Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.18 0 0.0057 0.19 2 5.4 0.26 0 0.5595 3.07 2 1.18 1 0.0055 0.25 2 5.2 0.29 1 0.6059 5.10 3 1.26 2 0.0059 0.25 3 5.3 0.29 0 0.5484 3.25 4 1.28 0 0.0056 0.16 3 6.4 0.29 0 0.5366 3.67 5 1.34 1 0.0058 0.35 4 5.5 0.30 0 0.5897 3.04 6 1.37 0 0.0047 0.17 2 6.4 0.28 1 0.6947 5.48 7 1.37 1 0.0052 0.25 3 6.1 0.30 0 0.5885 3.29 8 1.39 0 0.0046 0.10 3 6.7 0.30 0 0.4797 2.33 9 1.42 0 0.0050 0.17 5 6.0 0.30 0 0.4647 2.82 10 1.43 2 0.0089 0.56 2 4.7 0.30 1 0.6589 5.59 11 1.45 2 0.0064 0.25 4 6.1 0.30 0 0.5658 4.16 12 1.52 0 0.0049 0.19 3 6.5 0.30 0 0.7626 4.85 13 1.52 1 0.0053 0.26 4 6.5 0.30 0 0.5130 3.07 14 1.57 1 0.0062 0.25 3 6.7 0.30 0 0.4510 2.50 15 1.58 1 0.0072 0.30 1 6.9 0.30 0 0.6049 3.38 16 1.61 1 0.0061 0.25 3 7.0 0.30 0 0.7220 4.52 17 1.70 2 0.0066 0.25 3 7.3 0.30 0 0.7285 4.74 18 1.74 1 0.0066 0.25 2 7.8 0.31 0 0.5769 3.53 19 1.76 4 0.0087 0.35 2 6.8 0.27 1 0.6694 5.58 20 1.78 1 0.0068 0.35 3 6.1 0.30 0 0.8420 4.74 Ave 1.47 1 0.0061 0.26 3 6.3 0.29 0 0.6081 3.94 +/- 0.18 1 0.0012 0.09 1 0.7 0.01 0 0.1013 1.03 Min 1.18 0 0.0046 0.10 1 4.7 0.26 0 0.4510 2.33 Max 1.78 4 0.0089 0.56 5 7.8 0.31 1 0.8420 5.59 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 0.35 * + peak 220 Upper QG1 VAL 20 - H LYS 114 4.08 1 0.01 0.25 * peak 2804 Upper HA GLN 51 - QE PHE 53 4.99 1 0.04 0.35 * peak 679 Upper QB GLN 51 - QD PHE 53 3.94 1 0.01 0.25 * peak 124 Upper H ARG 58 - QQD LEU 59 5.39 2 0.03 0.30 * + peak 2174 Upper HA VAL 75 - HG LEU 76 5.03 2 0.03 0.26 * + peak 4648 Upper H ASN 107 - HD22 ASN 107 5.17 1 0.02 0.22 * peak 1770 Upper QD PHE 127 - H GLY 128 4.29 1 0.01 0.25 * peak 1909 Upper HD1 TRP 135 - H LYS 136 4.68 1 0.03 0.56 * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.43 1 0.02 0.27 * peak 369 Upper QG2 ILE 144 - HA LYS 148 3.88 1 0.04 0.21 * peak 1121 Upper H VAL 168 - H LEU 169 4.09 7 0.10 0.25 ++ * + +++ peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 13 0.22 0.30 + + ++++++ ++* + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++*++++++++ VdW N LEU 55 - CD1 LEU 55 3.05 1 0.02 0.23 * VdW CG GLU 85 - C GLU 85 2.90 1 0.01 0.24 * VdW O ASN 107 - CB SER 108 2.90 1 0.04 0.20 * VdW CG MET 117 - C MET 117 2.90 1 0.08 0.24 * VdW O ASN 120 - C LYS 121 2.80 3 0.05 0.23 + + * VdW HA ASP 123 - CD PRO 124 2.60 12 0.20 0.31 +++ +++ ++ + + * + VdW CG PHE 132 - C PHE 132 2.90 1 0.02 0.23 * VdW HA LYS 156 - CD PRO 157 2.60 2 0.05 0.29 + * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.20 * VdW N LEU 169 - CD1 LEU 169 3.05 1 0.02 0.23 * Angle PHI ASN 93 -85.00 -59.00 1 2.50 5.10 * Angle PHI TYR 95 -138.00 -108.00 2 2.37 5.58 + * Angle PHI LYS 136 -73.00 -53.00 1 0.45 5.59 * 12 violated distance constraints. 3 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.51 +/- 0.08 A (0.43..0.68 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.06 A (0.91..1.12 A; 20 structures)