*HEADER HYDROLASE 21-MAY-96 1LOI *TITLE N-TERMINAL SPLICE REGION OF RAT C-AMP PHOSPHODIESTERASE, *TITLE 2 NMR, 7 STRUCTURES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CYCLIC 3',5'-AMP SPECIFIC PHOSPHODIESTERASE RD1; *COMPND 3 CHAIN: NULL; *COMPND 4 FRAGMENT: RESIDUES 1 - 25; *COMPND 5 SYNONYM: RNPDE4A1A, RAT TYPE IV CYCLIC AMP SPECIFIC *COMPND 6 PHOSPHODIESTERASE, ISOFORM SUBFAMILY A, SPLICE VARIANT 1; *COMPND 7 EC: 3.1.4.17; *COMPND 8 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; *SOURCE 4 ORGANISM_COMMON: RAT; *SOURCE 5 ORGAN: BRAIN *KEYWDS HYDROLASE, C-AMP PHOSPHODIESTERASE *EXPDTA NMR, 7 STRUCTURES *AUTHOR K.J.SMITH,G.SCOTLAND,J.BEATTIE,I.P.TRAYER,M.D.HOUSLAY *REVDAT 1 15-MAY-97 1LOI 0 NMR restraints file format : XPLOR 3.1 assign ( resid 4 and name HN ) ( resid 5 and name HB+ ) 3.5 0.0 2.5 ! assign ( resid 7 and name HE+ ) ( resid 7 and name HB1 ) 1.8 0.0 2.9 ! assign ( resid 7 and name HE+ ) ( resid 7 and name HB2 ) 1.8 0.0 2.9 ! assign ( resid 1 and name HB+ ) ( resid 1 and name HA ) 1.8 0.0 2.1 ! assign ( resid 1 and name HB+ ) ( resid 2 and name HD1 ) 1.8 0.0 2.5 ! assign ( resid 1 and name HB+ ) ( resid 2 and name HD2 ) 1.8 0.0 2.5 ! assign ( resid 1 and name HG+ ) ( resid 1 and name HA ) 1.8 0.0 2.1 ! assign ( resid 10 and name HA ) ( resid 10 and name HN ) 1.8 0.0 1.5 ! assign ( resid 10 and name HA ) ( resid 11 and name HB1 ) 4.0 0.0 2.0 ! assign ( resid 10 and name HA ) ( resid 11 and name HB2 ) 4.0 0.0 2.0 ! assign ( resid 10 and name HG2+ ) ( resid 6 and name HD+ ) 1.8 0.0 4.5 ! assign ( resid 13 and name HE+ ) ( resid 12 and name HA ) 3.0 0.0 2.0 ! assign ( resid 13 and name HE+ ) ( resid 13 and name HG+ ) 1.8 0.0 2.1 ! assign ( resid 14 and name HA ) ( resid 17 and name HG++) 1.8 0.0 3.9 ! assign ( resid 14 and name HB1 ) ( resid 15 and name HE3 ) 4.0 0.0 2.0 ! assign ( resid 14 and name HB2 ) ( resid 15 and name HE3 ) 3.0 0.0 1.0 ! assign ( resid 14 and name HD+ ) ( resid 15 and name HD1 ) 3.5 0.0 2.5 ! assign ( resid 14 and name HD+ ) ( resid 15 and name HE3 ) 3.0 0.0 2.0 ! assign ( resid 14 and name HD+ ) ( resid 16 and name HD++) 3.0 0.0 4.4 ! assign ( resid 14 and name HG+ ) ( resid 15 and name HE3 ) 1.8 0.0 2.5 ! assign ( resid 15 and name HB1 ) ( resid 15 and name HN ) 3.0 0.0 1.0 ! assign ( resid 15 and name HB2 ) ( resid 15 and name HN ) 3.0 0.0 1.0 ! assign ( resid 15 and name HD1 ) ( resid 16 and name HB+ ) 3.0 0.0 2.0 ! assign ( resid 15 and name HN ) ( resid 14 and name HB1 ) 3.5 0.0 1.5 ! assign ( resid 15 and name HN ) ( resid 14 and name HB2 ) 3.0 0.0 1.0 ! assign ( resid 15 and name HN ) ( resid 14 and name HD+ ) 1.8 0.0 1.5 ! assign ( resid 16 and name HA ) ( resid 13 and name HG+ ) 3.5 0.0 2.5 ! assign ( resid 16 and name HB+ ) ( resid 15 and name HE1 ) 4.0 0.0 3.0 ! assign ( resid 16 and name HD++ ) ( resid 13 and name HE+ ) 1.8 0.0 4.9 ! assign ( resid 16 and name HD++ ) ( resid 15 and name HD1 ) 1.8 0.0 3.9 ! assign ( resid 16 and name HD++ ) ( resid 15 and name HE1 ) 1.8 0.0 3.9 ! assign ( resid 16 and name HD++ ) ( resid 15 and name HE3 ) 4.0 0.0 4.4 ! assign ( resid 16 and name HD++ ) ( resid 16 and name HA ) 1.8 0.0 3.2 ! assign ( resid 16 and name HD++ ) ( resid 16 and name HN ) 1.8 0.0 3.9 ! assign ( resid 16 and name HD++ ) ( resid 17 and name HN ) 1.8 0.0 3.9 ! assign ( resid 16 and name HD++ ) ( resid 19 and name HB1 ) 4.0 0.0 4.4 ! assign ( resid 16 and name HD++ ) ( resid 19 and name HB2 ) 4.0 0.0 4.4 ! assign ( resid 16 and name HD++ ) ( resid 19 and name HD1 ) 3.5 0.0 3.9 ! assign ( resid 16 and name HD++ ) ( resid 19 and name HE3) 3.5 0.0 3.9 ! assign ( resid 16 and name HD++ ) ( resid 19 and name HN ) 3.5 0.0 3.9 ! assign ( resid 16 and name HD++ ) ( resid 20 and name HD1) 3.5 0.0 3.9 ! assign ( resid 17 and name HA ) ( resid 17 and name HG++) 1.8 0.0 2.1 ! assign ( resid 17 and name HG++ ) ( resid 16 and name HN ) 3.0 0.0 3.4 ! assign ( resid 17 and name HG++ ) ( resid 17 and name HN ) 1.8 0.0 3.2 ! assign ( resid 17 and name HG++ ) ( resid 18 and name HN ) 1.8 0.0 3.9 ! assign ( resid 19 and name HE1 ) ( resid 19 and name HB1 ) 3.5 0.0 2.5 ! assign ( resid 19 and name HE1 ) ( resid 19 and name HB2 ) 3.5 0.0 2.5 ! assign ( resid 19 and name HN ) ( resid 16 and name HB+ ) 3.5 0.0 2.5 ! assign ( resid 19 and name HZ3 ) ( resid 16 and name HD++) 3.0 0.0 3.4 ! assign ( resid 2 and name HA ) ( resid 3 and name HN ) 1.8 0.0 2.2 ! assign ( resid 2 and name HB1 ) ( resid 1 and name HA ) 3.5 0.0 2.5 ! assign ( resid 2 and name HB1 ) ( resid 2 and name HA ) 1.8 0.0 1.5 ! assign ( resid 2 and name HB2 ) ( resid 1 and name HA ) 3.5 0.0 2.5 ! assign ( resid 2 and name HB2 ) ( resid 2 and name HA ) 1.8 0.0 1.5 ! assign ( resid 2 and name HD+ ) ( resid 2 and name HA ) 3.0 0.0 2.0 ! assign ( resid 2 and name HD+ ) ( resid 3 and name HN ) 1.8 0.0 2.5 ! assign ( resid 2 and name HD1 ) ( resid 1 and name HA ) 1.8 0.0 1.5 ! assign ( resid 2 and name HD2 ) ( resid 1 and name HA ) 1.8 0.0 1.5 ! assign ( resid 2 and name HG+ ) ( resid 1 and name HA ) 1.8 0.0 2.5 ! assign ( resid 2 and name HG+ ) ( resid 2 and name HA ) 1.8 0.0 2.1 ! assign ( resid 20 and name HE1 ) ( resid 17 and name HA ) 3.5 0.0 1.5 ! assign ( resid 21 and name HN ) ( resid 19 and name HN ) 3.5 0.0 1.5 ! assign ( resid 23 and name HB1 ) ( resid 23 and name HD+ ) 1.8 0.0 2.9 ! assign ( resid 23 and name HB1 ) ( resid 23 and name HE+ ) 1.8 0.0 2.9 ! assign ( resid 23 and name HB1 ) ( resid 24 and name HN ) 1.8 0.0 1.5 ! assign ( resid 23 and name HB2 ) ( resid 23 and name HD+ ) 1.8 0.0 2.9 ! assign ( resid 23 and name HB2 ) ( resid 23 and name HE+ ) 1.8 0.0 2.9 ! assign ( resid 23 and name HB2 ) ( resid 24 and name HN ) 3.5 0.0 1.5 ! assign ( resid 23 and name HE+ ) ( resid 22 and name HG1 ) 4.0 0.0 4.0 ! assign ( resid 24 and name HA ) ( resid 25 and name HN ) 1.8 0.0 1.5 ! assign ( resid 25 and name HE ) ( resid 24 and name HD+ ) 3.5 0.0 2.5 ! assign ( resid 3 and name HA ) ( resid 3 and name HD1+) 1.8 0.0 2.5 ! assign ( resid 3 and name HD1+ ) ( resid 3 and name HN ) 1.8 0.0 3.2 ! assign ( resid 3 and name HD2+ ) ( resid 3 and name HN ) 1.8 0.0 3.2 ! assign ( resid 3 and name HA ) ( resid 3 and name HN ) 1.8 0.0 1.5 ! assign ( resid 3 and name HA ) ( resid 4 and name HN ) 1.8 0.0 2.2 ! assign ( resid 3 and name HA ) ( resid 6 and name HN ) 3.0 0.0 1.0 ! assign ( resid 4 and name HA ) ( resid 4 and name HG++) 1.8 0.0 2.1 ! assign ( resid 4 and name HG++ ) ( resid 5 and name HN ) 1.8 0.0 3.9 ! assign ( resid 4 and name HG++ ) ( resid 3 and name HN ) 1.8 0.0 3.9 ! assign ( resid 4 and name HG++ ) ( resid 4 and name HN ) 1.8 0.0 3.2 ! assign ( resid 4 and name HG++ ) ( resid 5 and name HA ) 1.8 0.0 3.9 ! assign ( resid 4 and name HA ) ( resid 4 and name HN ) 1.8 0.0 1.5 ! assign ( resid 4 and name HA ) ( resid 5 and name HN ) 3.0 0.0 1.0 ! assign ( resid 4 and name HA ) ( resid 7 and name HD+ ) 1.8 0.0 3.5 ! assign ( resid 4 and name HA ) ( resid 7 and name HN ) 3.0 0.0 1.0 ! assign ( resid 4 and name HA ) ( resid 8 and name HN ) 3.5 0.0 1.5 ! assign ( resid 4 and name HB ) ( resid 4 and name HA ) 1.8 0.0 1.5 ! assign ( resid 4 and name HB ) ( resid 4 and name HN ) 1.8 0.0 1.5 ! assign ( resid 4 and name HB ) ( resid 5 and name HN ) 1.8 0.0 1.5 ! assign ( resid 4 and name HN ) ( resid 3 and name HN ) 1.8 0.0 1.5 ! assign ( resid 4 and name HN ) ( resid 5 and name HN ) 1.8 0.0 1.5 ! assign ( resid 4 and name HN ) ( resid 6 and name HN ) 3.5 0.0 1.5 ! assign ( resid 5 and name HN ) ( resid 6 and name HB+ ) 3.5 0.0 2.5 ! assign ( resid 5 and name HN ) ( resid 7 and name HN ) 3.5 0.0 1.5 ! assign ( resid 5 and name HA ) ( resid 5 and name HN ) 1.8 0.0 1.5 ! assign ( resid 5 and name HA ) ( resid 6 and name HN ) 3.0 0.0 1.0 ! assign ( resid 5 and name HA ) ( resid 8 and name HN ) 3.5 0.0 1.5 ! assign ( resid 5 and name HB+ ) ( resid 5 and name HA ) 1.8 0.0 2.1 ! assign ( resid 5 and name HB+ ) ( resid 5 and name HN ) 1.8 0.0 2.1 ! assign ( resid 5 and name HB+ ) ( resid 6 and name HN ) 1.8 0.0 2.5 ! assign ( resid 5 and name HB+ ) ( resid 7 and name HN ) 3.5 0.0 2.5 ! assign ( resid 5 and name HN ) ( resid 6 and name HN ) 1.8 0.0 1.5 ! assign ( resid 6 and name HA ) ( resid 6 and name HD+ ) 1.8 0.0 2.5 ! assign ( resid 6 and name HA ) ( resid 6 and name HN ) 1.8 0.0 1.5 ! assign ( resid 6 and name HA ) ( resid 7 and name HN ) 3.0 0.0 1.0 ! assign ( resid 6 and name HA ) ( resid 9 and name HN ) 1.8 0.0 1.5 ! assign ( resid 6 and name HB+ ) ( resid 3 and name HA ) 1.8 0.0 2.5 ! assign ( resid 6 and name HB+ ) ( resid 5 and name HA ) 3.5 0.0 2.5 ! assign ( resid 6 and name HB+ ) ( resid 6 and name HA ) 1.8 0.0 2.1 ! assign ( resid 6 and name HB+ ) ( resid 6 and name HD+ ) 1.8 0.0 3.5 ! assign ( resid 6 and name HB+ ) ( resid 6 and name HN ) 1.8 0.0 2.1 ! assign ( resid 6 and name HD+ ) ( resid 6 and name HN ) 1.8 0.0 3.5 ! assign ( resid 6 and name HN ) ( resid 7 and name HN ) 1.8 0.0 1.5 ! assign ( resid 7 and name HB1 ) ( resid 7 and name HA ) 1.8 0.0 1.5 ! assign ( resid 7 and name HA ) ( resid 7 and name HN ) 1.8 0.0 1.5 ! assign ( resid 7 and name HA ) ( resid 8 and name HN ) 3.0 0.0 1.0 ! assign ( resid 7 and name HA ) ( resid 7 and name HE+ ) 3.0 0.0 2.0 ! assign ( resid 7 and name HB1 ) ( resid 7 and name HN ) 1.8 0.0 1.5 ! assign ( resid 7 and name HB1 ) ( resid 8 and name HN ) 1.8 0.0 1.5 ! assign ( resid 7 and name HB2 ) ( resid 7 and name HA ) 1.8 0.0 1.5 ! assign ( resid 7 and name HB2 ) ( resid 7 and name HN ) 1.8 0.0 1.5 ! assign ( resid 7 and name HB2 ) ( resid 8 and name HN ) 3.0 0.0 1.0 ! assign ( resid 7 and name HD+ ) ( resid 7 and name HN ) 1.8 0.0 3.5 ! assign ( resid 7 and name HE+ ) ( resid 7 and name HN ) 4.0 0.0 3.0 ! assign ( resid 7 and name HE+ ) ( resid 8 and name HN ) 4.0 0.0 3.0 ! assign ( resid 7 and name HN ) ( resid 8 and name HN ) 1.8 0.0 1.5 ! assign ( resid 8 and name HA ) ( resid 11 and name HB1 ) 3.0 0.0 2.0 ! assign ( resid 8 and name HA ) ( resid 11 and name HB2 ) 3.0 0.0 2.0 ! assign ( resid 8 and name HN ) ( resid 10 and name HN ) 3.5 0.0 1.5 ! assign ( resid 8 and name HN ) ( resid 6 and name HN ) 3.5 0.0 1.5 ! assign ( resid 8 and name HA ) ( resid 8 and name HN ) 1.8 0.0 1.5 ! assign ( resid 8 and name HA ) ( resid 11 and name HN ) 3.0 0.0 1.0 ! assign ( resid 8 and name HB1 ) ( resid 8 and name HA ) 1.8 0.0 1.5 ! assign ( resid 8 and name HB1 ) ( resid 8 and name HN ) 1.8 0.0 1.5 ! assign ( resid 8 and name HB1 ) ( resid 9 and name HN ) 3.0 0.0 1.0 ! assign ( resid 8 and name HB2 ) ( resid 8 and name HA ) 1.8 0.0 1.5 ! assign ( resid 8 and name HB2 ) ( resid 8 and name HN ) 1.8 0.0 1.5 ! assign ( resid 8 and name HB2 ) ( resid 9 and name HN ) 3.0 0.0 1.0 ! assign ( resid 9 and name HB+ ) ( resid 9 and name HA ) 1.8 0.0 2.1 ! assign ( resid 9 and name HA ) ( resid 10 and name HN ) 1.8 0.0 2.2 ! assign ( resid 9 and name HB+ ) ( resid 9 and name HN ) 1.8 0.0 2.5 ! assign ( resid 9 and name HB+ ) ( resid 10 and name HN ) 1.8 0.0 2.5 ! assign ( resid 9 and name HG+ ) ( resid 9 and name HA ) 1.8 0.0 2.1 ! assign ( resid 9 and name HG+ ) ( resid 9 and name HN ) 1.8 0.0 2.5 ! assign ( resid 9 and name HG+ ) ( resid 10 and name HN ) 1.8 0.0 2.5 ! assign ( resid 9 and name HN ) ( resid 8 and name HN ) 1.8 0.0 1.5 ! assign ( resid 9 and name HN ) ( resid 10 and name HN ) 1.8 0.0 1.5 ! assign ( resid 10 and name HA ) ( resid 11 and name HN ) 1.8 0.0 1.5 ! assign ( resid 10 and name HB ) ( resid 10 and name HN ) 1.8 0.0 1.5 ! assign ( resid 10 and name HG2+ ) ( resid 9 and name HN ) 3.5 0.0 2.5 ! assign ( resid 10 and name HG2+ ) ( resid 10 and name HA ) 1.8 0.0 2.1 ! assign ( resid 10 and name HG2+ ) ( resid 10 and name HB ) 1.8 0.0 2.1 ! assign ( resid 10 and name HG2+ ) ( resid 10 and name HN ) 1.8 0.0 2.5 ! assign ( resid 11 and name HA ) ( resid 11 and name HN ) 1.8 0.0 1.5 ! assign ( resid 11 and name HA ) ( resid 12 and name HN ) 1.8 0.0 1.5 ! assign ( resid 11 and name HB1 ) ( resid 11 and name HA ) 1.8 0.0 1.5 ! assign ( resid 11 and name HB1 ) ( resid 11 and name HN ) 2.0 0.0 2.0 ! assign ( resid 11 and name HB1 ) ( resid 12 and name HN ) 1.8 0.0 1.5 ! assign ( resid 11 and name HB2 ) ( resid 11 and name HA ) 1.8 0.0 1.5 ! assign ( resid 11 and name HB2 ) ( resid 11 and name HN ) 2.0 0.0 2.0 ! assign ( resid 11 and name HB2 ) ( resid 12 and name HN ) 1.8 0.0 1.5 ! assign ( resid 11 and name HB2 ) ( resid 13 and name HN ) 3.0 0.0 1.0 ! assign ( resid 11 and name HN ) ( resid 10 and name HG2+) 3.0 0.0 2.0 ! assign ( resid 12 and name HA ) ( resid 12 and name HB1 ) 1.8 0.0 1.5 ! assign ( resid 12 and name HA ) ( resid 12 and name HB2 ) 1.8 0.0 1.5 ! assign ( resid 12 and name HA ) ( resid 12 and name HN ) 1.8 0.0 1.5 ! assign ( resid 12 and name HA ) ( resid 13 and name HN ) 1.8 0.0 1.5 ! assign ( resid 12 and name HA ) ( resid 14 and name HD+ ) 1.8 0.0 2.5 ! assign ( resid 12 and name HB1 ) ( resid 13 and name HN ) 3.0 0.0 2.0 ! assign ( resid 12 and name HB2 ) ( resid 13 and name HN ) 3.0 0.0 2.0 ! assign ( resid 12 and name HN ) ( resid 11 and name HN ) 1.8 0.0 3.2 ! assign ( resid 13 and name HA ) ( resid 16 and name HD++) 1.8 0.0 3.9 ! assign ( resid 13 and name HA ) ( resid 13 and name HN ) 1.8 0.0 1.5 ! assign ( resid 13 and name HA ) ( resid 14 and name HD1 ) 1.8 0.0 1.5 ! assign ( resid 13 and name HA ) ( resid 14 and name HD2 ) 1.8 0.0 1.5 ! assign ( resid 13 and name HB+ ) ( resid 13 and name HE+ ) 1.8 0.0 3.5 ! assign ( resid 13 and name HB+ ) ( resid 13 and name HN ) 1.8 0.0 2.1 ! assign ( resid 13 and name HB+ ) ( resid 14 and name HD+ ) 1.8 0.0 3.5 ! assign ( resid 13 and name HB1 ) ( resid 13 and name HA ) 1.8 0.0 1.5 ! assign ( resid 13 and name HB1 ) ( resid 13 and name HE+ ) 1.8 0.0 2.1 ! assign ( resid 13 and name HB2 ) ( resid 13 and name HA ) 1.8 0.0 1.5 ! assign ( resid 13 and name HB2 ) ( resid 13 and name HE+ ) 1.8 0.0 2.1 ! assign ( resid 13 and name HD+ ) ( resid 13 and name HE+ ) 1.8 0.0 2.7 ! assign ( resid 13 and name HD+ ) ( resid 13 and name HN ) 1.8 0.0 2.5 ! assign ( resid 13 and name HE+ ) ( resid 13 and name HN ) 1.8 0.0 2.5 ! assign ( resid 13 and name HE+ ) ( resid 14 and name HA ) 3.5 0.0 2.5 ! assign ( resid 13 and name HG+ ) ( resid 12 and name HB+ ) 3.5 0.0 3.5 ! assign ( resid 13 and name HG+ ) ( resid 13 and name HA ) 1.8 0.0 2.1 ! assign ( resid 13 and name HG+ ) ( resid 14 and name HD+ ) 1.8 0.0 3.5 ! assign ( resid 13 and name HN ) ( resid 13 and name HG+ ) 1.8 0.0 2.5 ! assign ( resid 13 and name HN ) ( resid 12 and name HN ) 1.8 0.0 1.5 ! assign ( resid 14 and name HA ) ( resid 15 and name HN ) 1.8 0.0 2.2 ! assign ( resid 14 and name HA ) ( resid 17 and name HN ) 3.0 0.0 1.0 ! assign ( resid 14 and name HB1 ) ( resid 14 and name HA ) 1.8 0.0 1.5 ! assign ( resid 14 and name HB2 ) ( resid 14 and name HA ) 1.8 0.0 1.5 ! assign ( resid 14 and name HD+ ) ( resid 13 and name HN ) 1.8 0.0 2.5 ! assign ( resid 14 and name HD+ ) ( resid 13 and name HA ) 1.8 0.0 2.5 ! assign ( resid 14 and name HD+ ) ( resid 14 and name HA ) 1.8 0.0 2.5 ! assign ( resid 14 and name HG+ ) ( resid 14 and name HA ) 1.8 0.0 2.1 ! assign ( resid 14 and name HG+ ) ( resid 15 and name HD1 ) 4.0 0.0 3.0 ! assign ( resid 15 and name HA ) ( resid 15 and name HD1 ) 3.5 0.0 1.5 ! assign ( resid 15 and name HA ) ( resid 15 and name HE3 ) 1.8 0.0 1.5 ! assign ( resid 15 and name HA ) ( resid 15 and name HN ) 1.8 0.0 1.5 ! assign ( resid 15 and name HA ) ( resid 16 and name HN ) 1.8 0.0 2.2 ! assign ( resid 15 and name HA ) ( resid 18 and name HN ) 4.0 0.0 2.0 ! assign ( resid 15 and name HB1 ) ( resid 15 and name HA ) 1.8 0.0 1.5 ! assign ( resid 15 and name HB1 ) ( resid 15 and name HD1 ) 1.8 0.0 2.2 ! assign ( resid 15 and name HB1 ) ( resid 15 and name HE1 ) 4.0 0.0 2.0 ! assign ( resid 15 and name HB1 ) ( resid 15 and name HE3 ) 1.8 0.0 1.5 ! assign ( resid 15 and name HB1 ) ( resid 16 and name HN ) 3.5 0.0 1.5 ! assign ( resid 15 and name HB2 ) ( resid 15 and name HA ) 1.8 0.0 1.5 ! assign ( resid 15 and name HB2 ) ( resid 15 and name HD1 ) 1.8 0.0 2.2 ! assign ( resid 15 and name HB2 ) ( resid 15 and name HE1 ) 3.5 0.0 1.5 ! assign ( resid 15 and name HB2 ) ( resid 15 and name HE3 ) 3.0 0.0 1.0 ! assign ( resid 15 and name HB2 ) ( resid 16 and name HN ) 1.8 0.0 1.5 ! assign ( resid 15 and name HD1 ) ( resid 13 and name HG+ ) 3.5 0.0 2.5 ! assign ( resid 15 and name HN ) ( resid 17 and name HN ) 3.5 0.0 1.5 ! assign ( resid 16 and name HA ) ( resid 15 and name HD1 ) 3.5 0.0 1.5 ! assign ( resid 16 and name HA ) ( resid 17 and name HN ) 1.8 0.0 1.5 ! assign ( resid 16 and name HB+ ) ( resid 17 and name HN ) 1.8 0.0 2.5 ! assign ( resid 16 and name HB+ ) ( resid 16 and name HN ) 1.8 0.0 2.1 ! assign ( resid 16 and name HB+ ) ( resid 19 and name HB+ ) 3.5 0.0 3.5 ! assign ( resid 16 and name HB+ ) ( resid 19 and name HD1 ) 4.0 0.0 3.0 ! assign ( resid 16 and name HB+ ) ( resid 20 and name HE1 ) 1.8 0.0 2.5 ! assign ( resid 16 and name HD++ ) ( resid 12 and name HB1 ) 4.0 0.0 4.4 ! assign ( resid 16 and name HD++ ) ( resid 12 and name HB2 ) 4.0 0.0 4.4 ! assign ( resid 16 and name HD++ ) ( resid 17 and name HG++) 3.0 0.0 5.8 ! assign ( resid 16 and name HN ) ( resid 17 and name HN ) 1.8 0.0 1.5 ! assign ( resid 17 and name HA ) ( resid 17 and name HN ) 1.8 0.0 1.5 ! assign ( resid 17 and name HA ) ( resid 18 and name HN ) 1.8 0.0 1.5 ! assign ( resid 17 and name HA ) ( resid 20 and name HD1 ) 3.5 0.0 1.5 ! assign ( resid 17 and name HA ) ( resid 20 and name HN ) 1.8 0.0 2.2 ! assign ( resid 17 and name HB ) ( resid 14 and name HA ) 3.0 0.0 1.0 ! assign ( resid 17 and name HB ) ( resid 17 and name HA ) 1.8 0.0 1.5 ! assign ( resid 17 and name HB ) ( resid 17 and name HN ) 1.8 0.0 1.5 ! assign ( resid 17 and name HB ) ( resid 18 and name HN ) 3.5 0.0 1.5 ! assign ( resid 17 and name HG++ ) ( resid 18 and name HA1 ) 1.8 0.0 3.9 ! assign ( resid 17 and name HG++ ) ( resid 18 and name HA2 ) 1.8 0.0 3.9 ! assign ( resid 17 and name HN ) ( resid 18 and name HN ) 1.8 0.0 1.5 ! assign ( resid 18 and name HA1 ) ( resid 19 and name HN ) 1.8 0.0 2.2 ! assign ( resid 18 and name HA2 ) ( resid 19 and name HN ) 1.8 0.0 2.2 ! assign ( resid 18 and name HA2 ) ( resid 21 and name HN ) 3.0 0.0 1.0 ! assign ( resid 19 and name HA ) ( resid 19 and name HD1 ) 3.5 0.0 1.5 ! assign ( resid 19 and name HA ) ( resid 19 and name HN ) 1.8 0.0 1.5 ! assign ( resid 19 and name HA ) ( resid 20 and name HN ) 1.8 0.0 1.5 ! assign ( resid 19 and name HA ) ( resid 21 and name HN ) 3.0 0.0 1.0 ! assign ( resid 19 and name HA ) ( resid 22 and name HN ) 3.0 0.0 1.0 ! assign ( resid 19 and name HB1 ) ( resid 19 and name HA ) 1.8 0.0 1.5 ! assign ( resid 19 and name HB1 ) ( resid 19 and name HD1 ) 1.8 0.0 2.2 ! assign ( resid 19 and name HB1 ) ( resid 19 and name HN ) 1.8 0.0 2.2 ! assign ( resid 19 and name HB2 ) ( resid 19 and name HA ) 1.8 0.0 1.5 ! assign ( resid 19 and name HB2 ) ( resid 19 and name HD1 ) 1.8 0.0 2.2 ! assign ( resid 19 and name HB2 ) ( resid 19 and name HN ) 1.8 0.0 2.2 ! assign ( resid 19 and name HB2 ) ( resid 19 and name HZ3 ) 4.0 0.0 2.0 ! assign ( resid 19 and name HD1 ) ( resid 19 and name HN ) 1.8 0.0 1.5 ! assign ( resid 19 and name HZ2 ) ( resid 19 and name HN ) 4.0 0.0 2.0 ! assign ( resid 19 and name HZ3 ) ( resid 20 and name HE3 ) 4.0 0.0 2.0 ! assign ( resid 2 and name HA ) ( resid 4 and name HN ) 3.5 0.0 1.5 ! assign ( resid 20 and name HA ) ( resid 20 and name HE1 ) 3.5 0.0 1.5 ! assign ( resid 20 and name HA ) ( resid 20 and name HN ) 1.8 0.0 1.5 ! assign ( resid 20 and name HA ) ( resid 21 and name HN ) 1.8 0.0 2.2 ! assign ( resid 20 and name HA ) ( resid 19 and name HZ3 ) 3.5 0.0 1.5 ! assign ( resid 20 and name HB1 ) ( resid 20 and name HD1 ) 1.8 0.0 2.0 ! assign ( resid 20 and name HB2 ) ( resid 20 and name HD1 ) 1.8 0.0 2.0 ! assign ( resid 20 and name HB1 ) ( resid 17 and name HA ) 3.5 0.0 1.5 ! assign ( resid 20 and name HB1 ) ( resid 20 and name HE1 ) 4.0 0.0 2.0 ! assign ( resid 20 and name HB1 ) ( resid 20 and name HE3 ) 1.8 0.0 1.5 ! assign ( resid 20 and name HB1 ) ( resid 20 and name HN ) 3.0 0.0 1.0 ! assign ( resid 20 and name HB1 ) ( resid 21 and name HN ) 1.8 0.0 1.5 ! assign ( resid 20 and name HB2 ) ( resid 17 and name HA ) 1.8 0.0 1.5 ! assign ( resid 20 and name HB2 ) ( resid 20 and name HE1 ) 3.5 0.0 1.5 ! assign ( resid 20 and name HB2 ) ( resid 20 and name HE3 ) 1.8 0.0 1.5 ! assign ( resid 20 and name HB2 ) ( resid 20 and name HN ) 1.8 0.0 1.5 ! assign ( resid 20 and name HB2 ) ( resid 21 and name HN ) 1.8 0.0 1.5 ! assign ( resid 20 and name HD1 ) ( resid 20 and name HA ) 1.8 0.0 1.5 ! assign ( resid 20 and name HD1 ) ( resid 20 and name HN ) 3.0 0.0 1.0 ! assign ( resid 20 and name HD1 ) ( resid 21 and name HN ) 3.5 0.0 1.5 ! assign ( resid 20 and name HE3 ) ( resid 18 and name HN ) 4.0 0.0 2.0 ! assign ( resid 20 and name HE3 ) ( resid 20 and name HN ) 3.5 0.0 1.5 ! assign ( resid 20 and name HE3 ) ( resid 21 and name HN ) 4.0 0.0 2.0 ! assign ( resid 20 and name HE3 ) ( resid 23 and name HB+ ) 4.0 0.0 3.0 ! assign ( resid 20 and name HN ) ( resid 19 and name HD1 ) 4.0 0.0 2.0 ! assign ( resid 20 and name HN ) ( resid 21 and name HN ) 1.8 0.0 1.5 ! assign ( resid 21 and name HA ) ( resid 24 and name HB+ ) 3.0 0.0 2.0 ! assign ( resid 21 and name HA ) ( resid 21 and name HN ) 1.8 0.0 1.5 ! assign ( resid 21 and name HA ) ( resid 22 and name HN ) 1.8 0.0 2.2 ! assign ( resid 21 and name HA ) ( resid 23 and name HN ) 3.5 0.0 1.5 ! assign ( resid 21 and name HA ) ( resid 24 and name HN ) 3.0 0.0 1.0 ! assign ( resid 21 and name HB1 ) ( resid 18 and name HA+ ) 3.0 0.0 2.0 ! assign ( resid 21 and name HB1 ) ( resid 21 and name HA ) 1.8 0.0 1.5 ! assign ( resid 21 and name HB1 ) ( resid 21 and name HN ) 1.8 0.0 1.5 ! assign ( resid 21 and name HB1 ) ( resid 22 and name HN ) 1.8 0.0 1.5 ! assign ( resid 21 and name HB1 ) ( resid 23 and name HN ) 3.5 0.0 2.5 ! assign ( resid 21 and name HB2 ) ( resid 18 and name HA+ ) 3.5 0.0 2.5 ! assign ( resid 21 and name HB2 ) ( resid 21 and name HA ) 1.8 0.0 1.5 ! assign ( resid 21 and name HB2 ) ( resid 21 and name HN ) 1.8 0.0 1.5 ! assign ( resid 21 and name HB2 ) ( resid 22 and name HN ) 3.0 0.0 1.0 ! assign ( resid 21 and name HB2 ) ( resid 23 and name HN ) 3.5 0.0 2.5 ! assign ( resid 21 and name HN ) ( resid 17 and name HG++) 3.5 0.0 3.9 ! assign ( resid 22 and name HA ) ( resid 23 and name HN ) 1.8 0.0 2.2 ! assign ( resid 22 and name HA ) ( resid 25 and name HD+ ) 3.0 0.0 2.0 ! assign ( resid 22 and name HA ) ( resid 25 and name HB+ ) 4.0 0.0 3.0 ! assign ( resid 22 and name HA ) ( resid 25 and name HG+ ) 3.5 0.0 2.5 ! assign ( resid 22 and name HB+ ) ( resid 22 and name HA ) 1.8 0.0 2.1 ! assign ( resid 22 and name HB+ ) ( resid 22 and name HN ) 1.8 0.0 2.1 ! assign ( resid 22 and name HB+ ) ( resid 23 and name HN ) 1.8 0.0 2.5 ! assign ( resid 22 and name HE2+ ) ( resid 19 and name HA ) 1.8 0.0 2.5 ! assign ( resid 22 and name HE2+ ) ( resid 22 and name HB+ ) 1.8 0.0 3.5 ! assign ( resid 22 and name HE2+ ) ( resid 22 and name HG+ ) 1.8 0.0 2.7 ! assign ( resid 22 and name HE2+ ) ( resid 19 and name HD1 ) 4.0 0.0 3.0 ! assign ( resid 22 and name HG1 ) ( resid 22 and name HA ) 3.0 0.0 1.0 ! assign ( resid 22 and name HG1 ) ( resid 22 and name HE2+) 1.8 0.0 2.5 ! assign ( resid 22 and name HG1 ) ( resid 22 and name HN ) 1.8 0.0 2.2 ! assign ( resid 22 and name HG1 ) ( resid 23 and name HN ) 1.8 0.0 1.5 ! assign ( resid 22 and name HG2 ) ( resid 22 and name HA ) 3.0 0.0 1.0 ! assign ( resid 22 and name HG2 ) ( resid 22 and name HE2+) 1.8 0.0 2.5 ! assign ( resid 22 and name HG2 ) ( resid 22 and name HN ) 1.8 0.0 2.2 ! assign ( resid 22 and name HG2 ) ( resid 23 and name HN ) 1.8 0.0 1.5 ! assign ( resid 22 and name HN ) ( resid 21 and name HN ) 1.8 0.0 1.5 ! assign ( resid 22 and name HN ) ( resid 23 and name HB1 ) 3.5 0.0 1.5 ! assign ( resid 22 and name HN ) ( resid 23 and name HB2 ) 4.0 0.0 2.0 ! assign ( resid 22 and name HN ) ( resid 23 and name HN ) 1.8 0.0 1.5 ! assign ( resid 23 and name HA ) ( resid 23 and name HD+ ) 1.8 0.0 2.5 ! assign ( resid 23 and name HA ) ( resid 23 and name HN ) 1.8 0.0 1.5 ! assign ( resid 23 and name HA ) ( resid 24 and name HN ) 1.8 0.0 2.2 ! assign ( resid 23 and name HB2 ) ( resid 23 and name HA ) 1.8 0.0 2.2 ! assign ( resid 23 and name HB1 ) ( resid 23 and name HA ) 1.8 0.0 1.5 ! assign ( resid 23 and name HB1 ) ( resid 23 and name HN ) 1.8 0.0 1.5 ! assign ( resid 23 and name HB2 ) ( resid 23 and name HN ) 1.8 0.0 1.5 ! assign ( resid 23 and name HD+ ) ( resid 24 and name HN ) 1.8 0.0 3.5 ! assign ( resid 23 and name HE+ ) ( resid 25 and name HA ) 3.5 0.0 3.5 ! assign ( resid 23 and name HE+ ) ( resid 24 and name HA ) 1.8 0.0 3.5 ! assign ( resid 23 and name HN ) ( resid 23 and name HD+ ) 1.8 0.0 3.5 ! assign ( resid 24 and name HA ) ( resid 23 and name HD+ ) 1.8 0.0 3.5 ! assign ( resid 24 and name HA ) ( resid 24 and name HN ) 1.8 0.0 1.5 ! assign ( resid 24 and name HB+ ) ( resid 24 and name HE+ ) 1.8 0.0 2.7 ! assign ( resid 24 and name HB+ ) ( resid 24 and name HN ) 1.8 0.0 2.1 ! assign ( resid 24 and name HD+ ) ( resid 24 and name HA ) 1.8 0.0 2.5 ! assign ( resid 24 and name HD+ ) ( resid 24 and name HN ) 1.8 0.0 2.5 ! assign ( resid 24 and name HG+ ) ( resid 21 and name HA ) 3.0 0.0 2.0 ! assign ( resid 24 and name HG+ ) ( resid 24 and name HA ) 1.8 0.0 2.1 ! assign ( resid 24 and name HG+ ) ( resid 24 and name HE+ ) 1.8 0.0 2.7 ! assign ( resid 24 and name HG+ ) ( resid 24 and name HN ) 1.8 0.0 2.5 ! assign ( resid 24 and name HG+ ) ( resid 25 and name HN ) 1.8 0.0 2.5 ! assign ( resid 24 and name HN ) ( resid 23 and name HN ) 1.8 0.0 1.5 ! assign ( resid 25 and name H+ ) ( resid 25 and name HA ) 1.8 0.0 2.5 ! assign ( resid 25 and name H+ ) ( resid 25 and name HB1 ) 1.8 0.0 2.8 ! assign ( resid 25 and name H+ ) ( resid 25 and name HB2 ) 1.8 0.0 2.8 ! assign ( resid 25 and name H+ ) ( resid 25 and name HD+ ) 3.0 0.0 2.2 ! assign ( resid 25 and name H+ ) ( resid 25 and name HE ) 1.8 0.0 2.1 ! assign ( resid 25 and name H+ ) ( resid 25 and name HN ) 1.8 0.0 2.5 ! assign ( resid 25 and name HA ) ( resid 25 and name HN ) 1.8 0.0 1.5 ! assign ( resid 25 and name HB1 ) ( resid 25 and name HN ) 1.8 0.0 2.1 ! assign ( resid 25 and name HB2 ) ( resid 25 and name HN ) 1.8 0.0 2.1 ! assign ( resid 25 and name HB1 ) ( resid 25 and name HA ) 1.8 0.0 1.5 ! assign ( resid 25 and name HB1 ) ( resid 25 and name HD+ ) 1.8 0.0 2.1 ! assign ( resid 25 and name HB2 ) ( resid 25 and name HA ) 1.8 0.0 1.5 ! assign ( resid 25 and name HB2 ) ( resid 25 and name HD+ ) 1.8 0.0 2.1 ! assign ( resid 25 and name HG+ ) ( resid 25 and name HA ) 1.8 0.0 2.1 ! assign ( resid 25 and name HG+ ) ( resid 25 and name HD+ ) 1.8 0.0 2.7 ! assign ( resid 25 and name HG+ ) ( resid 25 and name HN ) 1.8 0.0 2.5 ! assign ( resid 25 and name HN ) ( resid 24 and name HN ) 1.8 0.0 1.5 ! assign ( resid 3 and name HA ) ( resid 3 and name HD2+) 1.8 0.0 2.5 ! assign ( resid 3 and name HN ) ( resid 5 and name HN ) 3.0 0.0 1.0 ! assign ( resid 3 and name HN ) ( resid 2 and name HB1 ) 3.0 0.0 1.0 ! assign ( resid 3 and name HN ) ( resid 2 and name HB2 ) 1.8 0.0 1.5 ! assign ( resid 3 and name HN ) ( resid 2 and name HG+ ) 1.8 0.0 2.5 ! assign ( resid 3 and name HB+ ) ( resid 2 and name HA ) 3.5 0.0 2.5 ! assign ( resid 3 and name HB+ ) ( resid 3 and name HA ) 1.8 0.0 2.5 ! assign ( resid 3 and name HB+ ) ( resid 3 and name HN ) 1.8 0.0 2.5 ! assign ( resid 3 and name HB+ ) ( resid 4 and name HN ) 1.8 0.0 2.5 ! assign ( resid 3 and name HB+ ) ( resid 6 and name HN ) 3.5 0.0 2.5 ! assign ( resid 3 and name HB+ ) ( resid 6 and name HD+) 3.5 0.0 4.5 ! assign ( resid 3 and name HG ) ( resid 3 and name HA ) 1.8 0.0 1.5 ! assign ( resid 3 and name HG ) ( resid 3 and name HN ) 1.8 0.0 1.5 ! assign ( resid 3 and name HG ) ( resid 6 and name HD+) 3.5 0.0 3.5 ! assign ( resid 4 and name HA ) ( resid 7 and name HB1 ) 1.8 0.0 1.5 ! assign ( resid 4 and name HA ) ( resid 7 and name HB2 ) 1.8 0.0 1.5 ! assign ( resid 4 and name HN ) ( resid 1 and name HB+ ) 3.0 0.0 2.0 ! assign ( resid 5 and name HA ) ( resid 7 and name HN ) 3.5 0.0 1.5 ! assign ( resid 5 and name HA ) ( resid 9 and name HN ) 3.5 0.0 1.5 ! assign ( resid 5 and name HN ) ( resid 2 and name HB1 ) 4.0 0.0 2.0 ! assign ( resid 5 and name HN ) ( resid 2 and name HB2 ) 4.0 0.0 2.0 ! assign ( resid 6 and name HA ) ( resid 9 and name HB+ ) 1.8 0.0 2.5 ! assign ( resid 6 and name HA ) ( resid 9 and name HG+ ) 1.8 0.0 2.5 ! assign ( resid 6 and name HN ) ( resid 4 and name HB ) 4.0 0.0 2.0 ! assign ( resid 6 and name HN ) ( resid 4 and name HG++) 3.0 0.0 3.4 ! assign ( resid 6 and name HB+ ) ( resid 7 and name HN ) 1.8 0.0 2.5 ! assign ( resid 7 and name HA ) ( resid 7 and name HD+ ) 1.8 0.0 2.5 ! assign ( resid 8 and name HA ) ( resid 9 and name HN ) 1.8 0.0 2.2 ! assign ( resid 9 and name HG+ ) ( resid 10 and name HA ) 3.5 0.0 2.5 ! assign ( resid 9 and name HA ) ( resid 9 and name HN ) 1.8 0.0 1.5 ! Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H MET 1 1H MET 1 -14.890 4.137 8.039 2 2H MET 1 3H MET 1 -13.658 5.291 7.874 3 3H MET 1 2H MET 1 -15.156 5.533 7.108 4 HA MET 1 HA MET 1 -14.778 3.880 5.532 5 1HB MET 1 2HB MET 1 -11.968 4.848 5.852 6 2HB MET 1 1HB MET 1 -12.951 4.728 4.395 7 1HG MET 1 2HG MET 1 -14.204 6.674 4.950 8 2HG MET 1 1HG MET 1 -13.612 6.675 6.611 9 1HE MET 1 3HE MET 1 -11.304 5.608 3.809 10 2HE MET 1 2HE MET 1 -12.367 6.666 2.886 11 3HE MET 1 1HE MET 1 -10.676 7.108 3.113 12 HA PRO 2 HA PRO 2 -12.886 0.478 7.849 13 1HB PRO 2 2HB PRO 2 -14.753 -1.359 7.038 14 2HB PRO 2 1HB PRO 2 -14.984 -0.275 8.420 15 1HG PRO 2 2HG PRO 2 -16.253 -0.167 5.736 16 2HG PRO 2 1HG PRO 2 -16.818 0.511 7.272 17 1HD PRO 2 2HD PRO 2 -15.530 1.923 5.143 18 2HD PRO 2 1HD PRO 2 -15.944 2.567 6.744 19 H LEU 3 HN LEU 3 -14.511 -0.491 4.830 20 HA LEU 3 HA LEU 3 -12.339 -2.183 4.013 21 1HB LEU 3 2HB LEU 3 -14.869 -1.174 2.788 22 2HB LEU 3 1HB LEU 3 -13.657 -1.895 1.728 23 HG LEU 3 HG LEU 3 -13.833 -3.580 3.993 24 1HD1 LEU 3 2HD1 LEU 3 -16.527 -2.709 2.915 25 2HD1 LEU 3 1HD1 LEU 3 -16.279 -4.200 3.823 26 3HD1 LEU 3 3HD1 LEU 3 -15.973 -2.641 4.588 27 1HD2 LEU 3 3HD2 LEU 3 -14.202 -3.656 1.095 28 2HD2 LEU 3 2HD2 LEU 3 -13.511 -4.874 2.166 29 3HD2 LEU 3 1HD2 LEU 3 -15.257 -4.797 1.930 30 H VAL 4 HN VAL 4 -13.159 1.180 3.372 31 HA VAL 4 HA VAL 4 -11.371 1.537 1.147 32 HB VAL 4 HB VAL 4 -12.071 3.702 3.128 33 1HG1 VAL 4 3HG1 VAL 4 -10.905 3.533 0.484 34 2HG1 VAL 4 2HG1 VAL 4 -12.379 4.500 0.443 35 3HG1 VAL 4 1HG1 VAL 4 -11.066 4.940 1.536 36 1HG2 VAL 4 2HG2 VAL 4 -13.920 1.989 1.811 37 2HG2 VAL 4 1HG2 VAL 4 -14.272 3.475 2.694 38 3HG2 VAL 4 3HG2 VAL 4 -13.955 3.533 0.960 39 H ASP 5 HN ASP 5 -10.849 1.164 4.528 40 HA ASP 5 HA ASP 5 -8.300 2.584 4.606 41 1HB ASP 5 2HB ASP 5 -9.496 2.358 6.685 42 2HB ASP 5 1HB ASP 5 -9.618 0.609 6.488 43 H PHE 6 HN PHE 6 -9.324 -0.814 4.347 44 HA PHE 6 HA PHE 6 -6.564 -1.763 4.150 45 1HB PHE 6 2HB PHE 6 -8.817 -2.987 4.939 46 2HB PHE 6 1HB PHE 6 -8.850 -3.448 3.237 47 HD1 PHE 6 HD1 PHE 6 -6.114 -2.998 5.773 48 HD2 PHE 6 HD2 PHE 6 -8.004 -5.591 2.917 49 HE1 PHE 6 HE1 PHE 6 -4.396 -4.731 6.209 50 HE2 PHE 6 HE2 PHE 6 -6.285 -7.324 3.354 51 HZ PHE 6 HZ PHE 6 -4.482 -6.894 5.000 52 H PHE 7 HN PHE 7 -8.976 -0.567 1.985 53 HA PHE 7 HA PHE 7 -8.132 -1.891 -0.413 54 1HB PHE 7 2HB PHE 7 -10.009 0.144 0.316 55 2HB PHE 7 1HB PHE 7 -9.043 0.743 -1.035 56 HD1 PHE 7 HD1 PHE 7 -8.625 -1.009 -2.980 57 HD2 PHE 7 HD2 PHE 7 -11.832 -1.236 -0.132 58 HE1 PHE 7 HE1 PHE 7 -9.899 -2.467 -4.531 59 HE2 PHE 7 HE2 PHE 7 -13.106 -2.692 -1.683 60 HZ PHE 7 HZ PHE 7 -12.141 -3.308 -3.882 61 H CYS 8 HN CYS 8 -7.375 1.429 0.742 62 HA CYS 8 HA CYS 8 -5.342 1.864 -1.246 63 1HB CYS 8 2HB CYS 8 -6.604 3.422 0.672 64 2HB CYS 8 1HB CYS 8 -4.948 3.312 1.271 65 HG CYS 8 HG CYS 8 -5.717 4.457 -1.536 66 H GLU 9 HN GLU 9 -5.348 0.294 1.879 67 HA GLU 9 HA GLU 9 -2.694 0.367 2.672 68 1HB GLU 9 2HB GLU 9 -4.871 -1.166 3.342 69 2HB GLU 9 1HB GLU 9 -3.803 -2.366 2.613 70 1HG GLU 9 2HG GLU 9 -2.927 -2.427 4.724 71 2HG GLU 9 1HG GLU 9 -2.010 -1.043 4.129 72 H THR 10 HN THR 10 -4.043 -2.052 0.402 73 HA THR 10 HA THR 10 -1.484 -1.955 -1.098 74 HB THR 10 HB THR 10 -1.253 -3.810 0.527 75 HG1 THR 10 HG1 THR 10 -0.925 -5.453 -1.076 76 1HG2 THR 10 2HG2 THR 10 -3.977 -4.144 0.062 77 2HG2 THR 10 1HG2 THR 10 -3.239 -5.543 -0.718 78 3HG2 THR 10 3HG2 THR 10 -2.942 -5.228 0.992 79 H CYS 11 HN CYS 11 -2.776 -0.927 -2.759 80 HA CYS 11 HA CYS 11 -4.325 -2.882 -4.357 81 1HB CYS 11 2HB CYS 11 -5.402 -0.450 -3.064 82 2HB CYS 11 1HB CYS 11 -5.972 -0.849 -4.676 83 HG CYS 11 HG CYS 11 -6.779 -2.303 -2.158 84 H SER 12 HN SER 12 -4.830 0.448 -5.064 85 HA SER 12 HA SER 12 -3.593 0.168 -7.657 86 1HB SER 12 2HB SER 12 -4.901 2.463 -6.204 87 2HB SER 12 1HB SER 12 -4.225 2.629 -7.821 88 HG SER 12 HG SER 12 -6.587 1.663 -7.122 89 H LYS 13 HN LYS 13 -1.844 0.278 -5.041 90 HA LYS 13 HA LYS 13 -0.156 2.512 -6.098 91 1HB LYS 13 2HB LYS 13 0.596 3.058 -3.984 92 2HB LYS 13 1HB LYS 13 -1.093 2.688 -3.716 93 1HG LYS 13 2HG LYS 13 1.232 0.820 -3.185 94 2HG LYS 13 1HG LYS 13 0.357 1.735 -1.974 95 1HD LYS 13 2HD LYS 13 -0.868 -0.163 -1.802 96 2HD LYS 13 1HD LYS 13 -1.695 0.489 -3.220 97 1HE LYS 13 2HE LYS 13 -0.969 -1.228 -4.454 98 2HE LYS 13 1HE LYS 13 0.694 -0.787 -4.084 99 1HZ LYS 13 2HZ LYS 13 0.198 -1.967 -1.858 100 2HZ LYS 13 1HZ LYS 13 -1.039 -2.733 -2.736 101 3HZ LYS 13 3HZ LYS 13 0.572 -2.893 -3.231 102 HA PRO 14 HA PRO 14 2.333 -1.500 -6.498 103 1HB PRO 14 2HB PRO 14 2.145 -1.718 -9.232 104 2HB PRO 14 1HB PRO 14 1.057 -2.552 -8.107 105 1HG PRO 14 2HG PRO 14 0.546 -0.105 -9.759 106 2HG PRO 14 1HG PRO 14 -0.584 -1.374 -9.252 107 1HD PRO 14 2HD PRO 14 -0.410 1.136 -8.045 108 2HD PRO 14 1HD PRO 14 -1.074 -0.318 -7.268 109 H TRP 15 HN TRP 15 2.261 1.714 -7.403 110 HA TRP 15 HA TRP 15 4.869 1.639 -8.818 111 1HB TRP 15 2HB TRP 15 4.141 4.322 -8.329 112 2HB TRP 15 1HB TRP 15 4.045 3.464 -9.857 113 HD1 TRP 15 HD1 TRP 15 1.924 4.806 -7.036 114 HE1 TRP 15 HE1 TRP 15 -0.569 4.456 -7.622 115 HE3 TRP 15 HE3 TRP 15 2.421 1.820 -11.110 116 HZ2 TRP 15 HZ2 TRP 15 -2.143 3.070 -9.587 117 HZ3 TRP 15 HZ3 TRP 15 0.424 0.986 -12.335 118 HH2 TRP 15 HH2 TRP 15 -1.856 1.608 -11.576 119 H LEU 16 HN LEU 16 3.410 2.351 -5.754 120 HA LEU 16 HA LEU 16 5.655 3.812 -4.640 121 1HB LEU 16 2HB LEU 16 3.612 2.266 -3.064 122 2HB LEU 16 1HB LEU 16 4.474 3.717 -2.591 123 HG LEU 16 HG LEU 16 2.296 3.481 -4.670 124 1HD1 LEU 16 3HD1 LEU 16 2.573 5.064 -2.095 125 2HD1 LEU 16 2HD1 LEU 16 1.204 5.166 -3.202 126 3HD1 LEU 16 1HD1 LEU 16 1.535 3.661 -2.344 127 1HD2 LEU 16 2HD2 LEU 16 4.491 5.421 -4.351 128 2HD2 LEU 16 1HD2 LEU 16 3.452 5.118 -5.744 129 3HD2 LEU 16 3HD2 LEU 16 2.889 6.155 -4.433 130 H VAL 17 HN VAL 17 4.790 0.493 -5.018 131 HA VAL 17 HA VAL 17 6.325 -0.674 -2.962 132 HB VAL 17 HB VAL 17 4.776 -1.990 -4.343 133 1HG1 VAL 17 2HG1 VAL 17 6.156 -0.712 -6.463 134 2HG1 VAL 17 1HG1 VAL 17 6.474 -2.439 -6.626 135 3HG1 VAL 17 3HG1 VAL 17 4.812 -1.848 -6.587 136 1HG2 VAL 17 2HG2 VAL 17 7.240 -2.808 -3.414 137 2HG2 VAL 17 1HG2 VAL 17 5.990 -3.887 -4.033 138 3HG2 VAL 17 3HG2 VAL 17 7.285 -3.335 -5.096 139 H GLY 18 HN GLY 18 7.324 1.054 -5.716 140 1HA GLY 18 2HA GLY 18 9.882 -0.171 -6.160 141 2HA GLY 18 1HA GLY 18 9.448 1.474 -6.633 142 H TRP 19 HN TRP 19 8.995 2.775 -4.258 143 HA TRP 19 HA TRP 19 11.701 2.670 -3.119 144 1HB TRP 19 2HB TRP 19 10.888 4.657 -1.733 145 2HB TRP 19 1HB TRP 19 11.067 4.896 -3.460 146 HD1 TRP 19 HD1 TRP 19 9.104 5.960 -4.629 147 HE1 TRP 19 HE1 TRP 19 6.645 6.437 -4.020 148 HE3 TRP 19 HE3 TRP 19 8.783 3.411 -0.225 149 HZ2 TRP 19 HZ2 TRP 19 4.791 5.821 -1.935 150 HZ3 TRP 19 HZ3 TRP 19 6.661 3.357 1.040 151 HH2 TRP 19 HH2 TRP 19 4.666 4.567 0.202 152 H TRP 20 HN TRP 20 9.410 0.665 -2.627 153 HA TRP 20 HA TRP 20 9.197 0.788 0.326 154 1HB TRP 20 2HB TRP 20 8.015 -0.892 -1.847 155 2HB TRP 20 1HB TRP 20 8.177 -1.613 -0.249 156 HD1 TRP 20 HD1 TRP 20 7.690 1.720 0.658 157 HE1 TRP 20 HE1 TRP 20 5.212 2.322 1.004 158 HE3 TRP 20 HE3 TRP 20 5.518 -2.166 -1.696 159 HZ2 TRP 20 HZ2 TRP 20 2.626 1.280 0.369 160 HZ3 TRP 20 HZ3 TRP 20 3.048 -2.383 -1.836 161 HH2 TRP 20 HH2 TRP 20 1.596 -0.655 -0.802 162 H ASP 21 HN ASP 21 10.757 -0.988 -2.269 163 HA ASP 21 HA ASP 21 11.892 -3.161 -0.975 164 1HB ASP 21 2HB ASP 21 12.374 -2.969 -3.272 165 2HB ASP 21 1HB ASP 21 12.956 -1.313 -3.109 166 H GLN 22 HN GLN 22 13.285 0.142 -1.072 167 HA GLN 22 HA GLN 22 15.465 -0.467 0.688 168 1HB GLN 22 2HB GLN 22 15.787 1.923 0.836 169 2HB GLN 22 1HB GLN 22 15.302 1.549 -0.818 170 1HG GLN 22 2HG GLN 22 13.039 2.252 -0.398 171 2HG GLN 22 1HG GLN 22 13.346 2.392 1.334 172 1HE2 GLN 22 2HE2 GLN 22 13.700 5.750 -0.490 173 2HE2 GLN 22 1HE2 GLN 22 12.505 4.539 -0.623 174 H PHE 23 HN PHE 23 12.130 0.504 1.269 175 HA PHE 23 HA PHE 23 12.338 1.305 3.978 176 1HB PHE 23 2HB PHE 23 10.239 1.656 2.911 177 2HB PHE 23 1HB PHE 23 10.115 -0.036 2.430 178 HD1 PHE 23 HD1 PHE 23 9.595 -1.789 4.078 179 HD2 PHE 23 HD2 PHE 23 9.700 2.361 5.180 180 HE1 PHE 23 HE1 PHE 23 8.433 -2.327 6.200 181 HE2 PHE 23 HE2 PHE 23 8.536 1.825 7.302 182 HZ PHE 23 HZ PHE 23 7.900 -0.517 7.813 183 H LYS 24 HN LYS 24 12.932 -1.786 2.628 184 HA LYS 24 HA LYS 24 12.015 -3.577 4.536 185 1HB LYS 24 2HB LYS 24 14.145 -4.895 4.054 186 2HB LYS 24 1HB LYS 24 13.145 -4.481 2.662 187 1HG LYS 24 2HG LYS 24 14.985 -3.542 1.761 188 2HG LYS 24 1HG LYS 24 14.832 -2.277 2.984 189 1HD LYS 24 2HD LYS 24 16.888 -2.970 3.642 190 2HD LYS 24 1HD LYS 24 16.004 -4.279 4.426 191 1HE LYS 24 2HE LYS 24 17.782 -5.254 3.088 192 2HE LYS 24 1HE LYS 24 16.241 -5.615 2.312 193 1HZ LYS 24 2HZ LYS 24 17.360 -3.117 1.465 194 2HZ LYS 24 1HZ LYS 24 18.378 -4.433 1.124 195 3HZ LYS 24 3HZ LYS 24 16.788 -4.418 0.535 196 H ARG 25 HN ARG 25 14.293 -1.070 5.058 197 HA ARG 25 HA ARG 25 15.150 -2.331 7.618 198 1HB ARG 25 2HB ARG 25 16.234 0.298 6.659 199 2HB ARG 25 1HB ARG 25 17.028 -0.951 7.614 200 1HG ARG 25 2HG ARG 25 17.791 -2.019 5.774 201 2HG ARG 25 1HG ARG 25 16.241 -1.884 4.950 202 1HD ARG 25 2HD ARG 25 18.367 0.259 5.164 203 2HD ARG 25 1HD ARG 25 17.874 -0.597 3.704 204 HE ARG 25 HE ARG 25 15.628 0.751 4.924 205 1HH1 ARG 25 1HH2 ARG 25 18.484 1.159 3.027 206 2HH1 ARG 25 2HH2 ARG 25 17.899 2.572 2.215 207 1HH2 ARG 25 1HH1 ARG 25 14.853 2.591 3.870 208 2HH2 ARG 25 2HH1 ARG 25 15.844 3.379 2.688 209 1HN NH2 26 1H ARG 25 14.525 1.088 6.677 210 2HN NH2 26 2H ARG 25 13.516 1.427 8.010 No H/Q in entry = 210 Start of MODEL 2 1 1H MET 1 3H MET 1 -0.709 -10.147 11.223 2 2H MET 1 2H MET 1 -1.597 -10.341 12.658 3 3H MET 1 1H MET 1 -0.143 -11.191 12.433 4 HA MET 1 HA MET 1 -1.554 -12.856 11.892 5 1HB MET 1 2HB MET 1 -3.395 -10.573 11.268 6 2HB MET 1 1HB MET 1 -3.741 -12.158 10.573 7 1HG MET 1 2HG MET 1 -3.305 -12.981 13.051 8 2HG MET 1 1HG MET 1 -3.714 -11.312 13.448 9 1HE MET 1 3HE MET 1 -4.502 -14.453 13.331 10 2HE MET 1 2HE MET 1 -6.034 -14.165 14.151 11 3HE MET 1 1HE MET 1 -6.028 -14.834 12.521 12 HA PRO 2 HA PRO 2 -0.083 -13.283 7.781 13 1HB PRO 2 2HB PRO 2 -1.417 -15.579 7.079 14 2HB PRO 2 1HB PRO 2 -0.029 -15.549 8.178 15 1HG PRO 2 2HG PRO 2 -2.919 -15.913 8.817 16 2HG PRO 2 1HG PRO 2 -1.494 -16.483 9.702 17 1HD PRO 2 2HD PRO 2 -3.077 -14.240 10.385 18 2HD PRO 2 1HD PRO 2 -1.474 -14.624 11.044 19 H LEU 3 HN LEU 3 -3.603 -13.684 8.163 20 HA LEU 3 HA LEU 3 -4.262 -13.247 5.412 21 1HB LEU 3 2HB LEU 3 -5.709 -13.285 8.005 22 2HB LEU 3 1HB LEU 3 -6.482 -12.389 6.698 23 HG LEU 3 HG LEU 3 -5.370 -15.035 5.957 24 1HD1 LEU 3 3HD1 LEU 3 -6.640 -15.064 8.326 25 2HD1 LEU 3 2HD1 LEU 3 -8.049 -15.096 7.264 26 3HD1 LEU 3 1HD1 LEU 3 -6.826 -16.362 7.145 27 1HD2 LEU 3 1HD2 LEU 3 -7.085 -13.129 4.871 28 2HD2 LEU 3 3HD2 LEU 3 -6.844 -14.767 4.265 29 3HD2 LEU 3 2HD2 LEU 3 -8.168 -14.425 5.379 30 H VAL 4 HN VAL 4 -3.335 -11.118 7.975 31 HA VAL 4 HA VAL 4 -4.452 -8.714 6.730 32 HB VAL 4 HB VAL 4 -2.282 -8.800 8.834 33 1HG1 VAL 4 2HG1 VAL 4 -3.774 -6.754 7.533 34 2HG1 VAL 4 1HG1 VAL 4 -4.338 -6.832 9.203 35 3HG1 VAL 4 3HG1 VAL 4 -2.627 -6.578 8.860 36 1HG2 VAL 4 1HG2 VAL 4 -5.285 -9.040 9.229 37 2HG2 VAL 4 3HG2 VAL 4 -4.104 -10.314 9.536 38 3HG2 VAL 4 2HG2 VAL 4 -4.095 -8.849 10.517 39 H ASP 5 HN ASP 5 -1.575 -10.616 6.491 40 HA ASP 5 HA ASP 5 0.189 -8.568 5.481 41 1HB ASP 5 2HB ASP 5 0.918 -10.831 6.329 42 2HB ASP 5 1HB ASP 5 0.257 -11.534 4.853 43 H PHE 6 HN PHE 6 -2.284 -10.604 4.048 44 HA PHE 6 HA PHE 6 -1.533 -10.023 1.295 45 1HB PHE 6 2HB PHE 6 -3.153 -11.892 2.488 46 2HB PHE 6 1HB PHE 6 -4.337 -10.766 1.822 47 HD1 PHE 6 HD1 PHE 6 -4.274 -10.193 -0.624 48 HD2 PHE 6 HD2 PHE 6 -1.848 -13.307 1.070 49 HE1 PHE 6 HE1 PHE 6 -3.887 -11.125 -2.889 50 HE2 PHE 6 HE2 PHE 6 -1.461 -14.238 -1.195 51 HZ PHE 6 HZ PHE 6 -2.482 -13.148 -3.176 52 H PHE 7 HN PHE 7 -3.414 -8.444 3.751 53 HA PHE 7 HA PHE 7 -4.937 -6.782 1.895 54 1HB PHE 7 2HB PHE 7 -5.589 -7.405 4.308 55 2HB PHE 7 1HB PHE 7 -4.427 -6.178 4.812 56 HD1 PHE 7 HD2 PHE 7 -4.752 -3.800 4.185 57 HD2 PHE 7 HD1 PHE 7 -7.686 -6.803 3.273 58 HE1 PHE 7 HE2 PHE 7 -6.432 -2.028 3.754 59 HE2 PHE 7 HE1 PHE 7 -9.366 -5.031 2.841 60 HZ PHE 7 HZ PHE 7 -8.739 -2.643 3.082 61 H CYS 8 HN CYS 8 -1.778 -6.724 3.266 62 HA CYS 8 HA CYS 8 -1.441 -3.819 2.884 63 1HB CYS 8 2HB CYS 8 -0.105 -5.866 4.373 64 2HB CYS 8 1HB CYS 8 1.062 -5.144 3.265 65 HG CYS 8 HG CYS 8 1.011 -3.638 5.395 66 H GLU 9 HN GLU 9 -0.924 -6.773 1.129 67 HA GLU 9 HA GLU 9 0.971 -5.554 -0.760 68 1HB GLU 9 2HB GLU 9 -0.439 -8.023 -1.574 69 2HB GLU 9 1HB GLU 9 1.287 -7.669 -1.562 70 1HG GLU 9 2HG GLU 9 1.057 -7.799 1.028 71 2HG GLU 9 1HG GLU 9 -0.450 -8.650 0.688 72 H THR 10 HN THR 10 -2.449 -5.892 -0.377 73 HA THR 10 HA THR 10 -2.877 -5.035 -3.190 74 HB THR 10 HB THR 10 -5.362 -5.496 -2.068 75 HG1 THR 10 HG1 THR 10 -4.457 -6.411 -0.240 76 1HG2 THR 10 1HG2 THR 10 -3.993 -6.274 -4.224 77 2HG2 THR 10 3HG2 THR 10 -3.890 -7.767 -3.293 78 3HG2 THR 10 2HG2 THR 10 -5.468 -7.094 -3.709 79 H CYS 11 HN CYS 11 -1.901 -3.316 -1.101 80 HA CYS 11 HA CYS 11 -3.950 -1.642 -0.026 81 1HB CYS 11 2HB CYS 11 -1.026 -1.236 -0.621 82 2HB CYS 11 1HB CYS 11 -2.020 0.076 0.005 83 HG CYS 11 HG CYS 11 -2.629 -1.684 2.018 84 H SER 12 HN SER 12 -1.960 0.429 -1.804 85 HA SER 12 HA SER 12 -3.688 0.530 -4.182 86 1HB SER 12 2HB SER 12 -3.685 2.673 -2.054 87 2HB SER 12 1HB SER 12 -4.157 3.008 -3.718 88 HG SER 12 HG SER 12 -5.278 1.002 -2.042 89 H LYS 13 HN LYS 13 -0.680 0.551 -3.092 90 HA LYS 13 HA LYS 13 0.205 2.569 -5.112 91 1HB LYS 13 2HB LYS 13 1.526 1.905 -2.466 92 2HB LYS 13 1HB LYS 13 2.234 2.921 -3.714 93 1HG LYS 13 2HG LYS 13 1.137 4.682 -2.888 94 2HG LYS 13 1HG LYS 13 -0.389 3.887 -3.270 95 1HD LYS 13 2HD LYS 13 1.196 3.686 -0.696 96 2HD LYS 13 1HD LYS 13 -0.420 4.360 -0.908 97 1HE LYS 13 2HE LYS 13 -1.110 2.038 -1.740 98 2HE LYS 13 1HE LYS 13 0.424 1.462 -1.094 99 1HZ LYS 13 3HZ LYS 13 -0.707 3.043 0.871 100 2HZ LYS 13 2HZ LYS 13 -1.969 2.069 0.284 101 3HZ LYS 13 1HZ LYS 13 -0.546 1.355 0.877 102 HA PRO 14 HA PRO 14 1.933 -1.592 -6.011 103 1HB PRO 14 2HB PRO 14 0.935 -1.750 -8.577 104 2HB PRO 14 1HB PRO 14 0.072 -2.355 -7.153 105 1HG PRO 14 2HG PRO 14 -0.449 0.102 -8.754 106 2HG PRO 14 1HG PRO 14 -1.570 -0.850 -7.769 107 1HD PRO 14 2HD PRO 14 -0.372 1.607 -7.024 108 2HD PRO 14 1HD PRO 14 -1.233 0.492 -5.942 109 H TRP 15 HN TRP 15 2.046 1.587 -7.178 110 HA TRP 15 HA TRP 15 4.322 1.017 -9.010 111 1HB TRP 15 2HB TRP 15 3.797 3.795 -8.964 112 2HB TRP 15 1HB TRP 15 3.429 2.666 -10.257 113 HD1 TRP 15 HD1 TRP 15 1.821 4.654 -7.469 114 HE1 TRP 15 HE1 TRP 15 -0.743 4.373 -7.617 115 HE3 TRP 15 HE3 TRP 15 1.571 0.959 -10.932 116 HZ2 TRP 15 HZ2 TRP 15 -2.652 2.769 -9.044 117 HZ3 TRP 15 HZ3 TRP 15 -0.620 0.056 -11.689 118 HH2 TRP 15 HH2 TRP 15 -2.731 0.959 -10.744 119 H LEU 16 HN LEU 16 3.417 2.618 -6.004 120 HA LEU 16 HA LEU 16 5.937 3.980 -5.633 121 1HB LEU 16 2HB LEU 16 4.023 3.093 -3.478 122 2HB LEU 16 1HB LEU 16 5.235 4.352 -3.372 123 HG LEU 16 HG LEU 16 2.668 4.381 -4.950 124 1HD1 LEU 16 2HD1 LEU 16 3.062 5.229 -2.483 125 2HD1 LEU 16 1HD1 LEU 16 3.813 6.606 -3.289 126 3HD1 LEU 16 3HD1 LEU 16 2.124 6.210 -3.608 127 1HD2 LEU 16 1HD2 LEU 16 5.092 6.182 -5.260 128 2HD2 LEU 16 3HD2 LEU 16 4.418 5.114 -6.491 129 3HD2 LEU 16 2HD2 LEU 16 3.504 6.520 -5.947 130 H VAL 17 HN VAL 17 5.197 0.734 -5.657 131 HA VAL 17 HA VAL 17 6.506 -0.324 -3.426 132 HB VAL 17 HB VAL 17 5.322 -1.810 -4.891 133 1HG1 VAL 17 1HG1 VAL 17 7.257 -0.785 -6.978 134 2HG1 VAL 17 3HG1 VAL 17 6.285 -2.238 -7.218 135 3HG1 VAL 17 2HG1 VAL 17 5.496 -0.676 -6.988 136 1HG2 VAL 17 1HG2 VAL 17 7.784 -2.395 -3.893 137 2HG2 VAL 17 3HG2 VAL 17 6.782 -3.567 -4.748 138 3HG2 VAL 17 2HG2 VAL 17 8.058 -2.706 -5.607 139 H GLY 18 HN GLY 18 7.847 1.476 -5.985 140 1HA GLY 18 2HA GLY 18 10.441 0.431 -6.235 141 2HA GLY 18 1HA GLY 18 10.050 2.141 -6.421 142 H TRP 19 HN TRP 19 9.817 3.362 -4.206 143 HA TRP 19 HA TRP 19 12.241 2.799 -2.761 144 1HB TRP 19 2HB TRP 19 11.233 4.534 -1.084 145 2HB TRP 19 1HB TRP 19 11.811 5.053 -2.657 146 HD1 TRP 19 HD1 TRP 19 10.171 6.307 -4.143 147 HE1 TRP 19 HE1 TRP 19 7.677 6.928 -3.963 148 HE3 TRP 19 HE3 TRP 19 8.839 3.439 -0.138 149 HZ2 TRP 19 HZ2 TRP 19 5.418 6.295 -2.331 150 HZ3 TRP 19 HZ3 TRP 19 6.510 3.456 0.695 151 HH2 TRP 19 HH2 TRP 19 4.799 4.885 -0.386 152 H TRP 20 HN TRP 20 9.334 1.222 -2.607 153 HA TRP 20 HA TRP 20 9.073 0.817 0.242 154 1HB TRP 20 2HB TRP 20 8.107 -0.546 -2.221 155 2HB TRP 20 1HB TRP 20 8.152 -1.501 -0.738 156 HD1 TRP 20 HD1 TRP 20 7.592 1.902 0.277 157 HE1 TRP 20 HE1 TRP 20 5.086 2.378 0.653 158 HE3 TRP 20 HE3 TRP 20 5.609 -2.131 -1.980 159 HZ2 TRP 20 HZ2 TRP 20 2.553 1.176 0.079 160 HZ3 TRP 20 HZ3 TRP 20 3.151 -2.493 -2.077 161 HH2 TRP 20 HH2 TRP 20 1.618 -0.834 -1.045 162 H ASP 21 HN ASP 21 11.002 -0.581 -2.319 163 HA ASP 21 HA ASP 21 11.941 -2.943 -1.158 164 1HB ASP 21 2HB ASP 21 12.682 -2.493 -3.355 165 2HB ASP 21 1HB ASP 21 13.272 -0.887 -2.926 166 H GLN 22 HN GLN 22 13.645 0.219 -0.874 167 HA GLN 22 HA GLN 22 15.441 -0.646 1.142 168 1HB GLN 22 2HB GLN 22 15.760 1.734 1.653 169 2HB GLN 22 1HB GLN 22 15.663 1.505 -0.092 170 1HG GLN 22 2HG GLN 22 13.425 2.312 -0.180 171 2HG GLN 22 1HG GLN 22 13.234 2.191 1.569 172 1HE2 GLN 22 2HE2 GLN 22 14.147 5.743 0.363 173 2HE2 GLN 22 1HE2 GLN 22 13.071 4.609 -0.321 174 H PHE 23 HN PHE 23 12.067 0.112 1.313 175 HA PHE 23 HA PHE 23 12.052 0.575 4.200 176 1HB PHE 23 2HB PHE 23 10.323 1.666 2.926 177 2HB PHE 23 1HB PHE 23 9.828 0.140 2.191 178 HD1 PHE 23 HD2 PHE 23 8.641 -1.569 3.492 179 HD2 PHE 23 HD1 PHE 23 9.740 2.200 5.236 180 HE1 PHE 23 HE2 PHE 23 7.130 -2.016 5.406 181 HE2 PHE 23 HE1 PHE 23 8.233 1.752 7.152 182 HZ PHE 23 HZ PHE 23 6.923 -0.354 7.236 183 H LYS 24 HN LYS 24 11.712 -2.231 2.104 184 HA LYS 24 HA LYS 24 10.235 -3.964 3.648 185 1HB LYS 24 2HB LYS 24 11.226 -5.753 2.547 186 2HB LYS 24 1HB LYS 24 11.524 -4.416 1.440 187 1HG LYS 24 2HG LYS 24 13.665 -4.422 3.286 188 2HG LYS 24 1HG LYS 24 13.433 -6.094 2.778 189 1HD LYS 24 2HD LYS 24 13.126 -4.484 0.481 190 2HD LYS 24 1HD LYS 24 14.568 -3.906 1.318 191 1HE LYS 24 2HE LYS 24 15.713 -5.872 1.000 192 2HE LYS 24 1HE LYS 24 14.254 -6.856 1.109 193 1HZ LYS 24 1HZ LYS 24 13.933 -5.304 -1.137 194 2HZ LYS 24 3HZ LYS 24 15.549 -5.815 -1.194 195 3HZ LYS 24 2HZ LYS 24 14.301 -6.962 -1.089 196 H ARG 25 HN ARG 25 13.277 -2.594 4.448 197 HA ARG 25 HA ARG 25 13.370 -4.294 6.902 198 1HB ARG 25 2HB ARG 25 15.848 -2.859 6.390 199 2HB ARG 25 1HB ARG 25 15.596 -4.587 6.619 200 1HG ARG 25 2HG ARG 25 15.219 -4.957 4.314 201 2HG ARG 25 1HG ARG 25 14.918 -3.250 4.001 202 1HD ARG 25 2HD ARG 25 17.596 -4.229 4.984 203 2HD ARG 25 1HD ARG 25 17.197 -4.163 3.268 204 HE ARG 25 HE ARG 25 17.528 -1.828 5.057 205 1HH1 ARG 25 1HH2 ARG 25 17.971 -3.085 1.981 206 2HH1 ARG 25 2HH2 ARG 25 17.565 -1.630 1.136 207 1HH2 ARG 25 1HH1 ARG 25 16.463 0.032 3.971 208 2HH2 ARG 25 2HH1 ARG 25 16.717 0.134 2.261 209 1HN NH2 26 1H ARG 25 14.854 -1.123 6.037 210 2HN NH2 26 2H ARG 25 14.201 -0.290 7.376 No H/Q in entry = 210 Start of MODEL 3 1 1H MET 1 2H MET 1 -5.867 -4.819 -19.685 2 2H MET 1 1H MET 1 -4.560 -3.846 -20.166 3 3H MET 1 3H MET 1 -5.508 -4.628 -21.335 4 HA MET 1 HA MET 1 -3.981 -6.230 -21.324 5 1HB MET 1 2HB MET 1 -3.047 -4.608 -19.041 6 2HB MET 1 1HB MET 1 -2.586 -6.310 -18.967 7 1HG MET 1 2HG MET 1 -1.092 -6.072 -20.643 8 2HG MET 1 1HG MET 1 -2.252 -5.200 -21.647 9 1HE MET 1 2HE MET 1 -0.388 -3.845 -22.619 10 2HE MET 1 1HE MET 1 -1.835 -2.874 -22.363 11 3HE MET 1 3HE MET 1 -0.239 -2.197 -22.013 12 HA PRO 2 HA PRO 2 -6.077 -9.378 -19.098 13 1HB PRO 2 2HB PRO 2 -4.290 -11.430 -19.466 14 2HB PRO 2 1HB PRO 2 -5.358 -10.823 -20.744 15 1HG PRO 2 2HG PRO 2 -2.427 -10.403 -20.391 16 2HG PRO 2 1HG PRO 2 -3.393 -10.379 -21.877 17 1HD PRO 2 2HD PRO 2 -2.451 -8.107 -20.467 18 2HD PRO 2 1HD PRO 2 -3.671 -8.107 -21.760 19 H LEU 3 HN LEU 3 -2.670 -10.180 -18.488 20 HA LEU 3 HA LEU 3 -3.176 -10.761 -15.706 21 1HB LEU 3 2HB LEU 3 -0.813 -10.690 -17.520 22 2HB LEU 3 1HB LEU 3 -0.505 -10.597 -15.785 23 HG LEU 3 HG LEU 3 -2.479 -12.641 -16.605 24 1HD1 LEU 3 2HD1 LEU 3 0.236 -12.509 -17.754 25 2HD1 LEU 3 1HD1 LEU 3 -0.153 -14.045 -16.979 26 3HD1 LEU 3 3HD1 LEU 3 -1.168 -13.434 -18.286 27 1HD2 LEU 3 1HD2 LEU 3 -1.341 -12.108 -14.294 28 2HD2 LEU 3 3HD2 LEU 3 -1.598 -13.788 -14.768 29 3HD2 LEU 3 2HD2 LEU 3 -0.004 -13.054 -14.949 30 H VAL 4 HN VAL 4 -1.558 -8.061 -17.397 31 HA VAL 4 HA VAL 4 -0.670 -6.611 -15.164 32 HB VAL 4 HB VAL 4 -1.980 -5.219 -17.494 33 1HG1 VAL 4 2HG1 VAL 4 -0.863 -4.039 -15.496 34 2HG1 VAL 4 1HG1 VAL 4 0.659 -4.656 -16.138 35 3HG1 VAL 4 3HG1 VAL 4 -0.326 -3.560 -17.107 36 1HG2 VAL 4 1HG2 VAL 4 0.468 -6.964 -17.468 37 2HG2 VAL 4 3HG2 VAL 4 -0.776 -6.814 -18.709 38 3HG2 VAL 4 2HG2 VAL 4 0.428 -5.542 -18.510 39 H ASP 5 HN ASP 5 -3.927 -6.940 -16.468 40 HA ASP 5 HA ASP 5 -5.190 -4.827 -15.052 41 1HB ASP 5 2HB ASP 5 -6.003 -7.064 -16.618 42 2HB ASP 5 1HB ASP 5 -6.922 -7.112 -15.113 43 H PHE 6 HN PHE 6 -4.771 -8.254 -14.100 44 HA PHE 6 HA PHE 6 -5.896 -7.908 -11.479 45 1HB PHE 6 2HB PHE 6 -4.953 -10.056 -12.990 46 2HB PHE 6 1HB PHE 6 -3.838 -9.971 -11.625 47 HD1 PHE 6 HD2 PHE 6 -5.085 -9.412 -9.291 48 HD2 PHE 6 HD1 PHE 6 -6.874 -11.338 -12.688 49 HE1 PHE 6 HE2 PHE 6 -6.810 -10.411 -7.816 50 HE2 PHE 6 HE1 PHE 6 -8.599 -12.338 -11.213 51 HZ PHE 6 HZ PHE 6 -8.567 -11.874 -8.777 52 H PHE 7 HN PHE 7 -2.859 -7.050 -12.846 53 HA PHE 7 HA PHE 7 -1.259 -7.121 -10.449 54 1HB PHE 7 2HB PHE 7 -0.825 -6.543 -13.144 55 2HB PHE 7 1HB PHE 7 -0.541 -5.006 -12.330 56 HD1 PHE 7 HD1 PHE 7 0.454 -5.925 -9.693 57 HD2 PHE 7 HD2 PHE 7 1.342 -7.336 -13.650 58 HE1 PHE 7 HE1 PHE 7 2.656 -6.745 -8.905 59 HE2 PHE 7 HE2 PHE 7 3.544 -8.157 -12.864 60 HZ PHE 7 HZ PHE 7 4.203 -7.862 -10.490 61 H CYS 8 HN CYS 8 -3.245 -4.617 -11.998 62 HA CYS 8 HA CYS 8 -2.783 -2.853 -9.638 63 1HB CYS 8 2HB CYS 8 -2.753 -2.288 -12.337 64 2HB CYS 8 1HB CYS 8 -4.373 -1.779 -11.861 65 HG CYS 8 HG CYS 8 -3.322 -0.163 -10.114 66 H GLU 9 HN GLU 9 -4.913 -5.179 -10.556 67 HA GLU 9 HA GLU 9 -7.405 -3.791 -9.901 68 1HB GLU 9 2HB GLU 9 -7.481 -5.623 -11.499 69 2HB GLU 9 1HB GLU 9 -6.761 -6.722 -10.321 70 1HG GLU 9 2HG GLU 9 -8.805 -7.201 -9.531 71 2HG GLU 9 1HG GLU 9 -9.015 -5.509 -9.082 72 H THR 10 HN THR 10 -5.169 -6.021 -8.274 73 HA THR 10 HA THR 10 -6.848 -5.828 -5.822 74 HB THR 10 HB THR 10 -6.210 -8.101 -6.524 75 HG1 THR 10 HG1 THR 10 -6.202 -7.327 -4.232 76 1HG2 THR 10 3HG2 THR 10 -3.714 -6.809 -7.053 77 2HG2 THR 10 2HG2 THR 10 -3.435 -8.090 -5.874 78 3HG2 THR 10 1HG2 THR 10 -4.186 -8.466 -7.424 79 H CYS 11 HN CYS 11 -5.187 -3.591 -6.755 80 HA CYS 11 HA CYS 11 -3.662 -3.228 -4.254 81 1HB CYS 11 2HB CYS 11 -2.197 -2.450 -6.737 82 2HB CYS 11 1HB CYS 11 -1.569 -2.950 -5.171 83 HG CYS 11 HG CYS 11 -1.269 -4.864 -7.046 84 H SER 12 HN SER 12 -3.021 -0.935 -3.975 85 HA SER 12 HA SER 12 -4.775 0.889 -5.569 86 1HB SER 12 2HB SER 12 -4.088 0.947 -2.622 87 2HB SER 12 1HB SER 12 -4.830 2.305 -3.462 88 HG SER 12 HG SER 12 -5.903 -0.299 -3.635 89 H LYS 13 HN LYS 13 -1.612 0.087 -4.928 90 HA LYS 13 HA LYS 13 -0.609 2.431 -6.263 91 1HB LYS 13 2HB LYS 13 0.543 3.553 -4.530 92 2HB LYS 13 1HB LYS 13 -1.063 3.251 -3.880 93 1HG LYS 13 2HG LYS 13 1.509 1.824 -3.240 94 2HG LYS 13 1HG LYS 13 0.406 2.640 -2.149 95 1HD LYS 13 2HD LYS 13 -0.246 0.115 -3.681 96 2HD LYS 13 1HD LYS 13 0.198 0.182 -1.976 97 1HE LYS 13 2HE LYS 13 -1.896 2.087 -2.510 98 2HE LYS 13 1HE LYS 13 -2.376 0.492 -3.080 99 1HZ LYS 13 1HZ LYS 13 -1.731 -0.405 -0.905 100 2HZ LYS 13 3HZ LYS 13 -1.392 1.167 -0.366 101 3HZ LYS 13 2HZ LYS 13 -2.981 0.739 -0.786 102 HA PRO 14 HA PRO 14 1.901 -1.449 -6.349 103 1HB PRO 14 2HB PRO 14 1.614 -1.799 -9.069 104 2HB PRO 14 1HB PRO 14 0.520 -2.496 -7.861 105 1HG PRO 14 2HG PRO 14 0.082 -0.157 -9.665 106 2HG PRO 14 1HG PRO 14 -1.103 -1.270 -8.962 107 1HD PRO 14 2HD PRO 14 -0.556 1.339 -8.019 108 2HD PRO 14 1HD PRO 14 -1.423 0.077 -7.117 109 H TRP 15 HN TRP 15 2.155 1.713 -7.283 110 HA TRP 15 HA TRP 15 4.674 1.316 -8.818 111 1HB TRP 15 2HB TRP 15 4.230 4.077 -8.471 112 2HB TRP 15 1HB TRP 15 3.983 3.143 -9.936 113 HD1 TRP 15 HD1 TRP 15 2.122 4.827 -7.108 114 HE1 TRP 15 HE1 TRP 15 -0.412 4.708 -7.590 115 HE3 TRP 15 HE3 TRP 15 2.165 1.649 -11.062 116 HZ2 TRP 15 HZ2 TRP 15 -2.189 3.419 -9.440 117 HZ3 TRP 15 HZ3 TRP 15 0.047 0.981 -12.185 118 HH2 TRP 15 HH2 TRP 15 -2.127 1.864 -11.377 119 H LEU 16 HN LEU 16 3.392 2.556 -5.791 120 HA LEU 16 HA LEU 16 5.776 3.829 -4.846 121 1HB LEU 16 2HB LEU 16 3.712 2.457 -3.127 122 2HB LEU 16 1HB LEU 16 4.745 3.806 -2.693 123 HG LEU 16 HG LEU 16 2.533 3.852 -4.760 124 1HD1 LEU 16 3HD1 LEU 16 2.096 3.917 -2.161 125 2HD1 LEU 16 2HD1 LEU 16 2.690 5.572 -2.302 126 3HD1 LEU 16 1HD1 LEU 16 1.271 5.064 -3.217 127 1HD2 LEU 16 1HD2 LEU 16 4.500 5.257 -5.365 128 2HD2 LEU 16 3HD2 LEU 16 3.079 6.232 -4.988 129 3HD2 LEU 16 2HD2 LEU 16 4.376 6.067 -3.803 130 H VAL 17 HN VAL 17 5.026 0.551 -5.314 131 HA VAL 17 HA VAL 17 6.451 -0.632 -3.162 132 HB VAL 17 HB VAL 17 4.989 -1.933 -4.665 133 1HG1 VAL 17 2HG1 VAL 17 7.152 -1.307 -6.691 134 2HG1 VAL 17 1HG1 VAL 17 5.933 -2.560 -6.925 135 3HG1 VAL 17 3HG1 VAL 17 5.446 -0.871 -6.781 136 1HG2 VAL 17 3HG2 VAL 17 7.527 -2.690 -3.689 137 2HG2 VAL 17 2HG2 VAL 17 6.188 -3.758 -4.107 138 3HG2 VAL 17 1HG2 VAL 17 7.416 -3.372 -5.311 139 H GLY 18 HN GLY 18 7.573 1.264 -5.728 140 1HA GLY 18 2HA GLY 18 10.149 0.070 -6.164 141 2HA GLY 18 1HA GLY 18 9.728 1.744 -6.531 142 H TRP 19 HN TRP 19 9.242 2.929 -4.121 143 HA TRP 19 HA TRP 19 11.899 2.697 -2.900 144 1HB TRP 19 2HB TRP 19 11.059 4.584 -1.390 145 2HB TRP 19 1HB TRP 19 11.294 4.945 -3.090 146 HD1 TRP 19 HD1 TRP 19 9.394 6.141 -4.219 147 HE1 TRP 19 HE1 TRP 19 6.916 6.585 -3.676 148 HE3 TRP 19 HE3 TRP 19 8.860 3.211 -0.073 149 HZ2 TRP 19 HZ2 TRP 19 4.967 5.806 -1.742 150 HZ3 TRP 19 HZ3 TRP 19 6.678 3.070 1.087 151 HH2 TRP 19 HH2 TRP 19 4.734 4.370 0.267 152 H TRP 20 HN TRP 20 9.503 0.729 -2.606 153 HA TRP 20 HA TRP 20 9.213 0.621 0.328 154 1HB TRP 20 2HB TRP 20 8.136 -0.884 -2.012 155 2HB TRP 20 1HB TRP 20 8.287 -1.768 -0.498 156 HD1 TRP 20 HD1 TRP 20 7.694 1.509 0.646 157 HE1 TRP 20 HE1 TRP 20 5.201 1.982 1.049 158 HE3 TRP 20 HE3 TRP 20 5.660 -2.341 -1.905 159 HZ2 TRP 20 HZ2 TRP 20 2.652 0.858 0.386 160 HZ3 TRP 20 HZ3 TRP 20 3.201 -2.655 -2.025 161 HH2 TRP 20 HH2 TRP 20 1.691 -1.052 -0.878 162 H ASP 21 HN ASP 21 10.945 -0.924 -2.303 163 HA ASP 21 HA ASP 21 12.052 -3.163 -1.052 164 1HB ASP 21 2HB ASP 21 12.527 -2.834 -3.354 165 2HB ASP 21 1HB ASP 21 13.197 -1.229 -3.076 166 H GLN 22 HN GLN 22 12.984 0.230 -0.722 167 HA GLN 22 HA GLN 22 15.218 -0.501 1.077 168 1HB GLN 22 2HB GLN 22 15.744 1.864 1.095 169 2HB GLN 22 1HB GLN 22 15.421 1.391 -0.573 170 1HG GLN 22 2HG GLN 22 13.062 2.189 -0.286 171 2HG GLN 22 1HG GLN 22 13.501 2.784 1.316 172 1HE2 GLN 22 2HE2 GLN 22 13.965 5.700 -0.884 173 2HE2 GLN 22 1HE2 GLN 22 12.674 4.806 -0.220 174 H PHE 23 HN PHE 23 11.892 0.489 1.245 175 HA PHE 23 HA PHE 23 11.942 1.590 3.900 176 1HB PHE 23 2HB PHE 23 9.990 2.028 2.582 177 2HB PHE 23 1HB PHE 23 9.730 0.307 2.280 178 HD1 PHE 23 HD2 PHE 23 9.674 2.949 4.888 179 HD2 PHE 23 HD1 PHE 23 8.642 -1.098 3.892 180 HE1 PHE 23 HE2 PHE 23 8.346 2.775 6.973 181 HE2 PHE 23 HE1 PHE 23 7.317 -1.275 5.980 182 HZ PHE 23 HZ PHE 23 7.163 0.665 7.519 183 H LYS 24 HN LYS 24 11.598 -1.711 2.656 184 HA LYS 24 HA LYS 24 10.698 -3.169 4.780 185 1HB LYS 24 2HB LYS 24 12.603 -4.859 4.209 186 2HB LYS 24 1HB LYS 24 11.407 -4.481 2.973 187 1HG LYS 24 2HG LYS 24 13.232 -4.067 1.679 188 2HG LYS 24 1HG LYS 24 13.251 -2.517 2.513 189 1HD LYS 24 2HD LYS 24 15.186 -3.007 3.535 190 2HD LYS 24 1HD LYS 24 14.555 -4.550 4.111 191 1HE LYS 24 2HE LYS 24 14.954 -4.823 1.315 192 2HE LYS 24 1HE LYS 24 16.406 -4.059 1.963 193 1HZ LYS 24 3HZ LYS 24 16.287 -5.841 3.747 194 2HZ LYS 24 2HZ LYS 24 15.189 -6.642 2.726 195 3HZ LYS 24 1HZ LYS 24 16.774 -6.333 2.198 196 H ARG 25 HN ARG 25 13.686 -1.424 4.648 197 HA ARG 25 HA ARG 25 14.213 -2.182 7.452 198 1HB ARG 25 2HB ARG 25 16.234 -2.828 6.717 199 2HB ARG 25 1HB ARG 25 15.859 -2.313 5.092 200 1HG ARG 25 2HG ARG 25 16.719 -0.303 7.165 201 2HG ARG 25 1HG ARG 25 17.913 -1.246 6.275 202 1HD ARG 25 2HD ARG 25 17.727 0.238 4.594 203 2HD ARG 25 1HD ARG 25 16.087 -0.355 4.334 204 HE ARG 25 HE ARG 25 15.989 1.533 6.447 205 1HH1 ARG 25 1HH2 ARG 25 18.002 2.691 4.386 206 2HH1 ARG 25 2HH2 ARG 25 16.945 3.706 3.464 207 1HH2 ARG 25 1HH1 ARG 25 14.046 2.262 4.700 208 2HH2 ARG 25 2HH1 ARG 25 14.707 3.464 3.643 209 1HN NH2 26 1H ARG 25 15.192 -0.350 8.719 210 2HN NH2 26 2H ARG 25 14.780 1.250 8.303 No H/Q in entry = 210 Start of MODEL 4 1 1H MET 1 2H MET 1 -16.439 3.300 -9.268 2 2H MET 1 1H MET 1 -15.841 4.579 -10.213 3 3H MET 1 3H MET 1 -17.414 4.000 -10.471 4 HA MET 1 HA MET 1 -16.705 2.484 -11.898 5 1HB MET 1 2HB MET 1 -14.267 4.116 -11.356 6 2HB MET 1 1HB MET 1 -14.053 2.617 -12.261 7 1HG MET 1 2HG MET 1 -16.262 3.653 -13.487 8 2HG MET 1 1HG MET 1 -15.393 5.126 -13.062 9 1HE MET 1 1HE MET 1 -14.307 6.154 -14.275 10 2HE MET 1 3HE MET 1 -12.834 5.715 -15.150 11 3HE MET 1 2HE MET 1 -14.385 5.738 -15.984 12 HA PRO 2 HA PRO 2 -15.380 -1.085 -9.714 13 1HB PRO 2 2HB PRO 2 -14.706 -2.683 -11.843 14 2HB PRO 2 1HB PRO 2 -16.375 -2.304 -11.396 15 1HG PRO 2 2HG PRO 2 -14.763 -1.251 -13.668 16 2HG PRO 2 1HG PRO 2 -16.519 -1.428 -13.528 17 1HD PRO 2 2HD PRO 2 -15.067 0.981 -13.223 18 2HD PRO 2 1HD PRO 2 -16.763 0.718 -12.764 19 H LEU 3 HN LEU 3 -13.222 0.172 -12.202 20 HA LEU 3 HA LEU 3 -10.894 -1.321 -11.520 21 1HB LEU 3 2HB LEU 3 -11.443 1.242 -12.955 22 2HB LEU 3 1HB LEU 3 -9.785 0.926 -12.442 23 HG LEU 3 HG LEU 3 -10.983 -1.444 -13.617 24 1HD1 LEU 3 1HD1 LEU 3 -12.160 0.568 -14.809 25 2HD1 LEU 3 3HD1 LEU 3 -10.589 0.805 -15.577 26 3HD1 LEU 3 2HD1 LEU 3 -11.457 -0.716 -15.794 27 1HD2 LEU 3 2HD2 LEU 3 -8.483 -0.210 -13.350 28 2HD2 LEU 3 1HD2 LEU 3 -8.823 -1.712 -14.211 29 3HD2 LEU 3 3HD2 LEU 3 -8.810 -0.179 -15.083 30 H VAL 4 HN VAL 4 -12.252 1.681 -10.242 31 HA VAL 4 HA VAL 4 -10.036 2.411 -8.588 32 HB VAL 4 HB VAL 4 -12.905 2.879 -7.791 33 1HG1 VAL 4 1HG1 VAL 4 -10.971 3.699 -6.404 34 2HG1 VAL 4 3HG1 VAL 4 -10.471 4.683 -7.778 35 3HG1 VAL 4 2HG1 VAL 4 -12.021 4.987 -6.996 36 1HG2 VAL 4 3HG2 VAL 4 -11.400 4.001 -10.154 37 2HG2 VAL 4 2HG2 VAL 4 -13.046 3.375 -10.099 38 3HG2 VAL 4 1HG2 VAL 4 -12.672 4.932 -9.364 39 H ASP 5 HN ASP 5 -12.722 0.167 -8.166 40 HA ASP 5 HA ASP 5 -12.573 -0.349 -5.410 41 1HB ASP 5 2HB ASP 5 -13.061 -2.236 -7.729 42 2HB ASP 5 1HB ASP 5 -13.235 -2.725 -6.044 43 H PHE 6 HN PHE 6 -10.643 -1.828 -8.026 44 HA PHE 6 HA PHE 6 -8.974 -3.334 -6.198 45 1HB PHE 6 2HB PHE 6 -9.278 -3.039 -9.051 46 2HB PHE 6 1HB PHE 6 -7.573 -2.903 -8.619 47 HD1 PHE 6 HD2 PHE 6 -6.587 -4.699 -7.053 48 HD2 PHE 6 HD1 PHE 6 -10.331 -5.146 -9.112 49 HE1 PHE 6 HE2 PHE 6 -6.470 -7.155 -6.733 50 HE2 PHE 6 HE1 PHE 6 -10.213 -7.602 -8.791 51 HZ PHE 6 HZ PHE 6 -8.283 -8.607 -7.603 52 H PHE 7 HN PHE 7 -8.782 -0.202 -7.786 53 HA PHE 7 HA PHE 7 -6.213 0.649 -7.571 54 1HB PHE 7 2HB PHE 7 -8.257 2.055 -8.128 55 2HB PHE 7 1HB PHE 7 -8.474 2.281 -6.394 56 HD1 PHE 7 HD1 PHE 7 -5.017 1.923 -7.006 57 HD2 PHE 7 HD2 PHE 7 -8.226 4.756 -7.387 58 HE1 PHE 7 HE1 PHE 7 -3.376 3.779 -7.046 59 HE2 PHE 7 HE2 PHE 7 -6.582 6.610 -7.426 60 HZ PHE 7 HZ PHE 7 -4.158 6.123 -7.256 61 H CYS 8 HN CYS 8 -8.346 0.006 -4.842 62 HA CYS 8 HA CYS 8 -5.951 0.236 -3.055 63 1HB CYS 8 2HB CYS 8 -7.934 2.142 -3.072 64 2HB CYS 8 1HB CYS 8 -8.519 1.035 -1.829 65 HG CYS 8 HG CYS 8 -6.649 2.956 -1.044 66 H GLU 9 HN GLU 9 -8.505 -1.667 -4.167 67 HA GLU 9 HA GLU 9 -9.472 -3.004 -1.899 68 1HB GLU 9 2HB GLU 9 -10.284 -3.542 -4.146 69 2HB GLU 9 1HB GLU 9 -8.694 -4.156 -4.596 70 1HG GLU 9 2HG GLU 9 -9.644 -6.147 -4.004 71 2HG GLU 9 1HG GLU 9 -9.106 -5.642 -2.402 72 H THR 10 HN THR 10 -6.482 -3.539 -3.745 73 HA THR 10 HA THR 10 -5.520 -5.333 -1.593 74 HB THR 10 HB THR 10 -4.716 -6.423 -3.410 75 HG1 THR 10 HG1 THR 10 -2.777 -5.739 -2.719 76 1HG2 THR 10 2HG2 THR 10 -6.082 -5.000 -4.926 77 2HG2 THR 10 1HG2 THR 10 -4.756 -3.839 -4.988 78 3HG2 THR 10 3HG2 THR 10 -4.537 -5.462 -5.641 79 H CYS 11 HN CYS 11 -4.398 -2.544 -3.425 80 HA CYS 11 HA CYS 11 -3.434 -1.255 -0.985 81 1HB CYS 11 2HB CYS 11 -1.405 -1.713 -3.168 82 2HB CYS 11 1HB CYS 11 -1.157 -1.142 -1.527 83 HG CYS 11 HG CYS 11 -1.094 -4.019 -2.340 84 H SER 12 HN SER 12 -2.521 0.989 -1.596 85 HA SER 12 HA SER 12 -4.049 1.978 -3.965 86 1HB SER 12 2HB SER 12 -4.722 3.705 -2.685 87 2HB SER 12 1HB SER 12 -4.049 2.834 -1.312 88 HG SER 12 HG SER 12 -2.602 4.339 -1.198 89 H LYS 13 HN LYS 13 -0.929 1.212 -3.187 90 HA LYS 13 HA LYS 13 0.087 3.101 -5.235 91 1HB LYS 13 2HB LYS 13 2.033 3.658 -3.876 92 2HB LYS 13 1HB LYS 13 0.569 4.084 -2.997 93 1HG LYS 13 2HG LYS 13 1.298 1.340 -2.448 94 2HG LYS 13 1HG LYS 13 2.657 2.413 -2.105 95 1HD LYS 13 2HD LYS 13 1.340 2.305 -0.100 96 2HD LYS 13 1HD LYS 13 1.024 3.882 -0.828 97 1HE LYS 13 2HE LYS 13 -1.063 3.149 -1.734 98 2HE LYS 13 1HE LYS 13 -0.706 1.464 -1.363 99 1HZ LYS 13 2HZ LYS 13 -0.532 3.090 0.961 100 2HZ LYS 13 1HZ LYS 13 -2.059 3.244 0.233 101 3HZ LYS 13 3HZ LYS 13 -1.486 1.713 0.683 102 HA PRO 14 HA PRO 14 1.628 -1.215 -5.755 103 1HB PRO 14 2HB PRO 14 0.723 -1.490 -8.341 104 2HB PRO 14 1HB PRO 14 -0.237 -1.929 -6.916 105 1HG PRO 14 2HG PRO 14 -0.514 0.439 -8.708 106 2HG PRO 14 1HG PRO 14 -1.743 -0.370 -7.724 107 1HD PRO 14 2HD PRO 14 -0.433 2.052 -7.074 108 2HD PRO 14 1HD PRO 14 -1.399 1.056 -5.961 109 H TRP 15 HN TRP 15 2.083 1.850 -7.084 110 HA TRP 15 HA TRP 15 4.310 0.956 -8.849 111 1HB TRP 15 2HB TRP 15 4.109 3.780 -8.884 112 2HB TRP 15 1HB TRP 15 3.646 2.666 -10.160 113 HD1 TRP 15 HD1 TRP 15 2.215 4.889 -7.456 114 HE1 TRP 15 HE1 TRP 15 -0.360 4.888 -7.645 115 HE3 TRP 15 HE3 TRP 15 1.615 1.156 -10.839 116 HZ2 TRP 15 HZ2 TRP 15 -2.411 3.468 -9.067 117 HZ3 TRP 15 HZ3 TRP 15 -0.652 0.481 -11.610 118 HH2 TRP 15 HH2 TRP 15 -2.664 1.636 -10.724 119 H LEU 16 HN LEU 16 3.555 2.552 -5.857 120 HA LEU 16 HA LEU 16 6.115 3.804 -5.419 121 1HB LEU 16 2HB LEU 16 3.791 3.045 -3.678 122 2HB LEU 16 1HB LEU 16 5.303 3.560 -2.939 123 HG LEU 16 HG LEU 16 5.198 5.703 -3.947 124 1HD1 LEU 16 3HD1 LEU 16 2.987 4.587 -5.693 125 2HD1 LEU 16 2HD1 LEU 16 3.548 6.259 -5.709 126 3HD1 LEU 16 1HD1 LEU 16 4.629 4.959 -6.214 127 1HD2 LEU 16 1HD2 LEU 16 3.162 4.805 -2.311 128 2HD2 LEU 16 3HD2 LEU 16 3.440 6.493 -2.740 129 3HD2 LEU 16 2HD2 LEU 16 2.274 5.532 -3.650 130 H VAL 17 HN VAL 17 5.258 0.570 -5.587 131 HA VAL 17 HA VAL 17 6.591 -0.651 -3.456 132 HB VAL 17 HB VAL 17 5.350 -1.969 -5.091 133 1HG1 VAL 17 1HG1 VAL 17 7.043 -0.493 -6.930 134 2HG1 VAL 17 3HG1 VAL 17 7.134 -2.226 -7.249 135 3HG1 VAL 17 2HG1 VAL 17 5.572 -1.406 -7.263 136 1HG2 VAL 17 2HG2 VAL 17 7.633 -2.761 -3.896 137 2HG2 VAL 17 1HG2 VAL 17 6.713 -3.820 -4.964 138 3HG2 VAL 17 3HG2 VAL 17 8.120 -2.954 -5.581 139 H GLY 18 HN GLY 18 7.901 1.221 -6.006 140 1HA GLY 18 2HA GLY 18 10.520 0.178 -6.205 141 2HA GLY 18 1HA GLY 18 10.101 1.866 -6.494 142 H TRP 19 HN TRP 19 9.625 3.077 -4.205 143 HA TRP 19 HA TRP 19 12.122 2.685 -2.774 144 1HB TRP 19 2HB TRP 19 11.146 4.474 -1.193 145 2HB TRP 19 1HB TRP 19 11.603 4.937 -2.819 146 HD1 TRP 19 HD1 TRP 19 9.883 6.236 -4.111 147 HE1 TRP 19 HE1 TRP 19 7.381 6.768 -3.814 148 HE3 TRP 19 HE3 TRP 19 8.779 3.137 -0.205 149 HZ2 TRP 19 HZ2 TRP 19 5.212 5.996 -2.133 150 HZ3 TRP 19 HZ3 TRP 19 6.478 3.049 0.707 151 HH2 TRP 19 HH2 TRP 19 4.693 4.475 -0.248 152 H TRP 20 HN TRP 20 9.463 0.868 -2.654 153 HA TRP 20 HA TRP 20 9.090 0.611 0.223 154 1HB TRP 20 2HB TRP 20 8.218 -0.865 -2.212 155 2HB TRP 20 1HB TRP 20 8.288 -1.784 -0.710 156 HD1 TRP 20 HD1 TRP 20 7.560 1.554 0.316 157 HE1 TRP 20 HE1 TRP 20 5.036 1.936 0.632 158 HE3 TRP 20 HE3 TRP 20 5.777 -2.499 -2.089 159 HZ2 TRP 20 HZ2 TRP 20 2.561 0.664 -0.046 160 HZ3 TRP 20 HZ3 TRP 20 3.338 -2.934 -2.262 161 HH2 TRP 20 HH2 TRP 20 1.725 -1.348 -1.239 162 H ASP 21 HN ASP 21 11.062 -0.875 -2.287 163 HA ASP 21 HA ASP 21 12.120 -3.093 -0.967 164 1HB ASP 21 2HB ASP 21 12.833 -2.787 -3.189 165 2HB ASP 21 1HB ASP 21 13.325 -1.117 -2.903 166 H GLN 22 HN GLN 22 13.322 0.277 -0.752 167 HA GLN 22 HA GLN 22 15.260 -0.404 1.304 168 1HB GLN 22 2HB GLN 22 15.617 2.004 1.481 169 2HB GLN 22 1HB GLN 22 15.522 1.556 -0.222 170 1HG GLN 22 2HG GLN 22 13.219 2.302 -0.353 171 2HG GLN 22 1HG GLN 22 13.172 2.591 1.386 172 1HE2 GLN 22 2HE2 GLN 22 13.855 5.901 -0.107 173 2HE2 GLN 22 1HE2 GLN 22 12.547 4.810 -0.015 174 H PHE 23 HN PHE 23 11.899 0.471 1.246 175 HA PHE 23 HA PHE 23 11.721 1.361 3.998 176 1HB PHE 23 2HB PHE 23 9.921 2.040 2.603 177 2HB PHE 23 1HB PHE 23 9.705 0.412 1.959 178 HD1 PHE 23 HD1 PHE 23 9.165 2.595 4.893 179 HD2 PHE 23 HD2 PHE 23 8.508 -1.291 3.188 180 HE1 PHE 23 HE1 PHE 23 7.536 2.081 6.689 181 HE2 PHE 23 HE2 PHE 23 6.877 -1.806 4.980 182 HZ PHE 23 HZ PHE 23 6.387 -0.117 6.732 183 H LYS 24 HN LYS 24 12.219 -1.680 2.576 184 HA LYS 24 HA LYS 24 10.743 -3.468 4.112 185 1HB LYS 24 2HB LYS 24 12.656 -5.047 3.873 186 2HB LYS 24 1HB LYS 24 12.257 -4.237 2.359 187 1HG LYS 24 2HG LYS 24 14.528 -3.877 2.351 188 2HG LYS 24 1HG LYS 24 14.041 -2.468 3.294 189 1HD LYS 24 2HD LYS 24 15.702 -3.376 4.654 190 2HD LYS 24 1HD LYS 24 14.256 -4.121 5.333 191 1HE LYS 24 2HE LYS 24 15.785 -5.915 5.049 192 2HE LYS 24 1HE LYS 24 14.678 -6.046 3.682 193 1HZ LYS 24 3HZ LYS 24 16.923 -4.320 3.190 194 2HZ LYS 24 2HZ LYS 24 17.370 -5.929 3.503 195 3HZ LYS 24 1HZ LYS 24 16.291 -5.574 2.239 196 H ARG 25 HN ARG 25 13.177 -1.303 5.203 197 HA ARG 25 HA ARG 25 13.333 -2.719 7.810 198 1HB ARG 25 2HB ARG 25 15.062 -0.597 8.000 199 2HB ARG 25 1HB ARG 25 15.535 -2.221 7.515 200 1HG ARG 25 2HG ARG 25 15.320 -1.641 5.174 201 2HG ARG 25 1HG ARG 25 14.613 -0.077 5.578 202 1HD ARG 25 2HD ARG 25 17.277 -0.695 6.758 203 2HD ARG 25 1HD ARG 25 17.227 -0.361 5.027 204 HE ARG 25 HE ARG 25 16.716 1.572 7.168 205 1HH1 ARG 25 1HH1 ARG 25 14.412 2.282 5.767 206 2HH1 ARG 25 2HH1 ARG 25 14.943 3.195 4.393 207 1HH2 ARG 25 1HH2 ARG 25 18.216 2.066 4.572 208 2HH2 ARG 25 2HH2 ARG 25 17.097 3.073 3.718 209 1HN NH2 26 1H ARG 25 13.734 0.780 7.265 210 2HN NH2 26 2H ARG 25 12.430 1.253 8.261 No H/Q in entry = 210 Start of MODEL 5 1 1H MET 1 2H MET 1 -11.778 -4.765 10.052 2 2H MET 1 1H MET 1 -11.076 -3.336 9.459 3 3H MET 1 3H MET 1 -11.842 -3.340 10.972 4 HA MET 1 HA MET 1 -13.973 -3.547 10.042 5 1HB MET 1 2HB MET 1 -12.872 -1.799 7.914 6 2HB MET 1 1HB MET 1 -14.133 -1.470 9.101 7 1HG MET 1 2HG MET 1 -12.250 -1.411 10.847 8 2HG MET 1 1HG MET 1 -11.138 -1.340 9.480 9 1HE MET 1 1HE MET 1 -11.066 -0.001 7.812 10 2HE MET 1 3HE MET 1 -12.369 1.078 7.296 11 3HE MET 1 2HE MET 1 -10.955 1.731 8.118 12 HA PRO 2 HA PRO 2 -14.524 -6.010 6.465 13 1HB PRO 2 2HB PRO 2 -16.897 -4.998 5.526 14 2HB PRO 2 1HB PRO 2 -16.770 -6.013 6.968 15 1HG PRO 2 2HG PRO 2 -17.232 -3.076 6.786 16 2HG PRO 2 1HG PRO 2 -17.707 -4.208 8.062 17 1HD PRO 2 2HD PRO 2 -15.512 -2.428 8.154 18 2HD PRO 2 1HD PRO 2 -15.809 -3.783 9.265 19 H LEU 3 HN LEU 3 -14.802 -2.539 6.023 20 HA LEU 3 HA LEU 3 -14.678 -2.516 3.157 21 1HB LEU 3 2HB LEU 3 -14.056 -0.495 5.304 22 2HB LEU 3 1HB LEU 3 -13.761 -0.131 3.604 23 HG LEU 3 HG LEU 3 -16.269 -1.126 3.424 24 1HD1 LEU 3 2HD1 LEU 3 -16.414 -1.453 5.879 25 2HD1 LEU 3 1HD1 LEU 3 -16.123 0.271 6.115 26 3HD1 LEU 3 3HD1 LEU 3 -17.596 -0.273 5.312 27 1HD2 LEU 3 1HD2 LEU 3 -15.410 1.702 4.107 28 2HD2 LEU 3 3HD2 LEU 3 -15.609 1.010 2.497 29 3HD2 LEU 3 2HD2 LEU 3 -17.021 1.286 3.518 30 H VAL 4 HN VAL 4 -12.234 -2.604 5.695 31 HA VAL 4 HA VAL 4 -9.932 -1.996 4.167 32 HB VAL 4 HB VAL 4 -10.074 -4.109 6.333 33 1HG1 VAL 4 2HG1 VAL 4 -7.963 -2.957 4.808 34 2HG1 VAL 4 1HG1 VAL 4 -7.822 -2.339 6.454 35 3HG1 VAL 4 3HG1 VAL 4 -7.833 -4.078 6.163 36 1HG2 VAL 4 2HG2 VAL 4 -10.200 -1.101 6.472 37 2HG2 VAL 4 1HG2 VAL 4 -11.176 -2.288 7.337 38 3HG2 VAL 4 3HG2 VAL 4 -9.493 -2.030 7.794 39 H ASP 5 HN ASP 5 -12.052 -4.702 4.001 40 HA ASP 5 HA ASP 5 -10.204 -6.656 2.975 41 1HB ASP 5 2HB ASP 5 -12.999 -6.500 3.500 42 2HB ASP 5 1HB ASP 5 -12.807 -7.012 1.824 43 H PHE 6 HN PHE 6 -12.297 -4.244 1.393 44 HA PHE 6 HA PHE 6 -11.536 -5.014 -1.291 45 1HB PHE 6 2HB PHE 6 -13.399 -3.261 -0.128 46 2HB PHE 6 1HB PHE 6 -12.308 -2.223 -1.046 47 HD1 PHE 6 HD1 PHE 6 -13.954 -5.582 -1.443 48 HD2 PHE 6 HD2 PHE 6 -12.882 -1.842 -3.265 49 HE1 PHE 6 HE1 PHE 6 -15.049 -6.295 -3.551 50 HE2 PHE 6 HE2 PHE 6 -13.977 -2.555 -5.373 51 HZ PHE 6 HZ PHE 6 -15.060 -4.781 -5.516 52 H PHE 7 HN PHE 7 -10.215 -2.840 1.126 53 HA PHE 7 HA PHE 7 -8.565 -1.202 -0.459 54 1HB PHE 7 2HB PHE 7 -8.926 -1.437 2.190 55 2HB PHE 7 1HB PHE 7 -7.403 -2.312 2.055 56 HD1 PHE 7 HD1 PHE 7 -6.005 -0.933 -0.106 57 HD2 PHE 7 HD2 PHE 7 -8.429 0.682 3.050 58 HE1 PHE 7 HE1 PHE 7 -4.787 1.222 -0.272 59 HE2 PHE 7 HE2 PHE 7 -7.213 2.836 2.883 60 HZ PHE 7 HZ PHE 7 -5.392 3.107 1.222 61 H CYS 8 HN CYS 8 -7.504 -4.228 1.160 62 HA CYS 8 HA CYS 8 -5.076 -4.426 -0.319 63 1HB CYS 8 2HB CYS 8 -5.182 -6.819 0.498 64 2HB CYS 8 1HB CYS 8 -5.294 -5.604 1.760 65 HG CYS 8 HG CYS 8 -7.866 -6.969 0.615 66 H GLU 9 HN GLU 9 -8.332 -5.735 -0.849 67 HA GLU 9 HA GLU 9 -7.924 -7.601 -2.850 68 1HB GLU 9 2HB GLU 9 -10.117 -6.251 -1.894 69 2HB GLU 9 1HB GLU 9 -10.020 -5.650 -3.550 70 1HG GLU 9 2HG GLU 9 -10.887 -7.581 -4.305 71 2HG GLU 9 1HG GLU 9 -9.532 -8.466 -3.603 72 H THR 10 HN THR 10 -8.477 -4.128 -3.559 73 HA THR 10 HA THR 10 -6.570 -4.423 -5.839 74 HB THR 10 HB THR 10 -8.795 -4.447 -6.804 75 HG1 THR 10 HG1 THR 10 -8.042 -3.119 -8.218 76 1HG2 THR 10 1HG2 THR 10 -9.262 -2.421 -4.711 77 2HG2 THR 10 3HG2 THR 10 -10.018 -2.065 -6.265 78 3HG2 THR 10 2HG2 THR 10 -10.383 -3.577 -5.431 79 H CYS 11 HN CYS 11 -5.124 -3.442 -4.138 80 HA CYS 11 HA CYS 11 -5.522 -0.919 -2.952 81 1HB CYS 11 2HB CYS 11 -2.889 -1.948 -4.044 82 2HB CYS 11 1HB CYS 11 -3.114 -0.791 -2.732 83 HG CYS 11 HG CYS 11 -2.754 -3.203 -1.708 84 H SER 12 HN SER 12 -3.849 0.987 -3.730 85 HA SER 12 HA SER 12 -4.289 1.421 -6.651 86 1HB SER 12 2HB SER 12 -4.960 3.320 -4.397 87 2HB SER 12 1HB SER 12 -4.846 3.818 -6.081 88 HG SER 12 HG SER 12 -6.673 2.826 -6.501 89 H LYS 13 HN LYS 13 -1.856 0.804 -4.917 90 HA LYS 13 HA LYS 13 -0.266 3.027 -6.012 91 1HB LYS 13 2HB LYS 13 0.293 3.976 -4.031 92 2HB LYS 13 1HB LYS 13 -1.184 3.227 -3.481 93 1HG LYS 13 2HG LYS 13 1.592 2.062 -3.185 94 2HG LYS 13 1HG LYS 13 0.620 2.774 -1.917 95 1HD LYS 13 2HD LYS 13 -0.185 0.340 -3.524 96 2HD LYS 13 1HD LYS 13 0.462 0.308 -1.882 97 1HE LYS 13 2HE LYS 13 -1.559 2.168 -1.682 98 2HE LYS 13 1HE LYS 13 -2.234 0.996 -2.814 99 1HZ LYS 13 3HZ LYS 13 -1.073 -0.554 -0.916 100 2HZ LYS 13 2HZ LYS 13 -1.706 0.733 -0.005 101 3HZ LYS 13 1HZ LYS 13 -2.726 -0.185 -1.006 102 HA PRO 14 HA PRO 14 1.801 -1.241 -5.925 103 1HB PRO 14 2HB PRO 14 1.289 -1.967 -8.526 104 2HB PRO 14 1HB PRO 14 0.257 -2.429 -7.161 105 1HG PRO 14 2HG PRO 14 -0.203 -0.327 -9.241 106 2HG PRO 14 1HG PRO 14 -1.384 -1.312 -8.360 107 1HD PRO 14 2HD PRO 14 -0.771 1.363 -7.759 108 2HD PRO 14 1HD PRO 14 -1.549 0.211 -6.654 109 H TRP 15 HN TRP 15 2.028 1.751 -7.325 110 HA TRP 15 HA TRP 15 4.358 1.056 -9.040 111 1HB TRP 15 2HB TRP 15 4.010 3.856 -9.026 112 2HB TRP 15 1HB TRP 15 3.602 2.745 -10.321 113 HD1 TRP 15 HD1 TRP 15 2.064 4.881 -7.612 114 HE1 TRP 15 HE1 TRP 15 -0.509 4.756 -7.804 115 HE3 TRP 15 HE3 TRP 15 1.648 1.128 -11.003 116 HZ2 TRP 15 HZ2 TRP 15 -2.487 3.240 -9.231 117 HZ3 TRP 15 HZ3 TRP 15 -0.582 0.347 -11.776 118 HH2 TRP 15 HH2 TRP 15 -2.648 1.400 -10.891 119 H LEU 16 HN LEU 16 3.507 2.579 -6.019 120 HA LEU 16 HA LEU 16 6.075 3.881 -5.624 121 1HB LEU 16 2HB LEU 16 3.944 3.127 -3.612 122 2HB LEU 16 1HB LEU 16 5.282 4.237 -3.340 123 HG LEU 16 HG LEU 16 3.901 4.990 -5.745 124 1HD1 LEU 16 2HD1 LEU 16 2.115 3.713 -4.273 125 2HD1 LEU 16 1HD1 LEU 16 2.122 5.216 -3.350 126 3HD1 LEU 16 3HD1 LEU 16 1.699 5.234 -5.063 127 1HD2 LEU 16 1HD2 LEU 16 5.315 6.234 -3.843 128 2HD2 LEU 16 3HD2 LEU 16 4.124 7.093 -4.819 129 3HD2 LEU 16 2HD2 LEU 16 3.700 6.536 -3.200 130 H VAL 17 HN VAL 17 5.328 0.677 -5.745 131 HA VAL 17 HA VAL 17 6.519 -0.386 -3.404 132 HB VAL 17 HB VAL 17 5.303 -1.856 -4.868 133 1HG1 VAL 17 1HG1 VAL 17 6.995 -0.550 -6.894 134 2HG1 VAL 17 3HG1 VAL 17 6.809 -2.289 -7.128 135 3HG1 VAL 17 2HG1 VAL 17 5.385 -1.251 -7.053 136 1HG2 VAL 17 3HG2 VAL 17 7.829 -2.436 -3.879 137 2HG2 VAL 17 2HG2 VAL 17 6.676 -3.618 -4.496 138 3HG2 VAL 17 1HG2 VAL 17 7.926 -2.968 -5.558 139 H GLY 18 HN GLY 18 7.909 1.393 -5.929 140 1HA GLY 18 2HA GLY 18 10.510 0.259 -6.085 141 2HA GLY 18 1HA GLY 18 10.131 1.947 -6.431 142 H TRP 19 HN TRP 19 9.483 3.102 -4.066 143 HA TRP 19 HA TRP 19 11.999 2.759 -2.610 144 1HB TRP 19 2HB TRP 19 11.078 4.634 -1.130 145 2HB TRP 19 1HB TRP 19 11.483 5.029 -2.789 146 HD1 TRP 19 HD1 TRP 19 9.713 6.290 -4.074 147 HE1 TRP 19 HE1 TRP 19 7.213 6.814 -3.728 148 HE3 TRP 19 HE3 TRP 19 8.742 3.331 -0.029 149 HZ2 TRP 19 HZ2 TRP 19 5.088 6.077 -1.961 150 HZ3 TRP 19 HZ3 TRP 19 6.470 3.249 0.941 151 HH2 TRP 19 HH2 TRP 19 4.644 4.624 -0.008 152 H TRP 20 HN TRP 20 9.570 0.818 -2.565 153 HA TRP 20 HA TRP 20 9.026 0.667 0.333 154 1HB TRP 20 2HB TRP 20 8.106 -0.725 -2.131 155 2HB TRP 20 1HB TRP 20 8.108 -1.664 -0.641 156 HD1 TRP 20 HD1 TRP 20 7.552 1.755 0.318 157 HE1 TRP 20 HE1 TRP 20 5.037 2.260 0.623 158 HE3 TRP 20 HE3 TRP 20 5.611 -2.299 -1.906 159 HZ2 TRP 20 HZ2 TRP 20 2.510 1.051 0.010 160 HZ3 TRP 20 HZ3 TRP 20 3.152 -2.661 -2.059 161 HH2 TRP 20 HH2 TRP 20 1.597 -0.978 -1.099 162 H ASP 21 HN ASP 21 11.002 -0.789 -2.161 163 HA ASP 21 HA ASP 21 11.899 -3.109 -0.804 164 1HB ASP 21 2HB ASP 21 12.498 -2.921 -3.088 165 2HB ASP 21 1HB ASP 21 13.170 -1.306 -2.868 166 H GLN 22 HN GLN 22 13.430 0.138 -0.886 167 HA GLN 22 HA GLN 22 15.457 -0.518 1.035 168 1HB GLN 22 2HB GLN 22 15.884 1.852 1.145 169 2HB GLN 22 1HB GLN 22 15.465 1.474 -0.527 170 1HG GLN 22 2HG GLN 22 13.127 2.169 -0.088 171 2HG GLN 22 1HG GLN 22 13.575 2.588 1.566 172 1HE2 GLN 22 2HE2 GLN 22 13.924 5.818 -0.039 173 2HE2 GLN 22 1HE2 GLN 22 12.755 4.818 0.701 174 H PHE 23 HN PHE 23 12.118 -0.134 1.420 175 HA PHE 23 HA PHE 23 12.208 0.999 4.116 176 1HB PHE 23 2HB PHE 23 10.220 1.495 2.893 177 2HB PHE 23 1HB PHE 23 9.994 -0.190 2.431 178 HD1 PHE 23 HD2 PHE 23 9.713 2.253 5.182 179 HD2 PHE 23 HD1 PHE 23 9.112 -1.830 3.989 180 HE1 PHE 23 HE2 PHE 23 8.363 1.853 7.223 181 HE2 PHE 23 HE1 PHE 23 7.765 -2.230 6.030 182 HZ PHE 23 HZ PHE 23 7.388 -0.388 7.648 183 H LYS 24 HN LYS 24 12.612 -2.155 2.791 184 HA LYS 24 HA LYS 24 11.454 -3.810 4.702 185 1HB LYS 24 2HB LYS 24 13.451 -5.348 4.350 186 2HB LYS 24 1HB LYS 24 12.526 -4.906 2.918 187 1HG LYS 24 2HG LYS 24 14.288 -2.907 2.842 188 2HG LYS 24 1HG LYS 24 15.272 -4.076 3.730 189 1HD LYS 24 2HD LYS 24 13.937 -5.470 1.646 190 2HD LYS 24 1HD LYS 24 14.678 -4.035 0.941 191 1HE LYS 24 2HE LYS 24 16.575 -5.090 2.755 192 2HE LYS 24 1HE LYS 24 15.954 -6.461 1.836 193 1HZ LYS 24 2HZ LYS 24 16.275 -4.824 -0.150 194 2HZ LYS 24 1HZ LYS 24 17.397 -4.089 0.893 195 3HZ LYS 24 3HZ LYS 24 17.590 -5.715 0.453 196 H ARG 25 HN ARG 25 14.032 -1.595 5.134 197 HA ARG 25 HA ARG 25 14.509 -2.703 7.868 198 1HB ARG 25 2HB ARG 25 16.409 -0.797 6.522 199 2HB ARG 25 1HB ARG 25 16.738 -1.980 7.786 200 1HG ARG 25 2HG ARG 25 17.294 -3.520 6.249 201 2HG ARG 25 1HG ARG 25 15.726 -3.347 5.463 202 1HD ARG 25 2HD ARG 25 18.284 -1.855 4.900 203 2HD ARG 25 1HD ARG 25 17.257 -2.742 3.774 204 HE ARG 25 HE ARG 25 15.577 -0.760 4.579 205 1HH1 ARG 25 1HH2 ARG 25 17.275 1.256 5.394 206 2HH1 ARG 25 2HH2 ARG 25 17.939 1.963 3.959 207 1HH2 ARG 25 1HH1 ARG 25 17.119 -0.734 1.937 208 2HH2 ARG 25 2HH1 ARG 25 17.850 0.835 2.000 209 1HN NH2 26 1H ARG 25 15.086 0.525 6.380 210 2HN NH2 26 2H ARG 25 14.205 1.390 7.555 No H/Q in entry = 210 Start of MODEL 6 1 1H MET 1 2H MET 1 -8.438 -16.060 -12.923 2 2H MET 1 1H MET 1 -7.287 -14.838 -13.185 3 3H MET 1 3H MET 1 -7.033 -16.390 -13.820 4 HA MET 1 HA MET 1 -6.249 -17.215 -11.907 5 1HB MET 1 2HB MET 1 -6.092 -14.223 -11.438 6 2HB MET 1 1HB MET 1 -5.242 -15.413 -10.451 7 1HG MET 1 2HG MET 1 -4.758 -16.032 -13.201 8 2HG MET 1 1HG MET 1 -4.433 -14.316 -12.958 9 1HE MET 1 3HE MET 1 -2.468 -16.789 -13.713 10 2HE MET 1 2HE MET 1 -1.580 -17.500 -12.369 11 3HE MET 1 1HE MET 1 -3.290 -17.868 -12.579 12 HA PRO 2 HA PRO 2 -9.266 -17.481 -8.731 13 1HB PRO 2 2HB PRO 2 -7.691 -18.502 -6.724 14 2HB PRO 2 1HB PRO 2 -8.245 -19.453 -8.112 15 1HG PRO 2 2HG PRO 2 -5.533 -18.343 -7.561 16 2HG PRO 2 1HG PRO 2 -5.992 -19.754 -8.527 17 1HD PRO 2 2HD PRO 2 -5.275 -17.211 -9.543 18 2HD PRO 2 1HD PRO 2 -6.049 -18.523 -10.459 19 H LEU 3 HN LEU 3 -6.610 -16.957 -6.517 20 HA LEU 3 HA LEU 3 -8.008 -14.641 -5.376 21 1HB LEU 3 2HB LEU 3 -5.577 -16.253 -4.616 22 2HB LEU 3 1HB LEU 3 -5.954 -14.736 -3.798 23 HG LEU 3 HG LEU 3 -8.322 -16.393 -4.038 24 1HD1 LEU 3 3HD1 LEU 3 -6.293 -18.073 -3.922 25 2HD1 LEU 3 2HD1 LEU 3 -6.250 -17.591 -2.226 26 3HD1 LEU 3 1HD1 LEU 3 -7.704 -18.329 -2.896 27 1HD2 LEU 3 2HD2 LEU 3 -6.854 -14.764 -2.074 28 2HD2 LEU 3 1HD2 LEU 3 -8.592 -14.945 -2.308 29 3HD2 LEU 3 3HD2 LEU 3 -7.701 -16.139 -1.364 30 H VAL 4 HN VAL 4 -5.162 -15.288 -7.333 31 HA VAL 4 HA VAL 4 -3.857 -12.768 -7.004 32 HB VAL 4 HB VAL 4 -3.865 -14.314 -9.596 33 1HG1 VAL 4 3HG1 VAL 4 -2.257 -12.238 -8.314 34 2HG1 VAL 4 2HG1 VAL 4 -1.281 -13.613 -8.832 35 3HG1 VAL 4 1HG1 VAL 4 -2.283 -12.752 -10.001 36 1HG2 VAL 4 3HG2 VAL 4 -2.830 -15.115 -6.902 37 2HG2 VAL 4 2HG2 VAL 4 -3.498 -16.121 -8.188 38 3HG2 VAL 4 1HG2 VAL 4 -1.852 -15.499 -8.319 39 H ASP 5 HN ASP 5 -6.657 -13.734 -8.857 40 HA ASP 5 HA ASP 5 -6.691 -11.539 -10.703 41 1HB ASP 5 2HB ASP 5 -8.105 -13.480 -11.086 42 2HB ASP 5 1HB ASP 5 -8.950 -13.207 -9.562 43 H PHE 6 HN PHE 6 -8.087 -11.967 -7.463 44 HA PHE 6 HA PHE 6 -9.372 -9.380 -7.421 45 1HB PHE 6 2HB PHE 6 -8.832 -11.568 -5.499 46 2HB PHE 6 1HB PHE 6 -9.008 -9.962 -4.791 47 HD1 PHE 6 HD1 PHE 6 -10.631 -11.560 -7.766 48 HD2 PHE 6 HD2 PHE 6 -11.162 -9.798 -3.885 49 HE1 PHE 6 HE1 PHE 6 -13.092 -11.713 -8.034 50 HE2 PHE 6 HE2 PHE 6 -13.623 -9.951 -4.153 51 HZ PHE 6 HZ PHE 6 -14.587 -10.909 -6.227 52 H PHE 7 HN PHE 7 -6.228 -10.596 -6.310 53 HA PHE 7 HA PHE 7 -5.294 -8.410 -4.852 54 1HB PHE 7 2HB PHE 7 -4.104 -10.639 -5.480 55 2HB PHE 7 1HB PHE 7 -3.524 -9.749 -6.889 56 HD1 PHE 7 HD1 PHE 7 -3.737 -9.557 -3.159 57 HD2 PHE 7 HD2 PHE 7 -1.664 -8.321 -6.712 58 HE1 PHE 7 HE1 PHE 7 -1.989 -8.483 -1.767 59 HE2 PHE 7 HE2 PHE 7 0.085 -7.248 -5.319 60 HZ PHE 7 HZ PHE 7 -0.079 -7.328 -2.846 61 H CYS 8 HN CYS 8 -5.002 -8.839 -8.400 62 HA CYS 8 HA CYS 8 -4.022 -6.118 -8.738 63 1HB CYS 8 2HB CYS 8 -3.915 -8.398 -10.272 64 2HB CYS 8 1HB CYS 8 -5.143 -7.450 -11.112 65 HG CYS 8 HG CYS 8 -3.391 -5.491 -11.314 66 H GLU 9 HN GLU 9 -7.146 -7.559 -8.497 67 HA GLU 9 HA GLU 9 -8.465 -5.402 -9.988 68 1HB GLU 9 2HB GLU 9 -10.360 -6.681 -9.867 69 2HB GLU 9 1HB GLU 9 -9.211 -7.959 -9.488 70 1HG GLU 9 2HG GLU 9 -9.561 -7.553 -7.072 71 2HG GLU 9 1HG GLU 9 -10.718 -6.281 -7.458 72 H THR 10 HN THR 10 -6.872 -5.349 -7.190 73 HA THR 10 HA THR 10 -8.577 -3.179 -6.126 74 HB THR 10 HB THR 10 -9.277 -5.262 -4.940 75 HG1 THR 10 HG1 THR 10 -9.544 -3.918 -3.374 76 1HG2 THR 10 2HG2 THR 10 -6.958 -6.303 -5.142 77 2HG2 THR 10 1HG2 THR 10 -6.478 -5.268 -3.797 78 3HG2 THR 10 3HG2 THR 10 -7.741 -6.478 -3.572 79 H CYS 11 HN CYS 11 -6.131 -2.881 -7.447 80 HA CYS 11 HA CYS 11 -4.148 -2.497 -5.257 81 1HB CYS 11 2HB CYS 11 -3.077 -1.612 -7.754 82 2HB CYS 11 1HB CYS 11 -2.587 -2.999 -6.791 83 HG CYS 11 HG CYS 11 -4.592 -4.313 -8.121 84 H SER 12 HN SER 12 -3.295 -0.428 -4.806 85 HA SER 12 HA SER 12 -4.645 1.858 -6.166 86 1HB SER 12 2HB SER 12 -4.338 1.487 -3.175 87 2HB SER 12 1HB SER 12 -4.884 2.972 -3.946 88 HG SER 12 HG SER 12 -6.625 1.801 -4.812 89 H LYS 13 HN LYS 13 -1.756 0.449 -5.284 90 HA LYS 13 HA LYS 13 -0.259 2.790 -6.065 91 1HB LYS 13 2HB LYS 13 0.805 3.381 -4.043 92 2HB LYS 13 1HB LYS 13 -0.899 3.241 -3.628 93 1HG LYS 13 2HG LYS 13 1.333 1.303 -3.024 94 2HG LYS 13 1HG LYS 13 0.241 2.097 -1.907 95 1HD LYS 13 2HD LYS 13 -0.594 0.031 -3.952 96 2HD LYS 13 1HD LYS 13 -0.356 -0.281 -2.234 97 1HE LYS 13 2HE LYS 13 -2.045 2.017 -2.522 98 2HE LYS 13 1HE LYS 13 -2.695 0.705 -3.501 99 1HZ LYS 13 1HZ LYS 13 -2.022 -0.592 -1.269 100 2HZ LYS 13 3HZ LYS 13 -2.453 0.918 -0.627 101 3HZ LYS 13 2HZ LYS 13 -3.570 0.045 -1.563 102 HA PRO 14 HA PRO 14 1.744 -1.439 -6.373 103 1HB PRO 14 2HB PRO 14 1.441 -1.695 -9.099 104 2HB PRO 14 1HB PRO 14 0.285 -2.334 -7.918 105 1HG PRO 14 2HG PRO 14 0.065 0.103 -9.640 106 2HG PRO 14 1HG PRO 14 -1.217 -0.954 -9.023 107 1HD PRO 14 2HD PRO 14 -0.560 1.554 -7.943 108 2HD PRO 14 1HD PRO 14 -1.464 0.282 -7.098 109 H TRP 15 HN TRP 15 2.161 1.727 -7.305 110 HA TRP 15 HA TRP 15 4.703 1.210 -8.766 111 1HB TRP 15 2HB TRP 15 4.331 3.992 -8.501 112 2HB TRP 15 1HB TRP 15 4.099 3.029 -9.951 113 HD1 TRP 15 HD1 TRP 15 2.207 4.839 -7.218 114 HE1 TRP 15 HE1 TRP 15 -0.316 4.773 -7.768 115 HE3 TRP 15 HE3 TRP 15 2.273 1.556 -11.081 116 HZ2 TRP 15 HZ2 TRP 15 -2.077 3.473 -9.631 117 HZ3 TRP 15 HZ3 TRP 15 0.172 0.905 -12.245 118 HH2 TRP 15 HH2 TRP 15 -2.001 1.861 -11.520 119 H LEU 16 HN LEU 16 3.373 2.604 -5.823 120 HA LEU 16 HA LEU 16 5.727 3.855 -4.831 121 1HB LEU 16 2HB LEU 16 3.621 2.460 -3.178 122 2HB LEU 16 1HB LEU 16 4.675 3.768 -2.673 123 HG LEU 16 HG LEU 16 2.511 3.934 -4.781 124 1HD1 LEU 16 1HD1 LEU 16 1.776 3.911 -2.379 125 2HD1 LEU 16 3HD1 LEU 16 2.785 5.330 -2.101 126 3HD1 LEU 16 2HD1 LEU 16 1.413 5.426 -3.205 127 1HD2 LEU 16 1HD2 LEU 16 4.466 6.020 -3.760 128 2HD2 LEU 16 3HD2 LEU 16 4.460 5.310 -5.374 129 3HD2 LEU 16 2HD2 LEU 16 3.124 6.339 -4.859 130 H VAL 17 HN VAL 17 5.026 0.574 -5.316 131 HA VAL 17 HA VAL 17 6.403 -0.629 -3.159 132 HB VAL 17 HB VAL 17 5.049 -1.934 -4.742 133 1HG1 VAL 17 2HG1 VAL 17 5.791 -0.568 -6.746 134 2HG1 VAL 17 1HG1 VAL 17 7.291 -1.496 -6.730 135 3HG1 VAL 17 3HG1 VAL 17 5.752 -2.311 -7.011 136 1HG2 VAL 17 3HG2 VAL 17 7.163 -2.854 -3.487 137 2HG2 VAL 17 2HG2 VAL 17 6.404 -3.846 -4.733 138 3HG2 VAL 17 1HG2 VAL 17 7.864 -2.929 -5.104 139 H GLY 18 HN GLY 18 7.592 1.317 -5.671 140 1HA GLY 18 2HA GLY 18 10.199 0.201 -6.025 141 2HA GLY 18 1HA GLY 18 9.770 1.884 -6.337 142 H TRP 19 HN TRP 19 9.192 2.965 -3.902 143 HA TRP 19 HA TRP 19 11.804 2.705 -2.593 144 1HB TRP 19 2HB TRP 19 10.885 4.525 -1.044 145 2HB TRP 19 1HB TRP 19 11.191 4.955 -2.717 146 HD1 TRP 19 HD1 TRP 19 9.317 6.145 -3.909 147 HE1 TRP 19 HE1 TRP 19 6.815 6.553 -3.451 148 HE3 TRP 19 HE3 TRP 19 8.659 3.125 0.153 149 HZ2 TRP 19 HZ2 TRP 19 4.803 5.715 -1.608 150 HZ3 TRP 19 HZ3 TRP 19 6.438 2.938 1.225 151 HH2 TRP 19 HH2 TRP 19 4.512 4.235 0.362 152 H TRP 20 HN TRP 20 9.427 0.702 -2.464 153 HA TRP 20 HA TRP 20 9.021 0.502 0.448 154 1HB TRP 20 2HB TRP 20 8.037 -0.932 -1.969 155 2HB TRP 20 1HB TRP 20 8.125 -1.853 -0.472 156 HD1 TRP 20 HD1 TRP 20 7.499 1.378 0.758 157 HE1 TRP 20 HE1 TRP 20 4.992 1.864 1.058 158 HE3 TRP 20 HE3 TRP 20 5.567 -2.334 -2.039 159 HZ2 TRP 20 HZ2 TRP 20 2.470 0.800 0.220 160 HZ3 TRP 20 HZ3 TRP 20 3.112 -2.619 -2.304 161 HH2 TRP 20 HH2 TRP 20 1.559 -1.047 -1.171 162 H ASP 21 HN ASP 21 10.877 -0.953 -2.150 163 HA ASP 21 HA ASP 21 11.949 -3.198 -0.799 164 1HB ASP 21 2HB ASP 21 12.412 -3.052 -3.115 165 2HB ASP 21 1HB ASP 21 13.018 -1.401 -2.981 166 H GLN 22 HN GLN 22 13.428 0.052 -1.128 167 HA GLN 22 HA GLN 22 15.431 -0.511 0.896 168 1HB GLN 22 2HB GLN 22 16.086 1.790 0.627 169 2HB GLN 22 1HB GLN 22 15.658 1.190 -0.976 170 1HG GLN 22 2HG GLN 22 13.481 2.234 -0.860 171 2HG GLN 22 1HG GLN 22 13.734 2.678 0.828 172 1HE2 GLN 22 2HE2 GLN 22 14.624 5.524 -1.586 173 2HE2 GLN 22 1HE2 GLN 22 13.279 4.474 -1.558 174 H PHE 23 HN PHE 23 12.155 0.030 1.109 175 HA PHE 23 HA PHE 23 12.191 1.659 3.555 176 1HB PHE 23 2HB PHE 23 10.282 2.010 2.149 177 2HB PHE 23 1HB PHE 23 10.004 0.274 1.991 178 HD1 PHE 23 HD1 PHE 23 10.227 2.950 4.610 179 HD2 PHE 23 HD2 PHE 23 8.489 -0.790 3.413 180 HE1 PHE 23 HE1 PHE 23 8.809 2.959 6.643 181 HE2 PHE 23 HE2 PHE 23 7.067 -0.779 5.442 182 HZ PHE 23 HZ PHE 23 7.222 1.097 7.057 183 H LYS 24 HN LYS 24 12.633 -1.625 2.813 184 HA LYS 24 HA LYS 24 11.240 -2.938 4.869 185 1HB LYS 24 2HB LYS 24 13.114 -4.633 4.747 186 2HB LYS 24 1HB LYS 24 12.348 -4.247 3.205 187 1HG LYS 24 2HG LYS 24 14.321 -3.567 2.377 188 2HG LYS 24 1HG LYS 24 14.458 -2.366 3.665 189 1HD LYS 24 2HD LYS 24 15.547 -3.888 5.116 190 2HD LYS 24 1HD LYS 24 15.105 -5.270 4.117 191 1HE LYS 24 2HE LYS 24 16.649 -3.202 2.693 192 2HE LYS 24 1HE LYS 24 17.533 -3.992 3.999 193 1HZ LYS 24 1HZ LYS 24 16.786 -6.145 3.024 194 2HZ LYS 24 3HZ LYS 24 16.200 -5.283 1.686 195 3HZ LYS 24 2HZ LYS 24 17.860 -5.264 2.046 196 H ARG 25 HN ARG 25 13.768 -0.679 5.150 197 HA ARG 25 HA ARG 25 14.214 -1.523 7.980 198 1HB ARG 25 2HB ARG 25 16.050 0.378 6.546 199 2HB ARG 25 1HB ARG 25 16.404 -0.702 7.893 200 1HG ARG 25 2HG ARG 25 16.864 -2.459 6.523 201 2HG ARG 25 1HG ARG 25 15.552 -2.067 5.413 202 1HD ARG 25 2HD ARG 25 18.037 -0.368 5.568 203 2HD ARG 25 1HD ARG 25 17.952 -1.788 4.525 204 HE ARG 25 HE ARG 25 15.658 -0.206 4.005 205 1HH1 ARG 25 1HH1 ARG 25 17.866 -1.183 2.080 206 2HH1 ARG 25 2HH1 ARG 25 18.406 0.330 1.431 207 1HH2 ARG 25 1HH2 ARG 25 16.873 2.234 3.891 208 2HH2 ARG 25 2HH2 ARG 25 17.844 2.266 2.457 209 1HN NH2 26 1H ARG 25 14.619 1.576 6.185 210 2HN NH2 26 2H ARG 25 13.680 2.498 7.273 No H/Q in entry = 210 Start of MODEL 7 1 1H MET 1 1H MET 1 -7.146 -15.122 5.794 2 2H MET 1 3H MET 1 -8.050 -13.743 5.397 3 3H MET 1 2H MET 1 -8.839 -15.150 5.930 4 HA MET 1 HA MET 1 -8.430 -16.299 3.964 5 1HB MET 1 2HB MET 1 -9.423 -13.543 3.804 6 2HB MET 1 1HB MET 1 -8.830 -14.157 2.261 7 1HG MET 1 2HG MET 1 -10.625 -15.498 2.030 8 2HG MET 1 1HG MET 1 -10.379 -16.183 3.636 9 1HE MET 1 2HE MET 1 -11.005 -15.106 5.779 10 2HE MET 1 1HE MET 1 -12.665 -14.543 5.952 11 3HE MET 1 3HE MET 1 -12.334 -16.118 5.221 12 HA PRO 2 HA PRO 2 -4.468 -15.849 2.127 13 1HB PRO 2 2HB PRO 2 -4.966 -17.091 -0.271 14 2HB PRO 2 1HB PRO 2 -4.792 -17.958 1.263 15 1HG PRO 2 2HG PRO 2 -7.268 -17.382 -0.293 16 2HG PRO 2 1HG PRO 2 -6.933 -18.710 0.829 17 1HD PRO 2 2HD PRO 2 -8.452 -16.394 1.409 18 2HD PRO 2 1HD PRO 2 -7.830 -17.560 2.598 19 H LEU 3 HN LEU 3 -7.247 -14.927 0.120 20 HA LEU 3 HA LEU 3 -5.803 -13.474 -1.866 21 1HB LEU 3 2HB LEU 3 -8.611 -13.663 -0.951 22 2HB LEU 3 1HB LEU 3 -8.183 -12.147 -1.746 23 HG LEU 3 HG LEU 3 -7.276 -14.710 -2.999 24 1HD1 LEU 3 2HD1 LEU 3 -10.048 -14.038 -2.469 25 2HD1 LEU 3 1HD1 LEU 3 -9.732 -14.061 -4.205 26 3HD1 LEU 3 3HD1 LEU 3 -9.380 -15.485 -3.225 27 1HD2 LEU 3 3HD2 LEU 3 -8.073 -11.936 -3.889 28 2HD2 LEU 3 2HD2 LEU 3 -6.525 -12.753 -4.102 29 3HD2 LEU 3 1HD2 LEU 3 -7.927 -13.261 -5.043 30 H VAL 4 HN VAL 4 -7.105 -12.525 1.287 31 HA VAL 4 HA VAL 4 -6.676 -9.731 1.109 32 HB VAL 4 HB VAL 4 -6.137 -11.279 3.638 33 1HG1 VAL 4 1HG1 VAL 4 -6.798 -8.544 2.855 34 2HG1 VAL 4 3HG1 VAL 4 -7.896 -9.167 4.085 35 3HG1 VAL 4 2HG1 VAL 4 -6.158 -9.147 4.384 36 1HG2 VAL 4 2HG2 VAL 4 -8.732 -10.965 2.133 37 2HG2 VAL 4 1HG2 VAL 4 -8.070 -12.410 2.899 38 3HG2 VAL 4 3HG2 VAL 4 -8.724 -11.106 3.891 39 H ASP 5 HN ASP 5 -4.432 -12.367 1.427 40 HA ASP 5 HA ASP 5 -2.211 -10.894 2.505 41 1HB ASP 5 2HB ASP 5 -2.613 -13.505 2.046 42 2HB ASP 5 1HB ASP 5 -1.717 -13.117 0.576 43 H PHE 6 HN PHE 6 -3.338 -11.501 -0.806 44 HA PHE 6 HA PHE 6 -1.078 -10.111 -2.013 45 1HB PHE 6 2HB PHE 6 -3.457 -11.560 -2.922 46 2HB PHE 6 1HB PHE 6 -3.108 -10.137 -3.905 47 HD1 PHE 6 HD2 PHE 6 -0.717 -9.830 -4.786 48 HD2 PHE 6 HD1 PHE 6 -2.167 -13.527 -3.145 49 HE1 PHE 6 HE2 PHE 6 1.137 -11.050 -5.895 50 HE2 PHE 6 HE1 PHE 6 -0.313 -14.746 -4.255 51 HZ PHE 6 HZ PHE 6 1.339 -13.506 -5.629 52 H PHE 7 HN PHE 7 -4.216 -9.225 -0.779 53 HA PHE 7 HA PHE 7 -4.600 -6.774 -2.185 54 1HB PHE 7 2HB PHE 7 -6.152 -8.069 -0.494 55 2HB PHE 7 1HB PHE 7 -5.367 -7.044 0.707 56 HD1 PHE 7 HD2 PHE 7 -5.537 -4.565 0.550 57 HD2 PHE 7 HD1 PHE 7 -7.698 -7.162 -2.102 58 HE1 PHE 7 HE2 PHE 7 -7.005 -2.676 -0.104 59 HE2 PHE 7 HE1 PHE 7 -9.166 -5.274 -2.756 60 HZ PHE 7 HZ PHE 7 -8.820 -3.031 -1.757 61 H CYS 8 HN CYS 8 -3.285 -7.218 1.124 62 HA CYS 8 HA CYS 8 -2.317 -4.533 1.338 63 1HB CYS 8 2HB CYS 8 -2.646 -6.355 3.181 64 2HB CYS 8 1HB CYS 8 -1.010 -6.852 2.748 65 HG CYS 8 HG CYS 8 -1.234 -3.849 3.297 66 H GLU 9 HN GLU 9 -1.091 -7.315 -0.314 67 HA GLU 9 HA GLU 9 1.689 -6.552 -0.361 68 1HB GLU 9 2HB GLU 9 0.866 -8.850 -0.870 69 2HB GLU 9 1HB GLU 9 0.129 -8.230 -2.349 70 1HG GLU 9 2HG GLU 9 2.090 -8.333 -3.432 71 2HG GLU 9 1HG GLU 9 2.873 -7.365 -2.183 72 H THR 10 HN THR 10 -1.122 -5.760 -2.337 73 HA THR 10 HA THR 10 0.473 -3.620 -3.624 74 HB THR 10 HB THR 10 0.583 -5.581 -5.158 75 HG1 THR 10 HG1 THR 10 0.425 -4.192 -6.707 76 1HG2 THR 10 2HG2 THR 10 -1.993 -6.053 -4.295 77 2HG2 THR 10 1HG2 THR 10 -2.248 -5.399 -5.912 78 3HG2 THR 10 3HG2 THR 10 -1.234 -6.824 -5.688 79 H CYS 11 HN CYS 11 -1.058 -2.607 -1.937 80 HA CYS 11 HA CYS 11 -3.892 -2.536 -2.587 81 1HB CYS 11 2HB CYS 11 -2.130 -1.007 -0.675 82 2HB CYS 11 1HB CYS 11 -3.826 -0.584 -0.903 83 HG CYS 11 HG CYS 11 -4.539 -2.834 0.078 84 H SER 12 HN SER 12 -2.951 0.637 -1.964 85 HA SER 12 HA SER 12 -3.468 1.343 -4.796 86 1HB SER 12 2HB SER 12 -3.341 3.138 -2.357 87 2HB SER 12 1HB SER 12 -3.914 3.590 -3.960 88 HG SER 12 HG SER 12 -5.408 1.691 -3.587 89 H LYS 13 HN LYS 13 -0.823 0.418 -3.405 90 HA LYS 13 HA LYS 13 0.822 2.624 -4.579 91 1HB LYS 13 2HB LYS 13 1.375 1.031 -2.062 92 2HB LYS 13 1HB LYS 13 2.545 2.090 -2.837 93 1HG LYS 13 2HG LYS 13 1.675 3.814 -1.700 94 2HG LYS 13 1HG LYS 13 0.178 3.601 -2.609 95 1HD LYS 13 2HD LYS 13 0.913 2.304 0.031 96 2HD LYS 13 1HD LYS 13 -0.375 3.475 -0.257 97 1HE LYS 13 2HE LYS 13 -1.436 1.818 -1.821 98 2HE LYS 13 1HE LYS 13 -0.225 0.640 -1.324 99 1HZ LYS 13 3HZ LYS 13 -1.614 1.998 0.829 100 2HZ LYS 13 2HZ LYS 13 -2.573 0.954 -0.108 101 3HZ LYS 13 1HZ LYS 13 -1.184 0.365 0.672 102 HA PRO 14 HA PRO 14 2.005 -1.621 -6.142 103 1HB PRO 14 2HB PRO 14 0.951 -1.435 -8.679 104 2HB PRO 14 1HB PRO 14 0.075 -2.140 -7.309 105 1HG PRO 14 2HG PRO 14 -0.313 0.507 -8.617 106 2HG PRO 14 1HG PRO 14 -1.479 -0.482 -7.730 107 1HD PRO 14 2HD PRO 14 -0.134 1.800 -6.733 108 2HD PRO 14 1HD PRO 14 -1.043 0.611 -5.778 109 H TRP 15 HN TRP 15 2.093 1.655 -7.217 110 HA TRP 15 HA TRP 15 4.404 1.136 -9.016 111 1HB TRP 15 2HB TRP 15 3.920 3.909 -8.913 112 2HB TRP 15 1HB TRP 15 3.507 2.815 -10.221 113 HD1 TRP 15 HD1 TRP 15 1.984 4.825 -7.411 114 HE1 TRP 15 HE1 TRP 15 -0.588 4.607 -7.524 115 HE3 TRP 15 HE3 TRP 15 1.599 1.127 -10.849 116 HZ2 TRP 15 HZ2 TRP 15 -2.556 3.045 -8.922 117 HZ3 TRP 15 HZ3 TRP 15 -0.622 0.274 -11.581 118 HH2 TRP 15 HH2 TRP 15 -2.700 1.231 -10.614 119 H LEU 16 HN LEU 16 3.505 2.543 -5.947 120 HA LEU 16 HA LEU 16 6.004 3.942 -5.506 121 1HB LEU 16 2HB LEU 16 4.032 2.947 -3.450 122 2HB LEU 16 1HB LEU 16 5.236 4.206 -3.242 123 HG LEU 16 HG LEU 16 3.034 4.363 -5.301 124 1HD1 LEU 16 3HD1 LEU 16 3.033 4.872 -2.404 125 2HD1 LEU 16 2HD1 LEU 16 2.476 6.241 -3.366 126 3HD1 LEU 16 1HD1 LEU 16 1.674 4.676 -3.511 127 1HD2 LEU 16 3HD2 LEU 16 5.078 5.717 -5.696 128 2HD2 LEU 16 2HD2 LEU 16 3.683 6.736 -5.343 129 3HD2 LEU 16 1HD2 LEU 16 4.896 6.437 -4.097 130 H VAL 17 HN VAL 17 5.285 0.692 -5.657 131 HA VAL 17 HA VAL 17 6.586 -0.454 -3.468 132 HB VAL 17 HB VAL 17 5.440 -1.869 -5.041 133 1HG1 VAL 17 1HG1 VAL 17 6.144 -0.273 -6.986 134 2HG1 VAL 17 3HG1 VAL 17 7.552 -1.325 -7.118 135 3HG1 VAL 17 2HG1 VAL 17 5.932 -1.989 -7.335 136 1HG2 VAL 17 2HG2 VAL 17 7.888 -2.464 -3.989 137 2HG2 VAL 17 1HG2 VAL 17 6.900 -3.618 -4.886 138 3HG2 VAL 17 3HG2 VAL 17 8.190 -2.740 -5.705 139 H GLY 18 HN GLY 18 7.942 1.463 -5.944 140 1HA GLY 18 2HA GLY 18 10.557 0.458 -6.170 141 2HA GLY 18 1HA GLY 18 10.148 2.166 -6.324 142 H TRP 19 HN TRP 19 9.716 3.230 -3.988 143 HA TRP 19 HA TRP 19 12.178 2.702 -2.546 144 1HB TRP 19 2HB TRP 19 11.160 4.395 -0.862 145 2HB TRP 19 1HB TRP 19 11.686 4.957 -2.437 146 HD1 TRP 19 HD1 TRP 19 9.986 6.231 -3.827 147 HE1 TRP 19 HE1 TRP 19 7.475 6.759 -3.594 148 HE3 TRP 19 HE3 TRP 19 8.802 3.157 0.068 149 HZ2 TRP 19 HZ2 TRP 19 5.256 5.981 -1.964 150 HZ3 TRP 19 HZ3 TRP 19 6.486 3.058 0.925 151 HH2 TRP 19 HH2 TRP 19 4.712 4.470 -0.073 152 H TRP 20 HN TRP 20 9.451 0.944 -2.566 153 HA TRP 20 HA TRP 20 9.065 0.506 0.288 154 1HB TRP 20 2HB TRP 20 8.164 -0.793 -2.235 155 2HB TRP 20 1HB TRP 20 8.175 -1.782 -0.777 156 HD1 TRP 20 HD1 TRP 20 7.576 1.534 0.398 157 HE1 TRP 20 HE1 TRP 20 5.062 2.019 0.684 158 HE3 TRP 20 HE3 TRP 20 5.654 -2.317 -2.212 159 HZ2 TRP 20 HZ2 TRP 20 2.547 0.896 -0.085 160 HZ3 TRP 20 HZ3 TRP 20 3.201 -2.634 -2.447 161 HH2 TRP 20 HH2 TRP 20 1.641 -1.022 -1.381 162 H ASP 21 HN ASP 21 11.038 -0.804 -2.289 163 HA ASP 21 HA ASP 21 12.006 -3.160 -1.065 164 1HB ASP 21 2HB ASP 21 12.599 -2.774 -3.338 165 2HB ASP 21 1HB ASP 21 13.272 -1.186 -2.977 166 H GLN 22 HN GLN 22 13.000 0.212 -0.640 167 HA GLN 22 HA GLN 22 15.088 -0.610 1.293 168 1HB GLN 22 2HB GLN 22 15.681 1.761 1.352 169 2HB GLN 22 1HB GLN 22 15.527 1.241 -0.326 170 1HG GLN 22 2HG GLN 22 13.241 2.150 -0.412 171 2HG GLN 22 1HG GLN 22 13.370 2.651 1.274 172 1HE2 GLN 22 1HE2 GLN 22 12.883 4.820 -0.076 173 2HE2 GLN 22 2HE2 GLN 22 14.272 5.706 -0.516 174 H PHE 23 HN PHE 23 11.790 0.111 1.303 175 HA PHE 23 HA PHE 23 11.730 1.367 3.954 176 1HB PHE 23 2HB PHE 23 10.007 2.068 2.441 177 2HB PHE 23 1HB PHE 23 9.575 0.400 2.062 178 HD1 PHE 23 HD2 PHE 23 9.705 2.860 4.875 179 HD2 PHE 23 HD1 PHE 23 7.961 -0.749 3.335 180 HE1 PHE 23 HE2 PHE 23 8.097 2.832 6.762 181 HE2 PHE 23 HE1 PHE 23 6.353 -0.779 5.222 182 HZ PHE 23 HZ PHE 23 6.419 1.013 6.936 183 H LYS 24 HN LYS 24 11.537 -1.885 2.657 184 HA LYS 24 HA LYS 24 10.030 -3.250 4.514 185 1HB LYS 24 2HB LYS 24 11.805 -5.105 4.367 186 2HB LYS 24 1HB LYS 24 11.033 -4.594 2.869 187 1HG LYS 24 2HG LYS 24 13.102 -2.858 2.920 188 2HG LYS 24 1HG LYS 24 13.829 -4.217 3.779 189 1HD LYS 24 2HD LYS 24 12.842 -5.670 1.884 190 2HD LYS 24 1HD LYS 24 12.688 -4.154 0.999 191 1HE LYS 24 2HE LYS 24 15.191 -3.799 1.692 192 2HE LYS 24 1HE LYS 24 15.184 -5.544 1.945 193 1HZ LYS 24 1HZ LYS 24 13.949 -5.235 -0.454 194 2HZ LYS 24 3HZ LYS 24 15.165 -4.053 -0.504 195 3HZ LYS 24 2HZ LYS 24 15.573 -5.680 -0.227 196 H ARG 25 HN ARG 25 13.008 -1.615 5.096 197 HA ARG 25 HA ARG 25 12.929 -2.570 7.927 198 1HB ARG 25 2HB ARG 25 15.444 -1.313 7.088 199 2HB ARG 25 1HB ARG 25 15.183 -2.824 7.948 200 1HG ARG 25 2HG ARG 25 15.869 -3.831 6.047 201 2HG ARG 25 1HG ARG 25 14.294 -3.410 5.387 202 1HD ARG 25 2HD ARG 25 16.946 -2.120 4.939 203 2HD ARG 25 1HD ARG 25 15.634 -2.408 3.798 204 HE ARG 25 HE ARG 25 14.456 -0.507 5.171 205 1HH1 ARG 25 1HH2 ARG 25 17.121 -0.349 3.252 206 2HH1 ARG 25 2HH2 ARG 25 17.760 1.123 3.904 207 1HH2 ARG 25 1HH1 ARG 25 15.573 1.193 6.593 208 2HH2 ARG 25 2HH1 ARG 25 16.884 1.996 5.795 209 1HN NH2 26 1H ARG 25 14.953 -0.402 8.586 210 2HN NH2 26 2H ARG 25 14.049 1.044 8.616 No H/Q in entry = 210