Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.14 0 0.0046 0.11 1 5.5 0.30 0 0.7037 4.14 2 1.18 0 0.0044 0.13 3 5.5 0.30 0 0.4793 3.15 3 1.22 0 0.0051 0.20 3 5.5 0.29 0 0.4429 3.04 4 1.28 1 0.0056 0.25 3 5.1 0.31 1 0.5823 5.02 5 1.32 0 0.0042 0.10 2 6.0 0.30 1 0.6741 5.51 6 1.35 1 0.0053 0.25 1 6.3 0.30 1 0.7772 5.43 7 1.38 0 0.0050 0.19 6 5.7 0.29 0 0.4643 2.88 8 1.39 2 0.0056 0.24 3 6.0 0.30 0 0.5918 2.94 9 1.40 1 0.0050 0.25 5 5.6 0.30 0 0.3739 2.46 10 1.42 1 0.0056 0.25 3 6.5 0.30 0 0.5125 2.49 11 1.42 3 0.0072 0.31 2 6.1 0.30 1 0.6603 5.08 12 1.43 1 0.0070 0.25 2 6.5 0.29 0 0.5517 3.34 13 1.45 1 0.0054 0.25 3 6.1 0.29 0 0.6023 4.15 14 1.55 0 0.0048 0.12 3 7.1 0.28 2 0.7212 5.15 15 1.59 2 0.0070 0.25 3 6.0 0.30 0 0.7018 4.45 16 1.61 2 0.0073 0.25 3 6.0 0.27 1 0.6477 5.05 17 1.62 2 0.0064 0.25 2 7.7 0.30 0 0.6937 3.64 18 1.69 3 0.0078 0.23 4 6.5 0.30 1 0.7198 5.04 19 1.72 2 0.0076 0.35 2 7.1 0.28 0 0.8526 4.78 20 1.72 2 0.0075 0.34 3 7.1 0.26 0 0.6427 3.43 Ave 1.44 1 0.0059 0.23 3 6.2 0.29 0 0.6198 4.06 +/- 0.17 1 0.0012 0.07 1 0.6 0.01 1 0.1180 1.01 Min 1.14 0 0.0042 0.10 1 5.1 0.26 0 0.3739 2.46 Max 1.72 3 0.0078 0.35 6 7.7 0.31 2 0.8526 5.51 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA ASN 19 - QQG VAL 75 4.14 1 0.02 0.20 * peak 2784 Upper H VAL 20 - QQG VAL 75 3.35 1 0.01 0.21 * peak 795 Upper QG1 VAL 20 - H LYS 114 4.08 2 0.03 0.24 + * peak 2804 Upper H VAL 43 - HB VAL 75 4.45 1 0.02 0.23 * peak 2781 Upper HB2 SER 44 - HB2 GLU 105 4.27 1 0.01 0.22 * peak 4587 Upper QE TYR 95 - H TRP 118 4.99 1 0.02 0.22 * peak 655 Upper H ASN 107 - HD22 ASN 107 5.17 1 0.02 0.21 * peak 1770 Upper HA ASP 123 - H ASP 125 3.87 1 0.03 0.34 * peak 1087 Upper HA PHE 132 - QD PHE 132 3.41 1 0.02 0.31 * peak 155 Upper QG2 ILE 144 - QG GLU 145 4.61 1 0.02 0.35 * peak 4236 Upper H VAL 168 - H LEU 169 4.09 13 0.16 0.25 + + ++++++ *++ ++ peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 15 0.23 0.31 ++*+ +++ + +++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++*+++++++++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 1 0.14 0.20 * VdW CG GLU 85 - C GLU 85 2.90 2 0.02 0.24 + * VdW N ASN 107 - OD1 ASN 107 2.75 1 0.01 0.25 * VdW CB ASN 107 - H SER 108 2.55 1 0.01 0.23 * VdW CG ASN 107 - H SER 108 2.45 1 0.01 0.21 * VdW O ASN 107 - CB SER 108 2.90 1 0.04 0.21 * VdW CG MET 117 - C MET 117 2.90 1 0.08 0.24 * VdW O ASN 120 - C LYS 121 2.80 2 0.04 0.23 + * VdW HA ASP 123 - CD PRO 124 2.60 6 0.18 0.29 + *+ + + + VdW CG PHE 132 - C PHE 132 2.90 4 0.05 0.24 + + * + VdW HA LYS 156 - CD PRO 157 2.60 1 0.04 0.29 * VdW N LEU 169 - CD1 LEU 169 3.05 1 0.02 0.23 * Angle PHI ASN 93 -85.00 -59.00 5 3.17 5.43 + * + + + Angle PHI TYR 95 -138.00 -108.00 1 1.91 5.51 * Angle PSI MET 117 116.00 154.00 1 1.74 5.15 * Angle PHI TRP 118 -129.00 -69.00 1 1.89 5.06 * 11 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.52 +/- 0.08 A (0.40..0.66 A; 20 structures) Average heavy atom RMSD to mean : 1.02 +/- 0.08 A (0.87..1.22 A; 20 structures)