Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.65 1 0.0078 0.24 1 6.7 0.30 0 0.7508 3.18 2 1.68 1 0.0080 0.30 2 6.6 0.30 0 0.6338 3.37 3 1.87 3 0.0086 0.35 5 6.1 0.30 2 0.9285 7.20 4 1.89 1 0.0096 0.25 2 7.5 0.29 0 0.6954 2.80 5 2.05 2 0.0091 0.25 4 7.4 0.29 1 0.8497 5.26 6 2.08 0 0.0075 0.14 4 8.6 0.30 0 0.7549 5.00 7 2.09 3 0.0098 0.38 3 7.7 0.31 0 0.6437 3.70 8 2.13 1 0.0092 0.23 4 8.3 0.30 1 0.8690 5.65 9 2.13 2 0.0085 0.25 6 7.6 0.29 0 0.5400 3.09 10 2.14 3 0.0100 0.31 3 7.5 0.28 0 0.7652 3.98 11 2.25 3 0.0102 0.23 5 8.1 0.30 0 0.6877 3.28 12 2.31 1 0.0107 0.44 2 8.1 0.30 0 0.8210 3.96 13 2.31 2 0.0104 0.33 3 8.1 0.29 0 0.9347 4.87 14 2.35 3 0.0085 0.25 4 8.3 0.30 0 0.8990 4.95 15 2.37 0 0.0083 0.16 5 9.1 0.31 1 0.8068 5.43 16 2.37 4 0.0098 0.27 5 7.8 0.30 1 0.9636 6.03 17 2.41 1 0.0091 0.36 8 7.9 0.30 1 0.7963 5.49 18 2.42 1 0.0091 0.33 4 9.3 0.30 1 0.8632 5.65 19 2.46 5 0.0116 0.40 3 8.4 0.30 1 0.8847 5.48 20 2.47 3 0.0104 0.32 4 8.3 0.30 1 0.8400 5.36 Ave 2.17 2 0.0093 0.29 4 7.9 0.30 1 0.7964 4.69 +/- 0.24 1 0.0010 0.08 2 0.8 0.01 1 0.1096 1.16 Min 1.65 0 0.0075 0.14 1 6.1 0.28 0 0.5400 2.80 Max 2.47 5 0.0116 0.44 8 9.3 0.31 2 0.9636 7.20 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - H GLN 16 3.20 2 0.04 0.36 + * peak 220 Upper HA ASN 19 - QQG VAL 75 4.01 3 0.05 0.33 + * + peak 2784 Upper H VAL 20 - QB LEU 76 3.88 1 0.01 0.27 * peak 797 Upper QG1 VAL 20 - H LYS 114 3.97 2 0.04 0.40 +* peak 2804 Upper HA ILE 42 - QQD LEU 76 4.17 1 0.01 0.25 * peak 4647 Upper H VAL 43 - HB VAL 75 4.31 2 0.04 0.27 * + peak 2781 Upper HA GLN 51 - QE PHE 53 4.99 1 0.05 0.32 * peak 679 Upper QB GLN 51 - QD PHE 53 3.94 1 0.02 0.32 * peak 124 Upper H ARG 58 - QQD LEU 59 5.39 2 0.03 0.25 * + peak 2174 Upper HA VAL 75 - HG LEU 76 4.88 1 0.02 0.38 * peak 4648 Upper H MET 77 - QE MET 77 4.15 2 0.07 0.21 * + peak 4340 Upper H GLU 85 - HG3 GLU 85 4.08 1 0.02 0.30 * peak 466 Upper H THR 99 - HB THR 99 3.30 6 0.07 0.24 * + + + + + peak 2201 Upper QD1 ILE 102 - QE MET 111 3.26 1 0.01 0.21 * peak 4385 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.23 * peak 913 Upper HA ASP 123 - H ASP 125 3.87 1 0.03 0.31 * peak 1087 Upper QG LYS 140 - QG2 ILE 144 4.04 2 0.10 0.33 * + peak 3859 Upper QB PHE 143 - QD1 ILE 144 3.44 1 0.04 0.25 * peak 2852 Upper QG2 ILE 144 - QG GLU 145 4.48 1 0.03 0.44 * peak 4236 Upper H VAL 168 - H LEU 169 4.09 8 0.12 0.25 ++* + ++ + + peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 19 0.25 0.31 +++++*+++++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++*+++++++++++++ VdW HG3 ARG 58 - C ARG 58 2.50 1 0.02 0.30 * VdW N TYR 60 - CG TYR 60 2.85 1 0.12 0.20 * VdW CB TYR 60 - HD2 PRO 61 2.60 1 0.04 0.22 * VdW N CYS 62 - SG CYS 62 3.05 1 0.02 0.22 * VdW CG1 VAL 75 - C VAL 75 2.90 8 0.18 0.25 + ++*+ + + + VdW N ASN 107 - OD1 ASN 107 2.75 1 0.01 0.24 * VdW CB ASN 107 - H SER 108 2.55 1 0.02 0.23 * VdW CG ASN 107 - H SER 108 2.45 1 0.01 0.21 * VdW CG MET 117 - C MET 117 2.90 2 0.13 0.24 *+ VdW O ASN 120 - C LYS 121 2.80 2 0.04 0.24 + * VdW HA ASP 123 - CD PRO 124 2.60 8 0.18 0.31 + ++* ++++ VdW CG PHE 132 - C PHE 132 2.90 4 0.05 0.24 + + * + VdW CG ARG 137 - C ARG 137 2.90 1 0.08 0.22 * VdW CG HIS 139 - C HIS 139 2.90 1 0.01 0.20 * VdW CG2 ILE 144 - C ILE 144 2.90 1 0.04 0.20 * VdW HA LYS 156 - CD PRO 157 2.60 1 0.04 0.24 * VdW CG LYS 156 - C LYS 156 2.90 1 0.01 0.23 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.20 * VdW N VAL 168 - CG2 VAL 168 2.85 1 0.01 0.22 * Angle PHI ASN 93 -85.00 -59.00 5 3.66 5.65 + + * + + Angle PHI TYR 95 -138.00 -108.00 2 2.28 5.65 *+ Angle PSI MET 117 116.00 154.00 2 2.77 7.20 * + Angle PHI PHE 143 -76.00 -56.00 1 1.09 6.03 * 20 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.52 +/- 0.09 A (0.40..0.73 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.08 A (0.85..1.15 A; 20 structures)