Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.33 8 0.0128 0.23 4 8.4 0.31 1 0.8624 8.53 2 2.35 11 0.0153 0.40 5 8.7 0.30 0 0.6772 3.27 3 2.35 11 0.0143 0.27 6 7.7 0.30 2 0.9815 8.01 4 2.84 13 0.0150 0.22 6 9.6 0.30 3 1.1382 7.58 5 3.22 14 0.0160 0.27 6 11.1 0.30 3 1.2532 8.35 6 3.70 21 0.0173 0.28 8 11.4 0.29 3 1.4031 9.26 7 3.72 15 0.0180 0.40 12 11.5 0.30 1 1.0086 9.56 8 4.07 21 0.0217 0.39 8 12.7 0.28 1 0.9926 7.60 9 4.39 30 0.0242 0.38 8 12.4 0.31 2 1.2248 6.72 10 4.74 30 0.0252 0.34 11 11.4 0.32 4 1.5081 8.75 11 5.11 30 0.0252 0.41 9 13.6 0.37 4 1.4427 11.05 12 6.00 16 0.0269 0.76 8 10.7 0.31 2 2.5226 28.26 13 6.07 37 0.0317 0.71 8 16.2 0.31 3 1.3319 9.05 14 6.98 34 0.0308 0.46 12 17.8 0.30 6 2.0280 13.76 15 7.00 24 0.0295 0.78 8 13.4 0.47 5 2.4165 21.52 16 7.19 25 0.0361 0.66 15 13.2 0.46 2 1.0691 9.01 17 8.30 41 0.0365 1.02 10 16.8 0.43 10 2.2172 11.34 18 8.50 28 0.0342 0.75 15 16.4 0.30 6 2.5585 29.36 19 9.13 26 0.0374 0.99 14 13.5 0.43 7 2.6246 24.05 20 9.74 33 0.0376 0.84 15 18.5 0.33 10 2.6192 20.07 Ave 5.39 23 0.0253 0.53 9 12.7 0.34 4 1.5940 12.75 +/- 2.33 9 0.0084 0.25 3 3.0 0.06 3 0.6514 7.37 Min 2.33 8 0.0128 0.22 4 7.7 0.28 0 0.6772 3.27 Max 9.74 41 0.0376 1.02 15 18.5 0.47 10 2.6246 29.36 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA PHE 21 - QG2 VAL 22 4.85 6 0.06 0.38 + * + + + + peak 2425 Upper H PHE 26 - HB3 PHE 26 3.79 6 0.08 0.30 ++ ++ * + peak 1262 Upper QG2 VAL 31 - HB ILE 32 5.50 12 0.11 0.32 ++ + + *++ +++++ peak 2668 Upper HA PHE 53 - QD PHE 53 3.43 7 0.09 0.28 + ++ + * ++ peak 128 Upper HB2 LEU 59 - HZ2 TRP 118 5.50 6 0.09 0.45 + + + + + * peak 543 Upper QD1 LEU 59 - HE3 TRP 118 4.12 6 0.06 0.31 + + * + ++ peak 449 Upper HA CYS 62 - QE TYR 95 5.22 8 0.11 0.43 ++ +++++ * peak 1634 Upper HB3 ASN 86 - HB VAL 90 5.50 6 0.07 0.24 ++ + *++ peak 2522 Upper H GLY 101 - HB ILE 102 5.50 6 0.05 0.19 * + + + ++ peak 978 Upper H VAL 103 - HA LYS 110 5.50 8 0.07 0.20 + + + ++ +* + peak 1123 Upper QG2 VAL 103 - H MET 111 3.25 7 0.11 0.56 + + + ++ +* peak 262 Upper HB2 ARG 104 - H GLU 109 4.78 12 0.16 0.42 + + + ++++ ++ +*+ peak 247 Upper HD3 ARG 104 - HD22 ASN 107 5.50 7 0.06 0.25 + + *+ + ++ peak 1763 Upper HE ARG 104 - H ASP 106 3.69 8 0.08 0.22 + + + ++ *+ + peak 457 Upper H ASN 107 - HD21 ASN 107 5.50 6 0.06 0.22 + + * + + + peak 1769 Upper HA LYS 154 - HG3 LYS 154 3.48 6 0.06 0.25 *+ +++ + peak 1194 Upper HB3 LYS 154 - H LYS 155 3.20 6 0.14 0.63 +* +++ + peak 370 VdW N VAL 22 - CG2 VAL 22 2.85 7 0.09 0.24 +* ++ + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++*+++++++++++ VdW CB TYR 60 - CD PRO 61 3.20 10 0.15 0.33 + ++ + ++ + ++* VdW HA VAL 64 - CD PRO 65 2.60 8 0.16 0.25 + + + + + *++ VdW CG1 VAL 64 - C VAL 64 2.90 6 0.08 0.28 + + + * + + VdW CG2 ILE 102 - CD1 ILE 102 3.00 17 0.21 0.25 +++++++++ ++*++++ + VdW NE ARG 104 - O ARG 104 2.75 9 0.11 0.29 + + ++ * ++ ++ VdW CG ASN 107 - O ASN 107 2.80 6 0.09 0.37 + + * + + + Angle PHI GLU 105 -69.00 -49.00 10 5.35 29.36 + + + ++ + ++ +* Angle PHI ASN 120 -107.00 -79.00 6 3.13 13.60 ++ + + + * 17 violated distance constraints. 2 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 12.67 +/- 2.02 A (9.19..16.08 A) Average heavy atom RMSD to mean : 12.86 +/- 2.05 A (9.30..16.02 A)