 0.3 7.3 0.3 0.3 9.9 0.3 0.3 11.4 0.3 0.3        ! Me
!7
ASSIGN (resid 9 and name hn)(resid 9 and name hb2)
  7.8 0.3 0.3 13.2 0.3 0.3 14.8 0.3 0.3 15.6 0.3 0.3      !
ASSIGN (resid 10 and name hn)(resid 9 and name hb1)
  6.6 0.3 0.3 9.7 0.3 0.3 11.3 0.3 0.3 12.4 0.3 0.3       !
ASSIGN (resid 10 and name hn)(resid 9 and name hb2)
  1.8 0.4 0.4 3.5 0.4 0.4 5.6 0.3 0.3 6.1 0.3 0.3         !
ASSIGN (resid 27 and name hd#)(resid 9 and name hb2)
  5.0 5.0 0.3 5.0 4.0 0.3 6.1 1.0 0.3 10.7 2.0 0.3        !
ASSIGN (resid 9 and name hn)(resid 9 and name hg1)
  7.0 0.3 0.3 9.4 0.3 0.3 10.5 0.3 0.3 10.0 0.3 0.3       !
ASSIGN (resid 9 and name hn)(resid 9 and name hg2)
  1.0 1.0 0.3 2.6 0.4 0.3 3.8 0.3 0.3 5.2 0.3 0.3         !
ASSIGN (resid 10 and name hn)(resid 9 and name hg1)
  0.0 0.0 0.7 0.3 0.3 0.7 0.3 1.0 1.0 0.8 0.3 0.3         !
ASSIGN (resid 10 and name hn)(resid 9 and name hg2)
  0.0 0.0 0.5 0.3 0.3 0.5 0.3 0.2 0.5 0.5 0.2 0.5         !
!10
ASSIGN (resid 10 and name hn)(resid 10 and name hb1)
  2.0 0.3 0.3 3.0 0.3 0.3 3.5 0.3 0.3 3.2 0.3 0.3         !
ASSIGN (resid 10 and name hn)(resid 10 and name hb2)
  4.0 0.4 0.4 5.5 0.3 0.3 6.3 0.3 0.3 6.8 0.3 0.3         !
ASSIGN (resid 11 and name hn)(resid 10 and name hb1)
  7.0 0.3 0.3 8.5 0.3 0.3 9.3 0.3 0.3 10.0 0.3 0.3        ! so21-20b2
ASSIGN (resid 11 and name hn)(resid 10 and name hb2)
  0.0 0.0 0.3 0.0 0.0 0.5 1.5 0.3 0.3 3.0 0.3 0.3         !
ASSIGN (resid 12 and name hn)(resid 10 and name hb1)
  4.0 0.3 0.3 5.8 0.3 0.3 7.4 0.3 0.3 8.3 0.3 0.3         !
ASSIGN (resid 12 and name hn)(resid 10 and name hb2)
  0.5 0.2 0.3 0.5 0.3 0.3 1.6 0.3 0.3 2.3 0.3 0.3         !
!11
ASSIGN (resid 11 and name hn)(resid 11 and name he#)
   7.2 0.3 0.3 9.0 0.3 0.3 11.0 0.3 0.3 11.4 0.3 0.3      ! one
!12
ASSIGN (resid 12 and name hn)(resid 12 and name hg1)
  5.4 0.3 0.3 8.6 0.3 0.3 11.4 0.3 0.3 12.2 0.3 0.3       !
ASSIGN (resid 12 and name hn)(resid 12 and name hg2)
  3.4 0.3 0.3 4.9 0.3 0.3 5.8 0.3 0.3 6.5 0.3 0.3         !
ASSIGN (resid 14 and name hn)(resid 12 and name hg1)
  0.0 0.0 0.3 0.7 0.6 0.3 1.4 0.4 0.4 2.0 0.3 0.3         !
ASSIGN (resid 14 and name hn)(resid 12 and name hg2)
  3.9 0.3 0.3 6.3 0.3 0.3 7.5 0.3 0.3 8.0 0.3 0.3         !
ASSIGN (resid 12 and name hn)(resid 12 and name hd#)
  1.4 0.4 0.4 1.5 0.4 0.4 1.7 0.4 0.4 2.1 0.4 0.4         !
ASSIGN (resid 12 and name hn)(resid 12 and name he#) 
  2.0 0.5 0.5 6.5 0.3 0.3 9.5 0.3 0.3 12.5 0.3 0.3        !
ASSIGN (resid 14 and name hn)(resid 12 and name hd#)
  0.5 0.5 0.3 1.0 0.5 0.3 1.6 0.4 0.4 1.9 0.3 0.3         !
!13
ASSIGN (resid 13 and name hn)
          ((resid 13 and name hb1) or (resid 22 and name hb1))
  2.3 0.3 0.3 8.0 0.3 0.3 12.5 0.3 0.3 15.1 0.3 0.3       ! +22hb1
ASSIGN (resid 13 and name hn)(resid 13 and name hb2)
  11.6 0.3 0.3 16.8 0.3 0.3 19.1 0.3 0.3 19.5 0.3 0.3     !
ASSIGN (resid 14 and name hn)
          ((resid 13 and name hb1) or (resid 22 and name hb1))
  2.5 0.3 0.3 4.0 0.3 0.3 4.8 0.3 0.3 6.2 0.3 0.3         ! +22b1?
ASSIGN (resid 14 and name hn)(resid 13 and name hb2)
  2.0 1.0 0.5 4.4 0.3 0.3 6.2 0.3 0.3 7.2 0.3 0.3         ! max
ASSIGN (resid 13 and name ha)(resid 13 and name hb1)
  14.0 0.3 0.3 24.0 0.3 0.3 28.1 0.3 0.3 33.0 0.3 0.3     !
ASSIGN (resid 13 and name ha)(resid 13 and name hb2)
  7.0 0.3 0.3 12.0 0.3 0.3 14.0 0.3 0.3 16.0 0.3 0.3      !
!14
ASSIGN (resid 14 and name hn)(resid 14 and name hb1)
  0.0 0.0 1.0 3.2 0.3 0.3 3.5 0.5 0.5 4.0 0.3 0.3         ! max
ASSIGN (resid 14 and name hn)(resid 14 and name hb2)
  7.7 0.3 0.3 11.6 0.3 0.3 13.2 0.3 0.3 14.8 0.3 0.3      !
ASSIGN (resid 15 and name hn)(resid 14 and name hb1)
  2.2 0.3 0.3 3.5 0.3 0.3 2.8 0.5 1.0 4.0 0.5 0.5         ! max 16
ASSIGN (resid 15 and name hn)(resid 14 and name hb2)
  4.4 0.3 0.3 5.1 0.3 0.3 5.1 0.3 0.3 5.6 0.3 0.3         ! max 16
!16
ASSIGN (resid 16 and name hn)(resid 16 and name hb1)
  0.0 0.0 2.0 2.0 0.3 1.0 5.0 0.3 0.3 7.0 0.3 0.3         ! max
ASSIGN (resid 16 and name hn)(resid 16 and name hb2)
  11.3 0.3 0.3 17.1 0.3 0.3 20.5 0.3 0.3 22.2 0.3 0.3     !
ASSIGN (resid 17 and name hn)(resid 16 and name hb1)
  12.6 0.3 0.3 15.4 0.3 0.3 14.5 0.3 0.3 14.0 0.3 0.3     !
ASSIGN (resid 17 and name hn)(resid 16 and name hb2)
  0.0 0.0 2.0 3.0 0.3 1.0 9.3 0.3 0.3 11.8 0.3 0.3        !
ASSIGN (resid 16 and name hb1)(resid 20 and name hb1)
  20.0 0.3 0.3 21.0 0.3 0.3 19.0 0.3 0.3 19.0 0.3 0.3     !
ASSIGN (resid 16 and name hb2)(resid 20 and name hb1)
  12.0 0.3 0.3 14.0 0.3 0.3 15.0 0.3 0.3 15.0 0.3 0.3     !
ASSIGN (resid 16 and name hb2)(resid 20 and name hb2)
  5.0 0.5 0.3 7.8 3.0 1.0 10.0 0.3 0.3 10.0 0.3 0.3       !
!20
ASSIGN (resid 20 and name hn)(resid 20 and name hb1)
  8.0 0.3 0.3 15.0 0.3 0.3 18.1 0.3 0.3 16.5 0.3 0.3      !
ASSIGN (resid 20 and name hn)(resid 20 and name hb2)
  2.0 0.3 3.0 9.0 0.3 0.3 11.1 0.3 0.3 12.8 0.3 0.3       !
ASSIGN (resid 21 and name hn)(resid 20 and name hb1)
  1.0 0.6 0.8 2.5 1.0 0.3 4.6 0.3 0.3 5.6 0.3 0.3         !
ASSIGN (resid 21 and name hn)(resid 20 and name hb2)
  8.5 0.3 0.3 11.4 0.3 0.3 13.7 0.3 0.3 13.7 0.3 0.3      !
ASSIGN (resid 29 and name hn)(resid 20 and name hb2)
  4.2 0.3 0.3 4.8 0.3 0.3 5.0 0.3 0.3 5.8 0.3 0.3         !
!21
ASSIGN (resid 21 and name hn)(resid 21 and name hg1#)
  5.1 0.3 0.3 8.0 0.3 0.3 8.5 0.3 0.3 8.5 0.3 0.3         !
ASSIGN (resid 21 and name hn)(resid 21 and name hg2#)
  12.0 0.3 0.3 18.6 0.3 0.3 23.1 0.3 0.3 25.8 0.3 0.3     !
ASSIGN (resid 21 and name hn)(resid 21 and name hb)
  0.0 0.0 1.0 3.0 0.3 0.3 4.5 0.3 0.3 6.2 0.3 0.3         !
ASSIGN (resid 22 and name hn)(resid 21 and name hg1#)
  0.8 0.5 0.5 4.8 0.3 0.3 7.5 0.3 0.3 9.0 0.3 0.3         !
ASSIGN (resid 22 and name hn)(resid 21 and name hg2#)
  4.0 0.3 0.3 6.2 0.3 0.3 8.2 0.3 0.3 10.0 0.3 0.3        !
ASSIGN (resid 22 and name hn)(resid 21 and name hb)
  17.4 0.3 0.3 26.3 0.3 0.3 30.5 0.3 0.3 32.1 0.3 0.3     !
ASSIGN (resid 29 and name hn)(resid 21 and name hg2#)
  2.5 0.3 0.3 3.0 0.3 0.3 4.0 0.3 0.3 5.0 0.3 0.3         !
ASSIGN (resid 21 and name ha)(resid 21 and name hg1#)
  22.0 0.3 0.3 40.0 0.3 0.3 60.0 0.3 0.3 68.0 0.3 0.3     !
ASSIGN (resid 21 and name ha)(resid 21 and name hg2#)
  0.0 0.0 1.0 2.0 1.0 2.0 12.0 1.0 1.0 14.0 2.0 2.0       !
ASSIGN (resid 21 and name ha)(resid 21 and name hb)
  8.0 1.0 1.0 22.0 2.0 0.3 30.0 0.3 0.3 28.0 0.3 0.3      !
!22
ASSIGN (resid 22 and name hn)(resid 22 and name hb1)
  10.5 0.3 0.3 15.7 0.3 0.3 18.8 0.3 0.3 20.4 0.3 0.3     !
ASSIGN (resid 22 and name hn)(resid 22 and name hb2)
  5.9 0.3 0.3 9.6 0.3 0.3 12.2 0.3 0.3 13.5 0.3 0.3       !
ASSIGN (resid 23 and name hn)(resid 22 and name hb1)
  1.5 1.5 0.3 1.5 1.5 0.3 1.5 1.5 0.3 1.5 1.5 0.3         ! 0.
ASSIGN (resid 23 and name hn)(resid 22 and name hb2)
  1.5 1.5 0.3 1.5 1.5 0.3 1.5 1.5 0.3 1.5 1.5 0.3         ! 0.
ASSIGN (resid 22 and name hb2)(resid 13 and name hn)
  0.2 0.2 0.3 1.1 0.9 0.3 2.0 0.5 0.5 2.7 0.5 0.5         !
ASSIGN (resid 22 and name hb2)(resid 13 and name ha)
  10.2 0.3 0.3 10.2 0.3 0.3 12.0 0.3 0.3 11.8 0.3 0.3     !
!23
ASSIGN (resid 23 and name hn)(resid 23 and name hb1)
  11.6 0.3 0.3  14.5 0.3 0.3 25.6 0.3 0.3 14.5 0.3 0.3    !
ASSIGN (resid 23 and name hn)(resid 23 and name hb2)
  1.5 0.3 0.9 4.0 0.3 0.3 7.3 0.3 0.3 8.7 0.3 0.3         !
ASSIGN (resid 24 and name hn)
          ((resid 23 and name hb1) or (resid 24 and name hb2))
  10.1 0.3 0.3 22.2 0.3 0.3 30.6 0.3 0.3 33.0 0.3 0.3     !+24b2{+5b}
ASSIGN (resid 24 and name hn)(resid 23 and name hb2)
  25.0 5.3 0.3 38.0 5.3 0.3 42.0 5.3 0.3 41.0 5.3 0.3     ! strong
ASSIGN (resid 25 and name hn)
          ((resid 23 and name hb1) or (resid 24 and name hb2))
  0.2 0.2 1.0 3.2 0.3 0.3 5.2 0.3 0.3 6.2 0.3 0.3         !+24b2 max
ASSIGN (resid 25 and name hn)(resid 23 and name hb2)
  0.7 0.3 0.4 1.8 0.3 0.3 2.7 0.3 0.3 3.3 0.3 0.3         !
ASSIGN (resid 29 and name hn)(resid 23 and name hb1)
  0.3 0.3 0.5 0.7 0.7 0.7 1.2 0.7 0.7 1.4 0.5 0.5         ! somth.
ASSIGN (resid 29 and name hn)(resid 23 and name hb2)
  0.0 0.0 0.4 0.0 0.0 0.4 0.0 0.0 0.4 0.3 0.3 0.4         ! 0.0
ASSIGN (resid 23 and name hn)(resid 23 and name hg)
  10.0 0.3 0.3 15.1 0.3 0.3 17.7 0.3 0.3 17.6 0.3 0.3     !
ASSIGN (resid 29 and name hn)(resid 23 and name hg)
  3.0 0.3 0.3 5.5 0.3 0.3 6.0 0.3 0.3 6.5 0.3 0.3         !
ASSIGN (resid 23 and name hn)(resid 23 and name hd1#)
  2.2 0.5 0.5 3.3 0.5 0.5 5.0 0.5 0.5 5.8 0.5 0.5         !
ASSIGN (resid 23 and name hn)(resid 23 and name hd2#)
  1.0 0.3 1.0 2.6 0.5 0.5 4.8 0.5 0.5 7.0 0.4 0.4         ! + diff.6
ASSIGN (resid 24 and name hn)
          ((resid 17 and name hd1#) or (resid 23 and name hd1#))
  0.0 0.0 1.2 5.9 0.4 0.4 9.1 0.3 0.3 14.3 0.3 0.3        !+ 17d1
ASSIGN (resid 24 and name hn)(resid 23 and name hd2#)
  1.5 1.3 0.3 5.0 0.3 0.3 9.6 0.3 0.3 13.7 0.3 0.3        !
ASSIGN (resid 29 and name hn)(resid 23 and name hd1#)
  3.0 0.3 0.3 3.3 0.3 0.3 4.1 0.3 0.3 5.0 0.3 0.3         !
ASSIGN (resid 29 and name hn)(resid 23 and name hd2#)
  0.0 0.0 1.5 1.5 0.5 0.5 2.5 0.5 0.5 3.3 0.5 0.5         !
ASSIGN (resid 27 and name hd#)(resid 23 and name hd1#)
  0.3 0.3 1.3 1.0 1.0 0.3 4.5 2.0 0.3 5.5 0.5 0.5         !
ASSIGN (resid 27 and name hd#) (resid 23 and name hd2#)
  9.7 0.3 0.3 11.3 0.3 0.3 11.8 0.3 0.3 11.0 0.3 0.3      !--->? +7hd1#x
!24
ASSIGN (resid 24 and name hn)(resid 24 and name hb1)
  2.0 0.3 0.3 6.4 0.3 0.3 9.7 0.3 0.3 13.0 0.3 0.3        !
ASSIGN (resid 24 and name hn)
          ((resid 23 and name hb1) or (resid 24 and name hb2))
  10.1 0.3 0.3 22.2 0.3 0.3 30.6 0.3 0.3 33.0 0.3 0.3     !+23b1{+5b}
ASSIGN (resid 25 and name hn)(resid 24 and name hb1)
  3.0 1.0 1.3 4.6 0.5 0.5 4.2 0.5 0.5 4.0 0.5 0.5         ! +? max
ASSIGN (resid 25 and name hn)
          ((resid 23 and name hb1) or (resid 24 and name hb2))
  0.2 0.2 1.0 3.2 0.3 0.3 5.2 0.3 0.3 6.2 0.3 0.3         !+23b1 max
ASSIGN (resid 24 and name ha)(resid 24 and name hb1)
  1.0 1.0 1.0 1.0 1.0 1.0 8.0 0.3 0.3 12.0 0.3 0.3        !
ASSIGN (resid 24 and name ha)(resid 24 and name hb2)
  16.0 0.3 0.3 18.0 0.3 0.3 21.6 0.3 0.3 23.6 0.3 0.3     !
!25
ASSIGN (resid 25 and name hn)(resid 25 and name hb1)
  0.3 0.3 1.0 3.2 0.3 0.3 5.0 0.3 0.3 6.5 0.3 0.3         !
ASSIGN (resid 25 and name hn)(resid 25 and name hb2)
  5.6 0.3 0.3 8.4 0.3 0.3 9.8 0.3 0.3 10.0 0.3 0.3        !
ASSIGN (resid 26 and name hn)(resid 25 and name hb1)
  0.0 0.0 0.3 0.0 0.0 0.3 1.0 0.3 0.3 1.9 0.3 0.3         ! 0.
ASSIGN (resid 26 and name hn)(resid 25 and name hb2)
  2.2 0.3 0.3 3.7 0.3 0.3 3.5 0.3 0.3 3.5 0.3 0.3         !
ASSIGN (resid 27 and name hd#)(resid 25 and name hb1)
  3.0 1.0 2.0 6.2 0.8 0.8 7.7 0.5 0.5 9.7 0.5 0.5         !
ASSIGN (resid 27 and name hd#)(resid 25 and name hb2)
  4.5 0.5 0.6 9.2 1.5 0.5 8.2 0.5 1.0 9.1 0.5 0.5         !
!26
!27
ASSIGN ((resid 27 and name hn) or (resid 27 and name hd#))
          ((resid 27 and name hb1))
  0.0 0.0 1.0 19.8 0.3 0.3 25.7 0.3 0.3 43.4 0.3 0.3      ! +27d#
ASSIGN (resid 27 and name hn)
          ((resid 27 and name hb2) or (resid 27 and name hd#))
  22.0 0.3 0.3 27.0 0.3 0.3 31.8 0.3 0.3 43.5 0.3 0.3     ! +27d#
ASSIGN (resid 27 and name ha)(resid 27 and name hb1)
  9.5 0.3 0.3 15.1 0.3 0.3 19.5 0.3 0.3 20.2 0.3 0.3      ! add
ASSIGN (resid 27 and name ha)(resid 27 and name hb2)
  8.5 0.3 0.3 11.2 0.3 0.3 13.8 0.3 0.3 16.0 0.3 0.3      ! add
ASSIGN (resid 28 and name hn)(resid 27 and name hb1)
  6.0 0.3 0.3 8.7 0.3 0.3 10.6 0.3 0.3 11.0 0.3 0.3       !
ASSIGN (resid 28 and name hn)(resid 27 and name hb2)
  3.0 0.3 0.3 5.7 0.3 0.3 8.0 0.3 0.3 9.4 0.3 0.3         !
!28
ASSIGN (resid 28 and name hn)(resid 28 and name hb1)
  8.0 0.3 0.3 11.0 0.3 0.3 11.7 0.3 0.3 11.5 0.3 0.3      !
ASSIGN (resid 28 and name hn)(resid 28 and name hb2)
  3.5 0.3 0.3 5.6 0.3 0.3 7.1 0.3 0.3 7.9 0.3 0.3         !
ASSIGN (resid 28 and name ha)(resid 28 and name hb1)
  4.5 0.3 0.3 7.4 0.3 0.3 8.0 0.3 0.3 8.2 0.3 0.3         !
ASSIGN (resid 28 and name ha)(resid 28 and name hb2)
  14.5 0.5 0.5 16.0 0.5 0.5 16.0 0.5 0.5 12.0 0.8 0.8     !
ASSIGN (resid 29 and name hn)(resid 28 and name hb1)
  0.0 0.0 0.4 0.9 0.3 0.3 1.9 0.3 0.3 3.2 0.3 0.3         !
ASSIGN (resid 29 and name hn)(resid 28 and name hb2)
  3.4 0.3 0.3 4.1 0.3 0.3 4.5 0.3 0.3 5.4 0.3 0.3         !
!29

! LONG RANGE CONSTRAINTS
ASSIGN (resid 19 and name hn)(resid 3 and name ha)
  0.4 0.4 0.4 0.4 0.3 0.5 1.8 0.3 0.3 2.6 0.3 0.3         !
!long
ASSIGN (resid 9 and name ha)(resid 27 and name ha)
  16.0 0.3 0.3 22.6 0.3 0.3 30.8 0.3 0.3 30.4 0.3 0.3     !
ASSIGN (resid 10 and name hn)(resid 27 and name ha)
  6.9 0.3 0.3 10.0 0.3 0.3 11.0 0.3 0.3 12.7 0.3 0.3      !
!
ASSIGN (resid 21 and name hn)(resid 28 and name ha)
  0.4 0.4 0.4 0.9 0.3 0.3 1.5 0.3 0.3 2.0 0.3 0.3         !
ASSIGN (resid 21 and name hn)(resid 29 and name hn)
  8.7 0.3 0.3 13.7 0.3 0.3 15.5 0.3 0.3 15.1 0.3 0.3      !
ASSIGN (resid 23 and name hn)(resid 28 and name ha)
  1.8 0.3 0.3 3.2 0.3 0.3 4.2 0.3 0.3 4.5 0.3 0.3         !
ASSIGN (resid 23 and name hn)(resid 29 and name hn)
  0.0 0.0 0.3 0.0 0.0 0.3 0.0 0.0 0.3 0.5 0.3 0.3         !
ASSIGN (resid 23 and name hn)(resid 27 and name hn)
  1.8 0.4 0.4 1.8 0.4 0.4 2.8 0.4 0.4 3.0 0.4 0.4         !
!
ASSIGN (resid 22 and name hn)(resid 13 and name ha)
  4.9 0.3 0.3 11.0 0.3 0.3 14.6 0.3 0.3 16.4 0.3 0.3      !
!
!
ASSIGN (resid 2 and name hn)(resid 19 and name hg#) 
  0.8 0.5 0.5 2.8 0.4 0.4 4.2 0.4 0.4 5.1 0.4 0.4         ! one
!
ASSIGN (resid 21 and name hn)(resid 29 and name ha2)
  0.7 0.6 0.5 1.5 0.4 0.4 1.9 0.4 0.4 2.3 0.3 0.3         !
ASSIGN (resid 29 and name hn)(resid 21 and name ha)
  1.8 0.3 0.3 2.6 0.3 0.3 2.1 0.3 0.3 2.8 0.3 0.3         !

ASSIGN (resid 7 and name hn)
         ((resid 6 and name hg2#) or (resid 7 and name hd*))
  2.7 0.3 0.3 8.5 0.5 0.5 12.6 0.3 0.3 14.5 0.3 0.3       ! +7hd1#
ASSIGN (resid 7 and name hn)
          (resid 7 and (name hb# or name hg))
  26.7 0.6 0.6 41.4 0.6 0.6 47.5 0.6 0.6 51.2 0.6 0.6
ASSIGN (resid 8 and name hn)
          (resid 7 and (name hb# or name hg))
  1.5 0.9 0.8 4.4 0.8 0.8 6.5 0.6 0.6 8.5 0.6 0.6
ASSIGN (resid 6 and name ha)
          (resid 7 and (name hb# or name hg))
  6.0 2.0 2.4 6.0 2.0 2.4 8.0 3.0 2.3 11.0 1.0 1.0
ASSIGN (resid 7 and name hn)
          ((resid 6 and name hg2#) or (resid 7 and name hd*))
  2.7 0.3 1.2 9.0 1.0 1.5 14.9 0.8 0.8 17.5 0.8 0.8
ASSIGN (resid 8 and name hn)
          ((resid 6 and name hg2#) or (resid 7 and name hd*))
  2.0 1.0 0.8 4.7 0.6 0.6 8.5 0.6 0.6 10.0 0.6 0.6
ASSIGN (resid 27 and name hd#)
          ((resid 7 and name hd*) or (resid 23 and name hd2))
  24.7 0.6 0.6 28.6 0.6 0.6 30.6 0.6 0.6 30.0 0.6 0.6
ASSIGN (resid 27 and name he#)(resid  7 and name hd*)
 11.3 2.3 3.6 13.0 0.6 0.6 21.6 0.6 0.6 21.0 0.6 0.6
ASSIGN (resid 8 and name hn)(resid 8 and name hb#)
  5.1 0.6 0.6 6.5 0.6 0.6 7.0 0.6 0.6 7.4 0.6 0.6

ASSIGN (resid 9 and name hn)
          ((resid 8 and name hb#) or (resid 9 and name hb1))
  2.6 0.3 0.8 7.1 0.6 0.6 11.7 0.7 0.6 13.5 0.6 0.6

ASSIGN (resid 8 and name hn)(resid 8 and name hg#)
  1.6 0.4 0.9 3.7 0.8 0.6 3.3 0.8 0.6 5.3 0.8 0.8
ASSIGN (resid 9 and name hn)(resid 8 and name hg#)
  2.4 0.4 0.9 3.0 0.3 0.8 4.6 0.8 0.8 5.3 0.6 0.6

ASSIGN (resid 9 and name hn)
          ((resid 8 and name hb#) or (resid 9 and name hb1))
  2.6 0.3 0.3 6.7 0.3 0.3 10.0 0.3 0.3 11.6 0.3 0.3       ! +8b1

ASSIGN (resid 11 and name hn)
          (resid 11 and (name hb# or name hd#))
 13.2 0.6 0.7 18.8 0.8 0.8 22.1 0.7 0.7 23.2 0.6 0.6

ASSIGN (resid 12 and name hn)
          (resid 11 and (name hb# or name hd#))
  7.1 0.6 0.6 10.3 0.6 0.6 14.0 0.6 0.6 16.0 0.6 0.6

ASSIGN (resid 11 and name hn)(resid 11 and name hg#)
  5.1 1.2 1.4 7.5 0.8 0.8 9.3 0.9 0.9 11.5 0.9 0.9

ASSIGN (resid 12 and name hn)(resid 12 and name hb#)
  3.5 0.6 0.6 5.9 0.6 0.6 7.5 0.6 0.6 8.7 0.6 0.6
ASSIGN (resid 13 and name hn)(resid 12 and name hb#)
 13.0 0.6 0.6 20.0 0.6 0.6 23.9 0.6 0.6 25.0 0.6 0.6

ASSIGN (resid 14 and name hn)(resid 12 and name hb*)
  5.8 0.7 0.7 7.5 0.7 0.7 10.0 0.6 0.6 10.2 0.6 0.6

ASSIGN (resid 18 and name hn)
         ((resid 17 and name hb#) or (resid 18 and name hb#))
  17.6 2.3 1.3 29.8 2.3 1.3 35.1 1.3 1.3 39.6 1.3 1.3

ASSIGN (resid 2 and name hn)(resid 19 and name hb#)
  3.6 0.3 0.3 6.6 0.3 0.3 7.2 0.3 0.3 7.7 0.3 0.3         ! one

ASSIGN (resid 27 and name hn)(resid 26 and name ha#)
  8.7 2.3 1.3 10.9 2.3 2.3 12.3 2.4 0.7 15.2 2.4 1.4

ASSIGN (resid 25 and name hn)(resid 26 and name ha#)
  0.0 0.0 0.5 0.6 0.3 0.3 1.6 0.3 0.3 2.4 0.3 0.3         !

ASSIGN (resid 26 and name hn)(resid 26 and name ha#)
  29.5 0.6 0.6 37.4 0.6 0.6 59.0 0.6 0.6 65.7 0.6 0.6

ASSIGN (resid 29 and name hn)(resid 29 and name ha#)
  8.3 0.6 0.6 13.4 0.6 0.6 16.6 0.3 0.3 17.4 0.6 0.6
ASSIGN (resid 21 and name hn)(resid 29 and name ha#)
  0.7 0.6 0.5 1.5 0.4 0.4 1.9 0.4 0.4 2.3 0.3 0.3         !



REMARK SOME ADDITIONAL INTENSITIES AT 150 MS FROM H2O AND
REMARK D2O SPECTRA WERE USED.
REMARK AS INDIVIDUAL ERROR ESTIMATES WERE UNAVAILABLE FOR 
REMARK THESE ENTRIES, AND OVERALL ERROR ESTIMATE OF 0.3
REMARK WAS USED.

CLASS 150
ERROR INPUT=RANGE MODE=ABSOLUTE END


ASSIGN ( resid  3     and name  HN   )
        ( resid  2     and name  HN   ) 0.29861D+01 0.30000D+00
ASSIGN ( resid  6     and name  HN   )
        ( resid  5     and name  HN   ) 0.11842D+01 0.30000D+00
ASSIGN ( resid  7     and name  HN   )
        ( resid  6     and name  HN   ) 0.15869D+01 0.30000D+00
ASSIGN ( resid  8     and name  HN   )
        ( resid  7     and name  HN   ) 0.25334D+01 0.30000D+00
ASSIGN ( resid  9     and name  HN   )
        ( resid  8     and name  HN   ) 0.11842D+01 0.30000D+00
ASSIGN ( resid  10    and name  HN   )
        ( resid  9     and name  HN   ) 0.15869D+01 0.30000D+00
ASSIGN ( resid  11    and name  HN   )
        ( resid  10    and name  HN   ) 0.68607D+00 0.30000D+00
ASSIGN ( resid  16    and name  HN   )
        ( resid  15    and name  HN   ) 0.13489D+02 0.30000D+00
ASSIGN ( resid  17    and name  HN   )
        ( resid  16    and name  HN   ) 0.18473D+01 0.30000D+00
ASSIGN ( resid  18    and name  HN   )
        ( resid  17    and name  HN   ) 0.13489D+02 0.30000D+00
ASSIGN ( resid  19    and name  HN   )
        ( resid  18    and name  HN   ) 0.13489D+02 0.30000D+00
ASSIGN ( resid  21    and name  HN   )
        ( resid  20    and name  HN   ) 0.18473D+01 0.30000D+00
ASSIGN ( resid  22    and name  HN   )
        ( resid  21    and name  HN   ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  23    and name  HN   )
        ( resid  22    and name  HN   ) 0.11842D+01 0.30000D+00
ASSIGN ( resid  24    and name  HN   )
        ( resid  23    and name  HN   ) 0.68607D+00 0.30000D+00
ASSIGN ( resid  28    and name  HN   )
        ( resid  27    and name  HN   ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  29    and name  HN   )
        ( resid  28    and name  HN   ) 0.10283D+01 0.30000D+00
ASSIGN ( resid  2     and name  HN   )
        ( resid  1     and name  HA   ) 0.13489D+02 0.30000D+00
ASSIGN ( resid  11    and name  HN   )
        ( resid  10    and name  HA   ) 0.34013D+02 0.30000D+00
ASSIGN ( resid  13    and name  HN   )
        ( resid  12    and name  HA   ) 0.26624D+02 0.30000D+00
ASSIGN ( resid  17    and name  HN   )
        ( resid  16    and name  HA   ) 0.26624D+02 0.30000D+00
ASSIGN ( resid  20    and name  HN   )
        ( resid  19    and name  HA   ) 0.25334D+01 0.30000D+00
ASSIGN ( resid  23    and name  HN   )
        ( resid  22    and name  HA   ) 0.26624D+02 0.30000D+00
ASSIGN ( resid  26    and name  HN   )
        ( resid  25    and name  HA   ) 0.73239D+01 0.30000D+00
ASSIGN ( resid  16    and name  HN   )
        ( resid  14    and name  HA   ) 0.35359D+01 0.30000D+00
ASSIGN ( resid  6     and name  HN   )
        ( resid  5     and name  HG#  ) 0.42077D+01 0.30000D+00  !!! #
ASSIGN ( resid  28    and name  HN   )
        ( resid  27    and name  HD#  ) 0.73239D+01 0.30000D+00  !!! #
ASSIGN ( resid  25    and name  HN   )
        ( resid  27    and name  HN   ) 0.15869D+01 0.30000D+00
ASSIGN ( resid  12    and name  HN   )
        ( resid  15    and name  HN   ) 0.29861D+01 0.30000D+00
ASSIGN ( resid  13    and name  HN   )
        ( resid  15    and name  HN   ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  19    and name  HN   )
        ( resid  19    and name  HG#  ) 0.21041D+02 0.30000D+00  !!! #, b->g
ASSIGN ( resid  5     and name  HN   )
        ( resid  5     and name  HG#  ) 0.16778D+02 0.30000D+00  !!! #
ASSIGN ( resid  5     and name  HN   )
        ( resid  5     and name  HD#  ) 0.68607D+00 0.30000D+00  !!! #
ASSIGN ( resid  19    and name  HN   )
        ( resid  19    and name  HG#  ) 0.13489D+02 0.30000D+00  !!! #
ASSIGN ( resid  20    and name  HA   )
        ( resid  3     and name  HB1  ) 0.31949D+01 0.30000D+00
ASSIGN ( resid  20    and name  HA   )
        ( resid  3     and name  HB2  ) 0.29861D+01 0.30000D+00
ASSIGN ( resid  7     and name  HN   )
        ( resid  7     and name  HG   ) 0.16778D+02 0.30000D+00
ASSIGN ( resid  9     and name  HA   )
        ( resid  9     and name  HB1  ) 0.26624D+02 0.30000D+00
ASSIGN ( resid  9     and name  HA   )
        ( resid  9     and name  HB2  ) 0.60536D+01 0.30000D+00
ASSIGN ( resid  10    and name  HA   )
        ( resid  10    and name  HB1  ) 0.34013D+02 0.30000D+00
ASSIGN ( resid  10    and name  HA   )
        ( resid  10    and name  HB2  ) 0.34013D+02 0.30000D+00
ASSIGN ( resid  22    and name  HB2  )
        ( resid  10    and name  HB1  ) 0.60536D+01 0.30000D+00
ASSIGN ( resid  22    and name  HB2  )
        ( resid  10    and name  HB2  ) 0.21588D+01 0.30000D+00
ASSIGN ( resid  15    and name  HB#  )
        ( resid  10    and name  HB1  ) 0.21041D+02 0.30000D+00  !!! #
ASSIGN ( resid  15    and name  HB#  )
        ( resid  10    and name  HB2  ) 0.21041D+02 0.30000D+00  !!! #
ASSIGN ( resid  15    and name  HB#  )
        ( resid  10    and name  HA   ) 0.13489D+02 0.30000D+00  !!! #
ASSIGN ( resid  12    and name  HN   )
        ( resid  11    and name  HE#  ) 0.16778D+02 0.30000D+00  !!! #
ASSIGN ( resid  13    and name  HN   )
        ( resid  12    and name  HG1  ) 0.89577D+00 0.30000D+00
ASSIGN ( resid  13    and name  HN   )
        ( resid  12    and name  HG2  ) 0.89577D+00 0.30000D+00
ASSIGN ( resid  13    and name  HN   )
        ( resid  12    and name  HD#  ) 0.13684D+01 0.30000D+00  !!! #
ASSIGN ( resid  13    and name  HB2  )
        ( resid  21    and name  HA   ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  13    and name  HB2  )
        ( resid  22    and name  HN   ) 0.29861D+01 0.30000D+00
ASSIGN ( resid  13    and name  HB1  )
        ( resid  21    and name  HG11 ) 0.35359D+01 0.30000D+00
ASSIGN ( resid  13    and name  HB2  )
        ( resid  21    and name  HG11 ) 0.21588D+01 0.30000D+00
ASSIGN ( resid  13    and name  HB1  )
        ( resid  21    and name  HG21 ) 0.21588D+01 0.30000D+00
ASSIGN ( resid  13    and name  HB2  )
        ( resid  21    and name  HG21 ) 0.21588D+01 0.30000D+00
ASSIGN ( resid  14    and name  HA   )
        ( resid  14    and name  HB1  ) 0.34013D+02 0.30000D+00
ASSIGN ( resid  14    and name  HA   )
        ( resid  14    and name  HB2  ) 0.34013D+02 0.30000D+00
ASSIGN ( resid  16    and name  HA   )
        ( resid  16    and name  HB1  ) 0.34013D+02 0.30000D+00
ASSIGN ( resid  16    and name  HA   )
        ( resid  16    and name  HB2  ) 0.73239D+01 0.30000D+00
ASSIGN ( resid  20    and name  HA   )
        ( resid  20    and name  HB1  ) 0.60536D+01 0.30000D+00
ASSIGN ( resid  20    and name  HA   )
        ( resid  20    and name  HB2  ) 0.34013D+02 0.30000D+00
ASSIGN ( resid  28    and name  HA   )
        ( resid  20    and name  HB1  ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  28    and name  HA   )
        ( resid  20    and name  HB2  ) 0.18473D+01 0.30000D+00
ASSIGN ( resid  28    and name  HB2  )
        ( resid  20    and name  HB1  ) 0.73239D+01 0.30000D+00
ASSIGN ( resid  28    and name  HB2  )
        ( resid  20    and name  HB2  ) 0.16778D+02 0.30000D+00
ASSIGN ( resid  29    and name  HN   )
        ( resid  20    and name  HB1  ) 0.10283D+01 0.30000D+00
ASSIGN ( resid  21    and name  HA   )
        ( resid  20    and name  HB1  ) 0.78278D+00 0.78278D+00 !!! v=0
ASSIGN ( resid  21    and name  HA   )
        ( resid  20    and name  HB2  ) 0.35359D+01 0.35359D+01 !!! v=0
ASSIGN ( resid  29    and name  HN   )
        ( resid  21    and name  HG11 ) 0.10283D+01 0.30000D+00
ASSIGN ( resid  29    and name  HN   )
        ( resid  21    and name  HB   ) 0.10283D+01 0.30000D+00
ASSIGN ( resid  20    and name  HB1  )
        ( resid  21    and name  HG11 ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  20    and name  HB1  )
        ( resid  21    and name  HG21 ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  20    and name  HB2  )
        ( resid  21    and name  HG11 ) 0.18473D+01 0.30000D+00
ASSIGN ( resid  20    and name  HB2  )
        ( resid  21    and name  HG21 ) 0.18473D+01 0.30000D+00
ASSIGN ( resid  23    and name  HN   )
        ( resid  21    and name  HG21 ) 0.13684D+01 0.30000D+00
ASSIGN ( resid  22    and name  HA   )
        ( resid  22    and name  HB2  ) 0.26624D+02 0.30000D+00
ASSIGN ( resid  22    and name  HA   )
        ( resid  22    and name  HB1  ) 0.60536D+01 0.30000D+00
ASSIGN ( resid  22    and name  HB1  )
        ( resid  13    and name  HA   ) 0.35359D+01 0.30000D+00
ASSIGN ( resid  22    and name  HB2  )
        ( resid  10    and name  HB1  ) 0.60536D+01 0.30000D+00
ASSIGN ( resid  22    and name  HB2  )
        ( resid  10    and name  HB2  ) 0.21588D+01 0.30000D+00
ASSIGN ( resid  12    and name  HN   )
        ( resid  22    and name  HB1  ) 0.78278D+00 0.78278D+00 !!! v=0
ASSIGN ( resid  12    and name  HN   )
        ( resid  22    and name  HB2  ) 0.78278D+00 0.78278D+00 !!! v=0
ASSIGN ( resid  11    and name  HN   )
        ( resid  22    and name  HB1  ) 0.11842D+01 0.30000D+00
ASSIGN ( resid  11    and name  HN   )
        ( resid  22    and name  HB2  ) 0.11842D+01 0.30000D+00
ASSIGN ( resid  23    and name  HA   )
        ( resid  23    and name  HB1  ) 0.73239D+01 0.30000D+00
ASSIGN ( resid  23    and name  HA   )
        ( resid  23    and name  HB2  ) 0.26624D+02 0.30000D+00
ASSIGN ( resid  24    and name  HN   )
        ( resid  23    and name  HG   ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  23    and name  HA   )
        ( resid  23    and name  HG   ) 0.60536D+01 0.30000D+00
ASSIGN ( resid  25    and name  HN   )
        ( resid  23    and name  HG   ) 0.78278D+00 0.78278D+00 !!! v=0
ASSIGN ( resid  23    and name  HA   )
        ( resid  23    and name  HD11 ) 0.13684D+01 0.30000D+00
ASSIGN ( resid  23    and name  HA   )
        ( resid  23    and name  HD21 ) 0.13489D+02 0.30000D+00
ASSIGN ( resid  25    and name  HN   )
        ( resid  23    and name  HD11 ) 0.78278D+00 0.78278D+00 !!! v=0
ASSIGN ( resid  25    and name  HN   )
        ( resid  23    and name  HD21 ) 0.78278D+00 0.78278D+00 !!! v=0
ASSIGN ( resid  25    and name  HD2  )
        ( resid  23    and name  HD11 ) 0.35359D+01 0.30000D+00
ASSIGN ( resid  25    and name  HD2  )
        ( resid  23    and name  HD21 ) 0.78278D+00 0.30000D+00
ASSIGN ( resid  25    and name  HA   )
        ( resid  25    and name  HB1  ) 0.34013D+02 0.30000D+00
ASSIGN ( resid  25    and name  HA   )
        ( resid  25    and name  HB2  ) 0.73239D+01 0.30000D+00
ASSIGN ( resid  25    and name  HD2  )
        ( resid  25    and name  HB1  ) 0.60536D+01 0.30000D+00
ASSIGN ( resid  25    and name  HD2  )
        ( resid  25    and name  HB2  ) 0.60536D+01 0.30000D+00
ASSIGN ( resid  27    and name  HE#  )
        ( resid  25    and name  HB1  ) 0.73239D+01 0.30000D+00  !!! #
ASSIGN ( resid  27    and name  HE#  )
        ( resid  25    and name  HB2  ) 0.42077D+01 0.30000D+00  !!! #
ASSIGN ( resid  27    and name  HD#  )
        ( resid  27    and name  HB1  ) 0.26624D+02 0.30000D+00  !!! #
ASSIGN ( resid  27    and name  HD#  )
        ( resid  27    and name  HB2  ) 0.57329D+02 0.30000D+00  !!! #
ASSIGN ( resid  8     and name  HE1  )
        ( resid  16    and name  HA   ) 0.42077D+01 0.30000D+00
ASSIGN ( resid  8     and name  HE1  )
        ( resid  10    and name  HA   ) 0.50330D+01 0.30000D+00
ASSIGN ( resid  8     and name  HN   )
        ( resid  28    and name  HN   ) 0.18473D+01 0.30000D+00
ASSIGN ( resid  8     and name  HN   )
        ( resid  27    and name  HD#  ) 0.42077D+01 0.30000D+00  !!! #
ASSIGN ( resid  22    and name  HA   )
        ( resid  28    and name  HA   ) 0.26624D+02 0.30000D+00
ASSIGN ( resid  13    and name  HA   )
        ( resid  21    and name  HA   ) 0.10928D+02 0.30000D+00
ASSIGN ( resid  10    and name  HN   )
        ( resid  28    and name  HN   ) 0.15869D+01 0.30000D+00
ASSIGN ( resid  27    and name  HD#  )
        ( resid  9     and name  HA   ) 0.42077D+01 0.30000D+00  !!! #
ASSIGN ( resid  9     and name  HN   )
        ( resid  27    and name  HD#  ) 0.78278D+00 0.30000D+00  !!! #
ASSIGN ( resid  10    and name  HN   )
        ( resid  27    and name  HN   ) 0.13684D+01 0.30000D+00
ASSIGN ( resid  10    and name  HN   )
        ( resid  28    and name  HA   ) 0.11842D+01 0.11842D+01 !!! v=0
ASSIGN ( resid  29    and name  HN   )
        ( resid  20    and name  HA   ) 0.29861D+01 0.30000D+00

ASSIGN ( resid  3     and name  HA   )
        ( resid  2     and name  HG# )   5.0 1.1 
ASSIGN ( resid  4     and name  HD#  )
        ( resid  2     and name  HG# )  16.6 2.2
ASSIGN ( resid  4     and name  HD#  )
        ( resid  3     and name  HB1  )  3.1 0.6
ASSIGN ( resid  4     and name  HD#  )
        ( resid  3     and name  HB2  )  2.2 0.6
ASSIGN ( resid  4     and name  HD#  )
        ( resid  18    and name  HB1  ) 22.0 0.6
ASSIGN ( resid  6     and name  HG21 )
        ( resid  8     and name  HB#  )  2.4 0.6  
ASSIGN ( resid  25    and name  HD2  )
        ( resid  7     and name  HD# ) 0.21588D+01 0.30000D+00
ASSIGN ( resid  7     and name  HD# )
        ( resid  27    and name  HB1  ) 0.35359D+01 0.30000D+00
ASSIGN ( resid  7     and name  HD# )
        ( resid  27    and name  HB2  ) 0.11842D+01 0.30000D+00
ASSIGN ( resid  8     and name  HA   )
        ( resid  8     and name  HB#  ) 55.0 0.6 
ASSIGN ( resid  27    and name  HE1  )
        ( resid  9     and name  HG#  ) 7.4 0.6 
ASSIGN ( resid  27    and name  HD#  )
        ( resid  9     and name  HG#  ) 0.29861D+01 0.30000D+00  !!! #1
ASSIGN ( resid  11    and name  HN   )
        ( resid  11    and name  HD#  ) 0.78278D+00 0.78278D+00 !!! v=0
ASSIGN ( resid  12    and name  HA   )
        ( resid  12    and name  HB#  ) 0.68D+02 0.60000D+00
ASSIGN ( resid  17    and name  HN   )
        ( resid  17    and name  HB#  ) 40.1 0.60000D+00
ASSIGN ( resid  17    and name  HN   )
        ( resid  17    and name  HD# ) 42.0 0.60000D+00
ASSIGN ( resid  20    and name  HN   )
        ( resid  19    and name  HB#  ) 8.5 0.6
ASSIGN ( resid  25    and name  HN   )
        ( resid  24    and name  HG#  ) 2.7 0.6 
ASSIGN ( resid  10    and name  HN   )
        ( resid  26    and name  HA#  ) 0.42077D+01 0.30000D+00  !!! #
ASSIGN ( resid  29    and name  HA#  )
        ( resid  23    and name  HD11 ) 40.1 0.6
ASSIGN ( resid  29    and name  HA#  )
        ( resid  23    and name  HD21 ) 3.2 0.6

REMARK ZERO-INTENSITIES FOR FOUR MIXING TIMES
REMARK (50, 100, 150, 200 MS).  

CLASS  50
CLASS 100
CLASS 150
CLASS 200

ERROR INPUT=UNIFORM VALUE=1.0 MODE=ABSOLUTE END

ASSIGN (resid 3 and name hn)(resid 18 and name hb#) 0.0 0.0 0.0 0.0
ASSIGN (resid 3 and name hn)(resid 19 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 3 and name hn)(resid 19 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 3 and name hn)(resid 19 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 5 and name hn)(resid 8 and name hg1) 0.0 0.0 0.0 0.0
ASSIGN (resid 5 and name hn)(resid 8 and name hg2) 0.0 0.0 0.0 0.0
ASSIGN (resid 8 and name hn)(resid 6 and name hb) 0.0 0.0 0.0 0.0
ASSIGN (resid 8 and name hn)(resid 6 and name hg2#) 0.0 0.0 0.0 0.0
ASSIGN (resid 8 and name hn)(resid 26 and name ha#) 0.0 0.0 0.0 0.0
ASSIGN (resid 9 and name hn)(resid 25 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 9 and name hn)(resid 25 and name ha) 0.0 0.0 0.0 0.0
ASSIGN (resid 9 and name hn)(resid 26 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 13 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 20 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 22 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 23 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 23 and name hd1#) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 23 and name hd2#) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 27 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 27 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 28 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 28 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 10 and name hn)(resid 29 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 11 and name hn)(resid 23 and name hd1#) 0.0 0.0 0.0 0.0
ASSIGN (resid 11 and name hn)(resid 23 and name hd2#) 0.0 0.0 0.0 0.0
ASSIGN (resid 12 and name hn)(resid 13 and name ha) 0.0 0.0 0.0 0.0
ASSIGN (resid 12 and name hn)(resid 22 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 12 and name hn)(resid 22 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 13 and name hn)(resid 10 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 13 and name hn)(resid 10 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 14 and name hn)(resid 21 and name hg1#) 0.0 0.0 0.0 0.0
ASSIGN (resid 14 and name hn)(resid 21 and name hg2#) 0.0 0.0 0.0 0.0
ASSIGN (resid 15 and name hn)(resid 17 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 15 and name hn)(resid 21 and name hb) 0.0 0.0 0.0 0.0
ASSIGN (resid 15 and name hn)(resid 21 and name hg1#) 0.0 0.0 0.0 0.0
ASSIGN (resid 15 and name hn)(resid 21 and name hg2#) 0.0 0.0 0.0 0.0
ASSIGN (resid 16 and name hn)(resid 21 and name hb) 0.0 0.0 0.0 0.0
ASSIGN (resid 16 and name hn)(resid 21 and name hg1#) 0.0 0.0 0.0 0.0
ASSIGN (resid 16 and name hn)(resid 21 and name hg2#) 0.0 0.0 0.0 0.0
ASSIGN (resid 18 and name hn)(resid 21 and name hg1#) 0.0 0.0 0.0 0.0
ASSIGN (resid 18 and name hn)(resid 21 and name hg2#) 0.0 0.0 0.0 0.0
ASSIGN (resid 20 and name hn)(resid 3 and name ha) 0.0 0.0 0.0 0.0
ASSIGN (resid 20 and name hn)(resid 3 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 20 and name hn)(resid 3 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 20 and name hn)(resid 4 and name hd#) 0.0 0.0 0.0 0.0
ASSIGN (resid 21 and name hn)(resid 4 and name hd#) 0.0 0.0 0.0 0.0
ASSIGN (resid 21 and name hn)(resid 10 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 21 and name hn)(resid 13 and name ha) 0.0 0.0 0.0 0.0
ASSIGN (resid 21 and name hn)(resid 13 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 21 and name hn)(resid 13 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 21 and name hn)(resid 28 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 22 and name hn)(resid 10 and name ha) 0.0 0.0 0.0 0.0
ASSIGN (resid 22 and name hn)(resid 10 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 22 and name hn)(resid 10 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 22 and name hn)(resid 28 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 22 and name hn)(resid 28 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 22 and name hn)(resid 29 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 23 and name hn)(resid 29 and name ha#) 0.0 0.0 0.0 0.0
ASSIGN (resid 23 and name hn)(resid 29 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 25 and name hn)(resid 8 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 25 and name hn)(resid 8 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 25 and name hn)(resid 23 and name hd1#) 0.0 0.0 0.0 0.0
ASSIGN (resid 25 and name hn)(resid 23 and name hd2#) 0.0 0.0 0.0 0.0
ASSIGN (resid 25 and name hn)(resid 23 and name hg) 0.0 0.0 0.0 0.0
ASSIGN (resid 25 and name hn)(resid 29 and name ha#) 0.0 0.0 0.0 0.0
ASSIGN (resid 26 and name hn)(resid 6 and name hb) 0.0 0.0 0.0 0.0
ASSIGN (resid 26 and name hn)(resid 8 and name ha) 0.0 0.0 0.0 0.0
ASSIGN (resid 28 and name hn)(resid 3 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 28 and name hn)(resid 4 and name hd#) 0.0 0.0 0.0 0.0
ASSIGN (resid 28 and name hn)(resid 7 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 28 and name hn)(resid 20 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 28 and name hn)(resid 20 and name hb2) 0.0 0.0 0.0 0.0

ASSIGN (resid 5 and name hn)(resid 3 and name hn) 0.0 0.0 0.0 0.0
ASSIGN (resid 19 and name hb1)(resid 3 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 19 and name hb2)(resid 3 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 20 and name hb1)(resid 3 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 20 and name hb2)(resid 3 and name hb1) 0.0 0.0 0.0 0.0
ASSIGN (resid 20 and name hb1)(resid 3 and name hb2) 0.0 0.0 0.0 0.0
ASSIGN (resid 20 and name hb2)(resid 3 and name hb2) 0.0 0.0 0.0 0.0

H Atom naming:
  Entry H atom name         Orig H atom name
 Raw file had 219 H/Q atoms
  Start of MODEL    1
    1    NH1  ARG   1           NH1      ARG   1   6.220   4.540 -15.467
    2    NH2  ARG   1           NH2      ARG   1   5.004   6.397 -16.010
    3   1H    ARG   1           HT3      ARG   1   5.220   8.107  -9.673
    4   2H    ARG   1           HT1      ARG   1   3.958   7.749 -10.755
    5   3H    ARG   1           HT2      ARG   1   3.648   7.848  -9.090
    6    HA   ARG   1           HA       ARG   1   3.743   5.624  -9.292
    7   1HB   ARG   1           HB1      ARG   1   5.304   4.454 -10.857
    8   2HB   ARG   1           HB2      ARG   1   4.259   5.579 -11.708
    9   1HG   ARG   1           HG1      ARG   1   6.125   7.273 -11.651
   10   2HG   ARG   1           HG2      ARG   1   7.154   6.060 -10.905
   11   1HD   ARG   1           HD2      ARG   1   7.529   6.115 -13.338
   12   2HD   ARG   1           HD1      ARG   1   6.782   4.582 -12.888
   13    HE   ARG   1           HE       ARG   1   4.678   6.364 -13.515
   14   1HH1  ARG   1          HH11      ARG   1   6.637   3.965 -14.764
   15   2HH1  ARG   1          HH12      ARG   1   6.297   4.286 -16.432
   16   1HH2  ARG   1          HH21      ARG   1   4.510   7.214 -15.714
   17   2HH2  ARG   1          HH22      ARG   1   5.061   6.173 -16.983
   18    H    VAL   2           HN       VAL   2   5.215   7.585  -7.713
   19    HA   VAL   2           HA       VAL   2   7.828   6.296  -7.110
   20    HB   VAL   2           HB       VAL   2   6.359   8.563  -5.647
   21   1HG1  VAL   2          HG21      VAL   2   9.144   7.392  -5.326
   22   2HG1  VAL   2          HG22      VAL   2   8.627   8.899  -4.578
   23   3HG1  VAL   2          HG23      VAL   2   7.868   7.390  -4.115
   24   1HG2  VAL   2          HG12      VAL   2   8.780   8.617  -7.498
   25   2HG2  VAL   2          HG13      VAL   2   7.193   9.218  -7.936
   26   3HG2  VAL   2          HG11      VAL   2   8.104  10.001  -6.664
   27    H    CYS   3           HN       CYS   3   7.351   4.277  -6.496
   28    HA   CYS   3           HA       CYS   3   6.161   3.946  -3.769
   29   1HB   CYS   3           HB1      CYS   3   4.289   3.669  -5.471
   30   2HB   CYS   3           HB2      CYS   3   5.234   2.443  -6.254
   31    HA   PRO   4           HA       PRO   4   9.773   1.159  -4.472
   32   1HB   PRO   4           HB2      PRO   4   9.953   1.498  -1.475
   33   2HB   PRO   4           HB1      PRO   4  11.244   1.528  -2.664
   34   1HG   PRO   4           HG1      PRO   4  10.297   3.832  -1.519
   35   2HG   PRO   4           HG2      PRO   4  10.873   3.800  -3.181
   36   1HD   PRO   4           HD2      PRO   4   8.015   3.915  -2.206
   37   2HD   PRO   4           HD1      PRO   4   8.698   4.540  -3.715
   38    NH1  ARG   5           NH1      ARG   5   8.699  -7.565  -6.494
   39    NH2  ARG   5           NH2      ARG   5   6.554  -7.137  -7.150
   40    H    ARG   5           HN       ARG   5   9.829  -1.042  -4.070
   41    HA   ARG   5           HA       ARG   5   7.247  -2.229  -3.262
   42   1HB   ARG   5           HB1      ARG   5   9.823  -3.729  -4.027
   43   2HB   ARG   5           HB2      ARG   5   8.263  -4.448  -3.757
   44   1HG   ARG   5           HG1      ARG   5   7.316  -3.031  -5.606
   45   2HG   ARG   5           HG2      ARG   5   8.946  -2.499  -5.981
   46   1HD   ARG   5           HD1      ARG   5   8.381  -4.375  -7.436
   47   2HD   ARG   5           HD2      ARG   5   9.617  -4.896  -6.295
   48    HE   ARG   5           HE       ARG   5   7.127  -5.494  -5.110
   49   1HH1  ARG   5          HH11      ARG   5   9.518  -7.274  -5.999
   50   2HH1  ARG   5          HH12      ARG   5   8.688  -8.446  -6.968
   51   1HH2  ARG   5          HH21      ARG   5   5.763  -6.526  -7.147
   52   2HH2  ARG   5          HH22      ARG   5   6.508  -8.011  -7.635
   53    H    ILE   6           HN       ILE   6   6.791  -2.516  -1.045
   54    HA   ILE   6           HA       ILE   6   8.908  -3.747   0.654
   55    HB   ILE   6           HB       ILE   6   7.221  -1.369   1.562
   56   1HG1  ILE   6          HG12      ILE   6  10.028  -1.299   0.438
   57   2HG1  ILE   6          HG11      ILE   6   8.610  -0.512  -0.223
   58   1HG2  ILE   6          HG23      ILE   6   8.326  -3.026   3.247
   59   2HG2  ILE   6          HG21      ILE   6   9.871  -2.395   2.697
   60   3HG2  ILE   6          HG22      ILE   6   8.704  -1.336   3.480
   61   1HD1  ILE   6          HD11      ILE   6   8.458   0.791   1.989
   62   2HD1  ILE   6          HD12      ILE   6  10.083   0.201   2.330
   63   3HD1  ILE   6          HD13      ILE   6   9.797   1.211   0.931
   64    H    LEU   7           HN       LEU   7   7.935  -5.590   0.864
   65    HA   LEU   7           HA       LEU   7   5.295  -6.348   1.025
   66   1HB   LEU   7           HB2      LEU   7   7.385  -7.778   1.119
   67   2HB   LEU   7           HB1      LEU   7   7.498  -7.448   2.826
   68    HG   LEU   7           HG       LEU   7   6.593  -9.665   2.313
   69   1HD1  LEU   7          HD23      LEU   7   5.929  -8.375   4.413
   70   2HD1  LEU   7          HD22      LEU   7   4.378  -8.098   3.647
   71   3HD1  LEU   7          HD21      LEU   7   4.901  -9.727   3.975
   72   1HD2  LEU   7          HD12      LEU   7   5.295  -8.802   0.205
   73   2HD2  LEU   7          HD11      LEU   7   4.622 -10.126   1.129
   74   3HD2  LEU   7          HD13      LEU   7   3.981  -8.514   1.329
   75    H    MET   8           HN       MET   8   3.745  -5.107   2.268
   76    HA   MET   8           HA       MET   8   3.902  -5.414   5.175
   77   1HB   MET   8           HB2      MET   8   4.457  -3.220   5.761
   78   2HB   MET   8           HB1      MET   8   5.004  -3.073   4.124
   79   1HG   MET   8           HG1      MET   8   2.679  -2.262   3.523
   80   2HG   MET   8           HG2      MET   8   2.343  -2.200   5.231
   81   1HE   MET   8           HE1      MET   8   3.851  -1.037   6.889
   82   2HE   MET   8           HE2      MET   8   5.459  -1.062   6.166
   83   3HE   MET   8           HE3      MET   8   4.706   0.475   6.584
   84    H    GLU   9           HN       GLU   9   1.775  -5.336   6.158
   85    HA   GLU   9           HA       GLU   9  -0.371  -5.802   4.182
   86   1HB   GLU   9           HB2      GLU   9  -0.549  -5.695   7.250
   87   2HB   GLU   9           HB1      GLU   9  -1.877  -6.095   6.185
   88   1HG   GLU   9           HG2      GLU   9  -0.736  -8.089   5.358
   89   2HG   GLU   9           HG1      GLU   9   0.674  -7.745   6.339
   90    H    CYS  10           HN       CYS  10  -2.382  -4.415   4.123
   91    HA   CYS  10           HA       CYS  10  -2.037  -1.684   5.314
   92   1HB   CYS  10           HB1      CYS  10  -2.603  -0.762   3.102
   93   2HB   CYS  10           HB2      CYS  10  -1.128  -1.696   3.038
   94    H    LYS  11           HN       LYS  11  -3.964  -0.710   5.864
   95    HA   LYS  11           HA       LYS  11  -6.456  -2.370   5.614
   96   1HB   LYS  11           HB1      LYS  11  -5.746   0.048   7.338
   97   2HB   LYS  11           HB2      LYS  11  -7.339  -0.693   7.313
   98   1HG   LYS  11           HG2      LYS  11  -6.301  -2.877   7.970
   99   2HG   LYS  11           HG1      LYS  11  -4.759  -2.057   8.156
  100   1HD   LYS  11           HD2      LYS  11  -7.308  -1.407   9.667
  101   2HD   LYS  11           HD1      LYS  11  -5.927  -2.266  10.317
  102   1HE   LYS  11           HE2      LYS  11  -4.552  -0.125   9.636
  103   2HE   LYS  11           HE1      LYS  11  -6.127   0.662   9.609
  104   1HZ   LYS  11           HZ1      LYS  11  -6.440  -0.357  11.890
  105   2HZ   LYS  11           HZ3      LYS  11  -4.764  -0.636  11.874
  106   3HZ   LYS  11           HZ2      LYS  11  -5.362   0.949  11.751
  107    H    LYS  12           HN       LYS  12  -4.968   0.539   4.502
  108    HA   LYS  12           HA       LYS  12  -7.015   0.967   2.512
  109   1HB   LYS  12           HB2      LYS  12  -7.570   3.321   3.357
  110   2HB   LYS  12           HB1      LYS  12  -8.261   2.007   4.287
  111   1HG   LYS  12           HG1      LYS  12  -6.431   2.195   5.949
  112   2HG   LYS  12           HG2      LYS  12  -5.739   3.529   5.036
  113   1HD   LYS  12           HD1      LYS  12  -8.499   3.463   6.306
  114   2HD   LYS  12           HD2      LYS  12  -7.104   4.305   6.945
  115   1HE   LYS  12           HE2      LYS  12  -7.086   5.533   4.593
  116   2HE   LYS  12           HE1      LYS  12  -8.770   5.031   4.541
  117   1HZ   LYS  12           HZ3      LYS  12  -7.605   6.430   6.867
  118   2HZ   LYS  12           HZ1      LYS  12  -8.293   7.252   5.550
  119   3HZ   LYS  12           HZ2      LYS  12  -9.245   6.204   6.488
  120    H    ASP  13           HN       ASP  13  -6.447   2.927   1.134
  121    HA   ASP  13           HA       ASP  13  -3.780   2.834   0.381
  122   1HB   ASP  13           HB2      ASP  13  -5.720   5.154   0.009
  123   2HB   ASP  13           HB1      ASP  13  -4.211   4.930  -0.864
  124    H    SER  14           HN       SER  14  -5.097   5.158   2.759
  125    HA   SER  14           HA       SER  14  -2.674   6.640   2.983
  126   1HB   SER  14           HB1      SER  14  -3.459   7.323   5.258
  127   2HB   SER  14           HB2      SER  14  -4.789   7.404   4.090
  128    HG   SER  14           HG       SER  14  -4.176   5.045   5.551
  129    H    ASP  15           HN       ASP  15  -3.493   3.544   4.483
  130    HA   ASP  15           HA       ASP  15  -1.493   3.504   6.457
  131   1HB   ASP  15           HB2      ASP  15  -3.253   1.709   6.196
  132   2HB   ASP  15           HB1      ASP  15  -2.398   1.115   4.775
  133    H    CYS  16           HN       CYS  16  -1.126   3.211   3.011
  134    HA   CYS  16           HA       CYS  16   1.667   2.185   3.290
  135   1HB   CYS  16           HB2      CYS  16   0.140   2.938   0.766
  136   2HB   CYS  16           HB1      CYS  16   1.615   2.002   0.893
  137    H    LEU  17           HN       LEU  17   3.424   3.321   2.200
  138    HA   LEU  17           HA       LEU  17   3.393   6.269   2.647
  139   1HB   LEU  17           HB2      LEU  17   5.699   4.410   1.931
  140   2HB   LEU  17           HB1      LEU  17   5.778   5.950   2.764
  141    HG   LEU  17           HG       LEU  17   4.646   3.329   3.839
  142   1HD1  LEU  17          HD12      LEU  17   7.123   3.551   3.742
  143   2HD1  LEU  17          HD13      LEU  17   6.997   5.000   4.734
  144   3HD1  LEU  17          HD11      LEU  17   6.513   3.439   5.389
  145   1HD2  LEU  17          HD22      LEU  17   4.622   6.134   5.012
  146   2HD2  LEU  17          HD23      LEU  17   3.260   5.040   4.794
  147   3HD2  LEU  17          HD21      LEU  17   4.467   4.699   6.019
  148    H    ALA  18           HN       ALA  18   4.599   7.575   1.061
  149    HA   ALA  18           HA       ALA  18   4.727   8.477  -1.053
  150   1HB   ALA  18           HB2      ALA  18   6.476   6.682  -0.973
  151   2HB   ALA  18           HB1      ALA  18   5.387   5.586  -1.792
  152   3HB   ALA  18           HB3      ALA  18   5.986   7.039  -2.606
  153    H    GLU  19           HN       GLU  19   3.981   7.373  -3.662
  154    HA   GLU  19           HA       GLU  19   1.091   7.651  -3.517
  155   1HB   GLU  19           HB1      GLU  19   2.861   8.417  -5.319
  156   2HB   GLU  19           HB2      GLU  19   2.737   6.795  -5.947
  157   1HG   GLU  19           HG1      GLU  19   1.186   8.145  -7.192
  158   2HG   GLU  19           HG2      GLU  19   0.209   7.164  -6.114
  159    H    CYS  20           HN       CYS  20   2.566   5.127  -2.415
  160    HA   CYS  20           HA       CYS  20   1.810   2.960  -4.135
  161   1HB   CYS  20           HB1      CYS  20   2.289   3.044  -1.122
  162   2HB   CYS  20           HB2      CYS  20   2.014   1.567  -1.984
  163    H    VAL  21           HN       VAL  21  -0.050   1.301  -3.498
  164    HA   VAL  21           HA       VAL  21  -2.361   2.649  -2.191
  165    HB   VAL  21           HB       VAL  21  -3.881   1.860  -3.972
  166   1HG1  VAL  21          HG12      VAL  21  -2.999   4.168  -3.923
  167   2HG1  VAL  21          HG11      VAL  21  -1.666   3.678  -4.964
  168   3HG1  VAL  21          HG13      VAL  21  -3.320   3.642  -5.577
  169   1HG2  VAL  21          HG23      VAL  21  -2.371   0.060  -4.927
  170   2HG2  VAL  21          HG22      VAL  21  -3.123   1.094  -6.125
  171   3HG2  VAL  21          HG21      VAL  21  -1.440   1.338  -5.709
  172    H    CYS  22           HN       CYS  22  -4.077   1.044  -1.728
  173    HA   CYS  22           HA       CYS  22  -2.757  -1.462  -0.731
  174   1HB   CYS  22           HB2      CYS  22  -4.044   0.114   0.800
  175   2HB   CYS  22           HB1      CYS  22  -5.508  -0.360  -0.021
  176    H    LEU  23           HN       LEU  23  -3.102  -3.298  -2.017
  177    HA   LEU  23           HA       LEU  23  -5.309  -3.269  -4.003
  178   1HB   LEU  23           HB1      LEU  23  -3.188  -5.378  -3.382
  179   2HB   LEU  23           HB2      LEU  23  -4.267  -5.408  -4.768
  180    HG   LEU  23           HG       LEU  23  -2.356  -3.065  -4.404
  181   1HD1  LEU  23          HD13      LEU  23  -1.712  -5.704  -5.756
  182   2HD1  LEU  23          HD12      LEU  23  -0.700  -4.265  -5.796
  183   3HD1  LEU  23          HD11      LEU  23  -0.965  -5.108  -4.279
  184   1HD2  LEU  23          HD23      LEU  23  -3.628  -4.361  -6.839
  185   2HD2  LEU  23          HD22      LEU  23  -4.007  -2.772  -6.186
  186   3HD2  LEU  23          HD21      LEU  23  -2.450  -3.060  -6.916
  187    H    GLU  24           HN       GLU  24  -6.405  -5.496  -4.201
  188    HA   GLU  24           HA       GLU  24  -8.025  -5.728  -1.809
  189   1HB   GLU  24           HB2      GLU  24  -8.820  -6.300  -4.243
  190   2HB   GLU  24           HB1      GLU  24  -8.009  -7.863  -4.046
  191   1HG   GLU  24           HG1      GLU  24 -10.298  -8.182  -3.440
  192   2HG   GLU  24           HG2      GLU  24  -9.387  -8.192  -1.937
  193    H    HIS  25           HN       HIS  25  -5.304  -7.719  -2.911
  194    HA   HIS  25           HA       HIS  25  -5.763  -9.870  -1.104
  195   1HB   HIS  25           HB2      HIS  25  -3.068  -8.734  -1.992
  196   2HB   HIS  25           HB1      HIS  25  -3.344 -10.364  -1.378
  197    HD1  HIS  25           HD1      HIS  25  -5.343  -8.514  -3.901
  198    HD2  HIS  25           HD2      HIS  25  -2.989 -11.841  -3.805
  199    HE1  HIS  25           HE1      HIS  25  -5.226  -9.329  -6.219
  200    H    GLY  26           HN       GLY  26  -5.238  -6.685  -0.434
  201   1HA   GLY  26           HA2      GLY  26  -5.090  -5.633   1.629
  202   2HA   GLY  26           HA1      GLY  26  -4.872  -7.174   2.422
  203    OH   TYR  27           OH       TYR  27  -0.388 -11.436   3.602
  204    H    TYR  27           HN       TYR  27  -2.734  -5.956  -0.130
  205    HA   TYR  27           HA       TYR  27  -0.624  -5.276   1.886
  206   1HB   TYR  27           HB2      TYR  27  -0.344  -7.011  -0.593
  207   2HB   TYR  27           HB1      TYR  27   1.041  -6.349   0.251
  208    HD1  TYR  27           HD2      TYR  27  -2.005  -8.447   0.585
  209    HD2  TYR  27           HD1      TYR  27   1.764  -7.595   2.537
  210    HE1  TYR  27           HE2      TYR  27  -2.165 -10.538   1.880
  211    HE2  TYR  27           HE1      TYR  27   1.607  -9.705   3.722
  212    HH   TYR  27           HH       TYR  27  -0.104 -12.148   3.024
  213    H    CYS  28           HN       CYS  28   0.883  -3.652   1.139
  214    HA   CYS  28           HA       CYS  28  -0.321  -1.796  -0.727
  215   1HB   CYS  28           HB1      CYS  28   2.580  -1.848   0.296
  216   2HB   CYS  28           HB2      CYS  28   1.838  -0.478  -0.444
  217    H    GLY  29           HN       GLY  29   0.373  -1.315  -2.999
  218   1HA   GLY  29           HA2      GLY  29   2.683  -2.499  -4.226
  219   2HA   GLY  29           HA1      GLY  29   1.328  -3.597  -4.468
   
 Raw file had 219 H/Q atoms
  Start of MODEL    2
    1    NH1  ARG   1           NH1      ARG   1   4.377   2.038 -13.883
    2    NH2  ARG   1           NH2      ARG   1   2.297   2.104 -12.943
    3   1H    ARG   1           HT1      ARG   1   5.247   8.136 -10.033
    4   2H    ARG   1           HT2      ARG   1   3.664   8.199 -10.657
    5   3H    ARG   1           HT3      ARG   1   3.978   8.700  -9.066
    6    HA   ARG   1           HA       ARG   1   3.188   6.689  -8.598
    7   1HB   ARG   1           HB1      ARG   1   3.507   4.690 -10.057
    8   2HB   ARG   1           HB2      ARG   1   2.736   6.009 -10.924
    9   1HG   ARG   1           HG1      ARG   1   4.962   6.643 -11.871
   10   2HG   ARG   1           HG2      ARG   1   5.670   5.251 -11.065
   11   1HD   ARG   1           HD2      ARG   1   3.494   5.215 -13.193
   12   2HD   ARG   1           HD1      ARG   1   5.153   4.650 -13.379
   13    HE   ARG   1           HE       ARG   1   3.974   3.236 -11.206
   14   1HH1  ARG   1          HH11      ARG   1   5.316   2.384 -13.914
   15   2HH1  ARG   1          HH12      ARG   1   4.084   1.328 -14.522
   16   1HH2  ARG   1          HH21      ARG   1   1.674   2.499 -12.267
   17   2HH2  ARG   1          HH22      ARG   1   1.973   1.393 -13.567
   18    H    VAL   2           HN       VAL   2   5.752   8.028  -8.108
   19    HA   VAL   2           HA       VAL   2   7.785   5.987  -7.932
   20    HB   VAL   2           HB       VAL   2   8.165   8.563  -7.783
   21   1HG1  VAL   2          HG12      VAL   2   6.609   8.984  -5.822
   22   2HG1  VAL   2          HG13      VAL   2   7.765   8.120  -4.809
   23   3HG1  VAL   2          HG11      VAL   2   8.227   9.598  -5.622
   24   1HG2  VAL   2          HG21      VAL   2   9.545   6.684  -5.866
   25   2HG2  VAL   2          HG23      VAL   2   9.961   6.981  -7.547
   26   3HG2  VAL   2          HG22      VAL   2  10.180   8.255  -6.363
   27    H    CYS   3           HN       CYS   3   7.304   4.153  -6.904
   28    HA   CYS   3           HA       CYS   3   6.492   4.217  -4.041
   29   1HB   CYS   3           HB1      CYS   3   4.423   3.672  -5.385
   30   2HB   CYS   3           HB2      CYS   3   5.264   2.369  -6.133
   31    HA   PRO   4           HA       PRO   4  10.063   1.345  -4.765
   32   1HB   PRO   4           HB2      PRO   4  10.282   1.784  -1.772
   33   2HB   PRO   4           HB1      PRO   4  11.565   1.788  -2.976
   34   1HG   PRO   4           HG1      PRO   4  10.644   4.125  -1.916
   35   2HG   PRO   4           HG2      PRO   4  11.149   4.020  -3.600
   36   1HD   PRO   4           HD2      PRO   4   8.336   4.129  -2.504
   37   2HD   PRO   4           HD1      PRO   4   8.956   4.749  -4.047
   38    NH1  ARG   5           NH1      ARG   5   6.315  -6.250  -5.994
   39    NH2  ARG   5           NH2      ARG   5   6.864  -7.971  -4.592
   40    H    ARG   5           HN       ARG   5  10.278  -0.882  -4.069
   41    HA   ARG   5           HA       ARG   5   7.653  -2.039  -3.390
   42   1HB   ARG   5           HB1      ARG   5   9.110  -3.391  -4.937
   43   2HB   ARG   5           HB2      ARG   5  10.252  -3.672  -3.626
   44   1HG   ARG   5           HG1      ARG   5   8.807  -5.571  -3.949
   45   2HG   ARG   5           HG2      ARG   5   8.583  -4.884  -2.361
   46   1HD   ARG   5           HD1      ARG   5   6.428  -4.026  -2.933
   47   2HD   ARG   5           HD2      ARG   5   6.756  -4.087  -4.662
   48    HE   ARG   5           HE       ARG   5   5.784  -6.281  -3.008
   49   1HH1  ARG   5          HH11      ARG   5   6.025  -5.300  -6.109
   50   2HH1  ARG   5          HH12      ARG   5   6.455  -6.830  -6.797
   51   1HH2  ARG   5          HH21      ARG   5   6.986  -8.305  -3.656
   52   2HH2  ARG   5          HH22      ARG   5   7.013  -8.587  -5.366
   53    H    ILE   6           HN       ILE   6   6.897  -2.256  -1.297
   54    HA   ILE   6           HA       ILE   6   8.740  -2.996   0.917
   55    HB   ILE   6           HB       ILE   6   6.609  -0.790   0.997
   56   1HG1  ILE   6          HG12      ILE   6   9.595  -0.404   0.774
   57   2HG1  ILE   6          HG11      ILE   6   8.388   0.003  -0.434
   58   1HG2  ILE   6          HG22      ILE   6   7.332  -2.007   3.185
   59   2HG2  ILE   6          HG23      ILE   6   8.869  -1.171   3.023
   60   3HG2  ILE   6          HG21      ILE   6   7.381  -0.258   3.203
   61   1HD1  ILE   6          HD13      ILE   6   7.330   1.526   1.415
   62   2HD1  ILE   6          HD11      ILE   6   8.881   1.364   2.226
   63   3HD1  ILE   6          HD12      ILE   6   8.795   2.088   0.628
   64    H    LEU   7           HN       LEU   7   7.916  -4.940   1.298
   65    HA   LEU   7           HA       LEU   7   5.096  -5.585   0.821
   66   1HB   LEU   7           HB2      LEU   7   7.525  -7.082   1.713
   67   2HB   LEU   7           HB1      LEU   7   6.053  -7.732   2.350
   68    HG   LEU   7           HG       LEU   7   6.812  -8.873   0.315
   69   1HD1  LEU   7          HD21      LEU   7   4.396  -8.830   0.979
   70   2HD1  LEU   7          HD23      LEU   7   4.155  -7.536  -0.199
   71   3HD1  LEU   7          HD22      LEU   7   4.677  -9.113  -0.731
   72   1HD2  LEU   7          HD12      LEU   7   6.163  -6.332  -1.201
   73   2HD2  LEU   7          HD11      LEU   7   7.749  -7.089  -1.026
   74   3HD2  LEU   7          HD13      LEU   7   6.483  -7.901  -1.906
   75    H    MET   8           HN       MET   8   3.423  -5.655   2.464
   76    HA   MET   8           HA       MET   8   3.811  -5.632   5.188
   77   1HB   MET   8           HB2      MET   8   3.577  -3.264   5.878
   78   2HB   MET   8           HB1      MET   8   4.935  -3.376   4.812
   79   1HG   MET   8           HG1      MET   8   3.423  -2.626   2.926
   80   2HG   MET   8           HG2      MET   8   2.185  -2.348   4.121
   81   1HE   MET   8           HE3      MET   8   2.510  -0.985   6.144
   82   2HE   MET   8           HE1      MET   8   4.226  -0.995   6.547
   83   3HE   MET   8           HE2      MET   8   3.411   0.529   6.203
   84    H    GLU   9           HN       GLU   9   1.639  -5.837   6.176
   85    HA   GLU   9           HA       GLU   9  -0.525  -6.096   4.305
   86   1HB   GLU   9           HB2      GLU   9  -0.796  -5.670   7.346
   87   2HB   GLU   9           HB1      GLU   9  -1.955  -6.463   6.287
   88   1HG   GLU   9           HG2      GLU   9  -0.818  -8.271   7.346
   89   2HG   GLU   9           HG1      GLU   9  -0.065  -8.178   5.764
   90    H    CYS  10           HN       CYS  10  -2.568  -4.725   4.257
   91    HA   CYS  10           HA       CYS  10  -2.268  -1.957   5.314
   92   1HB   CYS  10           HB1      CYS  10  -2.652  -1.015   3.098
   93   2HB   CYS  10           HB2      CYS  10  -1.209  -1.992   3.070
   94    H    LYS  11           HN       LYS  11  -4.245  -1.192   5.980
   95    HA   LYS  11           HA       LYS  11  -6.721  -2.659   5.122
   96   1HB   LYS  11           HB1      LYS  11  -7.581  -2.303   7.262
   97   2HB   LYS  11           HB2      LYS  11  -5.880  -2.288   7.644
   98   1HG   LYS  11           HG2      LYS  11  -5.928   0.217   7.622
   99   2HG   LYS  11           HG1      LYS  11  -7.649   0.153   7.263
  100   1HD   LYS  11           HD1      LYS  11  -8.060  -1.070   9.351
  101   2HD   LYS  11           HD2      LYS  11  -6.339  -1.054   9.716
  102   1HE   LYS  11           HE2      LYS  11  -6.373   1.431   9.689
  103   2HE   LYS  11           HE1      LYS  11  -8.102   1.393   9.374
  104   1HZ   LYS  11           HZ1      LYS  11  -8.376   0.164  11.472
  105   2HZ   LYS  11           HZ2      LYS  11  -6.717   0.358  11.782
  106   3HZ   LYS  11           HZ3      LYS  11  -7.729   1.719  11.696
  107    H    LYS  12           HN       LYS  12  -5.035   0.142   4.494
  108    HA   LYS  12           HA       LYS  12  -7.189   1.175   2.858
  109   1HB   LYS  12           HB2      LYS  12  -7.335   3.399   3.972
  110   2HB   LYS  12           HB1      LYS  12  -7.921   2.107   5.007
  111   1HG   LYS  12           HG1      LYS  12  -5.662   2.066   6.129
  112   2HG   LYS  12           HG2      LYS  12  -5.194   3.453   5.164
  113   1HD   LYS  12           HD1      LYS  12  -7.062   4.757   6.143
  114   2HD   LYS  12           HD2      LYS  12  -7.544   3.351   7.082
  115   1HE   LYS  12           HE2      LYS  12  -5.397   3.343   8.248
  116   2HE   LYS  12           HE1      LYS  12  -4.823   4.684   7.263
  117   1HZ   LYS  12           HZ2      LYS  12  -6.930   5.847   8.161
  118   2HZ   LYS  12           HZ1      LYS  12  -6.846   4.679   9.391
  119   3HZ   LYS  12           HZ3      LYS  12  -5.548   5.744   9.142
  120    H    ASP  13           HN       ASP  13  -6.471   2.992   1.495
  121    HA   ASP  13           HA       ASP  13  -3.791   2.691   0.666
  122   1HB   ASP  13           HB2      ASP  13  -5.712   5.003   0.137
  123   2HB   ASP  13           HB1      ASP  13  -4.145   4.821  -0.626
  124    H    SER  14           HN       SER  14  -5.032   5.256   2.895
  125    HA   SER  14           HA       SER  14  -2.504   6.543   3.079
  126   1HB   SER  14           HB1      SER  14  -3.393   7.332   5.378
  127   2HB   SER  14           HB2      SER  14  -4.471   7.645   4.006
  128    HG   SER  14           HG       SER  14  -5.473   6.557   5.822
  129    H    ASP  15           HN       ASP  15  -2.999   3.369   3.815
  130    HA   ASP  15           HA       ASP  15  -1.401   3.262   6.291
  131   1HB   ASP  15           HB2      ASP  15  -3.259   1.614   5.764
  132   2HB   ASP  15           HB1      ASP  15  -2.249   0.953   4.481
  133    H    CYS  16           HN       CYS  16  -0.501   3.936   3.257
  134    HA   CYS  16           HA       CYS  16   2.222   2.750   3.659
  135   1HB   CYS  16           HB2      CYS  16   0.654   2.840   1.050
  136   2HB   CYS  16           HB1      CYS  16   2.300   2.265   1.248
  137    H    LEU  17           HN       LEU  17   3.881   3.901   2.447
  138    HA   LEU  17           HA       LEU  17   3.365   6.843   2.310
  139   1HB   LEU  17           HB1      LEU  17   5.788   5.021   2.513
  140   2HB   LEU  17           HB2      LEU  17   6.025   6.691   2.097
  141    HG   LEU  17           HG       LEU  17   4.990   7.423   4.175
  142   1HD1  LEU  17          HD11      LEU  17   4.635   4.448   4.665
  143   2HD1  LEU  17          HD12      LEU  17   4.528   5.652   5.943
  144   3HD1  LEU  17          HD13      LEU  17   3.377   5.685   4.622
  145   1HD2  LEU  17          HD23      LEU  17   7.425   6.936   4.084
  146   2HD2  LEU  17          HD21      LEU  17   6.748   6.651   5.683
  147   3HD2  LEU  17          HD22      LEU  17   7.104   5.291   4.626
  148    H    ALA  18           HN       ALA  18   4.481   8.037   0.651
  149    HA   ALA  18           HA       ALA  18   4.841   8.574  -1.555
  150   1HB   ALA  18           HB1      ALA  18   6.571   6.713  -1.162
  151   2HB   ALA  18           HB2      ALA  18   5.482   5.617  -1.983
  152   3HB   ALA  18           HB3      ALA  18   6.168   6.998  -2.834
  153    H    GLU  19           HN       GLU  19   4.131   7.158  -3.990
  154    HA   GLU  19           HA       GLU  19   1.228   7.533  -3.835
  155   1HB   GLU  19           HB1      GLU  19   2.950   8.238  -5.691
  156   2HB   GLU  19           HB2      GLU  19   2.885   6.572  -6.213
  157   1HG   GLU  19           HG1      GLU  19   1.299   7.806  -7.534
  158   2HG   GLU  19           HG2      GLU  19   0.371   6.818  -6.413
  159    H    CYS  20           HN       CYS  20   2.588   5.220  -2.411
  160    HA   CYS  20           HA       CYS  20   1.969   2.867  -3.993
  161   1HB   CYS  20           HB1      CYS  20   2.421   3.197  -0.980
  162   2HB   CYS  20           HB2      CYS  20   2.393   1.680  -1.821
  163    H    VAL  21           HN       VAL  21   0.156   1.213  -3.146
  164    HA   VAL  21           HA       VAL  21  -2.157   2.581  -1.919
  165    HB   VAL  21           HB       VAL  21  -3.676   1.931  -3.783
  166   1HG1  VAL  21          HG11      VAL  21  -2.616   4.223  -3.590
  167   2HG1  VAL  21          HG12      VAL  21  -1.425   3.712  -4.782
  168   3HG1  VAL  21          HG13      VAL  21  -3.124   3.793  -5.221
  169   1HG2  VAL  21          HG22      VAL  21  -2.346   0.134  -4.822
  170   2HG2  VAL  21          HG21      VAL  21  -2.776   1.364  -5.998
  171   3HG2  VAL  21          HG23      VAL  21  -1.147   1.309  -5.359
  172    H    CYS  22           HN       CYS  22  -3.971   1.005  -1.624
  173    HA   CYS  22           HA       CYS  22  -2.794  -1.610  -0.756
  174   1HB   CYS  22           HB2      CYS  22  -4.132  -0.056   0.808
  175   2HB   CYS  22           HB1      CYS  22  -5.565  -0.526  -0.070
  176    H    LEU  23           HN       LEU  23  -3.530  -3.570  -1.713
  177    HA   LEU  23           HA       LEU  23  -5.514  -3.327  -3.970
  178   1HB   LEU  23           HB1      LEU  23  -3.333  -5.383  -3.438
  179   2HB   LEU  23           HB2      LEU  23  -4.300  -5.290  -4.905
  180    HG   LEU  23           HG       LEU  23  -2.469  -3.010  -4.049
  181   1HD1  LEU  23          HD11      LEU  23  -1.796  -5.414  -5.777
  182   2HD1  LEU  23          HD12      LEU  23  -0.772  -3.991  -5.606
  183   3HD1  LEU  23          HD13      LEU  23  -1.080  -5.026  -4.219
  184   1HD2  LEU  23          HD22      LEU  23  -3.724  -3.818  -6.702
  185   2HD2  LEU  23          HD23      LEU  23  -3.996  -2.329  -5.808
  186   3HD2  LEU  23          HD21      LEU  23  -2.462  -2.608  -6.577
  187    H    GLU  24           HN       GLU  24  -6.469  -5.530  -4.445
  188    HA   GLU  24           HA       GLU  24  -8.257  -6.052  -2.308
  189   1HB   GLU  24           HB2      GLU  24  -8.771  -6.616  -4.774
  190   2HB   GLU  24           HB1      GLU  24  -7.794  -8.086  -4.621
  191   1HG   GLU  24           HG2      GLU  24 -10.085  -8.668  -4.253
  192   2HG   GLU  24           HG1      GLU  24  -9.273  -8.767  -2.700
  193    H    HIS  25           HN       HIS  25  -5.311  -7.923  -3.035
  194    HA   HIS  25           HA       HIS  25  -5.811  -9.955  -1.129
  195   1HB   HIS  25           HB2      HIS  25  -3.064  -8.713  -1.779
  196   2HB   HIS  25           HB1      HIS  25  -3.388 -10.327  -1.150
  197    HD1  HIS  25           HD1      HIS  25  -5.928  -9.922  -3.448
  198    HD2  HIS  25           HD2      HIS  25  -1.964 -10.520  -4.021
  199    HE1  HIS  25           HE1      HIS  25  -5.756 -11.581  -5.274
  200    H    GLY  26           HN       GLY  26  -5.738  -6.741  -0.502
  201   1HA   GLY  26           HA2      GLY  26  -5.640  -5.561   1.511
  202   2HA   GLY  26           HA1      GLY  26  -5.498  -7.102   2.354
  203    OH   TYR  27           OH       TYR  27   0.819 -11.585   3.813
  204    H    TYR  27           HN       TYR  27  -3.203  -6.700  -0.064
  205    HA   TYR  27           HA       TYR  27  -1.035  -6.126   1.941
  206   1HB   TYR  27           HB2      TYR  27  -1.139  -7.715  -0.640
  207   2HB   TYR  27           HB1      TYR  27   0.344  -6.864  -0.278
  208    HD1  TYR  27           HD1      TYR  27  -2.040  -8.421   2.172
  209    HD2  TYR  27           HD2      TYR  27   1.789  -9.027   0.234
  210    HE1  TYR  27           HE1      TYR  27  -1.456 -10.235   3.764
  211    HE2  TYR  27           HE2      TYR  27   2.356 -10.683   1.885
  212    HH   TYR  27           HH       TYR  27   0.160 -12.277   3.734
  213    H    CYS  28           HN       CYS  28   0.625  -4.622   1.274
  214    HA   CYS  28           HA       CYS  28  -0.534  -2.270  -0.082
  215   1HB   CYS  28           HB1      CYS  28   1.309  -2.135   1.871
  216   2HB   CYS  28           HB2      CYS  28   2.450  -2.493   0.611
  217    H    GLY  29           HN       GLY  29   0.766  -1.123  -1.864
  218   1HA   GLY  29           HA2      GLY  29   2.532  -2.620  -3.581
  219   2HA   GLY  29           HA1      GLY  29   0.889  -2.899  -4.129
   
 Raw file had 219 H/Q atoms
  Start of MODEL    3
    1    NH1  ARG   1           NH1      ARG   1   4.862   5.521 -15.342
    2    NH2  ARG   1           NH2      ARG   1   7.100   5.971 -15.406
    3   1H    ARG   1           HT3      ARG   1   5.088   8.801  -9.302
    4   2H    ARG   1           HT1      ARG   1   3.453   8.920  -9.759
    5   3H    ARG   1           HT2      ARG   1   3.880   8.929  -8.121
    6    HA   ARG   1           HA       ARG   1   3.108   6.843  -8.396
    7   1HB   ARG   1           HB2      ARG   1   3.752   5.362 -10.288
    8   2HB   ARG   1           HB1      ARG   1   2.908   6.795 -10.832
    9   1HG   ARG   1           HG1      ARG   1   4.991   7.841 -11.541
   10   2HG   ARG   1           HG2      ARG   1   5.930   6.525 -10.845
   11   1HD   ARG   1           HD2      ARG   1   5.010   4.961 -12.463
   12   2HD   ARG   1           HD1      ARG   1   3.874   6.172 -13.056
   13    HE   ARG   1           HE       ARG   1   6.500   7.227 -13.336
   14   1HH1  ARG   1          HH11      ARG   1   3.993   5.568 -14.849
   15   2HH1  ARG   1          HH12      ARG   1   4.900   5.109 -16.252
   16   1HH2  ARG   1          HH21      ARG   1   7.910   6.353 -14.962
   17   2HH2  ARG   1          HH22      ARG   1   7.171   5.574 -16.321
   18    H    VAL   2           HN       VAL   2   5.892   8.237  -7.782
   19    HA   VAL   2           HA       VAL   2   7.738   6.040  -7.676
   20    HB   VAL   2           HB       VAL   2   8.310   8.565  -7.341
   21   1HG1  VAL   2          HG13      VAL   2   6.734   8.987  -5.433
   22   2HG1  VAL   2          HG12      VAL   2   7.748   7.947  -4.427
   23   3HG1  VAL   2          HG11      VAL   2   8.391   9.423  -5.097
   24   1HG2  VAL   2          HG21      VAL   2   9.486   6.467  -5.509
   25   2HG2  VAL   2          HG22      VAL   2   9.996   6.841  -7.152
   26   3HG2  VAL   2          HG23      VAL   2  10.250   8.020  -5.874
   27    H    CYS   3           HN       CYS   3   7.131   4.185  -6.788
   28    HA   CYS   3           HA       CYS   3   6.291   4.158  -3.899
   29   1HB   CYS   3           HB1      CYS   3   4.240   3.770  -5.305
   30   2HB   CYS   3           HB2      CYS   3   5.065   2.543  -6.168
   31    HA   PRO   4           HA       PRO   4   9.604   1.026  -4.483
   32   1HB   PRO   4           HB2      PRO   4   9.941   1.452  -1.505
   33   2HB   PRO   4           HB1      PRO   4  11.172   1.405  -2.756
   34   1HG   PRO   4           HG1      PRO   4  10.411   3.770  -1.635
   35   2HG   PRO   4           HG2      PRO   4  10.854   3.673  -3.337
   36   1HD   PRO   4           HD1      PRO   4   8.085   3.847  -2.143
   37   2HD   PRO   4           HD2      PRO   4   8.669   4.541  -3.660
   38    NH1  ARG   5           NH1      ARG   5   7.645  -5.832  -8.193
   39    NH2  ARG   5           NH2      ARG   5   9.799  -5.193  -8.594
   40    H    ARG   5           HN       ARG   5   9.267  -1.158  -4.217
   41    HA   ARG   5           HA       ARG   5   6.719  -1.954  -2.975
   42   1HB   ARG   5           HB2      ARG   5   6.951  -4.112  -4.005
   43   2HB   ARG   5           HB1      ARG   5   7.548  -2.989  -5.180
   44   1HG   ARG   5           HG2      ARG   5   9.907  -3.595  -4.417
   45   2HG   ARG   5           HG1      ARG   5   9.179  -4.792  -3.356
   46   1HD   ARG   5           HD2      ARG   5   9.873  -5.815  -5.493
   47   2HD   ARG   5           HD1      ARG   5   8.133  -5.911  -5.260
   48    HE   ARG   5           HE       ARG   5   8.595  -3.550  -6.725
   49   1HH1  ARG   5          HH11      ARG   5   6.833  -5.799  -7.610
   50   2HH1  ARG   5          HH12      ARG   5   7.632  -6.365  -9.039
   51   1HH2  ARG   5          HH21      ARG   5  10.608  -4.677  -8.314
   52   2HH2  ARG   5          HH22      ARG   5   9.811  -5.717  -9.446
   53    H    ILE   6           HN       ILE   6   6.548  -2.546  -0.776
   54    HA   ILE   6           HA       ILE   6   8.816  -4.004   0.469
   55    HB   ILE   6           HB       ILE   6   7.349  -1.668   1.784
   56   1HG1  ILE   6          HG12      ILE   6  10.032  -1.572   0.406
   57   2HG1  ILE   6          HG11      ILE   6   8.578  -0.738  -0.092
   58   1HG2  ILE   6          HG22      ILE   6   8.597  -3.517   3.161
   59   2HG2  ILE   6          HG23      ILE   6  10.078  -2.830   2.524
   60   3HG2  ILE   6          HG21      ILE   6   9.016  -1.855   3.522
   61   1HD1  ILE   6          HD11      ILE   6   8.676   0.301   2.380
   62   2HD1  ILE   6          HD13      ILE   6  10.376  -0.123   2.251
   63   3HD1  ILE   6          HD12      ILE   6   9.655   0.981   1.095
   64    H    LEU   7           HN       LEU   7   7.838  -5.839   0.779
   65    HA   LEU   7           HA       LEU   7   5.197  -6.545   1.009
   66   1HB   LEU   7           HB2      LEU   7   7.208  -8.054   1.114
   67   2HB   LEU   7           HB1      LEU   7   7.425  -7.624   2.795
   68    HG   LEU   7           HG       LEU   7   6.418  -9.845   2.441
   69   1HD1  LEU   7          HD21      LEU   7   5.902  -8.490   4.540
   70   2HD1  LEU   7          HD23      LEU   7   4.317  -8.179   3.846
   71   3HD1  LEU   7          HD22      LEU   7   4.813  -9.816   4.176
   72   1HD2  LEU   7          HD13      LEU   7   5.077  -9.207   0.402
   73   2HD2  LEU   7          HD12      LEU   7   4.228 -10.203   1.572
   74   3HD2  LEU   7          HD11      LEU   7   3.895  -8.492   1.489
   75    H    MET   8           HN       MET   8   3.726  -5.188   2.234
   76    HA   MET   8           HA       MET   8   3.928  -5.509   5.142
   77   1HB   MET   8           HB2      MET   8   4.529  -3.314   5.704
   78   2HB   MET   8           HB1      MET   8   5.139  -3.254   4.083
   79   1HG   MET   8           HG2      MET   8   2.922  -2.310   3.359
   80   2HG   MET   8           HG1      MET   8   2.465  -2.250   5.038
   81   1HE   MET   8           HE1      MET   8   3.747  -1.165   6.795
   82   2HE   MET   8           HE2      MET   8   5.445  -1.162   6.317
   83   3HE   MET   8           HE3      MET   8   4.611   0.361   6.625
   84    H    GLU   9           HN       GLU   9   1.822  -5.346   6.167
   85    HA   GLU   9           HA       GLU   9  -0.377  -5.761   4.312
   86   1HB   GLU   9           HB2      GLU   9  -0.559  -5.240   7.335
   87   2HB   GLU   9           HB1      GLU   9  -1.723  -6.092   6.332
   88   1HG   GLU   9           HG2      GLU   9  -0.548  -7.872   7.363
   89   2HG   GLU   9           HG1      GLU   9   0.231  -7.766   5.799
   90    H    CYS  10           HN       CYS  10  -2.425  -4.393   4.364
   91    HA   CYS  10           HA       CYS  10  -2.079  -1.601   5.319
   92   1HB   CYS  10           HB1      CYS  10  -2.597  -0.751   3.074
   93   2HB   CYS  10           HB2      CYS  10  -1.108  -1.670   3.060
   94    H    LYS  11           HN       LYS  11  -4.023  -0.853   6.046
   95    HA   LYS  11           HA       LYS  11  -6.489  -2.441   5.467
   96   1HB   LYS  11           HB1      LYS  11  -7.247  -1.849   7.603
   97   2HB   LYS  11           HB2      LYS  11  -5.519  -1.804   7.850
   98   1HG   LYS  11           HG1      LYS  11  -5.556   0.669   7.606
   99   2HG   LYS  11           HG2      LYS  11  -7.290   0.601   7.332
  100   1HD   LYS  11           HD1      LYS  11  -6.883   1.155   9.645
  101   2HD   LYS  11           HD2      LYS  11  -7.558  -0.459   9.572
  102   1HE   LYS  11           HE1      LYS  11  -5.498  -1.460  10.210
  103   2HE   LYS  11           HE2      LYS  11  -4.539  -0.106   9.628
  104   1HZ   LYS  11           HZ1      LYS  11  -6.350  -0.024  11.969
  105   2HZ   LYS  11           HZ3      LYS  11  -4.662  -0.198  12.031
  106   3HZ   LYS  11           HZ2      LYS  11  -5.346   1.234  11.424
  107    H    LYS  12           HN       LYS  12  -4.982   0.490   4.670
  108    HA   LYS  12           HA       LYS  12  -7.133   1.152   2.832
  109   1HB   LYS  12           HB2      LYS  12  -7.504   3.463   3.700
  110   2HB   LYS  12           HB1      LYS  12  -8.088   2.211   4.785
  111   1HG   LYS  12           HG1      LYS  12  -6.099   2.451   6.182
  112   2HG   LYS  12           HG2      LYS  12  -5.415   3.623   5.078
  113   1HD   LYS  12           HD1      LYS  12  -6.417   4.812   6.943
  114   2HD   LYS  12           HD2      LYS  12  -7.406   5.109   5.527
  115   1HE   LYS  12           HE1      LYS  12  -8.178   2.831   7.345
  116   2HE   LYS  12           HE2      LYS  12  -8.595   4.476   7.786
  117   1HZ   LYS  12           HZ2      LYS  12  -9.254   4.279   5.143
  118   2HZ   LYS  12           HZ1      LYS  12  -9.772   2.813   5.830
  119   3HZ   LYS  12           HZ3      LYS  12 -10.314   4.291   6.469
  120    H    ASP  13           HN       ASP  13  -6.534   2.949   1.360
  121    HA   ASP  13           HA       ASP  13  -3.883   2.725   0.505
  122   1HB   ASP  13           HB2      ASP  13  -5.864   4.980  -0.026
  123   2HB   ASP  13           HB1      ASP  13  -4.311   4.819  -0.825
  124    H    SER  14           HN       SER  14  -5.085   5.299   2.676
  125    HA   SER  14           HA       SER  14  -2.608   6.662   2.802
  126   1HB   SER  14           HB1      SER  14  -3.373   7.448   5.109
  127   2HB   SER  14           HB2      SER  14  -4.617   7.642   3.865
  128    HG   SER  14           HG       SER  14  -4.293   5.356   5.536
  129    H    ASP  15           HN       ASP  15  -3.556   3.695   4.472
  130    HA   ASP  15           HA       ASP  15  -1.609   3.602   6.465
  131   1HB   ASP  15           HB1      ASP  15  -3.368   1.810   6.113
  132   2HB   ASP  15           HB2      ASP  15  -2.439   1.211   4.740
  133    H    CYS  16           HN       CYS  16  -1.151   3.232   3.041
  134    HA   CYS  16           HA       CYS  16   1.652   2.254   3.393
  135   1HB   CYS  16           HB2      CYS  16   0.138   2.910   0.825
  136   2HB   CYS  16           HB1      CYS  16   1.637   2.008   0.988
  137    H    LEU  17           HN       LEU  17   3.386   3.333   2.251
  138    HA   LEU  17           HA       LEU  17   3.202   6.314   2.492
  139   1HB   LEU  17           HB1      LEU  17   5.777   6.045   2.417
  140   2HB   LEU  17           HB2      LEU  17   4.960   5.388   3.810
  141    HG   LEU  17           HG       LEU  17   5.094   3.133   2.904
  142   1HD1  LEU  17          HD23      LEU  17   6.354   4.537   0.516
  143   2HD1  LEU  17          HD21      LEU  17   6.696   2.846   0.847
  144   3HD1  LEU  17          HD22      LEU  17   5.060   3.348   0.514
  145   1HD2  LEU  17          HD12      LEU  17   7.715   4.667   2.875
  146   2HD2  LEU  17          HD13      LEU  17   6.921   4.009   4.299
  147   3HD2  LEU  17          HD11      LEU  17   7.583   2.924   3.082
  148    H    ALA  18           HN       ALA  18   4.429   7.609   0.999
  149    HA   ALA  18           HA       ALA  18   4.772   8.392  -1.130
  150   1HB   ALA  18           HB1      ALA  18   6.452   6.484  -0.899
  151   2HB   ALA  18           HB2      ALA  18   5.370   5.480  -1.837
  152   3HB   ALA  18           HB3      ALA  18   6.090   6.922  -2.548
  153    H    GLU  19           HN       GLU  19   4.088   7.177  -3.705
  154    HA   GLU  19           HA       GLU  19   1.190   7.646  -3.587
  155   1HB   GLU  19           HB2      GLU  19   2.957   8.473  -5.325
  156   2HB   GLU  19           HB1      GLU  19   2.895   6.867  -5.994
  157   1HG   GLU  19           HG1      GLU  19   1.333   8.189  -7.253
  158   2HG   GLU  19           HG2      GLU  19   0.356   7.173  -6.208
  159    H    CYS  20           HN       CYS  20   2.442   5.186  -2.360
  160    HA   CYS  20           HA       CYS  20   1.785   2.960  -4.098
  161   1HB   CYS  20           HB1      CYS  20   2.139   3.117  -1.064
  162   2HB   CYS  20           HB2      CYS  20   2.048   1.637  -1.954
  163    H    VAL  21           HN       VAL  21  -0.075   1.317  -3.421
  164    HA   VAL  21           HA       VAL  21  -2.388   2.644  -2.110
  165    HB   VAL  21           HB       VAL  21  -3.909   1.864  -3.897
  166   1HG1  VAL  21          HG11      VAL  21  -3.025   4.169  -3.850
  167   2HG1  VAL  21          HG13      VAL  21  -1.699   3.684  -4.902
  168   3HG1  VAL  21          HG12      VAL  21  -3.357   3.642  -5.499
  169   1HG2  VAL  21          HG22      VAL  21  -2.432   0.056  -4.864
  170   2HG2  VAL  21          HG21      VAL  21  -3.129   1.129  -6.062
  171   3HG2  VAL  21          HG23      VAL  21  -1.452   1.317  -5.610
  172    H    CYS  22           HN       CYS  22  -4.100   1.000  -1.677
  173    HA   CYS  22           HA       CYS  22  -2.766  -1.504  -0.699
  174   1HB   CYS  22           HB2      CYS  22  -4.122   0.037   0.831
  175   2HB   CYS  22           HB1      CYS  22  -5.555  -0.483  -0.014
  176    H    LEU  23           HN       LEU  23  -3.013  -3.279  -2.101
  177    HA   LEU  23           HA       LEU  23  -5.243  -3.252  -4.055
  178   1HB   LEU  23           HB1      LEU  23  -3.041  -5.308  -3.564
  179   2HB   LEU  23           HB2      LEU  23  -4.138  -5.314  -4.942
  180    HG   LEU  23           HG       LEU  23  -2.279  -2.943  -4.480
  181   1HD1  LEU  23          HD11      LEU  23  -1.620  -5.502  -5.984
  182   2HD1  LEU  23          HD12      LEU  23  -0.636  -4.044  -5.982
  183   3HD1  LEU  23          HD13      LEU  23  -0.846  -4.967  -4.501
  184   1HD2  LEU  23          HD22      LEU  23  -3.536  -4.137  -6.971
  185   2HD2  LEU  23          HD21      LEU  23  -3.999  -2.620  -6.213
  186   3HD2  LEU  23          HD23      LEU  23  -2.431  -2.771  -6.961
  187    H    GLU  24           HN       GLU  24  -6.304  -5.494  -4.332
  188    HA   GLU  24           HA       GLU  24  -7.856  -5.846  -1.919
  189   1HB   GLU  24           HB2      GLU  24  -8.739  -6.353  -4.308
  190   2HB   GLU  24           HB1      GLU  24  -7.859  -7.895  -4.257
  191   1HG   GLU  24           HG2      GLU  24  -9.108  -8.532  -2.230
  192   2HG   GLU  24           HG1      GLU  24  -9.966  -6.991  -2.269
  193    H    HIS  25           HN       HIS  25  -5.117  -7.789  -3.081
  194    HA   HIS  25           HA       HIS  25  -5.441  -9.924  -1.298
  195   1HB   HIS  25           HB2      HIS  25  -2.781  -8.614  -2.106
  196   2HB   HIS  25           HB1      HIS  25  -3.001 -10.253  -1.479
  197    HD1  HIS  25           HD1      HIS  25  -5.657  -9.429  -3.706
  198    HD2  HIS  25           HD2      HIS  25  -1.881 -10.790  -4.288
  199    HE1  HIS  25           HE1      HIS  25  -5.802 -11.041  -5.571
  200    H    GLY  26           HN       GLY  26  -5.117  -6.729  -0.502
  201   1HA   GLY  26           HA2      GLY  26  -5.124  -5.757   1.612
  202   2HA   GLY  26           HA1      GLY  26  -4.829  -7.313   2.350
  203    OH   TYR  27           OH       TYR  27  -0.389 -11.533   3.539
  204    H    TYR  27           HN       TYR  27  -2.639  -5.975  -0.094
  205    HA   TYR  27           HA       TYR  27  -0.669  -5.170   2.018
  206   1HB   TYR  27           HB2      TYR  27  -0.162  -6.911  -0.432
  207   2HB   TYR  27           HB1      TYR  27   1.122  -6.236   0.534
  208    HD1  TYR  27           HD2      TYR  27  -1.890  -8.405   0.581
  209    HD2  TYR  27           HD1      TYR  27   1.719  -7.584   2.810
  210    HE1  TYR  27           HE2      TYR  27  -2.062 -10.592   1.711
  211    HE2  TYR  27           HE1      TYR  27   1.533  -9.744   3.878
  212    HH   TYR  27           HH       TYR  27   0.291 -11.571   4.215
  213    H    CYS  28           HN       CYS  28   0.868  -3.579   1.248
  214    HA   CYS  28           HA       CYS  28  -0.298  -1.719  -0.636
  215   1HB   CYS  28           HB1      CYS  28   2.620  -1.859   0.379
  216   2HB   CYS  28           HB2      CYS  28   1.905  -0.465  -0.344
  217    H    GLY  29           HN       GLY  29   0.450  -1.235  -2.890
  218   1HA   GLY  29           HA2      GLY  29   2.723  -2.534  -4.047
  219   2HA   GLY  29           HA1      GLY  29   1.350  -3.563  -4.350
   
 Raw file had 219 H/Q atoms
  Start of MODEL    4
    1    NH1  ARG   1           NH1      ARG   1   5.778   7.476 -15.940
    2    NH2  ARG   1           NH2      ARG   1   4.216   5.827 -15.703
    3   1H    ARG   1           HT3      ARG   1   4.733   8.327  -9.434
    4   2H    ARG   1           HT1      ARG   1   3.437   8.039 -10.494
    5   3H    ARG   1           HT2      ARG   1   3.222   7.868  -8.822
    6    HA   ARG   1           HA       ARG   1   3.435   5.712  -9.381
    7   1HB   ARG   1           HB1      ARG   1   4.936   4.892 -11.182
    8   2HB   ARG   1           HB2      ARG   1   3.844   6.121 -11.795
    9   1HG   ARG   1           HG1      ARG   1   5.690   7.818 -11.524
   10   2HG   ARG   1           HG2      ARG   1   6.763   6.520 -11.032
   11   1HD   ARG   1           HD1      ARG   1   7.061   6.959 -13.418
   12   2HD   ARG   1           HD2      ARG   1   6.293   5.383 -13.225
   13    HE   ARG   1           HE       ARG   1   4.250   7.361 -13.467
   14   1HH1  ARG   1          HH11      ARG   1   6.361   8.171 -15.518
   15   2HH1  ARG   1          HH12      ARG   1   5.788   7.351 -16.933
   16   1HH2  ARG   1          HH21      ARG   1   3.627   5.285 -15.104
   17   2HH2  ARG   1          HH22      ARG   1   4.202   5.672 -16.692
   18    H    VAL   2           HN       VAL   2   5.055   7.645  -7.700
   19    HA   VAL   2           HA       VAL   2   7.647   6.205  -7.363
   20    HB   VAL   2           HB       VAL   2   6.423   8.482  -5.714
   21   1HG1  VAL   2          HG21      VAL   2   9.161   7.172  -5.673
   22   2HG1  VAL   2          HG23      VAL   2   8.789   8.675  -4.838
   23   3HG1  VAL   2          HG22      VAL   2   7.994   7.186  -4.356
   24   1HG2  VAL   2          HG12      VAL   2   7.086   9.169  -8.055
   25   2HG2  VAL   2          HG13      VAL   2   8.108   9.893  -6.832
   26   3HG2  VAL   2          HG11      VAL   2   8.688   8.517  -7.754
   27    H    CYS   3           HN       CYS   3   7.087   4.179  -6.771
   28    HA   CYS   3           HA       CYS   3   6.026   3.885  -3.963
   29   1HB   CYS   3           HB1      CYS   3   4.120   3.572  -5.622
   30   2HB   CYS   3           HB2      CYS   3   5.065   2.351  -6.418
   31    HA   PRO   4           HA       PRO   4   9.507   0.951  -4.595
   32   1HB   PRO   4           HB2      PRO   4   9.858   1.361  -1.624
   33   2HB   PRO   4           HB1      PRO   4  11.074   1.394  -2.887
   34   1HG   PRO   4           HG1      PRO   4  10.178   3.696  -1.691
   35   2HG   PRO   4           HG2      PRO   4  10.681   3.664  -3.377
   36   1HD   PRO   4           HD1      PRO   4   7.872   3.739  -2.268
   37   2HD   PRO   4           HD2      PRO   4   8.475   4.427  -3.778
   38    NH1  ARG   5           NH1      ARG   5   9.180  -6.326  -8.071
   39    NH2  ARG   5           NH2      ARG   5  10.154  -7.230  -6.213
   40    H    ARG   5           HN       ARG   5   9.554  -1.253  -3.986
   41    HA   ARG   5           HA       ARG   5   6.932  -2.267  -2.982
   42   1HB   ARG   5           HB2      ARG   5   9.327  -3.906  -4.001
   43   2HB   ARG   5           HB1      ARG   5   7.747  -4.522  -3.592
   44   1HG   ARG   5           HG1      ARG   5   6.737  -3.013  -5.331
   45   2HG   ARG   5           HG2      ARG   5   8.360  -2.562  -5.831
   46   1HD   ARG   5           HD2      ARG   5   7.115  -5.326  -5.934
   47   2HD   ARG   5           HD1      ARG   5   7.666  -4.350  -7.294
   48    HE   ARG   5           HE       ARG   5   9.868  -4.782  -5.528
   49   1HH1  ARG   5          HH11      ARG   5   8.688  -5.567  -8.498
   50   2HH1  ARG   5          HH12      ARG   5   9.414  -7.135  -8.610
   51   1HH2  ARG   5          HH21      ARG   5  10.393  -7.147  -5.247
   52   2HH2  ARG   5          HH22      ARG   5  10.405  -8.052  -6.723
   53    H    ILE   6           HN       ILE   6   6.746  -2.435  -0.720
   54    HA   ILE   6           HA       ILE   6   8.988  -3.734   0.790
   55    HB   ILE   6           HB       ILE   6   7.392  -1.296   1.720
   56   1HG1  ILE   6          HG12      ILE   6  10.166  -1.344   0.508
   57   2HG1  ILE   6          HG11      ILE   6   8.750  -0.544  -0.135
   58   1HG2  ILE   6          HG23      ILE   6   8.510  -2.934   3.426
   59   2HG2  ILE   6          HG21      ILE   6  10.046  -2.341   2.815
   60   3HG2  ILE   6          HG22      ILE   6   8.914  -1.240   3.585
   61   1HD1  ILE   6          HD12      ILE   6   8.709   0.804   2.089
   62   2HD1  ILE   6          HD11      ILE   6  10.348   0.211   2.325
   63   3HD1  ILE   6          HD13      ILE   6   9.969   1.205   0.932
   64    H    LEU   7           HN       LEU   7   7.966  -5.546   1.001
   65    HA   LEU   7           HA       LEU   7   5.444  -6.435   1.314
   66   1HB   LEU   7           HB1      LEU   7   7.580  -7.728   1.631
   67   2HB   LEU   7           HB2      LEU   7   7.669  -7.148   3.274
   68    HG   LEU   7           HG       LEU   7   6.871  -9.463   3.070
   69   1HD1  LEU   7          HD21      LEU   7   6.139  -7.895   4.986
   70   2HD1  LEU   7          HD23      LEU   7   4.554  -7.901   4.230
   71   3HD1  LEU   7          HD22      LEU   7   5.259  -9.393   4.786
   72   1HD2  LEU   7          HD12      LEU   7   5.568  -9.070   0.915
   73   2HD2  LEU   7          HD11      LEU   7   4.795 -10.100   2.106
   74   3HD2  LEU   7          HD13      LEU   7   4.266  -8.446   1.916
   75    H    MET   8           HN       MET   8   3.800  -5.105   2.346
   76    HA   MET   8           HA       MET   8   3.864  -5.218   5.267
   77   1HB   MET   8           HB2      MET   8   4.271  -2.954   5.737
   78   2HB   MET   8           HB1      MET   8   4.984  -2.950   4.154
   79   1HG   MET   8           HG2      MET   8   2.736  -2.245   3.244
   80   2HG   MET   8           HG1      MET   8   2.197  -2.067   4.888
   81   1HE   MET   8           HE3      MET   8   3.260  -0.704   6.584
   82   2HE   MET   8           HE1      MET   8   4.984  -0.678   6.216
   83   3HE   MET   8           HE2      MET   8   4.079   0.833   6.313
   84    H    GLU   9           HN       GLU   9   1.736  -5.184   6.177
   85    HA   GLU   9           HA       GLU   9  -0.384  -5.771   4.204
   86   1HB   GLU   9           HB2      GLU   9  -0.526  -5.554   7.280
   87   2HB   GLU   9           HB1      GLU   9  -1.901  -5.930   6.279
   88   1HG   GLU   9           HG1      GLU   9   0.621  -7.631   6.238
   89   2HG   GLU   9           HG2      GLU   9  -0.761  -7.948   7.266
   90    H    CYS  10           HN       CYS  10  -2.442  -4.436   4.119
   91    HA   CYS  10           HA       CYS  10  -2.159  -1.661   5.217
   92   1HB   CYS  10           HB1      CYS  10  -2.658  -0.758   3.018
   93   2HB   CYS  10           HB2      CYS  10  -1.215  -1.748   2.943
   94    H    LYS  11           HN       LYS  11  -4.075  -0.787   5.862
   95    HA   LYS  11           HA       LYS  11  -6.574  -2.384   5.443
   96   1HB   LYS  11           HB2      LYS  11  -5.762  -1.539   7.789
   97   2HB   LYS  11           HB1      LYS  11  -6.240   0.054   7.254
   98   1HG   LYS  11           HG1      LYS  11  -8.185  -0.670   8.345
   99   2HG   LYS  11           HG2      LYS  11  -8.557  -1.098   6.690
  100   1HD   LYS  11           HD1      LYS  11  -7.898  -3.438   7.124
  101   2HD   LYS  11           HD2      LYS  11  -7.400  -3.011   8.753
  102   1HE   LYS  11           HE1      LYS  11  -9.744  -2.286   9.237
  103   2HE   LYS  11           HE2      LYS  11 -10.212  -2.844   7.634
  104   1HZ   LYS  11           HZ2      LYS  11  -9.225  -5.048   8.330
  105   2HZ   LYS  11           HZ3      LYS  11  -9.227  -4.440   9.916
  106   3HZ   LYS  11           HZ1      LYS  11 -10.689  -4.601   9.067
  107    H    LYS  12           HN       LYS  12  -5.051   0.557   4.505
  108    HA   LYS  12           HA       LYS  12  -7.046   1.082   2.502
  109   1HB   LYS  12           HB1      LYS  12  -7.558   3.450   3.443
  110   2HB   LYS  12           HB2      LYS  12  -8.357   2.098   4.223
  111   1HG   LYS  12           HG1      LYS  12  -6.653   2.090   6.011
  112   2HG   LYS  12           HG2      LYS  12  -5.828   3.436   5.228
  113   1HD   LYS  12           HD1      LYS  12  -7.807   4.859   5.538
  114   2HD   LYS  12           HD2      LYS  12  -8.711   3.501   6.197
  115   1HE   LYS  12           HE2      LYS  12  -7.864   4.899   8.024
  116   2HE   LYS  12           HE1      LYS  12  -7.076   3.325   8.052
  117   1HZ   LYS  12           HZ3      LYS  12  -5.242   4.373   6.753
  118   2HZ   LYS  12           HZ2      LYS  12  -5.969   5.879   7.050
  119   3HZ   LYS  12           HZ1      LYS  12  -5.409   4.936   8.347
  120    H    ASP  13           HN       ASP  13  -6.410   2.977   1.146
  121    HA   ASP  13           HA       ASP  13  -3.732   2.884   0.449
  122   1HB   ASP  13           HB2      ASP  13  -5.661   5.202   0.050
  123   2HB   ASP  13           HB1      ASP  13  -4.116   5.015  -0.766
  124    H    SER  14           HN       SER  14  -5.041   5.179   2.846
  125    HA   SER  14           HA       SER  14  -2.691   6.730   3.046
  126   1HB   SER  14           HB1      SER  14  -3.473   7.150   5.475
  127   2HB   SER  14           HB2      SER  14  -4.697   7.446   4.227
  128    HG   SER  14           HG       SER  14  -5.518   6.059   5.829
  129    H    ASP  15           HN       ASP  15  -3.397   3.689   4.767
  130    HA   ASP  15           HA       ASP  15  -1.278   3.586   6.526
  131   1HB   ASP  15           HB1      ASP  15  -2.332   1.320   4.777
  132   2HB   ASP  15           HB2      ASP  15  -1.413   1.107   6.259
  133    H    CYS  16           HN       CYS  16  -1.044   3.128   3.043
  134    HA   CYS  16           HA       CYS  16   1.724   2.108   3.240
  135   1HB   CYS  16           HB2      CYS  16   0.199   3.028   0.766
  136   2HB   CYS  16           HB1      CYS  16   1.618   2.004   0.831
  137    H    LEU  17           HN       LEU  17   3.533   3.156   2.153
  138    HA   LEU  17           HA       LEU  17   3.712   6.089   2.683
  139   1HB   LEU  17           HB1      LEU  17   5.720   3.982   1.829
  140   2HB   LEU  17           HB2      LEU  17   6.122   5.573   2.445
  141    HG   LEU  17           HG       LEU  17   4.558   3.575   4.149
  142   1HD1  LEU  17          HD21      LEU  17   7.563   3.858   4.016
  143   2HD1  LEU  17          HD23      LEU  17   6.672   2.894   5.190
  144   3HD1  LEU  17          HD22      LEU  17   6.640   2.457   3.484
  145   1HD2  LEU  17          HD13      LEU  17   4.654   5.980   4.871
  146   2HD2  LEU  17          HD11      LEU  17   5.410   4.876   6.006
  147   3HD2  LEU  17          HD12      LEU  17   6.405   5.845   4.926
  148    H    ALA  18           HN       ALA  18   4.835   7.472   1.108
  149    HA   ALA  18           HA       ALA  18   4.950   8.394  -0.971
  150   1HB   ALA  18           HB1      ALA  18   6.655   6.573  -1.056
  151   2HB   ALA  18           HB2      ALA  18   5.485   5.466  -1.720
  152   3HB   ALA  18           HB3      ALA  18   6.037   6.864  -2.653
  153    H    GLU  19           HN       GLU  19   4.013   7.299  -3.626
  154    HA   GLU  19           HA       GLU  19   1.113   7.717  -3.197
  155   1HB   GLU  19           HB1      GLU  19   2.944   7.353  -5.604
  156   2HB   GLU  19           HB2      GLU  19   1.200   7.478  -5.791
  157   1HG   GLU  19           HG2      GLU  19   2.185   9.661  -6.127
  158   2HG   GLU  19           HG1      GLU  19   1.254   9.676  -4.631
  159    H    CYS  20           HN       CYS  20   2.606   5.138  -2.350
  160    HA   CYS  20           HA       CYS  20   1.789   3.067  -4.169
  161   1HB   CYS  20           HB1      CYS  20   2.376   2.998  -1.171
  162   2HB   CYS  20           HB2      CYS  20   1.990   1.567  -2.046
  163    H    VAL  21           HN       VAL  21  -0.097   1.403  -3.563
  164    HA   VAL  21           HA       VAL  21  -2.345   2.753  -2.146
  165    HB   VAL  21           HB       VAL  21  -3.921   2.060  -3.911
  166   1HG1  VAL  21          HG11      VAL  21  -2.978   4.336  -3.830
  167   2HG1  VAL  21          HG13      VAL  21  -1.682   3.839  -4.911
  168   3HG1  VAL  21          HG12      VAL  21  -3.348   3.861  -5.487
  169   1HG2  VAL  21          HG21      VAL  21  -2.479   0.240  -4.947
  170   2HG2  VAL  21          HG22      VAL  21  -3.248   1.318  -6.095
  171   3HG2  VAL  21          HG23      VAL  21  -1.547   1.514  -5.730
  172    H    CYS  22           HN       CYS  22  -4.102   1.173  -1.710
  173    HA   CYS  22           HA       CYS  22  -2.825  -1.366  -0.761
  174   1HB   CYS  22           HB2      CYS  22  -4.132   0.184   0.781
  175   2HB   CYS  22           HB1      CYS  22  -5.584  -0.260  -0.076
  176    H    LEU  23           HN       LEU  23  -3.326  -3.310  -1.852
  177    HA   LEU  23           HA       LEU  23  -5.517  -3.236  -3.908
  178   1HB   LEU  23           HB1      LEU  23  -3.220  -5.198  -3.512
  179   2HB   LEU  23           HB2      LEU  23  -4.302  -5.139  -4.906
  180    HG   LEU  23           HG       LEU  23  -2.456  -2.818  -4.194
  181   1HD1  LEU  23          HD13      LEU  23  -1.081  -4.853  -4.547
  182   2HD1  LEU  23          HD11      LEU  23  -1.899  -5.135  -6.078
  183   3HD1  LEU  23          HD12      LEU  23  -0.876  -3.718  -5.872
  184   1HD2  LEU  23          HD22      LEU  23  -3.975  -3.601  -6.710
  185   2HD2  LEU  23          HD23      LEU  23  -4.134  -2.115  -5.781
  186   3HD2  LEU  23          HD21      LEU  23  -2.697  -2.400  -6.715
  187    H    GLU  24           HN       GLU  24  -6.417  -5.482  -4.248
  188    HA   GLU  24           HA       GLU  24  -7.937  -6.041  -1.862
  189   1HB   GLU  24           HB2      GLU  24  -8.766  -6.493  -4.297
  190   2HB   GLU  24           HB1      GLU  24  -7.828  -7.999  -4.262
  191   1HG   GLU  24           HG2      GLU  24 -10.070  -8.533  -3.618
  192   2HG   GLU  24           HG1      GLU  24  -9.101  -8.619  -2.155
  193    H    HIS  25           HN       HIS  25  -5.133  -7.847  -3.121
  194    HA   HIS  25           HA       HIS  25  -5.435 -10.050  -1.377
  195   1HB   HIS  25           HB2      HIS  25  -2.787  -8.789  -2.322
  196   2HB   HIS  25           HB1      HIS  25  -3.008 -10.425  -1.695
  197    HD1  HIS  25           HD1      HIS  25  -3.645 -12.082  -3.367
  198    HD2  HIS  25           HD2      HIS  25  -4.609  -8.369  -4.749
  199    HE1  HIS  25           HE1      HIS  25  -4.897 -12.434  -5.458
  200    H    GLY  26           HN       GLY  26  -5.110  -6.891  -0.531
  201   1HA   GLY  26           HA1      GLY  26  -5.055  -5.983   1.610
  202   2HA   GLY  26           HA2      GLY  26  -4.665  -7.547   2.283
  203    OH   TYR  27           OH       TYR  27  -0.048 -11.732   3.011
  204    H    TYR  27           HN       TYR  27  -2.629  -6.102  -0.210
  205    HA   TYR  27           HA       TYR  27  -0.597  -5.300   1.858
  206   1HB   TYR  27           HB2      TYR  27  -0.124  -6.919  -0.680
  207   2HB   TYR  27           HB1      TYR  27   1.169  -6.249   0.275
  208    HD1  TYR  27           HD1      TYR  27  -1.793  -8.497   0.336
  209    HD2  TYR  27           HD2      TYR  27   1.862  -7.657   2.477
  210    HE1  TYR  27           HE1      TYR  27  -1.854 -10.733   1.354
  211    HE2  TYR  27           HE2      TYR  27   1.823  -9.911   3.387
  212    HH   TYR  27           HH       TYR  27  -0.938 -11.895   3.328
  213    H    CYS  28           HN       CYS  28   0.865  -3.636   1.109
  214    HA   CYS  28           HA       CYS  28  -0.426  -1.760  -0.676
  215   1HB   CYS  28           HB1      CYS  28   2.496  -1.783   0.309
  216   2HB   CYS  28           HB2      CYS  28   1.743  -0.425  -0.438
  217    H    GLY  29           HN       GLY  29   0.207  -1.211  -2.957
  218   1HA   GLY  29           HA2      GLY  29   2.540  -2.282  -4.222
  219   2HA   GLY  29           HA1      GLY  29   1.237  -3.437  -4.468
   
 Raw file had 219 H/Q atoms
  Start of MODEL    5
    1    NH1  ARG   1           NH1      ARG   1   2.812   3.155 -12.790
    2    NH2  ARG   1           NH2      ARG   1   3.481   3.976 -14.816
    3   1H    ARG   1           HT2      ARG   1   4.445   8.482  -7.743
    4   2H    ARG   1           HT3      ARG   1   5.308   9.309  -8.941
    5   3H    ARG   1           HT1      ARG   1   3.679   8.892  -9.202
    6    HA   ARG   1           HA       ARG   1   4.144   6.631  -9.338
    7   1HB   ARG   1           HB1      ARG   1   4.883   8.074 -11.356
    8   2HB   ARG   1           HB2      ARG   1   6.516   7.946 -10.745
    9   1HG   ARG   1           HG1      ARG   1   6.277   6.239 -12.386
   10   2HG   ARG   1           HG2      ARG   1   6.276   5.431 -10.834
   11   1HD   ARG   1           HD2      ARG   1   3.937   4.934 -11.000
   12   2HD   ARG   1           HD1      ARG   1   3.670   6.203 -12.199
   13    HE   ARG   1           HE       ARG   1   5.535   4.287 -13.231
   14   1HH1  ARG   1          HH11      ARG   1   2.972   3.076 -11.805
   15   2HH1  ARG   1          HH12      ARG   1   2.038   2.684 -13.212
   16   1HH2  ARG   1          HH21      ARG   1   4.139   4.511 -15.347
   17   2HH2  ARG   1          HH22      ARG   1   2.726   3.512 -15.279
   18    H    VAL   2           HN       VAL   2   6.477   8.451  -7.616
   19    HA   VAL   2           HA       VAL   2   8.435   6.313  -7.338
   20    HB   VAL   2           HB       VAL   2   8.783   8.872  -6.846
   21   1HG1  VAL   2          HG12      VAL   2   6.942   9.145  -5.167
   22   2HG1  VAL   2          HG11      VAL   2   7.836   8.079  -4.082
   23   3HG1  VAL   2          HG13      VAL   2   8.515   9.616  -4.573
   24   1HG2  VAL   2          HG21      VAL   2  10.495   7.152  -6.437
   25   2HG2  VAL   2          HG22      VAL   2  10.552   8.444  -5.251
   26   3HG2  VAL   2          HG23      VAL   2   9.837   6.890  -4.825
   27    H    CYS   3           HN       CYS   3   7.683   4.413  -6.676
   28    HA   CYS   3           HA       CYS   3   6.493   4.195  -3.942
   29   1HB   CYS   3           HB1      CYS   3   4.543   4.123  -5.556
   30   2HB   CYS   3           HB2      CYS   3   5.388   2.944  -6.478
   31    HA   PRO   4           HA       PRO   4   9.675   0.921  -4.664
   32   1HB   PRO   4           HB2      PRO   4  10.039   1.358  -1.699
   33   2HB   PRO   4           HB1      PRO   4  11.264   1.213  -2.957
   34   1HG   PRO   4           HG1      PRO   4  10.655   3.639  -1.838
   35   2HG   PRO   4           HG2      PRO   4  11.122   3.489  -3.527
   36   1HD   PRO   4           HD2      PRO   4   8.345   3.920  -2.401
   37   2HD   PRO   4           HD1      PRO   4   9.022   4.471  -3.937
   38    NH1  ARG   5           NH2      ARG   5   8.541  -3.494  -8.795
   39    NH2  ARG   5           NH1      ARG   5   6.651  -2.218  -8.953
   40    H    ARG   5           HN       ARG   5   9.334  -1.272  -4.237
   41    HA   ARG   5           HA       ARG   5   6.693  -1.944  -3.032
   42   1HB   ARG   5           HB1      ARG   5   8.757  -3.933  -4.161
   43   2HB   ARG   5           HB2      ARG   5   7.115  -4.293  -3.723
   44   1HG   ARG   5           HG1      ARG   5   6.291  -2.735  -5.476
   45   2HG   ARG   5           HG2      ARG   5   7.944  -2.459  -5.997
   46   1HD   ARG   5           HD1      ARG   5   8.231  -4.839  -6.526
   47   2HD   ARG   5           HD2      ARG   5   6.613  -5.183  -5.922
   48    HE   ARG   5           HE       ARG   5   5.831  -4.525  -8.031
   49   1HH1  ARG   5          HH21      ARG   5   9.001  -4.298  -8.420
   50   2HH1  ARG   5          HH22      ARG   5   9.035  -2.870  -9.399
   51   1HH2  ARG   5          HH11      ARG   5   5.695  -2.070  -8.700
   52   2HH2  ARG   5          HH12      ARG   5   7.118  -1.563  -9.549
   53    H    ILE   6           HN       ILE   6   6.524  -2.269  -0.810
   54    HA   ILE   6           HA       ILE   6   8.795  -3.614   0.613
   55    HB   ILE   6           HB       ILE   6   7.110  -1.314   1.698
   56   1HG1  ILE   6          HG12      ILE   6   9.862  -1.212   0.428
   57   2HG1  ILE   6          HG11      ILE   6   8.416  -0.369  -0.085
   58   1HG2  ILE   6          HG21      ILE   6   8.262  -2.983   3.315
   59   2HG2  ILE   6          HG22      ILE   6   9.794  -2.350   2.732
   60   3HG2  ILE   6          HG23      ILE   6   8.651  -1.297   3.558
   61   1HD1  ILE   6          HD12      ILE   6   8.464   0.789   2.235
   62   2HD1  ILE   6          HD11      ILE   6  10.117   0.198   2.357
   63   3HD1  ILE   6          HD13      ILE   6   9.671   1.297   1.060
   64    H    LEU   7           HN       LEU   7   7.973  -5.505   1.034
   65    HA   LEU   7           HA       LEU   7   5.379  -6.377   1.203
   66   1HB   LEU   7           HB1      LEU   7   7.505  -7.729   1.412
   67   2HB   LEU   7           HB2      LEU   7   7.558  -7.324   3.106
   68    HG   LEU   7           HG       LEU   7   6.678  -9.585   2.654
   69   1HD1  LEU   7          HD21      LEU   7   5.984  -8.179   4.707
   70   2HD1  LEU   7          HD22      LEU   7   4.417  -8.022   3.932
   71   3HD1  LEU   7          HD23      LEU   7   5.034  -9.604   4.342
   72   1HD2  LEU   7          HD13      LEU   7   5.410  -8.892   0.526
   73   2HD2  LEU   7          HD12      LEU   7   4.611 -10.042   1.587
   74   3HD2  LEU   7          HD11      LEU   7   4.116  -8.369   1.595
   75    H    MET   8           HN       MET   8   3.851  -4.976   2.281
   76    HA   MET   8           HA       MET   8   3.887  -5.255   5.221
   77   1HB   MET   8           HB2      MET   8   4.330  -3.020   5.746
   78   2HB   MET   8           HB1      MET   8   4.944  -2.915   4.135
   79   1HG   MET   8           HG1      MET   8   2.595  -2.232   3.410
   80   2HG   MET   8           HG2      MET   8   2.222  -2.077   5.101
   81   1HE   MET   8           HE1      MET   8   3.515  -0.781   6.717
   82   2HE   MET   8           HE3      MET   8   5.178  -0.789   6.138
   83   3HE   MET   8           HE2      MET   8   4.343   0.743   6.397
   84    H    GLU   9           HN       GLU   9   1.782  -5.226   6.137
   85    HA   GLU   9           HA       GLU   9  -0.356  -5.791   4.167
   86   1HB   GLU   9           HB2      GLU   9  -0.463  -5.667   7.245
   87   2HB   GLU   9           HB1      GLU   9  -1.820  -6.095   6.222
   88   1HG   GLU   9           HG2      GLU   9  -0.587  -8.066   5.355
   89   2HG   GLU   9           HG1      GLU   9   0.770  -7.683   6.402
   90    H    CYS  10           HN       CYS  10  -2.406  -4.466   4.137
   91    HA   CYS  10           HA       CYS  10  -2.177  -1.759   5.404
   92   1HB   CYS  10           HB1      CYS  10  -2.666  -0.756   3.220
   93   2HB   CYS  10           HB2      CYS  10  -1.169  -1.666   3.166
   94    H    LYS  11           HN       LYS  11  -4.133  -0.890   5.968
   95    HA   LYS  11           HA       LYS  11  -6.595  -2.536   5.481
   96   1HB   LYS  11           HB2      LYS  11  -5.970  -0.256   7.410
   97   2HB   LYS  11           HB1      LYS  11  -7.538  -1.022   7.292
   98   1HG   LYS  11           HG2      LYS  11  -6.721  -3.137   8.045
   99   2HG   LYS  11           HG1      LYS  11  -5.046  -2.673   7.860
  100   1HD   LYS  11           HD1      LYS  11  -6.976  -1.413   9.839
  101   2HD   LYS  11           HD2      LYS  11  -5.813  -2.660  10.231
  102   1HE   LYS  11           HE1      LYS  11  -4.051  -0.930   9.180
  103   2HE   LYS  11           HE2      LYS  11  -5.284   0.238   9.634
  104   1HZ   LYS  11           HZ2      LYS  11  -5.235  -1.110  11.847
  105   2HZ   LYS  11           HZ1      LYS  11  -3.672  -1.513  11.317
  106   3HZ   LYS  11           HZ3      LYS  11  -4.102   0.117  11.530
  107    H    LYS  12           HN       LYS  12  -5.076   0.425   4.623
  108    HA   LYS  12           HA       LYS  12  -7.136   1.035   2.666
  109   1HB   LYS  12           HB2      LYS  12  -7.559   3.370   3.663
  110   2HB   LYS  12           HB1      LYS  12  -8.294   2.024   4.509
  111   1HG   LYS  12           HG1      LYS  12  -6.466   2.022   6.163
  112   2HG   LYS  12           HG2      LYS  12  -5.651   3.296   5.280
  113   1HD   LYS  12           HD1      LYS  12  -6.765   4.432   7.058
  114   2HD   LYS  12           HD2      LYS  12  -7.802   4.712   5.675
  115   1HE   LYS  12           HE1      LYS  12  -9.040   4.074   7.747
  116   2HE   LYS  12           HE2      LYS  12  -9.350   2.990   6.408
  117   1HZ   LYS  12           HZ3      LYS  12  -7.211   2.394   8.340
  118   2HZ   LYS  12           HZ2      LYS  12  -8.828   2.023   8.708
  119   3HZ   LYS  12           HZ1      LYS  12  -8.083   1.327   7.349
  120    H    ASP  13           HN       ASP  13  -6.533   2.967   1.344
  121    HA   ASP  13           HA       ASP  13  -3.865   2.850   0.545
  122   1HB   ASP  13           HB2      ASP  13  -5.810   5.163   0.218
  123   2HB   ASP  13           HB1      ASP  13  -4.293   4.972  -0.649
  124    H    SER  14           HN       SER  14  -5.145   5.099   2.985
  125    HA   SER  14           HA       SER  14  -2.772   6.629   3.205
  126   1HB   SER  14           HB1      SER  14  -3.533   7.143   5.568
  127   2HB   SER  14           HB2      SER  14  -4.827   7.328   4.376
  128    HG   SER  14           HG       SER  14  -4.267   4.975   5.884
  129    H    ASP  15           HN       ASP  15  -3.467   3.486   4.685
  130    HA   ASP  15           HA       ASP  15  -1.329   3.440   6.520
  131   1HB   ASP  15           HB2      ASP  15  -3.089   1.623   6.354
  132   2HB   ASP  15           HB1      ASP  15  -2.317   1.057   4.877
  133    H    CYS  16           HN       CYS  16  -1.226   3.118   3.061
  134    HA   CYS  16           HA       CYS  16   1.570   2.110   3.094
  135   1HB   CYS  16           HB2      CYS  16  -0.149   2.971   0.736
  136   2HB   CYS  16           HB1      CYS  16   1.366   2.101   0.684
  137    H    LEU  17           HN       LEU  17   3.285   3.252   2.004
  138    HA   LEU  17           HA       LEU  17   3.178   6.241   2.417
  139   1HB   LEU  17           HB1      LEU  17   5.361   4.120   2.285
  140   2HB   LEU  17           HB2      LEU  17   5.775   5.815   2.216
  141    HG   LEU  17           HG       LEU  17   4.862   6.229   4.417
  142   1HD1  LEU  17          HD23      LEU  17   4.013   3.313   4.276
  143   2HD1  LEU  17          HD21      LEU  17   4.174   4.165   5.807
  144   3HD1  LEU  17          HD22      LEU  17   3.014   4.721   4.618
  145   1HD2  LEU  17          HD13      LEU  17   7.189   5.456   4.184
  146   2HD2  LEU  17          HD12      LEU  17   6.487   4.875   5.692
  147   3HD2  LEU  17          HD11      LEU  17   6.659   3.783   4.321
  148    H    ALA  18           HN       ALA  18   4.401   7.503   0.933
  149    HA   ALA  18           HA       ALA  18   4.767   8.327  -1.168
  150   1HB   ALA  18           HB3      ALA  18   6.477   6.446  -0.960
  151   2HB   ALA  18           HB1      ALA  18   5.410   5.434  -1.911
  152   3HB   ALA  18           HB2      ALA  18   6.117   6.897  -2.596
  153    H    GLU  19           HN       GLU  19   4.152   7.085  -3.822
  154    HA   GLU  19           HA       GLU  19   1.244   7.580  -3.716
  155   1HB   GLU  19           HB2      GLU  19   3.295   7.117  -5.919
  156   2HB   GLU  19           HB1      GLU  19   1.575   7.224  -6.272
  157   1HG   GLU  19           HG1      GLU  19   2.649   9.399  -6.586
  158   2HG   GLU  19           HG2      GLU  19   1.480   9.463  -5.276
  159    H    CYS  20           HN       CYS  20   2.524   5.055  -2.543
  160    HA   CYS  20           HA       CYS  20   1.695   2.907  -4.340
  161   1HB   CYS  20           HB1      CYS  20   2.270   2.903  -1.337
  162   2HB   CYS  20           HB2      CYS  20   2.148   1.477  -2.324
  163    H    VAL  21           HN       VAL  21  -0.151   1.296  -3.495
  164    HA   VAL  21           HA       VAL  21  -2.330   2.717  -2.050
  165    HB   VAL  21           HB       VAL  21  -3.978   2.003  -3.763
  166   1HG1  VAL  21          HG12      VAL  21  -3.061   4.285  -3.703
  167   2HG1  VAL  21          HG11      VAL  21  -1.774   3.804  -4.807
  168   3HG1  VAL  21          HG13      VAL  21  -3.447   3.806  -5.359
  169   1HG2  VAL  21          HG22      VAL  21  -2.618   0.191  -4.850
  170   2HG2  VAL  21          HG23      VAL  21  -3.313   1.331  -5.987
  171   3HG2  VAL  21          HG21      VAL  21  -1.615   1.441  -5.594
  172    H    CYS  22           HN       CYS  22  -4.096   1.144  -1.580
  173    HA   CYS  22           HA       CYS  22  -2.819  -1.415  -0.681
  174   1HB   CYS  22           HB2      CYS  22  -4.066   0.149   0.896
  175   2HB   CYS  22           HB1      CYS  22  -5.548  -0.296   0.085
  176    H    LEU  23           HN       LEU  23  -3.241  -3.274  -1.920
  177    HA   LEU  23           HA       LEU  23  -5.517  -3.211  -3.857
  178   1HB   LEU  23           HB1      LEU  23  -3.248  -5.217  -3.469
  179   2HB   LEU  23           HB2      LEU  23  -4.387  -5.201  -4.810
  180    HG   LEU  23           HG       LEU  23  -2.626  -2.758  -4.331
  181   1HD1  LEU  23          HD13      LEU  23  -1.071  -4.690  -4.356
  182   2HD1  LEU  23          HD11      LEU  23  -1.777  -5.229  -5.876
  183   3HD1  LEU  23          HD12      LEU  23  -0.895  -3.707  -5.800
  184   1HD2  LEU  23          HD21      LEU  23  -3.800  -4.024  -6.837
  185   2HD2  LEU  23          HD23      LEU  23  -4.340  -2.532  -6.078
  186   3HD2  LEU  23          HD22      LEU  23  -2.768  -2.602  -6.833
  187    H    GLU  24           HN       GLU  24  -6.503  -5.432  -4.134
  188    HA   GLU  24           HA       GLU  24  -7.987  -5.900  -1.711
  189   1HB   GLU  24           HB2      GLU  24  -8.886  -6.346  -4.104
  190   2HB   GLU  24           HB1      GLU  24  -8.015  -7.891  -4.084
  191   1HG   GLU  24           HG2      GLU  24 -10.265  -8.316  -3.383
  192   2HG   GLU  24           HG1      GLU  24  -9.262  -8.444  -1.947
  193    H    HIS  25           HN       HIS  25  -5.250  -7.844  -2.932
  194    HA   HIS  25           HA       HIS  25  -5.627  -9.980  -1.109
  195   1HB   HIS  25           HB2      HIS  25  -2.919  -8.857  -1.999
  196   2HB   HIS  25           HB1      HIS  25  -3.240 -10.489  -1.428
  197    HD1  HIS  25           HD1      HIS  25  -5.628 -11.262  -2.993
  198    HD2  HIS  25           HD2      HIS  25  -2.560  -9.300  -4.779
  199    HE1  HIS  25           HE1      HIS  25  -6.214 -11.132  -5.384
  200    H    GLY  26           HN       GLY  26  -5.181  -6.797  -0.358
  201   1HA   GLY  26           HA1      GLY  26  -5.051  -5.817   1.727
  202   2HA   GLY  26           HA2      GLY  26  -4.718  -7.365   2.473
  203    OH   TYR  27           OH       TYR  27  -0.207 -11.501   3.530
  204    H    TYR  27           HN       TYR  27  -2.691  -6.060  -0.112
  205    HA   TYR  27           HA       TYR  27  -0.583  -5.268   1.872
  206   1HB   TYR  27           HB2      TYR  27  -0.263  -7.012  -0.598
  207   2HB   TYR  27           HB1      TYR  27   1.098  -6.323   0.260
  208    HD1  TYR  27           HD2      TYR  27  -1.887  -8.514   0.539
  209    HD2  TYR  27           HD1      TYR  27   1.809  -7.554   2.566
  210    HE1  TYR  27           HE2      TYR  27  -1.980 -10.646   1.769
  211    HE2  TYR  27           HE1      TYR  27   1.718  -9.703   3.705
  212    HH   TYR  27           HH       TYR  27  -1.039 -11.529   4.008
  213    H    CYS  28           HN       CYS  28   0.887  -3.673   1.081
  214    HA   CYS  28           HA       CYS  28  -0.376  -1.809  -0.749
  215   1HB   CYS  28           HB1      CYS  28   2.514  -1.821   0.321
  216   2HB   CYS  28           HB2      CYS  28   1.789  -0.477  -0.475
  217    H    GLY  29           HN       GLY  29   0.295  -1.299  -3.019
  218   1HA   GLY  29           HA1      GLY  29   2.662  -2.411  -4.203
  219   2HA   GLY  29           HA2      GLY  29   1.335  -3.531  -4.488
   
 Raw file had 219 H/Q atoms
  Start of MODEL    6
    1    NH1  ARG   1           NH1      ARG   1   6.820   3.570 -12.234
    2    NH2  ARG   1           NH2      ARG   1   5.413   1.773 -12.362
    3   1H    ARG   1           HT3      ARG   1   5.522   8.473  -9.828
    4   2H    ARG   1           HT2      ARG   1   3.938   8.601 -10.431
    5   3H    ARG   1           HT1      ARG   1   4.276   9.028  -8.822
    6    HA   ARG   1           HA       ARG   1   3.393   7.006  -8.483
    7   1HB   ARG   1           HB1      ARG   1   3.806   5.056 -10.024
    8   2HB   ARG   1           HB2      ARG   1   3.020   6.403 -10.833
    9   1HG   ARG   1           HG2      ARG   1   5.265   7.145 -11.686
   10   2HG   ARG   1           HG1      ARG   1   5.983   5.725 -10.938
   11   1HD   ARG   1           HD2      ARG   1   3.754   5.635 -13.001
   12   2HD   ARG   1           HD1      ARG   1   5.456   5.428 -13.384
   13    HE   ARG   1           HE       ARG   1   3.722   3.517 -11.901
   14   1HH1  ARG   1          HH11      ARG   1   6.938   4.561 -12.168
   15   2HH1  ARG   1          HH12      ARG   1   7.619   2.973 -12.278
   16   1HH2  ARG   1          HH21      ARG   1   4.480   1.418 -12.395
   17   2HH2  ARG   1          HH22      ARG   1   6.189   1.144 -12.402
   18    H    VAL   2           HN       VAL   2   6.029   8.253  -7.906
   19    HA   VAL   2           HA       VAL   2   7.978   6.151  -7.686
   20    HB   VAL   2           HB       VAL   2   8.434   8.709  -7.335
   21   1HG1  VAL   2          HG13      VAL   2   6.760   9.083  -5.500
   22   2HG1  VAL   2          HG11      VAL   2   7.752   8.058  -4.450
   23   3HG1  VAL   2          HG12      VAL   2   8.390   9.550  -5.079
   24   1HG2  VAL   2          HG23      VAL   2   9.609   6.695  -5.414
   25   2HG2  VAL   2          HG21      VAL   2  10.167   7.027  -7.048
   26   3HG2  VAL   2          HG22      VAL   2  10.317   8.256  -5.796
   27    H    CYS   3           HN       CYS   3   7.422   4.253  -6.752
   28    HA   CYS   3           HA       CYS   3   6.479   4.283  -3.915
   29   1HB   CYS   3           HB1      CYS   3   4.428   3.927  -5.356
   30   2HB   CYS   3           HB2      CYS   3   5.265   2.658  -6.176
   31    HA   PRO   4           HA       PRO   4   9.693   1.051  -4.356
   32   1HB   PRO   4           HB2      PRO   4   9.884   1.461  -1.362
   33   2HB   PRO   4           HB1      PRO   4  11.184   1.329  -2.538
   34   1HG   PRO   4           HG2      PRO   4  10.441   3.749  -1.458
   35   2HG   PRO   4           HG1      PRO   4  11.084   3.610  -3.087
   36   1HD   PRO   4           HD2      PRO   4   8.223   4.096  -2.252
   37   2HD   PRO   4           HD1      PRO   4   9.035   4.553  -3.763
   38    NH1  ARG   5           NH2      ARG   5   6.757  -6.779  -7.171
   39    NH2  ARG   5           NH1      ARG   5   8.707  -7.538  -6.250
   40    H    ARG   5           HN       ARG   5   9.369  -1.153  -3.887
   41    HA   ARG   5           HA       ARG   5   6.624  -1.790  -2.803
   42   1HB   ARG   5           HB1      ARG   5   7.281  -2.798  -5.058
   43   2HB   ARG   5           HB2      ARG   5   8.487  -3.771  -4.217
   44   1HG   ARG   5           HG1      ARG   5   6.787  -4.840  -2.880
   45   2HG   ARG   5           HG2      ARG   5   5.535  -3.798  -3.554
   46   1HD   ARG   5           HD2      ARG   5   5.656  -6.086  -4.620
   47   2HD   ARG   5           HD1      ARG   5   5.835  -4.752  -5.759
   48    HE   ARG   5           HE       ARG   5   8.439  -5.446  -4.925
   49   1HH1  ARG   5          HH21      ARG   5   5.999  -6.127  -7.153
   50   2HH1  ARG   5          HH22      ARG   5   6.796  -7.481  -7.882
   51   1HH2  ARG   5          HH11      ARG   5   9.410  -7.454  -5.543
   52   2HH2  ARG   5          HH12      ARG   5   8.782  -8.251  -6.946
   53    H    ILE   6           HN       ILE   6   6.595  -2.297  -0.593
   54    HA   ILE   6           HA       ILE   6   8.799  -4.034   0.477
   55    HB   ILE   6           HB       ILE   6   7.488  -1.694   1.956
   56   1HG1  ILE   6          HG12      ILE   6  10.200  -1.675   0.601
   57   2HG1  ILE   6          HG11      ILE   6   8.802  -0.753   0.095
   58   1HG2  ILE   6          HG22      ILE   6   8.578  -3.677   3.231
   59   2HG2  ILE   6          HG21      ILE   6  10.110  -3.130   2.570
   60   3HG2  ILE   6          HG23      ILE   6   9.175  -2.092   3.641
   61   1HD1  ILE   6          HD13      ILE   6   8.819   0.311   2.438
   62   2HD1  ILE   6          HD12      ILE   6  10.429  -0.380   2.622
   63   3HD1  ILE   6          HD11      ILE   6  10.118   0.782   1.354
   64    H    LEU   7           HN       LEU   7   7.669  -5.832   0.572
   65    HA   LEU   7           HA       LEU   7   5.118  -6.555   0.922
   66   1HB   LEU   7           HB2      LEU   7   7.193  -8.027   1.049
   67   2HB   LEU   7           HB1      LEU   7   7.261  -7.699   2.760
   68    HG   LEU   7           HG       LEU   7   6.287  -9.866   2.272
   69   1HD1  LEU   7          HD21      LEU   7   5.485  -8.447   4.268
   70   2HD1  LEU   7          HD22      LEU   7   3.988  -8.229   3.374
   71   3HD1  LEU   7          HD23      LEU   7   4.513  -9.831   3.832
   72   1HD2  LEU   7          HD13      LEU   7   5.206  -9.135   0.057
   73   2HD2  LEU   7          HD12      LEU   7   4.300 -10.267   1.042
   74   3HD2  LEU   7          HD11      LEU   7   3.843  -8.583   1.021
   75    H    MET   8           HN       MET   8   3.698  -5.104   2.113
   76    HA   MET   8           HA       MET   8   3.776  -5.459   5.040
   77   1HB   MET   8           HB2      MET   8   4.247  -3.241   5.621
   78   2HB   MET   8           HB1      MET   8   4.921  -3.130   4.029
   79   1HG   MET   8           HG2      MET   8   2.641  -2.307   3.238
   80   2HG   MET   8           HG1      MET   8   2.168  -2.261   4.909
   81   1HE   MET   8           HE1      MET   8   3.314  -1.046   6.679
   82   2HE   MET   8           HE3      MET   8   5.023  -1.035   6.246
   83   3HE   MET   8           HE2      MET   8   4.168   0.487   6.494
   84    H    GLU   9           HN       GLU   9   1.600  -5.417   5.963
   85    HA   GLU   9           HA       GLU   9  -0.521  -5.791   3.973
   86   1HB   GLU   9           HB2      GLU   9  -0.892  -5.505   7.022
   87   2HB   GLU   9           HB1      GLU   9  -1.914  -6.383   5.890
   88   1HG   GLU   9           HG2      GLU   9  -0.676  -8.077   7.008
   89   2HG   GLU   9           HG1      GLU   9   0.121  -7.914   5.451
   90    H    CYS  10           HN       CYS  10  -2.608  -4.449   4.104
   91    HA   CYS  10           HA       CYS  10  -2.226  -1.703   5.228
   92   1HB   CYS  10           HB1      CYS  10  -2.807  -0.795   2.992
   93   2HB   CYS  10           HB2      CYS  10  -1.308  -1.686   2.976
   94    H    LYS  11           HN       LYS  11  -4.130  -1.007   6.112
   95    HA   LYS  11           HA       LYS  11  -6.669  -2.436   5.431
   96   1HB   LYS  11           HB1      LYS  11  -7.379  -1.981   7.619
   97   2HB   LYS  11           HB2      LYS  11  -5.652  -2.046   7.854
   98   1HG   LYS  11           HG2      LYS  11  -5.591   0.469   7.753
   99   2HG   LYS  11           HG1      LYS  11  -7.338   0.464   7.587
  100   1HD   LYS  11           HD2      LYS  11  -6.800   0.828   9.908
  101   2HD   LYS  11           HD1      LYS  11  -7.497  -0.770   9.755
  102   1HE   LYS  11           HE1      LYS  11  -5.426  -1.830  10.222
  103   2HE   LYS  11           HE2      LYS  11  -4.475  -0.469   9.647
  104   1HZ   LYS  11           HZ2      LYS  11  -6.118  -0.490  12.111
  105   2HZ   LYS  11           HZ1      LYS  11  -4.430  -0.664  12.040
  106   3HZ   LYS  11           HZ3      LYS  11  -5.154   0.795  11.560
  107    H    LYS  12           HN       LYS  12  -5.011   0.319   4.631
  108    HA   LYS  12           HA       LYS  12  -7.228   1.351   3.091
  109   1HB   LYS  12           HB2      LYS  12  -7.293   3.607   4.165
  110   2HB   LYS  12           HB1      LYS  12  -7.873   2.331   5.223
  111   1HG   LYS  12           HG1      LYS  12  -5.512   2.262   6.213
  112   2HG   LYS  12           HG2      LYS  12  -5.169   3.722   5.312
  113   1HD   LYS  12           HD1      LYS  12  -7.052   4.860   6.488
  114   2HD   LYS  12           HD2      LYS  12  -7.369   3.378   7.379
  115   1HE   LYS  12           HE2      LYS  12  -4.763   4.930   7.430
  116   2HE   LYS  12           HE1      LYS  12  -5.972   4.929   8.710
  117   1HZ   LYS  12           HZ3      LYS  12  -5.344   2.276   8.059
  118   2HZ   LYS  12           HZ2      LYS  12  -3.892   3.123   8.301
  119   3HZ   LYS  12           HZ1      LYS  12  -5.072   3.100   9.521
  120    H    ASP  13           HN       ASP  13  -6.563   3.166   1.682
  121    HA   ASP  13           HA       ASP  13  -3.993   2.780   0.603
  122   1HB   ASP  13           HB2      ASP  13  -5.783   5.235   0.411
  123   2HB   ASP  13           HB1      ASP  13  -4.429   4.876  -0.646
  124    H    SER  14           HN       SER  14  -5.012   5.322   2.884
  125    HA   SER  14           HA       SER  14  -2.495   6.681   2.846
  126   1HB   SER  14           HB1      SER  14  -3.476   7.342   5.316
  127   2HB   SER  14           HB2      SER  14  -4.245   7.946   3.837
  128    HG   SER  14           HG       SER  14  -5.429   5.854   3.854
  129    H    ASP  15           HN       ASP  15  -3.029   3.570   3.754
  130    HA   ASP  15           HA       ASP  15  -1.227   3.522   6.106
  131   1HB   ASP  15           HB2      ASP  15  -3.175   1.894   5.806
  132   2HB   ASP  15           HB1      ASP  15  -2.276   1.140   4.493
  133    H    CYS  16           HN       CYS  16  -0.481   4.153   3.093
  134    HA   CYS  16           HA       CYS  16   2.180   2.791   3.290
  135   1HB   CYS  16           HB2      CYS  16   0.398   2.831   0.832
  136   2HB   CYS  16           HB1      CYS  16   1.976   2.068   0.996
  137    H    LEU  17           HN       LEU  17   3.352   4.732   3.484
  138    HA   LEU  17           HA       LEU  17   3.040   7.233   2.356
  139   1HB   LEU  17           HB2      LEU  17   5.346   7.548   2.880
  140   2HB   LEU  17           HB1      LEU  17   4.891   6.229   3.902
  141    HG   LEU  17           HG       LEU  17   6.453   6.051   1.304
  142   1HD1  LEU  17          HD22      LEU  17   7.693   6.777   3.359
  143   2HD1  LEU  17          HD21      LEU  17   7.210   5.275   4.137
  144   3HD1  LEU  17          HD23      LEU  17   8.241   5.231   2.715
  145   1HD2  LEU  17          HD13      LEU  17   5.511   3.797   3.096
  146   2HD2  LEU  17          HD11      LEU  17   4.970   4.095   1.444
  147   3HD2  LEU  17          HD12      LEU  17   6.637   3.634   1.757
  148    H    ALA  18           HN       ALA  18   4.306   8.346   0.684
  149    HA   ALA  18           HA       ALA  18   4.874   8.689  -1.510
  150   1HB   ALA  18           HB3      ALA  18   6.457   6.797  -1.009
  151   2HB   ALA  18           HB1      ALA  18   5.308   5.653  -1.636
  152   3HB   ALA  18           HB2      ALA  18   6.029   6.853  -2.690
  153    H    GLU  19           HN       GLU  19   4.096   7.184  -3.918
  154    HA   GLU  19           HA       GLU  19   1.175   7.718  -3.777
  155   1HB   GLU  19           HB1      GLU  19   3.234   7.179  -5.954
  156   2HB   GLU  19           HB2      GLU  19   1.518   7.156  -6.326
  157   1HG   GLU  19           HG2      GLU  19   2.427   9.354  -6.808
  158   2HG   GLU  19           HG1      GLU  19   1.323   9.467  -5.435
  159    H    CYS  20           HN       CYS  20   2.493   5.385  -2.396
  160    HA   CYS  20           HA       CYS  20   1.899   3.039  -4.017
  161   1HB   CYS  20           HB1      CYS  20   2.369   3.337  -1.013
  162   2HB   CYS  20           HB2      CYS  20   2.250   1.815  -1.825
  163    H    VAL  21           HN       VAL  21   0.062   1.379  -3.209
  164    HA   VAL  21           HA       VAL  21  -2.225   2.749  -1.919
  165    HB   VAL  21           HB       VAL  21  -3.762   2.071  -3.770
  166   1HG1  VAL  21          HG12      VAL  21  -2.791   4.376  -3.584
  167   2HG1  VAL  21          HG13      VAL  21  -1.547   3.899  -4.738
  168   3HG1  VAL  21          HG11      VAL  21  -3.236   3.932  -5.226
  169   1HG2  VAL  21          HG23      VAL  21  -2.262   0.303  -4.791
  170   2HG2  VAL  21          HG21      VAL  21  -2.956   1.423  -5.947
  171   3HG2  VAL  21          HG22      VAL  21  -1.284   1.604  -5.470
  172    H    CYS  22           HN       CYS  22  -4.022   1.131  -1.608
  173    HA   CYS  22           HA       CYS  22  -2.753  -1.400  -0.666
  174   1HB   CYS  22           HB2      CYS  22  -4.317   0.060   0.787
  175   2HB   CYS  22           HB1      CYS  22  -5.632  -0.496  -0.201
  176    H    LEU  23           HN       LEU  23  -3.747  -3.540  -1.208
  177    HA   LEU  23           HA       LEU  23  -5.311  -3.507  -3.782
  178   1HB   LEU  23           HB1      LEU  23  -3.240  -5.528  -2.805
  179   2HB   LEU  23           HB2      LEU  23  -3.992  -5.498  -4.402
  180    HG   LEU  23           HG       LEU  23  -2.228  -3.208  -3.423
  181   1HD1  LEU  23          HD12      LEU  23  -0.899  -5.291  -3.292
  182   2HD1  LEU  23          HD11      LEU  23  -1.337  -5.672  -4.953
  183   3HD1  LEU  23          HD13      LEU  23  -0.338  -4.265  -4.604
  184   1HD2  LEU  23          HD23      LEU  23  -3.086  -4.164  -6.181
  185   2HD2  LEU  23          HD22      LEU  23  -3.494  -2.631  -5.420
  186   3HD2  LEU  23          HD21      LEU  23  -1.856  -2.938  -5.922
  187    H    GLU  24           HN       GLU  24  -6.230  -5.755  -4.121
  188    HA   GLU  24           HA       GLU  24  -8.131  -6.131  -1.938
  189   1HB   GLU  24           HB2      GLU  24  -8.660  -6.609  -4.458
  190   2HB   GLU  24           HB1      GLU  24  -7.788  -8.144  -4.277
  191   1HG   GLU  24           HG1      GLU  24  -9.305  -8.788  -2.454
  192   2HG   GLU  24           HG2      GLU  24 -10.171  -7.262  -2.621
  193    H    HIS  25           HN       HIS  25  -5.298  -8.072  -2.938
  194    HA   HIS  25           HA       HIS  25  -5.850 -10.206  -1.114
  195   1HB   HIS  25           HB2      HIS  25  -3.118  -9.204  -2.056
  196   2HB   HIS  25           HB1      HIS  25  -3.491 -10.826  -1.452
  197    HD1  HIS  25           HD1      HIS  25  -4.920  -8.542  -4.021
  198    HD2  HIS  25           HD2      HIS  25  -4.135 -12.525  -3.641
  199    HE1  HIS  25           HE1      HIS  25  -5.892  -9.616  -6.007
  200    H    GLY  26           HN       GLY  26  -5.295  -7.043  -0.475
  201   1HA   GLY  26           HA2      GLY  26  -5.248  -6.062   1.667
  202   2HA   GLY  26           HA1      GLY  26  -4.709  -7.571   2.385
  203    OH   TYR  27           OH       TYR  27   0.407 -12.152   3.159
  204    H    TYR  27           HN       TYR  27  -2.646  -7.651   0.100
  205    HA   TYR  27           HA       TYR  27  -0.504  -6.334   1.616
  206   1HB   TYR  27           HB2      TYR  27  -0.555  -7.735  -1.099
  207   2HB   TYR  27           HB1      TYR  27   0.930  -7.031  -0.478
  208    HD1  TYR  27           HD2      TYR  27   1.291  -7.779   2.310
  209    HD2  TYR  27           HD1      TYR  27  -0.695 -10.108  -0.745
  210    HE1  TYR  27           HE2      TYR  27   1.321  -9.750   3.753
  211    HE2  TYR  27           HE1      TYR  27  -0.638 -12.063   0.732
  212    HH   TYR  27           HH       TYR  27   0.064 -12.902   2.666
  213    H    CYS  28           HN       CYS  28   0.864  -4.610   0.741
  214    HA   CYS  28           HA       CYS  28  -0.699  -2.652  -0.921
  215   1HB   CYS  28           HB1      CYS  28   0.506  -2.091   1.476
  216   2HB   CYS  28           HB2      CYS  28   1.862  -1.785   0.434
  217    H    GLY  29           HN       GLY  29   0.592  -1.279  -2.507
  218   1HA   GLY  29           HA2      GLY  29   3.108  -2.267  -3.517
  219   2HA   GLY  29           HA1      GLY  29   1.820  -3.076  -4.398
   
   
  No H/Q in entry =         219