Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 61.25 9 0.0672 1.50 39 46.1 0.43 27 3.1935 11.83 2 62.33 9 0.0680 1.37 32 45.7 0.44 34 3.5178 11.96 3 63.48 10 0.0692 1.42 34 42.0 0.51 25 3.6313 15.64 4 63.74 6 0.0681 1.46 38 44.0 0.44 31 3.8346 22.61 5 63.90 5 0.0687 1.45 29 46.1 0.41 40 4.0117 16.10 6 64.77 6 0.0668 1.36 45 47.4 0.58 38 4.5468 26.90 7 65.09 8 0.0699 1.05 31 43.8 0.42 39 3.7846 13.42 8 65.09 7 0.0704 1.40 36 42.6 0.69 34 3.4240 12.64 9 65.32 10 0.0708 1.38 35 42.8 0.50 23 3.0231 11.13 10 65.91 6 0.0676 1.34 46 46.9 0.70 27 3.6873 16.77 11 66.23 6 0.0672 1.40 50 49.6 0.55 41 4.1657 24.39 12 66.41 11 0.0709 1.39 38 45.3 0.42 34 3.5548 15.78 13 67.01 4 0.0692 1.39 45 49.1 0.51 37 4.0343 19.16 14 67.27 7 0.0701 1.16 34 44.9 0.36 44 4.6975 25.20 15 67.27 11 0.0694 1.18 42 50.3 0.72 26 3.7037 19.49 16 67.86 7 0.0694 1.08 47 52.1 0.55 33 3.4784 17.05 17 68.32 7 0.0695 1.19 59 51.5 0.38 44 3.9433 14.39 18 68.59 7 0.0678 1.30 58 51.6 0.56 34 4.3218 22.71 19 69.10 6 0.0706 2.18 38 46.4 0.52 38 4.4721 24.82 20 69.71 6 0.0689 1.36 46 48.3 0.54 26 5.0372 39.76 Ave 65.93 7 0.0690 1.37 41 46.8 0.51 34 3.9032 19.09 +/- 2.22 2 0.0012 0.22 8 3.0 0.10 6 0.5033 6.77 Min 61.25 4 0.0668 1.05 29 42.0 0.36 23 3.0231 11.13 Max 69.71 11 0.0709 2.18 59 52.1 0.72 44 5.0372 39.76 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 18 1.08 2.18 +++++ +++ ++++++++*+ peak 706 Upper HB2 ASN 19 - QG2 VAL 20 3.58 17 0.98 1.25 +++ ++++++++*+++ ++ peak 3801 Upper H LEU 36 - H ASP 37 3.15 6 0.54 1.09 ++* ++ + peak 2198 Upper HA ILE 42 - QG1 VAL 43 4.33 10 0.55 1.11 + ++ ++ + + ++ * peak 2943 Upper H ASN 107 - H SER 108 2.94 20 1.25 1.50 *+++++++++++++++++++ peak 424 Upper HB3 GLU 109 - HA LYS 110 3.74 8 0.75 1.17 + + + + +* ++ peak 801 Upper H LYS 149 - HB ILE 150 3.34 10 0.90 0.95 + + + *++ + ++ + peak 1845 VdW HA VAL 20 - O LYS 114 2.30 6 0.14 0.32 + + +++ * VdW HA ASP 28 - CD PRO 29 2.60 16 0.22 0.27 ++ ++*+++++ + +++++ VdW O VAL 31 - CG2 VAL 34 2.90 12 0.21 0.51 +*++ + ++ ++ +++ VdW HA THR 39 - CD PRO 40 2.60 9 0.17 0.30 ++ + ++++ * + VdW N ILE 42 - CG1 ILE 42 2.85 17 0.22 0.24 + + *++++++++++++++ VdW HA ILE 42 - O VAL 75 2.30 7 0.16 0.28 ++ + + + +* VdW HA LEU 47 - CD PRO 48 2.60 15 0.22 0.28 +++ +*+ + +++ +++++ VdW O LEU 59 - O TYR 60 2.60 8 0.16 0.56 ++ + + + +* + VdW CB TYR 60 - HD2 PRO 61 2.60 6 0.14 0.35 + + + *+ + VdW HB3 TYR 60 - HD2 PRO 61 2.00 9 0.18 0.55 ++++ + ++ *+ VdW CG1 VAL 64 - C VAL 64 2.90 15 0.25 0.33 ++++ +* + ++++++++ VdW CG2 VAL 64 - HD2 PRO 65 2.60 9 0.17 0.30 + + + + *++ + + VdW N VAL 75 - CG1 VAL 75 2.85 7 0.12 0.24 * +++ ++ + VdW CG2 VAL 75 - C VAL 75 2.90 11 0.16 0.33 + *++ ++++ ++ + VdW CG1 VAL 79 - C VAL 79 2.90 6 0.10 0.33 +* + + + + VdW O THR 80 - H LEU 84 1.80 6 0.15 0.29 + + + + * + VdW CG1 VAL 90 - C VAL 90 2.90 6 0.14 0.31 + + + + * + VdW O ILE 102 - N MET 111 2.75 10 0.21 0.30 ++ ++ + +* + + + VdW HA TRP 118 - CE3 TRP 118 2.60 15 0.29 0.51 ++++ + * +++ ++++++ VdW HA TRP 118 - HE3 TRP 118 2.00 15 0.33 0.69 ++++ + *++ + ++++++ VdW N ILE 119 - HG13 ILE 119 2.45 9 0.11 0.28 +* + + + ++++ VdW H ILE 119 - CG1 ILE 119 2.55 6 0.15 0.36 + + + ++* VdW HA ASP 123 - CD PRO 124 2.60 8 0.12 0.31 + + + * ++ + + VdW CG2 ILE 144 - C ILE 144 2.90 7 0.13 0.33 * + + + ++ + VdW CG2 THR 146 - C THR 146 2.90 13 0.21 0.30 ++*+ +++++++ + + VdW CG2 ILE 150 - C ILE 150 2.90 20 0.29 0.31 +*++++++++++++++++++ Angle PSI LEU 17 123.00 153.00 19 11.35 15.70 +++ +++++*++++++++++ Angle PHI VAL 20 -132.00 -112.00 13 6.47 11.72 ++++ + + + ++++ +* Angle PHI VAL 31 -77.00 -57.00 15 6.33 11.33 + +++++++*++ + +++ Angle PSI VAL 31 -54.00 -30.00 16 7.03 15.64 +* +++++ ++ +++++++ Angle PHI ILE 32 -73.00 -53.00 10 6.15 15.50 +* + + ++ ++ ++ Angle PHI ASN 33 -74.00 -54.00 11 4.66 7.64 ++ ++ ++++* ++ Angle PSI ASN 33 -52.00 -32.00 8 3.79 8.41 ++ ++ + + + * Angle PHI VAL 34 -81.00 -61.00 8 4.27 17.05 ++ + ++ * ++ Angle PSI PRO 40 116.00 150.00 20 6.84 8.11 +++++++++++*++++++++ Angle PSI ILE 42 123.00 143.00 19 8.19 12.85 +++*+++ ++++++++++++ Angle PSI VAL 43 120.00 146.00 9 3.44 8.59 + ++++ + ++ * Angle PSI SER 44 123.00 143.00 14 5.67 9.59 ++ + +++ ++ +++ +*+ Angle PSI ARG 54 127.00 165.00 7 3.56 10.47 + +++ + + * Angle PHI LEU 59 -150.00 -114.00 9 3.93 10.66 * +++++ +++ Angle PSI LEU 59 127.00 163.00 6 3.59 17.03 +*+ ++ + Angle PHI CYS 62 -151.00 -119.00 11 5.02 13.84 + +* +++ + ++++ Angle PSI CYS 62 148.00 170.00 10 6.88 19.49 + +++++ *++ + Angle PHI ILE 63 -151.00 -129.00 14 6.94 13.70 + ++++++++ +*++ + Angle PHI SER 66 -124.00 -76.00 8 3.75 8.26 + ++ + +*+ + Angle PHI VAL 71 -144.00 -114.00 11 5.79 13.09 ++ + +++* +++ + Angle PHI LEU 76 -116.00 -96.00 8 3.97 11.49 + +++ + * + + Angle PHI LEU 87 -72.00 -52.00 15 5.85 9.19 ++ ++ +++++++ +* ++ Angle PHI ALA 89 -75.00 -55.00 14 5.98 10.88 ++ +*+ ++ ++ +++++ Angle PHI VAL 90 -72.00 -52.00 12 4.45 8.03 + ++ + +++ +*+++ Angle PSI VAL 90 -56.00 -34.00 10 4.93 11.81 + + ++ +++ + + * Angle PHI GLU 91 -77.00 -57.00 14 7.21 14.22 +++ * ++ +++++ ++ + Angle PSI GLY 92 -48.00 -18.00 7 4.39 9.45 + + ++++ * Angle PHI ASN 93 -85.00 -59.00 10 4.92 8.24 + ++ ++++* ++ Angle PSI TYR 95 143.00 167.00 7 2.68 6.38 + +++ + * + Angle PHI GLU 96 -157.00 -125.00 19 8.27 11.30 ++++++++++++++++*++ Angle PHI ARG 97 -112.00 -88.00 6 3.36 8.73 + + ++*+ Angle PSI VAL 98 130.00 160.00 18 8.50 15.78 ++++++++ +*++++++++ Angle PHI VAL 100 -145.00 -125.00 13 5.88 10.78 ++++ + +++++*+ + Angle PHI ILE 102 -140.00 -112.00 7 4.51 8.07 *+ +++ + + Angle PSI ILE 102 143.00 165.00 8 4.57 11.19 *+ + + + + + + Angle PHI SER 108 -88.00 -50.00 13 8.27 16.77 +++++++ *+ ++ ++ Angle PHI LYS 110 -109.00 -67.00 8 4.95 8.27 ++ * ++ ++ + Angle PHI ALA 112 -119.00 -87.00 10 4.95 8.25 ++ + *+ + ++++ Angle PSI MET 117 116.00 154.00 15 6.87 13.44 ++*+++ + + +++ ++++ Angle PHI TRP 118 -129.00 -69.00 16 8.68 19.16 ++++++ + ++*++++++ Angle PSI ILE 119 -41.00 -21.00 12 11.54 39.76 ++++ + + ++ + ++* Angle PHI ASN 120 -107.00 -79.00 8 6.18 35.51 + + + + + ++* Angle PSI ASN 120 -9.00 11.00 14 6.26 12.76 +++ + *+ ++++ ++++ Angle PSI GLU 129 128.00 150.00 6 2.65 8.02 * + ++ + + Angle PHI LYS 149 -74.00 -54.00 20 8.49 10.31 +++*++++++++++++++++ 7 violated distance constraints. 26 violated van der Waals constraints. 45 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.50 +/- 0.29 A (1.12..2.30 A; 20 structures) Average heavy atom RMSD to mean : 1.99 +/- 0.29 A (1.63..2.83 A; 20 structures)