*HEADER    PROTEASE                                18-APR-05   2BP4
*TITLE     ZINC-BINDING DOMAIN OF ALZHEIMER'S DISEASE AMYLOID BETA-
*TITLE    2 PEPTIDE IN TFE-WATER (80-20) SOLUTION
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: AMYLOID BETA A4 PROTEIN;
*COMPND   3 SYNONYM: APP, ABPP, ALZHEIMER'S DISEASE AMYLOID A4
*COMPND   4  PROTEIN, CEREBRAL VASCULAR AMYLOID PEPTIDE, CVAP,
*COMPND   5  PROTEASE, NEXIN-II, PN-II, APPI, PREA4;
*COMPND   6 CHAIN: A;
*COMPND   7 FRAGMENT: 16-MER FRAGMENT BETWEEN THE BETA AND ALPHA
*COMPND   8  SECRETASES CLEAVAGE SITES OF ALZHEIMER'S DISEASE AMYLOID
*COMPND   9  A4 PROTEIN, RESIDUES  579-594
*SOURCE    MOL_ID: 1;
*SOURCE   2 SYNTHETIC: YES;
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
*SOURCE   4 ORGANISM_COMMON: HUMAN;
*SOURCE   5 OTHER_DETAILS: SYNTHETIC
*KEYWDS    3D-STRUCTURE,HELIX, ALZHEIMER'S DISEASE, AMYLOID, AMYLOID
*KEYWDS   2 PEPTIDE, BETA-AMYLOID PROTEIN, GLYCOPROTEIN, ALTERNATIVE
*KEYWDS   3 SPLICING, APOPTOSIS, CELL ADHESION, COATED PITS,
*KEYWDS   4 GLYCOPROTEIN, NOTCH SIGNALING PATHWAY, PROTEASE INHIBITOR,
*KEYWDS   5 PROTEOGLYCAN, SERINE PROTEASE INHIBITOR, TRANSMEMBRANE
*EXPDTA    NMR, 20 STRUCTURES
*AUTHOR    S.ZIRAH,S.A.KOZIN,A.K.MAZUR,A.BLOND,M.CHEMINANT,
*AUTHOR   2 I.SEGALAS-MILAZZO,P.DEBEY,S.REBUFFAT,
*REVDAT   1   19-APR-05 2BP4    0




Distance constraints (unambigous)

assign (resid   2 and  name    HN)(resid   2 and  name    HA) 3.4 0.7 0.7
assign (resid   2 and  name    HN)(resid   2 and  name   HB#) 3.1 0.6 0.6
assign (resid   2 and  name    HA)(resid   2 and  name   HB#) 2.7 0.5 0.5


assign (resid   3 and  name    HN)(resid   3 and  name    HA) 3.3 0.7 0.7
assign (resid   3 and  name    HN)(resid   3 and  name   HB#) 2.9 0.6 0.6
assign (resid   3 and  name    HN)(resid   3 and  name   HG#) 3.9 0.8 0.8
assign (resid   3 and  name    HA)(resid   3 and  name   HB#) 2.7 0.5 0.5
assign (resid   3 and  name    HA)(resid   3 and  name   HG#) 3.2 0.6 0.6


assign (resid   4 and  name    HN)(resid   4 and  name    HA) 3.3 0.7 0.7 
assign (resid   4 and  name    HN)(resid   4 and  name   HB#) 2.9 0.6 0.6
assign (resid   4 and  name    HN)(resid   4 and  name   HD#) 4.0 0.8 0.8
assign (resid   4 and  name    HA)(resid   4 and  name   HB#) 2.7 0.5 0.5
assign (resid   4 and  name    HA)(resid   4 and  name   HD#) 3.3 0.7 0.7
assign (resid   4 and  name   HB#)(resid   4 and  name   HD#) 2.6 0.5 0.5
assign (resid   4 and  name   HB#)(resid   4 and  name   HE#) 3.8 0.8 0.8


assign (resid   5 and  name    HN)(resid   5 and  name    HA) 3.1 0.6 0.6
assign (resid   5 and  name    HN)(resid   5 and  name   HB#) 2.8 0.6 0.6
assign (resid   5 and  name    HN)(resid   5 and  name   HG1) 3.8 0.8 0.8
assign (resid   5 and  name    HN)(resid   5 and  name   HG2) 3.6 0.7 0.7
assign (resid   5 and  name    HA)(resid   5 and  name   HB#) 2.7 0.5 0.5
assign (resid   5 and  name    HA)(resid   5 and  name   HG1) 3.0 0.6 0.6
assign (resid   5 and  name    HA)(resid   5 and  name   HG2) 3.3 0.7 0.7
assign (resid   5 and  name   HB#)(resid   5 and  name   HG1) 2.5 0.5 0.5
assign (resid   5 and  name   HB#)(resid   5 and  name   HG2) 2.7 0.5 0.5
assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.0 0.6 0.6
assign (resid   5 and  name   HG1)(resid   5 and  name   HD#) 2.9 0.6 0.6
assign (resid   5 and  name   HG2)(resid   5 and  name   HD#) 3.0 0.6 0.6


assign (resid   6 and  name    HN)(resid   6 and  name    HA) 3.2 0.6 0.6
assign (resid   6 and  name    HN)(resid   6 and  name   HB#) 2.7 0.6 0.6
assign (resid   6 and  name    HN)(resid   6 and  name   HD2) 4.4 0.9 0.9
assign (resid   6 and  name   HB#)(resid   6 and  name   HD2) 3.5 0.7 0.7


assign (resid   7 and  name    HN)(resid   7 and  name    HA) 3.4 0.7 0.7
assign (resid   7 and  name    HN)(resid   7 and  name   HB#) 2.9 0.6 0.6
assign (resid   7 and  name    HA)(resid   7 and  name   HB#) 2.6 0.5 0.5


assign (resid   8 and  name    HN)(resid   8 and  name    HA) 3.2 0.6 0.6
assign (resid   8 and  name    HN)(resid   8 and  name   HB1) 3.0 0.6 0.6
assign (resid   8 and  name    HN)(resid   8 and  name   HB2) 3.3 0.7 0.7
assign (resid   8 and  name    HA)(resid   8 and  name   HB1) 3.4 0.7 0.7
assign (resid   8 and  name    HA)(resid   8 and  name   HB2) 3.0 0.6 0.6


assign (resid   9 and  name    HN)(resid   9 and  name   HA#) 2.5 0.5 0.5


assign (resid  10 and  name    HN)(resid  10 and  name    HA) 3.1 0.6 0.6 
assign (resid  10 and  name    HN)(resid  10 and  name   HB1) 3.0 0.6 0.6
assign (resid  10 and  name    HN)(resid  10 and  name   HB2) 3.0 0.6 0.6
assign (resid  10 and  name    HN)(resid  10 and  name   HD#) 3.6 0.7 0.7
assign (resid  10 and  name    HA)(resid  10 and  name   HB1) 2.7 0.5 0.5
assign (resid  10 and  name    HA)(resid  10 and  name   HD#) 3.0 0.6 0.6
assign (resid  10 and  name   HB1)(resid  10 and  name   HD#) 2.7 0.5 0.5
assign (resid  10 and  name   HB2)(resid  10 and  name   HD#) 2.6 0.5 0.5
assign (resid  10 and  name   HB1)(resid  10 and  name   HE#) 4.2 0.8 0.8
assign (resid  10 and  name   HB2)(resid  10 and  name   HE#) 4.3 0.9 0.9
assign (resid  10 and  name   HD#)(resid  10 and  name   HE#) 2.2 0.4 0.4


assign (resid  11 and  name    HN)(resid  11 and  name    HA) 3.2 0.6 0.6
assign (resid  11 and  name    HN)(resid  11 and  name   HB#) 2.8 0.6 0.6
assign (resid  11 and  name    HN)(resid  11 and  name   HG#) 3.2 0.6 0.6
assign (resid  11 and  name    HA)(resid  11 and  name   HB#) 2.7 0.5 0.5
assign (resid  11 and  name    HA)(resid  11 and  name   HG#) 3.1 0.6 0.6
assign (resid  11 and  name   HB#)(resid  11 and  name   HG#) 2.4 0.5 0.5


assign (resid  12 and  name    HN)(resid  12 and  name    HA) 3.2 0.6 0.6
assign (resid  12 and  name    HN)(resid  12 and  name    HB) 3.1 0.6 0.6
assign (resid  12 and  name    HN)(resid  12 and  name  HG1#) 3.6 0.7 0.7
assign (resid  12 and  name    HN)(resid  12 and  name  HG2#) 3.1 0.6 0.6
assign (resid  12 and  name    HA)(resid  12 and  name  HG1#) 2.9 0.6 0.6
assign (resid  12 and  name    HA)(resid  12 and  name  HG2#) 2.8 0.6 0.6
assign (resid  12 and  name    HB)(resid  12 and  name  HG1#) 2.5 0.5 0.5
assign (resid  12 and  name    HB)(resid  12 and  name  HG2#) 2.6 0.5 0.5


assign (resid  13 and  name    HN)(resid  13 and  name    HA) 3.2 0.6 0.6
assign (resid  13 and  name    HN)(resid  13 and  name   HB1) 3.5 0.7 0.7
assign (resid  13 and  name    HN)(resid  13 and  name   HB2) 2.9 0.6 0.6
assign (resid  13 and  name    HA)(resid  13 and  name   HB2) 2.9 0.6 0.6
assign (resid  13 and  name   HB1)(resid  13 and  name   HB2) 2.0 0.4 0.4
assign (resid  13 and  name   HB2)(resid  13 and  name   HD2) 3.4 0.7 0.7


assign (resid  14 and  name    HN)(resid  14 and  name   HB1) 3.1 0.6 0.6
assign (resid  14 and  name    HN)(resid  14 and  name   HD2) 4.6 0.9 0.9
assign (resid  14 and  name    HA)(resid  14 and  name   HD2) 3.6 0.7 0.7
assign (resid  14 and  name   HB1)(resid  14 and  name   HB2) 2.1 0.4 0.4
assign (resid  14 and  name   HB1)(resid  14 and  name   HD2) 3.6 0.7 0.7

assign (resid  15 and  name    HN)(resid  15 and  name   HB1) 3.8 0.8 0.8
assign (resid  15 and  name    HN)(resid  15 and  name   HB2) 3.2 0.6 0.6
assign (resid  15 and  name    HN)(resid  15 and  name   HG#) 3.7 0.7 0.7
assign (resid  15 and  name    HA)(resid  15 and  name   HB1) 3.0 0.6 0.6
assign (resid  15 and  name    HA)(resid  15 and  name   HB2) 2.9 0.6 0.6
assign (resid  15 and  name    HA)(resid  15 and  name   HG#) 3.4 0.7 0.7
assign (resid  15 and  name   HB1)(resid  15 and  name   HB2) 2.0 0.4 0.4
assign (resid  15 and  name   HB1)(resid  15 and  name   HG#) 2.6 0.5 0.5 

assign (resid  16 and  name    HN)(resid  16 and  name    HA) 3.5 0.7 0.7
assign (resid  16 and  name    HN)(resid  16 and  name   HB1) 4.1 0.8 0.8
assign (resid  16 and  name    HN)(resid  16 and  name   HB2) 3.4 0.7 0.7
assign (resid  16 and  name    HN)(resid  16 and  name   HG#) 4.0 0.8 0.8
assign (resid  16 and  name    HA)(resid  16 and  name   HB1) 3.0 0.6 0.6
assign (resid  16 and  name   HB1)(resid  16 and  name   HB2) 2.1 0.4 0.4
assign (resid  16 and  name   HB1)(resid  16 and  name   HG#) 2.8 0.6 0.6
assign (resid  16 and  name   HB2)(resid  16 and  name   HG#) 2.7 0.5 0.5
assign (resid  16 and  name   HG#)(resid  16 and  name   HD#) 2.2 0.5 0.5


assign (resid   1 and  name    HA)(resid   2 and  name    HN) 3.1 0.6 0.6
assign (resid   1 and  name   HB#)(resid   2 and  name    HN) 3.1 0.7 0.7

assign (resid   2 and  name    HN)(resid   3 and  name    HN) 3.7 0.7 0.7
assign (resid   2 and  name    HA)(resid   3 and  name    HN) 3.4 0.7 0.7
assign (resid   2 and  name   HB#)(resid   3 and  name    HN) 3.7 0.7 0.7

assign (resid   3 and  name    HN)(resid   4 and  name    HN) 3.6 0.7 0.7
assign (resid   3 and  name    HA)(resid   4 and  name    HN) 3.5 0.7 0.7
assign (resid   3 and  name   HG#)(resid   4 and  name    HN) 4.5 0.9 0.9

assign (resid   4 and  name    HN)(resid   5 and  name    HN) 3.7 0.7 0.7
assign (resid   4 and  name    HA)(resid   5 and  name    HN) 3.2 0.6 0.6
assign (resid   4 and  name   HD#)(resid   5 and  name    HN) 4.0 0.8 0.8
assign (resid   4 and  name   HD#)(resid   5 and  name   HB#) 3.7 0.7 0.7
assign (resid   4 and  name   HD#)(resid   5 and  name   HG1) 3.6 0.7 0.7
assign (resid   4 and  name   HD#)(resid   5 and  name   HG2) 3.8 0.8 0.8

assign (resid   5 and  name    HN)(resid   6 and  name    HN) 3.6 0.7 0.7
assign (resid   5 and  name    HA)(resid   6 and  name    HN) 3.1 0.6 0.6
assign (resid   5 and  name   HB#)(resid   6 and  name    HN) 3.2 0.6 0.6
assign (resid   5 and  name   HG1)(resid   6 and  name    HN) 4.5 0.9 0.9
assign (resid   5 and  name   HG2)(resid   6 and  name    HN) 4.7 0.9 0.9

assign (resid   6 and  name    HN)(resid   7 and  name    HN) 3.3 0.7 0.7
assign (resid   6 and  name    HA)(resid   7 and  name    HN) 3.2 0.6 0.6
assign (resid   6 and  name   HB#)(resid   7 and  name    HN) 3.1 0.7 0.7

assign (resid   7 and  name    HN)(resid   8 and  name    HN) 3.7 0.7 0.7
assign (resid   7 and  name    HA)(resid   8 and  name    HN) 3.2 0.6 0.6
assign (resid   7 and  name   HB#)(resid   8 and  name    HN) 3.3 0.7 0.7

assign (resid   8 and  name    HA)(resid   9 and  name    HN) 2.9 0.6 0.6
assign (resid   8 and  name   HB2)(resid   9 and  name    HN) 3.2 0.6 0.6

assign (resid   9 and  name    HN)(resid  10 and  name    HN) 3.7 0.7 0.7
assign (resid   9 and  name   HA#)(resid  10 and  name    HN) 3.2 0.6 0.6

assign (resid  10 and  name    HN)(resid  11 and  name    HN) 3.7 0.7 0.7
assign (resid  10 and  name   HB1)(resid  11 and  name    HN) 3.2 0.6 0.6
assign (resid  10 and  name   HB2)(resid  11 and  name    HN) 3.5 0.7 0.7
assign (resid  10 and  name   HD#)(resid  11 and  name    HN) 4.0 0.8 0.8 
assign (resid  10 and  name   HD#)(resid  11 and  name    HA) 3.4 0.7 0.7 
assign (resid  10 and  name   HD#)(resid  11 and  name   HB#) 4.2 0.8 0.8
assign (resid  10 and  name   HD#)(resid  11 and  name   HG#) 3.8 0.8 0.8
assign (resid  10 and  name   HE#)(resid  11 and  name   HG#) 4.8 1.0 1.0

assign (resid  11 and  name    HN)(resid  12 and  name    HN) 4.0 0.8 0.8 
assign (resid  11 and  name    HA)(resid  12 and  name    HN) 3.5 0.7 0.7
assign (resid  11 and  name   HB#)(resid  12 and  name    HN) 3.3 0.7 0.7

assign (resid  12 and  name    HN)(resid  13 and  name    HN) 3.6 0.7 0.7
assign (resid  12 and  name    HA)(resid  13 and  name    HN) 3.2 0.6 0.6
assign (resid  12 and  name  HG1#)(resid  13 and  name    HN) 3.9 0.8 0.8
assign (resid  12 and  name  HG2#)(resid  13 and  name    HN) 4.0 0.8 0.8

assign (resid  13 and  name    HN)(resid  14 and  name    HN) 3.4 0.7 0.7
assign (resid  13 and  name   HB2)(resid  14 and  name    HN) 4.1 0.8 0.8
assign (resid  13 and  name   HB2)(resid  14 and  name   HD2) 4.4 0.9 0.9

assign (resid  14 and  name    HN)(resid  15 and  name    HN) 3.4 0.7 0.7
assign (resid  14 and  name   HB1)(resid  15 and  name    HN) 3.9 0.8 0.8
assign (resid  14 and  name   HB2)(resid  15 and  name    HN) 4.1 0.8 0.8

assign (resid  15 and  name    HA)(resid  16 and  name    HN) 2.7 0.5 0.5
assign (resid  15 and  name   HB1)(resid  16 and  name    HN) 3.8 0.8 0.8


assign (resid   1 and  name    HA)(resid   3 and  name    HN) 4.9 1.0 1.0
assign (resid   2 and  name    HA)(resid   4 and  name    HN) 4.3 0.9 0.9
assign (resid   2 and  name    HA)(resid   5 and  name    HN) 4.2 0.8 0.8
assign (resid   2 and  name    HA)(resid   6 and  name    HN) 4.7 0.9 0.9
assign (resid   3 and  name    HA)(resid   6 and  name    HN) 4.3 0.9 0.9
assign (resid   3 and  name    HA)(resid   7 and  name    HN) 4.6 0.9 0.9
assign (resid   4 and  name    HA)(resid   6 and  name    HN) 4.4 0.9 0.9
assign (resid   4 and  name   HB#)(resid   6 and  name    HN) 4.1 0.8 0.8
assign (resid   4 and  name    HA)(resid   7 and  name    HN) 4.5 0.9 0.9
assign (resid   4 and  name    HA)(resid   7 and  name   HB#) 3.4 0.7 0.7
assign (resid   4 and  name    HA)(resid   8 and  name    HN) 4.6 0.9 0.9
assign (resid   5 and  name    HA)(resid   8 and  name    HN) 4.6 0.9 0.9 
assign (resid   6 and  name    HA)(resid   8 and  name    HN) 4.3 0.9 0.9
assign (resid   6 and  name    HA)(resid   9 and  name    HN) 5.2 1.0 1.0
assign (resid   8 and  name    HA)(resid  11 and  name   HB#) 3.2 0.6 0.6
assign (resid   8 and  name    HA)(resid  12 and  name    HN) 4.1 0.8 0.8 
assign (resid  10 and  name    HA)(resid  13 and  name    HN) 4.2 0.8 0.8
assign (resid  10 and  name   HD#)(resid  14 and  name   HE1) 3.8 0.8 0.8
assign (resid  10 and  name   HE#)(resid  14 and  name   HE1) 4.2 0.8 0.8
assign (resid  11 and  name    HA)(resid  14 and  name    HN) 4.2 0.8 0.8
assign (resid  12 and  name    HA)(resid  14 and  name    HN) 5.1 1.0 1.0


Distance constraints (ambigous)

assign (resid 4 and name HN or resid 13 and name HN )
 (resid 3 and name HB# or resid 12 and name HB)
 3.1 0.6 0.6
assign (resid 5 and name HN)
 (resid 4 and name HB# or resid 5 and name HD#)
 3.3 0.7 0.7
assign (resid 14 and name HN)
 (resid 13 and name HA or resid 14 and name HA)
 2.9 0.6 0.6
assign (resid 13 and name HA or resid 6 and name HA)
 (resid 13 and name HD2 or resid 6 and name HD2)
 3.7 0.7 0.7
assign (resid 15 and name HN)
 (resid 14 and name HA or resid 13 and name HA)
 3.1 0.6 0.6
assign (resid 14 and name HN)
 (resid 13 and name HB1 or resid 14 and name HB2)
 3.3 0.7 0.7
assign (resid 13 and name HB1 or resid 6 and name HB#)
 (resid 13 and name HD2 or resid 6 and name HD2)
 3.2 0.6 0.6
assign (resid 13 and name HA or resid 6 and name HA)
 (resid 13 and name HB1 or resid 6 and name HB#)
 2.9 0.6 0.6
assign (resid 10 and name HA)
 (resid 10 and name HB2 or resid 13 and name HB2)
 2.7 0.5 0.5
assign (resid 12 and name HA)
 (resid 12 and name HB or resid 15 and name HB2)
 2.8 0.6 0.6
assign (resid 3 and name HB# or resid 15 and name HB2)
 (resid 3 and name HG# or resid 15 and name HG#)
 2.3 0.5 0.5 
assign (resid 14 and name HD2)
 (resid 14 and name HB2 or resid 13 and name HB1)
 3.4 0.7 0.7



Angle constraints 
assign (resid   1 and name  C)
       (resid   2 and name  N)
       (resid   2 and name CA)
       (resid   2 and name  C)  1.0   -66.0  30.0  2
assign (resid   2 and name  C)
       (resid   3 and name  N)
       (resid   3 and name CA)
       (resid   3 and name  C)  1.0   -69.0  30.0  2
assign (resid   3 and name  C)
       (resid   4 and name  N)
       (resid   4 and name CA)
       (resid   4 and name  C)  1.0   -73.0  30.0  2
assign (resid   4 and name  C)
       (resid   5 and name  N)
       (resid   5 and name CA)
       (resid   5 and name  C)  1.0   -75.0  30.0  2
assign (resid   5 and name  C)
       (resid   6 and name  N)
       (resid   6 and name CA)
       (resid   6 and name  C)  1.0   -77.0  30.0  2
assign (resid   6 and name  C)
       (resid   7 and name  N)
       (resid   7 and name CA)
       (resid   7 and name  C)  1.0   -77.0  30.0  2
assign (resid   7 and name  C)
       (resid   8 and name  N)
       (resid   8 and name CA)
       (resid   8 and name  C)  1.0   -73.0  30.0  2
assign (resid   8 and name  C)
       (resid   9 and name  N)
       (resid   9 and name CA)
       (resid   9 and name  C)  1.0   -69.0  30.0  2
assign (resid   9 and name  C)
       (resid  10 and name  N)
       (resid  10 and name CA)
       (resid  10 and name  C)  1.0   -71.0  30.0  2
assign (resid  10 and name  C)
       (resid  11 and name  N)
       (resid  11 and name CA)
       (resid  11 and name  C)  1.0   -71.0  30.0  2
assign (resid  11 and name  C)
       (resid  12 and name  N)
       (resid  12 and name CA)
       (resid  12 and name  C)  1.0   -70.0  30.0  2
  Entry H atom name         Submitted Coord H atom name
    1    H1   ASP   1          3HN       ASP   1  -1.810   4.878 -11.558
    2    H2   ASP   1          2HN       ASP   1  -0.366   5.607 -11.914
    3    H3   ASP   1          1HN       ASP   1  -0.396   4.246 -10.971
    4    HA   ASP   1           HA       ASP   1  -0.007   6.143  -9.649
    5   1HB   ASP   1          1HB       ASP   1  -1.223   7.686 -11.227
    6   2HB   ASP   1          2HB       ASP   1  -2.731   6.859 -10.895
    7    H    ALA   2           H        ALA   2  -3.425   4.991 -10.169
    8    HA   ALA   2           HA       ALA   2  -4.024   5.010  -7.443
    9   1HB   ALA   2          2HB       ALA   2  -5.267   3.453  -9.747
   10   2HB   ALA   2          3HB       ALA   2  -6.020   3.726  -8.157
   11   3HB   ALA   2          1HB       ALA   2  -5.701   5.103  -9.239
   12    H    GLU   3           H        GLU   3  -2.689   2.497  -9.634
   13    HA   GLU   3           HA       GLU   3  -3.102   0.345  -7.975
   14   1HB   GLU   3          1HB       GLU   3  -2.397   0.263 -10.387
   15   2HB   GLU   3          2HB       GLU   3  -0.790   0.782  -9.917
   16   1HG   GLU   3          1HG       GLU   3  -0.504  -1.236  -8.515
   17   2HG   GLU   3          2HG       GLU   3  -2.150  -1.736  -8.848
   18    H    PHE   4           H        PHE   4  -0.354   2.680  -8.170
   19    HA   PHE   4           HA       PHE   4   1.287   1.296  -6.365
   20   1HB   PHE   4          1HB       PHE   4   2.229   2.969  -7.847
   21   2HB   PHE   4          2HB       PHE   4   0.986   4.138  -7.447
   22    HD1  PHE   4          1HD       PHE   4   4.104   2.573  -6.299
   23    HD2  PHE   4          2HD       PHE   4   1.187   5.553  -5.512
   24    HE1  PHE   4          1HE       PHE   4   5.633   3.623  -4.609
   25    HE2  PHE   4          2HE       PHE   4   2.716   6.604  -3.822
   26    HZ   PHE   4           HZ       PHE   4   4.921   5.626  -3.390
   27    H    ARG   5           H        ARG   5  -1.132   3.948  -5.973
   28    HA   ARG   5           HA       ARG   5  -0.525   4.487  -3.338
   29   1HB   ARG   5          1HB       ARG   5  -3.119   4.770  -4.928
   30   2HB   ARG   5          2HB       ARG   5  -2.950   5.384  -3.295
   31   1HG   ARG   5          1HG       ARG   5  -0.995   6.777  -4.033
   32   2HG   ARG   5          2HG       ARG   5  -1.195   6.178  -5.668
   33   1HD   ARG   5          1HD       ARG   5  -3.693   7.053  -5.388
   34   2HD   ARG   5          2HD       ARG   5  -3.014   8.023  -4.096
   35    HE   ARG   5           HE       ARG   5  -2.499   8.328  -6.977
   36   1HH1  ARG   5          1HH2      ARG   5  -1.587   9.239  -3.706
   37   2HH1  ARG   5          2HH2      ARG   5  -0.584  10.556  -4.214
   38   1HH2  ARG   5          2HH1      ARG   5  -1.082   9.998  -7.655
   39   2HH2  ARG   5          1HH1      ARG   5  -0.380  11.053  -6.474
   40    H    HIS   6           H        HIS   6  -2.729   2.098  -4.885
   41    HA   HIS   6           HA       HIS   6  -4.002   1.360  -2.477
   42   1HB   HIS   6          1HB       HIS   6  -3.820   0.098  -5.217
   43   2HB   HIS   6          2HB       HIS   6  -4.711  -0.644  -3.904
   44    HD2  HIS   6          2HD       HIS   6  -5.806   1.120  -6.799
   45    HE1  HIS   6          1HE       HIS   6  -8.033   3.104  -3.765
   46    HE2  HIS   6          2HE       HIS   6  -7.749   2.691  -6.303
   47    H    ASP   7           H        ASP   7  -1.215   0.085  -4.377
   48    HA   ASP   7           HA       ASP   7  -0.901  -2.233  -2.924
   49   1HB   ASP   7          1HB       ASP   7   0.247  -1.845  -5.054
   50   2HB   ASP   7          2HB       ASP   7   1.115  -0.475  -4.391
   51    H    SER   8           H        SER   8   0.617   1.059  -2.620
   52    HA   SER   8           HA       SER   8   2.294   0.394  -0.522
   53   1HB   SER   8          1HB       SER   8   2.500   2.427  -1.969
   54   2HB   SER   8          2HB       SER   8   1.076   3.106  -1.207
   55    HG   SER   8           HG       SER   8   2.344   2.786   0.890
   56    H    GLY   9           H        GLY   9  -1.110   1.511  -0.666
   57   1HA   GLY   9          2HA       GLY   9  -2.719   1.633   0.898
   58   2HA   GLY   9          1HA       GLY   9  -1.485   2.126   2.040
   59    H    TYR  10           H        TYR  10  -2.054  -0.961   0.198
   60    HA   TYR  10           HA       TYR  10  -2.990  -2.396   2.404
   61   1HB   TYR  10          1HB       TYR  10  -3.321  -3.138   0.088
   62   2HB   TYR  10          2HB       TYR  10  -1.612  -2.995  -0.271
   63    HD1  TYR  10          1HD       TYR  10  -0.045  -4.761   0.322
   64    HD2  TYR  10          2HD       TYR  10  -4.190  -5.081   1.335
   65    HE1  TYR  10          1HE       TYR  10   0.261  -7.235   0.824
   66    HE2  TYR  10          2HE       TYR  10  -3.870  -7.553   1.833
   67    HH   TYR  10           HH       TYR  10  -0.661  -9.054   1.524
   68    H    GLU  11           H        GLU  11   0.319  -2.037   0.986
   69    HA   GLU  11           HA       GLU  11   1.478  -4.015   2.518
   70   1HB   GLU  11          1HB       GLU  11   2.511  -1.587   1.048
   71   2HB   GLU  11          2HB       GLU  11   3.615  -2.497   2.059
   72   1HG   GLU  11          1HG       GLU  11   1.898  -3.732  -0.146
   73   2HG   GLU  11          2HG       GLU  11   3.574  -3.261  -0.352
   74    H    VAL  12           H        VAL  12   1.170  -0.448   3.089
   75    HA   VAL  12           HA       VAL  12   2.819  -0.576   5.409
   76    HB   VAL  12           HB       VAL  12   1.103   1.554   4.135
   77   1HG1  VAL  12          1HG1      VAL  12   2.817   1.727   6.631
   78   2HG1  VAL  12          2HG1      VAL  12   2.279   3.145   5.699
   79   3HG1  VAL  12          3HG1      VAL  12   1.080   2.080   6.471
   80   1HG2  VAL  12          1HG2      VAL  12   3.155   0.874   2.929
   81   2HG2  VAL  12          2HG2      VAL  12   3.237   2.554   3.512
   82   3HG2  VAL  12          3HG2      VAL  12   4.118   1.269   4.373
   83    H    HIS  13           H        HIS  13  -0.647  -0.798   4.675
   84    HA   HIS  13           HA       HIS  13  -1.620  -0.275   7.224
   85   1HB   HIS  13          1HB       HIS  13  -3.077  -0.333   5.320
   86   2HB   HIS  13          2HB       HIS  13  -2.656  -1.996   4.962
   87    HD2  HIS  13          2HD       HIS  13  -4.349  -0.206   8.113
   88    HE1  HIS  13          1HE       HIS  13  -6.246  -3.949   7.409
   89    HE2  HIS  13          2HE       HIS  13  -6.149  -1.832   8.893
   90    H    HIS  14           H        HIS  14  -0.070  -3.141   5.780
   91    HA   HIS  14           HA       HIS  14  -0.865  -4.810   7.978
   92   1HB   HIS  14          1HB       HIS  14   0.851  -5.239   5.526
   93   2HB   HIS  14          2HB       HIS  14   0.670  -6.461   6.769
   94    HD2  HIS  14          2HD       HIS  14  -2.498  -4.399   5.687
   95    HE1  HIS  14          1HE       HIS  14  -2.905  -8.357   4.178
   96    HE2  HIS  14          2HE       HIS  14  -4.061  -6.076   4.576
   97    H    GLN  15           H        GLN  15   2.336  -3.744   6.597
   98    HA   GLN  15           HA       GLN  15   3.506  -4.595   9.094
   99   1HB   GLN  15          1HB       GLN  15   5.624  -4.562   7.917
  100   2HB   GLN  15          2HB       GLN  15   4.447  -5.347   6.883
  101   1HG   GLN  15          1HG       GLN  15   4.095  -2.811   6.004
  102   2HG   GLN  15          2HG       GLN  15   5.742  -2.647   6.581
  103   1HE2  GLN  15          2HE2      GLN  15   3.630  -4.009   4.231
  104   2HE2  GLN  15          1HE2      GLN  15   4.817  -4.698   3.175
  105    H    LYS  16           H        LYS  16   4.435  -3.203  10.601
  106    HA   LYS  16           HA       LYS  16   4.907  -0.468  10.047
  107   1HB   LYS  16          1HB       LYS  16   3.032   0.455  11.391
  108   2HB   LYS  16          2HB       LYS  16   2.524  -0.266   9.877
  109   1HG   LYS  16          1HG       LYS  16   2.034  -2.421  11.178
  110   2HG   LYS  16          2HG       LYS  16   2.332  -1.521  12.652
  111   1HD   LYS  16          1HD       LYS  16   0.495   0.019  12.174
  112   2HD   LYS  16          2HD       LYS  16   0.288  -0.640  10.563
  113   1HE   LYS  16          1HE       LYS  16  -0.045  -2.326  13.086
  114   2HE   LYS  16          2HE       LYS  16  -1.378  -1.466  12.341
  115   1HZ   LYS  16          1HZ       LYS  16   0.300  -3.443  10.957
  116   2HZ   LYS  16          2HZ       LYS  16  -1.181  -3.746  11.575
  117   3HZ   LYS  16          3HZ       LYS  16  -1.013  -2.695  10.337

  No H/Q in entry =         117
  Start of MODEL    2
    1    H1   ASP   1          3HN       ASP   1  -1.526   2.731 -11.636
    2    H2   ASP   1          2HN       ASP   1  -0.324   3.775 -12.093
    3    H3   ASP   1          1HN       ASP   1  -0.228   2.989 -10.639
    4    HA   ASP   1           HA       ASP   1  -0.825   5.183 -10.227
    5   1HB   ASP   1          1HB       ASP   1  -3.052   4.408 -12.210
    6   2HB   ASP   1          2HB       ASP   1  -3.066   5.909 -11.305
    7    H    ALA   2           H        ALA   2  -3.700   3.072 -10.951
    8    HA   ALA   2           HA       ALA   2  -4.810   3.638  -8.402
    9   1HB   ALA   2          3HB       ALA   2  -5.508   1.611 -10.565
   10   2HB   ALA   2          1HB       ALA   2  -6.519   1.968  -9.144
   11   3HB   ALA   2          2HB       ALA   2  -6.210   3.234 -10.356
   12    H    GLU   3           H        GLU   3  -3.455   0.615  -9.918
   13    HA   GLU   3           HA       GLU   3  -3.968  -0.888  -7.645
   14   1HB   GLU   3          1HB       GLU   3  -1.919  -1.444  -9.835
   15   2HB   GLU   3          2HB       GLU   3  -2.615  -2.631  -8.750
   16   1HG   GLU   3          1HG       GLU   3  -4.032  -1.053 -10.934
   17   2HG   GLU   3          2HG       GLU   3  -3.843  -2.791 -10.821
   18    H    PHE   4           H        PHE   4  -1.149   1.039  -8.698
   19    HA   PHE   4           HA       PHE   4   0.749   0.071  -6.950
   20   1HB   PHE   4          1HB       PHE   4   1.231   1.698  -8.732
   21   2HB   PHE   4          2HB       PHE   4   0.050   2.828  -8.099
   22    HD1  PHE   4          1HD       PHE   4   0.676   4.469  -6.536
   23    HD2  PHE   4          2HD       PHE   4   3.329   1.261  -7.360
   24    HE1  PHE   4          1HE       PHE   4   2.482   5.629  -5.236
   25    HE2  PHE   4          2HE       PHE   4   5.135   2.421  -6.060
   26    HZ   PHE   4           HZ       PHE   4   4.690   4.591  -5.014
   27    H    ARG   5           H        ARG   5  -1.830   2.553  -6.445
   28    HA   ARG   5           HA       ARG   5  -0.848   3.266  -3.920
   29   1HB   ARG   5          1HB       ARG   5  -3.397   3.770  -5.477
   30   2HB   ARG   5          2HB       ARG   5  -3.361   4.191  -3.776
   31   1HG   ARG   5          1HG       ARG   5  -1.374   5.628  -4.139
   32   2HG   ARG   5          2HG       ARG   5  -1.308   5.153  -5.825
   33   1HD   ARG   5          1HD       ARG   5  -3.740   6.521  -4.582
   34   2HD   ARG   5          2HD       ARG   5  -2.442   7.406  -5.359
   35    HE   ARG   5           HE       ARG   5  -3.151   5.498  -7.251
   36   1HH1  ARG   5          2HH1      ARG   5  -4.894   7.990  -5.480
   37   2HH1  ARG   5          1HH1      ARG   5  -6.077   8.227  -6.723
   38   1HH2  ARG   5          1HH2      ARG   5  -4.710   5.812  -8.893
   39   2HH2  ARG   5          2HH2      ARG   5  -5.974   6.976  -8.675
   40    H    HIS   6           H        HIS   6  -3.229   0.901  -5.163
   41    HA   HIS   6           HA       HIS   6  -4.427   0.264  -2.730
   42   1HB   HIS   6          1HB       HIS   6  -3.970  -1.471  -5.173
   43   2HB   HIS   6          2HB       HIS   6  -5.082  -1.830  -3.867
   44    HD2  HIS   6          2HD       HIS   6  -6.106  -1.244  -7.018
   45    HE1  HIS   6          1HE       HIS   6  -7.782   2.268  -5.295
   46    HE2  HIS   6          2HE       HIS   6  -7.753   0.675  -7.334
   47    H    ASP   7           H        ASP   7  -1.577  -1.169  -4.455
   48    HA   ASP   7           HA       ASP   7  -1.113  -3.142  -2.596
   49   1HB   ASP   7          1HB       ASP   7   0.662  -1.642  -4.551
   50   2HB   ASP   7          2HB       ASP   7   1.349  -2.863  -3.500
   51    H    SER   8           H        SER   8   0.218   0.220  -2.962
   52    HA   SER   8           HA       SER   8   2.062   0.059  -0.930
   53   1HB   SER   8          1HB       SER   8   1.994   1.859  -2.637
   54   2HB   SER   8          2HB       SER   8   0.513   2.485  -1.941
   55    HG   SER   8           HG       SER   8   2.971   2.237  -0.436
   56    H    GLY   9           H        GLY   9  -1.429   0.938  -0.925
   57   1HA   GLY   9          2HA       GLY   9  -2.908   1.222   0.743
   58   2HA   GLY   9          1HA       GLY   9  -1.609   1.929   1.684
   59    H    TYR  10           H        TYR  10  -2.018  -1.428   0.360
   60    HA   TYR  10           HA       TYR  10  -2.724  -2.580   2.817
   61   1HB   TYR  10          1HB       TYR  10  -3.164  -3.832   0.821
   62   2HB   TYR  10          2HB       TYR  10  -1.642  -3.367   0.088
   63    HD1  TYR  10          1HD       TYR  10   0.052  -4.954  -0.064
   64    HD2  TYR  10          2HD       TYR  10  -2.934  -5.400   2.968
   65    HE1  TYR  10          1HE       TYR  10   1.049  -7.197   0.598
   66    HE2  TYR  10          2HE       TYR  10  -1.926  -7.641   3.620
   67    HH   TYR  10           HH       TYR  10   0.923  -8.904   1.906
   68    H    GLU  11           H        GLU  11   0.446  -2.149   1.136
   69    HA   GLU  11           HA       GLU  11   1.892  -3.773   2.822
   70   1HB   GLU  11          1HB       GLU  11   2.628  -1.392   1.091
   71   2HB   GLU  11          2HB       GLU  11   3.847  -2.214   2.046
   72   1HG   GLU  11          1HG       GLU  11   3.336  -4.360   0.935
   73   2HG   GLU  11          2HG       GLU  11   2.007  -3.627   0.058
   74    H    VAL  12           H        VAL  12   0.986  -0.301   3.068
   75    HA   VAL  12           HA       VAL  12   2.694   0.177   5.294
   76    HB   VAL  12           HB       VAL  12   0.466   1.677   3.932
   77   1HG1  VAL  12          1HG1      VAL  12   2.022   2.493   6.405
   78   2HG1  VAL  12          2HG1      VAL  12   1.114   3.630   5.380
   79   3HG1  VAL  12          3HG1      VAL  12   0.259   2.323   6.234
   80   1HG2  VAL  12          2HG2      VAL  12   2.675   1.488   2.800
   81   2HG2  VAL  12          3HG2      VAL  12   2.238   3.163   3.211
   82   3HG2  VAL  12          1HG2      VAL  12   3.428   2.286   4.202
   83    H    HIS  13           H        HIS  13  -0.807  -0.557   4.809
   84    HA   HIS  13           HA       HIS  13  -1.534  -0.019   7.446
   85   1HB   HIS  13          1HB       HIS  13  -3.071  -0.119   5.502
   86   2HB   HIS  13          2HB       HIS  13  -2.858  -1.857   5.432
   87    HD2  HIS  13          2HD       HIS  13  -3.190  -0.698   9.075
   88    HE1  HIS  13          1HE       HIS  13  -7.075  -1.928   7.847
   89    HE2  HIS  13          2HE       HIS  13  -5.545  -1.302   9.838
   90    H    HIS  14           H        HIS  14  -0.388  -2.996   5.783
   91    HA   HIS  14           HA       HIS  14  -0.562  -4.359   8.370
   92   1HB   HIS  14          1HB       HIS  14  -0.563  -5.582   5.597
   93   2HB   HIS  14          2HB       HIS  14  -0.731  -6.445   7.113
   94    HD2  HIS  14          2HD       HIS  14  -2.997  -3.988   8.199
   95    HE1  HIS  14          1HE       HIS  14  -5.360  -5.886   5.211
   96    HE2  HIS  14          2HE       HIS  14  -5.354  -4.369   7.308
   97    H    GLN  15           H        GLN  15   1.587  -2.575   7.826
   98    HA   GLN  15           HA       GLN  15   3.795  -3.891   6.786
   99   1HB   GLN  15          1HB       GLN  15   5.111  -2.155   7.952
  100   2HB   GLN  15          2HB       GLN  15   3.715  -1.454   7.158
  101   1HG   GLN  15          1HG       GLN  15   2.465  -1.573   9.363
  102   2HG   GLN  15          2HG       GLN  15   3.936  -2.143  10.126
  103   1HE2  GLN  15          2HE2      GLN  15   2.400   0.516   8.432
  104   2HE2  GLN  15          1HE2      GLN  15   3.418   1.788   9.020
  105    H    LYS  16           H        LYS  16   5.584  -4.974   7.847
  106    HA   LYS  16           HA       LYS  16   5.082  -5.770  10.610
  107   1HB   LYS  16          1HB       LYS  16   5.431  -7.641   8.263
  108   2HB   LYS  16          2HB       LYS  16   5.802  -8.131   9.903
  109   1HG   LYS  16          1HG       LYS  16   3.464  -7.453  10.594
  110   2HG   LYS  16          2HG       LYS  16   3.108  -7.078   8.919
  111   1HD   LYS  16          1HD       LYS  16   2.288  -9.308   9.278
  112   2HD   LYS  16          2HD       LYS  16   3.753  -9.486   8.334
  113   1HE   LYS  16          1HE       LYS  16   5.049 -10.004  10.390
  114   2HE   LYS  16          2HE       LYS  16   3.624  -9.747  11.377
  115   1HZ   LYS  16          3HZ       LYS  16   2.561 -11.559  10.210
  116   2HZ   LYS  16          1HZ       LYS  16   3.889 -11.799   9.290
  117   3HZ   LYS  16          2HZ       LYS  16   3.953 -12.063  10.901

  No H/Q in entry =         117
  Start of MODEL    3
    1    H1   ASP   1          3HN       ASP   1  -0.415   5.180  -9.962
    2    H2   ASP   1          2HN       ASP   1  -0.481   5.395 -11.603
    3    H3   ASP   1          1HN       ASP   1  -1.653   6.050 -10.635
    4    HA   ASP   1           HA       ASP   1  -2.552   4.198 -11.681
    5   1HB   ASP   1          1HB       ASP   1  -0.111   2.858 -10.362
    6   2HB   ASP   1          2HB       ASP   1  -1.354   1.977 -11.226
    7    H    ALA   2           H        ALA   2  -4.227   3.128 -10.618
    8    HA   ALA   2           HA       ALA   2  -4.518   3.801  -7.872
    9   1HB   ALA   2          1HB       ALA   2  -6.184   2.069  -9.743
   10   2HB   ALA   2          2HB       ALA   2  -6.701   2.652  -8.143
   11   3HB   ALA   2          3HB       ALA   2  -6.395   3.813  -9.457
   12    H    GLU   3           H        GLU   3  -3.687   0.860  -9.749
   13    HA   GLU   3           HA       GLU   3  -4.024  -0.967  -7.728
   14   1HB   GLU   3          1HB       GLU   3  -1.940  -1.004  -9.955
   15   2HB   GLU   3          2HB       GLU   3  -2.476  -2.399  -9.041
   16   1HG   GLU   3          1HG       GLU   3  -4.017  -2.666 -10.703
   17   2HG   GLU   3          2HG       GLU   3  -4.896  -1.379  -9.901
   18    H    PHE   4           H        PHE   4  -1.125   1.003  -8.640
   19    HA   PHE   4           HA       PHE   4   0.627  -0.110  -6.810
   20   1HB   PHE   4          1HB       PHE   4   1.339   1.386  -8.623
   21   2HB   PHE   4          2HB       PHE   4   0.245   2.649  -8.093
   22    HD1  PHE   4          1HD       PHE   4   3.407   0.920  -7.328
   23    HD2  PHE   4          2HD       PHE   4   0.880   4.196  -6.387
   24    HE1  PHE   4          1HE       PHE   4   5.260   1.967  -5.998
   25    HE2  PHE   4          2HE       PHE   4   2.733   5.243  -5.057
   26    HZ   PHE   4           HZ       PHE   4   4.901   4.116  -4.878
   27    H    ARG   5           H        ARG   5  -1.711   2.624  -6.481
   28    HA   ARG   5           HA       ARG   5  -0.759   3.430  -4.004
   29   1HB   ARG   5          1HB       ARG   5  -3.428   3.786  -5.434
   30   2HB   ARG   5          2HB       ARG   5  -3.147   4.487  -3.852
   31   1HG   ARG   5          1HG       ARG   5  -1.227   5.775  -4.705
   32   2HG   ARG   5          2HG       ARG   5  -1.341   4.983  -6.265
   33   1HD   ARG   5          1HD       ARG   5  -2.404   7.169  -6.454
   34   2HD   ARG   5          2HD       ARG   5  -3.661   5.951  -6.548
   35    HE   ARG   5           HE       ARG   5  -3.243   6.797  -3.805
   36   1HH1  ARG   5          2HH2      ARG   5  -4.744   7.777  -6.833
   37   2HH1  ARG   5          1HH2      ARG   5  -5.957   8.747  -6.065
   38   1HH2  ARG   5          2HH1      ARG   5  -4.844   8.073  -2.791
   39   2HH2  ARG   5          1HH1      ARG   5  -6.009   8.923  -3.751
   40    H    HIS   6           H        HIS   6  -3.224   1.043  -5.055
   41    HA   HIS   6           HA       HIS   6  -4.325   0.626  -2.503
   42   1HB   HIS   6          1HB       HIS   6  -4.315  -0.963  -5.070
   43   2HB   HIS   6          2HB       HIS   6  -5.093  -1.564  -3.620
   44    HD2  HIS   6          2HD       HIS   6  -6.320   0.009  -6.637
   45    HE1  HIS   6          1HE       HIS   6  -8.553   2.021  -3.624
   46    HE2  HIS   6          2HE       HIS   6  -8.310   1.526  -6.152
   47    H    ASP   7           H        ASP   7  -1.692  -0.973  -4.389
   48    HA   ASP   7           HA       ASP   7  -1.287  -3.045  -2.625
   49   1HB   ASP   7          1HB       ASP   7   0.546  -1.572  -4.556
   50   2HB   ASP   7          2HB       ASP   7   1.134  -2.927  -3.614
   51    H    SER   8           H        SER   8   0.262   0.232  -2.927
   52    HA   SER   8           HA       SER   8   2.093  -0.134  -0.887
   53   1HB   SER   8          1HB       SER   8   2.196   1.667  -2.615
   54   2HB   SER   8          2HB       SER   8   0.812   2.453  -1.879
   55    HG   SER   8           HG       SER   8   2.241   2.397   0.170
   56    H    GLY   9           H        GLY   9  -1.329   0.909  -0.925
   57   1HA   GLY   9          2HA       GLY   9  -2.809   1.288   0.722
   58   2HA   GLY   9          1HA       GLY   9  -1.496   1.955   1.672
   59    H    TYR  10           H        TYR  10  -2.051  -1.393   0.372
   60    HA   TYR  10           HA       TYR  10  -2.747  -2.516   2.844
   61   1HB   TYR  10          1HB       TYR  10  -3.242  -3.806   0.900
   62   2HB   TYR  10          2HB       TYR  10  -1.765  -3.319   0.092
   63    HD1  TYR  10          1HD       TYR  10  -0.017  -4.851  -0.104
   64    HD2  TYR  10          2HD       TYR  10  -2.924  -5.404   2.986
   65    HE1  TYR  10          1HE       TYR  10   1.042  -7.081   0.503
   66    HE2  TYR  10          2HE       TYR  10  -1.855  -7.632   3.582
   67    HH   TYR  10           HH       TYR  10   0.981  -8.809   1.788
   68    H    GLU  11           H        GLU  11   0.411  -2.155   1.127
   69    HA   GLU  11           HA       GLU  11   1.857  -3.785   2.803
   70   1HB   GLU  11          1HB       GLU  11   2.581  -1.419   1.054
   71   2HB   GLU  11          2HB       GLU  11   3.810  -2.202   2.026
   72   1HG   GLU  11          1HG       GLU  11   3.352  -4.372   0.952
   73   2HG   GLU  11          2HG       GLU  11   1.997  -3.693   0.072
   74    H    VAL  12           H        VAL  12   0.929  -0.328   3.086
   75    HA   VAL  12           HA       VAL  12   2.666   0.131   5.305
   76    HB   VAL  12           HB       VAL  12   0.481   1.667   3.919
   77   1HG1  VAL  12          3HG1      VAL  12   1.993   2.456   6.428
   78   2HG1  VAL  12          1HG1      VAL  12   1.121   3.608   5.388
   79   3HG1  VAL  12          2HG1      VAL  12   0.232   2.308   6.217
   80   1HG2  VAL  12          2HG2      VAL  12   2.718   1.451   2.839
   81   2HG2  VAL  12          3HG2      VAL  12   2.281   3.131   3.234
   82   3HG2  VAL  12          1HG2      VAL  12   3.441   2.249   4.257
   83    H    HIS  13           H        HIS  13  -0.813  -0.635   4.793
   84    HA   HIS  13           HA       HIS  13  -1.587  -0.079   7.417
   85   1HB   HIS  13          1HB       HIS  13  -3.087  -0.233   5.436
   86   2HB   HIS  13          2HB       HIS  13  -2.857  -1.970   5.416
   87    HD2  HIS  13          2HD       HIS  13  -3.264  -0.684   9.016
   88    HE1  HIS  13          1HE       HIS  13  -7.103  -2.038   7.773
   89    HE2  HIS  13          2HE       HIS  13  -5.620  -1.305   9.763
   90    H    HIS  14           H        HIS  14  -0.390  -3.058   5.786
   91    HA   HIS  14           HA       HIS  14  -0.573  -4.402   8.382
   92   1HB   HIS  14          1HB       HIS  14  -0.513  -5.612   5.603
   93   2HB   HIS  14          2HB       HIS  14  -0.630  -6.503   7.108
   94    HD2  HIS  14          2HD       HIS  14  -2.984  -4.106   8.206
   95    HE1  HIS  14          1HE       HIS  14  -5.300  -6.159   5.286
   96    HE2  HIS  14          2HE       HIS  14  -5.333  -4.603   7.354
   97    H    GLN  15           H        GLN  15   1.545  -2.584   7.919
   98    HA   GLN  15           HA       GLN  15   3.746  -3.809   6.736
   99   1HB   GLN  15          1HB       GLN  15   5.050  -2.004   7.813
  100   2HB   GLN  15          2HB       GLN  15   3.586  -1.374   7.085
  101   1HG   GLN  15          1HG       GLN  15   2.453  -1.472   9.333
  102   2HG   GLN  15          2HG       GLN  15   3.950  -2.041  10.045
  103   1HE2  GLN  15          1HE2      GLN  15   2.356   0.618   8.403
  104   2HE2  GLN  15          2HE2      GLN  15   3.399   1.890   8.946
  105    H    LYS  16           H        LYS  16   5.882  -4.208   8.082
  106    HA   LYS  16           HA       LYS  16   5.419  -5.176  10.749
  107   1HB   LYS  16          1HB       LYS  16   5.275  -6.995   8.516
  108   2HB   LYS  16          2HB       LYS  16   6.686  -7.374   9.483
  109   1HG   LYS  16          1HG       LYS  16   5.407  -7.763  11.444
  110   2HG   LYS  16          2HG       LYS  16   4.044  -6.826  10.864
  111   1HD   LYS  16          1HD       LYS  16   4.952  -9.505   9.706
  112   2HD   LYS  16          2HD       LYS  16   3.598  -9.288  10.796
  113   1HE   LYS  16          1HE       LYS  16   3.867  -8.150   7.975
  114   2HE   LYS  16          2HE       LYS  16   2.754  -9.398   8.499
  115   1HZ   LYS  16          3HZ       LYS  16   2.746  -6.669   9.582
  116   2HZ   LYS  16          1HZ       LYS  16   1.782  -7.164   8.361
  117   3HZ   LYS  16          2HZ       LYS  16   1.628  -7.830   9.844

  No H/Q in entry =         117
  Start of MODEL    4
    1    H1   ASP   1          3HN       ASP   1  -3.407   1.308 -12.670
    2    H2   ASP   1          2HN       ASP   1  -2.204   1.864 -13.662
    3    H3   ASP   1          1HN       ASP   1  -1.823   0.978 -12.317
    4    HA   ASP   1           HA       ASP   1  -1.347   3.240 -11.948
    5   1HB   ASP   1          1HB       ASP   1  -3.004   4.161 -13.527
    6   2HB   ASP   1          2HB       ASP   1  -4.318   3.333 -12.717
    7    H    ALA   2           H        ALA   2  -4.729   2.255 -11.004
    8    HA   ALA   2           HA       ALA   2  -4.356   3.349  -8.446
    9   1HB   ALA   2          2HB       ALA   2  -6.454   1.391  -9.465
   10   2HB   ALA   2          3HB       ALA   2  -6.586   2.416  -8.016
   11   3HB   ALA   2          1HB       ALA   2  -6.529   3.161  -9.631
   12    H    GLU   3           H        GLU   3  -3.774   0.144  -9.855
   13    HA   GLU   3           HA       GLU   3  -4.203  -1.323  -7.550
   14   1HB   GLU   3          1HB       GLU   3  -2.336  -2.002  -9.864
   15   2HB   GLU   3          2HB       GLU   3  -3.043  -3.144  -8.738
   16   1HG   GLU   3          1HG       GLU   3  -4.469  -1.479 -10.849
   17   2HG   GLU   3          2HG       GLU   3  -4.410  -3.226 -10.718
   18    H    PHE   4           H        PHE   4  -1.383   0.489  -8.755
   19    HA   PHE   4           HA       PHE   4   0.529  -0.653  -7.060
   20   1HB   PHE   4          1HB       PHE   4   1.089   0.743  -9.018
   21   2HB   PHE   4          2HB       PHE   4   0.119   2.071  -8.414
   22    HD1  PHE   4          1HD       PHE   4   3.279   0.243  -8.003
   23    HD2  PHE   4          2HD       PHE   4   0.987   3.595  -6.770
   24    HE1  PHE   4          1HE       PHE   4   5.311   1.231  -6.911
   25    HE2  PHE   4          2HE       PHE   4   3.020   4.583  -5.678
   26    HZ   PHE   4           HZ       PHE   4   5.158   3.389  -5.761
   27    H    ARG   5           H        ARG   5  -1.760   2.106  -6.676
   28    HA   ARG   5           HA       ARG   5  -0.554   2.917  -4.260
   29   1HB   ARG   5          1HB       ARG   5  -3.238   3.608  -5.554
   30   2HB   ARG   5          2HB       ARG   5  -2.650   4.385  -4.097
   31   1HG   ARG   5          1HG       ARG   5  -0.525   4.996  -5.421
   32   2HG   ARG   5          2HG       ARG   5  -1.358   4.443  -6.860
   33   1HD   ARG   5          1HD       ARG   5  -2.416   6.617  -4.988
   34   2HD   ARG   5          2HD       ARG   5  -1.560   6.932  -6.484
   35    HE   ARG   5           HE       ARG   5  -4.324   5.969  -6.215
   36   1HH1  ARG   5          1HH1      ARG   5  -1.550   6.209  -8.365
   37   2HH1  ARG   5          2HH1      ARG   5  -2.503   6.146  -9.810
   38   1HH2  ARG   5          1HH2      ARG   5  -5.589   6.005  -8.124
   39   2HH2  ARG   5          2HH2      ARG   5  -4.810   5.904  -9.667
   40    H    HIS   6           H        HIS   6  -3.226   0.764  -5.237
   41    HA   HIS   6           HA       HIS   6  -4.394   0.422  -2.735
   42   1HB   HIS   6          1HB       HIS   6  -4.124  -1.462  -5.092
   43   2HB   HIS   6          2HB       HIS   6  -5.122  -1.789  -3.690
   44    HD2  HIS   6          2HD       HIS   6  -6.331  -1.217  -6.814
   45    HE1  HIS   6          1HE       HIS   6  -7.998   2.223  -4.944
   46    HE2  HIS   6          2HE       HIS   6  -8.041   0.662  -7.008
   47    H    ASP   7           H        ASP   7  -1.677  -1.335  -4.373
   48    HA   ASP   7           HA       ASP   7  -1.361  -3.171  -2.324
   49   1HB   ASP   7          1HB       ASP   7  -0.445  -3.362  -4.666
   50   2HB   ASP   7          2HB       ASP   7   0.724  -2.111  -4.290
   51    H    SER   8           H        SER   8   0.041   0.072  -3.029
   52    HA   SER   8           HA       SER   8   2.019   0.071  -1.117
   53   1HB   SER   8          1HB       SER   8   0.320   2.373  -2.176
   54   2HB   SER   8          2HB       SER   8   1.781   2.588  -1.231
   55    HG   SER   8           HG       SER   8   1.574   1.286  -3.812
   56    H    GLY   9           H        GLY   9  -1.470   1.020  -0.940
   57   1HA   GLY   9          2HA       GLY   9  -2.845   1.355   0.804
   58   2HA   GLY   9          1HA       GLY   9  -1.470   1.996   1.681
   59    H    TYR  10           H        TYR  10  -2.016  -1.333   0.349
   60    HA   TYR  10           HA       TYR  10  -2.752  -2.485   2.791
   61   1HB   TYR  10          1HB       TYR  10  -3.206  -3.728   0.798
   62   2HB   TYR  10          2HB       TYR  10  -1.685  -3.270   0.059
   63    HD1  TYR  10          1HD       TYR  10   0.030  -4.844  -0.079
   64    HD2  TYR  10          2HD       TYR  10  -3.011  -5.345   2.888
   65    HE1  TYR  10          1HE       TYR  10   1.010  -7.102   0.555
   66    HE2  TYR  10          2HE       TYR  10  -2.021  -7.601   3.512
   67    HH   TYR  10           HH       TYR  10   0.916  -8.788   1.901
   68    H    GLU  11           H        GLU  11   0.444  -2.216   1.107
   69    HA   GLU  11           HA       GLU  11   1.822  -3.847   2.828
   70   1HB   GLU  11          1HB       GLU  11   2.616  -1.542   1.034
   71   2HB   GLU  11          2HB       GLU  11   3.822  -2.296   2.059
   72   1HG   GLU  11          1HG       GLU  11   2.028  -3.929   0.215
   73   2HG   GLU  11          2HG       GLU  11   3.549  -3.251  -0.333
   74    H    VAL  12           H        VAL  12   0.978  -0.366   3.058
   75    HA   VAL  12           HA       VAL  12   2.656   0.099   5.309
   76    HB   VAL  12           HB       VAL  12   0.433   1.604   3.943
   77   1HG1  VAL  12          2HG1      VAL  12   1.987   2.407   6.421
   78   2HG1  VAL  12          3HG1      VAL  12   1.076   3.548   5.403
   79   3HG1  VAL  12          1HG1      VAL  12   0.224   2.235   6.249
   80   1HG2  VAL  12          3HG2      VAL  12   2.622   1.439   2.795
   81   2HG2  VAL  12          1HG2      VAL  12   2.219   3.110   3.259
   82   3HG2  VAL  12          2HG2      VAL  12   3.402   2.182   4.212
   83    H    HIS  13           H        HIS  13  -0.831  -0.660   4.774
   84    HA   HIS  13           HA       HIS  13  -1.617  -0.084   7.380
   85   1HB   HIS  13          1HB       HIS  13  -3.104  -0.258   5.396
   86   2HB   HIS  13          2HB       HIS  13  -2.878  -1.996   5.395
   87    HD2  HIS  13          2HD       HIS  13  -3.324  -0.634   8.970
   88    HE1  HIS  13          1HE       HIS  13  -7.134  -2.062   7.724
   89    HE2  HIS  13          2HE       HIS  13  -5.680  -1.261   9.709
   90    H    HIS  14           H        HIS  14  -0.331  -3.054   5.829
   91    HA   HIS  14           HA       HIS  14  -0.530  -4.358   8.446
   92   1HB   HIS  14          1HB       HIS  14  -0.472  -5.668   5.714
   93   2HB   HIS  14          2HB       HIS  14  -0.647  -6.482   7.256
   94    HD2  HIS  14          2HD       HIS  14  -2.988  -4.118   8.287
   95    HE1  HIS  14          1HE       HIS  14  -5.247  -6.018   5.222
   96    HE2  HIS  14          2HE       HIS  14  -5.317  -4.537   7.342
   97    H    GLN  15           H        GLN  15   1.582  -2.528   7.804
   98    HA   GLN  15           HA       GLN  15   3.807  -3.783   6.767
   99   1HB   GLN  15          1HB       GLN  15   5.089  -2.005   7.939
  100   2HB   GLN  15          2HB       GLN  15   3.687  -1.358   7.110
  101   1HG   GLN  15          1HG       GLN  15   3.069  -0.414   9.079
  102   2HG   GLN  15          2HG       GLN  15   2.691  -2.026   9.654
  103   1HE2  GLN  15          1HE2      GLN  15   4.106  -3.137  10.964
  104   2HE2  GLN  15          2HE2      GLN  15   5.421  -2.379  11.800
  105    H    LYS  16           H        LYS  16   5.573  -4.921   7.724
  106    HA   LYS  16           HA       LYS  16   5.455  -5.524  10.536
  107   1HB   LYS  16          1HB       LYS  16   5.243  -7.921  10.295
  108   2HB   LYS  16          2HB       LYS  16   3.834  -7.132   9.616
  109   1HG   LYS  16          1HG       LYS  16   4.224  -8.382   7.752
  110   2HG   LYS  16          2HG       LYS  16   5.523  -7.256   7.412
  111   1HD   LYS  16          1HD       LYS  16   6.824  -8.907   9.152
  112   2HD   LYS  16          2HD       LYS  16   5.662 -10.047   8.503
  113   1HE   LYS  16          1HE       LYS  16   7.331 -10.300   6.911
  114   2HE   LYS  16          2HE       LYS  16   6.439  -8.993   6.157
  115   1HZ   LYS  16          1HZ       LYS  16   7.950  -7.454   7.295
  116   2HZ   LYS  16          2HZ       LYS  16   8.824  -8.717   7.848
  117   3HZ   LYS  16          3HZ       LYS  16   8.725  -8.434   6.243

  No H/Q in entry =         117
  Start of MODEL    5
    1    H1   ASP   1          3HN       ASP   1   0.083   6.305  -9.078
    2    H2   ASP   1          2HN       ASP   1   0.787   4.806  -9.076
    3    H3   ASP   1          1HN       ASP   1   1.046   5.840 -10.343
    4    HA   ASP   1           HA       ASP   1  -1.213   5.762 -10.968
    5   1HB   ASP   1          1HB       ASP   1   0.772   3.905 -11.341
    6   2HB   ASP   1          2HB       ASP   1  -0.368   2.881 -10.492
    7    H    ALA   2           H        ALA   2  -3.008   3.728 -10.847
    8    HA   ALA   2           HA       ALA   2  -4.309   4.441  -8.431
    9   1HB   ALA   2          3HB       ALA   2  -4.998   2.483 -10.658
   10   2HB   ALA   2          1HB       ALA   2  -6.107   2.964  -9.352
   11   3HB   ALA   2          2HB       ALA   2  -5.531   4.176 -10.522
   12    H    GLU   3           H        GLU   3  -3.369   1.198  -9.803
   13    HA   GLU   3           HA       GLU   3  -4.019  -0.075  -7.405
   14   1HB   GLU   3          1HB       GLU   3  -2.821  -2.049  -8.494
   15   2HB   GLU   3          2HB       GLU   3  -4.132  -1.352  -9.425
   16   1HG   GLU   3          1HG       GLU   3  -1.473  -0.105  -9.928
   17   2HG   GLU   3          2HG       GLU   3  -1.576  -1.793 -10.389
   18    H    PHE   4           H        PHE   4  -1.127   1.547  -8.591
   19    HA   PHE   4           HA       PHE   4   0.773   0.348  -6.948
   20   1HB   PHE   4          1HB       PHE   4   1.280   1.906  -8.815
   21   2HB   PHE   4          2HB       PHE   4   0.339   3.179  -8.064
   22    HD1  PHE   4          1HD       PHE   4   1.254   4.513  -6.276
   23    HD2  PHE   4          2HD       PHE   4   3.496   1.315  -7.935
   24    HE1  PHE   4          1HE       PHE   4   3.323   5.377  -5.147
   25    HE2  PHE   4          2HE       PHE   4   5.565   2.179  -6.807
   26    HZ   PHE   4           HZ       PHE   4   5.453   4.200  -5.426
   27    H    ARG   5           H        ARG   5  -1.461   3.141  -6.393
   28    HA   ARG   5           HA       ARG   5  -0.351   3.722  -3.891
   29   1HB   ARG   5          1HB       ARG   5  -2.892   4.501  -5.357
   30   2HB   ARG   5          2HB       ARG   5  -2.712   4.944  -3.671
   31   1HG   ARG   5          1HG       ARG   5  -0.621   6.155  -4.158
   32   2HG   ARG   5          2HG       ARG   5  -0.649   5.608  -5.823
   33   1HD   ARG   5          1HD       ARG   5  -2.872   7.296  -4.578
   34   2HD   ARG   5          2HD       ARG   5  -1.517   7.984  -5.452
   35    HE   ARG   5           HE       ARG   5  -2.636   5.983  -7.123
   36   1HH1  ARG   5          2HH2      ARG   5  -3.574   9.078  -5.735
   37   2HH1  ARG   5          1HH2      ARG   5  -4.673   9.464  -7.017
   38   1HH2  ARG   5          1HH1      ARG   5  -4.095   6.486  -8.808
   39   2HH2  ARG   5          2HH1      ARG   5  -4.960   7.986  -8.784
   40    H    HIS   6           H        HIS   6  -3.054   1.682  -5.071
   41    HA   HIS   6           HA       HIS   6  -4.257   1.233  -2.594
   42   1HB   HIS   6          1HB       HIS   6  -4.186  -0.451  -5.113
   43   2HB   HIS   6          2HB       HIS   6  -5.225  -0.776  -3.739
   44    HD2  HIS   6          2HD       HIS   6  -6.234   0.265  -6.862
   45    HE1  HIS   6          1HE       HIS   6  -7.694   3.568  -4.610
   46    HE2  HIS   6          2HE       HIS   6  -7.769   2.299  -6.864
   47    H    ASP   7           H        ASP   7  -1.680  -0.548  -4.407
   48    HA   ASP   7           HA       ASP   7  -1.516  -2.630  -2.590
   49   1HB   ASP   7          1HB       ASP   7  -0.557  -2.663  -4.891
   50   2HB   ASP   7          2HB       ASP   7   0.619  -1.449  -4.429
   51    H    SER   8           H        SER   8   0.194   0.540  -2.926
   52    HA   SER   8           HA       SER   8   2.092   0.170  -0.982
   53   1HB   SER   8          1HB       SER   8   0.633   2.708  -1.837
   54   2HB   SER   8          2HB       SER   8   2.065   2.703  -0.827
   55    HG   SER   8           HG       SER   8   1.832   1.780  -3.558
   56    H    GLY   9           H        GLY   9  -1.309   1.385  -0.762
   57   1HA   GLY   9          2HA       GLY   9  -2.689   1.674   0.986
   58   2HA   GLY   9          1HA       GLY   9  -1.285   2.120   1.936
   59    H    TYR  10           H        TYR  10  -2.149  -1.011   0.310
   60    HA   TYR  10           HA       TYR  10  -3.003  -2.312   2.620
   61   1HB   TYR  10          1HB       TYR  10  -3.493  -3.582   0.720
   62   2HB   TYR  10          2HB       TYR  10  -2.216  -2.809  -0.198
   63    HD1  TYR  10          1HD       TYR  10  -0.578  -4.213  -1.031
   64    HD2  TYR  10          2HD       TYR  10  -2.480  -5.240   2.661
   65    HE1  TYR  10          1HE       TYR  10   0.795  -6.349  -0.910
   66    HE2  TYR  10          2HE       TYR  10  -1.101  -7.373   2.770
   67    HH   TYR  10           HH       TYR  10   1.522  -7.937   0.562
   68    H    GLU  11           H        GLU  11   0.246  -2.200   1.016
   69    HA   GLU  11           HA       GLU  11   1.422  -4.060   2.668
   70   1HB   GLU  11          1HB       GLU  11   2.413  -1.831   0.905
   71   2HB   GLU  11          2HB       GLU  11   3.562  -2.576   1.999
   72   1HG   GLU  11          1HG       GLU  11   1.830  -4.089  -0.013
   73   2HG   GLU  11          2HG       GLU  11   3.521  -3.688  -0.246
   74    H    VAL  12           H        VAL  12   1.247  -0.450   2.937
   75    HA   VAL  12           HA       VAL  12   2.921  -0.293   5.178
   76    HB   VAL  12           HB       VAL  12   0.850   1.512   3.944
   77   1HG1  VAL  12          2HG1      VAL  12   2.565   2.042   6.390
   78   2HG1  VAL  12          3HG1      VAL  12   1.774   3.318   5.434
   79   3HG1  VAL  12          1HG1      VAL  12   0.790   2.093   6.270
   80   1HG2  VAL  12          3HG2      VAL  12   2.978   1.111   2.725
   81   2HG2  VAL  12          1HG2      VAL  12   2.772   2.807   3.224
   82   3HG2  VAL  12          2HG2      VAL  12   3.873   1.741   4.130
   83    H    HIS  13           H        HIS  13  -0.607  -0.780   4.760
   84    HA   HIS  13           HA       HIS  13  -1.285  -0.289   7.423
   85   1HB   HIS  13          1HB       HIS  13  -2.966  -0.217   5.739
   86   2HB   HIS  13          2HB       HIS  13  -2.610  -1.845   5.198
   87    HD2  HIS  13          2HD       HIS  13  -3.312  -0.911   8.993
   88    HE1  HIS  13          1HE       HIS  13  -6.354  -3.556   7.630
   89    HE2  HIS  13          2HE       HIS  13  -5.331  -2.316   9.658
   90    H    HIS  14           H        HIS  14  -0.183  -3.225   5.668
   91    HA   HIS  14           HA       HIS  14  -0.869  -4.913   7.869
   92   1HB   HIS  14          1HB       HIS  14   0.430  -5.317   5.183
   93   2HB   HIS  14          2HB       HIS  14   0.447  -6.597   6.380
   94    HD2  HIS  14          2HD       HIS  14  -2.682  -4.297   5.483
   95    HE1  HIS  14          1HE       HIS  14  -3.691  -8.375   4.799
   96    HE2  HIS  14          2HE       HIS  14  -4.538  -5.931   4.868
   97    H    GLN  15           H        GLN  15   1.973  -3.154   6.676
   98    HA   GLN  15           HA       GLN  15   3.659  -4.555   8.546
   99   1HB   GLN  15          1HB       GLN  15   4.213  -2.374   6.492
  100   2HB   GLN  15          2HB       GLN  15   5.442  -3.003   7.571
  101   1HG   GLN  15          1HG       GLN  15   4.818  -5.355   6.684
  102   2HG   GLN  15          2HG       GLN  15   3.890  -4.536   5.444
  103   1HE2  GLN  15          1HE2      GLN  15   4.941  -4.584   3.615
  104   2HE2  GLN  15          2HE2      GLN  15   6.617  -4.229   3.357
  105    H    LYS  16           H        LYS  16   1.600  -3.295   9.903
  106    HA   LYS  16           HA       LYS  16   3.094  -1.296  11.376
  107   1HB   LYS  16          1HB       LYS  16   1.882   0.029   9.703
  108   2HB   LYS  16          2HB       LYS  16   0.368  -0.711  10.182
  109   1HG   LYS  16          1HG       LYS  16   0.654   0.197  12.496
  110   2HG   LYS  16          2HG       LYS  16   2.171   0.934  12.021
  111   1HD   LYS  16          1HD       LYS  16   0.945   2.274  10.274
  112   2HD   LYS  16          2HD       LYS  16  -0.565   1.570  10.818
  113   1HE   LYS  16          1HE       LYS  16   1.324   3.222  12.565
  114   2HE   LYS  16          2HE       LYS  16  -0.147   3.827  11.827
  115   1HZ   LYS  16          1HZ       LYS  16  -0.036   1.589  13.730
  116   2HZ   LYS  16          2HZ       LYS  16  -0.474   3.117  14.104
  117   3HZ   LYS  16          3HZ       LYS  16  -1.393   2.231  13.086

  No H/Q in entry =         117
  Start of MODEL    6
    1    H1   ASP   1          3HN       ASP   1   1.716   4.896  -9.353
    2    H2   ASP   1          2HN       ASP   1   2.035   5.599 -10.818
    3    H3   ASP   1          1HN       ASP   1   0.968   6.312  -9.772
    4    HA   ASP   1           HA       ASP   1  -0.207   5.285 -11.508
    5   1HB   ASP   1          1HB       ASP   1   1.740   3.601 -11.797
    6   2HB   ASP   1          2HB       ASP   1   1.169   2.781 -10.358
    7    H    ALA   2           H        ALA   2  -2.018   3.448 -11.113
    8    HA   ALA   2           HA       ALA   2  -3.204   4.209  -8.624
    9   1HB   ALA   2          2HB       ALA   2  -4.089   2.308 -10.833
   10   2HB   ALA   2          3HB       ALA   2  -5.108   2.866  -9.484
   11   3HB   ALA   2          1HB       ALA   2  -4.515   4.031 -10.692
   12    H    GLU   3           H        GLU   3  -1.829   1.209 -10.097
   13    HA   GLU   3           HA       GLU   3  -2.642  -0.409  -7.964
   14   1HB   GLU   3          1HB       GLU   3  -0.547  -0.788 -10.143
   15   2HB   GLU   3          2HB       GLU   3  -0.969  -2.047  -8.999
   16   1HG   GLU   3          1HG       GLU   3  -3.400  -1.797  -9.734
   17   2HG   GLU   3          2HG       GLU   3  -2.856  -0.692 -10.981
   18    H    PHE   4           H        PHE   4   0.274   1.534  -8.659
   19    HA   PHE   4           HA       PHE   4   1.945   0.541  -6.695
   20   1HB   PHE   4          1HB       PHE   4   2.669   2.179  -8.372
   21   2HB   PHE   4          2HB       PHE   4   1.391   3.293  -7.926
   22    HD1  PHE   4          1HD       PHE   4   1.721   4.906  -6.230
   23    HD2  PHE   4          2HD       PHE   4   4.580   1.816  -6.768
   24    HE1  PHE   4          1HE       PHE   4   3.299   6.096  -4.682
   25    HE2  PHE   4          2HE       PHE   4   6.157   3.005  -5.220
   26    HZ   PHE   4           HZ       PHE   4   5.498   5.131  -4.195
   27    H    ARG   5           H        ARG   5  -0.595   3.121  -6.516
   28    HA   ARG   5           HA       ARG   5  -0.019   3.778  -3.882
   29   1HB   ARG   5          1HB       ARG   5  -2.441   4.162  -5.681
   30   2HB   ARG   5          2HB       ARG   5  -2.502   4.678  -4.008
   31   1HG   ARG   5          1HG       ARG   5  -0.392   6.036  -4.409
   32   2HG   ARG   5          2HG       ARG   5  -0.481   5.601  -6.104
   33   1HD   ARG   5          1HD       ARG   5  -2.785   6.635  -6.216
   34   2HD   ARG   5          2HD       ARG   5  -2.620   7.130  -4.543
   35    HE   ARG   5           HE       ARG   5  -0.913   8.704  -5.176
   36   1HH1  ARG   5          1HH2      ARG   5  -1.770   6.718  -7.939
   37   2HH1  ARG   5          2HH2      ARG   5  -1.525   7.983  -9.097
   38   1HH2  ARG   5          1HH1      ARG   5  -0.418  10.336  -6.717
   39   2HH2  ARG   5          2HH1      ARG   5  -0.543   9.980  -8.407
   40    H    HIS   6           H        HIS   6  -2.149   1.344  -5.418
   41    HA   HIS   6           HA       HIS   6  -3.670   0.759  -3.142
   42   1HB   HIS   6          1HB       HIS   6  -4.482   0.153  -5.299
   43   2HB   HIS   6          2HB       HIS   6  -3.041  -0.772  -5.671
   44    HD2  HIS   6          2HD       HIS   6  -2.934  -3.370  -4.528
   45    HE1  HIS   6          1HE       HIS   6  -6.918  -3.319  -3.034
   46    HE2  HIS   6          2HE       HIS   6  -4.837  -4.763  -3.562
   47    H    ASP   7           H        ASP   7  -0.732  -0.822  -4.578
   48    HA   ASP   7           HA       ASP   7  -0.681  -2.846  -2.687
   49   1HB   ASP   7          1HB       ASP   7   1.404  -1.631  -4.536
   50   2HB   ASP   7          2HB       ASP   7   1.839  -2.928  -3.441
   51    H    SER   8           H        SER   8   0.800   0.429  -2.901
   52    HA   SER   8           HA       SER   8   2.525   0.218  -0.763
   53   1HB   SER   8          1HB       SER   8   2.553   2.093  -2.367
   54   2HB   SER   8          2HB       SER   8   0.983   2.634  -1.808
   55    HG   SER   8           HG       SER   8   2.796   3.826  -0.862
   56    H    GLY   9           H        GLY   9  -0.899   1.438  -0.914
   57   1HA   GLY   9          2HA       GLY   9  -2.455   1.728   0.680
   58   2HA   GLY   9          1HA       GLY   9  -1.147   2.099   1.786
   59    H    TYR  10           H        TYR  10  -1.749  -0.991   0.004
   60    HA   TYR  10           HA       TYR  10  -2.984  -2.368   2.068
   61   1HB   TYR  10          1HB       TYR  10  -2.637  -2.955  -0.426
   62   2HB   TYR  10          2HB       TYR  10  -0.961  -3.313  -0.059
   63    HD1  TYR  10          1HD       TYR  10  -0.350  -5.499   0.487
   64    HD2  TYR  10          2HD       TYR  10  -4.429  -4.301   0.968
   65    HE1  TYR  10          1HE       TYR  10  -0.993  -7.892   1.055
   66    HE2  TYR  10          2HE       TYR  10  -5.058  -6.698   1.535
   67    HH   TYR  10           HH       TYR  10  -4.377  -8.730   1.760
   68    H    GLU  11           H        GLU  11   0.535  -2.139   1.198
   69    HA   GLU  11           HA       GLU  11   1.210  -4.029   3.174
   70   1HB   GLU  11          1HB       GLU  11   2.772  -2.198   1.336
   71   2HB   GLU  11          2HB       GLU  11   3.606  -3.089   2.593
   72   1HG   GLU  11          1HG       GLU  11   1.803  -4.352   0.473
   73   2HG   GLU  11          2HG       GLU  11   3.554  -4.313   0.398
   74    H    VAL  12           H        VAL  12   0.820  -0.523   3.074
   75    HA   VAL  12           HA       VAL  12   2.348   0.030   5.396
   76    HB   VAL  12           HB       VAL  12   0.283   1.460   3.754
   77   1HG1  VAL  12          1HG1      VAL  12   1.419   2.378   6.413
   78   2HG1  VAL  12          2HG1      VAL  12   0.660   3.468   5.227
   79   3HG1  VAL  12          3HG1      VAL  12  -0.292   2.163   5.974
   80   1HG2  VAL  12          3HG2      VAL  12   2.694   1.266   3.039
   81   2HG2  VAL  12          1HG2      VAL  12   2.088   2.932   3.201
   82   3HG2  VAL  12          2HG2      VAL  12   3.127   2.237   4.468
   83    H    HIS  13           H        HIS  13  -0.946  -1.122   4.728
   84    HA   HIS  13           HA       HIS  13  -2.034  -0.361   7.201
   85   1HB   HIS  13          1HB       HIS  13  -3.279  -0.910   5.082
   86   2HB   HIS  13          2HB       HIS  13  -2.935  -2.603   5.375
   87    HD2  HIS  13          2HD       HIS  13  -4.045  -3.493   8.026
   88    HE1  HIS  13          1HE       HIS  13  -7.220  -0.672   7.757
   89    HE2  HIS  13          2HE       HIS  13  -6.345  -2.826   8.895
   90    H    HIS  14           H        HIS  14  -0.271  -3.252   6.026
   91    HA   HIS  14           HA       HIS  14  -0.003  -3.989   8.842
   92   1HB   HIS  14          1HB       HIS  14   0.138  -6.407   7.941
   93   2HB   HIS  14          2HB       HIS  14  -1.435  -5.670   8.174
   94    HD2  HIS  14          2HD       HIS  14  -2.696  -4.788   5.683
   95    HE1  HIS  14          1HE       HIS  14  -0.306  -7.356   3.275
   96    HE2  HIS  14          2HE       HIS  14  -2.430  -5.884   3.399
   97    H    GLN  15           H        GLN  15   1.945  -2.603   8.642
   98    HA   GLN  15           HA       GLN  15   3.945  -3.145   6.826
   99   1HB   GLN  15          1HB       GLN  15   3.949  -1.932   9.610
  100   2HB   GLN  15          2HB       GLN  15   5.432  -2.088   8.690
  101   1HG   GLN  15          1HG       GLN  15   4.733  -0.569   7.028
  102   2HG   GLN  15          2HG       GLN  15   3.031  -0.841   7.344
  103   1HE2  GLN  15          2HE2      GLN  15   1.999   0.678   8.378
  104   2HE2  GLN  15          1HE2      GLN  15   2.663   1.853   9.464
  105    H    LYS  16           H        LYS  16   5.972  -4.338   7.037
  106    HA   LYS  16           HA       LYS  16   6.056  -6.377   9.075
  107   1HB   LYS  16          1HB       LYS  16   5.904  -8.249   7.500
  108   2HB   LYS  16          2HB       LYS  16   4.409  -7.338   7.573
  109   1HG   LYS  16          1HG       LYS  16   5.064  -6.097   5.498
  110   2HG   LYS  16          2HG       LYS  16   6.557  -7.012   5.424
  111   1HD   LYS  16          1HD       LYS  16   4.984  -8.077   3.917
  112   2HD   LYS  16          2HD       LYS  16   5.192  -9.143   5.293
  113   1HE   LYS  16          1HE       LYS  16   2.803  -8.980   4.765
  114   2HE   LYS  16          2HE       LYS  16   3.096  -8.221   6.318
  115   1HZ   LYS  16          3HZ       LYS  16   3.049  -6.694   3.814
  116   2HZ   LYS  16          1HZ       LYS  16   1.713  -6.940   4.721
  117   3HZ   LYS  16          2HZ       LYS  16   2.978  -6.113   5.339

  No H/Q in entry =         117
  Start of MODEL    7
    1    H1   ASP   1          2HN       ASP   1  -1.989   3.095 -11.913
    2    H2   ASP   1          1HN       ASP   1  -2.790   4.507 -12.244
    3    H3   ASP   1          3HN       ASP   1  -1.326   4.199 -12.954
    4    HA   ASP   1           HA       ASP   1  -0.175   4.361 -10.971
    5   1HB   ASP   1          1HB       ASP   1  -0.743   6.758 -10.484
    6   2HB   ASP   1          2HB       ASP   1  -0.842   6.461 -12.208
    7    H    ALA   2           H        ALA   2  -3.732   4.353 -10.585
    8    HA   ALA   2           HA       ALA   2  -3.818   4.742  -7.831
    9   1HB   ALA   2          2HB       ALA   2  -5.658   3.126  -9.641
   10   2HB   ALA   2          3HB       ALA   2  -6.065   3.746  -8.023
   11   3HB   ALA   2          1HB       ALA   2  -5.757   4.880  -9.359
   12    H    GLU   3           H        GLU   3  -3.049   1.900  -9.839
   13    HA   GLU   3           HA       GLU   3  -3.512  -0.062  -7.993
   14   1HB   GLU   3          1HB       GLU   3  -1.262   0.019 -10.052
   15   2HB   GLU   3          2HB       GLU   3  -1.933  -1.424  -9.319
   16   1HG   GLU   3          1HG       GLU   3  -3.331  -1.470 -11.123
   17   2HG   GLU   3          2HG       GLU   3  -4.225  -0.216 -10.285
   18    H    PHE   4           H        PHE   4  -0.548   1.944  -8.537
   19    HA   PHE   4           HA       PHE   4   1.074   0.567  -6.747
   20   1HB   PHE   4          1HB       PHE   4   1.983   2.136  -8.384
   21   2HB   PHE   4          2HB       PHE   4   0.898   3.412  -7.868
   22    HD1  PHE   4          1HD       PHE   4   1.450   4.834  -6.024
   23    HD2  PHE   4          2HD       PHE   4   3.942   1.538  -6.990
   24    HE1  PHE   4          1HE       PHE   4   3.236   5.741  -4.511
   25    HE2  PHE   4          2HE       PHE   4   5.728   2.445  -5.477
   26    HZ   PHE   4           HZ       PHE   4   5.354   4.535  -4.256
   27    H    ARG   5           H        ARG   5  -1.059   3.459  -6.308
   28    HA   ARG   5           HA       ARG   5  -0.193   3.980  -3.731
   29   1HB   ARG   5          1HB       ARG   5  -2.860   4.609  -5.094
   30   2HB   ARG   5          2HB       ARG   5  -2.353   5.316  -3.573
   31   1HG   ARG   5          1HG       ARG   5  -0.239   6.139  -4.793
   32   2HG   ARG   5          2HG       ARG   5  -1.001   5.636  -6.289
   33   1HD   ARG   5          1HD       ARG   5  -3.042   7.096  -5.479
   34   2HD   ARG   5          2HD       ARG   5  -1.895   7.813  -4.365
   35    HE   ARG   5           HE       ARG   5  -0.675   8.737  -6.210
   36   1HH1  ARG   5          1HH2      ARG   5  -3.495   6.903  -7.239
   37   2HH1  ARG   5          2HH2      ARG   5  -3.441   7.488  -8.868
   38   1HH2  ARG   5          2HH1      ARG   5  -0.627   9.542  -8.349
   39   2HH2  ARG   5          1HH1      ARG   5  -1.772   8.966  -9.515
   40    H    HIS   6           H        HIS   6  -2.727   1.843  -5.087
   41    HA   HIS   6           HA       HIS   6  -4.055   1.383  -2.652
   42   1HB   HIS   6          1HB       HIS   6  -5.227   0.992  -4.674
   43   2HB   HIS   6          2HB       HIS   6  -3.970  -0.054  -5.305
   44    HD2  HIS   6          2HD       HIS   6  -4.041  -2.730  -4.390
   45    HE1  HIS   6          1HE       HIS   6  -7.690  -2.347  -2.233
   46    HE2  HIS   6          2HE       HIS   6  -5.925  -3.971  -3.206
   47    H    ASP   7           H        ASP   7  -1.542  -0.478  -4.494
   48    HA   ASP   7           HA       ASP   7  -1.556  -2.610  -2.731
   49   1HB   ASP   7          1HB       ASP   7   0.539  -1.547  -4.672
   50   2HB   ASP   7          2HB       ASP   7   0.787  -3.028  -3.768
   51    H    SER   8           H        SER   8   0.392   0.421  -2.977
   52    HA   SER   8           HA       SER   8   2.248  -0.190  -1.027
   53   1HB   SER   8          1HB       SER   8   2.450   1.709  -2.610
   54   2HB   SER   8          2HB       SER   8   1.099   2.518  -1.840
   55    HG   SER   8           HG       SER   8   3.201   3.296  -1.100
   56    H    GLY   9           H        GLY   9  -0.962   1.488  -0.849
   57   1HA   GLY   9          2HA       GLY   9  -2.330   1.923   0.879
   58   2HA   GLY   9          1HA       GLY   9  -0.894   2.175   1.852
   59    H    TYR  10           H        TYR  10  -2.144  -0.805   0.192
   60    HA   TYR  10           HA       TYR  10  -3.152  -2.048   2.457
   61   1HB   TYR  10          1HB       TYR  10  -3.362  -2.628  -0.050
   62   2HB   TYR  10          2HB       TYR  10  -1.705  -3.198  -0.011
   63    HD1  TYR  10          1HD       TYR  10  -1.125  -5.322   1.040
   64    HD2  TYR  10          2HD       TYR  10  -5.162  -3.904   1.041
   65    HE1  TYR  10          1HE       TYR  10  -1.943  -7.629   1.727
   66    HE2  TYR  10          2HE       TYR  10  -5.966  -6.216   1.729
   67    HH   TYR  10           HH       TYR  10  -3.637  -8.851   2.257
   68    H    GLU  11           H        GLU  11   0.151  -2.196   0.974
   69    HA   GLU  11           HA       GLU  11   1.112  -4.157   2.648
   70   1HB   GLU  11          1HB       GLU  11   2.226  -2.151   0.781
   71   2HB   GLU  11          2HB       GLU  11   3.337  -2.587   2.064
   72   1HG   GLU  11          1HG       GLU  11   2.789  -5.055   1.515
   73   2HG   GLU  11          2HG       GLU  11   1.987  -4.460   0.075
   74    H    VAL  12           H        VAL  12   1.112  -0.556   2.976
   75    HA   VAL  12           HA       VAL  12   2.742  -0.500   5.255
   76    HB   VAL  12           HB       VAL  12   0.768   1.397   4.003
   77   1HG1  VAL  12          3HG1      VAL  12   2.401   1.807   6.524
   78   2HG1  VAL  12          1HG1      VAL  12   1.722   3.142   5.562
   79   3HG1  VAL  12          2HG1      VAL  12   0.638   1.953   6.324
   80   1HG2  VAL  12          3HG2      VAL  12   2.923   0.951   2.848
   81   2HG2  VAL  12          1HG2      VAL  12   2.751   2.643   3.370
   82   3HG2  VAL  12          2HG2      VAL  12   3.788   1.528   4.293
   83    H    HIS  13           H        HIS  13  -0.745  -1.023   4.736
   84    HA   HIS  13           HA       HIS  13  -1.510  -0.452   7.376
   85   1HB   HIS  13          1HB       HIS  13  -2.934  -0.556   5.248
   86   2HB   HIS  13          2HB       HIS  13  -2.949  -2.295   5.462
   87    HD2  HIS  13          2HD       HIS  13  -4.212  -3.138   7.988
   88    HE1  HIS  13          1HE       HIS  13  -6.450   0.466   8.317
   89    HE2  HIS  13          2HE       HIS  13  -6.182  -1.981   9.115
   90    H    HIS  14           H        HIS  14   0.217  -3.087   5.935
   91    HA   HIS  14           HA       HIS  14  -0.397  -4.736   8.279
   92   1HB   HIS  14          1HB       HIS  14   0.142  -5.651   5.439
   93   2HB   HIS  14          2HB       HIS  14  -0.019  -6.714   6.824
   94    HD2  HIS  14          2HD       HIS  14  -2.758  -5.149   8.081
   95    HE1  HIS  14          1HE       HIS  14  -4.476  -6.366   4.383
   96    HE2  HIS  14          2HE       HIS  14  -4.923  -5.595   6.812
   97    H    GLN  15           H        GLN  15   1.668  -2.644   7.952
   98    HA   GLN  15           HA       GLN  15   3.948  -4.397   8.349
   99   1HB   GLN  15          1HB       GLN  15   3.744  -2.075   6.430
  100   2HB   GLN  15          2HB       GLN  15   5.280  -2.384   7.215
  101   1HG   GLN  15          1HG       GLN  15   5.406  -4.626   6.305
  102   2HG   GLN  15          2HG       GLN  15   3.734  -4.585   5.782
  103   1HE2  GLN  15          1HE2      GLN  15   4.761  -5.238   3.748
  104   2HE2  GLN  15          2HE2      GLN  15   5.270  -4.011   2.637
  105    H    LYS  16           H        LYS  16   5.787  -3.184   9.528
  106    HA   LYS  16           HA       LYS  16   4.757  -0.956  11.107
  107   1HB   LYS  16          1HB       LYS  16   5.781  -3.576  12.223
  108   2HB   LYS  16          2HB       LYS  16   5.735  -2.098  13.163
  109   1HG   LYS  16          1HG       LYS  16   3.248  -1.911  12.580
  110   2HG   LYS  16          2HG       LYS  16   3.359  -3.507  11.864
  111   1HD   LYS  16          1HD       LYS  16   4.089  -2.871  14.762
  112   2HD   LYS  16          2HD       LYS  16   2.542  -3.522  14.257
  113   1HE   LYS  16          1HE       LYS  16   3.735  -5.510  13.259
  114   2HE   LYS  16          2HE       LYS  16   5.256  -4.868  13.845
  115   1HZ   LYS  16          1HZ       LYS  16   4.366  -4.974  16.079
  116   2HZ   LYS  16          2HZ       LYS  16   2.957  -5.588  15.528
  117   3HZ   LYS  16          3HZ       LYS  16   4.337  -6.447  15.375

  No H/Q in entry =         117
  Start of MODEL    8
    1    H1   ASP   1          1HN       ASP   1  -2.462   2.122 -11.875
    2    H2   ASP   1          3HN       ASP   1  -3.611   3.289 -12.120
    3    H3   ASP   1          2HN       ASP   1  -2.062   3.529 -12.652
    4    HA   ASP   1           HA       ASP   1  -1.204   3.685 -10.533
    5   1HB   ASP   1          1HB       ASP   1  -2.536   5.677  -9.787
    6   2HB   ASP   1          2HB       ASP   1  -2.402   5.674 -11.535
    7    H    ALA   2           H        ALA   2  -4.643   2.631 -10.588
    8    HA   ALA   2           HA       ALA   2  -5.100   2.834  -7.862
    9   1HB   ALA   2          2HB       ALA   2  -6.308   0.944  -9.924
   10   2HB   ALA   2          3HB       ALA   2  -7.013   1.334  -8.337
   11   3HB   ALA   2          1HB       ALA   2  -6.854   2.602  -9.575
   12    H    GLU   3           H        GLU   3  -3.720   0.176  -9.860
   13    HA   GLU   3           HA       GLU   3  -3.777  -1.779  -7.942
   14   1HB   GLU   3          1HB       GLU   3  -3.215  -2.110 -10.355
   15   2HB   GLU   3          2HB       GLU   3  -1.668  -1.327 -10.099
   16   1HG   GLU   3          1HG       GLU   3  -0.980  -3.079  -8.513
   17   2HG   GLU   3          2HG       GLU   3  -2.568  -3.818  -8.579
   18    H    PHE   4           H        PHE   4  -1.153   0.615  -8.704
   19    HA   PHE   4           HA       PHE   4   0.635  -0.386  -6.809
   20   1HB   PHE   4          1HB       PHE   4   1.368   1.063  -8.630
   21   2HB   PHE   4          2HB       PHE   4   0.150   2.267  -8.257
   22    HD1  PHE   4          1HD       PHE   4   3.375   0.847  -7.187
   23    HD2  PHE   4          2HD       PHE   4   0.551   3.963  -6.622
   24    HE1  PHE   4          1HE       PHE   4   5.053   2.120  -5.820
   25    HE2  PHE   4          2HE       PHE   4   2.228   5.236  -5.256
   26    HZ   PHE   4           HZ       PHE   4   4.459   4.299  -4.871
   27    H    ARG   5           H        ARG   5  -1.832   2.252  -6.665
   28    HA   ARG   5           HA       ARG   5  -1.025   3.204  -4.199
   29   1HB   ARG   5          1HB       ARG   5  -3.623   3.330  -5.773
   30   2HB   ARG   5          2HB       ARG   5  -3.548   4.019  -4.163
   31   1HG   ARG   5          1HG       ARG   5  -1.436   5.296  -4.976
   32   2HG   ARG   5          2HG       ARG   5  -1.889   4.802  -6.595
   33   1HD   ARG   5          1HD       ARG   5  -3.815   6.262  -4.731
   34   2HD   ARG   5          2HD       ARG   5  -2.747   7.110  -5.832
   35    HE   ARG   5           HE       ARG   5  -3.911   6.064  -7.717
   36   1HH1  ARG   5          2HH2      ARG   5  -5.342   5.320  -4.594
   37   2HH1  ARG   5          1HH2      ARG   5  -6.921   5.025  -5.242
   38   1HH2  ARG   5          1HH1      ARG   5  -6.026   5.794  -8.560
   39   2HH2  ARG   5          2HH1      ARG   5  -7.293   5.223  -7.526
   40    H    HIS   6           H        HIS   6  -3.180   0.537  -5.202
   41    HA   HIS   6           HA       HIS   6  -4.360   0.160  -2.667
   42   1HB   HIS   6          1HB       HIS   6  -5.361  -0.592  -4.792
   43   2HB   HIS   6          2HB       HIS   6  -4.060  -1.747  -5.004
   44    HD2  HIS   6          2HD       HIS   6  -5.415  -1.596  -1.375
   45    HE1  HIS   6          1HE       HIS   6  -7.175  -4.996  -3.233
   46    HE2  HIS   6          2HE       HIS   6  -6.742  -3.740  -1.012
   47    H    ASP   7           H        ASP   7  -1.559  -1.327  -4.405
   48    HA   ASP   7           HA       ASP   7  -1.032  -3.237  -2.492
   49   1HB   ASP   7          1HB       ASP   7   0.595  -1.820  -4.611
   50   2HB   ASP   7          2HB       ASP   7   1.433  -2.857  -3.474
   51    H    SER   8           H        SER   8   0.116   0.166  -2.957
   52    HA   SER   8           HA       SER   8   2.023   0.128  -0.953
   53   1HB   SER   8          1HB       SER   8   1.794   1.862  -2.763
   54   2HB   SER   8          2HB       SER   8   0.379   2.498  -1.948
   55    HG   SER   8           HG       SER   8   1.868   2.745  -0.012
   56    H    GLY   9           H        GLY   9  -1.504   0.826  -0.954
   57   1HA   GLY   9          2HA       GLY   9  -2.987   1.086   0.713
   58   2HA   GLY   9          1HA       GLY   9  -1.722   1.872   1.636
   59    H    TYR  10           H        TYR  10  -1.920  -1.522   0.370
   60    HA   TYR  10           HA       TYR  10  -2.611  -2.659   2.846
   61   1HB   TYR  10          1HB       TYR  10  -2.967  -3.837   0.731
   62   2HB   TYR  10          2HB       TYR  10  -1.325  -3.529   0.202
   63    HD1  TYR  10          1HD       TYR  10   0.372  -5.127   0.556
   64    HD2  TYR  10          2HD       TYR  10  -3.308  -5.454   2.713
   65    HE1  TYR  10          1HE       TYR  10   1.071  -7.415   1.416
   66    HE2  TYR  10          2HE       TYR  10  -2.597  -7.741   3.566
   67    HH   TYR  10           HH       TYR  10  -1.066  -9.256   3.584
   68    H    GLU  11           H        GLU  11   0.547  -2.126   1.172
   69    HA   GLU  11           HA       GLU  11   2.036  -3.677   2.898
   70   1HB   GLU  11          1HB       GLU  11   2.669  -1.378   1.038
   71   2HB   GLU  11          2HB       GLU  11   3.928  -2.009   2.080
   72   1HG   GLU  11          1HG       GLU  11   2.252  -3.766   0.229
   73   2HG   GLU  11          2HG       GLU  11   3.797  -3.080  -0.236
   74    H    VAL  12           H        VAL  12   0.884  -0.302   3.114
   75    HA   VAL  12           HA       VAL  12   2.620   0.353   5.287
   76    HB   VAL  12           HB       VAL  12   0.290   1.669   3.910
   77   1HG1  VAL  12          2HG1      VAL  12   1.765   2.629   6.380
   78   2HG1  VAL  12          3HG1      VAL  12   0.795   3.689   5.329
   79   3HG1  VAL  12          1HG1      VAL  12   0.018   2.341   6.193
   80   1HG2  VAL  12          3HG2      VAL  12   2.516   1.623   2.792
   81   2HG2  VAL  12          1HG2      VAL  12   1.951   3.269   3.170
   82   3HG2  VAL  12          2HG2      VAL  12   3.198   2.501   4.183
   83    H    HIS  13           H        HIS  13  -0.878  -0.495   4.885
   84    HA   HIS  13           HA       HIS  13  -1.501   0.024   7.562
   85   1HB   HIS  13          1HB       HIS  13  -3.120   0.008   5.693
   86   2HB   HIS  13          2HB       HIS  13  -2.932  -1.728   5.544
   87    HD2  HIS  13          2HD       HIS  13  -3.151  -0.557   9.224
   88    HE1  HIS  13          1HE       HIS  13  -7.017  -1.964   8.135
   89    HE2  HIS  13          2HE       HIS  13  -5.455  -1.241  10.068
   90    H    HIS  14           H        HIS  14  -0.629  -2.991   5.774
   91    HA   HIS  14           HA       HIS  14  -0.593  -4.364   8.355
   92   1HB   HIS  14          1HB       HIS  14  -0.650  -5.533   5.559
   93   2HB   HIS  14          2HB       HIS  14  -0.720  -6.436   7.059
   94    HD2  HIS  14          2HD       HIS  14  -3.020  -3.959   8.190
   95    HE1  HIS  14          1HE       HIS  14  -5.452  -6.119   5.445
   96    HE2  HIS  14          2HE       HIS  14  -5.401  -4.479   7.446
   97    H    GLN  15           H        GLN  15   1.484  -2.858   8.495
   98    HA   GLN  15           HA       GLN  15   3.595  -3.214   6.820
   99   1HB   GLN  15          1HB       GLN  15   4.993  -2.420   8.791
  100   2HB   GLN  15          2HB       GLN  15   3.615  -1.409   8.402
  101   1HG   GLN  15          1HG       GLN  15   2.775  -1.701  10.485
  102   2HG   GLN  15          2HG       GLN  15   2.708  -3.435  10.241
  103   1HE2  GLN  15          1HE2      GLN  15   4.480  -4.739  10.802
  104   2HE2  GLN  15          2HE2      GLN  15   5.650  -4.240  11.978
  105    H    LYS  16           H        LYS  16   5.158  -4.781   6.499
  106    HA   LYS  16           HA       LYS  16   5.586  -6.834   8.448
  107   1HB   LYS  16          1HB       LYS  16   4.741  -8.686   7.077
  108   2HB   LYS  16          2HB       LYS  16   3.456  -7.611   7.589
  109   1HG   LYS  16          1HG       LYS  16   2.884  -7.716   5.358
  110   2HG   LYS  16          2HG       LYS  16   4.048  -6.411   5.233
  111   1HD   LYS  16          1HD       LYS  16   5.796  -8.425   4.969
  112   2HD   LYS  16          2HD       LYS  16   4.371  -9.321   4.483
  113   1HE   LYS  16          1HE       LYS  16   5.200  -8.440   2.439
  114   2HE   LYS  16          2HE       LYS  16   3.886  -7.356   2.849
  115   1HZ   LYS  16          3HZ       LYS  16   5.897  -6.185   4.088
  116   2HZ   LYS  16          1HZ       LYS  16   6.713  -6.858   2.844
  117   3HZ   LYS  16          2HZ       LYS  16   5.473  -5.836   2.550

  No H/Q in entry =         117
  Start of MODEL    9
    1    H1   ASP   1          3HN       ASP   1   0.453   4.704  -9.468
    2    H2   ASP   1          2HN       ASP   1   0.682   5.013 -11.078
    3    H3   ASP   1          1HN       ASP   1   0.028   6.176 -10.098
    4    HA   ASP   1           HA       ASP   1  -1.703   5.318 -11.323
    5   1HB   ASP   1          1HB       ASP   1  -0.591   2.664 -10.221
    6   2HB   ASP   1          2HB       ASP   1  -2.045   2.781 -11.191
    7    H    ALA   2           H        ALA   2  -3.823   4.318 -10.421
    8    HA   ALA   2           HA       ALA   2  -4.130   4.938  -7.661
    9   1HB   ALA   2          3HB       ALA   2  -5.928   3.492  -9.650
   10   2HB   ALA   2          1HB       ALA   2  -6.427   4.079  -8.045
   11   3HB   ALA   2          2HB       ALA   2  -5.934   5.238  -9.303
   12    H    GLU   3           H        GLU   3  -3.638   1.972  -9.628
   13    HA   GLU   3           HA       GLU   3  -4.289   0.183  -7.617
   14   1HB   GLU   3          1HB       GLU   3  -4.058  -0.332 -10.076
   15   2HB   GLU   3          2HB       GLU   3  -2.317  -0.215  -9.910
   16   1HG   GLU   3          1HG       GLU   3  -2.250  -2.099  -8.371
   17   2HG   GLU   3          2HG       GLU   3  -3.995  -2.114  -8.214
   18    H    PHE   4           H        PHE   4  -1.167   1.726  -8.566
   19    HA   PHE   4           HA       PHE   4   0.494   0.312  -6.873
   20   1HB   PHE   4          1HB       PHE   4   1.321   1.854  -8.594
   21   2HB   PHE   4          2HB       PHE   4   0.381   3.183  -7.945
   22    HD1  PHE   4          1HD       PHE   4   1.218   4.532  -6.162
   23    HD2  PHE   4          2HD       PHE   4   3.354   1.078  -7.392
   24    HE1  PHE   4          1HE       PHE   4   3.202   5.281  -4.819
   25    HE2  PHE   4          2HE       PHE   4   5.338   1.827  -6.050
   26    HZ   PHE   4           HZ       PHE   4   5.239   3.920  -4.779
   27    H    ARG   5           H        ARG   5  -1.456   3.302  -6.274
   28    HA   ARG   5           HA       ARG   5  -0.385   3.745  -3.754
   29   1HB   ARG   5          1HB       ARG   5  -2.951   4.615  -5.142
   30   2HB   ARG   5          2HB       ARG   5  -2.642   5.082  -3.481
   31   1HG   ARG   5          1HG       ARG   5  -0.481   6.129  -4.167
   32   2HG   ARG   5          2HG       ARG   5  -0.762   5.640  -5.826
   33   1HD   ARG   5          1HD       ARG   5  -2.705   7.415  -4.276
   34   2HD   ARG   5          2HD       ARG   5  -1.405   8.061  -5.256
   35    HE   ARG   5           HE       ARG   5  -2.746   6.264  -6.939
   36   1HH1  ARG   5          1HH1      ARG   5  -3.586   9.166  -5.134
   37   2HH1  ARG   5          2HH1      ARG   5  -4.846   9.636  -6.227
   38   1HH2  ARG   5          2HH2      ARG   5  -4.405   6.886  -8.383
   39   2HH2  ARG   5          1HH2      ARG   5  -5.322   8.324  -8.081
   40    H    HIS   6           H        HIS   6  -3.107   1.769  -4.973
   41    HA   HIS   6           HA       HIS   6  -4.333   1.344  -2.487
   42   1HB   HIS   6          1HB       HIS   6  -5.388   1.013  -4.717
   43   2HB   HIS   6          2HB       HIS   6  -4.377  -0.396  -4.968
   44    HD2  HIS   6          2HD       HIS   6  -5.661  -0.303  -1.354
   45    HE1  HIS   6          1HE       HIS   6  -8.330  -2.819  -3.512
   46    HE2  HIS   6          2HE       HIS   6  -7.532  -2.025  -1.182
   47    H    ASP   7           H        ASP   7  -1.889  -0.530  -4.392
   48    HA   ASP   7           HA       ASP   7  -1.736  -2.641  -2.630
   49   1HB   ASP   7          1HB       ASP   7   0.101  -1.423  -4.693
   50   2HB   ASP   7          2HB       ASP   7   0.762  -2.650  -3.632
   51    H    SER   8           H        SER   8   0.141   0.454  -2.917
   52    HA   SER   8           HA       SER   8   2.018  -0.091  -0.996
   53   1HB   SER   8          1HB       SER   8   2.089   1.817  -2.607
   54   2HB   SER   8          2HB       SER   8   0.794   2.607  -1.729
   55    HG   SER   8           HG       SER   8   2.906   3.408  -1.108
   56    H    GLY   9           H        GLY   9  -1.277   1.364  -0.736
   57   1HA   GLY   9          2HA       GLY   9  -2.614   1.748   1.027
   58   2HA   GLY   9          1HA       GLY   9  -1.173   2.139   1.945
   59    H    TYR  10           H        TYR  10  -2.220  -0.975   0.397
   60    HA   TYR  10           HA       TYR  10  -3.004  -2.208   2.784
   61   1HB   TYR  10          1HB       TYR  10  -3.704  -3.237   0.746
   62   2HB   TYR  10          2HB       TYR  10  -2.181  -2.899  -0.051
   63    HD1  TYR  10          1HD       TYR  10  -0.720  -4.664  -0.456
   64    HD2  TYR  10          2HD       TYR  10  -3.551  -5.011   2.733
   65    HE1  TYR  10          1HE       TYR  10   0.014  -7.065  -0.056
   66    HE2  TYR  10          2HE       TYR  10  -2.807  -7.411   3.122
   67    HH   TYR  10           HH       TYR  10  -0.254  -8.856   1.111
   68    H    GLU  11           H        GLU  11   0.128  -2.205   0.970
   69    HA   GLU  11           HA       GLU  11   1.391  -4.087   2.505
   70   1HB   GLU  11          1HB       GLU  11   2.356  -1.725   0.878
   71   2HB   GLU  11          2HB       GLU  11   3.511  -2.675   1.791
   72   1HG   GLU  11          1HG       GLU  11   2.771  -4.742   0.635
   73   2HG   GLU  11          2HG       GLU  11   1.538  -3.845  -0.228
   74    H    VAL  12           H        VAL  12   1.228  -0.490   2.929
   75    HA   VAL  12           HA       VAL  12   2.973  -0.458   5.135
   76    HB   VAL  12           HB       VAL  12   0.931   1.460   4.022
   77   1HG1  VAL  12          2HG1      VAL  12   2.778   1.844   6.398
   78   2HG1  VAL  12          3HG1      VAL  12   1.996   3.180   5.520
   79   3HG1  VAL  12          1HG1      VAL  12   1.003   1.969   6.365
   80   1HG2  VAL  12          1HG2      VAL  12   2.967   1.028   2.682
   81   2HG2  VAL  12          2HG2      VAL  12   2.883   2.706   3.269
   82   3HG2  VAL  12          3HG2      VAL  12   3.967   1.539   4.064
   83    H    HIS  13           H        HIS  13  -0.596  -0.721   4.770
   84    HA   HIS  13           HA       HIS  13  -1.215  -0.329   7.447
   85   1HB   HIS  13          1HB       HIS  13  -2.905  -0.176   5.764
   86   2HB   HIS  13          2HB       HIS  13  -2.616  -1.816   5.219
   87    HD2  HIS  13          2HD       HIS  13  -3.155  -0.982   9.048
   88    HE1  HIS  13          1HE       HIS  13  -6.449  -3.301   7.677
   89    HE2  HIS  13          2HE       HIS  13  -5.259  -2.253   9.721
   90    H    HIS  14           H        HIS  14  -0.189  -3.236   5.611
   91    HA   HIS  14           HA       HIS  14  -0.690  -4.883   7.937
   92   1HB   HIS  14          1HB       HIS  14   0.088  -5.463   5.077
   93   2HB   HIS  14          2HB       HIS  14   0.125  -6.703   6.315
   94    HD2  HIS  14          2HD       HIS  14  -2.752  -4.072   5.421
   95    HE1  HIS  14          1HE       HIS  14  -4.418  -7.980   5.670
   96    HE2  HIS  14          2HE       HIS  14  -4.887  -5.460   5.320
   97    H    GLN  15           H        GLN  15   1.548  -2.688   7.464
   98    HA   GLN  15           HA       GLN  15   3.529  -4.399   8.728
   99   1HB   GLN  15          1HB       GLN  15   4.011  -2.342   6.543
  100   2HB   GLN  15          2HB       GLN  15   5.292  -2.847   7.626
  101   1HG   GLN  15          1HG       GLN  15   3.625  -4.851   6.046
  102   2HG   GLN  15          2HG       GLN  15   5.081  -4.130   5.390
  103   1HE2  GLN  15          2HE2      GLN  15   3.725  -6.396   7.589
  104   2HE2  GLN  15          1HE2      GLN  15   5.189  -7.151   8.122
  105    H    LYS  16           H        LYS  16   1.455  -2.834   9.971
  106    HA   LYS  16           HA       LYS  16   3.084  -0.820  11.306
  107   1HB   LYS  16          1HB       LYS  16   1.943   0.405   9.534
  108   2HB   LYS  16          2HB       LYS  16   0.395  -0.255  10.023
  109   1HG   LYS  16          1HG       LYS  16   0.498   0.889  12.177
  110   2HG   LYS  16          2HG       LYS  16   2.161   1.370  11.907
  111   1HD   LYS  16          1HD       LYS  16   1.498   2.830  10.043
  112   2HD   LYS  16          2HD       LYS  16  -0.154   2.252  10.121
  113   1HE   LYS  16          1HE       LYS  16  -0.009   4.424  11.254
  114   2HE   LYS  16          2HE       LYS  16  -0.369   3.184  12.438
  115   1HZ   LYS  16          2HZ       LYS  16   2.308   4.264  11.887
  116   2HZ   LYS  16          3HZ       LYS  16   1.380   4.637  13.178
  117   3HZ   LYS  16          1HZ       LYS  16   1.962   3.122  13.001

  No H/Q in entry =         117
  Start of MODEL   10
    1    H1   ASP   1          3HN       ASP   1   0.777   5.158  -9.596
    2    H2   ASP   1          2HN       ASP   1   0.967   5.380 -11.226
    3    H3   ASP   1          1HN       ASP   1   0.230   6.548 -10.312
    4    HA   ASP   1           HA       ASP   1  -1.428   5.466 -11.471
    5   1HB   ASP   1          1HB       ASP   1  -0.120   3.002 -10.161
    6   2HB   ASP   1          2HB       ASP   1  -1.576   2.930 -11.134
    7    H    ALA   2           H        ALA   2  -3.506   4.593 -10.506
    8    HA   ALA   2           HA       ALA   2  -3.790   5.200  -7.741
    9   1HB   ALA   2          3HB       ALA   2  -5.606   3.737  -9.701
   10   2HB   ALA   2          1HB       ALA   2  -6.086   4.353  -8.102
   11   3HB   ALA   2          2HB       ALA   2  -5.605   5.489  -9.386
   12    H    GLU   3           H        GLU   3  -3.366   2.228  -9.728
   13    HA   GLU   3           HA       GLU   3  -4.002   0.426  -7.753
   14   1HB   GLU   3          1HB       GLU   3  -1.936   0.031  -9.959
   15   2HB   GLU   3          2HB       GLU   3  -2.842  -1.226  -9.141
   16   1HG   GLU   3          1HG       GLU   3  -3.962   0.934 -10.982
   17   2HG   GLU   3          2HG       GLU   3  -3.899  -0.789 -11.299
   18    H    PHE   4           H        PHE   4  -0.832   1.928  -8.636
   19    HA   PHE   4           HA       PHE   4   0.769   0.430  -6.969
   20   1HB   PHE   4          1HB       PHE   4   1.633   1.986  -8.670
   21   2HB   PHE   4          2HB       PHE   4   0.773   3.335  -7.955
   22    HD1  PHE   4          1HD       PHE   4   1.703   4.565  -6.127
   23    HD2  PHE   4          2HD       PHE   4   3.651   1.074  -7.551
   24    HE1  PHE   4          1HE       PHE   4   3.746   5.163  -4.798
   25    HE2  PHE   4          2HE       PHE   4   5.694   1.672  -6.222
   26    HZ   PHE   4           HZ       PHE   4   5.717   3.709  -4.861
   27    H    ARG   5           H        ARG   5  -1.146   3.414  -6.289
   28    HA   ARG   5           HA       ARG   5   0.034   3.812  -3.792
   29   1HB   ARG   5          1HB       ARG   5  -2.493   4.836  -5.141
   30   2HB   ARG   5          2HB       ARG   5  -2.151   5.265  -3.477
   31   1HG   ARG   5          1HG       ARG   5   0.059   6.202  -4.162
   32   2HG   ARG   5          2HG       ARG   5  -0.257   5.751  -5.826
   33   1HD   ARG   5          1HD       ARG   5  -2.105   7.599  -4.249
   34   2HD   ARG   5          2HD       ARG   5  -0.765   8.198  -5.205
   35    HE   ARG   5           HE       ARG   5  -2.142   6.540  -6.965
   36   1HH1  ARG   5          1HH1      ARG   5  -2.989   9.334  -5.002
   37   2HH1  ARG   5          2HH1      ARG   5  -4.253   9.858  -6.063
   38   1HH2  ARG   5          1HH2      ARG   5  -3.808   7.232  -8.368
   39   2HH2  ARG   5          2HH2      ARG   5  -4.719   8.657  -7.994
   40    H    HIS   6           H        HIS   6  -2.827   2.015  -4.973
   41    HA   HIS   6           HA       HIS   6  -4.017   1.642  -2.458
   42   1HB   HIS   6          1HB       HIS   6  -5.132   1.420  -4.688
   43   2HB   HIS   6          2HB       HIS   6  -4.256  -0.076  -4.943
   44    HD2  HIS   6          2HD       HIS   6  -5.429   0.106  -1.307
   45    HE1  HIS   6          1HE       HIS   6  -8.414  -2.086  -3.403
   46    HE2  HIS   6          2HE       HIS   6  -7.462  -1.414  -1.093
   47    H    ASP   7           H        ASP   7  -1.734  -0.337  -4.449
   48    HA   ASP   7           HA       ASP   7  -1.697  -2.493  -2.721
   49   1HB   ASP   7          1HB       ASP   7   0.326  -1.388  -4.710
   50   2HB   ASP   7          2HB       ASP   7   0.642  -2.861  -3.815
   51    H    SER   8           H        SER   8   0.243   0.545  -2.958
   52    HA   SER   8           HA       SER   8   2.177  -0.120  -1.109
   53   1HB   SER   8          1HB       SER   8   1.001   2.600  -1.834
   54   2HB   SER   8          2HB       SER   8   2.465   2.386  -0.894
   55    HG   SER   8           HG       SER   8   1.999   1.606  -3.639
   56    H    GLY   9           H        GLY   9  -1.023   1.541  -0.741
   57   1HA   GLY   9          2HA       GLY   9  -2.298   1.957   1.062
   58   2HA   GLY   9          1HA       GLY   9  -0.817   2.156   1.978
   59    H    TYR  10           H        TYR  10  -2.075  -0.779   0.262
   60    HA   TYR  10           HA       TYR  10  -3.080  -2.076   2.503
   61   1HB   TYR  10          1HB       TYR  10  -3.254  -2.565  -0.051
   62   2HB   TYR  10          2HB       TYR  10  -1.630  -3.217   0.035
   63    HD1  TYR  10          1HD       TYR  10  -1.218  -5.427   0.863
   64    HD2  TYR  10          2HD       TYR  10  -5.125  -3.713   1.177
   65    HE1  TYR  10          1HE       TYR  10  -2.171  -7.698   1.494
   66    HE2  TYR  10          2HE       TYR  10  -6.065  -5.990   1.807
   67    HH   TYR  10           HH       TYR  10  -5.655  -8.090   2.082
   68    H    GLU  11           H        GLU  11   0.233  -2.056   1.062
   69    HA   GLU  11           HA       GLU  11   1.139  -4.175   2.629
   70   1HB   GLU  11          1HB       GLU  11   2.182  -2.392   0.605
   71   2HB   GLU  11          2HB       GLU  11   3.341  -2.481   1.916
   72   1HG   GLU  11          1HG       GLU  11   2.954  -5.078   1.797
   73   2HG   GLU  11          2HG       GLU  11   2.237  -4.755   0.231
   74    H    VAL  12           H        VAL  12   1.035  -0.626   3.090
   75    HA   VAL  12           HA       VAL  12   2.773  -0.650   5.343
   76    HB   VAL  12           HB       VAL  12   0.888   1.348   4.105
   77   1HG1  VAL  12          1HG1      VAL  12   2.555   1.658   6.620
   78   2HG1  VAL  12          2HG1      VAL  12   1.909   3.027   5.684
   79   3HG1  VAL  12          3HG1      VAL  12   0.796   1.864   6.443
   80   1HG2  VAL  12          2HG2      VAL  12   3.020   0.819   2.938
   81   2HG2  VAL  12          3HG2      VAL  12   2.923   2.511   3.482
   82   3HG2  VAL  12          1HG2      VAL  12   3.912   1.340   4.388
   83    H    HIS  13           H        HIS  13  -0.740  -0.956   4.768
   84    HA   HIS  13           HA       HIS  13  -1.558  -0.490   7.385
   85   1HB   HIS  13          1HB       HIS  13  -3.059  -0.484   5.454
   86   2HB   HIS  13          2HB       HIS  13  -2.799  -2.199   5.211
   87    HD2  HIS  13          2HD       HIS  13  -4.859  -3.634   6.252
   88    HE1  HIS  13          1HE       HIS  13  -5.926  -1.011   9.428
   89    HE2  HIS  13          2HE       HIS  13  -6.485  -3.199   8.166
   90    H    HIS  14           H        HIS  14  -0.274  -3.394   5.725
   91    HA   HIS  14           HA       HIS  14  -0.671  -5.060   7.998
   92   1HB   HIS  14          1HB       HIS  14   0.997  -5.348   5.489
   93   2HB   HIS  14          2HB       HIS  14   0.902  -6.582   6.729
   94    HD2  HIS  14          2HD       HIS  14  -2.573  -5.121   6.379
   95    HE1  HIS  14          1HE       HIS  14  -2.445  -8.391   3.659
   96    HE2  HIS  14          2HE       HIS  14  -3.943  -6.705   4.927
   97    H    GLN  15           H        GLN  15   2.092  -3.191   6.581
   98    HA   GLN  15           HA       GLN  15   3.743  -4.258   8.701
   99   1HB   GLN  15          1HB       GLN  15   4.429  -2.720   6.158
  100   2HB   GLN  15          2HB       GLN  15   5.623  -3.248   7.327
  101   1HG   GLN  15          1HG       GLN  15   5.109  -5.586   6.942
  102   2HG   GLN  15          2HG       GLN  15   3.662  -5.190   6.035
  103   1HE2  GLN  15          2HE2      GLN  15   3.927  -3.944   4.038
  104   2HE2  GLN  15          1HE2      GLN  15   5.270  -4.325   3.011
  105    H    LYS  16           H        LYS  16   2.110  -2.665  10.013
  106    HA   LYS  16           HA       LYS  16   3.050   0.009  10.180
  107   1HB   LYS  16          1HB       LYS  16   1.453  -1.729  12.080
  108   2HB   LYS  16          2HB       LYS  16   1.805  -0.037  12.367
  109   1HG   LYS  16          1HG       LYS  16   0.776   0.421  10.030
  110   2HG   LYS  16          2HG       LYS  16   0.191  -1.230  10.075
  111   1HD   LYS  16          1HD       LYS  16  -0.988  -0.736  12.241
  112   2HD   LYS  16          2HD       LYS  16  -0.430   0.923  12.153
  113   1HE   LYS  16          1HE       LYS  16  -2.597   1.058  11.220
  114   2HE   LYS  16          2HE       LYS  16  -1.575   0.980   9.798
  115   1HZ   LYS  16          1HZ       LYS  16  -1.956  -1.444   9.821
  116   2HZ   LYS  16          2HZ       LYS  16  -3.049  -1.245  11.018
  117   3HZ   LYS  16          3HZ       LYS  16  -3.310  -0.571   9.553

  No H/Q in entry =         117
  Start of MODEL   11
    1    H1   ASP   1          3HN       ASP   1  -2.984   2.304 -12.123
    2    H2   ASP   1          2HN       ASP   1  -2.504   3.371 -13.295
    3    H3   ASP   1          1HN       ASP   1  -1.776   3.392 -11.808
    4    HA   ASP   1           HA       ASP   1  -3.226   5.204 -11.972
    5   1HB   ASP   1          1HB       ASP   1  -5.230   2.915 -12.456
    6   2HB   ASP   1          2HB       ASP   1  -5.695   4.595 -12.281
    7    H    ALA   2           H        ALA   2  -4.905   2.220 -10.748
    8    HA   ALA   2           HA       ALA   2  -5.097   3.565  -8.165
    9   1HB   ALA   2          1HB       ALA   2  -6.492   1.110  -9.308
   10   2HB   ALA   2          2HB       ALA   2  -6.828   1.846  -7.723
   11   3HB   ALA   2          3HB       ALA   2  -7.168   2.754  -9.215
   12    H    GLU   3           H        GLU   3  -3.286   1.101  -9.853
   13    HA   GLU   3           HA       GLU   3  -3.449  -0.856  -7.878
   14   1HB   GLU   3          1HB       GLU   3  -1.361  -0.536 -10.080
   15   2HB   GLU   3          2HB       GLU   3  -1.703  -2.014  -9.203
   16   1HG   GLU   3          1HG       GLU   3  -3.176  -2.468 -10.884
   17   2HG   GLU   3          2HG       GLU   3  -4.234  -1.320 -10.088
   18    H    PHE   4           H        PHE   4  -0.923   1.596  -8.708
   19    HA   PHE   4           HA       PHE   4   1.030   0.703  -6.976
   20   1HB   PHE   4          1HB       PHE   4   1.396   2.423  -8.703
   21   2HB   PHE   4          2HB       PHE   4   0.144   3.446  -8.027
   22    HD1  PHE   4          1HD       PHE   4   0.591   4.872  -6.136
   23    HD2  PHE   4          2HD       PHE   4   3.592   2.259  -7.612
   24    HE1  PHE   4          1HE       PHE   4   2.319   6.096  -4.789
   25    HE2  PHE   4          2HE       PHE   4   5.320   3.483  -6.264
   26    HZ   PHE   4           HZ       PHE   4   4.663   5.387  -4.869
   27    H    ARG   5           H        ARG   5  -1.725   2.977  -6.420
   28    HA   ARG   5           HA       ARG   5  -0.784   3.677  -3.867
   29   1HB   ARG   5          1HB       ARG   5  -3.410   4.076  -5.356
   30   2HB   ARG   5          2HB       ARG   5  -3.247   4.589  -3.688
   31   1HG   ARG   5          1HG       ARG   5  -1.314   6.028  -4.290
   32   2HG   ARG   5          2HG       ARG   5  -1.391   5.471  -5.950
   33   1HD   ARG   5          1HD       ARG   5  -3.821   6.754  -4.648
   34   2HD   ARG   5          2HD       ARG   5  -2.547   7.751  -5.321
   35    HE   ARG   5           HE       ARG   5  -3.117   5.903  -7.338
   36   1HH1  ARG   5          2HH1      ARG   5  -4.974   8.277  -5.522
   37   2HH1  ARG   5          1HH1      ARG   5  -6.101   8.566  -6.805
   38   1HH2  ARG   5          1HH2      ARG   5  -4.571   6.325  -9.051
   39   2HH2  ARG   5          2HH2      ARG   5  -5.889   7.423  -8.815
   40    H    HIS   6           H        HIS   6  -3.024   1.237  -5.206
   41    HA   HIS   6           HA       HIS   6  -4.293   0.595  -2.790
   42   1HB   HIS   6          1HB       HIS   6  -5.363  -0.016  -4.802
   43   2HB   HIS   6          2HB       HIS   6  -3.937  -0.820  -5.429
   44    HD2  HIS   6          2HD       HIS   6  -3.571  -3.481  -4.580
   45    HE1  HIS   6          1HE       HIS   6  -7.184  -3.743  -2.348
   46    HE2  HIS   6          2HE       HIS   6  -5.196  -5.036  -3.384
   47    H    ASP   7           H        ASP   7  -1.517  -0.932  -4.568
   48    HA   ASP   7           HA       ASP   7  -1.187  -2.954  -2.713
   49   1HB   ASP   7          1HB       ASP   7   0.811  -1.643  -4.615
   50   2HB   ASP   7          2HB       ASP   7   1.138  -3.129  -3.744
   51    H    SER   8           H        SER   8   0.121   0.381  -3.025
   52    HA   SER   8           HA       SER   8   2.102   0.183  -1.108
   53   1HB   SER   8          1HB       SER   8   1.979   2.066  -2.661
   54   2HB   SER   8          2HB       SER   8   0.422   2.554  -2.024
   55    HG   SER   8           HG       SER   8   2.210   3.830  -1.172
   56    H    GLY   9           H        GLY   9  -1.348   1.302  -0.875
   57   1HA   GLY   9          2HA       GLY   9  -2.718   1.576   0.884
   58   2HA   GLY   9          1HA       GLY   9  -1.304   2.009   1.824
   59    H    TYR  10           H        TYR  10  -2.103  -1.123   0.182
   60    HA   TYR  10           HA       TYR  10  -3.009  -2.498   2.393
   61   1HB   TYR  10          1HB       TYR  10  -2.740  -3.008  -0.219
   62   2HB   TYR  10          2HB       TYR  10  -1.152  -3.607   0.218
   63    HD1  TYR  10          1HD       TYR  10  -0.925  -5.619   1.670
   64    HD2  TYR  10          2HD       TYR  10  -4.738  -4.270   0.275
   65    HE1  TYR  10          1HE       TYR  10  -1.943  -7.877   2.246
   66    HE2  TYR  10          2HE       TYR  10  -5.743  -6.531   0.857
   67    HH   TYR  10           HH       TYR  10  -3.708  -9.113   2.213
   68    H    GLU  11           H        GLU  11   0.378  -2.206   1.116
   69    HA   GLU  11           HA       GLU  11   1.394  -3.973   3.025
   70   1HB   GLU  11          1HB       GLU  11   2.443  -2.219   0.884
   71   2HB   GLU  11          2HB       GLU  11   3.559  -2.420   2.220
   72   1HG   GLU  11          1HG       GLU  11   2.173  -4.772   0.855
   73   2HG   GLU  11          2HG       GLU  11   3.736  -4.164   0.346
   74    H    VAL  12           H        VAL  12   0.988  -0.412   2.890
   75    HA   VAL  12           HA       VAL  12   2.727   0.220   4.975
   76    HB   VAL  12           HB       VAL  12   0.384   1.531   3.645
   77   1HG1  VAL  12          2HG1      VAL  12   1.837   2.553   6.103
   78   2HG1  VAL  12          3HG1      VAL  12   0.891   3.592   5.011
   79   3HG1  VAL  12          1HG1      VAL  12   0.090   2.275   5.901
   80   1HG2  VAL  12          1HG2      VAL  12   2.665   1.423   2.588
   81   2HG2  VAL  12          2HG2      VAL  12   2.031   3.070   2.823
   82   3HG2  VAL  12          3HG2      VAL  12   3.269   2.425   3.929
   83    H    HIS  13           H        HIS  13  -0.727  -0.771   4.906
   84    HA   HIS  13           HA       HIS  13  -1.087  -0.224   7.672
   85   1HB   HIS  13          1HB       HIS  13  -2.713  -1.589   5.533
   86   2HB   HIS  13          2HB       HIS  13  -3.212  -1.652   7.212
   87    HD2  HIS  13          2HD       HIS  13  -4.269   0.332   4.386
   88    HE1  HIS  13          1HE       HIS  13  -4.017   3.262   7.461
   89    HE2  HIS  13          2HE       HIS  13  -4.875   2.706   5.084
   90    H    HIS  14           H        HIS  14  -0.246  -3.083   5.664
   91    HA   HIS  14           HA       HIS  14  -0.905  -4.914   7.715
   92   1HB   HIS  14          1HB       HIS  14   0.428  -5.092   5.024
   93   2HB   HIS  14          2HB       HIS  14   0.451  -6.472   6.104
   94    HD2  HIS  14          2HD       HIS  14  -2.690  -4.124   5.390
   95    HE1  HIS  14          1HE       HIS  14  -3.670  -8.137   4.366
   96    HE2  HIS  14          2HE       HIS  14  -4.533  -5.712   4.633
   97    H    GLN  15           H        GLN  15   1.950  -3.028   6.849
   98    HA   GLN  15           HA       GLN  15   3.712  -4.892   8.121
   99   1HB   GLN  15          1HB       GLN  15   4.129  -2.221   6.724
  100   2HB   GLN  15          2HB       GLN  15   5.443  -3.074   7.510
  101   1HG   GLN  15          1HG       GLN  15   3.673  -4.458   5.458
  102   2HG   GLN  15          2HG       GLN  15   5.054  -3.500   4.964
  103   1HE2  GLN  15          1HE2      GLN  15   5.526  -5.735   4.103
  104   2HE2  GLN  15          2HE2      GLN  15   6.513  -6.768   5.083
  105    H    LYS  16           H        LYS  16   1.774  -3.988   9.953
  106    HA   LYS  16           HA       LYS  16   1.776  -3.488  12.105
  107   1HB   LYS  16          1HB       LYS  16   4.762  -3.092  11.747
  108   2HB   LYS  16          2HB       LYS  16   3.935  -3.107  13.292
  109   1HG   LYS  16          1HG       LYS  16   3.787  -5.381  13.309
  110   2HG   LYS  16          2HG       LYS  16   3.174  -5.433  11.668
  111   1HD   LYS  16          1HD       LYS  16   6.119  -5.046  12.385
  112   2HD   LYS  16          2HD       LYS  16   5.406  -6.590  11.963
  113   1HE   LYS  16          1HE       LYS  16   4.713  -5.644   9.737
  114   2HE   LYS  16          2HE       LYS  16   5.469  -4.121  10.161
  115   1HZ   LYS  16          1HZ       LYS  16   6.911  -6.678  10.092
  116   2HZ   LYS  16          2HZ       LYS  16   6.880  -5.617   8.851
  117   3HZ   LYS  16          3HZ       LYS  16   7.563  -5.192  10.272

  No H/Q in entry =         117
  Start of MODEL   12
    1    H1   ASP   1          3HN       ASP   1   0.470   3.565  -9.891
    2    H2   ASP   1          2HN       ASP   1   0.777   3.729 -11.510
    3    H3   ASP   1          1HN       ASP   1  -0.245   4.787 -10.750
    4    HA   ASP   1           HA       ASP   1  -1.595   3.387 -11.929
    5   1HB   ASP   1          1HB       ASP   1   0.104   1.245 -10.508
    6   2HB   ASP   1          2HB       ASP   1  -1.266   0.868 -11.534
    7    H    ALA   2           H        ALA   2  -3.495   2.078 -11.075
    8    HA   ALA   2           HA       ALA   2  -4.191   2.852  -8.445
    9   1HB   ALA   2          3HB       ALA   2  -5.399   0.810 -10.356
   10   2HB   ALA   2          1HB       ALA   2  -6.180   1.432  -8.882
   11   3HB   ALA   2          2HB       ALA   2  -5.838   2.531 -10.239
   12    H    GLU   3           H        GLU   3  -3.016  -0.202  -9.977
   13    HA   GLU   3           HA       GLU   3  -3.385  -1.804  -7.774
   14   1HB   GLU   3          1HB       GLU   3  -2.860  -2.572 -10.107
   15   2HB   GLU   3          2HB       GLU   3  -1.208  -2.027  -9.899
   16   1HG   GLU   3          1HG       GLU   3  -0.805  -3.631  -8.120
   17   2HG   GLU   3          2HG       GLU   3  -2.508  -4.027  -8.001
   18    H    PHE   4           H        PHE   4  -0.566   0.226  -8.768
   19    HA   PHE   4           HA       PHE   4   1.208  -0.600  -6.828
   20   1HB   PHE   4          1HB       PHE   4   1.799   0.868  -8.722
   21   2HB   PHE   4          2HB       PHE   4   0.617   2.065  -8.231
   22    HD1  PHE   4          1HD       PHE   4   3.894   0.593  -7.418
   23    HD2  PHE   4          2HD       PHE   4   1.138   3.708  -6.575
   24    HE1  PHE   4          1HE       PHE   4   5.667   1.812  -6.126
   25    HE2  PHE   4          2HE       PHE   4   2.911   4.927  -5.283
   26    HZ   PHE   4           HZ       PHE   4   5.154   3.965  -5.073
   27    H    ARG   5           H        ARG   5  -1.365   1.936  -6.704
   28    HA   ARG   5           HA       ARG   5  -0.518   2.923  -4.239
   29   1HB   ARG   5          1HB       ARG   5  -3.065   3.150  -5.877
   30   2HB   ARG   5          2HB       ARG   5  -3.019   3.824  -4.261
   31   1HG   ARG   5          1HG       ARG   5  -1.057   5.217  -4.863
   32   2HG   ARG   5          2HG       ARG   5  -1.005   4.494  -6.459
   33   1HD   ARG   5          1HD       ARG   5  -3.458   5.979  -5.412
   34   2HD   ARG   5          2HD       ARG   5  -2.174   6.785  -6.290
   35    HE   ARG   5           HE       ARG   5  -2.895   4.558  -7.862
   36   1HH1  ARG   5          2HH1      ARG   5  -4.410   7.507  -6.683
   37   2HH1  ARG   5          1HH1      ARG   5  -5.540   7.602  -7.993
   38   1HH2  ARG   5          1HH2      ARG   5  -4.410   4.663  -9.571
   39   2HH2  ARG   5          2HH2      ARG   5  -5.528   5.983  -9.655
   40    H    HIS   6           H        HIS   6  -2.782   0.354  -5.273
   41    HA   HIS   6           HA       HIS   6  -4.034   0.011  -2.786
   42   1HB   HIS   6          1HB       HIS   6  -3.663  -1.815  -5.170
   43   2HB   HIS   6          2HB       HIS   6  -4.601  -2.266  -3.760
   44    HD2  HIS   6          2HD       HIS   6  -5.754  -1.496  -6.955
   45    HE1  HIS   6          1HE       HIS   6  -7.929   1.409  -4.732
   46    HE2  HIS   6          2HE       HIS   6  -7.692   0.159  -6.985
   47    H    ASP   7           H        ASP   7  -1.143  -1.495  -4.344
   48    HA   ASP   7           HA       ASP   7  -0.717  -3.364  -2.356
   49   1HB   ASP   7          1HB       ASP   7   1.073  -1.990  -4.387
   50   2HB   ASP   7          2HB       ASP   7   1.762  -3.117  -3.235
   51    H    SER   8           H        SER   8   0.475   0.016  -2.885
   52    HA   SER   8           HA       SER   8   2.272   0.046  -0.782
   53   1HB   SER   8          1HB       SER   8   2.173   1.716  -2.647
   54   2HB   SER   8          2HB       SER   8   0.692   2.368  -1.974
   55    HG   SER   8           HG       SER   8   2.137   2.577   0.089
   56    H    GLY   9           H        GLY   9  -1.252   0.685  -0.990
   57   1HA   GLY   9          2HA       GLY   9  -2.816   1.057   0.581
   58   2HA   GLY   9          1HA       GLY   9  -1.590   1.847   1.552
   59    H    TYR  10           H        TYR  10  -1.796  -1.577   0.365
   60    HA   TYR  10           HA       TYR  10  -2.639  -2.631   2.829
   61   1HB   TYR  10          1HB       TYR  10  -2.911  -3.863   0.736
   62   2HB   TYR  10          2HB       TYR  10  -1.241  -3.595   0.277
   63    HD1  TYR  10          1HD       TYR  10   0.428  -5.189   0.788
   64    HD2  TYR  10          2HD       TYR  10  -3.389  -5.443   2.703
   65    HE1  TYR  10          1HE       TYR  10   1.048  -7.465   1.738
   66    HE2  TYR  10          2HE       TYR  10  -2.757  -7.717   3.647
   67    HH   TYR  10           HH       TYR  10  -1.235  -9.233   3.814
   68    H    GLU  11           H        GLU  11   0.604  -2.108   1.348
   69    HA   GLU  11           HA       GLU  11   2.013  -3.603   3.195
   70   1HB   GLU  11          1HB       GLU  11   2.700  -1.328   1.328
   71   2HB   GLU  11          2HB       GLU  11   3.903  -1.872   2.481
   72   1HG   GLU  11          1HG       GLU  11   2.442  -3.777   0.597
   73   2HG   GLU  11          2HG       GLU  11   3.962  -3.010   0.179
   74    H    VAL  12           H        VAL  12   1.089  -0.105   3.151
   75    HA   VAL  12           HA       VAL  12   2.617   0.530   5.439
   76    HB   VAL  12           HB       VAL  12   0.410   1.877   3.895
   77   1HG1  VAL  12          1HG1      VAL  12   1.814   2.876   6.391
   78   2HG1  VAL  12          2HG1      VAL  12   0.943   3.933   5.254
   79   3HG1  VAL  12          3HG1      VAL  12   0.067   2.657   6.133
   80   1HG2  VAL  12          3HG2      VAL  12   2.690   1.685   2.893
   81   2HG2  VAL  12          1HG2      VAL  12   2.162   3.365   3.153
   82   3HG2  VAL  12          2HG2      VAL  12   3.331   2.617   4.268
   83    H    HIS  13           H        HIS  13  -0.639  -0.764   4.871
   84    HA   HIS  13           HA       HIS  13  -1.575  -0.073   7.471
   85   1HB   HIS  13          1HB       HIS  13  -3.147  -0.211   5.669
   86   2HB   HIS  13          2HB       HIS  13  -2.649  -1.841   5.265
   87    HD2  HIS  13          2HD       HIS  13  -3.248  -1.251   9.058
   88    HE1  HIS  13          1HE       HIS  13  -6.677  -3.255   7.530
   89    HE2  HIS  13          2HE       HIS  13  -5.396  -2.490   9.644
   90    H    HIS  14           H        HIS  14  -0.641  -3.190   5.832
   91    HA   HIS  14           HA       HIS  14  -1.110  -4.557   8.310
   92   1HB   HIS  14          1HB       HIS  14  -0.259  -5.491   5.559
   93   2HB   HIS  14          2HB       HIS  14  -0.473  -6.571   6.922
   94    HD2  HIS  14          2HD       HIS  14  -2.830  -3.901   5.104
   95    HE1  HIS  14          1HE       HIS  14  -5.143  -7.272   6.288
   96    HE2  HIS  14          2HE       HIS  14  -5.152  -4.950   5.146
   97    H    GLN  15           H        GLN  15   1.701  -4.016   6.072
   98    HA   GLN  15           HA       GLN  15   3.397  -5.265   8.025
   99   1HB   GLN  15          1HB       GLN  15   3.686  -4.379   5.159
  100   2HB   GLN  15          2HB       GLN  15   5.142  -4.571   6.115
  101   1HG   GLN  15          1HG       GLN  15   4.646  -6.682   4.968
  102   2HG   GLN  15          2HG       GLN  15   4.454  -6.906   6.696
  103   1HE2  GLN  15          2HE2      GLN  15   2.710  -6.166   3.708
  104   2HE2  GLN  15          1HE2      GLN  15   1.199  -6.895   4.139
  105    H    LYS  16           H        LYS  16   2.331  -3.027   9.194
  106    HA   LYS  16           HA       LYS  16   3.748  -0.655   8.620
  107   1HB   LYS  16          1HB       LYS  16   1.462  -0.920   9.722
  108   2HB   LYS  16          2HB       LYS  16   2.314  -1.336  11.196
  109   1HG   LYS  16          1HG       LYS  16   3.602   0.845  11.001
  110   2HG   LYS  16          2HG       LYS  16   2.610   1.263   9.618
  111   1HD   LYS  16          1HD       LYS  16   1.603   0.731  12.453
  112   2HD   LYS  16          2HD       LYS  16   1.710   2.299  11.678
  113   1HE   LYS  16          1HE       LYS  16  -0.050  -0.025  10.757
  114   2HE   LYS  16          2HE       LYS  16  -0.610   1.415  11.585
  115   1HZ   LYS  16          3HZ       LYS  16   0.371   2.677   9.692
  116   2HZ   LYS  16          1HZ       LYS  16   0.572   1.259   8.907
  117   3HZ   LYS  16          2HZ       LYS  16  -0.928   1.763   9.312

  No H/Q in entry =         117
  Start of MODEL   13
    1    H1   ASP   1          3HN       ASP   1   1.295   3.897 -10.248
    2    H2   ASP   1          2HN       ASP   1   1.479   3.759 -11.888
    3    H3   ASP   1          1HN       ASP   1   0.971   5.191 -11.229
    4    HA   ASP   1           HA       ASP   1  -0.885   4.229 -12.144
    5   1HB   ASP   1          1HB       ASP   1   0.023   1.826 -10.443
    6   2HB   ASP   1          2HB       ASP   1  -1.430   1.844 -11.421
    7    H    ALA   2           H        ALA   2  -3.044   3.784 -10.997
    8    HA   ALA   2           HA       ALA   2  -3.121   4.875  -8.365
    9   1HB   ALA   2          1HB       ALA   2  -5.199   3.374 -10.010
   10   2HB   ALA   2          2HB       ALA   2  -5.520   4.299  -8.524
   11   3HB   ALA   2          3HB       ALA   2  -4.958   5.137  -9.990
   12    H    GLU   3           H        GLU   3  -3.108   1.603  -9.850
   13    HA   GLU   3           HA       GLU   3  -3.924   0.276  -7.550
   14   1HB   GLU   3          1HB       GLU   3  -2.208  -0.807  -9.828
   15   2HB   GLU   3          2HB       GLU   3  -3.166  -1.761  -8.712
   16   1HG   GLU   3          1HG       GLU   3  -4.168   0.175 -10.838
   17   2HG   GLU   3          2HG       GLU   3  -4.469  -1.549 -10.733
   18    H    PHE   4           H        PHE   4  -0.762   1.445  -8.693
   19    HA   PHE   4           HA       PHE   4   0.879   0.002  -6.986
   20   1HB   PHE   4          1HB       PHE   4   1.736   1.415  -8.802
   21   2HB   PHE   4          2HB       PHE   4   0.885   2.821  -8.193
   22    HD1  PHE   4          1HD       PHE   4   1.838   4.199  -6.488
   23    HD2  PHE   4          2HD       PHE   4   3.763   0.593  -7.627
   24    HE1  PHE   4          1HE       PHE   4   3.895   4.901  -5.234
   25    HE2  PHE   4          2HE       PHE   4   5.820   1.295  -6.373
   26    HZ   PHE   4           HZ       PHE   4   5.862   3.441  -5.191
   27    H    ARG   5           H        ARG   5  -0.905   3.113  -6.493
   28    HA   ARG   5           HA       ARG   5   0.266   3.574  -4.001
   29   1HB   ARG   5          1HB       ARG   5  -2.242   4.646  -5.369
   30   2HB   ARG   5          2HB       ARG   5  -1.766   5.194  -3.773
   31   1HG   ARG   5          1HG       ARG   5   0.471   5.881  -4.691
   32   2HG   ARG   5          2HG       ARG   5  -0.036   5.364  -6.287
   33   1HD   ARG   5          1HD       ARG   5  -1.816   7.045  -6.346
   34   2HD   ARG   5          2HD       ARG   5  -1.554   7.459  -4.664
   35    HE   ARG   5           HE       ARG   5   0.388   8.678  -5.260
   36   1HH1  ARG   5          1HH2      ARG   5  -0.662   6.731  -7.994
   37   2HH1  ARG   5          2HH2      ARG   5   0.148   7.712  -9.170
   38   1HH2  ARG   5          1HH1      ARG   5   1.559   9.903  -6.799
   39   2HH2  ARG   5          2HH1      ARG   5   1.537   9.439  -8.467
   40    H    HIS   6           H        HIS   6  -2.682   1.883  -5.134
   41    HA   HIS   6           HA       HIS   6  -3.907   1.614  -2.638
   42   1HB   HIS   6          1HB       HIS   6  -4.069  -0.177  -5.079
   43   2HB   HIS   6          2HB       HIS   6  -5.177  -0.204  -3.722
   44    HD2  HIS   6          2HD       HIS   6  -6.097   0.657  -6.856
   45    HE1  HIS   6          1HE       HIS   6  -6.697   4.476  -5.077
   46    HE2  HIS   6          2HE       HIS   6  -7.164   2.956  -7.118
   47    H    ASP   7           H        ASP   7  -1.535  -0.435  -4.438
   48    HA   ASP   7           HA       ASP   7  -1.653  -2.539  -2.633
   49   1HB   ASP   7          1HB       ASP   7  -0.709  -2.636  -4.962
   50   2HB   ASP   7          2HB       ASP   7   0.650  -1.662  -4.439
   51    H    SER   8           H        SER   8   0.473   0.369  -2.980
   52    HA   SER   8           HA       SER   8   2.292  -0.287  -1.017
   53   1HB   SER   8          1HB       SER   8   2.529   1.562  -2.696
   54   2HB   SER   8          2HB       SER   8   1.315   2.486  -1.834
   55    HG   SER   8           HG       SER   8   2.809   2.207   0.105
   56    H    GLY   9           H        GLY   9  -0.892   1.402  -0.882
   57   1HA   GLY   9          2HA       GLY   9  -2.207   1.997   0.843
   58   2HA   GLY   9          1HA       GLY   9  -0.768   2.173   1.827
   59    H    TYR  10           H        TYR  10  -2.122  -0.748   0.149
   60    HA   TYR  10           HA       TYR  10  -3.228  -1.957   2.380
   61   1HB   TYR  10          1HB       TYR  10  -3.269  -2.497  -0.189
   62   2HB   TYR  10          2HB       TYR  10  -1.705  -3.254   0.040
   63    HD1  TYR  10          1HD       TYR  10  -5.304  -3.596   0.483
   64    HD2  TYR  10          2HD       TYR  10  -1.505  -5.319   1.434
   65    HE1  TYR  10          1HE       TYR  10  -6.444  -5.776   1.125
   66    HE2  TYR  10          2HE       TYR  10  -2.658  -7.492   2.073
   67    HH   TYR  10           HH       TYR  10  -6.189  -7.808   1.795
   68    H    GLU  11           H        GLU  11   0.127  -2.168   1.033
   69    HA   GLU  11           HA       GLU  11   0.899  -4.205   2.763
   70   1HB   GLU  11          1HB       GLU  11   2.212  -2.357   0.837
   71   2HB   GLU  11          2HB       GLU  11   3.264  -2.948   2.107
   72   1HG   GLU  11          1HG       GLU  11   1.551  -4.706   0.287
   73   2HG   GLU  11          2HG       GLU  11   3.274  -4.443   0.101
   74    H    VAL  12           H        VAL  12   1.055  -0.617   2.959
   75    HA   VAL  12           HA       VAL  12   2.709  -0.488   5.210
   76    HB   VAL  12           HB       VAL  12   0.716   1.332   3.896
   77   1HG1  VAL  12          1HG1      VAL  12   2.204   1.850   6.487
   78   2HG1  VAL  12          2HG1      VAL  12   1.509   3.135   5.471
   79   3HG1  VAL  12          3HG1      VAL  12   0.448   1.909   6.204
   80   1HG2  VAL  12          1HG2      VAL  12   2.983   0.912   2.901
   81   2HG2  VAL  12          2HG2      VAL  12   2.655   2.617   3.293
   82   3HG2  VAL  12          3HG2      VAL  12   3.698   1.644   4.358
   83    H    HIS  13           H        HIS  13  -0.791  -1.041   4.772
   84    HA   HIS  13           HA       HIS  13  -1.467  -0.527   7.455
   85   1HB   HIS  13          1HB       HIS  13  -2.974  -0.545   5.394
   86   2HB   HIS  13          2HB       HIS  13  -2.972  -2.293   5.516
   87    HD2  HIS  13          2HD       HIS  13  -4.241  -3.318   7.923
   88    HE1  HIS  13          1HE       HIS  13  -6.305   0.317   8.722
   89    HE2  HIS  13          2HE       HIS  13  -6.124  -2.213   9.236
   90    H    HIS  14           H        HIS  14   0.234  -3.094   5.895
   91    HA   HIS  14           HA       HIS  14  -0.289  -4.810   8.214
   92   1HB   HIS  14          1HB       HIS  14   0.257  -5.613   5.343
   93   2HB   HIS  14          2HB       HIS  14   0.216  -6.730   6.693
   94    HD2  HIS  14          2HD       HIS  14  -2.595  -5.242   8.028
   95    HE1  HIS  14          1HE       HIS  14  -4.324  -6.741   4.440
   96    HE2  HIS  14          2HE       HIS  14  -4.757  -5.879   6.841
   97    H    GLN  15           H        GLN  15   1.685  -2.618   7.923
   98    HA   GLN  15           HA       GLN  15   4.007  -4.305   8.379
   99   1HB   GLN  15          1HB       GLN  15   3.794  -1.903   6.566
  100   2HB   GLN  15          2HB       GLN  15   5.300  -2.171   7.423
  101   1HG   GLN  15          1HG       GLN  15   5.365  -4.524   6.504
  102   2HG   GLN  15          2HG       GLN  15   3.909  -4.181   5.590
  103   1HE2  GLN  15          1HE2      GLN  15   4.701  -4.322   3.578
  104   2HE2  GLN  15          2HE2      GLN  15   5.919  -3.296   2.898
  105    H    LYS  16           H        LYS  16   5.715  -3.129   9.742
  106    HA   LYS  16           HA       LYS  16   4.743  -0.873  11.237
  107   1HB   LYS  16          1HB       LYS  16   4.808  -1.989  13.416
  108   2HB   LYS  16          2HB       LYS  16   3.562  -2.661  12.384
  109   1HG   LYS  16          1HG       LYS  16   5.099  -4.541  11.761
  110   2HG   LYS  16          2HG       LYS  16   6.337  -3.872  12.805
  111   1HD   LYS  16          1HD       LYS  16   4.820  -4.125  14.776
  112   2HD   LYS  16          2HD       LYS  16   3.570  -4.778  13.736
  113   1HE   LYS  16          1HE       LYS  16   5.079  -6.673  13.107
  114   2HE   LYS  16          2HE       LYS  16   6.335  -6.019  14.139
  115   1HZ   LYS  16          2HZ       LYS  16   4.846  -6.271  16.009
  116   2HZ   LYS  16          3HZ       LYS  16   3.676  -6.881  15.047
  117   3HZ   LYS  16          1HZ       LYS  16   5.069  -7.705  15.260

  No H/Q in entry =         117
  Start of MODEL   14
    1    H1   ASP   1          3HN       ASP   1  -0.937   1.586 -11.348
    2    H2   ASP   1          2HN       ASP   1  -2.360   1.671 -12.190
    3    H3   ASP   1          1HN       ASP   1  -1.007   2.431 -12.770
    4    HA   ASP   1           HA       ASP   1  -0.963   3.926 -10.981
    5   1HB   ASP   1          1HB       ASP   1  -2.348   4.401 -13.023
    6   2HB   ASP   1          2HB       ASP   1  -3.679   3.475 -12.360
    7    H    ALA   2           H        ALA   2  -4.285   2.462 -10.885
    8    HA   ALA   2           HA       ALA   2  -4.616   3.202  -8.194
    9   1HB   ALA   2          1HB       ALA   2  -6.123   1.207  -9.935
   10   2HB   ALA   2          2HB       ALA   2  -6.701   1.877  -8.391
   11   3HB   ALA   2          3HB       ALA   2  -6.468   2.948  -9.794
   12    H    GLU   3           H        GLU   3  -3.609   0.172  -9.850
   13    HA   GLU   3           HA       GLU   3  -3.886  -1.495  -7.682
   14   1HB   GLU   3          1HB       GLU   3  -3.486  -2.187 -10.068
   15   2HB   GLU   3          2HB       GLU   3  -1.816  -1.680  -9.915
   16   1HG   GLU   3          1HG       GLU   3  -1.381  -3.346  -8.189
   17   2HG   GLU   3          2HG       GLU   3  -3.085  -3.731  -8.048
   18    H    PHE   4           H        PHE   4  -1.119   0.569  -8.736
   19    HA   PHE   4           HA       PHE   4   0.756  -0.478  -6.976
   20   1HB   PHE   4          1HB       PHE   4   1.405   0.955  -8.835
   21   2HB   PHE   4          2HB       PHE   4   0.252   2.194  -8.379
   22    HD1  PHE   4          1HD       PHE   4   0.822   3.887  -6.797
   23    HD2  PHE   4          2HD       PHE   4   3.497   0.673  -7.519
   24    HE1  PHE   4          1HE       PHE   4   2.627   5.111  -5.555
   25    HE2  PHE   4          2HE       PHE   4   5.302   1.897  -6.277
   26    HZ   PHE   4           HZ       PHE   4   4.846   4.101  -5.310
   27    H    ARG   5           H        ARG   5  -1.559   2.281  -6.629
   28    HA   ARG   5           HA       ARG   5  -0.543   3.083  -4.169
   29   1HB   ARG   5          1HB       ARG   5  -3.278   3.479  -5.476
   30   2HB   ARG   5          2HB       ARG   5  -2.819   4.270  -3.981
   31   1HG   ARG   5          1HG       ARG   5  -0.748   5.164  -5.252
   32   2HG   ARG   5          2HG       ARG   5  -1.521   4.597  -6.719
   33   1HD   ARG   5          1HD       ARG   5  -3.616   5.969  -5.820
   34   2HD   ARG   5          2HD       ARG   5  -2.424   6.795  -4.836
   35    HE   ARG   5           HE       ARG   5  -1.479   7.761  -6.781
   36   1HH1  ARG   5          2HH2      ARG   5  -3.984   5.436  -7.618
   37   2HH1  ARG   5          1HH2      ARG   5  -4.029   5.894  -9.288
   38   1HH2  ARG   5          1HH1      ARG   5  -1.529   8.353  -8.991
   39   2HH2  ARG   5          2HH1      ARG   5  -2.514   7.460 -10.100
   40    H    HIS   6           H        HIS   6  -2.941   0.650  -5.191
   41    HA   HIS   6           HA       HIS   6  -4.154   0.327  -2.675
   42   1HB   HIS   6          1HB       HIS   6  -5.112  -0.340  -4.889
   43   2HB   HIS   6          2HB       HIS   6  -3.956  -1.655  -4.958
   44    HD2  HIS   6          2HD       HIS   6  -5.276  -1.339  -1.387
   45    HE1  HIS   6          1HE       HIS   6  -7.724  -4.252  -3.293
   46    HE2  HIS   6          2HE       HIS   6  -6.997  -3.188  -1.050
   47    H    ASP   7           H        ASP   7  -1.467  -1.386  -4.394
   48    HA   ASP   7           HA       ASP   7  -1.086  -3.296  -2.440
   49   1HB   ASP   7          1HB       ASP   7   0.713  -2.039  -4.540
   50   2HB   ASP   7          2HB       ASP   7   1.356  -3.239  -3.437
   51    H    SER   8           H        SER   8   0.287   0.007  -2.980
   52    HA   SER   8           HA       SER   8   2.200  -0.106  -0.985
   53   1HB   SER   8          1HB       SER   8   2.030   1.614  -2.828
   54   2HB   SER   8          2HB       SER   8   0.682   2.345  -1.981
   55    HG   SER   8           HG       SER   8   2.216   2.543  -0.095
   56    H    GLY   9           H        GLY   9  -1.270   0.873  -0.983
   57   1HA   GLY   9          2HA       GLY   9  -2.701   1.358   0.681
   58   2HA   GLY   9          1HA       GLY   9  -1.342   1.955   1.613
   59    H    TYR  10           H        TYR  10  -1.920  -1.378   0.316
   60    HA   TYR  10           HA       TYR  10  -2.823  -2.460   2.739
   61   1HB   TYR  10          1HB       TYR  10  -3.168  -3.581   0.589
   62   2HB   TYR  10          2HB       TYR  10  -1.474  -3.437   0.165
   63    HD1  TYR  10          1HD       TYR  10  -3.846  -5.218   2.411
   64    HD2  TYR  10          2HD       TYR  10   0.085  -5.145   0.725
   65    HE1  TYR  10          1HE       TYR  10  -3.420  -7.568   3.283
   66    HE2  TYR  10          2HE       TYR  10   0.497  -7.495   1.602
   67    HH   TYR  10           HH       TYR  10  -1.990  -9.169   3.510
   68    H    GLU  11           H        GLU  11   0.456  -2.156   1.265
   69    HA   GLU  11           HA       GLU  11   1.681  -3.841   3.115
   70   1HB   GLU  11          1HB       GLU  11   2.576  -1.842   1.066
   71   2HB   GLU  11          2HB       GLU  11   3.748  -2.291   2.289
   72   1HG   GLU  11          1HG       GLU  11   2.224  -4.243   0.499
   73   2HG   GLU  11          2HG       GLU  11   3.897  -3.768   0.286
   74    H    VAL  12           H        VAL  12   0.959  -0.335   3.067
   75    HA   VAL  12           HA       VAL  12   2.592   0.305   5.285
   76    HB   VAL  12           HB       VAL  12   0.327   1.622   3.815
   77   1HG1  VAL  12          3HG1      VAL  12   1.690   2.615   6.336
   78   2HG1  VAL  12          1HG1      VAL  12   0.785   3.666   5.220
   79   3HG1  VAL  12          2HG1      VAL  12  -0.048   2.341   6.068
   80   1HG2  VAL  12          1HG2      VAL  12   2.629   1.523   2.829
   81   2HG2  VAL  12          2HG2      VAL  12   2.021   3.175   3.094
   82   3HG2  VAL  12          3HG2      VAL  12   3.212   2.475   4.216
   83    H    HIS  13           H        HIS  13  -0.865  -0.626   4.854
   84    HA   HIS  13           HA       HIS  13  -1.561  -0.171   7.530
   85   1HB   HIS  13          1HB       HIS  13  -3.161  -0.290   5.655
   86   2HB   HIS  13          2HB       HIS  13  -2.824  -1.999   5.467
   87    HD2  HIS  13          2HD       HIS  13  -3.133  -1.047   9.182
   88    HE1  HIS  13          1HE       HIS  13  -6.924  -2.575   7.999
   89    HE2  HIS  13          2HE       HIS  13  -5.399  -1.897   9.977
   90    H    HIS  14           H        HIS  14  -0.768  -3.227   5.727
   91    HA   HIS  14           HA       HIS  14  -0.456  -4.539   8.302
   92   1HB   HIS  14          1HB       HIS  14  -0.507  -5.649   5.482
   93   2HB   HIS  14          2HB       HIS  14  -0.335  -6.611   6.937
   94    HD2  HIS  14          2HD       HIS  14  -2.886  -4.163   8.012
   95    HE1  HIS  14          1HE       HIS  14  -5.149  -7.127   5.962
   96    HE2  HIS  14          2HE       HIS  14  -5.208  -5.133   7.610
   97    H    GLN  15           H        GLN  15   1.465  -2.693   8.184
   98    HA   GLN  15           HA       GLN  15   3.719  -3.406   6.718
   99   1HB   GLN  15          1HB       GLN  15   4.915  -1.869   8.324
  100   2HB   GLN  15          2HB       GLN  15   3.496  -1.159   7.580
  101   1HG   GLN  15          1HG       GLN  15   2.161  -1.843   9.642
  102   2HG   GLN  15          2HG       GLN  15   3.664  -2.355  10.384
  103   1HE2  GLN  15          2HE2      GLN  15   2.120   0.402   8.767
  104   2HE2  GLN  15          1HE2      GLN  15   2.851   1.654   9.715
  105    H    LYS  16           H        LYS  16   5.770  -4.342   7.484
  106    HA   LYS  16           HA       LYS  16   5.200  -6.488   9.377
  107   1HB   LYS  16          1HB       LYS  16   6.869  -6.182   6.957
  108   2HB   LYS  16          2HB       LYS  16   7.625  -7.083   8.256
  109   1HG   LYS  16          1HG       LYS  16   6.390  -8.664   6.887
  110   2HG   LYS  16          2HG       LYS  16   5.549  -8.519   8.417
  111   1HD   LYS  16          1HD       LYS  16   3.923  -8.445   6.575
  112   2HD   LYS  16          2HD       LYS  16   3.949  -6.898   7.397
  113   1HE   LYS  16          1HE       LYS  16   5.439  -5.959   5.643
  114   2HE   LYS  16          2HE       LYS  16   5.504  -7.515   4.839
  115   1HZ   LYS  16          1HZ       LYS  16   3.025  -6.005   5.296
  116   2HZ   LYS  16          2HZ       LYS  16   3.862  -6.005   3.894
  117   3HZ   LYS  16          3HZ       LYS  16   3.173  -7.384   4.433

  No H/Q in entry =         117
  Start of MODEL   15
    1    H1   ASP   1          3HN       ASP   1  -1.904   3.299 -12.150
    2    H2   ASP   1          2HN       ASP   1  -0.543   3.900 -12.878
    3    H3   ASP   1          1HN       ASP   1  -0.406   2.858 -11.599
    4    HA   ASP   1           HA       ASP   1   0.076   5.018 -10.878
    5   1HB   ASP   1          1HB       ASP   1  -2.760   5.446 -12.000
    6   2HB   ASP   1          2HB       ASP   1  -1.916   6.659 -11.058
    7    H    ALA   2           H        ALA   2  -3.392   3.913 -10.735
    8    HA   ALA   2           HA       ALA   2  -3.561   4.530  -7.976
    9   1HB   ALA   2          3HB       ALA   2  -5.338   2.860  -9.802
   10   2HB   ALA   2          1HB       ALA   2  -5.784   3.449  -8.183
   11   3HB   ALA   2          2HB       ALA   2  -5.488   4.608  -9.501
   12    H    GLU   3           H        GLU   3  -2.709   1.653  -9.899
   13    HA   GLU   3           HA       GLU   3  -3.185  -0.263  -7.998
   14   1HB   GLU   3          1HB       GLU   3  -0.925  -0.244 -10.046
   15   2HB   GLU   3          2HB       GLU   3  -1.616  -1.663  -9.284
   16   1HG   GLU   3          1HG       GLU   3  -3.000  -1.742 -11.096
   17   2HG   GLU   3          2HG       GLU   3  -3.886  -0.454 -10.303
   18    H    PHE   4           H        PHE   4  -0.229   1.739  -8.596
   19    HA   PHE   4           HA       PHE   4   1.413   0.411  -6.798
   20   1HB   PHE   4          1HB       PHE   4   2.242   1.999  -8.486
   21   2HB   PHE   4          2HB       PHE   4   1.202   3.273  -7.882
   22    HD1  PHE   4          1HD       PHE   4   1.948   4.746  -6.204
   23    HD2  PHE   4          2HD       PHE   4   4.170   1.225  -7.028
   24    HE1  PHE   4          1HE       PHE   4   3.817   5.586  -4.755
   25    HE2  PHE   4          2HE       PHE   4   6.039   2.065  -5.578
   26    HZ   PHE   4           HZ       PHE   4   5.840   4.236  -4.459
   27    H    ARG   5           H        ARG   5  -0.736   3.293  -6.364
   28    HA   ARG   5           HA       ARG   5   0.147   3.788  -3.774
   29   1HB   ARG   5          1HB       ARG   5  -2.328   4.588  -5.355
   30   2HB   ARG   5          2HB       ARG   5  -2.152   5.074  -3.681
   31   1HG   ARG   5          1HG       ARG   5  -0.005   6.200  -4.198
   32   2HG   ARG   5          2HG       ARG   5  -0.084   5.643  -5.857
   33   1HD   ARG   5          1HD       ARG   5  -2.274   7.368  -4.616
   34   2HD   ARG   5          2HD       ARG   5  -0.879   8.062  -5.418
   35    HE   ARG   5           HE       ARG   5  -1.858   6.208  -7.255
   36   1HH1  ARG   5          1HH2      ARG   5  -3.184   9.000  -5.573
   37   2HH1  ARG   5          2HH2      ARG   5  -4.339   9.359  -6.813
   38   1HH2  ARG   5          1HH1      ARG   5  -3.358   6.702  -8.907
   39   2HH2  ARG   5          2HH1      ARG   5  -4.434   8.047  -8.725
   40    H    HIS   6           H        HIS   6  -2.516   1.825  -5.177
   41    HA   HIS   6           HA       HIS   6  -3.880   1.322  -2.807
   42   1HB   HIS   6          1HB       HIS   6  -4.954   0.870  -4.865
   43   2HB   HIS   6          2HB       HIS   6  -3.644  -0.147  -5.431
   44    HD2  HIS   6          2HD       HIS   6  -3.667  -2.812  -4.461
   45    HE1  HIS   6          1HE       HIS   6  -7.446  -2.516  -2.526
   46    HE2  HIS   6          2HE       HIS   6  -5.576  -4.096  -3.365
   47    H    ASP   7           H        ASP   7  -1.279  -0.566  -4.499
   48    HA   ASP   7           HA       ASP   7  -1.331  -2.644  -2.682
   49   1HB   ASP   7          1HB       ASP   7   0.815  -1.587  -4.565
   50   2HB   ASP   7          2HB       ASP   7   1.084  -3.019  -3.592
   51    H    SER   8           H        SER   8   0.667   0.366  -2.951
   52    HA   SER   8           HA       SER   8   2.404  -0.122  -0.894
   53   1HB   SER   8          1HB       SER   8   2.625   1.763  -2.473
   54   2HB   SER   8          2HB       SER   8   1.187   2.520  -1.816
   55    HG   SER   8           HG       SER   8   3.174   3.426  -0.945
   56    H    GLY   9           H        GLY   9  -0.851   1.487  -0.856
   57   1HA   GLY   9          2HA       GLY   9  -2.272   1.956   0.819
   58   2HA   GLY   9          1HA       GLY   9  -0.872   2.193   1.846
   59    H    TYR  10           H        TYR  10  -2.117  -0.767   0.145
   60    HA   TYR  10           HA       TYR  10  -3.207  -1.999   2.375
   61   1HB   TYR  10          1HB       TYR  10  -3.254  -2.529  -0.194
   62   2HB   TYR  10          2HB       TYR  10  -1.676  -3.260   0.021
   63    HD1  TYR  10          1HD       TYR  10  -1.432  -5.323   1.418
   64    HD2  TYR  10          2HD       TYR  10  -5.263  -3.673   0.468
   65    HE1  TYR  10          1HE       TYR  10  -2.544  -7.520   2.053
   66    HE2  TYR  10          2HE       TYR  10  -6.362  -5.875   1.106
   67    HH   TYR  10           HH       TYR  10  -6.068  -7.904   1.771
   68    H    GLU  11           H        GLU  11   0.142  -2.176   1.004
   69    HA   GLU  11           HA       GLU  11   0.945  -4.198   2.739
   70   1HB   GLU  11          1HB       GLU  11   2.369  -2.209   0.964
   71   2HB   GLU  11          2HB       GLU  11   3.311  -3.189   2.071
   72   1HG   GLU  11          1HG       GLU  11   2.414  -5.260   1.093
   73   2HG   GLU  11          2HG       GLU  11   1.301  -4.353   0.089
   74    H    VAL  12           H        VAL  12   0.980  -0.619   2.944
   75    HA   VAL  12           HA       VAL  12   2.648  -0.468   5.206
   76    HB   VAL  12           HB       VAL  12   0.657   1.348   3.873
   77   1HG1  VAL  12          2HG1      VAL  12   2.187   1.878   6.438
   78   2HG1  VAL  12          3HG1      VAL  12   1.477   3.157   5.424
   79   3HG1  VAL  12          1HG1      VAL  12   0.426   1.938   6.184
   80   1HG2  VAL  12          2HG2      VAL  12   2.900   0.914   2.844
   81   2HG2  VAL  12          3HG2      VAL  12   2.603   2.622   3.248
   82   3HG2  VAL  12          1HG2      VAL  12   3.650   1.629   4.291
   83    H    HIS  13           H        HIS  13  -0.825  -1.081   4.703
   84    HA   HIS  13           HA       HIS  13  -1.599  -0.537   7.345
   85   1HB   HIS  13          1HB       HIS  13  -3.037  -0.701   5.240
   86   2HB   HIS  13          2HB       HIS  13  -2.958  -2.441   5.430
   87    HD2  HIS  13          2HD       HIS  13  -4.220  -3.419   7.874
   88    HE1  HIS  13          1HE       HIS  13  -6.531   0.116   8.403
   89    HE2  HIS  13          2HE       HIS  13  -6.209  -2.364   9.069
   90    H    HIS  14           H        HIS  14   0.247  -3.086   5.909
   91    HA   HIS  14           HA       HIS  14  -0.235  -4.725   8.292
   92   1HB   HIS  14          1HB       HIS  14   0.502  -5.615   5.490
   93   2HB   HIS  14          2HB       HIS  14   0.435  -6.670   6.888
   94    HD2  HIS  14          2HD       HIS  14  -2.519  -5.309   7.999
   95    HE1  HIS  14          1HE       HIS  14  -3.956  -6.996   4.366
   96    HE2  HIS  14          2HE       HIS  14  -4.573  -6.095   6.711
   97    H    GLN  15           H        GLN  15   1.651  -2.390   7.727
   98    HA   GLN  15           HA       GLN  15   4.212  -3.498   7.482
   99   1HB   GLN  15          1HB       GLN  15   3.580  -1.092   7.039
  100   2HB   GLN  15          2HB       GLN  15   3.401  -0.852   8.766
  101   1HG   GLN  15          1HG       GLN  15   5.780  -1.466   9.127
  102   2HG   GLN  15          2HG       GLN  15   5.974  -1.803   7.418
  103   1HE2  GLN  15          2HE2      GLN  15   7.058   0.224   9.438
  104   2HE2  GLN  15          1HE2      GLN  15   6.913   1.767   8.663
  105    H    LYS  16           H        LYS  16   5.806  -3.961   9.095
  106    HA   LYS  16           HA       LYS  16   4.836  -3.846  11.859
  107   1HB   LYS  16          1HB       LYS  16   6.217  -6.182  10.509
  108   2HB   LYS  16          2HB       LYS  16   6.037  -6.023  12.245
  109   1HG   LYS  16          1HG       LYS  16   3.539  -5.860  11.944
  110   2HG   LYS  16          2HG       LYS  16   3.749  -6.095  10.220
  111   1HD   LYS  16          1HD       LYS  16   3.215  -8.258  11.152
  112   2HD   LYS  16          2HD       LYS  16   4.915  -8.301  10.729
  113   1HE   LYS  16          1HE       LYS  16   5.538  -7.822  13.091
  114   2HE   LYS  16          2HE       LYS  16   3.846  -7.703  13.530
  115   1HZ   LYS  16          3HZ       LYS  16   5.147 -10.104  12.444
  116   2HZ   LYS  16          1HZ       LYS  16   4.725  -9.872  14.005
  117   3HZ   LYS  16          2HZ       LYS  16   3.571  -9.993  12.856

  No H/Q in entry =         117
  Start of MODEL   16
    1    H1   ASP   1          1HN       ASP   1   0.360   7.410  -9.173
    2    H2   ASP   1          3HN       ASP   1   1.376   6.165  -8.771
    3    H3   ASP   1          2HN       ASP   1   1.567   6.956 -10.213
    4    HA   ASP   1           HA       ASP   1  -0.520   6.199 -10.984
    5   1HB   ASP   1          1HB       ASP   1   1.622   4.890 -11.310
    6   2HB   ASP   1          2HB       ASP   1   1.376   4.099  -9.767
    7    H    ALA   2           H        ALA   2  -2.124   4.273 -10.695
    8    HA   ALA   2           HA       ALA   2  -3.389   4.750  -8.166
    9   1HB   ALA   2          3HB       ALA   2  -4.137   3.012 -10.553
   10   2HB   ALA   2          1HB       ALA   2  -5.199   3.379  -9.173
   11   3HB   ALA   2          2HB       ALA   2  -4.669   4.684 -10.261
   12    H    GLU   3           H        GLU   3  -1.849   1.972  -9.899
   13    HA   GLU   3           HA       GLU   3  -2.629   0.116  -7.967
   14   1HB   GLU   3          1HB       GLU   3  -1.926  -0.320 -10.392
   15   2HB   GLU   3          2HB       GLU   3  -0.264  -0.122  -9.873
   16   1HG   GLU   3          1HG       GLU   3  -0.499  -1.985  -8.265
   17   2HG   GLU   3          2HG       GLU   3  -2.203  -2.138  -8.644
   18    H    PHE   4           H        PHE   4   0.313   2.125  -8.440
   19    HA   PHE   4           HA       PHE   4   1.926   0.972  -6.523
   20   1HB   PHE   4          1HB       PHE   4   2.671   2.721  -8.095
   21   2HB   PHE   4          2HB       PHE   4   1.445   3.835  -7.521
   22    HD1  PHE   4          1HD       PHE   4   4.602   2.150  -6.586
   23    HD2  PHE   4          2HD       PHE   4   1.859   5.258  -5.675
   24    HE1  PHE   4          1HE       PHE   4   6.250   3.130  -4.967
   25    HE2  PHE   4          2HE       PHE   4   3.507   6.238  -4.056
   26    HZ   PHE   4           HZ       PHE   4   5.683   5.162  -3.721
   27    H    ARG   5           H        ARG   5  -0.582   3.568  -6.195
   28    HA   ARG   5           HA       ARG   5   0.009   4.051  -3.522
   29   1HB   ARG   5          1HB       ARG   5  -2.368   4.638  -5.321
   30   2HB   ARG   5          2HB       ARG   5  -2.460   5.022  -3.614
   31   1HG   ARG   5          1HG       ARG   5  -0.392   6.410  -3.806
   32   2HG   ARG   5          2HG       ARG   5  -0.276   6.012  -5.508
   33   1HD   ARG   5          1HD       ARG   5  -2.721   7.378  -4.291
   34   2HD   ARG   5          2HD       ARG   5  -1.375   8.269  -4.972
   35    HE   ARG   5           HE       ARG   5  -2.115   6.406  -6.947
   36   1HH1  ARG   5          2HH1      ARG   5  -3.573   9.145  -5.289
   37   2HH1  ARG   5          1HH1      ARG   5  -4.666   9.510  -6.582
   38   1HH2  ARG   5          2HH2      ARG   5  -3.599   6.850  -8.630
   39   2HH2  ARG   5          1HH2      ARG   5  -4.672   8.204  -8.500
   40    H    HIS   6           H        HIS   6  -2.270   1.849  -5.215
   41    HA   HIS   6           HA       HIS   6  -3.764   1.118  -2.979
   42   1HB   HIS   6          1HB       HIS   6  -4.595   0.685  -5.172
   43   2HB   HIS   6          2HB       HIS   6  -3.179  -0.251  -5.609
   44    HD2  HIS   6          2HD       HIS   6  -3.174  -2.933  -4.722
   45    HE1  HIS   6          1HE       HIS   6  -7.100  -2.856  -3.080
   46    HE2  HIS   6          2HE       HIS   6  -5.099  -4.328  -3.806
   47    H    ASP   7           H        ASP   7  -0.826  -0.361  -4.508
   48    HA   ASP   7           HA       ASP   7  -0.822  -2.551  -2.805
   49   1HB   ASP   7          1HB       ASP   7   0.387  -2.457  -4.975
   50   2HB   ASP   7          2HB       ASP   7   1.459  -1.223  -4.343
   51    H    SER   8           H        SER   8   0.897   0.640  -2.806
   52    HA   SER   8           HA       SER   8   2.548   0.174  -0.665
   53   1HB   SER   8          1HB       SER   8   2.705   2.130  -2.195
   54   2HB   SER   8          2HB       SER   8   1.225   2.786  -1.526
   55    HG   SER   8           HG       SER   8   3.142   3.742  -0.572
   56    H    GLY   9           H        GLY   9  -0.819   1.512  -0.799
   57   1HA   GLY   9          2HA       GLY   9  -2.384   1.794   0.787
   58   2HA   GLY   9          1HA       GLY   9  -1.083   2.151   1.906
   59    H    TYR  10           H        TYR  10  -1.909  -0.885   0.086
   60    HA   TYR  10           HA       TYR  10  -3.017  -2.249   2.236
   61   1HB   TYR  10          1HB       TYR  10  -2.928  -2.748  -0.320
   62   2HB   TYR  10          2HB       TYR  10  -1.277  -3.287  -0.085
   63    HD1  TYR  10          1HD       TYR  10  -4.798  -4.141   0.280
   64    HD2  TYR  10          2HD       TYR  10  -0.810  -5.345   1.254
   65    HE1  TYR  10          1HE       TYR  10  -5.632  -6.477   0.839
   66    HE2  TYR  10          2HE       TYR  10  -1.657  -7.677   1.808
   67    HH   TYR  10           HH       TYR  10  -5.103  -8.476   1.447
   68    H    GLU  11           H        GLU  11   0.401  -2.047   1.069
   69    HA   GLU  11           HA       GLU  11   1.332  -4.035   2.767
   70   1HB   GLU  11          1HB       GLU  11   2.560  -1.837   1.128
   71   2HB   GLU  11          2HB       GLU  11   3.574  -2.588   2.345
   72   1HG   GLU  11          1HG       GLU  11   1.968  -4.295   0.410
   73   2HG   GLU  11          2HG       GLU  11   3.514  -3.623  -0.070
   74    H    VAL  12           H        VAL  12   1.025  -0.464   3.124
   75    HA   VAL  12           HA       VAL  12   2.552  -0.370   5.511
   76    HB   VAL  12           HB       VAL  12   0.706   1.524   4.070
   77   1HG1  VAL  12          1HG1      VAL  12   2.146   1.958   6.703
   78   2HG1  VAL  12          2HG1      VAL  12   1.552   3.283   5.673
   79   3HG1  VAL  12          3HG1      VAL  12   0.405   2.113   6.368
   80   1HG2  VAL  12          2HG2      VAL  12   2.953   1.025   3.106
   81   2HG2  VAL  12          3HG2      VAL  12   2.735   2.733   3.556
   82   3HG2  VAL  12          1HG2      VAL  12   3.693   1.654   4.598
   83    H    HIS  13           H        HIS  13  -0.800  -1.095   4.691
   84    HA   HIS  13           HA       HIS  13  -1.987  -0.450   7.112
   85   1HB   HIS  13          1HB       HIS  13  -3.060  -1.095   4.890
   86   2HB   HIS  13          2HB       HIS  13  -2.763  -2.766   5.327
   87    HD2  HIS  13          2HD       HIS  13  -5.063   0.228   6.441
   88    HE1  HIS  13          1HE       HIS  13  -6.453  -3.310   8.352
   89    HE2  HIS  13          2HE       HIS  13  -6.868  -0.793   7.920
   90    H    HIS  14           H        HIS  14  -0.018  -3.249   6.082
   91    HA   HIS  14           HA       HIS  14  -0.702  -4.587   8.582
   92   1HB   HIS  14          1HB       HIS  14   0.669  -5.695   6.117
   93   2HB   HIS  14          2HB       HIS  14   0.160  -6.610   7.522
   94    HD2  HIS  14          2HD       HIS  14  -2.878  -4.784   7.419
   95    HE1  HIS  14          1HE       HIS  14  -3.379  -7.312   4.033
   96    HE2  HIS  14          2HE       HIS  14  -4.542  -5.795   5.776
   97    H    GLN  15           H        GLN  15   2.161  -3.844   6.463
   98    HA   GLN  15           HA       GLN  15   3.870  -4.648   8.611
   99   1HB   GLN  15          1HB       GLN  15   4.549  -3.541   5.851
  100   2HB   GLN  15          2HB       GLN  15   5.695  -4.259   6.965
  101   1HG   GLN  15          1HG       GLN  15   4.065  -6.337   6.925
  102   2HG   GLN  15          2HG       GLN  15   3.429  -5.609   5.463
  103   1HE2  GLN  15          1HE2      GLN  15   4.375  -6.048   3.619
  104   2HE2  GLN  15          2HE2      GLN  15   5.969  -6.683   3.385
  105    H    LYS  16           H        LYS  16   5.144  -3.306   9.912
  106    HA   LYS  16           HA       LYS  16   4.994  -0.442   9.391
  107   1HB   LYS  16          1HB       LYS  16   4.105  -1.705  12.001
  108   2HB   LYS  16          2HB       LYS  16   4.256   0.013  11.689
  109   1HG   LYS  16          1HG       LYS  16   2.575  -0.213   9.818
  110   2HG   LYS  16          2HG       LYS  16   2.387  -1.908  10.221
  111   1HD   LYS  16          1HD       LYS  16   1.883  -1.003  12.662
  112   2HD   LYS  16          2HD       LYS  16   1.584   0.521  11.849
  113   1HE   LYS  16          1HE       LYS  16   0.194  -2.131  11.231
  114   2HE   LYS  16          2HE       LYS  16  -0.517  -0.781  12.095
  115   1HZ   LYS  16          2HZ       LYS  16   0.514  -0.551   9.357
  116   2HZ   LYS  16          3HZ       LYS  16  -1.045  -0.893   9.701
  117   3HZ   LYS  16          1HZ       LYS  16  -0.401   0.535  10.164

  No H/Q in entry =         117
  Start of MODEL   17
    1    H1   ASP   1          3HN       ASP   1  -2.648   2.653 -12.124
    2    H2   ASP   1          2HN       ASP   1  -1.154   3.149 -12.636
    3    H3   ASP   1          1HN       ASP   1  -1.289   1.872 -11.591
    4    HA   ASP   1           HA       ASP   1  -0.544   3.779 -10.450
    5   1HB   ASP   1          1HB       ASP   1  -1.825   5.244 -12.179
    6   2HB   ASP   1          2HB       ASP   1  -3.300   4.835 -11.327
    7    H    ALA   2           H        ALA   2  -4.054   2.865 -10.696
    8    HA   ALA   2           HA       ALA   2  -4.600   3.237  -7.998
    9   1HB   ALA   2          2HB       ALA   2  -5.885   1.382 -10.044
   10   2HB   ALA   2          3HB       ALA   2  -6.612   1.872  -8.495
   11   3HB   ALA   2          1HB       ALA   2  -6.307   3.088  -9.759
   12    H    GLU   3           H        GLU   3  -3.355   0.404  -9.832
   13    HA   GLU   3           HA       GLU   3  -3.704  -1.423  -7.777
   14   1HB   GLU   3          1HB       GLU   3  -3.262  -1.952 -10.204
   15   2HB   GLU   3          2HB       GLU   3  -1.595  -1.460  -9.981
   16   1HG   GLU   3          1HG       GLU   3  -1.253  -3.222  -8.286
   17   2HG   GLU   3          2HG       GLU   3  -2.948  -3.662  -8.351
   18    H    PHE   4           H        PHE   4  -0.977   0.766  -8.647
   19    HA   PHE   4           HA       PHE   4   0.853  -0.356  -6.840
   20   1HB   PHE   4          1HB       PHE   4   1.721   1.025  -8.595
   21   2HB   PHE   4          2HB       PHE   4   0.444   2.211  -8.415
   22    HD1  PHE   4          1HD       PHE   4   3.571   0.959  -6.888
   23    HD2  PHE   4          2HD       PHE   4   0.730   4.109  -7.032
   24    HE1  PHE   4          1HE       PHE   4   5.108   2.408  -5.530
   25    HE2  PHE   4          2HE       PHE   4   2.267   5.557  -5.675
   26    HZ   PHE   4           HZ       PHE   4   4.437   4.689  -4.940
   27    H    ARG   5           H        ARG   5  -1.390   2.482  -6.633
   28    HA   ARG   5           HA       ARG   5  -0.559   3.298  -4.139
   29   1HB   ARG   5          1HB       ARG   5  -3.238   3.537  -5.584
   30   2HB   ARG   5          2HB       ARG   5  -2.950   4.309  -4.037
   31   1HG   ARG   5          1HG       ARG   5  -0.866   5.393  -5.117
   32   2HG   ARG   5          2HG       ARG   5  -1.472   4.813  -6.656
   33   1HD   ARG   5          1HD       ARG   5  -3.744   6.001  -5.738
   34   2HD   ARG   5          2HD       ARG   5  -2.569   6.969  -4.871
   35    HE   ARG   5           HE       ARG   5  -1.964   6.620  -7.729
   36   1HH1  ARG   5          2HH2      ARG   5  -3.263   8.695  -5.212
   37   2HH1  ARG   5          1HH2      ARG   5  -3.434  10.071  -6.252
   38   1HH2  ARG   5          2HH1      ARG   5  -2.407   8.378  -9.160
   39   2HH2  ARG   5          1HH1      ARG   5  -2.766   9.929  -8.476
   40    H    HIS   6           H        HIS   6  -2.907   0.806  -5.208
   41    HA   HIS   6           HA       HIS   6  -4.122   0.459  -2.699
   42   1HB   HIS   6          1HB       HIS   6  -5.255  -0.208  -4.705
   43   2HB   HIS   6          2HB       HIS   6  -3.948  -1.281  -5.168
   44    HD2  HIS   6          2HD       HIS   6  -3.886  -3.778  -3.811
   45    HE1  HIS   6          1HE       HIS   6  -7.635  -3.269  -1.863
   46    HE2  HIS   6          2HE       HIS   6  -5.748  -4.921  -2.501
   47    H    ASP   7           H        ASP   7  -1.422  -1.231  -4.417
   48    HA   ASP   7           HA       ASP   7  -1.109  -3.205  -2.517
   49   1HB   ASP   7          1HB       ASP   7  -0.105  -3.211  -4.811
   50   2HB   ASP   7          2HB       ASP   7   0.981  -1.919  -4.338
   51    H    SER   8           H        SER   8   0.391   0.063  -2.958
   52    HA   SER   8           HA       SER   8   2.259  -0.184  -0.928
   53   1HB   SER   8          1HB       SER   8   2.260   1.559  -2.738
   54   2HB   SER   8          2HB       SER   8   0.901   2.346  -1.960
   55    HG   SER   8           HG       SER   8   2.357   2.450   0.010
   56    H    GLY   9           H        GLY   9  -1.167   0.910  -0.985
   57   1HA   GLY   9          2HA       GLY   9  -2.615   1.432   0.654
   58   2HA   GLY   9          1HA       GLY   9  -1.259   1.998   1.609
   59    H    TYR  10           H        TYR  10  -1.906  -1.319   0.302
   60    HA   TYR  10           HA       TYR  10  -2.853  -2.371   2.727
   61   1HB   TYR  10          1HB       TYR  10  -3.251  -3.482   0.584
   62   2HB   TYR  10          2HB       TYR  10  -1.559  -3.385   0.140
   63    HD1  TYR  10          1HD       TYR  10  -3.897  -5.054   2.525
   64    HD2  TYR  10          2HD       TYR  10  -0.100  -5.190   0.560
   65    HE1  TYR  10          1HE       TYR  10  -3.529  -7.419   3.384
   66    HE2  TYR  10          2HE       TYR  10   0.256  -7.554   1.425
   67    HH   TYR  10           HH       TYR  10  -2.193  -9.106   3.484
   68    H    GLU  11           H        GLU  11   0.429  -2.161   1.248
   69    HA   GLU  11           HA       GLU  11   1.617  -3.885   3.080
   70   1HB   GLU  11          1HB       GLU  11   2.577  -1.842   1.092
   71   2HB   GLU  11          2HB       GLU  11   3.727  -2.410   2.286
   72   1HG   GLU  11          1HG       GLU  11   2.106  -4.188   0.402
   73   2HG   GLU  11          2HG       GLU  11   3.803  -3.793   0.217
   74    H    VAL  12           H        VAL  12   0.925  -0.378   3.095
   75    HA   VAL  12           HA       VAL  12   2.535   0.180   5.365
   76    HB   VAL  12           HB       VAL  12   0.364   1.592   3.843
   77   1HG1  VAL  12          1HG1      VAL  12   1.645   2.488   6.441
   78   2HG1  VAL  12          2HG1      VAL  12   0.821   3.591   5.313
   79   3HG1  VAL  12          3HG1      VAL  12  -0.087   2.273   6.092
   80   1HG2  VAL  12          2HG2      VAL  12   2.694   1.458   2.942
   81   2HG2  VAL  12          3HG2      VAL  12   2.128   3.120   3.237
   82   3HG2  VAL  12          1HG2      VAL  12   3.254   2.348   4.378
   83    H    HIS  13           H        HIS  13  -0.924  -0.661   4.796
   84    HA   HIS  13           HA       HIS  13  -1.752  -0.198   7.416
   85   1HB   HIS  13          1HB       HIS  13  -3.227  -0.404   5.430
   86   2HB   HIS  13          2HB       HIS  13  -2.886  -2.122   5.366
   87    HD2  HIS  13          2HD       HIS  13  -3.404  -0.967   8.995
   88    HE1  HIS  13          1HE       HIS  13  -7.138  -2.524   7.677
   89    HE2  HIS  13          2HE       HIS  13  -5.721  -1.756   9.701
   90    H    HIS  14           H        HIS  14  -0.524  -3.159   5.744
   91    HA   HIS  14           HA       HIS  14  -0.345  -4.395   8.394
   92   1HB   HIS  14          1HB       HIS  14  -0.504  -5.705   5.665
   93   2HB   HIS  14          2HB       HIS  14  -0.336  -6.553   7.189
   94    HD2  HIS  14          2HD       HIS  14  -2.750  -4.286   8.490
   95    HE1  HIS  14          1HE       HIS  14  -5.212  -6.745   6.041
   96    HE2  HIS  14          2HE       HIS  14  -5.129  -5.054   7.998
   97    H    GLN  15           H        GLN  15   1.617  -2.737   8.325
   98    HA   GLN  15           HA       GLN  15   3.778  -3.564   6.691
   99   1HB   GLN  15          1HB       GLN  15   3.407  -1.198   7.431
  100   2HB   GLN  15          2HB       GLN  15   3.742  -1.671   9.084
  101   1HG   GLN  15          1HG       GLN  15   6.032  -2.304   8.523
  102   2HG   GLN  15          2HG       GLN  15   5.722  -2.123   6.808
  103   1HE2  GLN  15          1HE2      GLN  15   5.816  -0.401   9.892
  104   2HE2  GLN  15          2HE2      GLN  15   6.252   1.157   9.274
  105    H    LYS  16           H        LYS  16   5.738  -4.619   7.338
  106    HA   LYS  16           HA       LYS  16   5.891  -5.525  10.091
  107   1HB   LYS  16          1HB       LYS  16   6.296  -7.868   9.394
  108   2HB   LYS  16          2HB       LYS  16   4.655  -7.331   9.100
  109   1HG   LYS  16          1HG       LYS  16   6.571  -6.894   6.844
  110   2HG   LYS  16          2HG       LYS  16   6.218  -8.569   7.215
  111   1HD   LYS  16          1HD       LYS  16   3.965  -8.381   6.634
  112   2HD   LYS  16          2HD       LYS  16   3.876  -6.687   7.076
  113   1HE   LYS  16          1HE       LYS  16   5.360  -6.170   5.056
  114   2HE   LYS  16          2HE       LYS  16   5.202  -7.850   4.582
  115   1HZ   LYS  16          2HZ       LYS  16   2.919  -6.051   5.014
  116   2HZ   LYS  16          3HZ       LYS  16   3.567  -6.380   3.552
  117   3HZ   LYS  16          1HZ       LYS  16   2.860  -7.570   4.418

  No H/Q in entry =         117
  Start of MODEL   18
    1    H1   ASP   1          1HN       ASP   1  -1.751   2.149 -11.568
    2    H2   ASP   1          3HN       ASP   1  -2.671   3.420 -12.096
    3    H3   ASP   1          2HN       ASP   1  -1.093   3.285 -12.577
    4    HA   ASP   1           HA       ASP   1  -0.292   3.651 -10.431
    5   1HB   ASP   1          1HB       ASP   1  -1.157   6.009 -10.238
    6   2HB   ASP   1          2HB       ASP   1  -0.886   5.594 -11.919
    7    H    ALA   2           H        ALA   2  -3.889   3.545 -10.618
    8    HA   ALA   2           HA       ALA   2  -4.425   3.924  -7.929
    9   1HB   ALA   2          2HB       ALA   2  -5.848   2.190  -9.990
   10   2HB   ALA   2          3HB       ALA   2  -6.546   2.755  -8.453
   11   3HB   ALA   2          1HB       ALA   2  -6.115   3.929  -9.719
   12    H    GLU   3           H        GLU   3  -3.618   0.920  -9.775
   13    HA   GLU   3           HA       GLU   3  -4.023  -0.833  -7.704
   14   1HB   GLU   3          1HB       GLU   3  -3.639  -1.417 -10.124
   15   2HB   GLU   3          2HB       GLU   3  -1.939  -1.044  -9.922
   16   1HG   GLU   3          1HG       GLU   3  -1.657  -2.830  -8.285
   17   2HG   GLU   3          2HG       GLU   3  -3.386  -3.098  -8.192
   18    H    PHE   4           H        PHE   4  -1.056   1.002  -8.668
   19    HA   PHE   4           HA       PHE   4   0.662  -0.235  -6.866
   20   1HB   PHE   4          1HB       PHE   4   1.521   1.122  -8.687
   21   2HB   PHE   4          2HB       PHE   4   0.459   2.460  -8.295
   22    HD1  PHE   4          1HD       PHE   4   3.540   0.702  -7.316
   23    HD2  PHE   4          2HD       PHE   4   1.084   4.101  -6.666
   24    HE1  PHE   4          1HE       PHE   4   5.387   1.786  -6.008
   25    HE2  PHE   4          2HE       PHE   4   2.932   5.186  -5.358
   26    HZ   PHE   4           HZ       PHE   4   5.061   4.015  -5.045
   27    H    ARG   5           H        ARG   5  -1.443   2.682  -6.556
   28    HA   ARG   5           HA       ARG   5  -0.446   3.464  -4.100
   29   1HB   ARG   5          1HB       ARG   5  -3.115   3.883  -5.507
   30   2HB   ARG   5          2HB       ARG   5  -2.829   4.560  -3.917
   31   1HG   ARG   5          1HG       ARG   5  -0.683   5.616  -4.893
   32   2HG   ARG   5          2HG       ARG   5  -1.269   5.135  -6.473
   33   1HD   ARG   5          1HD       ARG   5  -3.510   6.365  -5.665
   34   2HD   ARG   5          2HD       ARG   5  -2.415   7.186  -4.571
   35    HE   ARG   5           HE       ARG   5  -1.312   8.205  -6.429
   36   1HH1  ARG   5          2HH1      ARG   5  -3.842   5.990  -7.467
   37   2HH1  ARG   5          1HH1      ARG   5  -3.869   6.581  -9.094
   38   1HH2  ARG   5          1HH2      ARG   5  -1.385   9.021  -8.563
   39   2HH2  ARG   5          2HH2      ARG   5  -2.419   8.277  -9.737
   40    H    HIS   6           H        HIS   6  -2.953   1.100  -5.082
   41    HA   HIS   6           HA       HIS   6  -4.067   0.808  -2.508
   42   1HB   HIS   6          1HB       HIS   6  -4.185  -0.799  -5.058
   43   2HB   HIS   6          2HB       HIS   6  -4.951  -1.369  -3.588
   44    HD2  HIS   6          2HD       HIS   6  -6.213   0.221  -6.568
   45    HE1  HIS   6          1HE       HIS   6  -8.239   2.382  -3.512
   46    HE2  HIS   6          2HE       HIS   6  -8.113   1.835  -6.038
   47    H    ASP   7           H        ASP   7  -1.523  -0.929  -4.385
   48    HA   ASP   7           HA       ASP   7  -1.171  -2.988  -2.598
   49   1HB   ASP   7          1HB       ASP   7   0.740  -1.579  -4.506
   50   2HB   ASP   7          2HB       ASP   7   1.231  -2.987  -3.586
   51    H    SER   8           H        SER   8   0.308   0.307  -2.862
   52    HA   SER   8           HA       SER   8   2.168  -0.043  -0.833
   53   1HB   SER   8          1HB       SER   8   2.178   1.786  -2.563
   54   2HB   SER   8          2HB       SER   8   0.822   2.539  -1.746
   55    HG   SER   8           HG       SER   8   2.260   2.564   0.223
   56    H    GLY   9           H        GLY   9  -1.255   1.062  -0.877
   57   1HA   GLY   9          2HA       GLY   9  -2.747   1.399   0.769
   58   2HA   GLY   9          1HA       GLY   9  -1.428   1.989   1.761
   59    H    TYR  10           H        TYR  10  -2.030  -1.287   0.312
   60    HA   TYR  10           HA       TYR  10  -2.859  -2.494   2.691
   61   1HB   TYR  10          1HB       TYR  10  -3.262  -3.763   0.734
   62   2HB   TYR  10          2HB       TYR  10  -1.811  -3.172  -0.051
   63    HD1  TYR  10          1HD       TYR  10  -0.039  -4.646  -0.372
   64    HD2  TYR  10          2HD       TYR  10  -2.826  -5.417   2.781
   65    HE1  TYR  10          1HE       TYR  10   1.118  -6.855   0.121
   66    HE2  TYR  10          2HE       TYR  10  -1.659  -7.624   3.264
   67    HH   TYR  10           HH       TYR  10   1.213  -8.588   1.404
   68    H    GLU  11           H        GLU  11   0.400  -2.163   1.160
   69    HA   GLU  11           HA       GLU  11   1.662  -3.911   2.895
   70   1HB   GLU  11          1HB       GLU  11   2.490  -1.799   0.951
   71   2HB   GLU  11          2HB       GLU  11   3.686  -2.223   2.159
   72   1HG   GLU  11          1HG       GLU  11   2.254  -4.210   0.331
   73   2HG   GLU  11          2HG       GLU  11   3.891  -3.628   0.102
   74    H    VAL  12           H        VAL  12   0.970  -0.393   3.086
   75    HA   VAL  12           HA       VAL  12   2.690   0.012   5.322
   76    HB   VAL  12           HB       VAL  12   0.607   1.628   3.874
   77   1HG1  VAL  12          3HG1      VAL  12   2.096   2.386   6.406
   78   2HG1  VAL  12          1HG1      VAL  12   1.310   3.562   5.325
   79   3HG1  VAL  12          2HG1      VAL  12   0.336   2.324   6.153
   80   1HG2  VAL  12          3HG2      VAL  12   2.855   1.287   2.851
   81   2HG2  VAL  12          1HG2      VAL  12   2.490   2.992   3.206
   82   3HG2  VAL  12          2HG2      VAL  12   3.583   2.077   4.271
   83    H    HIS  13           H        HIS  13  -0.818  -0.585   4.791
   84    HA   HIS  13           HA       HIS  13  -1.592  -0.161   7.434
   85   1HB   HIS  13          1HB       HIS  13  -3.124  -0.251   5.506
   86   2HB   HIS  13          2HB       HIS  13  -2.806  -1.964   5.320
   87    HD2  HIS  13          2HD       HIS  13  -3.278  -0.924   9.015
   88    HE1  HIS  13          1HE       HIS  13  -6.979  -2.564   7.702
   89    HE2  HIS  13          2HE       HIS  13  -5.565  -1.793   9.728
   90    H    HIS  14           H        HIS  14  -0.540  -3.141   5.667
   91    HA   HIS  14           HA       HIS  14  -0.457  -4.500   8.248
   92   1HB   HIS  14          1HB       HIS  14  -0.264  -5.654   5.452
   93   2HB   HIS  14          2HB       HIS  14  -0.338  -6.566   6.947
   94    HD2  HIS  14          2HD       HIS  14  -2.902  -4.263   7.912
   95    HE1  HIS  14          1HE       HIS  14  -4.984  -6.682   5.097
   96    HE2  HIS  14          2HE       HIS  14  -5.185  -5.003   7.055
   97    H    GLN  15           H        GLN  15   1.465  -2.657   8.259
   98    HA   GLN  15           HA       GLN  15   3.793  -3.404   6.895
   99   1HB   GLN  15          1HB       GLN  15   4.901  -1.759   8.436
  100   2HB   GLN  15          2HB       GLN  15   3.483  -1.110   7.635
  101   1HG   GLN  15          1HG       GLN  15   2.116  -1.685   9.692
  102   2HG   GLN  15          2HG       GLN  15   3.591  -2.199  10.487
  103   1HE2  GLN  15          2HE2      GLN  15   2.091   0.529   8.793
  104   2HE2  GLN  15          1HE2      GLN  15   2.844   1.798   9.699
  105    H    LYS  16           H        LYS  16   5.936  -3.861   8.225
  106    HA   LYS  16           HA       LYS  16   5.258  -6.103   9.999
  107   1HB   LYS  16          1HB       LYS  16   7.264  -6.043   7.725
  108   2HB   LYS  16          2HB       LYS  16   7.132  -7.337   8.900
  109   1HG   LYS  16          1HG       LYS  16   5.667  -8.242   7.387
  110   2HG   LYS  16          2HG       LYS  16   4.511  -7.153   8.129
  111   1HD   LYS  16          1HD       LYS  16   5.005  -5.424   6.408
  112   2HD   LYS  16          2HD       LYS  16   6.212  -6.468   5.684
  113   1HE   LYS  16          1HE       LYS  16   4.621  -7.930   4.781
  114   2HE   LYS  16          2HE       LYS  16   3.440  -7.598   6.032
  115   1HZ   LYS  16          1HZ       LYS  16   4.226  -5.614   4.018
  116   2HZ   LYS  16          2HZ       LYS  16   2.948  -6.615   3.839
  117   3HZ   LYS  16          3HZ       LYS  16   2.968  -5.524   5.054

  No H/Q in entry =         117
  Start of MODEL   19
    1    H1   ASP   1          1HN       ASP   1  -2.037   1.814 -12.121
    2    H2   ASP   1          3HN       ASP   1  -2.998   3.088 -12.563
    3    H3   ASP   1          2HN       ASP   1  -1.490   2.920 -13.225
    4    HA   ASP   1           HA       ASP   1  -0.412   3.386 -11.263
    5   1HB   ASP   1          1HB       ASP   1  -1.334   5.691 -10.910
    6   2HB   ASP   1          2HB       ASP   1  -1.391   5.288 -12.615
    7    H    ALA   2           H        ALA   2  -3.922   2.829 -10.877
    8    HA   ALA   2           HA       ALA   2  -4.086   3.450  -8.160
    9   1HB   ALA   2          2HB       ALA   2  -5.699   1.475  -9.827
   10   2HB   ALA   2          3HB       ALA   2  -6.193   2.181  -8.269
   11   3HB   ALA   2          1HB       ALA   2  -6.011   3.223  -9.700
   12    H    GLU   3           H        GLU   3  -2.844   0.635  -9.923
   13    HA   GLU   3           HA       GLU   3  -3.222  -1.232  -7.910
   14   1HB   GLU   3          1HB       GLU   3  -1.029  -1.207 -10.029
   15   2HB   GLU   3          2HB       GLU   3  -1.629  -2.615  -9.175
   16   1HG   GLU   3          1HG       GLU   3  -3.069  -2.861 -10.925
   17   2HG   GLU   3          2HG       GLU   3  -3.979  -1.552 -10.196
   18    H    PHE   4           H        PHE   4  -0.518   1.029  -8.649
   19    HA   PHE   4           HA       PHE   4   1.273  -0.006  -6.769
   20   1HB   PHE   4          1HB       PHE   4   1.967   1.529  -8.551
   21   2HB   PHE   4          2HB       PHE   4   0.751   2.706  -8.100
   22    HD1  PHE   4          1HD       PHE   4   3.989   1.237  -7.135
   23    HD2  PHE   4          2HD       PHE   4   1.169   4.319  -6.389
   24    HE1  PHE   4          1HE       PHE   4   5.678   2.441  -5.722
   25    HE2  PHE   4          2HE       PHE   4   2.858   5.523  -4.976
   26    HZ   PHE   4           HZ       PHE   4   5.093   4.569  -4.659
   27    H    ARG   5           H        ARG   5  -1.227   2.603  -6.575
   28    HA   ARG   5           HA       ARG   5  -0.469   3.422  -4.032
   29   1HB   ARG   5          1HB       ARG   5  -3.103   3.663  -5.563
   30   2HB   ARG   5          2HB       ARG   5  -2.841   4.442  -4.015
   31   1HG   ARG   5          1HG       ARG   5  -0.726   5.506  -5.072
   32   2HG   ARG   5          2HG       ARG   5  -1.332   4.937  -6.615
   33   1HD   ARG   5          1HD       ARG   5  -2.894   6.746  -4.706
   34   2HD   ARG   5          2HD       ARG   5  -2.004   7.314  -6.105
   35    HE   ARG   5           HE       ARG   5  -4.545   5.809  -6.130
   36   1HH1  ARG   5          2HH2      ARG   5  -1.811   6.996  -8.001
   37   2HH1  ARG   5          1HH2      ARG   5  -2.650   6.919  -9.514
   38   1HH2  ARG   5          2HH1      ARG   5  -5.653   5.709  -8.127
   39   2HH2  ARG   5          1HH1      ARG   5  -4.831   6.129  -9.593
   40    H    HIS   6           H        HIS   6  -2.710   0.916  -5.268
   41    HA   HIS   6           HA       HIS   6  -4.023   0.464  -2.824
   42   1HB   HIS   6          1HB       HIS   6  -4.944  -0.158  -5.014
   43   2HB   HIS   6          2HB       HIS   6  -3.662  -1.332  -5.239
   44    HD2  HIS   6          2HD       HIS   6  -5.303  -1.277  -1.700
   45    HE1  HIS   6          1HE       HIS   6  -6.834  -4.659  -3.781
   46    HE2  HIS   6          2HE       HIS   6  -6.630  -3.444  -1.505
   47    H    ASP   7           H        ASP   7  -1.207  -1.104  -4.472
   48    HA   ASP   7           HA       ASP   7  -0.908  -3.105  -2.593
   49   1HB   ASP   7          1HB       ASP   7   0.166  -3.015  -4.869
   50   2HB   ASP   7          2HB       ASP   7   1.230  -1.745  -4.300
   51    H    SER   8           H        SER   8   0.524   0.205  -2.941
   52    HA   SER   8           HA       SER   8   2.299   0.073  -0.855
   53   1HB   SER   8          1HB       SER   8   2.203   1.905  -2.533
   54   2HB   SER   8          2HB       SER   8   0.690   2.467  -1.850
   55    HG   SER   8           HG       SER   8   2.510   3.689  -1.048
   56    H    GLY   9           H        GLY   9  -1.164   1.167  -0.914
   57   1HA   GLY   9          2HA       GLY   9  -2.665   1.477   0.728
   58   2HA   GLY   9          1HA       GLY   9  -1.333   1.998   1.740
   59    H    TYR  10           H        TYR  10  -1.930  -1.236   0.215
   60    HA   TYR  10           HA       TYR  10  -2.953  -2.479   2.482
   61   1HB   TYR  10          1HB       TYR  10  -2.834  -3.207  -0.010
   62   2HB   TYR  10          2HB       TYR  10  -1.140  -3.576   0.244
   63    HD1  TYR  10          1HD       TYR  10  -4.597  -4.599   1.016
   64    HD2  TYR  10          2HD       TYR  10  -0.452  -5.557   1.475
   65    HE1  TYR  10          1HE       TYR  10  -5.216  -6.941   1.790
   66    HE2  TYR  10          2HE       TYR  10  -1.085  -7.895   2.247
   67    HH   TYR  10           HH       TYR  10  -2.684  -9.267   2.698
   68    H    GLU  11           H        GLU  11   0.448  -2.124   1.296
   69    HA   GLU  11           HA       GLU  11   1.394  -3.958   3.221
   70   1HB   GLU  11          1HB       GLU  11   2.635  -2.150   1.151
   71   2HB   GLU  11          2HB       GLU  11   3.672  -2.829   2.389
   72   1HG   GLU  11          1HG       GLU  11   1.832  -4.455   0.571
   73   2HG   GLU  11          2HG       GLU  11   3.558  -4.265   0.335
   74    H    VAL  12           H        VAL  12   0.952  -0.438   3.035
   75    HA   VAL  12           HA       VAL  12   2.611   0.198   5.233
   76    HB   VAL  12           HB       VAL  12   0.397   1.550   3.721
   77   1HG1  VAL  12          3HG1      VAL  12   1.744   2.559   6.245
   78   2HG1  VAL  12          1HG1      VAL  12   0.880   3.607   5.095
   79   3HG1  VAL  12          2HG1      VAL  12   0.004   2.318   5.956
   80   1HG2  VAL  12          3HG2      VAL  12   2.697   1.386   2.762
   81   2HG2  VAL  12          1HG2      VAL  12   2.149   3.059   3.019
   82   3HG2  VAL  12          2HG2      VAL  12   3.303   2.317   4.152
   83    H    HIS  13           H        HIS  13  -0.865  -0.660   4.834
   84    HA   HIS  13           HA       HIS  13  -1.525  -0.226   7.525
   85   1HB   HIS  13          1HB       HIS  13  -3.160  -0.316   5.688
   86   2HB   HIS  13          2HB       HIS  13  -2.816  -2.018   5.448
   87    HD2  HIS  13          2HD       HIS  13  -3.146  -0.979   9.176
   88    HE1  HIS  13          1HE       HIS  13  -6.811  -2.823   8.046
   89    HE2  HIS  13          2HE       HIS  13  -5.350  -1.956   9.999
   90    H    HIS  14           H        HIS  14  -0.528  -3.168   5.663
   91    HA   HIS  14           HA       HIS  14  -0.446  -4.625   8.178
   92   1HB   HIS  14          1HB       HIS  14  -0.084  -5.649   5.349
   93   2HB   HIS  14          2HB       HIS  14  -0.263  -6.619   6.798
   94    HD2  HIS  14          2HD       HIS  14  -2.884  -4.285   7.613
   95    HE1  HIS  14          1HE       HIS  14  -4.771  -6.701   4.661
   96    HE2  HIS  14          2HE       HIS  14  -5.103  -5.017   6.598
   97    H    GLN  15           H        GLN  15   1.445  -2.637   8.165
   98    HA   GLN  15           HA       GLN  15   3.826  -3.308   6.919
   99   1HB   GLN  15          1HB       GLN  15   4.847  -1.730   8.608
  100   2HB   GLN  15          2HB       GLN  15   3.476  -1.065   7.742
  101   1HG   GLN  15          1HG       GLN  15   1.988  -1.743   9.684
  102   2HG   GLN  15          2HG       GLN  15   3.419  -2.259  10.553
  103   1HE2  GLN  15          2HE2      GLN  15   1.988   0.503   8.852
  104   2HE2  GLN  15          1HE2      GLN  15   2.621   1.747   9.878
  105    H    LYS  16           H        LYS  16   5.723  -4.417   7.660
  106    HA   LYS  16           HA       LYS  16   5.635  -5.921  10.073
  107   1HB   LYS  16          1HB       LYS  16   5.316  -8.136   9.052
  108   2HB   LYS  16          2HB       LYS  16   3.882  -7.136   8.931
  109   1HG   LYS  16          1HG       LYS  16   4.808  -6.446   6.576
  110   2HG   LYS  16          2HG       LYS  16   5.872  -7.829   6.739
  111   1HD   LYS  16          1HD       LYS  16   4.007  -9.369   6.901
  112   2HD   LYS  16          2HD       LYS  16   2.857  -8.064   7.111
  113   1HE   LYS  16          1HE       LYS  16   4.517  -8.525   4.586
  114   2HE   LYS  16          2HE       LYS  16   2.844  -9.008   4.780
  115   1HZ   LYS  16          2HZ       LYS  16   2.598  -6.513   5.421
  116   2HZ   LYS  16          3HZ       LYS  16   3.948  -6.345   4.518
  117   3HZ   LYS  16          1HZ       LYS  16   2.597  -6.979   3.856

  No H/Q in entry =         117
  Start of MODEL   20
    1    H1   ASP   1          3HN       ASP   1  -0.027   3.815 -11.145
    2    H2   ASP   1          2HN       ASP   1  -0.970   4.937 -11.916
    3    H3   ASP   1          1HN       ASP   1   0.677   5.106 -11.906
    4    HA   ASP   1           HA       ASP   1   0.789   5.651  -9.724
    5   1HB   ASP   1          1HB       ASP   1  -0.178   7.399 -11.260
    6   2HB   ASP   1          2HB       ASP   1  -1.782   6.732 -11.029
    7    H    ALA   2           H        ALA   2  -2.541   4.494 -10.568
    8    HA   ALA   2           HA       ALA   2  -3.495   4.812  -7.940
    9   1HB   ALA   2          3HB       ALA   2  -4.521   3.164 -10.287
   10   2HB   ALA   2          1HB       ALA   2  -5.450   3.554  -8.819
   11   3HB   ALA   2          2HB       ALA   2  -4.940   4.855  -9.922
   12    H    GLU   3           H        GLU   3  -2.105   2.050  -9.788
   13    HA   GLU   3           HA       GLU   3  -2.897   0.155  -7.882
   14   1HB   GLU   3          1HB       GLU   3  -1.225  -1.320  -9.152
   15   2HB   GLU   3          2HB       GLU   3  -2.527  -0.631 -10.101
   16   1HG   GLU   3          1HG       GLU   3   0.071   0.901  -9.863
   17   2HG   GLU   3          2HG       GLU   3   0.000  -0.477 -10.943
   18    H    PHE   4           H        PHE   4  -0.043   2.236  -8.312
   19    HA   PHE   4           HA       PHE   4   1.639   0.830  -6.542
   20   1HB   PHE   4          1HB       PHE   4   2.541   2.436  -8.146
   21   2HB   PHE   4          2HB       PHE   4   1.395   3.670  -7.661
   22    HD1  PHE   4          1HD       PHE   4   4.457   1.880  -6.656
   23    HD2  PHE   4          2HD       PHE   4   1.856   5.131  -5.834
   24    HE1  PHE   4          1HE       PHE   4   6.161   2.847  -5.087
   25    HE2  PHE   4          2HE       PHE   4   3.560   6.098  -4.265
   26    HZ   PHE   4           HZ       PHE   4   5.693   4.945  -3.910
   27    H    ARG   5           H        ARG   5  -0.547   3.697  -6.156
   28    HA   ARG   5           HA       ARG   5   0.047   4.112  -3.495
   29   1HB   ARG   5          1HB       ARG   5  -2.453   4.687  -5.152
   30   2HB   ARG   5          2HB       ARG   5  -2.304   5.215  -3.487
   31   1HG   ARG   5          1HG       ARG   5  -0.212   6.464  -4.075
   32   2HG   ARG   5          2HG       ARG   5  -0.371   5.942  -5.740
   33   1HD   ARG   5          1HD       ARG   5  -2.816   7.015  -5.513
   34   2HD   ARG   5          2HD       ARG   5  -2.076   7.907  -4.198
   35    HE   ARG   5           HE       ARG   5  -1.484   8.192  -7.064
   36   1HH1  ARG   5          2HH1      ARG   5  -0.572   9.004  -3.769
   37   2HH1  ARG   5          1HH1      ARG   5   0.583  10.204  -4.245
   38   1HH2  ARG   5          2HH2      ARG   5   0.155   9.673  -7.699
   39   2HH2  ARG   5          1HH2      ARG   5   0.903  10.673  -6.499
   40    H    HIS   6           H        HIS   6  -2.240   1.911  -5.160
   41    HA   HIS   6           HA       HIS   6  -3.743   1.218  -2.910
   42   1HB   HIS   6          1HB       HIS   6  -4.615   0.776  -5.073
   43   2HB   HIS   6          2HB       HIS   6  -3.199  -0.139  -5.552
   44    HD2  HIS   6          2HD       HIS   6  -3.116  -2.823  -4.632
   45    HE1  HIS   6          1HE       HIS   6  -7.057  -2.826  -3.026
   46    HE2  HIS   6          2HE       HIS   6  -5.019  -4.257  -3.729
   47    H    ASP   7           H        ASP   7  -0.867  -0.352  -4.475
   48    HA   ASP   7           HA       ASP   7  -0.861  -2.504  -2.735
   49   1HB   ASP   7          1HB       ASP   7   1.192  -1.215  -4.553
   50   2HB   ASP   7          2HB       ASP   7   1.693  -2.517  -3.492
   51    H    SER   8           H        SER   8   0.780   0.712  -2.748
   52    HA   SER   8           HA       SER   8   2.495   0.223  -0.633
   53   1HB   SER   8          1HB       SER   8   2.639   2.153  -2.228
   54   2HB   SER   8          2HB       SER   8   1.224   2.865  -1.480
   55    HG   SER   8           HG       SER   8   2.529   2.728   0.601
   56    H    GLY   9           H        GLY   9  -0.902   1.409  -0.796
   57   1HA   GLY   9          2HA       GLY   9  -2.458   1.748   0.791
   58   2HA   GLY   9          1HA       GLY   9  -1.168   2.142   1.909
   59    H    TYR  10           H        TYR  10  -1.847  -0.940   0.118
   60    HA   TYR  10           HA       TYR  10  -2.997  -2.271   2.291
   61   1HB   TYR  10          1HB       TYR  10  -3.215  -3.048  -0.029
   62   2HB   TYR  10          2HB       TYR  10  -1.480  -3.008  -0.273
   63    HD1  TYR  10          1HD       TYR  10  -0.060  -4.844   0.459
   64    HD2  TYR  10          2HD       TYR  10  -4.273  -4.905   1.206
   65    HE1  TYR  10          1HE       TYR  10   0.071  -7.316   1.036
   66    HE2  TYR  10          2HE       TYR  10  -4.127  -7.377   1.782
   67    HH   TYR  10           HH       TYR  10  -0.997  -9.063   1.711
   68    H    GLU  11           H        GLU  11   0.408  -2.088   1.087
   69    HA   GLU  11           HA       GLU  11   1.374  -4.053   2.781
   70   1HB   GLU  11          1HB       GLU  11   2.593  -1.779   1.218
   71   2HB   GLU  11          2HB       GLU  11   3.600  -2.624   2.377
   72   1HG   GLU  11          1HG       GLU  11   2.058  -3.912   0.075
   73   2HG   GLU  11          2HG       GLU  11   3.791  -3.654   0.131
   74    H    VAL  12           H        VAL  12   1.086  -0.471   3.154
   75    HA   VAL  12           HA       VAL  12   2.608  -0.403   5.537
   76    HB   VAL  12           HB       VAL  12   0.781   1.506   4.097
   77   1HG1  VAL  12          1HG1      VAL  12   2.185   1.932   6.751
   78   2HG1  VAL  12          2HG1      VAL  12   1.595   3.257   5.719
   79   3HG1  VAL  12          3HG1      VAL  12   0.446   2.079   6.398
   80   1HG2  VAL  12          3HG2      VAL  12   3.042   1.006   3.168
   81   2HG2  VAL  12          1HG2      VAL  12   2.820   2.713   3.619
   82   3HG2  VAL  12          2HG2      VAL  12   3.759   1.629   4.674
   83    H    HIS  13           H        HIS  13  -0.822  -0.909   4.732
   84    HA   HIS  13           HA       HIS  13  -1.884  -0.376   7.240
   85   1HB   HIS  13          1HB       HIS  13  -3.190  -0.630   5.167
   86   2HB   HIS  13          2HB       HIS  13  -2.813  -2.341   5.127
   87    HD2  HIS  13          2HD       HIS  13  -4.968  -3.730   6.027
   88    HE1  HIS  13          1HE       HIS  13  -6.299  -0.993   9.001
   89    HE2  HIS  13          2HE       HIS  13  -6.733  -3.243   7.799
   90    H    HIS  14           H        HIS  14  -0.130  -3.183   5.923
   91    HA   HIS  14           HA       HIS  14  -0.721  -4.695   8.328
   92   1HB   HIS  14          1HB       HIS  14   0.742  -5.408   5.773
   93   2HB   HIS  14          2HB       HIS  14   0.563  -6.497   7.135
   94    HD2  HIS  14          2HD       HIS  14  -2.777  -5.055   7.229
   95    HE1  HIS  14          1HE       HIS  14  -3.087  -7.874   4.056
   96    HE2  HIS  14          2HE       HIS  14  -4.363  -6.404   5.760
   97    H    GLN  15           H        GLN  15   2.286  -3.926   6.410
   98    HA   GLN  15           HA       GLN  15   3.773  -4.638   8.742
   99   1HB   GLN  15          1HB       GLN  15   4.766  -3.691   6.018
  100   2HB   GLN  15          2HB       GLN  15   5.737  -4.460   7.257
  101   1HG   GLN  15          1HG       GLN  15   3.968  -6.414   7.094
  102   2HG   GLN  15          2HG       GLN  15   3.534  -5.680   5.563
  103   1HE2  GLN  15          1HE2      GLN  15   4.783  -5.936   3.818
  104   2HE2  GLN  15          2HE2      GLN  15   6.267  -6.827   3.762
  105    H    LYS  16           H        LYS  16   4.521  -3.222  10.262
  106    HA   LYS  16           HA       LYS  16   5.397  -0.614   9.466
  107   1HB   LYS  16          1HB       LYS  16   3.877   0.664  10.854
  108   2HB   LYS  16          2HB       LYS  16   2.978  -0.224   9.641
  109   1HG   LYS  16          1HG       LYS  16   2.568  -2.044  11.382
  110   2HG   LYS  16          2HG       LYS  16   3.317  -1.002  12.575
  111   1HD   LYS  16          1HD       LYS  16   0.957  -0.609  12.766
  112   2HD   LYS  16          2HD       LYS  16   1.603   0.796  11.942
  113   1HE   LYS  16          1HE       LYS  16  -0.391   0.124  10.741
  114   2HE   LYS  16          2HE       LYS  16   0.979  -0.284   9.727
  115   1HZ   LYS  16          3HZ       LYS  16  -0.322  -2.192  11.543
  116   2HZ   LYS  16          1HZ       LYS  16  -0.665  -2.066   9.951
  117   3HZ   LYS  16          2HZ       LYS  16   0.825  -2.530  10.431

  No H/Q in entry =         117