Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 0.48 1 2.9 0.22 0 1.8 0.12 0 8.4 1.66
2 0.59 1 3.4 0.21 0 2.2 0.09 0 16.0 3.27
3 0.59 3 3.3 0.24 0 1.9 0.12 0 10.8 2.39
4 0.60 0 3.6 0.19 0 2.2 0.14 0 16.1 2.03
5 0.67 2 3.6 0.26 0 2.3 0.10 0 14.6 1.85
6 0.68 1 3.8 0.22 0 2.3 0.12 0 15.4 3.73
7 0.73 1 3.5 0.32 0 2.6 0.12 0 8.2 1.21
8 0.75 3 3.4 0.36 0 2.4 0.12 0 18.1 2.55
9 0.76 1 3.1 0.25 1 2.5 0.29 0 14.2 2.46
10 0.77 3 4.1 0.29 0 2.3 0.12 0 12.9 2.00
11 0.77 1 3.7 0.57 0 1.6 0.09 0 11.3 1.79
12 0.80 2 3.8 0.27 0 2.6 0.15 0 13.7 2.86
13 0.80 1 4.0 0.21 0 2.7 0.15 0 20.7 2.15
14 0.81 2 4.2 0.23 0 2.6 0.11 0 12.3 2.77
15 0.83 3 4.6 0.42 0 1.7 0.08 0 23.4 2.50
16 0.85 3 3.8 0.27 0 2.9 0.15 0 14.3 2.09
17 0.85 2 4.2 0.30 0 2.3 0.15 0 26.1 4.35
18 0.89 2 4.1 0.39 0 2.3 0.10 0 22.6 3.90
19 0.91 1 4.2 0.33 0 2.4 0.19 0 26.8 4.52
20 0.91 4 4.5 0.26 0 3.0 0.15 0 13.4 2.32
Ave 0.75 2 3.8 0.29 0 2.3 0.13 0 16.0 2.62
+/- 0.12 1 0.4 0.09 0 0.4 0.05 0 5.3 0.88
Min 0.48 0 2.9 0.19 0 1.6 0.08 0 8.2 1.21
Max 0.91 4 4.6 0.57 1 3.0 0.29 0 26.8 4.52
Constraints violated in 1 or more structures:
Cutoffs: Upper distance limits : 0.20 A
Lower distance limits : 0.20 A
Van der Waals : 0.20 A
Angle constraints : 5.00 deg
# mean max. 1 5 10 15 20
Upper HN ILE 61 - HB ILE 61 3.33 4 0.14 0.24 ++ * +
Upper HB2 LEU 50 - HN HIS 51 4.26 1 0.03 0.27 *
Upper HN ASP- 36 - HB3 ASP- 36 3.14 2 0.04 0.33 + *
Upper HN ASN 38 - HB3 ASN 38 3.27 2 0.06 0.26 + *
Upper HB VAL 84 - HN GLU- 85 3.64 2 0.06 0.21 + *
Upper HN GLU- 40 - HB3 GLU- 40 3.14 2 0.06 0.24 * +
Upper HG LEU 66 - HN LYS+ 67 4.69 3 0.05 0.35 + +*
Upper HN ASN 38 - HB2 ASN 38 3.27 2 0.03 0.26 *+
Upper HA LEU 50 - HN HIS 51 3.36 1 0.05 0.27 *
Upper HN VAL 84 - HB VAL 84 3.52 2 0.07 0.24 * +
Upper HN VAL 84 - HN GLU- 85 3.98 6 0.14 0.36 + + +* ++
Upper HB2 HIS 75 - HN LYS+ 76 3.86 1 0.14 0.20 *
Upper HA ARG+ 71 - HN SER 72 3.14 1 0.02 0.39 *
Upper HA VAL 84 - HN GLU- 85 2.90 1 0.07 0.29 *
Upper HA TYR 87 - HN SER 88 3.05 2 0.05 0.57 * +
Upper HN ASP- 62 - HB3 ASN 65 3.89 1 0.06 0.21 *
Upper HB3 HIS 51 - HD2 HIS 51 3.30 1 0.07 0.21 *
Upper QB LEU 66 - HZ PHE 70 4.98 3 0.14 0.21 * + +
VdW O ALA 39 - C GLU- 40 2.60 1 0.04 0.29 *
18 violated distance constraints.
1 violated van der Waals constraint.
0 violated angle constraints.
RMSDs for residues 40..82:
Average backbone RMSD to mean : 0.83 +/- 0.21 A (0.55..1.39 A)
Average heavy atom RMSD to mean : 1.43 +/- 0.22 A (1.14..2.03 A)
Pairwise RMSD table [A]:
(Mean structure is "selected atoms" fitted for residues 40..82.)
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean
1 1.24 1.25 1.34 1.43 1.39 1.21 1.37 1.20 0.97 1.07 1.25 1.44 1.36 1.63 1.17 1.37 1.76 1.63 0.94 0.98
2 2.08 0.69 1.24 0.96 0.67 1.22 0.85 1.03 0.96 0.97 1.01 1.18 0.87 1.18 1.23 0.91 1.28 0.99 0.91 0.55
3 1.95 1.59 0.96 1.24 1.10 1.12 1.04 0.82 0.82 1.15 1.08 1.07 1.03 1.28 1.45 1.02 1.19 0.80 0.79 0.60
4 2.13 2.32 1.86 1.29 1.39 1.06 1.11 1.39 1.29 1.19 1.45 0.80 0.97 1.38 1.64 0.99 1.78 1.29 0.76 0.88
5 2.10 1.67 1.69 2.08 0.72 1.28 0.35 1.58 1.55 0.79 1.41 1.00 0.66 1.00 1.17 0.73 1.90 1.23 1.07 0.78
6 1.98 1.75 1.71 2.17 1.44 1.50 0.69 1.47 1.35 1.03 1.36 1.27 0.74 0.95 1.35 0.81 1.71 1.13 1.14 0.79
7 2.20 2.17 2.24 2.04 2.19 2.36 1.19 1.20 1.29 0.84 1.01 0.85 1.19 1.71 0.98 1.28 1.73 1.49 0.85 0.85
8 2.05 1.72 1.89 2.08 1.49 1.79 2.00 1.42 1.41 0.75 1.34 0.85 0.55 0.85 1.23 0.58 1.79 1.01 0.93 0.62
9 2.12 2.06 1.99 2.66 2.49 2.41 2.23 2.43 0.78 1.26 1.20 1.38 1.50 1.68 1.36 1.43 1.18 1.09 1.15 0.93
10 1.93 1.87 1.86 2.51 2.27 2.19 2.14 2.12 1.44 1.26 1.28 1.48 1.37 1.64 1.52 1.37 1.27 1.28 1.02 0.91
11 1.89 1.70 1.75 1.89 1.56 1.69 1.88 1.64 2.19 2.02 1.07 0.94 0.77 1.31 0.89 0.92 1.84 1.37 0.90 0.66
12 2.18 2.01 1.85 2.00 2.16 1.94 2.05 2.15 2.45 2.20 1.72 1.33 1.29 1.74 1.00 1.37 1.62 1.50 1.02 0.94
13 2.08 1.99 1.82 1.53 1.75 1.99 1.79 1.74 2.46 2.41 1.69 1.91 0.88 1.30 1.33 0.88 1.79 1.20 0.90 0.78
14 2.16 2.09 1.91 1.95 1.66 1.81 1.80 1.76 2.35 2.13 1.81 2.21 1.74 0.94 1.40 0.61 1.82 1.20 0.91 0.66
15 2.27 2.15 2.06 2.18 1.78 1.80 2.46 1.75 2.62 2.36 2.13 2.42 1.82 1.78 1.75 0.85 1.98 1.12 1.35 1.06
16 2.07 1.94 2.26 2.44 2.05 2.06 2.00 1.79 2.46 2.34 1.88 1.92 2.04 2.22 2.52 1.42 1.92 1.64 1.18 1.03
17 2.06 2.00 1.79 1.96 1.71 1.89 2.31 1.66 2.41 2.26 1.77 2.31 1.82 1.61 1.55 2.25 1.77 0.98 0.92 0.67
18 2.64 2.21 1.96 2.67 2.55 2.58 2.84 2.52 2.23 2.31 2.52 2.64 2.69 2.84 2.90 2.78 2.66 1.44 1.60 1.39
19 2.19 1.90 1.80 2.41 2.12 2.25 2.46 1.76 1.98 2.11 2.30 2.59 2.17 2.22 2.10 2.37 1.93 2.16 1.19 0.89
20 1.92 2.05 1.75 1.48 1.81 2.05 1.94 1.94 2.50 2.28 1.72 1.90 1.60 1.81 2.10 2.01 1.81 2.65 2.26 0.56
mean 1.47 1.27 1.14 1.52 1.24 1.33 1.56 1.20 1.72 1.53 1.16 1.52 1.27 1.33 1.55 1.58 1.32 2.03 1.55 1.31
Average pairwise RMSD of each structure to the rest of the bundle:
Structure 1 (bb ): 1.32 +/- 0.21 A (0.94..1.76 A)
(heavy): 2.11 +/- 0.16 A (1.89..2.64 A)
Structure 2 (bb ): 1.02 +/- 0.18 A (0.67..1.28 A)
(heavy): 1.96 +/- 0.20 A (1.59..2.32 A)
Structure 3 (bb ): 1.05 +/- 0.20 A (0.69..1.45 A)
(heavy): 1.88 +/- 0.17 A (1.59..2.26 A)
Structure 4 (bb ): 1.23 +/- 0.27 A (0.76..1.78 A)
(heavy): 2.12 +/- 0.33 A (1.48..2.67 A)
Structure 5 (bb ): 1.12 +/- 0.38 A (0.35..1.90 A)
(heavy): 1.92 +/- 0.33 A (1.44..2.55 A)
Structure 6 (bb ): 1.15 +/- 0.31 A (0.67..1.71 A)
(heavy): 1.99 +/- 0.29 A (1.44..2.58 A)
Structure 7 (bb ): 1.21 +/- 0.26 A (0.84..1.73 A)
(heavy): 2.16 +/- 0.26 A (1.79..2.84 A)
Structure 8 (bb ): 1.02 +/- 0.36 A (0.35..1.79 A)
(heavy): 1.91 +/- 0.27 A (1.49..2.52 A)
Structure 9 (bb ): 1.27 +/- 0.24 A (0.78..1.68 A)
(heavy): 2.29 +/- 0.29 A (1.44..2.66 A)
Structure 10 (bb ): 1.26 +/- 0.24 A (0.78..1.64 A)
(heavy): 2.14 +/- 0.25 A (1.44..2.51 A)
Structure 11 (bb ): 1.07 +/- 0.27 A (0.75..1.84 A)
(heavy): 1.88 +/- 0.25 A (1.56..2.52 A)
Structure 12 (bb ): 1.28 +/- 0.21 A (1.00..1.74 A)
(heavy): 2.14 +/- 0.26 A (1.72..2.64 A)
Structure 13 (bb ): 1.15 +/- 0.27 A (0.80..1.79 A)
(heavy): 1.95 +/- 0.30 A (1.53..2.69 A)
Structure 14 (bb ): 1.05 +/- 0.34 A (0.55..1.82 A)
(heavy): 1.99 +/- 0.30 A (1.61..2.84 A)
Structure 15 (bb ): 1.35 +/- 0.35 A (0.85..1.98 A)
(heavy): 2.14 +/- 0.35 A (1.55..2.90 A)
Structure 16 (bb ): 1.35 +/- 0.27 A (0.89..1.92 A)
(heavy): 2.18 +/- 0.26 A (1.79..2.78 A)
Structure 17 (bb ): 1.06 +/- 0.32 A (0.58..1.77 A)
(heavy): 1.99 +/- 0.30 A (1.55..2.66 A)
Structure 18 (bb ): 1.65 +/- 0.25 A (1.18..1.98 A)
(heavy): 2.54 +/- 0.26 A (1.96..2.90 A)
Structure 19 (bb ): 1.24 +/- 0.23 A (0.80..1.64 A)
(heavy): 2.16 +/- 0.22 A (1.76..2.59 A)
Structure 20 (bb ): 1.03 +/- 0.20 A (0.76..1.60 A)
(heavy): 1.98 +/- 0.29 A (1.48..2.65 A)
Mean structure (bb ): 0.83 +/- 0.21 A (0.55..1.39 A)
(heavy): 1.43 +/- 0.22 A (1.14..2.03 A)
Average global and local displacements [A]:
backbone heavy atoms backbone heavy atoms
36 ASP- : 2.45 2.56 0.00 0.00
37 PRO : 2.36 2.43 0.30 0.57
38 ASN : 3.07 4.04 0.49 1.68
39 ALA : 2.75 3.02 0.58 0.92
40 GLU- : 1.81 3.02 0.56 2.12
41 PHE : 1.26 2.50 0.35 2.51
42 ASP- : 1.24 1.70 0.21 0.60
43 PRO : 1.30 1.52 0.15 0.28
44 ASP- : 1.17 1.51 0.11 0.75
45 LEU : 0.82 1.71 0.15 1.29
46 PRO : 0.88 0.93 0.11 0.16
47 GLY : 1.43 1.54 0.12 0.25
48 GLY : 1.22 1.21 0.17 0.20
49 GLY : 0.85 1.13 0.24 0.58
50 LEU : 1.01 1.65 0.19 1.11
51 HIS : 0.54 0.62 0.14 0.30
52 ARG+ : 0.51 1.71 0.08 1.49
53 CYS : 0.50 0.70 0.04 0.45
54 LEU : 0.57 0.88 0.04 0.77
55 ALA : 0.61 0.68 0.07 0.16
56 CYS : 0.63 0.85 0.08 0.31
57 ALA : 0.61 0.68 0.06 0.10
58 ARG+ : 0.46 1.51 0.04 1.40
59 TYR : 0.43 1.91 0.06 1.87
60 PHE : 0.45 0.87 0.07 0.77
61 ILE : 0.54 1.01 0.05 0.83
62 ASP- : 0.60 1.17 0.10 0.88
63 SER : 0.58 0.62 0.09 0.14
64 THR : 0.58 0.71 0.04 0.10
65 ASN : 0.59 0.84 0.03 0.25
66 LEU : 0.51 0.70 0.04 0.76
67 LYS+ : 0.48 1.38 0.03 1.26
68 THR : 0.48 0.62 0.03 0.13
69 HIS : 0.47 0.54 0.03 0.22
70 PHE : 0.42 0.91 0.05 0.74
71 ARG+ : 0.39 1.34 0.04 1.26
72 SER : 0.35 0.39 0.04 0.06
73 LYS+ : 0.48 1.59 0.02 1.25
74 ASP- : 0.59 1.04 0.02 0.62
75 HIS : 0.47 0.49 0.01 0.18
76 LYS+ : 0.40 0.96 0.04 0.80
77 LYS+ : 0.59 1.31 0.05 1.21
78 ARG+ : 0.65 1.87 0.04 1.60
79 LEU : 0.52 0.83 0.03 0.62
80 LYS+ : 0.60 1.43 0.03 1.19
81 GLN : 0.62 1.56 0.05 1.41
82 LEU : 0.95 1.56 0.12 0.88
83 SER : 1.38 1.94 0.46 1.19
84 VAL : 2.16 2.72 0.66 1.90
85 GLU- : 3.74 5.43 0.69 2.55
86 PRO : 4.23 4.46 0.63 1.25
87 TYR : 3.94 5.13 0.52 2.57
88 SER : 3.55 4.02 0.66 1.37
89 GLN : 3.19 3.70 0.43 1.80
90 GLU- : 4.43 5.31 0.45 1.56
91 GLU- : 4.97 5.93 0.46 1.56
92 ALA : 4.36 4.38 0.44 0.73
93 GLU- : 4.73 5.25 0.48 1.54
94 ARG+ : 5.79 7.65 0.56 2.53
95 ALA : 5.88 6.02 0.57 0.71
96 ALA : 5.63 5.83 0.57 0.75
97 GLY : 6.42 6.57 0.89 1.17
98 MET : 6.62 7.64 0.89 2.43
99 GLY : 6.37 6.45 0.93 1.31
100 SER : 6.33 6.63 0.67 1.33
101 TYR : 6.45 7.95 0.49 2.63
102 VAL : 7.27 7.50 0.00 0.00