Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.69 11 0.0202 0.47 7 13.8 0.30 3 1.7552 12.76 2 5.98 13 0.0196 0.45 8 15.3 0.31 6 1.7293 8.75 3 6.13 13 0.0196 0.46 9 15.0 0.29 5 1.6887 10.10 4 6.52 16 0.0206 0.58 12 15.0 0.29 5 1.7516 11.42 5 6.64 19 0.0226 0.59 6 14.0 0.30 6 1.8678 13.43 6 6.64 16 0.0206 0.42 10 15.0 0.30 7 1.9742 15.06 7 6.75 11 0.0214 0.54 11 14.7 0.30 8 1.9132 14.43 8 6.79 15 0.0212 0.45 12 16.2 0.38 3 1.4446 8.07 9 6.83 12 0.0190 0.44 11 16.2 0.39 6 1.8771 14.65 10 6.90 14 0.0218 0.43 9 16.4 0.36 6 1.6223 8.96 11 7.11 14 0.0201 0.41 11 16.4 0.41 7 2.0538 14.85 12 7.35 19 0.0214 0.47 8 16.6 0.38 9 2.0066 14.66 13 7.40 15 0.0217 0.60 13 16.2 0.32 9 2.0479 14.36 14 7.58 15 0.0203 0.65 12 18.0 0.48 3 1.6292 12.21 15 8.07 19 0.0222 0.48 13 18.4 0.33 8 1.9639 11.88 16 8.11 18 0.0224 0.54 15 17.9 0.40 8 1.9081 13.81 17 8.20 15 0.0233 0.58 11 17.9 0.42 6 1.7126 10.04 18 8.52 20 0.0249 0.76 13 16.9 0.39 6 1.9824 14.58 19 8.95 24 0.0261 0.49 11 18.6 0.31 7 1.9154 12.44 20 9.19 23 0.0227 0.53 15 18.8 0.42 5 2.1463 15.92 Ave 7.27 16 0.0216 0.52 11 16.4 0.35 6 1.8495 12.62 +/- 0.95 4 0.0017 0.09 2 1.5 0.05 2 0.1724 2.31 Min 5.69 11 0.0190 0.41 6 13.8 0.29 3 1.4446 8.07 Max 9.19 24 0.0261 0.76 15 18.8 0.48 9 2.1463 15.92 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ILE 42 - QQG VAL 75 3.99 13 0.22 0.29 +++ * ++ + + ++ +++ peak 2793 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.44 0.60 ++++++++++++*+++++++ peak 3258 Upper H VAL 43 - QG1 VAL 43 3.62 10 0.16 0.29 +++ + *+++ ++ peak 2944 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.46 0.65 +++++++++++++*++++++ peak 2946 Upper H THR 46 - HB THR 46 3.40 17 0.24 0.32 ++++ +++++++ ++++*+ peak 3541 Upper HB THR 46 - QQG VAL 103 3.76 7 0.17 0.27 +++ + * + + peak 3043 Upper QG2 THR 46 - H LEU 47 3.23 19 0.32 0.47 ++++++++++++ ++++*++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.38 0.56 +++++++++++++++++*++ peak 1988 Upper H ASN 107 - H SER 108 3.77 16 0.29 0.46 + ++++ +++++*+++ ++ peak 603 Upper QE LYS 141 - HA ILE 144 4.19 18 0.27 0.59 ++++*++ + ++++++++++ peak 2844 VdW HA ASP 28 - CD PRO 29 2.60 19 0.27 0.31 +++++++++++++ ++++*+ VdW O ASN 33 - CA ASP 37 2.90 8 0.18 0.26 ++ + + ++*+ VdW O LEU 36 - CB ASP 37 2.90 9 0.20 0.42 +++ + +++ + * VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++*+++++++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 16 0.21 0.25 +++++ ++ *+ ++++ +++ VdW H TYR 60 - HD2 PRO 61 1.95 7 0.12 0.48 ++ * +++ + VdW CB TYR 60 - CD PRO 61 3.20 8 0.17 0.41 ++ + + +*+ + VdW O ARG 104 - O ASN 107 2.60 8 0.15 0.32 ++ *+++ ++ VdW CB ASN 107 - H SER 108 2.55 7 0.09 0.27 +* +++ ++ VdW CG MET 117 - C MET 117 2.90 6 0.11 0.23 ++ ++ * + VdW O ASN 120 - C LYS 121 2.80 8 0.15 0.36 + + + + *+ ++ VdW HA ASP 123 - CD PRO 124 2.60 6 0.15 0.28 * + ++ + + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.27 0.28 +*++++++++++++++++++ Angle PHI VAL 34 -81.00 -61.00 6 4.40 7.68 * + + + + + Angle PSI VAL 34 -51.00 -31.00 9 4.22 6.61 +*+ +++++ + Angle PSI MET 35 -35.00 -15.00 8 4.11 11.46 *++ + +++ + Angle PHI LEU 36 -115.00 -83.00 6 2.92 8.32 * + + + + + Angle PSI LEU 36 -34.00 10.00 9 7.13 15.92 +++ + +++ + * Angle PSI THR 39 120.00 150.00 18 9.23 14.43 ++++ + ++++++++++++* Angle PHI VAL 43 -130.00 -110.00 6 4.12 6.36 ++ ++* + Angle PSI LEU 47 94.00 144.00 20 7.57 10.04 ++++++++++++++++*+++ Angle PSI CYS 62 148.00 170.00 8 3.33 7.57 +++ + ++ * + Angle PHI ILE 63 -151.00 -129.00 6 2.88 7.53 ++ + + * + Angle PSI ASN 120 -9.00 11.00 10 4.66 6.49 + + *++++ + ++ 10 violated distance constraints. 11 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.76 +/- 0.15 A (0.53..1.14 A; 20 structures) Average heavy atom RMSD to mean : 1.31 +/- 0.14 A (0.98..1.58 A; 20 structures)