*HEADER    HYDROLASE                               20-OCT-00   1E9K
*TITLE     THE STRUCTURE OF THE RACK1 INTERACTION SITES LOCATED WITHIN
*TITLE    2 THE UNIQUE N-TERMINAL REGION OF THE CAMP-SPECIFIC
*TITLE    3 PHOSPHODIESTERASE, PDE4D5.
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: CAMP SPECIFIC PHOSPHODIESTERASE PDE4D5;
*COMPND   3 CHAIN: A;
*COMPND   4 FRAGMENT: RACK1 INTERACTION SITE WITHIN UNIQUE N-TERMINAL
*COMPND   5 REGION (RESIDUES 12-49);
*COMPND   6 EC: 3.1.4.17
*SOURCE    MOL_ID: 1;
*SOURCE   2 SYNTHETIC: YES;
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
*SOURCE   4 ORGANISM_COMMON: HUMAN
*KEYWDS    CAMP-SPECIFIC PHOSPHODIESTERASE
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE
*AUTHOR    G.B.BOLGER,K.J.SMITH,A.MCCAHILL,E.I.HYDE,M.R.STEELE,
*AUTHOR   2 M.D.HOUSLAY
*REVDAT   1   18-OCT-01 1E9K    0






!1V 2P 3E 4V 5D 6N 7P 8H 9C 10P 11N 12P 13W 14L 15N 16E 17D 18L 19V 20K

!21S 22L 23R 24E 25N 26L 27L 28Q 29H 30E 31K 32S 33K 34T 35A 36R 37K 38S

!----------------------------------------------------------------------------

!i,i

assign (resid 1 and name HA ) (resid 1 and name HG1# ) 1.0 0.0 4.5 !

assign (resid 1 and name HA ) (resid 1 and name HG2# ) 1.0 0.0 4.5 !

!i,i+1

assign (resid 1 and name HA ) (resid 2 and name HD1 ) 1.0 0.0 2.0 !

assign (resid 1 and name HA ) (resid 2 and name HD2 ) 1.0 0.0 2.0 !

assign (resid 1 and name HG1# ) (resid 2 and name HD1 ) 1.0 0.0 4.0 !

assign (resid 1 and name HG1# ) (resid 2 and name HD2 ) 1.0 0.0 4.0 !

assign (resid 1 and name HG2# ) (resid 2 and name HD1 ) 1.0 0.0 4.0 !

assign (resid 1 and name HG2# ) (resid 2 and name HD2 ) 1.0 0.0 4.0 !

!i,i+2

assign (resid 1 and name HG1# ) (resid 3 and name HB# ) 1.0 0.0 4.5 !

assign (resid 1 and name HG2# ) (resid 3 and name HB# ) 1.0 0.0 4.5 !

!----------------------------------------------------------------------------

!i,i+1

assign (resid 2 and name HA ) (resid 3 and name HN ) 2.0 0.0 4.0 !

assign (resid 2 and name HD# ) (resid 3 and name HN ) 3.0 0.0 4.0 !

assign (resid 2 and name HD1 ) (resid 3 and name HG# ) 1.0 0.0 3.5 !

assign (resid 2 and name HD2 ) (resid 3 and name HG# ) 1.0 0.0 3.5 !

assign (resid 2 and name HD# ) (resid 3 and name HB# ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 3 and name HN ) (resid 3 and name HA ) 1.0 0.0 3.0 !

assign (resid 3 and name HN ) (resid 3 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 3 and name HN ) (resid 3 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 3 and name HN ) (resid 3 and name HG# ) 1.0 0.0 4.0 !

assign (resid 3 and name HA ) (resid 3 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 3 and name HA ) (resid 3 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 3 and name HA ) (resid 3 and name HG# ) 1.0 0.0 4.0 !

!i,i+1

assign (resid 3 and name HA ) (resid 4 and name HN ) 1.0 0.0 4.0 !

assign (resid 3 and name HN ) (resid 4 and name HN ) 1.0 0.0 2.5 !

assign (resid 3 and name HG# ) (resid 4 and name HN ) 1.0 0.0 3.5 !

assign (resid 3 and name HN ) (resid 4 and name HG1# ) 3.0 0.0 5.5 !

assign (resid 3 and name HN ) (resid 4 and name HG2# ) 3.0 0.0 5.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 4 and name HN ) (resid 4 and name HA ) 1.0 0.0 3.0 !

assign (resid 4 and name HN ) (resid 4 and name HB ) 1.0 0.0 3.0 !

assign (resid 4 and name HN ) (resid 4 and name HG## ) 2.0 0.0 4.0 !

assign (resid 4 and name HA ) (resid 4 and name HB ) 1.0 0.0 3.0 !

!i,i+1

assign (resid 4 and name HA ) (resid 5 and name HN ) 1.0 0.0 3.0 !

assign (resid 4 and name HN ) (resid 5 and name HN ) 1.0 0.0 2.5 !

assign (resid 4 and name HA ) (resid 5 and name HA ) 1.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 5 and name HN ) (resid 5 and name HA ) 1.0 0.0 3.5 !

assign (resid 5 and name HN ) (resid 5 and name HB# ) 1.0 0.0 4.5 !

assign (resid 5 and name HA ) (resid 5 and name HB# ) 1.0 0.0 4.0 !

!i,i+1

assign (resid 5 and name HA ) (resid 6 and name HN ) 1.0 0.0 2.0 !

assign (resid 5 and name HB# ) (resid 6 and name HN ) 1.0 0.0 4.5 !

assign (resid 5 and name HN ) (resid 6 and name HB# ) 2.0 0.0 4.0 !

!i,i+2

assign (resid 5 and name HA ) (resid 7 and name HD1 ) 1.0 0.0 4.0 !

assign (resid 5 and name HA ) (resid 7 and name HD2 ) 1.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 6 and name HN ) (resid 6 and name HA ) 1.0 0.0 3.0 !

assign (resid 6 and name HN ) (resid 6 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 6 and name HN ) (resid 6 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 6 and name HN ) (resid 6 and name HD21 ) 3.0 0.0 4.0 !

    or (resid 6 and name HN ) (resid 6 and name HD22 ) 

assign (resid 6 and name HA ) (resid 6 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 6 and name HA ) (resid 6 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 6 and name HA ) (resid 6 and name HD21 ) 3.0 0.0 5.0 !

assign (resid 6 and name HA ) (resid 6 and name HD22 ) 3.0 0.0 5.0 !

assign (resid 6 and name HB1 ) (resid 6 and name HD21 ) 1.0 0.0 4.0 !

assign (resid 6 and name HB1 ) (resid 6 and name HD22 ) 1.0 0.0 4.0 !

assign (resid 6 and name HB2 ) (resid 6 and name HD21 ) 1.0 0.0 4.0 !

assign (resid 6 and name HB2 ) (resid 6 and name HD22 ) 1.0 0.0 4.0 !

assign (resid 6 and name HD21 ) (resid 6 and name HD22 ) 1.0 0.0 3.0 !

!i,i+1

assign (resid 6 and name HA ) (resid 7 and name HD1 ) 1.0 0.0 2.0 !

assign (resid 6 and name HA ) (resid 7 and name HD2 ) 1.0 0.0 2.0 !

assign (resid 6 and name HB1 ) (resid 7 and name HD1 ) 1.0 0.0 3.5 !

assign (resid 6 and name HB1 ) (resid 7 and name HD2 ) 1.0 0.0 3.5 !

assign (resid 6 and name HB2 ) (resid 7 and name HD1 ) 1.0 0.0 3.5 !

assign (resid 6 and name HB2 ) (resid 7 and name HD2 ) 1.0 0.0 3.5 !

assign (resid 6 and name HD21 ) (resid 7 and name HD1 ) 3.0 0.0 4.0 !

assign (resid 6 and name HD21 ) (resid 7 and name HD2 ) 3.0 0.0 4.0 !

assign (resid 6 and name HD22 ) (resid 7 and name HD1 ) 3.0 0.0 4.0 !

assign (resid 6 and name HD22 ) (resid 7 and name HD2 ) 3.0 0.0 4.0 !

assign (resid 6 and name HN ) (resid 7 and name HD1 ) 2.0 0.0 4.0 !

assign (resid 6 and name HN ) (resid 7 and name HD2 ) 2.0 0.0 4.0 !

assign (resid 6 and name HA ) (resid 7 and name HA ) 1.0 0.0 3.5 !

assign (resid 6 and name HA ) (resid 7 and name HG1 ) 1.0 0.0 4.0 !

assign (resid 6 and name HA ) (resid 7 and name HG2 ) 1.0 0.0 4.0 !

assign (resid 6 and name HA ) (resid 7 and name HB1) 1.0 0.0 3.5 !

    or (resid 6 and name HA ) (resid 7 and name HB2)

!i,i+2

assign (resid 6 and name HA ) (resid 8 and name HN ) 1.0 0.0 3.5 !

assign (resid 6 and name HD21 ) (resid 8 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 6 and name HD22 ) (resid 8 and name HB1 )

assign (resid 6 and name HD21 ) (resid 8 and name HB2 ) 2.0 0.0 4.0 !

    or (resid 6 and name HD22 ) (resid 8 and name HB2 )

assign (resid 6 and name HB1 ) (resid 8 and name HN ) 2.0 0.0 4.0 !

    or (resid 6 and name HB2 ) (resid 8 and name HN )

!----------------------------------------------------------------------------

!i,i+1

assign (resid 7 and name HA ) (resid 8 and name HN ) 1.0 0.0 3.0 !

assign (resid 7 and name HD1 ) (resid 8 and name HN ) 1.0 0.0 4.5 !

assign (resid 7 and name HD2 ) (resid 8 and name HN ) 1.0 0.0 4.5 !

assign (resid 7 and name HA ) (resid 8 and name HD2 ) 3.0 0.0 4.0 !

assign (resid 7 and name HB1 ) (resid 8 and name HA ) 1.0 0.0 3.5 !

    or (resid 7 and name HB2 ) (resid 8 and name HA )

assign (resid 7 and name HB2 ) (resid 8 and name HA ) 2.0 0.0 4.0 !

    or (resid 7 and name HB1 ) (resid 8 and name HA )

assign (resid 7 and name HB1 ) (resid 8 and name HN ) 1.0 0.0 3.5 !

assign (resid 7 and name HB2 ) (resid 8 and name HN ) 1.0 0.0 3.5 !

assign (resid 7 and name HG# ) (resid 8 and name HN ) 1.0 0.0 4.5 !

!i,i+2

assign (resid 7 and name HA ) (resid 9 and name HN ) 1.0 0.0 4.0 !

assign (resid 7 and name HD1 ) (resid 9 and name HN ) 2.0 0.0 4.0 !

assign (resid 7 and name HD2 ) (resid 9 and name HN ) 2.0 0.0 4.0 !

!i,i+4

assign (resid 7 and name HD1 ) (resid 11 and name HN ) 1.0 0.0 4.0 !

assign (resid 7 and name HD2 ) (resid 11 and name HN ) 1.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 8 and name HN ) (resid 8 and name HA ) 1.0 0.0 3.0 !

assign (resid 8 and name HN ) (resid 8 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 8 and name HN ) (resid 8 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 8 and name HN ) (resid 8 and name HD2 ) 2.0 0.0 4.0 !

assign (resid 8 and name HA ) (resid 8 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 8 and name HA ) (resid 8 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 8 and name HB1 ) (resid 8 and name HD2 ) 2.0 0.0 4.0 !

assign (resid 8 and name HD2 ) (resid 8 and name HA ) 2.0 0.0 4.0 !

!i,i+1

assign (resid 8 and name HA ) (resid 9 and name HN ) 1.0 0.0 4.0 !

assign (resid 8 and name HN ) (resid 9 and name HN ) 1.0 0.0 2.5 !

assign (resid 8 and name HB1 ) (resid 9 and name HN ) 1.0 0.0 2.5 !

assign (resid 8 and name HB2 ) (resid 9 and name HN ) 1.0 0.0 2.5 !

assign (resid 8 and name HN ) (resid 9 and name HB# ) 1.0 0.0 4.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 9 and name HN ) (resid 9 and name HA ) 2.0 0.0 4.0 !

assign (resid 9 and name HN ) (resid 9 and name HB# ) 1.0 0.0 4.0 !

!i,i+1

assign (resid 9 and name HN ) (resid 10 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 9 and name HN ) (resid 10 and name HB2 )

    or (resid 9 and name HN ) (resid 10 and name HG1 )

    or (resid 9 and name HN ) (resid 10 and name HG2 )

!i,i+3

assign (resid 9 and name HN ) (resid 12 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 9 and name HN ) (resid 12 and name HB2 )

!----------------------------------------------------------------------------

!i,i+1

assign (resid 10 and name HA ) (resid 11 and name HN ) 1.0 0.0 2.0 !

assign (resid 10 and name HA ) (resid 11 and name HA ) 1.0 0.0 3.5 !

assign (resid 10 and name HA ) (resid 11 and name HB1 ) 1.0 0.0 4.0 !

assign (resid 10 and name HA ) (resid 11 and name HB2 ) 1.0 0.0 4.0 !

!i,i+2

assign (resid 10 and name HA ) (resid 12 and name HD1 ) 3.0 0.0 4.0 !

    or (resid 10 and name HA ) (resid 12 and name HD2 )

!----------------------------------------------------------------------------

!i,i

assign (resid 11 and name HN ) (resid 11 and name HA ) 1.0 0.0 3.0 !

assign (resid 11 and name HN ) (resid 11 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 11 and name HN ) (resid 11 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 11 and name HN ) (resid 11 and name HD21 ) 3.0 0.0 4.0 !

assign (resid 11 and name HN ) (resid 11 and name HD22 ) 3.0 0.0 4.0 !

assign (resid 11 and name HA ) (resid 11 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 11 and name HA ) (resid 11 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 11 and name HA ) (resid 11 and name HD21 ) 3.0 0.0 4.0 !

assign (resid 11 and name HA ) (resid 11 and name HD22 ) 3.0 0.0 4.0 !

assign (resid 11 and name HD21 ) (resid 11 and name HD22 ) 1.0 0.0 3.0 !

assign (resid 11 and name HD21 ) (resid 11 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 11 and name HD21 ) (resid 11 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 11 and name HD22 ) (resid 11 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 11 and name HD22 ) (resid 11 and name HB2 ) 1.0 0.0 3.0 !

!i,i+1

assign (resid 11 and name HN ) (resid 12 and name HD1 ) 1.0 0.0 4.0 !

assign (resid 11 and name HN ) (resid 12 and name HD2 ) 1.0 0.0 4.0 !

assign (resid 11 and name HB1 ) (resid 12 and name HD1 ) 1.0 0.0 2.0 !

assign (resid 11 and name HB2 ) (resid 12 and name HD1 ) 1.0 0.0 2.0 !

assign (resid 11 and name HB1 ) (resid 12 and name HD2 ) 1.0 0.0 2.5 !

assign (resid 11 and name HB2 ) (resid 12 and name HD2 ) 1.0 0.0 2.5 !

assign (resid 11 and name HA ) (resid 12 and name HB1 ) 1.0 0.0 4.5 !

assign (resid 11 and name HA ) (resid 12 and name HB2 ) 1.0 0.0 4.5 !

assign (resid 11 and name HA ) (resid 12 and name HG1 ) 1.0 0.0 4.0 !

assign (resid 11 and name HA ) (resid 12 and name HG2 ) 1.0 0.0 4.0 !

assign (resid 11 and name HA ) (resid 12 and name HA ) 1.0 0.0 3.5 !

assign (resid 11 and name HA ) (resid 12 and name HD1 ) 1.0 0.0 2.0 !

assign (resid 11 and name HA ) (resid 12 and name HD2 ) 1.0 0.0 2.0 !

assign (resid 11 and name HB1 ) (resid 12 and name HB# ) 2.0 0.0 4.0 !

assign (resid 11 and name HB2 ) (resid 12 and name HB# ) 2.0 0.0 4.0 !

!i,i+2

assign (resid 11 and name HA ) (resid 13 and name HN ) 1.0 0.0 3.5 !

assign (resid 11 and name HD21 ) (resid 13 and name HD1 ) 2.0 0.0 4.5 !

    or (resid 11 and name HD22 ) (resid 13 and name HD1 )

assign (resid 11 and name HD21 ) (resid 13 and name HE3 ) 1.0 0.0 4.5 !

    or (resid 11 and name HD22 ) (resid 13 and name HE3 )

assign (resid 11 and name HD21 ) (resid 13 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 11 and name HD22 ) (resid 13 and name HB1 )

assign (resid 11 and name HD21 ) (resid 13 and name HB2 ) 2.0 0.0 4.0 !

    or (resid 11 and name HD22 ) (resid 13 and name HB2 )

assign (resid 11 and name HA ) (resid 13 and name HZ3 ) 2.0 0.0 4.5 !

assign (resid 11 and name HA ) (resid 13 and name HD1 ) 3.0 0.0 4.5 !

assign (resid 11 and name HA ) (resid 13 and name HZ2 ) 2.0 0.0 4.5 !

assign (resid 11 and name HA ) (resid 13 and name HE3 ) 2.0 0.0 4.5 !

assign (resid 11 and name HB1 ) (resid 13 and name HE3 ) 1.0 0.0 4.0 !

assign (resid 11 and name HB2 ) (resid 13 and name HE3 ) 1.0 0.0 4.0 !

assign (resid 11 and name HB1 ) (resid 13 and name HD1 ) 2.0 0.0 4.5 !

assign (resid 11 and name HB2 ) (resid 13 and name HD1 ) 2.0 0.0 4.5 !

assign (resid 11 and name HB1 ) (resid 13 and name HA ) 2.0 0.0 4.0 !

    or (resid 11 and name HB2 ) (resid 13 and name HA )

!i,i+3

assign (resid 11 and name HD21 ) (resid 14 and name HG ) 1.0 0.0 4.0 !

    or (resid 11 and name HD21 ) (resid 14 and name HB# )

    or (resid 11 and name HD22 ) (resid 14 and name HG )

    or (resid 11 and name HD22 ) (resid 14 and name HB# )

assign (resid 11 and name HD21 ) (resid 14 and name HG ) 2.0 0.0 4.0 !

    or (resid 11 and name HD21 ) (resid 14 and name HB# )

    or (resid 11 and name HD22 ) (resid 14 and name HG )

    or (resid 11 and name HD22 ) (resid 14 and name HB# )

assign (resid 11 and name HD21 ) (resid 14 and name HD## ) 2.0 0.0 4.0 !

    or (resid 11 and name HD22 ) (resid 14 and name HD## )

assign (resid 11 and name HB1 ) (resid 14 and name HB# ) 2.0 0.0 4.0 !

    or (resid 11 and name HB1 ) (resid 14 and name HG)

assign (resid 11 and name HB2 ) (resid 14 and name HB# ) 2.0 0.0 4.0 !

    or (resid 11 and name HB2 ) (resid 14 and name HG)

assign (resid 11 and name HB1 ) (resid 14 and name HB# ) 2.0 0.0 4.0 !

    or (resid 11 and name HB1 ) (resid 14 and name HG)

assign (resid 11 and name HB2 ) (resid 14 and name HB# ) 2.0 0.0 4.0 !

    or (resid 11 and name HB2 ) (resid 14 and name HG)

assign (resid 11 and name HB1 ) (resid 14 and name HD## ) 2.0 0.0 4.0 !

assign (resid 11 and name HB2 ) (resid 14 and name HD## ) 2.0 0.0 4.0 !

assign (resid 11 and name HN ) (resid 14 and name HD## ) 3.0 0.0 4.5 !

assign (resid 11 and name HN ) (resid 14 and name HB# ) 2.0 0.0 4.0 !

    or (resid 11 and name HN ) (resid 14 and name HG )

assign (resid 11 and name HD2# ) (resid 14 and name HA ) 3.0 0.0 4.0 !

!i,i+4

assign (resid 11 and name HN ) (resid 15 and name HD21 ) 3.0 0.0 4.0 !

assign (resid 11 and name HN ) (resid 15 and name HD22 ) 3.0 0.0 4.0 !

assign (resid 11 and name HN ) (resid 15 and name HB1 ) 2.0 0.0 4.0 !

assign (resid 11 and name HN ) (resid 15 and name HB2 ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i+1

assign (resid 12 and name HD1 ) (resid 13 and name HN ) 1.0 0.0 2.5 !

assign (resid 12 and name HD2 ) (resid 13 and name HN ) 1.0 0.0 2.5 !

assign (resid 12 and name HD1 ) (resid 13 and name HH2 ) 2.0 0.0 4.5 !

assign (resid 12 and name HD2 ) (resid 13 and name HH2 ) 2.0 0.0 4.5 !

assign (resid 12 and name HD1 ) (resid 13 and name HZ3 ) 1.0 0.0 4.0 !

assign (resid 12 and name HD2 ) (resid 13 and name HZ3 ) 1.0 0.0 4.0 !

assign (resid 12 and name HD1 ) (resid 13 and name HE3 ) 1.0 0.0 3.5 !

assign (resid 12 and name HD2 ) (resid 13 and name HE3 ) 1.0 0.0 3.5 !

assign (resid 12 and name HD1) (resid 13 and name HA ) 2.0 0.0 4.0 !

    or (resid 12 and name HD2) (resid 13 and name HA )

assign (resid 12 and name HD1) (resid 13 and name HA ) 2.0 0.0 4.0 !

    or (resid 12 and name HD2) (resid 13 and name HA )

assign (resid 12 and name HG1 ) (resid 13 and name HZ3 ) 2.0 0.0 4.5 !

assign (resid 12 and name HG2 ) (resid 13 and name HZ3 ) 2.0 0.0 4.5 !

assign (resid 12 and name HB# ) (resid 13 and name HZ3 ) 3.0 0.0 4.5 !

assign (resid 12 and name HD1 ) (resid 13 and name HD1 ) 1.0 0.0 4.5 !

assign (resid 12 and name HD2 ) (resid 13 and name HD1 ) 1.0 0.0 4.5 !

assign (resid 12 and name HG1) (resid 13 and name HA ) 2.0 0.0 4.0 !

    or (resid 12 and name HG2) (resid 13 and name HA )

assign (resid 12 and name HG1) (resid 13 and name HA ) 1.0 0.0 4.0 !

    or (resid 12 and name HG2) (resid 13 and name HA )

assign (resid 12 and name HB# ) (resid 13 and name HA ) 1.0 0.0 4.0 !

assign (resid 12 and name HB1 ) (resid 13 and name HD1 ) 3.0 0.0 4.0 !

    or (resid 12 and name HB2 ) (resid 13 and name HD1 )

    or (resid 12 and name HG1 ) (resid 13 and name HD1 )

    or (resid 12 and name HG2 ) (resid 13 and name HD1 )

!i,i+2

assign (resid 12 and name HD1 ) (resid 14 and name HN ) 1.0 0.0 4.0 !

assign (resid 12 and name HD2 ) (resid 14 and name HN ) 1.0 0.0 4.0 !

assign (resid 12 and name HG1 ) (resid 14 and name HN ) 3.0 0.0 4.0 !

assign (resid 12 and name HG2 ) (resid 14 and name HN ) 3.0 0.0 4.0 !

!i,i+3

assign (resid 12 and name HA ) (resid 15 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 12 and name HA ) (resid 15 and name HB2 ) 1.0 0.0 3.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 13 and name HN ) (resid 13 and name HA ) 1.0 0.0 4.5 !

assign (resid 13 and name HN ) (resid 13 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 13 and name HN ) (resid 13 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 13 and name HA ) (resid 13 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 13 and name HA ) (resid 13 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 13 and name HA ) (resid 13 and name HE3 ) 2.0 0.0 4.0 !

assign (resid 13 and name HA ) (resid 13 and name HZ3 ) 3.0 0.0 4.5 !

assign (resid 13 and name HB1 ) (resid 13 and name HZ3 ) 2.0 0.0 4.5 !

assign (resid 13 and name HB2 ) (resid 13 and name HZ3 ) 2.0 0.0 4.5 !

assign (resid 13 and name HE3 ) (resid 13 and name HB1 ) 1.0 0.0 4.0 !

assign (resid 13 and name HE3 ) (resid 13 and name HB2 ) 1.0 0.0 4.0 !

assign (resid 13 and name HD1 ) (resid 13 and name HB1 ) 1.0 0.0 4.0 !

assign (resid 13 and name HD1 ) (resid 13 and name HB2 ) 1.0 0.0 4.0 !

assign (resid 13 and name HD1 ) (resid 13 and name HA ) 2.0 0.0 4.0 !

!i,i+1

assign (resid 13 and name HA ) (resid 14 and name HN ) 1.0 0.0 2.5 !

assign (resid 13 and name HN ) (resid 14 and name HN ) 1.0 0.0 2.0 !

assign (resid 13 and name HB1 ) (resid 14 and name HN ) 1.0 0.0 2.5 !

assign (resid 13 and name HB2 ) (resid 14 and name HN ) 1.0 0.0 2.5 !

assign (resid 13 and name HZ3 ) (resid 14 and name HA ) 3.0 0.0 5.0 !

assign (resid 13 and name HD1 ) (resid 14 and name HA ) 2.0 0.0 4.5 !

assign (resid 13 and name HD1 ) (resid 14 and name HD## ) 3.0 0.0 5.0 !

assign (resid 13 and name HA ) (resid 14 and name HD## ) 3.0 0.0 4.0 !

assign (resid 13 and name HB1 ) (resid 14 and name HB# ) 2.0 0.0 4.0 !

    or (resid 13 and name HB1 ) (resid 14 and name HG)

assign (resid 13 and name HB2 ) (resid 14 and name HB# ) 2.0 0.0 4.0 !

    or (resid 13 and name HB2 ) (resid 14 and name HG)

assign (resid 13 and name HA ) (resid 14 and name HB# ) 3.0 0.0 5.0 !

    or (resid 13 and name HA ) (resid 14 and name HG)

assign (resid 13 and name HA ) (resid 14 and name HB# ) 3.0 0.0 4.0 !

    or (resid 13 and name HA ) (resid 14 and name HG)

assign (resid 13 and name HA ) (resid 14 and name HA ) 1.0 0.0 4.0 !

!i,i+3

assign (resid 13 and name HA ) (resid 16 and name HB# ) 2.0 0.0 4.0 !

assign (resid 13 and name HA ) (resid 16 and name HG# ) 2.0 0.0 4.0 !

assign (resid 13 and name HD1 ) (resid 16 and name HG# ) 3.0 0.0 5.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 14 and name HN ) (resid 14 and name HA ) 1.0 0.0 3.0 !

assign (resid 14 and name HN ) (resid 14 and name HB# ) 1.0 0.0 4.0 !

    or (resid 14 and name HN ) (resid 14 and name HG )

assign (resid 14 and name HN ) (resid 14 and name HD## ) 2.0 0.0 4.5 !

assign (resid 14 and name HA ) (resid 14 and name HB# ) 1.0 0.0 4.0 !

    or (resid 14 and name HA ) (resid 14 and name HG )

assign (resid 14 and name HA ) (resid 14 and name HD## ) 2.0 0.0 4.5 !

!i,i+1

assign (resid 14 and name HA ) (resid 15 and name HN ) 1.0 0.0 2.0 !

assign (resid 14 and name HN ) (resid 15 and name HN ) 1.0 0.0 2.0 !

assign (resid 14 and name HA ) (resid 15 and name HD21 ) 3.0 0.0 4.0 !

assign (resid 14 and name HA ) (resid 15 and name HD22 ) 3.0 0.0 4.0 !

assign (resid 14 and name HD## ) (resid 15 and name HA ) 2.0 0.0 4.0 !

assign (resid 14 and name HG) (resid 15 and name HA ) 1.0 0.0 4.0 !

assign (resid 14 and name HB#) (resid 15 and name HA ) 2.0 0.0 4.0 !

assign (resid 14 and name HA ) (resid 15 and name HB1 ) 2.0 0.0 4.0 !

assign (resid 14 and name HA ) (resid 15 and name HB2 ) 2.0 0.0 4.0 !

assign (resid 14 and name HA ) (resid 15 and name HA ) 1.0 0.0 4.0 !

assign (resid 14 and name HN ) (resid 15 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 14 and name HN ) (resid 15 and name HB2 )

!i,i+2

assign (resid 14 and name HA ) (resid 16 and name HN ) 1.0 0.0 2.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 15 and name HN ) (resid 15 and name HA ) 1.0 0.0 3.0 !

assign (resid 15 and name HN ) (resid 15 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 15 and name HN ) (resid 15 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 15 and name HN ) (resid 15 and name HD21) 3.0 0.0 4.0 !

assign (resid 15 and name HN ) (resid 15 and name HD22) 3.0 0.0 4.0 !

assign (resid 15 and name HA ) (resid 15 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 15 and name HA ) (resid 15 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 15 and name HA ) (resid 15 and name HD21 ) 2.0 0.0 4.0 !

assign (resid 15 and name HA ) (resid 15 and name HD22 ) 2.0 0.0 4.0 !

assign (resid 15 and name HD21 ) (resid 15 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 15 and name HD21 ) (resid 15 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 15 and name HD22 ) (resid 15 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 15 and name HD22 ) (resid 15 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 15 and name HD21 ) (resid 15 and name HD22 ) 1.0 0.0 3.0 !

!i,i+1

assign (resid 15 and name HA ) (resid 16 and name HN ) 1.0 0.0 2.0 !

assign (resid 15 and name HN ) (resid 16 and name HN ) 1.0 0.0 2.5 !

assign (resid 15 and name HB1 ) (resid 16 and name HN ) 1.0 0.0 2.0 !

assign (resid 15 and name HB2 ) (resid 16 and name HN ) 1.0 0.0 2.0 !

assign (resid 15 and name HA ) (resid 16 and name HB# ) 1.0 0.0 4.5 !

assign (resid 15 and name HA ) (resid 16 and name HG# ) 3.0 0.0 5.0 !

assign (resid 15 and name HA ) (resid 16 and name HA ) 1.0 0.0 4.0 !

assign (resid 15 and name HB1 ) (resid 16 and name HA ) 1.0 0.0 3.5 !

assign (resid 15 and name HB2 ) (resid 16 and name HA ) 1.0 0.0 3.5 !

assign (resid 15 and name HN ) (resid 16 and name HG# ) 3.0 0.0 4.0 !

assign (resid 15 and name HN ) (resid 16 and name HB# ) 3.0 0.0 4.0 !

assign (resid 15 and name HB1 ) (resid 16 and name HG# ) 3.0 0.0 4.0 !

assign (resid 15 and name HB2 ) (resid 16 and name HG# ) 3.0 0.0 4.0 !

assign (resid 15 and name HB1 ) (resid 16 and name HB# ) 2.0 0.0 4.0 !

assign (resid 15 and name HB2 ) (resid 16 and name HB# ) 2.0 0.0 4.0 !

!i,i+4

assign (resid 15 and name HB1 ) (resid 19 and name HG1# ) 2.0 0.0 4.5 !

assign (resid 15 and name HB2 ) (resid 19 and name HG1# ) 2.0 0.0 4.5 !

assign (resid 15 and name HB1 ) (resid 19 and name HG2# ) 2.0 0.0 4.5 !

assign (resid 15 and name HB2 ) (resid 19 and name HG2# ) 2.0 0.0 4.5 !

assign (resid 15 and name HB1 ) (resid 19 and name HB ) 3.0 0.0 4.0 !

assign (resid 15 and name HB2 ) (resid 19 and name HB ) 3.0 0.0 4.0 !

assign (resid 15 and name HD21 ) (resid 19 and name HG1# ) 2.0 0.0 4.5 !

assign (resid 15 and name HD21 ) (resid 19 and name HG2# ) 2.0 0.0 4.5 !

assign (resid 15 and name HD22 ) (resid 19 and name HG1# ) 2.0 0.0 4.5 !

assign (resid 15 and name HD22 ) (resid 19 and name HG2# ) 2.0 0.0 4.5 !

assign (resid 15 and name HD21 ) (resid 19 and name HB ) 2.0 0.0 4.0 !

assign (resid 15 and name HD22 ) (resid 19 and name HB ) 2.0 0.0 4.0 !

!i,j

assign (resid 15 and name HD21 ) (resid 20 and name HG1 ) 2.0 0.0 4.0 !

assign (resid 15 and name HD22 ) (resid 20 and name HG1 ) 2.0 0.0 4.0 !

assign (resid 15 and name HD21 ) (resid 20 and name HG2 ) 2.0 0.0 4.0 !

assign (resid 15 and name HD22 ) (resid 20 and name HG2 ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 16 and name HN ) (resid 16 and name HA ) 1.0 0.0 3.5 !

assign (resid 16 and name HN ) (resid 16 and name HB# ) 1.0 0.0 4.0 !

assign (resid 16 and name HN ) (resid 16 and name HG# ) 1.0 0.0 4.0 !

assign (resid 16 and name HA ) (resid 16 and name HB# ) 1.0 0.0 4.0 !

assign (resid 16 and name HA ) (resid 16 and name HG# ) 1.0 0.0 4.0 !

!i,i+1

assign (resid 16 and name HA ) (resid 17 and name HN ) 1.0 0.0 3.0 !

assign (resid 16 and name HN ) (resid 17 and name HN ) 1.0 0.0 3.5 !

assign (resid 16 and name HG# ) (resid 17 and name HN ) 1.0 0.0 3.5 !

!i,i+2

assign (resid 16 and name HA ) (resid 18 and name HN ) 1.0 0.0 2.5 !

assign (resid 16 and name HG# ) (resid 18 and name HN ) 3.0 0.0 4.0 !

assign (resid 16 and name HB# ) (resid 18 and name HN ) 3.0 0.0 4.0 !

assign (resid 16 and name HA ) (resid 18 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 16 and name HA ) (resid 18 and name HB2 )

    or (resid 16 and name HA ) (resid 18 and name HG )

!i,i+3

assign (resid 16 and name HA ) (resid 19 and name HN ) 1.0 0.0 2.0 !

assign (resid 16 and name HA ) (resid 19 and name HG1# ) 2.0 0.0 4.0 !

assign (resid 16 and name HA ) (resid 19 and name HG2# ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 17 and name HN ) (resid 17 and name HA ) 1.0 0.0 4.5 !

assign (resid 17 and name HA ) (resid 17 and name HB# ) 1.0 0.0 4.5 !

!i,i+1

assign (resid 17 and name HA ) (resid 18 and name HN ) 1.0 0.0 3.0 !

assign (resid 17 and name HN ) (resid 18 and name HN ) 1.0 0.0 4.0 !

!i,i+2

assign (resid 17 and name HN ) (resid 19 and name HN ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 18 and name HN ) (resid 18 and name HA ) 2.0 0.0 4.0 !

assign (resid 18 and name HN ) (resid 18 and name HB# ) 3.0 0.0 4.0 !

    or (resid 18 and name HN ) (resid 18 and name HG )

assign (resid 18 and name HN ) (resid 18 and name HB# ) 3.0 0.0 4.0 !

    or (resid 18 and name HN ) (resid 18 and name HG )

assign (resid 18 and name HN ) (resid 18 and name HD## ) 2.0 0.0 4.5 !

assign (resid 18 and name HA ) (resid 18 and name HB# ) 3.0 0.0 4.0 !

assign (resid 18 and name HA ) (resid 18 and name HG ) 2.0 0.0 4.0 !

assign (resid 18 and name HA ) (resid 18 and name HD## ) 2.0 0.0 4.5 !

!i,i+1

assign (resid 18 and name HA ) (resid 19 and name HN ) 1.0 0.0 2.0 !

assign (resid 18 and name HD## ) (resid 19 and name HG## ) 2.0 0.0 4.5 !

assign (resid 18 and name HN ) (resid 19 and name HG## ) 3.0 0.0 5.0 !

!i,i+2

assign (resid 18 and name HA ) (resid 20 and name HA ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 19 and name HN ) (resid 19 and name HA ) 1.0 0.0 3.0 !

assign (resid 19 and name HN ) (resid 19 and name HB ) 1.0 0.0 3.0 !

assign (resid 19 and name HN ) (resid 19 and name HG1# ) 1.0 0.0 4.5 !

assign (resid 19 and name HN ) (resid 19 and name HG2# ) 1.0 0.0 4.5 !

assign (resid 19 and name HA ) (resid 19 and name HB ) 1.0 0.0 3.0 !

assign (resid 19 and name HA ) (resid 19 and name HG1# ) 1.0 0.0 4.5 !

assign (resid 19 and name HA ) (resid 19 and name HG2# ) 1.0 0.0 4.5 !

!i,i+1

assign (resid 19 and name HA ) (resid 20 and name HN ) 1.0 0.0 2.0 !

assign (resid 19 and name HN ) (resid 20 and name HN ) 1.0 0.0 2.5 !

assign (resid 19 and name HA ) (resid 20 and name HB# ) 2.0 0.0 4.0 !

assign (resid 19 and name HA ) (resid 20 and name HG# ) 1.0 0.0 3.5 !

assign (resid 19 and name HA ) (resid 20 and name HD# ) 1.0 0.0 3.5 !

assign (resid 19 and name HA ) (resid 20 and name HA ) 1.0 0.0 4.0 !

!i,i+2

assign (resid 19 and name HB ) (resid 21 and name HN ) 1.0 0.0 4.0 !

!i,i+3

assign (resid 19 and name HA ) (resid 22 and name HN ) 1.0 0.0 2.5 !

!i,i+4

assign (resid 19 and name HG1# ) (resid 23 and name HE ) 2.0 0.0 4.5 !

assign (resid 19 and name HG2# ) (resid 23 and name HE ) 2.0 0.0 4.5 !

assign (resid 19 and name HB ) (resid 23 and name HE ) 1.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 20 and name HN ) (resid 20 and name HA ) 1.0 0.0 3.0 !

assign (resid 20 and name HN ) (resid 20 and name HB# ) 1.0 0.0 4.0 !

assign (resid 20 and name HN ) (resid 20 and name HG# ) 1.0 0.0 4.0 !

assign (resid 20 and name HN ) (resid 20 and name HD# ) 1.0 0.0 4.0 !

assign (resid 20 and name HA ) (resid 20 and name HB# ) 3.0 0.0 4.0 !

assign (resid 20 and name HA ) (resid 20 and name HG# ) 3.0 0.0 4.0 !

assign (resid 20 and name HA ) (resid 20 and name HD# ) 3.0 0.0 4.0 !

!i,i+1

assign (resid 20 and name HN ) (resid 21 and name HN ) 1.0 0.0 2.5 !

!i,i+2

assign (resid 20 and name HN ) (resid 22 and name HN ) 1.0 0.0 3.5 !

!i,i+3

assign (resid 20 and name HN ) (resid 23 and name HD# ) 1.0 0.0 4.5 !

assign (resid 20 and name HE# ) (resid 23 and name HA ) 3.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 21 and name HN ) (resid 21 and name HA ) 1.0 0.0 3.0 !

assign (resid 21 and name HN ) (resid 21 and name HB# ) 3.0 0.0 4.0 !

assign (resid 21 and name HA ) (resid 21 and name HB# ) 1.0 0.0 3.0 !

!i,i+1

assign (resid 21 and name HA ) (resid 22 and name HN ) 1.0 0.0 2.0 !

assign (resid 21 and name HN ) (resid 22 and name HN ) 1.0 0.0 4.0 !

!i,i+2

assign (resid 21 and name HN ) (resid 23 and name HB1 ) 1.0 0.0 4.0 !

assign (resid 21 and name HN ) (resid 23 and name HB2 ) 1.0 0.0 4.0 !

assign (resid 21 and name HN ) (resid 23 and name HG# ) 2.0 0.0 4.0 !

!i,i+4

assign (resid 21 and name HA ) (resid 25 and name HB1 ) 1.0 0.0 4.0 !

assign (resid 21 and name HA ) (resid 25 and name HB2 ) 1.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 22 and name HN ) (resid 22 and name HA ) 1.0 0.0 3.0 !

assign (resid 22 and name HN ) (resid 22 and name HB# ) 1.0 0.0 4.5 !

    or (resid 22 and name HN ) (resid 22 and name HG)

assign (resid 22 and name HA ) (resid 22 and name HD## ) 3.0 0.0 4.5 !

!i,i+1

assign (resid 22 and name HA ) (resid 23 and name HN ) 1.0 0.0 3.0 !

assign (resid 22 and name HD## ) (resid 23 and name HD1 ) 2.0 0.0 4.5 !

assign (resid 22 and name HD## ) (resid 23 and name HD2 ) 2.0 0.0 4.5 !

assign (resid 22 and name HB# ) (resid 23 and name HD1 ) 3.0 0.0 4.0 !

    or (resid 22 and name HG) (resid 23 and name HD1 )

assign (resid 22 and name HB# ) (resid 23 and name HD2 ) 3.0 0.0 4.0 !

    or (resid 22 and name HG) (resid 23 and name HD2 )

assign (resid 22 and name HD## ) (resid 23 and name HA ) 2.0 0.0 4.5 !

!i,i+3

assign (resid 22 and name HA ) (resid 25 and name HB1 ) 2.0 0.0 4.0 !

assign (resid 22 and name HA ) (resid 25 and name HB2 ) 2.0 0.0 4.0 !

assign (resid 28 and name HA ) (resid 25 and name HB1 ) 2.0 0.0 4.0 !

assign (resid 28 and name HA ) (resid 25 and name HB2 ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 23 and name HN ) (resid 23 and name HA ) 1.0 0.0 3.0 !

assign (resid 23 and name HN ) (resid 23 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 23 and name HN ) (resid 23 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 23 and name HN ) (resid 23 and name HG# ) 1.0 0.0 4.5 !

assign (resid 23 and name HN ) (resid 23 and name HD# ) 1.0 0.0 4.5 !

assign (resid 23 and name HA ) (resid 23 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 23 and name HA ) (resid 23 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 23 and name HA ) (resid 23 and name HG# ) 1.0 0.0 3.0 !

assign (resid 23 and name HA ) (resid 23 and name HD# ) 1.0 0.0 4.0 !

assign (resid 23 and name HE ) (resid 23 and name HD# ) 1.0 0.0 4.0 !

assign (resid 23 and name HE ) (resid 23 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 23 and name HE ) (resid 23 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 23 and name HE ) (resid 23 and name HG# ) 1.0 0.0 4.5 !

!i,i+1

assign (resid 23 and name HA ) (resid 24 and name HN ) 1.0 0.0 2.5 !

assign (resid 23 and name HN ) (resid 24 and name HN ) 1.0 0.0 3.5 !

assign (resid 23 and name HA ) (resid 24 and name HB# ) 1.0 0.0 4.5 !

assign (resid 23 and name HN ) (resid 24 and name HG# ) 2.0 0.0 4.0 !

!i,i+2

assign (resid 23 and name HN ) (resid 25 and name HB1 ) 1.0 0.0 2.5 !

assign (resid 23 and name HN ) (resid 25 and name HB2 ) 1.0 0.0 2.5 !

assign (resid 23 and name HA ) (resid 25 and name HD21 ) 2.0 0.0 4.0 !

assign (resid 23 and name HA ) (resid 25 and name HD22 ) 2.0 0.0 4.0 !

assign (resid 23 and name HA ) (resid 25 and name HA ) 2.0 0.0 4.0 !

assign (resid 23 and name HB1 ) (resid 25 and name HB1 ) 3.0 0.0 4.0 !

assign (resid 23 and name HB2 ) (resid 25 and name HB2 ) 3.0 0.0 4.0 !

assign (resid 23 and name HB2 ) (resid 25 and name HB1 ) 3.0 0.0 4.0 !

assign (resid 23 and name HB1 ) (resid 25 and name HB2 ) 3.0 0.0 4.0 !

!i,i+3

assign (resid 23 and name HA ) (resid 26 and name HN ) 1.0 0.0 2.5 !

!i,j

assign (resid 23 and name HA ) (resid 28 and name HG# ) 3.0 0.0 4.0 !

assign (resid 23 and name HN ) (resid 28 and name HG# ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 24 and name HN ) (resid 24 and name HA ) 1.0 0.0 3.0 !

assign (resid 24 and name HN ) (resid 24 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 24 and name HN ) (resid 24 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 24 and name HN ) (resid 24 and name HG# ) 1.0 0.0 4.0 !

assign (resid 24 and name HA ) (resid 24 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 24 and name HA ) (resid 24 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 24 and name HA ) (resid 24 and name HG# ) 1.0 0.0 4.0 !

!i,i+1

assign (resid 24 and name HA ) (resid 25 and name HN ) 1.0 0.0 3.0 !

assign (resid 24 and name HN ) (resid 25 and name HN ) 1.0 0.0 3.5 !

assign (resid 24 and name HA ) (resid 25 and name HB1 ) 2.0 0.0 4.0 !

assign (resid 24 and name HA ) (resid 25 and name HB2 ) 2.0 0.0 4.0 !

assign (resid 24 and name HA ) (resid 25 and name HA ) 1.0 0.0 3.5 !

assign (resid 24 and name HB# ) (resid 25 and name HA ) 1.0 0.0 4.5 !

assign (resid 24 and name HN ) (resid 25 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 24 and name HN ) (resid 25 and name HB2 )

assign (resid 24 and name HA ) (resid 25 and name HD21 ) 1.0 0.0 4.5 !

assign (resid 24 and name HA ) (resid 25 and name HD22 ) 1.0 0.0 4.5 !

assign (resid 24 and name HG# ) (resid 25 and name HA ) 1.0 0.0 4.0 !

!i,i+4

assign (resid 24 and name HG# ) (resid 28 and name HE21 ) 2.0 0.0 4.0 !

assign (resid 24 and name HG# ) (resid 28 and name HE22 ) 2.0 0.0 4.0 !

assign (resid 24 and name HG# ) (resid 28 and name HA ) 1.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 25 and name HN ) (resid 25 and name HA ) 3.0 0.0 4.0 !

assign (resid 25 and name HN ) (resid 25 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 25 and name HN ) (resid 25 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 25 and name HN ) (resid 25 and name HD21 ) 3.0 0.0 4.0 !

assign (resid 25 and name HN ) (resid 25 and name HD22 ) 3.0 0.0 4.0 !

assign (resid 25 and name HA ) (resid 25 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 25 and name HA ) (resid 25 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 25 and name HA ) (resid 25 and name HD21 ) 1.0 0.0 4.0 !

assign (resid 25 and name HA ) (resid 25 and name HD22 ) 1.0 0.0 4.0 !

assign (resid 25 and name HD21 ) (resid 25 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 25 and name HD21 ) (resid 25 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 25 and name HD22 ) (resid 25 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 25 and name HD22 ) (resid 25 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 25 and name HD21 ) (resid 25 and name HD22 ) 1.0 0.0 3.0 !

!i,i+1

assign (resid 25 and name HA ) (resid 26 and name HN ) 1.0 0.0 2.0 !

assign (resid 25 and name HN ) (resid 26 and name HN ) 1.0 0.0 2.0 !

assign (resid 25 and name HB1 ) (resid 26 and name HN ) 1.0 0.0 3.0 !

assign (resid 25 and name HB2 ) (resid 26 and name HN ) 1.0 0.0 3.0 !

assign (resid 25 and name HA ) (resid 26 and name HA ) 1.0 0.0 3.5 !

assign (resid 25 and name HB1 ) (resid 26 and name HD## ) 2.0 0.0 4.0 !

    or (resid 25 and name HB1 ) (resid 27 and name HD## )

assign (resid 25 and name HB2 ) (resid 26 and name HD## ) 2.0 0.0 4.0 !

    or (resid 25 and name HB2 ) (resid 27 and name HD## )

assign (resid 25 and name HD21 ) (resid 26 and name HN ) 3.0 0.0 4.0 !

    or (resid 25 and name HD22 ) (resid 26 and name HN )

!i,i+2

assign (resid 25 and name HD21 ) (resid 27 and name HB# ) 3.0 0.0 4.0 !

    or (resid 25 and name HD21 ) (resid 27 and name HG)

assign (resid 25 and name HD22 ) (resid 27 and name HB# ) 3.0 0.0 4.0 !

    or (resid 25 and name HD22 ) (resid 27 and name HG)

assign (resid 25 and name HB1 ) (resid 27 and name HN ) 2.0 0.0 4.0 !

    or (resid 25 and name HB2 ) (resid 27 and name HN )

assign (resid 25 and name HN ) (resid 27 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 25 and name HN ) (resid 27 and name HB2 )

    or (resid 25 and name HN ) (resid 27 and name HG )

!i,i+3

assign (resid 25 and name HA ) (resid 28 and name HN ) 1.0 0.0 2.5 !

assign (resid 25 and name HA ) (resid 28 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 25 and name HA ) (resid 28 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 25 and name HA ) (resid 28 and name HG1 ) 1.0 0.0 3.5 !

assign (resid 25 and name HA ) (resid 28 and name HG2 ) 1.0 0.0 3.5 !

assign (resid 25 and name HB1 ) (resid 28 and name HN ) 3.0 0.0 4.0 !

assign (resid 25 and name HB2 ) (resid 28 and name HN ) 3.0 0.0 4.0 !

assign (resid 25 and name HB1 ) (resid 28 and name HG1 ) 2.0 0.0 4.0 !

assign (resid 25 and name HB2 ) (resid 28 and name HG2 ) 2.0 0.0 4.0 !

assign (resid 25 and name HB1 ) (resid 28 and name HG2 ) 2.0 0.0 4.0 !

assign (resid 25 and name HB2 ) (resid 28 and name HG1 ) 2.0 0.0 4.0 !

assign (resid 25 and name HN ) (resid 28 and name HG1 ) 2.0 0.0 4.0 !

    or (resid 25 and name HN ) (resid 28 and name HG2 )

assign (resid 25 and name HN ) (resid 28 and name HB1 ) 2.0 0.0 4.0 !

    or (resid 25 and name HN ) (resid 28 and name HB2 )

!i,i+4

assign (resid 25 and name HD21 ) (resid 29 and name HE1 ) 2.0 0.0 4.0 !

assign (resid 25 and name HD22 ) (resid 29 and name HE1 ) 2.0 0.0 4.0 !

assign (resid 25 and name HA ) (resid 29 and name HD2 ) 2.0 0.0 4.0 !

assign (resid 25 and name HB1 ) (resid 29 and name HD2 ) 2.0 0.0 4.0 !

assign (resid 25 and name HB2 ) (resid 29 and name HD1 ) 2.0 0.0 4.0 !

assign (resid 25 and name HA ) (resid 29 and name HB# ) 2.0 0.0 4.0 !

assign (resid 25 and name HD2# ) (resid 29 and name HA ) 3.0 0.0 4.0 !

assign (resid 25 and name HB1 ) (resid 29 and name HA ) 2.0 0.0 4.0 !

    or (resid 25 and name HB2 ) (resid 29 and name HA )

!----------------------------------------------------------------------------

!i,i

assign (resid 26 and name HN ) (resid 26 and name HA ) 1.0 0.0 3.0 !

assign (resid 26 and name HA ) (resid 26 and name HD## ) 3.0 0.0 4.0 !

!i,i+1

assign (resid 26 and name HA ) (resid 27 and name HN ) 1.0 0.0 4.0 !

assign (resid 26 and name HN ) (resid 27 and name HN ) 1.0 0.0 4.0 !

!i,i+2

assign (resid 26 and name HN ) (resid 28 and name HN ) 1.0 0.0 4.0 !

!i,i+3

assign (resid 26 and name HN ) (resid 29 and name HB# ) 1.0 0.0 4.5 !

assign (resid 26 and name HD## ) (resid 29 and name HB# ) 3.0 0.0 4.0 !

    or (resid 27 and name HD## ) (resid 29 and name HB# )

assign (resid 27 and name HB# ) (resid 29 and name HB# ) 3.0 0.0 5.0 !

    or (resid 27 and name HG) (resid 29 and name HB# )

!i,i+4

assign (resid 26 and name HN ) (resid 30 and name HG# ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 27 and name HN ) (resid 27 and name HA ) 3.0 0.0 4.0 !

assign (resid 27 and name HN ) (resid 27 and name HB# ) 1.0 0.0 3.0 !

assign (resid 27 and name HN ) (resid 27 and name HG ) 1.0 0.0 3.0 !

!i,i+1

assign (resid 27 and name HA ) (resid 28 and name HN ) 1.0 0.0 3.5 !

assign (resid 27 and name HN ) (resid 28 and name HN ) 1.0 0.0 3.5 !

assign (resid 27 and name HB# ) (resid 28 and name HN ) 2.0 0.0 4.0 !

assign (resid 27 and name HG# ) (resid 28 and name HN ) 2.0 0.0 4.0 !

assign (resid 27 and name HB# ) (resid 28 and name HE21 ) 3.0 0.0 4.0 !

assign (resid 27 and name HB# ) (resid 28 and name HE22 ) 3.0 0.0 4.0 !

assign (resid 27 and name HG ) (resid 28 and name HE21 ) 2.0 0.0 4.0 !

assign (resid 27 and name HG ) (resid 28 and name HE22 ) 2.0 0.0 4.0 !

assign (resid 27 and name HD## ) (resid 28 and name HN ) 1.0 0.0 4.5 !

!i,i+2

assign (resid 27 and name HA ) (resid 29 and name HN ) 2.0 0.0 4.0 !

assign (resid 27 and name HA ) (resid 29 and name HB# ) 1.0 0.0 4.0 !

assign (resid 27 and name HB1 ) (resid 29 and name HD2 ) 2.0 0.0 4.0 !

assign (resid 27 and name HB2 ) (resid 29 and name HD2 ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 28 and name HN ) (resid 28 and name HA ) 1.0 0.0 3.0 !

assign (resid 28 and name HN ) (resid 28 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 28 and name HN ) (resid 28 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 28 and name HN ) (resid 28 and name HG1 ) 1.0 0.0 3.0 !

assign (resid 28 and name HN ) (resid 28 and name HG2 ) 1.0 0.0 3.0 !

assign (resid 28 and name HA ) (resid 28 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 28 and name HA ) (resid 28 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 28 and name HA ) (resid 28 and name HG1 ) 1.0 0.0 3.5 !

assign (resid 28 and name HA ) (resid 28 and name HG2 ) 1.0 0.0 3.5 !

assign (resid 28 and name HA ) (resid 28 and name HE21 ) 2.0 0.0 4.0 !

assign (resid 28 and name HA ) (resid 28 and name HE22 ) 2.0 0.0 4.0 !

assign (resid 28 and name HE21 ) (resid 28 and name HG1 ) 1.0 0.0 3.5 !

assign (resid 28 and name HE21 ) (resid 28 and name HG2 ) 1.0 0.0 3.5 !

assign (resid 28 and name HE22 ) (resid 28 and name HG1 ) 1.0 0.0 3.5 !

assign (resid 28 and name HE22 ) (resid 28 and name HG2 ) 1.0 0.0 3.5 !

assign (resid 28 and name HE21 ) (resid 28 and name HE22 ) 1.0 0.0 3.0 !

assign (resid 28 and name HE21 ) (resid 28 and name HB1 ) 2.0 0.0 4.0 !

assign (resid 28 and name HE22 ) (resid 28 and name HB1 ) 2.0 0.0 4.0 !

assign (resid 28 and name HE21 ) (resid 28 and name HB2 ) 2.0 0.0 4.0 !

assign (resid 28 and name HE22 ) (resid 28 and name HB2 ) 2.0 0.0 4.0 !

!i,i+1

assign (resid 28 and name HA ) (resid 29 and name HN ) 1.0 0.0 2.5 !

assign (resid 28 and name HN ) (resid 29 and name HN ) 1.0 0.0 3.5 !

assign (resid 28 and name HG1) (resid 29 and name HD2 ) 1.0 0.0 4.0 !

    or (resid 28 and name HG2) (resid 29 and name HD2 ) 

assign (resid 28 and name HN ) (resid 29 and name HA ) 1.0 0.0 3.5 !

assign (resid 26 and name HA ) (resid 29 and name HB# ) 3.0 0.0 4.0 !

assign (resid 28 and name HG1 ) (resid 29 and name HN ) 1.0 0.0 4.0 !

assign (resid 28 and name HG2 ) (resid 29 and name HN ) 1.0 0.0 4.0 !

assign (resid 28 and name HN ) (resid 29 and name HB# ) 1.0 0.0 3.5 !

assign (resid 28 and name HA ) (resid 29 and name HD2 ) 2.0 0.0 4.0 !

assign (resid 28 and name HG# ) (resid 29 and name HA ) 2.0 0.0 4.0 !

assign (resid 28 and name HB# ) (resid 29 and name HA ) 1.0 0.0 4.0 !

!i,j

assign (resid 28 and name HA ) (resid 34 and name HG1#) 1.0 0.0 4.5 !

assign (resid 28 and name HA ) (resid 34 and name HB#) 1.0 0.0 4.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 29 and name HN ) (resid 29 and name HA ) 1.0 0.0 3.0 !

assign (resid 29 and name HN ) (resid 29 and name HB# ) 1.0 0.0 4.0 !

assign (resid 29 and name HN ) (resid 29 and name HD2 ) 2.0 0.0 4.0 !

assign (resid 29 and name HA ) (resid 29 and name HB# ) 1.0 0.0 4.0 !

assign (resid 29 and name HA ) (resid 29 and name HD2 ) 1.0 0.0 3.5 !

assign (resid 29 and name HA ) (resid 29 and name HE1 ) 3.0 0.0 4.0 !

assign (resid 29 and name HB# ) (resid 29 and name HD2 ) 1.0 0.0 4.5 !

assign (resid 29 and name HB# ) (resid 29 and name HE1 ) 2.0 0.0 4.5 !

assign (resid 29 and name HD2 ) (resid 29 and name HB# ) 2.0 0.0 4.5 !

assign (resid 29 and name HE1 ) (resid 29 and name HB# ) 2.0 0.0 4.5 !

assign (resid 29 and name HD2 ) (resid 29 and name HE1 ) 2.0 0.0 4.0 !

!i,i+1

assign (resid 29 and name HA ) (resid 30 and name HN ) 1.0 0.0 2.0 !

assign (resid 29 and name HN ) (resid 30 and name HN ) 1.0 0.0 2.5 !

assign (resid 29 and name HB# ) (resid 30 and name HN ) 1.0 0.0 3.0 !

assign (resid 29 and name HD2 ) (resid 30 and name HN ) 1.0 0.0 2.5 !

assign (resid 29 and name HD2 ) (resid 30 and name HB1 ) 1.0 0.0 4.0 !

assign (resid 29 and name HD2 ) (resid 30 and name HB2 ) 1.0 0.0 4.0 !

assign (resid 29 and name HD2 ) (resid 30 and name HG# ) 2.0 0.0 4.0 !

assign (resid 29 and name HD2 ) (resid 30 and name HA ) 1.0 0.0 3.5 !

assign (resid 29 and name HB# ) (resid 30 and name HA ) 3.0 0.0 4.0 !

assign (resid 29 and name HB# ) (resid 30 and name HG1 ) 3.0 0.0 4.0 !

assign (resid 29 and name HB# ) (resid 30 and name HG2 ) 3.0 0.0 4.0 !

!i,i+2

assign (resid 29 and name HA ) (resid 31 and name HN ) 1.0 0.0 2.5 !

assign (resid 29 and name HD2 ) (resid 31 and name HN ) 3.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 30 and name HN ) (resid 30 and name HA ) 1.0 0.0 3.0 !

assign (resid 30 and name HN ) (resid 30 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 30 and name HN ) (resid 30 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 30 and name HN ) (resid 30 and name HG# ) 1.0 0.0 4.0 !

assign (resid 30 and name HA ) (resid 30 and name HB# ) 1.0 0.0 4.0 !

assign (resid 30 and name HA ) (resid 30 and name HG# ) 1.0 0.0 4.0 !

!i,i+1

assign (resid 30 and name HA ) (resid 31 and name HN ) 1.0 0.0 3.0 !

assign (resid 30 and name HN ) (resid 31 and name HN ) 1.0 0.0 4.0 !

!i,i+2

assign (resid 30 and name HG# ) (resid 33 and name HN ) 3.0 0.0 4.0 !

assign (resid 30 and name HB# ) (resid 33 and name HN ) 3.0 0.0 4.0 !

!i,i+4

assign (resid 30 and name HA ) (resid 34 and name HG2# ) 3.0 0.0 4.5 !

assign (resid 30 and name HG1 ) (resid 34 and name HG2# ) 3.0 0.0 4.5 !

assign (resid 30 and name HG2 ) (resid 34 and name HG2# ) 3.0 0.0 4.5 !

!i,j

assign (resid 30 and name HN ) (resid 35 and name HB# ) 2.0 0.0 4.0 

!----------------------------------------------------------------------------

!i,i+1

assign (resid 31 and name HA ) (resid 32 and name HN ) 1.0 0.0 2.0 !

assign (resid 31 and name HN ) (resid 32 and name HN ) 1.0 0.0 2.5 !

!i,i+2

assign (resid 31 and name HN ) (resid 33 and name HN ) 3.0 0.0 4.0 !

!i,i+3

assign (resid 31 and name HA ) (resid 34 and name HG2# ) 2.0 0.0 4.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 32 and name HN ) (resid 32 and name HA ) 1.0 0.0 3.0 !

assign (resid 32 and name HN ) (resid 32 and name HB# ) 1.0 0.0 4.0 !

assign (resid 32 and name HA ) (resid 32 and name HB# ) 1.0 0.0 4.0 !

!i,i+1

assign (resid 32 and name HA ) (resid 33 and name HN ) 1.0 0.0 2.0 !

assign (resid 32 and name HN ) (resid 33 and name HN ) 1.0 0.0 2.5 !

!i,i+2

assign (resid 32 and name HA ) (resid 34 and name HN ) 1.0 0.0 2.5 !

!i,i+3

assign (resid 32 and name HA ) (resid 35 and name HN ) 1.0 0.0 2.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 33 and name HN ) (resid 33 and name HA ) 1.0 0.0 3.0 !

assign (resid 33 and name HN ) (resid 33 and name HB1 ) 1.0 0.0 3.0 !

assign (resid 33 and name HN ) (resid 33 and name HB2 ) 1.0 0.0 3.0 !

assign (resid 33 and name HN ) (resid 33 and name HG# ) 1.0 0.0 4.0 !

assign (resid 33 and name HN ) (resid 33 and name HD# ) 1.0 0.0 4.0 !

assign (resid 33 and name HA ) (resid 33 and name HE# ) 1.0 0.0 4.5 !

!i,i+1

assign (resid 33 and name HA ) (resid 34 and name HN ) 1.0 0.0 2.0 !

assign (resid 33 and name HN ) (resid 34 and name HN ) 1.0 0.0 3.5 !

assign (resid 33 and name HN ) (resid 34 and name HG2# ) 2.0 0.0 4.0 !

assign (resid 33 and name HE# ) (resid 34 and name HG2# ) 2.0 0.0 4.5 !

!i,i+2

assign (resid 33 and name HA ) (resid 35 and name HN ) 1.0 0.0 3.5 !

!i,i+3

assign (resid 33 and name HG# ) (resid 36 and name HE ) 1.0 0.0 4.5 !

assign (resid 33 and name HD# ) (resid 36 and name HE ) 1.0 0.0 4.5 !

assign (resid 33 and name HA ) (resid 36 and name HE ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 34 and name HN ) (resid 34 and name HA ) 1.0 0.0 3.0 !

assign (resid 34 and name HN ) (resid 34 and name HB ) 1.0 0.0 3.0 !

assign (resid 34 and name HN ) (resid 34 and name HG2# ) 2.0 0.0 4.0 !

assign (resid 34 and name HA ) (resid 34 and name HB ) 1.0 0.0 3.0 !

assign (resid 34 and name HA ) (resid 34 and name HG2# ) 1.0 0.0 4.5 !

assign (resid 34 and name HB ) (resid 34 and name HG2# ) 1.0 0.0 4.5 !

!i,i+1

assign (resid 34 and name HA ) (resid 35 and name HN ) 1.0 0.0 2.5 !

assign (resid 34 and name HN ) (resid 35 and name HN ) 1.0 0.0 2.5 !

assign (resid 34 and name HG2# ) (resid 35 and name HN ) 1.0 0.0 3.5 !

!i,i+2

assign (resid 34 and name HA ) (resid 36 and name HN ) 1.0 0.0 4.0 !

assign (resid 34 and name HN ) (resid 36 and name HN ) 1.0 0.0 4.0 !

assign (resid 34 and name HG2# ) (resid 36 and name HN ) 2.0 0.0 4.0 !

assign (resid 34 and name HG2# ) (resid 36 and name HB# ) 2.0 0.0 4.0 !

assign (resid 34 and name HG2# ) (resid 36 and name HG# ) 2.0 0.0 4.0 !

!i,i+3

assign (resid 34 and name HN ) (resid 37 and name HG# ) 2.0 0.0 4.0 !

    or (resid 34 and name HN ) (resid 37 and name HD#)

assign (resid 34 and name HN ) (resid 37 and name HB# ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 35 and name HN ) (resid 35 and name HA ) 1.0 0.0 3.0 !

assign (resid 35 and name HN ) (resid 35 and name HB# ) 1.0 0.0 3.5 !

assign (resid 35 and name HA ) (resid 35 and name HB# ) 1.0 0.0 3.5 !

!i,i+1

assign (resid 35 and name HA ) (resid 36 and name HN ) 1.0 0.0 4.0 !

assign (resid 35 and name HN ) (resid 36 and name HN ) 1.0 0.0 2.0 !

assign (resid 35 and name HB# ) (resid 36 and name HN ) 1.0 0.0 3.5 !

assign (resid 35 and name HN ) (resid 36 and name HG# ) 2.0 0.0 4.0 !

assign (resid 35 and name HN ) (resid 36 and name HB1) 1.0 0.0 2.5 !

    or (resid 35 and name HN ) (resid 36 and name HB2)

assign (resid 35 and name HN ) (resid 36 and name HB1 ) 3.0 0.0 4.0 !

assign (resid 35 and name HN ) (resid 36 and name HB2 ) 3.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 36 and name HN ) (resid 36 and name HA ) 1.0 0.0 3.0 !

assign (resid 36 and name HN ) (resid 36 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 36 and name HN ) (resid 36 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 36 and name HN ) (resid 36 and name HG# ) 1.0 0.0 4.5 !

assign (resid 36 and name HA ) (resid 36 and name HD# ) 1.0 0.0 4.5 !

assign (resid 36 and name HE ) (resid 36 and name HD# ) 1.0 0.0 4.5 !

assign (resid 36 and name HE ) (resid 36 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 36 and name HE ) (resid 36 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 36 and name HE ) (resid 36 and name HG# ) 1.0 0.0 4.5 !

!i,i+1

assign (resid 36 and name HA ) (resid 37 and name HN ) 1.0 0.0 2.5 !

assign (resid 36 and name HN ) (resid 37 and name HN ) 1.0 0.0 3.5 !

assign (resid 36 and name HD# ) (resid 37 and name HN ) 2.0 0.0 4.0 !

assign (resid 36 and name HB# ) (resid 37 and name HA ) 2.0 0.0 4.0 !

!----------------------------------------------------------------------------

!i,i

assign (resid 37 and name HN ) (resid 37 and name HA ) 1.0 0.0 3.0 !

assign (resid 37 and name HN ) (resid 37 and name HB1 ) 1.0 0.0 3.5 !

assign (resid 37 and name HN ) (resid 37 and name HB2 ) 1.0 0.0 3.5 !

assign (resid 37 and name HN ) (resid 37 and name HG# ) 1.0 0.0 4.5 !

assign (resid 37 and name HN ) (resid 37 and name HD# ) 1.0 0.0 4.5 !

!i,i+1

assign (resid 37 and name HA ) (resid 38 and name HN ) 1.0 0.0 2.0 !

assign (resid 37 and name HN ) (resid 38 and name HN ) 1.0 0.0 2.0 !

assign (resid 37 and name HB1 ) (resid 38 and name HN ) 1.0 0.0 2.5 !

assign (resid 37 and name HB2 ) (resid 38 and name HN ) 1.0 0.0 2.5 !

assign (resid 37 and name HG# ) (resid 38 and name HN ) 1.0 0.0 3.5 !

assign (resid 37 and name HD# ) (resid 38 and name HN ) 1.0 0.0 3.5 !

!----------------------------------------------------------------------------

!i,i

assign (resid 38 and name HN ) (resid 38 and name HA ) 1.0 0.0 3.0 !

assign (resid 38 and name HN ) (resid 38 and name HB# ) 1.0 0.0 4.0 !

assign (resid 38 and name HA ) (resid 38 and name HB# ) 1.0 0.0 4.0 !

!----------------------------------------------------------------------------



  Entry H atom name         Submitted Coord H atom name
    1    H1   VAL   1           H1       VAL   1 323.560   4.200 -15.391
    2    H2   VAL   1           H2       VAL   1 324.694   3.212 -16.174
    3    H3   VAL   1           H3       VAL   1 323.126   3.371 -16.809
    4    HA   VAL   1           HA       VAL   1 323.151   1.284 -15.737
    5    HB   VAL   1           HB       VAL   1 325.309   2.016 -14.568
    6   1HG1  VAL   1          1HG1      VAL   1 323.264   3.046 -12.582
    7   2HG1  VAL   1          2HG1      VAL   1 324.980   2.843 -12.233
    8   3HG1  VAL   1          3HG1      VAL   1 324.459   4.006 -13.452
    9   1HG2  VAL   1          1HG2      VAL   1 323.191   0.490 -13.023
   10   2HG2  VAL   1          2HG2      VAL   1 324.347  -0.188 -14.169
   11   3HG2  VAL   1          3HG2      VAL   1 324.911   0.475 -12.634
   12    HA   PRO   2           HA       PRO   2 319.372   2.600 -13.768
   13   1HB   PRO   2          1HB       PRO   2 318.213   0.128 -13.712
   14   2HB   PRO   2          2HB       PRO   2 318.425   1.051 -15.212
   15   1HG   PRO   2          1HG       PRO   2 319.770  -1.374 -14.347
   16   2HG   PRO   2          2HG       PRO   2 319.747  -0.613 -15.942
   17   1HD   PRO   2          1HD       PRO   2 321.799  -0.476 -13.873
   18   2HD   PRO   2          2HD       PRO   2 321.880   0.031 -15.572
   19    H    GLU   3           H        GLU   3 319.744   3.132 -11.566
   20    HA   GLU   3           HA       GLU   3 319.129   1.178  -9.542
   21   1HB   GLU   3          1HB       GLU   3 321.713   1.706  -8.666
   22   2HB   GLU   3          2HB       GLU   3 321.181   0.206  -9.415
   23   1HG   GLU   3          1HG       GLU   3 322.132   0.728 -11.465
   24   2HG   GLU   3          2HG       GLU   3 321.991   2.467 -11.212
   25    H    VAL   4           H        VAL   4 318.340   3.864 -10.243
   26    HA   VAL   4           HA       VAL   4 319.544   5.889  -8.633
   27    HB   VAL   4           HB       VAL   4 316.692   5.470  -9.583
   28   1HG1  VAL   4          1HG1      VAL   4 317.465   7.279  -7.708
   29   2HG1  VAL   4          2HG1      VAL   4 317.799   8.191  -9.179
   30   3HG1  VAL   4          3HG1      VAL   4 316.174   7.580  -8.870
   31   1HG2  VAL   4          1HG2      VAL   4 319.049   5.845 -11.031
   32   2HG2  VAL   4          2HG2      VAL   4 317.414   6.133 -11.624
   33   3HG2  VAL   4          3HG2      VAL   4 318.348   7.461 -10.936
   34    H    ASP   5           H        ASP   5 316.321   4.490  -7.941
   35    HA   ASP   5           HA       ASP   5 317.083   3.832  -5.180
   36   1HB   ASP   5          1HB       ASP   5 315.791   5.574  -4.143
   37   2HB   ASP   5          2HB       ASP   5 316.808   6.358  -5.354
   38    H    ASN   6           H        ASN   6 315.952   2.203  -7.188
   39    HA   ASN   6           HA       ASN   6 313.495   1.434  -5.799
   40   1HB   ASN   6          1HB       ASN   6 312.097   2.401  -7.238
   41   2HB   ASN   6          2HB       ASN   6 313.472   3.020  -8.104
   42   1HD2  ASN   6          1HD2      ASN   6 311.913  -0.217  -7.788
   43   2HD2  ASN   6          2HD2      ASN   6 311.882  -0.530  -9.456
   44    HA   PRO   7           HA       PRO   7 315.898  -2.151  -7.024
   45   1HB   PRO   7          1HB       PRO   7 315.790  -3.191  -4.512
   46   2HB   PRO   7          2HB       PRO   7 317.006  -1.993  -4.989
   47   1HG   PRO   7          1HG       PRO   7 314.592  -1.669  -3.316
   48   2HG   PRO   7          2HG       PRO   7 316.128  -0.795  -3.269
   49   1HD   PRO   7          1HD       PRO   7 313.750   0.148  -4.452
   50   2HD   PRO   7          2HD       PRO   7 315.357   0.814  -4.663
   51    H    HIS   8           H        HIS   8 313.373  -2.059  -4.615
   52    HA   HIS   8           HA       HIS   8 311.324  -3.421  -6.011
   53   1HB   HIS   8          1HB       HIS   8 313.372  -5.121  -5.264
   54   2HB   HIS   8          2HB       HIS   8 312.278  -5.261  -3.886
   55    HD1  HIS   8           HD1      HIS   8 309.785  -6.011  -4.429
   56    HD2  HIS   8           HD2      HIS   8 312.457  -6.371  -7.610
   57    HE1  HIS   8           HE1      HIS   8 308.665  -7.505  -6.140
   58    H    CYS   9           H        CYS   9 312.984  -2.608  -3.064
   59    HA   CYS   9           HA       CYS   9 310.489  -1.538  -1.862
   60   1HB   CYS   9          1HB       CYS   9 311.189  -3.926  -1.108
   61   2HB   CYS   9          2HB       CYS   9 312.539  -3.130  -0.302
   62    HG   CYS   9           HG       CYS   9 310.539  -3.235   1.393
   63    HA   PRO  10           HA       PRO  10 314.311   1.175  -1.851
   64   1HB   PRO  10          1HB       PRO  10 313.214   3.278  -3.112
   65   2HB   PRO  10          2HB       PRO  10 314.011   1.962  -3.990
   66   1HG   PRO  10          1HG       PRO  10 311.105   2.420  -3.509
   67   2HG   PRO  10          2HG       PRO  10 311.925   1.825  -4.954
   68   1HD   PRO  10          1HD       PRO  10 310.626   0.198  -3.223
   69   2HD   PRO  10          2HD       PRO  10 312.028  -0.317  -4.176
   70    H    ASN  11           H        ASN  11 311.665   3.081  -1.966
   71    HA   ASN  11           HA       ASN  11 312.004   3.198   0.866
   72   1HB   ASN  11          1HB       ASN  11 312.422   5.100   1.217
   73   2HB   ASN  11          2HB       ASN  11 313.257   4.711  -0.209
   74   1HD2  ASN  11          1HD2      ASN  11 311.513   6.974   1.325
   75   2HD2  ASN  11          2HD2      ASN  11 311.045   7.923  -0.014
   76    HA   PRO  12           HA       PRO  12 308.221   2.066   1.154
   77   1HB   PRO  12          1HB       PRO  12 309.173  -0.172   2.273
   78   2HB   PRO  12          2HB       PRO  12 309.186   0.037   0.523
   79   1HG   PRO  12          1HG       PRO  12 311.390  -0.096   2.374
   80   2HG   PRO  12          2HG       PRO  12 311.356  -0.254   0.617
   81   1HD   PRO  12          1HD       PRO  12 311.944   1.996   2.201
   82   2HD   PRO  12          2HD       PRO  12 312.091   1.761   0.560
   83    H    TRP  13           H        TRP  13 311.252   2.986   2.644
   84    HA   TRP  13           HA       TRP  13 310.687   2.574   5.403
   85   1HB   TRP  13          1HB       TRP  13 311.566   5.042   3.938
   86   2HB   TRP  13          2HB       TRP  13 311.660   4.857   5.669
   87    HD1  TRP  13           HD1      TRP  13 313.028   2.283   6.086
   88    HE1  TRP  13           HE1      TRP  13 315.418   1.793   5.195
   89    HE3  TRP  13           HE3      TRP  13 312.795   5.367   2.531
   90    HZ2  TRP  13           HZ2      TRP  13 316.981   2.782   2.852
   91    HZ3  TRP  13           HZ3      TRP  13 314.375   5.580   0.855
   92    HH2  TRP  13           HH2      TRP  13 316.636   4.417   0.972
   93    H    LEU  14           H        LEU  14 309.242   4.744   3.023
   94    HA   LEU  14           HA       LEU  14 307.328   5.330   5.079
   95   1HB   LEU  14          1HB       LEU  14 307.268   7.753   4.139
   96   2HB   LEU  14          2HB       LEU  14 308.605   7.269   5.185
   97    HG   LEU  14           HG       LEU  14 309.140   6.481   2.452
   98   1HD1  LEU  14          1HD1      LEU  14 307.580   8.503   2.128
   99   2HD1  LEU  14          2HD1      LEU  14 308.877   9.463   2.842
  100   3HD1  LEU  14          3HD1      LEU  14 309.157   8.575   1.343
  101   1HD2  LEU  14          1HD2      LEU  14 310.413   7.759   4.747
  102   2HD2  LEU  14          2HD2      LEU  14 311.132   6.768   3.479
  103   3HD2  LEU  14          3HD2      LEU  14 310.908   8.496   3.224
  104    H    ASN  15           H        ASN  15 307.634   4.645   2.006
  105    HA   ASN  15           HA       ASN  15 305.239   5.390   0.774
  106   1HB   ASN  15          1HB       ASN  15 306.373   4.134  -0.638
  107   2HB   ASN  15          2HB       ASN  15 307.379   3.484   0.543
  108   1HD2  ASN  15          1HD2      ASN  15 306.721   1.328   1.353
  109   2HD2  ASN  15          2HD2      ASN  15 305.621   0.394   0.485
  110    H    GLU  16           H        GLU  16 306.358   2.916   2.416
  111    HA   GLU  16           HA       GLU  16 304.079   1.409   2.497
  112   1HB   GLU  16          1HB       GLU  16 305.470  -0.091   3.495
  113   2HB   GLU  16          2HB       GLU  16 306.692   1.141   3.208
  114   1HG   GLU  16          1HG       GLU  16 306.024   2.102   5.500
  115   2HG   GLU  16          2HG       GLU  16 305.178   0.576   5.765
  116    H    ASP  17           H        ASP  17 305.191   3.973   4.499
  117    HA   ASP  17           HA       ASP  17 303.543   3.742   6.788
  118   1HB   ASP  17          1HB       ASP  17 305.436   5.450   5.838
  119   2HB   ASP  17          2HB       ASP  17 303.988   6.426   5.586
  120    H    LEU  18           H        LEU  18 302.783   4.572   3.441
  121    HA   LEU  18           HA       LEU  18 299.914   4.515   4.171
  122   1HB   LEU  18          1HB       LEU  18 300.824   6.925   4.770
  123   2HB   LEU  18          2HB       LEU  18 301.151   7.159   3.053
  124    HG   LEU  18           HG       LEU  18 298.829   7.902   4.207
  125   1HD1  LEU  18          1HD1      LEU  18 299.814   7.377   1.554
  126   2HD1  LEU  18          2HD1      LEU  18 298.097   6.981   1.621
  127   3HD1  LEU  18          3HD1      LEU  18 298.649   8.594   2.074
  128   1HD2  LEU  18          1HD2      LEU  18 298.397   5.385   4.697
  129   2HD2  LEU  18          2HD2      LEU  18 297.090   6.318   3.972
  130   3HD2  LEU  18          3HD2      LEU  18 298.071   5.254   2.972
  131    H    VAL  19           H        VAL  19 301.877   3.402   2.102
  132    HA   VAL  19           HA       VAL  19 300.361   4.131  -0.258
  133    HB   VAL  19           HB       VAL  19 302.782   2.448  -0.015
  134   1HG1  VAL  19          1HG1      VAL  19 300.982   2.481  -2.092
  135   2HG1  VAL  19          2HG1      VAL  19 302.111   3.745  -2.584
  136   3HG1  VAL  19          3HG1      VAL  19 302.698   2.111  -2.272
  137   1HG2  VAL  19          1HG2      VAL  19 302.673   5.087   0.445
  138   2HG2  VAL  19          2HG2      VAL  19 304.034   4.343  -0.393
  139   3HG2  VAL  19          3HG2      VAL  19 302.757   5.129  -1.317
  140    H    LYS  20           H        LYS  20 300.890   1.918   1.852
  141    HA   LYS  20           HA       LYS  20 299.823  -0.546   0.842
  142   1HB   LYS  20          1HB       LYS  20 300.328   0.307   3.816
  143   2HB   LYS  20          2HB       LYS  20 300.839  -1.203   3.039
  144   1HG   LYS  20          1HG       LYS  20 301.955   1.597   2.440
  145   2HG   LYS  20          2HG       LYS  20 302.780   0.326   3.290
  146   1HD   LYS  20          1HD       LYS  20 301.845   0.137   0.436
  147   2HD   LYS  20          2HD       LYS  20 303.493   0.519   0.924
  148   1HE   LYS  20          1HE       LYS  20 302.771  -1.840   2.338
  149   2HE   LYS  20          2HE       LYS  20 302.302  -2.091   0.650
  150   1HZ   LYS  20          1HZ       LYS  20 304.486  -1.187  -0.004
  151   2HZ   LYS  20          2HZ       LYS  20 304.942  -1.144   1.629
  152   3HZ   LYS  20          3HZ       LYS  20 304.613  -2.633   0.878
  153    H    SER  21           H        SER  21 298.730   2.151   2.688
  154    HA   SER  21           HA       SER  21 296.094   1.128   3.196
  155   1HB   SER  21          1HB       SER  21 296.712   4.026   2.845
  156   2HB   SER  21          2HB       SER  21 295.602   3.291   3.987
  157    HG   SER  21           HG       SER  21 297.326   2.617   5.209
  158    H    LEU  22           H        LEU  22 297.334   3.545   1.315
  159    HA   LEU  22           HA       LEU  22 295.651   3.602  -1.017
  160   1HB   LEU  22          1HB       LEU  22 297.052   5.455  -0.450
  161   2HB   LEU  22          2HB       LEU  22 298.491   4.440  -0.390
  162    HG   LEU  22           HG       LEU  22 297.141   4.306  -2.984
  163   1HD1  LEU  22          1HD1      LEU  22 298.213   6.966  -1.989
  164   2HD1  LEU  22          2HD1      LEU  22 297.879   6.595  -3.680
  165   3HD1  LEU  22          3HD1      LEU  22 296.560   6.632  -2.509
  166   1HD2  LEU  22          1HD2      LEU  22 299.604   3.759  -2.025
  167   2HD2  LEU  22          2HD2      LEU  22 299.318   4.155  -3.720
  168   3HD2  LEU  22          3HD2      LEU  22 299.887   5.400  -2.607
  169    H    ARG  23           H        ARG  23 296.365   0.914  -0.380
  170    HA   ARG  23           HA       ARG  23 297.243  -0.329  -2.848
  171   1HB   ARG  23          1HB       ARG  23 298.944   0.223  -0.510
  172   2HB   ARG  23          2HB       ARG  23 299.028  -1.393  -1.065
  173   1HG   ARG  23          1HG       ARG  23 299.643  -0.588  -3.320
  174   2HG   ARG  23          2HG       ARG  23 299.539   1.068  -2.727
  175   1HD   ARG  23          1HD       ARG  23 301.888  -0.021  -2.768
  176   2HD   ARG  23          2HD       ARG  23 301.380   0.777  -1.267
  177    HE   ARG  23           HE       ARG  23 301.072  -1.343  -0.262
  178   1HH1  ARG  23          1HH1      ARG  23 299.612  -2.965  -2.057
  179   2HH1  ARG  23          2HH1      ARG  23 300.770  -4.061  -2.733
  180   1HH2  ARG  23          1HH2      ARG  23 303.513  -2.145  -1.803
  181   2HH2  ARG  23          2HH2      ARG  23 302.984  -3.594  -2.591
  182    H    GLU  24           H        GLU  24 297.471  -1.064   0.545
  183    HA   GLU  24           HA       GLU  24 296.068  -3.463  -0.128
  184   1HB   GLU  24          1HB       GLU  24 297.626  -3.831   1.622
  185   2HB   GLU  24          2HB       GLU  24 297.302  -2.264   2.343
  186   1HG   GLU  24          1HG       GLU  24 295.567  -3.059   3.620
  187   2HG   GLU  24          2HG       GLU  24 295.016  -4.148   2.368
  188    H    ASN  25           H        ASN  25 294.956  -1.253  -0.874
  189    HA   ASN  25           HA       ASN  25 292.434  -1.279   0.557
  190   1HB   ASN  25          1HB       ASN  25 292.525   1.027   0.075
  191   2HB   ASN  25          2HB       ASN  25 293.957   0.612   0.799
  192   1HD2  ASN  25          1HD2      ASN  25 292.773   0.306  -2.614
  193   2HD2  ASN  25          2HD2      ASN  25 294.155   0.967  -3.242
  194    H    LEU  26           H        LEU  26 294.072  -2.270  -1.937
  195    HA   LEU  26           HA       LEU  26 292.570  -1.447  -4.132
  196   1HB   LEU  26          1HB       LEU  26 293.975  -4.035  -3.455
  197   2HB   LEU  26          2HB       LEU  26 293.162  -3.855  -5.004
  198    HG   LEU  26           HG       LEU  26 294.933  -2.746  -5.844
  199   1HD1  LEU  26          1HD1      LEU  26 294.000  -0.650  -4.900
  200   2HD1  LEU  26          2HD1      LEU  26 294.880  -0.943  -3.402
  201   3HD1  LEU  26          3HD1      LEU  26 295.760  -0.631  -4.897
  202   1HD2  LEU  26          1HD2      LEU  26 295.892  -3.724  -3.235
  203   2HD2  LEU  26          2HD2      LEU  26 296.587  -3.933  -4.841
  204   3HD2  LEU  26          3HD2      LEU  26 296.877  -2.444  -3.944
  205    H    LEU  27           H        LEU  27 292.089  -3.805  -1.693
  206    HA   LEU  27           HA       LEU  27 289.182  -3.541  -2.057
  207   1HB   LEU  27          1HB       LEU  27 288.999  -6.127  -1.970
  208   2HB   LEU  27          2HB       LEU  27 289.635  -5.476  -3.483
  209    HG   LEU  27           HG       LEU  27 291.705  -5.923  -1.454
  210   1HD1  LEU  27          1HD1      LEU  27 289.746  -8.032  -2.042
  211   2HD1  LEU  27          2HD1      LEU  27 291.413  -8.512  -2.355
  212   3HD1  LEU  27          3HD1      LEU  27 290.945  -7.940  -0.753
  213   1HD2  LEU  27          1HD2      LEU  27 291.421  -5.776  -4.263
  214   2HD2  LEU  27          2HD2      LEU  27 292.910  -6.049  -3.355
  215   3HD2  LEU  27          3HD2      LEU  27 291.953  -7.421  -3.914
  216    H    GLN  28           H        GLN  28 291.565  -3.123  -0.209
  217    HA   GLN  28           HA       GLN  28 290.302  -4.191   2.191
  218   1HB   GLN  28          1HB       GLN  28 292.944  -3.236   2.660
  219   2HB   GLN  28          2HB       GLN  28 292.295  -4.825   2.969
  220   1HG   GLN  28          1HG       GLN  28 293.000  -4.063   0.133
  221   2HG   GLN  28          2HG       GLN  28 294.251  -4.610   1.214
  222   1HE2  GLN  28          1HE2      GLN  28 291.112  -5.968   1.842
  223   2HE2  GLN  28          2HE2      GLN  28 291.415  -7.488   1.154
  224    H    HIS  29           H        HIS  29 290.522  -1.714   0.212
  225    HA   HIS  29           HA       HIS  29 290.252   0.359   2.222
  226   1HB   HIS  29          1HB       HIS  29 290.470   1.687   0.303
  227   2HB   HIS  29          2HB       HIS  29 291.163   0.210  -0.252
  228    HD1  HIS  29           HD1      HIS  29 289.314   2.660  -1.584
  229    HD2  HIS  29           HD2      HIS  29 288.836  -1.463  -1.470
  230    HE1  HIS  29           HE1      HIS  29 288.180   2.013  -3.734
  231    H    GLU  30           H        GLU  30 288.774  -2.218   1.420
  232    HA   GLU  30           HA       GLU  30 286.021  -1.344   1.408
  233   1HB   GLU  30          1HB       GLU  30 287.147  -4.158   1.370
  234   2HB   GLU  30          2HB       GLU  30 285.700  -3.553   0.564
  235   1HG   GLU  30          1HG       GLU  30 288.468  -2.609  -0.302
  236   2HG   GLU  30          2HG       GLU  30 287.790  -4.099  -0.936
  237    H    LYS  31           H        LYS  31 288.811  -2.827   3.029
  238    HA   LYS  31           HA       LYS  31 287.960  -3.979   5.279
  239   1HB   LYS  31          1HB       LYS  31 290.045  -1.839   5.104
  240   2HB   LYS  31          2HB       LYS  31 289.747  -2.724   6.583
  241   1HG   LYS  31          1HG       LYS  31 290.179  -4.858   5.376
  242   2HG   LYS  31          2HG       LYS  31 290.617  -3.925   3.957
  243   1HD   LYS  31          1HD       LYS  31 292.716  -3.817   4.765
  244   2HD   LYS  31          2HD       LYS  31 292.089  -2.778   6.048
  245   1HE   LYS  31          1HE       LYS  31 291.374  -5.357   6.868
  246   2HE   LYS  31          2HE       LYS  31 293.015  -5.539   6.218
  247   1HZ   LYS  31          1HZ       LYS  31 293.379  -3.294   7.470
  248   2HZ   LYS  31          2HZ       LYS  31 292.067  -3.826   8.409
  249   3HZ   LYS  31          3HZ       LYS  31 293.481  -4.763   8.311
  250    H    SER  32           H        SER  32 287.947  -0.846   4.450
  251    HA   SER  32           HA       SER  32 286.490   0.115   6.727
  252   1HB   SER  32          1HB       SER  32 287.453   1.206   4.164
  253   2HB   SER  32          2HB       SER  32 286.171   2.086   4.991
  254    HG   SER  32           HG       SER  32 288.746   1.402   5.977
  255    H    LYS  33           H        LYS  33 285.463   0.514   3.598
  256    HA   LYS  33           HA       LYS  33 282.680   0.097   4.400
  257   1HB   LYS  33          1HB       LYS  33 283.807  -0.035   1.598
  258   2HB   LYS  33          2HB       LYS  33 282.162   0.368   2.060
  259   1HG   LYS  33          1HG       LYS  33 282.872   2.524   1.900
  260   2HG   LYS  33          2HG       LYS  33 283.526   2.225   3.507
  261   1HD   LYS  33          1HD       LYS  33 285.072   3.228   1.631
  262   2HD   LYS  33          2HD       LYS  33 285.713   2.009   2.721
  263   1HE   LYS  33          1HE       LYS  33 285.656   0.329   1.086
  264   2HE   LYS  33          2HE       LYS  33 284.415   1.154   0.140
  265   1HZ   LYS  33          1HZ       LYS  33 287.052   2.396   0.626
  266   2HZ   LYS  33          2HZ       LYS  33 286.814   1.338  -0.681
  267   3HZ   LYS  33          3HZ       LYS  33 285.913   2.773  -0.576
  268    H    THR  34           H        THR  34 284.040  -2.121   5.345
  269    HA   THR  34           HA       THR  34 282.633  -4.344   4.078
  270    HB   THR  34           HB       THR  34 284.784  -3.481   2.643
  271    HG1  THR  34           HG1      THR  34 285.026  -5.767   2.056
  272   1HG2  THR  34          1HG2      THR  34 286.166  -3.808   4.728
  273   2HG2  THR  34          2HG2      THR  34 285.938  -5.525   4.519
  274   3HG2  THR  34          3HG2      THR  34 286.786  -4.597   3.291
  275    H    ALA  35           H        ALA  35 285.292  -3.209   6.059
  276    HA   ALA  35           HA       ALA  35 285.142  -5.668   7.807
  277   1HB   ALA  35          1HB       ALA  35 287.660  -4.167   7.016
  278   2HB   ALA  35          2HB       ALA  35 286.968  -5.338   5.906
  279   3HB   ALA  35          3HB       ALA  35 287.512  -5.853   7.488
  280    H    ARG  36           H        ARG  36 284.140  -2.852   8.029
  281    HA   ARG  36           HA       ARG  36 285.576  -2.136  10.542
  282   1HB   ARG  36          1HB       ARG  36 286.164  -0.094   9.564
  283   2HB   ARG  36          2HB       ARG  36 286.200  -1.153   8.168
  284   1HG   ARG  36          1HG       ARG  36 284.917   0.580   7.370
  285   2HG   ARG  36          2HG       ARG  36 283.687  -0.544   7.939
  286   1HD   ARG  36          1HD       ARG  36 283.096   0.832   9.720
  287   2HD   ARG  36          2HD       ARG  36 284.726   1.524   9.858
  288    HE   ARG  36           HE       ARG  36 284.168   2.596   7.551
  289   1HH1  ARG  36          1HH1      ARG  36 281.339   1.321   7.852
  290   2HH1  ARG  36          2HH1      ARG  36 280.423   2.722   8.296
  291   1HH2  ARG  36          1HH2      ARG  36 283.213   4.637   9.042
  292   2HH2  ARG  36          2HH2      ARG  36 281.483   4.597   8.969
  293    H    LYS  37           H        LYS  37 282.667  -2.801   9.043
  294    HA   LYS  37           HA       LYS  37 281.063  -0.964  10.699
  295   1HB   LYS  37          1HB       LYS  37 280.695  -0.874   8.319
  296   2HB   LYS  37          2HB       LYS  37 280.501  -2.624   8.270
  297   1HG   LYS  37          1HG       LYS  37 278.503  -2.421   9.736
  298   2HG   LYS  37          2HG       LYS  37 278.691  -0.667   9.718
  299   1HD   LYS  37          1HD       LYS  37 278.533  -0.753   7.203
  300   2HD   LYS  37          2HD       LYS  37 278.129  -2.465   7.343
  301   1HE   LYS  37          1HE       LYS  37 276.207  -1.800   8.856
  302   2HE   LYS  37          2HE       LYS  37 276.547  -0.112   8.427
  303   1HZ   LYS  37          1HZ       LYS  37 276.476  -0.855   6.051
  304   2HZ   LYS  37          2HZ       LYS  37 275.855  -2.339   6.592
  305   3HZ   LYS  37          3HZ       LYS  37 274.979  -0.907   6.855
  306    H    SER  38           H        SER  38 279.815  -3.740   9.535
  307    HA   SER  38           HA       SER  38 278.545  -4.749  11.782
  308   1HB   SER  38          1HB       SER  38 278.196  -5.617   9.539
  309   2HB   SER  38          2HB       SER  38 279.855  -6.202   9.463
  310    HG   SER  38           HG       SER  38 278.102  -7.744  10.059

  No H/Q in entry =         310