Structural statistics:
str target upper limits van der Waals torsion angles RDCs
function # rms max # sum max # rms max # rms max
1 0.33 5 0.0034 0.10 2 0.9 0.26 0 0.0000 0.00 0 0.1620 1.34
2 0.33 3 0.0027 0.10 2 0.9 0.26 0 0.0012 0.01 0 0.1456 1.19
3 0.32 4 0.0034 0.15 2 0.9 0.25 0 0.0000 0.00 0 0.0542 0.28
4 0.36 4 0.0036 0.15 2 0.8 0.26 0 0.0102 0.06 0 0.1188 0.82
5 0.37 5 0.0034 0.15 2 1.0 0.26 0 0.0029 0.02 0 0.1901 1.26
6 0.36 9 0.0033 0.10 2 1.0 0.26 0 0.1805 1.51 0 0.0984 0.77
7 0.41 4 0.0055 0.25 2 1.0 0.26 0 0.0000 0.00 0 0.1675 1.38
8 0.42 10 0.0045 0.14 2 1.4 0.25 0 0.0239 0.20 0 0.0623 0.35
9 0.41 6 0.0038 0.14 2 1.2 0.26 0 0.0386 0.32 0 0.0582 0.34
10 0.43 6 0.0049 0.16 2 0.9 0.25 0 0.0000 0.00 0 0.1015 0.57
11 0.43 5 0.0055 0.18 2 1.0 0.26 0 0.0236 0.19 0 0.1370 0.99
12 0.45 5 0.0058 0.20 2 1.1 0.26 0 0.0000 0.00 0 0.1379 0.91
13 0.41 12 0.0049 0.14 2 1.3 0.25 0 0.0115 0.10 0 0.1368 0.88
14 0.47 15 0.0052 0.15 2 1.4 0.26 0 0.1433 1.20 0 0.1367 1.07
15 0.46 15 0.0057 0.20 1 1.3 0.26 0 0.1477 1.23 0 0.0774 0.33
16 0.45 11 0.0053 0.14 2 1.2 0.26 0 0.2811 2.33 0 0.1066 0.64
17 0.53 13 0.0052 0.16 2 1.4 0.25 0 0.0059 0.04 0 0.1146 0.50
18 0.51 9 0.0051 0.16 2 1.4 0.26 0 0.0319 0.23 0 0.1129 0.83
19 0.49 12 0.0071 0.18 2 1.2 0.25 0 0.0601 0.46 0 0.1196 0.60
20 0.51 17 0.0061 0.15 2 1.5 0.26 0 0.1820 1.21 0 0.1818 1.06
Ave 0.42 9 0.0047 0.16 2 1.1 0.26 0 0.0572 0.46 0 0.1210 0.80
+/- 6.06E-02 4 0.0011 0.03 0 0.2 0.00 0 0.0804 0.65 0 0.0380 0.34
Min 0.32 3 0.0027 0.10 1 0.8 0.25 0 0.0000 0.00 0 0.0542 0.28
Max 0.53 17 0.0071 0.25 2 1.5 0.26 0 0.2811 2.33 0 0.1901 1.38
Cut 0.02 0.20 5.00 5.00
Constraints violated in 6 or more structures:
# mean max. 1 5 10 15 20
Upper H LYS 42 - HG3 LYS 42 3.93 19 0.13 0.18 ++++++ +++++++++++*+ peak 676
Upper H LYS 42 - HD2 LYS 42 4.58 6 0.02 0.12 +++ * + + peak 677
Upper H LYS 42 - HD3 LYS 42 4.45 7 0.01 0.04 ++* + + ++ peak 678
Upper HB3 LYS 42 - HD2 LYS 42 3.82 8 0.04 0.25 +++ * ++ ++ peak 2161
Upper HA THR 59 - QG2 THR 59 3.11 6 0.02 0.08 + + + + + * peak 2916
VdW N ALA 31 - HD2 PRO 32 2.45 19 0.20 0.20 ++++++++++++++ +*+++
VdW CB ALA 31 - CD PRO 32 3.20 20 0.26 0.26 ++++++++++++++*+++++
5 violated distance restraints.
2 violated van der Waals restraints.
0 violated angle restraints.
0 violated residual dipolar coupling restraints.
RDC statistics:
Orientation 1:
Correlation coefficient : 0.987 +/- 0.002 (0.983..0.991, best in conformer 6)
Q = rms(Dcalc-Dobs)/rms(Dobs): 15.597 +/- 1.213 % (13.274..17.984)
Q normalized by tensor : 13.228 +/- 1.066 % (11.352..15.421)
Alignment tensor magnitude : 13.289 +/- 0.183 Hz (12.933..13.602, best 13.270; input 13.270)
Alignment tensor rhombicity : 0.257 +/- 0.016 (0.214..0.278, best 0.214; input 0.214)
Orientation 2:
Correlation coefficient : 0.971 +/- 0.005 (0.960..0.978, best in conformer 11)
Q = rms(Dcalc-Dobs)/rms(Dobs): 22.946 +/- 2.030 % (20.264..26.955)
Q normalized by tensor : 18.119 +/- 1.827 % (15.635..22.169)
Alignment tensor magnitude : -1.246 +/- 0.025 Hz (-1.182..-1.274, best -1.273; input -1.273)
Alignment tensor rhombicity : 0.330 +/- 0.018 (0.295..0.365, best 0.333; input 0.333)
RMSDs for residues 12..66:
Average backbone RMSD to mean : 2.17 +/- 0.69 A (1.19..3.72 A; 20 structures)
Average heavy atom RMSD to mean : 2.55 +/- 0.59 A (1.75..3.90 A; 20 structures)