Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.66 0 0.0080 0.17 4 6.8 0.29 0 0.5984 2.79 2 1.82 2 0.0100 0.42 2 6.7 0.25 0 0.7081 4.72 3 1.86 0 0.0075 0.17 5 7.3 0.30 0 0.6202 3.45 4 1.92 2 0.0096 0.23 2 7.2 0.29 0 0.7063 3.40 5 1.94 1 0.0092 0.26 3 6.9 0.30 1 0.8881 6.43 6 1.94 0 0.0079 0.16 3 8.1 0.30 0 0.6472 3.54 7 1.97 0 0.0078 0.16 4 8.3 0.30 0 0.6623 3.27 8 2.11 0 0.0088 0.19 2 8.1 0.30 0 0.8257 4.52 9 2.20 1 0.0091 0.26 3 8.4 0.30 0 0.7548 3.31 10 2.26 0 0.0091 0.20 4 8.8 0.30 0 0.6339 3.20 11 2.26 3 0.0090 0.27 6 7.9 0.30 0 0.8705 4.53 12 2.27 1 0.0100 0.24 2 8.6 0.30 0 0.8525 4.39 13 2.29 3 0.0100 0.27 3 8.3 0.28 1 0.8433 5.56 14 2.34 0 0.0093 0.20 4 8.8 0.27 0 0.7629 3.54 15 2.35 0 0.0092 0.18 6 8.9 0.30 0 0.7897 3.86 16 2.38 2 0.0095 0.24 3 8.5 0.30 0 0.9356 4.50 17 2.39 2 0.0105 0.32 2 8.7 0.30 0 0.7506 3.93 18 2.40 2 0.0102 0.27 4 8.8 0.31 0 0.7150 4.79 19 2.43 0 0.0101 0.19 5 8.7 0.30 0 0.7390 4.60 20 2.43 2 0.0096 0.23 6 9.3 0.30 0 0.7312 3.53 Ave 2.16 1 0.0092 0.23 4 8.2 0.29 0 0.7518 4.09 +/- 0.23 1 0.0008 0.06 1 0.7 0.01 0 0.0926 0.87 Min 1.66 0 0.0075 0.16 2 6.7 0.25 0 0.5984 2.79 Max 2.43 3 0.0105 0.42 6 9.3 0.31 1 0.9356 6.43 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 3.28 1 0.02 0.27 * peak 220 Upper QB ASN 19 - H GLY 78 4.80 1 0.02 0.21 * peak 950 Upper H VAL 20 - QB LEU 76 3.96 1 0.01 0.21 * peak 797 Upper QG1 VAL 20 - H LYS 114 4.08 2 0.03 0.29 + * peak 2804 Upper HA ILE 42 - QQD LEU 76 4.17 1 0.01 0.20 * peak 4647 Upper HB2 PHE 50 - HB ILE 63 5.47 2 0.07 0.27 + * peak 1566 Upper H ARG 58 - QQD LEU 59 5.44 1 0.02 0.24 * peak 2174 Upper H MET 77 - QE MET 77 4.15 1 0.02 0.20 * peak 4340 Upper QG MET 77 - H GLY 78 4.10 1 0.01 0.23 * peak 4697 Upper H GLU 85 - HG2 GLU 85 4.15 1 0.02 0.32 * peak 621 Upper H GLU 85 - HG3 GLU 85 4.15 1 0.01 0.26 * peak 466 Upper QB ASN 86 - QQG VAL 90 4.20 2 0.02 0.23 * + peak 2360 Upper HA MET 111 - QQG VAL 113 4.42 2 0.17 0.20 + * peak 2803 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.26 * peak 913 Upper HA PHE 132 - QD PHE 132 3.50 1 0.01 0.20 * peak 155 Upper HD1 TRP 135 - H LYS 136 4.80 1 0.02 0.42 * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.54 1 0.01 0.22 * peak 369 VdW O LEU 15 - C GLN 16 2.80 1 0.02 0.21 * VdW HA ASP 28 - CD PRO 29 2.60 18 0.23 0.29 +++ ++++++++ +++*+++ VdW CG2 ILE 32 - C ILE 32 2.90 6 0.17 0.22 + ++ * + + VdW CB LEU 36 - H ASP 37 2.55 1 0.02 0.26 * VdW O LEU 36 - CB ASP 37 2.90 1 0.03 0.21 * VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++*++++++++++ VdW N LEU 55 - CD1 LEU 55 3.05 1 0.01 0.21 * VdW CD2 LEU 55 - C LEU 55 3.10 1 0.01 0.22 * VdW CG1 VAL 75 - C VAL 75 2.90 5 0.19 0.23 + + * + + VdW ND2 ASN 86 - C ASN 86 2.95 1 0.02 0.20 * VdW O ASN 120 - C LYS 121 2.80 1 0.05 0.23 * VdW HA ASP 123 - CD PRO 124 2.60 8 0.21 0.31 + +++ + + *+ VdW C ASP 123 - H ASP 125 2.45 1 0.04 0.22 * VdW CB ASN 131 - H PHE 132 2.55 1 0.01 0.27 * VdW CG PHE 132 - C PHE 132 2.90 5 0.06 0.24 + * + ++ VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.24 * VdW N LEU 169 - CD1 LEU 169 3.05 1 0.01 0.23 * Angle PHI ASN 93 -85.00 -59.00 1 2.65 5.56 * Angle PSI MET 117 116.00 154.00 1 3.32 6.43 * 17 violated distance constraints. 2 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.45 +/- 0.08 A (0.33..0.65 A; 20 structures) Average heavy atom RMSD to mean : 0.95 +/- 0.07 A (0.81..1.12 A; 20 structures)