Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.28 1 0.0104 0.33 5 8.1 0.28 0 0.7473 4.12 2 2.29 2 0.0111 0.36 5 7.9 0.30 0 0.7418 3.61 3 2.39 0 0.0099 0.19 5 8.3 0.30 0 0.8007 4.51 4 2.48 2 0.0101 0.33 5 8.4 0.30 0 0.8814 4.29 5 2.50 3 0.0119 0.31 4 8.1 0.30 0 0.8824 3.35 6 2.60 2 0.0116 0.33 5 9.4 0.27 0 0.7661 3.30 7 2.65 2 0.0106 0.28 4 9.0 0.30 3 1.2054 9.26 8 2.75 2 0.0098 0.24 6 9.0 0.30 2 1.0935 5.90 9 2.79 3 0.0130 0.47 4 8.6 0.29 1 0.9373 5.15 10 2.81 2 0.0118 0.32 6 9.5 0.30 1 0.9808 6.03 11 2.87 2 0.0116 0.23 4 9.5 0.30 2 1.0425 6.20 12 2.88 2 0.0124 0.65 5 8.2 0.29 1 1.0430 6.28 13 2.89 3 0.0103 0.24 6 9.3 0.33 1 1.1038 6.24 14 2.90 2 0.0120 0.48 5 8.8 0.30 1 0.9562 6.08 15 2.93 1 0.0104 0.34 8 9.6 0.31 0 0.8654 3.69 16 2.93 3 0.0113 0.33 7 9.4 0.30 1 0.9432 6.10 17 2.94 3 0.0132 0.64 6 8.4 0.30 2 0.9362 6.19 18 2.99 5 0.0138 0.36 4 9.0 0.30 1 0.9630 5.79 19 3.01 4 0.0124 0.38 5 9.5 0.30 4 1.1135 6.48 20 3.06 4 0.0121 0.35 6 9.6 0.30 1 0.8818 5.05 Ave 2.75 2 0.0115 0.36 5 8.9 0.30 1 0.9443 5.38 +/- 0.24 1 0.0011 0.12 1 0.6 0.01 1 0.1257 1.40 Min 2.28 0 0.0098 0.19 4 7.9 0.27 0 0.7418 3.30 Max 3.06 5 0.0138 0.65 8 9.6 0.33 4 1.2054 9.26 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA SER 14 - H LEU 15 3.25 2 0.03 0.30 + * peak 75 Upper QG GLN 16 - H LEU 17 3.97 1 0.02 0.32 * peak 3168 Upper HA ASN 19 - QQG VAL 75 4.01 1 0.01 0.29 * peak 2784 Upper H VAL 20 - QB LEU 76 3.78 1 0.02 0.32 * peak 797 Upper QG1 VAL 20 - H LYS 114 3.96 1 0.02 0.34 * peak 2804 Upper H MET 35 - QE MET 35 4.62 1 0.09 0.24 * peak 2897 Upper QE MET 35 - QB ASN 86 3.95 1 0.06 0.22 * peak 1864 Upper HB3 LEU 36 - H ASP 37 4.40 2 0.02 0.24 * + peak 1433 Upper HA ILE 42 - QQD LEU 76 4.17 1 0.02 0.33 * peak 4647 Upper H VAL 43 - HB VAL 75 4.31 1 0.02 0.31 * peak 2781 Upper HG2 GLN 51 - H ARG 52 4.04 1 0.01 0.23 * peak 1853 Upper QQD LEU 59 - QB ASP 125 4.34 1 0.01 0.23 * peak 2188 Upper H TYR 60 - QB MET 126 4.89 2 0.07 0.28 * + peak 789 Upper H MET 77 - QE MET 77 4.15 1 0.06 0.21 * peak 4340 Upper HG3 MET 77 - H GLY 78 4.92 1 0.05 0.21 * peak 4696 Upper HA GLU 83 - QD2 ASN 86 4.05 1 0.06 0.21 * peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.78 2 0.08 0.22 * + peak 2212 Upper QB ASN 86 - QQG VAL 90 4.20 3 0.06 0.29 + + * peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.70 2 0.06 0.28 + * peak 2125 Upper H THR 99 - HB THR 99 3.20 6 0.10 0.33 *+ + + + + peak 2201 Upper H ARG 104 - H GLU 109 4.25 1 0.01 0.21 * peak 251 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.28 * peak 1078 Upper HZ3 TRP 118 - H ILE 119 4.95 1 0.05 0.20 * peak 772 Upper HA ASP 123 - H ASP 125 3.75 1 0.04 0.38 * peak 1087 Upper QB ASP 123 - QG MET 126 4.18 1 0.01 0.24 * peak 3109 Upper HD1 TRP 135 - H LYS 136 4.54 2 0.06 0.65 * + peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.43 2 0.04 0.33 + * peak 369 Upper QG2 ILE 144 - QG GLU 145 4.48 3 0.06 0.48 + * + peak 4236 Upper QG2 ILE 144 - HA LYS 148 3.77 1 0.07 0.22 * peak 1121 Upper H VAL 168 - H LEU 169 3.97 3 0.08 0.36 * + + peak 1899 VdW N LEU 8 - CD1 LEU 8 3.05 1 0.01 0.23 * VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 +++++++++++++++*++++ VdW CG2 ILE 32 - C ILE 32 2.90 15 0.21 0.24 ++ ++ *++++ ++++++ VdW O ASN 33 - C ASP 37 2.80 1 0.01 0.28 * VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++*++++++++++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 17 0.22 0.28 +++ +++++ ++++*++++ VdW CG1 VAL 90 - C VAL 90 2.90 1 0.05 0.21 * VdW H SER 108 - H GLU 109 1.90 1 0.02 0.22 * VdW CG MET 117 - C MET 117 2.90 4 0.14 0.24 * + + + VdW O ASN 120 - C LYS 121 2.80 4 0.07 0.25 + + +* VdW HA ASP 123 - CD PRO 124 2.60 9 0.20 0.31 + + + +++*++ VdW C ASP 123 - H ASP 125 2.45 1 0.04 0.33 * VdW CG PHE 132 - C PHE 132 2.90 5 0.06 0.24 ++ + * + VdW CG ARG 137 - C ARG 137 2.90 4 0.13 0.24 + * + + VdW HA LYS 156 - CD PRO 157 2.60 1 0.05 0.29 * VdW N VAL 168 - CG2 VAL 168 2.85 1 0.01 0.23 * Angle PSI VAL 34 -51.00 -31.00 1 0.82 5.32 * Angle PSI LEU 47 94.00 144.00 1 2.82 5.52 * Angle PHI ASN 93 -85.00 -59.00 7 4.08 6.24 ++++ * + + Angle PHI TYR 95 -138.00 -108.00 2 2.62 6.48 + * Angle PSI MET 117 116.00 154.00 3 3.41 9.26 * + + Angle PHI TRP 118 -129.00 -69.00 3 3.19 6.82 * + + Angle PHI LYS 136 -73.00 -53.00 2 0.86 6.28 * + Angle PHI ARG 137 -74.00 -54.00 1 0.53 5.11 * Angle PHI PHE 143 -76.00 -56.00 1 1.34 5.79 * 30 violated distance constraints. 9 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.51 +/- 0.08 A (0.40..0.72 A; 20 structures) Average heavy atom RMSD to mean : 1.00 +/- 0.08 A (0.83..1.17 A; 20 structures)