Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.59 0 0.0072 0.20 4 6.6 0.29 0 0.6130 3.38 2 1.66 1 0.0071 0.37 4 6.7 0.29 0 0.5843 3.05 3 1.67 1 0.0080 0.27 2 6.6 0.30 1 0.8435 5.52 4 1.70 0 0.0064 0.16 6 6.4 0.30 1 0.6588 5.18 5 1.72 1 0.0082 0.22 3 7.1 0.29 0 0.6095 3.19 6 1.86 1 0.0086 0.23 2 8.0 0.28 0 0.6478 3.44 7 1.96 0 0.0083 0.20 3 7.4 0.31 0 0.7356 3.47 8 1.98 1 0.0078 0.32 4 7.1 0.31 1 0.7754 5.61 9 2.06 1 0.0079 0.20 4 7.8 0.30 0 0.9295 4.81 10 2.06 1 0.0085 0.37 5 7.4 0.30 1 0.7465 5.55 11 2.07 1 0.0086 0.37 3 7.7 0.30 0 0.8617 4.76 12 2.10 0 0.0086 0.20 4 7.7 0.30 0 0.7895 3.94 13 2.10 1 0.0083 0.25 4 7.9 0.30 2 0.8668 5.50 14 2.13 2 0.0094 0.30 3 7.3 0.29 1 0.8801 7.04 15 2.16 1 0.0093 0.32 4 7.3 0.30 1 0.9185 5.21 16 2.17 0 0.0087 0.19 3 8.0 0.28 1 0.8067 5.30 17 2.19 3 0.0101 0.51 4 7.6 0.30 0 0.8516 4.59 18 2.20 0 0.0083 0.20 4 8.0 0.27 0 0.9052 4.58 19 2.21 1 0.0079 0.21 4 8.4 0.30 0 0.7463 3.97 20 2.22 0 0.0089 0.19 5 8.3 0.29 0 0.6481 3.38 Ave 1.99 1 0.0083 0.26 4 7.5 0.29 0 0.7709 4.57 +/- 0.21 1 0.0008 0.09 1 0.6 0.01 1 0.1093 1.04 Min 1.59 0 0.0064 0.16 2 6.4 0.27 0 0.5843 3.05 Max 2.22 3 0.0101 0.51 6 8.4 0.31 2 0.9295 7.04 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 3.24 1 0.02 0.32 * peak 220 Upper QG1 VAL 20 - H LYS 114 4.03 2 0.03 0.32 +* peak 2804 Upper H ARG 58 - QQD LEU 59 5.44 3 0.05 0.23 +* + peak 2174 Upper QD ARG 58 - QB LEU 59 3.68 1 0.02 0.25 * peak 2264 Upper HA VAL 75 - HG LEU 76 4.88 2 0.04 0.37 * + peak 4648 Upper H MET 77 - QE MET 77 4.15 1 0.02 0.20 * peak 4340 Upper H GLU 85 - HG3 GLU 85 4.13 1 0.01 0.27 * peak 466 Upper H ASN 107 - HD22 ASN 107 5.24 1 0.04 0.37 * peak 1770 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.24 * peak 913 Upper QG PRO 124 - H ASP 125 4.08 1 0.03 0.21 * peak 1092 Upper HD1 TRP 135 - H LYS 136 4.75 1 0.03 0.51 * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.43 1 0.02 0.27 * peak 369 VdW HA ASP 28 - CD PRO 29 2.60 19 0.25 0.31 ++++++*++++++++ ++++ VdW CG2 ILE 32 - C ILE 32 2.90 1 0.17 0.21 * VdW O ASN 33 - C ASP 37 2.80 1 0.01 0.23 * 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 0.23 * VdW CG1 VAL 75 - C VAL 75 2.90 13 0.21 0.24 *+ ++ + ++ +++++ + VdW CG GLU 91 - C GLU 91 2.90 1 0.01 0.24 * VdW HG2 GLU 91 - C GLU 91 2.50 1 0.01 0.22 * VdW CG1 VAL 103 - C VAL 103 2.90 1 0.03 0.28 * VdW HD2 ARG 104 - HH11 ARG 104 1.95 1 0.01 0.22 * VdW CG MET 117 - C MET 117 2.90 1 0.11 0.24 * VdW O ASN 120 - C LYS 121 2.80 2 0.06 0.25 * + VdW HA ASP 123 - CD PRO 124 2.60 6 0.18 0.31 ++ + +* + VdW C ASP 123 - H ASP 125 2.45 3 0.04 0.23 ++ * VdW CG PHE 132 - C PHE 132 2.90 2 0.02 0.25 + * VdW HA LYS 156 - CD PRO 157 2.60 2 0.04 0.25 + * Angle PHI ASN 93 -85.00 -59.00 5 3.48 5.55 ++ * ++ Angle PHI TYR 95 -138.00 -108.00 1 2.23 5.61 * Angle PSI MET 117 116.00 154.00 2 2.92 7.04 +* Angle PHI TRP 118 -129.00 -69.00 1 2.74 5.50 * 12 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.51 +/- 0.08 A (0.35..0.69 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.08 A (0.85..1.18 A; 20 structures)