Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.93 1 0.0092 0.28 3 7.2 0.30 0 0.7324 3.94 2 2.04 1 0.0078 0.28 4 7.4 0.29 0 0.6872 3.99 3 2.10 0 0.0090 0.19 3 7.9 0.29 1 0.9178 5.45 4 2.11 1 0.0090 0.28 5 8.4 0.29 0 0.6765 3.72 5 2.12 1 0.0091 0.28 5 7.7 0.30 0 0.8431 4.68 6 2.17 1 0.0088 0.25 4 7.5 0.30 1 0.9006 7.27 7 2.18 2 0.0109 0.42 3 7.8 0.29 0 0.6582 3.63 8 2.23 1 0.0093 0.21 5 8.0 0.29 1 0.7508 5.14 9 2.24 1 0.0090 0.35 5 8.2 0.30 0 0.6053 2.68 10 2.29 1 0.0102 0.40 5 8.3 0.30 0 0.6902 3.37 11 2.29 0 0.0094 0.18 5 8.5 0.30 1 0.8878 5.33 12 2.35 2 0.0089 0.35 6 7.5 0.30 2 0.9736 8.74 13 2.39 1 0.0101 0.20 4 9.1 0.29 0 0.7323 4.11 14 2.53 2 0.0097 0.26 6 8.9 0.31 1 0.9235 5.90 15 2.53 2 0.0097 0.27 5 8.9 0.29 2 1.0491 6.29 16 2.59 1 0.0091 0.28 6 8.9 0.30 1 0.7917 6.57 17 2.61 2 0.0104 0.31 5 9.2 0.30 1 0.9348 6.36 18 2.66 1 0.0106 0.28 5 8.6 0.30 1 0.8871 5.07 19 2.67 3 0.0113 0.32 6 8.6 0.29 1 0.8612 6.25 20 2.68 2 0.0102 0.25 4 8.6 0.30 2 1.1673 7.64 Ave 2.33 1 0.0096 0.28 5 8.3 0.30 1 0.8335 5.31 +/- 0.23 1 0.0008 0.06 1 0.6 0.01 1 0.1401 1.54 Min 1.93 0 0.0078 0.18 3 7.2 0.29 0 0.6053 2.68 Max 2.68 3 0.0113 0.42 6 9.2 0.31 2 1.1673 8.74 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 8 - H GLU 9 3.27 1 0.01 0.28 * peak 129 Upper QB PRO 29 - H ILE 32 4.57 1 0.03 0.20 * peak 3004 Upper HA ILE 42 - QQG VAL 75 3.99 1 0.12 0.20 * peak 2793 Upper HA GLN 51 - QE PHE 53 4.99 2 0.07 0.42 * + peak 679 Upper QB GLN 51 - QD PHE 53 3.94 2 0.03 0.29 * + peak 124 Upper H GLU 85 - HG3 GLU 85 4.02 2 0.04 0.35 + * peak 466 Upper QB GLU 85 - QB ASN 86 4.31 1 0.02 0.21 * peak 2522 Upper QB ASN 86 - QQG VAL 90 4.20 2 0.06 0.31 + * peak 2360 Upper H THR 99 - HB THR 99 3.25 5 0.07 0.28 * ++ + + peak 2201 Upper HG2 MET 117 - H TRP 118 4.67 3 0.04 0.28 + * + peak 1078 Upper HA ASP 123 - H ASP 125 3.81 1 0.03 0.40 * peak 1087 Upper HA PHE 132 - QD PHE 132 3.41 1 0.02 0.21 * peak 155 Upper QG2 ILE 144 - HA LYS 148 3.77 4 0.10 0.27 +* ++ peak 1121 VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.30 +++++++++*++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 9 0.19 0.24 ++ +++*++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++*+++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 16 0.22 0.26 ++ +++++ +++*+ ++++ VdW CG GLU 85 - C GLU 85 2.90 2 0.03 0.24 *+ VdW CG GLU 91 - C GLU 91 2.90 1 0.01 0.23 * VdW HG2 GLU 91 - C GLU 91 2.50 1 0.01 0.30 * VdW CG1 VAL 103 - C VAL 103 2.90 1 0.02 0.22 * VdW CG MET 117 - C MET 117 2.90 2 0.10 0.23 *+ VdW O ASN 120 - C LYS 121 2.80 1 0.05 0.22 * VdW HA ASP 123 - CD PRO 124 2.60 13 0.23 0.31 + ++ ++ ++ *+++++ VdW H TRP 130 - CG TRP 130 2.55 1 0.01 0.25 * VdW CG PHE 132 - C PHE 132 2.90 1 0.03 0.25 * VdW CG ARG 137 - C ARG 137 2.90 2 0.11 0.23 * + VdW HA LYS 156 - CD PRO 157 2.60 1 0.04 0.24 * VdW O ASP 164 - CG1 ILE 165 2.90 1 0.01 0.22 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 2 0.02 0.24 * + Angle PHI ASN 93 -85.00 -59.00 5 3.89 6.36 + + + + * Angle PHI TYR 95 -138.00 -108.00 1 2.56 6.57 * Angle PSI MET 117 116.00 154.00 3 2.91 8.74 + * + Angle PHI TRP 118 -129.00 -69.00 1 2.75 5.41 * Angle PSI GLU 129 128.00 150.00 1 0.45 5.07 * Angle PHI PHE 143 -76.00 -56.00 4 1.88 6.29 +* ++ 13 violated distance constraints. 6 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.53 +/- 0.06 A (0.41..0.68 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.07 A (0.87..1.11 A; 20 structures)