Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.48 19 0.0151 0.25 10 11.6 0.33 0 0.9331 4.55 2 4.31 24 0.0194 0.41 11 12.3 0.33 4 1.3229 6.03 3 4.84 15 0.0213 0.58 11 14.0 0.42 2 1.2114 8.77 4 5.16 24 0.0272 0.52 12 14.3 0.30 0 0.9886 3.92 5 5.89 32 0.0291 0.49 9 14.0 0.39 3 1.2481 6.51 6 6.60 32 0.0283 0.54 12 15.0 0.30 6 2.1721 21.51 7 6.69 39 0.0275 0.47 11 20.0 0.33 4 1.4395 7.09 8 7.16 28 0.0260 0.58 20 17.8 0.38 6 1.7966 10.14 9 7.20 43 0.0285 0.47 13 18.1 0.32 6 1.9178 10.00 10 7.82 35 0.0284 0.45 17 20.5 0.34 10 2.0134 9.22 11 7.83 30 0.0308 0.73 12 14.0 0.30 12 2.9159 17.56 12 8.55 41 0.0298 0.44 19 20.6 0.34 7 1.9517 11.19 13 9.32 36 0.0309 0.62 13 15.7 0.37 13 3.3488 22.66 14 9.53 46 0.0360 0.61 17 19.7 0.45 12 2.3665 14.21 15 10.48 47 0.0475 1.17 13 18.9 0.42 4 1.4383 6.65 16 10.49 37 0.0423 0.98 17 17.1 0.34 6 2.4981 19.04 17 10.68 46 0.0353 0.84 19 23.9 0.34 14 2.5047 12.49 18 11.05 33 0.0403 0.87 13 15.9 0.43 8 3.4302 33.96 19 11.57 36 0.0379 0.78 20 19.4 0.42 9 3.2216 32.16 20 11.62 43 0.0461 0.94 14 17.7 0.44 7 2.4169 18.84 Ave 8.01 34 0.0314 0.64 14 17.0 0.37 7 2.0568 13.83 +/- 2.46 9 0.0082 0.22 3 3.1 0.05 4 0.7569 8.44 Min 3.48 15 0.0151 0.25 9 11.6 0.30 0 0.9331 3.92 Max 11.62 47 0.0475 1.17 20 23.9 0.45 14 3.4302 33.96 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H VAL 31 - HG12 ILE 32 4.63 18 0.14 0.22 +++++++++++++++ * ++ peak 1441 Upper HB VAL 31 - H ASN 33 5.50 6 0.07 0.25 + + + * ++ peak 2698 Upper QG2 VAL 31 - HB ILE 32 5.50 10 0.09 0.21 + + *+++ + + ++ peak 2668 Upper H ALA 45 - HA VAL 75 3.86 6 0.07 0.36 + + + +* + peak 1386 Upper HB3 LEU 47 - HB VAL 71 5.36 6 0.06 0.29 + * + +++ peak 1522 Upper HG LEU 47 - HB2 PHE 50 5.50 6 0.09 0.37 + + + + *+ peak 1564 Upper H GLY 49 - QG2 VAL 71 4.87 6 0.06 0.23 + ++ + +* peak 1181 Upper HB3 PHE 50 - HB ILE 63 5.50 7 0.09 0.41 + + + + *+ + peak 2240 Upper HG3 GLN 51 - QG2 VAL 64 3.47 6 0.05 0.15 + * ++ + + peak 1753 Upper QD1 LEU 59 - QG1 VAL 64 5.50 9 0.08 0.25 + + + + +++ + * peak 2213 Upper QD1 LEU 59 - HE3 TRP 118 3.66 8 0.11 0.54 +++ + + *+ + peak 449 Upper HA CYS 62 - QE TYR 95 4.96 9 0.13 0.33 * ++++ ++ + + peak 1634 Upper H ILE 63 - QD1 ILE 119 5.50 11 0.14 0.30 + ++++* ++++ + peak 990 Upper HB ILE 63 - HZ3 TRP 118 5.50 10 0.23 0.84 +++++ + +++ * peak 379 Upper QG2 ILE 63 - HA MET 117 5.24 11 0.12 0.34 ++ + ++ +*+ + + + peak 1726 Upper HB3 ASN 86 - QG1 VAL 90 5.50 17 0.19 0.46 +++ +++ ++++++++ ++* peak 2360 Upper QD TYR 95 - QG2 ILE 119 5.40 7 0.07 0.28 + + + + * ++ peak 78 Upper QD1 ILE 102 - HA ARG 104 4.06 6 0.12 0.69 + ++ *++ peak 1965 Upper H VAL 103 - HA LYS 110 5.50 6 0.06 0.34 ++ +++ * peak 1123 Upper QG2 VAL 103 - HB2 MET 111 4.17 9 0.09 0.27 + * ++ +++ + + peak 818 Upper H ARG 104 - HE ARG 104 4.69 10 0.15 0.43 +++++ + +* + + peak 13 Upper HB2 ARG 104 - H GLU 109 4.54 9 0.17 0.98 + +++ ++ *+ + peak 247 Upper HE ARG 104 - HD22 ASN 107 5.50 7 0.07 0.29 + +++ + + * peak 1574 VdW CG1 VAL 22 - C VAL 22 2.90 8 0.13 0.33 ++* + + + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++*+++++++++++ VdW N TYR 60 - HD2 PRO 61 2.45 12 0.19 0.34 ++++ ++ +* + +++ VdW CB TYR 60 - CD PRO 61 3.20 16 0.25 0.39 +++ *++++ + + ++++++ VdW HA VAL 64 - CD PRO 65 2.60 6 0.16 0.26 + + *+ + + VdW CG2 ILE 102 - CD1 ILE 102 3.00 12 0.16 0.25 +++ +++++ +++ * VdW H TRP 118 - CG TRP 118 2.55 10 0.17 0.42 ++ + + +++ + *+ VdW CG2 ILE 144 - CD1 ILE 144 3.00 14 0.17 0.31 +++ +++ ++ +++ *++ Angle PHI ILE 63 -151.00 -129.00 7 4.22 9.43 +++ + + + * Angle PSI VAL 64 143.00 169.00 6 1.89 7.09 + + *+ + + Angle PHI GLU 105 -69.00 -49.00 7 4.52 19.04 ++ ++ *+ + Angle PHI TRP 118 -103.00 -65.00 7 3.80 7.36 + + + + + *+ 23 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 11.16 +/- 2.06 A (8.04..16.59 A) Average heavy atom RMSD to mean : 11.35 +/- 2.04 A (8.18..16.70 A)