Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.45 3 0.0107 0.45 5 7.8 0.29 2 1.0215 5.35 2 2.74 0 0.0102 0.20 5 8.6 0.30 2 1.1802 8.56 3 2.76 5 0.0108 0.27 5 8.2 0.30 5 1.3764 8.75 4 2.87 4 0.0112 0.45 6 9.8 0.26 1 0.9887 5.19 5 3.01 0 0.0091 0.20 5 9.7 0.30 6 1.4874 9.18 6 3.02 5 0.0121 0.44 6 9.3 0.25 1 1.1335 5.08 7 3.03 2 0.0115 0.39 6 10.2 0.25 1 1.0552 5.23 8 3.10 1 0.0105 0.22 6 9.8 0.30 3 1.1537 7.55 9 3.10 5 0.0125 0.43 4 9.9 0.29 2 1.1383 5.49 10 3.15 5 0.0131 0.45 5 9.8 0.28 0 1.0676 4.79 11 3.16 6 0.0134 0.42 4 9.7 0.27 2 1.1235 5.78 12 3.26 6 0.0142 0.44 5 9.2 0.31 1 1.0277 5.55 13 3.33 2 0.0109 0.33 3 10.2 0.31 5 1.5244 11.32 14 3.37 3 0.0112 0.27 6 11.0 0.29 4 1.2600 7.35 15 3.50 3 0.0130 0.55 6 9.0 0.30 5 1.4930 10.15 16 3.54 2 0.0115 0.26 5 11.3 0.30 2 1.3952 8.33 17 3.55 5 0.0117 0.35 6 10.4 0.30 5 1.4998 8.32 18 3.56 4 0.0135 0.46 3 10.9 0.29 1 1.0483 5.61 19 3.56 6 0.0136 0.40 8 10.8 0.25 2 1.0428 6.03 20 3.56 4 0.0117 0.31 6 10.0 0.30 4 1.5068 10.86 Ave 3.18 4 0.0118 0.36 5 9.8 0.29 3 1.2262 7.22 +/- 0.31 2 0.0013 0.10 1 0.9 0.02 2 0.1905 2.04 Min 2.45 0 0.0091 0.20 3 7.8 0.25 0 0.9887 4.79 Max 3.56 6 0.0142 0.55 8 11.3 0.31 6 1.5244 11.32 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 15 - HB2 LEU 15 3.43 1 0.01 0.23 * peak 74 Upper HA LEU 15 - HG LEU 15 4.00 1 0.01 0.27 * peak 3524 Upper HA LEU 15 - QQD LEU 15 2.75 1 0.07 0.21 * peak 50 Upper HA LEU 15 - QD2 LEU 15 3.14 1 0.05 0.25 * peak 50 Upper HA LEU 15 - H GLN 16 3.28 5 0.07 0.27 ++ + + * peak 220 Upper HA ASN 19 - QQG VAL 75 4.01 1 0.02 0.33 * peak 2784 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 1 0.01 0.28 * peak 2804 Upper QG1 VAL 22 - H GLN 27 5.00 1 0.01 0.24 * peak 3910 Upper H GLN 27 - QB ASP 28 4.40 1 0.02 0.31 * peak 1628 Upper H GLN 27 - HB2 ASP 28 5.03 1 0.02 0.24 * peak 1628 Upper H GLN 27 - HB3 ASP 28 5.03 1 0.04 0.27 * peak 2322 Upper QD PRO 29 - HB ILE 42 4.22 10 0.20 0.33 ++ ++++* ++ + peak 271 Upper H ILE 32 - QG2 THR 39 4.22 1 0.13 0.20 * peak 2173 Upper QG2 ILE 32 - QD1 ILE 32 2.99 1 0.01 0.24 * peak 1439 Upper QB ASN 33 - QQG VAL 34 3.58 1 0.03 0.22 * peak 1467 Upper HD22 ASN 33 - H THR 39 5.29 1 0.03 0.21 * peak 570 Upper H VAL 34 - QQD LEU 36 5.34 5 0.13 0.21 + * + ++ peak 1947 Upper QG2 THR 39 - HD3 PRO 40 3.79 10 0.23 0.46 + + ++ ++++ *+ peak 3172 Upper HA ILE 42 - QQG VAL 75 3.99 1 0.10 0.24 * peak 2793 Upper HB2 PHE 50 - HB ILE 63 5.47 5 0.09 0.26 + + * ++ peak 1566 Upper H MET 77 - QE MET 77 4.15 2 0.04 0.24 + * peak 4340 Upper HA GLU 83 - HD22 ASN 86 5.05 1 0.07 0.26 * peak 2212 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 2 0.03 0.26 +* peak 466 Upper QB ASN 86 - QQG VAL 90 4.20 1 0.02 0.22 * peak 2360 Upper H THR 99 - HB THR 99 3.34 1 0.06 0.20 * peak 2614 Upper H ASN 107 - HD22 ASN 107 5.30 1 0.03 0.55 * peak 1770 Upper H ASN 107 - H GLU 109 4.21 1 0.02 0.39 * peak 1771 Upper HA MET 111 - QQG VAL 113 4.42 4 0.17 0.21 * + + + peak 2803 Upper HD1 TRP 130 - H ASN 131 5.00 1 0.02 0.35 * peak 321 Upper HZ3 TRP 130 - QD PHE 132 3.97 1 0.02 0.24 * peak 385 Upper HD1 TRP 135 - H LYS 136 4.80 2 0.04 0.45 * + peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.54 2 0.02 0.22 * + peak 369 VdW N LEU 15 - CD1 LEU 15 3.05 1 0.01 0.24 * VdW O LEU 15 - C GLN 16 2.80 1 0.01 0.22 * VdW CG1 VAL 22 - C VAL 22 2.90 1 0.03 0.20 * VdW N TYR 23 - CG TYR 23 2.85 1 0.03 0.21 * VdW C TYR 23 - H SER 25 2.45 1 0.01 0.22 * VdW O TYR 23 - N GLN 27 2.75 1 0.01 0.21 * VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.31 ++++++++++++*+++++++ VdW CG2 ILE 32 - C ILE 32 2.90 11 0.17 0.29 + + ++ *++++ ++ VdW O ASN 33 - CA ASP 37 2.90 4 0.17 0.23 + + + * VdW O ASN 33 - HA ASP 37 2.30 4 0.07 0.26 * + + + VdW HA THR 39 - CD PRO 40 2.60 16 0.25 0.30 ++ *+++ ++++++++ ++ VdW HD2 ARG 54 - HH11 ARG 54 1.95 2 0.02 0.22 * + VdW HD3 ARG 54 - HH11 ARG 54 1.95 1 0.01 0.25 * VdW CD2 LEU 55 - C LEU 55 3.10 2 0.02 0.24 + * VdW CG1 VAL 75 - C VAL 75 2.90 14 0.20 0.24 +++++++* + ++ + ++ VdW ND2 ASN 86 - C ASN 86 2.95 1 0.03 0.20 * VdW CG1 VAL 90 - C VAL 90 2.90 1 0.05 0.20 * VdW HG2 GLU 91 - C GLU 91 2.50 1 0.01 0.29 * VdW CG MET 117 - C MET 117 2.90 1 0.13 0.23 * VdW O ASN 120 - C LYS 121 2.80 3 0.05 0.25 ++ * VdW HA ASP 123 - CD PRO 124 2.60 8 0.18 0.31 + + + + * ++ + VdW CG PHE 132 - C PHE 132 2.90 5 0.06 0.22 +* + + + VdW N LYS 156 - HD2 PRO 157 2.45 1 0.01 0.20 * VdW CB LYS 156 - CD PRO 157 3.20 1 0.01 0.27 * VdW O ASP 164 - C ILE 165 2.80 1 0.01 0.23 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 2 0.02 0.24 * + Angle PSI ILE 32 -55.00 -35.00 3 3.40 8.30 + + * Angle PHI VAL 34 -81.00 -61.00 18 6.56 9.13 +++++++++ +*+++++++ Angle PSI VAL 34 -51.00 -31.00 7 3.45 6.91 ++ + * ++ + Angle PSI MET 35 -35.00 -15.00 6 4.92 11.32 + + * + + + Angle PHI LEU 36 -115.00 -83.00 6 4.26 8.64 + + + + + * Angle PSI LEU 36 -34.00 10.00 4 2.98 5.86 + + + * Angle PSI PRO 40 116.00 150.00 5 3.56 6.74 * +++ + Angle PSI LEU 47 94.00 144.00 2 3.53 5.64 * + Angle PHI ASN 93 -85.00 -59.00 2 3.19 5.15 * + Angle PHI TYR 95 -138.00 -108.00 1 1.78 5.78 * 34 violated distance constraints. 10 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.53 +/- 0.07 A (0.40..0.69 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.06 A (0.86..1.10 A; 20 structures)