Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 47.11 18 0.1022 1.60 36 37.0 0.36 18 2.7888 12.01 2 48.99 16 0.1028 1.66 43 38.7 0.46 23 3.1576 15.56 3 49.21 20 0.1020 1.59 47 39.8 0.41 30 3.3347 13.38 4 49.80 18 0.1013 1.60 42 41.8 0.43 16 3.3582 16.67 5 49.99 19 0.1018 1.69 42 41.2 0.67 19 2.8110 12.40 6 50.67 17 0.1032 1.59 51 42.0 0.39 16 3.0387 12.88 7 52.25 22 0.1038 1.60 50 45.6 0.43 15 3.0307 17.80 8 53.43 20 0.1079 1.69 44 42.9 0.55 23 2.9629 13.22 9 54.51 24 0.1052 1.59 46 44.8 0.69 21 3.0859 12.34 10 54.60 24 0.1104 1.61 32 42.8 0.41 20 3.0139 12.91 11 55.32 23 0.1064 1.51 50 47.0 0.47 22 3.1986 15.42 12 55.36 23 0.1044 1.59 56 47.0 0.45 24 3.7795 18.88 13 55.75 23 0.1103 1.69 38 41.6 0.50 22 3.2617 15.32 14 56.27 18 0.1050 1.59 56 48.2 0.53 27 3.9086 20.51 15 56.46 26 0.1098 1.60 42 43.6 0.50 21 3.0229 11.75 16 57.53 29 0.1082 1.16 62 47.6 0.43 20 3.5583 17.33 17 57.64 26 0.1068 1.09 53 48.8 0.43 28 4.0793 19.06 18 57.97 21 0.1099 1.64 53 45.0 0.69 17 3.2474 18.00 19 58.78 25 0.1115 1.59 57 47.7 0.43 19 3.1183 15.76 20 58.87 24 0.1077 1.49 58 49.8 0.61 23 3.9390 23.78 Ave 54.02 22 0.1060 1.56 48 44.2 0.49 21 3.2848 15.75 +/- 3.54 3 0.0032 0.15 8 3.5 0.10 4 0.3681 3.18 Min 47.11 16 0.1013 1.09 32 37.0 0.36 15 2.7888 11.75 Max 58.87 29 0.1115 1.69 62 49.8 0.69 30 4.0793 23.78 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PRO 29 - H ASP 30 3.46 16 0.66 0.77 ++++++*+++ + ++ +++ peak 416 Upper HG12 ILE 32 - QD2 LEU 36 3.25 17 0.68 0.74 ++++ + +*++++++++++ peak 176 Upper QD PHE 50 - HB VAL 71 3.77 13 0.71 1.08 + + +++++ + *++++ peak 175 Upper QE PHE 50 - HG12 ILE 63 4.47 16 0.74 1.02 ++++++ +++++++*+ + peak 252 Upper HB2 GLN 51 - HA ILE 63 5.50 10 0.53 0.83 + + + + * + ++++ peak 325 Upper HB3 GLN 51 - HB3 ARG 52 3.75 20 0.80 0.95 +*++++++++++++++++++ peak 1229 Upper H ILE 63 - QG2 THR 115 5.00 6 0.49 0.68 + +*+ + + peak 990 Upper HA2 GLY 78 - HB3 GLU 83 5.15 12 0.66 1.01 ++ +++++ ++* ++ peak 546 Upper HA VAL 79 - HB3 LEU 84 4.72 16 0.82 1.32 ++++++++ *++ ++++ + peak 578 Upper QG1 VAL 79 - H SER 81 3.76 20 1.35 1.64 +++++++++++++++++*++ peak 455 Upper HB3 GLU 85 - H ASP 88 4.19 16 0.74 0.99 + ++++* +++++++ +++ peak 1747 Upper HA ASN 86 - HB2 LEU 87 5.50 19 0.77 0.99 +++++++ +++*++++++++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 4.81 20 0.67 0.77 *+++++++++++++++++++ peak 638 Upper H GLY 101 - HB ILE 102 5.05 8 0.56 0.70 + * + ++ ++ + peak 978 Upper H ILE 102 - HG13 ILE 102 3.68 15 0.68 1.08 ++ + +++++*++++ ++ peak 575 Upper H VAL 103 - QG2 VAL 103 3.15 16 0.67 0.79 +++ +++++*+++ + +++ peak 1117 Upper HB2 ARG 104 - H ASP 106 3.66 9 0.51 0.77 + +++ + + + +* peak 446 Upper H SER 108 - HB3 GLU 109 4.68 6 0.44 0.79 + + +++ * peak 614 Upper HA PHE 147 - QE PHE 147 3.61 20 1.50 1.69 ++++++++++++*+++++++ peak 214 VdW HA ASP 28 - CD PRO 29 2.60 19 0.27 0.31 ++++ ++++++*++++++++ VdW O ASP 28 - HG13 ILE 32 2.30 7 0.16 0.29 * + + + +++ VdW CG2 ILE 32 - CD1 LEU 36 3.20 12 0.15 0.24 + ++*+ + ++ ++ ++ VdW N VAL 34 - CG2 VAL 34 2.85 9 0.11 0.25 + ++ ++*+ + + VdW H VAL 34 - CG2 VAL 34 2.55 9 0.17 0.38 + ++ *+++ + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++*++++++++++ VdW CG2 THR 39 - C THR 39 2.90 7 0.19 0.22 + + + + *+ + VdW CG2 THR 46 - C THR 46 2.90 9 0.19 0.24 *+ +++ + + ++ VdW CG2 THR 46 - O THR 46 2.90 7 0.19 0.26 + +++ + * + VdW HA LEU 47 - HB ILE 102 2.00 8 0.15 0.38 + + ++ + * + + VdW HG LEU 47 - O LEU 47 2.30 17 0.25 0.33 +++*++++ +++ + +++++ VdW O GLN 51 - HA ILE 63 2.30 8 0.18 0.36 + + + + + +* + VdW N TYR 60 - HD2 PRO 61 2.45 7 0.14 0.69 ++ + * + + + VdW CB TYR 60 - CD PRO 61 3.20 6 0.13 0.34 + + + * + + VdW HA VAL 64 - CD PRO 65 2.60 8 0.15 0.25 + *++ + +++ VdW CG1 VAL 64 - C VAL 64 2.90 6 0.09 0.32 + ++ +* + VdW CG1 VAL 75 - C VAL 75 2.90 6 0.10 0.29 +++ + * + VdW CG1 VAL 79 - HB2 LEU 84 2.60 8 0.16 0.55 ++ ++ * + ++ VdW CG2 VAL 79 - CA LEU 84 3.20 7 0.13 0.36 * + + + ++ + VdW O THR 80 - N LEU 84 2.75 12 0.20 0.27 ++* ++++ + +++ + VdW CA LEU 84 - CD2 LEU 84 3.00 6 0.08 0.27 + +* + + + VdW HA LEU 84 - CD2 LEU 84 2.60 6 0.09 0.35 *+ + ++ + VdW O LEU 84 - HB2 LEU 87 2.30 7 0.16 0.35 + + ++ ++ * VdW CG1 VAL 90 - C VAL 90 2.90 12 0.18 0.33 + +++ + +++ +++* VdW N ILE 102 - CG2 ILE 102 2.85 7 0.19 0.25 + + + + + * + VdW CG2 ILE 102 - CD1 ILE 102 3.00 18 0.23 0.27 +++++++++ +*++ +++++ VdW CG1 ILE 102 - C ILE 102 2.90 19 0.27 0.33 ++++++++++++++*+ +++ VdW HG12 ILE 102 - C ILE 102 2.50 17 0.27 0.44 +++++++ +++ *+++ +++ VdW HG12 ILE 102 - N VAL 103 2.45 18 0.25 0.36 ++++++ ++ ++*+++++++ VdW O ILE 102 - CB MET 111 2.90 8 0.17 0.23 + +++ *+ + + VdW H ARG 104 - HD3 ARG 104 1.95 6 0.08 0.31 + * + ++ + VdW HG2 ARG 104 - H ASN 107 1.95 6 0.07 0.25 + + + ++ * VdW CD ARG 104 - H SER 108 2.55 6 0.08 0.30 + * + ++ + VdW HD2 ARG 104 - H GLU 109 1.95 6 0.12 0.44 + * + ++ + VdW CZ ARG 104 - HA ASN 107 2.60 6 0.11 0.39 * + + ++ + VdW CG2 VAL 113 - C VAL 113 2.90 10 0.13 0.29 * + + +++ + ++ + VdW CG MET 117 - C MET 117 2.90 6 0.11 0.24 + + * ++ + VdW CG2 ILE 119 - C ILE 119 2.90 14 0.22 0.33 + +++ ++ +*+ ++ +++ VdW O ASN 120 - C LYS 121 2.80 11 0.18 0.47 +++ + + +* + + + + VdW CG TRP 135 - C TRP 135 2.90 16 0.23 0.26 + ++ ++ ++++++ +++*+ VdW CG2 ILE 144 - CD1 ILE 144 3.00 17 0.19 0.33 ++++ ++ ++*+ +++++++ VdW CG GLU 145 - C GLU 145 2.90 7 0.16 0.24 +* + + + + + VdW HG3 GLU 145 - C GLU 145 2.50 12 0.16 0.25 +++ + ++*+ + +++ VdW CG PHE 147 - C PHE 147 2.90 16 0.20 0.25 ++++++++++ +*++ ++ VdW CD1 PHE 147 - C PHE 147 3.10 7 0.08 0.21 ++ + + * + + Angle PHI PHE 21 -129.00 -95.00 11 5.20 7.83 + *+ ++++ ++++ Angle PHI VAL 31 -76.00 -56.00 14 5.65 7.92 ++++ ++ + +*++ +++ Angle PSI THR 39 120.00 150.00 20 11.21 17.80 ++++++*+++++++++++++ Angle PSI PRO 40 116.00 150.00 20 8.01 9.46 +++++++*++++++++++++ Angle PHI SER 44 -115.00 -77.00 20 7.22 9.36 +++++++++*++++++++++ Angle PSI LEU 47 94.00 144.00 9 4.52 7.69 + +++ ++* ++ Angle PSI PRO 48 136.00 156.00 6 3.32 7.66 ++ + *+ + Angle PSI GLN 51 141.00 167.00 6 4.09 7.64 ++ ++ + * Angle PSI ARG 52 118.00 150.00 6 3.95 12.71 + + +* ++ Angle PHI SER 81 -70.00 -50.00 6 4.52 6.59 +* + +++ Angle PHI ASP 82 -77.00 -57.00 14 8.00 13.38 ++* ++++++ + +++ + Angle PHI ASP 88 -73.00 -53.00 6 3.87 7.61 + + + + * + Angle PHI ARG 97 -112.00 -88.00 7 4.24 10.05 + *+ + ++ + Angle PSI THR 99 127.00 151.00 8 4.61 12.96 + *+ ++ + ++ Angle PHI GLU 105 -69.00 -49.00 6 5.53 20.51 + + * ++ + Angle PSI GLU 105 -55.00 -35.00 18 7.95 14.54 +++++ +++++++++*+ ++ Angle PHI SER 108 -88.00 -50.00 7 4.46 9.99 + + * + ++ + Angle PSI SER 108 -45.00 9.00 6 5.44 23.78 + + + ++ * Angle PHI LYS 110 -109.00 -67.00 15 8.66 18.00 +++ +++++ + +++ *++ Angle PSI ALA 112 118.00 144.00 17 7.78 14.19 +++++++ + ++++++++ * Angle PSI MET 117 113.00 151.00 6 3.21 9.83 ++ + * + + Angle PHI TRP 118 -103.00 -65.00 12 5.76 13.67 +++++ ++ +++ *+ Angle PHI ILE 119 -78.00 -50.00 10 4.46 14.99 + +++ + + +* ++ Angle PSI ASN 120 -9.00 11.00 10 4.60 8.52 + +*++ ++++ + Angle PSI HIS 139 -37.00 5.00 6 4.42 15.32 + +* ++ + Angle PHI LYS 142 -75.00 -55.00 6 3.11 7.57 ++ +* + + Angle PHI GLU 145 -72.00 -52.00 12 4.53 9.24 +++ + +++ ++ *++ Angle PHI CYS 153 -71.00 -51.00 18 6.89 9.39 +++++++++++++ ++ *++ 19 violated distance constraints. 45 violated van der Waals constraints. 28 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.48 +/- 1.09 A (2.81..6.47 A; 20 structures) Average heavy atom RMSD to mean : 4.78 +/- 1.05 A (3.10..6.90 A; 20 structures)