Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 20.27 47 35.8 0.76 16 20.9 0.39 12 156.3 13.81
2 20.94 47 35.2 0.71 28 23.4 0.43 10 142.0 12.26
3 21.77 46 36.1 0.80 28 23.7 0.46 9 138.0 16.17
4 22.49 53 38.5 0.79 24 23.9 0.41 9 135.6 14.18
5 22.70 47 37.3 0.76 26 23.6 0.58 15 180.1 15.72
6 22.77 51 37.3 0.95 22 22.6 0.40 10 136.7 14.82
7 22.81 52 39.0 0.99 20 22.4 0.39 8 124.2 14.13
8 22.94 55 38.1 0.80 29 23.7 0.52 7 141.9 14.85
9 23.64 47 38.9 0.82 26 21.8 0.41 13 149.0 10.86
10 23.68 51 37.8 0.92 25 24.6 0.55 7 136.1 15.63
11 23.90 54 40.4 0.72 21 24.6 0.43 12 162.7 14.09
12 24.06 54 39.0 0.75 23 25.3 0.45 9 143.8 18.44
13 24.16 52 40.0 0.93 21 22.5 0.44 10 128.4 12.63
14 24.40 44 39.1 1.28 17 21.9 0.38 11 147.5 15.97
15 24.63 53 39.3 0.91 24 25.8 0.45 12 166.9 13.36
16 24.78 50 38.0 0.73 35 26.9 0.58 8 127.6 17.15
17 25.23 49 36.6 0.96 32 27.2 0.47 14 182.1 15.88
18 25.36 54 37.0 0.76 34 26.9 0.54 11 165.9 16.32
19 25.64 58 40.1 1.04 30 25.4 0.63 10 151.8 15.67
20 25.77 50 37.4 1.36 27 24.7 0.40 12 163.8 17.09
Ave 23.60 51 38.0 0.89 25 24.1 0.47 10 149.0 14.95
+/- 1.48 3 1.4 0.17 5 1.8 0.07 2 16.4 1.78
Min 20.27 44 35.2 0.71 16 20.9 0.38 7 124.2 10.86
Max 25.77 58 40.4 1.36 35 27.2 0.63 15 182.1 18.44
Constraints violated in 6 or more structures:
Cutoffs: Upper distance limits : 0.30 A
Lower distance limits : 0.20 A
Angle constraints : 5.00 deg
# mean max. 1 5 10 15 20
Upper HA VAL 84 - HN GLU- 85 3.13 15 0.34 0.51 ++ ++* +++ ++ +++ ++ # peak 18 # SUP 3.62
Upper HN ASP- 36 - HG3 PRO 37 4.06 6 0.16 0.49 * ++ + ++ # peak 118 # SUP 3.81
Upper HB3 GLU- 93 - HN ARG+ 94 3.74 9 0.27 0.71 + + ++ * ++++ # peak 173 # SUP 4.57
Upper HA GLN 89 - HN GLU- 90 3.21 8 0.23 0.39 + + ++ + ++* # peak 203 # SUP 1.75
HN GLU- 90 - HA ALA 92 # SUP 0.79
HN GLU- 90 - HA GLU- 93 # SUP 0.75
Upper HN GLU- 90 - HG2 GLU- 93 3.92 18 0.36 0.50 +++* +++++++++ +++++ # peak 204 # SUP 0.98
Upper HN THR 64 - HA ASN 65 4.40 20 0.46 0.56 +++++++++*++++++++++ # peak 248 # SUP 2.95
Upper HN GLU- 93 - HB3 GLU- 93 3.09 9 0.23 0.43 + *+ + ++++ + # peak 295 # SUP 3.62
Upper HN LYS+ 73 - HB3 LYS+ 76 4.35 10 0.31 0.56 +* + +++ ++ + + # peak 407 # SUP 0.75
HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.77
HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.85
Upper HB2 PHE 41 - HN HIS 51 5.08 15 0.40 0.65 + ++ +++*++++++ + + # peak 441 # SUP 2.17
HB3 PHE 41 - HN HIS 51 # SUP 2.59
Upper HN HIS 69 - HB3 PHE 70 4.54 10 0.30 0.60 + ++ ++* + ++ + # peak 491 # SUP 5.05
Upper HN ASP- 42 - QD2 LEU 45 4.91 13 0.30 0.64 + +++ ++* + +++++ # peak 504 # SUP 1.50
Upper HD3 LYS+ 80 - HN GLN 81 4.55 9 0.23 0.61 ++++ + ++ * + # peak 516 # SUP 7.15
HD3 LYS+ 77 - HN GLN 81 # SUP 0.76
Upper HN HIS 75 - HB3 LYS+ 77 3.51 8 0.28 0.44 + +++* + + + # peak 519 # SUP 5.11
HN HIS 75 - HB3 LYS+ 76 # SUP 5.38
HG3 ARG+ 71 - HN HIS 75 # SUP 4.62
HN HIS 75 - HB2 ARG+ 78 # SUP 0.65
Upper HG3 ARG+ 78 - HN LYS+ 80 3.75 19 0.40 0.55 ++++ +++*+++++++++++ # peak 551 # SUP 3.29
Upper HN LEU 79 - HG LEU 79 3.63 8 0.22 0.54 + + ++*++ + # peak 585 # SUP 8.69
Upper HN LEU 79 - HG3 LYS+ 80 3.71 7 0.23 0.57 + + + + + * + # peak 588 # SUP 5.25
HN LEU 79 - HG2 LYS+ 80 # SUP 5.77
HN LEU 79 - HD2 LYS+ 80 # SUP 5.12
HG2 LYS+ 76 - HN LEU 79 # SUP 1.12
Upper HN LYS+ 76 - HG2 LYS+ 76 4.04 14 0.38 0.57 + + + +++ +++*+ +++ # peak 612 # SUP 6.21
Upper HN ARG+ 71 - HD3 ARG+ 71 4.52 9 0.21 0.43 ++ ++ + + ++* # peak 647 # SUP 5.18
Upper QD1 LEU 50 - HN ARG+ 52 3.97 19 0.63 1.04 ++++++++++ +++++++*+ # peak 737 # SUP 2.74
HN ARG+ 52 - HG LEU 66 # SUP 0.75
HN ARG+ 52 - QD2 LEU 82 # SUP 0.10
HN ARG+ 52 - HB2 ARG+ 58 # SUP 1.45
Upper HN CYS 53 - HB2 LEU 79 4.04 20 0.70 0.93 ++++++++++++++++++*+ # peak 755 # SUP 2.60
HN CYS 53 - QB ALA 55 # SUP 0.78
HN CYS 53 - QB ALA 57 # SUP 0.95
Upper HN CYS 53 - QD1 LEU 66 4.31 17 0.37 0.57 *++++ ++++++++++++ # peak 764 # SUP 1.50
HN ARG+ 52 - QD1 LEU 66 # SUP 2.04
Upper HN LEU 45 - HD2 PRO 46 4.43 11 0.24 0.34 * ++++++ +++ + # peak 786 # SUP 7.58
Upper HG LEU 54 - HN ALA 55 4.43 15 0.38 0.61 ++++ +*+ ++++++++ # peak 799 # SUP 6.59
Upper HN LYS+ 77 - HG3 ARG+ 78 4.88 10 0.33 0.61 + ++ +* + + ++ + # peak 836 # SUP 4.17
Upper HB3 GLU- 40 - HN ASP- 44 4.24 19 0.58 0.81 ++++++++ +++*+++++++ # peak 843 # SUP 0.97
HN ASP- 44 - HG3 PRO 46 # SUP 0.56
Upper HA PRO 46 - HN GLY 49 4.92 9 0.25 0.45 ++ + *++ + + + # peak 871 # SUP 2.38
Upper HN GLY 49 - HG LEU 50 4.78 14 0.34 0.68 ++++ + + +++ +* ++ + # peak 872 # SUP 5.08
Upper HB3 PHE 60 - HN ASP- 62 4.19 17 0.43 0.63 ++++++ * +++++++ +++ # peak 879 # SUP 5.96
Upper HN HIS 51 - HN ARG+ 52 4.17 6 0.25 0.44 * + ++ ++ # peak 1018 # SUP 5.10
Upper HN PHE 41 - HB2 ASP- 42 5.14 11 0.30 0.51 + *+++ ++++++ # peak 1511 # SUP 3.27
HB3 ASP- 36 - HN PHE 41 # SUP 0.40
Upper HB3 GLN 81 - HA GLN 89 3.83 11 0.32 0.62 +++ + ++ ++ * + + # peak 264 # SUP 0.75
Upper HB3 PRO 37 - HA GLU- 40 3.65 19 0.51 0.67 +*++++++++++++ +++++ # peak 276 # SUP 1.78
Upper HA GLU- 40 - HG3 PRO 43 3.21 17 0.52 0.80 + ++++++++++*+ + +++ # peak 277 # SUP 1.75
HA GLU- 40 - HB3 PRO 43 # SUP 0.74
HG2 PRO 37 - HA GLU- 40 # SUP 3.02
Upper HG LEU 45 - HA LEU 50 3.74 15 0.51 0.94 + +++++ + + *++++++ # peak 316 # SUP 1.68
Upper HB3 GLU- 40 - HD2 PRO 43 2.95 12 0.32 0.59 + ++++++*+ ++ + # peak 402 # SUP 1.45
Upper HA PHE 41 - HD3 PRO 43 3.75 15 0.40 0.72 ++++++ + +++ * ++++ # peak 404 # SUP 1.58
Upper HB2 ARG+ 71 - HB3 SER 72 3.98 8 0.23 0.52 + + * + + + ++ # peak 678 # SUP 3.72
Upper HB3 PRO 37 - HG3 PRO 43 2.40 8 0.27 0.91 ++ + *++++ # peak 763 # SUP 2.26
Upper HB2 ASP- 44 - HA LEU 45 3.26 20 0.53 0.82 ++++++++*+++++++++++ # peak 1058 # SUP 4.85
Upper HG LEU 45 - QD2 LEU 50 3.77 9 0.27 0.67 + *++ +++ + + # peak 1260 # SUP 1.67
Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.02 12 0.26 0.39 *+++++ + +++++ # peak 1520 # SUP 2.25
Upper HA PHE 60 - HB ILE 61 4.75 17 0.38 0.67 +++++++++++ + +*+++ # peak 1577 # SUP 6.31
HA TYR 59 - HB ILE 61 # SUP 1.52
Upper HA PHE 60 - HG13 ILE 61 5.19 14 0.28 0.43 *+++ ++++ + + + +++ # peak 1588 # SUP 5.89
Upper HB2 PHE 41 - HN LEU 50 3.96 11 0.25 0.70 +++++ ++* + + + # peak 1616 # SUP 2.25
HB3 PHE 41 - HN LEU 50 # SUP 2.86
Upper HA LEU 79 - HB2 LEU 82 4.66 15 0.39 0.67 ++*++ ++ ++++++++ # peak 1678 # SUP 2.23
Upper HG LEU 54 - HA LEU 82 3.41 8 0.25 0.61 + ++ * ++ ++ # peak 1682 # SUP 0.02
HD3 LYS+ 80 - HA LEU 82 # SUP 0.02
HA LEU 82 - HB3 GLU- 85 # SUP 0.02
Upper HN GLY 49 - QD1 LEU 50 4.41 7 0.22 0.72 ++ ++ ++ * # peak 1686 # SUP 6.03
Upper HG3 ARG+ 78 - HG LEU 82 4.58 19 0.46 0.73 ++++++++++ ++++*++++ # peak 1734 # SUP 0.98
HG2 PRO 37 - HB2 LEU 45 # SUP 0.19
Upper HB3 PRO 46 - HB2 TYR 59 5.34 12 0.32 0.58 ++++ + + +* ++++ # peak 1771 # SUP 2.50
Upper HN ASP- 62 - HB3 ASN 65 4.58 20 0.57 0.78 ++++++++++++++++*+++ # peak 1791 # SUP 5.90
Upper HA THR 68 - HD3 ARG+ 71 4.21 6 0.20 0.47 * ++ + + + # peak 1888 # SUP 2.99
Upper HA THR 68 - HA HIS 69 4.10 20 0.58 0.68 ++++++++*+++++++++++ # peak 1891 # SUP 5.45
Upper HG LEU 66 - QD PHE 70 4.00 20 0.59 1.36 +++++++++++++++++++* # peak 1902 # SUP 2.79
HG LEU 66 - HN HIS 69 # SUP 4.93
Upper HD21 ASN 65 - HG LEU 66 4.05 20 0.58 1.28 +++++++++++++*++++++ # peak 1904 # SUP 4.86
HN ARG+ 52 - HG LEU 66 # SUP 0.75
Upper HG2 ARG+ 52 - HB2 LEU 79 3.64 15 0.39 0.68 ++++++ +++ ++ ++*+ # peak 1959 # SUP 2.78
Upper HD3 ARG+ 58 - HG LEU 79 4.05 9 0.23 0.45 + + * + ++++ + # peak 1988 # SUP 1.72
HD3 ARG+ 78 - HG LEU 79 # SUP 4.19
Upper HB2 CYS 56 - HG2 LYS+ 76 4.71 10 0.29 0.54 + + *++++ + ++ # peak 2018 # SUP 0.75
Upper HG3 ARG+ 71 - HB3 HIS 75 3.64 13 0.32 0.53 ++ +++ +++*+ ++ + # peak 2027 # SUP 3.16
HG3 ARG+ 71 - HB2 HIS 75 # SUP 3.12
HB2 HIS 75 - HB3 LYS+ 77 # SUP 2.42
HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.36
Upper HD3 ARG+ 52 - HB2 LEU 79 3.96 11 0.29 0.59 + ++++* + ++ + + # peak 2133 # SUP 2.70
Upper HA LEU 66 - HA HIS 69 4.63 19 0.43 0.64 ++++++++ ++++*++++++ # peak 2178 # SUP 2.25
Upper HB2 CYS 53 - QD1 LEU 66 4.54 15 0.38 0.57 * +++ +++++++ ++++ # peak 2235 # SUP 1.50
Upper HB3 CYS 53 - HB3 LEU 54 5.31 17 0.50 0.71 +*+++++++++ ++ + +++ # peak 2237 # SUP 5.58
HB3 CYS 53 - HB3 LEU 66 # SUP 0.75
HB3 CYS 53 - HB3 LEU 82 # SUP 0.21
Upper HA VAL 84 - QD TYR 87 5.00 6 0.20 0.62 ++ + * + + # peak 77 # SUP 0.75
QD TYR 87 - HA ALA 92 # SUP 1.86
QD TYR 87 - HA GLN 89 # SUP 0.27
Upper QD TYR 59 - HA ARG+ 78 5.50 7 0.21 0.51 ++ +++ * + # peak 95 # SUP 1.28
QD TYR 59 - HA LYS+ 80 # SUP 0.55
HA LEU 54 - QD TYR 59 # SUP 0.23
HA1 GLY 47 - QD TYR 59 # SUP 0.44
HA2 GLY 47 - QD TYR 59 # SUP 0.44
Angle PSI CYS 53 118.00 150.00 19 9.85 14.20 ++++ ++++++++++++*++
Angle PHI LEU 54 289.00 309.00 20 9.10 12.71 +++++++++++++++++*++
Angle PHI THR 64 280.00 300.00 17 7.01 11.83 +++++++++ +++* + +++
Angle PHI ASN 65 287.00 307.00 10 4.05 10.28 ++ ++ * ++ ++ +
Angle PSI THR 68 309.00 329.00 20 12.88 18.44 +++++++++++*++++++++
Angle PHI PHE 70 266.00 302.00 10 4.56 8.37 +++++ + + ++*
Angle PHI HIS 75 286.00 306.00 10 5.20 15.49 + *++ + ++ +++
Angle PSI LYS+ 76 310.00 330.00 11 6.15 12.03 +++ *++ + ++ ++
Angle PHI LYS+ 77 285.00 305.00 7 4.22 9.52 ++ + * + + +
Angle PHI LEU 79 285.00 305.00 6 3.72 12.08 + * + + + +
Angle PSI LEU 79 310.00 330.00 20 13.57 17.15 +++++++++++++++*++++
Angle PHI LYS+ 80 286.00 306.00 16 7.47 10.62 ++++++ + + +*++++++
64 violated distance constraints.
12 violated angle constraints.
RMSDs for residues 40..82:
Average backbone RMSD to mean : 0.61 +/- 0.19 A (0.38..1.05 A)
Average heavy atom RMSD to mean : 1.13 +/- 0.20 A (0.89..1.62 A)