Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 40.29 5 0.0575 1.11 15 28.3 0.40 22 3.2604 18.63 2 40.37 3 0.0569 1.07 23 29.0 0.52 25 3.2442 13.25 3 41.20 4 0.0589 1.07 13 26.8 0.33 21 3.2680 15.22 4 41.37 4 0.0579 1.11 18 29.8 0.34 23 3.2421 14.98 5 41.67 6 0.0584 1.31 20 30.7 0.38 24 3.2817 15.56 6 41.78 5 0.0584 1.09 18 30.2 0.35 21 3.2358 16.87 7 41.89 6 0.0582 1.11 22 30.1 0.41 19 3.1914 16.97 8 42.08 4 0.0587 1.10 17 32.4 0.36 19 3.0890 14.52 9 42.91 6 0.0597 1.09 19 30.1 0.31 18 3.1240 15.47 10 43.02 4 0.0598 1.20 19 29.4 0.37 25 3.1701 13.87 11 43.08 3 0.0599 1.08 17 28.2 0.39 18 3.2135 17.20 12 43.75 3 0.0603 1.08 21 30.5 0.41 22 2.9463 13.55 13 43.80 7 0.0589 1.03 27 34.1 0.45 20 3.0083 14.52 14 43.83 4 0.0608 1.12 18 30.4 0.39 20 2.8912 16.12 15 43.83 5 0.0591 1.04 26 31.8 0.43 23 3.5074 19.06 16 44.35 5 0.0601 1.17 21 30.8 0.39 23 3.1421 14.35 17 44.74 4 0.0613 1.10 16 30.1 0.39 26 3.0798 14.29 18 45.01 3 0.0613 1.14 18 31.2 0.39 24 3.2222 13.10 19 45.19 6 0.0606 1.56 16 33.9 0.33 25 3.4556 16.48 20 45.24 4 0.0606 1.08 18 33.4 0.39 26 3.3745 16.21 Ave 42.97 5 0.0594 1.13 19 30.6 0.39 22 3.1974 15.51 +/- 1.53 1 0.0012 0.11 3 1.8 0.05 3 0.1490 1.64 Min 40.29 3 0.0569 1.03 13 26.8 0.31 18 2.8912 13.10 Max 45.24 7 0.0613 1.56 27 34.1 0.52 26 3.5074 19.06 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - HE1 HIS 18 4.24 20 1.08 1.56 ++++++++++++++++++*+ peak 706 Upper HB2 ASN 19 - QG2 VAL 20 3.58 19 1.01 1.12 +++++++++++ ++++++*+ peak 3801 Upper H LEU 59 - HG LEU 59 3.51 6 0.62 1.09 + + * ++ + peak 113 Upper HA ASN 86 - HG LEU 87 4.31 9 0.90 1.05 + + ++ *+ + ++ peak 3077 Upper H ASN 107 - H SER 108 3.09 9 0.90 1.31 + +* + ++ + ++ peak 603 Upper H LYS 149 - HB ILE 150 3.28 20 0.94 0.96 ++++++++++++++*+++++ peak 1845 VdW HA ASN 19 - O LEU 76 2.30 7 0.14 0.28 + + +* + + + VdW CG1 VAL 22 - C VAL 22 2.90 7 0.09 0.23 + +++ + * + VdW HA ASP 28 - CD PRO 29 2.60 19 0.26 0.30 +++++++++++++ ++*+++ VdW O LEU 36 - CB ASP 37 2.90 20 0.35 0.43 ++++++++++++++*+++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++*++++++++++ VdW HB3 TYR 60 - HD2 PRO 61 2.00 7 0.13 0.29 * ++ + + ++ VdW CG2 VAL 64 - C VAL 64 2.90 6 0.10 0.33 + + +++ * VdW CG1 VAL 103 - C VAL 103 2.90 12 0.14 0.26 ++ ++ +++ + ++* + VdW O ARG 104 - O ASN 107 2.60 8 0.16 0.28 +* + + +++ + VdW C ASN 107 - H GLU 109 2.45 11 0.18 0.38 + +* ++ +++++ + VdW HA TRP 118 - CE3 TRP 118 2.60 7 0.15 0.22 + *++ + ++ VdW O ASN 120 - C LYS 121 2.80 17 0.29 0.38 ++++++ +++++*++++ + VdW HA ASP 123 - CD PRO 124 2.60 9 0.13 0.31 ++ + +*+ +++ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.28 0.30 ++++++++++++*+++++++ Angle PSI LEU 17 123.00 153.00 20 11.57 18.63 *+++++++++++++++++++ Angle PSI HIS 18 139.00 159.00 7 4.10 9.05 ++ ++* + + Angle PHI VAL 20 -132.00 -112.00 16 6.43 8.41 +++++ * ++ ++++++++ Angle PHI VAL 31 -77.00 -57.00 7 3.69 7.61 + + + ++ * + Angle PSI VAL 34 -51.00 -31.00 12 5.37 7.12 + ++ + + * ++ ++++ Angle PSI MET 35 -35.00 -15.00 20 12.95 15.96 +++++++++++++++++++* Angle PHI LEU 36 -115.00 -83.00 15 6.38 9.48 +++++ +++++ ++ +*+ Angle PSI LEU 36 -34.00 10.00 20 13.02 17.20 ++++++++++*+++++++++ Angle PHI THR 39 -125.00 -97.00 19 7.94 10.19 ++++++++++*+++ +++++ Angle PSI THR 39 120.00 150.00 7 4.12 7.77 +++ * + ++ Angle PSI PRO 40 116.00 150.00 19 8.11 12.33 ++++++ ++++++++++*++ Angle PHI VAL 43 -130.00 -110.00 12 5.11 10.01 ++ ++ * + ++ + +++ Angle PSI VAL 43 120.00 146.00 6 4.50 6.75 * + ++ + + Angle PSI ALA 45 133.00 159.00 7 4.19 7.75 ++ + + + +* Angle PSI THR 46 118.00 138.00 6 3.78 6.23 + ++* + + Angle PSI LEU 47 94.00 144.00 14 6.42 11.74 +++ +++ + +*++ + ++ Angle PSI CYS 62 148.00 170.00 12 5.83 12.94 + +*+ + +++++ ++ Angle PHI ILE 63 -151.00 -129.00 8 4.71 9.09 ++ +* ++ ++ Angle PHI ASP 82 -75.00 -55.00 7 3.85 9.76 * ++ + +++ Angle PSI VAL 98 130.00 160.00 19 8.60 11.26 +*+++++++++++++++++ Angle PSI MET 111 134.00 160.00 14 5.86 7.42 +* + ++ +++++ +++ + Angle PSI MET 117 116.00 154.00 17 9.68 16.48 + +++++++++ +++ ++*+ Angle PHI TRP 118 -129.00 -69.00 18 7.82 10.88 +++++++++++ + +++*++ Angle PSI ASN 120 -9.00 11.00 15 6.34 11.05 + ++ + ++*+++++++ + Angle PHI TRP 135 -74.00 -54.00 6 2.82 9.04 * + +++ + Angle PHI LYS 149 -74.00 -54.00 20 10.09 11.25 ++++++++++++++++++*+ 6 violated distance constraints. 14 violated van der Waals constraints. 26 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.79 +/- 0.16 A (0.56..1.12 A; 20 structures) Average heavy atom RMSD to mean : 1.36 +/- 0.14 A (1.15..1.63 A; 20 structures)