Structural statistics:
str target upper limits van der Waals torsion angles
function # rms max # sum max # rms max
1 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0040 0.03
2 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0000 0.00
3 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0002 0.00
4 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0020 0.02
5 0.19 1 0.0005 0.03 1 0.8 0.27 0 0.0073 0.04
6 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0133 0.12
7 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0103 0.08
8 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0025 0.02
9 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0040 0.03
10 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0000 0.00
11 0.20 1 0.0006 0.03 1 0.8 0.27 0 0.0056 0.04
12 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0071 0.04
13 0.20 3 0.0010 0.05 1 0.8 0.27 0 0.0037 0.02
14 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0015 0.01
15 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0249 0.18
16 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0000 0.00
17 0.20 2 0.0011 0.07 1 0.8 0.27 0 0.0041 0.04
18 0.20 1 0.0005 0.03 1 0.9 0.27 0 0.0047 0.02
19 0.20 2 0.0008 0.04 1 0.8 0.27 0 0.0271 0.17
20 0.20 2 0.0007 0.03 1 0.9 0.27 0 0.0055 0.03
Ave 0.20 1 0.0006 0.04 1 0.8 0.27 0 0.0064 0.04
+/- 2.82E-03 1 0.0002 0.01 0 0.0 0.00 0 0.0074 0.05
Min 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0000 0.00
Max 0.20 3 0.0011 0.07 1 0.9 0.27 0 0.0271 0.18
Cut 0.02 0.20 5.00
Constraints violated in 6 or more structures:
# mean max. 1 5 10 15 20
Upper HA PRO 34 - QE PHE 35 6.50 20 0.03 0.03 ++++++*+++++++++++++ peak 5935
VdW HA ILE 33 - CD PRO 34 2.60 20 0.27 0.27 +++++*++++++++++++++
1 violated distance restraint.
1 violated van der Waals restraint.
0 violated angle restraints.
Consensus secondary structure in 6 or more conformers:
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 91
5-turn : >5555< >5555<
4-turn : >>>>XXX<<<< >>>><<<<>>>>XXXX<<<< >>>>XXXXXXXXXXXXXXX<<<<
3-turn : >>3<X33< >33< >33X33< >>3XX3X<3<
Summary : HHHHHHHHH HHHHHH HHHHHHHHHH HHHHHHHHHHHHHHHHHHHHH
Sequence : MGHHHHHHSHMAKPTARGEAGSRDERRALAMKIPFPTDKIVNLPVDDFNELLARYPLTESQLALVRDIRRRGKNKVAAQNYRKRKLETIVQ
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 91
Split angles: mean1 mean2 dev # 1 5 10 15 20
CHI1 LYS 13 -77.8 47.0 12.2 4 + ++ +
PSI LYS 13 70.8 160.1 1.1 8 ++ ++ ++ + +
CHI1 ASP 46 -103.7 -150.6 0.9 6 + ++ + ++
CHI1 ASP 47 -61.9 -144.7 1.5 2 + +
CHI2 ARG 70 71.6 161.5 9.7 8 + + +++ + ++
CHI1 VAL 76 -174.7 67.3 1.6 7 ++ + + + + +
CHI1 GLN 79 -64.6 61.8 10.8 9 ++ + + + +++ +
PSI TYR 81 155.8 -47.0 10.1 7 + + + + + + +
CHI1 ILE 89 -54.4 56.3 2.7 5 + + ++ +
CHI21 ILE 89 171.5 -60.9 3.7 9 + ++ + ++ + ++
10 split dihedral angle distributions.
Ramachandran plot outliers:
# 1 5 10 15 20
LYS 13 1 ...... ..*.. ....
Residues in most favored regions : 85.2 %
Residues in additionally allowed regions: 14.8 % (symbol: .)
Residues in generously allowed regions : 0.0 % (symbol: +)
Residues in disallowed regions : 0.1 % (symbol: *)
Hydrogen bonds: # 1 5 10 15 20
H ALA 28 - O GLU 25 6 +++ ++ +
H LEU 29 - O GLU 25 20 ++++++++++++++++++++
H ALA 30 - O ARG 26 18 ++ +++++++ +++++++++
H MET 31 - O ALA 28 12 ++ ++++ ++++++
H ILE 40 - O THR 37 20 ++++++++++++++++++++
H ASN 42 - O ASP 38 20 ++++++++++++++++++++
HD21 ASN 42 - N ASN 42 20 ++++++++++++++++++++
H LEU 43 - O LYS 39 20 ++++++++++++++++++++
H PHE 48 - O PRO 44 20 ++++++++++++++++++++
H GLU 50 - O ASP 46 15 ++++++++ ++ ++ +++
H LEU 51 - O ASP 47 13 + ++ ++++++ ++ ++
H ARG 54 - O GLU 50 20 ++++++++++++++++++++
H THR 58 - OE1 GLN 61 9 + + ++ ++ +++
H LEU 62 - O THR 58 20 ++++++++++++++++++++
H LEU 64 - O GLN 61 20 ++++++++++++++++++++
H VAL 65 - O GLN 61 20 ++++++++++++++++++++
H ARG 66 - O LEU 62 20 ++++++++++++++++++++
H ILE 68 - O LEU 64 20 ++++++++++++++++++++
H ARG 70 - O ARG 66 14 + ++ ++ ++ ++++ + ++
H ARG 71 - O ASP 67 20 ++++++++++++++++++++
H GLY 72 - O ILE 68 17 +++++++++ + +++++++
H LYS 73 - O ARG 69 18 ++++++++++++++ ++ ++
H ASN 74 - O ARG 70 12 ++ + ++++ ++++ +
H VAL 76 - O LYS 73 6 + + + + + +
H ALA 77 - O LYS 73 16 +++ +++ ++++++ ++++
H ALA 78 - O LYS 75 7 +++ + + + +
H GLN 79 - O VAL 76 10 ++++ ++ ++ ++
27 hydrogen bonds.
RMSDs for residues 21..66:
Average backbone RMSD to mean : 0.22 +/- 0.07 A (0.13..0.39 A; 20 structures)
Average heavy atom RMSD to mean : 0.72 +/- 0.08 A (0.59..0.90 A; 20 structures)