Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.34 20 0.0155 0.36 9 12.0 0.37 9 1.7858 12.40 2 4.76 18 0.0152 0.23 8 13.2 0.39 10 1.9882 14.09 3 5.49 23 0.0205 0.45 11 14.4 0.38 6 1.7565 12.72 4 6.43 26 0.0244 0.52 9 16.4 0.37 8 2.0037 12.55 5 6.54 35 0.0247 0.49 15 15.5 0.32 9 1.9882 9.97 6 6.64 24 0.0192 0.33 9 15.6 0.34 9 2.6026 17.44 7 6.96 30 0.0269 0.56 12 13.9 0.39 10 2.2086 14.70 8 6.97 25 0.0222 0.43 14 14.7 0.39 9 2.3380 14.68 9 7.12 36 0.0258 0.52 13 16.6 0.33 10 2.1561 9.69 10 7.23 31 0.0213 0.51 17 16.6 0.46 6 2.2288 15.62 11 7.25 33 0.0222 0.47 10 16.3 0.38 10 2.6388 15.49 12 7.48 34 0.0236 0.48 13 16.0 0.51 9 2.3261 16.20 13 7.56 39 0.0338 0.75 9 15.0 0.36 7 1.9839 14.91 14 7.64 30 0.0255 0.53 13 17.9 0.33 9 2.3165 16.07 15 7.73 42 0.0299 0.61 13 17.0 0.32 10 2.0488 9.82 16 7.74 29 0.0261 0.68 15 17.7 0.50 8 2.0284 13.22 17 7.86 31 0.0277 0.61 15 17.7 0.43 6 1.7956 10.09 18 8.10 43 0.0289 0.53 7 17.9 0.38 14 2.5180 13.69 19 8.13 42 0.0321 0.57 14 18.2 0.32 11 1.9394 10.02 20 8.82 52 0.0298 0.52 10 18.5 0.51 5 2.4477 20.33 Ave 7.04 32 0.0248 0.51 12 16.0 0.39 9 2.1550 13.69 +/- 1.09 8 0.0049 0.11 3 1.7 0.06 2 0.2603 2.79 Min 4.34 18 0.0152 0.23 7 12.0 0.32 5 1.7565 9.69 Max 8.82 52 0.0338 0.75 17 18.5 0.51 14 2.6388 20.33 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 HIS 18 - HB VAL 79 4.43 10 0.11 0.29 + ++++ + + + +* peak 111 Upper QG1 VAL 34 - HA GLU 133 5.26 9 0.09 0.31 + ++ + ++ + + * peak 982 Upper HG13 ILE 42 - HA VAL 43 3.66 17 0.16 0.27 ++++++ ++++ +++ +*++ peak 276 QD1 ILE 42 - HA VAL 43 Upper HA ALA 45 - H VAL 103 5.50 10 0.12 0.28 + ++++ +*+ ++ peak 1123 Upper QB ALA 45 - HB2 LYS 74 4.67 7 0.06 0.18 + + + + ++ * peak 481 Upper QB ALA 45 - HB3 LYS 74 4.86 7 0.08 0.26 + *+ ++++ peak 484 Upper HB2 LEU 47 - HB VAL 71 4.42 8 0.22 0.75 + + +*+ ++ + peak 2440 Upper HB2 LEU 47 - QD1 ILE 102 3.71 7 0.07 0.24 + + ++* ++ peak 1960 Upper QD2 LEU 47 - H PHE 50 5.24 6 0.06 0.22 + * + + + + peak 1729 Upper HD2 PRO 48 - H GLY 49 5.50 16 0.12 0.15 +++ ++++*+ +++++ ++ peak 1556 Upper H PHE 50 - QG2 VAL 71 4.07 6 0.05 0.15 + +++ + * peak 1786 Upper HB2 PHE 50 - HB ILE 63 5.50 8 0.08 0.26 * ++ ++ + ++ peak 1566 Upper HB2 GLN 51 - HA ILE 63 5.50 6 0.05 0.22 + *+ + + + peak 325 Upper QD2 LEU 59 - QG1 VAL 64 4.48 6 0.07 0.16 + + + * ++ peak 2193 Upper HA VAL 71 - HD2 HIS 72 3.86 6 0.06 0.20 + + + * ++ peak 425 Upper HA VAL 79 - QD1 LEU 84 5.50 10 0.08 0.20 ++ + + ++ +++* peak 2623 Upper HA ASN 86 - HB2 LEU 87 5.50 20 0.30 0.50 ++++++++++++++*+++++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 5.50 14 0.11 0.17 ++ ++++ +++*+ +++ peak 638 Upper H GLY 101 - HB ILE 102 5.50 9 0.08 0.19 *++ + + + + + + peak 978 Upper H GLY 101 - HG13 ILE 102 5.22 6 0.09 0.33 + + ++ +* peak 1954 Upper H ILE 102 - HG13 ILE 102 3.68 6 0.07 0.33 + + ++ +* peak 575 Upper HB ILE 102 - QD1 ILE 102 2.94 6 0.09 0.29 + + *+ ++ peak 1956 Upper QD1 ILE 102 - H VAL 103 3.61 6 0.11 0.61 + + *+ ++ peak 2347 Upper HE3 TRP 118 - QD1 ILE 119 4.93 15 0.15 0.34 ++++++++++++ * ++ peak 454 Upper QG2 ILE 119 - HB3 ASN 120 5.50 7 0.08 0.28 ++++* + + peak 2358 Upper HA GLU 133 - HH2 TRP 135 4.69 6 0.07 0.35 ++ + +* + peak 373 Upper HD1 TRP 135 - H LYS 136 4.19 6 0.10 0.38 *+ + ++ + peak 1517 VdW HA ASP 28 - CD PRO 29 2.60 6 0.12 0.29 + * + + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++*++++++++++++++++ VdW N ILE 42 - CG2 ILE 42 2.85 6 0.19 0.25 + + + * + + VdW CG1 ILE 42 - C ILE 42 2.90 18 0.27 0.33 +++++++++++* ++++ ++ VdW HB3 LEU 47 - CG2 VAL 71 2.60 8 0.09 0.28 + + +++ +* + VdW N VAL 79 - CG2 VAL 79 2.85 6 0.07 0.25 * ++ ++ + VdW CG1 VAL 90 - C VAL 90 2.90 6 0.15 0.29 *+ ++ + + VdW H TRP 118 - HE3 TRP 118 1.95 7 0.12 0.27 ++++* + + VdW CG TRP 118 - O TRP 118 2.90 14 0.25 0.40 ++++++++ *++ + + + VdW CB ASP 123 - CD PRO 124 3.20 6 0.08 0.31 + + + + +* VdW C PHE 132 - H GLU 134 2.45 6 0.19 0.33 ++ + *+ + VdW O PHE 132 - CD1 TRP 135 2.90 6 0.13 0.51 ++ + ++ * VdW O PHE 132 - CE3 TRP 135 2.90 9 0.14 0.24 + +* + +++ ++ VdW CD1 TRP 135 - C TRP 135 3.10 8 0.12 0.25 ++*+++ + + VdW CD1 TRP 135 - N LYS 136 3.05 13 0.17 0.26 +++++* + ++++++ VdW CE3 TRP 135 - N LYS 136 3.05 6 0.08 0.29 *+ + ++ + Angle PSI LEU 47 94.00 144.00 17 6.72 10.09 ++ ++ ++++++++++*++ Angle PSI CYS 62 148.00 170.00 14 6.23 10.02 + ++ ++ ++++++ +*+ Angle PHI ILE 63 -151.00 -129.00 8 4.81 9.23 + *+ ++ +++ Angle PSI VAL 103 108.00 152.00 6 3.30 7.30 + + + + +* Angle PHI ILE 119 -78.00 -50.00 14 9.46 16.07 ++++++++ +++ * + + Angle PSI ILE 119 -43.00 -21.00 6 5.03 16.87 +*+ ++ + Angle PHI ASN 120 -107.00 -79.00 11 5.39 17.44 +++++*+ ++ + + Angle PSI GLU 133 -49.00 -29.00 20 10.22 20.33 +++++++++++++++++++* Angle PHI GLU 134 -77.00 -57.00 20 8.15 11.33 +++++++++++++++++++* Angle PSI GLU 134 -50.00 -30.00 11 4.03 7.59 ++++++ ++ +*+ Angle PSI TRP 135 -52.00 -32.00 16 6.67 10.83 +++++++ + * +++++++ 27 violated distance constraints. 11 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.60 +/- 1.64 A (5.08..11.05 A) Average heavy atom RMSD to mean : 7.80 +/- 1.64 A (5.32..11.30 A)