*HEADER    STRUCTURAL PROTEIN                      07-JUN-08   2K4E              
*TITLE     SOLUTION STRUCTURE OF THE HIV-2 UNMYRISTOYLATED MATRIX                
*TITLE    2 PROTEIN                                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: HIV-2 UNMYRISTOYLATED MATRIX PROTEIN;                      
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: UNP RESIDUES 2 TO 135;                                     
*COMPND   5 SYNONYM: MATRIX PROTEIN P17;                                         
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 2;            
*SOURCE   3 ORGANISM_COMMON: HIV-2;                                              
*SOURCE   4 STRAIN: PROD10;                                                      
*SOURCE   5 GENE: GAG-POL;                                                       
*SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET16B                                     
*KEYWDS    AIDS, CAPSID PROTEIN, MYRISTATE, MATRIX, GAG, HIV, NMR,               
*KEYWDS   2 VIRION, STRUCTURAL PROTEIN, PLASMA MEMBRANE                          
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    J.S.SAAD, S.D.ABLAN, R.H.GHANAM, A.KIM, K.ANDREWS,                    
*AUTHOR   2 K.NAGASHIMA, E.O.FREED, M.F.SUMMERS                                  
*REVDAT   1   12-AUG-08 2K4E    0                                                


###############################
#  See DIF statements for differences between myrMA and myr(-)MA
##############################

# Strong Medium Weak        
# NOEs 2.7 3.3 5.0        
# The following adjustments are made AUTOMATICALLY to Q-containing
# psequdoatom names with CYANA:

# Methyl(CH3) add 0.5/methyl 3.2 3.8 5.5
# Methylene(CH2) add 0.8 3.5 4.1 5.8      
# Pseduomethyls (2 -CH3) add 1.5 4.2 4.8 6.5    
# Aromatic qr add 2.3 5 5.6 7.3     
# Degenerate NOEs are additive.

#=========================================       
# Helix I (residues 9-18)   
#=========================================       
# NH(i)-NH(i+1)
10 GLY H 11 LYS H 2.9 1.00E+00 #cannot find LYS-11 amide
11 LYS H 12 LYS  H 2.9 1.00E+00 #cannot find LYS-11 amide
12 LYS  H 13 ALA H 2.9 1.00E+00 #good for hiv2ma
13 ALA H 14 ASP  H 2.9 1.00E+00 #good for hiv2ma
14 ASP  H 15 GLU  H 2.9 1.00E+00 #good for hiv2ma
15 GLU  H 16 LEU H 2.9 1.00E+00 #good for hiv2ma
16 LEU H 17 GLU  H 2.9 1.00E+00 #good for hiv2ma
17 GLU  H 18 ARG  H 2.9 1.00E+00 #good for hiv2ma
18 ARG  H 19 ILE H 2.9 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+2)
10 GLY H 12 LYS  H 5.0 1.00E+00 #good for hiv2ma
11 LYS H 13 ALA H 5.0 1.00E+00 #good for hiv2ma
12 LYS  H 14 ASP  H 5.0 1.00E+00 #good for hiv2ma
13 ALA H 15 GLU  H 5.0 1.00E+00 #good for hiv2ma
14 ASP  H 16 LEU H 5.0 1.00E+00 #good for hiv2ma
15 GLU  H 17 GLU  H 5.0 1.00E+00 #good for hiv2ma
17      GLU     H       19      ILE     H       5.0     1.00E+00 #good for hiv2ma

# NH(i)-NH(i+3)
9       ARG     H       12      LYS     H       5.0     1.00E+00 #good for hiv2ma
13 ALA H 16 LEU H 5.0 1.00E+00 #good for hiv2ma
14 ASP  H 17 GLU  H 5.0 1.00E+00 #good for hiv2ma
16      LEU     H       19      ILE     H       5.0     1.00E+00 #good for hiv2ma

# aH(i)-NH(i+1)
9 ARG HA 10 GLY H 2.7 1.00E+00 #good for hiv2ma
#10 GLY HA3 11 LYS H 2.7 1.00E+00 #cannot find LYS-11

# aH(i)-NH(i+2)
13 ALA HA 15 GLU H 5.0 1.00E+00 #good for hiv2ma
14 ASP HA 16 LEU H 5.0 1.00E+00 #good for hiv2ma
15 GLU HA 17 GLU H 5.0 1.00E+00 #good for hiv2ma
16 LEU HA 18 ARG H 5.0 1.00E+00 #good for hiv2ma
17 GLU HA 19 ILE H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+3)
10 GLY HA2 13 ALA H 5.0 1.00E+00 #good for hiv2ma
11 LYS HA 14 ASP  H 5.0 1.00E+00 #good for hiv2ma
12 LYS  HA 15 GLU  H 5.0 1.00E+00 #good for hiv2ma (overlap with 15-HA)
13 ALA HA 16 LEU H 5.0 1.00E+00 #good for hiv2ma
14 ASP  HA 17 GLU  H 5.0 1.00E+00 #good for hiv2ma
15 GLU HA 18 ARG H 5.0 1.00E+00 #good for hiv2ma
16 LEU HA 19 ILE H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+4)
9 ARG HA 13 ALA H 5.0 1.00E+00 #good for hiv2ma
10 GLY HA2 14 ASP H 5.0 1.00E+00 #good for hiv2ma
12 LYS HA 16 LEU H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-bH(i+3)
10 GLY HA2 13 ALA QB 3.3 1.00E+00 #good for hiv2ma
11 LYS HA 14 ASP  QB 3.3 1.00E+00 #good for hiv2ma
12 LYS  HA 15      GLU  QB 3.3 1.00E+00 #good for hiv2ma
13 ALA HA 16 LEU HB2 3.3 1.00E+00 #good for hiv2ma 
13 ALA HA 16 LEU HB3 3.3 1.00E+00 #good for hiv2ma
14 ASP HA 17 GLU QB 3.3 1.00E+00 #good for hiv2ma

#================================           
# ---- ANTI-PARALLEL BETA ---       
#================================           
#Sequential NOEs
19 ILE HA 20 ARG  H 2.7 1.00E+00 #good for hiv2ma
20 ARG  HA 21 LEU H 2.7 1.00E+00 #good for hiv2ma
21 LEU H 22 ARG  H 2.7 1.00E+00 #good for hiv2ma
24 GLY H 25 GLY H 3.3 1.00E+00 #overlap Hs
25 GLY HA2 26 LYS  H 2.7 1.00E+00 #cannot find 26.hn
25 GLY HA3 26 LYS  H 2.7 1.00E+00 #cannot find 26.hn
26 LYS  H 27 LYS  H 2.7 1.00E+00 #cannot find 26.hn
27 LYS  HA 28 LYS H 2.7 1.00E+00 #good for hiv2ma
28 LYS HA 29 TYR H 2.7 1.00E+00 #good for hiv2ma
29 TYR HA 30 ARG  H 2.7 1.00E+00 #good for hiv2ma

# aH(i)-aH(j)
17 GLU HA 30 ARG HA 5.0 1.00E+00 #good for hiv2ma 
20 ARG  HA 28 LYS HA 2.7 1.00E+00 #good for hiv2ma
20      ARG     QB      28      LYS     HA      5.0     1.00E+00 #good for hiv2ma/added

# aH(i)-NH(j)
17 GLU HA 29 TYR H 5.0 1.00E+00 #good for hiv2ma
20 ARG  HA 29 TYR H 5.0 1.00E+00 #good for hiv2ma
21 LEU H 28 LYS HA 3.3 1.00E+00 #good for hiv2ma
22 ARG H 25 GLY HA3 5.0 1.00E+00 #good for hiv2ma
23 PRO HA 25 GLY H 5.0 1.00E+00 #good for hiv2ma

# NH(i)-NH(j)
19 ILE H 29 TYR H 5.0 1.00E+00 #good for hiv2ma
20 ARG H 97 THR H 5.0 1.00E+00 #good for hiv2ma
21 LEU H 27 LYS  H 5.0 1.00E+00 #overlap
22 ARG  H 25 GLY  H 5.0 1.00E+00 #good for hiv2ma

#===============================
# Helix II (residues 30-45)
#===============================

# Sequential NH(i)-NH(i+1) NOEs 
30      ARG     H       31      LEU     H       5.0     1.00E+00 #good for hiv2ma
31 LEU H 32 LYS  H 2.9 1.00E+00 #overlap in hiv2ma
32 LYS  H 33 HISB H 2.9 1.00E+00 #good for hiv2ma
33 HISB H 34 ILE H 2.9 1.00E+00 #good for hiv2ma
34 ILE H 35 VAL H 2.9 1.00E+00 #good for hiv2ma
35 VAL H 36 TRP H 2.9 1.00E+00 #good for hiv2ma
36 TRP H 37 ALA H 2.9 1.00E+00 #good for hiv2ma
37 ALA H 38 ALA H 2.9 1.00E+00 #good for hiv2ma
38 ALA H 39 ASN  H 2.9 1.00E+00 #good for hiv2ma
39 ASN  H 40 LYS  H 2.9 1.00E+00 #good for hiv2ma
40 LYS  H 41 LEU H 2.9 1.00E+00 #good for hiv2ma
41 LEU H 42 ASP  H 2.9 1.00E+00 #good for hiv2ma
42 ASP  H 43 ARG  H 2.9 1.00E+00 #good for hiv2ma
43 ARG  H 44 PHE H 2.9 1.00E+00 #good for hiv2ma
44 PHE H 45 GLY H 2.9 1.00E+00 #good for hiv2ma
45      GLY     H       46      LEU     H       2.9     1.00E+00 #good for hiv2ma

# NH(i)-NH(i+2)      
31 LEU H 33 HISB H 5.0 1.00E+00 #good for hiv2ma
32 LYS  H 34 ILE H 5.0 1.00E+00 #good for hiv2ma
33 HISB H 35 VAL H 5.0 1.00E+00 #good for hiv2ma
34 ILE H 36 TRP H 5.0 1.00E+00 #good for hiv2ma
35 VAL H 37 ALA H 5.0 1.00E+00 #good for hiv2ma
36 TRP H 38 ALA H 5.0 1.00E+00 #good for hiv2ma
37 ALA H 39 ASN  H 5.0 1.00E+00 #good for hiv2ma
38 ALA H 40 LYS  H 5.0 1.00E+00 #good for hiv2ma
39 ASN  H 41 LEU H 5.0 1.00E+00 #good for hiv2ma
40 LYS  H 42 ASP  H 5.0 1.00E+00 #good for hiv2ma
41 LEU H 43 ARG  H 5.0 1.00E+00 #good for hiv2ma
42 ASP  H 44 PHE H 5.0 1.00E+00 #good for hiv2ma
43 ARG  H 45 GLY H 5.0 1.00E+00 #good for hiv2ma
44 PHE H 46 LEU H 5.0 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+3)
30 ARG  H 33 HISB H 5.0 1.00E+00 #good for hiv2ma
31 LEU H 34 ILE H 5.0 1.00E+00 #good for hiv2ma
32 LYS  H 35 VAL H 5.0 1.00E+00 #good for hiv2ma
35 VAL H 38 ALA H 5.0 1.00E+00 #good for hiv2ma
36 TRP H 39 ASN  H 5.0 1.00E+00 #good for hiv2ma
37 ALA H 40 LYS  H 5.0 1.00E+00 #good for hiv2ma
38 ALA H 41 LEU H 5.0 1.00E+00 #good for hiv2ma
40 LYS  H 43 ARG  H 5.0 1.00E+00 #good for hiv2ma
#41 LEU H 44 PHE H 5.0 1.00E+00 #overlap

# aH(i)-NH(i+1)
30 ARG  HA 31 LEU H 2.7 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+2)
38      ALA     HA      40      LYS     H       5.0     1.00E+00 #good for hiv2ma
39      ASN     HA      41      LEU     H       5.0     1.00E+00 #good for hiv2ma
43 ARG  HA 45 GLY H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+3)
31 LEU HA 34 ILE H 5.0 1.00E+00 #good for hiv2ma
32 LYS  HA 35 VAL H 5.0 1.00E+00 #good for hiv2ma
33 HISB HA 36 TRP H 5.0 1.00E+00 #good for hiv2ma
34 ILE HA 37 ALA H 5.0 1.00E+00 #good for hiv2ma
35 VAL HA 38 ALA H 5.0 1.00E+00 #good for hiv2ma
36 TRP HA 39 ASN  H 5.0 1.00E+00 #good for hiv2ma
37 ALA HA 40 LYS H 5.0 1.00E+00 #good for hiv2ma
38 ALA HA 41 LEU H 5.0 1.00E+00 #good for hiv2ma
39 ASN HA 42 ASP H 5.0 1.00E+00 #good for hiv2ma 
40 LYS  HA 43 ARG  H 5.0 1.00E+00 #good for hiv2ma
41 LEU HA 44 PHE H 5.0 1.00E+00 #good for hiv2ma
42 ASP  HA 45 GLY H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+4)
32 LYS  HA 36 TRP H 5.0 1.00E+00 #good for hiv2ma
33 HISB HA 37 ALA H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-bH(i+3)
31 LEU HA 34 ILE HB 3.3 1.00E+00 #good for hiv2ma 
32 LYS  HA 35 VAL HB 3.3 1.00E+00 #good for hiv2ma
33 HISB HA 36 TRP QB 3.3 1.00E+00 #good for hiv2ma  
34 ILE HA 37 ALA QB 3.3 1.00E+00 #good for hiv2ma
35 VAL HA 38 ALA QB 3.3 1.00E+00 #good for hiv2ma
36 TRP HA 39 ASN  QB 3.3 1.00E+00 #good for hiv2ma
37 ALA HA 40 LYS  QB 3.3 1.00E+00 #good for hiv2ma 
38 ALA HA 41 LEU QB 5.0 1.00E+00 #weak in hiv2ma
39 ASN  HA 42 ASP  QB 3.3 1.00E+00 #good for hiv2ma 
40 LYS  HA 43 ARG  QB 3.3 1.00E+00 #good for hiv2ma
41 LEU HA 44 PHE HB2 5.0 1.00E+00 #good for hiv2ma

#=====================           
# Linker (Helix II-HelixIII)
#=====================
42 ASP HA 46 LEU H 5.0 1.00E+00 #good for hiv2ma
45 GLY HA 46 LEU H 3.3 1.00E+00 #good for hiv2ma
46 LEU HA 47 ALA H 2.7 1.00E+00 #good for hiv2ma
47 ALA H 48 GLU H 5.0 1.00E+00 #good for hiv2ma
47      ALA     HA      48      GLU     H       2.7     1.00E+00 #good for hiv2ma

#=====================
# Helix III (residues 48-53)
#=====================
# NH(i)-NH(i+1)
48      GLU     H       49      SER     H       2.7     1.00E+00 #good for hiv2ma
49 SER H 50 LEU H 2.7 1.00E+00 #good for hiv2ma
50 LEU H 51 LEU H 2.7 1.00E+00 #good for hiv2ma
51 LEU H 52 GLU  H 2.7 1.00E+00 #good for hiv2ma
52 GLU  H 53 SER H 2.7 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+2)
49 SER H 51 LEU H 5.0 1.00E+00 #good for hiv2ma
50 LEU H 52 GLU  H 5.0 1.00E+00 #good for hiv2ma
51 LEU H 53 SER H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+1)
52 GLU  HA 53 SER H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+2)
48 GLU HA 50 LEU H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+3)
50 LEU HA 53 SER H 5.0 1.00E+00 #good for hiv2ma  

# aH(i)-bH(i+3)

#============================
# Helix IV (residues 53-65)
#============================

# NH(i)-NH(i+1)
54 LYS H 55 GLU  H 2.9 1.00E+00 #good for hiv2ma
55 GLU  H 56 GLY H 2.9 1.00E+00 #good for hiv2ma
56 GLY H 57 CYS H 2.9 1.00E+00 #good for hiv2ma
57 CYS H 58 GLN  H 2.9 1.00E+00 #good for hiv2ma
58 GLN  H 59 LYS H 2.9 1.00E+00 #good for hiv2ma
59 LYS H 60 ILE H 2.9 1.00E+00 #good for hiv2ma
60 ILE H 61 LEU H 2.9 1.00E+00 #good for hiv2ma
61 LEU H 62 THR H 2.9 1.00E+00 #good for hiv2ma
62 THR H 63 VAL H 2.9 1.00E+00 #good for hiv2ma
63 VAL H 64 LEU H 2.9 1.00E+00 #good for hiv2ma
64 LEU H 65 ASP H 2.9 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+2)
54 LYS H 56 GLY H 5.0 1.00E+00 #good for hiv2ma
55 GLU  H 57 CYS H 5.0 1.00E+00 #good for hiv2ma
56 GLY H 58 GLN  H 5.0 1.00E+00 #good for hiv2ma
57 CYS H 59 LYS H 5.0 1.00E+00 #good for hiv2ma
58 GLN  H 60 ILE H 5.0 1.00E+00 #good for hiv2ma
59 LYS H 61 LEU H 5.0 1.00E+00 #good for hiv2ma
60 ILE H 62 THR H 5.0 1.00E+00 #good for hiv2ma
61 LEU H 63 VAL H 5.0 1.00E+00 #good for hiv2ma
62 THR H 64 LEU H 5.0 1.00E+00 #good for hiv2ma
63 VAL H 65 ASP H 5.0 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+3)
53 SER H 56 GLY H 5.0 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+4)
53 SER H 57 CYS H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+1)
53 SER HA 54 LYS H 2.7 1.00E+00 #Helix Cap (good for hiv2ma)

# aH(i)-NH(i+3)
53      SER     HA      56      GLY     H       5.0     1.00E+00 #good for hiv2ma
54 LYS HA 57 CYS H 5.0 1.00E+00 #good for hiv2ma
55 GLU  HA 58 GLN  H 5.0 1.00E+00 #good for hiv2ma
56 GLY HA2 59 LYS H 5.0 1.00E+00 #good for hiv2ma
57 CYS HA 60 ILE H 5.0 1.00E+00 #good for hiv2ma
58 GLN  HA 61 LEU H 5.0 1.00E+00 #good for hiv2ma
59 LYS HA 62 THR H 5.0 1.00E+00 #good for hiv2ma
60 ILE HA 63 VAL H 5.0 1.00E+00 #good for hiv2ma
61 LEU HA 64 LEU H 5.0 1.00E+00 #good for hiv2ma
62 THR HA 65 ASP H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+4)
58 GLN  HA 62 THR H 5.0 1.00E+00 #good for hiv2ma
59      LYS     HA      63      VAL     H       5.0     1.00E+00 #good for hiv2ma

# aH(i)-bH(i+3)
55 GLU  HA 58 GLN  QB 3.3 1.00E+00 #good for hiv2ma 
56 GLY HA2 59 LYS QB 3.3 1.00E+00 #good for hiv2ma
57 CYS HA 60 ILE HB 5.0 1.00E+00 #good for hiv2ma
58 GLN  HA 61 LEU HB3 5.0 1.00E+00 #good for hiv2ma
60 ILE HA 63 VAL HB 3.3 1.00E+00 #good for hiv2ma
61 LEU HA 64 LEU HB3 5.0 1.00E+00 #good for hiv2ma
62 THR HA 65 ASP HB2 5.0 1.00E+00 #good for hiv2ma

#=====================
# Helix V (3-10 Helix, residues 66-71)
#=====================

# NH(i)-NH(i+1)
67 MET H 68 VAL H 2.9 1.00E+00 #good for hiv2ma
70 THR H 71 GLY H 2.9 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+2)
68 VAL H 70 THR H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+1)
71 GLY HA2 72 SER H 2.7 1.00E+00 #good for hiv2ma
71 GLY HA3 72 SER H 3.3 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+2)
65 ASP HA 67 MET H 5.0 1.00E+00 #good for hiv2ma
66 PRO HA 68 VAL H 5.0 1.00E+00 #good for hiv2ma
68 VAL HA 70 THR H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+3)
64 LEU HA 67 MET H 5.0 1.00E+00 #good for hiv2ma
65 ASP HA 68 VAL H 5.0 1.00E+00 #good for hiv2ma
67 MET HA 70 THR H 5.0 1.00E+00 #good for hiv2ma
68 VAL HA 71 GLY H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+4)
67      MET     HA      71      GLY     H       5.0     1.00E+00 #good for hiv2ma

# aH(i)-bH(i+3)


#================================
# Helix VI (residues 72-91)
#================================
# NH(i)-NH(i+1)
73 GLU  H 74 ASN  H 2.9 1.00E+00 #good for hiv2ma
74 ASN  H 75 LEU H 2.9 1.00E+00 #good for hiv2ma
75 LEU H 76 LYS   H 2.9 1.00E+00 #good for hiv2ma
76 LYS  H 77 SER H 2.9 1.00E+00 #good for hiv2ma
77 SER H 78 LEU H 2.9 1.00E+00 #good for hiv2ma
78 LEU H 79 PHE H 2.9 1.00E+00 #good for hiv2ma
79 PHE H 80 ASN H 2.9 1.00E+00 #good for hiv2ma
80 ASN H 81 THR H 2.9 1.00E+00 #good for hiv2ma
81 THR H 82 VAL H 2.9 1.00E+00 #good for hiv2ma
82 VAL H 83 CYS H 2.9 1.00E+00 #good for hiv2ma
83 CYS H 84 VAL H 2.9 1.00E+00 #good for hiv2ma
84 VAL H 85 ILE H 2.9 1.00E+00 #good for hiv2ma
85 ILE H 86 TRP H 2.9 1.00E+00 #good for hiv2ma
86 TRP H 87 CYS H 2.9 1.00E+00 #good for hiv2ma
87 CYS H 88 ILE H 2.9 1.00E+00 #good for hiv2ma
88 ILE H 89 HISB H 2.9 1.00E+00 #good for hiv2ma
89 HISB H 90 ALA H 2.9 1.00E+00 #good for hiv2ma
90 ALA H 91 GLU  H 2.9 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+2)
#74 ASN  H 76 LYS  H 5.0 1.00E+00 #74-HN is not observed
75 LEU H 77 SER H 5.0 1.00E+00 #good for hiv2ma
76 LYS  H 78 LEU H 5.0 1.00E+00 #good for hiv2ma
77 SER H 79 PHE H 5.0 1.00E+00 #good for hiv2ma
78 LEU H 80 ASN H 5.0 1.00E+00 #good for hiv2ma
79 PHE H 81 THR H 5.0 1.00E+00 #good for hiv2ma
80 ASN H 82 VAL H 5.0 1.00E+00 #good for hiv2ma
81 THR H 83 CYS H 5.0 1.00E+00 #good for hiv2ma
82 VAL H 84 VAL H 5.0 1.00E+00 #good for hiv2ma
83 CYS H 85 ILE H 5.0 1.00E+00 #good for hiv2ma
84 VAL H 86 TRP H 5.0 1.00E+00 #good for hiv2ma
85 ILE H 87 CYS H 5.0 1.00E+00 #good for hiv2ma
86 TRP H 88 ILE H 5.0 1.00E+00 #good for hiv2ma
87 CYS H 89 HISB H 5.0 1.00E+00 #good for hiv2ma
88 ILE H 90 ALA H 5.0 1.00E+00 #good for hiv2ma
89 HISB H 91 GLU  H 5.0 1.00E+00 #good for hiv2ma
90 ALA H 92 GLU H 5.0 1.00E+00 #good for hiv2ma

# NH(i)-NH(i+3)
72 SER H 75 LEU H 5.0 1.00E+00 #good for hiv2ma
73 GLU  H 76 LYS  H 5.0 1.00E+00 #good for hiv2ma
75 LEU H 78 LEU H 5.0 1.00E+00 #good for hiv2ma
76 LYS  H 79 PHE H 5.0 1.00E+00 #good for hiv2ma
77 SER H 80 ASN H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+1)
72 SER HA 73 GLU  H 2.7 1.00E+00 #good for hiv2ma 

# bH(i)-NH(i+2)
72 SER HB2 74 ASN  H 5.0 1.00E+00 #74-H is not observed

# aH(i)-NH(i+3)
73 GLU  HA 76 LYS  H 5.0 1.00E+00 #good for hiv2ma  
74 ASN  HA 77 SER H 5.0 1.00E+00 #good for hiv2ma
75 LEU HA 78 LEU H 5.0 1.00E+00 #good for hiv2ma
76 LYS  HA 79 PHE H 5.0 1.00E+00 #good for hiv2ma
77 SER HA 80 ASN H 5.0 1.00E+00 #good for hiv2ma
78 LEU HA 81 THR H 5.0 1.00E+00 #good for hiv2ma
79 PHE HA 82 VAL H 5.0 1.00E+00 #good for hiv2ma
80 ASN HA 83 CYS H 5.0 1.00E+00 #good for hiv2ma
81 THR HA 84 VAL H 5.0 1.00E+00 #good for hiv2ma
82 VAL HA 85 ILE H 5.0 1.00E+00 #good for hiv2ma
83 CYS HA 86 TRP H 5.0 1.00E+00 #good for hiv2ma
84 VAL HA 87 CYS H 5.0 1.00E+00 #good for hiv2ma 
85 ILE HA 88 ILE H 5.0 1.00E+00 #good for hiv2ma   
86 TRP HA 89 HISB H 5.0 1.00E+00 #good for hiv2ma
87 CYS HA 90 ALA H 5.0 1.00E+00 #good for hiv2ma
88 ILE HA 91 GLU  H 5.0 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+4)
75 LEU HA 79 PHE H 5.0 1.00E+00 #good for hiv2ma
76 LYS  HA 80 ASN H 5.0 1.00E+00 #good for hiv2ma 
80 ASN HA 84 VAL H 5.0 1.00E+00 #good for hiv2ma 
81      THR     HA      85      ILE     H       5.0     1.00E+00 #good for hiv2ma
82 VAL HA 86 TRP H 5.0 1.00E+00 #good for hiv2ma   
85 ILE HA 89 HISB H 5.0 1.00E+00 #good for hiv2ma 
86 TRP HA 90 ALA H 5.0 1.00E+00 #good for hiv2ma 

# aH(i)-bH(i+3)
73 GLU  HA 76 LYS  QB 3.3 1.00E+00 #good for hiv2ma 
74 ASN  HA 77 SER QB 3.3 1.00E+00 #good for hiv2ma
75 LEU HA 78 LEU QB 3.3 1.00E+00 #good for hiv2ma
76 LYS  HA 79 PHE QB 3.3 1.00E+00 #good for hiv2ma
77 SER HA 80 ASN QB 3.3 1.00E+00 #good for hiv2ma
78 LEU HA 81 THR HB 3.3 1.00E+00 #good for hiv2ma
79 PHE HA 82 VAL HB 3.3 1.00E+00 #good for hiv2ma
80 ASN HA 83 CYS QB 3.3 1.00E+00 #good for hiv2ma
81 THR HA 84 VAL HB 3.3 1.00E+00 #good for hiv2ma
82 VAL HA 85 ILE HB 3.3 1.00E+00 #good for hiv2ma
83 CYS HA 86 TRP QB 3.3 1.00E+00 #good for hiv2ma
84 VAL HA 87 CYS QB 3.3 1.00E+00 #good for hiv2ma
85 ILE HA 88 ILE HB 3.3 1.00E+00 #good for hiv2ma
86 TRP HA 89 HISB QB 3.3 1.00E+00 #good for hiv2ma
87 CYS HA 90 ALA QB 3.3 1.00E+00 #good for hiv2ma

#====================================================
# Linker (93-95)
#====================================================
91      GLU  H 92 GLU H 2.7 1.00E+00 #good for hiv2ma 
92 GLU HA 93 LYS  H 2.7 1.00E+00 #good for hiv2ma
93 LYS  HA 94 VAL H 2.7 1.00E+00 #good for hiv2ma
94 VAL HA 95 LYS  H 2.7 1.00E+00 #good for hiv2ma
95 LYS  H 96 ASP  H 2.7 1.00E+00 #good for hiv2ma

#===============================================
#Parallel b-sheet
#===============================================

# aH(i)-aH(j)
19 ILE HA 95 LYS  HA 5.0 1.00E+00 #good for hiv2ma 

# NH(i)-NH(i+1)
95 LYS  H 96 ASP  H 2.9 1.00E+00 #good for hiv2ma

# aH(i)-NH(i+1)
94 VAL HA 95 LYS  H 2.7 1.00E+00 #good for hiv2ma 
94 VAL HA 96 ASP  H 5.0 1.00E+00 #good for hiv2ma
96 ASP  HA 97 THR H 2.7 1.00E+00 #good for hiv2ma

# aH(i)-NH(j)
20 ARG  H 96 ASP  HA 2.7 1.00E+00 #good for hiv2ma
97 THR H 21 LEU HA 5.0 1.00E+00 #good for hiv2ma
97 THR H 23 PRO HD3 5.0 1.00E+00 #good for hiv2ma

# NH(i)-NH(j)
20 ARG  H 97 THR H 5.0 1.00E+00 #good for hiv2ma
20 ARG  H 96 ASP  H 5.0 1.00E+00 #good for hiv2ma

#============================== 
# Helix VII (residues 96-122)
#==============================

# H(i)-H(i+1)
97 THR H 98 GLU  H 2.9 1.00E+00 #good for hiv2ma
98 GLU  H 99 GLY  H 2.9 1.00E+00 #good for hiv2ma
99 GLY  H 100 ALA H 2.9 1.00E+00 #good for hiv2ma
100 ALA H 101 LYS H 2.9 1.00E+00 #good for hiv2ma
101 LYS H 102 GLN  H 2.9 1.00E+00 #good for hiv2ma
102 GLN  H 103 ILE  H 2.9 1.00E+00 #good for hiv2ma
103 ILE  H 104 VAL H 2.9 1.00E+00 #good for hiv2ma
104 VAL H 105 ARG  H 2.9 1.00E+00 #good for hiv2ma
105 ARG  H 106 ARG  H 2.9 1.00E+00 #good for hiv2ma
106 ARG  H 107 HISB  H 2.9 1.00E+00 #good for hiv2ma
107 HISB  H 108 LEU H 2.9 1.00E+00 #good for hiv2ma
108 LEU H 109 VAL H 2.9 1.00E+00 #good for hiv2ma
109 VAL H 110 ALA  H 2.9 1.00E+00 #good for hiv2ma
110 ALA  H 111 GLU H 2.9 1.00E+01 #good for hiv2ma
111 GLU H 112 THR  H 2.9 1.00E+00 #good for hiv2ma
112 THR  H 113 GLY  H 2.9 1.00E+00 #good for hiv2ma
113 GLY  H 114 THR  H 2.9 1.00E+00 #good for hiv2ma
114 THR  H 115 ALA H 2.9 1.00E+00 #good for hiv2ma
115 ALA H 116 GLU H 2.9 1.00E+00 #Not assigned for hiv2ma
116 GLU H 117 LYS H 2.9 1.00E+00 #Not assigned for hiv2ma
117 LYS H 118 MET H 2.9 1.00E+00 #Not assigned for hiv2ma

# H(i)-H(i+2)
97 THR H 99 GLY  H 5.0 1.00E+00 #good for hiv2ma
98 GLU  H 100 ALA H 5.0 1.00E+00 #good for hiv2ma
99 GLY  H 101 LYS H 5.0 1.00E+00 #good for hiv2ma
100 ALA H 102 GLN  H 5.0 1.00E+00 #good for hiv2ma
101 LYS H 103 ILE  H 5.0 1.00E+00 #good for hiv2ma
102 GLN  H 104 VAL H 5.0 1.00E+00 #good for hiv2ma
103 ILE  H 105 ARG  H 5.0 1.00E+00 #good for hiv2ma
104 VAL H 106 ARG  H 5.0 1.00E+00 #good for hiv2ma
105 ARG  H 107 HISB  H 5.0 1.00E+00 #good for hiv2ma
106 ARG  H 108 LEU H 5.0 1.00E+00 #good for hiv2ma
107 HISB  H 109 VAL H 5.0 1.00E+00 #good for hiv2ma
108 LEU H 110 ALA  H 5.0 1.00E+00 #good for hiv2ma
109 VAL H 111 GLU H 5.0 1.00E+00 #good for hiv2ma
110 ALA  H 112 THR  H 5.0 1.00E+00 #good for hiv2ma
111 GLU H 113 GLY  H 5.0 1.00E+00 #good for hiv2ma
112 THR  H 114 THR  H 5.0 1.00E+00 #good for hiv2ma
113 GLY  H 115 ALA H 5.0 1.00E+00 #good for hiv2ma
114 THR  H 116 GLU H 5.0 1.00E+00 #Not assigned for hiv2ma 
115 ALA H 117 LYS H 5.0 1.00E+00 #Not assigned for hiv2ma
116 GLU H 118 MET H 5.0 1.00E+00 #Not assigned for hiv2ma

# H(i)-H(i+3)
96      ASP     H       99      GLY     H       5.0     1.00E+00 #good for hiv2ma
97      THR     H       99      GLY     H       5.0     1.00E+00 #good for hiv2ma
98 GLU  H 101 LYS H 5.0 1.00E+00 #good for hiv2ma 
99 GLY  H 102 GLN  H 5.0 1.00E+00 #good for hiv2ma
100 ALA H 103 ILE  H 5.0 1.00E+00 #good for hiv2ma
101     LYS     H       104     VAL     H       5.0     1.00E+00 #good for hiv2ma
102 GLN  H 105 ARG  H 5.0 1.00E+00 #good for hiv2ma
103 ILE  H 106 ARG  H 5.0 1.00E+00 #good for hiv2ma
104     VAL     H       107     HISB H       5.0     1.00E+00 #good for hiv2ma
105     ARG     H       108     LEU     H       5.0     1.00E+00 #good for hiv2ma
106     ARG     H       109     VAL     H       5.0     1.00E+00 #good for hiv2ma
107     HISB    H       110     ALA     H       5.0     1.00E+00 #good for hiv2ma
108     LEU     H       111     GLU     H       5.0     1.00E+00 #good for hiv2ma

# H(i)-H(i+4)
96 ASP  H 100 ALA H 5.0 1.00E+00 #good for hiv2ma

# aN(i)-H(i+3)
97 THR HA 100 ALA H 5.0 1.00E+00 #good for hiv2ma
98 GLU  HA 101 LYS H 5.0 1.00E+00 #good for hiv2ma
99 GLY  HA 102 GLN  H 5.0 1.00E+00 #good for hiv2ma
100 ALA HA 103 ILE  H 5.0 1.00E+00 #good for hiv2ma
101 LYS HA 104 VAL H 5.0 1.00E+00 #good for hiv2ma
102 GLN HA 105 ARG H 5.0 1.00E+00 #good for hiv2ma
103 ILE  HA 106 ARG  H 5.0 1.00E+00 #good for hiv2ma
104 VAL HA 107 HISB  H 5.0 1.00E+00 #good for hiv2ma
105     ARG     HA      108     LEU     H       5.0     1.00E+00 #good for hiv2ma
106     ARG     HA      109     VAL     H       5.0     1.00E+00 #good for hiv2ma

# aN(i)-H(i+4)
98 GLU  HA 102 GLN  H 5.0 1.00E+00 #good for hiv2ma 
101 LYS HA 105 ARG  H 5.0 1.00E+00 #good for hiv2ma

# aN(i)-bN(i+3)
97 THR HA 100 ALA QB 3.3 1.00E+00 #good for hiv2ma
98 GLU  HA 101 LYS QB 3.3 1.00E+00 #good for hiv2ma
99 GLY  HA 102 GLN  QB 3.3 1.00E+00 #good for hiv2ma
100 ALA HA 103 ILE  HB 3.3 1.00E+00 #good for hiv2ma
101 LYS HA 104 VAL HB 3.3 1.00E+00 #good for hiv2ma
102 GLN  HA 105 ARG  QB 3.3 1.00E+00 #good for hiv2ma
103 ILE  HA 106 ARG  QB 3.3 1.00E+00 #good for hiv2ma
104 VAL HA 107 HISB  QB 3.3 1.00E+00 #good for hiv2ma
105 ARG  HA 108 LEU QB 3.3 1.00E+00 #good for hiv2ma
106 ARG  HA 109 VAL QB 3.3 1.00E+00 #good for hiv2ma
107     HISB    HA      110     ALA     QB      3.3     1.00E+00 #good for hiv2ma 
108 LEU HA 111 GLU QB 3.3 1.00E+00 #good for hiv2ma
109 VAL  HA 112 THR  HB 3.3 1.00E+00 #good for hiv2ma
111 GLU HA 114 THR  HB 5.0 1.00E-01 #good for hiv2ma
112 THR  HA 115 ALA QB 5.0 1.00E-01 #good for hiv2ma

#################################################################################

#ASN 5
#5 ASN H 5 ASN QB 2.7 1.00E+00
#5 ASN HA 6 SER H 2.7 1.00E+00
#5 ASN QB 6 SER H 2.7 1.00E+00
#5 ASN QB 7 VAL H 5.0 1.00E+00
#5 ASN QB 13 ALA QB 3.3 1.00E+00
#5 ASN QB 31 LEU QD2 3.3 1.00E+00

##SER 6
#6 SER H 7 VAL H 2.9 1.00E+00
#6 SER QB 49 SER H 5.0 1.00E+00
#6 SER QB 52 GLU  H 5.0 1.00E+00

#VAL 7
7 VAL H 7 VAL HB 2.7 1.00E+00 #good for hiv2ma
7 VAL H 8 LEU H 2.7 1.00E+00 #good for hiv2ma
7 VAL HB 8 LEU H 2.7 1.00E+00 #good for hiv2ma
7 VAL HB 34 ILE QG2 3.3 1.00E+00 #good for hiv2ma
7 VAL HB 34 ILE QD1 5.0 1.00E+00 #good for hiv2ma
7 VAL QG2 34 ILE QG2 3.3 1.00E+00 #good for hiv2ma
7 VAL QG1 34 ILE QG2 3.3 1.00E+00 #good for hiv2ma
7 VAL QG1 51 LEU QD1 5.0 1.00E+00 #good for hiv2ma
7 VAL QG2 51 LEU QD1 5.0 1.00E+00 #good for hiv2ma
7 VAL HA 52 GLU  HA 2.7 1.00E+00 #good for hiv2ma
7       VAL     HA      52      GLU     QG      3.3     1.00E+00 #good for hiv2ma
7       VAL     QG1     52      GLU     HA      3.3     1.00E+00 #good for hiv2ma
7 VAL QG1 85 ILE QG1 5.0 1.00E+00 #good for hiv2ma
7 VAL QG1 85 ILE QG2 5.0 1.00E+00 #good for hiv2ma
7       VAL     QG1     85      ILE     QD1     5.0     1.00E+00 #good for hiv2ma
7 VAL QG1 89 HISB HE1 5.0 1.00E+00 #good for hiv2ma

#LEU 8
8 LEU HA 8 LEU QD2 2.7 1.00E+00 #good for hiv2ma
8 LEU HG 8 LEU H 3.3 1.00E+00 #good for hiv2ma (Defines stereo & orientation)
8 LEU HA 9 ARG H 2.7 1.00E+00 #good for hiv2ma
8       LEU     QD2     9       ARG     H       3.3     1.00E+00 #good for hiv2ma
8 LEU HB3 13 ALA H 3.3 1.00E+00 #good for hiv2ma
8 LEU QD1 13 ALA H 5.0 1.00E+00 #very weak for hiv2ma 
8 LEU QD1 13 ALA HA 2.7 1.00E+00 #good for hiv2ma
8       LEU     QD2     13      ALA     HA      5.0     1.00E+00 #good for hiv2ma
8 LEU QB 13 ALA QB 5.0 1.00E+00 #good for hiv2ma
8 LEU QD1 16 LEU H 5.0 1.00E+00 #overlap of 8 and 16-methyls
8 LEU QD2 16 LEU H 5.0 1.00E+00 #overlap of 8 and 16-methyls
8 LEU QD1 16 LEU HG 2.7 1.00E+00 #good for hiv2ma
8       LEU     QD1     16      LEU     HB2     3.3     1.00E+00 #good for hiv2ma
8       LEU     QD1     16      LEU     HB3     3.3     1.00E+00 #good for hiv2ma
8 LEU HG 34 ILE QD1 3.3 1.00E+00 #good for hiv2ma
8 LEU QD1 34 ILE QD1 3.3 1.00E+00 #good for hiv2ma
8 LEU QD2 85 ILE QD1 5.0 1.00E+00 #good for hiv2ma
8 LEU QD2 89 HISB HE1 2.7 1.00E+00 #good for hiv2ma

#ARG 9
9       ARG HA 9       ARG HB2 2.7 1.00E+00 #good for hiv2ma
9 ARG HA 9 ARG HB3 2.7 1.00E+00 #good for hiv2ma
9 ARG H 9 ARG HB3 2.7 1.00E+00 #good for hiv2ma
9 ARG HB2 10 GLY H 5.5 1.00E+00 #good for hiv2ma
9       ARG     QG      12      LYS     QG      2.7     1.00E+00 #good for hiv2ma
9       ARG     QD      12      LYS     QD      3.3     1.00E+00 #good for hiv2ma
9 ARG H 13 ALA H 5.0 1.00E+00 #good for hiv2ma
9 ARG HB2 12 LYS H 5.0 1.00E+00 #good for hiv2ma
9 ARG HB3 12 LYS H 5.0 1.00E+00 #good for hiv2ma
9 ARG H 89 HISB HE1 5.0 1.00E+00 #good for hiv2ma

#GLY 10
10 GLY H 13 ALA QB 5.5 1.00E+00 # good for hiv2ma (v.wk. but clear in 15N-NOESY)

#LYS 11

#LYS 12
12 LYS H 12 LYS HB2 2.7 1.00E+00 #good for hiv2ma
12 LYS H 12 LYS HG3 2.7 1.00E+00 #good for hiv2ma
12 LYS  HA 88 ILE QG2 3.3 1.00E+00 #good for hiv2ma

#ALA 13 
13 ALA QB 14 ASP H 3.3 1.00E+00 #good for hiv2ma
13      ALA     HA      16      LEU     QB      5.0     1.00E+00 #good for hiv2ma

#LEU 16
16 LEU QD1 16 LEU HB3 3.3 1.00E+00 #good for hiv2ma
16      LEU     HA      16      LEU     HG      5.5     1.00E+00 #v.weak for hiv2ma (defines chirality)
16      LEU     HA      16      LEU     HB2     3.3     1.00E+00 #good for hiv2ma (defines chirality)
16      LEU     HA      16      LEU     HB3     5.0     1.00E+00 #good for hiv2ma (defines chirality)
16      LEU     HB3     17      GLU     H       3.3     1.00E+00 #good for hiv2ma
16      LEU     QD2     19      ILE     QD1     3.3     1.00E+00 #good for hiv2ma
16 LEU HA 19 ILE QD1 3.3 1.00E+00 #good for hiv2ma
16      LEU     HA      29      TYR     HD2     5.5     1.00E+00 #good for hiv2ma
16      LEU     QD1     29      TYR     HB3     2.7     1.00E+00 #good for hiv2ma
16      LEU     QD2     29      TYR     HB2     2.7     1.00E+00 #good for hiv2ma
16      LEU     QD2     29      TYR     HB3     2.7     1.00E+00 #good for hiv2ma
16      LEU     H       88      ILE     QD1     5.0     1.00E+00 #good for hiv2ma
16 LEU H 88 ILE QG1 5.0 1.00E+00 #good for hiv2ma
16 LEU H 88 ILE QG2 5.0 1.00E+00 #good for hiv2ma
16 LEU HA 88 ILE QD1 5.0 1.00E+00 #good for hiv2ma

#GLU 17
17 GLU QB 18 ARG H 3.3 1.00E+00 #good for hiv2ma
17 GLU  HA 29 TYR  HB2 5.0 1.00E+00 #good for hiv2ma

#ARG 18
18 ARG HA 28 LYS QD 3.3 1.00E+00 #good for hiv2ma
18 ARG HA 28 LYS QE 5.0 1.00E+00 #good for hiv2ma

#ILE 19
19 ILE H 28 LYS QB 5.0 1.00E+00 #good for hiv2ma 
19 ILE H 29 TYR HD2 5.0 1.00E+00 #good for hiv2ma
19 ILE HB 29 TYR HD2 2.7 1.00E+00 #good for hiv2ma
19 ILE QG2 29 TYR HD2 2.7 1.00E+00 #good for hiv2ma
19 ILE QG2 29 TYR HE2 2.7 1.00E+00 #good for hiv2ma
19 ILE QG2 29 TYR H 5.0 1.00E+00 #good for hiv2ma
19 ILE QG2 84 VAL QG2 5.0 1.00E+00 #good for hiv2ma
19 ILE QG2 84 VAL QG1 5.0 1.00E+00 #good for hiv2ma
19 ILE QD1 84 VAL QG1 2.7 1.00E+00 #good for hiv2ma
19 ILE HG12 94 VAL QG2 3.3 1.00E+00 #good for hiv2ma Confirm stereo VAL 94
19 ILE QD1 94 VAL QG2 2.7 1.00E+00 #good for hiv2ma
19 ILE QG2 96 ASP HA 2.7 1.00E+00 #good for hiv2ma
19 ILE QG2 96 ASP H 5.0 1.00E+00 #good for hiv2ma
19 ILE QG2 97 THR H 5.0 1.00E+00 #good for hiv2ma

#ARG 20
20 ARG  HA 28 LYS  HA 2.7 1.00E+00 #good for hiv2ma 
20      ARG     QB      22      ARG     H       3.3     1.00E+00 #good for hiv2ma

#LEU 21
21 LEU HA 21 LEU QD2 2.7 1.00E+0  #good for hiv2ma
21 LEU HG 21 LEU H 2.7 1.00E+00 #Very strong. Defines chirality
21 LEU HG 28 LYS HA 5.0 1.00E+00 #good for hiv2ma
21      LEU     QD1     28      LYS     H       5.0     1.00E+00 #good for hiv2ma
21 LEU QD2 29 TYR QE 3.3 1.00E+00 #good for hiv2ma
21 LEU QD2 29 TYR QD 3.3 1.00E+00 #good for hiv2ma
21 LEU QD2 29 TYR HA 3.3 1.00E+00 #good for hiv2ma
21 LEU QD2 29 TYR H 5.0 1.00E+00 #good for hiv2ma
21 LEU QD2 33 HISB HE1 5.0 1.00E+00 #good for hiv2ma
21 LEU QD1 33 HISB HE1 3.3 1.00E+00 #good for hiv2ma
21 LEU HA 97 THR H 5.0 1.00E+00 #good for hiv2ma

#ARG 22
22      ARG     HA      23      PRO     QD      2.7     1.00E+00 #good for hiv2ma
22      ARG     QB      23      PRO     QD      2.7     1.00E+00 #good for hiv2ma
22 ARG H 96 ASP HB2 5.0 1.00E+00 #good for hiv2ma
22 ARG H 96 ASP HB3 5.0 1.00E+00 #good for hiv2ma
22 ARG H 97 THR H 5.0 1.00E+00 #good for hiv2ma
22 ARG HA 97 THR H 5.0 1.00E+00 #good for hiv2ma
22 ARG HA 97 THR HB 5.0 1.00E+00 #good for hiv2ma

#PRO 23
23 PRO HB2 24 GLY H 3.3 1.00E+00 #good for hiv2ma
23 PRO HD2 24 GLY H 5.0 1.00E+00 #good for hiv2ma
23 PRO HA 96 ASP HB2 3.3 1.00E+00 #good for hiv2ma
23 PRO HA 96 ASP HB3 3.3 1.00E+00 #good for hiv2ma
23 PRO HA 97 THR H 5.0 1.00E+00 #good for hiv2ma
23      PRO     QD      98      GLU     QG      3.3     1.00E+00 #good for hiv2ma

#GLY 25
25      GLY     H       22      ARG     QB      3.3     1.00E+00 #good for hiv2ma

#LYS 27
27 LYS H 27 LYS QB 2.7 1.00E+00 #good for hiv2ma

#LYS 28
28      LYS     H       27      LYS     HA      2.7     1.00E+00 #good for hiv2ma

#TYR 29
29 TYR H 29 TYR HD2 3.3 1.00E+00 #good for hiv2ma
29 TYR HD1 33 HISB HD2 5.0 1.00E+00 #good for hiv2ma
29      TYR     HE1     33      HISB    HD2     5.0     1.00E+00 #good for hiv2ma
29 TYR HA 33 HISB HE1 3.3 1.00E+00 #good for hiv2ma
29 TYR HD1 33 HISB QB 2.7 1.00E+00 #good for hiv2ma
29      TYR     HE1     33      HISB    QB      3.3     1.00E+00 #good for hiv2ma
29 TYR HA 33 HISB QB 5.0 1.00E+00 #good for hiv2ma
29 TYR HE1 81 THR HA 3.3 1.00E+00 #good for hiv2ma
29 TYR HE1 81 THR QG2 3.3 1.00E+00 #good for hiv2ma
29 TYR HD1 81 THR QG2 5.0 1.00E+00 #good for hiv2ma
29 TYR HE2 84 VAL QG1 5.0 1.00E+00 #good for hiv2ma
29 TYR HE2 84 VAL QG2 5.0 1.00E+00 #good for hiv2ma
29 TYR HE1 84 VAL HB 5.0 1.00E+00 #good for hiv2ma
29 TYR HE2 97 THR H 5.0 1.00E+00 #good for hiv2ma
29 TYR HE2 97 THR HA 5.0 1.00E+00 #good for hiv2ma
29 TYR HE2 97 THR QG2 5.0 1.00E+00 #good for hiv2ma

#ARG 30
30 ARG  H 33 HISB HE1 3.3 1.00E+00 #good for hiv2ma
 30 ARG  QB 33 HISB HE1 3.3 1.00E+00 #good for hiv2ma (clear in 2D NOESY) 

#LEU 31
31 LEU HA 31 LEU QQD 2.7 1.00E+00 #good for hiv2ma
31 LEU H 31 LEU QD1 3.3 1.00E+00 #good for hiv2ma
31 LEU HA 34 ILE QD1 3.3 1.00E+00 #good for hiv2ma
31 LEU QQD 34 ILE QD1 5.0 1.00E+00 #good for hiv2ma

#HISB 33
33 HISB HD2 33 HISB H 5.0 1.00E+00 #good for hiv2ma
33 HISB HD2 33 HISB HA 2.9 1.00E+00 #good for hiv2ma
33 HISB HA 36 TRP HE3 5.0 1.00E+00 #good for hiv2ma

#ILE 34
34 ILE H 34 ILE HB 2.7 1.00E+00 #good for hiv2ma
34 ILE HB 35 VAL H 2.7 1.00E+00 #good for hiv2ma
34 ILE QG2 35 VAL QG2 5.0 1.00E+00 #good for hiv2ma
34      ILE     HA      37      ALA     QB      3.3     1.00E+00 #good for hiv2ma
34 ILE HA 81 THR QG2 5.0 1.00E+00 #good for hiv2ma
34      ILE     HA      85      ILE     QD1     5.0     1.00E+00 #good for hiv2ma
34      ILE     HG12    85      ILE     QD1     5.0     1.00E+00 #good for hiv2ma
34 ILE QD1 85 ILE QD1 3.3 1.00E+00 #good for hiv2ma
34 ILE QG2 85 ILE QD1 3.3 1.00E+00 #good for hiv2ma

#VAL 35 
35 VAL HA 35 VAL QG1 2.7 1.00E+00 #good for hiv2ma
35 VAL HA 35 VAL QG2 2.7 1.00E+00 #good for hiv2ma
35 VAL H 35 VAL QG2 2.7 1.00E+00 #good for hiv2ma
35 VAL H 35 VAL HB 2.7 1.00E+00 #good for hiv2ma
35 VAL HB 36 TRP H 2.7 1.00E+00 #good for hiv2ma
35      VAL     HA      38      ALA     QB      3.3     1.00E+00 #good for hiv2ma
35      VAL     QG1     38      ALA     QB      5.0     1.00E+00 #good for hiv2ma
35      VAL     QG2     38      ALA     QB      5.0     1.00E+00 #good for hiv2ma

#TRP 36
36 TRP HE3 37 ALA H 3.3 1.00E+00 #good for hiv2ma
36      TRP     HZ2     40      LYS     QE      5.0     1.00E+00 #good for hiv2ma
36 TRP HZ2 74 ASN  HA 5.0 1.00E+00 #good for hiv2ma
36      TRP     HZ2     74      ASN     HB3     5.0     1.00E+00 #good for hiv2ma
36      TRP     HH2     74      ASN     HA      5.0     1.00E+00 #good for hiv2ma
36 TRP HH2 78 LEU H 3.3 1.00E+00 #good for hiv2ma
36 TRP HZ3 78 LEU H 3.3 1.00E+00 #good for hiv2ma
36 TRP HZ3 78 LEU HA 2.7 1.00E+00 #good for hiv2ma
36 TRP HH2 78 LEU HA 5.0 1.00E+00 #good for hiv2ma
36 TRP HZ3 78 LEU QD1 5.0 1.00E+00 #good for hiv2ma
36      TRP     HE3     78      LEU     QD1     5.0     1.00E+00 #good for hiv2ma
36 TRP HZ3 81 THR H 5.0 1.00E+00 #good for hiv2ma
36      TRP     HE3     81      THR     QG2     5.0     1.00E+00 #good for hiv2ma

#ALA 37
37 ALA QB 38 ALA H 3.3 1.00E+00 #good for hiv2ma  
37 ALA HA 78 LEU QD1 2.7 1.00E+00 #good for hiv2ma
37 ALA QB 78 LEU QD1 3.3 1.00E+00 #good for hiv2ma
37 ALA QB 81 THR QG2 3.3 1.00E+00 #good for hiv2ma
37 ALA QB 81 THR HB 5.0 1.00E+00 #good for hiv2ma

#ALA 38
38      ALA     QB      48      GLU     QB      2.7     1.00E+00 #good for hiv2ma
38 ALA HA 51 LEU QD1 2.7 1.00E+00 #good for hiv2ma
38 ALA H 51 LEU QD1 3.3 1.00E+00 #good for hiv2ma
38      ALA     QB      51      LEU     QD1     3.3     1.00E+00 #good for hiv2ma

#LYS  40
40 LYS  QB 78 LEU QD1 3.3 1.00E+00 #good for hiv2ma

#LEU 41
41      LEU     HG      41      LEU     H       5.0     1.00E+00 #good for hiv2-ma (weak defines chirality)
41      LEU     HA      44      PHE     HD1     3.3     1.00E+00 #good for hiv2ma
41 LEU HA 46 LEU HB2 3.3 1.00E+00 #good for hiv2ma
41      LEU     QD2     46      LEU     HB2     3.3     1.00E+00 #good for hiv2ma
41 LEU HA 46 LEU QD1 5.0 1.00E+00 #good for hiv2ma
41      LEU     HA      46      LEU     QD2     5.0     1.00E+00 #good for hiv2ma
41 LEU QD1 48 GLU HA 2.7 1.00E+00 #good for hiv2ma
41 LEU QD1 48 GLU HB3 5.0 1.00E+00 #good for hiv2ma
41 LEU QD1 51 LEU HG 2.7 1.00E+00 #good for hiv2ma
41 LEU QD1 51 LEU QD2 3.3 1.00E+00 #good for hiv2ma
41 LEU QD1 60 ILE QD1 3.3 1.00E+00 #good for hiv2ma
41 LEU QD2 64 LEU QD1 5.0 1.00E+00 #good for hiv2ma
41 LEU H 78 LEU QD1 5.0 1.00E+00 #good for hiv2ma
41 LEU QD2 78 LEU QD1 5.0 1.00E+00 #good for hiv2ma
41 LEU QD2 78 LEU QD2 5.0 1.00E+00 #good for hiv2ma
41 LEU HG 38 ALA HA 5.0 1.00E+00 #good for hiv2ma

#ASP 42
42 ASP  H 48 GLU HB3 5.0 1.00E+00 #good for hiv2ma

#PHE 44
44 PHE HB2 44 PHE H 2.7 1.00E+00 #good for hiv2ma
44 PHE HB3 46 LEU QD1 5.0 1.00E+00 #good for hiv2ma
44 PHE QE 75 LEU HA 5.0 1.00E+00 #good for hiv2ma
44 PHE QE 75 LEU QD1 5.0 1.00E+00 #good for hiv2ma

#LEU 46
46 LEU HB2 46 LEU H 2.7 1.00E+00 #good for hiv2ma
46      LEU     HB3     46      LEU     H       5.0     1.00E+00 #good for hiv2ma
46 LEU HA 46 LEU QD2 3.3 1.00E+00 #good for hiv2ma #(weak, defines chirality) 
46 LEU HA 46 LEU QD2 5.0 1.00E+00 #good for hiv2ma #(defines chirality)
46 LEU H 46 LEU QD1 5.0 1.00E+00 #good for hiv2ma #(defines chirality)
46      LEU     H       46      LEU     HG      3.3     1.00E+00 #good for hiv2ma
46      LEU     HA      46      LEU     HG      5.0     1.00E+00 #good for hiv2ma
46 LEU QD2 47 ALA H 3.3 1.00E+00 #good for hiv2ma 
46 LEU QD2 50 LEU QD1 3.3 1.00E+00 #good for hiv2ma
46 LEU QD1 60 ILE HA 3.3 1.00E+00 #good for hiv2ma
46 LEU QD1 60 ILE QG2 5.0 1.00E+00 #good for hiv2ma
46 LEU QD2 63 VAL HB 5.0 1.00E+00 #good for hiv2ma

#ALA 47 
47 ALA HA 49 SER H 5.0 1.00E+00 #good for hiv2ma  
47 ALA QB 49 SER H 2.7 1.00E+00 #good for hiv2ma
47 ALA QB 50 LEU QD1 5.0 1.00E+00 #good for hiv2ma
47 ALA H 50 LEU QD1 5.0 1.00E+00 #good for hiv2ma
47 ALA QB 50 LEU H 5.0 1.00E+00 #good for hiv2ma

#SER 49
49      SER     H       50      LEU     HG      5.0     1.00E+00 #good for hiv2ma
49      SER     HA      52      GLU     QG      3.3     1.00E+00 #good for hiv2ma
49      SER     QB      52      GLU     QG      5.0     1.00E+00 #good for hiv2ma

#LEU 50
50 LEU H 50 LEU HG 2.7 1.00E+00 #good for hiv2ma
50 LEU HA 50 LEU HG 3.3 1.00E+00 #good for hiv2ma
50 LEU HA 50 LEU QD2 2.7 1.00E+00 #good for hiv2ma
50 LEU H 50 LEU HB2 2.7 1.00E+00 #good for hiv2ma
50 LEU HA 56 GLY HA3 3.3 1.00E+00 #good for hiv2ma
50 LEU QD2 56 GLY HA3 3.3 1.00E+00 #good for hiv2ma
50 LEU QD2 56 GLY HA2 3.3 1.00E+00 #good for hiv2ma

#LEU 51
51 LEU HA 51 LEU QD2 2.7 1.00E+00 #good for hiv2ma
51 LEU HG 51 LEU H 3.3 1.00E+00 #good for hiv2ma
51 LEU HG 51 LEU HA 3.3 1.00E+00 #good for hiv2ma
51 LEU QD2 57 CYS HA 5.0 1.00E+00 #good for hiv2ma
51 LEU HA 57 CYS HA 5.0 1.00E+00 #good for hiv2ma
51 LEU HA 60 ILE QD1 5.0 1.00E+00 #good for hiv2ma
51 LEU HG 60 ILE QD1 5.0 1.00E+00 #good for hiv2ma
51 LEU QD2 60 ILE QD1 3.3 1.00E+00 #good for hiv2ma
51      LEU     HA      85      ILE     QG2     5.0     1.00E+00 #good for hiv2ma
51 LEU QD2 85 ILE QD1 2.7 1.00E+00 #good for hiv2ma 

#SER 53          
53 SER HA 53 SER QB 2.7 1.00E+00 #good for hiv2ma (helix cap)
53 SER QB 56 GLY H 5.0 1.00E+00 #good for hiv2ma
53 SER HA 89 HISB HD2 5.0 1.00E+00 #good for hiv2ma

#LYS 54
54 LYS HA 86 TRP HD1 3.3 1.00E+00 #good for hiv2ma
54      LYS     QD      86      TRP     HZ2     5.0     1.00E+00 #good for hiv2ma
54      LYS     QG      86      TRP     HE1     5.0     1.00E+00 #good for hiv2ma
54      LYS     QD      86      TRP     HE1     5.0     1.00E+00 #good for hiv2ma  
54 LYS HA 89 HISB HB2 3.3 1.00E+00 #good for hiv2ma
54 LYS HA 89 HISB HB3 5.0 1.00E+00 #good for hiv2ma
54 LYS HA 89 HISB HD2 3.3 1.00E+00 #good for hiv2ma
54 LYS H 89 HISB HD2 5.0 1.00E+00 #good for hiv2ma
54 LYS H 89 HISB HB3 3.3 1.00E+00 #good for hiv2ma

#GLU  55

#GLY  56
56      GLY     H       50      LEU     QD2     5.0     1.00E+00 #good for hiv2ma

#CYS 57
57      CYS     H       86      TRP     HD1     5.0     1.00E+00 #good for hiv2ma
57 CYS HB2 86 TRP HD1 2.7 1.00E+00 #good for hiv2ma
57 CYS HB3 86 TRP H 5.0 1.00E+00 #good for hiv2ma
57 CYS HB2 89 HISB HD2 5.0 1.00E+00 #good for hiv2ma

#GLN 58 
58 GLN  H 86 TRP HD1 3.3 1.00E+00 #good for hiv2ma
58 GLN  H 86 TRP HE1 5.0 1.00E+00 #good for hiv2ma
58      GLN     QB      86      TRP     HE1     5.0     1.00E+00 #good for hiv2ma
58      GLN     QG      86      TRP     HE1     5.0     1.00E+00 #good for hiv2ma
58      GLN     QB      86      TRP     HD1     5.0     1.00E+00 #good for hiv2ma
58      GLN     QG      86      TRP     HD1     5.0     1.00E+00 #good for hiv2ma (very close in SIV-MA x-ray struct.) 

#ILE 60
60 ILE H 60 ILE QD1 5.0 1.00E+00 #good for hiv2ma
60 ILE H 60 ILE HB 3.3 1.00E+00 #good for hiv2ma
60      ILE     H       60      ILE     HG13    2.7     1.00E+00 #good for hiv2ma
60 ILE QG2 61 LEU H 5.0 1.00E+00 #good for hiv2ma
60 ILE HB 61 LEU H 2.7 1.00E+00 #good for hiv2ma
60 ILE QG2 64 LEU QD1 3.3 1.00E+00 #good for hiv2ma
60 ILE QG2 64 LEU HG 3.3 1.00E+00 #good for hiv2ma

#LEU 61 
61 LEU HA 61 LEU QD2 2.7 1.00E+00 #good for hiv2ma
61 LEU H 61 LEU HB2 2.7 1.00E+00 #good for hiv2ma (define stereochemistry)
61      LEU     H       61      LEU     HG      2.7     1.00E+00 #good for hiv2ma (define stereochemistry)
61 LEU HB2 62 THR H 3.3 1.00E+00 #good for hiv2ma
61 LEU HA 64 LEU QD1 5.0 1.00E+00 #good for hiv2ma
61 LEU HA 79 PHE HE1 3.3 1.00E+00 #good for hiv2ma
61 LEU HA 79 PHE HD1 3.3 1.00E+00 #good for hiv2ma
61 LEU QD2 79 PHE HE1 3.3 1.00E+00 #good for hiv2ma 
61 LEU QD2 79 PHE HD1 3.3 1.00E+00 #good for hiv2ma
61 LEU QD2 79 PHE HA 5.0 1.00E+00 #good for hiv2ma
61 LEU QD2 82 VAL QG2 3.3 1.00E+00 #good for hiv2ma
61 LEU QD2 82 VAL HB 2.7 1.00E+00 #good for hiv2ma
61 LEU H 82 VAL QG2 5.0 1.00E+00 #good for hiv2ma
61 LEU QD2 83 CYS HA 5.0 1.00E+00 #good for hiv2ma
61 LEU QD1 83 CYS HA 3.3 1.00E+00 #good for hiv2ma
61 LEU QD2 83 CYS H 3.3 1.00E+00 #good for hiv2ma
61 LEU QD1 86 TRP HB2 5.0 1.00E+00 #good for hiv2ma
61 LEU QD1 86 TRP HB3 5.0 1.00E+00 #good for hiv2ma
61      LEU     QD1     86      TRP     HD1     5.0     1.00E+00 #good for hiv2ma
61 LEU QD1 104 VAL QG1 3.3 1.00E+00 #good for hiv2ma 

#THR 62
62      THR     QG2     59      LYS     HA      3.3     1.00E+00 #good for hiv2ma
62      THR     HB      59      LYS     HA      3.3     1.00E+00 #good for hiv2ma
62      THR     H       62      THR     HB      2.7     1.00E+00 #good for hiv2ma

#LEU 64
64      LEU     H       64      LEU     HG      2.7     1.00E+00 #good for hiv2ma
64 LEU HA 64 LEU HG 5.0 1.00E+00 #good for hiv2ma
64 LEU HA 64 LEU QD2 3.3 1.00E+00 #good for hiv2ma
64      LEU     HA      67      MET     HB2     3.3     1.00E+00 #good for hiv2ma
64      LEU     HA      67      MET     QG      5.0     1.00E+00 #good for hiv2ma
64 LEU HA 75 LEU QD1 5.0 1.00E+00 #good for hiv2ma
64 LEU QD2 75 LEU QD1 5.0 1.00E+00 #good for hiv2ma
64 LEU QD1 78 LEU QD2 5.0 1.00E+00 #good for hiv2ma
64 LEU QD2 78 LEU QD2 5.0 1.00E+00 #good for hiv2ma
64 LEU QD1 78 LEU HG 3.3 1.00E+00 #good for hiv2ma
64 LEU QD1 79 PHE H 5.0 1.00E+00 #good for hiv2ma
64 LEU QD1 79 PHE HA 3.3 1.00E+00 #good for hiv2ma
64 LEU QD1 79 PHE HD1 3.3 1.00E+00 #good for hiv2ma
64 LEU QD1 82 VAL QG1 3.3 1.00E+00 #good for hiv2ma

#ASP 65
65 ASP H 66 PRO HD2 3.3 1.00E+00 #good for hiv2ma
65 ASP H 66 PRO HD3 3.3 1.00E+00 #good for hiv2ma
65      ASP     QB      66      PRO     QD      2.7     1.00E+00 #good for hiv2ma
65 ASP QB 79 PHE HE1 5.0 1.00E+00 #good for hiv2ma
65 ASP H 79 PHE HE1 5.0 1.00E+00 #good for hiv2ma
65 ASP H 79 PHE HD1 5.0 1.00E+00 #good for hiv2ma
65 ASP HA 79 PHE HE1 3.3 1.00E+00 #good for hiv2ma
65 ASP HA 79 PHE HD1 5.0 1.00E+00 #good for hiv2ma

#PRO 66
66      PRO     HB2     67      MET     H       5.0     1.00E+00 #good for hiv2ma
66      PRO     HG2     67      MET     H       3.3     1.00E+00 #good for hiv2ma
66 PRO HD2 67 MET H 3.3 1.00E+00 #good for hiv2ma

#MET 67
67 MET QB 75 LEU QD1 5.0 1.00E+00 #good for hiv2ma 
67 MET QB 75 LEU QD2 5.0 1.00E+00 #good for hiv2ma

#VAL 68
68      VAL     H       66      PRO     HD2     5.0     1.00E+00 #good for hiv2ma 
68 VAL H 68 VAL QG2 3.3 1.00E+00 #good for hiv2ma
68 VAL H 68 VAL HB 2.7 1.00E+00 #good for hiv2ma
68 VAL HA 68 VAL QG2 2.7 1.00E+00 #good for hiv2ma
68 VAL HA 75 LEU QD2 2.7 1.00E+00 #good for hiv2ma
68 VAL QG2 75 LEU QD2 3.3 1.00E+00 #good for hiv2ma
68 VAL QG2 76 LYS  HA 3.3 1.00E+00 #good for hiv2ma
68      VAL     QG2     76      LYS     QB      5.0     1.00E+00 #good for hiv2ma
68 VAL QG2 76 LYS  QG 3.3 1.00E+00 #good for hiv2ma
68      VAL     QG1     76      LYS     QG      3.3     1.00E+00 #good for hiv2ma
68      VAL     QG1     76      LYS     QE      3.3     1.00E+00 #good for hiv2ma
68 VAL QG2 79 PHE QE 2.7 1.00E+00 #good for hiv2ma
68 VAL QG2 79 PHE QD 2.7 1.00E+00 #good for hiv2ma
68 VAL QG2 79 PHE HB2 3.3 1.00E+00 #good for hiv2ma
68 VAL QG2 79 PHE HB3 3.3 1.00E+00 #good for hiv2ma

#PRO 69
69 PRO HB2 70 THR H 5.0 1.00E+00 #good for hiv2ma
69      PRO     HG2     70      THR     H       3.3     1.00E+00 #good for hiv2ma
69      PRO     HD2     70      THR     H       3.3     1.00E+00 #good for hiv2ma
69      PRO     HB2     70      THR     HG2     5.0     1.00E+00 #good for hiv2ma
69      PRO     HG2     70      THR     HG2     5.0     1.00E+00 #good for hiv2ma

#GLY 71
71 GLY H 75 LEU QD2 5.0 1.00E+00 #good for hiv2ma
71 GLY HA3 75 LEU QD2 3.3 1.00E+00 #good for hiv2ma
71 GLY HA2 75 LEU QD2 5.0 1.00E+00 #good for hiv2ma
71      GLY     H       76      LYS     QE      5.0     1.00E+00 #good for hiv2ma

#SER 72
72 SER H 72 SER HB3 2.7 1.00E+00 #good for hiv2ma 
72 SER HB2 73 GLU H 2.7 1.00E+00 #good for hiv2ma
72 SER H 75 LEU QD2 5.0 1.00E+00 #good for hiv2ma
72 SER H 75 LEU QB 5.0 1.00E+00 #good for hiv2ma

#SER 74
74      ASN     HA      77      SER     QB      5.0     1.00E+00 #good for hiv2ma

#LEU 75
75 LEU H 75 LEU QB 2.7 1.00E+00 #good for hiv2ma
75      LEU     HA      75      LEU     HG      2.7     1.00E+00 #good for hiv2ma
75 LEU HG 79 PHE H 5.0 1.00E+00 #good for hiv2ma (Defines stereochemistry)

#SER 77
77      SER     QB      36      TRP     HH2     3.3     1.00E+00 #good for hiv2ma
77      SER     HA      80      ASN     QB      3.3     1.00E+00 #good for hiv2ma

#LEU 78
78 LEU HA 78 LEU QD1 2.7 1.00E+00 #good for hiv2ma
78 LEU QB 79 PHE H 3.3 1.00E+00 #good for hiv2ma
78 LEU HG 82 VAL QG2 3.3 1.00E+00 #good for hiv2ma
78 LEU QD1 82 VAL QG2 3.3 1.00E+00 #good for hiv2ma

#PHE 79
79 PHE HE2 101 LYS QG 5.0 1.00E+00 #good for hiv2ma
79 PHE HD2 101 LYS QG 5.0 1.00E+00 #good for hiv2ma

#ASN 80
80 ASN HA 97 THR QG2 5.0 1.00E+00 #good for hiv2ma  
80 ASN QB 97 THR QG2 3.3 1.00E+00 #good for hiv2ma
80 ASN HA 101 LYS QG 3.3 1.00E+00 #good for hiv2ma

#THR 81
81 THR HA 81 THR QG2 2.7 1.00E+00 #good for hiv2ma 
81 THR HB 81 THR H 2.7 1.00E+00 #good for hiv2ma
81 THR HB 82 VAL H 2.7 1.00E+00 #good for hiv2ma

#VAL 82
82 VAL HA 82 VAL QG2 2.7 1.00E+00 #good for hiv2ma
82 VAL H 82 VAL HB 2.7 1.00E+00 #good for hiv2ma
82 VAL HB 83 CYS H 3.3 1.00E+00 #good for hiv2ma
82 VAL QG1 83 CYS H 5.0 1.00E+00 #good for hiv2ma

#CYS 83
83 CYS QB 100 ALA QB 5.0 1.00E+00 #good for hiv2ma
83      CYS     QB      101     LYS     HA      5.0     1.00E+00 #good for hiv2ma
83 CYS HA 104 VAL QG2 2.7 1.00E+00 #good for hiv2ma
83 CYS QB 104 VAL QG2 3.3 1.00E+00 #good for hiv2ma
83 CYS QB 104 VAL QG1 5.0 1.00E+00 #good for hiv2ma

#VAL 84
84 VAL H 84 VAL HB 2.7 1.00E+00 #good for hiv2ma
84 VAL H 84 VAL QG2 3.3 1.00E+00 #good for hiv2ma
84 VAL HA 84 VAL QG2 2.7 1.00E+00 #good for hiv2ma
84 VAL HA 84 VAL QG1 2.7 1.00E+00 #good for hiv2ma
84 VAL HB 85 ILE H 2.7 1.00E+00 #good for hiv2ma
84 VAL QG1 88 ILE QG2 5.0 1.00E+00 #good for hiv2ma
84 VAL QG1 94 VAL QG2 5.0 1.00E+00 #good for hiv2ma
84 VAL HA 94 VAL QG2 5.0 1.00E+00 #good for hiv2ma
84 VAL QG2 97 THR HA 2.7 1.00E+00 #good for hiv2ma
84      VAL     QG2     97      THR     QG2     2.7     1.00E+00 #good for hiv2ma
84 VAL QG2 100 ALA QB 3.3 1.00E+00 #good for hiv2ma
84 VAL H 100 ALA QB 5.0 1.00E+00 #good for hiv2ma
84 VAL HA 100 ALA QB 2.7 1.00E+00 #good for hiv2ma

#ILE 85
85 ILE QD1 85 ILE HA 3.3 1.00E+00 #good for hiv2ma 
85 ILE HB 85 ILE H 2.7 1.00E+00 #good for hiv2ma
85      ILE     QG1     85      ILE     H       2.7     1.00E+00 #good for hiv2ma
85 ILE HB 86 TRP H 3.3 1.00E+00 #good for hiv2ma
85 ILE HA 88 ILE HB 3.3 1.00E+00 #good for hiv2ma
85 ILE QG2 89 HISB HD2 2.7 1.00E+00 #good for hiv2ma

#TRP 86
86 TRP H 86 TRP HB2 2.7 1.00E+00 #good for hiv2ma
86 TRP H 86 TRP HB3 2.7 1.00E+00 #good for hiv2ma
86      TRP     HE3     87      CYS     HA      2.7     1.00E+00 #good for hiv2ma
86 TRP HB3 87 CYS H 2.7 1.00E+00 #good for hiv2ma
86 TRP HA 89 HISB HD2 3.3 1.00E+00 #good for hiv2ma
86      TRP     QB      104     VAL     QG2     5.0     1.00E+00 #good for hiv2ma
86 TRP HE3 104 VAL QG2 2.7 1.00E+00 #good for hiv2ma
86 TRP HZ3 104 VAL QG2 5.0 1.00E+00 #good for hiv2ma

#CYS 87
87      CYS     HA      90      ALA     QB      2.7     1.00E+00 #good for hiv2ma
87 CYS HB3 92 GLU QB 5.0 1.00E+00 #good for hiv2ma
87 CYS HA 92 GLU QB 3.3 1.00E+00 #good for hiv2ma
87 CYS HB3 92 GLU H 5.0 1.00E+00 #good for hiv2ma
87 CYS HA 92 GLU H 5.0 1.00E+00 #good for hiv2ma
87 CYS HB3 94 VAL QG1 5.0 1.00E+00 #good for hiv2ma 
87 CYS HB2 100 ALA QB 5.0 1.00E+00 #good for hiv2ma
87 CYS HA 104 VAL QG2 5.0 1.00E+00 #good for hiv2ma
87 CYS H 104 VAL QG2 5.0 1.00E+00 #good for hiv2ma

#ILE 88
88 ILE HA 88 ILE QG1 2.7 1.00E+00 #good for hiv2ma 
88 ILE HA 88 ILE QG2 2.7 1.00E+00 #good for hiv2ma
88 ILE H 88 ILE HG13 2.7 1.00E+00 #good for hiv2ma
88 ILE H 88 ILE HB 2.7 1.00E+00 #good for hiv2ma
88 ILE HB 89 HISB H 2.7 1.00E+00 #good for hiv2ma

#HISB 89
89 HISB HD2 89 HISB HB2 3.3 1.00E+00 #good for hiv2ma

#ALA 90
90      ALA     HA      54      LYS     QD      2.9     1.00E+00 #good for hiv2ma
90      ALA     HA      54      LYS     QE      3.3     1.00E+00 #good for hiv2ma
90      ALA     QB      86      TRP     HH2     3.3     1.00E+00 #good for hiv2ma
90      ALA     QB      86      TRP     HZ2     3.3     1.00E+00 #good for hiv2ma
90      ALA     QB      86      TRP     HZ3     3.3     1.00E+00 #good for hiv2ma
90      ALA     QB      86      TRP     HE3     3.3     1.00E+00 #good for hiv2ma
90 ALA QB 92 GLU QB 3.3 1.00E+00 #good for hiv2ma
90      ALA     QB      92      GLU     QG      2.7     1.00E+00 #good for hiv2ma

#GLU 91
91      GLU     HA      88      ILE     HA      5.0     1.00E+00 #good for hiv2ma

#GLU 92
92      GLU     H       92      GLU     QB      3.3     1.00E+00 #good for hiv2ma
92      GLU     HA      94      VAL     QG1     5.0     1.00E+00 #good for hiv2ma
92 GLU QB 94 VAL QG1 5.0 1.00E+00 #good for hiv2ma
92 GLU QB 103 ILE  QG2 3.3 1.00E+00 #good for hiv2ma
92      GLU     QB      103     ILE     QD1     3.3     1.00E+00 #good for hiv2ma
92      GLU     QG      103     ILE     QG2     3.3     1.00E+00 #good for hiv2ma
92      GLU     QG      103     ILE     QD1     5.0     1.00E+00 #good for hiv2ma

#VAL 94
94 VAL H 94 VAL QG1 3.3 1.00E+00 #good for hiv2ma
94 VAL H 94 VAL QG2 2.7 1.00E+00 #good for hiv2ma
94 VAL HA 94 VAL HB 2.7 1.00E+00 #good for hiv2ma
94 VAL HB 95 LYS  H 3.3 1.00E+00 #good for hiv2ma
94 VAL HB 96 ASP  H 3.3 1.00E+00 #good for hiv2ma
94      VAL     QG2     96      ASP     H       5.0     1.00E+00 #good for hiv2ma
94 VAL HB 100 ALA QB 5.0 1.00E+00 #good for hiv2ma
94 VAL HB 100 ALA H 3.3 1.00E+00 #good for hiv2ma
94 VAL HB 100 ALA HA 5.0 1.00E+00 #good for hiv2ma
94 VAL QG1 100 ALA HA 2.7 1.00E+00 #good for hiv2ma
94 VAL QG1 100 ALA QB 3.3 1.00E+00 #good for hiv2ma
94      VAL     QG2     100     ALA     QB      2.7     1.00E+00 #good for hiv2ma
94      VAL     QG1 103     ILE     QD1 2.7 1.00E+00 #good for hiv2ma

#ASP 96
96      ASP     H       96      ASP     HB3     3.3     1.00E+00 #good for hiv2ma
96 ASP HA 96 ASP HB2 2.7 1.00E+00 #good for hiv2ma
96 ASP HA 96 ASP HB3 2.7 1.00E+00 #good for hiv2ma
96      ASP     HB2     97      THR     H       3.3     1.00E+00 #good for hiv2ma
96 ASP HB2 98 GLU H 3.3 1.00E+00 #good for hiv2ma

#THR 97
97 THR HB 98 GLU H 3.3 1.00E+00 #good for hiv2ma
97      THR     HA      100     ALA     QB      3.3     1.00E+00 #good for hiv2ma

#ALA 100
100 ALA HA 100 ALA H 3.3 1.00E+00 #good for hiv2ma
100     ALA     QB      100     ALA     H       2.7     1.00E+00 #good for hiv2ma

#LYS 101
101 LYS HA 101 LYS QB 2.7 1.00E+00 #good for hiv2ma

#ILE 103
103 ILE HB 103 ILE H 2.7 1.00E+00 #good for hiv2ma
103     ILE     HG13    103     ILE     H       2.7     1.00E+00 #good for hiv2ma
103     ILE     HG12    103     ILE     HA      2.7     1.00E+00 #good for hiv2ma
103     ILE     HG13    103     ILE     HB      2.7     1.00E+00 #good for hiv2ma

#VAL 104
104 VAL HB 105 ARG H 3.3 1.00E+00 #good for hiv2ma
104     VAL     QG1     105     ARG     H       3.3     1.00E+00 #good for hiv2ma
104     VAL     HA      107     HISB    QB      5.0     1.00E+00 #good for hiv2ma
104     VAL     QG1     108     LEU     QD1     2.7     1.00E+00 #good for hiv2ma
104     VAL     QG1     108     LEU     QB      5.0     1.00E+00 #good for hiv2ma

#ARG 105
105 ARG QG 109 VAL QG2 3.3 1.00E+00 #good for hiv2ma

#HISB 107
107     HISB    HD2     103     ILE     QG2    2.7     1.00E+00 #good for hiv2ma
107     HISB    HB2     107     HISB    H      2.7     1.00E+00 #good for hiv2ma
107     HISB    HB3     107     HISB    HA     2.7     1.00E+00 #good for hiv2ma
107     HISB    HB2     107     HISB    HD2    3.3     1.00E+00 #good for hiv2ma

#LEU 108
108     LEU     HA      108     LEU     QD2    2.7     1.00E+00 #good for hiv2ma
108     LEU     HG      108     LEU     H      2.7     1.00E+00 #good for hiv2ma

#THR 112
112     THR     HA      112     THR     QG2    2.7     1.00E+00 #good for hiv2ma

################ Side Chain H-bonds ###################

21      LEU     H       27      LYS     O       2.0     1.00E+00
21      LEU     N       27      LYS     O       3.0     1.00E+00

29 TYR OH 97 THR HG1 2.0 1.00E+00
29 TYR OH 97 THR OG1 3.0 1.00E+00

30      ARG     H       33      HISB    ND1     2.0     1.00E+00
30      ARG     N       33      HISB    ND1     3.0     1.00E+00

56 GLY H 53 SER OG 2.0 1.00E+00 #Helix cap
56 GLY N 53 SER OG 3.0 1.00E+00 #Helix cap

89 HISB ND1 12 LYS QZ 2.0 1.00E+00
89 HISB ND1 12 LYS NZ 3.0 1.00E+00

89 HISB HE2 51 LEU O 2.0 1.00E+00
89 HISB NE2 51 LEU O 3.0 1.00E+00

92      GLU     OE1     107     HISB    HE2     2.0     1.00E+00
92      GLU     OE1     107     HISB    NE2     3.0     1.00E+00

99      GLY     H       96      ASP     OD1     2.0     1.00E+00
99      GLY     N       96      ASP     OD1     3.0     1.00E+00


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   GLY   2           H        GLY   2   1.811  -0.001   0.854
    2    HA2  GLY   2           2HA      GLY   2   2.318   1.020  -1.506
    3    HA3  GLY   2           3HA      GLY   2   2.987  -0.556  -1.109
  Start of MODEL    2
    1    H1   GLY   2           H        GLY   2   0.350 -10.838 -15.210
    2    HA2  GLY   2           2HA      GLY   2  -0.115 -10.387 -12.366
    3    HA3  GLY   2           3HA      GLY   2   0.983 -11.695 -12.779
  Start of MODEL    3
    1    H1   GLY   2           H        GLY   2  -5.278  -0.061  -5.029
    2    HA2  GLY   2           2HA      GLY   2  -6.251  -0.959  -7.022
    3    HA3  GLY   2           3HA      GLY   2  -6.122   0.771  -7.305
  Start of MODEL    4
    1    H1   GLY   2           H        GLY   2  13.753  -7.959  -5.515
    2    HA2  GLY   2           2HA      GLY   2  14.961  -7.626  -7.527
    3    HA3  GLY   2           3HA      GLY   2  13.984  -9.048  -7.861
  Start of MODEL    5
    1    H1   GLY   2           H        GLY   2  -4.395  -0.049  -3.841
    2    HA2  GLY   2           2HA      GLY   2  -4.920  -1.052  -6.448
    3    HA3  GLY   2           3HA      GLY   2  -5.785   0.252  -5.648
  Start of MODEL    6
    1    H1   GLY   2           H        GLY   2   3.300   0.790   1.227
    2    HA2  GLY   2           2HA      GLY   2   1.966   0.554  -0.633
    3    HA3  GLY   2           3HA      GLY   2   3.078   1.707  -1.355
  Start of MODEL    7
    1    H1   GLY   2           H        GLY   2  -4.261   4.098  -4.549
    2    HA2  GLY   2           2HA      GLY   2  -4.534   2.971  -6.891
    3    HA3  GLY   2           3HA      GLY   2  -5.462   4.426  -6.553
  Start of MODEL    8
    1    H1   GLY   2           H        GLY   2   0.097  -5.719 -21.507
    2    HA2  GLY   2           2HA      GLY   2   0.607  -6.868 -19.431
    3    HA3  GLY   2           3HA      GLY   2   1.412  -5.306 -19.396
  Start of MODEL    9
    1    H1   GLY   2           H        GLY   2  -3.860  -4.493 -16.404
    2    HA2  GLY   2           2HA      GLY   2  -4.990  -4.330 -14.322
    3    HA3  GLY   2           3HA      GLY   2  -3.483  -4.720 -13.505
  Start of MODEL   10
    1    H1   GLY   2           H        GLY   2   3.417  -8.638 -16.492
    2    HA2  GLY   2           2HA      GLY   2   4.742  -8.750 -18.449
    3    HA3  GLY   2           3HA      GLY   2   3.310  -9.197 -19.364
  Start of MODEL   11
    1    H1   GLY   2           H        GLY   2   2.060   8.189  -3.753
    2    HA2  GLY   2           2HA      GLY   2   2.046   8.686  -6.592
    3    HA3  GLY   2           3HA      GLY   2   3.137   7.618  -5.724
  Start of MODEL   12
    1    H1   GLY   2           H        GLY   2  10.240  -2.915 -20.090
    2    HA2  GLY   2           2HA      GLY   2  10.277  -3.462 -17.267
    3    HA3  GLY   2           3HA      GLY   2  10.708  -1.800 -17.643
  Start of MODEL   13
    1    H1   GLY   2           H        GLY   2   4.854  -7.967  -7.432
    2    HA2  GLY   2           2HA      GLY   2   5.563  -6.980  -9.616
    3    HA3  GLY   2           3HA      GLY   2   5.942  -8.693  -9.499
  Start of MODEL   14
    1    H1   GLY   2           H        GLY   2  -2.189  -7.998 -19.715
    2    HA2  GLY   2           2HA      GLY   2  -3.328  -8.105 -17.627
    3    HA3  GLY   2           3HA      GLY   2  -1.771  -8.192 -16.816
  Start of MODEL   15
    1    H1   GLY   2           H        GLY   2   8.894 -11.224 -17.767
    2    HA2  GLY   2           2HA      GLY   2   7.789 -11.285 -15.652
    3    HA3  GLY   2           3HA      GLY   2   9.360 -11.386 -14.870
  Start of MODEL   16
    1    H1   GLY   2           H        GLY   2  -3.835   1.935  -9.064
    2    HA2  GLY   2           2HA      GLY   2  -4.345   1.026 -11.743
    3    HA3  GLY   2           3HA      GLY   2  -3.513   2.573 -11.699
  Start of MODEL   17
    1    H1   GLY   2           H        GLY   2  11.753  -1.882 -14.368
    2    HA2  GLY   2           2HA      GLY   2  10.548  -1.193 -16.199
    3    HA3  GLY   2           3HA      GLY   2  12.031  -1.329 -17.133
  Start of MODEL   18
    1    H1   GLY   2           H        GLY   2  -2.066   3.932  -0.292
    2    HA2  GLY   2           2HA      GLY   2  -3.406   3.841  -2.162
    3    HA3  GLY   2           3HA      GLY   2  -2.275   5.028  -2.795
  Start of MODEL   19
    1    H1   GLY   2           H        GLY   2  -0.819  -4.685 -11.541
    2    HA2  GLY   2           2HA      GLY   2  -1.338  -4.643 -14.451
    3    HA3  GLY   2           3HA      GLY   2   0.010  -3.785 -13.719
  Start of MODEL   20
    1    H1   GLY   2           H        GLY   2  -3.511  -2.189 -18.526
    2    HA2  GLY   2           2HA      GLY   2  -3.435  -1.602 -15.641
    3    HA3  GLY   2           3HA      GLY   2  -3.244  -3.256 -16.201