Detection of hydrogen-bond signature patterns in protein families

Detection of hydrogen-bond signature patterns in protein families
http://bioinformatics.oxfordjournals.org/cgi/reprint/19/1/167.pdf

tried using 1TVD and 1NCN, data as follow, but, I think the DALI result is not good enough, so, the whole answer is bad.

1: 1TVD-A 1TVD-A 7 - 116 <=> 7 - 116 (SER 7 - PRO 116 <=> SER 7 - PRO 116 )
2: 1TVD-A 1NCN-A 7 - 25 <=> 1 - 19 (SER 7 - ASP 25 <=> MET 0 - ALA 18 )
2: 1TVD-A 1NCN-A 26 - 30 <=> 22 - 26 (THR 26 - ASN 30 <=> GLN 21 - LEU 25 )
2: 1TVD-A 1NCN-A 31 - 38 <=> 29 - 36 (PRO 31 - ILE 38 <=> LEU 28 - GLN 35 )
2: 1TVD-A 1NCN-A 43 - 51 <=> 37 - 45 (SER 43 - ASP 51 <=> GLU 36 - TYR 44 )
2: 1TVD-A 1NCN-A 52 - 56 <=> 47 - 51 (ASP 52 - GLU 56 <=> GLY 46 - PHE 50 )
2: 1TVD-A 1NCN-A 57 - 70 <=> 54 - 67 (GLY 57 - ILE 65 <=> VAL 53 - ASP 66 )
2: 1TVD-A 1NCN-A 75 - 99 <=> 68 - 92 (ALA 70 - PRO 99 <=> SER 67 - LYS 91 )
2: 1TVD-A 1NCN-A 100 - 116 <=> 94 - 110 (PRO 100 - PRO 116 <=> THR 93 - ALA 109 )
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1TVD
2 LYS ( 2 ) A N -> 25 ASP ( 25 ) A O Sym= 1 Val= 0.670 DA= 2.90 DHA= 30.48
2 LYS ( 2 ) A NZ -> 3 VAL ( 3 ) A O Sym= 1 Val= 0.258 DA= 3.64 DHA= 32.86
4 THR ( 4 ) A N -> 23 THR ( 23 ) A O Sym= 1 Val= 0.800 DA= 2.80 DHA= 4.39
5 GLN ( 5 ) A NE2 -> 91 TYR ( 86 ) A O Sym= 1 Val= 0.802 DA= 3.03 DHA= 9.42
5 GLN ( 5 ) A NE2 -> 110 THR ( 110 ) A OG1 Sym= 1 Val= 0.622 DA= 2.88 DHA= 45.49
7 SER ( 7 ) A OG -> 19 VAL ( 19 ) A O Sym= 1 Val= 0.798 DA= 2.98 DHA= 7.77
10 GLN ( 10 ) A N -> 111 ARG ( 111 ) A O Sym= 1 Val= 0.719 DA= 2.86 DHA= 14.46
10 GLN ( 10 ) A NE2 -> 8 PRO ( 8 ) A O Sym= 1 Val= 0.629 DA= 3.20 DHA= 16.44
12 VAL ( 12 ) A N -> 113 THR ( 113 ) A O Sym= 1 Val= 0.731 DA= 2.77 DHA= 19.07
14 SER ( 14 ) A N -> 115 GLU ( 115 ) A O Sym= 1 Val= 0.530 DA= 2.88 DHA= 30.33
14 SER ( 14 ) A OG -> 83 VAL ( 78 ) A O Sym= 1 Val= 0.542 DA= 3.63 DHA= 14.90
15 GLY ( 15 ) A N -> 83 VAL ( 78 ) A O Sym= 1 Val= 0.681 DA= 2.79 DHA= 15.71
16 SER ( 16 ) A N -> 13 ALA ( 13 ) A O Sym= 1 Val= 0.599 DA= 3.10 DHA= 29.37
16 SER ( 16 ) A OG -> 13 ALA ( 13 ) A O Sym= 1 Val= 0.512 DA= 2.59 DHA= 27.80
18 VAL ( 18 ) A N -> 80 ILE ( 75 ) A O Sym= 1 Val= 0.803 DA= 2.87 DHA= 9.83
20 LEU ( 20 ) A N -> 78 LEU ( 73 ) A O Sym= 1 Val= 0.770 DA= 2.71 DHA= 5.82
21 LEU ( 21 ) A N -> 7 SER ( 7 ) A OG Sym= 1 Val= 0.569 DA= 3.00 DHA= 26.05
22 CYS ( 22 ) A N -> 77 HIS ( 72 ) A ND1 Sym= 1 Val= 0.711 DA= 3.18 DHA= 14.02
23 THR ( 23 ) A N -> 4 THR ( 4 ) A O Sym= 1 Val= 0.728 DA= 2.92 DHA= 20.61
24 TYR ( 24 ) A N -> 74 LYS ( 69 ) A O Sym= 1 Val= 0.616 DA= 2.96 DHA= 27.32
25 ASP ( 25 ) A N -> 2 LYS ( 2 ) A O Sym= 1 Val= 0.657 DA= 2.69 DHA= 23.80
27 VAL ( 27 ) A N -> 26 THR ( 26 ) A OG1 Sym= 1 Val= 0.374 DA= 2.91 DHA= 77.27
28 TYR ( 28 ) A N -> 26 THR ( 26 ) A OG1 Sym= 1 Val= 0.799 DA= 3.28 DHA= 13.47
33 LEU ( 33 ) A N -> 50 GLY ( 50 ) A O Sym= 1 Val= 0.679 DA= 2.81 DHA= 21.39
34 PHE ( 34 ) A N -> 94 ALA ( 89 ) A O Sym= 1 Val= 0.597 DA= 2.80 DHA= 33.76
35 TRP ( 35 ) A N -> 48 PHE ( 48 ) A O Sym= 1 Val= 0.606 DA= 2.96 DHA= 29.87
35 TRP ( 35 ) A NE1 -> 76 PHE ( 71 ) A O Sym= 1 Val= 0.575 DA= 2.83 DHA= 28.12
36 TYR ( 36 ) A N -> 92 TYR ( 87 ) A O Sym= 1 Val= 0.774 DA= 2.81 DHA= 13.06
36 TYR ( 36 ) A OH -> 158 TYR ( 42 ) B O Sym= 1 Val= 0.699 DA= 2.62 DHA= 29.40
37 ARG ( 37 ) A N -> 45 GLN ( 45 ) A O Sym= 1 Val= 0.698 DA= 3.04 DHA= 24.22
37 ARG ( 37 ) A NE -> 45 GLN ( 45 ) A OE1 Sym= 1 Val= 0.664 DA= 2.81 DHA= 20.42
37 ARG ( 37 ) A NH1 -> 87 ASP ( 82 ) A OD1 Sym= 1 Val= 0.746 DA= 2.93 DHA= 19.74
37 ARG ( 37 ) A NH1 -> 91 TYR ( 86 ) A OH Sym= 1 Val= 0.678 DA= 3.00 DHA= 22.17
37 ARG ( 37 ) A NH2 -> 45 GLN ( 45 ) A OE1 Sym= 1 Val= 0.588 DA= 2.95 DHA= 38.48
38 ILE ( 38 ) A N -> 90 THR ( 85 ) A O Sym= 1 Val= 0.692 DA= 3.01 DHA= 16.94
39 ARG ( 39 ) A N -> 43 SER ( 43 ) A O Sym= 1 Val= 0.736 DA= 2.91 DHA= 10.62
42 TYR ( 42 ) A N -> 39 ARG ( 39 ) A O Sym= 1 Val= 0.589 DA= 2.93 DHA= 34.90
43 SER ( 43 ) A N -> 41 ASP ( 41 ) A OD1 Sym= 1 Val= 0.692 DA= 3.16 DHA= 19.36
43 SER ( 43 ) A OG -> 41 ASP ( 41 ) A OD1 Sym= 1 Val= 0.685 DA= 2.74 DHA= 20.86
45 GLN ( 45 ) A N -> 37 ARG ( 37 ) A O Sym= 1 Val= 0.568 DA= 2.76 DHA= 34.76
47 VAL ( 47 ) A N -> 35 TRP ( 35 ) A O Sym= 1 Val= 0.556 DA= 2.87 DHA= 35.96
48 PHE ( 48 ) A N -> 35 TRP ( 35 ) A O Sym= 1 Val= 0.655 DA= 3.22 DHA= 20.04
49 TYR ( 49 ) A N -> 56 GLU ( 56 ) A O Sym= 1 Val= 0.518 DA= 2.80 DHA= 33.29
49 TYR ( 49 ) A OH -> 32 ASP ( 32 ) A OD1 Sym= 1 Val= 0.631 DA= 2.74 DHA= 11.49
50 GLY ( 50 ) A N -> 33 LEU ( 33 ) A O Sym= 1 Val= 0.501 DA= 3.03 DHA= 38.62
51 ASP ( 51 ) A N -> 54 ARG ( 54 ) A O Sym= 1 Val= 0.574 DA= 2.90 DHA= 30.26
52 ASP ( 52 ) A N -> 30 ASN ( 30 ) A OD1 Sym= 1 Val= 0.636 DA= 2.73 DHA= 26.56
53 SER ( 53 ) A N -> 51 ASP ( 51 ) A OD1 Sym= 1 Val= 0.681 DA= 2.91 DHA= 16.72
53 SER ( 53 ) A OG -> 51 ASP ( 51 ) A OD1 Sym= 1 Val= 0.535 DA= 3.36 DHA= 13.40
54 ARG ( 54 ) A N -> 51 ASP ( 51 ) A OD1 Sym= 1 Val= 0.547 DA= 2.92 DHA= 33.43
54 ARG ( 54 ) A NH1 -> 56 GLU ( 56 ) A OE1 Sym= 1 Val= 0.284 DA= 3.38 DHA= 48.53
56 GLU ( 56 ) A N -> 49 TYR ( 49 ) A O Sym= 1 Val= 0.654 DA= 2.81 DHA= 24.55
58 ALA ( 57 A) A N -> 47 VAL ( 47 ) A O Sym= 1 Val= 0.618 DA= 2.81 DHA= 20.40
61 THR ( 57 D) A N -> 58 ALA ( 57 A) A O Sym= 1 Val= 0.558 DA= 3.06 DHA= 24.42
61 THR ( 57 D) A OG1 -> 58 ALA ( 57 A) A O Sym= 1 Val= 0.718 DA= 2.67 DHA= 17.20
62 GLN ( 57 E) A N -> 59 ASP ( 57 B) A O Sym= 1 Val= 0.299 DA= 3.80 DHA= 11.58
64 ARG ( 59 ) A N -> 61 THR ( 57 D) A O Sym= 1 Val= 0.528 DA= 3.26 DHA= 23.46
64 ARG ( 59 ) A NH1 -> 87 ASP ( 82 ) A OD2 Sym= 1 Val= 0.797 DA= 2.82 DHA= 16.58
64 ARG ( 59 ) A NH1 -> 82 PRO ( 77 ) A O Sym= 1 Val= 0.582 DA= 2.79 DHA= 30.95
64 ARG ( 59 ) A NH2 -> 87 ASP ( 82 ) A OD1 Sym= 1 Val= 0.884 DA= 3.26 DHA= 1.99
65 PHE ( 60 ) A N -> 61 THR ( 57 D) A O Sym= 1 Val= 0.665 DA= 3.18 DHA= 17.04
66 SER ( 61 ) A N -> 79 VAL ( 74 ) A O Sym= 1 Val= 0.502 DA= 3.03 DHA= 41.07
68 LYS ( 63 ) A N -> 77 HIS ( 72 ) A O Sym= 1 Val= 0.691 DA= 2.72 DHA= 22.49
69 HIS ( 64 ) A NE2 -> 24 TYR ( 24 ) A OH Sym= 1 Val= 0.711 DA= 2.74 DHA= 19.63
70 ILE ( 65 ) A N -> 75 ALA ( 70 ) A O Sym= 1 Val= 0.555 DA= 2.88 DHA= 35.74
72 THR ( 67 ) A N -> 72 THR ( 67 ) A OG1 Sym= 1 Val= 0.295 DA= 2.84 DHA= 84.48
73 GLN ( 68 ) A N -> 70 ILE ( 65 ) A O Sym= 1 Val= 0.331 DA= 3.07 DHA= 44.88
74 LYS ( 69 ) A N -> 70 ILE ( 65 ) A O Sym= 1 Val= 0.378 DA= 2.86 DHA= 73.90
74 LYS ( 69 ) A N -> 71 LEU ( 66 ) A O Sym= 1 Val= 0.346 DA= 3.13 DHA= 24.98
74 LYS ( 69 ) A NZ -> 26 THR ( 26 ) A O Sym= 1 Val= 0.456 DA= 3.36 DHA= 29.23
75 ALA ( 70 ) A N -> 70 ILE ( 65 ) A O Sym= 1 Val= 0.792 DA= 3.04 DHA= 8.29
76 PHE ( 71 ) A N -> 22 CYS ( 22 ) A O Sym= 1 Val= 0.750 DA= 2.86 DHA= 10.83
77 HIS ( 72 ) A N -> 68 LYS ( 63 ) A O Sym= 1 Val= 0.570 DA= 3.08 DHA= 27.48
78 LEU ( 73 ) A N -> 20 LEU ( 20 ) A O Sym= 1 Val= 0.747 DA= 2.84 DHA= 19.26
79 VAL ( 74 ) A N -> 66 SER ( 61 ) A O Sym= 1 Val= 0.731 DA= 2.78 DHA= 18.63
80 ILE ( 75 ) A N -> 18 VAL ( 18 ) A O Sym= 1 Val= 0.747 DA= 2.90 DHA= 10.05
81 SER ( 76 ) A N -> 64 ARG ( 59 ) A O Sym= 1 Val= 0.824 DA= 2.81 DHA= 4.63
81 SER ( 76 ) A OG -> 17 GLU ( 17 ) A OE2 Sym= 1 Val= 0.098 DA= 3.42 DHA= 38.97
83 VAL ( 78 ) A N -> 16 SER ( 16 ) A O Sym= 1 Val= 0.680 DA= 2.88 DHA= 20.42
84 ARG ( 79 ) A N -> 87 ASP ( 82 ) A OD2 Sym= 1 Val= 0.680 DA= 2.89 DHA= 21.99
84 ARG ( 79 ) A NE -> 86 GLU ( 81 ) A OE1 Sym= 1 Val= 0.627 DA= 3.02 DHA= 14.42
84 ARG ( 79 ) A NH2 -> 86 GLU ( 81 ) A OE1 Sym= 1 Val= 0.243 DA= 3.56 DHA= 45.40
87 ASP ( 82 ) A N -> 84 ARG ( 79 ) A O Sym= 1 Val= 0.562 DA= 2.95 DHA= 25.14
88 SER ( 83 ) A N -> 85 THR ( 80 ) A O Sym= 1 Val= 0.686 DA= 3.12 DHA= 13.62
88 SER ( 83 ) A OG -> 85 THR ( 80 ) A O Sym= 1 Val= 0.327 DA= 3.01 DHA= 69.32
88 SER ( 83 ) A OG -> 114 VAL ( 114 ) A O Sym= 1 Val= 0.237 DA= 3.26 DHA= 70.47
89 ALA ( 84 ) A N -> 112 VAL ( 112 ) A O Sym= 1 Val= 0.609 DA= 2.98 DHA= 27.27
90 THR ( 85 ) A N -> 38 ILE ( 38 ) A O Sym= 1 Val= 0.690 DA= 3.21 DHA= 16.34
91 TYR ( 86 ) A N -> 110 THR ( 110 ) A O Sym= 1 Val= 0.750 DA= 2.79 DHA= 14.72
91 TYR ( 86 ) A OH -> 87 ASP ( 82 ) A O Sym= 1 Val= 0.910 DA= 2.68 DHA= 8.11
92 TYR ( 87 ) A N -> 36 TYR ( 36 ) A O Sym= 1 Val= 0.718 DA= 2.71 DHA= 6.74
93 CYS ( 88 ) A N -> 5 GLN ( 5 ) A OE1 Sym= 1 Val= 0.714 DA= 2.94 DHA= 11.95
94 ALA ( 89 ) A N -> 34 PHE ( 34 ) A O Sym= 1 Val= 0.543 DA= 3.05 DHA= 31.48
95 PHE ( 90 ) A N -> 105 ILE ( 105 ) A O Sym= 1 Val= 0.532 DA= 3.24 DHA= 34.17
96 THR ( 91 ) A N -> 32 ASP ( 32 ) A O Sym= 1 Val= 0.625 DA= 2.78 DHA= 26.66
97 LEU ( 92 ) A N -> 103 LYS ( 103 ) A O Sym= 1 Val= 0.681 DA= 2.83 DHA= 15.88
101 THR ( 101 ) A N -> 98 PRO ( 98 ) A O Sym= 1 Val= 0.383 DA= 3.15 DHA= 61.74
101 THR ( 101 ) A N -> 101 THR ( 101 ) A OG1 Sym= 1 Val= 0.222 DA= 2.79 DHA= 88.55
102 ASP ( 102 ) A N -> 98 PRO ( 98 ) A O Sym= 1 Val= 0.605 DA= 3.21 DHA= 11.97
102 ASP ( 102 ) A N -> 97 LEU ( 92 ) A O Sym= 1 Val= 0.195 DA= 3.17 DHA= 65.15
103 LYS ( 103 ) A NZ -> 101 THR ( 101 ) A O Sym= 1 Val= 0.537 DA= 2.73 DHA= 51.67
103 LYS ( 103 ) A NZ -> 101 THR ( 101 ) A O Sym= 1 Val= 0.302 DA= 2.73 DHA= 84.82
103 LYS ( 103 ) A NZ -> 125 ASP ( 9 ) B OD2 Sym= 1 Val= 0.821 DA= 2.77 DHA= 13.89
104 LEU ( 104 ) A N -> 208 TYR ( 87 ) B OH Sym= 1 Val= 0.867 DA= 2.95 DHA= 10.81
105 ILE ( 105 ) A N -> 95 PHE ( 90 ) A O Sym= 1 Val= 0.617 DA= 3.05 DHA= 24.82
107 GLY ( 107 ) A N -> 93 CYS ( 88 ) A O Sym= 1 Val= 0.605 DA= 2.72 DHA= 32.73
110 THR ( 110 ) A N -> 91 TYR ( 86 ) A O Sym= 1 Val= 0.651 DA= 2.83 DHA= 27.62
111 ARG ( 111 ) A N -> 9 ASP ( 9 ) A OD1 Sym= 1 Val= 0.668 DA= 2.97 DHA= 17.06
111 ARG ( 111 ) A NH1 -> 11 THR ( 11 ) A OG1 Sym= 1 Val= 0.753 DA= 3.13 DHA= 18.68
111 ARG ( 111 ) A NH1 -> 113 THR ( 113 ) A OG1 Sym= 1 Val= 0.661 DA= 2.76 DHA= 33.53
112 VAL ( 112 ) A N -> 89 ALA ( 84 ) A O Sym= 1 Val= 0.666 DA= 2.94 DHA= 15.88
113 THR ( 113 ) A N -> 10 GLN ( 10 ) A O Sym= 1 Val= 0.795 DA= 2.85 DHA= 11.08
114 VAL ( 114 ) A N -> 88 SER ( 83 ) A OG Sym= 1 Val= 0.743 DA= 2.77 DHA= 22.34
115 GLU ( 115 ) A N -> 12 VAL ( 12 ) A O Sym= 1 Val= 0.654 DA= 2.85 DHA= 16.19

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4 ILE ( 3 ) A N -> 105 GLU ( 104 ) A O Sym= 1 Val= 0.500 DA= 2.49 DHA= 12.52
6 ALA ( 5 ) A N -> 107 SER ( 106 ) A O Sym= 1 Val= 0.797 DA= 2.92 DHA= 10.58
8 PHE ( 7 ) A N -> 109 LEU ( 108 ) A O Sym= 1 Val= 0.621 DA= 2.73 DHA= 19.63
9 ASN ( 8 ) A N -> 76 LEU ( 75 ) A O Sym= 1 Val= 0.607 DA= 2.79 DHA= 26.37
9 ASN ( 8 ) A ND2 -> 173 SER ( 62 ) B OG Sym= 1 Val= 0.431 DA= 2.66 DHA= 69.72
9 ASN ( 8 ) A ND2 -> 75 ASN ( 74 ) A OD1 Sym= 1 Val= 0.405 DA= 3.04 DHA= 48.49
10 GLU ( 9 ) A N -> 7 TYR ( 6 ) A O Sym= 1 Val= 0.552 DA= 2.93 DHA= 44.09
12 ALA ( 11 ) A N -> 73 LEU ( 72 ) A O Sym= 1 Val= 0.592 DA= 3.04 DHA= 28.77
14 LEU ( 13 ) A N -> 71 LEU ( 70 ) A O Sym= 1 Val= 0.486 DA= 2.64 DHA= 31.48
16 CYS ( 15 ) A N -> 69 TRP ( 68 ) A O Sym= 1 Val= 0.536 DA= 3.03 DHA= 36.98
20 ASN ( 19 ) A ND2 -> 24 GLN ( 23 ) A O Sym= 1 Val= 0.689 DA= 3.37 DHA= 15.43
21 SER ( 20 ) A N -> 22 GLN ( 21 ) A OE1 Sym= 1 Val= 0.134 DA= 3.01 DHA= 84.74
21 SER ( 20 ) A N -> 21 SER ( 20 ) A OG Sym= 1 Val= 0.071 DA= 2.92 DHA= 89.47
22 GLN ( 21 ) A N -> 22 GLN ( 21 ) A OE1 Sym= 1 Val= 0.372 DA= 2.45 DHA= 38.76
23 ASN ( 22 ) A N -> 20 ASN ( 19 ) A O Sym= 1 Val= 0.504 DA= 2.78 DHA= 28.08
24 GLN ( 23 ) A N -> 20 ASN ( 19 ) A OD1 Sym= 1 Val= 0.586 DA= 3.17 DHA= 26.05
25 SER ( 24 ) A N -> 25 SER ( 24 ) A OG Sym= 1 Val= 0.223 DA= 2.79 DHA= 85.89
25 SER ( 24 ) A OG -> 27 SER ( 26 ) A OG Sym= 1 Val= 0.560 DA= 3.32 DHA= 13.78
27 SER ( 26 ) A N -> 27 SER ( 26 ) A OG Sym= 1 Val= 0.177 DA= 2.91 DHA= 86.88
28 GLU ( 27 ) A N -> 25 SER ( 24 ) A O Sym= 1 Val= 0.659 DA= 2.86 DHA= 20.06
29 LEU ( 28 ) A N -> 26 LEU ( 25 ) A O Sym= 1 Val= 0.579 DA= 3.03 DHA= 19.02
30 VAL ( 29 ) A N -> 89 HIS ( 88 ) A O Sym= 1 Val= 0.699 DA= 2.94 DHA= 20.79
31 VAL ( 30 ) A N -> 44 VAL ( 43 ) A O Sym= 1 Val= 0.744 DA= 3.14 DHA= 13.30
32 PHE ( 31 ) A N -> 87 ILE ( 86 ) A O Sym= 1 Val= 0.767 DA= 2.87 DHA= 9.31
33 TRP ( 32 ) A N -> 42 ASN ( 41 ) A O Sym= 1 Val= 0.414 DA= 3.20 DHA= 49.74
34 GLN ( 33 ) A N -> 85 GLN ( 84 ) A O Sym= 1 Val= 0.547 DA= 3.19 DHA= 30.79
34 GLN ( 33 ) A NE2 -> 38 ASN ( 37 ) A OD1 Sym= 1 Val= 0.166 DA= 3.21 DHA= 75.55
35 ASP ( 34 ) A N -> 39 LEU ( 38 ) A O Sym= 1 Val= 0.625 DA= 3.00 DHA= 33.77
36 GLN ( 35 ) A N -> 83 LEU ( 82 ) A O Sym= 1 Val= 0.188 DA= 3.09 DHA= 77.46
37 GLU ( 36 ) A N -> 35 ASP ( 34 ) A OD1 Sym= 1 Val= 0.180 DA= 2.89 DHA= 53.06
38 ASN ( 37 ) A N -> 35 ASP ( 34 ) A O Sym= 1 Val= 0.544 DA= 2.91 DHA= 36.63
39 LEU ( 38 ) A N -> 35 ASP ( 34 ) A OD1 Sym= 1 Val= 0.666 DA= 2.82 DHA= 16.33
41 LEU ( 40 ) A N -> 33 TRP ( 32 ) A O Sym= 1 Val= 0.667 DA= 2.71 DHA= 13.78
42 ASN ( 41 ) A N -> 33 TRP ( 32 ) A O Sym= 1 Val= 0.519 DA= 3.73 DHA= 22.35
42 ASN ( 41 ) A ND2 -> 49 GLU ( 48 ) A OE2 Sym= 1 Val= 0.229 DA= 3.19 DHA= 21.16
42 ASN ( 41 ) A ND2 -> 62 THR ( 61 ) A OG1 Sym= 1 Val= 0.725 DA= 3.28 DHA= 8.77
44 VAL ( 43 ) A N -> 31 VAL ( 30 ) A O Sym= 1 Val= 0.760 DA= 2.96 DHA= 20.49
45 TYR ( 44 ) A N -> 48 LYS ( 47 ) A O Sym= 1 Val= 0.425 DA= 2.82 DHA= 53.91
46 LEU ( 45 ) A N -> 29 LEU ( 28 ) A O Sym= 1 Val= 0.407 DA= 2.91 DHA= 55.96
48 LYS ( 47 ) A N -> 45 TYR ( 44 ) A O Sym= 1 Val= 0.749 DA= 2.86 DHA= 8.65
50 LYS ( 49 ) A N -> 43 GLU ( 42 ) A O Sym= 1 Val= 0.678 DA= 2.84 DHA= 16.75
55 HIS ( 54 ) A N -> 40 VAL ( 39 ) A O Sym= 1 Val= 0.785 DA= 3.15 DHA= 6.37
57 LYS ( 56 ) A N -> 55 HIS ( 54 ) A ND1 Sym= 1 Val= 0.616 DA= 2.60 DHA= 10.31
57 LYS ( 56 ) A N -> 56 SER ( 55 ) A OG Sym= 1 Val= 0.291 DA= 2.94 DHA= 85.85
57 LYS ( 56 ) A NZ -> 37 GLU ( 36 ) A OE1 Sym= 1 Val= 0.283 DA= 3.72 DHA= 29.98
58 TYR ( 57 ) A N -> 55 HIS ( 54 ) A O Sym= 1 Val= 0.666 DA= 2.81 DHA= 16.58
58 TYR ( 57 ) A OH -> 35 ASP ( 34 ) A OD2 Sym= 1 Val= 0.806 DA= 2.74 DHA= 9.65
59 MET ( 58 ) A N -> 55 HIS ( 54 ) A O Sym= 1 Val= 0.473 DA= 3.19 DHA= 48.89
59 MET ( 58 ) A N -> 56 SER ( 55 ) A O Sym= 1 Val= 0.095 DA= 3.06 DHA= 44.59
61 ARG ( 60 ) A N -> 58 TYR ( 57 ) A O Sym= 1 Val= 0.697 DA= 2.90 DHA= 15.27
61 ARG ( 60 ) A NE -> 57 LYS ( 56 ) A O Sym= 1 Val= 0.487 DA= 3.19 DHA= 39.99
61 ARG ( 60 ) A NH1 -> 80 ASP ( 79 ) A OD2 Sym= 1 Val= 0.644 DA= 2.63 DHA= 14.89
61 ARG ( 60 ) A NH1 -> 75 ASN ( 74 ) A O Sym= 1 Val= 0.346 DA= 3.25 DHA= 44.91
61 ARG ( 60 ) A NH1 -> 74 HIS ( 73 ) A O Sym= 1 Val= 0.316 DA= 3.52 DHA= 42.52
61 ARG ( 60 ) A NH2 -> 80 ASP ( 79 ) A OD1 Sym= 1 Val= 0.759 DA= 3.03 DHA= 16.02
61 ARG ( 60 ) A NH2 -> 57 LYS ( 56 ) A O Sym= 1 Val= 0.539 DA= 2.80 DHA= 30.06
62 THR ( 61 ) A OG1 -> 41 LEU ( 40 ) A O Sym= 1 Val= 0.423 DA= 3.31 DHA= 18.18
63 SER ( 62 ) A N -> 72 ARG ( 71 ) A O Sym= 1 Val= 0.357 DA= 3.19 DHA= 57.44
64 PHE ( 63 ) A N -> 49 GLU ( 48 ) A OE2 Sym= 1 Val= 0.566 DA= 3.62 DHA= 17.15
65 ASP ( 64 ) A N -> 70 THR ( 69 ) A O Sym= 1 Val= 0.706 DA= 2.84 DHA= 10.49
66 SER ( 65 ) A N -> 66 SER ( 65 ) A OG Sym= 1 Val= 0.373 DA= 2.71 DHA= 80.35
67 ASP ( 66 ) A N -> 65 ASP ( 64 ) A OD1 Sym= 1 Val= 0.457 DA= 2.93 DHA= 47.66
68 SER ( 67 ) A N -> 68 SER ( 67 ) A OG Sym= 1 Val= 0.214 DA= 2.89 DHA= 84.54
68 SER ( 67 ) A N -> 65 ASP ( 64 ) A O Sym= 1 Val= 0.206 DA= 3.24 DHA= 52.76
68 SER ( 67 ) A OG -> 65 ASP ( 64 ) A OD2 Sym= 1 Val= 0.431 DA= 2.35 DHA= 77.98
69 TRP ( 68 ) A N -> 65 ASP ( 64 ) A O Sym= 1 Val= 0.503 DA= 2.62 DHA= 57.52
70 THR ( 69 ) A N -> 65 ASP ( 64 ) A O Sym= 1 Val= 0.618 DA= 3.20 DHA= 22.35
70 THR ( 69 ) A OG1 -> 68 SER ( 67 ) A O Sym= 1 Val= 0.367 DA= 3.26 DHA= 4.52
71 LEU ( 70 ) A N -> 14 LEU ( 13 ) A O Sym= 1 Val= 0.698 DA= 2.93 DHA= 17.07
72 ARG ( 71 ) A N -> 63 SER ( 62 ) A O Sym= 1 Val= 0.681 DA= 2.82 DHA= 17.04
72 ARG ( 71 ) A NE -> 13 ASP ( 12 ) A OD1 Sym= 1 Val= 0.841 DA= 2.89 DHA= 22.83
72 ARG ( 71 ) A NH1 -> 119 ASN ( 8 ) B O Sym= 1 Val= 0.458 DA= 2.70 DHA= 30.44
72 ARG ( 71 ) A NH2 -> 13 ASP ( 12 ) A OD2 Sym= 1 Val= 0.314 DA= 3.50 DHA= 37.81
73 LEU ( 72 ) A N -> 12 ALA ( 11 ) A O Sym= 1 Val= 0.554 DA= 2.77 DHA= 25.28
74 HIS ( 73 ) A N -> 61 ARG ( 60 ) A O Sym= 1 Val= 0.727 DA= 2.64 DHA= 4.72
74 HIS ( 73 ) A ND1 -> 61 ARG ( 60 ) A O Sym= 1 Val= 0.282 DA= 3.40 DHA= 36.13
74 HIS ( 73 ) A NE2 -> 119 ASN ( 8 ) B O Sym= 1 Val= 0.716 DA= 2.96 DHA= 10.39
75 ASN ( 74 ) A ND2 -> 172 THR ( 61 ) B O Sym= 1 Val= 0.261 DA= 3.33 DHA= 50.61
75 ASN ( 74 ) A ND2 -> 170 GLY ( 59 ) B O Sym= 1 Val= 0.742 DA= 3.15 DHA= 8.70
76 LEU ( 75 ) A N -> 10 GLU ( 9 ) A O Sym= 1 Val= 0.815 DA= 2.85 DHA= 4.65
77 GLN ( 76 ) A N -> 80 ASP ( 79 ) A OD2 Sym= 1 Val= 0.537 DA= 2.71 DHA= 39.51
77 GLN ( 76 ) A NE2 -> 75 ASN ( 74 ) A O Sym= 1 Val= 0.592 DA= 3.44 DHA= 10.08
79 LYS ( 78 ) A NZ -> 77 GLN ( 76 ) A OE1 Sym= 1 Val= 0.227 DA= 3.49 DHA= 59.15
80 ASP ( 79 ) A N -> 77 GLN ( 76 ) A O Sym= 1 Val= 0.556 DA= 2.76 DHA= 23.96
81 LYS ( 80 ) A N -> 78 ILE ( 77 ) A O Sym= 1 Val= 0.567 DA= 3.48 DHA= 12.69
82 GLY ( 81 ) A N -> 106 LEU ( 105 ) A O Sym= 1 Val= 0.781 DA= 2.94 DHA= 17.67
84 TYR ( 83 ) A N -> 104 SER ( 103 ) A O Sym= 1 Val= 0.795 DA= 2.79 DHA= 12.33
84 TYR ( 83 ) A OH -> 80 ASP ( 79 ) A O Sym= 1 Val= 0.745 DA= 2.47 DHA= 8.82
85 GLN ( 84 ) A N -> 34 GLN ( 33 ) A O Sym= 1 Val= 0.487 DA= 3.03 DHA= 37.72
86 CYS ( 85 ) A N -> 102 MET ( 101 ) A O Sym= 1 Val= 0.697 DA= 2.80 DHA= 19.74
87 ILE ( 86 ) A N -> 32 PHE ( 31 ) A O Sym= 1 Val= 0.726 DA= 2.87 DHA= 12.54
88 ILE ( 87 ) A N -> 100 HIS ( 99 ) A O Sym= 1 Val= 0.689 DA= 3.20 DHA= 13.40
89 HIS ( 88 ) A N -> 30 VAL ( 29 ) A O Sym= 1 Val= 0.802 DA= 2.92 DHA= 2.06
90 HIS ( 89 ) A N -> 97 ILE ( 96 ) A O Sym= 1 Val= 0.660 DA= 2.72 DHA= 16.44
91 LYS ( 90 ) A N -> 28 GLU ( 27 ) A O Sym= 1 Val= 0.639 DA= 3.02 DHA= 24.73
91 LYS ( 90 ) A NZ -> 92 LYS ( 91 ) A O Sym= 1 Val= 0.460 DA= 3.77 DHA= 13.49
91 LYS ( 90 ) A NZ -> 95 GLY ( 94 ) A O Sym= 1 Val= 0.091 DA= 3.62 DHA= 49.71
92 LYS ( 91 ) A N -> 95 GLY ( 94 ) A O Sym= 1 Val= 0.502 DA= 2.79 DHA= 52.24
94 THR ( 93 ) A N -> 94 THR ( 93 ) A OG1 Sym= 1 Val= 0.344 DA= 2.79 DHA= 81.91
97 ILE ( 96 ) A N -> 90 HIS ( 89 ) A O Sym= 1 Val= 0.520 DA= 3.00 DHA= 39.40
98 ARG ( 97 ) A NE -> 101 GLN ( 100 ) A OE1 Sym= 1 Val= 0.517 DA= 2.76 DHA= 22.52
99 ILE ( 98 ) A N -> 88 ILE ( 87 ) A O Sym= 1 Val= 0.776 DA= 2.80 DHA= 14.01
100 HIS ( 99 ) A N -> 88 ILE ( 87 ) A O Sym= 1 Val= 0.377 DA= 3.28 DHA= 54.78
100 HIS ( 99 ) A NE2 -> 17 GLN ( 16 ) A O Sym= 1 Val= 0.472 DA= 3.08 DHA= 42.50
102 MET ( 101 ) A N -> 86 CYS ( 85 ) A O Sym= 1 Val= 0.516 DA= 3.15 DHA= 38.46
104 SER ( 103 ) A N -> 84 TYR ( 83 ) A O Sym= 1 Val= 0.614 DA= 2.79 DHA= 26.98
104 SER ( 103 ) A OG -> 15 PRO ( 14 ) A O Sym= 1 Val= 0.322 DA= 3.23 DHA= 62.76
105 GLU ( 104 ) A N -> 2 LEU ( 1 ) A O Sym= 1 Val= 0.619 DA= 2.63 DHA= 18.77
106 LEU ( 105 ) A N -> 82 GLY ( 81 ) A O Sym= 1 Val= 0.723 DA= 2.81 DHA= 16.56
107 SER ( 106 ) A N -> 4 ILE ( 3 ) A O Sym= 1 Val= 0.552 DA= 2.59 DHA= 19.22
109 LEU ( 108 ) A N -> 6 ALA ( 5 ) A O Sym= 1 Val= 0.810 DA= 2.97 DHA= 12.92